********>Master Bugfix File - Amber 10 Bug fixes 1 to 35 Programs: AMBER 10 Description: This is the master bugfix file for Amber 10. It contains all of the bugfixes released to date in a single patch script. Usage: Save this file in your $AMBERHOME directory along with the script apply_bugfix_all.x (http://ambermd.org/bugfixes/10.0/apply_bugfix_all.x and then apply this patch file to your amber 10 distribution as follows: cd $AMBERHOME chmod 700 apply_bugfix_all.x ./apply_bugfix_all.x bugfix.all If you have already patched some files the patch program should realise this and skip them. If you have trouble then you may need to apply each of the bug fixes separately. ----------------------------------------------------------------------------- ********>Bugfix 1: Author: Kim F. Wong Date: 05/05/2008 Programs: sander Description: The umbrella forces are not accumulated correctly if the atoms involved in the reaction coordinate do not reside on the master node of a sander job. Fix: apply the following patch to amber10/src/sander/evb_umb.f, amber10/src/sander/evb_umb_primitive.f, amber10/src/sander/runmd.f and amber10/src/sander/sander.f ------------------------------------------------------------------------------ Index: src/sander/evb_umb.f =================================================================== RCS file: /thr/loyd/case/cvsroot/amber10/src/sander/evb_umb.f,v retrieving revision 1.12 diff -c -r1.12 evb_umb.f *** src/sander/evb_umb.f 7 Apr 2008 16:35:55 -0000 1.12 --- src/sander/evb_umb.f 30 Apr 2008 20:21:50 -0000 *************** *** 5,11 **** # include "dprec.h" ! subroutine evb_umb ( f, q, mass, natom ) use constants, only: kB use evb_parm, only: k_umb, r0_umb, evb_dyn, nbias, dbonds_RC, bond_RC & --- 5,11 ---- # include "dprec.h" ! subroutine evb_umb ( f, q, mass, natom, istart3, iend3 ) use constants, only: kB use evb_parm, only: k_umb, r0_umb, evb_dyn, nbias, dbonds_RC, bond_RC & *************** *** 21,27 **** #include "md.h" ! integer, intent( in) :: natom _REAL_ , intent( in) :: q(natom*3) _REAL_ , intent( in) :: mass(natom) _REAL_ , intent(inout) :: f(natom*3) --- 21,27 ---- #include "md.h" ! integer, intent( in) :: natom, istart3, iend3 _REAL_ , intent( in) :: q(natom*3) _REAL_ , intent( in) :: mass(natom) _REAL_ , intent(inout) :: f(natom*3) *************** *** 110,116 **** enddo do n = 1, nbias ! f(:) = f(:) + evb_fbias(:,n) evb_frc%evb_nrg = evb_frc%evb_nrg + evb_bias%nrg_bias(n) enddo --- 110,118 ---- enddo do n = 1, nbias ! do m = istart3, iend3 ! f(m) = f(m) + evb_fbias(m,n) ! enddo evb_frc%evb_nrg = evb_frc%evb_nrg + evb_bias%nrg_bias(n) enddo *************** *** 173,179 **** enddo do n = 1, nbias ! f(:) = f(:) + evb_fbias(:,n) evb_frc%evb_nrg = evb_frc%evb_nrg + evb_bias%nrg_bias(n) enddo --- 175,183 ---- enddo do n = 1, nbias ! do m = istart3, iend3 ! f(m) = f(m) + evb_fbias(m,n) ! enddo evb_frc%evb_nrg = evb_frc%evb_nrg + evb_bias%nrg_bias(n) enddo Index: src/sander/evb_umb_primitive.f =================================================================== RCS file: /thr/loyd/case/cvsroot/amber10/src/sander/evb_umb_primitive.f,v retrieving revision 1.5 diff -c -r1.5 evb_umb_primitive.f *** src/sander/evb_umb_primitive.f 7 Apr 2008 16:35:55 -0000 1.5 --- src/sander/evb_umb_primitive.f 30 Apr 2008 20:21:50 -0000 *************** *** 6,12 **** #include "assert.h" #include "dprec.h" ! subroutine evb_umb_primitive ( f, q, mass, natom ) use constants, only: kB use evb_parm, only: k_umb, r0_umb, evb_dyn, nbias, dbonds_RC, bond_RC & --- 6,12 ---- #include "assert.h" #include "dprec.h" ! subroutine evb_umb_primitive ( f, q, mass, natom, istart, iend ) use constants, only: kB use evb_parm, only: k_umb, r0_umb, evb_dyn, nbias, dbonds_RC, bond_RC & *************** *** 26,32 **** # include "files.h" # include "md.h" ! integer, intent(in ) :: natom _REAL_ , intent(in ) :: q(3,natom) _REAL_ , intent(in ) :: mass(natom) _REAL_ , intent(inout) :: f(3,natom) --- 26,32 ---- # include "files.h" # include "md.h" ! integer, intent(in ) :: natom, istart, iend _REAL_ , intent(in ) :: q(3,natom) _REAL_ , intent(in ) :: mass(natom) _REAL_ , intent(inout) :: f(3,natom) *************** *** 37,43 **** integer :: idx, jdx, kdx #ifdef LES _REAL_ :: q_centroid(3,natomCL), fharm(3,natomCL), evb_fbias(3,natomCL,nbias) & ! , q_bead(3,natomCL) #else _REAL_ :: fharm(3,natom), evb_fbias(3,natom,nbias) #endif /* LES */ --- 37,43 ---- integer :: idx, jdx, kdx #ifdef LES _REAL_ :: q_centroid(3,natomCL), fharm(3,natomCL), evb_fbias(3,natomCL,nbias) & ! , q_bead(3,natomCL), f_les(3,natom) #else _REAL_ :: fharm(3,natom), evb_fbias(3,natom,nbias) #endif /* LES */ *************** *** 179,192 **** do n = 1, nbias evb_frc%evb_nrg = evb_frc%evb_nrg + evb_bias%nrg_bias(n) #ifdef LES do nn = 1, nbead do m = 1, natomCL mm = bead_dcrypt(m,nn) ! f(:,mm) = f(:,mm) + evb_fbias(:,m,n) enddo enddo #else ! f(:,:) = f(:,:) + evb_fbias(:,:,n) #endif /* LES */ enddo --- 179,198 ---- do n = 1, nbias evb_frc%evb_nrg = evb_frc%evb_nrg + evb_bias%nrg_bias(n) #ifdef LES + f_les(:,:) = 0.0d0 do nn = 1, nbead do m = 1, natomCL mm = bead_dcrypt(m,nn) ! f_les(:,mm) = f_les(:,mm) + evb_fbias(:,m,n) enddo enddo + do m = istart, iend + f(:,m) = f(:,m) + f_les(:,m) + enddo #else ! do m = istart, iend ! f(:,m) = f(:,m) + evb_fbias(:,m,n) ! enddo #endif /* LES */ enddo *************** *** 269,282 **** do n = 1, nbias evb_frc%evb_nrg = evb_frc%evb_nrg + evb_bias%nrg_bias(n) #ifdef LES do nn = 1, nbead do m = 1, natomCL mm = bead_dcrypt(m,nn) ! f(:,mm) = f(:,mm) + evb_fbias(:,m,n) enddo enddo #else ! f(:,:) = f(:,:) + evb_fbias(:,:,n) #endif /* LES */ enddo --- 275,294 ---- do n = 1, nbias evb_frc%evb_nrg = evb_frc%evb_nrg + evb_bias%nrg_bias(n) #ifdef LES + f_les(:,:) = 0.0d0 do nn = 1, nbead do m = 1, natomCL mm = bead_dcrypt(m,nn) ! f_les(:,mm) = f_les(:,mm) + evb_fbias(:,m,n) enddo enddo + do m = istart, iend + f(:,m) = f(:,m) + f_les(:,m) + enddo #else ! do m = istart, iend ! f(:,m) = f(:,m) + evb_fbias(:,m,n) ! enddo #endif /* LES */ enddo Index: src/sander/runmd.f =================================================================== RCS file: /thr/loyd/case/cvsroot/amber10/src/sander/runmd.f,v retrieving revision 9.82 diff -c -r9.82 runmd.f *** src/sander/runmd.f 7 Apr 2008 16:35:56 -0000 9.82 --- src/sander/runmd.f 30 Apr 2008 20:21:50 -0000 *************** *** 582,588 **** do_list_update) #if defined(MPI) && defined(LES) if ( ievb == 1 .and. i_qi > 0) then ! call evb_umb ( f, cartpos, real_mass(1:natom), natom ) if( i_qi == 2 ) call qi_corrf_les ( cartpos, amass ) evb_nrg(1) = evb_frc%evb_nrg evb_nrg(2) = evb_vel0%evb_nrg --- 582,588 ---- do_list_update) #if defined(MPI) && defined(LES) if ( ievb == 1 .and. i_qi > 0) then ! call evb_umb ( f, cartpos, real_mass, natom, istart3, iend3 ) if( i_qi == 2 ) call qi_corrf_les ( cartpos, amass ) evb_nrg(1) = evb_frc%evb_nrg evb_nrg(2) = evb_vel0%evb_nrg *************** *** 595,601 **** #if defined(MPI) && defined(LES) if ( ievb /= 0 .and. i_qi == 0 ) then ! call evb_umb ( f, x, real_mass(1:natom), natom ) evb_nrg(1) = evb_frc%evb_nrg evb_nrg(2) = evb_vel0%evb_nrg if( nbias > 0 ) evb_nrg(3) = sum( evb_bias%nrg_bias(:) ) --- 595,601 ---- #if defined(MPI) && defined(LES) if ( ievb /= 0 .and. i_qi == 0 ) then ! call evb_umb ( f, x, real_mass, natom, istart3, iend3 ) evb_nrg(1) = evb_frc%evb_nrg evb_nrg(2) = evb_vel0%evb_nrg if( nbias > 0 ) evb_nrg(3) = sum( evb_bias%nrg_bias(:) ) *************** *** 660,668 **** #ifdef MPI if ( ievb /= 0 ) then #ifdef LES ! call evb_umb_primitive ( f(1:3*natom), x(1:3*natom), real_mass(1:natom), natom ) #else ! call evb_umb_primitive ( f(1:3*natom), x(1:3*natom), amass(1:natom), natom ) #endif evb_nrg(1) = evb_frc%evb_nrg evb_nrg(2) = evb_vel0%evb_nrg --- 660,668 ---- #ifdef MPI if ( ievb /= 0 ) then #ifdef LES ! call evb_umb_primitive ( f, x, real_mass, natom, istart, iend ) #else ! call evb_umb_primitive ( f, x, amass, natom, istart, iend ) #endif evb_nrg(1) = evb_frc%evb_nrg evb_nrg(2) = evb_vel0%evb_nrg *************** *** 1146,1152 **** #if defined(MPI) && defined(LES) if ( ievb == 1 .and. i_qi > 0) then ! call evb_umb ( f, cartpos, real_mass(1:natom), natom ) if( i_qi == 2 ) call qi_corrf_les ( cartpos, amass ) evb_nrg(1) = evb_frc%evb_nrg evb_nrg(2) = evb_vel0%evb_nrg --- 1146,1152 ---- #if defined(MPI) && defined(LES) if ( ievb == 1 .and. i_qi > 0) then ! call evb_umb ( f, cartpos, real_mass, natom, istart3, iend3 ) if( i_qi == 2 ) call qi_corrf_les ( cartpos, amass ) evb_nrg(1) = evb_frc%evb_nrg evb_nrg(2) = evb_vel0%evb_nrg *************** *** 1158,1164 **** #if defined(MPI) && defined(LES) if ( ievb /= 0 .and. i_qi == 0 ) then ! call evb_umb ( f, x, real_mass(1:natom), natom ) evb_nrg(1) = evb_frc%evb_nrg evb_nrg(2) = evb_vel0%evb_nrg if( nbias > 0 ) evb_nrg(3) = sum( evb_bias%nrg_bias(:) ) --- 1158,1164 ---- #if defined(MPI) && defined(LES) if ( ievb /= 0 .and. i_qi == 0 ) then ! call evb_umb ( f, x, real_mass, natom, istart3, iend3 ) evb_nrg(1) = evb_frc%evb_nrg evb_nrg(2) = evb_vel0%evb_nrg if( nbias > 0 ) evb_nrg(3) = sum( evb_bias%nrg_bias(:) ) *************** *** 1178,1186 **** #if defined(MPI) if ( ievb /= 0 ) then #ifdef LES ! call evb_umb_primitive ( f(1:3*natom), x(1:3*natom), real_mass(1:natom), natom ) #else ! call evb_umb_primitive ( f(1:3*natom), x(1:3*natom), amass(1:natom), natom ) #endif evb_nrg(1) = evb_frc%evb_nrg evb_nrg(2) = evb_vel0%evb_nrg --- 1178,1186 ---- #if defined(MPI) if ( ievb /= 0 ) then #ifdef LES ! call evb_umb_primitive ( f, x, real_mass, natom, istart, iend ) #else ! call evb_umb_primitive ( f, x, amass, natom, istart, iend ) #endif evb_nrg(1) = evb_frc%evb_nrg evb_nrg(2) = evb_vel0%evb_nrg Index: src/sander/sander.f =================================================================== RCS file: /thr/loyd/case/cvsroot/amber10/src/sander/sander.f,v retrieving revision 9.61 diff -c -r9.61 sander.f *** src/sander/sander.f 27 Mar 2008 15:47:22 -0000 9.61 --- src/sander/sander.f 30 Apr 2008 20:21:50 -0000 *************** *** 697,702 **** --- 697,711 ---- call mpi_bcast ( ievb, 1, MPI_INTEGER, 0, commworld, ierr ) call mpi_bcast ( ipimd, 1, MPI_INTEGER, 0, commworld, ierr ) + !KFW + if( ievb /= 0 ) then + call mpi_bcast ( evbin, 256, MPI_CHARACTER, 0, commworld, ierr ) + if( .not. master ) then + call evb_input + call evb_init + endif + endif + !KFW #if defined(LES) call mpi_bcast ( ncopy, 1, MPI_INTEGER, 0, commworld, ierr ) call mpi_bcast ( cnum(1:natom), natom, MPI_INTEGER, 0, commworld, ierr ) ------------------------------------------------------------------------------ Temporary workarounds: none ********>Bugfix 2: Author: Scott Brozell Date: 05/05/2008 Programs: elsize Description: The functions exit, calloc, and strcmp may be undeclared because the C header files stdlib.h and string.h are not included. Fix: apply the following patch to amber10/src/etc/elsize.cc ------------------------------------------------------------------------------ *** src/etc/elsize.cc 3 Apr 2006 23:34:28 -0000 9.0 --- src/etc/elsize.cc 5 May 2008 18:10:07 -0000 *************** *** 71,76 **** --- 71,78 ---- #include #include + #include + #include #include #include ------------------------------------------------------------------------------ Temporary workarounds: do not build elsize which is rarely used. ********>Bugfix 3: Author: Ross Walker Date: 05/02/2008 Programs: sander Description: Sander QMMM runs where auto diagonalization selection is used but one of the lapack diagonalizers fails to converge can result in a segfault when the diagonalization routine attempts to fall back on the internal diagonalizer as a fail safe. Fix: apply the following patch to amber10/src/sander/qm2_load_params_and_allocate.f amber10/src/sander/qm2_scf.f ------------------------------------------------------------------------------ --- src/sander/qm2_load_params_and_allocate.f 2008-05-02 11:29:31.000000000 -0700 +++ src/sander/qm2_load_params_and_allocate.f 2008-05-02 11:21:18.000000000 -0700 @@ -1734,6 +1734,7 @@ integer :: ilaenv_blocksize integer :: diag_iterations integer :: i, ier + integer :: diag_routine_to_test abstol = 2.0d0 * dlamch('S') !tolerance for dspevr @@ -1781,12 +1782,13 @@ allocate (qmmm_scratch%mat_diag_workspace(qm2_struct%norbs,6),stat=ier) REQUIRE(ier==0) + diag_routine_to_test = 1 current_time=0.0d0 do i = 1,diag_iterations !Need to rebuild the fock matrix each time since some diag routines can destroy it. call qm2_time_diag_routines_random(qm2_struct%matsize,qm2_struct%fock_matrix) call wallclock(start_time) - call qm2_full_diagonalize(1,qm2_struct%fock_matrix,qm2_struct%norbs,qm2_struct%eigen_vectors,abstol) + call qm2_full_diagonalize(diag_routine_to_test,qm2_struct%fock_matrix,qm2_struct%norbs,qm2_struct%eigen_vectors,abstol) call wallclock(end_time) current_time = current_time + (end_time-start_time) end do @@ -1795,7 +1797,9 @@ !initially just assume that the internal routine is the fastest. fastest_time = current_time - diag_routine = 1 + diag_routine = diag_routine_to_test !Note reason for this here is if the routine actually failed to converge then + !diag_routine_to_test will have been set back to the internal diagonalizer + !by the diag routine. deallocate (qmmm_scratch%mat_diag_workspace,stat=ier) REQUIRE(ier==0) @@ -1813,12 +1817,13 @@ allocate (qmmm_scratch%mat_diag_workspace(qm2_struct%norbs,4),stat=ier) REQUIRE(ier==0) + diag_routine_to_test = 2 current_time=0.0d0 do i = 1,diag_iterations !Need to rebuild the fock matrix each time since some diag routines can destroy it. call qm2_time_diag_routines_random(qm2_struct%matsize,qm2_struct%fock_matrix) call wallclock(start_time) - call qm2_full_diagonalize(2,qm2_struct%fock_matrix,qm2_struct%norbs,qm2_struct%eigen_vectors,abstol) + call qm2_full_diagonalize(diag_routine_to_test,qm2_struct%fock_matrix,qm2_struct%norbs,qm2_struct%eigen_vectors,abstol) call wallclock(end_time) current_time = current_time + (end_time-start_time) end do @@ -1827,7 +1832,9 @@ !check if this routine is faster than the ones tried so far. if (fastest_time >= current_time) then - diag_routine = 2 + diag_routine = diag_routine_to_test !Note reason for this here is if the routine actually failed to converge then + !diag_routine_to_test will have been set back to the internal diagonalizer + !by the diag routine. fastest_time = current_time end if @@ -1863,12 +1870,13 @@ allocate (qmmm_scratch%lapack_dc_int_scr(qmmm_scratch%lapack_dc_int_scr_aloc), stat=ier) REQUIRE(ier==0) + diag_routine_to_test = 3 current_time=0.0d0 do i = 1,diag_iterations !Need to rebuild the fock matrix each time since some diag routines can destroy it. call qm2_time_diag_routines_random(qm2_struct%matsize,qm2_struct%fock_matrix) call wallclock(start_time) - call qm2_full_diagonalize(3,qm2_struct%fock_matrix,qm2_struct%norbs,qm2_struct%eigen_vectors,abstol) + call qm2_full_diagonalize(diag_routine_to_test,qm2_struct%fock_matrix,qm2_struct%norbs,qm2_struct%eigen_vectors,abstol) call wallclock(end_time) current_time = current_time + (end_time-start_time) end do @@ -1877,7 +1885,9 @@ !check if this routine is faster than the ones tried so far. if (fastest_time >= current_time) then - diag_routine = 3 + diag_routine = diag_routine_to_test !Note reason for this here is if the routine actually failed to converge then + !diag_routine_to_test will have been set back to the internal diagonalizer + !by the diag routine. fastest_time = current_time end if deallocate (qmmm_scratch%lapack_dc_real_scr,stat=ier) @@ -1906,12 +1916,13 @@ allocate (qmmm_scratch%lapack_dc_int_scr(qmmm_scratch%lapack_dc_int_scr_aloc), stat=ier) REQUIRE(ier==0) + diag_routine_to_test = 4 current_time=0.0d0 do i = 1,diag_iterations !Need to rebuild the fock matrix each time since some diag routines can destroy it. call qm2_time_diag_routines_random(qm2_struct%matsize,qm2_struct%fock_matrix) call wallclock(start_time) - call qm2_full_diagonalize(4,qm2_struct%fock_matrix,qm2_struct%norbs,qm2_struct%eigen_vectors,abstol) + call qm2_full_diagonalize(diag_routine_to_test,qm2_struct%fock_matrix,qm2_struct%norbs,qm2_struct%eigen_vectors,abstol) call wallclock(end_time) current_time = current_time + (end_time-start_time) end do @@ -1920,7 +1931,9 @@ !check if this routine is faster than the ones tried so far. if (fastest_time >= current_time) then - diag_routine = 4 + diag_routine = diag_routine_to_test !Note reason for this here is if the routine actually failed to converge then + !diag_routine_to_test will have been set back to the internal diagonalizer + !by the diag routine. fastest_time = current_time end if deallocate (qmmm_scratch%lapack_dc_int_scr,stat=ier) @@ -1955,12 +1968,13 @@ allocate (qmmm_scratch%lapack_dc_real_scr(qmmm_scratch%lapack_dc_real_scr_aloc),stat=ier) REQUIRE(ier==0) + diag_routine_to_test = 5 current_time=0.0d0 do i = 1,diag_iterations !Need to rebuild the fock matrix each time since some diag routines can destroy it. call qm2_time_diag_routines_random(qm2_struct%matsize,qm2_struct%fock_matrix) call wallclock(start_time) - call qm2_full_diagonalize(5,qm2_struct%fock_matrix,qm2_struct%norbs,qm2_struct%eigen_vectors,abstol) + call qm2_full_diagonalize(diag_routine_to_test,qm2_struct%fock_matrix,qm2_struct%norbs,qm2_struct%eigen_vectors,abstol) call wallclock(end_time) current_time = current_time + (end_time-start_time) end do @@ -1969,7 +1983,9 @@ !check if this routine is faster than the ones tried so far. if (fastest_time >= current_time) then - diag_routine = 5 + diag_routine = diag_routine_to_test !Note reason for this here is if the routine actually failed to converge then + !diag_routine_to_test will have been set back to the internal diagonalizer + !by the diag routine. fastest_time = current_time end if deallocate (qmmm_scratch%lapack_dc_real_scr,stat=ier) @@ -2006,12 +2022,13 @@ allocate (qmmm_scratch%lapack_dc_int_scr(qmmm_scratch%lapack_dc_int_scr_aloc),stat=ier) REQUIRE(ier==0) + diag_routine_to_test = 6 current_time=0.0d0 do i = 1,diag_iterations !Need to rebuild the fock matrix each time since some diag routines can destroy it. call qm2_time_diag_routines_random(qm2_struct%matsize,qm2_struct%fock_matrix) call wallclock(start_time) - call qm2_full_diagonalize(6,qm2_struct%fock_matrix,qm2_struct%norbs,qm2_struct%eigen_vectors,abstol) + call qm2_full_diagonalize(diag_routine_to_test,qm2_struct%fock_matrix,qm2_struct%norbs,qm2_struct%eigen_vectors,abstol) call wallclock(end_time) current_time = current_time + (end_time-start_time) end do @@ -2020,7 +2037,9 @@ !check if this routine is faster than the ones tried so far. if (fastest_time >= current_time) then - diag_routine = 6 + diag_routine = diag_routine_to_test !Note reason for this here is if the routine actually failed to converge then + !diag_routine_to_test will have been set back to the internal diagonalizer + !by the diag routine. fastest_time = current_time end if deallocate (qmmm_scratch%lapack_dc_int_scr,stat=ier) @@ -2071,12 +2090,13 @@ REQUIRE(ier==0) end if + diag_routine_to_test = 7 current_time=0.0d0 do i = 1,diag_iterations !Need to rebuild the fock matrix each time since some diag routines can destroy it. call qm2_time_diag_routines_random(qm2_struct%matsize,qm2_struct%fock_matrix) call wallclock(start_time) - call qm2_full_diagonalize(7,qm2_struct%fock_matrix,qm2_struct%norbs,qm2_struct%eigen_vectors,abstol) + call qm2_full_diagonalize(diag_routine_to_test,qm2_struct%fock_matrix,qm2_struct%norbs,qm2_struct%eigen_vectors,abstol) call wallclock(end_time) current_time = current_time + (end_time-start_time) end do @@ -2085,7 +2105,9 @@ !check if this routine is faster than the ones tried so far. if (fastest_time >= current_time) then - diag_routine = 7 + diag_routine = diag_routine_to_test !Note reason for this here is if the routine actually failed to converge then + !diag_routine_to_test will have been set back to the internal diagonalizer + !by the diag routine. fastest_time = current_time end if deallocate (qmmm_scratch%lapack_dc_int_scr,stat=ier) --- src/sander/qm2_scf.f 2008-05-02 10:39:56.000000000 -0700 +++ src/sander/qm2_scf.f 2008-05-02 11:27:02.000000000 -0700 @@ -1288,7 +1288,7 @@ qmmm_scratch%lapack_dc_int_scr_aloc, ierr) !Check ierr returned zero. if (ierr /= 0) then - write(6,'("| QMMM: ERROR dspev failed to converge and returned ",i8)') ierr + write(6,'("| QMMM: ERROR dspevd failed to converge and returned ",i8)') ierr write(6,'("| QMMM: Falling back on internal diagonalizer for the remainder of this run.")') diag_routine = 1 deallocate (qmmm_scratch%mat_diag_workspace,stat=ierr) @@ -1316,7 +1316,7 @@ qmmm_scratch%lapack_dc_int_scr, ierr ) !Check ierr returned zero. if (ierr /= 0) then - write(6,'("| QMMM: ERROR dspev failed to converge and returned ",i8)') ierr + write(6,'("| QMMM: ERROR dspevx failed to converge and returned ",i8)') ierr write(6,'("| QMMM: Falling back on internal diagonalizer for the remainder of this run.")') diag_routine = 1 deallocate (qmmm_scratch%mat_diag_workspace,stat=ierr) @@ -1344,7 +1344,7 @@ ierr) !Check ierr returned zero. if (ierr /= 0) then - write(6,'("| QMMM: ERROR dspev failed to converge and returned ",i8)') ierr + write(6,'("| QMMM: ERROR dsyev failed to converge and returned ",i8)') ierr write(6,'("| QMMM: Falling back on internal diagonalizer for the remainder of this run.")') diag_routine = 1 deallocate (qmmm_scratch%mat_diag_workspace,stat=ierr) @@ -1374,7 +1374,7 @@ ierr) !Check ierr returned zero. if (ierr /= 0) then - write(6,'("| QMMM: ERROR dspev failed to converge and returned ",i8)') ierr + write(6,'("| QMMM: ERROR dsyevd failed to converge and returned ",i8)') ierr write(6,'("| QMMM: Falling back on internal diagonalizer for the remainder of this run.")') diag_routine = 1 deallocate (qmmm_scratch%mat_diag_workspace,stat=ierr) @@ -1403,7 +1403,7 @@ (qmmm_scratch%lapack_dc_int_scr_aloc-2*matrix_dimension), ierr) !Check ierr returned zero. if (ierr /= 0) then - write(6,'("| QMMM: ERROR dspev failed to converge and returned ",i8)') ierr + write(6,'("| QMMM: ERROR dsyevr failed to converge and returned ",i8)') ierr write(6,'("| QMMM: Falling back on internal diagonalizer for the remainder of this run.")') diag_routine = 1 deallocate (qmmm_scratch%mat_diag_workspace,stat=ierr) ------------------------------------------------------------------------------ Temporary workarounds: Manually skip the auto diagonalization test and manually select a diagonalizer when running QMMM. ********>Bugfix 4 Author: Daniel R. Roe Date: 04/30/2008 Programs: sander Description: Change sander so that when imin=5, the input trajectory is specified with -y instead of -x. This allows the user to output the minimized frames in the mdcrd file, restoring normal -x use. Also updates the trajene test case for these changes. Fix: This patch acctually affects multiple files. So, run it from the $AMBERHOME directory, with: $ patch -p0 -N -r patch_rejects < bugfix.4 ------------------------------------------------------------------------------ diff -Naur oldsander/src/sander/dynlib.f newsander/src/sander/dynlib.f --- src/sander/dynlib.f 2008-04-22 14:32:29.000000000 -0400 +++ src/sander/dynlib.f 2008-04-22 15:22:24.000000000 -0400 @@ -164,15 +164,9 @@ ! ----- FORMATTED DUMPING ----- if (ntwx > 0) then - if (imin == 5) then - call amopen(MDCRD_UNIT,mdcrd,'O','F','R') - read(MDCRD_UNIT,1000) title - write (6,1000) title - else ! call amopen(MDCRD_UNIT,mdcrd,owrite,'F',facc) call amopen(MDCRD_UNIT,mdcrd,'U','F',facc) if(facc /= 'A') write(MDCRD_UNIT,1000) title - end if end if if (ntwv > 0) then call amopen(MDVEL_UNIT,mdvel,owrite,'F','W') @@ -211,6 +205,7 @@ if ( ntwv > 0 ) close( MDVEL_UNIT ) end if if ( ntwe > 0 ) close( MDEN_UNIT ) + if ( imin == 5 ) close( INPTRAJ_UNIT ) if ( ntpr > 0 ) close( 7 ) if ( icnstph /= 0 ) close ( CPOUT_UNIT ) end if diff -Naur oldsander/src/sander/files.h newsander/src/sander/files.h --- src/sander/files.h 2008-04-22 14:32:38.000000000 -0400 +++ src/sander/files.h 2008-04-22 15:27:05.000000000 -0400 @@ -5,13 +5,15 @@ character(len=256) mdin, mdout, inpcrd, parm, restrt, & refc, mdvel, mden, mdcrd, mdinfo, nmrf, mincor, & vecs, radii, freqe,redir(9),rstdip,mddip,inpdip,groups,gpes, & - cpin, cpout, cprestrt, evbin, evbout, mmtsb_setup_file,pimdout + cpin, cpout, cprestrt, evbin, evbout, mmtsb_setup_file,pimdout, & + inptraj character owrite, facc common /files/ groupbuffer, mdin, mdout, inpcrd, parm, restrt, & refc, mdvel, mden, mdcrd, mdinfo, nmrf, mincor, & vecs, radii, freqe, owrite, facc,rstdip,mddip,inpdip,groups,gpes, & - cpin, cpout, cprestrt, evbin, evbout, mmtsb_setup_file,pimdout + cpin, cpout, cprestrt, evbin, evbout, mmtsb_setup_file,pimdout, & + inptraj ! put this in a separate common block to stop the compiler from ! complaining about misalignment @@ -21,11 +23,13 @@ ! File units ! An I/O Unit resource manager does not exist. integer MDCRD_UNIT +integer INPTRAJ_UNIT integer MDEN_UNIT integer MDINFO_UNIT integer MDVEL_UNIT parameter ( MDINFO_UNIT = 7 ) parameter ( MDCRD_UNIT = 12 ) +parameter ( INPTRAJ_UNIT = 24 ) parameter ( MDEN_UNIT = 15 ) parameter ( MDVEL_UNIT = 13 ) integer, parameter :: CNSTPH_UNIT = 18, CPOUT_UNIT = 19 diff -Naur oldsander/src/sander/mdfil.f newsander/src/sander/mdfil.f --- src/sander/mdfil.f 2008-04-22 14:32:54.000000000 -0400 +++ src/sander/mdfil.f 2008-04-22 15:39:07.000000000 -0400 @@ -49,6 +49,7 @@ mdvel = 'mdvel' mden = 'mden' mdcrd = 'mdcrd' + inptraj = 'inptraj' mdinfo = 'mdinfo' vecs = 'vecs' freqe = 'dummy' @@ -139,6 +140,9 @@ else if (arg == '-x'.or.arg == '-t') then iarg = iarg + 1 call getarg_wrap(iarg,mdcrd) + else if (arg == '-y') then + iarg = iarg + 1 + call getarg_wrap(iarg,inptraj) else if (arg == '-inf') then iarg = iarg + 1 call getarg_wrap(iarg,mdinfo) @@ -292,7 +296,7 @@ '-reservoir reserv/frame -hybridtraj hybrid.strip.crd' & #endif '-ng numgroup -remlog remlog -rem [0|1|2] ', & - '-inf mdinfo -radii radii]' & + '-inf mdinfo -radii radii -y inptraj]' & , /, 'Consult the manual for additional options.') end subroutine mdfil @@ -313,6 +317,7 @@ ! '-x MDCRD ???', ! '-t MDCRD alias for -x MDCRD', ! '-inf MDINFO ???', +! '-y INPCRD input trajectory for imin==5', ! '-idip INPDIP ???', ! '-rdip RSTDIP ???', ! '-mdip MDDIP ???', diff -Naur oldsander/src/sander/mdread.f newsander/src/sander/mdread.f --- src/sander/mdread.f 2008-04-22 14:32:05.000000000 -0400 +++ src/sander/mdread.f 2008-05-05 07:47:20.000000000 -0400 @@ -127,7 +127,8 @@ 'RESTRT',restrt(1:70) , 'REFC' ,refc(1:70) , & 'MDVEL' ,mdvel(1:70) , 'MDEN' ,mden(1:70) , & 'MDCRD' ,mdcrd(1:70) , 'MDINFO' ,mdinfo(1:70), & - 'INPDIP', inpdip(1:70), 'RSTDIP', rstdip(1:70) + 'INPDIP', inpdip(1:70), 'RSTDIP', rstdip(1:70), & + 'INPTRAJ', inptraj(1:70) ! Echo the input file to the user: call echoin(5,6) @@ -1728,6 +1729,15 @@ write(6,'(/2x,a,i3,a)') 'IMIN (',imin,') must be >= 0.' inerr = 1 end if + if (imin == 5 .and. ioutfm /= 0 ) then + write(6,'(/2x,a,i3,a)') 'IMIN=5 currently requires formatted mdcrd/inptraj (ioutfm=0).' + inerr = 1 + end if + if (imin == 5 .and. ifbox /= 0 .and. ntb /= 0) then + write(6,'(/2x,a,i3,a)') 'IMIN=5 does not support periodic boundaries (ifbox>0, ntb>0).' + inerr = 1 + end if + if (iscale > mxvar) then write(6,9501) iscale,mxvar diff -Naur oldsander/src/sander/trajene.f newsander/src/sander/trajene.f --- src/sander/trajene.f 2008-04-22 14:33:02.000000000 -0400 +++ src/sander/trajene.f 2008-04-30 09:25:31.000000000 -0400 @@ -20,7 +20,7 @@ _REAL_ x(*),ene(*),oldbox(3),rmu(3) integer ix(*) character(len=4) ih(*) - logical ok,qsetup + logical ok,qsetup,loutfm integer member,j # include "memory.h" @@ -33,6 +33,17 @@ !# include "ew_erfc_spline.h" ! needed for nfft # include "ew_pme_recip.h" +! Needed for INPTRAJ_UNIT, inptraj +# include "files.h" + + loutfm = ioutfm <= 0 + + ! Open the inptraj file for coordinate reading + call amopen(INPTRAJ_UNIT,inptraj,'O','F','R') + + read(INPTRAJ_UNIT,100) title + write (6,100) title + 100 format(a80) member=0 @@ -42,7 +53,7 @@ ! --- read next coordinate set from trajectory - read(12,110,end=1000,err=1010) (x(j),j=lcrd,lcrd+natom*3-1) + read(INPTRAJ_UNIT,110,end=1000,err=1010) (x(j),j=lcrd,lcrd+natom*3-1) ! DAN ROE: ! If box coords are present in trajectory (ntb>0), read them in and @@ -56,7 +67,7 @@ !write(6,*) "DEBUG: OLDabc: ",a,b,c ! 2- Read in current box coords. - read(12,'(3f8.3)',end=1000,err=1010) box(1), box(2), box(3) + read(INPTRAJ_UNIT,'(3f8.3)',end=1000,err=1010) box(1), box(2), box(3) !write(6,*) "DEBUG: BOX: ",box(1),box(2),box(3) ! 3- If the box size has changed, some parameters have to be recalc. @@ -114,13 +125,23 @@ x(l95),ene,carrms,qsetup) write (6,364) ene(23),carrms - 364 format ('minimization completed, ENE=',1x,e12.6, & + 364 format ('minimization completed, ENE=',1x,e14.8, & 1x,'RMS=',1x,e12.6) if (master .and. itgtmd == 1) then write (6,'(a,f8.3)') "Final RMSD from reference: ",rmsdvalue end if + ! write the frame to the mdcrd file if the user has set ntwx=1 + ! don't worry about imaging etc since we write the same way it came in + + if (master .and. ntwx >= 1) then + call corpac(x(lcrd),1,natom*3,MDCRD_UNIT,loutfm) + if(ntb > 0) call corpac(box,1,3,MDCRD_UNIT,loutfm) + !elseif (master) then + ! write (6,*) "Not writing coordinates to mdcrd due to NTWX value" + endif + ! ---loop for next coordinate set end do diff -Naur oldsander/test/trajene/mdcrd.out.save newsander/test/trajene/mdcrd.out.save --- test/trajene/mdcrd.out.save 1969-12-31 19:00:00.000000000 -0500 +++ test/trajene/mdcrd.out.save 2008-04-29 10:59:34.000000000 -0400 @@ -0,0 +1,6768 @@ + + -1.889 9.159 7.569 -1.037 8.691 7.296 -1.900 9.298 8.569 -2.538 + 8.447 7.265 -2.064 10.501 6.993 -3.100 10.824 7.102 -1.230 11.561 + 7.707 -1.670 11.811 8.673 -1.248 12.503 7.159 0.123 11.216 7.904 + 0.274 11.728 8.701 -1.613 10.418 5.542 -2.498 10.433 4.689 -0.366 + 10.572 5.090 0.344 10.612 5.808 0.195 10.697 3.760 -0.218 11.569 + 3.254 1.710 10.879 3.709 2.208 9.986 4.087 1.927 11.641 4.458 + 2.265 11.291 2.384 2.032 12.500 1.827 1.538 13.333 2.305 2.860 + 12.580 0.724 2.929 13.404 0.143 3.662 11.460 0.646 4.620 11.160 + -0.330 5.059 11.863 -1.023 5.091 9.843 -0.377 5.854 9.610 -1.105 + 4.545 8.850 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-8.238 4.887 3.326 -8.371 3.451 + 3.737 -9.309 3.825 4.177 -7.860 3.000 2.352 -8.742 2.337 1.942 + -7.855 1.853 1.600 -9.393 2.782 2.988 -9.427 1.130 3.561 -10.258 + 1.539 3.707 -8.752 0.666 1.842 -9.775 0.184 1.293 -8.888 -0.133 + 1.178 -10.402 0.777 2.342 -10.506 -0.990 1.591 -10.918 -1.525 2.856 + -9.871 -1.584 2.950 -11.187 -0.558 3.624 -7.552 5.760 3.228 -7.661 + 6.919 4.865 -7.157 5.468 5.084 -6.939 4.506 5.842 -6.694 6.431 + 6.513 -7.498 6.732 6.465 -5.917 5.988 5.330 -6.282 7.301 diff -Naur oldsander/test/trajene/Run.trajene newsander/test/trajene/Run.trajene --- test/trajene/Run.trajene 2008-04-29 10:46:59.000000000 -0400 +++ test/trajene/Run.trajene 2008-04-29 10:51:43.000000000 -0400 @@ -26,12 +26,14 @@ -o trajene.out \ -p prmtop \ -c inpcrd \ --x mdcrd \ +-x mdcrd.out \ +-y mdcrd \ -ref inpcrd \ -inf trajeneinfo \ -r trajenerestrt < dummy || goto error ../dacdif trajene.out.save trajene.out +../dacdif mdcrd.out.save mdcrd.out /bin/rm -f trajeneinfo trajenerestrt dummy exit(0) diff -Naur oldsander/test/trajene/trajene.in newsander/test/trajene/trajene.in --- test/trajene/trajene.in 2008-04-29 10:47:00.000000000 -0400 +++ test/trajene/trajene.in 2008-04-29 10:51:57.000000000 -0400 @@ -4,7 +4,7 @@ igb = 1, dx0=0.000001, ntt = 1, tol=0.000001, ntb=0, ntc=1, ntf=1, - ntwx = 5000, ntwe = 0, ntwr = 1000, ntpr = 5000, + ntwx = 1, ntwe = 0, ntwr = 1000, ntpr = 5000, scee = 1.2, cut = 100.0, itgtmd=1, tgtrmsd=.0, tgtmdfrc=0.000, tgtfitmask=":3-10@CA,N,C,O,H", --- test/trajene/trajene.out.save.old 2008-05-20 01:02:24.140625000 -0700 +++ test/trajene/trajene.out.save 2008-05-14 12:06:57.250000000 -0700 @@ -3,7 +3,7 @@ Amber 10 SANDER 2008 ------------------------------------------------------- -| Run on 02/06/2008 at 17:02:29 +| Run on 04/29/2008 at 10:57:41 [-O]verwriting output File Assignments: @@ -15,11 +15,13 @@ | REFC: inpcrd | MDVEL: mdvel | MDEN: mden -| MDCRD: mdcrd +| MDCRD: mdcrd.out |MDINFO: trajeneinfo |INPDIP: inpdip |RSTDIP: rstdip +|INPTRA: mdcrd +| Here is the input file: @@ -29,7 +31,7 @@ igb = 1, dx0=0.000001, ntt = 1, tol=0.000001, ntb=0, ntc=1, ntf=1, - ntwx = 5000, ntwe = 0, ntwr = 1000, ntpr = 5000, + ntwx = 1, ntwe = 0, ntwr = 1000, ntpr = 5000, scee = 1.2, cut = 100.0, itgtmd=1, tgtrmsd=.0, tgtmdfrc=0.000, tgtfitmask=":3-10@CA,N,C,O,H", @@ -41,7 +43,7 @@ 1. RESOURCE USE: -------------------------------------------------------------------------------- -| Flags: +| Flags: MPI | New format PARM file being parsed. | Version = 1.000 Date = 12/03/01 Time = 13:16:16 NATOM = 223 NTYPES = 12 NBONH = 106 MBONA = 124 @@ -54,13 +56,13 @@ | Memory Use Allocated -| Real 15482 +| Real 16191 | Hollerith 1353 | Integer 31070 | Max Pairs 1 | nblistReal 0 | nblist Int 0 -| Total 247 kbytes +| Total 253 kbytes | Duplicated 0 dihedrals | Duplicated 0 dihedrals @@ -78,7 +80,7 @@ Nature and format of output: ntxo = 1, ntpr = 5000, ntrx = 1, ntwr = 1000 - iwrap = 0, ntwx = 5000, ntwv = 0, ntwe = 0 + iwrap = 0, ntwx = 1, ntwv = 0, ntwe = 0 ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: @@ -101,6 +103,9 @@ Targeted molecular dynamics: tgtrmsd = 0.00000, tgtmdfrc= 0.00000 +| MPI Timing options: +| profile_mpi = 0 + LOADING THE TARGETED MD ATOMS AS GROUPS @@ -120,13 +125,17 @@ begin time read from input coords = 24000.000 ps Number of triangulated 3-point waters found: 0 - +| Atom division among processors: +| 0 223 +| Running AMBER/MPI version on 1 nodes + -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- POST-PROCESSING OF TRAJECTORY ENERGIES + minimizing coord set # 1 @@ -145,7 +154,7 @@ 1-4 VDW = 52.5576 1-4 EEL = 720.6593 RESTRAINT = 0.0000 Current RMSD from reference: 4.358 Current target RMSD: 0.000 -minimization completed, ENE= -.214796E+03 RMS= 0.144000E+02 +minimization completed, ENE= -.21479639E+03 RMS= 0.144000E+02 Final RMSD from reference: 4.358 minimizing coord set # 2 @@ -165,7 +174,7 @@ 1-4 VDW = 50.0350 1-4 EEL = 731.5335 RESTRAINT = 0.0000 Current RMSD from reference: 4.603 Current target RMSD: 0.000 -minimization completed, ENE= -.250467E+03 RMS= 0.134200E+02 +minimization completed, ENE= -.25046650E+03 RMS= 0.134200E+02 Final RMSD from reference: 4.603 minimizing coord set # 3 @@ -185,7 +194,7 @@ 1-4 VDW = 54.2986 1-4 EEL = 717.3544 RESTRAINT = 0.0000 Current RMSD from reference: 4.481 Current target RMSD: 0.000 -minimization completed, ENE= -.261636E+03 RMS= 0.127755E+02 +minimization completed, ENE= -.26163566E+03 RMS= 0.127755E+02 Final RMSD from reference: 4.481 minimizing coord set # 4 @@ -205,7 +214,7 @@ 1-4 VDW = 47.8629 1-4 EEL = 735.3937 RESTRAINT = 0.0000 Current RMSD from reference: 4.621 Current target RMSD: 0.000 -minimization completed, ENE= -.266470E+03 RMS= 0.121917E+02 +minimization completed, ENE= -.26647026E+03 RMS= 0.121917E+02 Final RMSD from reference: 4.621 minimizing coord set # 5 @@ -225,7 +234,7 @@ 1-4 VDW = 52.0438 1-4 EEL = 735.4401 RESTRAINT = 0.0000 Current RMSD from reference: 3.994 Current target RMSD: 0.000 -minimization completed, ENE= -.258503E+03 RMS= 0.125815E+02 +minimization completed, ENE= -.25850334E+03 RMS= 0.125815E+02 Final RMSD from reference: 3.994 minimizing coord set # 6 @@ -245,7 +254,7 @@ 1-4 VDW = 47.4387 1-4 EEL = 738.4183 RESTRAINT = 0.0000 Current RMSD from reference: 3.463 Current target RMSD: 0.000 -minimization completed, ENE= -.264113E+03 RMS= 0.121409E+02 +minimization completed, ENE= -.26411350E+03 RMS= 0.121409E+02 Final RMSD from reference: 3.463 minimizing coord set # 7 @@ -265,7 +274,7 @@ 1-4 VDW = 49.3637 1-4 EEL = 739.6043 RESTRAINT = 0.0000 Current RMSD from reference: 2.917 Current target RMSD: 0.000 -minimization completed, ENE= -.283123E+03 RMS= 0.120525E+02 +minimization completed, ENE= -.28312316E+03 RMS= 0.120525E+02 Final RMSD from reference: 2.917 minimizing coord set # 8 @@ -285,7 +294,7 @@ 1-4 VDW = 49.7728 1-4 EEL = 721.0063 RESTRAINT = 0.0000 Current RMSD from reference: 3.078 Current target RMSD: 0.000 -minimization completed, ENE= -.275864E+03 RMS= 0.114205E+02 +minimization completed, ENE= -.27586356E+03 RMS= 0.114205E+02 Final RMSD from reference: 3.078 minimizing coord set # 9 @@ -305,7 +314,7 @@ 1-4 VDW = 54.1751 1-4 EEL = 732.1998 RESTRAINT = 0.0000 Current RMSD from reference: 3.259 Current target RMSD: 0.000 -minimization completed, ENE= -.287212E+03 RMS= 0.117896E+02 +minimization completed, ENE= -.28721151E+03 RMS= 0.117896E+02 Final RMSD from reference: 3.259 minimizing coord set # 10 @@ -325,7 +334,7 @@ 1-4 VDW = 46.9014 1-4 EEL = 731.4305 RESTRAINT = 0.0000 Current RMSD from reference: 3.613 Current target RMSD: 0.000 -minimization completed, ENE= -.271900E+03 RMS= 0.127394E+02 +minimization completed, ENE= -.27189982E+03 RMS= 0.127394E+02 Final RMSD from reference: 3.613 minimizing coord set # 11 @@ -345,7 +354,7 @@ 1-4 VDW = 50.5949 1-4 EEL = 749.4602 RESTRAINT = 0.0000 Current RMSD from reference: 3.177 Current target RMSD: 0.000 -minimization completed, ENE= -.266716E+03 RMS= 0.126386E+02 +minimization completed, ENE= -.26671591E+03 RMS= 0.126386E+02 Final RMSD from reference: 3.177 minimizing coord set # 12 @@ -365,7 +374,7 @@ 1-4 VDW = 51.3581 1-4 EEL = 740.2247 RESTRAINT = 0.0000 Current RMSD from reference: 4.140 Current target RMSD: 0.000 -minimization completed, ENE= -.264121E+03 RMS= 0.119992E+02 +minimization completed, ENE= -.26412150E+03 RMS= 0.119992E+02 Final RMSD from reference: 4.140 minimizing coord set # 13 @@ -385,7 +394,7 @@ 1-4 VDW = 48.9459 1-4 EEL = 743.2015 RESTRAINT = 0.0000 Current RMSD from reference: 4.464 Current target RMSD: 0.000 -minimization completed, ENE= -.267120E+03 RMS= 0.122623E+02 +minimization completed, ENE= -.26711956E+03 RMS= 0.122623E+02 Final RMSD from reference: 4.464 minimizing coord set # 14 @@ -405,7 +414,7 @@ 1-4 VDW = 50.5029 1-4 EEL = 739.0194 RESTRAINT = 0.0000 Current RMSD from reference: 4.455 Current target RMSD: 0.000 -minimization completed, ENE= -.260118E+03 RMS= 0.136689E+02 +minimization completed, ENE= -.26011779E+03 RMS= 0.136689E+02 Final RMSD from reference: 4.455 minimizing coord set # 15 @@ -425,7 +434,7 @@ 1-4 VDW = 50.9586 1-4 EEL = 734.6753 RESTRAINT = 0.0000 Current RMSD from reference: 5.291 Current target RMSD: 0.000 -minimization completed, ENE= -.271191E+03 RMS= 0.122150E+02 +minimization completed, ENE= -.27119060E+03 RMS= 0.122150E+02 Final RMSD from reference: 5.291 minimizing coord set # 16 @@ -445,7 +454,7 @@ 1-4 VDW = 50.9036 1-4 EEL = 735.9800 RESTRAINT = 0.0000 Current RMSD from reference: 5.318 Current target RMSD: 0.000 -minimization completed, ENE= -.265659E+03 RMS= 0.124612E+02 +minimization completed, ENE= -.26565850E+03 RMS= 0.124612E+02 Final RMSD from reference: 5.318 minimizing coord set # 17 @@ -465,7 +474,7 @@ 1-4 VDW = 53.4625 1-4 EEL = 733.3596 RESTRAINT = 0.0000 Current RMSD from reference: 5.702 Current target RMSD: 0.000 -minimization completed, ENE= -.264113E+03 RMS= 0.125990E+02 +minimization completed, ENE= -.26411316E+03 RMS= 0.125990E+02 Final RMSD from reference: 5.702 minimizing coord set # 18 @@ -485,7 +494,7 @@ 1-4 VDW = 49.1075 1-4 EEL = 744.1836 RESTRAINT = 0.0000 Current RMSD from reference: 5.646 Current target RMSD: 0.000 -minimization completed, ENE= -.275320E+03 RMS= 0.120577E+02 +minimization completed, ENE= -.27532001E+03 RMS= 0.120577E+02 Final RMSD from reference: 5.646 minimizing coord set # 19 @@ -505,7 +514,7 @@ 1-4 VDW = 47.2248 1-4 EEL = 744.9509 RESTRAINT = 0.0000 Current RMSD from reference: 5.138 Current target RMSD: 0.000 -minimization completed, ENE= -.263379E+03 RMS= 0.128967E+02 +minimization completed, ENE= -.26337922E+03 RMS= 0.128967E+02 Final RMSD from reference: 5.138 minimizing coord set # 20 @@ -525,7 +534,7 @@ 1-4 VDW = 50.6547 1-4 EEL = 734.8950 RESTRAINT = 0.0000 Current RMSD from reference: 5.421 Current target RMSD: 0.000 -minimization completed, ENE= -.260359E+03 RMS= 0.130209E+02 +minimization completed, ENE= -.26035927E+03 RMS= 0.130209E+02 Final RMSD from reference: 5.421 minimizing coord set # 21 @@ -545,7 +554,7 @@ 1-4 VDW = 49.0941 1-4 EEL = 726.2809 RESTRAINT = 0.0000 Current RMSD from reference: 5.928 Current target RMSD: 0.000 -minimization completed, ENE= -.281949E+03 RMS= 0.119739E+02 +minimization completed, ENE= -.28194940E+03 RMS= 0.119739E+02 Final RMSD from reference: 5.928 minimizing coord set # 22 @@ -565,7 +574,7 @@ 1-4 VDW = 46.3157 1-4 EEL = 721.1287 RESTRAINT = 0.0000 Current RMSD from reference: 5.959 Current target RMSD: 0.000 -minimization completed, ENE= -.267718E+03 RMS= 0.130076E+02 +minimization completed, ENE= -.26771847E+03 RMS= 0.130076E+02 Final RMSD from reference: 5.959 minimizing coord set # 23 @@ -585,7 +594,7 @@ 1-4 VDW = 52.1440 1-4 EEL = 727.3587 RESTRAINT = 0.0000 Current RMSD from reference: 5.901 Current target RMSD: 0.000 -minimization completed, ENE= -.266548E+03 RMS= 0.123795E+02 +minimization completed, ENE= -.26654764E+03 RMS= 0.123795E+02 Final RMSD from reference: 5.901 minimizing coord set # 24 @@ -605,7 +614,7 @@ 1-4 VDW = 48.8886 1-4 EEL = 749.1815 RESTRAINT = 0.0000 Current RMSD from reference: 5.498 Current target RMSD: 0.000 -minimization completed, ENE= -.266535E+03 RMS= 0.126974E+02 +minimization completed, ENE= -.26653547E+03 RMS= 0.126974E+02 Final RMSD from reference: 5.498 minimizing coord set # 25 @@ -625,7 +634,7 @@ 1-4 VDW = 47.7706 1-4 EEL = 728.9346 RESTRAINT = 0.0000 Current RMSD from reference: 5.380 Current target RMSD: 0.000 -minimization completed, ENE= -.272043E+03 RMS= 0.122014E+02 +minimization completed, ENE= -.27204280E+03 RMS= 0.122014E+02 Final RMSD from reference: 5.380 minimizing coord set # 26 @@ -645,7 +654,7 @@ 1-4 VDW = 49.2616 1-4 EEL = 724.2290 RESTRAINT = 0.0000 Current RMSD from reference: 5.397 Current target RMSD: 0.000 -minimization completed, ENE= -.281929E+03 RMS= 0.124789E+02 +minimization completed, ENE= -.28192856E+03 RMS= 0.124789E+02 Final RMSD from reference: 5.397 minimizing coord set # 27 @@ -665,7 +674,7 @@ 1-4 VDW = 51.2719 1-4 EEL = 733.2640 RESTRAINT = 0.0000 Current RMSD from reference: 5.167 Current target RMSD: 0.000 -minimization completed, ENE= -.275748E+03 RMS= 0.129470E+02 +minimization completed, ENE= -.27574791E+03 RMS= 0.129470E+02 Final RMSD from reference: 5.167 minimizing coord set # 28 @@ -685,7 +694,7 @@ 1-4 VDW = 46.2348 1-4 EEL = 740.2726 RESTRAINT = 0.0000 Current RMSD from reference: 5.574 Current target RMSD: 0.000 -minimization completed, ENE= -.268433E+03 RMS= 0.116187E+02 +minimization completed, ENE= -.26843315E+03 RMS= 0.116187E+02 Final RMSD from reference: 5.574 minimizing coord set # 29 @@ -705,7 +714,7 @@ 1-4 VDW = 49.7399 1-4 EEL = 722.0023 RESTRAINT = 0.0000 Current RMSD from reference: 5.742 Current target RMSD: 0.000 -minimization completed, ENE= -.262657E+03 RMS= 0.121382E+02 +minimization completed, ENE= -.26265669E+03 RMS= 0.121382E+02 Final RMSD from reference: 5.742 minimizing coord set # 30 @@ -725,7 +734,7 @@ 1-4 VDW = 47.1578 1-4 EEL = 740.4388 RESTRAINT = 0.0000 Current RMSD from reference: 5.842 Current target RMSD: 0.000 -minimization completed, ENE= -.270423E+03 RMS= 0.123799E+02 +minimization completed, ENE= -.27042316E+03 RMS= 0.123799E+02 Final RMSD from reference: 5.842 minimizing coord set # 31 @@ -745,7 +754,7 @@ 1-4 VDW = 50.0730 1-4 EEL = 730.7932 RESTRAINT = 0.0000 Current RMSD from reference: 5.771 Current target RMSD: 0.000 -minimization completed, ENE= -.262629E+03 RMS= 0.138063E+02 +minimization completed, ENE= -.26262942E+03 RMS= 0.138063E+02 Final RMSD from reference: 5.771 minimizing coord set # 32 @@ -765,7 +774,7 @@ 1-4 VDW = 53.3038 1-4 EEL = 742.5213 RESTRAINT = 0.0000 Current RMSD from reference: 5.578 Current target RMSD: 0.000 -minimization completed, ENE= -.271274E+03 RMS= 0.125080E+02 +minimization completed, ENE= -.27127357E+03 RMS= 0.125080E+02 Final RMSD from reference: 5.578 minimizing coord set # 33 @@ -785,7 +794,7 @@ 1-4 VDW = 47.3858 1-4 EEL = 744.6296 RESTRAINT = 0.0000 Current RMSD from reference: 5.505 Current target RMSD: 0.000 -minimization completed, ENE= -.278271E+03 RMS= 0.118404E+02 +minimization completed, ENE= -.27827089E+03 RMS= 0.118404E+02 Final RMSD from reference: 5.505 minimizing coord set # 34 @@ -805,7 +814,7 @@ 1-4 VDW = 51.1371 1-4 EEL = 728.7550 RESTRAINT = 0.0000 Current RMSD from reference: 5.736 Current target RMSD: 0.000 -minimization completed, ENE= -.266993E+03 RMS= 0.124872E+02 +minimization completed, ENE= -.26699268E+03 RMS= 0.124872E+02 Final RMSD from reference: 5.736 minimizing coord set # 35 @@ -825,7 +834,7 @@ 1-4 VDW = 47.3978 1-4 EEL = 719.5109 RESTRAINT = 0.0000 Current RMSD from reference: 5.995 Current target RMSD: 0.000 -minimization completed, ENE= -.272319E+03 RMS= 0.126169E+02 +minimization completed, ENE= -.27231876E+03 RMS= 0.126169E+02 Final RMSD from reference: 5.995 minimizing coord set # 36 @@ -845,7 +854,7 @@ 1-4 VDW = 49.2525 1-4 EEL = 733.2884 RESTRAINT = 0.0000 Current RMSD from reference: 5.861 Current target RMSD: 0.000 -minimization completed, ENE= -.277826E+03 RMS= 0.126310E+02 +minimization completed, ENE= -.27782615E+03 RMS= 0.126310E+02 Final RMSD from reference: 5.861 minimizing coord set # 37 @@ -865,7 +874,7 @@ 1-4 VDW = 49.8626 1-4 EEL = 731.9900 RESTRAINT = 0.0000 Current RMSD from reference: 5.291 Current target RMSD: 0.000 -minimization completed, ENE= -.258982E+03 RMS= 0.131562E+02 +minimization completed, ENE= -.25898155E+03 RMS= 0.131562E+02 Final RMSD from reference: 5.291 minimizing coord set # 38 @@ -885,7 +894,7 @@ 1-4 VDW = 54.4104 1-4 EEL = 720.8158 RESTRAINT = 0.0000 Current RMSD from reference: 5.383 Current target RMSD: 0.000 -minimization completed, ENE= -.271023E+03 RMS= 0.124442E+02 +minimization completed, ENE= -.27102328E+03 RMS= 0.124442E+02 Final RMSD from reference: 5.383 minimizing coord set # 39 @@ -905,7 +914,7 @@ 1-4 VDW = 48.6377 1-4 EEL = 727.7397 RESTRAINT = 0.0000 Current RMSD from reference: 5.692 Current target RMSD: 0.000 -minimization completed, ENE= -.266648E+03 RMS= 0.128745E+02 +minimization completed, ENE= -.26664816E+03 RMS= 0.128745E+02 Final RMSD from reference: 5.692 minimizing coord set # 40 @@ -925,7 +934,7 @@ 1-4 VDW = 47.2921 1-4 EEL = 731.8777 RESTRAINT = 0.0000 Current RMSD from reference: 5.084 Current target RMSD: 0.000 -minimization completed, ENE= -.267757E+03 RMS= 0.117704E+02 +minimization completed, ENE= -.26775697E+03 RMS= 0.117704E+02 Final RMSD from reference: 5.084 minimizing coord set # 41 @@ -945,7 +954,7 @@ 1-4 VDW = 53.8827 1-4 EEL = 734.2242 RESTRAINT = 0.0000 Current RMSD from reference: 5.255 Current target RMSD: 0.000 -minimization completed, ENE= -.273956E+03 RMS= 0.119881E+02 +minimization completed, ENE= -.27395568E+03 RMS= 0.119881E+02 Final RMSD from reference: 5.255 minimizing coord set # 42 @@ -965,7 +974,7 @@ 1-4 VDW = 48.6131 1-4 EEL = 737.3587 RESTRAINT = 0.0000 Current RMSD from reference: 5.348 Current target RMSD: 0.000 -minimization completed, ENE= -.276660E+03 RMS= 0.124187E+02 +minimization completed, ENE= -.27665951E+03 RMS= 0.124187E+02 Final RMSD from reference: 5.348 minimizing coord set # 43 @@ -985,7 +994,7 @@ 1-4 VDW = 47.6236 1-4 EEL = 729.8565 RESTRAINT = 0.0000 Current RMSD from reference: 5.541 Current target RMSD: 0.000 -minimization completed, ENE= -.286963E+03 RMS= 0.116597E+02 +minimization completed, ENE= -.28696278E+03 RMS= 0.116597E+02 Final RMSD from reference: 5.541 minimizing coord set # 44 @@ -1005,7 +1014,7 @@ 1-4 VDW = 47.0021 1-4 EEL = 723.0656 RESTRAINT = 0.0000 Current RMSD from reference: 5.935 Current target RMSD: 0.000 -minimization completed, ENE= -.285095E+03 RMS= 0.117395E+02 +minimization completed, ENE= -.28509505E+03 RMS= 0.117395E+02 Final RMSD from reference: 5.935 minimizing coord set # 45 @@ -1025,7 +1034,7 @@ 1-4 VDW = 49.6149 1-4 EEL = 727.2150 RESTRAINT = 0.0000 Current RMSD from reference: 6.137 Current target RMSD: 0.000 -minimization completed, ENE= -.283904E+03 RMS= 0.119264E+02 +minimization completed, ENE= -.28390421E+03 RMS= 0.119264E+02 Final RMSD from reference: 6.137 minimizing coord set # 46 @@ -1045,7 +1054,7 @@ 1-4 VDW = 53.0119 1-4 EEL = 738.3030 RESTRAINT = 0.0000 Current RMSD from reference: 5.745 Current target RMSD: 0.000 -minimization completed, ENE= -.270748E+03 RMS= 0.123993E+02 +minimization completed, ENE= -.27074820E+03 RMS= 0.123993E+02 Final RMSD from reference: 5.745 minimizing coord set # 47 @@ -1065,7 +1074,7 @@ 1-4 VDW = 46.3729 1-4 EEL = 714.9361 RESTRAINT = 0.0000 Current RMSD from reference: 5.582 Current target RMSD: 0.000 -minimization completed, ENE= -.271958E+03 RMS= 0.130413E+02 +minimization completed, ENE= -.27195752E+03 RMS= 0.130413E+02 Final RMSD from reference: 5.582 minimizing coord set # 48 @@ -1085,7 +1094,7 @@ 1-4 VDW = 49.5152 1-4 EEL = 743.1854 RESTRAINT = 0.0000 Current RMSD from reference: 5.916 Current target RMSD: 0.000 -minimization completed, ENE= -.272588E+03 RMS= 0.119998E+02 +minimization completed, ENE= -.27258779E+03 RMS= 0.119998E+02 Final RMSD from reference: 5.916 minimizing coord set # 49 @@ -1105,7 +1114,7 @@ 1-4 VDW = 50.8894 1-4 EEL = 729.3113 RESTRAINT = 0.0000 Current RMSD from reference: 5.955 Current target RMSD: 0.000 -minimization completed, ENE= -.283674E+03 RMS= 0.124555E+02 +minimization completed, ENE= -.28367428E+03 RMS= 0.124555E+02 Final RMSD from reference: 5.955 minimizing coord set # 50 @@ -1125,7 +1134,7 @@ 1-4 VDW = 49.6990 1-4 EEL = 738.5810 RESTRAINT = 0.0000 Current RMSD from reference: 5.447 Current target RMSD: 0.000 -minimization completed, ENE= -.268973E+03 RMS= 0.116855E+02 +minimization completed, ENE= -.26897295E+03 RMS= 0.116855E+02 Final RMSD from reference: 5.447 minimizing coord set # 51 @@ -1145,7 +1154,7 @@ 1-4 VDW = 51.1983 1-4 EEL = 732.4818 RESTRAINT = 0.0000 Current RMSD from reference: 5.211 Current target RMSD: 0.000 -minimization completed, ENE= -.289165E+03 RMS= 0.112549E+02 +minimization completed, ENE= -.28916502E+03 RMS= 0.112549E+02 Final RMSD from reference: 5.211 minimizing coord set # 52 @@ -1165,7 +1174,7 @@ 1-4 VDW = 49.0161 1-4 EEL = 724.2516 RESTRAINT = 0.0000 Current RMSD from reference: 4.992 Current target RMSD: 0.000 -minimization completed, ENE= -.276398E+03 RMS= 0.126412E+02 +minimization completed, ENE= -.27639782E+03 RMS= 0.126412E+02 Final RMSD from reference: 4.992 minimizing coord set # 53 @@ -1185,7 +1194,7 @@ 1-4 VDW = 55.2093 1-4 EEL = 733.1420 RESTRAINT = 0.0000 Current RMSD from reference: 5.039 Current target RMSD: 0.000 -minimization completed, ENE= -.280439E+03 RMS= 0.123311E+02 +minimization completed, ENE= -.28043886E+03 RMS= 0.123311E+02 Final RMSD from reference: 5.039 minimizing coord set # 54 @@ -1205,7 +1214,7 @@ 1-4 VDW = 51.0150 1-4 EEL = 730.4308 RESTRAINT = 0.0000 Current RMSD from reference: 5.175 Current target RMSD: 0.000 -minimization completed, ENE= -.288160E+03 RMS= 0.121307E+02 +minimization completed, ENE= -.28816009E+03 RMS= 0.121307E+02 Final RMSD from reference: 5.175 minimizing coord set # 55 @@ -1225,7 +1234,7 @@ 1-4 VDW = 47.0216 1-4 EEL = 735.4436 RESTRAINT = 0.0000 Current RMSD from reference: 5.100 Current target RMSD: 0.000 -minimization completed, ENE= -.264638E+03 RMS= 0.124455E+02 +minimization completed, ENE= -.26463822E+03 RMS= 0.124455E+02 Final RMSD from reference: 5.100 minimizing coord set # 56 @@ -1245,7 +1254,7 @@ 1-4 VDW = 48.9681 1-4 EEL = 720.7276 RESTRAINT = 0.0000 Current RMSD from reference: 5.475 Current target RMSD: 0.000 -minimization completed, ENE= -.277101E+03 RMS= 0.115408E+02 +minimization completed, ENE= -.27710068E+03 RMS= 0.115408E+02 Final RMSD from reference: 5.475 minimizing coord set # 57 @@ -1265,7 +1274,7 @@ 1-4 VDW = 48.7011 1-4 EEL = 726.1685 RESTRAINT = 0.0000 Current RMSD from reference: 5.855 Current target RMSD: 0.000 -minimization completed, ENE= -.272854E+03 RMS= 0.122191E+02 +minimization completed, ENE= -.27285391E+03 RMS= 0.122191E+02 Final RMSD from reference: 5.855 minimizing coord set # 58 @@ -1285,7 +1294,7 @@ 1-4 VDW = 50.6341 1-4 EEL = 727.9817 RESTRAINT = 0.0000 Current RMSD from reference: 5.899 Current target RMSD: 0.000 -minimization completed, ENE= -.265592E+03 RMS= 0.121646E+02 +minimization completed, ENE= -.26559193E+03 RMS= 0.121646E+02 Final RMSD from reference: 5.899 minimizing coord set # 59 @@ -1305,7 +1314,7 @@ 1-4 VDW = 49.0193 1-4 EEL = 729.9356 RESTRAINT = 0.0000 Current RMSD from reference: 5.818 Current target RMSD: 0.000 -minimization completed, ENE= -.261652E+03 RMS= 0.118273E+02 +minimization completed, ENE= -.26165188E+03 RMS= 0.118273E+02 Final RMSD from reference: 5.818 minimizing coord set # 60 @@ -1325,7 +1334,7 @@ 1-4 VDW = 48.4946 1-4 EEL = 733.4137 RESTRAINT = 0.0000 Current RMSD from reference: 5.503 Current target RMSD: 0.000 -minimization completed, ENE= -.262518E+03 RMS= 0.123626E+02 +minimization completed, ENE= -.26251836E+03 RMS= 0.123626E+02 Final RMSD from reference: 5.503 minimizing coord set # 61 @@ -1345,7 +1354,7 @@ 1-4 VDW = 51.7622 1-4 EEL = 722.7995 RESTRAINT = 0.0000 Current RMSD from reference: 5.294 Current target RMSD: 0.000 -minimization completed, ENE= -.268782E+03 RMS= 0.117276E+02 +minimization completed, ENE= -.26878182E+03 RMS= 0.117276E+02 Final RMSD from reference: 5.294 minimizing coord set # 62 @@ -1365,7 +1374,7 @@ 1-4 VDW = 47.7559 1-4 EEL = 727.2400 RESTRAINT = 0.0000 Current RMSD from reference: 5.084 Current target RMSD: 0.000 -minimization completed, ENE= -.269661E+03 RMS= 0.129516E+02 +minimization completed, ENE= -.26966056E+03 RMS= 0.129516E+02 Final RMSD from reference: 5.084 minimizing coord set # 63 @@ -1385,7 +1394,7 @@ 1-4 VDW = 48.3601 1-4 EEL = 732.6559 RESTRAINT = 0.0000 Current RMSD from reference: 4.522 Current target RMSD: 0.000 -minimization completed, ENE= -.273781E+03 RMS= 0.126966E+02 +minimization completed, ENE= -.27378059E+03 RMS= 0.126966E+02 Final RMSD from reference: 4.522 minimizing coord set # 64 @@ -1405,7 +1414,7 @@ 1-4 VDW = 52.8653 1-4 EEL = 738.6295 RESTRAINT = 0.0000 Current RMSD from reference: 4.898 Current target RMSD: 0.000 -minimization completed, ENE= -.275402E+03 RMS= 0.120387E+02 +minimization completed, ENE= -.27540163E+03 RMS= 0.120387E+02 Final RMSD from reference: 4.898 minimizing coord set # 65 @@ -1425,7 +1434,7 @@ 1-4 VDW = 50.6941 1-4 EEL = 727.8917 RESTRAINT = 0.0000 Current RMSD from reference: 4.362 Current target RMSD: 0.000 -minimization completed, ENE= -.284412E+03 RMS= 0.110006E+02 +minimization completed, ENE= -.28441155E+03 RMS= 0.110006E+02 Final RMSD from reference: 4.362 minimizing coord set # 66 @@ -1445,7 +1454,7 @@ 1-4 VDW = 44.4178 1-4 EEL = 727.8013 RESTRAINT = 0.0000 Current RMSD from reference: 3.332 Current target RMSD: 0.000 -minimization completed, ENE= -.283039E+03 RMS= 0.119756E+02 +minimization completed, ENE= -.28303871E+03 RMS= 0.119756E+02 Final RMSD from reference: 3.332 minimizing coord set # 67 @@ -1465,7 +1474,7 @@ 1-4 VDW = 51.2846 1-4 EEL = 726.7462 RESTRAINT = 0.0000 Current RMSD from reference: 2.643 Current target RMSD: 0.000 -minimization completed, ENE= -.269642E+03 RMS= 0.130097E+02 +minimization completed, ENE= -.26964220E+03 RMS= 0.130097E+02 Final RMSD from reference: 2.643 minimizing coord set # 68 @@ -1485,7 +1494,7 @@ 1-4 VDW = 51.9631 1-4 EEL = 750.8747 RESTRAINT = 0.0000 Current RMSD from reference: 3.622 Current target RMSD: 0.000 -minimization completed, ENE= -.273451E+03 RMS= 0.122870E+02 +minimization completed, ENE= -.27345114E+03 RMS= 0.122870E+02 Final RMSD from reference: 3.622 minimizing coord set # 69 @@ -1505,7 +1514,7 @@ 1-4 VDW = 54.0221 1-4 EEL = 751.0592 RESTRAINT = 0.0000 Current RMSD from reference: 4.093 Current target RMSD: 0.000 -minimization completed, ENE= -.280490E+03 RMS= 0.114787E+02 +minimization completed, ENE= -.28049024E+03 RMS= 0.114787E+02 Final RMSD from reference: 4.093 minimizing coord set # 70 @@ -1525,7 +1534,7 @@ 1-4 VDW = 46.1364 1-4 EEL = 737.2714 RESTRAINT = 0.0000 Current RMSD from reference: 3.540 Current target RMSD: 0.000 -minimization completed, ENE= -.272971E+03 RMS= 0.132154E+02 +minimization completed, ENE= -.27297051E+03 RMS= 0.132154E+02 Final RMSD from reference: 3.540 minimizing coord set # 71 @@ -1545,7 +1554,7 @@ 1-4 VDW = 45.5239 1-4 EEL = 729.0508 RESTRAINT = 0.0000 Current RMSD from reference: 3.723 Current target RMSD: 0.000 -minimization completed, ENE= -.276670E+03 RMS= 0.118341E+02 +minimization completed, ENE= -.27666955E+03 RMS= 0.118341E+02 Final RMSD from reference: 3.723 minimizing coord set # 72 @@ -1565,7 +1574,7 @@ 1-4 VDW = 51.0657 1-4 EEL = 741.7557 RESTRAINT = 0.0000 Current RMSD from reference: 3.250 Current target RMSD: 0.000 -minimization completed, ENE= -.275308E+03 RMS= 0.125007E+02 +minimization completed, ENE= -.27530804E+03 RMS= 0.125007E+02 Final RMSD from reference: 3.250 minimizing coord set # 73 @@ -1585,7 +1594,7 @@ 1-4 VDW = 52.2162 1-4 EEL = 746.3177 RESTRAINT = 0.0000 Current RMSD from reference: 3.999 Current target RMSD: 0.000 -minimization completed, ENE= -.276208E+03 RMS= 0.113836E+02 +minimization completed, ENE= -.27620812E+03 RMS= 0.113836E+02 Final RMSD from reference: 3.999 minimizing coord set # 74 @@ -1605,7 +1614,7 @@ 1-4 VDW = 48.9733 1-4 EEL = 733.9043 RESTRAINT = 0.0000 Current RMSD from reference: 3.790 Current target RMSD: 0.000 -minimization completed, ENE= -.275131E+03 RMS= 0.120561E+02 +minimization completed, ENE= -.27513147E+03 RMS= 0.120561E+02 Final RMSD from reference: 3.790 minimizing coord set # 75 @@ -1625,7 +1634,7 @@ 1-4 VDW = 51.6401 1-4 EEL = 741.4206 RESTRAINT = 0.0000 Current RMSD from reference: 3.428 Current target RMSD: 0.000 -minimization completed, ENE= -.268634E+03 RMS= 0.117820E+02 +minimization completed, ENE= -.26863433E+03 RMS= 0.117820E+02 Final RMSD from reference: 3.428 minimizing coord set # 76 @@ -1645,7 +1654,7 @@ 1-4 VDW = 50.0771 1-4 EEL = 728.7554 RESTRAINT = 0.0000 Current RMSD from reference: 3.453 Current target RMSD: 0.000 -minimization completed, ENE= -.268357E+03 RMS= 0.127726E+02 +minimization completed, ENE= -.26835736E+03 RMS= 0.127726E+02 Final RMSD from reference: 3.453 minimizing coord set # 77 @@ -1665,7 +1674,7 @@ 1-4 VDW = 45.4497 1-4 EEL = 738.5661 RESTRAINT = 0.0000 Current RMSD from reference: 2.914 Current target RMSD: 0.000 -minimization completed, ENE= -.270897E+03 RMS= 0.123687E+02 +minimization completed, ENE= -.27089685E+03 RMS= 0.123687E+02 Final RMSD from reference: 2.914 minimizing coord set # 78 @@ -1685,7 +1694,7 @@ 1-4 VDW = 52.9838 1-4 EEL = 736.0468 RESTRAINT = 0.0000 Current RMSD from reference: 2.272 Current target RMSD: 0.000 -minimization completed, ENE= -.280121E+03 RMS= 0.120284E+02 +minimization completed, ENE= -.28012147E+03 RMS= 0.120284E+02 Final RMSD from reference: 2.272 minimizing coord set # 79 @@ -1705,7 +1714,7 @@ 1-4 VDW = 49.5131 1-4 EEL = 733.1160 RESTRAINT = 0.0000 Current RMSD from reference: 2.494 Current target RMSD: 0.000 -minimization completed, ENE= -.296490E+03 RMS= 0.113945E+02 +minimization completed, ENE= -.29649047E+03 RMS= 0.113945E+02 Final RMSD from reference: 2.494 minimizing coord set # 80 @@ -1725,7 +1734,7 @@ 1-4 VDW = 49.2563 1-4 EEL = 722.5387 RESTRAINT = 0.0000 Current RMSD from reference: 2.807 Current target RMSD: 0.000 -minimization completed, ENE= -.276685E+03 RMS= 0.125738E+02 +minimization completed, ENE= -.27668491E+03 RMS= 0.125738E+02 Final RMSD from reference: 2.807 minimizing coord set # 81 @@ -1745,7 +1754,7 @@ 1-4 VDW = 47.8143 1-4 EEL = 730.1507 RESTRAINT = 0.0000 Current RMSD from reference: 2.176 Current target RMSD: 0.000 -minimization completed, ENE= -.287976E+03 RMS= 0.127392E+02 +minimization completed, ENE= -.28797599E+03 RMS= 0.127392E+02 Final RMSD from reference: 2.176 minimizing coord set # 82 @@ -1765,7 +1774,7 @@ 1-4 VDW = 50.6687 1-4 EEL = 726.6784 RESTRAINT = 0.0000 Current RMSD from reference: 2.276 Current target RMSD: 0.000 -minimization completed, ENE= -.281414E+03 RMS= 0.128055E+02 +minimization completed, ENE= -.28141422E+03 RMS= 0.128055E+02 Final RMSD from reference: 2.276 minimizing coord set # 83 @@ -1785,7 +1794,7 @@ 1-4 VDW = 51.2073 1-4 EEL = 740.2497 RESTRAINT = 0.0000 Current RMSD from reference: 2.439 Current target RMSD: 0.000 -minimization completed, ENE= -.283996E+03 RMS= 0.116753E+02 +minimization completed, ENE= -.28399634E+03 RMS= 0.116753E+02 Final RMSD from reference: 2.439 minimizing coord set # 84 @@ -1805,7 +1814,7 @@ 1-4 VDW = 47.4202 1-4 EEL = 730.4126 RESTRAINT = 0.0000 Current RMSD from reference: 2.202 Current target RMSD: 0.000 -minimization completed, ENE= -.278864E+03 RMS= 0.126831E+02 +minimization completed, ENE= -.27886428E+03 RMS= 0.126831E+02 Final RMSD from reference: 2.202 minimizing coord set # 85 @@ -1825,7 +1834,7 @@ 1-4 VDW = 50.5331 1-4 EEL = 745.4489 RESTRAINT = 0.0000 Current RMSD from reference: 2.688 Current target RMSD: 0.000 -minimization completed, ENE= -.283317E+03 RMS= 0.116289E+02 +minimization completed, ENE= -.28331715E+03 RMS= 0.116289E+02 Final RMSD from reference: 2.688 minimizing coord set # 86 @@ -1845,7 +1854,7 @@ 1-4 VDW = 51.0964 1-4 EEL = 728.3768 RESTRAINT = 0.0000 Current RMSD from reference: 2.575 Current target RMSD: 0.000 -minimization completed, ENE= -.281296E+03 RMS= 0.124336E+02 +minimization completed, ENE= -.28129589E+03 RMS= 0.124336E+02 Final RMSD from reference: 2.575 minimizing coord set # 87 @@ -1865,7 +1874,7 @@ 1-4 VDW = 51.0697 1-4 EEL = 724.6011 RESTRAINT = 0.0000 Current RMSD from reference: 2.406 Current target RMSD: 0.000 -minimization completed, ENE= -.278634E+03 RMS= 0.121349E+02 +minimization completed, ENE= -.27863439E+03 RMS= 0.121349E+02 Final RMSD from reference: 2.406 minimizing coord set # 88 @@ -1885,7 +1894,7 @@ 1-4 VDW = 54.0580 1-4 EEL = 740.1634 RESTRAINT = 0.0000 Current RMSD from reference: 2.154 Current target RMSD: 0.000 -minimization completed, ENE= -.286327E+03 RMS= 0.115450E+02 +minimization completed, ENE= -.28632708E+03 RMS= 0.115450E+02 Final RMSD from reference: 2.154 minimizing coord set # 89 @@ -1905,7 +1914,7 @@ 1-4 VDW = 50.4036 1-4 EEL = 727.9602 RESTRAINT = 0.0000 Current RMSD from reference: 2.609 Current target RMSD: 0.000 -minimization completed, ENE= -.287895E+03 RMS= 0.121927E+02 +minimization completed, ENE= -.28789508E+03 RMS= 0.121927E+02 Final RMSD from reference: 2.609 minimizing coord set # 90 @@ -1925,7 +1934,7 @@ 1-4 VDW = 47.5471 1-4 EEL = 738.9859 RESTRAINT = 0.0000 Current RMSD from reference: 2.447 Current target RMSD: 0.000 -minimization completed, ENE= -.269668E+03 RMS= 0.128211E+02 +minimization completed, ENE= -.26966754E+03 RMS= 0.128211E+02 Final RMSD from reference: 2.447 minimizing coord set # 91 @@ -1945,7 +1954,7 @@ 1-4 VDW = 48.0829 1-4 EEL = 737.5781 RESTRAINT = 0.0000 Current RMSD from reference: 2.297 Current target RMSD: 0.000 -minimization completed, ENE= -.287872E+03 RMS= 0.121352E+02 +minimization completed, ENE= -.28787202E+03 RMS= 0.121352E+02 Final RMSD from reference: 2.297 minimizing coord set # 92 @@ -1965,7 +1974,7 @@ 1-4 VDW = 50.4545 1-4 EEL = 733.2274 RESTRAINT = 0.0000 Current RMSD from reference: 2.584 Current target RMSD: 0.000 -minimization completed, ENE= -.282112E+03 RMS= 0.123180E+02 +minimization completed, ENE= -.28211215E+03 RMS= 0.123180E+02 Final RMSD from reference: 2.584 minimizing coord set # 93 @@ -1985,7 +1994,7 @@ 1-4 VDW = 54.5115 1-4 EEL = 747.5414 RESTRAINT = 0.0000 Current RMSD from reference: 2.284 Current target RMSD: 0.000 -minimization completed, ENE= -.295988E+03 RMS= 0.122966E+02 +minimization completed, ENE= -.29598833E+03 RMS= 0.122966E+02 Final RMSD from reference: 2.284 minimizing coord set # 94 @@ -2005,7 +2014,7 @@ 1-4 VDW = 53.2562 1-4 EEL = 740.8512 RESTRAINT = 0.0000 Current RMSD from reference: 2.414 Current target RMSD: 0.000 -minimization completed, ENE= -.273639E+03 RMS= 0.130025E+02 +minimization completed, ENE= -.27363936E+03 RMS= 0.130025E+02 Final RMSD from reference: 2.414 minimizing coord set # 95 @@ -2025,7 +2034,7 @@ 1-4 VDW = 55.3779 1-4 EEL = 733.7657 RESTRAINT = 0.0000 Current RMSD from reference: 2.190 Current target RMSD: 0.000 -minimization completed, ENE= -.270993E+03 RMS= 0.123438E+02 +minimization completed, ENE= -.27099300E+03 RMS= 0.123438E+02 Final RMSD from reference: 2.190 minimizing coord set # 96 @@ -2045,7 +2054,7 @@ 1-4 VDW = 52.3348 1-4 EEL = 720.5647 RESTRAINT = 0.0000 Current RMSD from reference: 2.485 Current target RMSD: 0.000 -minimization completed, ENE= -.296074E+03 RMS= 0.115683E+02 +minimization completed, ENE= -.29607395E+03 RMS= 0.115683E+02 Final RMSD from reference: 2.485 minimizing coord set # 97 @@ -2065,7 +2074,7 @@ 1-4 VDW = 49.8222 1-4 EEL = 733.1305 RESTRAINT = 0.0000 Current RMSD from reference: 2.291 Current target RMSD: 0.000 -minimization completed, ENE= -.291274E+03 RMS= 0.122990E+02 +minimization completed, ENE= -.29127426E+03 RMS= 0.122990E+02 Final RMSD from reference: 2.291 minimizing coord set # 98 @@ -2085,7 +2094,7 @@ 1-4 VDW = 51.2601 1-4 EEL = 740.4116 RESTRAINT = 0.0000 Current RMSD from reference: 2.395 Current target RMSD: 0.000 -minimization completed, ENE= -.292194E+03 RMS= 0.116931E+02 +minimization completed, ENE= -.29219422E+03 RMS= 0.116931E+02 Final RMSD from reference: 2.395 minimizing coord set # 99 @@ -2105,7 +2114,7 @@ 1-4 VDW = 50.4261 1-4 EEL = 736.4753 RESTRAINT = 0.0000 Current RMSD from reference: 2.374 Current target RMSD: 0.000 -minimization completed, ENE= -.279745E+03 RMS= 0.125255E+02 +minimization completed, ENE= -.27974509E+03 RMS= 0.125255E+02 Final RMSD from reference: 2.374 minimizing coord set # 100 @@ -2125,7 +2134,7 @@ 1-4 VDW = 48.2705 1-4 EEL = 732.2703 RESTRAINT = 0.0000 Current RMSD from reference: 2.576 Current target RMSD: 0.000 -minimization completed, ENE= -.281816E+03 RMS= 0.117956E+02 +minimization completed, ENE= -.28181637E+03 RMS= 0.117956E+02 Final RMSD from reference: 2.576 minimizing coord set # 101 @@ -2145,7 +2154,7 @@ 1-4 VDW = 51.9299 1-4 EEL = 726.6163 RESTRAINT = 0.0000 Current RMSD from reference: 2.539 Current target RMSD: 0.000 -minimization completed, ENE= -.291258E+03 RMS= 0.125516E+02 +minimization completed, ENE= -.29125793E+03 RMS= 0.125516E+02 Final RMSD from reference: 2.539 Trajectory file ended @@ -2154,23 +2163,25 @@ -------------------------------------------------------------------------------- | Read coords time 0.00 ( 0.06% of Total) -| Calc gb radii 0.15 (22.62% of Gen B) -| Calc gb diag 0.26 (38.58% of Gen B) -| Calc gb off-diag 0.26 (38.71% of Gen B) -| Other 0.00 ( 0.08% of Gen B) -| Gen Born time 0.68 (100.0% of Nonbo) +| Calc gb radii 0.31 (24.71% of Gen B) +| Communicate gb radii 0.00 ( 0.01% of Gen B) +| Calc gb diag 0.51 (40.93% of Gen B) +| Calc gb off-diag 0.43 (34.22% of Gen B) +| Other 0.00 ( 0.12% of Gen B) +| Gen Born time 1.25 (100.0% of Nonbo) | IPS excludes 0.00 ( 0.01% of Nonbo) -| Nonbond force 0.68 (94.65% of Force) -| Bond/Angle/Dihedral 0.03 ( 4.79% of Force) -| Other 0.00 ( 0.55% of Force) -| Force time 0.72 (100.0% of Runmd) -| Runmd Time 0.72 (94.33% of Total) -| Other 0.04 ( 5.61% of Total) -| Total time 0.77 (100.0% of ALL ) +| Nonbond force 1.25 (79.76% of Force) +| Bond/Angle/Dihedral 0.10 ( 6.17% of Force) +| FRC Collect time 0.00 ( 0.01% of Force) +| Other 0.22 (14.06% of Force) +| Force time 1.56 (100.0% of Runmd) +| Runmd Time 1.56 (50.21% of Total) +| Other 1.55 (49.73% of Total) +| Total time 3.11 (97.89% of ALL ) | Highest rstack allocated: 0 | Highest istack allocated: 0 -| Job began at 17:02:29.424 on 02/06/2008 -| Setup done at 17:02:29.433 on 02/06/2008 -| Run done at 17:02:30.189 on 02/06/2008 -| wallclock() was called 1826 times +| Job began at 10:57:41.594 on 04/29/2008 +| Setup done at 10:57:42.038 on 04/29/2008 +| Run done at 10:57:44.772 on 04/29/2008 +| wallclock() was called 2432 times ------------------------------------------------------------------------------ Temporary workarounds: none ********>Bugfix 5: Author: Volodymyr Babin Date: 05/19/2008 Programs: ncsu-umbrella-slice Description: The ncsu-umbrella-slice/src/configure script always assumes that the argument of the --with-netcdf-prefix option is a relative path. Fix: apply the following patch in the ncsu-umbrella-slice subdirectory ------------------------------------------------------------------------------ Index: configure =================================================================== RCS file: /raid5/case/cvsroot/amber10/src/ncsu-umbrella-slice/configure,v retrieving revision 1.1 diff -c -r1.1 configure *** src/ncsu-umbrella-slice/configure 18 Mar 2008 18:35:05 -0000 1.1 --- src/ncsu-umbrella-slice/configure 20 May 2008 01:59:03 -0000 *************** *** 4130,4136 **** if test "${with_netcdf_prefix+set}" = set ; then case "$with_netcdf_prefix" in ! \\/* | ?:\\/*) # Absolute path; do nothing. ;; *) --- 4130,4136 ---- if test "${with_netcdf_prefix+set}" = set ; then case "$with_netcdf_prefix" in ! [\\/]* | ?:[\\/]*) # Absolute path; do nothing. ;; *) Index: cox308-netCDF.m4 =================================================================== RCS file: /raid5/case/cvsroot/amber10/src/ncsu-umbrella-slice/cox308-netCDF.m4,v retrieving revision 1.1 diff -c -r1.1 cox308-netCDF.m4 *** src/ncsu-umbrella-slice/cox308-netCDF.m4 18 Mar 2008 18:35:05 -0000 1.1 --- src/ncsu-umbrella-slice/cox308-netCDF.m4 20 May 2008 01:59:03 -0000 *************** *** 17,23 **** if test "${with_netcdf_prefix+set}" = set ; then case "$with_netcdf_prefix" in ! [\\/]* | ?:[\\/]*) # Absolute path; do nothing. ;; *) --- 17,23 ---- if test "${with_netcdf_prefix+set}" = set ; then case "$with_netcdf_prefix" in ! [[\\/]]* | ?:[[\\/]]*) # Absolute path; do nothing. ;; *) ------------------------------------------------------------------------------ Temporary workarounds: do not build ncsu-umbrella-slice which is rarely used. ********>Bugfix 6: Author: Ross Walker Date: 06/02/2008 Programs: sander Description: There is a small possibility that QMMM calculations run in parallel where the diagonalization routine is set to automatically select the fastest routine can either hang due to an MPI race condition or quit with an MPI message synchronization error. This problem only occurs if the automatic diagonalization selection routine finds that pseudo diagonalization should be turned off for performance reasons. This occurs because all threads were not being informed of the pseudo diagonalization change. Fix: apply the following patch to src/sander/qm2_load_params_and_allocate.f and src/sander/qmmm_module.f ------------------------------------------------------------------------------ --- src/sander/qmmm_module.f 2008-06-02 17:07:57.000000000 -0700 +++ src/sander/qmmm_module.f 2008-06-02 17:10:58.000000000 -0700 @@ -888,7 +888,7 @@ stat=ier) REQUIRE(ier == 0) end if - if (qmmm_nml%diag_routine==7 .and. (.not. qmmm_nml%allow_pseudo_diag)) then + if (qmmm_mpi%commqmmm_master .and. qmmm_nml%diag_routine==7 .and. (.not. qmmm_nml%allow_pseudo_diag)) then !we allocated pdiag_scr_norbs_norbs to store the unpacked matrix so make sure !we deallocate it. deallocate(qmmm_scratch%pdiag_scr_norbs_norbs, stat=ier) --- src/sander/qm2_load_params_and_allocate.f 2008-06-02 16:36:55.000000000 -0700 +++ src/sander/qm2_load_params_and_allocate.f 2008-06-02 17:07:42.000000000 -0700 @@ -1491,6 +1491,8 @@ !broadcast the final chosen routine. Not strictly necessary at present but may help with !debugging later on. call mpi_bcast(qmmm_nml%diag_routine,1,MPI_INTEGER,0,qmmm_mpi%commqmmm,ier) +!Note we also need to broadcast the value of allow_pseudo_diag in case it changed. + call mpi_bcast(qmmm_nml%allow_pseudo_diag, 1, mpi_logical, 0, qmmm_mpi%commqmmm, ier) #endif else if (qmmm_mpi%commqmmm_master) & ------------------------------------------------------------------------------ Temporary workarounds: Manually turn off pseudo diagonalizations in your input file. ********>bugfix.7: Author: Daniel R. Roe Date: 06/17/2008 Programs: sander Description: When running replica exchange with nmr weight restraints (nmropt>0), the bath temperature (temp0) would be reset to its initial value after every exchange, regardless of whether an exchange was successful or not. This patch forces a re-read of the temp0 value after every exchange. Affected files: src/sander/nmr.f , src/sander/remd.f Fix: Run this patch from the $AMBERHOME directory, with: $ patch -p0 -N -r patch_rejects < bugfix.7 ------------------------------------------------------------------------------ diff -Naur oldamber10/src/sander/nmr.f newamber10/src/sander/nmr.f --- src/sander/nmr.f 2008-06-17 14:43:30.000000000 -0400 +++ src/sander/nmr.f 2008-06-17 15:13:07.000000000 -0400 @@ -1818,6 +1818,12 @@ ! WEIGHT(23) : Exponential decay time constant for time-averaged plane-plane restraints ! WEIGHT(24) : The value of the LES target temperature on the first call use constants, only : one +#ifdef MPI + ! initmodwt forces modwt() to re-read values such as temp0 - + ! otherwise they will be reset to the initial value after each + ! exchange. + use remd, only : initmodwt +#endif implicit none integer jweit @@ -1896,8 +1902,12 @@ ! ICHOLD(I)=1, if weight of term was set to non-unity as of the previous call. ! ICHOLD(I)=2, if weight of term has been set to 0, or if the weight ! of the term is constant throughout the run (NSTEP1=NSTEP2=0). - + +#ifdef MPI + if (ionce /= 99.or.initmodwt) then +#else if (ionce /= 99) then +#endif ichold(1:jweit) = 0 weight(1:13) = ONE @@ -1914,6 +1924,9 @@ weight(24) = tauave(6) weight(25) = temp0les ionce = 99 +#ifdef MPI + initmodwt = .false. +#endif end if ivdw = 0 diff -Naur oldamber10/src/sander/remd.f newamber10/src/sander/remd.f --- src/sander/remd.f 2008-06-17 14:50:48.000000000 -0400 +++ src/sander/remd.f 2008-06-17 15:08:49.000000000 -0400 @@ -59,7 +59,10 @@ ! during hybrid remd. ! jumpright - if true replica that controls the exchange will attempt ! to exchange with the replica at next highest temperature. -logical, save :: jumpright, hybridwritetraj +! initmodwt - If nmropt>0 modwt will reset temp0 to its initial value +! after each exchange. initmodwt will force a re-read of +! temp0 after each exchange. +logical, save :: jumpright, hybridwritetraj, initmodwt ! ... integer variables: ! mdloop - Current exchange index. mdloop will be always 0 unless rem>0 @@ -174,6 +177,7 @@ myscaling = -1.0d0 newtargettemp = -99.0d0 jumpright = .true. + initmodwt = .true. rremd_idx=-1 ! For storing ekmh between runmd calls ! DAN ROE: ntt==1 only? @@ -413,6 +417,11 @@ ! DAN ROE: Eventually take out debug info. call remd_scale_velo(v,temp0,nr,nr3) + ! initmodwt forces modwt() in nmr.f to re-read values such as temp0 - + ! otherwise they will be reset to the initial value after each + ! exchange. + initmodwt = .true. + return end subroutine remd_exchange ------------------------------------------------------------------------------ Temporary workarounds: none ********>bugfix.8: Author: Bob Duke Date: 08/28/2008 Programs: pmemd Description: Not enough memeory was allocated for one of the prmtop arrays. On certain machines/compilers, this could corrupt memory and lead to errors. Affected files: src/pmemd/src/prmtop_dat.f ------------------------------------------------------------------------------ --- src/pmemd/src/prmtop_dat.fpp 2008-03-31 20:22:38.000000000 -0500 +++ src/pmemd/src/prmtop_dat.fpp 2008-08-28 10:43:13.000000000 -0400 @@ -1156,8 +1156,11 @@ ! Allocation of stuff that will later be deallocated: + ! Bugfix note: gbl_natex dimension increased to provide workspace for + ! extra points code... + allocate(atm_numex(natom), & - gbl_natex(next), & + gbl_natex(next * 2), & stat = alloc_failed) if (alloc_failed .ne. 0) call setup_alloc_error ------------------------------------------------------------------------------ Temporary workarounds: none ********>bugfix.9: Author: Bob Duke Date: 10/06/2008 Programs: pmemd Description: Not a bug fix, but a feature addition: with these changes, you can configure pmemd to use the Intel MPI implementation. This may be especially useful on infiniband clusters. Apply the following patch from $AMBERHOME: patch -p0 -N ------------------------------------------------------------------------------ --- src/pmemd/config_data/interconnect.intelmpi 1969-12-31 19:00:00.000000000 -0500 +++ src/pmemd/config_data/interconnect.intelmpi 2008-06-02 11:42:34.000000000 -0400 @@ -0,0 +1,4 @@ +MPI_DEFINES = -DMPI +MPI_INCLUDE = -I$(MPI_HOME)/include +MPI_LIBDIR = $(MPI_HOME)/lib64 +MPI_LIBS = -L$(MPI_LIBDIR) -lmpi -lmpiif --- src/pmemd/configure 2008-04-17 13:09:33.000000000 -0400 +++ src/pmemd/configure 2008-10-01 22:06:32.000000000 -0400 @@ -41,6 +41,7 @@ where is one of + intelmpi (Intel MPI, all platforms) lam (Gigabit ethernet LAM mpi, all platforms) mpi (native mpi, aix*, cray*, osf1_alpha, sgi_altix, sgi_mips) @@ -390,8 +391,15 @@ EOD elif [ $platform = linux64_opteron -o \ $platform = linux_em64t ]; then + if [ -d $MKL_HOME/lib_serial ]; then # Cluster MKL 9.x + math_libs="$MKL_HOME/lib_serial/em64t/libmkl_em64t.a" + elif [ -f $MKL_HOME/lib/em64t/libmkl_sequential.a ]; then # MKL 10.x + math_libs="$MKL_HOME/lib/em64t/libmkl_intel_lp64.a $MKL_HOME/lib/em64t/libmkl_core.a $MKL_HOME/lib/em64t/libmkl_sequential.a" + else + math_libs="$MKL_HOME/lib/em64t/libmkl_em64t.a -L$MKL_HOME/lib/em64t -lguide -lpthread" + fi cat << EOD >> config.h -MATH_LIBS = $MKL_HOME/lib/em64t/libmkl_em64t.a -L$MKL_HOME/lib/em64t -lguide -lpthread +MATH_LIBS = $math_libs EOD elif [ $platform = sgi_altix ]; then cat << EOD >> config.h ------------------------------------------------------------------------------ Temporary workarounds: none ********>bugfix.10: Author: Wei Zhang Date: 10/06/2008 Programs: sander Description: The MPI communicators were not properly set up for "full" PIMD and NEB runs. Apply the following patch from $AMBERHOME: patch -p0 -N ------------------------------------------------------------------------------ Index: src/sander/force.f =================================================================== RCS file: /raid5/case/cvsroot/amber10/src/sander/force.f,v retrieving revision 9.68 diff -p -r9.68 force.f *** src/sander/force.f 7 Apr 2008 16:35:55 -0000 9.68 --- src/sander/force.f 10 Sep 2008 15:10:44 -0000 *************** subroutine force(xx,ix,ih,ipairs,x,f,ene *** 1144,1151 **** bnd_vir = bnd_vir/nbead call pimd_full_spring_force(x,f,real_mass,Epot_spring,Epot_deriv,dvdl) # ifdef MPI ! call mpi_reduce(ener,totener(23),28,MPI_DOUBLE_PRECISION, & ! MPI_SUM,0,commmaster,ierr) # endif #endif ! Pass dvdl = dV/dl for TI w.r.t. mass. --- 1144,1151 ---- bnd_vir = bnd_vir/nbead call pimd_full_spring_force(x,f,real_mass,Epot_spring,Epot_deriv,dvdl) # ifdef MPI ! if(master) call mpi_reduce(ener,totener(23),28,MPI_DOUBLE_PRECISION, & ! MPI_SUM,0,commmaster,ierr) # endif #endif ! Pass dvdl = dV/dl for TI w.r.t. mass. Index: src/sander/pimd_force.f =================================================================== RCS file: /raid5/case/cvsroot/amber10/src/sander/pimd_force.f,v retrieving revision 9.21 diff -p -r9.21 pimd_force.f *** src/sander/pimd_force.f 7 Apr 2008 16:35:56 -0000 9.21 --- src/sander/pimd_force.f 10 Sep 2008 15:10:44 -0000 *************** subroutine full_neb_forces(mass,x,f,v,ep *** 710,720 **** end do !ezero is the higher energy of the two end points ! ezero = max( nrg_all(1), nrg_all(ncopy) ) !emax is the highest energy of all the points emax = nrg_all(1) ! do rep = 2, ncopy emax = max(emax, nrg_all(rep)) end do --- 710,720 ---- end do !ezero is the higher energy of the two end points ! ezero = max( nrg_all(1), nrg_all(nbead) ) !emax is the highest energy of all the points emax = nrg_all(1) ! do rep = 2, nbead emax = max(emax, nrg_all(rep)) end do Index: src/sander/runmd.f =================================================================== RCS file: /raid5/case/cvsroot/amber10/src/sander/runmd.f,v retrieving revision 9.82 diff -p -r9.82 runmd.f *** src/sander/runmd.f 7 Apr 2008 16:35:56 -0000 9.82 --- src/sander/runmd.f 10 Sep 2008 15:10:45 -0000 *************** subroutine runmd(xx,ix,ih,ipairs,x,winv, *** 2411,2419 **** #ifndef LES if ( ipimd>0 .or. ineb>0 ) then # ifdef MPI ! call mpi_reduce(ener(2),totener(2),1,MPI_DOUBLE_PRECISION, & ! mpi_sum,0,commmaster,ierr) ! # endif endif ! Passing of dvdl=dV/dl for TI w.r.t. mass --- 2411,2419 ---- #ifndef LES if ( ipimd>0 .or. ineb>0 ) then # ifdef MPI ! if(master) call mpi_reduce(ener(2),totener(2),1,MPI_DOUBLE_PRECISION, & ! MPI_SUM,0,commmaster,ierr) ! # endif endif ! Passing of dvdl=dV/dl for TI w.r.t. mass Index: src/sander/sander.f =================================================================== RCS file: /raid5/case/cvsroot/amber10/src/sander/sander.f,v retrieving revision 9.61 diff -p -r9.61 sander.f *** src/sander/sander.f 27 Mar 2008 15:47:22 -0000 9.61 --- src/sander/sander.f 10 Sep 2008 15:10:45 -0000 *************** subroutine sander() *** 989,995 **** write (6,'(a,i4)') "REMD: Getting initial energy for replica ",repnum #endif /* MPI */ ! if ( ipimd > 0 .or. ineb > 0 ) then call pimd_init(natom,x(lmass),x(lwinv),x(lvel),ipimd) end if --- 989,995 ---- write (6,'(a,i4)') "REMD: Getting initial energy for replica ",repnum #endif /* MPI */ ! if ( ipimd > 0 ) then call pimd_init(natom,x(lmass),x(lwinv),x(lvel),ipimd) end if ------------------------------------------------------------------------------ Temporary workarounds: none ********>bugfix.11: Author: George Giambasu, Ross Walker and Thomas Steinbrecher Date: 11/10/2008 Programs: sander Description: In softcore calculations where only one of the TI pairs contains softcore atoms the Center of Mass is not updated correctly across the MPI threads leading to calculations failures. Originally reported and debugged by George Giambasu (York group, UMN). Apply the following patch from $AMBERHOME: patch -p0 -N ------------------------------------------------------------------------------ --- src/sander/softcore.f 2008-11-10 14:47:20.000000000 -0800 +++ src/sander/softcore.f 2008-11-10 14:57:19.000000000 -0800 @@ -25,6 +25,7 @@ character(len=256), save :: scmask integer,save :: nsoftcore, natom_partner, nsoftcore_partner, extra_atoms, nmixed ! numbers of softcore atoms integer, dimension(:),allocatable,save :: nsc, nsc_partner ! keeps track of which atoms are softcore atoms + integer, dimension(:),allocatable,save :: molecule_type, molecule_type_partner ! keeps track of which molecules are partially softcore integer, dimension(:),allocatable,save :: frcmask_sc, frcmask, frcmask_partner ! for efficient force mixing integer :: ier_alloc, ierr integer,save :: logdvdl, dvdl_pnt, dvdl_norest @@ -353,7 +354,7 @@ ! Go over all common coordinates and check for deviations ! deviating by more than 0.1 A leads to termination - write(6,'(a)') ' Checking for mismatched coordinates' + write(6,'(a)') ' Checking for mismatched coordinates.' nadj=0 do i=1,3*nmixed @@ -363,7 +364,7 @@ frcmask(i),' differs from partner coordinate ', & frcmask_partner(i),' !' call sander_bomb('sc_check_and_adjust', & - 'Atom coordinate disagreement','Check input files') + 'Atom coordinate disagreement','Check input files.') else nadj = nadj + 1 if (isProcessV1) then @@ -376,9 +377,9 @@ ' differs from partner coordinate ', & frcmask_partner(i),' !' if (isProcessV1) then - write (6,'(a)') ' Deviation is small, using partner coordinate' + write (6,'(a)') ' Deviation is small, using partner coordinate.' else - write (6,'(a)') ' Deviation is small, changing partner coordinate' + write (6,'(a)') ' Deviation is small, changing partner coordinate.' end if else write (6,'(a)') ' ... making more adjustments ...' @@ -390,13 +391,123 @@ end if end do if (nadj>9) then - write (6,'(a,i5,a)') ' A total of ',nadj,' small coordinate adjustments were made, check results carefully' + write (6,'(a,i5,a)') ' A total of ',nadj,' small coordinate adjustments were made, check results carefully.' end if end subroutine sc_check_and_adjust_crd !=================================================================================================== + subroutine sc_check_perturbed_molecules(nummols, molsiz) + + integer nummols,molsiz(*) + + integer nummols_partner + integer i, iatom, num, imol, temp + + ! Check for every molecule if it is *partially* softcore + ! on either this or the partner side + + ! First communicate the number of molecules + + !write (6,*) 'Debugging info for pscale:' + + call mpi_sendrecv( nummols, 1, MPI_INTEGER, partner, 5, & + nummols_partner, 1, MPI_INTEGER, partner, 5, & + commmaster, ist, ierr ) + + ! Prepare the molecule type array + allocate (molecule_type(nummols),stat=ier_alloc) + if (ier_alloc /= 0) call sander_bomb('sc_check_perturbed_molecules[softcore.f]','cant allocate molecule_type','') + + allocate (molecule_type_partner(nummols_partner),stat=ier_alloc) + if (ier_alloc /= 0) call sander_bomb('sc_check_perturbed_molecules[softcore.f]','cant allocate molecule_type_partner','') + + !write (6,*) nummols, 'Molecules on this side, ', nummols_partner, ' on the partner side' + + ! check which molecules are partially softcore + i=0 + do imol = 1, nummols + temp=0 + num = molsiz(imol) + do iatom = 1, num + i = i + 1 + temp = temp + nsc(i) + end do + if (temp == 0) then + ! no atoms in this molecule are softcore + ! its C.O.M. needs not be communicated later + ! unless the partner molecule is partially softcore + molecule_type(imol)=0 + else + if (temp == num) then + ! all atoms in this molecule are softcore + ! its C.O.M. needs not be communicated later + molecule_type(imol) = 2 + else + ! some atoms in this molecule are softcore + ! its C.O.M. need to be communicated later + molecule_type(imol) = 1 + end if + end if + end do + + ! exchange the molecule type arrays + + call mpi_sendrecv( molecule_type, nummols, MPI_INTEGER, partner, 5, & + molecule_type_partner, nummols_partner, MPI_INTEGER, partner, 5, & + commmaster, ist, ierr ) + + ! now go through the arrays and check which non-soft core + ! molecule on this side has a partially soft core molecule + ! on the partner side + + i=0 + do imol = 1, nummols + if (molecule_type(imol) == 2) then + ! this molecule is completely softcore on this side + ! nothing corresponds to it on the partner -> do nothing + else + i=i+1 + if (molecule_type_partner(i) == 2) then + ! skip all complete softcore partner molecules + do + i = i + 1 + if (molecule_type_partner(i) /= 2) then + exit + end if + end do + end if + if (molecule_type(imol) == 0 .and. molecule_type_partner(i) == 1) then + ! This molecule has no softcore atoms but its partner molecule has + ! therefore prepare for sending its C.O.M. later + molecule_type(imol) = 1 + write (6,'(a,i5,a)') ' Molecule ',imol,' is nonsoftcore, but its partner is partially softcore, therefore its C.O.M. will be exchanged.' + end if + end if + end do + + !write (6,'(a)') 'Final molecule types:' + + imol=0 + do i = 1, nummols + if (molecule_type(i) == 2) then + write (6,'(a,i5,a)') ' Molecule ',i,' is completely softcore and skipped for C.O.M..' + end if + if (molecule_type(i) == 1) then + write (6,'(a,i5,a)') ' Molecule ',i,' is partially softcore on this side or the corresponding partner molecule is.' + end if + if (molecule_type(i) == 0) then + imol = imol + 1 + end if + end do + !write (6, '(i5,a)') imol,'Molecules are nonsoftcore on both sides' + + return + + end subroutine sc_check_perturbed_molecules +!=================================================================================================== + subroutine sc_pscale(natom,x,amass,nummols,molsiz,oldrecip,ucell) ! This subroutine is copied from ew_pscale, but includes master-to-master ! communication to get average center of masses for perturbed molecules @@ -442,10 +553,7 @@ ymol = ymol / massmol zmol = zmol / massmol - if (sc_temp == 0 .or. sc_temp == num) then - ! none or all atoms in this molecule are softcore - ! C.O.M. calculated above is correct, do nothing - else + if (molecule_type(imol) == 1) then ! calculate the average C.O.M. of the V0 and V1 versions of the molecule call mpi_sendrecv( xmol, 1, MPI_DOUBLE_PRECISION, partner, 5, & xmol_partner, 1, MPI_DOUBLE_PRECISION, partner, 5, & --- src/sander/depend 2008-11-10 15:08:32.000000000 -0800 +++ src/sander/depend 2008-11-10 15:08:36.000000000 -0800 @@ -799,8 +799,10 @@ evb_umb.o: \ dprec.h\ + constants.o\ evb_vars.o\ - evb_pimd_init.o + evb_pimd_init.o\ + md.h evb_umb.o: evb_umb.f @@ -809,8 +811,10 @@ evb_umb.LES.o: \ dprec.h\ + constants.o\ evb_vars.o\ - evb_pimd_init.LES.o + evb_pimd_init.LES.o\ + md.h evb_umb.LES.o: evb_umb.f $(FPP) -DLES evb_umb.f > _evb_umb.f @@ -819,6 +823,7 @@ evb_umb_primitive.o: \ assert.h\ dprec.h\ + constants.o\ evb_vars.o\ pimd_vars.o\ evb_pimd_init.o\ @@ -834,6 +839,7 @@ evb_umb_primitive.LES.o: \ assert.h\ dprec.h\ + constants.o\ evb_vars.o\ pimd_vars.o\ evb_pimd_init.LES.o\ @@ -3070,6 +3076,7 @@ copyright.h\ dprec.h\ def_time.h\ + assert.h\ qmmm_module.o\ constants.o @@ -3640,10 +3647,12 @@ evb_mathf.o schlegel_diis.o: \ + assert.h\ dprec.h\ evb_vars.o schlegel_full.o: \ + assert.h\ dprec.h\ evb_vars.o @@ -3653,6 +3662,7 @@ evb_mathf.o schlegel_gmres.o: \ + assert.h\ dprec.h\ evb_vars.o\ files.h\ --- src/sander/sander.f 2008-11-10 14:45:09.000000000 -0800 +++ src/sander/sander.f 2008-11-10 15:27:46.000000000 -0800 @@ -55,7 +55,7 @@ #ifdef MPI /* SOFT CORE */ use softcore, only: setup_sc, cleanup_sc, ifsc, extra_atoms, sc_sync_x, & - summarize_ti_changes + summarize_ti_changes, sc_check_perturbed_molecules #endif #if defined(MPI) @@ -734,6 +734,10 @@ end if call setup_sc(natom, nres, ih(m04), ih(m06), & ix(i02), ih(m02), x(lcrd), ntypes, clambda, nstlim) + if (ntp > 0 .and. master) then + ! check which molecules are perturbed in NPT runs + call sc_check_perturbed_molecules(nspm, ix(i70)) + end if ! -- ti decomp if (idecomp > 0) then if (sanderrank == 0) call build_dec_mask(natom) --- test/softcore/complex/out.0.save 2008-11-10 15:36:04.000000000 -0800 +++ test/softcore/complex/out.0.save 2008-11-10 15:36:12.000000000 -0800 @@ -3,7 +3,7 @@ Amber 10 SANDER 2008 ------------------------------------------------------- -| Run on 12/21/2007 at 17:35:26 +| Run on 11/10/2008 at 15:32:27 [-O]verwriting output File Assignments: @@ -35,13 +35,13 @@ icfe=1, clambda = 0.6, ifsc=1, scmask=':BNZ@H6', crgmask=':BNZ@H6', - / + / -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- -| Flags: MPI +| Flags: MPI USE_MPI_IN_PLACE getting new box info from bottom of inpcrd | INFO: Old style inpcrd file read @@ -148,7 +148,8 @@ Softcore Mask :BNZ@H6; matches 1 atoms this run corresponds to V0, its softcore atoms interact fully for lambda=0 this process: 29881 atoms, partner process: 29882 atoms - Checking for mismatched coordinates + Checking for mismatched coordinates. + Molecule 2 is partially softcore on this side or the corresponding partner molecule is. Checking for SHAKE constraints on bonds crossing into the SC region Removing shake constraints from C6 BNZ 163 -- H6 BNZ 163 @@ -421,42 +422,43 @@ 5. TIMINGS -------------------------------------------------------------------------------- -| Read coords time 0.07 ( 0.18% of Total) -| Build the list 3.70 (97.64% of List ) -| Other 0.09 ( 2.36% of List ) -| List time 3.79 ( 9.87% of Nonbo) -| Short_ene time 27.00 (99.06% of Direc) -| Other 0.26 ( 0.94% of Direc) -| Direct Ewald time 27.26 (78.77% of Ewald) -| Adjust Ewald time 0.20 ( 0.59% of Ewald) -| Fill Bspline coeffs 0.46 ( 6.46% of Recip) -| Fill charge grid 1.44 (20.36% of Recip) -| Scalar sum 0.88 (12.38% of Recip) -| Grad sum 1.61 (22.71% of Recip) +| Read coords time 0.04 ( 0.17% of Total) +| Build the list 2.49 (98.35% of List ) +| Other 0.04 ( 1.65% of List ) +| List time 2.53 (11.38% of Nonbo) +| Short_ene time 15.42 (98.69% of Direc) +| Other 0.20 ( 1.31% of Direc) +| Direct Ewald time 15.63 (79.25% of Ewald) +| Adjust Ewald time 0.15 ( 0.75% of Ewald) +| Fill Bspline coeffs 0.29 ( 7.48% of Recip) +| Fill charge grid 0.57 (14.61% of Recip) +| Scalar sum 0.70 (18.04% of Recip) +| Grad sum 0.88 (22.53% of Recip) | FFT back comm time 0.00 ( 0.01% of FFT t) -| Other 2.70 (100.0% of FFT t) -| FFT time 2.70 (38.08% of Recip) +| Other 1.45 (100.0% of FFT t) +| FFT time 1.45 (37.33% of Recip) | Other 0.00 ( 0.01% of Recip) -| Recip Ewald time 7.09 (20.48% of Ewald) -| Force Adjust 0.04 ( 0.11% of Ewald) -| Virial junk 0.02 ( 0.05% of Ewald) -| Ewald time 34.60 (90.13% of Nonbo) -| Nonbond force 38.40 (99.24% of Force) -| Bond/Angle/Dihedral 0.26 ( 0.67% of Force) -| Other 0.03 ( 0.09% of Force) -| Force time 38.69 (95.95% of Runmd) -| Shake time 0.23 ( 0.58% of Runmd) -| Verlet update time 1.11 ( 2.75% of Runmd) -| Ekcmr time 0.06 ( 0.16% of Runmd) +| Recip Ewald time 3.89 (19.72% of Ewald) +| Force Adjust 0.01 ( 0.04% of Ewald) +| Virial junk 0.02 ( 0.11% of Ewald) +| Other 0.02 ( 0.12% of Ewald) +| Ewald time 19.72 (88.62% of Nonbo) +| Nonbond force 22.25 (98.74% of Force) +| Bond/Angle/Dihedral 0.27 ( 1.19% of Force) +| Other 0.02 ( 0.07% of Force) +| Force time 22.54 (89.09% of Runmd) +| Shake time 0.12 ( 0.46% of Runmd) +| Verlet update time 1.21 ( 4.80% of Runmd) +| Ekcmr time 0.02 ( 0.09% of Runmd) | CRD distribute time 0.00 ( 0.01% of Runmd) -| Other 0.22 ( 0.55% of Runmd) -| Runmd Time 40.33 (98.54% of Total) -| Other 0.52 ( 1.28% of Total) -| Total time 40.92 (100.0% of ALL ) +| Other 1.40 ( 5.55% of Runmd) +| Runmd Time 25.30 (97.70% of Total) +| Other 0.55 ( 2.12% of Total) +| Total time 25.89 (100.0% of ALL ) | Highest rstack allocated: 1551741 | Highest istack allocated: 29881 -| Job began at 17:35:26.756 on 12/21/2007 -| Setup done at 17:35:27.354 on 12/21/2007 -| Run done at 17:36:07.680 on 12/21/2007 +| Job began at 15:32:27.938 on 11/10/2008 +| Setup done at 15:32:28.532 on 11/10/2008 +| Run done at 15:32:53.829 on 11/10/2008 | wallclock() was called 2772 times --- test/softcore/complex_rst/out.0.save 2008-11-10 15:37:09.000000000 -0800 +++ test/softcore/complex_rst/out.0.save 2008-11-10 15:37:21.000000000 -0800 @@ -3,7 +3,7 @@ Amber 10 SANDER 2008 ------------------------------------------------------- -| Run on 12/21/2007 at 17:45:19 +| Run on 11/10/2008 at 15:33:17 [-O]verwriting output File Assignments: @@ -37,17 +37,17 @@ ntp = 1, pres0 = 1.0, taup = 2.0, nmropt=1, dvdl_norest=1, - / + / &wt TYPE="END", - / + / DISANG=disang -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- -| Flags: MPI +| Flags: MPI USE_MPI_IN_PLACE getting new box info from bottom of inpcrd | INFO: Old style inpcrd file read @@ -199,7 +199,8 @@ Softcore Mask :BNZ; matches 12 atoms this run corresponds to V0, its softcore atoms interact fully for lambda=0 this process: 26836 atoms, partner process: 26824 atoms - Checking for mismatched coordinates + Checking for mismatched coordinates. + Molecule 2 is completely softcore and skipped for C.O.M.. Checking for SHAKE constraints on bonds crossing into the SC region Sum of charges from parm topology file = -0.00000019 @@ -493,7 +494,7 @@ EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = -0.7352 EAMBER (non-restraint) = 6.2680 DV/DL = 4.7976 - Ewald error estimate: 0.3377E-15 + Ewald error estimate: -0.8586E-15 ------------------------------------------------------------------------------ @@ -520,42 +521,43 @@ 5. TIMINGS -------------------------------------------------------------------------------- -| Read coords time 0.07 ( 0.17% of Total) -| Build the list 4.16 (98.11% of List ) -| Other 0.08 ( 1.89% of List ) -| List time 4.24 (11.29% of Nonbo) -| Short_ene time 24.69 (99.06% of Direc) -| Other 0.23 ( 0.94% of Direc) -| Direct Ewald time 24.92 (74.74% of Ewald) -| Adjust Ewald time 0.19 ( 0.57% of Ewald) -| Fill Bspline coeffs 0.41 ( 5.05% of Recip) -| Fill charge grid 1.54 (18.82% of Recip) -| Scalar sum 1.70 (20.85% of Recip) -| Grad sum 1.62 (19.75% of Recip) -| FFT back comm time 0.00 ( 0.02% of FFT t) -| Other 2.90 (100.0% of FFT t) -| FFT time 2.91 (35.52% of Recip) +| Read coords time 0.04 ( 0.16% of Total) +| Build the list 2.90 (98.88% of List ) +| Other 0.03 ( 1.12% of List ) +| List time 2.93 (12.91% of Nonbo) +| Short_ene time 14.74 (98.66% of Direc) +| Other 0.20 ( 1.34% of Direc) +| Direct Ewald time 14.94 (75.59% of Ewald) +| Adjust Ewald time 0.13 ( 0.67% of Ewald) +| Fill Bspline coeffs 0.22 ( 4.81% of Recip) +| Fill charge grid 0.69 (14.78% of Recip) +| Scalar sum 1.11 (23.94% of Recip) +| Grad sum 0.88 (18.91% of Recip) +| FFT back comm time 0.00 ( 0.01% of FFT t) +| Other 1.74 (100.0% of FFT t) +| FFT time 1.74 (37.56% of Recip) | Other 0.00 ( 0.01% of Recip) -| Recip Ewald time 8.18 (24.53% of Ewald) -| Force Adjust 0.04 ( 0.11% of Ewald) -| Virial junk 0.02 ( 0.05% of Ewald) -| Ewald time 33.34 (88.71% of Nonbo) -| Nonbond force 37.59 (99.24% of Force) -| Bond/Angle/Dihedral 0.26 ( 0.68% of Force) -| Other 0.03 ( 0.09% of Force) -| Force time 37.88 (96.40% of Runmd) -| Shake time 0.19 ( 0.48% of Runmd) -| Verlet update time 0.99 ( 2.51% of Runmd) -| Ekcmr time 0.05 ( 0.12% of Runmd) +| Recip Ewald time 4.65 (23.51% of Ewald) +| Force Adjust 0.01 ( 0.03% of Ewald) +| Virial junk 0.02 ( 0.10% of Ewald) +| Other 0.02 ( 0.10% of Ewald) +| Ewald time 19.76 (87.09% of Nonbo) +| Nonbond force 22.69 (99.27% of Force) +| Bond/Angle/Dihedral 0.15 ( 0.67% of Force) +| Other 0.01 ( 0.05% of Force) +| Force time 22.86 (92.31% of Runmd) +| Shake time 0.10 ( 0.39% of Runmd) +| Verlet update time 0.60 ( 2.42% of Runmd) +| Ekcmr time 0.02 ( 0.06% of Runmd) | CRD distribute time 0.00 ( 0.01% of Runmd) -| Other 0.19 ( 0.48% of Runmd) -| Runmd Time 39.29 (98.81% of Total) -| Other 0.40 ( 1.02% of Total) -| Total time 39.76 (100.0% of ALL ) +| Other 1.19 ( 4.80% of Runmd) +| Runmd Time 24.76 (98.49% of Total) +| Other 0.34 ( 1.35% of Total) +| Total time 25.14 (100.0% of ALL ) | Highest rstack allocated: 1523862 | Highest istack allocated: 26836 -| Job began at 17:45:19.728 on 12/21/2007 -| Setup done at 17:45:20.201 on 12/21/2007 -| Run done at 17:45:59.491 on 12/21/2007 +| Job began at 15:33:17.598 on 11/10/2008 +| Setup done at 15:33:17.977 on 11/10/2008 +| Run done at 15:33:42.737 on 11/10/2008 | wallclock() was called 2772 times --- test/softcore/complex_rst/out.1.save 2008-11-10 15:37:41.000000000 -0800 +++ test/softcore/complex_rst/out.1.save 2008-11-10 15:37:47.000000000 -0800 @@ -3,7 +3,7 @@ Amber 10 SANDER 2008 ------------------------------------------------------- -| Run on 12/21/2007 at 17:45:19 +| Run on 11/10/2008 at 15:33:17 [-O]verwriting output File Assignments: @@ -36,13 +36,13 @@ temp0 = 300, ntt = 3, gamma_ln = 5, ntp = 1, pres0 = 1.0, taup = 2.0, dvdl_norest=1, - / + / -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- -| Flags: MPI +| Flags: MPI USE_MPI_IN_PLACE getting new box info from bottom of inpcrd | INFO: Old style inpcrd file read @@ -146,7 +146,7 @@ Softcore Mask matches 0 atoms this run corresponds to V1, its softcore atoms interact fully for lambda=1 this process: 26824 atoms, partner process: 26836 atoms - Checking for mismatched coordinates + Checking for mismatched coordinates. Checking for SHAKE constraints on bonds crossing into the SC region Sum of charges from parm topology file = -0.00000019 @@ -345,7 +345,7 @@ EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT = -0.7352 EAMBER (non-restraint) = 6.2680 DV/DL = 4.7976 - Ewald error estimate: 0.3377E-15 + Ewald error estimate: -0.8586E-15 ------------------------------------------------------------------------------ TI atoms summary @@ -357,42 +357,43 @@ 5. TIMINGS -------------------------------------------------------------------------------- -| Read coords time 0.07 ( 0.17% of Total) -| Build the list 4.12 (98.09% of List ) -| Other 0.08 ( 1.91% of List ) -| List time 4.20 (11.21% of Nonbo) -| Short_ene time 24.64 (99.06% of Direc) -| Other 0.23 ( 0.94% of Direc) -| Direct Ewald time 24.87 (74.73% of Ewald) -| Adjust Ewald time 0.19 ( 0.57% of Ewald) -| Fill Bspline coeffs 0.40 ( 4.87% of Recip) -| Fill charge grid 1.55 (19.02% of Recip) -| Scalar sum 1.70 (20.86% of Recip) -| Grad sum 1.61 (19.75% of Recip) +| Read coords time 0.04 ( 0.16% of Total) +| Build the list 2.82 (98.83% of List ) +| Other 0.03 ( 1.17% of List ) +| List time 2.86 (12.91% of Nonbo) +| Short_ene time 14.38 (98.79% of Direc) +| Other 0.18 ( 1.21% of Direc) +| Direct Ewald time 14.56 (75.55% of Ewald) +| Adjust Ewald time 0.14 ( 0.70% of Ewald) +| Fill Bspline coeffs 0.27 ( 5.92% of Recip) +| Fill charge grid 0.63 (13.98% of Recip) +| Scalar sum 1.12 (24.92% of Recip) +| Grad sum 0.87 (19.34% of Recip) | FFT back comm time 0.00 ( 0.01% of FFT t) -| Other 2.90 (100.0% of FFT t) -| FFT time 2.90 (35.49% of Recip) +| Other 1.61 (100.0% of FFT t) +| FFT time 1.61 (35.83% of Recip) | Other 0.00 ( 0.01% of Recip) -| Recip Ewald time 8.17 (24.54% of Ewald) -| Force Adjust 0.04 ( 0.11% of Ewald) -| Virial junk 0.02 ( 0.05% of Ewald) -| Ewald time 33.28 (88.78% of Nonbo) -| Nonbond force 37.49 (99.24% of Force) -| Bond/Angle/Dihedral 0.25 ( 0.67% of Force) -| Other 0.03 ( 0.08% of Force) -| Force time 37.77 (96.14% of Runmd) -| Shake time 0.18 ( 0.46% of Runmd) -| Verlet update time 0.99 ( 2.51% of Runmd) -| Ekcmr time 0.05 ( 0.13% of Runmd) -| CRD distribute time 0.01 ( 0.02% of Runmd) -| Other 0.29 ( 0.74% of Runmd) -| Runmd Time 39.29 (98.81% of Total) -| Other 0.41 ( 1.02% of Total) -| Total time 39.76 (100.0% of ALL ) +| Recip Ewald time 4.50 (23.36% of Ewald) +| Force Adjust 0.01 ( 0.03% of Ewald) +| Virial junk 0.02 ( 0.10% of Ewald) +| Other 0.05 ( 0.25% of Ewald) +| Ewald time 19.27 (87.09% of Nonbo) +| Nonbond force 22.13 (99.24% of Force) +| Bond/Angle/Dihedral 0.16 ( 0.72% of Force) +| Other 0.01 ( 0.04% of Force) +| Force time 22.30 (89.70% of Runmd) +| Shake time 0.10 ( 0.41% of Runmd) +| Verlet update time 0.62 ( 2.48% of Runmd) +| Ekcmr time 0.01 ( 0.06% of Runmd) +| CRD distribute time 0.01 ( 0.06% of Runmd) +| Other 1.81 ( 7.29% of Runmd) +| Runmd Time 24.86 (98.87% of Total) +| Other 0.24 ( 0.96% of Total) +| Total time 25.14 (100.0% of ALL ) | Highest rstack allocated: 1523538 | Highest istack allocated: 26824 -| Job began at 17:45:19.728 on 12/21/2007 -| Setup done at 17:45:20.202 on 12/21/2007 -| Run done at 17:45:59.489 on 12/21/2007 +| Job began at 15:33:17.598 on 11/10/2008 +| Setup done at 15:33:17.882 on 11/10/2008 +| Run done at 15:33:42.737 on 11/10/2008 | wallclock() was called 2772 times --- test/softcore/dynlmb/out.0.save 2008-11-10 15:38:21.000000000 -0800 +++ test/softcore/dynlmb/out.0.save 2008-11-10 15:38:28.000000000 -0800 @@ -3,7 +3,7 @@ Amber 10 SANDER 2008 ------------------------------------------------------- -| Run on 12/21/2007 at 17:36:24 +| Run on 11/10/2008 at 15:33:11 [-O]verwriting output File Assignments: @@ -36,13 +36,13 @@ icfe=1, clambda = 0.10000, ifsc=1, scmask=':1', logdvdl=1, dynlmb = 0.1, - / + / -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- -| Flags: MPI +| Flags: MPI USE_MPI_IN_PLACE getting new box info from bottom of inpcrd | INFO: Old style inpcrd file read @@ -146,7 +146,8 @@ Softcore Mask :1; matches 15 atoms this run corresponds to V0, its softcore atoms interact fully for lambda=0 this process: 2715 atoms, partner process: 2700 atoms - Checking for mismatched coordinates + Checking for mismatched coordinates. + Molecule 1 is completely softcore and skipped for C.O.M.. Checking for SHAKE constraints on bonds crossing into the SC region Sum of charges from parm topology file = 0.00000000 @@ -1042,45 +1043,44 @@ 5. TIMINGS -------------------------------------------------------------------------------- -| Read coords time 0.01 ( 0.12% of Total) -| Build the list 0.44 (94.98% of List ) -| Other 0.02 ( 5.02% of List ) -| List time 0.46 ( 8.69% of Nonbo) -| Short_ene time 4.16 (99.17% of Direc) -| Other 0.03 ( 0.83% of Direc) -| Direct Ewald time 4.20 (86.32% of Ewald) -| Adjust Ewald time 0.02 ( 0.51% of Ewald) +| Read coords time 0.00 ( 0.10% of Total) +| Build the list 0.31 (95.19% of List ) +| Other 0.02 ( 4.81% of List ) +| List time 0.32 ( 9.71% of Nonbo) +| Short_ene time 2.33 (98.81% of Direc) +| Other 0.03 ( 1.19% of Direc) +| Direct Ewald time 2.36 (78.67% of Ewald) +| Adjust Ewald time 0.02 ( 0.56% of Ewald) | Self Ewald time 0.00 ( 0.01% of Ewald) -| Fill Bspline coeffs 0.04 ( 7.08% of Recip) -| Fill charge grid 0.10 (15.74% of Recip) -| Scalar sum 0.12 (18.80% of Recip) -| Grad sum 0.15 (23.96% of Recip) -| FFT back comm time 0.00 ( 0.09% of FFT t) -| Other 0.22 (100.0% of FFT t) -| FFT time 0.22 (34.33% of Recip) -| Other 0.00 ( 0.09% of Recip) -| Recip Ewald time 0.63 (13.03% of Ewald) -| Force Adjust 0.00 ( 0.04% of Ewald) -| Virial junk 0.00 ( 0.06% of Ewald) +| Fill Bspline coeffs 0.05 ( 7.56% of Recip) +| Fill charge grid 0.07 (11.52% of Recip) +| Scalar sum 0.23 (37.96% of Recip) +| Grad sum 0.11 (17.65% of Recip) +| FFT back comm time 0.00 ( 0.04% of FFT t) +| Other 0.16 (100.0% of FFT t) +| FFT time 0.16 (25.22% of Recip) +| Other 0.00 ( 0.08% of Recip) +| Recip Ewald time 0.62 (20.56% of Ewald) +| Force Adjust 0.00 ( 0.05% of Ewald) +| Virial junk 0.00 ( 0.12% of Ewald) | Other 0.00 ( 0.02% of Ewald) -| Ewald time 4.86 (91.30% of Nonbo) -| Other 0.00 ( 0.01% of Nonbo) -| Nonbond force 5.32 (99.71% of Force) -| Bond/Angle/Dihedral 0.01 ( 0.26% of Force) -| Other 0.00 ( 0.03% of Force) -| Force time 5.34 (95.22% of Runmd) -| Shake time 0.03 ( 0.50% of Runmd) -| Verlet update time 0.21 ( 3.77% of Runmd) +| Ewald time 3.00 (90.29% of Nonbo) +| Nonbond force 3.32 (99.64% of Force) +| Bond/Angle/Dihedral 0.01 ( 0.33% of Force) +| Other 0.00 ( 0.04% of Force) +| Force time 3.33 (84.06% of Runmd) +| Shake time 0.02 ( 0.46% of Runmd) +| Verlet update time 0.10 ( 2.49% of Runmd) | Ekcmr time 0.00 ( 0.07% of Runmd) -| CRD distribute time 0.00 ( 0.01% of Runmd) -| Other 0.02 ( 0.43% of Runmd) -| Runmd Time 5.61 (99.17% of Total) -| Other 0.04 ( 0.71% of Total) -| Total time 5.66 (100.0% of ALL ) +| CRD distribute time 0.00 ( 0.04% of Runmd) +| Other 0.51 (12.88% of Runmd) +| Runmd Time 3.96 (99.21% of Total) +| Other 0.03 ( 0.69% of Total) +| Total time 4.00 (100.0% of ALL ) | Highest rstack allocated: 136713 | Highest istack allocated: 2715 -| Job began at 17:36:24.804 on 12/21/2007 -| Setup done at 17:36:24.851 on 12/21/2007 -| Run done at 17:36:30.460 on 12/21/2007 +| Job began at 15:33:11.739 on 11/10/2008 +| Setup done at 15:33:11.770 on 11/10/2008 +| Run done at 15:33:15.735 on 11/10/2008 | wallclock() was called 4978 times --- test/softcore/dynlmb/out.1.save 2008-11-10 15:38:42.000000000 -0800 +++ test/softcore/dynlmb/out.1.save 2008-11-10 15:38:48.000000000 -0800 @@ -3,7 +3,7 @@ Amber 10 SANDER 2008 ------------------------------------------------------- -| Run on 12/21/2007 at 17:36:24 +| Run on 11/10/2008 at 15:33:11 [-O]verwriting output File Assignments: @@ -36,13 +36,13 @@ icfe=1, clambda = 0.10000, ifsc=1, scmask='', logdvdl=1, dynlmb = 0.1, - / + / -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- -| Flags: MPI +| Flags: MPI USE_MPI_IN_PLACE getting new box info from bottom of inpcrd | INFO: Old style inpcrd file read @@ -146,7 +146,7 @@ Softcore Mask matches 0 atoms this run corresponds to V1, its softcore atoms interact fully for lambda=1 this process: 2700 atoms, partner process: 2715 atoms - Checking for mismatched coordinates + Checking for mismatched coordinates. Checking for SHAKE constraints on bonds crossing into the SC region Sum of charges from parm topology file = 0.00000000 @@ -852,45 +852,44 @@ 5. TIMINGS -------------------------------------------------------------------------------- -| Read coords time 0.01 ( 0.12% of Total) -| Build the list 0.43 (94.97% of List ) -| Other 0.02 ( 5.03% of List ) -| List time 0.46 ( 8.71% of Nonbo) -| Short_ene time 4.08 (99.20% of Direc) -| Other 0.03 ( 0.80% of Direc) -| Direct Ewald time 4.11 (86.14% of Ewald) -| Adjust Ewald time 0.02 ( 0.51% of Ewald) +| Read coords time 0.00 ( 0.10% of Total) +| Build the list 0.30 (94.99% of List ) +| Other 0.02 ( 5.01% of List ) +| List time 0.32 ( 9.81% of Nonbo) +| Short_ene time 2.30 (98.79% of Direc) +| Other 0.03 ( 1.21% of Direc) +| Direct Ewald time 2.33 (79.19% of Ewald) +| Adjust Ewald time 0.02 ( 0.56% of Ewald) | Self Ewald time 0.00 ( 0.01% of Ewald) -| Fill Bspline coeffs 0.04 ( 6.78% of Recip) -| Fill charge grid 0.10 (16.17% of Recip) -| Scalar sum 0.12 (18.80% of Recip) -| Grad sum 0.15 (23.83% of Recip) -| FFT back comm time 0.00 ( 0.09% of FFT t) -| Other 0.22 (100.0% of FFT t) -| FFT time 0.22 (34.33% of Recip) -| Other 0.00 ( 0.10% of Recip) -| Recip Ewald time 0.63 (13.23% of Ewald) -| Force Adjust 0.00 ( 0.04% of Ewald) -| Virial junk 0.00 ( 0.06% of Ewald) -| Other 0.00 ( 0.02% of Ewald) -| Ewald time 4.78 (91.28% of Nonbo) -| Other 0.00 ( 0.01% of Nonbo) -| Nonbond force 5.23 (99.76% of Force) -| Bond/Angle/Dihedral 0.01 ( 0.21% of Force) -| Other 0.00 ( 0.03% of Force) -| Force time 5.24 (93.54% of Runmd) -| Shake time 0.03 ( 0.45% of Runmd) -| Verlet update time 0.21 ( 3.69% of Runmd) +| Fill Bspline coeffs 0.04 ( 7.32% of Recip) +| Fill charge grid 0.07 (12.05% of Recip) +| Scalar sum 0.21 (35.94% of Recip) +| Grad sum 0.11 (18.17% of Recip) +| FFT back comm time 0.00 ( 0.05% of FFT t) +| Other 0.16 (100.0% of FFT t) +| FFT time 0.16 (26.44% of Recip) +| Other 0.00 ( 0.09% of Recip) +| Recip Ewald time 0.59 (20.06% of Ewald) +| Force Adjust 0.00 ( 0.05% of Ewald) +| Virial junk 0.00 ( 0.12% of Ewald) +| Other 0.00 ( 0.01% of Ewald) +| Ewald time 2.94 (90.18% of Nonbo) +| Nonbond force 3.26 (99.72% of Force) +| Bond/Angle/Dihedral 0.01 ( 0.24% of Force) +| Other 0.00 ( 0.04% of Force) +| Force time 3.27 (82.47% of Runmd) +| Shake time 0.02 ( 0.41% of Runmd) +| Verlet update time 0.10 ( 2.49% of Runmd) | Ekcmr time 0.00 ( 0.07% of Runmd) -| CRD distribute time 0.00 ( 0.02% of Runmd) -| Other 0.13 ( 2.24% of Runmd) -| Runmd Time 5.61 (99.17% of Total) -| Other 0.04 ( 0.71% of Total) -| Total time 5.65 (100.0% of ALL ) +| CRD distribute time 0.03 ( 0.83% of Runmd) +| Other 0.54 (13.73% of Runmd) +| Runmd Time 3.97 (99.26% of Total) +| Other 0.03 ( 0.64% of Total) +| Total time 4.00 (100.0% of ALL ) | Highest rstack allocated: 136308 | Highest istack allocated: 2700 -| Job began at 17:36:24.804 on 12/21/2007 -| Setup done at 17:36:24.851 on 12/21/2007 -| Run done at 17:36:30.457 on 12/21/2007 +| Job began at 15:33:11.739 on 11/10/2008 +| Setup done at 15:33:11.768 on 11/10/2008 +| Run done at 15:33:15.735 on 11/10/2008 | wallclock() was called 4978 times --- test/softcore/min/out.0.save 2008-11-10 15:39:06.000000000 -0800 +++ test/softcore/min/out.0.save 2008-11-10 15:39:25.000000000 -0800 @@ -3,7 +3,7 @@ Amber 10 SANDER 2008 ------------------------------------------------------- -| Run on 10/20/2007 at 15:10:09 +| Run on 11/10/2008 at 15:32:22 [-O]verwriting output File Assignments: @@ -33,13 +33,13 @@ ntp = 1, pres0 = 1.0, taup = 2.0, icfe=1, clambda = 0.50000, ifsc=1, scmask=':1', - / + / -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- -| Flags: MPI +| Flags: MPI USE_MPI_IN_PLACE getting new box info from bottom of inpcrd | INFO: Old style inpcrd file read @@ -57,13 +57,13 @@ | Memory Use Allocated -| Real 257540 +| Real 254825 | Hollerith 17193 -| Integer 82352 +| Integer 79637 | Max Pairs 1204555 | nblistReal 32580 | nblist Int 112310 -| Total 7799 kbytes +| Total 7767 kbytes | Duplicated 0 dihedrals | Duplicated 0 dihedrals @@ -118,6 +118,9 @@ Ewald Coefficient = 0.30768 Interpolation order = 4 +| MPI Timing options: +| profile_mpi = 0 + -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- @@ -132,7 +135,8 @@ Softcore Mask :1; matches 15 atoms this run corresponds to V0, its softcore atoms interact fully for lambda=0 this process: 2715 atoms, partner process: 2700 atoms - Checking for mismatched coordinates + Checking for mismatched coordinates. + Molecule 1 is completely softcore and skipped for C.O.M.. Checking for SHAKE constraints on bonds crossing into the SC region Sum of charges from parm topology file = 0.00000000 @@ -365,39 +369,40 @@ 5. TIMINGS -------------------------------------------------------------------------------- -| Read coords time 0.01 ( 0.06% of Total) -| Build the list 0.08 (65.71% of List ) -| Other 0.04 (34.29% of List ) -| List time 0.12 ( 1.17% of Nonbo) -| Short_ene time 8.40 (99.26% of Direc) -| Other 0.06 ( 0.74% of Direc) -| Direct Ewald time 8.46 (83.69% of Ewald) -| Adjust Ewald time 0.04 ( 0.37% of Ewald) +| Read coords time 0.00 ( 0.05% of Total) +| Build the list 0.04 (70.10% of List ) +| Other 0.02 (29.90% of List ) +| List time 0.06 ( 1.64% of Nonbo) +| Short_ene time 2.65 (98.85% of Direc) +| Other 0.03 ( 1.15% of Direc) +| Direct Ewald time 2.69 (78.38% of Ewald) +| Adjust Ewald time 0.02 ( 0.54% of Ewald) | Self Ewald time 0.00 ( 0.01% of Ewald) -| Fill Bspline coeffs 0.07 ( 4.47% of Recip) -| Fill charge grid 0.18 (11.05% of Recip) -| Scalar sum 0.21 (12.99% of Recip) -| Grad sum 0.22 (13.98% of Recip) -| FFT back comm time 0.00 ( 0.01% of FFT t) -| Other 0.92 (100.0% of FFT t) -| FFT time 0.92 (57.32% of Recip) -| Other 0.00 ( 0.18% of Recip) -| Recip Ewald time 1.60 (15.85% of Ewald) -| Force Adjust 0.00 ( 0.02% of Ewald) -| Virial junk 0.01 ( 0.06% of Ewald) -| Other 0.00 ( 0.01% of Ewald) -| Ewald time 10.11 (98.82% of Nonbo) -| Nonbond force 10.23 (99.72% of Force) -| Bond/Angle/Dihedral 0.03 ( 0.26% of Force) -| Other 0.00 ( 0.02% of Force) -| Force time 10.26 (100.0% of Runmd) -| Runmd Time 10.26 (74.16% of Total) -| Other 3.57 (25.78% of Total) -| Total time 13.84 (100.0% of ALL ) +| Fill Bspline coeffs 0.05 ( 7.06% of Recip) +| Fill charge grid 0.09 (12.14% of Recip) +| Scalar sum 0.28 (39.56% of Recip) +| Grad sum 0.12 (16.92% of Recip) +| FFT back comm time 0.00 ( 0.05% of FFT t) +| Other 0.17 (100.0% of FFT t) +| FFT time 0.17 (24.24% of Recip) +| Other 0.00 ( 0.08% of Recip) +| Recip Ewald time 0.72 (20.95% of Ewald) +| Force Adjust 0.00 ( 0.03% of Ewald) +| Virial junk 0.00 ( 0.06% of Ewald) +| Other 0.00 ( 0.02% of Ewald) +| Ewald time 3.43 (98.36% of Nonbo) +| Other 0.00 ( 0.01% of Nonbo) +| Nonbond force 3.48 (99.59% of Force) +| Bond/Angle/Dihedral 0.01 ( 0.36% of Force) +| Other 0.00 ( 0.05% of Force) +| Force time 3.50 (100.0% of Runmd) +| Runmd Time 3.50 (81.68% of Total) +| Other 0.78 (18.27% of Total) +| Total time 4.28 (100.0% of ALL ) | Highest rstack allocated: 136713 | Highest istack allocated: 2715 -| Job began at 15:10:09.678 on 10/20/2007 -| Setup done at 15:10:09.790 on 10/20/2007 -| Run done at 15:10:23.514 on 10/20/2007 +| Job began at 15:32:22.409 on 11/10/2008 +| Setup done at 15:32:22.438 on 11/10/2008 +| Run done at 15:32:26.691 on 11/10/2008 | wallclock() was called 4410 times --- test/softcore/min/out.1.save 2008-11-10 15:39:11.000000000 -0800 +++ test/softcore/min/out.1.save 2008-11-10 15:39:19.000000000 -0800 @@ -3,7 +3,7 @@ Amber 10 SANDER 2008 ------------------------------------------------------- -| Run on 10/20/2007 at 15:10:09 +| Run on 11/10/2008 at 15:32:22 [-O]verwriting output File Assignments: @@ -33,13 +33,13 @@ ntp = 1, pres0 = 1.0, taup = 2.0, icfe=1, clambda = 0.50000, ifsc=1, scmask='', - / + / -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- -| Flags: MPI +| Flags: MPI USE_MPI_IN_PLACE getting new box info from bottom of inpcrd | INFO: Old style inpcrd file read @@ -57,13 +57,13 @@ | Memory Use Allocated -| Real 256544 +| Real 253844 | Hollerith 17102 -| Integer 81208 +| Integer 78508 | Max Pairs 1197900 | nblistReal 32400 | nblist Int 111764 -| Total 7757 kbytes +| Total 7725 kbytes | Duplicated 0 dihedrals | Duplicated 0 dihedrals @@ -118,6 +118,9 @@ Ewald Coefficient = 0.30768 Interpolation order = 4 +| MPI Timing options: +| profile_mpi = 0 + -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- @@ -132,7 +135,7 @@ Softcore Mask matches 0 atoms this run corresponds to V1, its softcore atoms interact fully for lambda=1 this process: 2700 atoms, partner process: 2715 atoms - Checking for mismatched coordinates + Checking for mismatched coordinates. Checking for SHAKE constraints on bonds crossing into the SC region Sum of charges from parm topology file = 0.00000000 @@ -278,39 +281,39 @@ 5. TIMINGS -------------------------------------------------------------------------------- -| Read coords time 0.01 ( 0.04% of Total) -| Build the list 0.07 (36.76% of List ) -| Other 0.12 (63.24% of List ) -| List time 0.19 ( 2.30% of Nonbo) -| Short_ene time 6.88 (99.19% of Direc) -| Other 0.06 ( 0.81% of Direc) -| Direct Ewald time 6.94 (88.03% of Ewald) -| Adjust Ewald time 0.03 ( 0.40% of Ewald) +| Read coords time 0.00 ( 0.05% of Total) +| Build the list 0.04 (69.99% of List ) +| Other 0.02 (30.01% of List ) +| List time 0.06 ( 1.62% of Nonbo) +| Short_ene time 2.66 (98.83% of Direc) +| Other 0.03 ( 1.17% of Direc) +| Direct Ewald time 2.69 (78.88% of Ewald) +| Adjust Ewald time 0.02 ( 0.54% of Ewald) | Self Ewald time 0.00 ( 0.01% of Ewald) -| Fill Bspline coeffs 0.06 ( 6.54% of Recip) -| Fill charge grid 0.15 (16.67% of Recip) -| Scalar sum 0.17 (18.99% of Recip) -| Grad sum 0.20 (21.95% of Recip) -| FFT back comm time 0.00 ( 0.03% of FFT t) -| Other 0.32 (100.0% of FFT t) -| FFT time 0.32 (35.67% of Recip) -| Other 0.00 ( 0.17% of Recip) -| Recip Ewald time 0.90 (11.47% of Ewald) -| Force Adjust 0.00 ( 0.02% of Ewald) -| Virial junk 0.01 ( 0.07% of Ewald) -| Other 0.00 ( 0.01% of Ewald) -| Ewald time 7.88 (97.69% of Nonbo) -| Nonbond force 8.06 (99.78% of Force) -| Bond/Angle/Dihedral 0.02 ( 0.20% of Force) -| Other 0.00 ( 0.02% of Force) -| Force time 8.08 (100.0% of Runmd) -| Runmd Time 8.08 (58.43% of Total) -| Other 5.75 (41.53% of Total) -| Total time 13.83 (100.0% of ALL ) +| Fill Bspline coeffs 0.09 (12.90% of Recip) +| Fill charge grid 0.10 (14.45% of Recip) +| Scalar sum 0.21 (29.84% of Recip) +| Grad sum 0.12 (17.50% of Recip) +| FFT back comm time 0.00 ( 0.04% of FFT t) +| Other 0.18 (100.0% of FFT t) +| FFT time 0.18 (25.22% of Recip) +| Other 0.00 ( 0.09% of Recip) +| Recip Ewald time 0.70 (20.46% of Ewald) +| Force Adjust 0.00 ( 0.03% of Ewald) +| Virial junk 0.00 ( 0.06% of Ewald) +| Other 0.00 ( 0.02% of Ewald) +| Ewald time 3.41 (98.38% of Nonbo) +| Nonbond force 3.46 (99.69% of Force) +| Bond/Angle/Dihedral 0.01 ( 0.26% of Force) +| Other 0.00 ( 0.05% of Force) +| Force time 3.47 (100.0% of Runmd) +| Runmd Time 3.47 (81.10% of Total) +| Other 0.81 (18.84% of Total) +| Total time 4.28 (100.0% of ALL ) | Highest rstack allocated: 136308 | Highest istack allocated: 2700 -| Job began at 15:10:09.679 on 10/20/2007 -| Setup done at 15:10:09.790 on 10/20/2007 -| Run done at 15:10:23.513 on 10/20/2007 +| Job began at 15:32:22.409 on 11/10/2008 +| Setup done at 15:32:22.438 on 11/10/2008 +| Run done at 15:32:26.690 on 11/10/2008 | wallclock() was called 4410 times --- test/softcore/short_md/out.0.save 2008-11-10 15:39:59.000000000 -0800 +++ test/softcore/short_md/out.0.save 2008-11-10 15:40:58.000000000 -0800 @@ -3,7 +3,7 @@ Amber 10 SANDER 2008 ------------------------------------------------------- -| Run on 12/21/2007 at 17:36:15 +| Run on 11/10/2008 at 15:33:03 [-O]verwriting output File Assignments: @@ -35,13 +35,13 @@ icfe=1, clambda = 0.50000, ifsc=1, scmask=':1', logdvdl=0, - / + / -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- -| Flags: MPI +| Flags: MPI USE_MPI_IN_PLACE getting new box info from bottom of inpcrd | INFO: Old style inpcrd file read @@ -145,7 +145,8 @@ Softcore Mask :1; matches 15 atoms this run corresponds to V0, its softcore atoms interact fully for lambda=0 this process: 2715 atoms, partner process: 2700 atoms - Checking for mismatched coordinates + Checking for mismatched coordinates. + Molecule 1 is completely softcore and skipped for C.O.M.. Checking for SHAKE constraints on bonds crossing into the SC region Sum of charges from parm topology file = 0.00000000 @@ -431,45 +432,44 @@ 5. TIMINGS -------------------------------------------------------------------------------- -| Read coords time 0.01 ( 0.11% of Total) -| Build the list 0.49 (95.41% of List ) -| Other 0.02 ( 4.59% of List ) -| List time 0.51 ( 8.65% of Nonbo) -| Short_ene time 4.61 (99.21% of Direc) -| Other 0.04 ( 0.79% of Direc) -| Direct Ewald time 4.65 (86.26% of Ewald) -| Adjust Ewald time 0.03 ( 0.51% of Ewald) +| Read coords time 0.00 ( 0.09% of Total) +| Build the list 0.35 (95.55% of List ) +| Other 0.02 ( 4.45% of List ) +| List time 0.36 ( 9.70% of Nonbo) +| Short_ene time 2.62 (98.77% of Direc) +| Other 0.03 ( 1.23% of Direc) +| Direct Ewald time 2.65 (78.64% of Ewald) +| Adjust Ewald time 0.02 ( 0.56% of Ewald) | Self Ewald time 0.00 ( 0.01% of Ewald) -| Fill Bspline coeffs 0.05 ( 7.17% of Recip) -| Fill charge grid 0.11 (15.94% of Recip) -| Scalar sum 0.13 (18.71% of Recip) -| Grad sum 0.17 (23.85% of Recip) -| FFT back comm time 0.00 ( 0.09% of FFT t) -| Other 0.24 (100.0% of FFT t) -| FFT time 0.24 (34.23% of Recip) -| Other 0.00 ( 0.10% of Recip) -| Recip Ewald time 0.71 (13.10% of Ewald) -| Force Adjust 0.00 ( 0.04% of Ewald) -| Virial junk 0.00 ( 0.06% of Ewald) +| Fill Bspline coeffs 0.09 (12.39% of Recip) +| Fill charge grid 0.08 (11.50% of Recip) +| Scalar sum 0.23 (32.71% of Recip) +| Grad sum 0.12 (17.54% of Recip) +| FFT back comm time 0.00 ( 0.04% of FFT t) +| Other 0.18 (100.0% of FFT t) +| FFT time 0.18 (25.77% of Recip) +| Other 0.00 ( 0.08% of Recip) +| Recip Ewald time 0.69 (20.59% of Ewald) +| Force Adjust 0.00 ( 0.05% of Ewald) +| Virial junk 0.00 ( 0.13% of Ewald) | Other 0.00 ( 0.02% of Ewald) -| Ewald time 5.39 (91.34% of Nonbo) -| Other 0.00 ( 0.01% of Nonbo) -| Nonbond force 5.90 (99.71% of Force) -| Bond/Angle/Dihedral 0.02 ( 0.26% of Force) -| Other 0.00 ( 0.03% of Force) -| Force time 5.92 (96.21% of Runmd) -| Shake time 0.03 ( 0.51% of Runmd) -| Verlet update time 0.17 ( 2.77% of Runmd) +| Ewald time 3.37 (90.29% of Nonbo) +| Nonbond force 3.74 (99.63% of Force) +| Bond/Angle/Dihedral 0.01 ( 0.33% of Force) +| Other 0.00 ( 0.04% of Force) +| Force time 3.75 (83.09% of Runmd) +| Shake time 0.02 ( 0.46% of Runmd) +| Verlet update time 0.11 ( 2.43% of Runmd) | Ekcmr time 0.00 ( 0.07% of Runmd) -| CRD distribute time 0.00 ( 0.01% of Runmd) -| Other 0.03 ( 0.43% of Runmd) -| Runmd Time 6.15 (99.18% of Total) -| Other 0.04 ( 0.71% of Total) -| Total time 6.20 (100.0% of ALL ) +| CRD distribute time 0.00 ( 0.02% of Runmd) +| Other 0.63 (13.93% of Runmd) +| Runmd Time 4.51 (99.44% of Total) +| Other 0.02 ( 0.47% of Total) +| Total time 4.54 (100.0% of ALL ) | Highest rstack allocated: 136713 | Highest istack allocated: 2715 -| Job began at 17:36:15.884 on 12/21/2007 -| Setup done at 17:36:15.934 on 12/21/2007 -| Run done at 17:36:22.084 on 12/21/2007 +| Job began at 15:33:03.302 on 11/10/2008 +| Setup done at 15:33:03.328 on 11/10/2008 +| Run done at 15:33:07.840 on 11/10/2008 | wallclock() was called 5530 times --- test/softcore/short_md/out.1.save 2008-11-10 15:40:10.000000000 -0800 +++ test/softcore/short_md/out.1.save 2008-11-10 15:41:03.000000000 -0800 @@ -3,7 +3,7 @@ Amber 10 SANDER 2008 ------------------------------------------------------- -| Run on 12/21/2007 at 17:36:15 +| Run on 11/10/2008 at 15:33:03 [-O]verwriting output File Assignments: @@ -35,13 +35,13 @@ icfe=1, clambda = 0.50000, ifsc=1, scmask='', logdvdl=0, - / + / -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- -| Flags: MPI +| Flags: MPI USE_MPI_IN_PLACE getting new box info from bottom of inpcrd | INFO: Old style inpcrd file read @@ -145,7 +145,7 @@ Softcore Mask matches 0 atoms this run corresponds to V1, its softcore atoms interact fully for lambda=1 this process: 2700 atoms, partner process: 2715 atoms - Checking for mismatched coordinates + Checking for mismatched coordinates. Checking for SHAKE constraints on bonds crossing into the SC region Sum of charges from parm topology file = 0.00000000 @@ -343,45 +343,44 @@ 5. TIMINGS -------------------------------------------------------------------------------- -| Read coords time 0.01 ( 0.11% of Total) -| Build the list 0.48 (95.38% of List ) -| Other 0.02 ( 4.62% of List ) -| List time 0.50 ( 8.67% of Nonbo) -| Short_ene time 4.54 (99.21% of Direc) -| Other 0.04 ( 0.79% of Direc) -| Direct Ewald time 4.57 (86.08% of Ewald) -| Adjust Ewald time 0.03 ( 0.50% of Ewald) +| Read coords time 0.00 ( 0.09% of Total) +| Build the list 0.34 (95.40% of List ) +| Other 0.02 ( 4.60% of List ) +| List time 0.36 ( 9.54% of Nonbo) +| Short_ene time 2.66 (98.81% of Direc) +| Other 0.03 ( 1.19% of Direc) +| Direct Ewald time 2.69 (79.39% of Ewald) +| Adjust Ewald time 0.02 ( 0.54% of Ewald) | Self Ewald time 0.00 ( 0.01% of Ewald) -| Fill Bspline coeffs 0.05 ( 6.83% of Recip) -| Fill charge grid 0.12 (16.43% of Recip) -| Scalar sum 0.13 (18.71% of Recip) -| Grad sum 0.17 (23.77% of Recip) -| FFT back comm time 0.00 ( 0.09% of FFT t) -| Other 0.24 (100.0% of FFT t) -| FFT time 0.24 (34.16% of Recip) -| Other 0.00 ( 0.11% of Recip) -| Recip Ewald time 0.71 (13.30% of Ewald) -| Force Adjust 0.00 ( 0.04% of Ewald) -| Virial junk 0.00 ( 0.06% of Ewald) +| Fill Bspline coeffs 0.08 (11.86% of Recip) +| Fill charge grid 0.08 (12.01% of Recip) +| Scalar sum 0.21 (31.84% of Recip) +| Grad sum 0.12 (17.92% of Recip) +| FFT back comm time 0.00 ( 0.04% of FFT t) +| Other 0.18 (100.0% of FFT t) +| FFT time 0.18 (26.28% of Recip) +| Other 0.00 ( 0.09% of Recip) +| Recip Ewald time 0.67 (19.86% of Ewald) +| Force Adjust 0.00 ( 0.05% of Ewald) +| Virial junk 0.00 ( 0.13% of Ewald) | Other 0.00 ( 0.02% of Ewald) -| Ewald time 5.31 (91.32% of Nonbo) -| Other 0.00 ( 0.01% of Nonbo) -| Nonbond force 5.82 (99.76% of Force) -| Bond/Angle/Dihedral 0.01 ( 0.21% of Force) -| Other 0.00 ( 0.03% of Force) -| Force time 5.83 (94.88% of Runmd) -| Shake time 0.03 ( 0.45% of Runmd) -| Verlet update time 0.17 ( 2.75% of Runmd) +| Ewald time 3.39 (90.45% of Nonbo) +| Nonbond force 3.75 (99.72% of Force) +| Bond/Angle/Dihedral 0.01 ( 0.24% of Force) +| Other 0.00 ( 0.04% of Force) +| Force time 3.76 (83.31% of Runmd) +| Shake time 0.02 ( 0.40% of Runmd) +| Verlet update time 0.17 ( 3.78% of Runmd) | Ekcmr time 0.00 ( 0.07% of Runmd) -| CRD distribute time 0.00 ( 0.02% of Runmd) -| Other 0.11 ( 1.82% of Runmd) -| Runmd Time 6.15 (99.18% of Total) -| Other 0.04 ( 0.71% of Total) -| Total time 6.20 (100.0% of ALL ) +| CRD distribute time 0.00 ( 0.04% of Runmd) +| Other 0.56 (12.39% of Runmd) +| Runmd Time 4.51 (99.37% of Total) +| Other 0.02 ( 0.54% of Total) +| Total time 4.54 (100.0% of ALL ) | Highest rstack allocated: 136308 | Highest istack allocated: 2700 -| Job began at 17:36:15.883 on 12/21/2007 -| Setup done at 17:36:15.934 on 12/21/2007 -| Run done at 17:36:22.083 on 12/21/2007 +| Job began at 15:33:03.299 on 11/10/2008 +| Setup done at 15:33:03.328 on 11/10/2008 +| Run done at 15:33:07.840 on 11/10/2008 | wallclock() was called 5530 times --- test/softcore/short_md/out2.0.save 2008-11-10 15:40:41.000000000 -0800 +++ test/softcore/short_md/out2.0.save 2008-11-10 15:41:12.000000000 -0800 @@ -3,7 +3,7 @@ Amber 10 SANDER 2008 ------------------------------------------------------- -| Run on 12/21/2007 at 17:36:23 +| Run on 11/10/2008 at 15:33:09 [-O]verwriting output File Assignments: @@ -36,13 +36,13 @@ icfe=1, clambda = 0.50000, ifsc=1, scmask=':1', logdvdl=0, - / + / -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- -| Flags: MPI +| Flags: MPI USE_MPI_IN_PLACE getting new box info from bottom of inpcrd | INFO: Old style inpcrd file read @@ -146,7 +146,8 @@ Softcore Mask :1; matches 15 atoms this run corresponds to V0, its softcore atoms interact fully for lambda=0 this process: 2715 atoms, partner process: 2700 atoms - Checking for mismatched coordinates + Checking for mismatched coordinates. + Molecule 1 is completely softcore and skipped for C.O.M.. Checking for SHAKE constraints on bonds crossing into the SC region Sum of charges from parm topology file = 0.00000000 @@ -452,45 +453,44 @@ 5. TIMINGS -------------------------------------------------------------------------------- -| Read coords time 0.00 ( 0.63% of Total) -| Fast Water setup 0.00 ( 0.02% of Total) -| Build the list 0.05 (71.50% of List ) -| Other 0.02 (28.50% of List ) -| List time 0.07 (10.93% of Nonbo) -| Short_ene time 0.51 (99.18% of Direc) -| Other 0.00 ( 0.82% of Direc) -| Direct Ewald time 0.51 (85.75% of Ewald) -| Adjust Ewald time 0.00 ( 0.51% of Ewald) +| Read coords time 0.00 ( 0.29% of Total) +| Fast Water setup 0.00 ( 0.01% of Total) +| Build the list 0.03 (72.52% of List ) +| Other 0.01 (27.48% of List ) +| List time 0.05 ( 8.28% of Nonbo) +| Short_ene time 0.28 (98.89% of Direc) +| Other 0.00 ( 1.11% of Direc) +| Direct Ewald time 0.29 (55.51% of Ewald) +| Adjust Ewald time 0.00 ( 0.39% of Ewald) | Self Ewald time 0.00 ( 0.01% of Ewald) -| Fill Bspline coeffs 0.01 ( 7.61% of Recip) -| Fill charge grid 0.01 (14.98% of Recip) -| Scalar sum 0.01 (17.91% of Recip) -| Grad sum 0.02 (22.81% of Recip) -| FFT back comm time 0.00 ( 0.09% of FFT t) -| Other 0.03 (100.0% of FFT t) -| FFT time 0.03 (36.56% of Recip) -| Other 0.00 ( 0.13% of Recip) -| Recip Ewald time 0.08 (13.60% of Ewald) +| Fill Bspline coeffs 0.01 ( 3.28% of Recip) +| Fill charge grid 0.01 ( 3.78% of Recip) +| Scalar sum 0.17 (76.75% of Recip) +| Grad sum 0.01 ( 5.69% of Recip) +| FFT back comm time 0.00 ( 0.03% of FFT t) +| Other 0.02 (100.0% of FFT t) +| FFT time 0.02 (10.47% of Recip) +| Other 0.00 ( 0.02% of Recip) +| Recip Ewald time 0.23 (43.95% of Ewald) | Force Adjust 0.00 ( 0.04% of Ewald) -| Virial junk 0.00 ( 0.06% of Ewald) +| Virial junk 0.00 ( 0.08% of Ewald) | Other 0.00 ( 0.02% of Ewald) -| Ewald time 0.60 (89.05% of Nonbo) -| Other 0.00 ( 0.01% of Nonbo) -| Nonbond force 0.67 (99.70% of Force) -| Bond/Angle/Dihedral 0.00 ( 0.26% of Force) +| Ewald time 0.52 (91.72% of Nonbo) +| Nonbond force 0.56 (99.72% of Force) +| Bond/Angle/Dihedral 0.00 ( 0.24% of Force) | Other 0.00 ( 0.04% of Force) -| Force time 0.67 (94.79% of Runmd) -| Shake time 0.00 ( 0.45% of Runmd) -| Verlet update time 0.03 ( 3.65% of Runmd) -| Ekcmr time 0.00 ( 0.06% of Runmd) -| Other 0.01 ( 1.05% of Runmd) -| Runmd Time 0.71 (94.07% of Total) -| Other 0.04 ( 5.28% of Total) -| Total time 0.76 (100.0% of ALL ) +| Force time 0.57 (61.28% of Runmd) +| Shake time 0.00 ( 0.22% of Runmd) +| Verlet update time 0.01 ( 1.58% of Runmd) +| Ekcmr time 0.00 ( 0.03% of Runmd) +| Other 0.34 (36.87% of Runmd) +| Runmd Time 0.92 (89.47% of Total) +| Other 0.11 (10.24% of Total) +| Total time 1.03 (100.0% of ALL ) | Highest rstack allocated: 136713 | Highest istack allocated: 2715 -| Job began at 17:36:23.060 on 12/21/2007 -| Setup done at 17:36:23.105 on 12/21/2007 -| Run done at 17:36:23.815 on 12/21/2007 +| Job began at 15:33:09.462 on 11/10/2008 +| Setup done at 15:33:09.571 on 11/10/2008 +| Run done at 15:33:10.495 on 11/10/2008 | wallclock() was called 606 times --- test/softcore/short_md/out2.1.save 2008-11-10 15:40:47.000000000 -0800 +++ test/softcore/short_md/out2.1.save 2008-11-10 15:41:18.000000000 -0800 @@ -3,7 +3,7 @@ Amber 10 SANDER 2008 ------------------------------------------------------- -| Run on 12/21/2007 at 17:36:23 +| Run on 11/10/2008 at 15:33:09 [-O]verwriting output File Assignments: @@ -36,13 +36,13 @@ icfe=1, clambda = 0.50000, ifsc=1, scmask='', logdvdl=0, - / + / -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- -| Flags: MPI +| Flags: MPI USE_MPI_IN_PLACE getting new box info from bottom of inpcrd | INFO: Old style inpcrd file read @@ -146,7 +146,7 @@ Softcore Mask matches 0 atoms this run corresponds to V1, its softcore atoms interact fully for lambda=1 this process: 2700 atoms, partner process: 2715 atoms - Checking for mismatched coordinates + Checking for mismatched coordinates. Checking for SHAKE constraints on bonds crossing into the SC region Sum of charges from parm topology file = 0.00000000 @@ -358,45 +358,44 @@ 5. TIMINGS -------------------------------------------------------------------------------- -| Read coords time 0.00 ( 0.62% of Total) -| Fast Water setup 0.00 ( 0.02% of Total) -| Build the list 0.05 (71.22% of List ) -| Other 0.02 (28.78% of List ) -| List time 0.07 (10.99% of Nonbo) -| Short_ene time 0.50 (99.21% of Direc) -| Other 0.00 ( 0.79% of Direc) -| Direct Ewald time 0.50 (85.56% of Ewald) -| Adjust Ewald time 0.00 ( 0.50% of Ewald) +| Read coords time 0.00 ( 0.28% of Total) +| Fast Water setup 0.00 ( 0.01% of Total) +| Build the list 0.03 (72.04% of List ) +| Other 0.01 (27.96% of List ) +| List time 0.05 ( 7.59% of Nonbo) +| Short_ene time 0.28 (98.84% of Direc) +| Other 0.00 ( 1.16% of Direc) +| Direct Ewald time 0.29 (50.43% of Ewald) +| Adjust Ewald time 0.00 ( 0.35% of Ewald) | Self Ewald time 0.00 ( 0.01% of Ewald) -| Fill Bspline coeffs 0.01 ( 7.27% of Recip) -| Fill charge grid 0.01 (15.76% of Recip) -| Scalar sum 0.01 (17.88% of Recip) -| Grad sum 0.02 (22.60% of Recip) -| FFT back comm time 0.00 ( 0.08% of FFT t) -| Other 0.03 (100.0% of FFT t) -| FFT time 0.03 (36.38% of Recip) -| Other 0.00 ( 0.11% of Recip) -| Recip Ewald time 0.08 (13.82% of Ewald) -| Force Adjust 0.00 ( 0.04% of Ewald) -| Virial junk 0.00 ( 0.06% of Ewald) -| Other 0.00 ( 0.02% of Ewald) -| Ewald time 0.59 (89.00% of Nonbo) -| Other 0.00 ( 0.01% of Nonbo) -| Nonbond force 0.66 (99.76% of Force) -| Bond/Angle/Dihedral 0.00 ( 0.20% of Force) +| Fill Bspline coeffs 0.00 ( 1.67% of Recip) +| Fill charge grid 0.04 (13.50% of Recip) +| Scalar sum 0.20 (72.79% of Recip) +| Grad sum 0.01 ( 4.77% of Recip) +| FFT back comm time 0.00 ( 0.03% of FFT t) +| Other 0.02 (100.0% of FFT t) +| FFT time 0.02 ( 7.26% of Recip) +| Other 0.00 ( 0.02% of Recip) +| Recip Ewald time 0.28 (49.09% of Ewald) +| Force Adjust 0.00 ( 0.03% of Ewald) +| Virial junk 0.00 ( 0.08% of Ewald) +| Other 0.00 ( 0.01% of Ewald) +| Ewald time 0.57 (92.41% of Nonbo) +| Nonbond force 0.62 (99.82% of Force) +| Bond/Angle/Dihedral 0.00 ( 0.15% of Force) | Other 0.00 ( 0.04% of Force) -| Force time 0.66 (93.33% of Runmd) -| Shake time 0.00 ( 0.39% of Runmd) -| Verlet update time 0.02 ( 3.48% of Runmd) -| Ekcmr time 0.00 ( 0.07% of Runmd) -| Other 0.02 ( 2.73% of Runmd) -| Runmd Time 0.71 (94.07% of Total) -| Other 0.04 ( 5.29% of Total) -| Total time 0.75 (100.0% of ALL ) +| Force time 0.62 (66.12% of Runmd) +| Shake time 0.00 ( 0.19% of Runmd) +| Verlet update time 0.01 ( 1.49% of Runmd) +| Ekcmr time 0.00 ( 0.03% of Runmd) +| Other 0.30 (32.16% of Runmd) +| Runmd Time 0.94 (89.59% of Total) +| Other 0.11 (10.12% of Total) +| Total time 1.04 (100.0% of ALL ) | Highest rstack allocated: 136308 | Highest istack allocated: 2700 -| Job began at 17:36:23.060 on 12/21/2007 -| Setup done at 17:36:23.105 on 12/21/2007 -| Run done at 17:36:23.815 on 12/21/2007 +| Job began at 15:33:09.462 on 11/10/2008 +| Setup done at 15:33:09.571 on 11/10/2008 +| Run done at 15:33:10.507 on 11/10/2008 | wallclock() was called 606 times --- test/softcore/complex/out.1.save 2008-11-10 15:36:40.000000000 -0800 +++ test/softcore/complex/out.1.save 2008-11-10 15:45:25.000000000 -0800 @@ -3,7 +3,7 @@ Amber 10 SANDER 2008 ------------------------------------------------------- -| Run on 12/21/2007 at 17:35:26 +| Run on 11/10/2008 at 15:32:27 [-O]verwriting output File Assignments: @@ -35,13 +35,13 @@ icfe=1, clambda = 0.6, ifsc=1, scmask=':PHN@H6,O1', crgmask=':PHN@H6,O1', - / + / -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- -| Flags: MPI +| Flags: MPI USE_MPI_IN_PLACE getting new box info from bottom of inpcrd | INFO: Old style inpcrd file read @@ -149,7 +149,8 @@ Softcore Mask :PHN@H6,O1; matches 2 atoms this run corresponds to V1, its softcore atoms interact fully for lambda=1 this process: 29882 atoms, partner process: 29881 atoms - Checking for mismatched coordinates + Checking for mismatched coordinates. + Molecule 2 is partially softcore on this side or the corresponding partner molecule is. Checking for SHAKE constraints on bonds crossing into the SC region Sum of charges from parm topology file = 0.17486081 @@ -422,42 +423,43 @@ 5. TIMINGS -------------------------------------------------------------------------------- -| Read coords time 0.07 ( 0.18% of Total) -| Build the list 3.70 (97.65% of List ) -| Other 0.09 ( 2.35% of List ) -| List time 3.79 ( 9.94% of Nonbo) -| Short_ene time 26.70 (99.04% of Direc) -| Other 0.26 ( 0.96% of Direc) -| Direct Ewald time 26.96 (78.50% of Ewald) -| Adjust Ewald time 0.20 ( 0.59% of Ewald) -| Fill Bspline coeffs 0.46 ( 6.40% of Recip) -| Fill charge grid 1.46 (20.53% of Recip) -| Scalar sum 0.88 (12.34% of Recip) -| Grad sum 1.63 (22.86% of Recip) -| FFT back comm time 0.00 ( 0.02% of FFT t) -| Other 2.70 (100.0% of FFT t) -| FFT time 2.70 (37.85% of Recip) +| Read coords time 0.04 ( 0.17% of Total) +| Build the list 2.54 (98.45% of List ) +| Other 0.04 ( 1.55% of List ) +| List time 2.58 (11.55% of Nonbo) +| Short_ene time 15.39 (98.74% of Direc) +| Other 0.20 ( 1.26% of Direc) +| Direct Ewald time 15.58 (78.79% of Ewald) +| Adjust Ewald time 0.14 ( 0.73% of Ewald) +| Fill Bspline coeffs 0.26 ( 6.50% of Recip) +| Fill charge grid 0.63 (15.66% of Recip) +| Scalar sum 0.73 (18.25% of Recip) +| Grad sum 0.88 (21.90% of Recip) +| FFT back comm time 0.00 ( 0.01% of FFT t) +| Other 1.51 (100.0% of FFT t) +| FFT time 1.51 (37.67% of Recip) | Other 0.00 ( 0.01% of Recip) -| Recip Ewald time 7.12 (20.74% of Ewald) -| Force Adjust 0.04 ( 0.11% of Ewald) -| Virial junk 0.02 ( 0.05% of Ewald) -| Ewald time 34.35 (90.06% of Nonbo) -| Nonbond force 38.14 (99.22% of Force) -| Bond/Angle/Dihedral 0.26 ( 0.68% of Force) -| Other 0.04 ( 0.10% of Force) -| Force time 38.44 (95.32% of Runmd) -| Shake time 0.21 ( 0.52% of Runmd) -| Verlet update time 1.13 ( 2.79% of Runmd) -| Ekcmr time 0.06 ( 0.15% of Runmd) -| CRD distribute time 0.01 ( 0.02% of Runmd) -| Other 0.48 ( 1.20% of Runmd) -| Runmd Time 40.32 (98.54% of Total) -| Other 0.53 ( 1.28% of Total) -| Total time 40.92 (100.0% of ALL ) +| Recip Ewald time 4.00 (20.23% of Ewald) +| Force Adjust 0.01 ( 0.03% of Ewald) +| Virial junk 0.02 ( 0.11% of Ewald) +| Other 0.02 ( 0.10% of Ewald) +| Ewald time 19.78 (88.44% of Nonbo) +| Nonbond force 22.37 (99.24% of Force) +| Bond/Angle/Dihedral 0.15 ( 0.68% of Force) +| Other 0.02 ( 0.08% of Force) +| Force time 22.54 (89.06% of Runmd) +| Shake time 0.24 ( 0.96% of Runmd) +| Verlet update time 1.11 ( 4.41% of Runmd) +| Ekcmr time 0.02 ( 0.09% of Runmd) +| CRD distribute time 0.01 ( 0.03% of Runmd) +| Other 1.38 ( 5.45% of Runmd) +| Runmd Time 25.30 (97.70% of Total) +| Other 0.55 ( 2.12% of Total) +| Total time 25.90 (100.0% of ALL ) | Highest rstack allocated: 1551768 | Highest istack allocated: 29882 -| Job began at 17:35:26.756 on 12/21/2007 -| Setup done at 17:35:27.355 on 12/21/2007 -| Run done at 17:36:07.680 on 12/21/2007 +| Job began at 15:32:27.938 on 11/10/2008 +| Setup done at 15:32:28.533 on 11/10/2008 +| Run done at 15:32:53.837 on 11/10/2008 | wallclock() was called 2772 times ------------------------------------------------------------------------------ Temporary Workarounds: None ********>bugfix.12: Author: Ross Walker Date: 12/05/2008 Programs: sander Description: Update to bugfix.11. Some compiler versions cannot handle line lengths over 132 characters and may fail to compile the updated softcore.f. This bugfix CANNOT be applied unless bugfix.11 has already been applied. Apply the following patch from $AMBERHOME: patch -p0 -N ------------------------------------------------------------------------------ --- src/sander/softcore.f 2008-12-05 15:36:59.000000000 -0800 +++ src/sander/softcore.f 2008-12-05 15:37:28.000000000 -0800 @@ -482,7 +482,8 @@ ! This molecule has no softcore atoms but its partner molecule has ! therefore prepare for sending its C.O.M. later molecule_type(imol) = 1 - write (6,'(a,i5,a)') ' Molecule ',imol,' is nonsoftcore, but its partner is partially softcore, therefore its C.O.M. will be exchanged.' + write (6,'(a,i5,a)') ' Molecule ',imol, & + ' is nonsoftcore, but its partner is partially softcore, therefore its C.O.M. will be exchanged.' end if end if end do ------------------------------------------------------------------------------ Temporary Workarounds: None ********>bugfix.13: Author: Dave CAse Date: 1/29/2009 Programs: sander Description: Bare format specifiers like "I" are not allowed in gfortran Apply the following patch to $AMBERHOME/src/dcqtp/src/pb/dpwritepot.F90 ------------------------------------------------------------------------------ *** src/dcqtp/src/pb/dpwritepot.F90 15 Apr 2008 23:21:16 -0000 10.0 --- src/dcqtp/src/pb/dpwritepot.F90 8 Aug 2008 20:09:21 -0000 10.1 *************** *** 80,86 **** write(nPotFile,'(A)')trim(CompactSpace(string)) write(string,'("object 2 class gridconnections counts ",3(I3,1X))')(npTmp(i),i=1,3) write(nPotFile,'(A)')trim(CompactSpace(string)) ! write(string,'("object 3 class array type double rank 0 items ",I," data follows")')nTmp write(nPotFile,'(A)')trim(CompactSpace(string)) n=0 --- 80,86 ---- write(nPotFile,'(A)')trim(CompactSpace(string)) write(string,'("object 2 class gridconnections counts ",3(I3,1X))')(npTmp(i),i=1,3) write(nPotFile,'(A)')trim(CompactSpace(string)) ! write(string,'("object 3 class array type double rank 0 items ",I5," data follows")')nTmp write(nPotFile,'(A)')trim(CompactSpace(string)) n=0 *************** *** 135,141 **** write(nPotFile,'(A)')trim(CompactSpace(string)) write(string,'("object 2 class gridconnections counts ",3(I3,1X))')(npTmp(i),i=1,3) write(nPotFile,'(A)')trim(CompactSpace(string)) ! write(string,'("object 3 class array type double rank 0 items ",I," data follows")')nTmp write(nPotFile,'(A)')trim(CompactSpace(string)) n=0 --- 135,141 ---- write(nPotFile,'(A)')trim(CompactSpace(string)) write(string,'("object 2 class gridconnections counts ",3(I3,1X))')(npTmp(i),i=1,3) write(nPotFile,'(A)')trim(CompactSpace(string)) ! write(string,'("object 3 class array type double rank 0 items ",I5," data follows")')nTmp write(nPotFile,'(A)')trim(CompactSpace(string)) n=0 ------------------------------------------------------------------------------ Temporary Workarounds: None ********>bugfix.14: Author: Ross Walker Date: 2/6/2009 Programs: sander Description: Some missing initialization statements can cause allocation failures on some machines when running QMMM. Apply the following patch to $AMBERHOME/src/sander/qmmm_module.f $AMBERHOME/src/sander/qm2_scf.f ------------------------------------------------------------------------------ --- src/sander/qmmm_module.f 2009-02-06 06:47:37.000000000 -0800 +++ src/sander/qmmm_module.f 2009-02-06 06:52:09.000000000 -0800 @@ -1391,6 +1391,11 @@ qmmm_struct%nquant = i-1 end if + +!Initialize nlink to 0 + qmmm_struct%nlink = 0 + qmmm_struct%nquant_nlink = qmmm_struct%nquant + #endif ! Test to see if QM atom selection is legal. --- src/sander/qm2_scf.f 2009-02-06 06:53:48.000000000 -0800 +++ src/sander/qm2_scf.f 2009-02-06 06:55:20.000000000 -0800 @@ -106,9 +106,10 @@ allow_pseudo_diag = .false. pseudo_converged = .false. eold = zero - energy_diff=zero - smallest_energy_diff(1) = 1.0E30 - smallest_energy_diff(2) = 1.0E30 + energy_diff = huge(energy_diff) + density_diff = huge(density_diff) + smallest_energy_diff(1) = huge(smallest_energy_diff(1)) + smallest_energy_diff(2) = huge(smallest_energy_diff(2)) sm_energy_diff_step_number = 0 if (qmmm_nml%verbosity > 2 .and. qmmm_mpi%commqmmm_master) then ------------------------------------------------------------------------------ Temporary workarounds: None ********>bugfix 15 Author: Daniel R. Roe Date: 02/09/2009 Programs: sander Description: Adds ability to write formatted REMD trajectories by adding replica temperature variable to trajectory file. Modifies bintraj.f Usage: Save this file in your $AMBERHOME directory and then apply this patch file to your amber 10 distribution as follows: cd $AMBERHOME patch -p0 -N -r patch_rejects < bugfix ------------------------------------------------------------------------------ --- src/sander/bintraj.f 2008-07-16 10:22:58.000000000 -0400 +++ src/sander/bintraj.f 2008-09-02 17:14:47.000000000 -0400 @@ -10,7 +10,7 @@ integer :: crd_ncid, vel_ncid, oldMode, cmode, atomCnt integer :: FrameDimID,SpatialDimID, AtomDimID, LabelDimID, Cell_spatialDimID, Cell_angularDimID - integer :: CoordVarID, Cell_lengthVarID, Cell_angleVarID, SpatialVarID, VelocVarID + integer :: CoordVarID, Cell_lengthVarID, Cell_angleVarID, SpatialVarID, VelocVarID, TempVarID integer :: Cell_spatialVarID, Cell_angularVarID, crd_TimeVarID, vel_TimeVarID integer :: crd_frame, vel_frame @@ -23,6 +23,9 @@ #ifdef BINTRAJ use netcdf +# ifdef MPI + use remd, only: rem +# endif implicit none @@ -52,6 +55,15 @@ call checkerror(nf90_put_att(crd_ncid, CoordVarID, "units", & "angstrom"), "define coordinates units") end if +# ifdef MPI + ! For remd define replica temperature + if (rem>0) then + call checkerror(nf90_def_var(crd_ncid,"temp0",nf90_double, & + (/ FrameDimID /), TempVarID), "define temp0") + call checkerror(nf90_put_att(crd_ncid, TempVarID, "units", & + "kelvin"), "define temp0 units") + endif +# endif ! Define unit cell data for periodic simulations if (ntb > 0 ) then if (crd_file_exists) then @@ -163,6 +175,9 @@ subroutine write_binary_traj(r,istart,n,unit) use netcdf use nblist, only: a,b,c,alpha,beta,gamma +# ifdef MPI + use remd, only: rem,mytargettemp +# endif implicit none # include "files.h" @@ -181,6 +196,14 @@ call checkerror(nf90_put_var(crd_ncid,CoordVarID, r(istart:n), & start = (/ 1, 1, crd_frame /),count = (/ 3, (n-istart+1)/3, 1 /)), & 'write atom coords') +# ifdef MPI + ! If this is a replica run write temp0 + if (rem>0) then + call checkerror(nf90_put_var(crd_ncid,TempVarID,mytargettemp, & + start = (/ crd_frame /) ), & + 'write replica mytargettemp') + endif +# endif end if case (MDVEL_UNIT) call checkerror(nf90_put_var(vel_ncid,VelocVarID, r(istart:n), & =========================================================== ********> bugfix.16 Author: Ben Roberts and Gustavo Seabra Quantum Theory Project - University of Florida Date: Feb 11, 2009 Programs: sander.PUPIL Description: This bugfix only influences the sander.PUPIL interface. A number of small fixes to the sander/PUPIL interface are included here: - Some spelling corrections - Reduced the amount of information printed - Improved the behavior when exiting sander - Neighbor list is now updated every step if using PUPIL, to account for possible changes in the QM zone Temporary workarounds: None. ------------------------------------------------------------- --- src/sander/force.f 2009-02-10 16:52:42.000000000 -0500 +++ src/sander/force.f 2009-02-11 12:08:29.000000000 -0500 @@ -219,6 +219,10 @@ if( ipimd>0.or.ineb>0) nrg_all(1:nbead)=0.d0 #endif + +! This shuld only happen if *not* using PUPIL, +! because PUPIL resets the nb list itself +#ifndef PUPIL_SUPPORT if( igb == 0 .and. iyammp == 0 ) then ! (for GB: do all nonbondeds together below) @@ -234,7 +238,8 @@ call timer_stop(TIME_LIST) call timer_stop(TIME_NONBON) end if - +#endif + #ifndef DISABLE_NCSU # ifdef MPI call ncsu_remember_initremd(rem.gt.0.and.mdloop.eq.0) @@ -359,7 +364,7 @@ ! Getting the Quantum forces with PUPIL package !***************************************************** -! Actualizing the simulation cell if there is any change +! Reconstructing the simulation cell if there is any change ! call inipupcell(natms,qcell,cell,xxx,yyy,zzz) do iPup=1,3 !vector loop do jPup=1,3 !Component loop @@ -371,7 +376,7 @@ qcell(11) = 0.0d0 qcell(12) = 0.0d0 -! temporary vector to wrap the real coordinates to pass throught +! temporary vector to wrap the real coordinates to pass through ! PUPIL interface. call get_stack(l_puptmp,3*natom,routine) if(.not. rstack_ok)then @@ -389,7 +394,7 @@ if(ifbox == 2) call wrap_to(nspm,ix(i70),r_stack(l_puptmp),box) end if -! write(6,*) ' Starting to update data PUPIL structures.' +! write(6,*) ' Updating PUPIL data structures.' ! Preparing the coordinates,velocity and classic forces ! to get quantum force @@ -488,13 +493,13 @@ enddo endif -! Getting the quantum forces for an specific quantumn domain +! Getting the quantum forces for a specific quantumn domain pupStep = pupStep + 1 puperror = 0 pupLevelData = 3 call getquantumforces(natom,pupLevelData,pupStep,puperror,qcdata,qcell) if (puperror.ne.0) then - write (6,*) "Error getting quantum forces." + write (6,*) "Fatal Error: Error getting quantum forces." call mexit(6,1) endif ! Quantum energy treatment.... @@ -565,11 +570,29 @@ enddo call deleting_qm_atoms() - + qsetup = .true. ! Setting as current quantum zone pupQZchange = 0 endif + ! For PUPIL, rebuild the neighbour list + ! and zero the charges on QM atoms at every step, + ! because the QM atoms list may have changed + if ( igb == 0 .and. iyammp == 0 ) then + + ! (for GB: do all nonbondeds together below) + call timer_start(TIME_NONBON) + call timer_start(TIME_LIST) + !do_list_update=.true. + call nonbond_list(x,ix(i04),ix(i06),ix(i08),ix(i10), & + ntypes,natom/am_nbead,xx,ix,ipairs,ntnb, & + ix(ibellygp),belly,newbalance,cn1, & + xx(lvel),xx(lvel2),ntp,xx(l45), qsetup, & + do_list_update) + !call qm_zero_charges(x(L15)) + call timer_stop(TIME_LIST) + call timer_stop(TIME_NONBON) + end if #endif /*PUPIL_SUPPORT*/ --- src/sander/mexit.f 2007-10-08 23:32:41.000000000 -0400 +++ src/sander/mexit.f 2009-02-10 16:51:14.000000000 -0500 @@ -36,9 +36,11 @@ #ifdef PUPIL_SUPPORT !jtc ========================= PUPIL INTERFACE ========================= ! Terminating the PUPIL corba Interface - puperror = 0 - call killcorbaintfc(puperror) - if(puperror /= 0) write(6,*) 'Error ending PUPIL CORBA Interface.' + if(pupactive) then + puperror = 0 + call killcorbaintfc(puperror) + if(puperror /= 0) write(6,*) 'Error ending PUPIL CORBA Interface.' + end if !jtc ========================= PUPIL INTERFACE ========================= #endif --- src/sander/pupildata.f 2007-12-10 11:45:23.000000000 -0500 +++ src/sander/pupildata.f 2009-02-10 16:51:14.000000000 -0500 @@ -1,6 +1,7 @@ #include "dprec.h" module pupildata + logical pupactive integer puperror,iPup,jPup,bs1,bs2,iresPup,l_puptmp integer pupLevelData ! Data to pass throught PUPIL Interface integer pupStep @@ -122,16 +123,16 @@ subroutine deleting_qm_atoms() use pupildata, x=>realStack , ix=>ixStack, ih=>ihStack - use parms, only: req,fmn + use parms, only: req, fmn #include "memory.h" #include "extra_pts.h" - + integer replicates integer i replicates = 1 -! Initializing the list of structrues for a new QM zone +! Initializing the list of structures for a new QM zone call init_extra_pts( & ix(iibh),ix(ijbh),ix(iicbh), & ix(iiba),ix(ijba),ix(iicba), & @@ -160,18 +161,18 @@ if(nphia.gt.0) call setdih(nphia,ix(i50),ix(i52),ix(i54),ix(i56), & ix(i58), ix(ibellygp)) ! remove dihedrals between QM atoms from list - if(pupQZChange .ne. 0) then - write(6,*) 'NUMBER OF H BONDS = ',nbonh - write(6,*) 'NUMBER OF BONDS = ',nbona - write(6,*) 'NUMBER OF H ANGLES = ',ntheth - write(6,*) 'NUMBER OF ANGLES = ',ntheta - write(6,*) 'NUMBER OF H DIHEDRALS = ',nphih - write(6,*) 'NUMBER OF DIHEDRALS = ',nphia - write(6,*) 'NUMBER OF NONBONDED 14 PAIRS = ',numnb14 - do i=1,numnb14 - write(6,*) ix(inb_14+(i-1)*2),ix(inb_14+(i-1)*2+1) - enddo - endif + !if(pupQZChange .ne. 0) then + ! write(6,*) 'NUMBER OF H BONDS = ',nbonh + ! write(6,*) 'NUMBER OF BONDS = ',nbona + ! write(6,*) 'NUMBER OF H ANGLES = ',ntheth + ! write(6,*) 'NUMBER OF ANGLES = ',ntheta + ! write(6,*) 'NUMBER OF H DIHEDRALS = ',nphih + ! write(6,*) 'NUMBER OF DIHEDRALS = ',nphia + ! write(6,*) 'NUMBER OF NONBONDED 14 PAIRS = ',numnb14 + ! do i=1,numnb14 + ! write(6,*) ix(inb_14+(i-1)*2),ix(inb_14+(i-1)*2+1) + ! enddo + !endif ! write(6,*) 'nbonh',nbonh,'iibh',iibh,'nbona',nbona,'ntheth',ntheth ! write(6,*) 'ntheta',ntheta,'nphih',nphih,'nphia',nphia --- src/sander/putvalues.f 2007-01-18 17:09:50.000000000 -0500 +++ src/sander/putvalues.f 2009-02-10 16:51:14.000000000 -0500 @@ -5,11 +5,11 @@ !C C !C PUPIL program ITR-MEDIUM PROJECT C !C C -!C Author: J. Torras C -!C Version: 0.0.8.9 C -!C Date: 09-08-2005 C -!C Proposal Date: 08-08-2005 C -!C Revising Date: 02-06-2006 C +!C Author: J. Torras C +!C Version: 0.0.8.9 C +!C Date: 09-08-2005 C +!C Proposal Date: 08-08-2005 C +!C Revising Date: 02-06-2006 C !C C !C torras@qtp.ufl.edu C !C C @@ -31,9 +31,10 @@ !C EXTERNAL CALCULATION OF FORCE C !C C !C NT TOTAL NUMBER OF ATOMS ASSOC. WITH EXTERNAL CALCULATION OF FORCES C -!C QZ IF QZ IS DIFFERENT OF ZERO, THE QUANTUM ZONE HAS BEEN CHANGED C -!C THE NEW DEFINITIONS OF QUANTUM ZONE IS GIVEN IN A C -!C A INTEGER VECTOR OF DIMENSION N*2 WITH THE ATOM NUMBER AND ATOM ROLE C +!C QZ IF QZ IS NON-ZERO, THE QUANTUM ZONE HAS BEEN CHANGED. C +!C THE NEW DEFINITION OF THE QUANTUM ZONE IS GIVEN IN AN... C +!C A ...INTEGER VECTOR OF DIMENSION 2*NT WITH THE ATOM NUMBER AND ATOM C +!C ROLE C !C ATOM_NUM1,ATOM_ROLE1, ... , ATOM_NUMn,ATOM_ROLEn C !C Atom Role: 0 -> Quantum atom C !C 1 -> Pseudoatom C @@ -54,6 +55,7 @@ qmmm_scratch #include "memory.h" +#include "debug.h" INTEGER a (nt*2),nt,qz _REAL_ f (nt*3),e @@ -64,13 +66,18 @@ ! Initial considerations under QZ Change...... pupQZchange = qz + +! If we are debugging, assume the QM zone has changed. + if ( do_debugf /= 0 ) pupQZchange = 1 + if (pupQZchange .ne.0) then ! QM-zone changed - write(6,*) ' NEW QUANTUM ZONE ==> ',nt,' PARTICLES' + if (qmmm_nml%verbosity > 2) & + write(6,"(a16,1x,i6,1x,a23)") 'Searching within', nt, 'particles for QM atoms.' ! Restoring charges to the previous set of quantum particles... do i=1,pupqatoms - write(6,"(a12,2x,i6,2x,a4,f12.6,2x,a4,f12.6)") & - 'Charge QUAT=',pupqlist(i),'Old=',realStack(L15+pupqlist(i)-1),& - 'New=',pupchg(pupqlist(i)) + ! write(6,"(a12,1x,i6,3x,a12,1x,f12.6,3x,a12,1x,f12.6)") & + ! 'Atom number:',pupqlist(i),'Old charge =',realStack(L15+pupqlist(i)-1),& + ! 'New charge =',pupchg(pupqlist(i)) realStack(L15+pupqlist(i)-1) = pupchg(pupqlist(i)) enddo @@ -78,14 +85,15 @@ do i=1,natom pupmask(i) = 0 enddo - + ! Counting and getting real quantum particles totQM = 0 do i=1,nt pupqlist(i) = abs(a((i-1)*2+1)) if(a((i-1)*2+2).eq.0) then pupmask(a((i-1)*2+1)) = 1 - write(6,*) 'NEW QA', a((i-1)*2+1) + if (qmmm_nml%verbosity > 2) & + write(6,"(a7,i6,a1,1x,i6)") 'QM atom', a((i-1)*2+1), ':', i totQM = totQM + 1 endif enddo @@ -105,16 +113,16 @@ REQUIRE(ier == 0) endif -! Initializing qmm_nml and qmmm_struct structures if defined.... +! Initializing qmm_nml and qmmm_struct structures if these are present. igb = 0 ier = 0 - qmmm_struct%nquant = totQM ! number of current quantum atoms - qmmm_struct%nlink = 0 ! no link atoms - qmmm_nml%qm_pme = .false. ! no calculate QM-QM long interactions ? - qm2_struct%calc_mchg_scf = .false. ! never calculate Mulliken charges - qmmm_nml%qmshake = 0 ! has no sense QM shaking - qmmm_nml%qm_ewald = 0 ! No QM-QM ewald interaction + qmmm_struct%nquant = totQM ! Current number of QM atoms + qmmm_struct%nlink = 0 ! Number of link atoms (default: 0) + qmmm_nml%qm_pme = .false. ! Use PME to compute long-range QM-QM electrostatics? (default: No) + qm2_struct%calc_mchg_scf = .false. ! Compute Mulliken charges? (default: No) + qmmm_nml%qmshake = 0 ! Use SHAKE? (default: No) + qmmm_nml%qm_ewald = 0 ! Use Ewald interpolation for long-range QM-QM electrostatics? (default: No) allocate ( qmmm_scratch%qm_real_scratch(3*natom),stat=ier) REQUIRE(ier == 0) allocate ( qmmm_struct%iqm_atomic_numbers(totQM),stat=ier) @@ -128,9 +136,11 @@ qmmm_struct%atom_mask(1:natom) = .false. qmmm_struct%qm_resp_charges(1:totQM) = zero - endif ! if (pupQZchange .ne.0) ! End of QUANTUM ZONE CHANGED - -! Assing the number of particles with quantum force contribution + endif + +! From here on, do whether or not the QM zone has changed + +! Determine the number of particles in the PUPIL QM region pupqatoms = nt totQM = 0 @@ -138,30 +148,40 @@ bs1 = (pupqlist(i)-1)*3 bs2 = (i-1)*3 do j=1,3 -! Assing directly the quantum force +! Calculate the quantum force qfpup(bs1+j) = f(bs2+j)*EV_TO_KCAL enddo ! write(6,"(a22,2x,i4,3(2x,e16.10),2x,a8,2x,f10.7)") 'Quantum Particle ==>F:',pupqlist(i),(f(bs2+k)*EV_TO_KCAL,k=1,3),'Charge =',chg(i) - -! Managing the quantum list - if(qmmm_nml%ifqnt .and. a((i-1)*2+2).eq.0 .and. (pupQZchange.ne.0) ) then + + ! Manage the quantum list + if (qmmm_nml%ifqnt .and. a((i-1)*2+2) .eq. 0) then + if (pupQZchange .ne. 0) then totQM = totQM + 1 qmmm_struct%iqm_atomic_numbers(totQM) = pupatm(pupqlist(i)) qmmm_nml%iqmatoms(totQM) = pupqlist(i) qmmm_struct%atom_mask(pupqlist(i)) = .true. -! Putting quantum atom charges to zero + ! Putting quantum atom charges to zero + ! BPR - try using Mulliken charges instead realStack(L15+pupqlist(i)-1) = zero -! write(6,"(a12,2x,i6,2x,a4,f12.6,2x,a4,f12.6)") 'Charge Atom=',pupqlist(i),'Old=',realStack(L15+pupqlist(i)-1),'New=',chg(i)*AMBER_ELECTROSTATIC -! realStack(L15+pupqlist(i)-1) = chg(i) * AMBER_ELECTROSTATIC - endif - + endif + ! This instruction was originally inside the pupQZchange .ne. 0 loop. + ! But, of course, Mulliken charges can change even if the atoms in the QM region do not. + !write(6,*) 'Updating charges on QM atoms' + !write(6,*) '----------------------------' + !write(6,"(a12,2x,i6,2x,a4,f12.6,2x,a4,f12.6)") 'Charge Atom=',pupqlist(i),'Old=',realStack(L15+pupqlist(i)-1),'QM Charge=',chg(i)*AMBER_ELECTROSTATIC + !realStack(L15+pupqlist(i)-1) = chg(i) * AMBER_ELECTROSTATIC + endif enddo -! QM Energy - qmEnergy = E * EV_TO_KCAL - write(6,"(a11,e16.10)") 'QM ENERGY =',qmEnergy - RETURN - END + ! Print the total QM (SCF) energy to mdout + qmEnergy = E * EV_TO_KCAL + if (qmmm_nml%verbosity > 2) then + write(6,"(a12,e18.10)") 'QM ENERGY = ', qmEnergy + write(6,"") + write(6,"") + endif + RETURN +END !CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC !CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC --- src/sander/sander.f 2009-02-10 16:52:42.000000000 -0500 +++ src/sander/sander.f 2009-02-11 12:18:35.000000000 -0500 @@ -179,6 +179,7 @@ write(6,*) 'Error in the PUPIL interface initialization.' call mexit(6,1) endif + pupactive = .true. write(6,*) 'PUPIL CORBA Interface initialized.' #endif !jtc ========================= PUPIL INTERFACE ========================= @@ -373,7 +374,7 @@ ! Getting all the initial charges.... pupchg(iPup) = x(L15+iPup-1) - write(6,*) 'Atom num.',iPup,' Label ', keyMM(iPup), 'Charge', pupchg(iPup) + ! write(6,*) 'Atom num.',iPup,' Label ', keyMM(iPup), 'Charge', pupchg(iPup) do jPup=1,3 qfpup(bs1+jPup) = 0.0d0 @@ -396,9 +397,9 @@ ! Submitting the Residue Pointer vector to PUPIL write(6,*) 'Number of residues = ',nres,' Number of atoms= ',natom - do iPup=1,nres - write(6,*) 'Residue ',iPup,keyres(iPup),pupres(iPup) - enddo + !do iPup=1,nres + ! write(6,*) 'Residue ',iPup,keyres(iPup),pupres(iPup) + !enddo puperror = 0 call putresiduetypes(nres,puperror,pupres,keyres) if (puperror .ne. 0) then @@ -1139,6 +1140,7 @@ if(puperror /= 0) then write(6,*) 'Error ending PUPIL CORBA Interface.' endif + pupactive = .false. write(6, '(a)') 'PUPIL CORBA Interface finalized.' #endif !! jtc ========================= PUPIL INTERFACE ========================= ********>Bugfix 17: Author: Holger Gohlke patch prepared by Meng-Juei Hsieh Date: Feb 11, 2009 Programs: src/mm_pbsa Description: Bugfix for the reported mm_pbsa issues related to the hybrid model. The mm_pbsa/Example is revised to incorporate a more extended test for the hybrid model as well as a script "Run.mmpbsa.test" that runs all the tests automatically, very much in the same way as in the $AMBERHOME/test directory. Fix: to apply this bugfix, save this file in $AMBERHOME and do the following: $ cd $AMBERHOME $ patch -p0 -N -r patch_rejects < bugfix.17 ------------------------------------------------------------------------------ Index: src/mm_pbsa/mm_pbsa_calceneent.pm =================================================================== --- src/mm_pbsa/mm_pbsa_calceneent.pm (original copy) +++ src/mm_pbsa/mm_pbsa_calceneent.pm (working copy) @@ -23,10 +23,11 @@ sub calc_energy_entropy(){ ########################## - # Parameters: \%GEN,\%DEC,\%DEL,\%MOL,\%PRO + # Parameters: \%GEN,\%DEC,\%DEL,\%GBO,\%MOL,\%PRO my $r_gen = shift; my $r_dec = shift; my $r_del = shift; + my $r_gbo = shift; my $r_mol = shift; my $r_pro = shift; @@ -56,12 +57,18 @@ if(! -e $nout){ # Open new output file open(OUT,">$nout") || die("$nout not opened\n"); - print OUT "MM\n" if($r_gen->{"MM"}); - print OUT "GB\n" if($r_gen->{"GB"}); - print OUT "PB\n" if($r_gen->{"PB"}); - print OUT "MS\n" if($r_gen->{"GB"} || ($r_gen->{"PB"} && ($r_del->{"PROC"} != 3)) || - $r_gen->{"MS"}); # Implicit use of sander/pbsa SAS (disabled for iAPBS) - print OUT "NM\n" if($r_gen->{"NM"}); # calc if not MS set + print OUT "MM\n" if($r_gen->{"MM"}); + print OUT "GB\n" if($r_gen->{"GB"}); + print OUT "PB\n" if($r_gen->{"PB"} && (! exists $r_del->{"IVCAP"} || exists $r_del->{"IVCAP"} && $r_del->{"IVCAP"} == 0)); + print OUT "PBHyb\n" if($r_gen->{"PB"} && exists $r_del->{"IVCAP"} && $r_del->{"IVCAP"} != 0); + print OUT "MS\n" if($r_gen->{"GB"} || ($r_gen->{"PB"} && ($r_del->{"PROC"} != 3)) || + $r_gen->{"MS"}); # Implicit use of sander/pbsa SAS (disabled for iAPBS) + print OUT "NM\n" if($r_gen->{"NM"}); # calc if not MS set + + print OUT "PB_SURFTEN ", $r_del->{"SURFTEN"}, "\n" if(exists($r_del->{"SURFTEN"})); + print OUT "PB_SURFOFF ", $r_del->{"SURFOFF"}, "\n" if(exists($r_del->{"SURFOFF"})); + print OUT "GB_SURFTEN ", $r_gbo->{"SURFTEN"}, "\n" if(exists($r_gbo->{"SURFTEN"})); + print OUT "GB_SURFOFF ", $r_gbo->{"SURFOFF"}, "\n" if(exists($r_gbo->{"SURFOFF"})); } else{ # Re-open existing file @@ -354,6 +361,7 @@ printf OUT "%s %15.6f\n", "corrected reaction field energy:", $rfe; } elsif($line =~ /ENPOLAR +=/ && $r_gen->{"PB"} > 0 && $r_gen->{"MS"} == 0){ + $line =~ s/ENPOLAR +=/ECAVITY =/; # Equal output as for PB print OUT $line; } } @@ -361,7 +369,7 @@ close(IN); # Clean up MM - unlink $pbsaout; + unlink $pbsaout if( ! $r_gen->{"VERBOSE"}); } sub calc_delphi(){ Index: src/mm_pbsa/mm_pbsa_createcoords.pm =================================================================== --- src/mm_pbsa/mm_pbsa_createcoords.pm (original copy) +++ src/mm_pbsa/mm_pbsa_createcoords.pm (working copy) @@ -32,7 +32,7 @@ my $cat; if($$r_tra =~ /\.gz/){ - $cat = "/usr/sbin/gzcat"; + $cat = "zcat"; } elsif($$r_tra =~ /\.Z/){ die(" Specify path to zcat in subroutine create_coords in mm_pbsa_createcoords.pm\n"); Index: src/mm_pbsa/mm_pbsa_createinput.pm =================================================================== --- src/mm_pbsa/mm_pbsa_createinput.pm (original copy) +++ src/mm_pbsa/mm_pbsa_createinput.pm (working copy) @@ -93,7 +93,7 @@ open(OUT,">$name") || die(" $name not opened\n"); print OUT "File generated by mm_pbsa.pl\n"; print OUT " &cntrl\n"; - print OUT " ntxo = 0,\n"; + ### print OUT " ntxo = 0,\n"; # Binary format is no longer supported print OUT " ntf = 1, ntb = 0,\n"; print OUT " dielc = $dielc,\n"; print OUT " cut = 99.0, nsnb = 99999,\n"; @@ -110,7 +110,7 @@ open(OUT,">$name") || die(" $name not opened\n"); print OUT "File generated by mm_pbsa.pl\n"; print OUT " &data\n"; - print OUT " ntx = 0,\n"; + ### print OUT " ntx = 0,\n"; # Binary format is no longer supported print OUT " ntrun = 1, nvect = 0,\n"; print OUT " drms = $nmdrms,\n"; print OUT " dielc = 4.0, idiel = 0,\n"; @@ -776,7 +776,7 @@ print OUT "File generated by mm_pbsa.pl. Using iAPBS\n"; print OUT " &cntrl\n"; print OUT " ntf = 1, ntb = 0,\n"; - print OUT " igb = ${igb}, dielc = ${dielc},\n"; + print OUT " igb = ${igb}, dielc = ${dielc},\n"; print OUT " cut = 999.0, nsnb = 99999,\n"; print OUT " scnb = 2.0, scee = 1.2,\n"; print OUT " imin = 1, maxcyc = 0, ntmin = 2,\n"; @@ -800,7 +800,6 @@ return; } - sub create_makecrd_input(){ ########################### Index: src/mm_pbsa/mm_pbsa.pl =================================================================== --- src/mm_pbsa/mm_pbsa.pl (original copy) +++ src/mm_pbsa/mm_pbsa.pl (working copy) @@ -64,7 +64,7 @@ if($GEN{"MM"} || $GEN{"NM"} || $GEN{"PB"} || $GEN{"GB"} || $GEN{"MS"}){ # Calc single energy and entropy contributions - &calc_energy_entropy(\%GEN,\%DEC,\%DEL,\%MOL,\%PRO); + &calc_energy_entropy(\%GEN,\%DEC,\%DEL,\%GBO,\%MOL,\%PRO); } if($GEN{"MM"} || $GEN{"PB"} || $GEN{"GB"} || $GEN{"MS"} || $GEN{"NM"}){ Index: src/mm_pbsa/mm_pbsa_statistics.pm =================================================================== --- src/mm_pbsa/mm_pbsa_statistics.pm (original copy) +++ src/mm_pbsa/mm_pbsa_statistics.pm (working copy) @@ -45,10 +45,6 @@ #################################### $TEMP = 300.0; $R = 8.314; -$gammaP = 0.00542; -$betaP = 0.92; -$gammaG = 0.0072; -$betaG = 0.00; # Definition of a reference to an array that # contains information about calculations @@ -129,12 +125,10 @@ }, "PB" => { - "ELRAELE" => [1,0,'ELRAELE = +(-?\d+\.\d+)'], - "EPB" => [1,0,'EPB = +(-?\d+\.\d+)'], "PB" => [1,0,'corrected reaction field energy: +(-?\d+\.\d+)'], "PBDIS" => [1,0,'EDISPER = +(-?\d+\.\d+)'], "PBCAV" => [1,0,'ECAVITY = +(\d+\.\d+)'], - "PBNONPOL" => [1,0,'ENPOLAR = +(\d+\.\d+)'], +# "PBNONPOL" => [1,0,'ENPOLAR = +(\d+\.\d+)'], "PBSUR" => [3,5], "PBCAL" => [3,6], "PBSOL" => [2,7,'+PB_PBCAL+PB_PBSUR+PB_PBDIS'], @@ -142,6 +136,19 @@ "PBTOT" => [2,9,'+PB_PBSOL+?MM_GAS'] }, + "PBHyb" => { + "ELRAELE" => [1,0,'ELRAELE = +(-?\d+\.\d+)'], + "EPB" => [1,0,'EPB = +(-?\d+\.\d+)'], + "PB" => [1,0,'corrected reaction field energy: +(-?\d+\.\d+)'], + "PBDIS" => [1,0,'EDISPER = +(-?\d+\.\d+)'], + "PBCAV" => [1,0,'ECAVITY = +(\d+\.\d+)'], + "PBSUR" => [3,5], + "PBCAL" => [3,6], + "PBSOL" => [2,7,'+PBHyb_PBCAL+PBHyb_PBSUR+PBHyb_PBDIS'], + "PBELE" => [2,8,'+PBHyb_PBCAL+?MM_ELE'], + "PBTOT" => [2,9,'+PBHyb_PBSOL+?MM_GAS'] + }, + "GB" => { "GB" => [1,11,'EGB = +(-?\d+\.\d+)'], "GBSUR" => [3,10], @@ -363,22 +370,6 @@ } close(OUT); - # Adjust global variables for statistic calculations - if($r_gen->{"PB"}){ - if($r_gen->{"MS"}){ - $gammaP = $r_del->{"SURFTEN"}; - $betaP = $r_del->{"SURFOFF"}; - } - else{ - $gammaP = 1.0; - $betaP = 0.0; - } - } - if($r_gen->{"GB"}){ - $gammaG = $r_gbo->{"SURFTEN"}; - $betaG = $r_gbo->{"SURFOFF"}; - } - my $dctype = 0; if($r_gen->{"DC"}){ if($r_dec->{"DCTYPE"} == 1 || $r_dec->{"DCTYPE"} == 2){ @@ -438,9 +429,6 @@ $VAR = $VARREG; } - # Print values of global variables - &print_global(); - # Read files to work with my (@files, @decomp); &read_input($input,\@files); @@ -451,6 +439,9 @@ # Read data &read_data(\@files,$calc_dec,$snap_min,$snap_max); + # Print values of parameters + &print_parameters(); + # Treat special parameters &treat_special(); @@ -484,16 +475,20 @@ } } -sub print_global(){ +sub print_parameters(){ ################### - print "=>> Values of global variables\n"; + print "=>> Values of parameters\n"; print " TEMP = $TEMP\n"; print " R = $R\n"; - print " gammaP = $gammaP\n"; - print " betaP = $betaP\n"; - print " gammaG = $gammaG\n"; - print " betaG = $betaG\n"; + if(defined $gammaP && defined $betaP){ + print " gammaP = $gammaP\n"; + print " betaP = $betaP\n"; + } + if(defined $gammaG && defined $betaG){ + print " gammaG = $gammaG\n"; + print " betaG = $betaG\n"; + } } sub output(){ @@ -585,7 +580,7 @@ printf OUT " %12.2f %10.2f",$AVG->[$ind + $j]->{$calc}->{$var}->[0], $STD->[$ind + $j]->{$calc}->{$var}->[0]; } - + # Save data for delta-output $ind = $no * 3 + $i; my $str = sprintf ("%-10s",$var); @@ -1362,42 +1357,42 @@ my $var; foreach $var (keys %{$VAR->{$calc}}){ if($VAR->{$calc}->{$var}->[0] == 3){ - + my $no = scalar(@$DATA); my $i; for($i = 0; $i < $no; $i++){ if(scalar(%{$DATA->[$i]})){ - if($calc eq "PB" && $var eq "PBCAL"){ + if(($calc eq "PB" || $calc eq "PBHyb") && $var eq "PBCAL"){ # Convert PB from kT to kcal/mol my $kt2kcal = $R * $TEMP / 4.184 / 1000.0; $DATA->[$i]->{$calc}->{$var} = []; my $j; - for($j = 0; $j < scalar(@{$DATA->[$i]->{"PB"}->{"PB"}}); $j++){ - push @{$DATA->[$i]->{$calc}->{$var}}, $kt2kcal * $DATA->[$i]->{"PB"}->{"PB"}->[$j]; + for($j = 0; $j < scalar(@{$DATA->[$i]->{$calc}->{"PB"}}); $j++){ + push @{$DATA->[$i]->{$calc}->{$var}}, $kt2kcal * $DATA->[$i]->{$calc}->{"PB"}->[$j]; } } - elsif($calc eq "PB" && $var eq "PBSUR"){ + elsif(($calc eq "PB" || $calc eq "PBHyb") && $var eq "PBSUR"){ # Calc nonpolar contribution for PB $DATA->[$i]->{$calc}->{$var} = []; my $j; - if (defined ($DATA->[$i]->{"PB"}->{"PBNONPOL"}->[0])){ - for($j = 0; $j < scalar(@{$DATA->[$i]->{"PB"}->{"PBNONPOL"}}); $j++){ - push @{$DATA->[$i]->{$calc}->{$var}}, $DATA->[$i]->{"PB"}->{"PBNONPOL"}->[$j]; - # PBCAV and PBDIS are missing when doing iAPBS calculation - # zero them out so the rest of the script can proceed - $DATA->[$i]->{"PB"}->{"PBCAV"}->[$j] = 0.; - $DATA->[$i]->{"PB"}->{"PBDIS"}->[$j] = 0.; - } +# if (defined ($DATA->[$i]->{"PB"}->{"PBNONPOL"}->[0])){ +# for($j = 0; $j < scalar(@{$DATA->[$i]->{"PB"}->{"PBNONPOL"}}); $j++){ +# push @{$DATA->[$i]->{$calc}->{$var}}, $DATA->[$i]->{"PB"}->{"PBNONPOL"}->[$j]; +# # PBCAV and PBDIS are missing when doing iAPBS calculation +# # zero them out so the rest of the script can proceed +# $DATA->[$i]->{"PB"}->{"PBCAV"}->[$j] = 0.; +# $DATA->[$i]->{"PB"}->{"PBDIS"}->[$j] = 0.; +# } +# } +# else { + for($j = 0; $j < scalar(@{$DATA->[$i]->{$calc}->{"PBCAV"}}); $j++){ + push @{$DATA->[$i]->{$calc}->{$var}}, $gammaP * $DATA->[$i]->{$calc}->{"PBCAV"}->[$j] + $betaP; +# # Zero out PBNONPOL +# $DATA->[$i]->{"PB"}->{"PBNONPOL"}->[$j] = 0.; } - else { - for($j = 0; $j < scalar(@{$DATA->[$i]->{"PB"}->{"PBCAV"}}); $j++){ - push @{$DATA->[$i]->{$calc}->{$var}}, $gammaP * $DATA->[$i]->{"PB"}->{"PBCAV"}->[$j] + $betaP; - # zero out PBNONPOL - $DATA->[$i]->{"PB"}->{"PBNONPOL"}->[$j] = 0.; - } - } +# } } elsif($calc eq "GB" && $var =~ /GBSUR/){ my $surf; @@ -1600,7 +1595,9 @@ my $snap = 0; my $check_calc = 0; + my $check_MS = 0; my @tmp_calc = (); + my @tmp_data = (); my $file = $r_fil->[$i]; if($calc_dec == 0 || @@ -1630,17 +1627,38 @@ } elsif($snap == 0 && $i == 0){ # Get modes of calculation at beginning of first file - push @$CALC,$line; + if($line =~ /^\D+$/){ + push @$CALC,$line; + $check_MS = 1 if $line eq "MS"; + } + elsif ($line =~ /^(\D+) +(\d+\.\d+)$/){ + if($check_MS){ + $gammaP = $2 if($1 eq "PB_SURFTEN"); + $betaP = $2 if($1 eq "PB_SURFOFF"); + $gammaG = $2 if($1 eq "GB_SURFTEN"); + $betaG = $2 if($1 eq "GB_SURFOFF"); + } + else{ + $gammaP = $gammaG = 1.0; + $betaP = $betaG = 0.0; + } + } } elsif($snap == 0 && $i > 0){ - # Get modes of calc at beginning of other files + # Get modes of calc and data at beginning of other files # for check of consistency - push @tmp_calc,$line; + if($line =~ /^\D+$/){ + push @tmp_calc, $line; + } + elsif ($line =~ /^(\D+) +(\d+\.\d+)$/){ + push @tmp_data, [ $1, $2 ]; + } } elsif($readflg){ if(! $check_calc && $i > 0){ # Check consistency of modes of calculation &check_calc(\@tmp_calc); + &check_data(\@tmp_data); $check_calc = 1; } @@ -1727,7 +1745,7 @@ # Parameters: \@tmp_calc my $r_calc = shift; - print " Checking CALC\n"; + print " Checking consistency of CALC\n"; my $must; foreach $must (sort @$CALC){ @@ -1746,6 +1764,32 @@ } } +sub check_data(){ +################# + + # Parameters: \@tmp_data + my $r_data = shift; + + print " Checking consistency of DATA\n"; + + my $consistent = 1; + foreach my $entry (@$r_data){ + my $var = $entry->[0]; + my $val = $entry->[1]; + + if($var eq "PB_SURFTEN" && defined $gammaP && $gammaP != $val || + $var eq "PB_SURFOFF" && defined $betaP && $betaP != $val || + $var eq "GB_SURFTEN" && defined $gammaG && $gammaG != $val || + $var eq "GB_SURFOFF" && defined $betaG && $betaG != $val){ + $consistent = 0; + } + } + + if(! $consistent){ + die("SURFTEN / SURFOFF values are not consistent across *.all.out files\n"); + } +} + sub reorder_files(){ #################### Index: src/mm_pbsa/Examples/mm_pbsa.in =================================================================== --- src/mm_pbsa/Examples/mm_pbsa.in (original copy) +++ src/mm_pbsa/Examples/mm_pbsa.in (working copy) @@ -13,13 +13,13 @@ # mm_pbsa allows to calculate (absolute) free energies for one molecular # species or a free energy difference according to: # -# Receptor + Ligand = Complex, +# Receptor + Ligand = Complex, # DeltaG = G(Complex) - G(Receptor) - G(Ligand). # # VERBOSE - If set to 1, input and output files are not removed. This is useful for # debugging purposes. # -# PREFIX - To the prefix, "{_com, _rec, _lig}.crd.Number" is added during +# PREFIX - To the prefix, "{_com, _rec, _lig}.crd.Number" is added during # generation of snapshots as well as during mm_pbsa calculations. # PATH - Specifies the location where to store or get snapshots. # START - Specifies the first snapshot to be used in energy calculations (optional, defaults to 1). @@ -37,7 +37,7 @@ # # GC - Snapshots are generated from trajectories (see below). # AS - Residues are mutated during generation of snapshots from trajectories. -# DC - Decompose the free energies into individual contributions +# DC - Decompose the free energies into individual contributions # (only works with MM and GB). # # MM - Calculation of gas phase energies using sander. @@ -56,25 +56,25 @@ # VERBOSE 0 # -PREFIX snapshot +PREFIX ras_raf_II_wt PATH ./ START 1 -STOP 5 +STOP 3 OFFSET 1 # COMPLEX 1 RECEPTOR 1 LIGAND 1 # -COMPT ./parm_com.top -RECPT ./parm_rec.top -LIGPT ./parm_lig.top +COMPT ../ras_raf_II_wt.prmtop +RECPT ../ras_II_wt.prmtop +LIGPT ../raf_wt.prmtop # GC 0 AS 0 DC 0 # -MM 1 +MM 1 GB 1 PB 1 MS 1 @@ -82,22 +82,22 @@ NM 0 # ################################################################################ -@DECOMP +@DECOMP # # Energy decomposition parameters (this section is only relevant if DC = 1 above) # # Energy decomposition is performed for gasphase energies, desolvation free # energies calculated with GB, and nonpolar contributions to desolvation # using the LCPO method. -# For amino acids, decomposition is also performed with respect to backbone +# For amino acids, decomposition is also performed with respect to backbone # and sidechain atoms. # # DCTYPE - Values of 1 or 2 yield a decomposition on a per-residue basis, # values of 3 or 4 yield a decomposition on a pairwise per-residue -# basis. For the latter, so far the number of pairs must not +# basis. For the latter, so far the number of pairs must not # exceed the number of residues in the molecule considered. # Values 1 or 3 add 1-4 interactions to bond contributions. -# Values 2 or 4 add 1-4 interactions to either electrostatic or vdW +# Values 2 or 4 add 1-4 interactions to either electrostatic or vdW # contributions. # # COMREC - Residues belonging to the receptor molecule IN THE COMPLEX. @@ -106,19 +106,19 @@ # LIGRES - Residues in the ligand molecule. # {COM,REC,LIG}PRI - Residues considered for output. # {REC,LIG}MAP - Residues in the complex which are equivalent to the residues -# in the receptor molecule or the ligand molecule. +# in the receptor molecule or the ligand molecule. # -DCTYPE 2 +DCTYPE 4 # -COMREC 1-166 254-255 -COMLIG 167-253 -COMPRI 1-255 -RECRES 1-168 -RECPRI 1-168 -RECMAP 1-166 254-255 -LIGRES 1-87 -LIGPRI 1-87 -LIGMAP 167-253 +COMREC 35-41 +COMLIG 175-180 +COMPRI 35-41 175-180 +RECRES 35-41 +RECPRI 35-41 +RECMAP 35-41 +LIGRES 9-14 +LIGPRI 9-14 +LIGMAP 175-180 ################################################################################ @PB # @@ -150,20 +150,20 @@ # are defined by antechamber (lower case). # SCALE - Lattice spacing in no. of grids per Angstrom. # LINIT - No. of iterations with linear PB equation. -# IVCAP - If set to 1, a solvent sphere (specified by CUTCAP,XCAP,YCAP, +# IVCAP - If set to 1, a solvent sphere (specified by CUTCAP,XCAP,YCAP, # and ZCAP) is excised from a box of water. If set to 5, a solvent shell # is excised, specified by CUTCAP (the thickness of the shell in A). # The electrostatic part -# of the solvation free energy is estimated from a linear response +# of the solvation free energy is estimated from a linear response # approximation using the explicit water plus a reaction field -# contribution from outside the sphere (i.e., a hybrid solvation approach -# is pursued). In addition, the nonpolar -# contribution is estimated from a sum of (attractive) dispersion -# interactions calc. between the solute and the solvent molecules +# contribution from outside the sphere (i.e., a hybrid solvation approach +# is pursued). In addition, the nonpolar +# contribution is estimated from a sum of (attractive) dispersion +# interactions calc. between the solute and the solvent molecules # plus a (repulsive) cavity contribution. For the latter, # the surface calculation must be done with MS = 1 and the PROBE should # be set to 1.4 to get the solvent excluded surface. -# CUTCAP - Radius of the water sphere or thickness of the water shell. +# CUTCAP - Radius of the water sphere or thickness of the water shell. # Note that the sphere must enclose the whole solute. # XCAP - Location of the center of the water sphere. # YCAP @@ -190,7 +190,7 @@ # solvation free energy Gnp acccording to NPOPT. # If NPOPT = 1 and RADIOPT = 0 (default, see above), # use SURFTEN/SURFOFF parameters that fit with the radii from the -# prmtop file, e.g., use SURFTEN: 0.00542; SURFOFF: 0.92 for PARSE radii. +# prmtop file, e.g., use SURFTEN: 0.00542; SURFOFF: 0.92 for PARSE radii. # If NPOPT = 2 and RADIOPT = 1, these two lines # can be removed, i.e. use the default values set in pbsa # for this nonpolar solvation model. Otherwise, please @@ -199,12 +199,12 @@ # NP Parameters for nonpolar solvation energies if MS = 1 # # SURFTEN/SURFOFF - Values used to compute the nonpolar contribution Gnp to -# the desolvation according to either +# the desolvation according to either # (I) Gnp = SURFTEN * SASA + SURFOFF (if IVCAP = 0) or -# (II) Gnp = Gdisp + Gcavity = Gdisp + SURFTEN * SESA + SURFOFF (if IVCAP > 0). +# (II) Gnp = Gdisp + Gcavity = Gdisp + SURFTEN * SESA + SURFOFF (if IVCAP > 0). # In the case of (I), use parameters that fit with the radii from the -# reaction field calculation. E.g., use SURFTEN: 0.00542, SURFOFF: 0.92 -# for PARSE radii or use SURFTEN: 0.005, SURFOFF: 0.86 for Tan & Luo radii. +# reaction field calculation. E.g., use SURFTEN: 0.00542, SURFOFF: 0.92 +# for PARSE radii or use SURFTEN: 0.005, SURFOFF: 0.86 for Tan & Luo radii. # In the case of (II), use SURFTEN: 0.069; SURFOFF: 0.00 for calculating the # Gcavity contribution. # @@ -233,7 +233,7 @@ # # MM parameters (this section is only relevant if MM = 1 above) # -# The following parameters are passed to sander. +# The following parameters are passed to sander. # For further details see the sander documentation. # # DIELC - Dielectricity constant for electrostatic interactions. @@ -246,7 +246,7 @@ # # GB parameters (this section is only relevant if GB = 1 above) # -# The first group of the following parameters are passed to sander. +# The first group of the following parameters are passed to sander. # For further details see the sander documentation. # # IGB - Switches between Tsui's GB (1) and Onufriev's GB (2, 5). @@ -274,10 +274,10 @@ # Molsurf parameters (this section is only relevant if MS = 1 above) # # PROBE - Radius of the probe sphere used to calculate the SAS. -# In general, since Bondi radii are already augmented by 1.4A, +# In general, since Bondi radii are already augmented by 1.4A, # PROBE should be 0.0 # In IVCAP = 1 or 5, the solvent excluded surface is required for -# calculating the cavity contribution. Bondi radii are not +# calculating the cavity contribution. Bondi radii are not # augmented in this case and PROBE should be 1.4. # PROBE 0.0 @@ -305,7 +305,7 @@ # The following parameters are passed to make_crd_hg, which extracts snapshots # from trajectory files. (This section is only relevant if GC = 1 OR AS = 1 above.) # -# BOX - "YES" means that periodic boundary conditions were used during MD +# BOX - "YES" means that periodic boundary conditions were used during MD # simulation and that box information has been printed in the # trajecotry files; "NO" means opposite. # NTOTAL - Total number of atoms per snapshot printed in the trajectory file @@ -317,31 +317,33 @@ # NUMBER_LIG_GROUPS - Number of subsequent LSTART/LSTOP combinations to # extract atoms belonging to the ligand. # LSTART - Number of first ligand atom in the trajectory entry. -# LSTOP - Number of last ligand atom in the trajectory entry. +# LSTOP - Number of last ligand atom in the trajectory entry. # NUMBER_REC_GROUPS - Number of subsequent RSTART/RSTOP combinations to # extract atoms belonging to the receptor. # RSTART - Number of first receptor atom in the trajectory entry. -# RSTOP - Number of last receptor atom in the trajectory entry. +# RSTOP - Number of last receptor atom in the trajectory entry. # Note: If only one molecular species is extracted, use only the receptor # parameters (NUMBER_REC_GROUPS, RSTART, RSTOP). -# -BOX YES -NTOTAL 25570 +# +BOX NO +NTOTAL 36606 NSTART 1 -NSTOP 5000 -NFREQ 500 +NSTOP 3 +NFREQ 1 # -NUMBER_LIG_GROUPS 0 -LSTART 0 -LSTOP 0 -NUMBER_REC_GROUPS 1 +NUMBER_LIG_GROUPS 1 +LSTART 2622 +LSTOP 3862 +NUMBER_REC_GROUPS 2 RSTART 1 -RSTOP 2666 +RSTOP 2621 +RSTART 3863 +RSTOP 3907 # ################################################################################# @ALASCAN # -# The following parameters are additionally passed to make_crd_hg in conjunction +# The following parameters are additionally passed to make_crd_hg in conjunction # with the ones from the @MAKECRD section if "alanine scanning" is requested. # (This section is only relevant if AS = 1 above.) # @@ -350,21 +352,21 @@ # NUMBER_MUTANT_GROUPS - Total number of mutated residues. For each mutated # residue, the following four parameters must be given # subsequently. -# MUTANT_ATOM1 - If residue is mutated to Ala then this is a pointer on CG +# MUTANT_ATOM1 - If residue is mutated to Ala then this is a pointer on CG # atom of the mutated residue for all residues except Thr, # Ile and Val. # A pointer to CG2 if Thr, Ile or Val residue is mutated to Ala # A pointer to OG if Ser residue is mutated to Ala # If residue is mutated to Gly then this is a pointer on CB. -# MUTANT_ATOM2 - If residue is mutated to Ala then this should be zero for -# all mutated residues except Thr, VAL, and ILE. +# MUTANT_ATOM2 - If residue is mutated to Ala then this should be zero for +# all mutated residues except Thr, VAL, and ILE. # A pointer on OG1 if Thr residue is mutated to Ala. # A pointer on CG1 if VAL or ILE residue is mutated to Ala. # If residue is mutated to Gly then this should be always zero. # MUTANT_KEEP - A pointer on C atom (carbonyl atom) for the mutated residue. -# MUTANT_REFERENCE - If residue is mutated to Ala then this is a pointer on +# MUTANT_REFERENCE - If residue is mutated to Ala then this is a pointer on # CB atom for the mutated residue. -# If residue is mutated to Gly then this is a pointer on +# If residue is mutated to Gly then this is a pointer on # CA atom for the mutated residue. # Note: The method will not work for a smaller residue mutation to a bigger # for example Gly -> Ala mutation. @@ -391,15 +393,11 @@ # # The following trajectories are used to extract snapshots with "make_crd_hg": # Each trajectory name must be preceeded by the TRAJECTORY card. -# Subsequent trajectories are considered together; trajectories may be -# in ascii as well as in .gz format. -# To be able to identify the title line, it must be identical in all files. +# Subsequent trajectories are considered together; trajectories may be +# in ascii as well as in .gz format. +# To be able to identify the title line, it must be identical in all files. # -TRAJECTORY ../prod_II/md_nvt_prod_pme_01.mdcrd.gz -TRAJECTORY ../prod_II/md_nvt_prod_pme_02.mdcrd.gz -TRAJECTORY ../prod_II/md_nvt_prod_pme_03.mdcrd.gz -TRAJECTORY ../prod_II/md_nvt_prod_pme_04.mdcrd.gz -TRAJECTORY ../prod_II/md_nvt_prod_pme_05.mdcrd.gz +TRAJECTORY ./md_traj_short.mdcrd # ################################################################################ @PROGRAMS @@ -407,4 +405,4 @@ # Additional program executables can be defined here # # -################################################################################ +################################################################################ Index: src/mm_pbsa/Examples/06_MMPBSA_Decomp_Pair/ras_raf_II_wt_com.all.out.save =================================================================== --- src/mm_pbsa/Examples/06_MMPBSA_Decomp_Pair/ras_raf_II_wt_com.all.out.save (original copy) +++ src/mm_pbsa/Examples/06_MMPBSA_Decomp_Pair/ras_raf_II_wt_com.all.out.save (working copy) @@ -1,6 +1,10 @@ MM GB MS +PB_SURFTEN 0.00542 +PB_SURFOFF 0.92 +GB_SURFTEN 0.0072 +GB_SURFOFF 0.00 1 TDC 35-> 35 0.000 2.261 -2.779 -6.777 859.262 TDC 35-> 36 0.000 -0.861 -7.091 -0.734 -178.056 @@ -538,7 +542,7 @@ TDC 36-> 180 0.000 -1.469 -0.516 0.607 -156.805 TDC 37-> 35 0.000 -0.625 -1.507 0.771 -46.288 TDC 37-> 36 0.000 0.329 -13.436 -1.063 -180.264 -TDC 37-> 37 0.000 0.572 33.908 -62.838 906.372 +TDC 37-> 37 0.000 0.572 33.908 -62.838 906.371 TDC 37-> 38 0.000 -0.727 8.529 -20.070 -139.251 TDC 37-> 39 0.000 -0.212 0.352 -0.445 -8.259 TDC 37-> 40 0.000 -0.042 0.232 -0.281 0.000 @@ -1525,1019 +1529,3 @@ BDC 180-> 178 0.000 -0.164 -2.577 1.862 -5.258 BDC 180-> 179 0.000 1.549 -8.303 0.275 -109.432 BDC 180-> 180 0.000 1.894 14.088 -2.910 418.400 -4 -TDC 35-> 35 0.000 1.568 -4.247 -6.706 837.264 -TDC 35-> 36 0.000 -0.390 -7.522 -1.119 -170.258 -TDC 35-> 37 0.000 -0.633 -1.253 0.796 -57.526 -TDC 35-> 38 0.000 -0.706 -5.369 4.088 -78.345 -TDC 35-> 39 0.000 -0.018 -0.168 0.112 0.000 -TDC 35-> 40 0.000 -0.035 0.096 -0.132 0.000 -TDC 35-> 41 0.000 -0.001 0.330 -0.331 0.000 -TDC 35-> 175 0.000 0.000 -0.030 0.030 0.000 -TDC 35-> 176 0.000 -0.001 0.294 -0.289 0.000 -TDC 35-> 177 0.000 -0.002 0.020 -0.010 0.000 -TDC 35-> 178 0.000 -0.014 0.782 -0.737 0.000 -TDC 35-> 179 0.000 -0.033 0.344 -0.116 0.000 -TDC 35-> 180 0.000 -0.105 -0.502 0.443 -0.412 -TDC 36-> 35 0.000 -0.390 -7.522 -1.119 -181.976 -TDC 36-> 36 0.000 3.650 16.343 -5.617 864.664 -TDC 36-> 37 0.000 -0.552 -13.370 -0.349 -156.522 -TDC 36-> 38 0.000 -0.243 -2.921 2.277 -9.561 -TDC 36-> 39 0.000 -0.010 -0.126 0.076 0.000 -TDC 36-> 40 0.000 -0.009 0.009 -0.020 0.000 -TDC 36-> 41 0.000 -0.001 0.095 -0.095 0.000 -TDC 36-> 175 0.000 0.000 -0.001 0.001 0.000 -TDC 36-> 176 0.000 -0.001 0.100 -0.097 0.000 -TDC 36-> 177 0.000 -0.002 0.012 -0.005 0.000 -TDC 36-> 178 0.000 -0.027 0.312 -0.239 0.000 -TDC 36-> 179 0.000 -0.069 0.257 -0.006 0.000 -TDC 36-> 180 0.000 -1.417 -0.770 0.652 -148.307 -TDC 37-> 35 0.000 -0.633 -1.253 0.796 -58.570 -TDC 37-> 36 0.000 -0.552 -13.370 -0.349 -169.944 -TDC 37-> 37 0.000 0.792 34.699 -64.115 915.240 -TDC 37-> 38 0.000 -0.702 11.234 -22.177 -146.834 -TDC 37-> 39 0.000 -0.167 0.618 -0.717 -4.283 -TDC 37-> 40 0.000 -0.039 0.313 -0.410 0.000 -TDC 37-> 41 0.000 -0.004 -9.983 9.841 0.000 -TDC 37-> 175 0.000 -0.001 0.478 -0.470 0.000 -TDC 37-> 176 0.000 -0.005 -10.239 10.116 0.000 -TDC 37-> 177 0.000 -0.019 -0.317 0.296 0.000 -TDC 37-> 178 0.000 1.155 -44.602 35.424 -114.327 -TDC 37-> 179 0.000 -0.629 -1.853 -0.120 -27.645 -TDC 37-> 180 0.000 -1.584 -0.464 -0.065 -154.995 -TDC 38-> 35 0.000 -0.706 -5.369 4.088 -72.409 -TDC 38-> 36 0.000 -0.243 -2.921 2.277 -8.336 -TDC 38-> 37 0.000 -0.702 11.234 -22.177 -148.276 -TDC 38-> 38 0.000 0.430 26.660 -56.734 847.438 -TDC 38-> 39 0.000 -0.096 -9.681 -1.387 -96.934 -TDC 38-> 40 0.000 -0.813 -0.413 0.564 -70.986 -TDC 38-> 41 0.000 -0.014 -10.321 10.192 0.000 -TDC 38-> 175 0.000 -0.003 0.707 -0.697 0.000 -TDC 38-> 176 0.000 -0.008 -9.206 9.105 0.000 -TDC 38-> 177 0.000 -0.054 -0.148 0.191 0.000 -TDC 38-> 178 0.000 -0.860 -16.677 15.713 -43.250 -TDC 38-> 179 0.000 -0.442 -11.589 4.021 -83.945 -TDC 38-> 180 0.000 -0.494 0.744 -0.693 -30.461 -TDC 39-> 35 0.000 -0.018 -0.168 0.112 0.000 -TDC 39-> 36 0.000 -0.010 -0.126 0.076 0.000 -TDC 39-> 37 0.000 -0.167 0.618 -0.717 -4.302 -TDC 39-> 38 0.000 -0.096 -9.681 -1.387 -102.988 -TDC 39-> 39 0.000 1.498 18.890 -4.984 778.068 -TDC 39-> 40 0.000 -1.213 -9.695 0.203 -177.982 -TDC 39-> 41 0.000 -0.196 1.271 -1.356 -6.794 -TDC 39-> 175 0.000 -0.026 -0.384 0.324 0.000 -TDC 39-> 176 0.000 -0.126 -0.236 0.064 -9.631 -TDC 39-> 177 0.000 -0.957 -0.131 -0.990 -77.278 -TDC 39-> 178 0.000 -1.130 -1.833 0.097 -150.067 -TDC 39-> 179 0.000 -0.188 -0.159 0.099 -7.319 -TDC 39-> 180 0.000 -0.031 0.027 0.012 0.000 -TDC 40-> 35 0.000 -0.035 0.096 -0.132 0.000 -TDC 40-> 36 0.000 -0.009 0.009 -0.020 0.000 -TDC 40-> 37 0.000 -0.039 0.313 -0.410 0.000 -TDC 40-> 38 0.000 -0.813 -0.413 0.564 -64.946 -TDC 40-> 39 0.000 -1.213 -9.695 0.203 -179.784 -TDC 40-> 40 0.000 4.395 3.191 -3.838 1314.040 -TDC 40-> 41 0.000 0.545 -4.716 0.878 -137.143 -TDC 40-> 175 0.000 -0.059 -0.140 -0.002 0.000 -TDC 40-> 176 0.000 -0.074 -0.245 0.204 -0.109 -TDC 40-> 177 0.000 -0.748 -1.948 0.709 -68.010 -TDC 40-> 178 0.000 -0.171 -0.456 0.588 -1.085 -TDC 40-> 179 0.000 -0.062 0.015 -0.141 0.000 -TDC 40-> 180 0.000 -0.014 -0.021 0.053 0.000 -TDC 41-> 35 0.000 -0.001 0.330 -0.331 0.000 -TDC 41-> 36 0.000 -0.001 0.095 -0.095 0.000 -TDC 41-> 37 0.000 -0.004 -9.983 9.841 0.000 -TDC 41-> 38 0.000 -0.014 -10.321 10.192 0.000 -TDC 41-> 39 0.000 -0.196 1.271 -1.356 -7.145 -TDC 41-> 40 0.000 0.545 -4.716 0.878 -138.529 -TDC 41-> 41 0.000 2.030 -112.220 -61.185 1278.910 -TDC 41-> 175 0.000 -0.846 -15.148 7.807 -191.363 -TDC 41-> 176 0.000 -1.738 27.873 -28.009 -191.396 -TDC 41-> 177 0.000 -1.136 0.352 -0.314 -112.249 -TDC 41-> 178 0.000 -0.041 12.649 -12.499 0.000 -TDC 41-> 179 0.000 -0.006 0.079 -0.088 0.000 -TDC 41-> 180 0.000 -0.002 -0.042 0.046 0.000 -TDC 175-> 35 0.000 0.000 -0.030 0.030 0.000 -TDC 175-> 36 0.000 0.000 -0.001 0.001 0.000 -TDC 175-> 37 0.000 -0.001 0.478 -0.470 0.000 -TDC 175-> 38 0.000 -0.003 0.707 -0.697 0.000 -TDC 175-> 39 0.000 -0.026 -0.384 0.324 0.000 -TDC 175-> 40 0.000 -0.059 -0.140 -0.002 0.000 -TDC 175-> 41 0.000 -0.846 -15.148 7.807 -177.039 -TDC 175-> 175 0.000 0.179 -53.622 -17.067 676.378 -TDC 175-> 176 0.000 -0.240 -4.040 -1.281 -131.349 -TDC 175-> 177 0.000 -0.220 -0.304 -0.109 -105.777 -TDC 175-> 178 0.000 -0.029 -0.644 0.645 0.000 -TDC 175-> 179 0.000 -0.005 -0.048 0.049 0.000 -TDC 175-> 180 0.000 -0.001 0.020 -0.021 0.000 -TDC 176-> 35 0.000 -0.001 0.294 -0.289 0.000 -TDC 176-> 36 0.000 -0.001 0.100 -0.097 0.000 -TDC 176-> 37 0.000 -0.005 -10.239 10.116 0.000 -TDC 176-> 38 0.000 -0.008 -9.206 9.105 0.000 -TDC 176-> 39 0.000 -0.126 -0.236 0.064 -9.109 -TDC 176-> 40 0.000 -0.074 -0.245 0.204 -0.126 -TDC 176-> 41 0.000 -1.738 27.873 -28.009 -191.919 -TDC 176-> 175 0.000 -0.240 -4.040 -1.281 -132.338 -TDC 176-> 176 0.000 1.294 56.745 -76.566 739.701 -TDC 176-> 177 0.000 -0.190 -15.652 0.000 -140.179 -TDC 176-> 178 0.000 -0.179 13.460 -13.522 -4.565 -TDC 176-> 179 0.000 -0.010 -0.095 0.075 0.000 -TDC 176-> 180 0.000 -0.002 0.009 -0.018 0.000 -TDC 177-> 35 0.000 -0.002 0.020 -0.010 0.000 -TDC 177-> 36 0.000 -0.002 0.012 -0.005 0.000 -TDC 177-> 37 0.000 -0.019 -0.317 0.296 0.000 -TDC 177-> 38 0.000 -0.054 -0.148 0.191 0.000 -TDC 177-> 39 0.000 -0.957 -0.131 -0.990 -81.037 -TDC 177-> 40 0.000 -0.748 -1.948 0.709 -61.631 -TDC 177-> 41 0.000 -1.136 0.352 -0.314 -107.648 -TDC 177-> 175 0.000 -0.220 -0.304 -0.109 -105.543 -TDC 177-> 176 0.000 -0.190 -15.652 0.000 -159.317 -TDC 177-> 177 0.000 1.504 -45.065 -8.171 1059.490 -TDC 177-> 178 0.000 -0.660 -3.112 -0.423 -119.345 -TDC 177-> 179 0.000 -0.139 -0.127 -0.002 -2.937 -TDC 177-> 180 0.000 -0.013 -0.023 -0.015 0.000 -TDC 178-> 35 0.000 -0.014 0.782 -0.737 0.000 -TDC 178-> 36 0.000 -0.027 0.312 -0.239 0.000 -TDC 178-> 37 0.000 1.155 -44.602 35.424 -119.281 -TDC 178-> 38 0.000 -0.860 -16.677 15.713 -42.634 -TDC 178-> 39 0.000 -1.130 -1.833 0.097 -151.668 -TDC 178-> 40 0.000 -0.171 -0.456 0.588 -1.238 -TDC 178-> 41 0.000 -0.041 12.649 -12.499 0.000 -TDC 178-> 175 0.000 -0.029 -0.644 0.645 0.000 -TDC 178-> 176 0.000 -0.179 13.460 -13.522 -4.813 -TDC 178-> 177 0.000 -0.660 -3.112 -0.423 -126.382 -TDC 178-> 178 0.000 0.794 -115.263 -60.971 1166.065 -TDC 178-> 179 0.000 -0.467 -17.055 0.999 -132.648 -TDC 178-> 180 0.000 -0.301 -0.257 0.010 -15.626 -TDC 179-> 35 0.000 -0.033 0.344 -0.116 0.000 -TDC 179-> 36 0.000 -0.069 0.257 -0.006 0.000 -TDC 179-> 37 0.000 -0.629 -1.853 -0.120 -28.440 -TDC 179-> 38 0.000 -0.442 -11.589 4.021 -91.875 -TDC 179-> 39 0.000 -0.188 -0.159 0.099 -7.122 -TDC 179-> 40 0.000 -0.062 0.015 -0.141 0.000 -TDC 179-> 41 0.000 -0.006 0.079 -0.088 0.000 -TDC 179-> 175 0.000 -0.005 -0.048 0.049 0.000 -TDC 179-> 176 0.000 -0.010 -0.095 0.075 0.000 -TDC 179-> 177 0.000 -0.139 -0.127 -0.002 -2.886 -TDC 179-> 178 0.000 -0.467 -17.055 0.999 -139.591 -TDC 179-> 179 0.000 1.337 -6.300 -2.887 922.056 -TDC 179-> 180 0.000 0.354 -9.058 0.262 -150.579 -TDC 180-> 35 0.000 -0.105 -0.502 0.443 -0.387 -TDC 180-> 36 0.000 -1.417 -0.770 0.652 -143.473 -TDC 180-> 37 0.000 -1.584 -0.464 -0.065 -158.847 -TDC 180-> 38 0.000 -0.494 0.744 -0.693 -33.742 -TDC 180-> 39 0.000 -0.031 0.027 0.012 0.000 -TDC 180-> 40 0.000 -0.014 -0.021 0.053 0.000 -TDC 180-> 41 0.000 -0.002 -0.042 0.046 0.000 -TDC 180-> 175 0.000 -0.001 0.020 -0.021 0.000 -TDC 180-> 176 0.000 -0.002 0.009 -0.018 0.000 -TDC 180-> 177 0.000 -0.013 -0.023 -0.015 0.000 -TDC 180-> 178 0.000 -0.301 -0.257 0.010 -15.765 -TDC 180-> 179 0.000 0.354 -9.058 0.262 -159.696 -TDC 180-> 180 0.000 4.413 -1.776 -3.023 999.879 -SDC 35-> 35 0.000 0.717 -18.924 -2.111 455.633 -SDC 35-> 36 0.000 -0.297 1.346 -0.153 -56.456 -SDC 35-> 37 0.000 -0.387 -1.501 1.334 -45.289 -SDC 35-> 38 0.000 -0.591 -3.678 3.073 -70.458 -SDC 35-> 39 0.000 -0.014 -0.106 0.087 0.000 -SDC 35-> 40 0.000 -0.028 0.057 -0.075 0.000 -SDC 35-> 41 0.000 -0.001 0.499 -0.496 0.000 -SDC 35-> 175 0.000 0.000 -0.028 0.028 0.000 -SDC 35-> 176 0.000 0.000 0.473 -0.466 0.000 -SDC 35-> 177 0.000 -0.002 0.013 -0.007 0.000 -SDC 35-> 178 0.000 -0.010 0.971 -0.947 0.000 -SDC 35-> 179 0.000 -0.021 0.197 -0.126 0.000 -SDC 35-> 180 0.000 -0.047 -0.198 0.198 0.000 -SDC 36-> 35 0.000 -0.655 -0.249 0.076 -56.126 -SDC 36-> 36 0.000 2.858 -1.238 -0.116 519.984 -SDC 36-> 37 0.000 -0.529 -1.591 1.916 -58.051 -SDC 36-> 38 0.000 -0.066 -2.146 1.901 -0.146 -SDC 36-> 39 0.000 -0.004 -0.059 0.043 0.000 -SDC 36-> 40 0.000 -0.003 0.014 -0.026 0.000 -SDC 36-> 41 0.000 0.000 0.676 -0.669 0.000 -SDC 36-> 175 0.000 0.000 -0.030 0.030 0.000 -SDC 36-> 176 0.000 0.000 0.655 -0.646 0.000 -SDC 36-> 177 0.000 -0.001 0.007 -0.001 0.000 -SDC 36-> 178 0.000 -0.013 1.336 -1.292 0.000 -SDC 36-> 179 0.000 -0.041 0.085 0.013 0.000 -SDC 36-> 180 0.000 -1.102 -0.399 0.211 -128.597 -SDC 37-> 35 0.000 -0.072 -0.857 0.914 -1.844 -SDC 37-> 36 0.000 -0.501 -0.132 -0.145 -56.411 -SDC 37-> 37 0.000 0.622 11.024 -58.722 492.698 -SDC 37-> 38 0.000 -0.471 17.191 -16.778 -41.370 -SDC 37-> 39 0.000 -0.071 0.477 -0.401 -1.244 -SDC 37-> 40 0.000 -0.012 0.248 -0.243 0.000 -SDC 37-> 41 0.000 -0.002 -9.001 8.888 0.000 -SDC 37-> 175 0.000 -0.001 0.451 -0.445 0.000 -SDC 37-> 176 0.000 -0.003 -9.214 9.093 0.000 -SDC 37-> 177 0.000 -0.011 -0.271 0.224 0.000 -SDC 37-> 178 0.000 1.337 -42.075 33.071 -108.274 -SDC 37-> 179 0.000 -0.174 0.271 -0.322 -7.338 -SDC 37-> 180 0.000 -0.658 0.020 -0.143 -82.257 -SDC 38-> 35 0.000 -0.471 -4.860 4.023 -55.437 -SDC 38-> 36 0.000 -0.127 -2.555 2.415 -4.824 -SDC 38-> 37 0.000 -0.575 19.650 -18.630 -44.152 -SDC 38-> 38 0.000 0.154 4.679 -52.906 399.393 -SDC 38-> 39 0.000 -0.323 2.110 -1.834 -23.976 -SDC 38-> 40 0.000 -0.446 0.003 0.357 -51.858 -SDC 38-> 41 0.000 -0.004 -8.810 8.709 0.000 -SDC 38-> 175 0.000 -0.001 0.589 -0.582 0.000 -SDC 38-> 176 0.000 -0.002 -7.937 7.832 0.000 -SDC 38-> 177 0.000 -0.020 -0.236 0.145 0.000 -SDC 38-> 178 0.000 -0.284 -12.915 12.837 -7.916 -SDC 38-> 179 0.000 -0.123 -11.506 4.083 -60.287 -SDC 38-> 180 0.000 -0.329 0.632 -0.484 -21.109 -SDC 39-> 35 0.000 -0.003 0.015 -0.014 0.000 -SDC 39-> 36 0.000 -0.003 -0.028 0.028 0.000 -SDC 39-> 37 0.000 -0.046 -0.496 0.492 -0.515 -SDC 39-> 38 0.000 -0.313 -1.957 0.706 -22.347 -SDC 39-> 39 0.000 0.608 2.369 -2.859 316.853 -SDC 39-> 40 0.000 -0.228 0.649 0.305 -41.850 -SDC 39-> 41 0.000 -0.069 1.641 -1.603 -3.297 -SDC 39-> 175 0.000 -0.012 -0.339 0.329 0.000 -SDC 39-> 176 0.000 -0.091 0.370 -0.499 -9.631 -SDC 39-> 177 0.000 -0.399 -0.614 -0.546 -47.685 -SDC 39-> 178 0.000 -0.383 -0.094 -0.723 -92.328 -SDC 39-> 179 0.000 -0.052 0.114 0.007 -0.324 -SDC 39-> 180 0.000 -0.009 0.000 0.033 0.000 -SDC 40-> 35 0.000 -0.033 0.133 -0.153 0.000 -SDC 40-> 36 0.000 -0.007 0.013 -0.014 0.000 -SDC 40-> 37 0.000 -0.030 -0.402 0.335 0.000 -SDC 40-> 38 0.000 -0.709 -1.079 1.192 -61.769 -SDC 40-> 39 0.000 -1.137 0.879 -0.347 -81.085 -SDC 40-> 40 0.000 3.884 -15.337 -2.721 892.056 -SDC 40-> 41 0.000 -0.310 0.330 -0.290 -32.388 -SDC 40-> 175 0.000 -0.015 -0.053 0.052 0.000 -SDC 40-> 176 0.000 -0.014 0.235 -0.259 0.000 -SDC 40-> 177 0.000 -0.294 -0.091 0.102 -13.146 -SDC 40-> 178 0.000 -0.082 0.476 -0.372 0.000 -SDC 40-> 179 0.000 -0.050 0.043 -0.142 0.000 -SDC 40-> 180 0.000 -0.011 -0.031 0.054 0.000 -SDC 41-> 35 0.000 -0.001 0.363 -0.359 0.000 -SDC 41-> 36 0.000 0.000 0.114 -0.113 0.000 -SDC 41-> 37 0.000 -0.002 -10.478 10.348 0.000 -SDC 41-> 38 0.000 -0.007 -11.019 10.889 0.000 -SDC 41-> 39 0.000 -0.090 1.511 -1.352 -3.841 -SDC 41-> 40 0.000 -0.209 -0.537 0.566 -45.614 -SDC 41-> 41 0.000 1.518 -128.983 -58.086 885.290 -SDC 41-> 175 0.000 -0.696 -15.518 7.999 -186.084 -SDC 41-> 176 0.000 -1.693 28.231 -28.385 -191.396 -SDC 41-> 177 0.000 -0.623 0.751 -0.621 -71.138 -SDC 41-> 178 0.000 -0.029 13.210 -13.093 0.000 -SDC 41-> 179 0.000 -0.003 0.100 -0.102 0.000 -SDC 41-> 180 0.000 -0.001 -0.046 0.045 0.000 -SDC 175-> 35 0.000 0.000 -0.013 0.013 0.000 -SDC 175-> 36 0.000 0.000 0.002 -0.002 0.000 -SDC 175-> 37 0.000 -0.001 0.313 -0.309 0.000 -SDC 175-> 38 0.000 -0.001 0.342 -0.338 0.000 -SDC 175-> 39 0.000 -0.007 -0.188 0.176 0.000 -SDC 175-> 40 0.000 -0.024 -0.052 -0.007 0.000 -SDC 175-> 41 0.000 -0.157 -11.164 5.580 -115.055 -SDC 175-> 175 0.000 0.475 -73.944 -11.929 304.384 -SDC 175-> 176 0.000 -0.334 -1.225 0.834 -16.891 -SDC 175-> 177 0.000 -0.374 0.244 -0.266 -45.578 -SDC 175-> 178 0.000 -0.007 -0.458 0.459 0.000 -SDC 175-> 179 0.000 -0.001 -0.015 0.015 0.000 -SDC 175-> 180 0.000 0.000 0.008 -0.008 0.000 -SDC 176-> 35 0.000 0.000 0.301 -0.298 0.000 -SDC 176-> 36 0.000 0.000 0.083 -0.082 0.000 -SDC 176-> 37 0.000 -0.002 -10.547 10.415 0.000 -SDC 176-> 38 0.000 -0.002 -9.576 9.457 0.000 -SDC 176-> 39 0.000 -0.015 0.800 -0.789 0.000 -SDC 176-> 40 0.000 -0.014 -0.499 0.494 0.000 -SDC 176-> 41 0.000 -1.008 32.034 -31.615 -147.270 -SDC 176-> 175 0.000 -0.595 -0.643 0.826 -44.810 -SDC 176-> 176 0.000 0.747 39.285 -72.777 384.927 -SDC 176-> 177 0.000 -0.276 -0.077 -0.101 -20.376 -SDC 176-> 178 0.000 -0.029 14.253 -14.097 0.000 -SDC 176-> 179 0.000 -0.002 -0.046 0.044 0.000 -SDC 176-> 180 0.000 -0.001 -0.005 0.004 0.000 -SDC 177-> 35 0.000 -0.001 -0.016 0.016 0.000 -SDC 177-> 36 0.000 -0.001 0.001 -0.001 0.000 -SDC 177-> 37 0.000 -0.006 -0.329 0.332 0.000 -SDC 177-> 38 0.000 -0.028 0.248 -0.245 0.000 -SDC 177-> 39 0.000 -0.653 0.692 -0.692 -43.217 -SDC 177-> 40 0.000 -0.649 -1.746 0.787 -58.942 -SDC 177-> 41 0.000 -0.974 1.437 -1.148 -99.722 -SDC 177-> 175 0.000 0.146 -0.306 -0.196 -91.130 -SDC 177-> 176 0.000 -0.663 1.690 -1.484 -49.771 -SDC 177-> 177 0.000 0.484 -62.949 -6.932 636.224 -SDC 177-> 178 0.000 -0.222 0.671 -0.771 -30.298 -SDC 177-> 179 0.000 -0.037 -0.106 0.097 0.000 -SDC 177-> 180 0.000 -0.004 0.017 -0.022 0.000 -SDC 178-> 35 0.000 -0.008 0.860 -0.836 0.000 -SDC 178-> 36 0.000 -0.019 0.298 -0.253 0.000 -SDC 178-> 37 0.000 1.293 -44.621 35.766 -115.907 -SDC 178-> 38 0.000 -0.317 -17.839 17.649 -21.581 -SDC 178-> 39 0.000 -0.382 -0.771 0.090 -86.137 -SDC 178-> 40 0.000 -0.055 -0.691 0.570 0.000 -SDC 178-> 41 0.000 -0.018 13.582 -13.427 0.000 -SDC 178-> 175 0.000 -0.010 -0.770 0.765 0.000 -SDC 178-> 176 0.000 -0.068 14.391 -14.134 -0.328 -SDC 178-> 177 0.000 -0.493 0.900 -0.424 -36.022 -SDC 178-> 178 0.000 0.505 -131.259 -60.416 737.274 -SDC 178-> 179 0.000 -0.103 -0.582 0.401 -47.778 -SDC 178-> 180 0.000 -0.176 -0.102 0.049 -11.600 -SDC 179-> 35 0.000 -0.016 0.134 -0.085 0.000 -SDC 179-> 36 0.000 -0.024 0.024 0.019 0.000 -SDC 179-> 37 0.000 -0.134 -1.528 1.261 -5.096 -SDC 179-> 38 0.000 0.173 -9.159 3.227 -51.760 -SDC 179-> 39 0.000 -0.050 -0.340 0.117 -1.128 -SDC 179-> 40 0.000 -0.033 -0.085 -0.098 0.000 -SDC 179-> 41 0.000 -0.002 0.849 -0.864 0.000 -SDC 179-> 175 0.000 -0.002 -0.075 0.080 0.000 -SDC 179-> 176 0.000 -0.003 0.772 -0.727 0.000 -SDC 179-> 177 0.000 -0.037 0.113 0.055 0.000 -SDC 179-> 178 0.000 -0.428 -0.335 -1.024 -30.714 -SDC 179-> 179 0.000 0.628 -19.055 -1.718 491.967 -SDC 179-> 180 0.000 -0.277 1.162 0.027 -51.563 -SDC 180-> 35 0.000 -0.038 0.250 0.030 0.000 -SDC 180-> 36 0.000 -0.833 0.367 0.037 -99.683 -SDC 180-> 37 0.000 -1.125 -3.640 2.294 -121.597 -SDC 180-> 38 0.000 -0.145 -2.989 2.152 -5.052 -SDC 180-> 39 0.000 -0.014 -0.122 0.025 0.000 -SDC 180-> 40 0.000 -0.005 -0.010 -0.066 0.000 -SDC 180-> 41 0.000 -0.001 0.952 -0.953 0.000 -SDC 180-> 175 0.000 0.000 -0.040 0.044 0.000 -SDC 180-> 176 0.000 -0.001 0.949 -0.922 0.000 -SDC 180-> 177 0.000 -0.006 0.021 0.036 0.000 -SDC 180-> 178 0.000 -0.166 2.299 -1.895 -12.065 -SDC 180-> 179 0.000 -0.067 -1.231 0.123 -50.963 -SDC 180-> 180 0.000 2.565 -14.869 -0.038 585.803 -BDC 35-> 35 0.000 0.851 14.677 -4.595 381.631 -BDC 35-> 36 0.000 -0.094 -8.869 -0.965 -113.802 -BDC 35-> 37 0.000 -0.247 0.249 -0.538 -12.237 -BDC 35-> 38 0.000 -0.115 -1.691 1.016 -7.887 -BDC 35-> 39 0.000 -0.004 -0.062 0.026 0.000 -BDC 35-> 40 0.000 -0.007 0.039 -0.057 0.000 -BDC 35-> 41 0.000 0.000 -0.169 0.166 0.000 -BDC 35-> 175 0.000 0.000 -0.002 0.002 0.000 -BDC 35-> 176 0.000 0.000 -0.179 0.177 0.000 -BDC 35-> 177 0.000 -0.001 0.007 -0.003 0.000 -BDC 35-> 178 0.000 -0.005 -0.189 0.211 0.000 -BDC 35-> 179 0.000 -0.012 0.147 0.010 0.000 -BDC 35-> 180 0.000 -0.058 -0.304 0.245 -0.412 -BDC 36-> 35 0.000 0.264 -7.273 -1.194 -125.850 -BDC 36-> 36 0.000 0.792 17.581 -5.501 344.680 -BDC 36-> 37 0.000 -0.023 -11.779 -2.266 -98.472 -BDC 36-> 38 0.000 -0.178 -0.775 0.376 -9.415 -BDC 36-> 39 0.000 -0.007 -0.067 0.034 0.000 -BDC 36-> 40 0.000 -0.005 -0.005 0.006 0.000 -BDC 36-> 41 0.000 0.000 -0.581 0.574 0.000 -BDC 36-> 175 0.000 0.000 0.029 -0.028 0.000 -BDC 36-> 176 0.000 0.000 -0.555 0.548 0.000 -BDC 36-> 177 0.000 -0.001 0.006 -0.003 0.000 -BDC 36-> 178 0.000 -0.014 -1.024 1.053 0.000 -BDC 36-> 179 0.000 -0.028 0.173 -0.019 0.000 -BDC 36-> 180 0.000 -0.315 -0.371 0.441 -19.710 -BDC 37-> 35 0.000 -0.561 -0.395 -0.118 -56.726 -BDC 37-> 36 0.000 -0.051 -13.238 -0.204 -113.533 -BDC 37-> 37 0.000 0.171 23.675 -5.393 422.542 -BDC 37-> 38 0.000 -0.231 -5.957 -5.399 -105.464 -BDC 37-> 39 0.000 -0.096 0.141 -0.316 -3.039 -BDC 37-> 40 0.000 -0.026 0.065 -0.167 0.000 -BDC 37-> 41 0.000 -0.002 -0.982 0.953 0.000 -BDC 37-> 175 0.000 -0.001 0.027 -0.025 0.000 -BDC 37-> 176 0.000 -0.001 -1.025 1.023 0.000 -BDC 37-> 177 0.000 -0.007 -0.046 0.072 0.000 -BDC 37-> 178 0.000 -0.181 -2.527 2.354 -6.053 -BDC 37-> 179 0.000 -0.455 -2.124 0.201 -20.307 -BDC 37-> 180 0.000 -0.926 -0.483 0.079 -72.739 -BDC 38-> 35 0.000 -0.235 -0.509 0.065 -16.971 -BDC 38-> 36 0.000 -0.116 -0.366 -0.138 -3.511 -BDC 38-> 37 0.000 -0.127 -8.416 -3.547 -104.124 -BDC 38-> 38 0.000 0.276 21.981 -3.828 448.044 -BDC 38-> 39 0.000 0.226 -11.790 0.447 -72.958 -BDC 38-> 40 0.000 -0.367 -0.416 0.207 -19.128 -BDC 38-> 41 0.000 -0.009 -1.511 1.483 0.000 -BDC 38-> 175 0.000 -0.002 0.118 -0.115 0.000 -BDC 38-> 176 0.000 -0.005 -1.269 1.272 0.000 -BDC 38-> 177 0.000 -0.034 0.088 0.046 0.000 -BDC 38-> 178 0.000 -0.576 -3.762 2.876 -35.334 -BDC 38-> 179 0.000 -0.319 -0.082 -0.062 -23.658 -BDC 38-> 180 0.000 -0.166 0.112 -0.209 -9.351 -BDC 39-> 35 0.000 -0.015 -0.183 0.126 0.000 -BDC 39-> 36 0.000 -0.008 -0.098 0.048 0.000 -BDC 39-> 37 0.000 -0.122 1.115 -1.209 -3.787 -BDC 39-> 38 0.000 0.216 -7.724 -2.093 -80.641 -BDC 39-> 39 0.000 0.890 16.522 -2.125 461.215 -BDC 39-> 40 0.000 -0.985 -10.344 -0.102 -136.132 -BDC 39-> 41 0.000 -0.128 -0.370 0.247 -3.497 -BDC 39-> 175 0.000 -0.014 -0.045 -0.004 0.000 -BDC 39-> 176 0.000 -0.034 -0.606 0.562 0.000 -BDC 39-> 177 0.000 -0.558 0.483 -0.444 -29.593 -BDC 39-> 178 0.000 -0.748 -1.738 0.820 -57.739 -BDC 39-> 179 0.000 -0.136 -0.273 0.092 -6.994 -BDC 39-> 180 0.000 -0.022 0.027 -0.022 0.000 -BDC 40-> 35 0.000 -0.003 -0.037 0.021 0.000 -BDC 40-> 36 0.000 -0.001 -0.004 -0.005 0.000 -BDC 40-> 37 0.000 -0.009 0.715 -0.744 0.000 -BDC 40-> 38 0.000 -0.105 0.666 -0.628 -3.177 -BDC 40-> 39 0.000 -0.077 -10.574 0.550 -98.699 -BDC 40-> 40 0.000 0.510 18.527 -1.118 421.984 -BDC 40-> 41 0.000 0.855 -5.046 1.168 -104.755 -BDC 40-> 175 0.000 -0.044 -0.087 -0.054 0.000 -BDC 40-> 176 0.000 -0.060 -0.479 0.462 -0.109 -BDC 40-> 177 0.000 -0.455 -1.857 0.607 -54.864 -BDC 40-> 178 0.000 -0.089 -0.931 0.960 -1.085 -BDC 40-> 179 0.000 -0.012 -0.028 0.002 0.000 -BDC 40-> 180 0.000 -0.003 0.010 -0.001 0.000 -BDC 41-> 35 0.000 -0.001 -0.033 0.028 0.000 -BDC 41-> 36 0.000 0.000 -0.019 0.018 0.000 -BDC 41-> 37 0.000 -0.001 0.495 -0.507 0.000 -BDC 41-> 38 0.000 -0.007 0.698 -0.696 0.000 -BDC 41-> 39 0.000 -0.106 -0.240 -0.004 -3.303 -BDC 41-> 40 0.000 0.754 -4.179 0.311 -92.916 -BDC 41-> 41 0.000 0.512 16.763 -3.099 393.621 -BDC 41-> 175 0.000 -0.150 0.370 -0.192 -5.279 -BDC 41-> 176 0.000 -0.045 -0.358 0.376 0.000 -BDC 41-> 177 0.000 -0.513 -0.399 0.307 -41.111 -BDC 41-> 178 0.000 -0.012 -0.561 0.594 0.000 -BDC 41-> 179 0.000 -0.002 -0.020 0.014 0.000 -BDC 41-> 180 0.000 -0.001 0.005 0.000 0.000 -BDC 175-> 35 0.000 0.000 -0.017 0.017 0.000 -BDC 175-> 36 0.000 0.000 -0.003 0.003 0.000 -BDC 175-> 37 0.000 -0.001 0.165 -0.160 0.000 -BDC 175-> 38 0.000 -0.002 0.365 -0.359 0.000 -BDC 175-> 39 0.000 -0.018 -0.196 0.148 0.000 -BDC 175-> 40 0.000 -0.035 -0.088 0.004 0.000 -BDC 175-> 41 0.000 -0.689 -3.984 2.227 -61.984 -BDC 175-> 175 0.000 -0.296 20.322 -5.138 371.995 -BDC 175-> 176 0.000 0.094 -2.815 -2.115 -114.459 -BDC 175-> 177 0.000 0.153 -0.547 0.156 -60.199 -BDC 175-> 178 0.000 -0.023 -0.186 0.186 0.000 -BDC 175-> 179 0.000 -0.003 -0.033 0.034 0.000 -BDC 175-> 180 0.000 -0.001 0.012 -0.013 0.000 -BDC 176-> 35 0.000 0.000 -0.007 0.008 0.000 -BDC 176-> 36 0.000 0.000 0.017 -0.015 0.000 -BDC 176-> 37 0.000 -0.003 0.309 -0.299 0.000 -BDC 176-> 38 0.000 -0.006 0.370 -0.353 0.000 -BDC 176-> 39 0.000 -0.111 -1.036 0.852 -9.109 -BDC 176-> 40 0.000 -0.060 0.255 -0.291 -0.126 -BDC 176-> 41 0.000 -0.730 -4.162 3.606 -44.649 -BDC 176-> 175 0.000 0.355 -3.396 -2.107 -87.528 -BDC 176-> 176 0.000 0.548 17.460 -3.789 354.774 -BDC 176-> 177 0.000 0.086 -15.575 0.101 -119.803 -BDC 176-> 178 0.000 -0.151 -0.793 0.575 -4.565 -BDC 176-> 179 0.000 -0.008 -0.050 0.031 0.000 -BDC 176-> 180 0.000 -0.002 0.014 -0.022 0.000 -BDC 177-> 35 0.000 -0.001 0.035 -0.026 0.000 -BDC 177-> 36 0.000 -0.001 0.011 -0.004 0.000 -BDC 177-> 37 0.000 -0.012 0.013 -0.036 0.000 -BDC 177-> 38 0.000 -0.026 -0.397 0.436 0.000 -BDC 177-> 39 0.000 -0.304 -0.823 -0.298 -37.820 -BDC 177-> 40 0.000 -0.100 -0.202 -0.078 -2.690 -BDC 177-> 41 0.000 -0.162 -1.085 0.834 -7.925 -BDC 177-> 175 0.000 -0.366 0.002 0.087 -14.413 -BDC 177-> 176 0.000 0.473 -17.342 1.483 -109.545 -BDC 177-> 177 0.000 1.020 17.884 -1.239 423.265 -BDC 177-> 178 0.000 -0.438 -3.783 0.349 -89.048 -BDC 177-> 179 0.000 -0.102 -0.021 -0.098 -2.937 -BDC 177-> 180 0.000 -0.009 -0.039 0.007 0.000 -BDC 178-> 35 0.000 -0.007 -0.078 0.099 0.000 -BDC 178-> 36 0.000 -0.008 0.015 0.014 0.000 -BDC 178-> 37 0.000 -0.138 0.019 -0.341 -3.374 -BDC 178-> 38 0.000 -0.543 1.162 -1.937 -21.053 -BDC 178-> 39 0.000 -0.748 -1.062 0.007 -65.531 -BDC 178-> 40 0.000 -0.116 0.236 0.019 -1.238 -BDC 178-> 41 0.000 -0.023 -0.933 0.928 0.000 -BDC 178-> 175 0.000 -0.019 0.126 -0.121 0.000 -BDC 178-> 176 0.000 -0.111 -0.931 0.612 -4.484 -BDC 178-> 177 0.000 -0.166 -4.012 0.002 -90.361 -BDC 178-> 178 0.000 0.289 15.996 -0.555 428.791 -BDC 178-> 179 0.000 -0.364 -16.473 0.598 -84.869 -BDC 178-> 180 0.000 -0.125 -0.156 -0.039 -4.026 -BDC 179-> 35 0.000 -0.017 0.211 -0.031 0.000 -BDC 179-> 36 0.000 -0.044 0.233 -0.024 0.000 -BDC 179-> 37 0.000 -0.494 -0.324 -1.382 -23.344 -BDC 179-> 38 0.000 -0.615 -2.430 0.793 -40.115 -BDC 179-> 39 0.000 -0.138 0.181 -0.018 -5.994 -BDC 179-> 40 0.000 -0.029 0.099 -0.043 0.000 -BDC 179-> 41 0.000 -0.004 -0.770 0.776 0.000 -BDC 179-> 175 0.000 -0.003 0.027 -0.031 0.000 -BDC 179-> 176 0.000 -0.007 -0.867 0.802 0.000 -BDC 179-> 177 0.000 -0.102 -0.240 -0.057 -2.886 -BDC 179-> 178 0.000 -0.039 -16.720 2.023 -108.877 -BDC 179-> 179 0.000 0.710 12.755 -1.168 430.089 -BDC 179-> 180 0.000 0.631 -10.220 0.235 -99.016 -BDC 180-> 35 0.000 -0.066 -0.752 0.413 -0.387 -BDC 180-> 36 0.000 -0.584 -1.137 0.615 -43.789 -BDC 180-> 37 0.000 -0.459 3.177 -2.358 -37.251 -BDC 180-> 38 0.000 -0.350 3.733 -2.845 -28.690 -BDC 180-> 39 0.000 -0.017 0.149 -0.014 0.000 -BDC 180-> 40 0.000 -0.009 -0.011 0.119 0.000 -BDC 180-> 41 0.000 -0.001 -0.994 0.999 0.000 -BDC 180-> 175 0.000 -0.001 0.060 -0.064 0.000 -BDC 180-> 176 0.000 -0.001 -0.940 0.904 0.000 -BDC 180-> 177 0.000 -0.007 -0.043 -0.051 0.000 -BDC 180-> 178 0.000 -0.136 -2.556 1.905 -3.700 -BDC 180-> 179 0.000 0.421 -7.827 0.139 -108.733 -BDC 180-> 180 0.000 1.849 13.093 -2.985 414.076 -5 -TDC 35-> 35 0.000 1.767 -5.288 -6.289 834.490 -TDC 35-> 36 0.000 0.181 -7.388 -1.099 -181.437 -TDC 35-> 37 0.000 -0.598 -1.276 0.692 -55.146 -TDC 35-> 38 0.000 -0.519 -4.727 3.872 -62.524 -TDC 35-> 39 0.000 -0.016 -0.132 0.069 0.000 -TDC 35-> 40 0.000 -0.033 0.058 -0.105 0.000 -TDC 35-> 41 0.000 -0.001 0.322 -0.322 0.000 -TDC 35-> 175 0.000 0.000 -0.021 0.021 0.000 -TDC 35-> 176 0.000 -0.001 0.294 -0.289 0.000 -TDC 35-> 177 0.000 -0.002 0.036 -0.027 0.000 -TDC 35-> 178 0.000 -0.013 0.724 -0.688 0.000 -TDC 35-> 179 0.000 -0.030 0.349 -0.134 0.000 -TDC 35-> 180 0.000 -0.108 -0.494 0.484 -0.350 -TDC 36-> 35 0.000 0.181 -7.388 -1.099 -191.240 -TDC 36-> 36 0.000 2.807 15.860 -5.318 891.911 -TDC 36-> 37 0.000 -0.579 -13.483 -0.285 -167.204 -TDC 36-> 38 0.000 -0.235 -2.650 1.920 -8.235 -TDC 36-> 39 0.000 -0.012 -0.124 0.041 0.000 -TDC 36-> 40 0.000 -0.010 -0.010 -0.028 0.000 -TDC 36-> 41 0.000 -0.001 0.101 -0.103 0.000 -TDC 36-> 175 0.000 0.000 0.004 -0.003 0.000 -TDC 36-> 176 0.000 -0.001 0.110 -0.107 0.000 -TDC 36-> 177 0.000 -0.003 0.023 -0.009 0.000 -TDC 36-> 178 0.000 -0.028 0.321 -0.240 0.000 -TDC 36-> 179 0.000 -0.071 0.280 0.020 0.000 -TDC 36-> 180 0.000 -0.895 -0.527 0.547 -164.361 -TDC 37-> 35 0.000 -0.598 -1.276 0.692 -56.702 -TDC 37-> 36 0.000 -0.579 -13.483 -0.285 -181.037 -TDC 37-> 37 0.000 2.417 33.828 -65.485 925.525 -TDC 37-> 38 0.000 -0.624 9.648 -21.174 -149.928 -TDC 37-> 39 0.000 -0.167 0.269 -0.377 -3.740 -TDC 37-> 40 0.000 -0.041 0.393 -0.523 0.000 -TDC 37-> 41 0.000 -0.004 -9.909 9.766 0.000 -TDC 37-> 175 0.000 -0.001 0.340 -0.333 0.000 -TDC 37-> 176 0.000 -0.004 -10.259 10.141 0.000 -TDC 37-> 177 0.000 -0.019 -0.400 0.416 0.000 -TDC 37-> 178 0.000 -1.111 -38.176 34.341 -104.354 -TDC 37-> 179 0.000 -0.655 -2.100 0.042 -29.511 -TDC 37-> 180 0.000 -1.059 -0.672 0.045 -166.314 -TDC 38-> 35 0.000 -0.519 -4.727 3.872 -56.512 -TDC 38-> 36 0.000 -0.235 -2.650 1.920 -7.311 -TDC 38-> 37 0.000 -0.624 9.648 -21.174 -150.126 -TDC 38-> 38 0.000 2.104 24.644 -57.704 846.282 -TDC 38-> 39 0.000 0.505 -10.264 -0.839 -103.215 -TDC 38-> 40 0.000 -0.947 0.678 -0.198 -78.161 -TDC 38-> 41 0.000 -0.015 -10.322 10.188 0.000 -TDC 38-> 175 0.000 -0.003 0.557 -0.546 0.000 -TDC 38-> 176 0.000 -0.007 -9.433 9.336 0.000 -TDC 38-> 177 0.000 -0.064 -0.415 0.512 0.000 -TDC 38-> 178 0.000 -0.995 -16.270 15.390 -50.611 -TDC 38-> 179 0.000 -0.374 -10.964 3.770 -93.362 -TDC 38-> 180 0.000 -0.513 1.222 -1.087 -31.592 -TDC 39-> 35 0.000 -0.016 -0.132 0.069 0.000 -TDC 39-> 36 0.000 -0.012 -0.124 0.041 0.000 -TDC 39-> 37 0.000 -0.167 0.269 -0.377 -3.916 -TDC 39-> 38 0.000 0.505 -10.264 -0.839 -111.038 -TDC 39-> 39 0.000 1.433 18.806 -4.598 793.731 -TDC 39-> 40 0.000 -0.484 -9.660 0.210 -177.187 -TDC 39-> 41 0.000 -0.216 1.018 -1.014 -9.428 -TDC 39-> 175 0.000 -0.022 -0.285 0.237 0.000 -TDC 39-> 176 0.000 -0.088 -0.080 -0.100 -5.533 -TDC 39-> 177 0.000 -1.116 -0.944 -0.874 -78.697 -TDC 39-> 178 0.000 -0.281 -2.184 -0.143 -152.117 -TDC 39-> 179 0.000 -0.210 -0.128 0.006 -9.807 -TDC 39-> 180 0.000 -0.033 0.037 0.002 0.000 -TDC 40-> 35 0.000 -0.033 0.058 -0.105 0.000 -TDC 40-> 36 0.000 -0.010 -0.010 -0.028 0.000 -TDC 40-> 37 0.000 -0.041 0.393 -0.523 0.000 -TDC 40-> 38 0.000 -0.947 0.678 -0.198 -70.307 -TDC 40-> 39 0.000 -0.484 -9.660 0.210 -178.449 -TDC 40-> 40 0.000 4.349 2.943 -3.444 1325.074 -TDC 40-> 41 0.000 -0.192 -4.594 0.648 -131.047 -TDC 40-> 175 0.000 -0.052 -0.230 0.110 0.000 -TDC 40-> 176 0.000 -0.058 -0.189 0.139 0.000 -TDC 40-> 177 0.000 -1.003 -1.953 0.584 -70.906 -TDC 40-> 178 0.000 -0.178 -0.341 0.509 -1.423 -TDC 40-> 179 0.000 -0.071 -0.124 -0.094 0.000 -TDC 40-> 180 0.000 -0.015 -0.007 0.052 0.000 -TDC 41-> 35 0.000 -0.001 0.322 -0.322 0.000 -TDC 41-> 36 0.000 -0.001 0.101 -0.103 0.000 -TDC 41-> 37 0.000 -0.004 -9.909 9.766 0.000 -TDC 41-> 38 0.000 -0.015 -10.322 10.188 0.000 -TDC 41-> 39 0.000 -0.216 1.018 -1.014 -10.065 -TDC 41-> 40 0.000 -0.192 -4.594 0.648 -131.165 -TDC 41-> 41 0.000 1.471 -114.826 -62.067 1309.096 -TDC 41-> 175 0.000 -0.757 -12.719 8.089 -187.535 -TDC 41-> 176 0.000 -1.850 29.061 -29.217 -208.546 -TDC 41-> 177 0.000 -1.209 -0.398 -0.256 -124.079 -TDC 41-> 178 0.000 -0.049 12.892 -12.731 0.000 -TDC 41-> 179 0.000 -0.006 0.142 -0.156 0.000 -TDC 41-> 180 0.000 -0.002 -0.070 0.076 0.000 -TDC 175-> 35 0.000 0.000 -0.021 0.021 0.000 -TDC 175-> 36 0.000 0.000 0.004 -0.003 0.000 -TDC 175-> 37 0.000 -0.001 0.340 -0.333 0.000 -TDC 175-> 38 0.000 -0.003 0.557 -0.546 0.000 -TDC 175-> 39 0.000 -0.022 -0.285 0.237 0.000 -TDC 175-> 40 0.000 -0.052 -0.230 0.110 0.000 -TDC 175-> 41 0.000 -0.757 -12.719 8.089 -173.981 -TDC 175-> 175 0.000 1.770 -52.208 -19.283 667.608 -TDC 175-> 176 0.000 0.603 -3.930 -1.052 -137.362 -TDC 175-> 177 0.000 -1.161 0.130 -0.240 -94.060 -TDC 175-> 178 0.000 -0.027 -0.502 0.478 0.000 -TDC 175-> 179 0.000 -0.004 -0.052 0.053 0.000 -TDC 175-> 180 0.000 -0.001 0.020 -0.022 0.000 -TDC 176-> 35 0.000 -0.001 0.294 -0.289 0.000 -TDC 176-> 36 0.000 -0.001 0.110 -0.107 0.000 -TDC 176-> 37 0.000 -0.004 -10.259 10.141 0.000 -TDC 176-> 38 0.000 -0.007 -9.433 9.336 0.000 -TDC 176-> 39 0.000 -0.088 -0.080 -0.100 -5.576 -TDC 176-> 40 0.000 -0.058 -0.189 0.139 0.000 -TDC 176-> 41 0.000 -1.850 29.061 -29.217 -211.540 -TDC 176-> 175 0.000 0.603 -3.930 -1.052 -137.779 -TDC 176-> 176 0.000 1.299 54.670 -74.277 757.432 -TDC 176-> 177 0.000 -0.649 -15.662 0.046 -126.210 -TDC 176-> 178 0.000 -0.152 13.860 -13.964 -2.767 -TDC 176-> 179 0.000 -0.009 0.002 -0.011 0.000 -TDC 176-> 180 0.000 -0.002 -0.022 0.011 0.000 -TDC 177-> 35 0.000 -0.002 0.036 -0.027 0.000 -TDC 177-> 36 0.000 -0.003 0.023 -0.009 0.000 -TDC 177-> 37 0.000 -0.019 -0.400 0.416 0.000 -TDC 177-> 38 0.000 -0.064 -0.415 0.512 0.000 -TDC 177-> 39 0.000 -1.116 -0.944 -0.874 -83.410 -TDC 177-> 40 0.000 -1.003 -1.953 0.584 -65.891 -TDC 177-> 41 0.000 -1.209 -0.398 -0.256 -117.618 -TDC 177-> 175 0.000 -1.161 0.130 -0.240 -92.675 -TDC 177-> 176 0.000 -0.649 -15.662 0.046 -141.969 -TDC 177-> 177 0.000 2.122 -47.547 -8.489 1046.351 -TDC 177-> 178 0.000 -0.676 -2.975 -0.555 -121.177 -TDC 177-> 179 0.000 -0.131 -0.061 -0.008 -2.669 -TDC 177-> 180 0.000 -0.012 -0.029 -0.023 0.000 -TDC 178-> 35 0.000 -0.013 0.724 -0.688 0.000 -TDC 178-> 36 0.000 -0.028 0.321 -0.240 0.000 -TDC 178-> 37 0.000 -1.111 -38.176 34.341 -106.858 -TDC 178-> 38 0.000 -0.995 -16.270 15.390 -49.855 -TDC 178-> 39 0.000 -0.281 -2.184 -0.143 -152.288 -TDC 178-> 40 0.000 -0.178 -0.341 0.509 -1.481 -TDC 178-> 41 0.000 -0.049 12.892 -12.731 0.000 -TDC 178-> 175 0.000 -0.027 -0.502 0.478 0.000 -TDC 178-> 176 0.000 -0.152 13.860 -13.964 -2.860 -TDC 178-> 177 0.000 -0.676 -2.975 -0.555 -131.286 -TDC 178-> 178 0.000 1.612 -111.944 -63.709 1123.517 -TDC 178-> 179 0.000 -0.408 -16.846 0.470 -130.181 -TDC 178-> 180 0.000 -0.278 -0.290 -0.015 -12.950 -TDC 179-> 35 0.000 -0.030 0.349 -0.134 0.000 -TDC 179-> 36 0.000 -0.071 0.280 0.020 0.000 -TDC 179-> 37 0.000 -0.655 -2.100 0.042 -30.716 -TDC 179-> 38 0.000 -0.374 -10.964 3.770 -102.110 -TDC 179-> 39 0.000 -0.210 -0.128 0.006 -9.627 -TDC 179-> 40 0.000 -0.071 -0.124 -0.094 0.000 -TDC 179-> 41 0.000 -0.006 0.142 -0.156 0.000 -TDC 179-> 175 0.000 -0.004 -0.052 0.053 0.000 -TDC 179-> 176 0.000 -0.009 0.002 -0.011 0.000 -TDC 179-> 177 0.000 -0.131 -0.061 -0.008 -2.727 -TDC 179-> 178 0.000 -0.408 -16.846 0.470 -137.046 -TDC 179-> 179 0.000 0.711 -6.241 -2.912 937.914 -TDC 179-> 180 0.000 0.019 -9.135 0.406 -142.635 -TDC 180-> 35 0.000 -0.108 -0.494 0.484 -0.375 -TDC 180-> 36 0.000 -0.895 -0.527 0.547 -159.018 -TDC 180-> 37 0.000 -1.059 -0.672 0.045 -170.684 -TDC 180-> 38 0.000 -0.513 1.222 -1.087 -33.706 -TDC 180-> 39 0.000 -0.033 0.037 0.002 0.000 -TDC 180-> 40 0.000 -0.015 -0.007 0.052 0.000 -TDC 180-> 41 0.000 -0.002 -0.070 0.076 0.000 -TDC 180-> 175 0.000 -0.001 0.020 -0.022 0.000 -TDC 180-> 176 0.000 -0.002 -0.022 0.011 0.000 -TDC 180-> 177 0.000 -0.012 -0.029 -0.023 0.000 -TDC 180-> 178 0.000 -0.278 -0.290 -0.015 -13.316 -TDC 180-> 179 0.000 0.019 -9.135 0.406 -150.465 -TDC 180-> 180 0.000 3.177 -1.240 -2.740 1010.043 -SDC 35-> 35 0.000 1.053 -19.385 -1.966 451.960 -SDC 35-> 36 0.000 0.120 1.387 -0.092 -66.809 -SDC 35-> 37 0.000 -0.363 -1.555 1.349 -44.503 -SDC 35-> 38 0.000 -0.435 -3.465 3.031 -58.057 -SDC 35-> 39 0.000 -0.013 -0.077 0.055 0.000 -SDC 35-> 40 0.000 -0.026 0.040 -0.064 0.000 -SDC 35-> 41 0.000 -0.001 0.519 -0.516 0.000 -SDC 35-> 175 0.000 0.000 -0.025 0.025 0.000 -SDC 35-> 176 0.000 0.000 0.494 -0.487 0.000 -SDC 35-> 177 0.000 -0.002 0.026 -0.021 0.000 -SDC 35-> 178 0.000 -0.009 0.982 -0.963 0.000 -SDC 35-> 179 0.000 -0.018 0.213 -0.147 0.000 -SDC 35-> 180 0.000 -0.049 -0.175 0.181 0.000 -SDC 36-> 35 0.000 -0.693 -0.252 0.094 -55.587 -SDC 36-> 36 0.000 1.911 -1.295 -0.015 540.587 -SDC 36-> 37 0.000 -0.447 -1.763 1.973 -68.592 -SDC 36-> 38 0.000 -0.067 -2.032 1.810 0.000 -SDC 36-> 39 0.000 -0.004 -0.040 0.016 0.000 -SDC 36-> 40 0.000 -0.004 -0.001 -0.016 0.000 -SDC 36-> 41 0.000 0.000 0.683 -0.676 0.000 -SDC 36-> 175 0.000 0.000 -0.024 0.024 0.000 -SDC 36-> 176 0.000 0.000 0.670 -0.660 0.000 -SDC 36-> 177 0.000 -0.001 0.018 -0.011 0.000 -SDC 36-> 178 0.000 -0.013 1.346 -1.303 0.000 -SDC 36-> 179 0.000 -0.044 0.088 0.014 0.000 -SDC 36-> 180 0.000 -0.568 -0.230 0.152 -144.304 -SDC 37-> 35 0.000 -0.078 -0.822 0.881 -2.051 -SDC 37-> 36 0.000 -0.486 -0.235 -0.071 -67.794 -SDC 37-> 37 0.000 1.442 10.786 -60.688 501.947 -SDC 37-> 38 0.000 -0.463 16.940 -16.494 -43.206 -SDC 37-> 39 0.000 -0.066 0.165 -0.103 -0.609 -SDC 37-> 40 0.000 -0.012 0.309 -0.310 0.000 -SDC 37-> 41 0.000 -0.002 -8.977 8.863 0.000 -SDC 37-> 175 0.000 -0.001 0.335 -0.331 0.000 -SDC 37-> 176 0.000 -0.003 -9.270 9.153 0.000 -SDC 37-> 177 0.000 -0.011 -0.354 0.326 0.000 -SDC 37-> 178 0.000 -0.916 -35.950 32.282 -97.875 -SDC 37-> 179 0.000 -0.180 0.061 -0.108 -7.821 -SDC 37-> 180 0.000 -0.415 -0.094 0.051 -90.326 -SDC 38-> 35 0.000 -0.349 -4.180 3.724 -44.320 -SDC 38-> 36 0.000 -0.107 -2.176 2.106 -3.394 -SDC 38-> 37 0.000 -0.651 18.112 -17.454 -42.599 -SDC 38-> 38 0.000 0.900 3.721 -53.419 398.327 -SDC 38-> 39 0.000 -0.293 1.749 -1.369 -27.681 -SDC 38-> 40 0.000 -0.576 1.088 -0.288 -59.315 -SDC 38-> 41 0.000 -0.005 -8.817 8.729 0.000 -SDC 38-> 175 0.000 -0.001 0.445 -0.442 0.000 -SDC 38-> 176 0.000 -0.002 -8.136 8.023 0.000 -SDC 38-> 177 0.000 -0.023 -0.524 0.374 0.000 -SDC 38-> 178 0.000 -0.352 -12.014 12.417 -9.630 -SDC 38-> 179 0.000 -0.059 -10.891 3.720 -63.417 -SDC 38-> 180 0.000 -0.310 1.147 -0.883 -20.324 -SDC 39-> 35 0.000 -0.003 0.030 -0.025 0.000 -SDC 39-> 36 0.000 -0.003 -0.025 0.031 0.000 -SDC 39-> 37 0.000 -0.047 -0.725 0.723 -0.434 -SDC 39-> 38 0.000 -0.162 -2.269 0.856 -26.738 -SDC 39-> 39 0.000 0.556 2.323 -3.217 325.453 -SDC 39-> 40 0.000 -0.319 0.936 0.122 -39.574 -SDC 39-> 41 0.000 -0.078 1.442 -1.377 -5.257 -SDC 39-> 175 0.000 -0.010 -0.235 0.216 0.000 -SDC 39-> 176 0.000 -0.061 0.508 -0.638 -5.533 -SDC 39-> 177 0.000 -0.502 -1.201 -0.521 -45.611 -SDC 39-> 178 0.000 -0.225 -0.117 -0.978 -94.497 -SDC 39-> 179 0.000 -0.052 0.097 -0.003 -0.439 -SDC 39-> 180 0.000 -0.009 0.000 0.034 0.000 -SDC 40-> 35 0.000 -0.030 0.099 -0.123 0.000 -SDC 40-> 36 0.000 -0.008 -0.008 -0.006 0.000 -SDC 40-> 37 0.000 -0.032 -0.197 0.116 0.000 -SDC 40-> 38 0.000 -0.831 -0.094 0.466 -66.807 -SDC 40-> 39 0.000 -1.095 1.149 -0.240 -82.315 -SDC 40-> 40 0.000 3.600 -15.047 -2.507 901.894 -SDC 40-> 41 0.000 -0.303 0.162 -0.111 -31.823 -SDC 40-> 175 0.000 -0.014 -0.041 0.033 0.000 -SDC 40-> 176 0.000 -0.012 0.153 -0.179 0.000 -SDC 40-> 177 0.000 -0.323 -0.115 0.096 -14.940 -SDC 40-> 178 0.000 -0.088 0.354 -0.206 0.000 -SDC 40-> 179 0.000 -0.058 -0.067 -0.103 0.000 -SDC 40-> 180 0.000 -0.012 -0.022 0.056 0.000 -SDC 41-> 35 0.000 -0.001 0.357 -0.352 0.000 -SDC 41-> 36 0.000 -0.001 0.121 -0.120 0.000 -SDC 41-> 37 0.000 -0.002 -10.412 10.283 0.000 -SDC 41-> 38 0.000 -0.007 -11.092 10.967 0.000 -SDC 41-> 39 0.000 -0.096 1.181 -1.073 -6.171 -SDC 41-> 40 0.000 -0.546 0.055 0.147 -39.368 -SDC 41-> 41 0.000 0.926 -131.503 -58.780 910.538 -SDC 41-> 175 0.000 -0.574 -12.945 8.226 -178.053 -SDC 41-> 176 0.000 -1.799 29.373 -29.572 -208.546 -SDC 41-> 177 0.000 -0.627 0.473 -0.439 -67.279 -SDC 41-> 178 0.000 -0.034 13.452 -13.337 0.000 -SDC 41-> 179 0.000 -0.004 0.171 -0.172 0.000 -SDC 41-> 180 0.000 -0.001 -0.080 0.078 0.000 -SDC 175-> 35 0.000 0.000 -0.010 0.010 0.000 -SDC 175-> 36 0.000 0.000 0.003 -0.003 0.000 -SDC 175-> 37 0.000 -0.001 0.231 -0.229 0.000 -SDC 175-> 38 0.000 -0.001 0.288 -0.284 0.000 -SDC 175-> 39 0.000 -0.008 -0.149 0.143 0.000 -SDC 175-> 40 0.000 -0.027 -0.117 0.072 0.000 -SDC 175-> 41 0.000 -1.150 -6.873 5.106 -108.475 -SDC 175-> 175 0.000 1.009 -72.728 -14.176 307.725 -SDC 175-> 176 0.000 -0.327 -1.021 0.517 -16.789 -SDC 175-> 177 0.000 -0.419 0.427 -0.372 -50.843 -SDC 175-> 178 0.000 -0.007 -0.350 0.344 0.000 -SDC 175-> 179 0.000 -0.002 -0.021 0.021 0.000 -SDC 175-> 180 0.000 0.000 0.009 -0.009 0.000 -SDC 176-> 35 0.000 0.000 0.294 -0.291 0.000 -SDC 176-> 36 0.000 0.000 0.091 -0.090 0.000 -SDC 176-> 37 0.000 -0.001 -10.421 10.291 0.000 -SDC 176-> 38 0.000 -0.002 -9.657 9.538 0.000 -SDC 176-> 39 0.000 -0.012 0.719 -0.709 0.000 -SDC 176-> 40 0.000 -0.011 -0.243 0.244 0.000 -SDC 176-> 41 0.000 -1.118 34.022 -33.641 -163.010 -SDC 176-> 175 0.000 -0.205 -1.266 1.350 -50.083 -SDC 176-> 176 0.000 1.127 38.224 -71.145 405.009 -SDC 176-> 177 0.000 -0.226 -0.185 0.027 -14.963 -SDC 176-> 178 0.000 -0.026 14.466 -14.304 0.000 -SDC 176-> 179 0.000 -0.002 0.042 -0.042 0.000 -SDC 176-> 180 0.000 -0.001 -0.030 0.030 0.000 -SDC 177-> 35 0.000 -0.001 -0.001 0.002 0.000 -SDC 177-> 36 0.000 -0.001 0.009 -0.007 0.000 -SDC 177-> 37 0.000 -0.007 -0.479 0.485 0.000 -SDC 177-> 38 0.000 -0.033 0.013 0.002 0.000 -SDC 177-> 39 0.000 -0.715 0.252 -0.493 -45.350 -SDC 177-> 40 0.000 -0.897 -1.759 0.673 -62.378 -SDC 177-> 41 0.000 -0.985 0.892 -1.271 -103.558 -SDC 177-> 175 0.000 -0.801 0.165 -0.262 -76.810 -SDC 177-> 176 0.000 -0.580 1.789 -1.507 -36.495 -SDC 177-> 177 0.000 0.980 -64.849 -6.680 633.273 -SDC 177-> 178 0.000 -0.145 0.746 -0.931 -31.760 -SDC 177-> 179 0.000 -0.039 -0.071 0.068 0.000 -SDC 177-> 180 0.000 -0.004 0.011 -0.022 0.000 -SDC 178-> 35 0.000 -0.007 0.806 -0.786 0.000 -SDC 178-> 36 0.000 -0.019 0.313 -0.268 0.000 -SDC 178-> 37 0.000 -0.950 -37.810 34.383 -102.397 -SDC 178-> 38 0.000 -0.340 -17.556 17.419 -22.659 -SDC 178-> 39 0.000 -0.366 -0.195 -0.421 -82.666 -SDC 178-> 40 0.000 -0.053 -0.626 0.508 0.000 -SDC 178-> 41 0.000 -0.022 13.932 -13.773 0.000 -SDC 178-> 175 0.000 -0.010 -0.613 0.611 0.000 -SDC 178-> 176 0.000 -0.062 14.924 -14.673 0.000 -SDC 178-> 177 0.000 -0.494 0.962 -0.480 -41.663 -SDC 178-> 178 0.000 1.186 -127.852 -63.174 699.259 -SDC 178-> 179 0.000 -0.203 -0.068 -0.027 -44.138 -SDC 178-> 180 0.000 -0.149 -0.114 0.031 -8.742 -SDC 179-> 35 0.000 -0.014 0.168 -0.101 0.000 -SDC 179-> 36 0.000 -0.025 0.074 0.010 0.000 -SDC 179-> 37 0.000 -0.151 -1.687 1.310 -6.067 -SDC 179-> 38 0.000 0.140 -8.932 3.159 -58.400 -SDC 179-> 39 0.000 -0.060 -0.266 0.004 -2.479 -SDC 179-> 40 0.000 -0.039 -0.177 -0.093 0.000 -SDC 179-> 41 0.000 -0.003 0.857 -0.878 0.000 -SDC 179-> 175 0.000 -0.002 -0.052 0.061 0.000 -SDC 179-> 176 0.000 -0.003 0.807 -0.759 0.000 -SDC 179-> 177 0.000 -0.039 0.165 0.046 0.000 -SDC 179-> 178 0.000 -0.442 -0.339 -1.143 -32.848 -SDC 179-> 179 0.000 0.342 -18.793 -1.769 504.885 -SDC 179-> 180 0.000 -0.234 1.145 0.019 -46.073 -SDC 180-> 35 0.000 -0.043 0.254 0.026 0.000 -SDC 180-> 36 0.000 -0.337 0.382 0.064 -115.038 -SDC 180-> 37 0.000 -0.852 -3.651 2.346 -128.926 -SDC 180-> 38 0.000 -0.155 -2.870 2.163 -5.319 -SDC 180-> 39 0.000 -0.014 -0.092 -0.006 0.000 -SDC 180-> 40 0.000 -0.005 -0.031 -0.054 0.000 -SDC 180-> 41 0.000 -0.001 0.943 -0.944 0.000 -SDC 180-> 175 0.000 0.000 -0.026 0.030 0.000 -SDC 180-> 176 0.000 -0.001 0.951 -0.928 0.000 -SDC 180-> 177 0.000 -0.005 0.038 0.017 0.000 -SDC 180-> 178 0.000 -0.145 2.203 -1.908 -9.877 -SDC 180-> 179 0.000 -0.469 -1.224 0.136 -46.902 -SDC 180-> 180 0.000 1.796 -14.709 0.029 596.251 -BDC 35-> 35 0.000 0.714 14.097 -4.324 382.530 -BDC 35-> 36 0.000 0.061 -8.775 -1.007 -114.628 -BDC 35-> 37 0.000 -0.235 0.279 -0.657 -10.643 -BDC 35-> 38 0.000 -0.085 -1.262 0.841 -4.467 -BDC 35-> 39 0.000 -0.004 -0.055 0.014 0.000 -BDC 35-> 40 0.000 -0.007 0.018 -0.041 0.000 -BDC 35-> 41 0.000 0.000 -0.197 0.193 0.000 -BDC 35-> 175 0.000 0.000 0.004 -0.004 0.000 -BDC 35-> 176 0.000 0.000 -0.200 0.198 0.000 -BDC 35-> 177 0.000 -0.001 0.009 -0.006 0.000 -BDC 35-> 178 0.000 -0.004 -0.258 0.274 0.000 -BDC 35-> 179 0.000 -0.011 0.136 0.012 0.000 -BDC 35-> 180 0.000 -0.059 -0.319 0.302 -0.350 -BDC 36-> 35 0.000 0.874 -7.136 -1.192 -135.653 -BDC 36-> 36 0.000 0.896 17.155 -5.303 351.324 -BDC 36-> 37 0.000 -0.132 -11.720 -2.259 -98.612 -BDC 36-> 38 0.000 -0.168 -0.618 0.110 -8.235 -BDC 36-> 39 0.000 -0.007 -0.084 0.025 0.000 -BDC 36-> 40 0.000 -0.006 -0.009 -0.011 0.000 -BDC 36-> 41 0.000 0.000 -0.581 0.573 0.000 -BDC 36-> 175 0.000 0.000 0.028 -0.027 0.000 -BDC 36-> 176 0.000 0.000 -0.559 0.553 0.000 -BDC 36-> 177 0.000 -0.001 0.005 0.002 0.000 -BDC 36-> 178 0.000 -0.014 -1.026 1.063 0.000 -BDC 36-> 179 0.000 -0.027 0.193 0.006 0.000 -BDC 36-> 180 0.000 -0.326 -0.298 0.394 -20.058 -BDC 37-> 35 0.000 -0.520 -0.454 -0.189 -54.651 -BDC 37-> 36 0.000 -0.092 -13.248 -0.214 -113.243 -BDC 37-> 37 0.000 0.974 23.042 -4.797 423.578 -BDC 37-> 38 0.000 -0.162 -7.292 -4.680 -106.722 -BDC 37-> 39 0.000 -0.102 0.104 -0.274 -3.131 -BDC 37-> 40 0.000 -0.029 0.084 -0.213 0.000 -BDC 37-> 41 0.000 -0.002 -0.932 0.902 0.000 -BDC 37-> 175 0.000 -0.001 0.005 -0.001 0.000 -BDC 37-> 176 0.000 -0.001 -0.990 0.989 0.000 -BDC 37-> 177 0.000 -0.008 -0.046 0.091 0.000 -BDC 37-> 178 0.000 -0.194 -2.226 2.060 -6.479 -BDC 37-> 179 0.000 -0.475 -2.160 0.150 -21.691 -BDC 37-> 180 0.000 -0.645 -0.578 -0.007 -75.987 -BDC 38-> 35 0.000 -0.171 -0.546 0.148 -12.193 -BDC 38-> 36 0.000 -0.128 -0.474 -0.186 -3.917 -BDC 38-> 37 0.000 0.026 -8.464 -3.719 -107.528 -BDC 38-> 38 0.000 1.204 20.923 -4.285 447.955 -BDC 38-> 39 0.000 0.799 -12.013 0.529 -75.535 -BDC 38-> 40 0.000 -0.371 -0.410 0.090 -18.846 -BDC 38-> 41 0.000 -0.010 -1.504 1.459 0.000 -BDC 38-> 175 0.000 -0.002 0.112 -0.103 0.000 -BDC 38-> 176 0.000 -0.005 -1.297 1.313 0.000 -BDC 38-> 177 0.000 -0.041 0.108 0.138 0.000 -BDC 38-> 178 0.000 -0.643 -4.256 2.973 -40.981 -BDC 38-> 179 0.000 -0.315 -0.073 0.051 -29.945 -BDC 38-> 180 0.000 -0.203 0.074 -0.204 -11.267 -BDC 39-> 35 0.000 -0.013 -0.161 0.094 0.000 -BDC 39-> 36 0.000 -0.008 -0.099 0.010 0.000 -BDC 39-> 37 0.000 -0.120 0.995 -1.100 -3.482 -BDC 39-> 38 0.000 0.668 -7.995 -1.695 -84.299 -BDC 39-> 39 0.000 0.876 16.483 -1.381 468.277 -BDC 39-> 40 0.000 -0.164 -10.596 0.088 -137.613 -BDC 39-> 41 0.000 -0.138 -0.424 0.363 -4.171 -BDC 39-> 175 0.000 -0.012 -0.050 0.021 0.000 -BDC 39-> 176 0.000 -0.026 -0.588 0.539 0.000 -BDC 39-> 177 0.000 -0.614 0.256 -0.353 -33.086 -BDC 39-> 178 0.000 -0.056 -2.066 0.835 -57.620 -BDC 39-> 179 0.000 -0.158 -0.225 0.009 -9.368 -BDC 39-> 180 0.000 -0.023 0.037 -0.032 0.000 -BDC 40-> 35 0.000 -0.002 -0.040 0.019 0.000 -BDC 40-> 36 0.000 -0.001 -0.002 -0.022 0.000 -BDC 40-> 37 0.000 -0.009 0.591 -0.638 0.000 -BDC 40-> 38 0.000 -0.116 0.772 -0.664 -3.500 -BDC 40-> 39 0.000 0.611 -10.809 0.451 -96.134 -BDC 40-> 40 0.000 0.749 17.990 -0.936 423.180 -BDC 40-> 41 0.000 0.111 -4.756 0.759 -99.225 -BDC 40-> 175 0.000 -0.037 -0.190 0.077 0.000 -BDC 40-> 176 0.000 -0.046 -0.342 0.318 0.000 -BDC 40-> 177 0.000 -0.680 -1.838 0.489 -55.966 -BDC 40-> 178 0.000 -0.091 -0.695 0.714 -1.423 -BDC 40-> 179 0.000 -0.013 -0.057 0.010 0.000 -BDC 40-> 180 0.000 -0.003 0.015 -0.004 0.000 -BDC 41-> 35 0.000 -0.001 -0.035 0.030 0.000 -BDC 41-> 36 0.000 0.000 -0.020 0.016 0.000 -BDC 41-> 37 0.000 -0.002 0.503 -0.518 0.000 -BDC 41-> 38 0.000 -0.008 0.770 -0.779 0.000 -BDC 41-> 39 0.000 -0.120 -0.163 0.059 -3.894 -BDC 41-> 40 0.000 0.355 -4.649 0.501 -91.797 -BDC 41-> 41 0.000 0.545 16.677 -3.286 398.558 -BDC 41-> 175 0.000 -0.184 0.226 -0.137 -9.481 -BDC 41-> 176 0.000 -0.051 -0.312 0.355 0.000 -BDC 41-> 177 0.000 -0.582 -0.871 0.184 -56.800 -BDC 41-> 178 0.000 -0.014 -0.560 0.606 0.000 -BDC 41-> 179 0.000 -0.003 -0.029 0.016 0.000 -BDC 41-> 180 0.000 -0.001 0.010 -0.002 0.000 -BDC 175-> 35 0.000 0.000 -0.012 0.012 0.000 -BDC 175-> 36 0.000 0.000 0.001 0.000 0.000 -BDC 175-> 37 0.000 -0.001 0.108 -0.104 0.000 -BDC 175-> 38 0.000 -0.002 0.268 -0.261 0.000 -BDC 175-> 39 0.000 -0.014 -0.136 0.094 0.000 -BDC 175-> 40 0.000 -0.025 -0.113 0.038 0.000 -BDC 175-> 41 0.000 0.393 -5.846 2.983 -65.505 -BDC 175-> 175 0.000 0.761 20.520 -5.107 359.883 -BDC 175-> 176 0.000 0.930 -2.909 -1.569 -120.573 -BDC 175-> 177 0.000 -0.742 -0.297 0.133 -43.218 -BDC 175-> 178 0.000 -0.020 -0.152 0.134 0.000 -BDC 175-> 179 0.000 -0.003 -0.030 0.032 0.000 -BDC 175-> 180 0.000 -0.001 0.011 -0.014 0.000 -BDC 176-> 35 0.000 0.000 0.000 0.001 0.000 -BDC 176-> 36 0.000 0.000 0.020 -0.018 0.000 -BDC 176-> 37 0.000 -0.003 0.161 -0.149 0.000 -BDC 176-> 38 0.000 -0.005 0.224 -0.202 0.000 -BDC 176-> 39 0.000 -0.076 -0.799 0.610 -5.576 -BDC 176-> 40 0.000 -0.047 0.054 -0.104 0.000 -BDC 176-> 41 0.000 -0.733 -4.961 4.425 -48.531 -BDC 176-> 175 0.000 0.809 -2.664 -2.402 -87.696 -BDC 176-> 176 0.000 0.172 16.446 -3.133 352.423 -BDC 176-> 177 0.000 -0.423 -15.477 0.019 -111.246 -BDC 176-> 178 0.000 -0.126 -0.606 0.341 -2.767 -BDC 176-> 179 0.000 -0.007 -0.040 0.031 0.000 -BDC 176-> 180 0.000 -0.001 0.009 -0.019 0.000 -BDC 177-> 35 0.000 -0.001 0.037 -0.029 0.000 -BDC 177-> 36 0.000 -0.001 0.014 -0.001 0.000 -BDC 177-> 37 0.000 -0.012 0.079 -0.069 0.000 -BDC 177-> 38 0.000 -0.031 -0.429 0.510 0.000 -BDC 177-> 39 0.000 -0.401 -1.196 -0.381 -38.060 -BDC 177-> 40 0.000 -0.107 -0.194 -0.089 -3.513 -BDC 177-> 41 0.000 -0.224 -1.290 1.015 -14.060 -BDC 177-> 175 0.000 -0.360 -0.036 0.022 -15.865 -BDC 177-> 176 0.000 -0.069 -17.451 1.553 -105.475 -BDC 177-> 177 0.000 1.142 17.302 -1.810 413.078 -BDC 177-> 178 0.000 -0.531 -3.721 0.376 -89.417 -BDC 177-> 179 0.000 -0.092 0.010 -0.077 -2.669 -BDC 177-> 180 0.000 -0.008 -0.040 -0.001 0.000 -BDC 178-> 35 0.000 -0.006 -0.082 0.098 0.000 -BDC 178-> 36 0.000 -0.009 0.008 0.028 0.000 -BDC 178-> 37 0.000 -0.160 -0.366 -0.042 -4.461 -BDC 178-> 38 0.000 -0.655 1.286 -2.029 -27.196 -BDC 178-> 39 0.000 0.085 -1.989 0.277 -69.622 -BDC 178-> 40 0.000 -0.125 0.285 0.001 -1.481 -BDC 178-> 41 0.000 -0.027 -1.040 1.042 0.000 -BDC 178-> 175 0.000 -0.017 0.111 -0.133 0.000 -BDC 178-> 176 0.000 -0.090 -1.064 0.709 -2.860 -BDC 178-> 177 0.000 -0.183 -3.937 -0.075 -89.623 -BDC 178-> 178 0.000 0.426 15.908 -0.534 424.258 -BDC 178-> 179 0.000 -0.206 -16.778 0.497 -86.043 -BDC 178-> 180 0.000 -0.129 -0.176 -0.046 -4.207 -BDC 179-> 35 0.000 -0.015 0.181 -0.033 0.000 -BDC 179-> 36 0.000 -0.046 0.207 0.010 0.000 -BDC 179-> 37 0.000 -0.503 -0.413 -1.268 -24.648 -BDC 179-> 38 0.000 -0.514 -2.031 0.611 -43.709 -BDC 179-> 39 0.000 -0.150 0.138 0.002 -7.148 -BDC 179-> 40 0.000 -0.032 0.053 -0.001 0.000 -BDC 179-> 41 0.000 -0.004 -0.714 0.722 0.000 -BDC 179-> 175 0.000 -0.002 0.001 -0.008 0.000 -BDC 179-> 176 0.000 -0.006 -0.805 0.748 0.000 -BDC 179-> 177 0.000 -0.092 -0.226 -0.054 -2.727 -BDC 179-> 178 0.000 0.033 -16.507 1.614 -104.198 -BDC 179-> 179 0.000 0.368 12.552 -1.144 433.028 -BDC 179-> 180 0.000 0.254 -10.280 0.386 -96.562 -BDC 180-> 35 0.000 -0.065 -0.748 0.458 -0.375 -BDC 180-> 36 0.000 -0.558 -0.910 0.483 -43.980 -BDC 180-> 37 0.000 -0.207 2.979 -2.302 -41.758 -BDC 180-> 38 0.000 -0.358 4.092 -3.250 -28.387 -BDC 180-> 39 0.000 -0.018 0.129 0.008 0.000 -BDC 180-> 40 0.000 -0.010 0.024 0.105 0.000 -BDC 180-> 41 0.000 -0.001 -1.013 1.020 0.000 -BDC 180-> 175 0.000 -0.001 0.046 -0.052 0.000 -BDC 180-> 176 0.000 -0.001 -0.972 0.939 0.000 -BDC 180-> 177 0.000 -0.007 -0.066 -0.040 0.000 -BDC 180-> 178 0.000 -0.132 -2.493 1.893 -3.439 -BDC 180-> 179 0.000 0.489 -7.910 0.269 -103.563 -BDC 180-> 180 0.000 1.381 13.470 -2.769 413.792 Index: src/mm_pbsa/Examples/06_MMPBSA_Decomp_Pair/restrt.save =================================================================== --- src/mm_pbsa/Examples/06_MMPBSA_Decomp_Pair/restrt.save (revision 0) +++ src/mm_pbsa/Examples/06_MMPBSA_Decomp_Pair/restrt.save (revision 0) @@ -0,0 +1,623 @@ + + 1241 + 28.4270000 42.0940000 56.4730000 28.4200000 41.9610000 55.4710000 + 29.2030000 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28.9100000 58.1840000 24.8550000 28.2160000 58.5590000 + 25.4360000 29.8910000 58.6270000 25.4670000 29.0910000 57.1190000 + 27.0810000 28.1840000 59.9100000 28.0730000 27.9360000 60.2890000 + 26.6710000 29.0750000 60.3870000 26.4750000 27.3270000 60.2020000 + 28.9350000 25.7520000 56.4090000 29.6290000 26.0100000 55.4020000 + 28.3450000 24.5870000 56.5180000 27.8880000 24.3290000 57.3810000 + 28.2500000 23.5870000 55.4160000 28.5540000 24.0920000 54.5000000 + 29.1790000 22.4210000 55.8210000 30.1320000 22.9370000 55.9390000 + 28.8780000 21.9420000 56.7520000 29.3260000 21.3540000 54.7650000 + 28.4950000 20.6490000 54.7730000 29.4500000 21.7110000 53.7420000 + 30.5750000 20.5320000 55.1500000 30.7550000 20.0910000 56.2920000 + 31.5230000 20.3420000 54.2530000 32.4190000 19.9820000 54.5490000 + 31.2550000 20.4630000 53.2870000 26.8750000 23.1430000 55.2550000 + 26.1420000 22.8560000 56.2160000 26.5040000 23.0700000 54.0110000 + 27.1640000 23.2930000 53.2790000 25.2330000 22.4400000 53.5490000 + 24.5880000 22.1640000 54.3820000 24.5250000 23.3270000 52.5570000 + 25.1690000 23.4870000 51.6930000 23.2050000 22.8450000 52.0310000 + 22.5880000 22.6980000 52.9170000 22.6940000 23.5150000 51.3390000 + 23.3530000 21.9070000 51.4950000 24.2300000 24.7880000 53.0940000 + 25.1520000 25.1950000 53.5090000 23.8790000 25.4420000 52.2950000 + 23.4550000 24.7690000 53.8610000 25.6090000 21.1350000 52.8430000 + 26.5780000 21.1090000 52.1260000 24.7750000 20.1040000 53.0410000 + 23.8790000 20.1760000 53.5000000 24.8940000 18.7730000 52.3930000 + 25.5190000 18.9050000 51.5100000 25.6460000 17.9430000 53.4230000 + 26.4920000 18.5530000 53.7400000 25.0600000 17.8510000 54.3370000 + 26.2430000 16.6270000 52.9940000 26.9390000 15.9590000 53.7650000 + 26.1590000 16.2750000 51.7800000 23.5540000 18.1020000 52.0200000 + 22.5480000 18.5850000 52.4080000 23.5520000 16.9850000 51.3080000 + 24.4640000 16.7320000 50.9540000 22.2950000 16.2290000 51.1240000 + 21.4980000 16.8970000 50.7980000 22.5410000 15.2950000 49.9890000 + 23.3790000 14.6430000 50.2390000 21.7040000 14.5980000 49.9570000 + 22.6160000 15.9960000 48.6810000 21.4520000 16.1900000 47.9460000 + 20.5160000 15.7430000 48.2470000 21.4170000 16.8710000 46.7190000 + 20.5710000 16.9860000 46.0580000 22.6330000 17.3260000 46.2520000 + 22.6120000 17.8900000 45.3310000 23.8430000 17.0850000 46.9510000 + 24.8220000 17.5010000 46.7620000 23.8390000 16.3920000 48.1230000 + 24.7920000 16.2100000 48.5960000 21.8100000 15.5060000 52.3920000 + 22.6330000 14.9580000 53.1430000 20.4810000 15.3870000 52.5660000 + 19.8930000 15.6760000 51.7980000 19.8590000 14.4630000 53.5530000 + 20.2820000 14.6930000 54.5310000 18.3480000 14.8090000 53.6400000 + 18.0350000 14.9290000 52.6030000 17.7930000 13.9560000 54.0310000 + 17.9530000 16.1740000 54.3620000 18.7100000 16.8810000 54.0220000 + 16.4780000 16.5600000 53.9700000 15.8230000 15.7100000 54.1620000 + 16.1580000 17.4410000 54.5270000 16.3600000 16.8260000 52.9200000 + 18.0360000 16.0800000 55.8840000 19.0190000 15.7500000 56.2190000 + 17.6520000 17.0470000 56.2090000 17.3970000 15.2980000 56.2950000 + 20.2060000 12.9660000 53.2710000 20.1890000 12.5100000 52.1110000 + 20.3460000 12.2320000 54.2690000 Index: src/mm_pbsa/Examples/06_MMPBSA_Decomp_Pair/mm_pbsa.in =================================================================== --- src/mm_pbsa/Examples/06_MMPBSA_Decomp_Pair/mm_pbsa.in (original copy) +++ src/mm_pbsa/Examples/06_MMPBSA_Decomp_Pair/mm_pbsa.in (working copy) @@ -1,6 +1,5 @@ # # Input parameters for mm_pbsa.pl -# This example does decomposition by pairwise residues # # Holger Gohlke # 08.01.2002 @@ -14,12 +13,18 @@ # mm_pbsa allows to calculate (absolute) free energies for one molecular # species or a free energy difference according to: # -# Receptor + Ligand = Complex, +# Receptor + Ligand = Complex, # DeltaG = G(Complex) - G(Receptor) - G(Ligand). # -# PREFIX - To the prefix, "{_com, _rec, _lig}.crd.Number" is added during +# VERBOSE - If set to 1, input and output files are not removed. This is useful for +# debugging purposes. +# +# PREFIX - To the prefix, "{_com, _rec, _lig}.crd.Number" is added during # generation of snapshots as well as during mm_pbsa calculations. # PATH - Specifies the location where to store or get snapshots. +# START - Specifies the first snapshot to be used in energy calculations (optional, defaults to 1). +# STOP - Specifies the last snapshot to be used in energy calculations (optional, defaults to 10e10). +# OFFSET - Specifies the offset between snapshots in energy calculations (optional, defaults to 1). # # COMPLEX - Set to 1 if free energy difference is calculated. # RECEPTOR - Set to 1 if either (absolute) free energy or free energy @@ -32,7 +37,7 @@ # # GC - Snapshots are generated from trajectories (see below). # AS - Residues are mutated during generation of snapshots from trajectories. -# DC - Decompose the free energies into individual contributions +# DC - Decompose the free energies into individual contributions # (only works with MM and GB). # # MM - Calculation of gas phase energies using sander. @@ -49,8 +54,13 @@ # the NPOPT option in pbsa (see below). # NM - Calculation of entropies with nmode. # +VERBOSE 0 +# PREFIX ras_raf_II_wt PATH ../01_GenerateSnapshots/ +START 1 +STOP 3 +OFFSET 1 # COMPLEX 1 RECEPTOR 1 @@ -64,7 +74,7 @@ AS 0 DC 1 # -MM 1 +MM 1 GB 1 PB 0 MS 0 @@ -72,22 +82,22 @@ NM 0 # ################################################################################ -@DECOMP +@DECOMP # # Energy decomposition parameters (this section is only relevant if DC = 1 above) # # Energy decomposition is performed for gasphase energies, desolvation free # energies calculated with GB, and nonpolar contributions to desolvation # using the LCPO method. -# For amino acids, decomposition is also performed with respect to backbone +# For amino acids, decomposition is also performed with respect to backbone # and sidechain atoms. # # DCTYPE - Values of 1 or 2 yield a decomposition on a per-residue basis, # values of 3 or 4 yield a decomposition on a pairwise per-residue -# basis. For the latter, so far the number of pairs must not +# basis. For the latter, so far the number of pairs must not # exceed the number of residues in the molecule considered. # Values 1 or 3 add 1-4 interactions to bond contributions. -# Values 2 or 4 add 1-4 interactions to either electrostatic or vdW +# Values 2 or 4 add 1-4 interactions to either electrostatic or vdW # contributions. # # COMREC - Residues belonging to the receptor molecule IN THE COMPLEX. @@ -96,7 +106,7 @@ # LIGRES - Residues in the ligand molecule. # {COM,REC,LIG}PRI - Residues considered for output. # {REC,LIG}MAP - Residues in the complex which are equivalent to the residues -# in the receptor molecule or the ligand molecule. +# in the receptor molecule or the ligand molecule. # DCTYPE 4 # @@ -109,13 +119,121 @@ LIGRES 9-14 LIGPRI 9-14 LIGMAP 175-180 +################################################################################ +@PB # +# PB parameters (this section is only relevant if PB = 1 above) +# +# The following parameters are passed to the PB solver. +# Additional input parameters may also be added here. See the sander PB +# documentation for more options. +# +# PROC - Determines which method is used for solving the PB equation: +# By default, PROC = 2, the pbsa program of the AMBER suite is used. +# REFE - Determines which reference state is taken for PB calc: +# By default, REFE = 0, reaction field energy is calculated with +# EXDI/INDI. Here, INDI must agree with DIELC from MM part. +# INDI - Dielectric constant for the solute. +# EXDI - Dielectric constant for the surrounding solvent. +# ISTRNG - Ionic strength (in mM) for the Poisson-Boltzmann solvent. +# PRBRAD - Solvent probe radius in Angstrom: +# 1.4: with the radii in the prmtop files. Default. +# 1.6: with the radii optimized by Tan and Luo (In preparation). +# See RADIOPT on how to choose a cavity radii set. +# RADIOPT - Option to set up radii for PB calc: +# 0: uses the radii from the prmtop file. Default. +# 1: uses the radii optimized by Tan and Luo (In preparation) +# with respect to the reaction field energies computed +# in the TIP3P explicit solvents. Note that optimized radii +# are based on AMBER atom types (upper case) and charges. +# Radii from the prmtop files are used if the atom types +# are defined by antechamber (lower case). +# SCALE - Lattice spacing in no. of grids per Angstrom. +# LINIT - No. of iterations with linear PB equation. +# IVCAP - If set to 1, a solvent sphere (specified by CUTCAP,XCAP,YCAP, +# and ZCAP) is excised from a box of water. If set to 5, a solvent shell +# is excised, specified by CUTCAP (the thickness of the shell in A). +# The electrostatic part +# of the solvation free energy is estimated from a linear response +# approximation using the explicit water plus a reaction field +# contribution from outside the sphere (i.e., a hybrid solvation approach +# is pursued). In addition, the nonpolar +# contribution is estimated from a sum of (attractive) dispersion +# interactions calc. between the solute and the solvent molecules +# plus a (repulsive) cavity contribution. For the latter, +# the surface calculation must be done with MS = 1 and the PROBE should +# be set to 1.4 to get the solvent excluded surface. +# CUTCAP - Radius of the water sphere or thickness of the water shell. +# Note that the sphere must enclose the whole solute. +# XCAP - Location of the center of the water sphere. +# YCAP +# ZCAP +# +# NP Parameters for nonpolar solvation energies if MS = 0 +# +# NPOPT - Option for modeling nonpolar solvation free energy. +# See sander PB documentation for more information on the +# implementations by Tan and Luo (In preparation). +# 1: uses the solvent-accessible-surface area to correlate total +# nonpolar solvation free energy: +# Gnp = SURFTEN * SASA + SURFOFF. Default. +# 2: uses the solvent-accessible-surface area to correlate the +# repulsive (cavity) term only, and uses a surface-integration +# approach to compute the attractive (dispersion) term: +# Gnp = Gdisp + Gcavity +# = Gdisp + SURFTEN * SASA + SURFOFF. +# When this option is used, RADIOPT has to be set to 1, +# i.e. the radii set optimized by Tan and Luo to mimic Gnp +# in TIP3P explicit solvents. Otherwise, there is no guarantee +# that Gnp matches that in explicit solvents. +# SURFTEN/SURFOFF - Values used to compute the nonpolar +# solvation free energy Gnp acccording to NPOPT. +# If NPOPT = 1 and RADIOPT = 0 (default, see above), +# use SURFTEN/SURFOFF parameters that fit with the radii from the +# prmtop file, e.g., use SURFTEN: 0.00542; SURFOFF: 0.92 for PARSE radii. +# If NPOPT = 2 and RADIOPT = 1, these two lines +# can be removed, i.e. use the default values set in pbsa +# for this nonpolar solvation model. Otherwise, please +# set these to the following: SURFTEN: 0.04356; OFFSET: -1.008 +# +# NP Parameters for nonpolar solvation energies if MS = 1 +# +# SURFTEN/SURFOFF - Values used to compute the nonpolar contribution Gnp to +# the desolvation according to either +# (I) Gnp = SURFTEN * SASA + SURFOFF (if IVCAP = 0) or +# (II) Gnp = Gdisp + Gcavity = Gdisp + SURFTEN * SESA + SURFOFF (if IVCAP > 0). +# In the case of (I), use parameters that fit with the radii from the +# reaction field calculation. E.g., use SURFTEN: 0.00542, SURFOFF: 0.92 +# for PARSE radii or use SURFTEN: 0.005, SURFOFF: 0.86 for Tan & Luo radii. +# In the case of (II), use SURFTEN: 0.069; SURFOFF: 0.00 for calculating the +# Gcavity contribution. +# +PROC 2 +REFE 0 +INDI 1.0 +EXDI 80.0 +SCALE 2 +LINIT 1000 +PRBRAD 1.4 +ISTRNG 0.0 +RADIOPT 0 +NPOPT 1 +# +SURFTEN 0.00542 +SURFOFF 0.92 +# +IVCAP 0 +CUTCAP -1.0 +XCAP 0.0 +YCAP 0.0 +ZCAP 0.0 +# ################################################################################ @MM # # MM parameters (this section is only relevant if MM = 1 above) # -# The following parameters are passed to sander. +# The following parameters are passed to sander. # For further details see the sander documentation. # # DIELC - Dielectricity constant for electrostatic interactions. @@ -128,15 +246,15 @@ # # GB parameters (this section is only relevant if GB = 1 above) # -# The first group of the following parameters are passed to sander. +# The first group of the following parameters are passed to sander. # For further details see the sander documentation. # -# IGB - Switches between Tsui's GB (1), Onufriev's GB (2, 5). +# IGB - Switches between Tsui's GB (1) and Onufriev's GB (2, 5). # GBSA - Switches between LCPO (1) and ICOSA (2) method for SASA calc. # Decomposition only works with ICOSA. # SALTCON - Concentration (in M) of 1-1 mobile counterions in solution. # EXTDIEL - Dielectricity constant for the solvent. -# INTDIEL - Dielectricity constant for the solute +# INTDIEL - Dielectricity constant for the solute. # # SURFTEN / SURFOFF - Values used to compute the nonpolar contribution Gnp to # the desolvation according to Gnp = SURFTEN * SASA + SURFOFF. @@ -151,9 +269,140 @@ SURFOFF 0.00 # ################################################################################ +@MS +# +# Molsurf parameters (this section is only relevant if MS = 1 above) +# +# PROBE - Radius of the probe sphere used to calculate the SAS. +# In general, since Bondi radii are already augmented by 1.4A, +# PROBE should be 0.0 +# In IVCAP = 1 or 5, the solvent excluded surface is required for +# calculating the cavity contribution. Bondi radii are not +# augmented in this case and PROBE should be 1.4. +# +PROBE 0.0 +# +################################################################################# +@NM +# +# Parameters for sander/nmode calculation (this section is only relevant if NM = 1 above) +# +# The following parameters are passed to sander (for minimization) and nmode +# (for entropy calculation using gasphase statistical mechanics). +# For further details see documentation. +# +# DIELC - (Distance-dependent) dielectric constant +# MAXCYC - Maximum number of cycles of minimization. +# DRMS - Convergence criterion for the energy gradient. +# +DIELC 4 +MAXCYC 10000 +DRMS 0.0001 +# +################################################################################# +@MAKECRD +# +# The following parameters are passed to make_crd_hg, which extracts snapshots +# from trajectory files. (This section is only relevant if GC = 1 OR AS = 1 above.) +# +# BOX - "YES" means that periodic boundary conditions were used during MD +# simulation and that box information has been printed in the +# trajecotry files; "NO" means opposite. +# NTOTAL - Total number of atoms per snapshot printed in the trajectory file +# (including water, ions, ...). +# NSTART - Start structure extraction from NSTART snapshot. +# NSTOP - Stop structure extraction at NSTOP snapshot. +# NFREQ - Every NFREQ structure will be extracted from the trajectory. +# +# NUMBER_LIG_GROUPS - Number of subsequent LSTART/LSTOP combinations to +# extract atoms belonging to the ligand. +# LSTART - Number of first ligand atom in the trajectory entry. +# LSTOP - Number of last ligand atom in the trajectory entry. +# NUMBER_REC_GROUPS - Number of subsequent RSTART/RSTOP combinations to +# extract atoms belonging to the receptor. +# RSTART - Number of first receptor atom in the trajectory entry. +# RSTOP - Number of last receptor atom in the trajectory entry. +# Note: If only one molecular species is extracted, use only the receptor +# parameters (NUMBER_REC_GROUPS, RSTART, RSTOP). +# +BOX NO +NTOTAL 36606 +NSTART 1 +NSTOP 3 +NFREQ 1 +# +NUMBER_LIG_GROUPS 1 +LSTART 2622 +LSTOP 3862 +NUMBER_REC_GROUPS 2 +RSTART 1 +RSTOP 2621 +RSTART 3863 +RSTOP 3907 +# +################################################################################# +@ALASCAN +# +# The following parameters are additionally passed to make_crd_hg in conjunction +# with the ones from the @MAKECRD section if "alanine scanning" is requested. +# (This section is only relevant if AS = 1 above.) +# +# The description of the parameters is taken from Irina Massova. +# +# NUMBER_MUTANT_GROUPS - Total number of mutated residues. For each mutated +# residue, the following four parameters must be given +# subsequently. +# MUTANT_ATOM1 - If residue is mutated to Ala then this is a pointer on CG +# atom of the mutated residue for all residues except Thr, +# Ile and Val. +# A pointer to CG2 if Thr, Ile or Val residue is mutated to Ala +# A pointer to OG if Ser residue is mutated to Ala +# If residue is mutated to Gly then this is a pointer on CB. +# MUTANT_ATOM2 - If residue is mutated to Ala then this should be zero for +# all mutated residues except Thr, VAL, and ILE. +# A pointer on OG1 if Thr residue is mutated to Ala. +# A pointer on CG1 if VAL or ILE residue is mutated to Ala. +# If residue is mutated to Gly then this should be always zero. +# MUTANT_KEEP - A pointer on C atom (carbonyl atom) for the mutated residue. +# MUTANT_REFERENCE - If residue is mutated to Ala then this is a pointer on +# CB atom for the mutated residue. +# If residue is mutated to Gly then this is a pointer on +# CA atom for the mutated residue. +# Note: The method will not work for a smaller residue mutation to a bigger +# for example Gly -> Ala mutation. +# Note: Maximum number of the simultaneously mutated residues is 40. +# +NUMBER_MUTANT_GROUPS 3 +MUTANT_ATOM1 1480 +MUTANT_ATOM2 0 +MUTANT_KEEP 1486 +MUTANT_REFERENCE 1477 +MUTANT_ATOM2 1498 +MUTANT_ATOM1 1494 +MUTANT_KEEP 1500 +MUTANT_REFERENCE 1492 +MUTANT_ATOM1 1552 +MUTANT_ATOM2 0 +MUTANT_KEEP 1562 +MUTANT_REFERENCE 1549 +# +################################################################################# +@TRAJECTORY +# +# Trajectory names +# +# The following trajectories are used to extract snapshots with "make_crd_hg": +# Each trajectory name must be preceeded by the TRAJECTORY card. +# Subsequent trajectories are considered together; trajectories may be +# in ascii as well as in .gz format. +# To be able to identify the title line, it must be identical in all files. +# +TRAJECTORY ./md_traj_short.mdcrd +# +################################################################################ @PROGRAMS # # Additional program executables can be defined here # # -################################################################################ +################################################################################ Index: src/mm_pbsa/Examples/06_MMPBSA_Decomp_Pair/ras_raf_II_wt_statistics.in.save =================================================================== --- src/mm_pbsa/Examples/06_MMPBSA_Decomp_Pair/ras_raf_II_wt_statistics.in.save (revision 0) +++ src/mm_pbsa/Examples/06_MMPBSA_Decomp_Pair/ras_raf_II_wt_statistics.in.save (revision 0) @@ -0,0 +1,3 @@ +ras_raf_II_wt_com.all.out 35-41 175-180 +ras_raf_II_wt_rec.all.out 35-41 +ras_raf_II_wt_lig.all.out 175-180 Index: src/mm_pbsa/Examples/06_MMPBSA_Decomp_Pair/ras_raf_II_wt_statistics.out.save =================================================================== --- src/mm_pbsa/Examples/06_MMPBSA_Decomp_Pair/ras_raf_II_wt_statistics.out.save (original copy) +++ src/mm_pbsa/Examples/06_MMPBSA_Decomp_Pair/ras_raf_II_wt_statistics.out.save (working copy) @@ -2,438 +2,438 @@ =>> COMPLEX Number Residue -> Residue SINT BINT TINT SVDW BVDW TVDW SELE BELE TELE SGAS BGAS TGAS SGB BGB TGB SGBSUR BGBSUR TGBSUR SGBSOL BGBSOL TGBSOL SGBTOT BGBTOT TGBTOT - 0 35 -> 35 0.00 0.00 0.00 0.00 0.00 0.00 0.74 0.25 0.97 0.40 1.71 0.33 -19.01 0.30 15.17 0.79 -3.83 1.03 -18.27 0.07 16.15 1.10 -2.12 1.15 -2.04 0.22 -4.69 0.23 -6.73 0.34 3.31 0.05 2.79 0.04 6.10 0.08 1.27 0.20 -1.90 0.20 -0.63 0.28 -17.00 0.20 14.25 0.93 -2.75 1.03 - 1 35 -> 36 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 0.26 -0.32 0.32 -0.53 0.51 1.38 0.04 -8.64 0.20 -7.26 0.20 1.17 0.28 -8.95 0.18 -7.79 0.38 -0.15 0.04 -0.76 0.21 -0.91 0.19 -0.43 0.04 -0.85 0.03 -1.28 0.03 -0.58 0.04 -1.61 0.18 -2.19 0.18 0.59 0.25 -10.56 0.16 -9.98 0.29 - 2 35 -> 37 0.00 0.00 0.00 0.00 0.00 0.00 -0.40 0.03 -0.22 0.02 -0.62 0.02 -1.50 0.05 0.08 0.19 -1.41 0.17 -1.90 0.04 -0.14 0.18 -2.04 0.18 1.31 0.04 -0.54 0.08 0.77 0.06 -0.29 0.03 -0.08 0.01 -0.37 0.04 1.02 0.03 -0.61 0.08 0.40 0.08 -0.88 0.03 -0.75 0.12 -1.63 0.11 - 3 35 -> 38 0.00 0.00 0.00 0.00 0.00 0.00 -0.53 0.09 -0.10 0.01 -0.63 0.10 -3.54 0.25 -1.48 0.16 -5.03 0.37 -4.07 0.33 -1.59 0.18 -5.66 0.47 3.04 0.20 0.96 0.08 4.00 0.24 -0.47 0.06 -0.05 0.01 -0.52 0.07 2.57 0.15 0.91 0.07 3.49 0.17 -1.50 0.22 -0.67 0.12 -2.17 0.33 - 4 35 -> 39 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.02 0.00 -0.09 0.02 -0.05 0.01 -0.14 0.02 -0.10 0.02 -0.06 0.01 -0.16 0.02 0.07 0.01 0.01 0.01 0.08 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.01 0.01 0.01 0.08 0.02 -0.03 0.00 -0.04 0.00 -0.08 0.01 - 5 35 -> 40 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 -0.04 0.00 0.05 0.01 0.04 0.02 0.09 0.02 0.02 0.01 0.03 0.02 0.06 0.02 -0.07 0.01 -0.06 0.01 -0.13 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.01 -0.06 0.01 -0.13 0.02 -0.05 0.00 -0.03 0.00 -0.08 0.01 - 6 35 -> 41 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.49 0.03 -0.16 0.02 0.33 0.03 0.49 0.03 -0.16 0.02 0.33 0.03 -0.49 0.03 0.16 0.02 -0.33 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.03 0.16 0.02 -0.33 0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 - 7 35 -> 175 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.00 0.00 -0.03 0.01 -0.02 0.00 -0.00 0.00 -0.03 0.01 0.02 0.00 0.00 0.00 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.03 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 - 8 35 -> 176 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.47 0.02 -0.17 0.02 0.30 0.02 0.47 0.02 -0.17 0.02 0.30 0.02 -0.47 0.02 0.17 0.02 -0.29 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.47 0.02 0.17 0.02 -0.29 0.02 0.01 0.00 -0.00 0.00 0.00 0.00 - 9 35 -> 177 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.01 0.01 0.00 0.02 0.01 0.01 0.01 0.01 0.00 0.02 0.01 -0.01 0.01 -0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 - 10 35 -> 178 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 0.96 0.03 -0.17 0.06 0.80 0.05 0.95 0.03 -0.17 0.06 0.78 0.05 -0.94 0.03 0.19 0.06 -0.75 0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.94 0.03 0.19 0.06 -0.75 0.04 0.02 0.00 0.02 0.01 0.04 0.01 - 11 35 -> 179 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.03 0.00 0.18 0.03 0.14 0.01 0.32 0.05 0.17 0.03 0.12 0.01 0.29 0.04 -0.12 0.03 -0.00 0.01 -0.13 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.03 -0.00 0.01 -0.13 0.03 0.04 0.01 0.12 0.02 0.16 0.03 - 12 35 -> 180 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.06 0.01 -0.10 0.01 -0.21 0.03 -0.30 0.02 -0.51 0.03 -0.25 0.02 -0.36 0.02 -0.61 0.03 0.22 0.03 0.31 0.04 0.53 0.07 0.00 0.00 -0.00 0.00 -0.00 0.00 0.22 0.03 0.30 0.04 0.52 0.07 -0.03 0.01 -0.05 0.04 -0.09 0.05 - 13 36 -> 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.74 0.06 0.21 0.48 -0.53 0.51 -0.27 0.03 -6.99 0.21 -7.26 0.20 -1.00 0.08 -6.79 0.36 -7.79 0.38 0.08 0.01 -0.99 0.19 -0.91 0.19 -0.45 0.04 -0.91 0.04 -1.36 0.03 -0.37 0.05 -1.90 0.22 -2.27 0.17 -1.37 0.12 -8.69 0.30 -10.06 0.29 - 14 36 -> 36 0.00 0.00 0.00 0.00 0.00 0.00 2.11 0.43 0.64 0.27 2.76 0.57 -1.31 0.07 17.69 0.41 16.38 0.39 0.81 0.46 18.33 0.17 19.14 0.51 -0.06 0.04 -5.22 0.30 -5.28 0.31 3.82 0.07 2.50 0.03 6.31 0.09 3.75 0.09 -2.72 0.29 1.03 0.31 4.56 0.39 15.61 0.34 20.17 0.37 - 15 36 -> 37 0.00 0.00 0.00 0.00 0.00 0.00 -0.44 0.07 0.15 0.32 -0.29 0.37 -1.68 0.06 -11.65 0.14 -13.33 0.15 -2.12 0.06 -11.49 0.36 -13.62 0.39 1.90 0.05 -2.57 0.30 -0.67 0.34 -0.42 0.05 -0.74 0.03 -1.16 0.04 1.48 0.04 -3.31 0.33 -1.83 0.34 -0.64 0.05 -14.80 0.12 -15.45 0.14 - 16 36 -> 38 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 -0.18 0.01 -0.25 0.01 -2.06 0.07 -0.69 0.12 -2.75 0.19 -2.13 0.08 -0.87 0.13 -3.00 0.19 1.84 0.05 0.24 0.13 2.07 0.17 -0.00 0.01 -0.07 0.01 -0.07 0.01 1.83 0.05 0.17 0.13 2.00 0.18 -0.30 0.03 -0.70 0.05 -1.00 0.05 - 17 36 -> 39 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.04 0.01 -0.08 0.01 -0.12 0.01 -0.05 0.01 -0.09 0.01 -0.13 0.02 0.03 0.01 0.03 0.01 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.03 0.01 0.06 0.02 -0.02 0.00 -0.05 0.01 -0.08 0.01 - 18 36 -> 40 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 0.02 0.02 0.01 0.01 -0.00 0.01 0.01 0.02 -0.03 0.01 -0.01 0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.01 0.01 -0.04 0.02 -0.02 0.00 -0.01 0.01 -0.03 0.01 - 19 36 -> 41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.68 0.01 -0.60 0.02 0.08 0.02 0.68 0.01 -0.60 0.02 0.08 0.02 -0.67 0.01 0.59 0.02 -0.08 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.67 0.01 0.59 0.02 -0.08 0.02 0.01 0.00 -0.01 0.00 -0.00 0.00 - 20 36 -> 175 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.03 0.00 0.00 0.00 -0.03 0.00 0.03 0.00 0.00 0.00 0.03 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 21 36 -> 176 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.66 0.01 -0.58 0.02 0.08 0.02 0.66 0.01 -0.58 0.02 0.08 0.02 -0.65 0.01 0.57 0.02 -0.08 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.65 0.01 0.57 0.02 -0.08 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 - 22 36 -> 177 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.01 0.01 0.01 0.00 0.01 0.01 0.01 -0.00 0.01 0.00 0.01 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.01 -0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.00 - 23 36 -> 178 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.03 0.00 1.35 0.01 -1.11 0.10 0.24 0.09 1.34 0.01 -1.13 0.10 0.21 0.09 -1.30 0.01 1.16 0.10 -0.14 0.10 0.00 0.00 0.00 0.00 0.00 0.00 -1.30 0.01 1.16 0.10 -0.14 0.10 0.04 0.01 0.03 0.01 0.07 0.02 - 24 36 -> 179 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.03 0.00 -0.07 0.00 0.08 0.02 0.17 0.02 0.25 0.04 0.03 0.02 0.14 0.02 0.18 0.04 0.01 0.01 0.01 0.02 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.02 0.03 0.05 0.01 0.15 0.02 0.20 0.02 - 25 36 -> 180 0.00 0.00 0.00 0.00 0.00 0.00 -0.99 0.24 -0.32 0.03 -1.31 0.24 -0.21 0.12 -0.32 0.05 -0.53 0.15 -1.20 0.26 -0.64 0.05 -1.84 0.28 0.17 0.03 0.42 0.02 0.59 0.04 -0.96 0.06 -0.14 0.02 -1.10 0.07 -0.80 0.07 0.28 0.03 -0.51 0.09 -2.00 0.20 -0.35 0.05 -2.35 0.21 - 26 37 -> 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.01 -0.56 0.02 -0.62 0.02 -0.90 0.07 -0.51 0.11 -1.41 0.17 -0.97 0.06 -1.07 0.12 -2.04 0.18 0.94 0.06 -0.17 0.03 0.77 0.06 -0.01 0.00 -0.37 0.03 -0.38 0.04 0.93 0.06 -0.54 0.04 0.40 0.08 -0.04 0.01 -1.60 0.10 -1.64 0.11 - 27 37 -> 36 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.19 0.03 0.19 -0.29 0.37 0.07 0.27 -13.40 0.27 -13.33 0.15 -0.24 0.46 -13.38 0.11 -13.62 0.39 -0.40 0.30 -0.27 0.07 -0.67 0.34 -0.44 0.03 -0.83 0.02 -1.27 0.04 -0.84 0.29 -1.10 0.08 -1.94 0.35 -1.08 0.17 -14.47 0.17 -15.55 0.13 - 28 37 -> 37 0.00 0.00 0.00 0.00 0.00 0.00 0.76 0.49 0.55 0.39 1.31 0.85 10.87 0.24 23.53 0.44 34.40 0.65 11.64 0.63 24.08 0.63 35.72 1.18 -58.02 2.06 -4.79 0.45 -62.80 2.15 3.58 0.05 3.03 0.02 6.60 0.06 -54.44 2.08 -1.76 0.43 -56.20 2.15 -42.80 2.21 22.32 0.66 -20.48 2.76 - 29 37 -> 38 0.00 0.00 0.00 0.00 0.00 0.00 -0.46 0.03 -0.09 0.28 -0.55 0.29 16.63 0.49 -6.98 0.72 9.64 1.13 16.16 0.47 -7.07 0.62 9.09 1.02 -16.20 0.48 -4.75 0.38 -20.95 0.81 -0.28 0.03 -0.75 0.01 -1.03 0.04 -16.48 0.50 -5.51 0.38 -21.99 0.84 -0.31 0.03 -12.58 0.36 -12.90 0.34 - 30 37 -> 39 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.01 -0.12 0.02 -0.19 0.03 0.27 0.13 0.11 0.03 0.38 0.14 0.19 0.13 -0.01 0.04 0.18 0.15 -0.19 0.12 -0.27 0.04 -0.46 0.15 -0.02 0.01 -0.03 0.01 -0.04 0.02 -0.21 0.12 -0.29 0.04 -0.50 0.14 -0.02 0.02 -0.30 0.02 -0.32 0.04 - 31 37 -> 40 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 -0.04 0.00 0.24 0.05 0.06 0.02 0.30 0.07 0.23 0.05 0.03 0.02 0.26 0.07 -0.23 0.05 -0.15 0.04 -0.38 0.10 0.00 0.00 0.00 0.00 0.00 0.00 -0.23 0.05 -0.15 0.04 -0.38 0.10 -0.00 0.01 -0.12 0.03 -0.12 0.03 - 32 37 -> 41 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -8.94 0.11 -0.95 0.03 -9.90 0.14 -8.95 0.11 -0.96 0.03 -9.90 0.14 8.83 0.11 0.93 0.03 9.76 0.13 0.00 0.00 0.00 0.00 0.00 0.00 8.83 0.11 0.93 0.03 9.76 0.13 -0.11 0.00 -0.03 0.00 -0.14 0.00 - 33 37 -> 175 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.37 0.04 0.02 0.01 0.39 0.05 0.37 0.04 0.02 0.01 0.39 0.05 -0.37 0.04 -0.02 0.01 -0.39 0.05 0.00 0.00 0.00 0.00 0.00 0.00 -0.37 0.04 -0.02 0.01 -0.39 0.05 0.00 0.00 0.00 0.00 0.01 0.00 - 34 37 -> 176 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -9.23 0.04 -1.00 0.02 -10.23 0.04 -9.23 0.04 -1.00 0.02 -10.24 0.04 9.11 0.04 1.00 0.02 10.11 0.04 0.00 0.00 0.00 0.00 0.00 0.00 9.11 0.04 1.00 0.02 10.11 0.04 -0.12 0.00 -0.01 0.00 -0.13 0.00 - 35 37 -> 177 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.29 0.07 -0.03 0.03 -0.33 0.07 -0.31 0.07 -0.04 0.03 -0.35 0.07 0.24 0.07 0.06 0.03 0.30 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.24 0.07 0.06 0.03 0.30 0.08 -0.06 0.02 0.02 0.01 -0.04 0.02 - 36 37 -> 178 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.92 -0.21 0.02 -0.06 0.93 -40.07 2.71 -2.46 0.16 -42.52 2.83 -39.92 1.91 -2.66 0.17 -42.58 2.04 32.65 0.42 2.23 0.13 34.87 0.50 -0.81 0.07 -0.06 0.01 -0.87 0.08 31.84 0.42 2.17 0.13 34.00 0.49 -8.08 1.73 -0.49 0.12 -8.58 1.77 - 37 37 -> 179 0.00 0.00 0.00 0.00 0.00 0.00 -0.19 0.03 -0.47 0.04 -0.66 0.02 0.16 0.16 -2.06 0.24 -1.90 0.21 -0.04 0.14 -2.52 0.21 -2.56 0.21 -0.24 0.16 0.10 0.08 -0.14 0.16 -0.07 0.02 -0.16 0.02 -0.23 0.04 -0.31 0.18 -0.07 0.09 -0.37 0.19 -0.34 0.08 -2.59 0.17 -2.93 0.22 - 38 37 -> 180 0.00 0.00 0.00 0.00 0.00 0.00 -0.51 0.38 -0.60 0.23 -1.11 0.47 0.04 0.16 -0.65 0.34 -0.61 0.46 -0.47 0.40 -1.25 0.44 -1.72 0.61 -0.06 0.17 -0.14 0.18 -0.19 0.29 -0.63 0.04 -0.53 0.01 -1.16 0.04 -0.69 0.15 -0.67 0.18 -1.35 0.28 -1.15 0.37 -1.92 0.36 -3.07 0.42 - 39 38 -> 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.41 0.06 -0.22 0.05 -0.63 0.10 -4.48 0.34 -0.55 0.06 -5.03 0.37 -4.89 0.39 -0.76 0.10 -5.66 0.47 3.87 0.21 0.13 0.05 4.00 0.24 -0.36 0.04 -0.12 0.03 -0.47 0.07 3.52 0.18 0.01 0.04 3.53 0.18 -1.38 0.24 -0.75 0.10 -2.12 0.33 - 40 38 -> 36 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.01 -0.13 0.01 -0.25 0.01 -2.32 0.19 -0.43 0.05 -2.75 0.19 -2.44 0.20 -0.56 0.06 -3.00 0.19 2.22 0.16 -0.15 0.02 2.07 0.17 -0.03 0.01 -0.03 0.01 -0.07 0.01 2.19 0.16 -0.18 0.02 2.01 0.18 -0.25 0.05 -0.73 0.07 -0.99 0.05 - 41 38 -> 37 0.00 0.00 0.00 0.00 0.00 0.00 -0.63 0.04 0.08 0.32 -0.55 0.29 18.36 0.87 -8.72 0.34 9.64 1.13 17.73 0.91 -8.64 0.21 9.09 1.02 -17.54 0.74 -3.41 0.24 -20.95 0.81 -0.30 0.03 -0.75 0.01 -1.05 0.03 -17.84 0.76 -4.16 0.25 -22.00 0.83 -0.11 0.18 -12.80 0.21 -12.91 0.34 - 42 38 -> 38 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.28 0.82 0.34 1.41 0.61 4.29 0.37 21.90 0.57 26.20 0.87 4.89 0.25 22.72 0.51 27.61 0.65 -53.61 0.77 -4.21 0.26 -57.83 1.01 2.86 0.02 3.22 0.01 6.09 0.03 -50.75 0.80 -0.99 0.27 -51.74 1.04 -45.86 0.90 21.73 0.46 -24.13 1.03 - 43 38 -> 39 0.00 0.00 0.00 0.00 0.00 0.00 -0.31 0.02 0.67 0.29 0.36 0.29 1.88 0.19 -11.85 0.17 -9.97 0.23 1.57 0.20 -11.18 0.36 -9.61 0.23 -1.55 0.21 0.52 0.05 -1.02 0.24 -0.18 0.02 -0.55 0.02 -0.73 0.02 -1.73 0.21 -0.03 0.04 -1.76 0.23 -0.16 0.04 -11.21 0.38 -11.37 0.39 - 44 38 -> 40 0.00 0.00 0.00 0.00 0.00 0.00 -0.45 0.11 -0.42 0.05 -0.87 0.09 0.08 0.67 -0.48 0.07 -0.40 0.72 -0.37 0.57 -0.90 0.12 -1.27 0.65 0.44 0.56 0.20 0.08 0.64 0.64 -0.41 0.04 -0.16 0.02 -0.57 0.06 0.02 0.57 0.04 0.07 0.07 0.64 -0.35 0.15 -0.85 0.11 -1.20 0.17 - 45 38 -> 41 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 -8.76 0.10 -1.50 0.03 -10.27 0.12 -8.77 0.10 -1.51 0.03 -10.28 0.12 8.67 0.10 1.46 0.03 10.13 0.11 0.00 0.00 0.00 0.00 0.00 0.00 8.67 0.10 1.46 0.03 10.13 0.11 -0.10 0.00 -0.05 0.01 -0.15 0.01 - 46 38 -> 175 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.54 0.06 0.11 0.01 0.65 0.06 0.54 0.06 0.11 0.01 0.65 0.06 -0.54 0.06 -0.11 0.01 -0.64 0.06 0.00 0.00 0.00 0.00 0.00 0.00 -0.54 0.06 -0.11 0.01 -0.64 0.06 0.00 0.00 0.00 0.00 0.01 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-0.21 0.02 -0.65 0.05 3.30 0.36 -0.19 0.03 3.11 0.36 -7.45 0.62 -0.58 0.05 -8.03 0.64 - 51 38 -> 180 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 0.05 -0.18 0.02 -0.48 0.06 1.60 0.71 0.12 0.07 1.72 0.72 1.30 0.71 -0.06 0.07 1.24 0.73 -1.46 0.73 -0.23 0.03 -1.68 0.75 -0.14 0.02 -0.07 0.01 -0.21 0.03 -1.60 0.73 -0.29 0.03 -1.89 0.74 -0.30 0.10 -0.35 0.05 -0.65 0.05 - 52 39 -> 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.02 0.00 0.03 0.01 -0.17 0.02 -0.14 0.02 0.03 0.01 -0.18 0.02 -0.16 0.02 -0.03 0.01 0.11 0.01 0.08 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.11 0.01 0.08 0.02 -0.00 0.00 -0.07 0.01 -0.08 0.01 - 53 39 -> 36 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.03 0.01 -0.10 0.00 -0.12 0.01 -0.03 0.01 -0.11 0.00 -0.13 0.02 0.03 0.01 0.03 0.01 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.03 0.01 0.06 0.02 -0.00 0.00 -0.08 0.01 -0.08 0.01 - 54 39 -> 37 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 -0.14 0.02 -0.19 0.03 -0.59 0.09 0.97 0.09 0.38 0.14 -0.64 0.10 0.83 0.11 0.18 0.15 0.60 0.09 -1.06 0.10 -0.46 0.15 -0.01 0.01 -0.04 0.01 -0.05 0.02 0.59 0.09 -1.09 0.09 -0.50 0.14 -0.05 0.02 -0.27 0.03 -0.32 0.04 - 55 39 -> 38 0.00 0.00 0.00 0.00 0.00 0.00 -0.28 0.07 0.64 0.27 0.36 0.29 -2.17 0.13 -7.80 0.16 -9.97 0.23 -2.45 0.11 -7.16 0.32 -9.61 0.23 0.91 0.19 -1.94 0.15 -1.02 0.24 -0.17 0.01 -0.60 0.02 -0.78 0.03 0.74 0.19 -2.54 0.15 -1.80 0.23 -1.71 0.12 -9.70 0.32 -11.41 0.39 - 56 39 -> 39 0.00 0.00 0.00 0.00 0.00 0.00 0.64 0.27 0.86 0.31 1.50 0.57 2.55 0.48 16.81 0.55 19.37 1.03 3.19 0.66 17.67 0.73 20.86 1.39 -3.04 0.46 -1.84 0.29 -4.88 0.57 2.26 0.06 3.33 0.02 5.58 0.08 -0.79 0.47 1.49 0.32 0.70 0.60 2.41 1.03 19.16 0.79 21.57 1.75 - 57 39 -> 40 0.00 0.00 0.00 0.00 0.00 0.00 -0.29 0.06 -0.71 0.33 -1.00 0.30 0.66 0.28 -10.66 0.21 -10.00 0.33 0.37 0.27 -11.37 0.37 -11.00 0.54 0.22 0.14 0.06 0.09 0.28 0.14 -0.29 0.02 -0.93 0.06 -1.23 0.06 -0.08 0.16 -0.87 0.13 -0.95 0.19 0.29 0.29 -12.24 0.35 -11.95 0.49 - 58 39 -> 41 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.01 -0.13 0.01 -0.20 0.01 1.43 0.16 -0.43 0.05 0.99 0.18 1.36 0.16 -0.56 0.05 0.79 0.18 -1.40 0.13 0.32 0.05 -1.08 0.16 -0.03 0.01 -0.03 0.00 -0.05 0.01 -1.42 0.12 0.29 0.05 -1.13 0.16 -0.06 0.06 -0.27 0.03 -0.33 0.06 - 59 39 -> 175 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.26 0.06 -0.02 0.03 -0.28 0.07 -0.27 0.06 -0.03 0.03 -0.30 0.07 0.24 0.06 -0.02 0.03 0.23 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.24 0.06 -0.02 0.03 0.23 0.07 -0.03 0.00 -0.05 0.01 -0.07 0.01 - 60 39 -> 176 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.02 -0.04 0.01 -0.12 0.03 0.39 0.12 -0.62 0.03 -0.23 0.13 0.31 0.14 -0.66 0.03 -0.35 0.15 -0.51 0.13 0.56 0.03 0.05 0.12 -0.06 0.01 -0.00 0.00 -0.06 0.01 -0.57 0.12 0.56 0.03 -0.01 0.11 -0.26 0.03 -0.10 0.03 -0.36 0.05 - 61 39 -> 177 0.00 0.00 0.00 0.00 0.00 0.00 -0.41 0.07 -0.65 0.06 -1.06 0.07 -0.98 0.35 0.39 0.22 -0.59 0.46 -1.39 0.34 -0.26 0.22 -1.65 0.48 -0.47 0.16 -0.40 0.11 -0.87 0.23 -0.32 0.03 -0.25 0.03 -0.57 0.03 -0.79 0.15 -0.65 0.11 -1.44 0.23 -2.18 0.25 -0.90 0.15 -3.09 0.34 - 62 39 -> 178 0.00 0.00 0.00 0.00 0.00 0.00 -0.37 0.08 -0.43 0.25 -0.80 0.32 -0.46 0.56 -1.84 0.17 -2.30 0.47 -0.83 0.59 -2.28 0.21 -3.10 0.52 -0.59 0.32 0.70 0.15 0.11 0.19 -0.64 0.04 -0.43 0.03 -1.07 0.05 -1.22 0.34 0.26 0.18 -0.96 0.18 -2.05 0.32 -2.01 0.22 -4.07 0.36 - 63 39 -> 179 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 -0.17 0.02 -0.22 0.02 0.13 0.03 -0.27 0.02 -0.14 0.02 0.07 0.03 -0.43 0.04 -0.36 0.03 -0.01 0.03 0.06 0.03 0.05 0.05 -0.00 0.00 -0.07 0.02 -0.08 0.02 -0.01 0.03 -0.01 0.04 -0.02 0.06 0.06 0.02 -0.44 0.05 -0.38 0.06 - 64 39 -> 180 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.03 0.00 -0.00 0.01 0.04 0.01 0.04 0.01 -0.01 0.01 0.02 0.01 0.01 0.01 0.04 0.00 -0.05 0.02 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 0.02 -0.02 0.02 0.02 0.01 -0.03 0.01 -0.01 0.02 - 65 40 -> 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.00 0.00 -0.04 0.00 0.14 0.02 -0.04 0.01 0.09 0.02 0.10 0.02 -0.05 0.01 0.06 0.02 -0.16 0.02 0.02 0.01 -0.13 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 0.02 0.02 0.01 -0.13 0.02 -0.05 0.01 -0.02 0.00 -0.08 0.01 - 66 40 -> 36 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 0.02 0.02 -0.00 0.00 0.02 0.02 0.01 0.02 -0.00 0.00 0.01 0.02 -0.03 0.02 -0.01 0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.01 0.01 -0.04 0.02 -0.01 0.01 -0.02 0.01 -0.03 0.01 - 67 40 -> 37 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 -0.04 0.00 -0.41 0.14 0.71 0.07 0.30 0.07 -0.44 0.14 0.70 0.07 0.26 0.07 0.35 0.15 -0.73 0.06 -0.38 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.35 0.15 -0.73 0.06 -0.38 0.10 -0.09 0.02 -0.03 0.01 -0.12 0.03 - 68 40 -> 38 0.00 0.00 0.00 0.00 0.00 0.00 -0.75 0.09 -0.12 0.01 -0.87 0.09 -1.14 0.69 0.74 0.12 -0.40 0.72 -1.89 0.63 0.62 0.12 -1.27 0.65 1.32 0.63 -0.68 0.09 0.64 0.64 -0.50 0.05 -0.03 0.00 -0.52 0.05 0.82 0.62 -0.71 0.09 0.11 0.64 -1.07 0.15 -0.09 0.04 -1.15 0.17 - 69 40 -> 39 0.00 0.00 0.00 0.00 0.00 0.00 -1.06 0.09 0.06 0.31 -1.00 0.30 0.89 0.15 -10.89 0.26 -10.00 0.33 -0.17 0.16 -10.83 0.46 -11.00 0.54 -0.28 0.06 0.56 0.14 0.28 0.14 -0.54 0.05 -0.70 0.02 -1.24 0.06 -0.83 0.09 -0.14 0.15 -0.96 0.19 -0.99 0.21 -10.97 0.44 -11.96 0.49 - 70 40 -> 40 0.00 0.00 0.00 0.00 0.00 0.00 3.57 0.29 0.69 0.22 4.26 0.41 -15.21 0.18 18.18 0.54 2.97 0.59 -11.64 0.32 18.88 0.66 7.23 0.92 -2.54 0.10 -1.14 0.16 -3.68 0.17 6.48 0.04 3.04 0.02 9.52 0.05 3.94 0.14 1.90 0.17 5.83 0.20 -7.71 0.33 20.77 0.64 13.07 0.95 - 71 40 -> 41 0.00 0.00 0.00 0.00 0.00 0.00 -0.31 0.01 0.19 0.38 -0.12 0.38 0.28 0.08 -4.74 0.34 -4.46 0.39 -0.03 0.08 -4.55 0.37 -4.58 0.43 -0.23 0.09 0.87 0.19 0.64 0.19 -0.23 0.01 -0.74 0.02 -0.97 0.02 -0.46 0.09 0.13 0.18 -0.33 0.20 -0.49 0.01 -4.42 0.43 -4.91 0.42 - 72 40 -> 175 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.05 0.00 -0.05 0.01 -0.18 0.06 -0.23 0.06 -0.06 0.01 -0.22 0.06 -0.28 0.06 0.04 0.02 0.06 0.06 0.10 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.06 0.06 0.10 0.07 -0.02 0.00 -0.16 0.02 -0.18 0.02 - 73 40 -> 176 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.06 0.01 -0.08 0.01 0.23 0.05 -0.43 0.07 -0.20 0.08 0.22 0.05 -0.50 0.08 -0.28 0.08 -0.25 0.05 0.42 0.08 0.17 0.08 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.25 0.05 0.41 0.07 0.16 0.08 -0.03 0.01 -0.08 0.01 -0.12 0.01 - 74 40 -> 177 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 0.02 -0.66 0.11 -0.96 0.12 -0.05 0.13 -1.59 0.25 -1.64 0.34 -0.35 0.14 -2.25 0.19 -2.60 0.29 0.06 0.09 0.57 0.06 0.62 0.07 -0.10 0.01 -0.41 0.02 -0.51 0.02 -0.04 0.08 0.15 0.05 0.12 0.08 -0.39 0.06 -2.09 0.22 -2.48 0.26 - 75 40 -> 178 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.01 -0.10 0.00 -0.18 0.00 0.48 0.08 -0.87 0.12 -0.39 0.06 0.40 0.09 -0.96 0.12 -0.56 0.06 -0.37 0.11 0.90 0.13 0.53 0.09 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.37 0.11 0.89 0.13 0.51 0.09 0.03 0.04 -0.08 0.02 -0.05 0.06 - 76 40 -> 179 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 -0.01 0.00 -0.07 0.01 0.04 0.08 -0.04 0.02 -0.00 0.08 -0.01 0.08 -0.06 0.02 -0.07 0.08 -0.15 0.06 0.01 0.01 -0.15 0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.06 0.01 0.01 -0.15 0.07 -0.16 0.04 -0.05 0.01 -0.22 0.05 - 77 40 -> 180 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.04 0.02 0.02 0.00 -0.02 0.01 -0.05 0.02 0.01 0.00 -0.04 0.01 0.05 0.01 -0.01 0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 -0.01 0.01 0.04 0.01 0.01 0.01 0.00 0.01 0.01 0.02 - 78 41 -> 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.36 0.03 -0.04 0.00 0.33 0.03 0.36 0.03 -0.04 0.00 0.33 0.03 -0.36 0.03 0.03 0.00 -0.33 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.36 0.03 0.03 0.00 -0.33 0.03 0.00 0.00 -0.01 0.00 -0.00 0.00 - 79 41 -> 36 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.10 0.02 -0.02 0.00 0.08 0.02 0.10 0.02 -0.02 0.00 0.08 0.02 -0.10 0.02 0.02 0.00 -0.08 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.02 0.02 0.00 -0.08 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 - 80 41 -> 37 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -10.43 0.11 0.53 0.03 -9.90 0.14 -10.43 0.11 0.53 0.03 -9.90 0.14 10.30 0.11 -0.54 0.03 9.76 0.13 0.00 0.00 0.00 0.00 0.00 0.00 10.30 0.11 -0.54 0.03 9.76 0.13 -0.13 0.00 -0.01 0.00 -0.14 0.00 - 81 41 -> 38 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 -11.04 0.09 0.77 0.05 -10.27 0.12 -11.04 0.09 0.76 0.05 -10.28 0.12 10.91 0.09 -0.78 0.05 10.13 0.11 0.00 0.00 0.00 0.00 0.00 0.00 10.91 0.09 -0.78 0.05 10.13 0.11 -0.13 0.00 -0.02 0.01 -0.15 0.01 - 82 41 -> 39 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.01 -0.11 0.01 -0.20 0.01 1.22 0.17 -0.23 0.07 0.99 0.18 1.13 0.16 -0.34 0.06 0.79 0.18 -1.08 0.16 0.01 0.04 -1.08 0.16 -0.03 0.01 -0.03 0.00 -0.05 0.01 -1.11 0.16 -0.02 0.04 -1.13 0.16 0.02 0.03 -0.36 0.09 -0.34 0.06 - 83 41 -> 40 0.00 0.00 0.00 0.00 0.00 0.00 -0.38 0.12 0.26 0.32 -0.12 0.38 -0.19 0.30 -4.27 0.25 -4.46 0.39 -0.57 0.21 -4.01 0.38 -4.58 0.43 0.31 0.21 0.33 0.10 0.64 0.19 -0.31 0.02 -0.67 0.01 -0.98 0.03 0.00 0.20 -0.34 0.10 -0.34 0.20 -0.57 0.06 -4.35 0.37 -4.91 0.42 - 84 41 -> 41 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.39 0.85 0.35 2.08 0.50 -130.48 2.22 16.31 0.46 -114.16 2.19 -129.24 2.48 17.16 0.13 -112.08 2.51 -57.83 1.00 -3.09 0.31 -60.92 0.97 6.43 0.08 2.82 0.04 9.25 0.11 -51.40 0.96 -0.27 0.32 -51.67 0.91 -180.64 2.07 16.89 0.22 -163.75 2.11 - 85 41 -> 175 0.00 0.00 0.00 0.00 0.00 0.00 -0.53 0.22 -0.15 0.02 -0.68 0.22 -14.36 1.33 0.35 0.10 -14.01 1.32 -14.89 1.23 0.20 0.11 -14.69 1.21 7.77 0.44 -0.18 0.07 7.59 0.43 -1.28 0.05 -0.04 0.02 -1.32 0.05 6.48 0.46 -0.22 0.07 6.27 0.42 -8.41 1.37 -0.02 0.08 -8.43 1.32 - 86 41 -> 176 0.00 0.00 0.00 0.00 0.00 0.00 -1.85 0.14 -0.05 0.01 -1.90 0.14 29.05 0.47 -0.33 0.03 28.72 0.48 27.21 0.40 -0.39 0.03 26.82 0.41 -29.23 0.48 0.39 0.06 -28.85 0.48 -1.52 0.09 -0.00 0.00 -1.52 0.09 -30.75 0.56 0.39 0.05 -30.36 0.56 -3.54 0.23 -0.00 0.04 -3.54 0.24 - 87 41 -> 177 0.00 0.00 0.00 0.00 0.00 0.00 -0.62 0.08 -0.51 0.06 -1.13 0.14 0.71 0.36 -0.43 0.27 0.28 0.55 0.09 0.42 -0.94 0.33 -0.85 0.67 -0.64 0.32 0.17 0.10 -0.48 0.38 -0.46 0.06 -0.33 0.05 -0.78 0.10 -1.10 0.28 -0.16 0.10 -1.26 0.30 -1.01 0.15 -1.10 0.34 -2.11 0.45 - 88 41 -> 178 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 -0.04 0.00 13.09 0.26 -0.59 0.05 12.50 0.30 13.06 0.26 -0.61 0.05 12.45 0.30 -12.98 0.27 0.64 0.04 -12.34 0.30 0.00 0.00 0.00 0.00 0.00 0.00 -12.98 0.27 0.64 0.04 -12.34 0.30 0.08 0.02 0.03 0.02 0.11 0.02 - 89 41 -> 179 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.14 0.03 -0.03 0.00 0.11 0.03 0.14 0.03 -0.03 0.00 0.11 0.03 -0.14 0.03 0.02 0.01 -0.12 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 0.03 0.02 0.01 -0.12 0.03 -0.01 0.00 -0.01 0.01 -0.01 0.00 - 90 41 -> 180 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.10 0.04 0.01 0.00 -0.09 0.03 -0.10 0.04 0.01 0.00 -0.09 0.03 0.10 0.04 -0.00 0.00 0.09 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.04 -0.00 0.00 0.09 0.03 -0.00 0.00 0.01 0.00 0.00 0.00 - 91 175 -> 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.03 0.01 -0.01 0.00 -0.01 0.00 -0.03 0.01 0.01 0.00 0.01 0.00 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.03 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 - 92 175 -> 36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 93 175 -> 37 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.27 0.04 0.13 0.03 0.39 0.05 0.27 0.04 0.13 0.03 0.39 0.05 -0.26 0.04 -0.12 0.03 -0.39 0.05 0.00 0.00 0.00 0.00 0.00 0.00 -0.26 0.04 -0.12 0.03 -0.39 0.05 0.00 0.00 0.00 0.00 0.01 0.00 - 94 175 -> 38 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.32 0.04 0.34 0.05 0.65 0.06 0.32 0.04 0.33 0.05 0.65 0.06 -0.31 0.04 -0.33 0.05 -0.64 0.06 0.00 0.00 0.00 0.00 0.00 0.00 -0.31 0.04 -0.33 0.05 -0.64 0.06 0.00 0.00 0.01 0.00 0.01 0.00 - 95 175 -> 39 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.00 -0.14 0.03 -0.14 0.05 -0.28 0.07 -0.15 0.03 -0.15 0.05 -0.30 0.07 0.14 0.03 0.09 0.04 0.23 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.03 0.09 0.04 0.23 0.07 -0.01 0.00 -0.06 0.01 -0.07 0.01 - 96 175 -> 40 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 0.00 -0.05 0.00 -0.09 0.03 -0.14 0.04 -0.23 0.06 -0.12 0.03 -0.17 0.04 -0.28 0.06 0.05 0.04 0.05 0.03 0.10 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.04 0.05 0.03 0.10 0.07 -0.07 0.01 -0.11 0.01 -0.18 0.02 - 97 175 -> 41 0.00 0.00 0.00 0.00 0.00 0.00 -0.43 0.46 -0.25 0.50 -0.68 0.22 -8.75 1.55 -5.26 1.38 -14.01 1.32 -9.18 1.26 -5.51 1.02 -14.69 1.21 4.99 0.40 2.60 0.32 7.59 0.43 -0.78 0.03 -0.44 0.02 -1.23 0.05 4.21 0.39 2.15 0.32 6.36 0.42 -4.98 1.07 -3.35 0.84 -8.33 1.31 - 98 175 -> 175 0.00 0.00 0.00 0.00 0.00 0.00 1.11 0.46 0.70 0.61 1.81 1.05 -74.24 1.01 20.46 0.65 -53.77 1.16 -73.12 0.83 21.16 1.07 -51.96 1.47 -12.31 1.07 -5.25 0.15 -17.57 1.00 2.15 0.06 2.61 0.04 4.76 0.08 -10.16 1.04 -2.64 0.18 -12.80 1.00 -83.29 0.32 18.52 0.94 -64.77 0.88 - 99 175 -> 176 0.00 0.00 0.00 0.00 0.00 0.00 -0.34 0.02 0.01 0.57 -0.34 0.58 -1.09 0.12 -2.86 0.21 -3.95 0.31 -1.43 0.12 -2.86 0.61 -4.29 0.67 0.66 0.15 -1.84 0.24 -1.19 0.25 -0.13 0.01 -0.82 0.03 -0.95 0.02 0.53 0.15 -2.67 0.22 -2.14 0.24 -0.90 0.05 -5.52 0.64 -6.43 0.62 - 100 175 -> 177 0.00 0.00 0.00 0.00 0.00 0.00 -0.34 0.05 -0.57 0.42 -0.91 0.41 0.24 0.11 -0.47 0.17 -0.22 0.25 -0.10 0.07 -1.03 0.37 -1.13 0.37 -0.24 0.09 0.18 0.11 -0.07 0.18 -0.30 0.05 -0.37 0.05 -0.67 0.06 -0.54 0.14 -0.20 0.11 -0.74 0.21 -0.63 0.10 -1.23 0.34 -1.87 0.30 - 101 175 -> 178 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.03 0.00 -0.37 0.06 -0.11 0.07 -0.48 0.10 -0.38 0.06 -0.13 0.07 -0.51 0.10 0.37 0.06 0.10 0.07 0.47 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.37 0.06 0.10 0.07 0.47 0.10 -0.01 0.00 -0.03 0.01 -0.04 0.01 - 102 175 -> 179 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.04 0.00 -0.05 0.00 -0.02 0.00 -0.04 0.00 -0.06 0.00 0.02 0.00 0.04 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.04 0.00 0.05 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 - 103 175 -> 180 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.01 0.00 0.02 0.00 0.01 0.00 0.01 0.00 0.02 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 - 104 176 -> 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.30 0.02 -0.00 0.00 0.30 0.02 0.30 0.02 -0.00 0.00 0.30 0.02 -0.30 0.02 0.01 0.00 -0.29 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 0.02 0.01 0.00 -0.29 0.02 0.00 0.00 0.00 0.00 0.00 0.00 - 105 176 -> 36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.07 0.02 0.02 0.00 0.08 0.02 0.07 0.02 0.02 0.00 0.08 0.02 -0.06 0.02 -0.02 0.00 -0.08 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 -0.02 0.00 -0.08 0.02 0.00 0.00 0.00 0.00 0.00 0.00 - 106 176 -> 37 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -10.44 0.10 0.21 0.08 -10.23 0.04 -10.44 0.10 0.21 0.08 -10.24 0.04 10.31 0.10 -0.20 0.08 10.11 0.04 0.00 0.00 0.00 0.00 0.00 0.00 10.31 0.10 -0.20 0.08 10.11 0.04 -0.13 0.00 0.00 0.00 -0.13 0.00 - 107 176 -> 38 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 -9.55 0.08 0.31 0.07 -9.24 0.13 -9.55 0.08 0.31 0.06 -9.25 0.13 9.43 0.08 -0.29 0.07 9.14 0.13 0.00 0.00 0.00 0.00 0.00 0.00 9.43 0.08 -0.29 0.07 9.14 0.13 -0.12 0.00 0.01 0.00 -0.11 0.00 - 108 176 -> 39 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.10 0.02 -0.12 0.03 0.66 0.15 -0.89 0.09 -0.23 0.13 0.65 0.15 -1.00 0.10 -0.35 0.15 -0.65 0.15 0.70 0.10 0.05 0.12 0.00 0.00 -0.06 0.01 -0.06 0.01 -0.65 0.15 0.64 0.09 -0.01 0.11 -0.00 0.00 -0.35 0.04 -0.36 0.04 - 109 176 -> 40 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.06 0.01 -0.08 0.01 -0.37 0.13 0.16 0.07 -0.20 0.08 -0.38 0.13 0.10 0.07 -0.28 0.08 0.37 0.13 -0.20 0.07 0.17 0.08 0.00 0.00 -0.00 0.00 -0.00 0.00 0.37 0.13 -0.20 0.07 0.16 0.08 -0.02 0.00 -0.10 0.00 -0.12 0.01 - 110 176 -> 41 0.00 0.00 0.00 0.00 0.00 0.00 -1.11 0.10 -0.79 0.07 -1.90 0.14 33.15 0.74 -4.43 0.39 28.72 0.48 32.04 0.72 -5.23 0.37 26.82 0.41 -32.69 0.77 3.85 0.45 -28.85 0.48 -1.19 0.08 -0.35 0.02 -1.54 0.11 -33.88 0.82 3.49 0.45 -30.39 0.57 -1.84 0.16 -1.73 0.14 -3.57 0.25 - 111 176 -> 175 0.00 0.00 0.00 0.00 0.00 0.00 -0.53 0.18 0.19 0.42 -0.34 0.58 -0.71 0.35 -3.24 0.36 -3.95 0.31 -1.23 0.20 -3.05 0.73 -4.29 0.67 0.88 0.29 -2.07 0.24 -1.19 0.25 -0.34 0.02 -0.61 0.02 -0.96 0.02 0.54 0.28 -2.68 0.25 -2.14 0.24 -0.69 0.12 -5.74 0.50 -6.43 0.62 - 112 176 -> 176 0.00 0.00 0.00 0.00 0.00 0.00 1.03 0.18 0.46 0.29 1.49 0.34 38.83 0.56 16.67 1.05 55.50 1.56 39.85 0.58 17.13 1.21 56.98 1.75 -72.14 0.66 -3.42 0.45 -75.56 1.03 2.88 0.07 2.53 0.02 5.41 0.06 -69.26 0.70 -0.89 0.46 -70.15 1.08 -29.41 0.70 16.24 0.98 -13.17 1.51 - 113 176 -> 177 0.00 0.00 0.00 0.00 0.00 0.00 -0.24 0.02 -0.03 0.38 -0.28 0.37 -0.05 0.24 -15.72 0.21 -15.77 0.16 -0.29 0.24 -15.76 0.26 -16.05 0.43 -0.11 0.23 0.06 0.03 -0.05 0.24 -0.12 0.02 -0.84 0.03 -0.96 0.04 -0.23 0.24 -0.78 0.03 -1.01 0.26 -0.52 0.04 -16.54 0.25 -17.06 0.22 - 114 176 -> 178 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.14 0.01 -0.17 0.01 14.10 0.29 -0.56 0.20 13.54 0.21 14.07 0.29 -0.70 0.20 13.37 0.22 -13.94 0.29 0.33 0.19 -13.61 0.25 0.00 0.00 -0.03 0.01 -0.03 0.01 -13.94 0.29 0.30 0.19 -13.64 0.24 0.13 0.00 -0.40 0.04 -0.27 0.04 - 115 176 -> 179 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.04 -0.05 0.01 -0.05 0.04 -0.00 0.04 -0.06 0.01 -0.06 0.04 0.00 0.04 0.03 0.01 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 0.01 0.03 0.04 -0.00 0.00 -0.03 0.01 -0.03 0.01 - 116 176 -> 180 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.05 0.03 0.01 0.00 -0.04 0.03 -0.05 0.03 0.01 0.00 -0.04 0.03 0.05 0.03 -0.02 0.00 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.03 -0.02 0.00 0.03 0.03 -0.00 0.00 -0.01 0.00 -0.01 0.00 - 117 177 -> 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.03 0.01 0.02 0.01 -0.01 0.01 0.03 0.01 0.02 0.01 0.01 0.01 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 0.01 -0.01 0.01 -0.00 0.00 0.01 0.00 0.01 0.00 - 118 177 -> 36 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.01 0.00 0.01 0.01 0.01 0.01 0.01 -0.00 0.01 0.00 0.01 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.01 -0.00 0.01 -0.00 0.00 0.01 0.00 0.01 0.00 - 119 177 -> 37 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.41 0.09 0.08 0.06 -0.33 0.07 -0.42 0.09 0.07 0.06 -0.35 0.07 0.41 0.09 -0.11 0.07 0.30 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.41 0.09 -0.11 0.07 0.30 0.08 -0.00 0.00 -0.04 0.02 -0.04 0.02 - 120 177 -> 38 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.03 0.00 -0.06 0.00 0.21 0.17 -0.35 0.09 -0.14 0.25 0.18 0.17 -0.38 0.09 -0.20 0.25 -0.20 0.17 0.43 0.09 0.23 0.25 0.00 0.00 0.00 0.00 0.00 0.00 -0.20 0.17 0.43 0.09 0.23 0.25 -0.02 0.01 0.05 0.02 0.03 0.02 - 121 177 -> 39 0.00 0.00 0.00 0.00 0.00 0.00 -0.69 0.07 -0.37 0.11 -1.06 0.07 0.49 0.22 -1.08 0.26 -0.59 0.46 -0.20 0.23 -1.45 0.26 -1.65 0.48 -0.56 0.12 -0.31 0.13 -0.87 0.23 -0.31 0.04 -0.29 0.02 -0.60 0.03 -0.87 0.12 -0.60 0.13 -1.47 0.23 -1.07 0.13 -2.05 0.24 -3.12 0.34 - 122 177 -> 40 0.00 0.00 0.00 0.00 0.00 0.00 -0.84 0.11 -0.12 0.02 -0.96 0.12 -1.43 0.37 -0.21 0.04 -1.64 0.34 -2.26 0.33 -0.33 0.04 -2.60 0.29 0.73 0.09 -0.10 0.03 0.62 0.07 -0.44 0.02 -0.03 0.01 -0.47 0.02 0.29 0.10 -0.14 0.04 0.15 0.09 -1.97 0.30 -0.47 0.06 -2.45 0.26 - 123 177 -> 41 0.00 0.00 0.00 0.00 0.00 0.00 -0.93 0.11 -0.19 0.04 -1.13 0.14 1.37 0.42 -1.09 0.14 0.28 0.55 0.44 0.52 -1.29 0.17 -0.85 0.67 -1.30 0.35 0.83 0.11 -0.48 0.38 -0.66 0.08 -0.08 0.03 -0.74 0.09 -1.97 0.30 0.75 0.10 -1.22 0.30 -1.53 0.36 -0.54 0.12 -2.07 0.44 - 124 177 -> 175 0.00 0.00 0.00 0.00 0.00 0.00 -0.55 0.42 -0.36 0.02 -0.91 0.41 -0.20 0.28 -0.02 0.03 -0.22 0.25 -0.76 0.38 -0.37 0.02 -1.13 0.37 -0.13 0.19 0.06 0.04 -0.07 0.18 -0.56 0.06 -0.11 0.01 -0.67 0.06 -0.69 0.21 -0.05 0.05 -0.74 0.20 -1.44 0.27 -0.42 0.05 -1.87 0.29 - 125 177 -> 176 0.00 0.00 0.00 0.00 0.00 0.00 -0.61 0.04 0.34 0.37 -0.28 0.37 1.70 0.07 -17.47 0.12 -15.77 0.16 1.09 0.08 -17.14 0.43 -16.05 0.43 -1.51 0.08 1.45 0.17 -0.05 0.24 -0.30 0.04 -0.78 0.02 -1.09 0.05 -1.81 0.09 0.67 0.18 -1.14 0.26 -0.72 0.11 -16.46 0.29 -17.19 0.22 - 126 177 -> 177 0.00 0.00 0.00 0.00 0.00 0.00 0.81 0.44 1.32 0.39 2.13 0.67 -62.85 1.24 18.33 0.85 -44.52 2.04 -62.04 1.32 19.66 1.20 -42.38 2.41 -6.98 0.50 -1.69 0.32 -8.66 0.52 4.57 0.04 2.99 0.03 7.56 0.06 -2.41 0.50 1.31 0.34 -1.10 0.52 -64.45 0.98 20.97 1.12 -43.48 2.01 - 127 177 -> 178 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.09 -0.38 0.17 -0.53 0.25 0.75 0.10 -4.04 0.33 -3.29 0.32 0.60 0.12 -4.42 0.33 -3.82 0.37 -0.89 0.08 0.52 0.25 -0.37 0.24 -0.23 0.02 -0.62 0.02 -0.85 0.02 -1.12 0.09 -0.10 0.26 -1.22 0.25 -0.52 0.07 -4.53 0.10 -5.05 0.17 - 128 177 -> 179 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 -0.10 0.01 -0.14 0.01 -0.10 0.02 0.00 0.02 -0.10 0.03 -0.15 0.02 -0.10 0.02 -0.24 0.04 0.09 0.01 -0.09 0.03 -0.00 0.03 -0.00 0.00 -0.02 0.00 -0.02 0.00 0.09 0.01 -0.11 0.03 -0.02 0.03 -0.06 0.01 -0.21 0.02 -0.27 0.03 - 129 177 -> 180 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.04 0.00 -0.02 0.00 0.01 0.00 -0.05 0.00 -0.04 0.00 -0.02 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.01 -0.01 0.01 -0.01 0.00 -0.04 0.01 -0.05 0.01 - 130 178 -> 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.87 0.05 -0.07 0.01 0.80 0.05 0.86 0.05 -0.08 0.01 0.78 0.05 -0.85 0.05 0.10 0.01 -0.75 0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.85 0.05 0.10 0.01 -0.75 0.04 0.02 0.00 0.02 0.01 0.04 0.01 - 131 178 -> 36 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.03 0.00 0.23 0.09 0.01 0.01 0.24 0.09 0.21 0.09 0.00 0.01 0.21 0.09 -0.18 0.10 0.03 0.02 -0.14 0.10 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 0.10 0.03 0.02 -0.14 0.10 0.03 0.01 0.04 0.01 0.07 0.02 - 132 178 -> 37 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.92 -0.15 0.02 -0.06 0.93 -42.34 2.94 -0.18 0.15 -42.52 2.83 -42.24 2.15 -0.34 0.16 -42.58 2.04 35.12 0.55 -0.25 0.18 34.87 0.50 -0.87 0.09 -0.03 0.01 -0.90 0.09 34.25 0.53 -0.27 0.18 33.97 0.49 -8.00 1.75 -0.61 0.11 -8.61 1.78 - 133 178 -> 38 0.00 0.00 0.00 0.00 0.00 0.00 -0.29 0.06 -0.55 0.06 -0.85 0.11 -17.32 0.42 1.17 0.17 -16.15 0.35 -17.61 0.47 0.62 0.14 -16.99 0.42 17.17 0.41 -2.02 0.15 15.15 0.39 -0.14 0.03 -0.16 0.02 -0.30 0.05 17.03 0.39 -2.17 0.15 14.86 0.36 -0.58 0.09 -1.56 0.07 -2.13 0.10 - 134 178 -> 39 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.11 -0.31 0.31 -0.80 0.32 -0.60 0.32 -1.70 0.40 -2.30 0.47 -1.09 0.37 -2.01 0.18 -3.10 0.52 0.04 0.32 0.07 0.15 0.11 0.19 -0.58 0.06 -0.52 0.03 -1.09 0.05 -0.54 0.31 -0.45 0.16 -0.98 0.17 -1.63 0.09 -2.46 0.31 -4.09 0.37 - 135 178 -> 40 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 -0.13 0.01 -0.18 0.00 -0.62 0.05 0.23 0.04 -0.39 0.06 -0.67 0.05 0.11 0.04 -0.56 0.06 0.50 0.06 0.02 0.04 0.53 0.09 0.00 0.00 -0.01 0.00 -0.01 0.00 0.50 0.06 0.01 0.04 0.51 0.09 -0.17 0.03 0.12 0.04 -0.05 0.06 - 136 178 -> 41 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 0.00 -0.04 0.00 13.48 0.35 -0.98 0.09 12.50 0.30 13.46 0.35 -1.00 0.09 12.45 0.30 -13.32 0.35 0.98 0.09 -12.34 0.30 0.00 0.00 0.00 0.00 0.00 0.00 -13.32 0.35 0.98 0.09 -12.34 0.30 0.14 0.00 -0.03 0.02 0.11 0.02 - 137 178 -> 175 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.03 0.00 -0.61 0.10 0.12 0.02 -0.48 0.10 -0.62 0.10 0.11 0.02 -0.51 0.10 0.60 0.10 -0.13 0.02 0.47 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.10 -0.13 0.02 0.47 0.10 -0.01 0.00 -0.03 0.01 -0.04 0.01 - 138 178 -> 176 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 -0.11 0.01 -0.17 0.01 14.54 0.27 -1.00 0.08 13.54 0.21 14.48 0.27 -1.11 0.08 13.37 0.22 -14.30 0.27 0.69 0.05 -13.61 0.25 -0.00 0.00 -0.03 0.01 -0.03 0.01 -14.30 0.27 0.66 0.05 -13.64 0.24 0.18 0.01 -0.45 0.04 -0.27 0.04 - 139 178 -> 177 0.00 0.00 0.00 0.00 0.00 0.00 -0.47 0.03 -0.07 0.23 -0.53 0.25 0.84 0.29 -4.13 0.16 -3.29 0.32 0.38 0.28 -4.20 0.18 -3.82 0.37 -0.38 0.25 0.00 0.07 -0.37 0.24 -0.25 0.03 -0.66 0.03 -0.92 0.02 -0.63 0.26 -0.66 0.05 -1.29 0.25 -0.25 0.05 -4.86 0.15 -5.11 0.16 - 140 178 -> 178 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.79 0.88 0.51 2.24 1.24 -129.86 2.17 16.28 0.64 -113.58 2.62 -128.50 2.11 17.16 0.89 -111.34 2.63 -60.63 1.64 -0.59 0.20 -61.22 1.66 5.28 0.15 3.08 0.02 8.36 0.16 -55.35 1.78 2.50 0.20 -52.86 1.82 -183.85 2.38 19.66 0.81 -164.20 3.09 - 141 178 -> 179 0.00 0.00 0.00 0.00 0.00 0.00 -0.25 0.15 -0.32 0.15 -0.57 0.28 -0.41 0.28 -16.60 0.28 -17.00 0.12 -0.66 0.37 -16.92 0.19 -17.57 0.26 0.26 0.23 0.59 0.05 0.85 0.27 -0.37 0.05 -0.60 0.02 -0.97 0.03 -0.11 0.20 -0.01 0.07 -0.12 0.25 -0.77 0.21 -16.92 0.22 -17.69 0.17 - 142 178 -> 180 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 0.02 -0.12 0.01 -0.30 0.02 -0.21 0.14 -0.15 0.02 -0.36 0.13 -0.38 0.14 -0.27 0.02 -0.66 0.12 0.10 0.13 -0.02 0.02 0.08 0.13 -0.08 0.02 -0.03 0.00 -0.10 0.02 0.03 0.13 -0.05 0.02 -0.02 0.14 -0.36 0.06 -0.32 0.04 -0.68 0.03 - 143 179 -> 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.03 0.00 0.13 0.04 0.19 0.01 0.32 0.05 0.11 0.04 0.18 0.01 0.29 0.04 -0.08 0.04 -0.04 0.01 -0.13 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.04 -0.04 0.01 -0.13 0.03 0.03 0.02 0.13 0.02 0.16 0.03 - 144 179 -> 36 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.04 0.00 -0.07 0.00 0.02 0.04 0.23 0.02 0.25 0.04 -0.01 0.04 0.18 0.02 0.18 0.04 0.03 0.03 -0.01 0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 -0.01 0.01 0.02 0.03 0.02 0.02 0.17 0.02 0.20 0.02 - 145 179 -> 37 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 0.04 -0.48 0.04 -0.66 0.02 -1.33 0.30 -0.57 0.19 -1.90 0.21 -1.51 0.28 -1.05 0.19 -2.56 0.21 1.07 0.23 -1.22 0.21 -0.14 0.16 -0.05 0.01 -0.19 0.03 -0.24 0.04 1.02 0.23 -1.40 0.23 -0.38 0.19 -0.48 0.07 -2.46 0.19 -2.94 0.22 - 146 179 -> 38 0.00 0.00 0.00 0.00 0.00 0.00 0.29 0.28 -0.57 0.05 -0.28 0.25 -8.98 0.39 -1.89 0.41 -10.87 0.74 -8.69 0.24 -2.45 0.44 -11.14 0.68 3.06 0.35 0.70 0.08 3.76 0.34 -0.43 0.05 -0.28 0.03 -0.71 0.05 2.62 0.37 0.42 0.09 3.05 0.36 -6.06 0.38 -2.03 0.41 -8.09 0.64 - 147 179 -> 39 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 -0.16 0.01 -0.22 0.02 -0.30 0.04 0.17 0.02 -0.14 0.02 -0.37 0.03 0.01 0.03 -0.36 0.03 0.08 0.05 -0.03 0.03 0.05 0.05 -0.02 0.01 -0.06 0.01 -0.07 0.02 0.06 0.05 -0.08 0.03 -0.02 0.06 -0.31 0.02 -0.08 0.05 -0.38 0.06 - 148 179 -> 40 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.03 0.00 -0.07 0.01 -0.09 0.06 0.09 0.03 -0.00 0.08 -0.13 0.06 0.06 0.03 -0.07 0.08 -0.13 0.07 -0.02 0.02 -0.15 0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.07 -0.02 0.02 -0.15 0.07 -0.26 0.04 0.04 0.02 -0.22 0.05 - 149 179 -> 41 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.85 0.01 -0.74 0.03 0.11 0.03 0.85 0.01 -0.74 0.03 0.11 0.03 -0.87 0.01 0.75 0.03 -0.12 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.87 0.01 0.75 0.03 -0.12 0.03 -0.02 0.00 0.01 0.00 -0.01 0.00 - 150 179 -> 175 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.07 0.01 0.01 0.01 -0.05 0.00 -0.07 0.01 0.01 0.01 -0.06 0.00 0.07 0.01 -0.02 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.01 -0.02 0.01 0.05 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 - 151 179 -> 176 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 0.78 0.02 -0.83 0.03 -0.05 0.04 0.78 0.02 -0.84 0.03 -0.06 0.04 -0.74 0.02 0.77 0.02 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.74 0.02 0.77 0.02 0.03 0.04 0.04 0.01 -0.07 0.00 -0.03 0.01 - 152 179 -> 177 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.10 0.01 -0.14 0.01 0.11 0.06 -0.21 0.03 -0.10 0.03 0.07 0.06 -0.31 0.03 -0.24 0.04 0.07 0.03 -0.07 0.02 -0.00 0.03 0.00 0.00 -0.02 0.00 -0.02 0.00 0.07 0.03 -0.09 0.02 -0.02 0.03 0.14 0.03 -0.41 0.03 -0.27 0.03 - 153 179 -> 178 0.00 0.00 0.00 0.00 0.00 0.00 -0.45 0.02 -0.12 0.27 -0.57 0.28 -0.52 0.19 -16.49 0.14 -17.00 0.12 -0.97 0.20 -16.61 0.27 -17.57 0.26 -0.96 0.12 1.81 0.24 0.85 0.27 -0.22 0.01 -0.79 0.03 -1.02 0.03 -1.19 0.13 1.02 0.22 -0.17 0.25 -2.15 0.11 -15.59 0.15 -17.74 0.17 - 154 179 -> 179 0.00 0.00 0.00 0.00 0.00 0.00 0.43 0.17 0.64 0.27 1.06 0.41 -18.95 0.18 12.50 0.34 -6.45 0.42 -18.52 0.21 13.13 0.55 -5.39 0.74 -1.53 0.20 -1.20 0.15 -2.73 0.19 3.64 0.06 3.13 0.02 6.76 0.08 2.11 0.25 1.93 0.15 4.03 0.24 -16.41 0.29 15.06 0.50 -1.35 0.67 - 155 179 -> 180 0.00 0.00 0.00 0.00 0.00 0.00 -0.35 0.15 0.45 0.64 0.10 0.64 1.15 0.20 -10.34 0.36 -9.18 0.42 0.80 0.31 -9.89 0.46 -9.09 0.73 -0.07 0.09 0.42 0.12 0.35 0.06 -0.37 0.04 -0.67 0.03 -1.04 0.04 -0.44 0.12 -0.25 0.15 -0.69 0.09 0.37 0.32 -10.14 0.43 -9.78 0.67 - 156 180 -> 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.06 0.00 -0.10 0.01 0.25 0.01 -0.76 0.02 -0.51 0.03 0.21 0.01 -0.82 0.02 -0.61 0.03 0.02 0.01 0.51 0.08 0.53 0.07 0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.01 0.51 0.08 0.52 0.07 0.23 0.02 -0.31 0.07 -0.09 0.05 - 157 180 -> 36 0.00 0.00 0.00 0.00 0.00 0.00 -0.75 0.24 -0.56 0.02 -1.31 0.24 0.38 0.03 -0.90 0.14 -0.53 0.15 -0.38 0.24 -1.46 0.15 -1.84 0.28 0.05 0.01 0.54 0.05 0.59 0.04 -0.78 0.06 -0.30 0.02 -1.08 0.06 -0.73 0.05 0.24 0.05 -0.49 0.09 -1.10 0.23 -1.22 0.14 -2.32 0.22 - 158 180 -> 37 0.00 0.00 0.00 0.00 0.00 0.00 -0.90 0.41 -0.20 0.17 -1.11 0.47 -3.56 0.13 2.95 0.45 -0.61 0.46 -4.46 0.51 2.74 0.52 -1.72 0.61 2.27 0.07 -2.47 0.29 -0.19 0.29 -0.85 0.06 -0.33 0.05 -1.18 0.04 1.43 0.08 -2.80 0.32 -1.37 0.27 -3.03 0.46 -0.06 0.31 -3.09 0.42 - 159 180 -> 38 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.03 -0.36 0.04 -0.48 0.06 -2.84 0.14 4.56 0.67 1.72 0.72 -2.96 0.17 4.20 0.65 1.24 0.73 2.16 0.03 -3.85 0.76 -1.68 0.75 -0.02 0.02 -0.20 0.02 -0.23 0.03 2.14 0.03 -4.05 0.76 -1.91 0.74 -0.82 0.17 0.15 0.19 -0.67 0.05 - 160 180 -> 39 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.03 0.00 -0.10 0.02 0.14 0.01 0.04 0.01 -0.11 0.02 0.12 0.02 0.01 0.01 0.01 0.01 -0.03 0.03 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.03 0.03 -0.02 0.02 -0.10 0.02 0.09 0.03 -0.01 0.02 - 161 180 -> 40 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.03 -0.02 0.01 -0.01 0.01 -0.02 0.03 -0.04 0.01 -0.07 0.01 0.11 0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.01 0.11 0.02 0.04 0.01 -0.08 0.01 0.09 0.03 0.01 0.02 - 162 180 -> 41 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.94 0.01 -1.02 0.02 -0.09 0.03 0.93 0.01 -1.02 0.02 -0.09 0.03 -0.94 0.02 1.03 0.02 0.09 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.94 0.02 1.03 0.02 0.09 0.03 -0.00 0.00 0.00 0.00 0.00 0.00 - 163 180 -> 175 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 0.01 0.06 0.01 0.02 0.00 -0.03 0.01 0.06 0.01 0.02 0.00 0.04 0.01 -0.06 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 -0.06 0.01 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 - 164 180 -> 176 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.94 0.01 -0.97 0.03 -0.04 0.03 0.94 0.01 -0.97 0.03 -0.04 0.03 -0.92 0.01 0.94 0.03 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.92 0.01 0.94 0.03 0.03 0.03 0.02 0.00 -0.03 0.00 -0.01 0.00 - 165 180 -> 177 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.02 0.01 -0.05 0.01 -0.02 0.00 0.02 0.01 -0.05 0.01 -0.04 0.00 0.03 0.01 -0.04 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 -0.04 0.01 -0.01 0.01 0.05 0.01 -0.10 0.02 -0.05 0.01 - 166 180 -> 178 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.02 -0.15 0.02 -0.30 0.02 2.26 0.05 -2.62 0.14 -0.36 0.13 2.11 0.04 -2.77 0.15 -0.66 0.12 -1.88 0.05 1.96 0.15 0.08 0.13 -0.07 0.02 -0.03 0.01 -0.10 0.02 -1.95 0.05 1.93 0.15 -0.02 0.14 0.16 0.05 -0.84 0.06 -0.68 0.03 - 167 180 -> 179 0.00 0.00 0.00 0.00 0.00 0.00 -0.40 0.19 0.50 0.63 0.10 0.64 -1.21 0.03 -7.97 0.41 -9.18 0.42 -1.61 0.19 -7.47 0.66 -9.09 0.73 0.13 0.04 0.22 0.06 0.35 0.06 -0.31 0.05 -0.79 0.03 -1.09 0.04 -0.18 0.08 -0.56 0.07 -0.74 0.10 -1.79 0.15 -8.04 0.68 -9.83 0.67 - 168 180 -> 180 0.00 0.00 0.00 0.00 0.00 0.00 2.14 0.28 1.78 0.29 3.92 0.47 -14.75 0.13 13.58 0.51 -1.17 0.62 -12.61 0.22 15.36 0.72 2.75 0.80 0.05 0.06 -2.78 0.19 -2.73 0.22 4.14 0.11 2.99 0.02 7.13 0.11 4.20 0.10 0.21 0.19 4.40 0.19 -8.41 0.20 15.56 0.84 7.15 0.89 + 0 35 -> 35 0.00 0.00 0.00 0.00 0.00 0.00 0.64 0.24 1.10 0.51 1.74 0.46 -18.91 0.30 15.70 0.36 -3.21 0.63 -18.27 0.08 16.80 0.85 -1.47 0.93 -2.05 0.30 -4.84 0.06 -6.88 0.31 3.35 0.04 2.82 0.01 6.16 0.05 1.30 0.27 -2.02 0.05 -0.72 0.28 -16.97 0.28 14.77 0.80 -2.19 0.96 + 1 35 -> 36 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 0.26 -0.51 0.24 -0.81 0.38 1.39 0.06 -8.52 0.15 -7.13 0.10 1.09 0.29 -9.03 0.16 -7.94 0.28 -0.16 0.03 -0.61 0.03 -0.77 0.04 -0.42 0.03 -0.87 0.02 -1.29 0.02 -0.58 0.06 -1.48 0.01 -2.06 0.06 0.51 0.23 -10.51 0.17 -10.00 0.24 + 2 35 -> 37 0.00 0.00 0.00 0.00 0.00 0.00 -0.42 0.01 -0.21 0.01 -0.63 0.00 -1.48 0.06 -0.04 0.14 -1.51 0.15 -1.90 0.06 -0.25 0.15 -2.14 0.15 1.29 0.04 -0.49 0.04 0.79 0.05 -0.27 0.03 -0.07 0.00 -0.35 0.02 1.02 0.04 -0.57 0.04 0.45 0.06 -0.88 0.04 -0.82 0.11 -1.70 0.09 + 3 35 -> 38 0.00 0.00 0.00 0.00 0.00 0.00 -0.54 0.09 -0.11 0.01 -0.64 0.10 -3.52 0.34 -1.49 0.08 -5.01 0.41 -4.06 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35 -> 179 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.03 0.00 0.17 0.04 0.13 0.02 0.30 0.06 0.15 0.04 0.12 0.02 0.27 0.05 -0.11 0.04 -0.01 0.01 -0.13 0.05 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.04 -0.01 0.01 -0.13 0.05 0.04 0.01 0.11 0.01 0.15 0.01 + 12 35 -> 180 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.06 0.01 -0.10 0.01 -0.22 0.02 -0.30 0.02 -0.52 0.04 -0.26 0.02 -0.35 0.02 -0.61 0.03 0.24 0.02 0.33 0.02 0.57 0.04 0.00 0.00 -0.00 0.00 -0.00 0.00 0.24 0.02 0.33 0.02 0.57 0.04 -0.03 0.01 -0.02 0.00 -0.05 0.00 + 13 36 -> 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.78 0.01 -0.03 0.38 -0.81 0.38 -0.28 0.03 -6.85 0.12 -7.13 0.10 -1.05 0.04 -6.89 0.28 -7.94 0.28 0.08 0.01 -0.85 0.06 -0.77 0.04 -0.48 0.00 -0.90 0.02 -1.38 0.02 -0.40 0.01 -1.75 0.07 -2.15 0.06 -1.45 0.05 -8.64 0.24 -10.09 0.24 + 14 36 -> 36 0.00 0.00 0.00 0.00 0.00 0.00 1.93 0.15 0.51 0.28 2.44 0.34 -1.33 0.07 17.90 0.34 16.57 0.34 0.60 0.07 18.41 0.08 19.01 0.13 -0.06 0.04 -5.10 0.35 -5.16 0.33 3.82 0.06 2.49 0.03 6.30 0.07 3.76 0.04 -2.61 0.32 1.15 0.29 4.35 0.08 15.80 0.29 20.16 0.33 + 15 36 -> 37 0.00 0.00 0.00 0.00 0.00 0.00 -0.41 0.06 0.31 0.34 -0.10 0.38 -1.69 0.03 -11.58 0.15 -13.27 0.17 -2.10 0.06 -11.27 0.26 -13.37 0.25 1.88 0.02 -2.78 0.13 -0.90 0.14 -0.40 0.04 -0.76 0.02 -1.16 0.04 1.47 0.06 -3.53 0.16 -2.06 0.18 -0.62 0.01 -14.81 0.17 -15.43 0.17 + 16 36 -> 38 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.01 -0.18 0.01 -0.26 0.01 -2.04 0.08 -0.68 0.15 -2.72 0.22 -2.11 0.08 -0.87 0.16 -2.98 0.23 1.83 0.04 0.23 0.13 2.06 0.17 -0.01 0.01 -0.07 0.01 -0.08 0.00 1.82 0.04 0.16 0.13 1.98 0.17 -0.29 0.04 -0.71 0.04 -1.00 0.06 + 17 36 -> 39 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.04 0.00 -0.08 0.02 -0.12 0.02 -0.04 0.00 -0.09 0.02 -0.13 0.02 0.02 0.00 0.03 0.01 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.03 0.01 0.06 0.01 -0.02 0.00 -0.06 0.01 -0.08 0.01 + 18 36 -> 40 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 0.02 0.01 0.01 0.01 0.03 0.02 0.01 0.01 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0.00 0.00 0.00 0.00 0.00 -0.41 0.17 0.45 0.88 0.04 0.89 1.16 0.28 -10.40 0.49 -9.24 0.58 0.74 0.43 -9.95 0.60 -9.20 0.98 -0.13 0.05 0.50 0.02 0.36 0.04 -0.38 0.04 -0.65 0.02 -1.03 0.04 -0.51 0.09 -0.15 0.03 -0.67 0.07 0.23 0.36 -10.10 0.59 -9.87 0.93 + 156 180 -> 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.06 0.00 -0.10 0.01 0.25 0.01 -0.77 0.03 -0.52 0.04 0.21 0.01 -0.83 0.03 -0.61 0.03 0.01 0.01 0.56 0.04 0.57 0.04 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 0.56 0.04 0.57 0.04 0.22 0.02 -0.27 0.02 -0.05 0.00 + 157 180 -> 36 0.00 0.00 0.00 0.00 0.00 0.00 -0.86 0.07 -0.55 0.02 -1.41 0.06 0.38 0.04 -0.82 0.05 -0.45 0.08 -0.49 0.08 -1.37 0.04 -1.86 0.11 0.05 0.01 0.53 0.03 0.58 0.02 -0.78 0.07 -0.29 0.02 -1.07 0.07 -0.73 0.06 0.24 0.02 -0.48 0.07 -1.22 0.11 -1.13 0.02 -2.34 0.13 + 158 180 -> 37 0.00 0.00 0.00 0.00 0.00 0.00 -0.84 0.56 -0.12 0.13 -0.96 0.54 -3.50 0.14 2.86 0.60 -0.64 0.64 -4.34 0.67 2.74 0.73 -1.60 0.82 2.24 0.08 -2.56 0.37 -0.32 0.32 -0.81 0.04 -0.36 0.03 -1.17 0.04 1.43 0.11 -2.92 0.38 -1.49 0.30 -2.91 0.60 -0.18 0.36 -3.09 0.57 + 159 180 -> 38 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.02 -0.36 0.06 -0.47 0.08 -2.78 0.16 4.99 0.40 2.22 0.26 -2.88 0.17 4.63 0.34 1.75 0.18 2.17 0.04 -4.38 0.20 -2.21 0.17 -0.01 0.01 -0.20 0.03 -0.21 0.04 2.16 0.04 -4.58 0.22 -2.42 0.20 -0.72 0.14 0.05 0.17 -0.67 0.07 + 160 180 -> 39 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.03 0.00 -0.09 0.01 0.14 0.02 0.05 0.01 -0.10 0.01 0.11 0.02 0.01 0.01 0.02 0.00 -0.05 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.05 0.00 -0.03 0.00 -0.09 0.01 0.07 0.02 -0.02 0.01 + 161 180 -> 40 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.01 -0.02 0.03 -0.03 0.02 -0.01 0.01 -0.03 0.03 -0.04 0.02 -0.07 0.01 0.11 0.02 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.01 0.11 0.02 0.04 0.02 -0.08 0.01 0.07 0.02 -0.00 0.01 + 162 180 -> 41 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.93 0.01 -1.04 0.02 -0.11 0.02 0.93 0.01 -1.04 0.02 -0.11 0.02 -0.93 0.01 1.04 0.02 0.11 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.93 0.01 1.04 0.02 0.11 0.02 -0.00 0.00 0.00 0.00 0.00 0.00 + 163 180 -> 175 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 0.00 0.06 0.00 0.03 0.00 -0.03 0.00 0.06 0.00 0.03 0.00 0.04 0.00 -0.06 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.06 0.00 -0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 + 164 180 -> 176 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.93 0.00 -0.99 0.02 -0.06 0.02 0.93 0.00 -0.99 0.02 -0.06 0.02 -0.91 0.00 0.96 0.02 0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.91 0.00 0.96 0.02 0.05 0.02 0.02 0.00 -0.03 0.00 -0.01 0.00 + 165 180 -> 177 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.02 0.01 -0.04 0.01 -0.02 0.00 0.01 0.01 -0.05 0.01 -0.04 0.00 0.04 0.01 -0.04 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 -0.04 0.01 -0.01 0.01 0.05 0.01 -0.09 0.02 -0.04 0.01 + 166 180 -> 178 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 0.03 -0.16 0.00 -0.30 0.03 2.27 0.04 -2.68 0.15 -0.42 0.15 2.12 0.03 -2.84 0.15 -0.72 0.13 -1.87 0.06 2.01 0.20 0.14 0.15 -0.06 0.02 -0.04 0.00 -0.10 0.02 -1.93 0.05 1.97 0.20 0.04 0.17 0.19 0.02 -0.87 0.05 -0.68 0.04 + 167 180 -> 179 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.06 0.53 0.89 0.04 0.89 -1.20 0.03 -8.04 0.56 -9.24 0.58 -1.69 0.08 -7.51 0.92 -9.20 0.98 0.13 0.06 0.24 0.03 0.36 0.04 -0.28 0.03 -0.80 0.02 -1.08 0.04 -0.15 0.09 -0.57 0.05 -0.72 0.08 -1.85 0.06 -8.08 0.96 -9.92 0.92 + 168 180 -> 180 0.00 0.00 0.00 0.00 0.00 0.00 2.11 0.08 1.89 0.26 4.00 0.18 -14.72 0.15 13.77 0.59 -0.94 0.72 -12.60 0.07 15.66 0.83 3.06 0.90 0.09 0.03 -2.72 0.21 -2.63 0.20 4.07 0.06 3.00 0.02 7.07 0.08 4.16 0.09 0.28 0.21 4.44 0.20 -8.44 0.13 15.94 0.94 7.50 1.06 =>> RECEPTOR Number Residue -> Residue SINT BINT TINT SVDW BVDW TVDW SELE BELE TELE SGAS BGAS TGAS SGB BGB TGB SGBSUR BGBSUR TGBSUR SGBSOL BGBSOL TGBSOL SGBTOT BGBTOT TGBTOT - 0 35 -> 35 0.00 0.00 0.00 0.00 0.00 0.00 0.74 0.25 0.97 0.40 1.71 0.33 -19.01 0.30 15.17 0.79 -3.83 1.03 -18.27 0.07 16.15 1.10 -2.12 1.15 -2.30 0.22 -4.95 0.25 -7.25 0.36 3.31 0.05 2.79 0.04 6.10 0.08 1.02 0.21 -2.16 0.22 -1.15 0.30 -17.25 0.21 13.98 0.90 -3.27 1.00 - 1 35 -> 36 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 0.26 -0.32 0.32 -0.53 0.51 1.38 0.04 -8.64 0.20 -7.26 0.20 1.17 0.28 -8.95 0.18 -7.79 0.38 -0.21 0.04 -1.03 0.20 -1.24 0.18 -0.43 0.04 -0.85 0.03 -1.28 0.03 -0.63 0.04 -1.89 0.17 -2.52 0.17 0.53 0.25 -10.84 0.15 -10.31 0.30 - 2 35 -> 37 0.00 0.00 0.00 0.00 0.00 0.00 -0.40 0.03 -0.22 0.02 -0.62 0.02 -1.50 0.05 0.08 0.19 -1.41 0.17 -1.90 0.04 -0.14 0.18 -2.04 0.18 1.36 0.04 -0.46 0.10 0.90 0.09 -0.29 0.03 -0.08 0.01 -0.37 0.04 1.07 0.03 -0.53 0.11 0.53 0.12 -0.83 0.03 -0.67 0.09 -1.50 0.08 - 3 35 -> 38 0.00 0.00 0.00 0.00 0.00 0.00 -0.53 0.09 -0.10 0.01 -0.63 0.10 -3.54 0.25 -1.48 0.16 -5.03 0.37 -4.07 0.33 -1.59 0.18 -5.66 0.47 3.15 0.20 1.11 0.10 4.26 0.25 -0.47 0.06 -0.05 0.01 -0.52 0.07 2.68 0.15 1.06 0.08 3.74 0.19 -1.39 0.21 -0.52 0.09 -1.91 0.29 - 4 35 -> 39 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.02 0.00 -0.09 0.02 -0.05 0.01 -0.14 0.02 -0.10 0.02 -0.06 0.01 -0.16 0.02 0.08 0.01 0.04 0.01 0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.01 0.04 0.01 0.12 0.02 -0.02 0.00 -0.02 0.00 -0.04 0.01 - 5 35 -> 40 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 -0.04 0.00 0.05 0.01 0.04 0.02 0.09 0.02 0.02 0.01 0.03 0.02 0.06 0.02 -0.07 0.01 -0.04 0.01 -0.11 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.01 -0.04 0.01 -0.11 0.02 -0.04 0.00 -0.01 0.00 -0.05 0.01 - 6 35 -> 41 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.49 0.03 -0.16 0.02 0.33 0.03 0.49 0.03 -0.16 0.02 0.33 0.03 -0.49 0.03 0.16 0.02 -0.33 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.03 0.16 0.02 -0.33 0.03 0.00 0.00 -0.00 0.00 0.00 0.00 - 7 36 -> 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.74 0.06 0.21 0.48 -0.53 0.51 -0.27 0.03 -6.99 0.21 -7.26 0.20 -1.00 0.08 -6.79 0.36 -7.79 0.38 0.04 0.01 -1.28 0.18 -1.24 0.18 -0.45 0.04 -0.91 0.04 -1.36 0.03 -0.41 0.04 -2.19 0.20 -2.60 0.16 -1.41 0.12 -8.98 0.31 -10.39 0.30 - 8 36 -> 36 0.00 0.00 0.00 0.00 0.00 0.00 2.11 0.43 0.64 0.27 2.76 0.57 -1.31 0.07 17.69 0.41 16.38 0.39 0.81 0.46 18.33 0.17 19.14 0.51 -0.24 0.05 -5.52 0.29 -5.76 0.31 2.37 0.07 2.41 0.02 4.79 0.07 2.13 0.11 -3.10 0.29 -0.97 0.37 2.94 0.37 15.23 0.31 18.17 0.42 - 9 36 -> 37 0.00 0.00 0.00 0.00 0.00 0.00 -0.44 0.07 0.15 0.32 -0.29 0.37 -1.68 0.06 -11.65 0.14 -13.33 0.15 -2.12 0.06 -11.49 0.36 -13.62 0.39 2.02 0.04 -2.45 0.25 -0.43 0.28 -0.55 0.06 -0.79 0.03 -1.34 0.05 1.47 0.04 -3.23 0.29 -1.76 0.28 -0.65 0.07 -14.73 0.12 -15.38 0.15 - 10 36 -> 38 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 -0.18 0.01 -0.25 0.01 -2.06 0.07 -0.69 0.12 -2.75 0.19 -2.13 0.08 -0.87 0.13 -3.00 0.19 1.94 0.06 0.31 0.13 2.25 0.18 -0.01 0.01 -0.07 0.01 -0.08 0.01 1.93 0.06 0.24 0.13 2.17 0.18 -0.20 0.03 -0.63 0.04 -0.83 0.04 - 11 36 -> 39 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.04 0.01 -0.08 0.01 -0.12 0.01 -0.05 0.01 -0.09 0.01 -0.13 0.02 0.04 0.01 0.06 0.01 0.10 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 0.06 0.01 0.10 0.01 -0.01 0.00 -0.03 0.00 -0.04 0.01 - 12 36 -> 40 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 0.02 0.02 0.01 0.01 -0.00 0.01 0.01 0.02 -0.01 0.01 -0.01 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.02 0.02 -0.01 0.00 -0.01 0.00 -0.01 0.00 - 13 36 -> 41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.68 0.01 -0.60 0.02 0.08 0.02 0.68 0.01 -0.60 0.02 0.08 0.02 -0.67 0.01 0.59 0.02 -0.08 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.67 0.01 0.59 0.02 -0.08 0.02 0.01 0.00 -0.01 0.00 -0.00 0.00 - 14 37 -> 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.01 -0.56 0.02 -0.62 0.02 -0.90 0.07 -0.51 0.11 -1.41 0.17 -0.97 0.06 -1.07 0.12 -2.04 0.18 0.93 0.07 -0.03 0.03 0.90 0.09 -0.01 0.00 -0.37 0.03 -0.38 0.04 0.92 0.07 -0.40 0.06 0.53 0.12 -0.05 0.01 -1.46 0.08 -1.51 0.07 - 15 37 -> 36 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.19 0.03 0.19 -0.29 0.37 0.07 0.27 -13.40 0.27 -13.33 0.15 -0.24 0.46 -13.38 0.11 -13.62 0.39 -0.26 0.28 -0.17 0.05 -0.43 0.28 -0.50 0.04 -0.92 0.02 -1.42 0.04 -0.76 0.26 -1.09 0.05 -1.85 0.28 -1.00 0.20 -14.46 0.15 -15.47 0.14 - 16 37 -> 37 0.00 0.00 0.00 0.00 0.00 0.00 0.76 0.49 0.55 0.39 1.31 0.85 10.87 0.24 23.53 0.44 34.40 0.65 11.64 0.63 24.08 0.63 35.72 1.18 -76.19 0.91 -8.29 0.37 -84.49 1.21 2.10 0.07 2.63 0.05 4.74 0.12 -74.09 0.88 -5.66 0.32 -79.75 1.13 -62.45 0.99 18.42 0.56 -44.03 1.22 - 17 37 -> 38 0.00 0.00 0.00 0.00 0.00 0.00 -0.46 0.03 -0.09 0.28 -0.55 0.29 16.63 0.49 -6.98 0.72 9.64 1.13 16.16 0.47 -7.07 0.62 9.09 1.02 -16.28 0.49 -5.64 0.46 -21.92 0.90 -0.31 0.03 -0.89 0.02 -1.20 0.05 -16.59 0.51 -6.53 0.46 -23.12 0.94 -0.42 0.06 -13.61 0.24 -14.03 0.21 - 18 37 -> 39 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.01 -0.12 0.02 -0.19 0.03 0.27 0.13 0.11 0.03 0.38 0.14 0.19 0.13 -0.01 0.04 0.18 0.15 -0.27 0.13 -0.30 0.04 -0.57 0.13 -0.03 0.02 -0.04 0.01 -0.07 0.03 -0.30 0.12 -0.33 0.04 -0.64 0.13 -0.11 0.03 -0.34 0.03 -0.45 0.06 - 19 37 -> 40 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 -0.04 0.00 0.24 0.05 0.06 0.02 0.30 0.07 0.23 0.05 0.03 0.02 0.26 0.07 -0.24 0.05 -0.13 0.04 -0.38 0.08 0.00 0.00 0.00 0.00 0.00 0.00 -0.24 0.05 -0.13 0.04 -0.38 0.08 -0.01 0.00 -0.10 0.02 -0.12 0.02 - 20 37 -> 41 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -8.94 0.11 -0.95 0.03 -9.90 0.14 -8.95 0.11 -0.96 0.03 -9.90 0.14 8.83 0.11 0.94 0.03 9.77 0.13 0.00 0.00 0.00 0.00 0.00 0.00 8.83 0.11 0.94 0.03 9.77 0.13 -0.11 0.00 -0.02 0.00 -0.13 0.00 - 21 38 -> 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.41 0.06 -0.22 0.05 -0.63 0.10 -4.48 0.34 -0.55 0.06 -5.03 0.37 -4.89 0.39 -0.76 0.10 -5.66 0.47 4.05 0.23 0.21 0.05 4.26 0.25 -0.36 0.04 -0.12 0.03 -0.47 0.07 3.69 0.20 0.10 0.04 3.79 0.19 -1.20 0.21 -0.67 0.09 -1.87 0.29 - 22 38 -> 36 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.01 -0.13 0.01 -0.25 0.01 -2.32 0.19 -0.43 0.05 -2.75 0.19 -2.44 0.20 -0.56 0.06 -3.00 0.19 2.28 0.17 -0.03 0.03 2.25 0.18 -0.04 0.01 -0.03 0.01 -0.07 0.01 2.25 0.17 -0.07 0.02 2.18 0.18 -0.20 0.05 -0.62 0.07 -0.82 0.04 - 23 38 -> 37 0.00 0.00 0.00 0.00 0.00 0.00 -0.63 0.04 0.08 0.32 -0.55 0.29 18.36 0.87 -8.72 0.34 9.64 1.13 17.73 0.91 -8.64 0.21 9.09 1.02 -18.03 0.82 -3.89 0.23 -21.92 0.90 -0.39 0.03 -0.89 0.02 -1.28 0.03 -18.42 0.84 -4.78 0.24 -23.20 0.93 -0.69 0.08 -13.42 0.19 -14.11 0.22 - 24 38 -> 38 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.28 0.82 0.34 1.41 0.61 4.29 0.37 21.90 0.57 26.20 0.87 4.89 0.25 22.72 0.51 27.61 0.65 -68.81 0.63 -4.25 0.12 -73.06 0.54 2.32 0.02 2.94 0.02 5.26 0.03 -66.49 0.64 -1.31 0.11 -67.80 0.56 -61.60 0.75 21.41 0.48 -40.19 0.84 - 25 38 -> 39 0.00 0.00 0.00 0.00 0.00 0.00 -0.31 0.02 0.67 0.29 0.36 0.29 1.88 0.19 -11.85 0.17 -9.97 0.23 1.57 0.20 -11.18 0.36 -9.61 0.23 -1.89 0.19 0.46 0.05 -1.43 0.18 -0.26 0.02 -0.74 0.02 -1.00 0.04 -2.15 0.18 -0.27 0.05 -2.42 0.15 -0.58 0.03 -11.46 0.34 -12.03 0.34 - 26 38 -> 40 0.00 0.00 0.00 0.00 0.00 0.00 -0.45 0.11 -0.42 0.05 -0.87 0.09 0.08 0.67 -0.48 0.07 -0.40 0.72 -0.37 0.57 -0.90 0.12 -1.27 0.65 0.00 0.66 0.25 0.05 0.26 0.70 -0.49 0.05 -0.17 0.02 -0.66 0.06 -0.49 0.68 0.09 0.04 -0.40 0.71 -0.86 0.12 -0.81 0.12 -1.67 0.15 - 27 38 -> 41 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 -8.76 0.10 -1.50 0.03 -10.27 0.12 -8.77 0.10 -1.51 0.03 -10.28 0.12 8.65 0.10 1.47 0.03 10.13 0.11 0.00 0.00 0.00 0.00 0.00 0.00 8.65 0.10 1.47 0.03 10.13 0.11 -0.11 0.00 -0.04 0.01 -0.15 0.01 - 28 39 -> 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.02 0.00 0.03 0.01 -0.17 0.02 -0.14 0.02 0.03 0.01 -0.18 0.02 -0.16 0.02 -0.03 0.01 0.14 0.01 0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.14 0.01 0.12 0.02 0.00 0.00 -0.04 0.01 -0.04 0.01 - 29 39 -> 36 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.03 0.01 -0.10 0.00 -0.12 0.01 -0.03 0.01 -0.11 0.00 -0.13 0.02 0.03 0.01 0.07 0.01 0.10 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.07 0.01 0.10 0.01 -0.00 0.00 -0.04 0.01 -0.04 0.01 - 30 39 -> 37 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 -0.14 0.02 -0.19 0.03 -0.59 0.09 0.97 0.09 0.38 0.14 -0.64 0.10 0.83 0.11 0.18 0.15 0.62 0.10 -1.19 0.08 -0.57 0.13 -0.02 0.01 -0.04 0.01 -0.06 0.03 0.60 0.10 -1.24 0.07 -0.64 0.13 -0.04 0.02 -0.41 0.04 -0.45 0.06 - 31 39 -> 38 0.00 0.00 0.00 0.00 0.00 0.00 -0.28 0.07 0.64 0.27 0.36 0.29 -2.17 0.13 -7.80 0.16 -9.97 0.23 -2.45 0.11 -7.16 0.32 -9.61 0.23 1.06 0.16 -2.48 0.08 -1.43 0.18 -0.20 0.02 -0.77 0.02 -0.97 0.04 0.86 0.17 -3.26 0.08 -2.40 0.16 -1.59 0.09 -10.42 0.28 -12.01 0.34 - 32 39 -> 39 0.00 0.00 0.00 0.00 0.00 0.00 0.64 0.27 0.86 0.31 1.50 0.57 2.55 0.48 16.81 0.55 19.37 1.03 3.19 0.66 17.67 0.73 20.86 1.39 -6.01 0.37 -5.79 0.51 -11.80 0.57 1.61 0.06 2.68 0.04 4.29 0.10 -4.40 0.33 -3.11 0.54 -7.51 0.61 -1.21 0.89 14.56 0.87 13.35 1.62 - 33 39 -> 40 0.00 0.00 0.00 0.00 0.00 0.00 -0.29 0.06 -0.71 0.33 -1.00 0.30 0.66 0.28 -10.66 0.21 -10.00 0.33 0.37 0.27 -11.37 0.37 -11.00 0.54 0.10 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0.64 9.50 1.00 - 41 40 -> 41 0.00 0.00 0.00 0.00 0.00 0.00 -0.31 0.01 0.19 0.38 -0.12 0.38 0.28 0.08 -4.74 0.34 -4.46 0.39 -0.03 0.08 -4.55 0.37 -4.58 0.43 -0.27 0.08 0.54 0.22 0.28 0.22 -0.25 0.01 -0.87 0.01 -1.12 0.02 -0.52 0.09 -0.33 0.22 -0.84 0.23 -0.54 0.01 -4.88 0.43 -5.42 0.42 - 42 41 -> 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.36 0.03 -0.04 0.00 0.33 0.03 0.36 0.03 -0.04 0.00 0.33 0.03 -0.36 0.03 0.03 0.00 -0.33 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.36 0.03 0.03 0.00 -0.33 0.03 0.00 0.00 -0.00 0.00 0.00 0.00 - 43 41 -> 36 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.10 0.02 -0.02 0.00 0.08 0.02 0.10 0.02 -0.02 0.00 0.08 0.02 -0.10 0.02 0.02 0.00 -0.08 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.02 0.02 0.00 -0.08 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 - 44 41 -> 37 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -10.43 0.11 0.53 0.03 -9.90 0.14 -10.43 0.11 0.53 0.03 -9.90 0.14 10.29 0.11 -0.53 0.03 9.77 0.13 0.00 0.00 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-22.61 0.66 -0.41 0.07 -13.57 0.26 -13.98 0.22 + 18 37 -> 39 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 -0.13 0.01 -0.21 0.01 0.24 0.07 0.09 0.03 0.34 0.03 0.15 0.07 -0.03 0.02 0.12 0.04 -0.24 0.07 -0.29 0.04 -0.53 0.02 -0.04 0.01 -0.04 0.01 -0.08 0.01 -0.29 0.07 -0.33 0.05 -0.62 0.02 -0.13 0.01 -0.36 0.03 -0.50 0.04 + 19 37 -> 40 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 -0.04 0.00 0.22 0.03 0.05 0.02 0.27 0.05 0.20 0.03 0.02 0.02 0.22 0.05 -0.22 0.03 -0.12 0.04 -0.34 0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.03 -0.12 0.04 -0.34 0.07 -0.01 0.00 -0.10 0.02 -0.11 0.02 + 20 37 -> 41 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -8.91 0.15 -0.95 0.03 -9.86 0.18 -8.91 0.15 -0.95 0.03 -9.87 0.18 8.80 0.14 0.93 0.03 9.73 0.17 0.00 0.00 0.00 0.00 0.00 0.00 8.80 0.14 0.93 0.03 9.73 0.17 -0.11 0.00 -0.02 0.00 -0.13 0.00 + 21 38 -> 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.41 0.05 -0.23 0.06 -0.64 0.10 -4.45 0.34 -0.56 0.08 -5.01 0.41 -4.87 0.38 -0.79 0.13 -5.65 0.51 4.04 0.27 0.23 0.06 4.26 0.32 -0.36 0.04 -0.12 0.04 -0.48 0.07 3.68 0.23 0.10 0.02 3.78 0.25 -1.18 0.15 -0.68 0.11 -1.87 0.27 + 22 38 -> 36 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.01 -0.14 0.01 -0.26 0.01 -2.29 0.19 -0.43 0.05 -2.72 0.22 -2.41 0.20 -0.57 0.06 -2.98 0.23 2.25 0.17 -0.02 0.02 2.23 0.18 -0.04 0.01 -0.04 0.01 -0.08 0.00 2.21 0.17 -0.06 0.02 2.15 0.19 -0.20 0.04 -0.63 0.04 -0.83 0.04 + 23 38 -> 37 0.00 0.00 0.00 0.00 0.00 0.00 -0.65 0.04 0.17 0.42 -0.48 0.38 18.02 0.69 -8.90 0.31 9.11 0.93 17.37 0.72 -8.74 0.22 8.63 0.86 -17.69 0.66 -3.73 0.05 -21.43 0.61 -0.38 0.04 -0.89 0.01 -1.26 0.03 -18.07 0.69 -4.62 0.06 -22.69 0.64 -0.70 0.05 -13.36 0.23 -14.06 0.23 + 24 38 -> 38 0.00 0.00 0.00 0.00 0.00 0.00 0.64 0.07 0.87 0.03 1.51 0.05 4.35 0.19 22.20 0.19 26.56 0.14 5.00 0.26 23.07 0.21 28.07 0.18 -68.79 0.72 -4.30 0.14 -73.09 0.58 2.31 0.01 2.95 0.01 5.26 0.01 -66.48 0.72 -1.35 0.13 -67.83 0.59 -61.49 0.82 21.72 0.32 -39.77 0.50 + 25 38 -> 39 0.00 0.00 0.00 0.00 0.00 0.00 -0.31 0.03 0.77 0.21 0.46 0.18 1.85 0.19 -11.82 0.20 -9.97 0.13 1.54 0.21 -11.05 0.41 -9.51 0.26 -1.85 0.18 0.47 0.07 -1.38 0.13 -0.25 0.02 -0.75 0.01 -1.00 0.01 -2.11 0.19 -0.28 0.07 -2.38 0.12 -0.56 0.03 -11.33 0.37 -11.89 0.35 + 26 38 -> 40 0.00 0.00 0.00 0.00 0.00 0.00 -0.41 0.12 -0.46 0.03 -0.86 0.11 -0.24 0.49 -0.52 0.06 -0.75 0.51 -0.64 0.39 -0.97 0.09 -1.61 0.41 0.31 0.51 0.27 0.06 0.58 0.56 -0.50 0.05 -0.18 0.02 -0.68 0.07 -0.19 0.53 0.08 0.05 -0.10 0.58 -0.83 0.14 -0.89 0.09 -1.72 0.17 + 27 38 -> 41 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 -8.73 0.12 -1.50 0.05 -10.23 0.15 -8.73 0.12 -1.51 0.05 -10.24 0.15 8.62 0.12 1.47 0.04 10.09 0.14 0.00 0.00 0.00 0.00 0.00 0.00 8.62 0.12 1.47 0.04 10.09 0.14 -0.11 0.00 -0.04 0.01 -0.15 0.01 + 28 39 -> 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.00 -0.02 0.00 0.04 0.01 -0.17 0.02 -0.13 0.02 0.03 0.01 -0.18 0.02 -0.15 0.03 -0.03 0.01 0.14 0.02 0.11 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.14 0.02 0.11 0.02 -0.00 0.00 -0.04 0.01 -0.04 0.01 + 29 39 -> 36 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.03 0.02 -0.10 0.01 -0.12 0.02 -0.03 0.02 -0.11 0.01 -0.13 0.02 0.03 0.02 0.07 0.00 0.09 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.07 0.00 0.09 0.02 -0.00 0.00 -0.04 0.00 -0.04 0.00 + 30 39 -> 37 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 -0.16 0.01 -0.21 0.01 -0.57 0.06 0.91 0.03 0.34 0.03 -0.63 0.07 0.76 0.02 0.12 0.04 0.60 0.06 -1.14 0.04 -0.53 0.02 -0.03 0.01 -0.05 0.00 -0.08 0.01 0.58 0.06 -1.19 0.04 -0.62 0.02 -0.05 0.02 -0.44 0.02 -0.49 0.04 + 31 39 -> 38 0.00 0.00 0.00 0.00 0.00 0.00 -0.31 0.01 0.77 0.18 0.46 0.18 -2.21 0.05 -7.76 0.16 -9.97 0.13 -2.51 0.04 -6.99 0.29 -9.51 0.26 1.13 0.15 -2.51 0.02 -1.38 0.13 -0.19 0.01 -0.78 0.02 -0.97 0.02 0.94 0.16 -3.29 0.04 -2.35 0.12 -1.57 0.12 -10.28 0.25 -11.86 0.35 + 32 39 -> 39 0.00 0.00 0.00 0.00 0.00 0.00 0.68 0.38 0.84 0.43 1.52 0.81 2.69 0.62 17.02 0.66 19.71 1.29 3.37 0.87 17.86 0.96 21.23 1.83 -5.98 0.51 -6.08 0.21 -12.06 0.56 1.59 0.05 2.65 0.02 4.24 0.07 -4.39 0.47 -3.43 0.22 -7.82 0.51 -1.02 1.20 14.43 1.15 13.41 2.28 + 33 39 -> 40 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 0.06 -0.80 0.14 -1.10 0.08 0.57 0.32 -10.79 0.12 -10.22 0.20 0.27 0.31 -11.58 0.13 -11.31 0.24 0.13 0.15 -0.57 0.09 -0.44 0.23 -0.32 0.03 -1.07 0.02 -1.39 0.05 -0.20 0.18 -1.64 0.09 -1.83 0.27 0.08 0.31 -13.22 0.21 -13.15 0.38 + 34 39 -> 41 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 -0.13 0.01 -0.19 0.02 1.35 0.14 -0.46 0.04 0.89 0.10 1.29 0.14 -0.59 0.05 0.70 0.09 -1.36 0.09 0.17 0.04 -1.19 0.05 -0.04 0.01 -0.03 0.01 -0.07 0.01 -1.40 0.08 0.14 0.03 -1.26 0.05 -0.11 0.06 -0.45 0.02 -0.56 0.04 + 35 40 -> 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.00 0.00 -0.04 0.01 0.15 0.01 -0.05 0.01 0.10 0.02 0.11 0.01 -0.05 0.01 0.06 0.02 -0.16 0.01 0.04 0.01 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 0.01 0.04 0.01 -0.12 0.02 -0.04 0.01 -0.01 0.00 -0.05 0.01 + 36 40 -> 36 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 0.03 0.02 -0.00 0.01 0.03 0.02 0.02 0.02 -0.01 0.01 0.02 0.02 -0.03 0.02 0.00 0.01 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 0.01 -0.03 0.02 -0.01 0.00 -0.01 0.00 -0.01 0.00 + 37 40 -> 37 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 -0.04 0.00 -0.48 0.08 0.74 0.04 0.27 0.05 -0.51 0.08 0.73 0.04 0.22 0.05 0.44 0.09 -0.78 0.05 -0.34 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.44 0.09 -0.78 0.05 -0.34 0.07 -0.07 0.01 -0.04 0.01 -0.11 0.02 + 38 40 -> 38 0.00 0.00 0.00 0.00 0.00 0.00 -0.73 0.11 -0.13 0.00 -0.86 0.11 -1.51 0.46 0.76 0.16 -0.75 0.51 -2.25 0.37 0.63 0.16 -1.61 0.41 1.42 0.49 -0.84 0.14 0.58 0.56 -0.62 0.06 -0.03 0.00 -0.65 0.06 0.79 0.52 -0.87 0.14 -0.07 0.57 -1.46 0.15 -0.23 0.02 -1.69 0.17 + 39 40 -> 39 0.00 0.00 0.00 0.00 0.00 0.00 -1.02 0.10 -0.07 0.09 -1.10 0.08 0.81 0.04 -11.03 0.24 -10.22 0.20 -0.21 0.14 -11.10 0.32 -11.31 0.24 -0.72 0.06 0.28 0.22 -0.44 0.23 -0.65 0.02 -0.89 0.02 -1.54 0.04 -1.37 0.08 -0.62 0.24 -1.99 0.27 -1.58 0.21 -11.72 0.41 -13.30 0.38 + 40 40 -> 40 0.00 0.00 0.00 0.00 0.00 0.00 3.45 0.30 0.73 0.28 4.19 0.57 -15.23 0.22 18.13 0.71 2.91 0.82 -11.77 0.37 18.87 0.91 7.10 1.26 -4.27 0.10 -1.77 0.14 -6.04 0.07 5.38 0.05 2.81 0.01 8.19 0.05 1.11 0.15 1.04 0.15 2.15 0.08 -10.66 0.47 19.91 0.86 9.25 1.33 + 41 40 -> 41 0.00 0.00 0.00 0.00 0.00 0.00 -0.31 0.01 -0.01 0.08 -0.32 0.10 0.30 0.07 -4.63 0.41 -4.32 0.48 -0.01 0.07 -4.64 0.44 -4.64 0.51 -0.29 0.07 0.51 0.16 0.22 0.23 -0.25 0.02 -0.87 0.02 -1.12 0.03 -0.54 0.09 -0.36 0.17 -0.90 0.25 -0.54 0.01 -5.00 0.27 -5.54 0.26 + 42 41 -> 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.37 0.05 -0.04 0.00 0.33 0.04 0.37 0.05 -0.04 0.00 0.33 0.04 -0.36 0.04 0.04 0.00 -0.33 0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.36 0.04 0.04 0.00 -0.33 0.04 0.00 0.00 -0.00 0.00 0.00 0.00 + 43 41 -> 36 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.09 0.02 -0.02 0.00 0.07 0.02 0.09 0.02 -0.02 0.00 0.07 0.02 -0.09 0.02 0.02 0.00 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.02 0.02 0.00 -0.07 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 + 44 41 -> 37 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -10.41 0.15 0.55 0.03 -9.86 0.18 -10.41 0.15 0.55 0.03 -9.87 0.18 10.28 0.15 -0.55 0.03 9.73 0.17 0.00 0.00 0.00 0.00 0.00 0.00 10.28 0.15 -0.55 0.03 9.73 0.17 -0.13 0.00 -0.00 0.00 -0.13 0.00 + 45 41 -> 38 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 -11.02 0.12 0.79 0.04 -10.23 0.15 -11.03 0.12 0.79 0.04 -10.24 0.15 10.89 0.12 -0.80 0.03 10.09 0.14 0.00 0.00 0.00 0.00 0.00 0.00 10.89 0.12 -0.80 0.03 10.09 0.14 -0.14 0.00 -0.01 0.01 -0.15 0.01 + 46 41 -> 39 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.01 -0.11 0.01 -0.19 0.02 1.14 0.04 -0.25 0.08 0.89 0.10 1.05 0.05 -0.36 0.07 0.70 0.09 -1.05 0.05 -0.14 0.04 -1.19 0.05 -0.05 0.01 -0.03 0.00 -0.08 0.01 -1.10 0.04 -0.17 0.05 -1.27 0.05 -0.04 0.00 -0.52 0.04 -0.57 0.05 + 47 41 -> 40 0.00 0.00 0.00 0.00 0.00 0.00 -0.38 0.03 0.06 0.12 -0.32 0.10 -0.15 0.29 -4.17 0.19 -4.32 0.48 -0.53 0.26 -4.11 0.26 -4.64 0.51 0.19 0.23 0.03 0.02 0.22 0.23 -0.35 0.01 -0.76 0.02 -1.11 0.03 -0.16 0.23 -0.73 0.03 -0.89 0.25 -0.69 0.03 -4.84 0.24 -5.53 0.26 + 48 41 -> 41 0.00 0.00 0.00 0.00 0.00 0.00 1.24 0.46 1.06 0.27 2.31 0.48 -130.63 2.85 16.04 0.39 -114.59 2.69 -129.39 3.14 17.10 0.15 -112.28 3.16 -65.06 0.45 -3.37 0.44 -68.43 0.31 4.07 0.13 2.61 0.06 6.68 0.18 -60.99 0.35 -0.76 0.49 -61.75 0.41 -190.37 2.88 16.34 0.34 -174.03 2.85 =>> LIGAND Number Residue -> Residue SINT BINT TINT SVDW BVDW TVDW SELE BELE TELE SGAS BGAS TGAS SGB BGB TGB SGBSUR BGBSUR TGBSUR SGBSOL BGBSOL TGBSOL SGBTOT BGBTOT TGBTOT - 0 175 -> 175 0.00 0.00 0.00 0.00 0.00 0.00 1.11 0.46 0.70 0.61 1.81 1.05 -74.24 1.01 20.46 0.65 -53.77 1.16 -73.12 0.83 21.16 1.07 -51.96 1.47 -16.21 1.02 -7.86 0.36 -24.06 1.08 1.62 0.04 2.38 0.04 3.99 0.05 -14.59 0.98 -5.48 0.39 -20.07 1.06 -87.72 0.48 15.68 0.81 -72.03 0.99 - 1 175 -> 176 0.00 0.00 0.00 0.00 0.00 0.00 -0.34 0.02 0.01 0.57 -0.34 0.58 -1.09 0.12 -2.86 0.21 -3.95 0.31 -1.43 0.12 -2.86 0.61 -4.29 0.67 0.62 0.13 -2.17 0.24 -1.55 0.28 -0.15 0.01 -0.94 0.03 -1.09 0.02 0.47 0.14 -3.11 0.22 -2.64 0.27 -0.96 0.04 -5.97 0.62 -6.92 0.62 - 2 175 -> 177 0.00 0.00 0.00 0.00 0.00 0.00 -0.34 0.05 -0.57 0.42 -0.91 0.41 0.24 0.11 -0.47 0.17 -0.22 0.25 -0.10 0.07 -1.03 0.37 -1.13 0.37 -0.24 0.10 0.23 0.15 -0.01 0.22 -0.32 0.06 -0.41 0.05 -0.73 0.07 -0.55 0.15 -0.18 0.13 -0.74 0.25 -0.65 0.11 -1.22 0.36 -1.87 0.34 - 3 175 -> 178 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.03 0.00 -0.37 0.06 -0.11 0.07 -0.48 0.10 -0.38 0.06 -0.13 0.07 -0.51 0.10 0.37 0.06 0.07 0.07 0.44 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.37 0.06 0.07 0.07 0.44 0.10 -0.01 0.00 -0.06 0.01 -0.07 0.01 - 4 175 -> 179 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.04 0.00 -0.05 0.00 -0.02 0.00 -0.04 0.00 -0.06 0.00 0.02 0.00 0.03 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.03 0.00 0.05 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 - 5 175 -> 180 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.01 0.00 0.02 0.00 0.01 0.00 0.01 0.00 0.02 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 - 6 176 -> 175 0.00 0.00 0.00 0.00 0.00 0.00 -0.53 0.18 0.19 0.42 -0.34 0.58 -0.71 0.35 -3.24 0.36 -3.95 0.31 -1.23 0.20 -3.05 0.73 -4.29 0.67 0.90 0.33 -2.45 0.26 -1.55 0.28 -0.45 0.03 -0.70 0.02 -1.14 0.04 0.46 0.31 -3.15 0.28 -2.69 0.26 -0.78 0.15 -6.20 0.46 -6.98 0.60 - 7 176 -> 176 0.00 0.00 0.00 0.00 0.00 0.00 1.03 0.18 0.46 0.29 1.49 0.34 38.83 0.56 16.67 1.05 55.50 1.56 39.85 0.58 17.13 1.21 56.98 1.75 -74.07 0.43 -4.92 0.36 -78.99 0.63 1.96 0.02 2.36 0.03 4.31 0.04 -72.11 0.43 -2.56 0.36 -74.67 0.62 -32.26 0.60 14.57 1.01 -17.69 1.53 - 8 176 -> 177 0.00 0.00 0.00 0.00 0.00 0.00 -0.24 0.02 -0.03 0.38 -0.28 0.37 -0.05 0.24 -15.72 0.21 -15.77 0.16 -0.29 0.24 -15.76 0.26 -16.05 0.43 -0.07 0.24 -0.05 0.06 -0.13 0.22 -0.13 0.02 -0.93 0.03 -1.05 0.05 -0.20 0.24 -0.98 0.04 -1.18 0.24 -0.49 0.05 -16.73 0.27 -17.23 0.24 - 9 176 -> 178 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.14 0.01 -0.17 0.01 14.10 0.29 -0.56 0.20 13.54 0.21 14.07 0.29 -0.70 0.20 13.37 0.22 -13.93 0.29 0.30 0.19 -13.63 0.24 0.00 0.00 -0.03 0.01 -0.03 0.01 -13.93 0.29 0.27 0.19 -13.66 0.23 0.14 0.00 -0.43 0.03 -0.29 0.03 - 10 176 -> 179 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.04 -0.05 0.01 -0.05 0.04 -0.00 0.04 -0.06 0.01 -0.06 0.04 0.00 0.04 0.03 0.01 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 0.01 0.03 0.04 -0.00 0.00 -0.03 0.00 -0.03 0.01 - 11 176 -> 180 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.05 0.03 0.01 0.00 -0.04 0.03 -0.05 0.03 0.01 0.00 -0.04 0.03 0.05 0.03 -0.01 0.00 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.03 -0.01 0.00 0.03 0.03 -0.00 0.00 -0.00 0.00 -0.01 0.00 - 12 177 -> 175 0.00 0.00 0.00 0.00 0.00 0.00 -0.55 0.42 -0.36 0.02 -0.91 0.41 -0.20 0.28 -0.02 0.03 -0.22 0.25 -0.76 0.38 -0.37 0.02 -1.13 0.37 0.09 0.20 -0.10 0.06 -0.01 0.22 -0.63 0.07 -0.12 0.01 -0.75 0.07 -0.55 0.22 -0.21 0.06 -0.76 0.23 -1.30 0.31 -0.59 0.07 -1.89 0.33 - 13 177 -> 176 0.00 0.00 0.00 0.00 0.00 0.00 -0.61 0.04 0.34 0.37 -0.28 0.37 1.70 0.07 -17.47 0.12 -15.77 0.16 1.09 0.08 -17.14 0.43 -16.05 0.43 -1.52 0.06 1.40 0.17 -0.13 0.22 -0.37 0.04 -0.84 0.01 -1.21 0.05 -1.89 0.07 0.56 0.17 -1.33 0.24 -0.80 0.09 -16.58 0.30 -17.38 0.24 - 14 177 -> 177 0.00 0.00 0.00 0.00 0.00 0.00 0.81 0.44 1.32 0.39 2.13 0.67 -62.85 1.24 18.33 0.85 -44.52 2.04 -62.04 1.32 19.66 1.20 -42.38 2.41 -10.20 0.64 -2.26 0.37 -12.46 0.69 3.76 0.06 2.81 0.05 6.57 0.08 -6.44 0.66 0.56 0.40 -5.89 0.72 -68.49 1.49 20.22 1.13 -48.27 2.49 - 15 177 -> 178 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.09 -0.38 0.17 -0.53 0.25 0.75 0.10 -4.04 0.33 -3.29 0.32 0.60 0.12 -4.42 0.33 -3.82 0.37 -0.87 0.08 0.12 0.26 -0.75 0.25 -0.28 0.02 -0.73 0.02 -1.01 0.02 -1.15 0.10 -0.61 0.26 -1.76 0.27 -0.55 0.07 -5.03 0.10 -5.59 0.15 - 16 177 -> 179 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 -0.10 0.01 -0.14 0.01 -0.10 0.02 0.00 0.02 -0.10 0.03 -0.15 0.02 -0.10 0.02 -0.24 0.04 0.09 0.02 -0.13 0.03 -0.04 0.04 -0.00 0.00 -0.02 0.00 -0.02 0.00 0.09 0.02 -0.15 0.03 -0.06 0.03 -0.06 0.01 -0.25 0.02 -0.31 0.03 + 0 175 -> 175 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.35 1.01 0.31 2.37 0.65 -74.84 0.55 20.49 0.91 -54.35 0.98 -73.48 0.40 21.50 1.21 -51.98 1.44 -15.57 0.46 -7.97 0.44 -23.53 0.89 1.59 0.02 2.37 0.02 3.96 0.03 -13.97 0.46 -5.60 0.46 -19.57 0.90 -87.45 0.29 15.90 0.96 -71.55 0.69 + 1 175 -> 176 0.00 0.00 0.00 0.00 0.00 0.00 -0.35 0.01 -0.33 0.22 -0.69 0.21 -1.06 0.14 -2.86 0.30 -3.92 0.43 -1.41 0.13 -3.19 0.41 -4.61 0.54 0.60 0.13 -2.18 0.25 -1.57 0.38 -0.16 0.01 -0.93 0.01 -1.09 0.02 0.44 0.13 -3.10 0.23 -2.66 0.37 -0.97 0.04 -6.30 0.18 -7.27 0.17 + 2 175 -> 177 0.00 0.00 0.00 0.00 0.00 0.00 -0.31 0.01 -0.75 0.16 -1.05 0.17 0.18 0.06 -0.50 0.20 -0.31 0.22 -0.12 0.05 -1.24 0.04 -1.37 0.08 -0.19 0.06 0.26 0.18 0.07 0.23 -0.28 0.03 -0.41 0.03 -0.69 0.04 -0.46 0.08 -0.15 0.17 -0.62 0.24 -0.59 0.07 -1.40 0.14 -1.98 0.22 + 3 175 -> 178 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.03 0.00 -0.35 0.04 -0.07 0.07 -0.42 0.04 -0.36 0.04 -0.09 0.07 -0.45 0.04 0.35 0.04 0.04 0.07 0.38 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.35 0.04 0.04 0.07 0.38 0.05 -0.01 0.00 -0.06 0.01 -0.07 0.01 + 4 175 -> 179 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.04 0.00 -0.06 0.00 -0.02 0.00 -0.04 0.00 -0.06 0.00 0.02 0.00 0.03 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.03 0.00 0.05 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 + 5 175 -> 180 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.01 0.00 0.01 0.00 0.03 0.00 -0.01 0.00 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 + 6 176 -> 175 0.00 0.00 0.00 0.00 0.00 0.00 -0.61 0.00 -0.08 0.21 -0.69 0.21 -0.54 0.21 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0.03 -0.29 0.03 + 10 176 -> 179 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.03 -0.05 0.01 -0.06 0.03 -0.00 0.03 -0.06 0.01 -0.07 0.03 0.00 0.03 0.03 0.01 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 0.03 0.03 -0.00 0.00 -0.03 0.00 -0.03 0.00 + 11 176 -> 180 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.07 0.02 0.01 0.00 -0.06 0.02 -0.07 0.02 0.01 0.00 -0.06 0.02 0.07 0.02 -0.01 0.00 0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.02 -0.01 0.00 0.05 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 + 12 177 -> 175 0.00 0.00 0.00 0.00 0.00 0.00 -0.70 0.19 -0.35 0.02 -1.05 0.17 -0.29 0.26 -0.02 0.04 -0.31 0.22 -1.00 0.10 -0.37 0.02 -1.37 0.08 0.14 0.24 -0.08 0.05 0.07 0.23 -0.60 0.03 -0.12 0.01 -0.71 0.03 -0.45 0.25 -0.19 0.05 -0.64 0.23 -1.45 0.19 -0.56 0.04 -2.01 0.20 + 13 177 -> 176 0.00 0.00 0.00 0.00 0.00 0.00 -0.61 0.04 0.43 0.41 -0.18 0.43 1.68 0.07 -17.52 0.13 -15.84 0.18 1.07 0.05 -17.10 0.51 -16.03 0.55 -1.53 0.08 1.37 0.23 -0.15 0.31 -0.36 0.03 -0.85 0.01 -1.21 0.03 -1.89 0.09 0.52 0.23 -1.36 0.32 -0.81 0.04 -16.57 0.31 -17.39 0.29 + 14 177 -> 177 0.00 0.00 0.00 0.00 0.00 0.00 0.86 0.57 1.49 0.46 2.35 0.80 -62.15 0.58 18.83 0.66 -43.32 1.21 -61.29 0.95 20.32 1.10 -40.98 1.83 -10.00 0.81 -2.34 0.31 -12.34 0.80 3.79 0.02 2.79 0.01 6.59 0.03 -6.21 0.80 0.45 0.30 -5.76 0.78 -67.50 0.23 20.77 1.00 -46.73 1.05 + 15 177 -> 178 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.12 -0.31 0.19 -0.44 0.31 0.78 0.12 -4.24 0.27 -3.46 0.31 0.65 0.12 -4.55 0.41 -3.90 0.50 -0.90 0.08 0.20 0.32 -0.70 0.34 -0.29 0.03 -0.72 0.01 -1.00 0.02 -1.18 0.10 -0.52 0.32 -1.70 0.36 -0.54 0.09 -5.06 0.12 -5.60 0.21 + 16 177 -> 179 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 -0.10 0.01 -0.15 0.01 -0.11 0.01 0.01 0.02 -0.10 0.03 -0.16 0.01 -0.09 0.02 -0.25 0.03 0.10 0.01 -0.14 0.04 -0.05 0.05 -0.00 0.00 -0.02 0.00 -0.02 0.00 0.09 0.01 -0.16 0.04 -0.07 0.05 -0.06 0.01 -0.25 0.02 -0.32 0.02 17 177 -> 180 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 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-5.13 0.14 -5.62 0.14 - 21 178 -> 178 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.79 0.88 0.51 2.24 1.24 -129.86 2.17 16.28 0.64 -113.58 2.62 -128.50 2.11 17.16 0.89 -111.34 2.63 -64.98 1.26 -3.09 0.32 -68.07 1.38 4.03 0.20 2.74 0.03 6.77 0.22 -60.95 1.44 -0.36 0.34 -61.30 1.57 -189.45 2.08 16.80 0.74 -172.64 2.65 - 22 178 -> 179 0.00 0.00 0.00 0.00 0.00 0.00 -0.25 0.15 -0.32 0.15 -0.57 0.28 -0.41 0.28 -16.60 0.28 -17.00 0.12 -0.66 0.37 -16.92 0.19 -17.57 0.26 0.22 0.24 0.56 0.04 0.78 0.23 -0.41 0.06 -0.67 0.03 -1.08 0.04 -0.19 0.21 -0.11 0.05 -0.30 0.21 -0.85 0.22 -17.03 0.18 -17.87 0.18 - 23 178 -> 180 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 0.02 -0.12 0.01 -0.30 0.02 -0.21 0.14 -0.15 0.02 -0.36 0.13 -0.38 0.14 -0.27 0.02 -0.66 0.12 0.14 0.13 -0.09 0.02 0.05 0.16 -0.12 0.03 -0.03 0.00 -0.15 0.03 0.02 0.15 -0.13 0.03 -0.11 0.18 -0.36 0.06 -0.40 0.04 -0.76 0.07 - 24 179 -> 175 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.07 0.01 0.01 0.01 -0.05 0.00 -0.07 0.01 0.01 0.01 -0.06 0.00 0.07 0.01 -0.02 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.01 -0.02 0.01 0.05 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 - 25 179 -> 176 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 0.78 0.02 -0.83 0.03 -0.05 0.04 0.78 0.02 -0.84 0.03 -0.06 0.04 -0.76 0.02 0.79 0.02 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.76 0.02 0.79 0.02 0.03 0.04 0.02 0.00 -0.05 0.00 -0.03 0.01 - 26 179 -> 177 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.10 0.01 -0.14 0.01 0.11 0.06 -0.21 0.03 -0.10 0.03 0.07 0.06 -0.31 0.03 -0.24 0.04 -0.01 0.04 -0.03 0.02 -0.04 0.04 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.01 0.04 -0.05 0.02 -0.06 0.03 0.06 0.02 -0.37 0.03 -0.31 0.03 - 27 179 -> 178 0.00 0.00 0.00 0.00 0.00 0.00 -0.45 0.02 -0.12 0.27 -0.57 0.28 -0.52 0.19 -16.49 0.14 -17.00 0.12 -0.97 0.20 -16.61 0.27 -17.57 0.26 -0.88 0.13 1.66 0.25 0.78 0.23 -0.25 0.02 -0.90 0.04 -1.15 0.04 -1.13 0.13 0.76 0.25 -0.37 0.22 -2.09 0.09 -15.85 0.17 -17.94 0.18 - 28 179 -> 179 0.00 0.00 0.00 0.00 0.00 0.00 0.43 0.17 0.64 0.27 1.06 0.41 -18.95 0.18 12.50 0.34 -6.45 0.42 -18.52 0.21 13.13 0.55 -5.39 0.74 -3.72 0.24 -1.68 0.13 -5.41 0.14 3.41 0.05 2.94 0.02 6.35 0.06 -0.32 0.28 1.25 0.13 0.94 0.19 -18.84 0.42 14.39 0.49 -4.45 0.77 - 29 179 -> 180 0.00 0.00 0.00 0.00 0.00 0.00 -0.35 0.15 0.45 0.64 0.10 0.64 1.15 0.20 -10.34 0.36 -9.18 0.42 0.80 0.31 -9.89 0.46 -9.09 0.73 -0.07 0.08 0.15 0.12 0.08 0.09 -0.43 0.04 -0.81 0.04 -1.23 0.04 -0.50 0.11 -0.65 0.16 -1.15 0.13 0.30 0.30 -10.54 0.39 -10.24 0.61 - 30 180 -> 175 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 0.01 0.06 0.01 0.02 0.00 -0.03 0.01 0.06 0.01 0.02 0.00 0.03 0.01 -0.06 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 -0.06 0.01 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 - 31 180 -> 176 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.94 0.01 -0.97 0.03 -0.04 0.03 0.94 0.01 -0.97 0.03 -0.04 0.03 -0.92 0.01 0.96 0.03 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.92 0.01 0.96 0.03 0.03 0.03 0.01 0.00 -0.02 0.00 -0.01 0.00 - 32 180 -> 177 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.02 0.01 -0.05 0.01 -0.02 0.00 0.02 0.01 -0.05 0.01 -0.04 0.00 -0.01 0.01 0.01 0.01 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.00 0.01 0.01 0.00 -0.05 0.01 -0.04 0.01 - 33 180 -> 178 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.02 -0.15 0.02 -0.30 0.02 2.26 0.05 -2.62 0.14 -0.36 0.13 2.11 0.04 -2.77 0.15 -0.66 0.12 -2.05 0.04 2.09 0.18 0.05 0.16 -0.11 0.03 -0.04 0.01 -0.14 0.03 -2.15 0.05 2.05 0.17 -0.10 0.18 -0.04 0.04 -0.71 0.06 -0.75 0.07 - 34 180 -> 179 0.00 0.00 0.00 0.00 0.00 0.00 -0.40 0.19 0.50 0.63 0.10 0.64 -1.21 0.03 -7.97 0.41 -9.18 0.42 -1.61 0.19 -7.47 0.66 -9.09 0.73 0.09 0.05 -0.01 0.06 0.08 0.09 -0.34 0.05 -0.93 0.03 -1.27 0.04 -0.25 0.09 -0.94 0.07 -1.19 0.13 -1.87 0.16 -8.41 0.64 -10.28 0.61 - 35 180 -> 180 0.00 0.00 0.00 0.00 0.00 0.00 2.14 0.28 1.78 0.29 3.92 0.47 -14.75 0.13 13.58 0.51 -1.17 0.62 -12.61 0.22 15.36 0.72 2.75 0.80 0.02 0.05 -4.44 0.30 -4.41 0.33 3.07 0.09 2.53 0.03 5.59 0.10 3.09 0.07 -1.91 0.31 1.18 0.27 -9.52 0.21 13.45 0.98 3.93 1.01 + 18 178 -> 175 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.03 0.00 -0.55 0.02 0.13 0.03 -0.42 0.04 -0.56 0.02 0.11 0.02 -0.45 0.04 0.54 0.02 -0.16 0.03 0.38 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.54 0.02 -0.16 0.03 0.38 0.05 -0.01 0.00 -0.05 0.01 -0.07 0.01 + 19 178 -> 176 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.11 0.01 -0.17 0.01 14.46 0.24 -1.01 0.09 13.45 0.15 14.41 0.24 -1.12 0.09 13.29 0.16 -14.26 0.24 0.72 0.06 -13.54 0.19 0.00 0.00 -0.03 0.00 -0.03 0.00 -14.26 0.24 0.69 0.06 -13.57 0.19 0.15 0.01 -0.43 0.03 -0.29 0.03 + 20 178 -> 177 0.00 0.00 0.00 0.00 0.00 0.00 -0.45 0.02 0.01 0.30 -0.44 0.31 0.78 0.39 -4.24 0.09 -3.46 0.31 0.34 0.38 -4.23 0.25 -3.90 0.50 -0.53 0.36 -0.17 0.07 -0.70 0.34 -0.26 0.01 -0.78 0.04 -1.04 0.03 -0.79 0.35 -0.94 0.07 -1.73 0.36 -0.45 0.03 -5.18 0.18 -5.63 0.20 + 21 178 -> 178 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.84 1.23 0.24 2.93 1.07 -130.06 2.52 16.50 0.79 -113.56 3.31 -128.36 2.15 17.73 0.63 -110.63 2.78 -64.32 0.89 -3.17 0.38 -67.49 1.19 4.16 0.05 2.74 0.02 6.90 0.06 -60.16 0.94 -0.43 0.39 -60.59 1.24 -188.52 2.08 17.30 0.34 -171.23 2.41 + 22 178 -> 179 0.00 0.00 0.00 0.00 0.00 0.00 -0.31 0.17 -0.34 0.19 -0.66 0.36 -0.47 0.28 -16.58 0.37 -17.04 0.11 -0.78 0.42 -16.92 0.26 -17.70 0.25 0.26 0.25 0.57 0.05 0.83 0.20 -0.45 0.03 -0.65 0.02 -1.10 0.04 -0.19 0.22 -0.08 0.04 -0.27 0.18 -0.96 0.20 -17.00 0.23 -17.97 0.14 + 23 178 -> 180 0.00 0.00 0.00 0.00 0.00 0.00 -0.19 0.02 -0.12 0.01 -0.30 0.03 -0.27 0.15 -0.15 0.01 -0.42 0.15 -0.46 0.13 -0.26 0.01 -0.72 0.13 0.19 0.16 -0.09 0.03 0.10 0.19 -0.12 0.04 -0.03 0.00 -0.15 0.04 0.07 0.19 -0.12 0.03 -0.04 0.22 -0.39 0.06 -0.38 0.04 -0.77 0.10 + 24 179 -> 175 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.07 0.00 0.01 0.00 -0.06 0.00 -0.07 0.00 0.01 0.00 -0.06 0.00 0.07 0.00 -0.02 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.00 -0.02 0.00 0.05 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 + 25 179 -> 176 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 0.77 0.02 -0.83 0.02 -0.06 0.03 0.77 0.02 -0.84 0.02 -0.07 0.03 -0.75 0.02 0.79 0.02 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.75 0.02 0.79 0.02 0.03 0.03 0.02 0.00 -0.05 0.00 -0.03 0.00 + 26 179 -> 177 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.11 0.01 -0.15 0.01 0.09 0.06 -0.20 0.04 -0.10 0.03 0.05 0.07 -0.30 0.04 -0.25 0.03 0.00 0.05 -0.05 0.01 -0.05 0.05 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.05 -0.07 0.00 -0.07 0.05 0.05 0.02 -0.37 0.04 -0.32 0.02 + 27 179 -> 178 0.00 0.00 0.00 0.00 0.00 0.00 -0.46 0.01 -0.20 0.35 -0.66 0.36 -0.64 0.14 -16.40 0.05 -17.04 0.11 -1.09 0.12 -16.60 0.36 -17.70 0.25 -0.79 0.07 1.63 0.27 0.83 0.20 -0.24 0.02 -0.93 0.03 -1.18 0.04 -1.04 0.07 0.70 0.25 -0.34 0.20 -2.13 0.08 -15.91 0.20 -18.04 0.14 + 28 179 -> 179 0.00 0.00 0.00 0.00 0.00 0.00 0.39 0.18 0.70 0.31 1.09 0.48 -18.96 0.21 12.39 0.42 -6.57 0.55 -18.58 0.28 13.10 0.73 -5.48 0.99 -3.64 0.29 -1.69 0.18 -5.33 0.11 3.42 0.05 2.95 0.00 6.37 0.05 -0.22 0.34 1.26 0.19 1.05 0.16 -18.79 0.58 14.36 0.63 -4.43 1.04 + 29 179 -> 180 0.00 0.00 0.00 0.00 0.00 0.00 -0.41 0.17 0.45 0.88 0.04 0.89 1.16 0.28 -10.40 0.49 -9.24 0.58 0.74 0.43 -9.95 0.60 -9.20 0.98 -0.13 0.05 0.23 0.05 0.10 0.10 -0.44 0.04 -0.78 0.02 -1.22 0.05 -0.57 0.09 -0.55 0.08 -1.12 0.15 0.18 0.35 -10.50 0.53 -10.33 0.84 + 30 180 -> 175 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 0.00 0.06 0.00 0.03 0.00 -0.03 0.00 0.06 0.00 0.03 0.00 0.03 0.00 -0.06 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.06 0.00 -0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 + 31 180 -> 176 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.93 0.00 -0.99 0.02 -0.06 0.02 0.93 0.00 -0.99 0.02 -0.06 0.02 -0.92 0.00 0.97 0.02 0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.92 0.00 0.97 0.02 0.05 0.02 0.01 0.00 -0.02 0.00 -0.00 0.00 + 32 180 -> 177 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.02 0.01 -0.04 0.01 -0.02 0.00 0.01 0.01 -0.05 0.01 -0.04 0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 0.01 0.00 -0.05 0.01 -0.04 0.01 + 33 180 -> 178 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 0.03 -0.16 0.00 -0.30 0.03 2.27 0.04 -2.68 0.15 -0.42 0.15 2.12 0.03 -2.84 0.15 -0.72 0.13 -2.04 0.05 2.15 0.22 0.10 0.19 -0.09 0.03 -0.04 0.00 -0.14 0.03 -2.14 0.06 2.10 0.22 -0.03 0.22 -0.02 0.04 -0.74 0.07 -0.75 0.09 + 34 180 -> 179 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.06 0.53 0.89 0.04 0.89 -1.20 0.03 -8.04 0.56 -9.24 0.58 -1.69 0.08 -7.51 0.92 -9.20 0.98 0.09 0.08 0.01 0.05 0.10 0.10 -0.31 0.04 -0.95 0.02 -1.26 0.05 -0.21 0.11 -0.94 0.07 -1.15 0.15 -1.91 0.09 -8.45 0.89 -10.36 0.84 + 35 180 -> 180 0.00 0.00 0.00 0.00 0.00 0.00 2.11 0.08 1.89 0.26 4.00 0.18 -14.72 0.15 13.77 0.59 -0.94 0.72 -12.60 0.07 15.66 0.83 3.06 0.90 0.05 0.03 -4.31 0.32 -4.26 0.30 3.02 0.09 2.53 0.04 5.55 0.12 3.08 0.09 -1.79 0.34 1.29 0.28 -9.53 0.08 13.88 1.11 4.35 1.15 =>> DELTA Number Residue -> Residue SINT BINT TINT SVDW BVDW TVDW SELE BELE TELE SGAS BGAS TGAS SGB BGB TGB SGBSUR BGBSUR TGBSUR SGBSOL BGBSOL TGBSOL SGBTOT BGBTOT TGBTOT - 0 35 -> 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.25 0.01 0.27 0.03 0.52 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.25 0.01 0.27 0.03 0.52 0.03 0.25 0.01 0.27 0.03 0.52 0.03 - 1 35 -> 36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.28 0.02 0.33 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.28 0.02 0.34 0.02 0.06 0.00 0.28 0.02 0.34 0.02 - 2 35 -> 37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 -0.08 0.03 -0.13 0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 -0.08 0.03 -0.13 0.04 -0.05 0.01 -0.08 0.03 -0.13 0.04 - 3 35 -> 38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.01 -0.15 0.03 -0.26 0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.01 -0.15 0.03 -0.26 0.04 -0.11 0.01 -0.15 0.03 -0.26 0.04 - 4 35 -> 39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 -0.04 0.01 -0.01 0.00 -0.03 0.00 -0.04 0.01 + 0 35 -> 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.01 0.27 0.03 0.53 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.01 0.27 0.03 0.53 0.02 0.26 0.01 0.27 0.03 0.53 0.02 + 1 35 -> 36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.28 0.02 0.34 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.28 0.02 0.34 0.02 0.06 0.00 0.28 0.02 0.34 0.02 + 2 35 -> 37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.10 0.01 -0.16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.10 0.01 -0.16 0.01 -0.06 0.00 -0.10 0.01 -0.16 0.01 + 3 35 -> 38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.01 -0.14 0.02 -0.24 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.01 -0.14 0.02 -0.24 0.02 -0.10 0.01 -0.14 0.02 -0.24 0.02 + 4 35 -> 39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.03 0.00 -0.01 0.00 -0.02 0.00 -0.03 0.00 5 35 -> 40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 6 35 -> 41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 - 7 35 -> 175 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.00 0.00 -0.03 0.01 -0.02 0.00 -0.00 0.00 -0.03 0.01 0.02 0.00 0.00 0.00 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.03 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 - 8 35 -> 176 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.47 0.02 -0.17 0.02 0.30 0.02 0.47 0.02 -0.17 0.02 0.30 0.02 -0.47 0.02 0.17 0.02 -0.29 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.47 0.02 0.17 0.02 -0.29 0.02 0.01 0.00 -0.00 0.00 0.00 0.00 - 9 35 -> 177 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.01 0.01 0.00 0.02 0.01 0.01 0.01 0.01 0.00 0.02 0.01 -0.01 0.01 -0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 - 10 35 -> 178 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 0.96 0.03 -0.17 0.06 0.80 0.05 0.95 0.03 -0.17 0.06 0.78 0.05 -0.94 0.03 0.19 0.06 -0.75 0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.94 0.03 0.19 0.06 -0.75 0.04 0.02 0.00 0.02 0.01 0.04 0.01 - 11 35 -> 179 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.03 0.00 0.18 0.03 0.14 0.01 0.32 0.05 0.17 0.03 0.12 0.01 0.29 0.04 -0.12 0.03 -0.00 0.01 -0.13 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.03 -0.00 0.01 -0.13 0.03 0.04 0.01 0.12 0.02 0.16 0.03 - 12 35 -> 180 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.06 0.01 -0.10 0.01 -0.21 0.03 -0.30 0.02 -0.51 0.03 -0.25 0.02 -0.36 0.02 -0.61 0.03 0.22 0.03 0.31 0.04 0.53 0.07 0.00 0.00 -0.00 0.00 -0.00 0.00 0.22 0.03 0.30 0.04 0.52 0.07 -0.03 0.01 -0.05 0.04 -0.09 0.05 - 13 36 -> 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 0.29 0.02 0.33 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 0.29 0.02 0.33 0.02 0.05 0.01 0.29 0.02 0.33 0.02 - 14 36 -> 36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.18 0.02 0.30 0.06 0.48 0.05 1.44 0.10 0.08 0.01 1.52 0.11 1.62 0.11 0.38 0.06 2.00 0.11 1.62 0.11 0.38 0.06 2.00 0.11 - 15 36 -> 37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.01 -0.12 0.05 -0.24 0.06 0.13 0.02 0.05 0.01 0.17 0.02 0.01 0.02 -0.07 0.05 -0.07 0.07 0.01 0.02 -0.07 0.05 -0.07 0.07 - 16 36 -> 38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.01 -0.08 0.00 -0.18 0.02 0.00 0.00 0.00 0.00 0.01 0.00 -0.10 0.02 -0.07 0.01 -0.17 0.02 -0.10 0.02 -0.07 0.01 -0.17 0.02 - 17 36 -> 39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 0.01 -0.04 0.01 -0.01 0.00 -0.03 0.01 -0.04 0.01 - 18 36 -> 40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.01 -0.01 0.00 -0.01 0.00 -0.02 0.01 + 7 35 -> 175 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.00 0.00 -0.03 0.01 -0.02 0.01 -0.00 0.00 -0.03 0.01 0.02 0.01 0.00 0.00 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.03 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 + 8 35 -> 176 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.46 0.03 -0.16 0.01 0.30 0.03 0.46 0.03 -0.16 0.01 0.30 0.03 -0.46 0.03 0.16 0.01 -0.30 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.46 0.03 0.16 0.01 -0.30 0.03 0.01 0.00 -0.00 0.00 0.00 0.00 + 9 35 -> 177 0.00 0.00 0.00 0.00 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0.01 -0.02 0.00 -0.05 0.00 + 13 36 -> 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.30 0.02 0.34 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.30 0.02 0.34 0.02 0.04 0.00 0.30 0.02 0.34 0.02 + 14 36 -> 36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.01 0.33 0.04 0.50 0.05 1.40 0.09 0.08 0.02 1.47 0.11 1.57 0.10 0.41 0.06 1.98 0.15 1.57 0.10 0.41 0.06 1.98 0.15 + 15 36 -> 37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.01 -0.16 0.01 -0.28 0.01 0.12 0.00 0.05 0.01 0.17 0.01 -0.01 0.00 -0.11 0.02 -0.11 0.02 -0.01 0.00 -0.11 0.02 -0.11 0.02 + 16 36 -> 38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.01 -0.07 0.00 -0.17 0.02 0.00 0.00 0.00 0.00 0.01 0.00 -0.09 0.01 -0.07 0.00 -0.16 0.01 -0.09 0.01 -0.07 0.00 -0.16 0.01 + 17 36 -> 39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 -0.04 0.00 -0.01 0.00 -0.03 0.00 -0.04 0.00 + 18 36 -> 40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 19 36 -> 41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 - 20 36 -> 175 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.03 0.00 0.00 0.00 -0.03 0.00 0.03 0.00 0.00 0.00 0.03 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 21 36 -> 176 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.66 0.01 -0.58 0.02 0.08 0.02 0.66 0.01 -0.58 0.02 0.08 0.02 -0.65 0.01 0.57 0.02 -0.08 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.65 0.01 0.57 0.02 -0.08 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 - 22 36 -> 177 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.01 0.01 0.01 0.00 0.01 0.01 0.01 -0.00 0.01 0.00 0.01 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.01 -0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.00 - 23 36 -> 178 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.03 0.00 1.35 0.01 -1.11 0.10 0.24 0.09 1.34 0.01 -1.13 0.10 0.21 0.09 -1.30 0.01 1.16 0.10 -0.14 0.10 0.00 0.00 0.00 0.00 0.00 0.00 -1.30 0.01 1.16 0.10 -0.14 0.10 0.04 0.01 0.03 0.01 0.07 0.02 - 24 36 -> 179 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.03 0.00 -0.07 0.00 0.08 0.02 0.17 0.02 0.25 0.04 0.03 0.02 0.14 0.02 0.18 0.04 0.01 0.01 0.01 0.02 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.02 0.03 0.05 0.01 0.15 0.02 0.20 0.02 - 25 36 -> 180 0.00 0.00 0.00 0.00 0.00 0.00 -0.99 0.24 -0.32 0.03 -1.31 0.24 -0.21 0.12 -0.32 0.05 -0.53 0.15 -1.20 0.26 -0.64 0.05 -1.84 0.28 0.17 0.03 0.42 0.02 0.59 0.04 -0.96 0.06 -0.14 0.02 -1.10 0.07 -0.80 0.07 0.28 0.03 -0.51 0.09 -2.00 0.20 -0.35 0.05 -2.35 0.21 - 26 37 -> 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.14 0.03 -0.13 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.14 0.03 -0.13 0.04 0.01 0.01 -0.14 0.03 -0.13 0.04 - 27 37 -> 36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 0.03 -0.10 0.04 -0.24 0.06 0.06 0.01 0.10 0.01 0.15 0.02 -0.08 0.04 -0.01 0.04 -0.09 0.07 -0.08 0.04 -0.01 0.04 -0.09 0.07 - 28 37 -> 37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18.18 2.53 3.51 0.16 21.69 2.50 1.47 0.07 0.39 0.03 1.86 0.09 19.65 2.55 3.90 0.17 23.55 2.52 19.65 2.55 3.90 0.17 23.55 2.52 - 29 37 -> 38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.03 0.89 0.12 0.97 0.14 0.03 0.01 0.14 0.01 0.17 0.01 0.11 0.04 1.03 0.12 1.13 0.15 0.11 0.04 1.03 0.12 1.13 0.15 - 30 37 -> 39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.02 0.03 0.02 0.11 0.03 0.01 0.01 0.01 0.00 0.02 0.01 0.09 0.02 0.04 0.02 0.13 0.04 0.09 0.02 0.04 0.02 0.13 0.04 - 31 37 -> 40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 -0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 -0.00 0.02 0.01 0.01 -0.01 0.02 -0.00 0.02 - 32 37 -> 41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 - 33 37 -> 175 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.37 0.04 0.02 0.01 0.39 0.05 0.37 0.04 0.02 0.01 0.39 0.05 -0.37 0.04 -0.02 0.01 -0.39 0.05 0.00 0.00 0.00 0.00 0.00 0.00 -0.37 0.04 -0.02 0.01 -0.39 0.05 0.00 0.00 0.00 0.00 0.01 0.00 - 34 37 -> 176 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -9.23 0.04 -1.00 0.02 -10.23 0.04 -9.23 0.04 -1.00 0.02 -10.24 0.04 9.11 0.04 1.00 0.02 10.11 0.04 0.00 0.00 0.00 0.00 0.00 0.00 9.11 0.04 1.00 0.02 10.11 0.04 -0.12 0.00 -0.01 0.00 -0.13 0.00 - 35 37 -> 177 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.29 0.07 -0.03 0.03 -0.33 0.07 -0.31 0.07 -0.04 0.03 -0.35 0.07 0.24 0.07 0.06 0.03 0.30 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.24 0.07 0.06 0.03 0.30 0.08 -0.06 0.02 0.02 0.01 -0.04 0.02 - 36 37 -> 178 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.92 -0.21 0.02 -0.06 0.93 -40.07 2.71 -2.46 0.16 -42.52 2.83 -39.92 1.91 -2.66 0.17 -42.58 2.04 32.65 0.42 2.23 0.13 34.87 0.50 -0.81 0.07 -0.06 0.01 -0.87 0.08 31.84 0.42 2.17 0.13 34.00 0.49 -8.08 1.73 -0.49 0.12 -8.58 1.77 - 37 37 -> 179 0.00 0.00 0.00 0.00 0.00 0.00 -0.19 0.03 -0.47 0.04 -0.66 0.02 0.16 0.16 -2.06 0.24 -1.90 0.21 -0.04 0.14 -2.52 0.21 -2.56 0.21 -0.24 0.16 0.10 0.08 -0.14 0.16 -0.07 0.02 -0.16 0.02 -0.23 0.04 -0.31 0.18 -0.07 0.09 -0.37 0.19 -0.34 0.08 -2.59 0.17 -2.93 0.22 - 38 37 -> 180 0.00 0.00 0.00 0.00 0.00 0.00 -0.51 0.38 -0.60 0.23 -1.11 0.47 0.04 0.16 -0.65 0.34 -0.61 0.46 -0.47 0.40 -1.25 0.44 -1.72 0.61 -0.06 0.17 -0.14 0.18 -0.19 0.29 -0.63 0.04 -0.53 0.01 -1.16 0.04 -0.69 0.15 -0.67 0.18 -1.35 0.28 -1.15 0.37 -1.92 0.36 -3.07 0.42 - 39 38 -> 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 0.03 -0.08 0.01 -0.26 0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 0.03 -0.08 0.01 -0.26 0.04 -0.17 0.03 -0.08 0.01 -0.26 0.04 - 40 38 -> 36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 -0.11 0.01 -0.18 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 -0.11 0.01 -0.17 0.02 -0.06 0.01 -0.11 0.01 -0.17 0.02 - 41 38 -> 37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.11 0.48 0.07 0.97 0.14 0.09 0.01 0.14 0.01 0.23 0.01 0.58 0.11 0.62 0.07 1.20 0.14 0.58 0.11 0.62 0.07 1.20 0.14 - 42 38 -> 38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15.20 1.04 0.04 0.23 15.23 1.12 0.54 0.02 0.28 0.02 0.82 0.04 15.74 1.05 0.31 0.22 16.06 1.15 15.74 1.05 0.31 0.22 16.06 1.15 - 43 38 -> 39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.34 0.04 0.06 0.04 0.40 0.06 0.08 0.01 0.19 0.01 0.26 0.02 0.42 0.04 0.25 0.05 0.67 0.08 0.42 0.04 0.25 0.05 0.67 0.08 - 44 38 -> 40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.43 0.14 -0.05 0.04 0.38 0.11 0.08 0.01 0.01 0.00 0.09 0.01 0.51 0.15 -0.04 0.04 0.47 0.12 0.51 0.15 -0.04 0.04 0.47 0.12 + 20 36 -> 175 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.03 0.00 -0.00 0.00 -0.03 0.00 0.03 0.00 -0.00 0.00 0.03 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + 21 36 -> 176 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.66 0.01 -0.59 0.02 0.07 0.01 0.66 0.01 -0.59 0.02 0.07 0.01 -0.65 0.01 0.58 0.02 -0.07 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.65 0.01 0.58 0.02 -0.07 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 + 22 36 -> 177 0.00 0.00 0.00 0.00 0.00 0.00 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1.01 0.15 1.12 0.19 0.11 0.05 1.01 0.15 1.12 0.19 + 30 37 -> 39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.02 0.05 0.02 0.13 0.03 0.02 0.01 0.01 0.00 0.03 0.01 0.11 0.01 0.05 0.02 0.16 0.02 0.11 0.01 0.05 0.02 0.16 0.02 + 31 37 -> 40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.00 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.00 0.02 0.01 0.01 0.02 0.01 -0.00 0.02 0.01 0.01 + 32 37 -> 41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 + 33 37 -> 175 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.36 0.00 0.02 0.01 0.38 0.00 0.36 0.00 0.02 0.01 0.38 0.00 -0.36 0.00 -0.02 0.01 -0.38 0.00 0.00 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0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.11 0.47 0.10 0.96 0.17 0.09 0.01 0.14 0.00 0.23 0.01 0.58 0.12 0.61 0.10 1.19 0.18 0.58 0.12 0.61 0.10 1.19 0.18 + 42 38 -> 38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14.88 1.30 -0.02 0.14 14.85 1.41 0.55 0.03 0.27 0.02 0.82 0.04 15.42 1.32 0.25 0.15 15.68 1.45 15.42 1.32 0.25 0.15 15.68 1.45 + 43 38 -> 39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.34 0.01 0.08 0.03 0.42 0.04 0.07 0.00 0.19 0.02 0.26 0.01 0.41 0.01 0.27 0.05 0.68 0.05 0.41 0.01 0.27 0.05 0.68 0.05 + 44 38 -> 40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.39 0.04 -0.03 0.02 0.36 0.04 0.08 0.00 0.01 0.00 0.09 0.01 0.47 0.04 -0.02 0.02 0.45 0.04 0.47 0.04 -0.02 0.02 0.45 0.04 45 38 -> 41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.01 0.02 0.00 -0.01 0.00 0.00 0.01 - 46 38 -> 175 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.54 0.06 0.11 0.01 0.65 0.06 0.54 0.06 0.11 0.01 0.65 0.06 -0.54 0.06 -0.11 0.01 -0.64 0.06 0.00 0.00 0.00 0.00 0.00 0.00 -0.54 0.06 -0.11 0.01 -0.64 0.06 0.00 0.00 0.00 0.00 0.01 0.00 - 47 38 -> 176 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 -7.97 0.10 -1.27 0.04 -9.24 0.13 -7.97 0.10 -1.28 0.04 -9.25 0.13 7.86 0.10 1.28 0.04 9.14 0.13 0.00 0.00 0.00 0.00 0.00 0.00 7.86 0.10 1.28 0.04 9.14 0.13 -0.11 0.00 0.00 0.01 -0.11 0.00 - 48 38 -> 177 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.04 0.00 -0.06 0.00 -0.23 0.26 0.09 0.02 -0.14 0.25 -0.25 0.26 0.06 0.02 -0.20 0.25 0.12 0.24 0.10 0.04 0.23 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.24 0.10 0.04 0.23 0.25 -0.13 0.03 0.16 0.04 0.03 0.02 - 49 38 -> 178 0.00 0.00 0.00 0.00 0.00 0.00 -0.27 0.05 -0.58 0.06 -0.85 0.11 -12.44 0.37 -3.70 0.34 -16.15 0.35 -12.72 0.36 -4.28 0.37 -16.99 0.42 12.43 0.27 2.72 0.20 15.15 0.39 -0.05 0.01 -0.25 0.04 -0.30 0.05 12.38 0.27 2.48 0.18 14.85 0.37 -0.34 0.19 -1.80 0.24 -2.14 0.10 - 50 38 -> 179 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.26 -0.35 0.03 -0.28 0.25 -10.82 0.71 -0.04 0.06 -10.87 0.74 -10.76 0.66 -0.39 0.05 -11.14 0.68 3.74 0.35 0.02 0.05 3.76 0.34 -0.44 0.04 -0.21 0.02 -0.65 0.05 3.30 0.36 -0.19 0.03 3.11 0.36 -7.45 0.62 -0.58 0.05 -8.03 0.64 - 51 38 -> 180 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 0.05 -0.18 0.02 -0.48 0.06 1.60 0.71 0.12 0.07 1.72 0.72 1.30 0.71 -0.06 0.07 1.24 0.73 -1.46 0.73 -0.23 0.03 -1.68 0.75 -0.14 0.02 -0.07 0.01 -0.21 0.03 -1.60 0.73 -0.29 0.03 -1.89 0.74 -0.30 0.10 -0.35 0.05 -0.65 0.05 - 52 39 -> 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.04 0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.04 0.01 -0.04 0.01 -0.00 0.00 -0.04 0.01 -0.04 0.01 - 53 39 -> 36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 -0.04 0.01 0.00 0.00 -0.04 0.01 -0.04 0.01 - 54 39 -> 37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.13 0.02 0.11 0.03 0.01 0.01 0.01 0.00 0.02 0.01 -0.01 0.02 0.14 0.03 0.13 0.04 -0.01 0.02 0.14 0.03 0.13 0.04 - 55 39 -> 38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 0.04 0.54 0.07 0.40 0.06 0.03 0.01 0.17 0.01 0.20 0.02 -0.12 0.03 0.72 0.08 0.60 0.07 -0.12 0.03 0.72 0.08 0.60 0.07 - 56 39 -> 39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.97 0.16 3.95 0.38 6.92 0.33 0.64 0.04 0.65 0.03 1.29 0.05 3.61 0.19 4.60 0.40 8.21 0.36 3.61 0.19 4.60 0.40 8.21 0.36 - 57 39 -> 40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.12 0.06 0.71 0.12 0.83 0.12 0.03 0.01 0.18 0.02 0.20 0.02 0.14 0.05 0.88 0.13 1.03 0.13 0.14 0.05 0.88 0.13 1.03 0.13 - 58 39 -> 41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.16 0.02 0.19 0.03 0.02 0.01 0.01 0.00 0.03 0.01 0.05 0.02 0.16 0.02 0.22 0.04 0.05 0.02 0.16 0.02 0.22 0.04 - 59 39 -> 175 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.26 0.06 -0.02 0.03 -0.28 0.07 -0.27 0.06 -0.03 0.03 -0.30 0.07 0.24 0.06 -0.02 0.03 0.23 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.24 0.06 -0.02 0.03 0.23 0.07 -0.03 0.00 -0.05 0.01 -0.07 0.01 - 60 39 -> 176 0.00 0.00 0.00 0.00 0.00 0.00 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0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 79 41 -> 36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 80 41 -> 37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 81 41 -> 38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 0.01 - 82 41 -> 39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 0.14 0.05 0.19 0.03 0.03 0.01 0.01 0.00 0.03 0.01 0.08 0.02 0.15 0.05 0.22 0.03 0.08 0.02 0.15 0.05 0.22 0.03 - 83 41 -> 40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.04 0.27 0.05 0.37 0.08 0.04 0.00 0.09 0.00 0.12 0.00 0.13 0.04 0.36 0.05 0.49 0.08 0.13 0.04 0.36 0.05 0.49 0.08 - 84 41 -> 41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.20 1.01 0.40 0.12 7.60 0.90 2.33 0.06 0.20 0.04 2.54 0.09 9.53 1.03 0.60 0.16 10.13 0.89 9.53 1.03 0.60 0.16 10.13 0.89 - 85 41 -> 175 0.00 0.00 0.00 0.00 0.00 0.00 -0.53 0.22 -0.15 0.02 -0.68 0.22 -14.36 1.33 0.35 0.10 -14.01 1.32 -14.89 1.23 0.20 0.11 -14.69 1.21 7.77 0.44 -0.18 0.07 7.59 0.43 -1.28 0.05 -0.04 0.02 -1.32 0.05 6.48 0.46 -0.22 0.07 6.27 0.42 -8.41 1.37 -0.02 0.08 -8.43 1.32 - 86 41 -> 176 0.00 0.00 0.00 0.00 0.00 0.00 -1.85 0.14 -0.05 0.01 -1.90 0.14 29.05 0.47 -0.33 0.03 28.72 0.48 27.21 0.40 -0.39 0.03 26.82 0.41 -29.23 0.48 0.39 0.06 -28.85 0.48 -1.52 0.09 -0.00 0.00 -1.52 0.09 -30.75 0.56 0.39 0.05 -30.36 0.56 -3.54 0.23 -0.00 0.04 -3.54 0.24 - 87 41 -> 177 0.00 0.00 0.00 0.00 0.00 0.00 -0.62 0.08 -0.51 0.06 -1.13 0.14 0.71 0.36 -0.43 0.27 0.28 0.55 0.09 0.42 -0.94 0.33 -0.85 0.67 -0.64 0.32 0.17 0.10 -0.48 0.38 -0.46 0.06 -0.33 0.05 -0.78 0.10 -1.10 0.28 -0.16 0.10 -1.26 0.30 -1.01 0.15 -1.10 0.34 -2.11 0.45 - 88 41 -> 178 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 -0.04 0.00 13.09 0.26 -0.59 0.05 12.50 0.30 13.06 0.26 -0.61 0.05 12.45 0.30 -12.98 0.27 0.64 0.04 -12.34 0.30 0.00 0.00 0.00 0.00 0.00 0.00 -12.98 0.27 0.64 0.04 -12.34 0.30 0.08 0.02 0.03 0.02 0.11 0.02 - 89 41 -> 179 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.14 0.03 -0.03 0.00 0.11 0.03 0.14 0.03 -0.03 0.00 0.11 0.03 -0.14 0.03 0.02 0.01 -0.12 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 0.03 0.02 0.01 -0.12 0.03 -0.01 0.00 -0.01 0.01 -0.01 0.00 - 90 41 -> 180 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.10 0.04 0.01 0.00 -0.09 0.03 -0.10 0.04 0.01 0.00 -0.09 0.03 0.10 0.04 -0.00 0.00 0.09 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.04 -0.00 0.00 0.09 0.03 -0.00 0.00 0.01 0.00 0.00 0.00 - 91 175 -> 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.03 0.01 -0.01 0.00 -0.01 0.00 -0.03 0.01 0.01 0.00 0.01 0.00 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.03 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 - 92 175 -> 36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - 93 175 -> 37 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.27 0.04 0.13 0.03 0.39 0.05 0.27 0.04 0.13 0.03 0.39 0.05 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0.22 -8.75 1.55 -5.26 1.38 -14.01 1.32 -9.18 1.26 -5.51 1.02 -14.69 1.21 4.99 0.40 2.60 0.32 7.59 0.43 -0.78 0.03 -0.44 0.02 -1.23 0.05 4.21 0.39 2.15 0.32 6.36 0.42 -4.98 1.07 -3.35 0.84 -8.33 1.31 - 98 175 -> 175 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3.89 0.46 2.60 0.35 6.50 0.55 0.54 0.03 0.23 0.01 0.77 0.04 4.43 0.47 2.84 0.35 7.27 0.56 4.43 0.47 2.84 0.35 7.27 0.56 - 99 175 -> 176 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.33 0.05 0.36 0.04 0.02 0.01 0.11 0.01 0.13 0.01 0.05 0.02 0.44 0.05 0.50 0.05 0.05 0.02 0.44 0.05 0.50 0.05 - 100 175 -> 177 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.05 0.06 -0.06 0.07 0.02 0.01 0.04 0.00 0.06 0.01 0.02 0.01 -0.02 0.06 0.00 0.07 0.02 0.01 -0.02 0.06 0.00 0.07 + 82 41 -> 39 0.00 0.00 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0.00 -8.61 1.16 + 86 41 -> 176 0.00 0.00 0.00 0.00 0.00 0.00 -1.92 0.13 -0.06 0.00 -1.97 0.13 29.22 0.05 -0.33 0.03 28.89 0.08 27.31 0.11 -0.39 0.03 26.92 0.10 -29.40 0.05 0.40 0.07 -29.00 0.10 -1.57 0.05 -0.00 0.00 -1.57 0.05 -30.97 0.10 0.40 0.07 -30.57 0.14 -3.66 0.19 0.01 0.06 -3.65 0.24 + 87 41 -> 177 0.00 0.00 0.00 0.00 0.00 0.00 -0.61 0.12 -0.49 0.06 -1.10 0.18 0.77 0.47 -0.29 0.14 0.48 0.57 0.16 0.56 -0.78 0.20 -0.62 0.74 -0.71 0.42 0.11 0.08 -0.60 0.48 -0.43 0.06 -0.31 0.04 -0.73 0.09 -1.14 0.37 -0.19 0.04 -1.34 0.40 -0.98 0.21 -0.98 0.16 -1.96 0.37 + 88 41 -> 178 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 -0.04 0.00 12.93 0.17 -0.62 0.05 12.32 0.21 12.90 0.16 -0.63 0.05 12.27 0.20 -12.82 0.18 0.66 0.04 -12.16 0.22 0.00 0.00 0.00 0.00 0.00 0.00 -12.82 0.18 0.66 0.04 -12.16 0.22 0.08 0.02 0.03 0.03 0.11 0.02 + 89 41 -> 179 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.14 0.03 -0.03 0.00 0.11 0.02 0.14 0.03 -0.03 0.00 0.11 0.03 -0.15 0.02 0.03 0.00 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-0.01 0.03 101 175 -> 178 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.03 0.01 0.00 0.00 0.03 0.00 0.03 0.01 102 175 -> 179 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 103 175 -> 180 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 - 104 176 -> 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.30 0.02 -0.00 0.00 0.30 0.02 0.30 0.02 -0.00 0.00 0.30 0.02 -0.30 0.02 0.01 0.00 -0.29 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 0.02 0.01 0.00 -0.29 0.02 0.00 0.00 0.00 0.00 0.00 0.00 - 105 176 -> 36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.07 0.02 0.02 0.00 0.08 0.02 0.07 0.02 0.02 0.00 0.08 0.02 -0.06 0.02 -0.02 0.00 -0.08 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 -0.02 0.00 -0.08 0.02 0.00 0.00 0.00 0.00 0.00 0.00 - 106 176 -> 37 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -10.44 0.10 0.21 0.08 -10.23 0.04 -10.44 0.10 0.21 0.08 -10.24 0.04 10.31 0.10 -0.20 0.08 10.11 0.04 0.00 0.00 0.00 0.00 0.00 0.00 10.31 0.10 -0.20 0.08 10.11 0.04 -0.13 0.00 0.00 0.00 -0.13 0.00 - 107 176 -> 38 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 -9.55 0.08 0.31 0.07 -9.24 0.13 -9.55 0.08 0.31 0.06 -9.25 0.13 9.43 0.08 -0.29 0.07 9.14 0.13 0.00 0.00 0.00 0.00 0.00 0.00 9.43 0.08 -0.29 0.07 9.14 0.13 -0.12 0.00 0.01 0.00 -0.11 0.00 - 108 176 -> 39 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.10 0.02 -0.12 0.03 0.66 0.15 -0.89 0.09 -0.23 0.13 0.65 0.15 -1.00 0.10 -0.35 0.15 -0.65 0.15 0.70 0.10 0.05 0.12 0.00 0.00 -0.06 0.01 -0.06 0.01 -0.65 0.15 0.64 0.09 -0.01 0.11 -0.00 0.00 -0.35 0.04 -0.36 0.04 - 109 176 -> 40 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.06 0.01 -0.08 0.01 -0.37 0.13 0.16 0.07 -0.20 0.08 -0.38 0.13 0.10 0.07 -0.28 0.08 0.37 0.13 -0.20 0.07 0.17 0.08 0.00 0.00 -0.00 0.00 -0.00 0.00 0.37 0.13 -0.20 0.07 0.16 0.08 -0.02 0.00 -0.10 0.00 -0.12 0.01 - 110 176 -> 41 0.00 0.00 0.00 0.00 0.00 0.00 -1.11 0.10 -0.79 0.07 -1.90 0.14 33.15 0.74 -4.43 0.39 28.72 0.48 32.04 0.72 -5.23 0.37 26.82 0.41 -32.69 0.77 3.85 0.45 -28.85 0.48 -1.19 0.08 -0.35 0.02 -1.54 0.11 -33.88 0.82 3.49 0.45 -30.39 0.57 -1.84 0.16 -1.73 0.14 -3.57 0.25 - 111 176 -> 175 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 0.38 0.05 0.36 0.04 0.10 0.02 0.09 0.00 0.19 0.02 0.08 0.03 0.47 0.05 0.55 0.05 0.08 0.03 0.47 0.05 0.55 0.05 - 112 176 -> 176 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.92 0.25 1.50 0.17 3.42 0.41 0.93 0.07 0.17 0.02 1.10 0.08 2.85 0.31 1.67 0.17 4.52 0.47 2.85 0.31 1.67 0.17 4.52 0.47 - 113 176 -> 177 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.11 0.05 0.07 0.04 0.00 0.00 0.09 0.00 0.09 0.01 -0.03 0.00 0.20 0.04 0.17 0.04 -0.03 0.00 0.20 0.04 0.17 0.04 + 104 176 -> 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.31 0.03 -0.01 0.00 0.30 0.03 0.31 0.03 -0.01 0.00 0.30 0.03 -0.30 0.03 0.01 0.00 -0.30 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 0.03 0.01 0.00 -0.30 0.03 0.00 0.00 0.00 0.00 0.00 0.00 + 105 176 -> 36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.05 0.02 0.02 0.00 0.07 0.01 0.05 0.02 0.02 0.00 0.07 0.01 -0.05 0.02 -0.02 0.00 -0.07 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 -0.02 0.00 -0.07 0.01 0.00 0.00 0.00 0.00 0.00 0.00 + 106 176 -> 37 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -10.42 0.12 0.19 0.08 -10.22 0.06 -10.42 0.12 0.19 0.08 -10.23 0.06 10.29 0.12 -0.19 0.08 10.10 0.06 0.00 0.00 0.00 0.00 0.00 0.00 10.29 0.12 -0.19 0.08 10.10 0.06 -0.13 0.00 0.00 0.00 -0.13 0.00 + 107 176 -> 38 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 -9.51 0.08 0.32 0.05 -9.19 0.11 -9.51 0.08 0.32 0.05 -9.19 0.11 9.39 0.07 -0.30 0.06 9.09 0.11 0.00 0.00 0.00 0.00 0.00 0.00 9.39 0.07 -0.30 0.06 9.09 0.11 -0.12 0.00 0.01 0.01 -0.10 0.01 + 108 176 -> 39 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.11 0.03 -0.13 0.03 0.60 0.17 -0.87 0.04 -0.27 0.14 0.59 0.18 -0.99 0.02 -0.40 0.16 -0.59 0.17 0.68 0.05 0.09 0.12 0.00 0.00 -0.06 0.01 -0.06 0.01 -0.59 0.17 0.62 0.06 0.03 0.11 -0.00 0.00 -0.37 0.05 -0.37 0.05 + 109 176 -> 40 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.07 0.01 -0.08 0.01 -0.37 0.13 0.17 0.02 -0.20 0.11 -0.38 0.13 0.10 0.02 -0.28 0.11 0.37 0.13 -0.20 0.02 0.17 0.11 0.00 0.00 -0.00 0.00 -0.00 0.00 0.37 0.13 -0.20 0.02 0.16 0.11 -0.02 0.00 -0.10 0.00 -0.12 0.01 + 110 176 -> 41 0.00 0.00 0.00 0.00 0.00 0.00 -1.14 0.12 -0.83 0.06 -1.97 0.13 33.24 0.26 -4.35 0.33 28.89 0.08 32.10 0.38 -5.18 0.34 26.92 0.10 -32.73 0.40 3.73 0.44 -29.00 0.10 -1.24 0.04 -0.36 0.02 -1.60 0.06 -33.98 0.43 3.37 0.44 -30.60 0.14 -1.88 0.18 -1.81 0.12 -3.69 0.24 + 111 176 -> 175 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.03 0.37 0.04 0.37 0.06 0.10 0.02 0.09 0.00 0.19 0.02 0.10 0.02 0.46 0.03 0.56 0.05 0.10 0.02 0.46 0.03 0.56 0.05 + 112 176 -> 176 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.90 0.22 1.47 0.08 3.38 0.29 0.96 0.05 0.18 0.01 1.14 0.06 2.86 0.27 1.65 0.09 4.52 0.35 2.86 0.27 1.65 0.09 4.52 0.35 + 113 176 -> 177 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.08 0.03 0.05 0.03 0.00 0.00 0.09 0.00 0.09 0.00 -0.03 0.01 0.17 0.03 0.14 0.02 -0.03 0.01 0.17 0.03 0.14 0.02 114 176 -> 178 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 0.02 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 0.02 0.02 0.02 -0.01 0.00 0.03 0.02 0.02 0.02 - 115 176 -> 179 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 + 115 176 -> 179 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 116 176 -> 180 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 - 117 177 -> 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.03 0.01 0.02 0.01 -0.01 0.01 0.03 0.01 0.02 0.01 0.01 0.01 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 0.01 -0.01 0.01 -0.00 0.00 0.01 0.00 0.01 0.00 - 118 177 -> 36 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.01 0.00 0.01 0.01 0.01 0.01 0.01 -0.00 0.01 0.00 0.01 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.01 -0.00 0.01 -0.00 0.00 0.01 0.00 0.01 0.00 - 119 177 -> 37 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.41 0.09 0.08 0.06 -0.33 0.07 -0.42 0.09 0.07 0.06 -0.35 0.07 0.41 0.09 -0.11 0.07 0.30 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.41 0.09 -0.11 0.07 0.30 0.08 -0.00 0.00 -0.04 0.02 -0.04 0.02 - 120 177 -> 38 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.03 0.00 -0.06 0.00 0.21 0.17 -0.35 0.09 -0.14 0.25 0.18 0.17 -0.38 0.09 -0.20 0.25 -0.20 0.17 0.43 0.09 0.23 0.25 0.00 0.00 0.00 0.00 0.00 0.00 -0.20 0.17 0.43 0.09 0.23 0.25 -0.02 0.01 0.05 0.02 0.03 0.02 - 121 177 -> 39 0.00 0.00 0.00 0.00 0.00 0.00 -0.69 0.07 -0.37 0.11 -1.06 0.07 0.49 0.22 -1.08 0.26 -0.59 0.46 -0.20 0.23 -1.45 0.26 -1.65 0.48 -0.56 0.12 -0.31 0.13 -0.87 0.23 -0.31 0.04 -0.29 0.02 -0.60 0.03 -0.87 0.12 -0.60 0.13 -1.47 0.23 -1.07 0.13 -2.05 0.24 -3.12 0.34 - 122 177 -> 40 0.00 0.00 0.00 0.00 0.00 0.00 -0.84 0.11 -0.12 0.02 -0.96 0.12 -1.43 0.37 -0.21 0.04 -1.64 0.34 -2.26 0.33 -0.33 0.04 -2.60 0.29 0.73 0.09 -0.10 0.03 0.62 0.07 -0.44 0.02 -0.03 0.01 -0.47 0.02 0.29 0.10 -0.14 0.04 0.15 0.09 -1.97 0.30 -0.47 0.06 -2.45 0.26 - 123 177 -> 41 0.00 0.00 0.00 0.00 0.00 0.00 -0.93 0.11 -0.19 0.04 -1.13 0.14 1.37 0.42 -1.09 0.14 0.28 0.55 0.44 0.52 -1.29 0.17 -0.85 0.67 -1.30 0.35 0.83 0.11 -0.48 0.38 -0.66 0.08 -0.08 0.03 -0.74 0.09 -1.97 0.30 0.75 0.10 -1.22 0.30 -1.53 0.36 -0.54 0.12 -2.07 0.44 - 124 177 -> 175 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 0.06 0.16 0.03 -0.06 0.07 0.07 0.01 0.01 0.00 0.08 0.01 -0.14 0.04 0.16 0.03 0.02 0.06 -0.14 0.04 0.16 0.03 0.02 0.06 - 125 177 -> 176 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.06 0.03 0.07 0.04 0.06 0.01 0.06 0.01 0.12 0.00 0.08 0.02 0.12 0.03 0.19 0.04 0.08 0.02 0.12 0.03 0.19 0.04 - 126 177 -> 177 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3.22 0.48 0.57 0.08 3.79 0.55 0.81 0.06 0.18 0.02 1.00 0.06 4.04 0.54 0.75 0.09 4.79 0.61 4.04 0.54 0.75 0.09 4.79 0.61 - 127 177 -> 178 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.40 0.04 0.38 0.05 0.05 0.01 0.11 0.00 0.16 0.01 0.03 0.02 0.51 0.04 0.54 0.05 0.03 0.02 0.51 0.04 0.54 0.05 - 128 177 -> 179 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 0.04 0.01 0.00 0.00 0.04 0.01 0.04 0.01 - 129 177 -> 180 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.01 -0.00 0.00 -0.01 0.01 -0.01 0.01 - 130 178 -> 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.87 0.05 -0.07 0.01 0.80 0.05 0.86 0.05 -0.08 0.01 0.78 0.05 -0.85 0.05 0.10 0.01 -0.75 0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.85 0.05 0.10 0.01 -0.75 0.04 0.02 0.00 0.02 0.01 0.04 0.01 - 131 178 -> 36 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.03 0.00 0.23 0.09 0.01 0.01 0.24 0.09 0.21 0.09 0.00 0.01 0.21 0.09 -0.18 0.10 0.03 0.02 -0.14 0.10 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 0.10 0.03 0.02 -0.14 0.10 0.03 0.01 0.04 0.01 0.07 0.02 - 132 178 -> 37 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.92 -0.15 0.02 -0.06 0.93 -42.34 2.94 -0.18 0.15 -42.52 2.83 -42.24 2.15 -0.34 0.16 -42.58 2.04 35.12 0.55 -0.25 0.18 34.87 0.50 -0.87 0.09 -0.03 0.01 -0.90 0.09 34.25 0.53 -0.27 0.18 33.97 0.49 -8.00 1.75 -0.61 0.11 -8.61 1.78 - 133 178 -> 38 0.00 0.00 0.00 0.00 0.00 0.00 -0.29 0.06 -0.55 0.06 -0.85 0.11 -17.32 0.42 1.17 0.17 -16.15 0.35 -17.61 0.47 0.62 0.14 -16.99 0.42 17.17 0.41 -2.02 0.15 15.15 0.39 -0.14 0.03 -0.16 0.02 -0.30 0.05 17.03 0.39 -2.17 0.15 14.86 0.36 -0.58 0.09 -1.56 0.07 -2.13 0.10 - 134 178 -> 39 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.11 -0.31 0.31 -0.80 0.32 -0.60 0.32 -1.70 0.40 -2.30 0.47 -1.09 0.37 -2.01 0.18 -3.10 0.52 0.04 0.32 0.07 0.15 0.11 0.19 -0.58 0.06 -0.52 0.03 -1.09 0.05 -0.54 0.31 -0.45 0.16 -0.98 0.17 -1.63 0.09 -2.46 0.31 -4.09 0.37 - 135 178 -> 40 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 -0.13 0.01 -0.18 0.00 -0.62 0.05 0.23 0.04 -0.39 0.06 -0.67 0.05 0.11 0.04 -0.56 0.06 0.50 0.06 0.02 0.04 0.53 0.09 0.00 0.00 -0.01 0.00 -0.01 0.00 0.50 0.06 0.01 0.04 0.51 0.09 -0.17 0.03 0.12 0.04 -0.05 0.06 - 136 178 -> 41 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 0.00 -0.04 0.00 13.48 0.35 -0.98 0.09 12.50 0.30 13.46 0.35 -1.00 0.09 12.45 0.30 -13.32 0.35 0.98 0.09 -12.34 0.30 0.00 0.00 0.00 0.00 0.00 0.00 -13.32 0.35 0.98 0.09 -12.34 0.30 0.14 0.00 -0.03 0.02 0.11 0.02 + 117 177 -> 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.03 0.01 0.02 0.01 -0.01 0.01 0.03 0.01 0.02 0.01 0.01 0.01 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.01 0.00 + 118 177 -> 36 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 0.01 0.01 0.01 -0.00 0.01 0.01 0.01 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.02 -0.00 0.00 0.01 0.00 0.01 0.00 + 119 177 -> 37 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.41 0.09 0.11 0.07 -0.31 0.08 -0.42 0.09 0.09 0.07 -0.33 0.08 0.41 0.09 -0.14 0.08 0.27 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.41 0.09 -0.14 0.08 0.27 0.08 -0.01 0.00 -0.05 0.01 -0.06 0.01 + 120 177 -> 38 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.03 0.00 -0.06 0.00 0.27 0.18 -0.31 0.10 -0.04 0.26 0.23 0.18 -0.33 0.10 -0.10 0.26 -0.26 0.18 0.40 0.11 0.14 0.27 0.00 0.00 0.00 0.00 0.00 0.00 -0.26 0.18 0.40 0.11 0.14 0.27 -0.02 0.01 0.06 0.01 0.04 0.01 + 121 177 -> 39 0.00 0.00 0.00 0.00 0.00 0.00 -0.70 0.09 -0.38 0.14 -1.08 0.06 0.51 0.22 -1.13 0.31 -0.62 0.50 -0.19 0.21 -1.51 0.25 -1.70 0.46 -0.54 0.13 -0.28 0.17 -0.82 0.31 -0.31 0.05 -0.30 0.01 -0.61 0.04 -0.85 0.13 -0.58 0.18 -1.43 0.31 -1.04 0.08 -2.09 0.16 -3.13 0.20 + 122 177 -> 40 0.00 0.00 0.00 0.00 0.00 0.00 -0.88 0.03 -0.13 0.01 -1.01 0.02 -1.21 0.31 -0.22 0.05 -1.44 0.27 -2.09 0.30 -0.36 0.05 -2.45 0.25 0.72 0.11 -0.12 0.04 0.61 0.07 -0.44 0.03 -0.04 0.01 -0.48 0.02 0.29 0.12 -0.16 0.04 0.13 0.08 -1.80 0.18 -0.52 0.02 -2.32 0.17 + 123 177 -> 41 0.00 0.00 0.00 0.00 0.00 0.00 -0.90 0.14 -0.20 0.04 -1.10 0.18 1.51 0.46 -1.03 0.12 0.48 0.57 0.60 0.59 -1.23 0.15 -0.62 0.74 -1.37 0.47 0.76 0.04 -0.60 0.48 -0.62 0.06 -0.08 0.03 -0.70 0.09 -1.98 0.41 0.69 0.02 -1.30 0.40 -1.38 0.21 -0.54 0.16 -1.92 0.36 + 124 177 -> 175 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.20 0.03 0.14 0.00 -0.06 0.03 0.07 0.00 0.00 0.00 0.07 0.00 -0.14 0.03 0.15 0.00 0.01 0.03 -0.14 0.03 0.15 0.00 0.01 0.03 + 125 177 -> 176 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 0.04 0.02 0.05 0.03 0.06 0.01 0.06 0.01 0.12 0.01 0.07 0.03 0.10 0.02 0.17 0.03 0.07 0.03 0.10 0.02 0.17 0.03 + 126 177 -> 177 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.91 0.19 0.55 0.06 3.46 0.24 0.78 0.03 0.19 0.02 0.97 0.03 3.69 0.20 0.74 0.07 4.42 0.26 3.69 0.20 0.74 0.07 4.42 0.26 + 127 177 -> 178 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.42 0.04 0.40 0.05 0.05 0.01 0.11 0.00 0.16 0.01 0.04 0.03 0.53 0.04 0.56 0.06 0.04 0.03 0.53 0.04 0.56 0.06 + 128 177 -> 179 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.04 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.04 0.01 0.04 0.00 -0.00 0.00 0.04 0.01 0.04 0.00 + 129 177 -> 180 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 + 130 178 -> 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.89 0.05 -0.07 0.01 0.82 0.04 0.89 0.05 -0.08 0.01 0.81 0.04 -0.87 0.05 0.10 0.02 -0.77 0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.87 0.05 0.10 0.02 -0.77 0.04 0.02 0.00 0.03 0.01 0.04 0.01 + 131 178 -> 36 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.03 0.00 0.18 0.08 0.01 0.01 0.19 0.08 0.15 0.08 0.00 0.01 0.16 0.08 -0.12 0.08 0.04 0.02 -0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.08 0.04 0.02 -0.08 0.07 0.04 0.01 0.04 0.01 0.08 0.02 + 132 178 -> 37 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.64 -0.15 0.02 -0.11 0.66 -43.09 1.89 -0.19 0.09 -43.28 1.88 -43.04 1.27 -0.35 0.08 -43.39 1.23 35.15 0.35 -0.28 0.20 34.87 0.45 -0.93 0.03 -0.03 0.01 -0.96 0.04 34.22 0.37 -0.31 0.20 33.91 0.46 -8.83 0.94 -0.66 0.12 -9.48 0.97 + 133 178 -> 38 0.00 0.00 0.00 0.00 0.00 0.00 -0.27 0.07 -0.53 0.02 -0.80 0.09 -17.06 0.31 1.13 0.22 -15.93 0.18 -17.33 0.38 0.61 0.20 -16.72 0.23 16.93 0.33 -2.04 0.20 14.89 0.15 -0.12 0.04 -0.15 0.01 -0.27 0.04 16.81 0.30 -2.19 0.21 14.62 0.13 -0.53 0.09 -1.58 0.06 -2.10 0.11 + 134 178 -> 39 0.00 0.00 0.00 0.00 0.00 0.00 -0.57 0.01 -0.29 0.11 -0.86 0.10 -0.68 0.31 -1.82 0.22 -2.50 0.52 -1.25 0.31 -2.11 0.16 -3.36 0.47 0.18 0.27 0.02 0.12 0.20 0.16 -0.56 0.07 -0.53 0.02 -1.09 0.07 -0.38 0.20 -0.52 0.13 -0.90 0.10 -1.63 0.11 -2.63 0.28 -4.26 0.39 + 135 178 -> 40 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 -0.13 0.01 -0.18 0.01 -0.60 0.04 0.22 0.03 -0.38 0.06 -0.64 0.04 0.09 0.03 -0.56 0.07 0.48 0.06 0.03 0.06 0.51 0.12 0.00 0.00 -0.02 0.00 -0.02 0.00 0.48 0.06 0.02 0.06 0.50 0.12 -0.16 0.04 0.10 0.05 -0.06 0.08 + 136 178 -> 41 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.03 0.00 -0.04 0.00 13.29 0.30 -0.97 0.11 12.32 0.21 13.27 0.30 -1.00 0.12 12.27 0.20 -13.14 0.29 0.97 0.12 -12.16 0.22 0.00 0.00 0.00 0.00 0.00 0.00 -13.14 0.29 0.97 0.12 -12.16 0.22 0.14 0.01 -0.03 0.02 0.11 0.02 137 178 -> 175 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.03 0.01 0.00 0.00 0.03 0.01 0.03 0.01 - 138 178 -> 176 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 -0.02 0.01 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 -0.01 0.01 0.02 0.02 0.03 0.01 -0.01 0.01 0.02 0.02 - 139 178 -> 177 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.21 0.02 0.17 0.04 0.38 0.05 0.03 0.01 0.10 0.01 0.12 0.01 0.23 0.02 0.27 0.05 0.50 0.05 0.23 0.02 0.27 0.05 0.50 0.05 - 140 178 -> 178 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4.35 0.58 2.50 0.18 6.85 0.59 1.25 0.09 0.35 0.02 1.59 0.08 5.59 0.59 2.85 0.20 8.45 0.60 5.59 0.59 2.85 0.20 8.45 0.60 - 141 178 -> 179 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.03 0.04 0.07 0.05 0.04 0.01 0.07 0.01 0.11 0.01 0.08 0.03 0.10 0.04 0.18 0.06 0.08 0.03 0.10 0.04 0.18 0.06 - 142 178 -> 180 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 0.07 0.03 0.04 0.03 0.04 0.01 0.00 0.00 0.05 0.01 0.01 0.02 0.08 0.03 0.09 0.04 0.01 0.02 0.08 0.03 0.09 0.04 - 143 179 -> 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.03 0.00 0.13 0.04 0.19 0.01 0.32 0.05 0.11 0.04 0.18 0.01 0.29 0.04 -0.08 0.04 -0.04 0.01 -0.13 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.04 -0.04 0.01 -0.13 0.03 0.03 0.02 0.13 0.02 0.16 0.03 - 144 179 -> 36 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.04 0.00 -0.07 0.00 0.02 0.04 0.23 0.02 0.25 0.04 -0.01 0.04 0.18 0.02 0.18 0.04 0.03 0.03 -0.01 0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 -0.01 0.01 0.02 0.03 0.02 0.02 0.17 0.02 0.20 0.02 - 145 179 -> 37 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 0.04 -0.48 0.04 -0.66 0.02 -1.33 0.30 -0.57 0.19 -1.90 0.21 -1.51 0.28 -1.05 0.19 -2.56 0.21 1.07 0.23 -1.22 0.21 -0.14 0.16 -0.05 0.01 -0.19 0.03 -0.24 0.04 1.02 0.23 -1.40 0.23 -0.38 0.19 -0.48 0.07 -2.46 0.19 -2.94 0.22 - 146 179 -> 38 0.00 0.00 0.00 0.00 0.00 0.00 0.29 0.28 -0.57 0.05 -0.28 0.25 -8.98 0.39 -1.89 0.41 -10.87 0.74 -8.69 0.24 -2.45 0.44 -11.14 0.68 3.06 0.35 0.70 0.08 3.76 0.34 -0.43 0.05 -0.28 0.03 -0.71 0.05 2.62 0.37 0.42 0.09 3.05 0.36 -6.06 0.38 -2.03 0.41 -8.09 0.64 - 147 179 -> 39 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 -0.16 0.01 -0.22 0.02 -0.30 0.04 0.17 0.02 -0.14 0.02 -0.37 0.03 0.01 0.03 -0.36 0.03 0.08 0.05 -0.03 0.03 0.05 0.05 -0.02 0.01 -0.06 0.01 -0.07 0.02 0.06 0.05 -0.08 0.03 -0.02 0.06 -0.31 0.02 -0.08 0.05 -0.38 0.06 - 148 179 -> 40 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.03 0.00 -0.07 0.01 -0.09 0.06 0.09 0.03 -0.00 0.08 -0.13 0.06 0.06 0.03 -0.07 0.08 -0.13 0.07 -0.02 0.02 -0.15 0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.07 -0.02 0.02 -0.15 0.07 -0.26 0.04 0.04 0.02 -0.22 0.05 - 149 179 -> 41 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.85 0.01 -0.74 0.03 0.11 0.03 0.85 0.01 -0.74 0.03 0.11 0.03 -0.87 0.01 0.75 0.03 -0.12 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.87 0.01 0.75 0.03 -0.12 0.03 -0.02 0.00 0.01 0.00 -0.01 0.00 + 138 178 -> 176 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.02 0.02 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 0.02 0.02 0.02 0.03 0.00 -0.01 0.02 0.02 0.02 + 139 178 -> 177 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.21 0.02 0.19 0.03 0.40 0.05 0.02 0.00 0.10 0.01 0.13 0.01 0.23 0.03 0.30 0.04 0.53 0.05 0.23 0.03 0.30 0.04 0.53 0.05 + 140 178 -> 178 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4.47 0.58 2.55 0.12 7.02 0.70 1.19 0.06 0.36 0.01 1.54 0.07 5.66 0.63 2.91 0.13 8.56 0.76 5.66 0.63 2.91 0.13 8.56 0.76 + 141 178 -> 179 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 0.05 0.04 0.10 0.03 0.05 0.01 0.07 0.00 0.12 0.01 0.10 0.03 0.12 0.04 0.21 0.04 0.10 0.03 0.12 0.04 0.21 0.04 + 142 178 -> 180 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.08 0.04 0.04 0.04 0.04 0.01 0.00 0.00 0.05 0.02 -0.01 0.02 0.09 0.04 0.08 0.06 -0.01 0.02 0.09 0.04 0.08 0.06 + 143 179 -> 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.03 0.00 0.12 0.05 0.19 0.01 0.30 0.06 0.10 0.04 0.17 0.01 0.27 0.05 -0.08 0.05 -0.05 0.01 -0.13 0.05 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.05 -0.05 0.01 -0.13 0.05 0.02 0.02 0.12 0.01 0.15 0.01 + 144 179 -> 36 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.04 0.00 -0.07 0.00 0.00 0.03 0.23 0.02 0.24 0.04 -0.03 0.03 0.19 0.02 0.16 0.04 0.04 0.04 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0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.01 -0.04 0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.01 -0.04 0.01 0.04 0.01 0.08 0.01 -0.04 0.01 0.04 0.01 - 153 179 -> 178 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.03 0.15 0.04 0.07 0.05 0.02 0.01 0.11 0.02 0.13 0.02 -0.06 0.03 0.26 0.06 0.20 0.06 -0.06 0.03 0.26 0.06 0.20 0.06 - 154 179 -> 179 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.20 0.19 0.48 0.04 2.68 0.19 0.23 0.03 0.19 0.01 0.42 0.04 2.42 0.22 0.67 0.04 3.09 0.22 2.42 0.22 0.67 0.04 3.09 0.22 - 155 179 -> 180 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.27 0.04 0.27 0.05 0.06 0.01 0.14 0.01 0.19 0.01 0.06 0.02 0.40 0.05 0.46 0.06 0.06 0.02 0.40 0.05 0.46 0.06 - 156 180 -> 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.06 0.00 -0.10 0.01 0.25 0.01 -0.76 0.02 -0.51 0.03 0.21 0.01 -0.82 0.02 -0.61 0.03 0.02 0.01 0.51 0.08 0.53 0.07 0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.01 0.51 0.08 0.52 0.07 0.23 0.02 -0.31 0.07 -0.09 0.05 - 157 180 -> 36 0.00 0.00 0.00 0.00 0.00 0.00 -0.75 0.24 -0.56 0.02 -1.31 0.24 0.38 0.03 -0.90 0.14 -0.53 0.15 -0.38 0.24 -1.46 0.15 -1.84 0.28 0.05 0.01 0.54 0.05 0.59 0.04 -0.78 0.06 -0.30 0.02 -1.08 0.06 -0.73 0.05 0.24 0.05 -0.49 0.09 -1.10 0.23 -1.22 0.14 -2.32 0.22 - 158 180 -> 37 0.00 0.00 0.00 0.00 0.00 0.00 -0.90 0.41 -0.20 0.17 -1.11 0.47 -3.56 0.13 2.95 0.45 -0.61 0.46 -4.46 0.51 2.74 0.52 -1.72 0.61 2.27 0.07 -2.47 0.29 -0.19 0.29 -0.85 0.06 -0.33 0.05 -1.18 0.04 1.43 0.08 -2.80 0.32 -1.37 0.27 -3.03 0.46 -0.06 0.31 -3.09 0.42 - 159 180 -> 38 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.03 -0.36 0.04 -0.48 0.06 -2.84 0.14 4.56 0.67 1.72 0.72 -2.96 0.17 4.20 0.65 1.24 0.73 2.16 0.03 -3.85 0.76 -1.68 0.75 -0.02 0.02 -0.20 0.02 -0.23 0.03 2.14 0.03 -4.05 0.76 -1.91 0.74 -0.82 0.17 0.15 0.19 -0.67 0.05 - 160 180 -> 39 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.03 0.00 -0.10 0.02 0.14 0.01 0.04 0.01 -0.11 0.02 0.12 0.02 0.01 0.01 0.01 0.01 -0.03 0.03 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.03 0.03 -0.02 0.02 -0.10 0.02 0.09 0.03 -0.01 0.02 - 161 180 -> 40 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.03 -0.02 0.01 -0.01 0.01 -0.02 0.03 -0.04 0.01 -0.07 0.01 0.11 0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.01 0.11 0.02 0.04 0.01 -0.08 0.01 0.09 0.03 0.01 0.02 - 162 180 -> 41 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.94 0.01 -1.02 0.02 -0.09 0.03 0.93 0.01 -1.02 0.02 -0.09 0.03 -0.94 0.02 1.03 0.02 0.09 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.94 0.02 1.03 0.02 0.09 0.03 -0.00 0.00 0.00 0.00 0.00 0.00 + 151 179 -> 176 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 -0.00 0.00 0.02 0.00 -0.02 0.00 -0.00 0.00 + 152 179 -> 177 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.01 -0.03 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.01 -0.03 0.01 0.04 0.00 0.08 0.01 -0.03 0.01 0.04 0.00 + 153 179 -> 178 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.03 0.18 0.01 0.10 0.03 0.02 0.00 0.12 0.01 0.14 0.01 -0.06 0.02 0.30 0.01 0.24 0.03 -0.06 0.02 0.30 0.01 0.24 0.03 + 154 179 -> 179 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.25 0.25 0.46 0.02 2.71 0.26 0.24 0.02 0.19 0.01 0.44 0.03 2.50 0.27 0.65 0.03 3.15 0.29 2.50 0.27 0.65 0.03 3.15 0.29 + 155 179 -> 180 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.27 0.06 0.26 0.07 0.06 0.01 0.13 0.01 0.19 0.01 0.05 0.03 0.40 0.07 0.45 0.09 0.05 0.03 0.40 0.07 0.45 0.09 + 156 180 -> 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.06 0.00 -0.10 0.01 0.25 0.01 -0.77 0.03 -0.52 0.04 0.21 0.01 -0.83 0.03 -0.61 0.03 0.01 0.01 0.56 0.04 0.57 0.04 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 0.56 0.04 0.57 0.04 0.22 0.02 -0.27 0.02 -0.05 0.00 + 157 180 -> 36 0.00 0.00 0.00 0.00 0.00 0.00 -0.86 0.07 -0.55 0.02 -1.41 0.06 0.38 0.04 -0.82 0.05 -0.45 0.08 -0.49 0.08 -1.37 0.04 -1.86 0.11 0.05 0.01 0.53 0.03 0.58 0.02 -0.78 0.07 -0.29 0.02 -1.07 0.07 -0.73 0.06 0.24 0.02 -0.48 0.07 -1.22 0.11 -1.13 0.02 -2.34 0.13 + 158 180 -> 37 0.00 0.00 0.00 0.00 0.00 0.00 -0.84 0.56 -0.12 0.13 -0.96 0.54 -3.50 0.14 2.86 0.60 -0.64 0.64 -4.34 0.67 2.74 0.73 -1.60 0.82 2.24 0.08 -2.56 0.37 -0.32 0.32 -0.81 0.04 -0.36 0.03 -1.17 0.04 1.43 0.11 -2.92 0.38 -1.49 0.30 -2.91 0.60 -0.18 0.36 -3.09 0.57 + 159 180 -> 38 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.02 -0.36 0.06 -0.47 0.08 -2.78 0.16 4.99 0.40 2.22 0.26 -2.88 0.17 4.63 0.34 1.75 0.18 2.17 0.04 -4.38 0.20 -2.21 0.17 -0.01 0.01 -0.20 0.03 -0.21 0.04 2.16 0.04 -4.58 0.22 -2.42 0.20 -0.72 0.14 0.05 0.17 -0.67 0.07 + 160 180 -> 39 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.03 0.00 -0.09 0.01 0.14 0.02 0.05 0.01 -0.10 0.01 0.11 0.02 0.01 0.01 0.02 0.00 -0.05 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.05 0.00 -0.03 0.00 -0.09 0.01 0.07 0.02 -0.02 0.01 + 161 180 -> 40 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.01 -0.02 0.03 -0.03 0.02 -0.01 0.01 -0.03 0.03 -0.04 0.02 -0.07 0.01 0.11 0.02 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.01 0.11 0.02 0.04 0.02 -0.08 0.01 0.07 0.02 -0.00 0.01 + 162 180 -> 41 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.93 0.01 -1.04 0.02 -0.11 0.02 0.93 0.01 -1.04 0.02 -0.11 0.02 -0.93 0.01 1.04 0.02 0.11 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.93 0.01 1.04 0.02 0.11 0.02 -0.00 0.00 0.00 0.00 0.00 0.00 163 180 -> 175 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 164 180 -> 176 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 - 165 180 -> 177 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 -0.05 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 -0.05 0.01 -0.01 0.01 0.04 0.01 -0.05 0.01 -0.01 0.01 - 166 180 -> 178 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.16 0.03 -0.13 0.03 0.04 0.03 0.04 0.01 0.01 0.00 0.04 0.01 0.20 0.04 -0.12 0.03 0.08 0.04 0.20 0.04 -0.12 0.03 0.08 0.04 - 167 180 -> 179 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 0.23 0.05 0.27 0.05 0.03 0.01 0.14 0.01 0.17 0.01 0.07 0.03 0.37 0.05 0.44 0.06 0.07 0.03 0.37 0.05 0.44 0.06 - 168 180 -> 180 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.04 1.65 0.14 1.68 0.11 1.08 0.06 0.46 0.02 1.54 0.06 1.11 0.08 2.12 0.14 3.23 0.13 1.11 0.08 2.12 0.14 3.23 0.13 + 165 180 -> 177 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 -0.04 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 -0.04 0.01 -0.01 0.00 0.04 0.01 -0.04 0.01 -0.01 0.00 + 166 180 -> 178 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.18 0.03 -0.14 0.02 0.04 0.04 0.03 0.01 0.01 0.00 0.04 0.01 0.21 0.04 -0.14 0.02 0.07 0.05 0.21 0.04 -0.14 0.02 0.07 0.05 + 167 180 -> 179 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.23 0.07 0.26 0.07 0.03 0.01 0.15 0.00 0.18 0.01 0.06 0.03 0.38 0.07 0.44 0.08 0.06 0.03 0.38 0.07 0.44 0.08 + 168 180 -> 180 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.05 1.59 0.15 1.63 0.11 1.05 0.05 0.47 0.02 1.52 0.05 1.08 0.08 2.06 0.17 3.15 0.09 1.08 0.08 2.06 0.17 3.15 0.09 Index: src/mm_pbsa/Examples/06_MMPBSA_Decomp_Pair/ras_raf_II_wt_statistics.in =================================================================== --- src/mm_pbsa/Examples/06_MMPBSA_Decomp_Pair/ras_raf_II_wt_statistics.in (original copy) +++ src/mm_pbsa/Examples/06_MMPBSA_Decomp_Pair/ras_raf_II_wt_statistics.in (working copy) @@ -1,3 +0,0 @@ -ras_raf_II_wt_com.all.out 35-41 175-180 -ras_raf_II_wt_rec.all.out 35-41 -ras_raf_II_wt_lig.all.out 175-180 Index: src/mm_pbsa/Examples/06_MMPBSA_Decomp_Pair/mdinfo.save =================================================================== --- src/mm_pbsa/Examples/06_MMPBSA_Decomp_Pair/mdinfo.save (revision 0) +++ src/mm_pbsa/Examples/06_MMPBSA_Decomp_Pair/mdinfo.save (revision 0) @@ -0,0 +1,9 @@ + + + NSTEP ENERGY RMS GMAX NAME NUMBER + 1 2.3969E+03 1.6147E+01 8.2831E+01 CA 970 + + BOND = 198.4364 ANGLE = 600.6722 DIHED = 444.4195 + VDWAALS = -554.7441 EEL = -4605.1797 EGB = -1910.7978 + 1-4 VDW = 264.1231 1-4 EEL = 2567.6804 RESTRAINT = 0.0000 + ESURF = 5392.2624 Index: src/mm_pbsa/Examples/06_MMPBSA_Decomp_Pair/mm_pbsa.log.save =================================================================== --- src/mm_pbsa/Examples/06_MMPBSA_Decomp_Pair/mm_pbsa.log.save (original copy) +++ src/mm_pbsa/Examples/06_MMPBSA_Decomp_Pair/mm_pbsa.log.save (working copy) @@ -1,10 +1,14 @@ =>> Init data - Presuming executables of amber suite to be in /home/rayl/amber9/exe + Presuming executables of amber suite to be in /home/gohlke/src/amber10/exe =>> Reading input parameters + Found VERBOSE => 0 Found PREFIX => ras_raf_II_wt Found PATH => ../01_GenerateSnapshots/ + Found START => 1 + Found STOP => 3 + Found OFFSET => 1 Found COMPLEX => 1 Found RECEPTOR => 1 Found LIGAND => 1 @@ -29,6 +33,23 @@ Found LIGRES => 9-14 Found LIGPRI => 9-14 Found LIGMAP => 175-180 + Found PROC => 2 + Found REFE => 0 + Found INDI => 1.0 + Found EXDI => 80.0 + Found SCALE => 2 + Found LINIT => 1000 + Found PRBRAD => 1.4 + Found ISTRNG => 0.0 + Found RADIOPT => 0 + Found NPOPT => 1 + Found SURFTEN => 0.00542 + Found SURFOFF => 0.92 + Found IVCAP => 0 + Found CUTCAP => -1.0 + Found XCAP => 0.0 + Found YCAP => 0.0 + Found ZCAP => 0.0 Found DIELC => 1.0 Found IGB => 2 Found GBSA => 2 @@ -37,6 +58,37 @@ Found INTDIEL => 1.0 Found SURFTEN => 0.0072 Found SURFOFF => 0.00 + Found PROBE => 0.0 + Found DIELC => 4 + Found MAXCYC => 10000 + Found DRMS => 0.0001 + Found BOX => NO + Found NTOTAL => 36606 + Found NSTART => 1 + Found NSTOP => 3 + Found NFREQ => 1 + Found NUMBER_LIG_GROUPS => 1 + Found LSTART => 2622 + Found LSTOP => 3862 + Found NUMBER_REC_GROUPS => 2 + Found RSTART => 1 + Found RSTOP => 2621 + Found RSTART => 3863 + Found RSTOP => 3907 + Found NUMBER_MUTANT_GROUPS => 3 + Found MUTANT_ATOM1 => 1480 + Found MUTANT_ATOM2 => 0 + Found MUTANT_KEEP => 1486 + Found MUTANT_REFERENCE => 1477 + Found MUTANT_ATOM2 => 1498 + Found MUTANT_ATOM1 => 1494 + Found MUTANT_KEEP => 1500 + Found MUTANT_REFERENCE => 1492 + Found MUTANT_ATOM1 => 1552 + Found MUTANT_ATOM2 => 0 + Found MUTANT_KEEP => 1562 + Found MUTANT_REFERENCE => 1549 + Found TRAJECTORY => ./md_traj_short.mdcrd =>> Checking sanity Checking GENERAL @@ -55,39 +107,20 @@ Calc MM/GB/SAS Calc contrib for ../01_GenerateSnapshots/ras_raf_II_wt_com.crd.3 Calc MM/GB/SAS - Calc contrib for ../01_GenerateSnapshots/ras_raf_II_wt_com.crd.4 - Calc MM/GB/SAS - Calc contrib for ../01_GenerateSnapshots/ras_raf_II_wt_com.crd.5 - Calc MM/GB/SAS Calc contrib for ../01_GenerateSnapshots/ras_raf_II_wt_rec.crd.1 Calc MM/GB/SAS Calc contrib for ../01_GenerateSnapshots/ras_raf_II_wt_rec.crd.2 Calc MM/GB/SAS Calc contrib for ../01_GenerateSnapshots/ras_raf_II_wt_rec.crd.3 Calc MM/GB/SAS - Calc contrib for ../01_GenerateSnapshots/ras_raf_II_wt_rec.crd.4 - Calc MM/GB/SAS - Calc contrib for ../01_GenerateSnapshots/ras_raf_II_wt_rec.crd.5 - Calc MM/GB/SAS Calc contrib for ../01_GenerateSnapshots/ras_raf_II_wt_lig.crd.1 Calc MM/GB/SAS Calc contrib for ../01_GenerateSnapshots/ras_raf_II_wt_lig.crd.2 Calc MM/GB/SAS Calc contrib for ../01_GenerateSnapshots/ras_raf_II_wt_lig.crd.3 Calc MM/GB/SAS - Calc contrib for ../01_GenerateSnapshots/ras_raf_II_wt_lig.crd.4 - Calc MM/GB/SAS - Calc contrib for ../01_GenerateSnapshots/ras_raf_II_wt_lig.crd.5 - Calc MM/GB/SAS =>> Doing statistics -=>> Values of global variables - TEMP = 300 - R = 8.314 - gammaP = 0.00542 - betaP = 0.92 - gammaG = 0.0072 - betaG = 0.00 =>> Reading input =>> Reordering files Final order: @@ -97,9 +130,18 @@ =>> Reading files Reading ras_raf_II_wt_com.all.out Reading ras_raf_II_wt_rec.all.out - Checking CALC + Checking consistency of CALC + Checking consistency of DATA Reading ras_raf_II_wt_lig.all.out - Checking CALC + Checking consistency of CALC + Checking consistency of DATA +=>> Values of parameters + TEMP = 300 + R = 8.314 + gammaP = 0.00542 + betaP = 0.92 + gammaG = 0.0072 + betaG = 0.00 =>> Treat special parameters =>> Calc missing parameters Processing MM BGAS @@ -203,4 +245,3518 @@ Doing 1 MM BGAS =>> Calc delta from raw data =>> Calc average and stddev +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No 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skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment +No skew or curtosis when zero variance in moment =>> Print output (decomp) to ras_raf_II_wt_statistics.out Index: src/mm_pbsa/Examples/06_MMPBSA_Decomp_Pair/ras_raf_II_wt_rec.all.out.save =================================================================== --- src/mm_pbsa/Examples/06_MMPBSA_Decomp_Pair/ras_raf_II_wt_rec.all.out.save (original copy) +++ src/mm_pbsa/Examples/06_MMPBSA_Decomp_Pair/ras_raf_II_wt_rec.all.out.save (working copy) @@ -1,6 +1,10 @@ MM GB MS +PB_SURFTEN 0.00542 +PB_SURFOFF 0.92 +GB_SURFTEN 0.0072 +GB_SURFOFF 0.00 1 TDC 35-> 35 0.000 2.261 -2.779 -7.331 859.262 TDC 35-> 36 0.000 -0.861 -7.091 -1.100 -178.491 @@ -132,7 +136,7 @@ BDC 39-> 36 0.000 -0.010 -0.103 0.071 0.000 BDC 39-> 37 0.000 -0.162 0.946 -1.187 -8.001 BDC 39-> 38 0.000 0.631 -7.704 -2.504 -107.731 -BDC 39-> 39 0.000 1.039 16.572 -6.031 370.764 +BDC 39-> 39 0.000 1.039 16.572 -6.031 370.763 BDC 39-> 40 0.000 -0.777 -10.914 -0.563 -152.442 BDC 39-> 41 0.000 -0.146 -0.465 0.180 -5.504 BDC 40-> 35 0.000 -0.003 -0.055 0.046 0.000 @@ -280,7 +284,7 @@ BDC 39-> 36 0.000 -0.010 -0.091 0.062 0.000 BDC 39-> 37 0.000 -0.152 0.892 -1.118 -7.611 BDC 39-> 38 0.000 0.702 -7.939 -2.498 -104.878 -BDC 39-> 39 0.000 0.345 16.703 -6.313 366.481 +BDC 39-> 39 0.000 0.345 16.703 -6.313 366.480 BDC 39-> 40 0.000 -0.670 -10.776 -0.484 -146.085 BDC 39-> 41 0.000 -0.127 -0.492 0.209 -4.541 BDC 40-> 35 0.000 -0.003 -0.034 0.028 0.000 @@ -445,299 +449,3 @@ BDC 41-> 39 0.000 -0.102 -0.322 -0.118 -3.955 BDC 41-> 40 0.000 -0.004 -4.043 0.050 -105.469 BDC 41-> 41 0.000 0.999 16.013 -3.145 370.780 -4 -TDC 35-> 35 0.000 1.568 -4.247 -7.219 837.264 -TDC 35-> 36 0.000 -0.390 -7.522 -1.462 -170.626 -TDC 35-> 37 0.000 -0.633 -1.253 0.884 -57.570 -TDC 35-> 38 0.000 -0.706 -5.369 4.413 -78.345 -TDC 35-> 39 0.000 -0.018 -0.168 0.147 0.000 -TDC 35-> 40 0.000 -0.035 0.096 -0.113 0.000 -TDC 35-> 41 0.000 -0.001 0.330 -0.327 0.000 -TDC 36-> 35 0.000 -0.390 -7.522 -1.462 -181.997 -TDC 36-> 36 0.000 3.650 16.343 -6.081 649.829 -TDC 36-> 37 0.000 -0.552 -13.370 -0.199 -178.972 -TDC 36-> 38 0.000 -0.243 -2.921 2.463 -10.371 -TDC 36-> 39 0.000 -0.010 -0.126 0.108 0.000 -TDC 36-> 40 0.000 -0.009 0.009 -0.011 0.000 -TDC 36-> 41 0.000 -0.001 0.095 -0.094 0.000 -TDC 37-> 35 0.000 -0.633 -1.253 0.884 -58.576 -TDC 37-> 36 0.000 -0.552 -13.370 -0.199 -191.477 -TDC 37-> 37 0.000 0.792 34.699 -85.689 670.207 -TDC 37-> 38 0.000 -0.702 11.234 -23.253 -169.959 -TDC 37-> 39 0.000 -0.167 0.618 -0.803 -5.647 -TDC 37-> 40 0.000 -0.039 0.313 -0.387 0.000 -TDC 37-> 41 0.000 -0.004 -9.983 9.852 0.000 -TDC 38-> 35 0.000 -0.706 -5.369 4.413 -72.409 -TDC 38-> 36 0.000 -0.243 -2.921 2.463 -8.943 -TDC 38-> 37 0.000 -0.702 11.234 -23.253 -179.009 -TDC 38-> 38 0.000 0.430 26.660 -72.538 738.559 -TDC 38-> 39 0.000 -0.096 -9.681 -1.698 -130.523 -TDC 38-> 40 0.000 -0.813 -0.413 0.301 -81.463 -TDC 38-> 41 0.000 -0.014 -10.321 10.188 0.000 -TDC 39-> 35 0.000 -0.018 -0.168 0.147 0.000 -TDC 39-> 36 0.000 -0.010 -0.126 0.108 0.000 -TDC 39-> 37 0.000 -0.167 0.618 -0.803 -5.735 -TDC 39-> 38 0.000 -0.096 -9.681 -1.698 -129.239 -TDC 39-> 39 0.000 1.498 18.890 -11.701 596.741 -TDC 39-> 40 0.000 -1.213 -9.695 -0.613 -203.464 -TDC 39-> 41 0.000 -0.196 1.271 -1.535 -10.861 -TDC 40-> 35 0.000 -0.035 0.096 -0.113 0.000 -TDC 40-> 36 0.000 -0.009 0.009 -0.011 0.000 -TDC 40-> 37 0.000 -0.039 0.313 -0.387 0.000 -TDC 40-> 38 0.000 -0.813 -0.413 0.301 -77.071 -TDC 40-> 39 0.000 -1.213 -9.695 -0.613 -222.219 -TDC 40-> 40 0.000 4.395 3.191 -6.028 1149.883 -TDC 40-> 41 0.000 0.545 -4.716 0.543 -156.953 -TDC 41-> 35 0.000 -0.001 0.330 -0.327 0.000 -TDC 41-> 36 0.000 -0.001 0.095 -0.094 0.000 -TDC 41-> 37 0.000 -0.004 -9.983 9.852 0.000 -TDC 41-> 38 0.000 -0.014 -10.321 10.188 0.000 -TDC 41-> 39 0.000 -0.196 1.271 -1.535 -12.340 -TDC 41-> 40 0.000 0.545 -4.716 0.543 -155.353 -TDC 41-> 41 0.000 2.030 -112.220 -69.004 933.390 -SDC 35-> 35 0.000 0.717 -18.924 -2.360 455.633 -SDC 35-> 36 0.000 -0.297 1.346 -0.212 -56.456 -SDC 35-> 37 0.000 -0.387 -1.501 1.378 -45.289 -SDC 35-> 38 0.000 -0.591 -3.678 3.199 -70.458 -SDC 35-> 39 0.000 -0.014 -0.106 0.097 0.000 -SDC 35-> 40 0.000 -0.028 0.057 -0.068 0.000 -SDC 35-> 41 0.000 -0.001 0.499 -0.494 0.000 -SDC 36-> 35 0.000 -0.655 -0.249 0.025 -56.144 -SDC 36-> 36 0.000 2.858 -1.238 -0.317 316.934 -SDC 36-> 37 0.000 -0.529 -1.591 2.008 -74.277 -SDC 36-> 38 0.000 -0.066 -2.146 2.015 -0.187 -SDC 36-> 39 0.000 -0.004 -0.059 0.054 0.000 -SDC 36-> 40 0.000 -0.003 0.014 -0.016 0.000 -SDC 36-> 41 0.000 0.000 0.676 -0.668 0.000 -SDC 37-> 35 0.000 -0.072 -0.857 0.894 -1.844 -SDC 37-> 36 0.000 -0.501 -0.132 -0.048 -64.589 -SDC 37-> 37 0.000 0.622 11.024 -77.017 297.417 -SDC 37-> 38 0.000 -0.471 17.191 -16.859 -45.734 -SDC 37-> 39 0.000 -0.071 0.477 -0.474 -2.148 -SDC 37-> 40 0.000 -0.012 0.248 -0.249 0.000 -SDC 37-> 41 0.000 -0.002 -9.001 8.889 0.000 -SDC 38-> 35 0.000 -0.471 -4.860 4.256 -55.437 -SDC 38-> 36 0.000 -0.127 -2.555 2.490 -5.418 -SDC 38-> 37 0.000 -0.575 19.650 -19.230 -57.119 -SDC 38-> 38 0.000 0.154 4.679 -68.326 326.994 -SDC 38-> 39 0.000 -0.323 2.110 -2.134 -33.821 -SDC 38-> 40 0.000 -0.446 0.003 0.043 -61.480 -SDC 38-> 41 0.000 -0.004 -8.810 8.699 0.000 -SDC 39-> 35 0.000 -0.003 0.015 -0.012 0.000 -SDC 39-> 36 0.000 -0.003 -0.028 0.029 0.000 -SDC 39-> 37 0.000 -0.046 -0.496 0.515 -1.328 -SDC 39-> 38 0.000 -0.313 -1.957 0.842 -26.168 -SDC 39-> 39 0.000 0.608 2.369 -5.978 221.572 -SDC 39-> 40 0.000 -0.228 0.649 0.147 -45.266 -SDC 39-> 41 0.000 -0.069 1.641 -1.632 -6.651 -SDC 40-> 35 0.000 -0.033 0.133 -0.143 0.000 -SDC 40-> 36 0.000 -0.007 0.013 -0.012 0.000 -SDC 40-> 37 0.000 -0.030 -0.402 0.358 0.000 -SDC 40-> 38 0.000 -0.709 -1.079 1.012 -73.819 -SDC 40-> 39 0.000 -1.137 0.879 -0.837 -101.036 -SDC 40-> 40 0.000 3.884 -15.337 -4.417 754.793 -SDC 40-> 41 0.000 -0.310 0.330 -0.316 -34.726 -SDC 41-> 35 0.000 -0.001 0.363 -0.359 0.000 -SDC 41-> 36 0.000 0.000 0.114 -0.113 0.000 -SDC 41-> 37 0.000 -0.002 -10.478 10.347 0.000 -SDC 41-> 38 0.000 -0.007 -11.019 10.882 0.000 -SDC 41-> 39 0.000 -0.090 1.511 -1.414 -8.454 -SDC 41-> 40 0.000 -0.209 -0.537 0.487 -51.273 -SDC 41-> 41 0.000 1.518 -128.983 -65.558 566.639 -BDC 35-> 35 0.000 0.851 14.677 -4.858 381.631 -BDC 35-> 36 0.000 -0.094 -8.869 -1.249 -114.170 -BDC 35-> 37 0.000 -0.247 0.249 -0.494 -12.281 -BDC 35-> 38 0.000 -0.115 -1.691 1.214 -7.887 -BDC 35-> 39 0.000 -0.004 -0.062 0.050 0.000 -BDC 35-> 40 0.000 -0.007 0.039 -0.045 0.000 -BDC 35-> 41 0.000 0.000 -0.169 0.167 0.000 -BDC 36-> 35 0.000 0.264 -7.273 -1.486 -125.853 -BDC 36-> 36 0.000 0.792 17.581 -5.764 332.895 -BDC 36-> 37 0.000 -0.023 -11.779 -2.206 -104.695 -BDC 36-> 38 0.000 -0.178 -0.775 0.448 -10.184 -BDC 36-> 39 0.000 -0.007 -0.067 0.053 0.000 -BDC 36-> 40 0.000 -0.005 -0.005 0.006 0.000 -BDC 36-> 41 0.000 0.000 -0.581 0.574 0.000 -BDC 37-> 35 0.000 -0.561 -0.395 -0.010 -56.732 -BDC 37-> 36 0.000 -0.051 -13.238 -0.150 -126.888 -BDC 37-> 37 0.000 0.171 23.675 -8.672 372.790 -BDC 37-> 38 0.000 -0.231 -5.957 -6.394 -124.225 -BDC 37-> 39 0.000 -0.096 0.141 -0.329 -3.499 -BDC 37-> 40 0.000 -0.026 0.065 -0.138 0.000 -BDC 37-> 41 0.000 -0.002 -0.982 0.964 0.000 -BDC 38-> 35 0.000 -0.235 -0.509 0.157 -16.971 -BDC 38-> 36 0.000 -0.116 -0.366 -0.027 -3.525 -BDC 38-> 37 0.000 -0.127 -8.416 -4.023 -121.891 -BDC 38-> 38 0.000 0.276 21.981 -4.213 411.565 -BDC 38-> 39 0.000 0.226 -11.790 0.435 -96.702 -BDC 38-> 40 0.000 -0.367 -0.416 0.258 -19.983 -BDC 38-> 41 0.000 -0.009 -1.511 1.489 0.000 -BDC 39-> 35 0.000 -0.015 -0.183 0.159 0.000 -BDC 39-> 36 0.000 -0.008 -0.098 0.079 0.000 -BDC 39-> 37 0.000 -0.122 1.115 -1.318 -4.407 -BDC 39-> 38 0.000 0.216 -7.724 -2.540 -103.071 -BDC 39-> 39 0.000 0.890 16.522 -5.722 375.169 -BDC 39-> 40 0.000 -0.985 -10.344 -0.760 -158.199 -BDC 39-> 41 0.000 -0.128 -0.370 0.097 -4.210 -BDC 40-> 35 0.000 -0.003 -0.037 0.030 0.000 -BDC 40-> 36 0.000 -0.001 -0.004 0.002 0.000 -BDC 40-> 37 0.000 -0.009 0.715 -0.745 0.000 -BDC 40-> 38 0.000 -0.105 0.666 -0.711 -3.251 -BDC 40-> 39 0.000 -0.077 -10.574 0.224 -121.183 -BDC 40-> 40 0.000 0.510 18.527 -1.610 395.090 -BDC 40-> 41 0.000 0.855 -5.046 0.859 -122.227 -BDC 41-> 35 0.000 -0.001 -0.033 0.031 0.000 -BDC 41-> 36 0.000 0.000 -0.019 0.018 0.000 -BDC 41-> 37 0.000 -0.001 0.495 -0.495 0.000 -BDC 41-> 38 0.000 -0.007 0.698 -0.694 0.000 -BDC 41-> 39 0.000 -0.106 -0.240 -0.121 -3.886 -BDC 41-> 40 0.000 0.754 -4.179 0.056 -104.080 -BDC 41-> 41 0.000 0.512 16.763 -3.446 366.750 -5 -TDC 35-> 35 0.000 1.767 -5.288 -6.773 834.490 -TDC 35-> 36 0.000 0.181 -7.388 -1.408 -181.773 -TDC 35-> 37 0.000 -0.598 -1.276 0.775 -55.160 -TDC 35-> 38 0.000 -0.519 -4.727 4.097 -62.524 -TDC 35-> 39 0.000 -0.016 -0.132 0.114 0.000 -TDC 35-> 40 0.000 -0.033 0.058 -0.080 0.000 -TDC 35-> 41 0.000 -0.001 0.322 -0.319 0.000 -TDC 36-> 35 0.000 0.181 -7.388 -1.408 -191.275 -TDC 36-> 36 0.000 2.807 15.860 -5.737 664.014 -TDC 36-> 37 0.000 -0.579 -13.483 -0.083 -195.163 -TDC 36-> 38 0.000 -0.235 -2.650 2.109 -8.647 -TDC 36-> 39 0.000 -0.012 -0.124 0.097 0.000 -TDC 36-> 40 0.000 -0.010 -0.010 -0.002 0.000 -TDC 36-> 41 0.000 -0.001 0.101 -0.100 0.000 -TDC 37-> 35 0.000 -0.598 -1.276 0.775 -56.705 -TDC 37-> 36 0.000 -0.579 -13.483 -0.083 -206.441 -TDC 37-> 37 0.000 2.417 33.828 -84.058 673.607 -TDC 37-> 38 0.000 -0.624 9.648 -22.058 -174.360 -TDC 37-> 39 0.000 -0.167 0.269 -0.460 -4.814 -TDC 37-> 40 0.000 -0.041 0.393 -0.489 0.000 -TDC 37-> 41 0.000 -0.004 -9.909 9.779 0.000 -TDC 38-> 35 0.000 -0.519 -4.727 4.097 -56.512 -TDC 38-> 36 0.000 -0.235 -2.650 2.109 -7.698 -TDC 38-> 37 0.000 -0.624 9.648 -22.058 -183.686 -TDC 38-> 38 0.000 2.104 24.644 -73.495 725.895 -TDC 38-> 39 0.000 0.505 -10.264 -1.296 -143.098 -TDC 38-> 40 0.000 -0.947 0.678 -0.758 -92.623 -TDC 38-> 41 0.000 -0.015 -10.322 10.179 0.000 -TDC 39-> 35 0.000 -0.016 -0.132 0.114 0.000 -TDC 39-> 36 0.000 -0.012 -0.124 0.097 0.000 -TDC 39-> 37 0.000 -0.167 0.269 -0.460 -4.928 -TDC 39-> 38 0.000 0.505 -10.264 -1.296 -142.265 -TDC 39-> 39 0.000 1.433 18.806 -11.126 616.505 -TDC 39-> 40 0.000 -0.484 -9.660 -0.823 -207.993 -TDC 39-> 41 0.000 -0.216 1.018 -1.228 -14.777 -TDC 40-> 35 0.000 -0.033 0.058 -0.080 0.000 -TDC 40-> 36 0.000 -0.010 -0.010 -0.002 0.000 -TDC 40-> 37 0.000 -0.041 0.393 -0.489 0.000 -TDC 40-> 38 0.000 -0.947 0.678 -0.758 -84.084 -TDC 40-> 39 0.000 -0.484 -9.660 -0.823 -226.698 -TDC 40-> 40 0.000 4.349 2.943 -5.730 1158.896 -TDC 40-> 41 0.000 -0.192 -4.594 0.180 -154.698 -TDC 41-> 35 0.000 -0.001 0.322 -0.319 0.000 -TDC 41-> 36 0.000 -0.001 0.101 -0.100 0.000 -TDC 41-> 37 0.000 -0.004 -9.909 9.779 0.000 -TDC 41-> 38 0.000 -0.015 -10.322 10.179 0.000 -TDC 41-> 39 0.000 -0.216 1.018 -1.228 -15.705 -TDC 41-> 40 0.000 -0.192 -4.594 0.180 -148.859 -TDC 41-> 41 0.000 1.471 -114.826 -68.305 946.268 -SDC 35-> 35 0.000 1.053 -19.385 -2.204 451.960 -SDC 35-> 36 0.000 0.120 1.387 -0.151 -66.809 -SDC 35-> 37 0.000 -0.363 -1.555 1.388 -44.503 -SDC 35-> 38 0.000 -0.435 -3.465 3.126 -58.057 -SDC 35-> 39 0.000 -0.013 -0.077 0.070 0.000 -SDC 35-> 40 0.000 -0.026 0.040 -0.054 0.000 -SDC 35-> 41 0.000 -0.001 0.519 -0.513 0.000 -SDC 36-> 35 0.000 -0.693 -0.252 0.041 -55.618 -SDC 36-> 36 0.000 1.911 -1.295 -0.208 324.463 -SDC 36-> 37 0.000 -0.447 -1.763 2.090 -90.142 -SDC 36-> 38 0.000 -0.067 -2.032 1.915 0.000 -SDC 36-> 39 0.000 -0.004 -0.040 0.035 0.000 -SDC 36-> 40 0.000 -0.004 -0.001 -0.002 0.000 -SDC 36-> 41 0.000 0.000 0.683 -0.674 0.000 -SDC 37-> 35 0.000 -0.078 -0.822 0.856 -2.051 -SDC 37-> 36 0.000 -0.486 -0.235 0.053 -78.416 -SDC 37-> 37 0.000 1.442 10.786 -75.599 302.558 -SDC 37-> 38 0.000 -0.463 16.940 -16.554 -47.966 -SDC 37-> 39 0.000 -0.066 0.165 -0.164 -1.075 -SDC 37-> 40 0.000 -0.012 0.309 -0.310 0.000 -SDC 37-> 41 0.000 -0.002 -8.977 8.865 0.000 -SDC 38-> 35 0.000 -0.349 -4.180 3.872 -44.320 -SDC 38-> 36 0.000 -0.107 -2.176 2.179 -3.761 -SDC 38-> 37 0.000 -0.651 18.112 -17.835 -55.792 -SDC 38-> 38 0.000 0.900 3.721 -69.354 321.523 -SDC 38-> 39 0.000 -0.293 1.749 -1.767 -40.015 -SDC 38-> 40 0.000 -0.576 1.088 -0.966 -72.430 -SDC 38-> 41 0.000 -0.005 -8.817 8.706 0.000 -SDC 39-> 35 0.000 -0.003 0.030 -0.026 0.000 -SDC 39-> 36 0.000 -0.003 -0.025 0.030 0.000 -SDC 39-> 37 0.000 -0.047 -0.725 0.761 -0.902 -SDC 39-> 38 0.000 -0.162 -2.269 1.041 -31.860 -SDC 39-> 39 0.000 0.556 2.323 -6.156 236.237 -SDC 39-> 40 0.000 -0.319 0.936 -0.028 -42.972 -SDC 39-> 41 0.000 -0.078 1.442 -1.416 -9.435 -SDC 40-> 35 0.000 -0.030 0.099 -0.110 0.000 -SDC 40-> 36 0.000 -0.008 -0.008 0.004 0.000 -SDC 40-> 37 0.000 -0.032 -0.197 0.149 0.000 -SDC 40-> 38 0.000 -0.831 -0.094 0.059 -80.469 -SDC 40-> 39 0.000 -1.095 1.149 -1.016 -105.634 -SDC 40-> 40 0.000 3.600 -15.047 -4.352 764.049 -SDC 40-> 41 0.000 -0.303 0.162 -0.145 -34.894 -SDC 41-> 35 0.000 -0.001 0.357 -0.352 0.000 -SDC 41-> 36 0.000 -0.001 0.121 -0.120 0.000 -SDC 41-> 37 0.000 -0.002 -10.412 10.282 0.000 -SDC 41-> 38 0.000 -0.007 -11.092 10.956 0.000 -SDC 41-> 39 0.000 -0.096 1.181 -1.089 -10.760 -SDC 41-> 40 0.000 -0.546 0.055 0.023 -44.378 -SDC 41-> 41 0.000 0.926 -131.503 -64.423 585.421 -BDC 35-> 35 0.000 0.714 14.097 -4.569 382.530 -BDC 35-> 36 0.000 0.061 -8.775 -1.257 -114.964 -BDC 35-> 37 0.000 -0.235 0.279 -0.612 -10.658 -BDC 35-> 38 0.000 -0.085 -1.262 0.971 -4.467 -BDC 35-> 39 0.000 -0.004 -0.055 0.044 0.000 -BDC 35-> 40 0.000 -0.007 0.018 -0.026 0.000 -BDC 35-> 41 0.000 0.000 -0.197 0.194 0.000 -BDC 36-> 35 0.000 0.874 -7.136 -1.450 -135.656 -BDC 36-> 36 0.000 0.896 17.155 -5.528 339.552 -BDC 36-> 37 0.000 -0.132 -11.720 -2.174 -105.021 -BDC 36-> 38 0.000 -0.168 -0.618 0.194 -8.647 -BDC 36-> 39 0.000 -0.007 -0.084 0.062 0.000 -BDC 36-> 40 0.000 -0.006 -0.009 0.001 0.000 -BDC 36-> 41 0.000 0.000 -0.581 0.574 0.000 -BDC 37-> 35 0.000 -0.520 -0.454 -0.080 -54.654 -BDC 37-> 36 0.000 -0.092 -13.248 -0.136 -128.025 -BDC 37-> 37 0.000 0.974 23.042 -8.459 371.049 -BDC 37-> 38 0.000 -0.162 -7.292 -5.504 -126.393 -BDC 37-> 39 0.000 -0.102 0.104 -0.295 -3.739 -BDC 37-> 40 0.000 -0.029 0.084 -0.180 0.000 -BDC 37-> 41 0.000 -0.002 -0.932 0.915 0.000 -BDC 38-> 35 0.000 -0.171 -0.546 0.225 -12.193 -BDC 38-> 36 0.000 -0.128 -0.474 -0.070 -3.938 -BDC 38-> 37 0.000 0.026 -8.464 -4.223 -127.893 -BDC 38-> 38 0.000 1.204 20.923 -4.141 404.372 -BDC 38-> 39 0.000 0.799 -12.013 0.471 -103.083 -BDC 38-> 40 0.000 -0.371 -0.410 0.208 -20.193 -BDC 38-> 41 0.000 -0.010 -1.504 1.472 0.000 -BDC 39-> 35 0.000 -0.013 -0.161 0.140 0.000 -BDC 39-> 36 0.000 -0.008 -0.099 0.067 0.000 -BDC 39-> 37 0.000 -0.120 0.995 -1.221 -4.026 -BDC 39-> 38 0.000 0.668 -7.995 -2.336 -110.405 -BDC 39-> 39 0.000 0.876 16.483 -4.970 380.268 -BDC 39-> 40 0.000 -0.164 -10.596 -0.795 -165.021 -BDC 39-> 41 0.000 -0.138 -0.424 0.188 -5.342 -BDC 40-> 35 0.000 -0.002 -0.040 0.030 0.000 -BDC 40-> 36 0.000 -0.001 -0.002 -0.005 0.000 -BDC 40-> 37 0.000 -0.009 0.591 -0.638 0.000 -BDC 40-> 38 0.000 -0.116 0.772 -0.817 -3.615 -BDC 40-> 39 0.000 0.611 -10.809 0.193 -121.064 -BDC 40-> 40 0.000 0.749 17.990 -1.378 394.846 -BDC 40-> 41 0.000 0.111 -4.756 0.325 -119.804 -BDC 41-> 35 0.000 -0.001 -0.035 0.033 0.000 -BDC 41-> 36 0.000 0.000 -0.020 0.019 0.000 -BDC 41-> 37 0.000 -0.002 0.503 -0.503 0.000 -BDC 41-> 38 0.000 -0.008 0.770 -0.777 0.000 -BDC 41-> 39 0.000 -0.120 -0.163 -0.139 -4.945 -BDC 41-> 40 0.000 0.355 -4.649 0.157 -104.481 -BDC 41-> 41 0.000 0.545 16.677 -3.881 360.847 Index: src/mm_pbsa/Examples/06_MMPBSA_Decomp_Pair/ras_raf_II_wt_lig.all.out.save =================================================================== --- src/mm_pbsa/Examples/06_MMPBSA_Decomp_Pair/ras_raf_II_wt_lig.all.out.save (original copy) +++ src/mm_pbsa/Examples/06_MMPBSA_Decomp_Pair/ras_raf_II_wt_lig.all.out.save (working copy) @@ -1,6 +1,10 @@ MM GB MS +PB_SURFTEN 0.00542 +PB_SURFOFF 0.92 +GB_SURFTEN 0.0072 +GB_SURFOFF 0.00 1 TDC 9-> 9 0.000 2.951 -53.274 -24.495 546.769 TDC 9-> 10 0.000 -0.756 -4.418 -1.161 -153.550 @@ -52,7 +56,7 @@ SDC 10-> 14 0.000 -0.001 -0.070 0.069 0.000 SDC 11-> 9 0.000 -0.760 -0.128 -0.023 -79.412 SDC 11-> 10 0.000 -0.618 1.631 -1.451 -45.738 -SDC 11-> 11 0.000 0.944 -61.497 -10.768 529.888 +SDC 11-> 11 0.000 0.944 -61.497 -10.768 529.887 SDC 11-> 12 0.000 -0.219 0.724 -0.857 -35.235 SDC 11-> 13 0.000 -0.040 -0.102 0.084 -0.053 SDC 11-> 14 0.000 -0.004 0.017 -0.021 0.000 @@ -328,221 +332,3 @@ BDC 14-> 12 0.000 -0.164 -2.577 1.997 -6.041 BDC 14-> 13 0.000 1.549 -8.303 0.027 -130.785 BDC 14-> 14 0.000 1.894 14.088 -4.500 354.926 -4 -TDC 9-> 9 0.000 0.179 -53.622 -24.173 564.768 -TDC 9-> 10 0.000 -0.240 -4.040 -1.611 -147.499 -TDC 9-> 11 0.000 -0.220 -0.304 0.027 -115.498 -TDC 9-> 12 0.000 -0.029 -0.644 0.607 0.000 -TDC 9-> 13 0.000 -0.005 -0.048 0.044 0.000 -TDC 9-> 14 0.000 -0.001 0.020 -0.020 0.000 -TDC 10-> 9 0.000 -0.240 -4.040 -1.611 -155.620 -TDC 10-> 10 0.000 1.294 56.745 -79.558 604.848 -TDC 10-> 11 0.000 -0.190 -15.652 -0.081 -154.225 -TDC 10-> 12 0.000 -0.179 13.460 -13.557 -5.148 -TDC 10-> 13 0.000 -0.010 -0.095 0.073 0.000 -TDC 10-> 14 0.000 -0.002 0.009 -0.012 0.000 -TDC 11-> 9 0.000 -0.220 -0.304 0.027 -119.414 -TDC 11-> 10 0.000 -0.190 -15.652 -0.081 -176.229 -TDC 11-> 11 0.000 1.504 -45.065 -12.113 922.324 -TDC 11-> 12 0.000 -0.660 -3.112 -0.780 -140.725 -TDC 11-> 13 0.000 -0.139 -0.127 -0.029 -2.949 -TDC 11-> 14 0.000 -0.013 -0.023 -0.001 0.000 -TDC 12-> 9 0.000 -0.029 -0.644 0.607 0.000 -TDC 12-> 10 0.000 -0.179 13.460 -13.557 -5.368 -TDC 12-> 11 0.000 -0.660 -3.112 -0.780 -143.169 -TDC 12-> 12 0.000 0.794 -115.263 -67.874 936.000 -TDC 12-> 13 0.000 -0.467 -17.055 0.938 -145.305 -TDC 12-> 14 0.000 -0.301 -0.257 -0.027 -23.234 -TDC 13-> 9 0.000 -0.005 -0.048 0.044 0.000 -TDC 13-> 10 0.000 -0.010 -0.095 0.073 0.000 -TDC 13-> 11 0.000 -0.139 -0.127 -0.029 -2.897 -TDC 13-> 12 0.000 -0.467 -17.055 0.938 -153.075 -TDC 13-> 13 0.000 1.337 -6.300 -5.468 871.572 -TDC 13-> 14 0.000 0.354 -9.058 -0.004 -177.287 -TDC 14-> 9 0.000 -0.001 0.020 -0.020 0.000 -TDC 14-> 10 0.000 -0.002 0.009 -0.012 0.000 -TDC 14-> 11 0.000 -0.013 -0.023 -0.001 0.000 -TDC 14-> 12 0.000 -0.301 -0.257 -0.027 -22.684 -TDC 14-> 13 0.000 0.354 -9.058 -0.004 -182.213 -TDC 14-> 14 0.000 4.413 -1.776 -4.829 789.211 -SDC 9-> 9 0.000 0.475 -73.944 -16.617 226.597 -SDC 9-> 10 0.000 -0.334 -1.225 0.781 -18.568 -SDC 9-> 11 0.000 -0.374 0.244 -0.248 -49.146 -SDC 9-> 12 0.000 -0.007 -0.458 0.454 0.000 -SDC 9-> 13 0.000 -0.001 -0.015 0.015 0.000 -SDC 9-> 14 0.000 0.000 0.008 -0.008 0.000 -SDC 10-> 9 0.000 -0.595 -0.643 0.828 -56.471 -SDC 10-> 10 0.000 0.747 39.285 -74.448 272.192 -SDC 10-> 11 0.000 -0.276 -0.077 -0.065 -20.978 -SDC 10-> 12 0.000 -0.029 14.253 -14.084 0.000 -SDC 10-> 13 0.000 -0.002 -0.046 0.045 0.000 -SDC 10-> 14 0.000 -0.001 -0.005 0.004 0.000 -SDC 11-> 9 0.000 0.146 -0.306 0.102 -104.442 -SDC 11-> 10 0.000 -0.663 1.690 -1.495 -59.578 -SDC 11-> 11 0.000 0.484 -62.949 -10.364 520.292 -SDC 11-> 12 0.000 -0.222 0.671 -0.765 -36.764 -SDC 11-> 13 0.000 -0.037 -0.106 0.095 0.000 -SDC 11-> 14 0.000 -0.004 0.017 -0.018 0.000 -SDC 12-> 9 0.000 -0.010 -0.770 0.762 0.000 -SDC 12-> 10 0.000 -0.068 14.391 -14.179 -0.463 -SDC 12-> 11 0.000 -0.493 0.900 -0.625 -41.447 -SDC 12-> 12 0.000 0.505 -131.259 -65.094 550.639 -SDC 12-> 13 0.000 -0.103 -0.582 0.380 -50.971 -SDC 12-> 14 0.000 -0.176 -0.102 0.064 -18.667 -SDC 13-> 9 0.000 -0.002 -0.075 0.077 0.000 -SDC 13-> 10 0.000 -0.003 0.772 -0.748 0.000 -SDC 13-> 11 0.000 -0.037 0.113 -0.016 0.000 -SDC 13-> 12 0.000 -0.428 -0.335 -0.988 -32.748 -SDC 13-> 13 0.000 0.628 -19.055 -3.802 466.288 -SDC 13-> 14 0.000 -0.277 1.162 0.021 -58.641 -SDC 14-> 9 0.000 0.000 -0.040 0.040 0.000 -SDC 14-> 10 0.000 -0.001 0.949 -0.934 0.000 -SDC 14-> 11 0.000 -0.006 0.021 0.000 0.000 -SDC 14-> 12 0.000 -0.166 2.299 -2.071 -18.519 -SDC 14-> 13 0.000 -0.067 -1.231 0.086 -56.044 -SDC 14-> 14 0.000 2.565 -14.869 -0.056 436.101 -BDC 9-> 9 0.000 -0.296 20.322 -7.556 338.171 -BDC 9-> 10 0.000 0.094 -2.815 -2.392 -128.930 -BDC 9-> 11 0.000 0.153 -0.547 0.276 -66.352 -BDC 9-> 12 0.000 -0.023 -0.186 0.153 0.000 -BDC 9-> 13 0.000 -0.003 -0.033 0.029 0.000 -BDC 9-> 14 0.000 -0.001 0.012 -0.012 0.000 -BDC 10-> 9 0.000 0.355 -3.396 -2.439 -99.149 -BDC 10-> 10 0.000 0.548 17.460 -5.110 332.656 -BDC 10-> 11 0.000 0.086 -15.575 -0.016 -133.247 -BDC 10-> 12 0.000 -0.151 -0.793 0.527 -5.148 -BDC 10-> 13 0.000 -0.008 -0.050 0.028 0.000 -BDC 10-> 14 0.000 -0.002 0.014 -0.017 0.000 -BDC 11-> 9 0.000 -0.366 0.002 -0.074 -14.972 -BDC 11-> 10 0.000 0.473 -17.342 1.415 -116.651 -BDC 11-> 11 0.000 1.020 17.884 -1.749 402.032 -BDC 11-> 12 0.000 -0.438 -3.783 -0.015 -103.961 -BDC 11-> 13 0.000 -0.102 -0.021 -0.125 -2.949 -BDC 11-> 14 0.000 -0.009 -0.039 0.017 0.000 -BDC 12-> 9 0.000 -0.019 0.126 -0.155 0.000 -BDC 12-> 10 0.000 -0.111 -0.931 0.621 -4.905 -BDC 12-> 11 0.000 -0.166 -4.012 -0.155 -101.722 -BDC 12-> 12 0.000 0.289 15.996 -2.780 385.362 -BDC 12-> 13 0.000 -0.364 -16.473 0.558 -94.334 -BDC 12-> 14 0.000 -0.125 -0.156 -0.090 -4.566 -BDC 13-> 9 0.000 -0.003 0.027 -0.032 0.000 -BDC 13-> 10 0.000 -0.007 -0.867 0.820 0.000 -BDC 13-> 11 0.000 -0.102 -0.240 -0.014 -2.897 -BDC 13-> 12 0.000 -0.039 -16.720 1.926 -120.327 -BDC 13-> 13 0.000 0.710 12.755 -1.666 405.284 -BDC 13-> 14 0.000 0.631 -10.220 -0.025 -118.645 -BDC 14-> 9 0.000 -0.001 0.060 -0.060 0.000 -BDC 14-> 10 0.000 -0.001 -0.940 0.922 0.000 -BDC 14-> 11 0.000 -0.007 -0.043 -0.001 0.000 -BDC 14-> 12 0.000 -0.136 -2.556 2.045 -4.165 -BDC 14-> 13 0.000 0.421 -7.827 -0.090 -126.170 -BDC 14-> 14 0.000 1.849 13.093 -4.773 353.111 -5 -TDC 9-> 9 0.000 1.770 -52.208 -25.549 557.931 -TDC 9-> 10 0.000 0.603 -3.930 -1.420 -155.567 -TDC 9-> 11 0.000 -1.161 0.130 -0.284 -103.381 -TDC 9-> 12 0.000 -0.027 -0.502 0.446 0.000 -TDC 9-> 13 0.000 -0.004 -0.052 0.049 0.000 -TDC 9-> 14 0.000 -0.001 0.020 -0.021 0.000 -TDC 10-> 9 0.000 0.603 -3.930 -1.420 -166.811 -TDC 10-> 10 0.000 1.299 54.670 -78.268 605.291 -TDC 10-> 11 0.000 -0.649 -15.662 -0.090 -138.462 -TDC 10-> 12 0.000 -0.152 13.860 -13.974 -2.977 -TDC 10-> 13 0.000 -0.009 0.002 -0.015 0.000 -TDC 10-> 14 0.000 -0.002 -0.022 0.018 0.000 -TDC 11-> 9 0.000 -1.161 0.130 -0.284 -102.351 -TDC 11-> 10 0.000 -0.649 -15.662 -0.090 -158.801 -TDC 11-> 11 0.000 2.122 -47.547 -13.136 894.469 -TDC 11-> 12 0.000 -0.676 -2.975 -0.891 -144.451 -TDC 11-> 13 0.000 -0.131 -0.061 -0.050 -2.674 -TDC 11-> 14 0.000 -0.012 -0.029 -0.001 0.000 -TDC 12-> 9 0.000 -0.027 -0.502 0.446 0.000 -TDC 12-> 10 0.000 -0.152 13.860 -13.974 -3.033 -TDC 12-> 11 0.000 -0.676 -2.975 -0.891 -148.480 -TDC 12-> 12 0.000 1.612 -111.944 -70.009 889.529 -TDC 12-> 13 0.000 -0.408 -16.846 0.474 -144.926 -TDC 12-> 14 0.000 -0.278 -0.290 -0.053 -20.240 -TDC 13-> 9 0.000 -0.004 -0.052 0.049 0.000 -TDC 13-> 10 0.000 -0.009 0.002 -0.015 0.000 -TDC 13-> 11 0.000 -0.131 -0.061 -0.050 -2.741 -TDC 13-> 12 0.000 -0.408 -16.846 0.474 -155.165 -TDC 13-> 13 0.000 0.711 -6.241 -5.588 880.033 -TDC 13-> 14 0.000 0.019 -9.135 0.099 -169.987 -TDC 14-> 9 0.000 -0.001 0.020 -0.021 0.000 -TDC 14-> 10 0.000 -0.002 -0.022 0.018 0.000 -TDC 14-> 11 0.000 -0.012 -0.029 -0.001 0.000 -TDC 14-> 12 0.000 -0.278 -0.290 -0.053 -19.301 -TDC 14-> 13 0.000 0.019 -9.135 0.099 -175.357 -TDC 14-> 14 0.000 3.177 -1.240 -4.474 782.132 -SDC 9-> 9 0.000 1.009 -72.728 -17.725 232.464 -SDC 9-> 10 0.000 -0.327 -1.021 0.519 -18.647 -SDC 9-> 11 0.000 -0.419 0.427 -0.383 -55.246 -SDC 9-> 12 0.000 -0.007 -0.350 0.345 0.000 -SDC 9-> 13 0.000 -0.002 -0.021 0.021 0.000 -SDC 9-> 14 0.000 0.000 0.009 -0.009 0.000 -SDC 10-> 9 0.000 -0.205 -1.266 1.431 -66.695 -SDC 10-> 10 0.000 1.127 38.224 -73.373 273.462 -SDC 10-> 11 0.000 -0.226 -0.185 0.064 -15.482 -SDC 10-> 12 0.000 -0.026 14.466 -14.292 0.000 -SDC 10-> 13 0.000 -0.002 0.042 -0.041 0.000 -SDC 10-> 14 0.000 -0.001 -0.030 0.030 0.000 -SDC 11-> 9 0.000 -0.801 0.165 -0.104 -85.548 -SDC 11-> 10 0.000 -0.580 1.789 -1.544 -44.686 -SDC 11-> 11 0.000 0.980 -64.849 -10.629 507.499 -SDC 11-> 12 0.000 -0.145 0.746 -0.892 -39.821 -SDC 11-> 13 0.000 -0.039 -0.071 0.063 0.000 -SDC 11-> 14 0.000 -0.004 0.011 -0.014 0.000 -SDC 12-> 9 0.000 -0.010 -0.613 0.607 0.000 -SDC 12-> 10 0.000 -0.062 14.924 -14.710 0.000 -SDC 12-> 11 0.000 -0.494 0.962 -0.690 -46.967 -SDC 12-> 12 0.000 1.186 -127.852 -66.825 515.842 -SDC 12-> 13 0.000 -0.203 -0.068 -0.049 -47.323 -SDC 12-> 14 0.000 -0.149 -0.114 0.062 -15.195 -SDC 13-> 9 0.000 -0.002 -0.052 0.056 0.000 -SDC 13-> 10 0.000 -0.003 0.807 -0.782 0.000 -SDC 13-> 11 0.000 -0.039 0.165 -0.051 0.000 -SDC 13-> 12 0.000 -0.442 -0.339 -1.024 -36.248 -SDC 13-> 13 0.000 0.342 -18.793 -3.905 474.423 -SDC 13-> 14 0.000 -0.234 1.145 -0.012 -53.573 -SDC 14-> 9 0.000 0.000 -0.026 0.026 0.000 -SDC 14-> 10 0.000 -0.001 0.951 -0.937 0.000 -SDC 14-> 11 0.000 -0.005 0.038 -0.023 0.000 -SDC 14-> 12 0.000 -0.145 2.203 -2.023 -15.232 -SDC 14-> 13 0.000 -0.469 -1.224 0.068 -52.293 -SDC 14-> 14 0.000 1.796 -14.709 0.001 433.567 -BDC 9-> 9 0.000 0.761 20.520 -7.824 325.467 -BDC 9-> 10 0.000 0.930 -2.909 -1.938 -136.920 -BDC 9-> 11 0.000 -0.742 -0.297 0.099 -48.135 -BDC 9-> 12 0.000 -0.020 -0.152 0.101 0.000 -BDC 9-> 13 0.000 -0.003 -0.030 0.028 0.000 -BDC 9-> 14 0.000 -0.001 0.011 -0.012 0.000 -BDC 10-> 9 0.000 0.809 -2.664 -2.850 -100.115 -BDC 10-> 10 0.000 0.172 16.446 -4.895 331.829 -BDC 10-> 11 0.000 -0.423 -15.477 -0.154 -122.979 -BDC 10-> 12 0.000 -0.126 -0.606 0.318 -2.977 -BDC 10-> 13 0.000 -0.007 -0.040 0.026 0.000 -BDC 10-> 14 0.000 -0.001 0.009 -0.012 0.000 -BDC 11-> 9 0.000 -0.360 -0.036 -0.180 -16.802 -BDC 11-> 10 0.000 -0.069 -17.451 1.454 -114.115 -BDC 11-> 11 0.000 1.142 17.302 -2.507 386.970 -BDC 11-> 12 0.000 -0.531 -3.721 0.001 -104.629 -BDC 11-> 13 0.000 -0.092 0.010 -0.112 -2.674 -BDC 11-> 14 0.000 -0.008 -0.040 0.014 0.000 -BDC 12-> 9 0.000 -0.017 0.111 -0.161 0.000 -BDC 12-> 10 0.000 -0.090 -1.064 0.736 -3.033 -BDC 12-> 11 0.000 -0.183 -3.937 -0.202 -101.513 -BDC 12-> 12 0.000 0.426 15.908 -3.184 373.687 -BDC 12-> 13 0.000 -0.206 -16.778 0.523 -97.603 -BDC 12-> 14 0.000 -0.129 -0.176 -0.115 -5.045 -BDC 13-> 9 0.000 -0.002 0.001 -0.007 0.000 -BDC 13-> 10 0.000 -0.006 -0.805 0.767 0.000 -BDC 13-> 11 0.000 -0.092 -0.226 0.001 -2.741 -BDC 13-> 12 0.000 0.033 -16.507 1.498 -118.918 -BDC 13-> 13 0.000 0.368 12.552 -1.683 405.610 -BDC 13-> 14 0.000 0.254 -10.280 0.110 -116.414 -BDC 14-> 9 0.000 -0.001 0.046 -0.047 0.000 -BDC 14-> 10 0.000 -0.001 -0.972 0.955 0.000 -BDC 14-> 11 0.000 -0.007 -0.066 0.023 0.000 -BDC 14-> 12 0.000 -0.132 -2.493 1.970 -4.069 -BDC 14-> 13 0.000 0.489 -7.910 0.031 -123.063 -BDC 14-> 14 0.000 1.381 13.470 -4.475 348.566 Index: src/mm_pbsa/Examples/07_MMPBSA_Hyb/05_HYB_SOLV_ENE/SNAP_lig_rec.all.out.save =================================================================== --- src/mm_pbsa/Examples/07_MMPBSA_Hyb/05_HYB_SOLV_ENE/SNAP_lig_rec.all.out.save (original copy) +++ src/mm_pbsa/Examples/07_MMPBSA_Hyb/05_HYB_SOLV_ENE/SNAP_lig_rec.all.out.save (working copy) @@ -1,5 +1,9 @@ -PB +PBHyb MS +PB_SURFTEN 0.069 +PB_SURFOFF 0.00 +GB_SURFTEN 0.005 +GB_SURFOFF 0.86 1 EDISPER = -23.557 ELRAELE = -218.354072648545 @@ -21,17 +25,3 @@ corrected reaction field energy: -172.534223 surface area = 461.150 ECAVITY = 461.150 -4 -EDISPER = -31.425 -ELRAELE = -237.342440862802 -EPB = 1.09926036404458 -corrected reaction field energy: -236.243180 -surface area = 472.591 -ECAVITY = 472.591 -5 -EDISPER = -30.372 -ELRAELE = -209.987582391147 -EPB = 3.9652550717665 -corrected reaction field energy: -206.022327 -surface area = 470.600 -ECAVITY = 470.600 Index: src/mm_pbsa/Examples/07_MMPBSA_Hyb/05_HYB_SOLV_ENE/restrt.save =================================================================== --- src/mm_pbsa/Examples/07_MMPBSA_Hyb/05_HYB_SOLV_ENE/restrt.save (original copy) +++ src/mm_pbsa/Examples/07_MMPBSA_Hyb/05_HYB_SOLV_ENE/restrt.save (working copy) @@ -1,4652 +1,4652 @@ FRG 9299 - 0.1330000 2.2400000 -7.7890000 -0.1760000 2.6900000 -6.8480000 - 0.2170000 3.0540000 -8.9200000 0.1640000 4.1400000 -8.9050000 - 0.4920000 2.5350000 -10.1700000 0.5070000 3.0980000 -11.0990000 - 0.6800000 1.1420000 -10.2570000 0.9420000 0.6470000 -11.1890000 - 0.6360000 0.3410000 -9.1220000 0.8250000 -0.7270000 -9.1930000 - 0.3240000 0.9110000 -7.9290000 0.2180000 0.0880000 -6.7110000 - 0.1580000 -0.4810000 -5.6570000 0.0560000 -1.1590000 -4.4080000 - -0.8920000 -0.7430000 -3.3970000 -1.5930000 0.0520000 -3.6400000 - -0.8020000 -1.2980000 -2.1160000 -1.5320000 -1.0080000 -1.3650000 - 0.8830000 -2.2200000 -4.1040000 1.5850000 -2.6140000 -4.8340000 - 0.9760000 -2.7680000 -2.8250000 1.5970000 -3.6240000 -2.5720000 - 0.0830000 -2.3430000 -1.8530000 0.1650000 -3.0200000 -0.5300000 - 1.2300000 -3.1360000 -0.3210000 -0.1880000 -4.0490000 -0.6300000 - -0.5270000 -2.4200000 0.7230000 -1.5940000 -2.5510000 0.5220000 - -0.3930000 -3.2860000 1.9600000 0.6580000 -3.6020000 2.4320000 - -1.6000000 -3.5680000 2.4460000 -1.7950000 -4.6100000 3.4080000 - -2.8570000 -4.8390000 3.5240000 -1.3240000 -5.5500000 3.1070000 - -1.5060000 -4.2460000 4.3960000 -0.3270000 -0.9030000 0.9390000 - 0.6010000 -0.5270000 0.8120000 -1.1490000 -0.0570000 1.5650000 - -2.2870000 -0.3130000 1.9440000 -0.5200000 1.2950000 1.7540000 - -1.3100000 2.0490000 1.7470000 0.1730000 1.4310000 0.9220000 - 0.1360000 1.3770000 3.0760000 0.7600000 0.5090000 3.2970000 - -0.7210000 1.6460000 4.3230000 -1.3910000 0.7820000 4.3290000 - -1.3380000 2.5250000 4.1160000 0.0800000 1.8510000 5.5640000 - -0.1290000 1.0170000 6.7110000 0.8670000 0.5980000 7.4880000 - 0.6630000 0.1050000 8.3470000 1.8470000 0.7610000 7.3010000 - -1.3320000 0.6130000 7.0450000 -1.4150000 -0.0090000 7.8380000 - -2.2020000 0.8210000 6.5720000 1.0900000 2.8850000 5.5610000 - 0.5770000 3.8320000 5.7500000 1.8200000 2.7640000 6.3660000 - 1.8860000 2.8930000 4.1970000 2.3330000 3.8890000 4.1870000 - 2.6720000 2.1370000 4.1260000 1.0000000 2.7010000 2.9750000 - 0.2680000 3.5100000 2.9520000 1.5960000 2.7400000 2.0600000 - -18.0270000 21.5690000 -4.6060000 -7.3980000 13.3220000 17.8860000 - -7.5370000 13.2740000 18.8320000 -8.2390000 13.6180000 17.5360000 - -24.5740000 -11.7760000 9.6770000 -25.4890000 -12.0330000 9.5560000 - -24.5600000 -10.8390000 9.4800000 -9.4320000 11.3520000 2.5150000 - -9.6040000 12.1940000 2.9360000 -9.5220000 11.5290000 1.5790000 - 24.6610000 3.5620000 4.5570000 24.4050000 4.0850000 3.7960000 - 24.4590000 2.6600000 4.3080000 12.0480000 12.2290000 16.6820000 - 11.4810000 12.1570000 15.9130000 11.4930000 12.6300000 17.3510000 - -6.2550000 -26.2650000 -5.3380000 -7.2060000 -26.3770000 -5.3160000 - -5.9580000 -26.8750000 -6.0130000 0.7700000 -24.4440000 2.3160000 - -0.1430000 -24.6110000 2.0810000 0.7380000 -23.6490000 2.8480000 - -12.8370000 -23.1000000 -6.5200000 -12.1060000 -22.5610000 -6.2180000 - -13.4960000 -23.0180000 -5.8290000 -13.6510000 22.5860000 9.8230000 - -13.2480000 21.7930000 10.1760000 -12.9130000 23.1530000 9.6040000 - 10.3750000 7.1310000 14.7080000 11.0910000 6.6570000 15.1320000 - 10.7170000 8.0160000 14.5820000 -26.5950000 -8.0960000 0.9180000 - -26.8650000 -7.8350000 0.0380000 -26.2660000 -7.2900000 1.3170000 - 19.1690000 1.7340000 -4.1200000 19.9200000 1.5490000 -3.5570000 - 19.5280000 2.2580000 -4.8360000 7.4130000 23.1710000 14.0840000 - 7.9430000 22.5730000 14.6120000 6.7840000 23.5430000 14.7020000 - 0.9130000 -20.6010000 -12.0980000 1.3520000 -20.4870000 -12.9420000 - 0.3700000 -19.8190000 -12.0030000 22.6760000 6.4650000 -7.7680000 - 23.2860000 6.5670000 -8.4980000 23.0440000 5.7510000 -7.2460000 - 14.9340000 -9.9970000 7.9660000 13.9970000 -10.1500000 7.8450000 - 14.9940000 -9.5260000 8.7970000 -2.0990000 12.4500000 -16.2500000 - -2.0250000 11.9530000 -15.4360000 -1.8670000 13.3460000 -16.0060000 - -9.6700000 -1.0770000 1.6030000 -9.0500000 -1.0460000 2.3330000 - -10.2610000 -0.3400000 1.7590000 18.8910000 5.4410000 10.6100000 - 18.1940000 6.0970000 10.6210000 18.7400000 4.9440000 9.8060000 - -12.4520000 -9.4360000 3.6250000 -13.1490000 -10.0670000 3.4460000 - -11.8670000 -9.8910000 4.2310000 -8.9570000 5.2010000 14.3850000 - -8.9040000 5.8390000 15.0960000 -9.4950000 4.4930000 14.7380000 - -10.9210000 3.1300000 -0.1270000 -10.8530000 3.1060000 -1.0820000 - -11.5060000 3.8660000 0.0520000 -19.9500000 -13.0060000 10.9870000 - -19.4100000 -13.4040000 11.6700000 -20.3790000 -13.7460000 10.5580000 - 10.8480000 12.9620000 -6.8910000 10.3360000 13.7120000 -7.1920000 - 11.7540000 13.1920000 -7.1000000 14.2270000 -20.6690000 15.2350000 - 14.1250000 -19.9790000 14.5800000 13.6870000 -21.3900000 14.9100000 - -13.3610000 13.9360000 -16.2080000 -12.8030000 14.6580000 -15.9180000 - -12.8990000 13.1480000 -15.9210000 2.6380000 -15.3150000 -24.2690000 - 2.3560000 -14.5590000 -23.7530000 3.4700000 -15.5770000 -23.8760000 - -2.3510000 -2.4820000 17.2680000 -1.4180000 -2.2810000 17.3520000 - -2.7520000 -2.0800000 18.0390000 -18.0300000 22.3680000 -7.6800000 - -17.9770000 22.3020000 -6.7260000 -18.9100000 22.0590000 -7.8930000 - -7.1860000 -21.3760000 -16.1670000 -6.3790000 -21.1660000 -15.6960000 - -7.0990000 -20.9240000 -17.0050000 -11.1140000 -24.4050000 -8.7010000 - -11.7710000 -24.5760000 -9.3760000 -11.6230000 -24.1760000 -7.9240000 - 24.7460000 -6.1140000 7.6210000 25.3550000 -6.2380000 6.8930000 - 24.8370000 -6.9080000 8.1480000 6.0280000 6.0140000 4.7510000 - 5.8960000 5.1650000 4.3270000 6.8580000 5.9190000 5.2190000 - 6.3100000 -4.0710000 -11.5730000 6.7540000 -4.6330000 -10.9370000 - 6.7120000 -3.2110000 -11.4530000 2.6290000 -13.9990000 6.0960000 - 3.5560000 -13.8180000 6.2510000 2.6220000 -14.5590000 5.3200000 - -10.1230000 1.5440000 -17.2580000 -10.2560000 2.4600000 -17.4980000 - -10.4080000 1.4910000 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