------------------------------------------------------- Amber 18 PMEMD 2018 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 18 | Run on 06/28/2018 at 13:44:10 | Executable path: pmemd.cuda | Working directory: /home/cruzeiro/amber_web/tutorials/advanced/tutorial33/files | Hostname: Unknown [-O]verwriting output File Assignments: | MDIN: equi.implicit.mdin | MDOUT: mp8_is.equi.mdout | INPCRD: mp8_is.heat.rst7 | PARM: mp8_is.prmtop | RESTRT: mp8_is.equi.rst7 | REFC: mp8_is.heat.rst7 | MDVEL: mdvel | MDEN: mden | MDCRD: mp8_is.equi.nc | MDINFO: mp8_is.equi.mdinfo | MDFRC: mdfrc Here is the input file: Equilibration Stage in Implicit Solvent &cntrl ntt=3, ! Temperature scaling (=3, Langevin dynamics) gamma_ln=10.0, ! Collision frequency of the Langevin dynamics in ps-1 ntc=2, ! SHAKE constraints (=2, hydrogen bond lengths constrained ntf=2, ! Force evaluation (=2, hydrogen bond interactions omitted ntb=0, ! Boundaries (=0, non-periodic) cut=1000.0, ! Cutoff dt=0.002, ! The time step in picoseconds nstlim=5000000, ! Number of MD steps to be performed ig=-1, ! Random seed (=-1, get a number from current date and tim ntwr=10000, ! Restart file written every ntwr steps ntwx=10000, ! Trajectory file written every ntwx steps ntpr=10000, ! The mdout and mdinfo files written every ntpr steps ioutfm=1, ! Trajectory file format (=1, Binary NetCDF) igb=2, ! GB model saltcon=0.1, ! Salt concentration irest=1, ! Flag to restart the simulation ntx=5, ! Initial condition (=5, coord. and veloc. read from the i ntr=1, ! Turn on positional restraints restraintmask='@CA,C,O,N|(:HEH,PRN)@FE,NA,NB,NC,ND,C3D,C2A,C3B,C2C,CA,CB', restraint_wt=0.1, ! 0.1 kcal/mol.A**2 restraint force constant / Note: ig = -1. Setting random seed to 551109 based on wallclock time in microseconds. | irandom = 1, using AMBER's internal random number generator (default). |--------------------- INFORMATION ---------------------- | GPU (CUDA) Version of PMEMD in use: NVIDIA GPU IN USE. | Version 18.0.0 | | 03/25/2018 | | Implementation by: | Ross C. Walker (SDSC) | Scott Le Grand (nVIDIA) | | Version 18 performance extensions by: | David Cerutti (Rutgers) | | Precision model in use: | [SPFP] - Single Precision Forces, 64-bit Fixed Point | Accumulation. (Default) | |-------------------------------------------------------- |----------------- CITATION INFORMATION ----------------- | | When publishing work that utilized the CUDA version | of AMBER, please cite the following in addition to | the regular AMBER citations: | | - Andreas W. Goetz; Mark J. Williamson; Dong Xu; | Duncan Poole; Scott Le Grand; Ross C. Walker | "Routine microsecond molecular dynamics simulations | with AMBER - Part I: Generalized Born", J. Chem. | Theory Comput., 2012, 8 (5), pp1542-1555. | | - Scott Le Grand; Andreas W. Goetz; Ross C. Walker | "SPFP: Speed without compromise - a mixed precision | model for GPU accelerated molecular dynamics | simulations.", Comp. Phys. Comm., 2013, 184 | pp374-380, DOI: 10.1016/j.cpc.2012.09.022 | |-------------------------------------------------------- |------------------- GPU DEVICE INFO -------------------- | | CUDA_VISIBLE_DEVICES: not set | CUDA Capable Devices Detected: 3 | CUDA Device ID in use: 1 | CUDA Device Name: GeForce GTX 1080 Ti | CUDA Device Global Mem Size: 11172 MB | CUDA Device Num Multiprocessors: 28 | CUDA Device Core Freq: 1.58 GHz | |-------------------------------------------------------- | Conditional Compilation Defines Used: | PUBFFT | BINTRAJ | CUDA | EMIL | New format PARM file being parsed. | Version = 1.000 Date = 06/19/18 Time = 19:53:04 | Note: 1-4 EEL scale factors are being read from the topology file. | Note: 1-4 VDW scale factors are being read from the topology file. | INFO: Reading atomic numbers from topology file. | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- NATOM = 237 NTYPES = 13 NBONH = 115 MBONA = 133 NTHETH = 247 MTHETA = 206 NPHIH = 450 MPHIA = 440 NHPARM = 0 NPARM = 0 NNB = 1352 NRES = 16 NBONA = 133 NTHETA = 206 NPHIA = 440 NUMBND = 35 NUMANG = 83 NPTRA = 37 NATYP = 23 NPHB = 0 IFBOX = 0 NMXRS = 87 IFCAP = 0 NEXTRA = 0 NCOPY = 0 Implicit solvent radii are H(N)-modified Bondi radii (mbondi2) -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- default_name General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 5, irest = 1, ntrx = 1 Nature and format of output: ntxo = 2, ntpr = 10000, ntrx = 1, ntwr = 10000 iwrap = 0, ntwx = 10000, ntwv = 0, ntwe = 0 ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 0, igb = 2, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut =1000.00000, intdiel = 1.00000 saltcon = 0.10000, offset = 0.09000, gbalpha= 0.80000 gbbeta = 0.00000, gbgamma = 2.90912, surften = 0.00500 rdt = 0.00000, rgbmax = 25.00000 extdiel = 78.50000 alpb = 0 Frozen or restrained atoms: ibelly = 0, ntr = 1 restraint_wt = 0.10000 Molecular dynamics: nstlim = 5000000, nscm = 0, nrespa = 1 t = 0.00000, dt = 0.00200, vlimit = -1.00000 Langevin dynamics temperature regulation: ig = 551109 temp0 = 300.00000, tempi = 0.00000, gamma_ln= 10.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00001 | Intermolecular bonds treatment: | no_intermolecular_bonds = 1 | Energy averages sample interval: | ene_avg_sampling = 10000 LOADING THE CONSTRAINED ATOMS AS GROUPS 5. REFERENCE ATOM COORDINATES default_name Mask @CA,C,O,N|(:HEH,PRN)@FE,NA,NB,NC,ND,C3D,C2A,C3B,C2C,CA,CB; matches 127 atoms -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- default_name begin time read from input coords = 3000.000 ps Number of triangulated 3-point waters found: 0 | Dynamic Memory, Types Used: | Reals 8741 | Integers 24753 | GPU memory information (estimate): | KB of GPU memory in use: 0 | KB of CPU memory in use: 0 -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- NSTEP = 10000 TIME(PS) = 3020.000 TEMP(K) = 295.97 PRESS = 0.0 Etot = 5.4410 EKtot = 175.2712 EPtot = -169.8302 BOND = 44.9854 ANGLE = 146.2662 DIHED = 109.9558 1-4 NB = 34.9493 1-4 EEL = 577.5035 VDWAALS = -57.9964 EELEC = -670.2745 EGB = -367.1424 RESTRAINT = 11.9229 EAMBER (non-restraint) = -181.7531 ------------------------------------------------------------------------------ NSTEP = 20000 TIME(PS) = 3040.000 TEMP(K) = 289.47 PRESS = 0.0 Etot = -4.4813 EKtot = 171.4173 EPtot = -175.8985 BOND = 48.5467 ANGLE = 145.9020 DIHED = 104.1208 1-4 NB = 35.0698 1-4 EEL = 567.0622 VDWAALS = -57.8355 EELEC = -666.5683 EGB = -362.8603 RESTRAINT = 10.6640 EAMBER (non-restraint) = -186.5625 ------------------------------------------------------------------------------ NSTEP = 30000 TIME(PS) = 3060.000 TEMP(K) = 284.02 PRESS = 0.0 Etot = -14.0068 EKtot = 168.1913 EPtot = -182.1981 BOND = 48.4185 ANGLE = 147.3085 DIHED = 102.7812 1-4 NB = 31.9344 1-4 EEL = 561.6640 VDWAALS = -60.3400 EELEC = -673.7283 EGB = -347.3961 RESTRAINT = 7.1597 EAMBER (non-restraint) = -189.3578 ------------------------------------------------------------------------------ NSTEP = 40000 TIME(PS) = 3080.000 TEMP(K) = 285.82 PRESS = 0.0 Etot = -9.0995 EKtot = 169.2569 EPtot = -178.3564 BOND = 45.3893 ANGLE = 155.9150 DIHED = 105.2102 1-4 NB = 36.2932 1-4 EEL = 563.1254 VDWAALS = -62.2869 EELEC = -663.6552 EGB = -365.1938 RESTRAINT = 6.8464 EAMBER (non-restraint) = -185.2028 ------------------------------------------------------------------------------ NSTEP = 50000 TIME(PS) = 3100.000 TEMP(K) = 287.84 PRESS = 0.0 Etot = 6.5513 EKtot = 170.4524 EPtot = -163.9011 BOND = 61.8043 ANGLE = 147.5353 DIHED = 104.8823 1-4 NB = 32.7171 1-4 EEL = 574.8287 VDWAALS = -61.2793 EELEC = -676.0996 EGB = -358.4922 RESTRAINT = 10.2024 EAMBER (non-restraint) = -174.1035 ------------------------------------------------------------------------------ NSTEP = 60000 TIME(PS) = 3120.000 TEMP(K) = 309.78 PRESS = 0.0 Etot = 26.5365 EKtot = 183.4442 EPtot = -156.9077 BOND = 53.1527 ANGLE = 154.4118 DIHED = 106.6851 1-4 NB = 34.0567 1-4 EEL = 566.2598 VDWAALS = -57.7473 EELEC = -659.7905 EGB = -364.4476 RESTRAINT = 10.5116 EAMBER (non-restraint) = -167.4194 ------------------------------------------------------------------------------ NSTEP = 70000 TIME(PS) = 3140.000 TEMP(K) = 277.75 PRESS = 0.0 Etot = -17.8652 EKtot = 164.4766 EPtot = -182.3419 BOND = 49.8465 ANGLE = 150.4094 DIHED = 104.4573 1-4 NB = 30.9802 1-4 EEL = 569.9637 VDWAALS = -62.0782 EELEC = -681.1941 EGB = -351.3357 RESTRAINT = 6.6089 EAMBER (non-restraint) = -188.9508 ------------------------------------------------------------------------------ NSTEP = 80000 TIME(PS) = 3160.000 TEMP(K) = 278.59 PRESS = 0.0 Etot = 0.5318 EKtot = 164.9770 EPtot = -164.4452 BOND = 51.2096 ANGLE = 155.9861 DIHED = 105.5985 1-4 NB = 32.9509 1-4 EEL = 569.8272 VDWAALS = -60.5936 EELEC = -677.0974 EGB = -353.8837 RESTRAINT = 11.5572 EAMBER (non-restraint) = -176.0024 ------------------------------------------------------------------------------ NSTEP = 90000 TIME(PS) = 3180.000 TEMP(K) = 314.65 PRESS = 0.0 Etot = 22.5079 EKtot = 186.3306 EPtot = -163.8227 BOND = 41.0008 ANGLE = 156.4971 DIHED = 118.3132 1-4 NB = 33.6095 1-4 EEL = 568.7336 VDWAALS = -59.6931 EELEC = -674.0767 EGB = -355.9262 RESTRAINT = 7.7191 EAMBER (non-restraint) = -171.5418 ------------------------------------------------------------------------------ NSTEP = 100000 TIME(PS) = 3200.000 TEMP(K) = 299.82 PRESS = 0.0 Etot = 6.2568 EKtot = 177.5490 EPtot = -171.2922 BOND = 49.5656 ANGLE = 143.2061 DIHED = 120.1463 1-4 NB = 31.1895 1-4 EEL = 568.7250 VDWAALS = -56.0575 EELEC = -682.2545 EGB = -353.9197 RESTRAINT = 8.1070 EAMBER (non-restraint) = -179.3993 ------------------------------------------------------------------------------ NSTEP = 110000 TIME(PS) = 3220.000 TEMP(K) = 283.48 PRESS = 0.0 Etot = -9.5484 EKtot = 167.8719 EPtot = -177.4203 BOND = 43.1165 ANGLE = 146.7389 DIHED = 111.7972 1-4 NB = 36.5311 1-4 EEL = 578.4556 VDWAALS = -59.2596 EELEC = -690.0448 EGB = -355.1896 RESTRAINT = 10.4345 EAMBER (non-restraint) = -187.8548 ------------------------------------------------------------------------------ NSTEP = 120000 TIME(PS) = 3240.000 TEMP(K) = 286.95 PRESS = 0.0 Etot = -2.1802 EKtot = 169.9285 EPtot = -172.1088 BOND = 34.9439 ANGLE = 147.5761 DIHED = 125.1056 1-4 NB = 36.8365 1-4 EEL = 567.8727 VDWAALS = -59.4107 EELEC = -673.8165 EGB = -364.5957 RESTRAINT = 13.3795 EAMBER (non-restraint) = -185.4883 ------------------------------------------------------------------------------ NSTEP = 130000 TIME(PS) = 3260.000 TEMP(K) = 279.19 PRESS = 0.0 Etot = -2.5340 EKtot = 165.3324 EPtot = -167.8664 BOND = 53.5272 ANGLE = 148.4114 DIHED = 107.5909 1-4 NB = 34.7427 1-4 EEL = 564.6885 VDWAALS = -60.5957 EELEC = -676.8112 EGB = -352.4174 RESTRAINT = 12.9972 EAMBER (non-restraint) = -180.8636 ------------------------------------------------------------------------------ NSTEP = 140000 TIME(PS) = 3280.000 TEMP(K) = 279.10 PRESS = 0.0 Etot = -12.7348 EKtot = 165.2792 EPtot = -178.0140 BOND = 50.8107 ANGLE = 150.2144 DIHED = 108.5183 1-4 NB = 32.6055 1-4 EEL = 567.9812 VDWAALS = -60.8411 EELEC = -669.2991 EGB = -365.4530 RESTRAINT = 7.4491 EAMBER (non-restraint) = -185.4631 ------------------------------------------------------------------------------ NSTEP = 150000 TIME(PS) = 3300.000 TEMP(K) = 286.68 PRESS = 0.0 Etot = -17.7229 EKtot = 169.7679 EPtot = -187.4909 BOND = 51.2518 ANGLE = 139.5352 DIHED = 108.3765 1-4 NB = 30.9616 1-4 EEL = 559.9106 VDWAALS = -62.8052 EELEC = -656.5006 EGB = -368.7170 RESTRAINT = 10.4962 EAMBER (non-restraint) = -197.9871 ------------------------------------------------------------------------------ NSTEP = 160000 TIME(PS) = 3320.000 TEMP(K) = 300.00 PRESS = 0.0 Etot = 6.6279 EKtot = 177.6529 EPtot = -171.0250 BOND = 47.5742 ANGLE = 157.3107 DIHED = 107.6702 1-4 NB = 37.0208 1-4 EEL = 566.0628 VDWAALS = -60.1699 EELEC = -672.5635 EGB = -362.9029 RESTRAINT = 8.9725 EAMBER (non-restraint) = -179.9975 ------------------------------------------------------------------------------ NSTEP = 170000 TIME(PS) = 3340.000 TEMP(K) = 285.11 PRESS = 0.0 Etot = 0.3313 EKtot = 168.8392 EPtot = -168.5079 BOND = 48.7656 ANGLE = 155.9363 DIHED = 106.1946 1-4 NB = 37.5868 1-4 EEL = 560.1064 VDWAALS = -62.6335 EELEC = -664.0100 EGB = -359.9579 RESTRAINT = 9.5038 EAMBER (non-restraint) = -178.0117 ------------------------------------------------------------------------------ NSTEP = 180000 TIME(PS) = 3360.000 TEMP(K) = 281.56 PRESS = 0.0 Etot = -16.1094 EKtot = 166.7329 EPtot = -182.8423 BOND = 41.2005 ANGLE = 147.8759 DIHED = 112.2428 1-4 NB = 32.3589 1-4 EEL = 571.2463 VDWAALS = -58.9378 EELEC = -687.5102 EGB = -350.2376 RESTRAINT = 8.9188 EAMBER (non-restraint) = -191.7611 ------------------------------------------------------------------------------ NSTEP = 190000 TIME(PS) = 3380.000 TEMP(K) = 327.98 PRESS = 0.0 Etot = 27.0140 EKtot = 194.2266 EPtot = -167.2126 BOND = 42.9838 ANGLE = 160.2491 DIHED = 105.9459 1-4 NB = 37.3409 1-4 EEL = 562.3160 VDWAALS = -53.5682 EELEC = -676.9208 EGB = -354.5522 RESTRAINT = 8.9929 EAMBER (non-restraint) = -176.2055 ------------------------------------------------------------------------------ NSTEP = 200000 TIME(PS) = 3400.000 TEMP(K) = 325.83 PRESS = 0.0 Etot = 23.2962 EKtot = 192.9512 EPtot = -169.6551 BOND = 52.9936 ANGLE = 149.4370 DIHED = 108.4182 1-4 NB = 28.8590 1-4 EEL = 558.4545 VDWAALS = -59.2292 EELEC = -656.7053 EGB = -363.5077 RESTRAINT = 11.6249 EAMBER (non-restraint) = -181.2800 ------------------------------------------------------------------------------ NSTEP = 210000 TIME(PS) = 3420.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = 20.6216 EKtot = 178.0437 EPtot = -157.4221 BOND = 55.0226 ANGLE = 169.4984 DIHED = 99.5283 1-4 NB = 31.9596 1-4 EEL = 565.3526 VDWAALS = -61.0648 EELEC = -659.7222 EGB = -367.3247 RESTRAINT = 9.3280 EAMBER (non-restraint) = -166.7502 ------------------------------------------------------------------------------ NSTEP = 220000 TIME(PS) = 3440.000 TEMP(K) = 291.97 PRESS = 0.0 Etot = 15.0475 EKtot = 172.9007 EPtot = -157.8532 BOND = 54.9525 ANGLE = 167.2575 DIHED = 107.7855 1-4 NB = 32.3971 1-4 EEL = 551.8208 VDWAALS = -59.6901 EELEC = -653.1834 EGB = -367.7935 RESTRAINT = 8.6004 EAMBER (non-restraint) = -166.4537 ------------------------------------------------------------------------------ NSTEP = 230000 TIME(PS) = 3460.000 TEMP(K) = 289.31 PRESS = 0.0 Etot = -1.5831 EKtot = 171.3225 EPtot = -172.9056 BOND = 47.0161 ANGLE = 151.5466 DIHED = 110.9703 1-4 NB = 33.0470 1-4 EEL = 572.1400 VDWAALS = -62.1067 EELEC = -661.4504 EGB = -372.8197 RESTRAINT = 8.7512 EAMBER (non-restraint) = -181.6567 ------------------------------------------------------------------------------ NSTEP = 240000 TIME(PS) = 3480.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -0.9926 EKtot = 179.1310 EPtot = -180.1235 BOND = 42.5803 ANGLE = 154.6654 DIHED = 109.2451 1-4 NB = 31.6307 1-4 EEL = 570.2308 VDWAALS = -64.3594 EELEC = -666.7066 EGB = -366.9218 RESTRAINT = 9.5118 EAMBER (non-restraint) = -189.6354 ------------------------------------------------------------------------------ NSTEP = 250000 TIME(PS) = 3500.000 TEMP(K) = 275.91 PRESS = 0.0 Etot = -3.4157 EKtot = 163.3887 EPtot = -166.8044 BOND = 53.7314 ANGLE = 156.9936 DIHED = 110.2765 1-4 NB = 31.0558 1-4 EEL = 564.1846 VDWAALS = -61.3599 EELEC = -669.0325 EGB = -359.3990 RESTRAINT = 6.7451 EAMBER (non-restraint) = -173.5495 ------------------------------------------------------------------------------ NSTEP = 260000 TIME(PS) = 3520.000 TEMP(K) = 320.17 PRESS = 0.0 Etot = 4.6822 EKtot = 189.5980 EPtot = -184.9158 BOND = 36.5940 ANGLE = 144.1545 DIHED = 99.1997 1-4 NB = 38.3653 1-4 EEL = 581.4477 VDWAALS = -58.4975 EELEC = -672.4478 EGB = -365.4245 RESTRAINT = 11.6927 EAMBER (non-restraint) = -196.6085 ------------------------------------------------------------------------------ NSTEP = 270000 TIME(PS) = 3540.000 TEMP(K) = 325.71 PRESS = 0.0 Etot = 7.3078 EKtot = 192.8773 EPtot = -185.5695 BOND = 42.9109 ANGLE = 150.6001 DIHED = 99.4053 1-4 NB = 35.6178 1-4 EEL = 569.7069 VDWAALS = -62.7425 EELEC = -675.9873 EGB = -355.9426 RESTRAINT = 10.8618 EAMBER (non-restraint) = -196.4313 ------------------------------------------------------------------------------ NSTEP = 280000 TIME(PS) = 3560.000 TEMP(K) = 306.01 PRESS = 0.0 Etot = 0.7512 EKtot = 181.2112 EPtot = -180.4599 BOND = 45.8287 ANGLE = 146.9057 DIHED = 109.6712 1-4 NB = 34.5460 1-4 EEL = 570.9768 VDWAALS = -60.0276 EELEC = -670.8924 EGB = -367.0788 RESTRAINT = 9.6104 EAMBER (non-restraint) = -190.0703 ------------------------------------------------------------------------------ NSTEP = 290000 TIME(PS) = 3580.000 TEMP(K) = 314.69 PRESS = 0.0 Etot = 12.2558 EKtot = 186.3533 EPtot = -174.0975 BOND = 54.6315 ANGLE = 143.6298 DIHED = 110.5481 1-4 NB = 36.6158 1-4 EEL = 567.2171 VDWAALS = -60.6701 EELEC = -675.7898 EGB = -358.1035 RESTRAINT = 7.8237 EAMBER (non-restraint) = -181.9212 ------------------------------------------------------------------------------ NSTEP = 300000 TIME(PS) = 3600.000 TEMP(K) = 276.85 PRESS = 0.0 Etot = -20.6976 EKtot = 163.9456 EPtot = -184.6432 BOND = 50.5781 ANGLE = 139.5716 DIHED = 110.5182 1-4 NB = 31.1486 1-4 EEL = 561.5495 VDWAALS = -64.2166 EELEC = -665.8479 EGB = -360.0071 RESTRAINT = 12.0625 EAMBER (non-restraint) = -196.7057 ------------------------------------------------------------------------------ NSTEP = 310000 TIME(PS) = 3620.000 TEMP(K) = 313.78 PRESS = 0.0 Etot = 12.9074 EKtot = 185.8167 EPtot = -172.9093 BOND = 54.4987 ANGLE = 151.2719 DIHED = 105.9774 1-4 NB = 31.7007 1-4 EEL = 552.1975 VDWAALS = -61.8121 EELEC = -650.9431 EGB = -367.4289 RESTRAINT = 11.6286 EAMBER (non-restraint) = -184.5379 ------------------------------------------------------------------------------ NSTEP = 320000 TIME(PS) = 3640.000 TEMP(K) = 287.09 PRESS = 0.0 Etot = 9.3643 EKtot = 170.0126 EPtot = -160.6484 BOND = 58.1327 ANGLE = 151.5784 DIHED = 111.3346 1-4 NB = 35.8579 1-4 EEL = 559.5550 VDWAALS = -59.2960 EELEC = -668.0774 EGB = -355.9783 RESTRAINT = 6.2448 EAMBER (non-restraint) = -166.8932 ------------------------------------------------------------------------------ NSTEP = 330000 TIME(PS) = 3660.000 TEMP(K) = 276.65 PRESS = 0.0 Etot = -20.7723 EKtot = 163.8254 EPtot = -184.5977 BOND = 42.3444 ANGLE = 150.0646 DIHED = 106.7929 1-4 NB = 33.3419 1-4 EEL = 560.4589 VDWAALS = -62.9343 EELEC = -687.6607 EGB = -334.7134 RESTRAINT = 7.7080 EAMBER (non-restraint) = -192.3057 ------------------------------------------------------------------------------ NSTEP = 340000 TIME(PS) = 3680.000 TEMP(K) = 313.79 PRESS = 0.0 Etot = 19.7025 EKtot = 185.8238 EPtot = -166.1213 BOND = 44.7201 ANGLE = 153.6671 DIHED = 107.4220 1-4 NB = 36.3716 1-4 EEL = 567.3517 VDWAALS = -59.3370 EELEC = -678.4804 EGB = -348.8705 RESTRAINT = 11.0341 EAMBER (non-restraint) = -177.1554 ------------------------------------------------------------------------------ NSTEP = 350000 TIME(PS) = 3700.000 TEMP(K) = 297.84 PRESS = 0.0 Etot = 0.9573 EKtot = 176.3740 EPtot = -175.4167 BOND = 50.2654 ANGLE = 161.2606 DIHED = 103.8211 1-4 NB = 32.6547 1-4 EEL = 559.3989 VDWAALS = -64.9553 EELEC = -657.5297 EGB = -370.4735 RESTRAINT = 10.1411 EAMBER (non-restraint) = -185.5577 ------------------------------------------------------------------------------ NSTEP = 360000 TIME(PS) = 3720.000 TEMP(K) = 315.96 PRESS = 0.0 Etot = 26.9599 EKtot = 187.1086 EPtot = -160.1487 BOND = 48.8182 ANGLE = 165.8182 DIHED = 109.4357 1-4 NB = 36.0170 1-4 EEL = 568.0699 VDWAALS = -61.0455 EELEC = -668.7446 EGB = -367.2250 RESTRAINT = 8.7076 EAMBER (non-restraint) = -168.8562 ------------------------------------------------------------------------------ NSTEP = 370000 TIME(PS) = 3740.000 TEMP(K) = 321.24 PRESS = 0.0 Etot = 28.4476 EKtot = 190.2335 EPtot = -161.7858 BOND = 47.3922 ANGLE = 158.5613 DIHED = 115.8519 1-4 NB = 34.7892 1-4 EEL = 563.2804 VDWAALS = -62.3478 EELEC = -669.3190 EGB = -361.3110 RESTRAINT = 11.3170 EAMBER (non-restraint) = -173.1028 ------------------------------------------------------------------------------ NSTEP = 380000 TIME(PS) = 3760.000 TEMP(K) = 294.55 PRESS = 0.0 Etot = 5.1160 EKtot = 174.4304 EPtot = -169.3144 BOND = 52.3125 ANGLE = 152.2444 DIHED = 110.0444 1-4 NB = 30.5804 1-4 EEL = 559.4862 VDWAALS = -57.2016 EELEC = -681.3910 EGB = -344.3102 RESTRAINT = 8.9205 EAMBER (non-restraint) = -178.2349 ------------------------------------------------------------------------------ NSTEP = 390000 TIME(PS) = 3780.000 TEMP(K) = 315.84 PRESS = 0.0 Etot = 8.2095 EKtot = 187.0356 EPtot = -178.8261 BOND = 43.2018 ANGLE = 154.6011 DIHED = 109.2544 1-4 NB = 33.2897 1-4 EEL = 568.8932 VDWAALS = -64.0319 EELEC = -679.8321 EGB = -354.9332 RESTRAINT = 10.7310 EAMBER (non-restraint) = -189.5571 ------------------------------------------------------------------------------ NSTEP = 400000 TIME(PS) = 3800.000 TEMP(K) = 281.01 PRESS = 0.0 Etot = -16.0516 EKtot = 166.4068 EPtot = -182.4584 BOND = 51.6678 ANGLE = 142.7241 DIHED = 103.8702 1-4 NB = 32.5337 1-4 EEL = 560.6344 VDWAALS = -61.8897 EELEC = -679.2193 EGB = -347.6967 RESTRAINT = 14.9171 EAMBER (non-restraint) = -197.3755 ------------------------------------------------------------------------------ NSTEP = 410000 TIME(PS) = 3820.000 TEMP(K) = 290.23 PRESS = 0.0 Etot = -8.2152 EKtot = 171.8688 EPtot = -180.0840 BOND = 40.7824 ANGLE = 154.5511 DIHED = 112.9083 1-4 NB = 32.0832 1-4 EEL = 567.3640 VDWAALS = -64.4894 EELEC = -688.2012 EGB = -346.2872 RESTRAINT = 11.2047 EAMBER (non-restraint) = -191.2887 ------------------------------------------------------------------------------ NSTEP = 420000 TIME(PS) = 3840.000 TEMP(K) = 295.79 PRESS = 0.0 Etot = 13.2092 EKtot = 175.1629 EPtot = -161.9537 BOND = 51.7186 ANGLE = 175.6854 DIHED = 103.4138 1-4 NB = 30.1876 1-4 EEL = 552.7498 VDWAALS = -62.3098 EELEC = -654.6095 EGB = -365.0406 RESTRAINT = 6.2510 EAMBER (non-restraint) = -168.2046 ------------------------------------------------------------------------------ NSTEP = 430000 TIME(PS) = 3860.000 TEMP(K) = 296.72 PRESS = 0.0 Etot = -13.0426 EKtot = 175.7144 EPtot = -188.7570 BOND = 36.9786 ANGLE = 141.3525 DIHED = 101.9211 1-4 NB = 33.0683 1-4 EEL = 580.0541 VDWAALS = -60.3062 EELEC = -663.3512 EGB = -370.5349 RESTRAINT = 12.0608 EAMBER (non-restraint) = -200.8178 ------------------------------------------------------------------------------ NSTEP = 440000 TIME(PS) = 3880.000 TEMP(K) = 309.06 PRESS = 0.0 Etot = 16.8148 EKtot = 183.0228 EPtot = -166.2080 BOND = 47.1007 ANGLE = 159.8873 DIHED = 108.6930 1-4 NB = 37.4748 1-4 EEL = 572.3982 VDWAALS = -65.4698 EELEC = -663.4137 EGB = -373.1154 RESTRAINT = 10.2369 EAMBER (non-restraint) = -176.4448 ------------------------------------------------------------------------------ NSTEP = 450000 TIME(PS) = 3900.000 TEMP(K) = 281.50 PRESS = 0.0 Etot = 12.4519 EKtot = 166.7017 EPtot = -154.2498 BOND = 54.3311 ANGLE = 163.4321 DIHED = 101.6922 1-4 NB = 35.1907 1-4 EEL = 560.5068 VDWAALS = -61.9970 EELEC = -656.2445 EGB = -361.4405 RESTRAINT = 10.2792 EAMBER (non-restraint) = -164.5290 ------------------------------------------------------------------------------ NSTEP = 460000 TIME(PS) = 3920.000 TEMP(K) = 323.22 PRESS = 0.0 Etot = 16.0255 EKtot = 191.4037 EPtot = -175.3782 BOND = 46.6303 ANGLE = 155.1052 DIHED = 106.3237 1-4 NB = 32.8546 1-4 EEL = 567.8903 VDWAALS = -59.5538 EELEC = -686.3463 EGB = -346.4613 RESTRAINT = 8.1791 EAMBER (non-restraint) = -183.5573 ------------------------------------------------------------------------------ NSTEP = 470000 TIME(PS) = 3940.000 TEMP(K) = 284.47 PRESS = 0.0 Etot = -12.8405 EKtot = 168.4595 EPtot = -181.3000 BOND = 47.7879 ANGLE = 140.9533 DIHED = 108.5199 1-4 NB = 36.2745 1-4 EEL = 567.0973 VDWAALS = -60.1668 EELEC = -659.9839 EGB = -374.2972 RESTRAINT = 12.5150 EAMBER (non-restraint) = -193.8150 ------------------------------------------------------------------------------ NSTEP = 480000 TIME(PS) = 3960.000 TEMP(K) = 329.78 PRESS = 0.0 Etot = 20.2676 EKtot = 195.2880 EPtot = -175.0204 BOND = 44.4219 ANGLE = 150.2794 DIHED = 108.8231 1-4 NB = 35.4581 1-4 EEL = 563.9972 VDWAALS = -64.7745 EELEC = -648.2153 EGB = -375.4751 RESTRAINT = 10.4649 EAMBER (non-restraint) = -185.4853 ------------------------------------------------------------------------------ NSTEP = 490000 TIME(PS) = 3980.000 TEMP(K) = 298.73 PRESS = 0.0 Etot = 7.6485 EKtot = 176.9028 EPtot = -169.2544 BOND = 49.5812 ANGLE = 158.8830 DIHED = 111.3058 1-4 NB = 32.5329 1-4 EEL = 560.3253 VDWAALS = -59.0594 EELEC = -665.7919 EGB = -365.2506 RESTRAINT = 8.2193 EAMBER (non-restraint) = -177.4736 ------------------------------------------------------------------------------ NSTEP = 500000 TIME(PS) = 4000.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = 13.8233 EKtot = 179.1811 EPtot = -165.3578 BOND = 51.0373 ANGLE = 158.7624 DIHED = 106.0535 1-4 NB = 32.9849 1-4 EEL = 559.7223 VDWAALS = -62.1331 EELEC = -660.1025 EGB = -364.2479 RESTRAINT = 12.5655 EAMBER (non-restraint) = -177.9233 ------------------------------------------------------------------------------ NSTEP = 510000 TIME(PS) = 4020.000 TEMP(K) = 289.89 PRESS = 0.0 Etot = -19.3172 EKtot = 171.6701 EPtot = -190.9873 BOND = 45.0902 ANGLE = 143.6971 DIHED = 102.2224 1-4 NB = 32.1603 1-4 EEL = 574.2021 VDWAALS = -63.4484 EELEC = -692.6559 EGB = -342.3728 RESTRAINT = 10.1179 EAMBER (non-restraint) = -201.1052 ------------------------------------------------------------------------------ NSTEP = 520000 TIME(PS) = 4040.000 TEMP(K) = 314.23 PRESS = 0.0 Etot = 25.9015 EKtot = 186.0813 EPtot = -160.1798 BOND = 48.4388 ANGLE = 163.7476 DIHED = 108.2610 1-4 NB = 33.5189 1-4 EEL = 565.5065 VDWAALS = -59.4804 EELEC = -687.9293 EGB = -343.2934 RESTRAINT = 11.0506 EAMBER (non-restraint) = -171.2304 ------------------------------------------------------------------------------ NSTEP = 530000 TIME(PS) = 4060.000 TEMP(K) = 324.30 PRESS = 0.0 Etot = 17.0925 EKtot = 192.0444 EPtot = -174.9519 BOND = 47.9876 ANGLE = 158.2800 DIHED = 105.2962 1-4 NB = 34.0516 1-4 EEL = 567.3087 VDWAALS = -62.4418 EELEC = -668.9219 EGB = -362.5272 RESTRAINT = 6.0148 EAMBER (non-restraint) = -180.9667 ------------------------------------------------------------------------------ NSTEP = 540000 TIME(PS) = 4080.000 TEMP(K) = 345.05 PRESS = 0.0 Etot = 20.5565 EKtot = 204.3329 EPtot = -183.7764 BOND = 42.6114 ANGLE = 148.9325 DIHED = 113.4101 1-4 NB = 29.6717 1-4 EEL = 563.2836 VDWAALS = -64.6897 EELEC = -655.7560 EGB = -370.1245 RESTRAINT = 8.8846 EAMBER (non-restraint) = -192.6610 ------------------------------------------------------------------------------ NSTEP = 550000 TIME(PS) = 4100.000 TEMP(K) = 278.79 PRESS = 0.0 Etot = 4.8162 EKtot = 165.0948 EPtot = -160.2786 BOND = 55.8697 ANGLE = 160.7757 DIHED = 99.4439 1-4 NB = 35.3168 1-4 EEL = 567.0125 VDWAALS = -63.9933 EELEC = -667.4753 EGB = -361.7958 RESTRAINT = 14.5672 EAMBER (non-restraint) = -174.8458 ------------------------------------------------------------------------------ NSTEP = 560000 TIME(PS) = 4120.000 TEMP(K) = 325.42 PRESS = 0.0 Etot = 14.8571 EKtot = 192.7099 EPtot = -177.8528 BOND = 42.7449 ANGLE = 153.6130 DIHED = 105.8861 1-4 NB = 34.1136 1-4 EEL = 561.9741 VDWAALS = -58.2644 EELEC = -660.4861 EGB = -364.4250 RESTRAINT = 6.9911 EAMBER (non-restraint) = -184.8438 ------------------------------------------------------------------------------ NSTEP = 570000 TIME(PS) = 4140.000 TEMP(K) = 269.77 PRESS = 0.0 Etot = -24.2976 EKtot = 159.7517 EPtot = -184.0494 BOND = 49.0690 ANGLE = 146.4629 DIHED = 109.1151 1-4 NB = 31.0752 1-4 EEL = 562.0169 VDWAALS = -61.3098 EELEC = -662.1081 EGB = -365.8351 RESTRAINT = 7.4645 EAMBER (non-restraint) = -191.5139 ------------------------------------------------------------------------------ NSTEP = 580000 TIME(PS) = 4160.000 TEMP(K) = 304.69 PRESS = 0.0 Etot = -7.7869 EKtot = 180.4331 EPtot = -188.2200 BOND = 46.6852 ANGLE = 151.9485 DIHED = 100.9592 1-4 NB = 34.1946 1-4 EEL = 558.4150 VDWAALS = -62.7926 EELEC = -659.8993 EGB = -364.3691 RESTRAINT = 6.6385 EAMBER (non-restraint) = -194.8585 ------------------------------------------------------------------------------ NSTEP = 590000 TIME(PS) = 4180.000 TEMP(K) = 340.38 PRESS = 0.0 Etot = 31.4938 EKtot = 201.5657 EPtot = -170.0719 BOND = 46.2212 ANGLE = 154.1776 DIHED = 110.7044 1-4 NB = 34.9533 1-4 EEL = 567.1588 VDWAALS = -58.4300 EELEC = -676.6580 EGB = -358.8147 RESTRAINT = 10.6155 EAMBER (non-restraint) = -180.6874 ------------------------------------------------------------------------------ NSTEP = 600000 TIME(PS) = 4200.000 TEMP(K) = 315.50 PRESS = 0.0 Etot = 22.4054 EKtot = 186.8342 EPtot = -164.4288 BOND = 57.7135 ANGLE = 145.9889 DIHED = 107.7260 1-4 NB = 33.9108 1-4 EEL = 563.4285 VDWAALS = -53.0685 EELEC = -671.7372 EGB = -361.7405 RESTRAINT = 13.3496 EAMBER (non-restraint) = -177.7784 ------------------------------------------------------------------------------ NSTEP = 610000 TIME(PS) = 4220.000 TEMP(K) = 317.42 PRESS = 0.0 Etot = 15.3992 EKtot = 187.9698 EPtot = -172.5707 BOND = 47.6950 ANGLE = 149.6235 DIHED = 107.8663 1-4 NB = 35.8981 1-4 EEL = 568.5616 VDWAALS = -62.7249 EELEC = -675.9166 EGB = -357.4656 RESTRAINT = 13.8919 EAMBER (non-restraint) = -186.4626 ------------------------------------------------------------------------------ NSTEP = 620000 TIME(PS) = 4240.000 TEMP(K) = 295.56 PRESS = 0.0 Etot = -3.0971 EKtot = 175.0227 EPtot = -178.1198 BOND = 52.7134 ANGLE = 147.6173 DIHED = 101.6742 1-4 NB = 32.7562 1-4 EEL = 555.0293 VDWAALS = -60.8128 EELEC = -663.0162 EGB = -356.7434 RESTRAINT = 12.6622 EAMBER (non-restraint) = -190.7820 ------------------------------------------------------------------------------ NSTEP = 630000 TIME(PS) = 4260.000 TEMP(K) = 275.59 PRESS = 0.0 Etot = -13.0958 EKtot = 163.2013 EPtot = -176.2971 BOND = 47.7478 ANGLE = 150.5738 DIHED = 108.0830 1-4 NB = 31.5142 1-4 EEL = 570.5810 VDWAALS = -56.1339 EELEC = -685.7736 EGB = -349.9568 RESTRAINT = 7.0672 EAMBER (non-restraint) = -183.3644 ------------------------------------------------------------------------------ NSTEP = 640000 TIME(PS) = 4280.000 TEMP(K) = 298.87 PRESS = 0.0 Etot = -14.4176 EKtot = 176.9881 EPtot = -191.4057 BOND = 48.1025 ANGLE = 145.0010 DIHED = 107.7644 1-4 NB = 26.7272 1-4 EEL = 562.5061 VDWAALS = -62.2074 EELEC = -661.4609 EGB = -368.3723 RESTRAINT = 10.5336 EAMBER (non-restraint) = -201.9393 ------------------------------------------------------------------------------ NSTEP = 650000 TIME(PS) = 4300.000 TEMP(K) = 299.73 PRESS = 0.0 Etot = 16.1879 EKtot = 177.4960 EPtot = -161.3081 BOND = 53.2922 ANGLE = 156.3784 DIHED = 115.8340 1-4 NB = 30.9342 1-4 EEL = 563.3336 VDWAALS = -64.2879 EELEC = -676.2279 EGB = -351.7477 RESTRAINT = 11.1831 EAMBER (non-restraint) = -172.4912 ------------------------------------------------------------------------------ NSTEP = 660000 TIME(PS) = 4320.000 TEMP(K) = 288.89 PRESS = 0.0 Etot = -7.9756 EKtot = 171.0772 EPtot = -179.0528 BOND = 47.2516 ANGLE = 145.1437 DIHED = 111.9898 1-4 NB = 33.9262 1-4 EEL = 566.1595 VDWAALS = -63.0998 EELEC = -672.6406 EGB = -359.2636 RESTRAINT = 11.4804 EAMBER (non-restraint) = -190.5332 ------------------------------------------------------------------------------ NSTEP = 670000 TIME(PS) = 4340.000 TEMP(K) = 276.52 PRESS = 0.0 Etot = 1.7273 EKtot = 163.7486 EPtot = -162.0214 BOND = 44.3778 ANGLE = 163.8175 DIHED = 111.3798 1-4 NB = 33.1556 1-4 EEL = 558.8540 VDWAALS = -58.5438 EELEC = -666.8702 EGB = -358.6737 RESTRAINT = 10.4816 EAMBER (non-restraint) = -172.5030 ------------------------------------------------------------------------------ NSTEP = 680000 TIME(PS) = 4360.000 TEMP(K) = 284.57 PRESS = 0.0 Etot = -10.3661 EKtot = 168.5159 EPtot = -178.8820 BOND = 52.6512 ANGLE = 143.5330 DIHED = 105.9986 1-4 NB = 33.6084 1-4 EEL = 566.4130 VDWAALS = -60.4681 EELEC = -663.1286 EGB = -367.4956 RESTRAINT = 10.0062 EAMBER (non-restraint) = -188.8882 ------------------------------------------------------------------------------ NSTEP = 690000 TIME(PS) = 4380.000 TEMP(K) = 282.81 PRESS = 0.0 Etot = -13.4711 EKtot = 167.4744 EPtot = -180.9455 BOND = 40.7448 ANGLE = 146.1322 DIHED = 114.3637 1-4 NB = 34.2300 1-4 EEL = 557.7937 VDWAALS = -69.6884 EELEC = -646.0271 EGB = -373.5218 RESTRAINT = 15.0274 EAMBER (non-restraint) = -195.9728 ------------------------------------------------------------------------------ NSTEP = 700000 TIME(PS) = 4400.000 TEMP(K) = 269.53 PRESS = 0.0 Etot = -22.4357 EKtot = 159.6098 EPtot = -182.0456 BOND = 36.6739 ANGLE = 159.8859 DIHED = 110.3991 1-4 NB = 33.8629 1-4 EEL = 557.4017 VDWAALS = -61.6584 EELEC = -665.8188 EGB = -360.6056 RESTRAINT = 7.8136 EAMBER (non-restraint) = -189.8591 ------------------------------------------------------------------------------ NSTEP = 710000 TIME(PS) = 4420.000 TEMP(K) = 306.04 PRESS = 0.0 Etot = -10.0726 EKtot = 181.2331 EPtot = -191.3057 BOND = 43.9746 ANGLE = 140.9227 DIHED = 109.1558 1-4 NB = 36.7047 1-4 EEL = 563.3424 VDWAALS = -59.7477 EELEC = -659.2469 EGB = -372.9188 RESTRAINT = 6.5074 EAMBER (non-restraint) = -197.8131 ------------------------------------------------------------------------------ NSTEP = 720000 TIME(PS) = 4440.000 TEMP(K) = 278.84 PRESS = 0.0 Etot = 0.8519 EKtot = 165.1226 EPtot = -164.2707 BOND = 52.3417 ANGLE = 151.4211 DIHED = 106.4969 1-4 NB = 36.7969 1-4 EEL = 555.4471 VDWAALS = -54.4846 EELEC = -655.3587 EGB = -365.6200 RESTRAINT = 8.6889 EAMBER (non-restraint) = -172.9596 ------------------------------------------------------------------------------ NSTEP = 730000 TIME(PS) = 4460.000 TEMP(K) = 342.53 PRESS = 0.0 Etot = 25.8196 EKtot = 202.8414 EPtot = -177.0218 BOND = 47.7615 ANGLE = 143.7026 DIHED = 107.9602 1-4 NB = 29.5019 1-4 EEL = 575.5575 VDWAALS = -59.7629 EELEC = -667.8100 EGB = -365.6612 RESTRAINT = 11.7288 EAMBER (non-restraint) = -188.7505 ------------------------------------------------------------------------------ NSTEP = 740000 TIME(PS) = 4480.000 TEMP(K) = 321.20 PRESS = 0.0 Etot = 29.4690 EKtot = 190.2072 EPtot = -160.7381 BOND = 53.5702 ANGLE = 152.0520 DIHED = 115.1937 1-4 NB = 31.9240 1-4 EEL = 557.5515 VDWAALS = -54.3663 EELEC = -664.5739 EGB = -362.8380 RESTRAINT = 10.7486 EAMBER (non-restraint) = -171.4867 ------------------------------------------------------------------------------ NSTEP = 750000 TIME(PS) = 4500.000 TEMP(K) = 285.73 PRESS = 0.0 Etot = -6.5702 EKtot = 169.2046 EPtot = -175.7749 BOND = 53.2988 ANGLE = 150.3545 DIHED = 110.9148 1-4 NB = 31.2370 1-4 EEL = 550.8940 VDWAALS = -63.3564 EELEC = -666.0519 EGB = -353.0628 RESTRAINT = 9.9972 EAMBER (non-restraint) = -185.7720 ------------------------------------------------------------------------------ NSTEP = 760000 TIME(PS) = 4520.000 TEMP(K) = 312.72 PRESS = 0.0 Etot = 17.6986 EKtot = 185.1891 EPtot = -167.4905 BOND = 49.6520 ANGLE = 158.5181 DIHED = 104.5800 1-4 NB = 35.3469 1-4 EEL = 564.3260 VDWAALS = -62.2010 EELEC = -661.4812 EGB = -367.3881 RESTRAINT = 11.1569 EAMBER (non-restraint) = -178.6474 ------------------------------------------------------------------------------ NSTEP = 770000 TIME(PS) = 4540.000 TEMP(K) = 287.71 PRESS = 0.0 Etot = -7.7956 EKtot = 170.3777 EPtot = -178.1733 BOND = 49.5847 ANGLE = 151.3642 DIHED = 104.0527 1-4 NB = 32.2618 1-4 EEL = 566.8525 VDWAALS = -57.7864 EELEC = -673.5590 EGB = -358.8754 RESTRAINT = 7.9317 EAMBER (non-restraint) = -186.1050 ------------------------------------------------------------------------------ NSTEP = 780000 TIME(PS) = 4560.000 TEMP(K) = 338.78 PRESS = 0.0 Etot = 46.1532 EKtot = 200.6185 EPtot = -154.4653 BOND = 47.9537 ANGLE = 157.3365 DIHED = 113.6258 1-4 NB = 37.4586 1-4 EEL = 567.5690 VDWAALS = -58.8639 EELEC = -665.4668 EGB = -364.4220 RESTRAINT = 10.3439 EAMBER (non-restraint) = -164.8093 ------------------------------------------------------------------------------ NSTEP = 790000 TIME(PS) = 4580.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = 3.7304 EKtot = 179.0777 EPtot = -175.3473 BOND = 41.9441 ANGLE = 150.6117 DIHED = 113.3394 1-4 NB = 33.9251 1-4 EEL = 567.1236 VDWAALS = -56.7342 EELEC = -671.2422 EGB = -361.5818 RESTRAINT = 7.2670 EAMBER (non-restraint) = -182.6143 ------------------------------------------------------------------------------ NSTEP = 800000 TIME(PS) = 4600.000 TEMP(K) = 300.29 PRESS = 0.0 Etot = -8.8347 EKtot = 177.8278 EPtot = -186.6625 BOND = 51.3812 ANGLE = 139.5524 DIHED = 113.1973 1-4 NB = 30.4360 1-4 EEL = 567.6321 VDWAALS = -61.4291 EELEC = -671.9738 EGB = -363.6311 RESTRAINT = 8.1723 EAMBER (non-restraint) = -194.8349 ------------------------------------------------------------------------------ NSTEP = 810000 TIME(PS) = 4620.000 TEMP(K) = 293.18 PRESS = 0.0 Etot = -6.9921 EKtot = 173.6163 EPtot = -180.6083 BOND = 57.0175 ANGLE = 141.2699 DIHED = 103.4056 1-4 NB = 31.6040 1-4 EEL = 561.5437 VDWAALS = -54.0866 EELEC = -669.4987 EGB = -361.5581 RESTRAINT = 9.6945 EAMBER (non-restraint) = -190.3028 ------------------------------------------------------------------------------ NSTEP = 820000 TIME(PS) = 4640.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -2.6121 EKtot = 179.1149 EPtot = -181.7271 BOND = 43.8704 ANGLE = 141.1754 DIHED = 109.9145 1-4 NB = 30.6364 1-4 EEL = 574.2771 VDWAALS = -57.2574 EELEC = -671.0342 EGB = -365.5180 RESTRAINT = 12.2089 EAMBER (non-restraint) = -193.9359 ------------------------------------------------------------------------------ NSTEP = 830000 TIME(PS) = 4660.000 TEMP(K) = 313.08 PRESS = 0.0 Etot = 26.9219 EKtot = 185.3985 EPtot = -158.4766 BOND = 50.4031 ANGLE = 157.3735 DIHED = 106.4431 1-4 NB = 34.3358 1-4 EEL = 564.2725 VDWAALS = -60.6786 EELEC = -673.2309 EGB = -349.5339 RESTRAINT = 12.1388 EAMBER (non-restraint) = -170.6154 ------------------------------------------------------------------------------ NSTEP = 840000 TIME(PS) = 4680.000 TEMP(K) = 304.98 PRESS = 0.0 Etot = -4.6784 EKtot = 180.6055 EPtot = -185.2839 BOND = 44.1907 ANGLE = 140.7561 DIHED = 113.4605 1-4 NB = 31.6720 1-4 EEL = 556.5063 VDWAALS = -60.2049 EELEC = -648.4737 EGB = -372.1709 RESTRAINT = 8.9800 EAMBER (non-restraint) = -194.2639 ------------------------------------------------------------------------------ NSTEP = 850000 TIME(PS) = 4700.000 TEMP(K) = 344.06 PRESS = 0.0 Etot = 42.7829 EKtot = 203.7457 EPtot = -160.9628 BOND = 45.8616 ANGLE = 170.9483 DIHED = 101.2201 1-4 NB = 33.7979 1-4 EEL = 557.7438 VDWAALS = -59.6834 EELEC = -645.9100 EGB = -374.8667 RESTRAINT = 9.9254 EAMBER (non-restraint) = -170.8882 ------------------------------------------------------------------------------ NSTEP = 860000 TIME(PS) = 4720.000 TEMP(K) = 310.60 PRESS = 0.0 Etot = 12.6759 EKtot = 183.9305 EPtot = -171.2546 BOND = 50.2885 ANGLE = 159.8648 DIHED = 103.8543 1-4 NB = 34.5514 1-4 EEL = 564.2942 VDWAALS = -57.5699 EELEC = -670.3898 EGB = -363.2723 RESTRAINT = 7.1243 EAMBER (non-restraint) = -178.3789 ------------------------------------------------------------------------------ NSTEP = 870000 TIME(PS) = 4740.000 TEMP(K) = 305.64 PRESS = 0.0 Etot = 18.4617 EKtot = 180.9969 EPtot = -162.5352 BOND = 56.7473 ANGLE = 156.8815 DIHED = 108.9087 1-4 NB = 29.3720 1-4 EEL = 548.2587 VDWAALS = -61.8173 EELEC = -643.6989 EGB = -367.4796 RESTRAINT = 10.2925 EAMBER (non-restraint) = -172.8277 ------------------------------------------------------------------------------ NSTEP = 880000 TIME(PS) = 4760.000 TEMP(K) = 322.32 PRESS = 0.0 Etot = 22.3548 EKtot = 190.8721 EPtot = -168.5173 BOND = 40.2552 ANGLE = 157.6873 DIHED = 115.8970 1-4 NB = 30.3440 1-4 EEL = 558.8018 VDWAALS = -59.5446 EELEC = -657.0834 EGB = -364.7534 RESTRAINT = 9.8787 EAMBER (non-restraint) = -178.3961 ------------------------------------------------------------------------------ NSTEP = 890000 TIME(PS) = 4780.000 TEMP(K) = 327.18 PRESS = 0.0 Etot = 22.1552 EKtot = 193.7489 EPtot = -171.5937 BOND = 56.6742 ANGLE = 141.1372 DIHED = 109.6438 1-4 NB = 37.5839 1-4 EEL = 562.7447 VDWAALS = -66.2194 EELEC = -658.7390 EGB = -364.8069 RESTRAINT = 10.3877 EAMBER (non-restraint) = -181.9814 ------------------------------------------------------------------------------ NSTEP = 900000 TIME(PS) = 4800.000 TEMP(K) = 294.42 PRESS = 0.0 Etot = 13.2081 EKtot = 174.3489 EPtot = -161.1408 BOND = 49.4564 ANGLE = 145.6006 DIHED = 122.6068 1-4 NB = 34.7272 1-4 EEL = 562.0449 VDWAALS = -60.7483 EELEC = -672.0931 EGB = -354.0973 RESTRAINT = 11.3620 EAMBER (non-restraint) = -172.5028 ------------------------------------------------------------------------------ NSTEP = 910000 TIME(PS) = 4820.000 TEMP(K) = 314.11 PRESS = 0.0 Etot = 14.8858 EKtot = 186.0132 EPtot = -171.1274 BOND = 47.9939 ANGLE = 157.1585 DIHED = 107.0230 1-4 NB = 31.7368 1-4 EEL = 566.2191 VDWAALS = -61.4067 EELEC = -660.1915 EGB = -367.5458 RESTRAINT = 7.8854 EAMBER (non-restraint) = -179.0128 ------------------------------------------------------------------------------ NSTEP = 920000 TIME(PS) = 4840.000 TEMP(K) = 277.18 PRESS = 0.0 Etot = 1.7198 EKtot = 164.1388 EPtot = -162.4190 BOND = 58.6874 ANGLE = 146.6673 DIHED = 107.7877 1-4 NB = 32.6922 1-4 EEL = 565.8678 VDWAALS = -56.4132 EELEC = -658.6605 EGB = -370.9373 RESTRAINT = 11.8896 EAMBER (non-restraint) = -174.3086 ------------------------------------------------------------------------------ NSTEP = 930000 TIME(PS) = 4860.000 TEMP(K) = 320.44 PRESS = 0.0 Etot = 17.7580 EKtot = 189.7599 EPtot = -172.0019 BOND = 40.4521 ANGLE = 154.4830 DIHED = 107.6958 1-4 NB = 32.1648 1-4 EEL = 560.5275 VDWAALS = -54.7284 EELEC = -663.6002 EGB = -360.2505 RESTRAINT = 11.2540 EAMBER (non-restraint) = -183.2559 ------------------------------------------------------------------------------ NSTEP = 940000 TIME(PS) = 4880.000 TEMP(K) = 327.29 PRESS = 0.0 Etot = 30.2142 EKtot = 193.8165 EPtot = -163.6023 BOND = 42.8293 ANGLE = 168.8579 DIHED = 107.8869 1-4 NB = 33.6567 1-4 EEL = 559.1938 VDWAALS = -59.6786 EELEC = -665.7092 EGB = -357.3795 RESTRAINT = 6.7406 EAMBER (non-restraint) = -170.3429 ------------------------------------------------------------------------------ NSTEP = 950000 TIME(PS) = 4900.000 TEMP(K) = 292.33 PRESS = 0.0 Etot = 20.5561 EKtot = 173.1147 EPtot = -152.5586 BOND = 56.3603 ANGLE = 153.2894 DIHED = 116.7662 1-4 NB = 27.8367 1-4 EEL = 554.3930 VDWAALS = -56.4474 EELEC = -656.0119 EGB = -361.1988 RESTRAINT = 12.4540 EAMBER (non-restraint) = -165.0127 ------------------------------------------------------------------------------ NSTEP = 960000 TIME(PS) = 4920.000 TEMP(K) = 307.75 PRESS = 0.0 Etot = 17.4777 EKtot = 182.2434 EPtot = -164.7657 BOND = 41.2761 ANGLE = 155.7556 DIHED = 104.8745 1-4 NB = 38.4911 1-4 EEL = 568.6337 VDWAALS = -55.4984 EELEC = -666.4176 EGB = -361.4319 RESTRAINT = 9.5512 EAMBER (non-restraint) = -174.3169 ------------------------------------------------------------------------------ NSTEP = 970000 TIME(PS) = 4940.000 TEMP(K) = 279.84 PRESS = 0.0 Etot = -2.7512 EKtot = 165.7162 EPtot = -168.4675 BOND = 49.9066 ANGLE = 136.6656 DIHED = 123.0487 1-4 NB = 32.5756 1-4 EEL = 563.7531 VDWAALS = -55.2905 EELEC = -661.7248 EGB = -366.7502 RESTRAINT = 9.3485 EAMBER (non-restraint) = -177.8159 ------------------------------------------------------------------------------ NSTEP = 980000 TIME(PS) = 4960.000 TEMP(K) = 281.91 PRESS = 0.0 Etot = 2.2869 EKtot = 166.9404 EPtot = -164.6535 BOND = 45.5970 ANGLE = 154.7663 DIHED = 107.9886 1-4 NB = 30.7234 1-4 EEL = 576.6480 VDWAALS = -52.0359 EELEC = -668.6755 EGB = -370.1760 RESTRAINT = 10.5105 EAMBER (non-restraint) = -175.1640 ------------------------------------------------------------------------------ NSTEP = 990000 TIME(PS) = 4980.000 TEMP(K) = 304.75 PRESS = 0.0 Etot = 17.4817 EKtot = 180.4662 EPtot = -162.9845 BOND = 52.0625 ANGLE = 142.7550 DIHED = 110.4642 1-4 NB = 31.2010 1-4 EEL = 568.0512 VDWAALS = -57.3736 EELEC = -645.6012 EGB = -377.2695 RESTRAINT = 12.7258 EAMBER (non-restraint) = -175.7103 ------------------------------------------------------------------------------ NSTEP = 1000000 TIME(PS) = 5000.000 TEMP(K) = 295.81 PRESS = 0.0 Etot = 13.7667 EKtot = 175.1765 EPtot = -161.4098 BOND = 49.8319 ANGLE = 146.6155 DIHED = 114.5334 1-4 NB = 36.9710 1-4 EEL = 569.1423 VDWAALS = -55.9646 EELEC = -675.8408 EGB = -356.1794 RESTRAINT = 9.4809 EAMBER (non-restraint) = -170.8907 ------------------------------------------------------------------------------ NSTEP = 1010000 TIME(PS) = 5020.000 TEMP(K) = 308.62 PRESS = 0.0 Etot = 28.1589 EKtot = 182.7601 EPtot = -154.6012 BOND = 50.9742 ANGLE = 156.7512 DIHED = 115.4795 1-4 NB = 34.4524 1-4 EEL = 561.7106 VDWAALS = -56.8281 EELEC = -675.3047 EGB = -351.4013 RESTRAINT = 9.5650 EAMBER (non-restraint) = -164.1662 ------------------------------------------------------------------------------ NSTEP = 1020000 TIME(PS) = 5040.000 TEMP(K) = 291.23 PRESS = 0.0 Etot = -5.4055 EKtot = 172.4601 EPtot = -177.8655 BOND = 40.2849 ANGLE = 159.8046 DIHED = 100.8421 1-4 NB = 34.9383 1-4 EEL = 558.1000 VDWAALS = -64.9894 EELEC = -662.1661 EGB = -352.7247 RESTRAINT = 8.0450 EAMBER (non-restraint) = -185.9105 ------------------------------------------------------------------------------ NSTEP = 1030000 TIME(PS) = 5060.000 TEMP(K) = 299.92 PRESS = 0.0 Etot = 20.8950 EKtot = 177.6087 EPtot = -156.7137 BOND = 44.4977 ANGLE = 151.5683 DIHED = 113.5273 1-4 NB = 39.2053 1-4 EEL = 551.7526 VDWAALS = -54.0383 EELEC = -661.1606 EGB = -356.3849 RESTRAINT = 14.3189 EAMBER (non-restraint) = -171.0326 ------------------------------------------------------------------------------ NSTEP = 1040000 TIME(PS) = 5080.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = 31.5113 EKtot = 188.9642 EPtot = -157.4529 BOND = 51.3171 ANGLE = 145.5976 DIHED = 122.3776 1-4 NB = 34.0048 1-4 EEL = 570.0315 VDWAALS = -58.7532 EELEC = -666.7611 EGB = -365.0148 RESTRAINT = 9.7477 EAMBER (non-restraint) = -167.2006 ------------------------------------------------------------------------------ NSTEP = 1050000 TIME(PS) = 5100.000 TEMP(K) = 331.77 PRESS = 0.0 Etot = 9.3110 EKtot = 196.4708 EPtot = -187.1598 BOND = 40.8493 ANGLE = 142.1384 DIHED = 110.8325 1-4 NB = 32.9640 1-4 EEL = 562.3559 VDWAALS = -61.5851 EELEC = -653.5604 EGB = -373.7330 RESTRAINT = 12.5785 EAMBER (non-restraint) = -199.7383 ------------------------------------------------------------------------------ NSTEP = 1060000 TIME(PS) = 5120.000 TEMP(K) = 291.32 PRESS = 0.0 Etot = 10.2753 EKtot = 172.5159 EPtot = -162.2406 BOND = 54.6985 ANGLE = 147.8963 DIHED = 114.3943 1-4 NB = 31.0067 1-4 EEL = 565.1307 VDWAALS = -57.7811 EELEC = -658.2810 EGB = -368.2461 RESTRAINT = 8.9413 EAMBER (non-restraint) = -171.1818 ------------------------------------------------------------------------------ NSTEP = 1070000 TIME(PS) = 5140.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = 20.0267 EKtot = 188.8873 EPtot = -168.8606 BOND = 50.3721 ANGLE = 163.9248 DIHED = 108.7230 1-4 NB = 32.2417 1-4 EEL = 557.0679 VDWAALS = -64.8369 EELEC = -673.8366 EGB = -351.1649 RESTRAINT = 8.6482 EAMBER (non-restraint) = -177.5088 ------------------------------------------------------------------------------ NSTEP = 1080000 TIME(PS) = 5160.000 TEMP(K) = 333.97 PRESS = 0.0 Etot = 32.1290 EKtot = 197.7718 EPtot = -165.6428 BOND = 55.7899 ANGLE = 158.6654 DIHED = 103.7064 1-4 NB = 30.4462 1-4 EEL = 559.8135 VDWAALS = -58.9787 EELEC = -665.1708 EGB = -359.2486 RESTRAINT = 9.3340 EAMBER (non-restraint) = -174.9767 ------------------------------------------------------------------------------ NSTEP = 1090000 TIME(PS) = 5180.000 TEMP(K) = 282.80 PRESS = 0.0 Etot = 7.6653 EKtot = 167.4672 EPtot = -159.8019 BOND = 55.0381 ANGLE = 155.2416 DIHED = 107.1484 1-4 NB = 31.3375 1-4 EEL = 564.3979 VDWAALS = -55.7643 EELEC = -660.6050 EGB = -369.6210 RESTRAINT = 13.0249 EAMBER (non-restraint) = -172.8268 ------------------------------------------------------------------------------ NSTEP = 1100000 TIME(PS) = 5200.000 TEMP(K) = 262.08 PRESS = 0.0 Etot = -25.7101 EKtot = 155.2020 EPtot = -180.9121 BOND = 42.5486 ANGLE = 135.6884 DIHED = 107.6037 1-4 NB = 40.1355 1-4 EEL = 568.8729 VDWAALS = -60.6291 EELEC = -671.0089 EGB = -354.0633 RESTRAINT = 9.9400 EAMBER (non-restraint) = -190.8521 ------------------------------------------------------------------------------ NSTEP = 1110000 TIME(PS) = 5220.000 TEMP(K) = 310.66 PRESS = 0.0 Etot = 0.1553 EKtot = 183.9701 EPtot = -183.8148 BOND = 42.3299 ANGLE = 148.4064 DIHED = 106.7797 1-4 NB = 29.5327 1-4 EEL = 563.3731 VDWAALS = -62.6642 EELEC = -664.9994 EGB = -356.1002 RESTRAINT = 9.5272 EAMBER (non-restraint) = -193.3421 ------------------------------------------------------------------------------ NSTEP = 1120000 TIME(PS) = 5240.000 TEMP(K) = 295.60 PRESS = 0.0 Etot = 6.7362 EKtot = 175.0488 EPtot = -168.3126 BOND = 58.9659 ANGLE = 148.5973 DIHED = 108.9628 1-4 NB = 34.3564 1-4 EEL = 555.1183 VDWAALS = -65.1117 EELEC = -660.9707 EGB = -356.7106 RESTRAINT = 8.4797 EAMBER (non-restraint) = -176.7922 ------------------------------------------------------------------------------ NSTEP = 1130000 TIME(PS) = 5260.000 TEMP(K) = 282.35 PRESS = 0.0 Etot = 9.2710 EKtot = 167.2013 EPtot = -157.9303 BOND = 53.8487 ANGLE = 154.2162 DIHED = 108.5904 1-4 NB = 34.4631 1-4 EEL = 574.4444 VDWAALS = -57.7178 EELEC = -682.7812 EGB = -354.5135 RESTRAINT = 11.5193 EAMBER (non-restraint) = -169.4496 ------------------------------------------------------------------------------ NSTEP = 1140000 TIME(PS) = 5280.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = 26.1645 EKtot = 179.5470 EPtot = -153.3825 BOND = 52.2137 ANGLE = 153.3918 DIHED = 114.6483 1-4 NB = 36.3948 1-4 EEL = 571.7555 VDWAALS = -58.1128 EELEC = -690.7595 EGB = -343.8469 RESTRAINT = 10.9327 EAMBER (non-restraint) = -164.3152 ------------------------------------------------------------------------------ NSTEP = 1150000 TIME(PS) = 5300.000 TEMP(K) = 296.28 PRESS = 0.0 Etot = -4.2844 EKtot = 175.4521 EPtot = -179.7365 BOND = 46.1067 ANGLE = 146.8536 DIHED = 101.1670 1-4 NB = 31.2540 1-4 EEL = 567.5167 VDWAALS = -60.3687 EELEC = -668.7129 EGB = -355.3939 RESTRAINT = 11.8411 EAMBER (non-restraint) = -191.5776 ------------------------------------------------------------------------------ NSTEP = 1160000 TIME(PS) = 5320.000 TEMP(K) = 299.25 PRESS = 0.0 Etot = -18.6911 EKtot = 177.2091 EPtot = -195.9002 BOND = 40.0439 ANGLE = 135.3564 DIHED = 100.1338 1-4 NB = 37.3226 1-4 EEL = 565.7533 VDWAALS = -59.0670 EELEC = -673.1634 EGB = -355.3163 RESTRAINT = 13.0365 EAMBER (non-restraint) = -208.9367 ------------------------------------------------------------------------------ NSTEP = 1170000 TIME(PS) = 5340.000 TEMP(K) = 280.33 PRESS = 0.0 Etot = 19.0383 EKtot = 166.0088 EPtot = -146.9706 BOND = 59.1861 ANGLE = 165.2177 DIHED = 106.9555 1-4 NB = 31.3780 1-4 EEL = 568.2652 VDWAALS = -61.7126 EELEC = -670.2524 EGB = -356.2564 RESTRAINT = 10.2484 EAMBER (non-restraint) = -157.2189 ------------------------------------------------------------------------------ NSTEP = 1180000 TIME(PS) = 5360.000 TEMP(K) = 311.24 PRESS = 0.0 Etot = 27.5828 EKtot = 184.3119 EPtot = -156.7292 BOND = 41.2281 ANGLE = 167.3690 DIHED = 115.4827 1-4 NB = 34.7454 1-4 EEL = 571.7659 VDWAALS = -63.2503 EELEC = -708.1615 EGB = -330.0722 RESTRAINT = 14.1637 EAMBER (non-restraint) = -170.8929 ------------------------------------------------------------------------------ NSTEP = 1190000 TIME(PS) = 5380.000 TEMP(K) = 273.52 PRESS = 0.0 Etot = 6.2250 EKtot = 161.9766 EPtot = -155.7516 BOND = 54.3351 ANGLE = 156.5639 DIHED = 113.4192 1-4 NB = 31.8447 1-4 EEL = 570.0184 VDWAALS = -61.1945 EELEC = -670.8053 EGB = -357.6940 RESTRAINT = 7.7609 EAMBER (non-restraint) = -163.5125 ------------------------------------------------------------------------------ NSTEP = 1200000 TIME(PS) = 5400.000 TEMP(K) = 307.33 PRESS = 0.0 Etot = 1.1184 EKtot = 181.9976 EPtot = -180.8792 BOND = 58.2069 ANGLE = 140.1647 DIHED = 105.9412 1-4 NB = 28.8900 1-4 EEL = 566.0052 VDWAALS = -58.3100 EELEC = -687.0245 EGB = -349.1726 RESTRAINT = 14.4198 EAMBER (non-restraint) = -195.2990 ------------------------------------------------------------------------------ NSTEP = 1210000 TIME(PS) = 5420.000 TEMP(K) = 306.50 PRESS = 0.0 Etot = 20.6495 EKtot = 181.5045 EPtot = -160.8549 BOND = 49.3153 ANGLE = 146.4129 DIHED = 114.8147 1-4 NB = 34.6736 1-4 EEL = 570.7704 VDWAALS = -57.0812 EELEC = -682.3597 EGB = -349.1307 RESTRAINT = 11.7297 EAMBER (non-restraint) = -172.5846 ------------------------------------------------------------------------------ NSTEP = 1220000 TIME(PS) = 5440.000 TEMP(K) = 340.62 PRESS = 0.0 Etot = 29.8746 EKtot = 201.7066 EPtot = -171.8320 BOND = 62.8610 ANGLE = 138.6830 DIHED = 111.3115 1-4 NB = 32.7390 1-4 EEL = 560.0348 VDWAALS = -61.0730 EELEC = -663.4680 EGB = -363.7639 RESTRAINT = 10.8436 EAMBER (non-restraint) = -182.6756 ------------------------------------------------------------------------------ NSTEP = 1230000 TIME(PS) = 5460.000 TEMP(K) = 293.79 PRESS = 0.0 Etot = -8.2998 EKtot = 173.9767 EPtot = -182.2764 BOND = 37.3871 ANGLE = 155.8100 DIHED = 111.6706 1-4 NB = 33.2336 1-4 EEL = 567.0253 VDWAALS = -66.4845 EELEC = -677.5334 EGB = -353.1524 RESTRAINT = 9.7673 EAMBER (non-restraint) = -192.0437 ------------------------------------------------------------------------------ NSTEP = 1240000 TIME(PS) = 5480.000 TEMP(K) = 278.87 PRESS = 0.0 Etot = -14.5415 EKtot = 165.1404 EPtot = -179.6819 BOND = 40.9618 ANGLE = 144.8916 DIHED = 105.6330 1-4 NB = 34.2593 1-4 EEL = 568.8039 VDWAALS = -59.1929 EELEC = -671.0617 EGB = -356.1149 RESTRAINT = 12.1380 EAMBER (non-restraint) = -191.8199 ------------------------------------------------------------------------------ NSTEP = 1250000 TIME(PS) = 5500.000 TEMP(K) = 283.48 PRESS = 0.0 Etot = 7.2826 EKtot = 167.8738 EPtot = -160.5912 BOND = 63.1464 ANGLE = 155.1529 DIHED = 105.1337 1-4 NB = 31.1485 1-4 EEL = 565.7715 VDWAALS = -59.3361 EELEC = -666.9163 EGB = -365.2434 RESTRAINT = 10.5515 EAMBER (non-restraint) = -171.1427 ------------------------------------------------------------------------------ NSTEP = 1260000 TIME(PS) = 5520.000 TEMP(K) = 289.93 PRESS = 0.0 Etot = -7.3425 EKtot = 171.6930 EPtot = -179.0354 BOND = 48.4465 ANGLE = 150.3161 DIHED = 102.6758 1-4 NB = 31.2714 1-4 EEL = 560.0372 VDWAALS = -57.4327 EELEC = -667.6256 EGB = -356.2901 RESTRAINT = 9.5660 EAMBER (non-restraint) = -188.6014 ------------------------------------------------------------------------------ NSTEP = 1270000 TIME(PS) = 5540.000 TEMP(K) = 314.29 PRESS = 0.0 Etot = 13.2865 EKtot = 186.1177 EPtot = -172.8312 BOND = 40.1015 ANGLE = 143.4733 DIHED = 117.6811 1-4 NB = 35.5297 1-4 EEL = 578.5715 VDWAALS = -62.3178 EELEC = -683.0553 EGB = -350.8166 RESTRAINT = 8.0015 EAMBER (non-restraint) = -180.8327 ------------------------------------------------------------------------------ NSTEP = 1280000 TIME(PS) = 5560.000 TEMP(K) = 266.69 PRESS = 0.0 Etot = -21.7005 EKtot = 157.9305 EPtot = -179.6310 BOND = 38.1396 ANGLE = 146.2763 DIHED = 109.3232 1-4 NB = 34.5743 1-4 EEL = 563.7094 VDWAALS = -59.5281 EELEC = -666.5492 EGB = -357.0084 RESTRAINT = 11.4321 EAMBER (non-restraint) = -191.0631 ------------------------------------------------------------------------------ NSTEP = 1290000 TIME(PS) = 5580.000 TEMP(K) = 294.12 PRESS = 0.0 Etot = 7.9379 EKtot = 174.1739 EPtot = -166.2360 BOND = 50.7293 ANGLE = 149.3412 DIHED = 107.3833 1-4 NB = 33.2242 1-4 EEL = 572.8585 VDWAALS = -57.5696 EELEC = -665.0860 EGB = -371.2232 RESTRAINT = 14.1063 EAMBER (non-restraint) = -180.3423 ------------------------------------------------------------------------------ NSTEP = 1300000 TIME(PS) = 5600.000 TEMP(K) = 294.56 PRESS = 0.0 Etot = -2.3804 EKtot = 174.4312 EPtot = -176.8115 BOND = 52.7468 ANGLE = 158.7491 DIHED = 97.9208 1-4 NB = 30.6107 1-4 EEL = 567.5908 VDWAALS = -65.3442 EELEC = -667.9236 EGB = -361.4686 RESTRAINT = 10.3068 EAMBER (non-restraint) = -187.1183 ------------------------------------------------------------------------------ NSTEP = 1310000 TIME(PS) = 5620.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -2.9066 EKtot = 178.5848 EPtot = -181.4914 BOND = 42.5111 ANGLE = 148.1523 DIHED = 102.5199 1-4 NB = 36.1380 1-4 EEL = 565.7594 VDWAALS = -59.7465 EELEC = -665.6132 EGB = -362.7414 RESTRAINT = 11.5290 EAMBER (non-restraint) = -193.0204 ------------------------------------------------------------------------------ NSTEP = 1320000 TIME(PS) = 5640.000 TEMP(K) = 336.77 PRESS = 0.0 Etot = 33.8648 EKtot = 199.4298 EPtot = -165.5651 BOND = 49.5298 ANGLE = 146.8697 DIHED = 115.9553 1-4 NB = 36.2353 1-4 EEL = 574.9276 VDWAALS = -63.3330 EELEC = -676.8791 EGB = -361.8671 RESTRAINT = 12.9966 EAMBER (non-restraint) = -178.5616 ------------------------------------------------------------------------------ NSTEP = 1330000 TIME(PS) = 5660.000 TEMP(K) = 294.27 PRESS = 0.0 Etot = 4.8070 EKtot = 174.2610 EPtot = -169.4540 BOND = 52.2187 ANGLE = 153.4008 DIHED = 100.1734 1-4 NB = 32.1774 1-4 EEL = 578.6926 VDWAALS = -63.1638 EELEC = -680.8028 EGB = -353.1992 RESTRAINT = 11.0488 EAMBER (non-restraint) = -180.5028 ------------------------------------------------------------------------------ NSTEP = 1340000 TIME(PS) = 5680.000 TEMP(K) = 315.32 PRESS = 0.0 Etot = 16.5759 EKtot = 186.7290 EPtot = -170.1531 BOND = 50.9412 ANGLE = 171.4679 DIHED = 100.6180 1-4 NB = 29.1881 1-4 EEL = 560.1142 VDWAALS = -62.7455 EELEC = -657.4749 EGB = -369.2608 RESTRAINT = 6.9988 EAMBER (non-restraint) = -177.1518 ------------------------------------------------------------------------------ NSTEP = 1350000 TIME(PS) = 5700.000 TEMP(K) = 315.44 PRESS = 0.0 Etot = 7.9002 EKtot = 186.7953 EPtot = -178.8951 BOND = 50.5847 ANGLE = 147.5109 DIHED = 107.9537 1-4 NB = 28.6554 1-4 EEL = 555.1855 VDWAALS = -61.6614 EELEC = -668.7845 EGB = -347.8612 RESTRAINT = 9.5218 EAMBER (non-restraint) = -188.4169 ------------------------------------------------------------------------------ NSTEP = 1360000 TIME(PS) = 5720.000 TEMP(K) = 294.50 PRESS = 0.0 Etot = 24.3676 EKtot = 174.3988 EPtot = -150.0312 BOND = 56.0192 ANGLE = 152.2271 DIHED = 112.7367 1-4 NB = 35.1602 1-4 EEL = 574.7140 VDWAALS = -59.4019 EELEC = -692.7856 EGB = -340.4047 RESTRAINT = 11.7038 EAMBER (non-restraint) = -161.7350 ------------------------------------------------------------------------------ NSTEP = 1370000 TIME(PS) = 5740.000 TEMP(K) = 299.91 PRESS = 0.0 Etot = 16.9335 EKtot = 177.6022 EPtot = -160.6688 BOND = 49.1728 ANGLE = 156.6514 DIHED = 116.6702 1-4 NB = 32.2987 1-4 EEL = 566.4944 VDWAALS = -60.9990 EELEC = -673.7601 EGB = -358.0084 RESTRAINT = 10.8114 EAMBER (non-restraint) = -171.4801 ------------------------------------------------------------------------------ NSTEP = 1380000 TIME(PS) = 5760.000 TEMP(K) = 287.64 PRESS = 0.0 Etot = -8.0757 EKtot = 170.3331 EPtot = -178.4088 BOND = 43.5526 ANGLE = 142.0394 DIHED = 104.8299 1-4 NB = 38.7183 1-4 EEL = 568.7273 VDWAALS = -57.4193 EELEC = -686.1561 EGB = -341.9759 RESTRAINT = 9.2750 EAMBER (non-restraint) = -187.6838 ------------------------------------------------------------------------------ NSTEP = 1390000 TIME(PS) = 5780.000 TEMP(K) = 289.32 PRESS = 0.0 Etot = 6.4362 EKtot = 171.3282 EPtot = -164.8921 BOND = 49.1181 ANGLE = 151.6654 DIHED = 101.3722 1-4 NB = 36.6079 1-4 EEL = 572.3646 VDWAALS = -60.2689 EELEC = -671.0070 EGB = -352.6988 RESTRAINT = 7.9546 EAMBER (non-restraint) = -172.8467 ------------------------------------------------------------------------------ NSTEP = 1400000 TIME(PS) = 5800.000 TEMP(K) = 299.48 PRESS = 0.0 Etot = 12.1604 EKtot = 177.3451 EPtot = -165.1847 BOND = 54.1150 ANGLE = 158.1702 DIHED = 109.3788 1-4 NB = 29.2848 1-4 EEL = 569.4534 VDWAALS = -61.4494 EELEC = -675.1421 EGB = -358.8436 RESTRAINT = 9.8482 EAMBER (non-restraint) = -175.0329 ------------------------------------------------------------------------------ NSTEP = 1410000 TIME(PS) = 5820.000 TEMP(K) = 300.01 PRESS = 0.0 Etot = -0.0205 EKtot = 177.6599 EPtot = -177.6803 BOND = 45.4958 ANGLE = 153.5764 DIHED = 103.3033 1-4 NB = 30.6121 1-4 EEL = 565.6364 VDWAALS = -61.9487 EELEC = -666.2783 EGB = -358.1799 RESTRAINT = 10.1024 EAMBER (non-restraint) = -187.7827 ------------------------------------------------------------------------------ NSTEP = 1420000 TIME(PS) = 5840.000 TEMP(K) = 284.43 PRESS = 0.0 Etot = 1.7405 EKtot = 168.4346 EPtot = -166.6941 BOND = 56.2444 ANGLE = 152.9049 DIHED = 110.7539 1-4 NB = 28.6446 1-4 EEL = 560.1816 VDWAALS = -55.0349 EELEC = -654.8198 EGB = -374.7573 RESTRAINT = 9.1884 EAMBER (non-restraint) = -175.8825 ------------------------------------------------------------------------------ NSTEP = 1430000 TIME(PS) = 5860.000 TEMP(K) = 289.58 PRESS = 0.0 Etot = 4.5043 EKtot = 171.4832 EPtot = -166.9790 BOND = 59.8985 ANGLE = 150.4337 DIHED = 105.8673 1-4 NB = 32.1496 1-4 EEL = 567.2139 VDWAALS = -58.2477 EELEC = -680.9480 EGB = -353.0387 RESTRAINT = 9.6924 EAMBER (non-restraint) = -176.6714 ------------------------------------------------------------------------------ NSTEP = 1440000 TIME(PS) = 5880.000 TEMP(K) = 307.91 PRESS = 0.0 Etot = 22.8343 EKtot = 182.3389 EPtot = -159.5045 BOND = 52.4496 ANGLE = 162.4780 DIHED = 109.8992 1-4 NB = 34.5695 1-4 EEL = 563.9804 VDWAALS = -59.6347 EELEC = -676.6412 EGB = -354.0319 RESTRAINT = 7.4266 EAMBER (non-restraint) = -166.9311 ------------------------------------------------------------------------------ NSTEP = 1450000 TIME(PS) = 5900.000 TEMP(K) = 296.48 PRESS = 0.0 Etot = 5.6230 EKtot = 175.5721 EPtot = -169.9490 BOND = 45.8858 ANGLE = 151.9275 DIHED = 104.5009 1-4 NB = 32.2302 1-4 EEL = 569.5081 VDWAALS = -61.1425 EELEC = -668.8503 EGB = -355.7578 RESTRAINT = 11.7492 EAMBER (non-restraint) = -181.6982 ------------------------------------------------------------------------------ NSTEP = 1460000 TIME(PS) = 5920.000 TEMP(K) = 334.11 PRESS = 0.0 Etot = 18.8629 EKtot = 197.8525 EPtot = -178.9896 BOND = 41.1452 ANGLE = 152.2128 DIHED = 109.2946 1-4 NB = 31.3640 1-4 EEL = 559.1145 VDWAALS = -64.1851 EELEC = -656.2254 EGB = -361.9406 RESTRAINT = 10.2304 EAMBER (non-restraint) = -189.2201 ------------------------------------------------------------------------------ NSTEP = 1470000 TIME(PS) = 5940.000 TEMP(K) = 355.34 PRESS = 0.0 Etot = 12.6293 EKtot = 210.4238 EPtot = -197.7945 BOND = 42.1809 ANGLE = 136.4416 DIHED = 105.1581 1-4 NB = 32.5588 1-4 EEL = 567.0172 VDWAALS = -60.7729 EELEC = -667.5981 EGB = -360.9880 RESTRAINT = 8.2080 EAMBER (non-restraint) = -206.0025 ------------------------------------------------------------------------------ NSTEP = 1480000 TIME(PS) = 5960.000 TEMP(K) = 295.58 PRESS = 0.0 Etot = 5.2000 EKtot = 175.0381 EPtot = -169.8381 BOND = 54.1199 ANGLE = 152.8370 DIHED = 105.1033 1-4 NB = 30.5168 1-4 EEL = 568.3267 VDWAALS = -59.2837 EELEC = -670.3598 EGB = -362.2606 RESTRAINT = 11.1622 EAMBER (non-restraint) = -181.0003 ------------------------------------------------------------------------------ NSTEP = 1490000 TIME(PS) = 5980.000 TEMP(K) = 283.56 PRESS = 0.0 Etot = -5.6153 EKtot = 167.9196 EPtot = -173.5349 BOND = 47.5507 ANGLE = 153.5695 DIHED = 110.5037 1-4 NB = 33.1755 1-4 EEL = 565.7781 VDWAALS = -63.9719 EELEC = -673.7722 EGB = -355.4071 RESTRAINT = 9.0389 EAMBER (non-restraint) = -182.5738 ------------------------------------------------------------------------------ NSTEP = 1500000 TIME(PS) = 6000.000 TEMP(K) = 311.45 PRESS = 0.0 Etot = 17.7614 EKtot = 184.4356 EPtot = -166.6743 BOND = 50.4294 ANGLE = 158.8148 DIHED = 111.7043 1-4 NB = 31.4369 1-4 EEL = 565.5912 VDWAALS = -58.4267 EELEC = -693.3139 EGB = -338.9145 RESTRAINT = 6.0043 EAMBER (non-restraint) = -172.6785 ------------------------------------------------------------------------------ NSTEP = 1510000 TIME(PS) = 6020.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = 25.3674 EKtot = 178.9260 EPtot = -153.5586 BOND = 54.5486 ANGLE = 167.1180 DIHED = 110.6334 1-4 NB = 34.2111 1-4 EEL = 563.0385 VDWAALS = -61.9030 EELEC = -662.6994 EGB = -367.2576 RESTRAINT = 8.7519 EAMBER (non-restraint) = -162.3105 ------------------------------------------------------------------------------ NSTEP = 1520000 TIME(PS) = 6040.000 TEMP(K) = 299.55 PRESS = 0.0 Etot = -2.5279 EKtot = 177.3894 EPtot = -179.9174 BOND = 44.3735 ANGLE = 148.5652 DIHED = 105.3812 1-4 NB = 37.1146 1-4 EEL = 565.5884 VDWAALS = -61.1055 EELEC = -672.3261 EGB = -358.1560 RESTRAINT = 10.6473 EAMBER (non-restraint) = -190.5647 ------------------------------------------------------------------------------ NSTEP = 1530000 TIME(PS) = 6060.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = 23.7044 EKtot = 188.9057 EPtot = -165.2013 BOND = 59.4052 ANGLE = 150.3184 DIHED = 107.0249 1-4 NB = 33.6081 1-4 EEL = 565.4459 VDWAALS = -60.4698 EELEC = -681.6284 EGB = -349.2646 RESTRAINT = 10.3591 EAMBER (non-restraint) = -175.5603 ------------------------------------------------------------------------------ NSTEP = 1540000 TIME(PS) = 6080.000 TEMP(K) = 316.52 PRESS = 0.0 Etot = 0.2144 EKtot = 187.4390 EPtot = -187.2245 BOND = 56.0591 ANGLE = 142.4319 DIHED = 108.9067 1-4 NB = 28.9262 1-4 EEL = 560.1041 VDWAALS = -60.8850 EELEC = -680.4419 EGB = -348.2625 RESTRAINT = 5.9368 EAMBER (non-restraint) = -193.1613 ------------------------------------------------------------------------------ NSTEP = 1550000 TIME(PS) = 6100.000 TEMP(K) = 278.92 PRESS = 0.0 Etot = -9.4102 EKtot = 165.1709 EPtot = -174.5811 BOND = 56.4812 ANGLE = 148.7954 DIHED = 104.2620 1-4 NB = 33.7979 1-4 EEL = 567.9207 VDWAALS = -65.4253 EELEC = -679.3174 EGB = -351.8968 RESTRAINT = 10.8013 EAMBER (non-restraint) = -185.3824 ------------------------------------------------------------------------------ NSTEP = 1560000 TIME(PS) = 6120.000 TEMP(K) = 304.51 PRESS = 0.0 Etot = 13.2460 EKtot = 180.3232 EPtot = -167.0772 BOND = 56.5926 ANGLE = 156.7012 DIHED = 108.6240 1-4 NB = 29.5441 1-4 EEL = 565.8664 VDWAALS = -66.0392 EELEC = -676.8074 EGB = -351.5565 RESTRAINT = 9.9978 EAMBER (non-restraint) = -177.0750 ------------------------------------------------------------------------------ NSTEP = 1570000 TIME(PS) = 6140.000 TEMP(K) = 325.16 PRESS = 0.0 Etot = 22.2005 EKtot = 192.5537 EPtot = -170.3531 BOND = 48.5151 ANGLE = 154.2419 DIHED = 110.5068 1-4 NB = 32.5374 1-4 EEL = 551.7101 VDWAALS = -57.2691 EELEC = -675.1159 EGB = -347.8457 RESTRAINT = 12.3662 EAMBER (non-restraint) = -182.7193 ------------------------------------------------------------------------------ NSTEP = 1580000 TIME(PS) = 6160.000 TEMP(K) = 316.06 PRESS = 0.0 Etot = 32.9368 EKtot = 187.1677 EPtot = -154.2309 BOND = 56.3929 ANGLE = 172.8236 DIHED = 105.2835 1-4 NB = 31.2044 1-4 EEL = 557.1527 VDWAALS = -56.6301 EELEC = -674.2316 EGB = -355.4099 RESTRAINT = 9.1836 EAMBER (non-restraint) = -163.4145 ------------------------------------------------------------------------------ NSTEP = 1590000 TIME(PS) = 6180.000 TEMP(K) = 260.13 PRESS = 0.0 Etot = -20.8972 EKtot = 154.0442 EPtot = -174.9414 BOND = 45.8333 ANGLE = 157.9547 DIHED = 107.4099 1-4 NB = 32.3077 1-4 EEL = 561.8825 VDWAALS = -63.6243 EELEC = -668.7651 EGB = -358.4259 RESTRAINT = 10.4858 EAMBER (non-restraint) = -185.4272 ------------------------------------------------------------------------------ NSTEP = 1600000 TIME(PS) = 6200.000 TEMP(K) = 275.57 PRESS = 0.0 Etot = 5.0298 EKtot = 163.1902 EPtot = -158.1605 BOND = 56.1107 ANGLE = 161.8833 DIHED = 117.9035 1-4 NB = 30.8538 1-4 EEL = 560.3217 VDWAALS = -62.5198 EELEC = -688.9220 EGB = -345.2490 RESTRAINT = 11.4573 EAMBER (non-restraint) = -169.6178 ------------------------------------------------------------------------------ NSTEP = 1610000 TIME(PS) = 6220.000 TEMP(K) = 321.06 PRESS = 0.0 Etot = 26.2524 EKtot = 190.1290 EPtot = -163.8766 BOND = 54.6130 ANGLE = 154.6332 DIHED = 103.7173 1-4 NB = 36.8475 1-4 EEL = 565.1174 VDWAALS = -57.5707 EELEC = -686.4838 EGB = -345.6851 RESTRAINT = 10.9345 EAMBER (non-restraint) = -174.8111 ------------------------------------------------------------------------------ NSTEP = 1620000 TIME(PS) = 6240.000 TEMP(K) = 307.63 PRESS = 0.0 Etot = 15.7401 EKtot = 182.1750 EPtot = -166.4349 BOND = 53.1600 ANGLE = 157.4488 DIHED = 112.3588 1-4 NB = 32.8225 1-4 EEL = 560.1627 VDWAALS = -64.3671 EELEC = -656.1899 EGB = -369.6562 RESTRAINT = 7.8256 EAMBER (non-restraint) = -174.2605 ------------------------------------------------------------------------------ NSTEP = 1630000 TIME(PS) = 6260.000 TEMP(K) = 318.34 PRESS = 0.0 Etot = 14.7406 EKtot = 188.5137 EPtot = -173.7732 BOND = 44.4908 ANGLE = 152.0975 DIHED = 107.3376 1-4 NB = 31.7391 1-4 EEL = 568.8722 VDWAALS = -59.8676 EELEC = -669.2597 EGB = -360.2357 RESTRAINT = 11.0525 EAMBER (non-restraint) = -184.8257 ------------------------------------------------------------------------------ NSTEP = 1640000 TIME(PS) = 6280.000 TEMP(K) = 290.97 PRESS = 0.0 Etot = 2.3375 EKtot = 172.3073 EPtot = -169.9698 BOND = 46.3840 ANGLE = 155.3318 DIHED = 112.1333 1-4 NB = 33.7464 1-4 EEL = 566.7834 VDWAALS = -57.9385 EELEC = -681.3759 EGB = -353.0661 RESTRAINT = 8.0319 EAMBER (non-restraint) = -178.0017 ------------------------------------------------------------------------------ NSTEP = 1650000 TIME(PS) = 6300.000 TEMP(K) = 320.69 PRESS = 0.0 Etot = 13.8559 EKtot = 189.9045 EPtot = -176.0486 BOND = 46.7949 ANGLE = 143.1870 DIHED = 113.3081 1-4 NB = 33.7460 1-4 EEL = 560.1741 VDWAALS = -61.2614 EELEC = -674.9624 EGB = -347.8519 RESTRAINT = 10.8169 EAMBER (non-restraint) = -186.8655 ------------------------------------------------------------------------------ NSTEP = 1660000 TIME(PS) = 6320.000 TEMP(K) = 291.80 PRESS = 0.0 Etot = -3.3784 EKtot = 172.7992 EPtot = -176.1776 BOND = 47.3877 ANGLE = 146.1012 DIHED = 116.4403 1-4 NB = 31.3443 1-4 EEL = 565.9694 VDWAALS = -65.0301 EELEC = -664.0229 EGB = -362.4267 RESTRAINT = 8.0593 EAMBER (non-restraint) = -184.2369 ------------------------------------------------------------------------------ NSTEP = 1670000 TIME(PS) = 6340.000 TEMP(K) = 289.74 PRESS = 0.0 Etot = -8.8285 EKtot = 171.5792 EPtot = -180.4077 BOND = 37.4729 ANGLE = 152.0216 DIHED = 112.2716 1-4 NB = 34.3744 1-4 EEL = 565.6155 VDWAALS = -65.8538 EELEC = -668.6805 EGB = -357.6069 RESTRAINT = 9.9774 EAMBER (non-restraint) = -190.3850 ------------------------------------------------------------------------------ NSTEP = 1680000 TIME(PS) = 6360.000 TEMP(K) = 270.12 PRESS = 0.0 Etot = -23.0246 EKtot = 159.9599 EPtot = -182.9845 BOND = 47.2361 ANGLE = 155.5848 DIHED = 104.3379 1-4 NB = 31.3415 1-4 EEL = 568.6271 VDWAALS = -62.7420 EELEC = -676.3453 EGB = -358.4714 RESTRAINT = 7.4468 EAMBER (non-restraint) = -190.4313 ------------------------------------------------------------------------------ NSTEP = 1690000 TIME(PS) = 6380.000 TEMP(K) = 283.52 PRESS = 0.0 Etot = 16.3542 EKtot = 167.8950 EPtot = -151.5408 BOND = 51.7653 ANGLE = 165.0670 DIHED = 110.7412 1-4 NB = 37.6240 1-4 EEL = 564.6490 VDWAALS = -61.0075 EELEC = -657.9823 EGB = -369.7127 RESTRAINT = 7.3153 EAMBER (non-restraint) = -158.8561 ------------------------------------------------------------------------------ NSTEP = 1700000 TIME(PS) = 6400.000 TEMP(K) = 257.94 PRESS = 0.0 Etot = -15.9878 EKtot = 152.7499 EPtot = -168.7377 BOND = 47.0190 ANGLE = 160.0857 DIHED = 115.2697 1-4 NB = 31.3695 1-4 EEL = 564.0590 VDWAALS = -61.5018 EELEC = -670.5944 EGB = -360.5430 RESTRAINT = 6.0986 EAMBER (non-restraint) = -174.8363 ------------------------------------------------------------------------------ NSTEP = 1710000 TIME(PS) = 6420.000 TEMP(K) = 328.89 PRESS = 0.0 Etot = 27.5943 EKtot = 194.7661 EPtot = -167.1718 BOND = 46.3133 ANGLE = 159.5721 DIHED = 102.5244 1-4 NB = 34.7182 1-4 EEL = 576.7412 VDWAALS = -60.3299 EELEC = -676.8210 EGB = -356.2695 RESTRAINT = 6.3795 EAMBER (non-restraint) = -173.5512 ------------------------------------------------------------------------------ NSTEP = 1720000 TIME(PS) = 6440.000 TEMP(K) = 278.88 PRESS = 0.0 Etot = -0.6902 EKtot = 165.1481 EPtot = -165.8383 BOND = 50.5764 ANGLE = 156.7387 DIHED = 106.6673 1-4 NB = 31.8384 1-4 EEL = 569.9747 VDWAALS = -61.8511 EELEC = -662.2013 EGB = -365.7199 RESTRAINT = 8.1383 EAMBER (non-restraint) = -173.9766 ------------------------------------------------------------------------------ NSTEP = 1730000 TIME(PS) = 6460.000 TEMP(K) = 288.61 PRESS = 0.0 Etot = -3.1810 EKtot = 170.9107 EPtot = -174.0917 BOND = 42.5175 ANGLE = 146.8018 DIHED = 116.4843 1-4 NB = 37.9353 1-4 EEL = 564.0743 VDWAALS = -61.0276 EELEC = -689.4926 EGB = -340.1015 RESTRAINT = 8.7169 EAMBER (non-restraint) = -182.8086 ------------------------------------------------------------------------------ NSTEP = 1740000 TIME(PS) = 6480.000 TEMP(K) = 289.48 PRESS = 0.0 Etot = -15.5384 EKtot = 171.4252 EPtot = -186.9636 BOND = 41.3073 ANGLE = 142.0360 DIHED = 110.0570 1-4 NB = 35.7691 1-4 EEL = 570.2854 VDWAALS = -64.5171 EELEC = -692.6883 EGB = -338.4567 RESTRAINT = 9.2438 EAMBER (non-restraint) = -196.2074 ------------------------------------------------------------------------------ NSTEP = 1750000 TIME(PS) = 6500.000 TEMP(K) = 295.68 PRESS = 0.0 Etot = -2.2194 EKtot = 175.0967 EPtot = -177.3161 BOND = 54.7682 ANGLE = 139.0222 DIHED = 115.8119 1-4 NB = 30.9532 1-4 EEL = 574.1143 VDWAALS = -59.9827 EELEC = -687.5411 EGB = -354.3300 RESTRAINT = 9.8680 EAMBER (non-restraint) = -187.1841 ------------------------------------------------------------------------------ NSTEP = 1760000 TIME(PS) = 6520.000 TEMP(K) = 305.87 PRESS = 0.0 Etot = -0.0132 EKtot = 181.1289 EPtot = -181.1421 BOND = 41.1937 ANGLE = 148.7185 DIHED = 108.3955 1-4 NB = 39.5518 1-4 EEL = 571.9573 VDWAALS = -65.5468 EELEC = -671.6352 EGB = -361.6113 RESTRAINT = 7.8345 EAMBER (non-restraint) = -188.9765 ------------------------------------------------------------------------------ NSTEP = 1770000 TIME(PS) = 6540.000 TEMP(K) = 288.00 PRESS = 0.0 Etot = 4.4476 EKtot = 170.5461 EPtot = -166.0985 BOND = 45.5665 ANGLE = 153.4883 DIHED = 112.7789 1-4 NB = 32.0323 1-4 EEL = 580.2344 VDWAALS = -63.7638 EELEC = -681.4443 EGB = -360.0696 RESTRAINT = 15.0787 EAMBER (non-restraint) = -181.1772 ------------------------------------------------------------------------------ NSTEP = 1780000 TIME(PS) = 6560.000 TEMP(K) = 288.43 PRESS = 0.0 Etot = 24.7866 EKtot = 170.8055 EPtot = -146.0188 BOND = 60.2268 ANGLE = 160.8343 DIHED = 113.0721 1-4 NB = 31.9216 1-4 EEL = 565.6995 VDWAALS = -54.1628 EELEC = -665.6342 EGB = -365.9193 RESTRAINT = 7.9432 EAMBER (non-restraint) = -153.9621 ------------------------------------------------------------------------------ NSTEP = 1790000 TIME(PS) = 6580.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = 4.1684 EKtot = 179.4596 EPtot = -175.2912 BOND = 55.6895 ANGLE = 163.0843 DIHED = 108.6618 1-4 NB = 27.6720 1-4 EEL = 551.8264 VDWAALS = -62.6503 EELEC = -666.5606 EGB = -360.5494 RESTRAINT = 7.5352 EAMBER (non-restraint) = -182.8263 ------------------------------------------------------------------------------ NSTEP = 1800000 TIME(PS) = 6600.000 TEMP(K) = 306.45 PRESS = 0.0 Etot = 20.8614 EKtot = 181.4716 EPtot = -160.6102 BOND = 46.9762 ANGLE = 155.9983 DIHED = 116.2070 1-4 NB = 33.5582 1-4 EEL = 556.0949 VDWAALS = -58.1126 EELEC = -662.5229 EGB = -359.8298 RESTRAINT = 11.0204 EAMBER (non-restraint) = -171.6307 ------------------------------------------------------------------------------ NSTEP = 1810000 TIME(PS) = 6620.000 TEMP(K) = 307.39 PRESS = 0.0 Etot = 27.3916 EKtot = 182.0289 EPtot = -154.6373 BOND = 44.6067 ANGLE = 157.8822 DIHED = 118.8092 1-4 NB = 40.2076 1-4 EEL = 574.9849 VDWAALS = -62.5358 EELEC = -675.0939 EGB = -366.0063 RESTRAINT = 12.5081 EAMBER (non-restraint) = -167.1454 ------------------------------------------------------------------------------ NSTEP = 1820000 TIME(PS) = 6640.000 TEMP(K) = 244.73 PRESS = 0.0 Etot = -16.2749 EKtot = 144.9269 EPtot = -161.2018 BOND = 50.3417 ANGLE = 160.6224 DIHED = 109.4895 1-4 NB = 36.2003 1-4 EEL = 568.6875 VDWAALS = -60.2321 EELEC = -674.0863 EGB = -359.8586 RESTRAINT = 7.6338 EAMBER (non-restraint) = -168.8356 ------------------------------------------------------------------------------ NSTEP = 1830000 TIME(PS) = 6660.000 TEMP(K) = 311.01 PRESS = 0.0 Etot = 18.7594 EKtot = 184.1741 EPtot = -165.4146 BOND = 50.3216 ANGLE = 154.2663 DIHED = 106.2703 1-4 NB = 35.5382 1-4 EEL = 565.5024 VDWAALS = -57.7332 EELEC = -665.7291 EGB = -363.5614 RESTRAINT = 9.7103 EAMBER (non-restraint) = -175.1250 ------------------------------------------------------------------------------ NSTEP = 1840000 TIME(PS) = 6680.000 TEMP(K) = 324.79 PRESS = 0.0 Etot = 9.9944 EKtot = 192.3378 EPtot = -182.3434 BOND = 54.4331 ANGLE = 150.7300 DIHED = 102.7022 1-4 NB = 32.8696 1-4 EEL = 570.1250 VDWAALS = -62.5534 EELEC = -672.2994 EGB = -366.8315 RESTRAINT = 8.4809 EAMBER (non-restraint) = -190.8243 ------------------------------------------------------------------------------ NSTEP = 1850000 TIME(PS) = 6700.000 TEMP(K) = 320.19 PRESS = 0.0 Etot = 13.9492 EKtot = 189.6107 EPtot = -175.6615 BOND = 46.5817 ANGLE = 148.1599 DIHED = 109.4838 1-4 NB = 34.8399 1-4 EEL = 569.1336 VDWAALS = -58.1142 EELEC = -672.0550 EGB = -361.8923 RESTRAINT = 8.2011 EAMBER (non-restraint) = -183.8626 ------------------------------------------------------------------------------ NSTEP = 1860000 TIME(PS) = 6720.000 TEMP(K) = 304.53 PRESS = 0.0 Etot = 11.1101 EKtot = 180.3354 EPtot = -169.2253 BOND = 51.1110 ANGLE = 157.7156 DIHED = 110.3579 1-4 NB = 31.1313 1-4 EEL = 561.3211 VDWAALS = -66.1267 EELEC = -667.0795 EGB = -359.6165 RESTRAINT = 11.9604 EAMBER (non-restraint) = -181.1857 ------------------------------------------------------------------------------ NSTEP = 1870000 TIME(PS) = 6740.000 TEMP(K) = 291.28 PRESS = 0.0 Etot = -2.6533 EKtot = 172.4893 EPtot = -175.1426 BOND = 53.1208 ANGLE = 156.0956 DIHED = 100.5258 1-4 NB = 32.7201 1-4 EEL = 558.3060 VDWAALS = -63.9699 EELEC = -676.3361 EGB = -348.9498 RESTRAINT = 13.3448 EAMBER (non-restraint) = -188.4874 ------------------------------------------------------------------------------ NSTEP = 1880000 TIME(PS) = 6760.000 TEMP(K) = 290.92 PRESS = 0.0 Etot = 8.9485 EKtot = 172.2765 EPtot = -163.3280 BOND = 42.2314 ANGLE = 157.2025 DIHED = 109.1770 1-4 NB = 35.6854 1-4 EEL = 569.2678 VDWAALS = -56.1887 EELEC = -677.7731 EGB = -352.8608 RESTRAINT = 9.9304 EAMBER (non-restraint) = -173.2584 ------------------------------------------------------------------------------ NSTEP = 1890000 TIME(PS) = 6780.000 TEMP(K) = 296.20 PRESS = 0.0 Etot = 5.2034 EKtot = 175.4037 EPtot = -170.2002 BOND = 46.1143 ANGLE = 147.4533 DIHED = 120.3943 1-4 NB = 34.1505 1-4 EEL = 568.3408 VDWAALS = -65.7176 EELEC = -679.2087 EGB = -352.8062 RESTRAINT = 11.0789 EAMBER (non-restraint) = -181.2792 ------------------------------------------------------------------------------ NSTEP = 1900000 TIME(PS) = 6800.000 TEMP(K) = 254.07 PRESS = 0.0 Etot = -14.2852 EKtot = 150.4549 EPtot = -164.7401 BOND = 45.6480 ANGLE = 151.6654 DIHED = 113.7813 1-4 NB = 36.3462 1-4 EEL = 575.0358 VDWAALS = -63.4099 EELEC = -684.7642 EGB = -351.9790 RESTRAINT = 12.9362 EAMBER (non-restraint) = -177.6763 ------------------------------------------------------------------------------ NSTEP = 1910000 TIME(PS) = 6820.000 TEMP(K) = 309.99 PRESS = 0.0 Etot = -9.1336 EKtot = 183.5694 EPtot = -192.7030 BOND = 41.2690 ANGLE = 142.8977 DIHED = 105.5635 1-4 NB = 33.9917 1-4 EEL = 564.6575 VDWAALS = -63.2224 EELEC = -673.6468 EGB = -353.1070 RESTRAINT = 8.8939 EAMBER (non-restraint) = -201.5969 ------------------------------------------------------------------------------ NSTEP = 1920000 TIME(PS) = 6840.000 TEMP(K) = 361.92 PRESS = 0.0 Etot = 31.6853 EKtot = 214.3220 EPtot = -182.6367 BOND = 41.3503 ANGLE = 149.7246 DIHED = 107.4242 1-4 NB = 34.4371 1-4 EEL = 568.1344 VDWAALS = -63.7157 EELEC = -669.7398 EGB = -363.1520 RESTRAINT = 12.9001 EAMBER (non-restraint) = -195.5369 ------------------------------------------------------------------------------ NSTEP = 1930000 TIME(PS) = 6860.000 TEMP(K) = 289.97 PRESS = 0.0 Etot = -2.0239 EKtot = 171.7132 EPtot = -173.7371 BOND = 43.0054 ANGLE = 157.1186 DIHED = 105.4463 1-4 NB = 35.9591 1-4 EEL = 571.1211 VDWAALS = -62.4692 EELEC = -676.3923 EGB = -357.5753 RESTRAINT = 10.0491 EAMBER (non-restraint) = -183.7862 ------------------------------------------------------------------------------ NSTEP = 1940000 TIME(PS) = 6880.000 TEMP(K) = 261.17 PRESS = 0.0 Etot = -13.0552 EKtot = 154.6604 EPtot = -167.7156 BOND = 51.3495 ANGLE = 151.7134 DIHED = 106.4358 1-4 NB = 35.5420 1-4 EEL = 565.4680 VDWAALS = -62.9132 EELEC = -671.5992 EGB = -355.7244 RESTRAINT = 12.0126 EAMBER (non-restraint) = -179.7281 ------------------------------------------------------------------------------ NSTEP = 1950000 TIME(PS) = 6900.000 TEMP(K) = 285.85 PRESS = 0.0 Etot = 5.1140 EKtot = 169.2737 EPtot = -164.1597 BOND = 55.0912 ANGLE = 150.9210 DIHED = 111.6908 1-4 NB = 31.0490 1-4 EEL = 569.8452 VDWAALS = -60.2995 EELEC = -668.7329 EGB = -363.1579 RESTRAINT = 9.4334 EAMBER (non-restraint) = -173.5931 ------------------------------------------------------------------------------ NSTEP = 1960000 TIME(PS) = 6920.000 TEMP(K) = 290.55 PRESS = 0.0 Etot = -9.3707 EKtot = 172.0616 EPtot = -181.4323 BOND = 45.3446 ANGLE = 145.3864 DIHED = 100.5921 1-4 NB = 35.2837 1-4 EEL = 566.2438 VDWAALS = -55.6607 EELEC = -677.6964 EGB = -353.7361 RESTRAINT = 12.8102 EAMBER (non-restraint) = -194.2425 ------------------------------------------------------------------------------ NSTEP = 1970000 TIME(PS) = 6940.000 TEMP(K) = 316.68 PRESS = 0.0 Etot = 20.6589 EKtot = 187.5335 EPtot = -166.8746 BOND = 47.2302 ANGLE = 146.7674 DIHED = 118.5135 1-4 NB = 40.9641 1-4 EEL = 571.0927 VDWAALS = -59.9745 EELEC = -671.3905 EGB = -367.8935 RESTRAINT = 7.8160 EAMBER (non-restraint) = -174.6906 ------------------------------------------------------------------------------ NSTEP = 1980000 TIME(PS) = 6960.000 TEMP(K) = 292.26 PRESS = 0.0 Etot = 4.7036 EKtot = 173.0696 EPtot = -168.3660 BOND = 41.6482 ANGLE = 152.7749 DIHED = 110.2890 1-4 NB = 38.1814 1-4 EEL = 563.2496 VDWAALS = -58.1534 EELEC = -675.2763 EGB = -352.7550 RESTRAINT = 11.6755 EAMBER (non-restraint) = -180.0415 ------------------------------------------------------------------------------ NSTEP = 1990000 TIME(PS) = 6980.000 TEMP(K) = 309.39 PRESS = 0.0 Etot = 18.1763 EKtot = 183.2128 EPtot = -165.0365 BOND = 56.4806 ANGLE = 146.5681 DIHED = 112.3545 1-4 NB = 33.5099 1-4 EEL = 562.8731 VDWAALS = -63.6485 EELEC = -680.9077 EGB = -345.3491 RESTRAINT = 13.0826 EAMBER (non-restraint) = -178.1191 ------------------------------------------------------------------------------ NSTEP = 2000000 TIME(PS) = 7000.000 TEMP(K) = 311.93 PRESS = 0.0 Etot = 11.4427 EKtot = 184.7173 EPtot = -173.2747 BOND = 43.5726 ANGLE = 159.2634 DIHED = 103.0753 1-4 NB = 32.9903 1-4 EEL = 573.3366 VDWAALS = -57.3501 EELEC = -687.0317 EGB = -352.2289 RESTRAINT = 11.0978 EAMBER (non-restraint) = -184.3725 ------------------------------------------------------------------------------ NSTEP = 2010000 TIME(PS) = 7020.000 TEMP(K) = 305.15 PRESS = 0.0 Etot = 8.4546 EKtot = 180.7056 EPtot = -172.2510 BOND = 43.1552 ANGLE = 166.8249 DIHED = 102.4499 1-4 NB = 31.2762 1-4 EEL = 561.4757 VDWAALS = -62.5147 EELEC = -663.2563 EGB = -363.1172 RESTRAINT = 11.4552 EAMBER (non-restraint) = -183.7062 ------------------------------------------------------------------------------ NSTEP = 2020000 TIME(PS) = 7040.000 TEMP(K) = 273.99 PRESS = 0.0 Etot = -9.9972 EKtot = 162.2500 EPtot = -172.2472 BOND = 46.8824 ANGLE = 155.9426 DIHED = 109.0836 1-4 NB = 28.7791 1-4 EEL = 563.7804 VDWAALS = -61.6281 EELEC = -654.2501 EGB = -370.0076 RESTRAINT = 9.1703 EAMBER (non-restraint) = -181.4175 ------------------------------------------------------------------------------ NSTEP = 2030000 TIME(PS) = 7060.000 TEMP(K) = 294.25 PRESS = 0.0 Etot = -15.2650 EKtot = 174.2482 EPtot = -189.5132 BOND = 44.9828 ANGLE = 143.5995 DIHED = 105.9332 1-4 NB = 33.9076 1-4 EEL = 568.5825 VDWAALS = -62.2527 EELEC = -668.3492 EGB = -364.5832 RESTRAINT = 8.6663 EAMBER (non-restraint) = -198.1795 ------------------------------------------------------------------------------ NSTEP = 2040000 TIME(PS) = 7080.000 TEMP(K) = 321.04 PRESS = 0.0 Etot = 12.3594 EKtot = 190.1142 EPtot = -177.7548 BOND = 46.6765 ANGLE = 140.5292 DIHED = 117.4092 1-4 NB = 33.7739 1-4 EEL = 580.2332 VDWAALS = -61.9486 EELEC = -693.6752 EGB = -350.8020 RESTRAINT = 10.0491 EAMBER (non-restraint) = -187.8039 ------------------------------------------------------------------------------ NSTEP = 2050000 TIME(PS) = 7100.000 TEMP(K) = 280.51 PRESS = 0.0 Etot = -16.6196 EKtot = 166.1162 EPtot = -182.7358 BOND = 50.9985 ANGLE = 144.4086 DIHED = 107.7523 1-4 NB = 34.4866 1-4 EEL = 567.2189 VDWAALS = -61.0748 EELEC = -676.8950 EGB = -360.1455 RESTRAINT = 10.5146 EAMBER (non-restraint) = -193.2504 ------------------------------------------------------------------------------ NSTEP = 2060000 TIME(PS) = 7120.000 TEMP(K) = 304.16 PRESS = 0.0 Etot = -0.9183 EKtot = 180.1190 EPtot = -181.0372 BOND = 45.5361 ANGLE = 142.7092 DIHED = 107.7422 1-4 NB = 39.2780 1-4 EEL = 579.3518 VDWAALS = -62.2086 EELEC = -682.5569 EGB = -357.5048 RESTRAINT = 6.6157 EAMBER (non-restraint) = -187.6530 ------------------------------------------------------------------------------ NSTEP = 2070000 TIME(PS) = 7140.000 TEMP(K) = 287.87 PRESS = 0.0 Etot = -2.0870 EKtot = 170.4736 EPtot = -172.5606 BOND = 41.9892 ANGLE = 150.7253 DIHED = 110.8018 1-4 NB = 35.9914 1-4 EEL = 582.1800 VDWAALS = -65.4570 EELEC = -679.0033 EGB = -360.2676 RESTRAINT = 10.4796 EAMBER (non-restraint) = -183.0402 ------------------------------------------------------------------------------ NSTEP = 2080000 TIME(PS) = 7160.000 TEMP(K) = 316.44 PRESS = 0.0 Etot = 4.3868 EKtot = 187.3934 EPtot = -183.0065 BOND = 49.1280 ANGLE = 147.7473 DIHED = 106.0711 1-4 NB = 31.6042 1-4 EEL = 551.4602 VDWAALS = -60.5160 EELEC = -656.5106 EGB = -363.3817 RESTRAINT = 11.3910 EAMBER (non-restraint) = -194.3976 ------------------------------------------------------------------------------ NSTEP = 2090000 TIME(PS) = 7180.000 TEMP(K) = 294.30 PRESS = 0.0 Etot = 4.0881 EKtot = 174.2815 EPtot = -170.1934 BOND = 47.7925 ANGLE = 150.7552 DIHED = 114.9036 1-4 NB = 30.8143 1-4 EEL = 559.1046 VDWAALS = -58.8959 EELEC = -667.0232 EGB = -354.7244 RESTRAINT = 7.0800 EAMBER (non-restraint) = -177.2734 ------------------------------------------------------------------------------ NSTEP = 2100000 TIME(PS) = 7200.000 TEMP(K) = 273.83 PRESS = 0.0 Etot = -13.6984 EKtot = 162.1554 EPtot = -175.8538 BOND = 51.7685 ANGLE = 156.7396 DIHED = 105.7275 1-4 NB = 31.1138 1-4 EEL = 554.9367 VDWAALS = -62.3594 EELEC = -668.6950 EGB = -352.9717 RESTRAINT = 7.8863 EAMBER (non-restraint) = -183.7400 ------------------------------------------------------------------------------ NSTEP = 2110000 TIME(PS) = 7220.000 TEMP(K) = 304.75 PRESS = 0.0 Etot = -14.1264 EKtot = 180.4653 EPtot = -194.5917 BOND = 41.4037 ANGLE = 133.3265 DIHED = 112.8821 1-4 NB = 33.2802 1-4 EEL = 558.6959 VDWAALS = -61.8344 EELEC = -666.7480 EGB = -355.1456 RESTRAINT = 9.5478 EAMBER (non-restraint) = -204.1395 ------------------------------------------------------------------------------ NSTEP = 2120000 TIME(PS) = 7240.000 TEMP(K) = 289.46 PRESS = 0.0 Etot = 8.0359 EKtot = 171.4156 EPtot = -163.3797 BOND = 55.8630 ANGLE = 160.0118 DIHED = 111.9447 1-4 NB = 26.9597 1-4 EEL = 551.8730 VDWAALS = -61.7972 EELEC = -652.7080 EGB = -365.2786 RESTRAINT = 9.7518 EAMBER (non-restraint) = -173.1315 ------------------------------------------------------------------------------ NSTEP = 2130000 TIME(PS) = 7260.000 TEMP(K) = 262.16 PRESS = 0.0 Etot = -21.5983 EKtot = 155.2476 EPtot = -176.8459 BOND = 51.6009 ANGLE = 154.9562 DIHED = 101.7576 1-4 NB = 33.2597 1-4 EEL = 545.7355 VDWAALS = -58.6338 EELEC = -652.8787 EGB = -360.4839 RESTRAINT = 7.8405 EAMBER (non-restraint) = -184.6864 ------------------------------------------------------------------------------ NSTEP = 2140000 TIME(PS) = 7280.000 TEMP(K) = 309.48 PRESS = 0.0 Etot = 18.0025 EKtot = 183.2666 EPtot = -165.2641 BOND = 46.9113 ANGLE = 168.1626 DIHED = 99.1638 1-4 NB = 31.4875 1-4 EEL = 557.5296 VDWAALS = -59.1091 EELEC = -651.0943 EGB = -367.6669 RESTRAINT = 9.3513 EAMBER (non-restraint) = -174.6154 ------------------------------------------------------------------------------ NSTEP = 2150000 TIME(PS) = 7300.000 TEMP(K) = 294.02 PRESS = 0.0 Etot = 6.5127 EKtot = 174.1133 EPtot = -167.6006 BOND = 42.2617 ANGLE = 159.3037 DIHED = 101.3416 1-4 NB = 37.7021 1-4 EEL = 563.5761 VDWAALS = -57.8650 EELEC = -666.8189 EGB = -361.9882 RESTRAINT = 14.8863 EAMBER (non-restraint) = -182.4869 ------------------------------------------------------------------------------ NSTEP = 2160000 TIME(PS) = 7320.000 TEMP(K) = 297.56 PRESS = 0.0 Etot = 2.2339 EKtot = 176.2082 EPtot = -173.9743 BOND = 52.8655 ANGLE = 148.4707 DIHED = 111.2015 1-4 NB = 32.9691 1-4 EEL = 546.0362 VDWAALS = -58.9543 EELEC = -664.4034 EGB = -351.4965 RESTRAINT = 9.3367 EAMBER (non-restraint) = -183.3111 ------------------------------------------------------------------------------ NSTEP = 2170000 TIME(PS) = 7340.000 TEMP(K) = 294.02 PRESS = 0.0 Etot = 12.6470 EKtot = 174.1146 EPtot = -161.4676 BOND = 55.2369 ANGLE = 162.4161 DIHED = 102.6508 1-4 NB = 34.2923 1-4 EEL = 561.7460 VDWAALS = -61.3898 EELEC = -666.5900 EGB = -357.1378 RESTRAINT = 7.3079 EAMBER (non-restraint) = -168.7756 ------------------------------------------------------------------------------ NSTEP = 2180000 TIME(PS) = 7360.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = 11.0074 EKtot = 178.5441 EPtot = -167.5367 BOND = 50.0317 ANGLE = 149.4191 DIHED = 108.7977 1-4 NB = 34.2889 1-4 EEL = 560.2573 VDWAALS = -59.0045 EELEC = -664.4742 EGB = -357.8391 RESTRAINT = 10.9862 EAMBER (non-restraint) = -178.5230 ------------------------------------------------------------------------------ NSTEP = 2190000 TIME(PS) = 7380.000 TEMP(K) = 333.59 PRESS = 0.0 Etot = 20.9747 EKtot = 197.5467 EPtot = -176.5720 BOND = 41.8094 ANGLE = 166.9184 DIHED = 104.1029 1-4 NB = 33.1675 1-4 EEL = 547.6223 VDWAALS = -66.1480 EELEC = -652.0685 EGB = -359.5519 RESTRAINT = 7.5759 EAMBER (non-restraint) = -184.1479 ------------------------------------------------------------------------------ NSTEP = 2200000 TIME(PS) = 7400.000 TEMP(K) = 300.18 PRESS = 0.0 Etot = 1.3165 EKtot = 177.7618 EPtot = -176.4453 BOND = 39.7241 ANGLE = 159.5177 DIHED = 110.7518 1-4 NB = 31.7052 1-4 EEL = 551.9016 VDWAALS = -58.7166 EELEC = -658.2449 EGB = -360.5796 RESTRAINT = 7.4953 EAMBER (non-restraint) = -183.9406 ------------------------------------------------------------------------------ NSTEP = 2210000 TIME(PS) = 7420.000 TEMP(K) = 276.01 PRESS = 0.0 Etot = -11.7864 EKtot = 163.4479 EPtot = -175.2343 BOND = 42.8870 ANGLE = 152.9686 DIHED = 110.8525 1-4 NB = 36.9671 1-4 EEL = 554.9642 VDWAALS = -62.6521 EELEC = -660.6062 EGB = -360.7259 RESTRAINT = 10.1104 EAMBER (non-restraint) = -185.3447 ------------------------------------------------------------------------------ NSTEP = 2220000 TIME(PS) = 7440.000 TEMP(K) = 299.37 PRESS = 0.0 Etot = 3.8164 EKtot = 177.2803 EPtot = -173.4639 BOND = 37.0421 ANGLE = 154.6544 DIHED = 114.9584 1-4 NB = 33.4248 1-4 EEL = 557.7864 VDWAALS = -63.6940 EELEC = -651.0273 EGB = -369.2091 RESTRAINT = 12.6004 EAMBER (non-restraint) = -186.0643 ------------------------------------------------------------------------------ NSTEP = 2230000 TIME(PS) = 7460.000 TEMP(K) = 297.65 PRESS = 0.0 Etot = 6.4952 EKtot = 176.2640 EPtot = -169.7688 BOND = 40.5346 ANGLE = 161.5981 DIHED = 111.9023 1-4 NB = 37.0958 1-4 EEL = 553.5731 VDWAALS = -64.9166 EELEC = -669.8900 EGB = -347.8508 RESTRAINT = 8.1847 EAMBER (non-restraint) = -177.9535 ------------------------------------------------------------------------------ NSTEP = 2240000 TIME(PS) = 7480.000 TEMP(K) = 320.13 PRESS = 0.0 Etot = 19.6077 EKtot = 189.5779 EPtot = -169.9702 BOND = 45.8318 ANGLE = 150.7975 DIHED = 113.1443 1-4 NB = 34.2622 1-4 EEL = 560.3588 VDWAALS = -61.5026 EELEC = -667.8116 EGB = -352.5902 RESTRAINT = 7.5397 EAMBER (non-restraint) = -177.5098 ------------------------------------------------------------------------------ NSTEP = 2250000 TIME(PS) = 7500.000 TEMP(K) = 306.09 PRESS = 0.0 Etot = -2.3618 EKtot = 181.2599 EPtot = -183.6217 BOND = 55.6917 ANGLE = 138.1759 DIHED = 100.1506 1-4 NB = 32.8683 1-4 EEL = 554.9397 VDWAALS = -56.3946 EELEC = -660.9087 EGB = -360.7471 RESTRAINT = 12.6024 EAMBER (non-restraint) = -196.2242 ------------------------------------------------------------------------------ NSTEP = 2260000 TIME(PS) = 7520.000 TEMP(K) = 310.91 PRESS = 0.0 Etot = 13.7015 EKtot = 184.1148 EPtot = -170.4133 BOND = 46.5475 ANGLE = 149.1835 DIHED = 112.6081 1-4 NB = 35.5321 1-4 EEL = 554.5329 VDWAALS = -58.8448 EELEC = -665.4879 EGB = -353.1745 RESTRAINT = 8.6899 EAMBER (non-restraint) = -179.1032 ------------------------------------------------------------------------------ NSTEP = 2270000 TIME(PS) = 7540.000 TEMP(K) = 299.82 PRESS = 0.0 Etot = 11.1352 EKtot = 177.5467 EPtot = -166.4115 BOND = 50.5584 ANGLE = 163.1653 DIHED = 108.2526 1-4 NB = 33.2094 1-4 EEL = 543.2436 VDWAALS = -58.2787 EELEC = -657.5315 EGB = -356.1525 RESTRAINT = 7.1218 EAMBER (non-restraint) = -173.5333 ------------------------------------------------------------------------------ NSTEP = 2280000 TIME(PS) = 7560.000 TEMP(K) = 299.68 PRESS = 0.0 Etot = 16.7290 EKtot = 177.4674 EPtot = -160.7384 BOND = 47.2554 ANGLE = 158.3895 DIHED = 109.6086 1-4 NB = 36.4170 1-4 EEL = 558.2792 VDWAALS = -60.7729 EELEC = -659.1927 EGB = -359.4163 RESTRAINT = 8.6937 EAMBER (non-restraint) = -169.4321 ------------------------------------------------------------------------------ NSTEP = 2290000 TIME(PS) = 7580.000 TEMP(K) = 316.55 PRESS = 0.0 Etot = 26.9663 EKtot = 187.4562 EPtot = -160.4899 BOND = 54.5262 ANGLE = 151.5920 DIHED = 108.0964 1-4 NB = 35.2991 1-4 EEL = 561.5990 VDWAALS = -58.7465 EELEC = -664.2806 EGB = -362.2570 RESTRAINT = 13.6815 EAMBER (non-restraint) = -174.1714 ------------------------------------------------------------------------------ NSTEP = 2300000 TIME(PS) = 7600.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = 0.2504 EKtot = 178.4400 EPtot = -178.1896 BOND = 47.1051 ANGLE = 157.7535 DIHED = 102.1631 1-4 NB = 36.8200 1-4 EEL = 559.0806 VDWAALS = -64.3019 EELEC = -666.9711 EGB = -357.3043 RESTRAINT = 7.4654 EAMBER (non-restraint) = -185.6550 ------------------------------------------------------------------------------ NSTEP = 2310000 TIME(PS) = 7620.000 TEMP(K) = 299.55 PRESS = 0.0 Etot = 15.5781 EKtot = 177.3911 EPtot = -161.8130 BOND = 56.1435 ANGLE = 148.3040 DIHED = 116.5418 1-4 NB = 34.0281 1-4 EEL = 557.2294 VDWAALS = -60.5342 EELEC = -674.6837 EGB = -350.1833 RESTRAINT = 11.3413 EAMBER (non-restraint) = -173.1543 ------------------------------------------------------------------------------ NSTEP = 2320000 TIME(PS) = 7640.000 TEMP(K) = 307.08 PRESS = 0.0 Etot = 16.6703 EKtot = 181.8466 EPtot = -165.1764 BOND = 46.0002 ANGLE = 149.8546 DIHED = 112.0291 1-4 NB = 37.0538 1-4 EEL = 567.8968 VDWAALS = -57.4186 EELEC = -677.8538 EGB = -353.1928 RESTRAINT = 10.4542 EAMBER (non-restraint) = -175.6306 ------------------------------------------------------------------------------ NSTEP = 2330000 TIME(PS) = 7660.000 TEMP(K) = 319.50 PRESS = 0.0 Etot = 22.3295 EKtot = 189.2016 EPtot = -166.8721 BOND = 48.2711 ANGLE = 156.0371 DIHED = 105.9846 1-4 NB = 33.9808 1-4 EEL = 563.5851 VDWAALS = -61.7211 EELEC = -654.2759 EGB = -369.4134 RESTRAINT = 10.6797 EAMBER (non-restraint) = -177.5518 ------------------------------------------------------------------------------ NSTEP = 2340000 TIME(PS) = 7680.000 TEMP(K) = 308.22 PRESS = 0.0 Etot = 9.2557 EKtot = 182.5228 EPtot = -173.2671 BOND = 54.9360 ANGLE = 156.3366 DIHED = 99.9320 1-4 NB = 32.5834 1-4 EEL = 549.0944 VDWAALS = -60.7235 EELEC = -653.7935 EGB = -362.3199 RESTRAINT = 10.6875 EAMBER (non-restraint) = -183.9546 ------------------------------------------------------------------------------ NSTEP = 2350000 TIME(PS) = 7700.000 TEMP(K) = 296.83 PRESS = 0.0 Etot = -9.8243 EKtot = 175.7781 EPtot = -185.6025 BOND = 43.6811 ANGLE = 148.8831 DIHED = 107.0806 1-4 NB = 33.2516 1-4 EEL = 555.9440 VDWAALS = -61.8658 EELEC = -654.8000 EGB = -366.7494 RESTRAINT = 8.9724 EAMBER (non-restraint) = -194.5748 ------------------------------------------------------------------------------ NSTEP = 2360000 TIME(PS) = 7720.000 TEMP(K) = 319.47 PRESS = 0.0 Etot = 3.1704 EKtot = 189.1838 EPtot = -186.0134 BOND = 47.5484 ANGLE = 147.6098 DIHED = 99.9117 1-4 NB = 35.3588 1-4 EEL = 557.2789 VDWAALS = -63.8695 EELEC = -652.5594 EGB = -368.4168 RESTRAINT = 11.1249 EAMBER (non-restraint) = -197.1382 ------------------------------------------------------------------------------ NSTEP = 2370000 TIME(PS) = 7740.000 TEMP(K) = 294.79 PRESS = 0.0 Etot = 29.0778 EKtot = 174.5718 EPtot = -145.4940 BOND = 62.6085 ANGLE = 164.2305 DIHED = 111.3850 1-4 NB = 32.1212 1-4 EEL = 560.6293 VDWAALS = -60.2926 EELEC = -672.5953 EGB = -353.3962 RESTRAINT = 9.8156 EAMBER (non-restraint) = -155.3096 ------------------------------------------------------------------------------ NSTEP = 2380000 TIME(PS) = 7760.000 TEMP(K) = 321.20 PRESS = 0.0 Etot = 36.5150 EKtot = 190.2090 EPtot = -153.6939 BOND = 49.2923 ANGLE = 162.3747 DIHED = 111.1535 1-4 NB = 36.5565 1-4 EEL = 552.2605 VDWAALS = -61.5522 EELEC = -664.0481 EGB = -350.2897 RESTRAINT = 10.5585 EAMBER (non-restraint) = -164.2524 ------------------------------------------------------------------------------ NSTEP = 2390000 TIME(PS) = 7780.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = 24.5750 EKtot = 179.3377 EPtot = -154.7626 BOND = 52.4308 ANGLE = 158.0307 DIHED = 106.6957 1-4 NB = 35.0349 1-4 EEL = 554.5986 VDWAALS = -60.8092 EELEC = -652.0265 EGB = -362.1039 RESTRAINT = 13.3861 EAMBER (non-restraint) = -168.1488 ------------------------------------------------------------------------------ NSTEP = 2400000 TIME(PS) = 7800.000 TEMP(K) = 278.25 PRESS = 0.0 Etot = -15.4301 EKtot = 164.7773 EPtot = -180.2074 BOND = 48.6010 ANGLE = 149.8207 DIHED = 103.9652 1-4 NB = 32.3494 1-4 EEL = 552.6060 VDWAALS = -61.5678 EELEC = -664.7521 EGB = -351.2425 RESTRAINT = 10.0126 EAMBER (non-restraint) = -190.2200 ------------------------------------------------------------------------------ NSTEP = 2410000 TIME(PS) = 7820.000 TEMP(K) = 292.25 PRESS = 0.0 Etot = 13.1724 EKtot = 173.0682 EPtot = -159.8958 BOND = 51.6096 ANGLE = 157.9129 DIHED = 106.7222 1-4 NB = 35.0272 1-4 EEL = 561.3174 VDWAALS = -60.6136 EELEC = -666.1042 EGB = -353.8216 RESTRAINT = 8.0543 EAMBER (non-restraint) = -167.9501 ------------------------------------------------------------------------------ NSTEP = 2420000 TIME(PS) = 7840.000 TEMP(K) = 292.34 PRESS = 0.0 Etot = -12.4759 EKtot = 173.1171 EPtot = -185.5929 BOND = 42.4556 ANGLE = 156.5317 DIHED = 101.0828 1-4 NB = 34.7356 1-4 EEL = 555.2211 VDWAALS = -59.6537 EELEC = -673.0971 EGB = -349.6156 RESTRAINT = 6.7466 EAMBER (non-restraint) = -192.3396 ------------------------------------------------------------------------------ NSTEP = 2430000 TIME(PS) = 7860.000 TEMP(K) = 304.18 PRESS = 0.0 Etot = 22.1413 EKtot = 180.1309 EPtot = -157.9897 BOND = 43.5841 ANGLE = 162.0483 DIHED = 116.8198 1-4 NB = 34.5108 1-4 EEL = 559.8564 VDWAALS = -61.5039 EELEC = -667.3222 EGB = -353.7218 RESTRAINT = 7.7388 EAMBER (non-restraint) = -165.7285 ------------------------------------------------------------------------------ NSTEP = 2440000 TIME(PS) = 7880.000 TEMP(K) = 305.72 PRESS = 0.0 Etot = -2.5308 EKtot = 181.0450 EPtot = -183.5758 BOND = 51.9545 ANGLE = 153.2052 DIHED = 97.9402 1-4 NB = 31.8837 1-4 EEL = 555.9628 VDWAALS = -64.0229 EELEC = -662.4244 EGB = -352.9442 RESTRAINT = 4.8692 EAMBER (non-restraint) = -188.4451 ------------------------------------------------------------------------------ NSTEP = 2450000 TIME(PS) = 7900.000 TEMP(K) = 273.88 PRESS = 0.0 Etot = -14.9520 EKtot = 162.1900 EPtot = -177.1420 BOND = 45.5247 ANGLE = 157.2728 DIHED = 110.2032 1-4 NB = 28.0623 1-4 EEL = 554.4412 VDWAALS = -65.9835 EELEC = -662.1659 EGB = -355.1241 RESTRAINT = 10.6274 EAMBER (non-restraint) = -187.7695 ------------------------------------------------------------------------------ NSTEP = 2460000 TIME(PS) = 7920.000 TEMP(K) = 324.66 PRESS = 0.0 Etot = 28.2821 EKtot = 192.2610 EPtot = -163.9790 BOND = 44.2755 ANGLE = 155.1988 DIHED = 109.5082 1-4 NB = 35.5258 1-4 EEL = 561.4178 VDWAALS = -65.2522 EELEC = -653.3248 EGB = -361.0737 RESTRAINT = 9.7455 EAMBER (non-restraint) = -173.7245 ------------------------------------------------------------------------------ NSTEP = 2470000 TIME(PS) = 7940.000 TEMP(K) = 293.94 PRESS = 0.0 Etot = -8.7050 EKtot = 174.0643 EPtot = -182.7694 BOND = 52.2956 ANGLE = 153.1350 DIHED = 101.5836 1-4 NB = 32.8594 1-4 EEL = 543.0929 VDWAALS = -66.6184 EELEC = -657.0969 EGB = -351.9602 RESTRAINT = 9.9396 EAMBER (non-restraint) = -192.7089 ------------------------------------------------------------------------------ NSTEP = 2480000 TIME(PS) = 7960.000 TEMP(K) = 296.49 PRESS = 0.0 Etot = -0.6751 EKtot = 175.5762 EPtot = -176.2514 BOND = 53.0278 ANGLE = 141.6327 DIHED = 106.9791 1-4 NB = 34.0497 1-4 EEL = 564.0273 VDWAALS = -58.9438 EELEC = -672.1785 EGB = -353.6032 RESTRAINT = 8.7576 EAMBER (non-restraint) = -185.0090 ------------------------------------------------------------------------------ NSTEP = 2490000 TIME(PS) = 7980.000 TEMP(K) = 325.63 PRESS = 0.0 Etot = 13.3358 EKtot = 192.8353 EPtot = -179.4996 BOND = 43.0746 ANGLE = 144.9413 DIHED = 111.2762 1-4 NB = 35.2124 1-4 EEL = 555.2325 VDWAALS = -56.6898 EELEC = -667.4990 EGB = -352.4987 RESTRAINT = 7.4508 EAMBER (non-restraint) = -186.9504 ------------------------------------------------------------------------------ NSTEP = 2500000 TIME(PS) = 8000.000 TEMP(K) = 266.72 PRESS = 0.0 Etot = -31.5627 EKtot = 157.9455 EPtot = -189.5082 BOND = 43.6047 ANGLE = 142.2460 DIHED = 101.8138 1-4 NB = 34.4926 1-4 EEL = 558.7486 VDWAALS = -57.7644 EELEC = -676.8787 EGB = -344.7821 RESTRAINT = 9.0115 EAMBER (non-restraint) = -198.5196 ------------------------------------------------------------------------------ NSTEP = 2510000 TIME(PS) = 8020.000 TEMP(K) = 259.20 PRESS = 0.0 Etot = -2.7827 EKtot = 153.4917 EPtot = -156.2743 BOND = 45.5194 ANGLE = 164.2650 DIHED = 116.3085 1-4 NB = 35.1234 1-4 EEL = 552.6083 VDWAALS = -61.7079 EELEC = -669.1642 EGB = -349.4925 RESTRAINT = 10.2656 EAMBER (non-restraint) = -166.5399 ------------------------------------------------------------------------------ NSTEP = 2520000 TIME(PS) = 8040.000 TEMP(K) = 313.07 PRESS = 0.0 Etot = 19.9427 EKtot = 185.3945 EPtot = -165.4517 BOND = 52.4733 ANGLE = 148.9854 DIHED = 113.9117 1-4 NB = 35.4830 1-4 EEL = 556.1875 VDWAALS = -56.4898 EELEC = -694.8894 EGB = -330.8726 RESTRAINT = 9.7592 EAMBER (non-restraint) = -175.2110 ------------------------------------------------------------------------------ NSTEP = 2530000 TIME(PS) = 8060.000 TEMP(K) = 320.56 PRESS = 0.0 Etot = 6.7287 EKtot = 189.8321 EPtot = -183.1033 BOND = 51.0432 ANGLE = 143.5739 DIHED = 100.3344 1-4 NB = 30.7692 1-4 EEL = 562.2574 VDWAALS = -62.2957 EELEC = -684.8372 EGB = -336.1567 RESTRAINT = 12.2081 EAMBER (non-restraint) = -195.3114 ------------------------------------------------------------------------------ NSTEP = 2540000 TIME(PS) = 8080.000 TEMP(K) = 325.44 PRESS = 0.0 Etot = 20.6174 EKtot = 192.7186 EPtot = -172.1013 BOND = 49.5386 ANGLE = 158.6282 DIHED = 105.1210 1-4 NB = 33.2716 1-4 EEL = 544.1029 VDWAALS = -56.7803 EELEC = -685.5149 EGB = -328.9758 RESTRAINT = 8.5075 EAMBER (non-restraint) = -180.6088 ------------------------------------------------------------------------------ NSTEP = 2550000 TIME(PS) = 8100.000 TEMP(K) = 305.44 PRESS = 0.0 Etot = -8.8927 EKtot = 180.8784 EPtot = -189.7711 BOND = 45.9462 ANGLE = 145.3529 DIHED = 104.4096 1-4 NB = 32.0040 1-4 EEL = 548.6077 VDWAALS = -59.9354 EELEC = -660.2118 EGB = -357.5268 RESTRAINT = 11.5827 EAMBER (non-restraint) = -201.3538 ------------------------------------------------------------------------------ NSTEP = 2560000 TIME(PS) = 8120.000 TEMP(K) = 282.46 PRESS = 0.0 Etot = 15.9118 EKtot = 167.2675 EPtot = -151.3556 BOND = 41.5224 ANGLE = 170.5616 DIHED = 110.9602 1-4 NB = 33.9364 1-4 EEL = 564.8979 VDWAALS = -54.7771 EELEC = -665.0535 EGB = -361.1172 RESTRAINT = 7.7138 EAMBER (non-restraint) = -159.0694 ------------------------------------------------------------------------------ NSTEP = 2570000 TIME(PS) = 8140.000 TEMP(K) = 318.33 PRESS = 0.0 Etot = 18.9315 EKtot = 188.5095 EPtot = -169.5780 BOND = 39.1511 ANGLE = 159.6619 DIHED = 106.0390 1-4 NB = 36.0963 1-4 EEL = 564.7306 VDWAALS = -63.3313 EELEC = -672.4203 EGB = -350.9177 RESTRAINT = 11.4123 EAMBER (non-restraint) = -180.9903 ------------------------------------------------------------------------------ NSTEP = 2580000 TIME(PS) = 8160.000 TEMP(K) = 313.25 PRESS = 0.0 Etot = 12.4668 EKtot = 185.5043 EPtot = -173.0375 BOND = 45.8801 ANGLE = 150.4203 DIHED = 111.3829 1-4 NB = 33.7944 1-4 EEL = 552.2719 VDWAALS = -63.0910 EELEC = -661.4124 EGB = -353.7438 RESTRAINT = 11.4602 EAMBER (non-restraint) = -184.4977 ------------------------------------------------------------------------------ NSTEP = 2590000 TIME(PS) = 8180.000 TEMP(K) = 286.60 PRESS = 0.0 Etot = 11.0323 EKtot = 169.7222 EPtot = -158.6899 BOND = 53.2228 ANGLE = 164.3188 DIHED = 105.8626 1-4 NB = 33.2481 1-4 EEL = 564.8576 VDWAALS = -63.2382 EELEC = -673.5652 EGB = -352.7726 RESTRAINT = 9.3762 EAMBER (non-restraint) = -168.0661 ------------------------------------------------------------------------------ NSTEP = 2600000 TIME(PS) = 8200.000 TEMP(K) = 317.04 PRESS = 0.0 Etot = 7.1650 EKtot = 187.7485 EPtot = -180.5835 BOND = 49.3670 ANGLE = 147.1344 DIHED = 103.6133 1-4 NB = 35.2244 1-4 EEL = 566.1323 VDWAALS = -62.3660 EELEC = -669.2304 EGB = -359.6572 RESTRAINT = 9.1986 EAMBER (non-restraint) = -189.7821 ------------------------------------------------------------------------------ NSTEP = 2610000 TIME(PS) = 8220.000 TEMP(K) = 323.87 PRESS = 0.0 Etot = -2.6906 EKtot = 191.7928 EPtot = -194.4835 BOND = 41.0641 ANGLE = 144.0847 DIHED = 101.7811 1-4 NB = 36.0789 1-4 EEL = 550.9088 VDWAALS = -59.9272 EELEC = -677.7475 EGB = -341.5260 RESTRAINT = 10.7996 EAMBER (non-restraint) = -205.2830 ------------------------------------------------------------------------------ NSTEP = 2620000 TIME(PS) = 8240.000 TEMP(K) = 309.73 PRESS = 0.0 Etot = 12.4406 EKtot = 183.4153 EPtot = -170.9747 BOND = 41.2140 ANGLE = 148.7480 DIHED = 111.5618 1-4 NB = 33.4677 1-4 EEL = 567.1492 VDWAALS = -62.1320 EELEC = -657.5880 EGB = -366.4154 RESTRAINT = 13.0200 EAMBER (non-restraint) = -183.9947 ------------------------------------------------------------------------------ NSTEP = 2630000 TIME(PS) = 8260.000 TEMP(K) = 295.11 PRESS = 0.0 Etot = -15.2799 EKtot = 174.7580 EPtot = -190.0379 BOND = 45.5411 ANGLE = 139.2165 DIHED = 101.2041 1-4 NB = 31.7583 1-4 EEL = 558.7974 VDWAALS = -60.1412 EELEC = -656.0407 EGB = -359.0990 RESTRAINT = 8.7256 EAMBER (non-restraint) = -198.7635 ------------------------------------------------------------------------------ NSTEP = 2640000 TIME(PS) = 8280.000 TEMP(K) = 289.94 PRESS = 0.0 Etot = 12.3780 EKtot = 171.7001 EPtot = -159.3220 BOND = 51.5035 ANGLE = 168.7424 DIHED = 107.3107 1-4 NB = 33.0190 1-4 EEL = 554.0000 VDWAALS = -60.4359 EELEC = -680.5790 EGB = -344.4463 RESTRAINT = 11.5636 EAMBER (non-restraint) = -170.8857 ------------------------------------------------------------------------------ NSTEP = 2650000 TIME(PS) = 8300.000 TEMP(K) = 305.73 PRESS = 0.0 Etot = -7.0781 EKtot = 181.0474 EPtot = -188.1256 BOND = 35.6163 ANGLE = 155.4078 DIHED = 105.2609 1-4 NB = 32.6847 1-4 EEL = 560.3764 VDWAALS = -63.9775 EELEC = -658.9472 EGB = -363.4850 RESTRAINT = 8.9380 EAMBER (non-restraint) = -197.0635 ------------------------------------------------------------------------------ NSTEP = 2660000 TIME(PS) = 8320.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -0.9122 EKtot = 178.3119 EPtot = -179.2241 BOND = 45.1365 ANGLE = 148.7783 DIHED = 104.1061 1-4 NB = 37.1284 1-4 EEL = 566.1559 VDWAALS = -63.7144 EELEC = -664.5895 EGB = -361.4754 RESTRAINT = 9.2500 EAMBER (non-restraint) = -188.4741 ------------------------------------------------------------------------------ NSTEP = 2670000 TIME(PS) = 8340.000 TEMP(K) = 280.38 PRESS = 0.0 Etot = -13.0193 EKtot = 166.0381 EPtot = -179.0574 BOND = 44.8408 ANGLE = 162.5759 DIHED = 110.8658 1-4 NB = 30.3012 1-4 EEL = 544.8360 VDWAALS = -64.1383 EELEC = -664.0555 EGB = -352.9996 RESTRAINT = 8.7161 EAMBER (non-restraint) = -187.7736 ------------------------------------------------------------------------------ NSTEP = 2680000 TIME(PS) = 8360.000 TEMP(K) = 325.12 PRESS = 0.0 Etot = 22.6249 EKtot = 192.5297 EPtot = -169.9048 BOND = 45.7405 ANGLE = 154.8620 DIHED = 113.4775 1-4 NB = 29.8971 1-4 EEL = 550.9922 VDWAALS = -58.6953 EELEC = -652.1780 EGB = -364.1650 RESTRAINT = 10.1643 EAMBER (non-restraint) = -180.0692 ------------------------------------------------------------------------------ NSTEP = 2690000 TIME(PS) = 8380.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -1.6095 EKtot = 178.9669 EPtot = -180.5763 BOND = 47.1519 ANGLE = 145.1074 DIHED = 113.8665 1-4 NB = 32.7230 1-4 EEL = 560.3075 VDWAALS = -61.2998 EELEC = -661.5796 EGB = -361.7395 RESTRAINT = 4.8864 EAMBER (non-restraint) = -185.4627 ------------------------------------------------------------------------------ NSTEP = 2700000 TIME(PS) = 8400.000 TEMP(K) = 294.71 PRESS = 0.0 Etot = 4.0778 EKtot = 174.5212 EPtot = -170.4435 BOND = 47.9159 ANGLE = 164.9883 DIHED = 104.2605 1-4 NB = 34.2799 1-4 EEL = 561.4855 VDWAALS = -61.0547 EELEC = -666.0705 EGB = -363.0253 RESTRAINT = 6.7768 EAMBER (non-restraint) = -177.2203 ------------------------------------------------------------------------------ NSTEP = 2710000 TIME(PS) = 8420.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = 11.8765 EKtot = 179.5672 EPtot = -167.6907 BOND = 54.9369 ANGLE = 155.0329 DIHED = 108.1674 1-4 NB = 34.3893 1-4 EEL = 559.0297 VDWAALS = -62.4714 EELEC = -666.0366 EGB = -360.0053 RESTRAINT = 9.2665 EAMBER (non-restraint) = -176.9572 ------------------------------------------------------------------------------ NSTEP = 2720000 TIME(PS) = 8440.000 TEMP(K) = 278.20 PRESS = 0.0 Etot = -26.9867 EKtot = 164.7431 EPtot = -191.7298 BOND = 40.2538 ANGLE = 143.0175 DIHED = 106.1793 1-4 NB = 33.2163 1-4 EEL = 560.6837 VDWAALS = -59.4592 EELEC = -664.0194 EGB = -360.1985 RESTRAINT = 8.5967 EAMBER (non-restraint) = -200.3265 ------------------------------------------------------------------------------ NSTEP = 2730000 TIME(PS) = 8460.000 TEMP(K) = 306.20 PRESS = 0.0 Etot = 13.5475 EKtot = 181.3256 EPtot = -167.7781 BOND = 50.1189 ANGLE = 154.4086 DIHED = 108.5448 1-4 NB = 37.3677 1-4 EEL = 553.6747 VDWAALS = -58.6066 EELEC = -669.4400 EGB = -351.1621 RESTRAINT = 7.3159 EAMBER (non-restraint) = -175.0940 ------------------------------------------------------------------------------ NSTEP = 2740000 TIME(PS) = 8480.000 TEMP(K) = 290.96 PRESS = 0.0 Etot = -12.3811 EKtot = 172.3044 EPtot = -184.6854 BOND = 44.8311 ANGLE = 136.7821 DIHED = 108.8738 1-4 NB = 39.2572 1-4 EEL = 560.9667 VDWAALS = -60.6089 EELEC = -667.4864 EGB = -354.8954 RESTRAINT = 7.5942 EAMBER (non-restraint) = -192.2797 ------------------------------------------------------------------------------ NSTEP = 2750000 TIME(PS) = 8500.000 TEMP(K) = 266.79 PRESS = 0.0 Etot = -6.1372 EKtot = 157.9891 EPtot = -164.1263 BOND = 44.9878 ANGLE = 164.4415 DIHED = 115.0363 1-4 NB = 32.4975 1-4 EEL = 547.7915 VDWAALS = -61.0321 EELEC = -657.0650 EGB = -357.6935 RESTRAINT = 6.9096 EAMBER (non-restraint) = -171.0359 ------------------------------------------------------------------------------ NSTEP = 2760000 TIME(PS) = 8520.000 TEMP(K) = 290.81 PRESS = 0.0 Etot = 5.6665 EKtot = 172.2156 EPtot = -166.5490 BOND = 58.4402 ANGLE = 146.5255 DIHED = 111.8063 1-4 NB = 35.2104 1-4 EEL = 557.3471 VDWAALS = -61.0894 EELEC = -670.7977 EGB = -349.3895 RESTRAINT = 5.3981 EAMBER (non-restraint) = -171.9471 ------------------------------------------------------------------------------ NSTEP = 2770000 TIME(PS) = 8540.000 TEMP(K) = 295.03 PRESS = 0.0 Etot = -2.1904 EKtot = 174.7136 EPtot = -176.9040 BOND = 42.2483 ANGLE = 159.8150 DIHED = 109.9310 1-4 NB = 34.9586 1-4 EEL = 543.2397 VDWAALS = -65.3002 EELEC = -645.9353 EGB = -362.6003 RESTRAINT = 6.7392 EAMBER (non-restraint) = -183.6433 ------------------------------------------------------------------------------ NSTEP = 2780000 TIME(PS) = 8560.000 TEMP(K) = 316.84 PRESS = 0.0 Etot = 4.7008 EKtot = 187.6268 EPtot = -182.9259 BOND = 48.5872 ANGLE = 145.8162 DIHED = 108.5475 1-4 NB = 34.4774 1-4 EEL = 550.6039 VDWAALS = -63.3140 EELEC = -652.0526 EGB = -366.7179 RESTRAINT = 11.1264 EAMBER (non-restraint) = -194.0524 ------------------------------------------------------------------------------ NSTEP = 2790000 TIME(PS) = 8580.000 TEMP(K) = 292.40 PRESS = 0.0 Etot = -6.6801 EKtot = 173.1522 EPtot = -179.8323 BOND = 52.4034 ANGLE = 141.5736 DIHED = 110.6187 1-4 NB = 30.8925 1-4 EEL = 550.2207 VDWAALS = -62.6222 EELEC = -642.4479 EGB = -370.1215 RESTRAINT = 9.6504 EAMBER (non-restraint) = -189.4827 ------------------------------------------------------------------------------ NSTEP = 2800000 TIME(PS) = 8600.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = 17.0986 EKtot = 178.5946 EPtot = -161.4959 BOND = 45.4428 ANGLE = 156.8099 DIHED = 109.7761 1-4 NB = 40.4072 1-4 EEL = 552.1299 VDWAALS = -62.2109 EELEC = -660.3317 EGB = -357.4952 RESTRAINT = 13.9760 EAMBER (non-restraint) = -175.4719 ------------------------------------------------------------------------------ NSTEP = 2810000 TIME(PS) = 8620.000 TEMP(K) = 340.77 PRESS = 0.0 Etot = 28.1290 EKtot = 201.8009 EPtot = -173.6719 BOND = 52.6215 ANGLE = 153.8489 DIHED = 110.1233 1-4 NB = 31.9340 1-4 EEL = 547.7718 VDWAALS = -61.0859 EELEC = -651.5470 EGB = -366.4307 RESTRAINT = 9.0921 EAMBER (non-restraint) = -182.7641 ------------------------------------------------------------------------------ NSTEP = 2820000 TIME(PS) = 8640.000 TEMP(K) = 308.25 PRESS = 0.0 Etot = 15.5452 EKtot = 182.5388 EPtot = -166.9935 BOND = 45.2359 ANGLE = 151.3584 DIHED = 110.6327 1-4 NB = 33.1113 1-4 EEL = 550.5686 VDWAALS = -61.3121 EELEC = -649.7056 EGB = -360.9011 RESTRAINT = 14.0184 EAMBER (non-restraint) = -181.0119 ------------------------------------------------------------------------------ NSTEP = 2830000 TIME(PS) = 8660.000 TEMP(K) = 313.81 PRESS = 0.0 Etot = 28.5497 EKtot = 185.8329 EPtot = -157.2831 BOND = 54.0136 ANGLE = 158.1016 DIHED = 100.9278 1-4 NB = 38.0012 1-4 EEL = 552.0252 VDWAALS = -56.9773 EELEC = -670.3527 EGB = -342.0575 RESTRAINT = 9.0350 EAMBER (non-restraint) = -166.3182 ------------------------------------------------------------------------------ NSTEP = 2840000 TIME(PS) = 8680.000 TEMP(K) = 320.80 PRESS = 0.0 Etot = 29.5252 EKtot = 189.9746 EPtot = -160.4494 BOND = 48.9067 ANGLE = 154.2062 DIHED = 116.6343 1-4 NB = 32.2257 1-4 EEL = 550.8391 VDWAALS = -61.5388 EELEC = -658.9872 EGB = -353.9953 RESTRAINT = 11.2599 EAMBER (non-restraint) = -171.7093 ------------------------------------------------------------------------------ NSTEP = 2850000 TIME(PS) = 8700.000 TEMP(K) = 305.47 PRESS = 0.0 Etot = 22.3455 EKtot = 180.8927 EPtot = -158.5473 BOND = 50.9282 ANGLE = 161.7929 DIHED = 102.0539 1-4 NB = 36.1094 1-4 EEL = 554.6191 VDWAALS = -62.9598 EELEC = -651.6720 EGB = -360.9488 RESTRAINT = 11.5298 EAMBER (non-restraint) = -170.0770 ------------------------------------------------------------------------------ NSTEP = 2860000 TIME(PS) = 8720.000 TEMP(K) = 313.69 PRESS = 0.0 Etot = -1.5000 EKtot = 185.7600 EPtot = -187.2601 BOND = 48.8095 ANGLE = 137.0877 DIHED = 106.0591 1-4 NB = 33.9171 1-4 EEL = 558.9582 VDWAALS = -56.0131 EELEC = -674.7090 EGB = -348.1487 RESTRAINT = 6.7790 EAMBER (non-restraint) = -194.0391 ------------------------------------------------------------------------------ NSTEP = 2870000 TIME(PS) = 8740.000 TEMP(K) = 274.59 PRESS = 0.0 Etot = 1.0555 EKtot = 162.6070 EPtot = -161.5515 BOND = 47.4303 ANGLE = 157.0940 DIHED = 111.0965 1-4 NB = 34.9921 1-4 EEL = 554.8686 VDWAALS = -60.8787 EELEC = -649.5553 EGB = -363.8749 RESTRAINT = 7.2759 EAMBER (non-restraint) = -168.8274 ------------------------------------------------------------------------------ NSTEP = 2880000 TIME(PS) = 8760.000 TEMP(K) = 317.30 PRESS = 0.0 Etot = 23.8576 EKtot = 187.8989 EPtot = -164.0413 BOND = 60.4855 ANGLE = 154.2903 DIHED = 108.0393 1-4 NB = 31.7538 1-4 EEL = 552.4167 VDWAALS = -57.8171 EELEC = -654.9213 EGB = -363.4443 RESTRAINT = 5.1557 EAMBER (non-restraint) = -169.1970 ------------------------------------------------------------------------------ NSTEP = 2890000 TIME(PS) = 8780.000 TEMP(K) = 284.29 PRESS = 0.0 Etot = 10.2144 EKtot = 168.3524 EPtot = -158.1380 BOND = 47.6707 ANGLE = 164.9388 DIHED = 114.9162 1-4 NB = 32.5949 1-4 EEL = 541.2457 VDWAALS = -62.7097 EELEC = -672.6669 EGB = -333.2324 RESTRAINT = 9.1048 EAMBER (non-restraint) = -167.2428 ------------------------------------------------------------------------------ NSTEP = 2900000 TIME(PS) = 8800.000 TEMP(K) = 288.68 PRESS = 0.0 Etot = 13.0147 EKtot = 170.9540 EPtot = -157.9393 BOND = 63.3471 ANGLE = 150.6992 DIHED = 114.0852 1-4 NB = 32.6992 1-4 EEL = 548.7583 VDWAALS = -63.9079 EELEC = -659.9713 EGB = -352.1317 RESTRAINT = 8.4825 EAMBER (non-restraint) = -166.4218 ------------------------------------------------------------------------------ NSTEP = 2910000 TIME(PS) = 8820.000 TEMP(K) = 279.03 PRESS = 0.0 Etot = -13.5164 EKtot = 165.2363 EPtot = -178.7526 BOND = 51.1969 ANGLE = 149.0640 DIHED = 100.5212 1-4 NB = 32.0984 1-4 EEL = 557.0812 VDWAALS = -58.8719 EELEC = -670.9291 EGB = -348.6970 RESTRAINT = 9.7835 EAMBER (non-restraint) = -188.5362 ------------------------------------------------------------------------------ NSTEP = 2920000 TIME(PS) = 8840.000 TEMP(K) = 290.89 PRESS = 0.0 Etot = 19.5581 EKtot = 172.2615 EPtot = -152.7034 BOND = 47.4851 ANGLE = 164.6942 DIHED = 108.6325 1-4 NB = 32.9910 1-4 EEL = 561.7438 VDWAALS = -63.1322 EELEC = -672.8724 EGB = -344.1526 RESTRAINT = 11.9073 EAMBER (non-restraint) = -164.6106 ------------------------------------------------------------------------------ NSTEP = 2930000 TIME(PS) = 8860.000 TEMP(K) = 286.73 PRESS = 0.0 Etot = 12.9038 EKtot = 169.7956 EPtot = -156.8918 BOND = 55.4567 ANGLE = 153.1961 DIHED = 113.2769 1-4 NB = 35.3601 1-4 EEL = 547.6820 VDWAALS = -59.6791 EELEC = -662.9826 EGB = -348.6337 RESTRAINT = 9.4318 EAMBER (non-restraint) = -166.3236 ------------------------------------------------------------------------------ NSTEP = 2940000 TIME(PS) = 8880.000 TEMP(K) = 287.00 PRESS = 0.0 Etot = -6.0845 EKtot = 169.9574 EPtot = -176.0420 BOND = 39.0139 ANGLE = 150.4111 DIHED = 112.6252 1-4 NB = 32.1319 1-4 EEL = 563.4664 VDWAALS = -58.9118 EELEC = -664.7450 EGB = -357.3660 RESTRAINT = 7.3323 EAMBER (non-restraint) = -183.3742 ------------------------------------------------------------------------------ NSTEP = 2950000 TIME(PS) = 8900.000 TEMP(K) = 317.67 PRESS = 0.0 Etot = 34.4818 EKtot = 188.1192 EPtot = -153.6374 BOND = 46.5829 ANGLE = 148.9443 DIHED = 116.8102 1-4 NB = 33.5511 1-4 EEL = 564.8061 VDWAALS = -58.1536 EELEC = -670.4370 EGB = -353.3477 RESTRAINT = 17.6063 EAMBER (non-restraint) = -171.2437 ------------------------------------------------------------------------------ NSTEP = 2960000 TIME(PS) = 8920.000 TEMP(K) = 297.85 PRESS = 0.0 Etot = -6.8347 EKtot = 176.3808 EPtot = -183.2155 BOND = 53.1604 ANGLE = 144.5129 DIHED = 93.3365 1-4 NB = 34.9367 1-4 EEL = 556.7547 VDWAALS = -62.0300 EELEC = -665.1466 EGB = -350.4308 RESTRAINT = 11.6907 EAMBER (non-restraint) = -194.9062 ------------------------------------------------------------------------------ NSTEP = 2970000 TIME(PS) = 8940.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = 3.8448 EKtot = 188.7934 EPtot = -184.9485 BOND = 39.1170 ANGLE = 140.9083 DIHED = 103.8700 1-4 NB = 37.8933 1-4 EEL = 553.5483 VDWAALS = -61.1294 EELEC = -659.2811 EGB = -351.3179 RESTRAINT = 11.4431 EAMBER (non-restraint) = -196.3916 ------------------------------------------------------------------------------ NSTEP = 2980000 TIME(PS) = 8960.000 TEMP(K) = 292.46 PRESS = 0.0 Etot = 23.8715 EKtot = 173.1901 EPtot = -149.3187 BOND = 51.9495 ANGLE = 166.3590 DIHED = 114.4225 1-4 NB = 31.9696 1-4 EEL = 546.4398 VDWAALS = -59.3153 EELEC = -669.1218 EGB = -343.7936 RESTRAINT = 11.7717 EAMBER (non-restraint) = -161.0904 ------------------------------------------------------------------------------ NSTEP = 2990000 TIME(PS) = 8980.000 TEMP(K) = 288.13 PRESS = 0.0 Etot = 29.5905 EKtot = 170.6234 EPtot = -141.0329 BOND = 51.4626 ANGLE = 177.5809 DIHED = 107.8224 1-4 NB = 35.7051 1-4 EEL = 560.9901 VDWAALS = -60.6616 EELEC = -671.1371 EGB = -350.9127 RESTRAINT = 8.1175 EAMBER (non-restraint) = -149.1504 ------------------------------------------------------------------------------ NSTEP = 3000000 TIME(PS) = 9000.000 TEMP(K) = 313.99 PRESS = 0.0 Etot = 26.8625 EKtot = 185.9417 EPtot = -159.0792 BOND = 48.4581 ANGLE = 156.4155 DIHED = 110.7734 1-4 NB = 31.0340 1-4 EEL = 555.0596 VDWAALS = -53.8082 EELEC = -667.4885 EGB = -352.2387 RESTRAINT = 12.7154 EAMBER (non-restraint) = -171.7947 ------------------------------------------------------------------------------ NSTEP = 3010000 TIME(PS) = 9020.000 TEMP(K) = 289.08 PRESS = 0.0 Etot = 3.5087 EKtot = 171.1855 EPtot = -167.6768 BOND = 48.8765 ANGLE = 154.7921 DIHED = 111.3589 1-4 NB = 31.6633 1-4 EEL = 556.1073 VDWAALS = -60.6018 EELEC = -654.6223 EGB = -361.3216 RESTRAINT = 6.0708 EAMBER (non-restraint) = -173.7476 ------------------------------------------------------------------------------ NSTEP = 3020000 TIME(PS) = 9040.000 TEMP(K) = 293.52 PRESS = 0.0 Etot = -10.2345 EKtot = 173.8174 EPtot = -184.0518 BOND = 49.1813 ANGLE = 144.6218 DIHED = 100.1394 1-4 NB = 33.2231 1-4 EEL = 551.9237 VDWAALS = -60.8963 EELEC = -652.2078 EGB = -359.7084 RESTRAINT = 9.6714 EAMBER (non-restraint) = -193.7232 ------------------------------------------------------------------------------ NSTEP = 3030000 TIME(PS) = 9060.000 TEMP(K) = 285.58 PRESS = 0.0 Etot = -6.8091 EKtot = 169.1160 EPtot = -175.9251 BOND = 47.1353 ANGLE = 142.7448 DIHED = 112.7274 1-4 NB = 35.9216 1-4 EEL = 555.2848 VDWAALS = -60.3218 EELEC = -649.4704 EGB = -367.5778 RESTRAINT = 7.6309 EAMBER (non-restraint) = -183.5560 ------------------------------------------------------------------------------ NSTEP = 3040000 TIME(PS) = 9080.000 TEMP(K) = 318.07 PRESS = 0.0 Etot = 19.9002 EKtot = 188.3564 EPtot = -168.4562 BOND = 53.9426 ANGLE = 162.2910 DIHED = 102.3041 1-4 NB = 29.8931 1-4 EEL = 548.3927 VDWAALS = -64.4095 EELEC = -651.2042 EGB = -359.0869 RESTRAINT = 9.4209 EAMBER (non-restraint) = -177.8771 ------------------------------------------------------------------------------ NSTEP = 3050000 TIME(PS) = 9100.000 TEMP(K) = 320.27 PRESS = 0.0 Etot = 33.8028 EKtot = 189.6565 EPtot = -155.8537 BOND = 45.2329 ANGLE = 177.2122 DIHED = 111.6194 1-4 NB = 32.4984 1-4 EEL = 540.2164 VDWAALS = -62.8591 EELEC = -637.2042 EGB = -372.1674 RESTRAINT = 9.5977 EAMBER (non-restraint) = -165.4514 ------------------------------------------------------------------------------ NSTEP = 3060000 TIME(PS) = 9120.000 TEMP(K) = 283.69 PRESS = 0.0 Etot = 15.1453 EKtot = 167.9962 EPtot = -152.8509 BOND = 51.9743 ANGLE = 161.7994 DIHED = 104.9604 1-4 NB = 37.1427 1-4 EEL = 558.5462 VDWAALS = -57.1472 EELEC = -657.2048 EGB = -360.8461 RESTRAINT = 7.9241 EAMBER (non-restraint) = -160.7750 ------------------------------------------------------------------------------ NSTEP = 3070000 TIME(PS) = 9140.000 TEMP(K) = 305.83 PRESS = 0.0 Etot = 10.2642 EKtot = 181.1078 EPtot = -170.8436 BOND = 45.0792 ANGLE = 157.5890 DIHED = 105.8607 1-4 NB = 32.1560 1-4 EEL = 538.8160 VDWAALS = -59.7053 EELEC = -641.4401 EGB = -363.0326 RESTRAINT = 13.8335 EAMBER (non-restraint) = -184.6771 ------------------------------------------------------------------------------ NSTEP = 3080000 TIME(PS) = 9160.000 TEMP(K) = 310.93 PRESS = 0.0 Etot = 11.3085 EKtot = 184.1268 EPtot = -172.8183 BOND = 38.3420 ANGLE = 157.4703 DIHED = 113.0588 1-4 NB = 31.6959 1-4 EEL = 549.7537 VDWAALS = -62.8481 EELEC = -660.2214 EGB = -351.2410 RESTRAINT = 11.1715 EAMBER (non-restraint) = -183.9898 ------------------------------------------------------------------------------ NSTEP = 3090000 TIME(PS) = 9180.000 TEMP(K) = 297.73 PRESS = 0.0 Etot = 6.5333 EKtot = 176.3128 EPtot = -169.7795 BOND = 54.0481 ANGLE = 158.3778 DIHED = 104.7003 1-4 NB = 34.2888 1-4 EEL = 546.2659 VDWAALS = -63.1373 EELEC = -649.5407 EGB = -362.3052 RESTRAINT = 7.5228 EAMBER (non-restraint) = -177.3023 ------------------------------------------------------------------------------ NSTEP = 3100000 TIME(PS) = 9200.000 TEMP(K) = 306.18 PRESS = 0.0 Etot = 2.4319 EKtot = 181.3163 EPtot = -178.8844 BOND = 47.6510 ANGLE = 157.8480 DIHED = 100.5343 1-4 NB = 32.1924 1-4 EEL = 553.8213 VDWAALS = -63.7872 EELEC = -657.8784 EGB = -361.3588 RESTRAINT = 12.0930 EAMBER (non-restraint) = -190.9774 ------------------------------------------------------------------------------ NSTEP = 3110000 TIME(PS) = 9220.000 TEMP(K) = 293.04 PRESS = 0.0 Etot = 3.3396 EKtot = 173.5337 EPtot = -170.1941 BOND = 47.7362 ANGLE = 150.0896 DIHED = 106.8745 1-4 NB = 35.1078 1-4 EEL = 557.4647 VDWAALS = -60.2750 EELEC = -669.0080 EGB = -349.4275 RESTRAINT = 11.2436 EAMBER (non-restraint) = -181.4377 ------------------------------------------------------------------------------ NSTEP = 3120000 TIME(PS) = 9240.000 TEMP(K) = 288.68 PRESS = 0.0 Etot = -17.8209 EKtot = 170.9521 EPtot = -188.7731 BOND = 47.1507 ANGLE = 142.5946 DIHED = 104.1145 1-4 NB = 31.8835 1-4 EEL = 544.7144 VDWAALS = -62.9135 EELEC = -644.9721 EGB = -363.3254 RESTRAINT = 11.9802 EAMBER (non-restraint) = -200.7532 ------------------------------------------------------------------------------ NSTEP = 3130000 TIME(PS) = 9260.000 TEMP(K) = 285.86 PRESS = 0.0 Etot = -12.1012 EKtot = 169.2810 EPtot = -181.3822 BOND = 48.7660 ANGLE = 155.0555 DIHED = 101.0832 1-4 NB = 32.8104 1-4 EEL = 546.1816 VDWAALS = -60.6226 EELEC = -668.2629 EGB = -346.6288 RESTRAINT = 10.2354 EAMBER (non-restraint) = -191.6176 ------------------------------------------------------------------------------ NSTEP = 3140000 TIME(PS) = 9280.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = 42.2753 EKtot = 206.0967 EPtot = -163.8214 BOND = 55.3002 ANGLE = 146.9967 DIHED = 117.9871 1-4 NB = 35.5103 1-4 EEL = 543.9492 VDWAALS = -59.5562 EELEC = -664.0633 EGB = -349.7855 RESTRAINT = 9.8401 EAMBER (non-restraint) = -173.6615 ------------------------------------------------------------------------------ NSTEP = 3150000 TIME(PS) = 9300.000 TEMP(K) = 285.52 PRESS = 0.0 Etot = -2.6014 EKtot = 169.0822 EPtot = -171.6835 BOND = 50.0555 ANGLE = 155.1834 DIHED = 109.0138 1-4 NB = 31.5171 1-4 EEL = 544.1429 VDWAALS = -61.4311 EELEC = -652.0900 EGB = -353.9736 RESTRAINT = 5.8985 EAMBER (non-restraint) = -177.5820 ------------------------------------------------------------------------------ NSTEP = 3160000 TIME(PS) = 9320.000 TEMP(K) = 290.72 PRESS = 0.0 Etot = -4.8846 EKtot = 172.1614 EPtot = -177.0460 BOND = 51.6494 ANGLE = 151.0985 DIHED = 105.0762 1-4 NB = 34.3484 1-4 EEL = 544.0541 VDWAALS = -59.4258 EELEC = -663.2990 EGB = -347.7532 RESTRAINT = 7.2054 EAMBER (non-restraint) = -184.2514 ------------------------------------------------------------------------------ NSTEP = 3170000 TIME(PS) = 9340.000 TEMP(K) = 277.54 PRESS = 0.0 Etot = -6.4963 EKtot = 164.3549 EPtot = -170.8512 BOND = 45.7923 ANGLE = 156.4506 DIHED = 118.8048 1-4 NB = 30.3726 1-4 EEL = 545.1034 VDWAALS = -61.3482 EELEC = -665.2019 EGB = -351.4623 RESTRAINT = 10.6376 EAMBER (non-restraint) = -181.4888 ------------------------------------------------------------------------------ NSTEP = 3180000 TIME(PS) = 9360.000 TEMP(K) = 308.81 PRESS = 0.0 Etot = 9.1604 EKtot = 182.8726 EPtot = -173.7122 BOND = 44.9560 ANGLE = 151.3725 DIHED = 111.7997 1-4 NB = 30.8923 1-4 EEL = 552.7490 VDWAALS = -61.6200 EELEC = -638.2671 EGB = -374.4235 RESTRAINT = 8.8290 EAMBER (non-restraint) = -182.5412 ------------------------------------------------------------------------------ NSTEP = 3190000 TIME(PS) = 9380.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = 0.1974 EKtot = 178.5731 EPtot = -178.3757 BOND = 52.3946 ANGLE = 151.0613 DIHED = 108.1200 1-4 NB = 32.9012 1-4 EEL = 544.5154 VDWAALS = -63.7270 EELEC = -643.5095 EGB = -369.0154 RESTRAINT = 8.8838 EAMBER (non-restraint) = -187.2595 ------------------------------------------------------------------------------ NSTEP = 3200000 TIME(PS) = 9400.000 TEMP(K) = 258.31 PRESS = 0.0 Etot = -19.8701 EKtot = 152.9661 EPtot = -172.8362 BOND = 54.2140 ANGLE = 154.1409 DIHED = 104.9899 1-4 NB = 33.7204 1-4 EEL = 555.7798 VDWAALS = -58.2275 EELEC = -658.6312 EGB = -366.5467 RESTRAINT = 7.7240 EAMBER (non-restraint) = -180.5602 ------------------------------------------------------------------------------ NSTEP = 3210000 TIME(PS) = 9420.000 TEMP(K) = 294.12 PRESS = 0.0 Etot = -9.1998 EKtot = 174.1718 EPtot = -183.3716 BOND = 41.4621 ANGLE = 157.5553 DIHED = 106.3463 1-4 NB = 30.8767 1-4 EEL = 556.0083 VDWAALS = -61.1992 EELEC = -662.0670 EGB = -362.6996 RESTRAINT = 10.3455 EAMBER (non-restraint) = -193.7171 ------------------------------------------------------------------------------ NSTEP = 3220000 TIME(PS) = 9440.000 TEMP(K) = 272.27 PRESS = 0.0 Etot = 2.0921 EKtot = 161.2317 EPtot = -159.1396 BOND = 52.5977 ANGLE = 153.6270 DIHED = 120.4290 1-4 NB = 30.9670 1-4 EEL = 545.7682 VDWAALS = -67.2884 EELEC = -650.7851 EGB = -357.3179 RESTRAINT = 12.8629 EAMBER (non-restraint) = -172.0025 ------------------------------------------------------------------------------ NSTEP = 3230000 TIME(PS) = 9460.000 TEMP(K) = 279.88 PRESS = 0.0 Etot = -14.4339 EKtot = 165.7385 EPtot = -180.1725 BOND = 52.7416 ANGLE = 154.9938 DIHED = 103.4654 1-4 NB = 31.9842 1-4 EEL = 549.5910 VDWAALS = -62.7987 EELEC = -656.4841 EGB = -358.9434 RESTRAINT = 5.2778 EAMBER (non-restraint) = -185.4503 ------------------------------------------------------------------------------ NSTEP = 3240000 TIME(PS) = 9480.000 TEMP(K) = 287.12 PRESS = 0.0 Etot = 5.0105 EKtot = 170.0290 EPtot = -165.0185 BOND = 39.9085 ANGLE = 160.6056 DIHED = 107.5134 1-4 NB = 35.7117 1-4 EEL = 568.7511 VDWAALS = -58.7839 EELEC = -668.5092 EGB = -357.9748 RESTRAINT = 7.7592 EAMBER (non-restraint) = -172.7777 ------------------------------------------------------------------------------ NSTEP = 3250000 TIME(PS) = 9500.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = 5.0787 EKtot = 178.9525 EPtot = -173.8738 BOND = 49.6180 ANGLE = 156.7132 DIHED = 96.3765 1-4 NB = 38.1003 1-4 EEL = 546.4223 VDWAALS = -61.6716 EELEC = -660.5954 EGB = -350.2851 RESTRAINT = 11.4481 EAMBER (non-restraint) = -185.3220 ------------------------------------------------------------------------------ NSTEP = 3260000 TIME(PS) = 9520.000 TEMP(K) = 282.91 PRESS = 0.0 Etot = -0.7251 EKtot = 167.5354 EPtot = -168.2605 BOND = 51.5826 ANGLE = 157.7516 DIHED = 106.7146 1-4 NB = 31.0577 1-4 EEL = 557.7544 VDWAALS = -61.3646 EELEC = -657.8576 EGB = -363.6037 RESTRAINT = 9.7046 EAMBER (non-restraint) = -177.9651 ------------------------------------------------------------------------------ NSTEP = 3270000 TIME(PS) = 9540.000 TEMP(K) = 308.85 PRESS = 0.0 Etot = 18.6038 EKtot = 182.8952 EPtot = -164.2914 BOND = 42.8285 ANGLE = 158.3170 DIHED = 110.8685 1-4 NB = 34.6442 1-4 EEL = 551.8011 VDWAALS = -55.8242 EELEC = -656.0625 EGB = -362.4869 RESTRAINT = 11.6229 EAMBER (non-restraint) = -175.9143 ------------------------------------------------------------------------------ NSTEP = 3280000 TIME(PS) = 9560.000 TEMP(K) = 331.33 PRESS = 0.0 Etot = 35.1141 EKtot = 196.2064 EPtot = -161.0923 BOND = 52.8237 ANGLE = 152.8825 DIHED = 112.9716 1-4 NB = 35.0151 1-4 EEL = 547.3483 VDWAALS = -62.0770 EELEC = -656.5632 EGB = -353.1495 RESTRAINT = 9.6562 EAMBER (non-restraint) = -170.7486 ------------------------------------------------------------------------------ NSTEP = 3290000 TIME(PS) = 9580.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -2.7647 EKtot = 179.4076 EPtot = -182.1723 BOND = 41.7714 ANGLE = 154.9888 DIHED = 105.6870 1-4 NB = 30.7459 1-4 EEL = 563.6483 VDWAALS = -62.7803 EELEC = -679.0512 EGB = -348.1539 RESTRAINT = 10.9716 EAMBER (non-restraint) = -193.1439 ------------------------------------------------------------------------------ NSTEP = 3300000 TIME(PS) = 9600.000 TEMP(K) = 294.24 PRESS = 0.0 Etot = 4.3995 EKtot = 174.2438 EPtot = -169.8444 BOND = 46.5616 ANGLE = 160.9831 DIHED = 107.6047 1-4 NB = 31.7504 1-4 EEL = 550.6402 VDWAALS = -60.9162 EELEC = -652.4418 EGB = -362.5745 RESTRAINT = 8.5482 EAMBER (non-restraint) = -178.3925 ------------------------------------------------------------------------------ NSTEP = 3310000 TIME(PS) = 9620.000 TEMP(K) = 268.61 PRESS = 0.0 Etot = -4.0262 EKtot = 159.0657 EPtot = -163.0919 BOND = 51.8671 ANGLE = 158.6613 DIHED = 107.6361 1-4 NB = 33.3257 1-4 EEL = 557.5039 VDWAALS = -55.7082 EELEC = -652.7307 EGB = -370.5491 RESTRAINT = 6.9020 EAMBER (non-restraint) = -169.9939 ------------------------------------------------------------------------------ NSTEP = 3320000 TIME(PS) = 9640.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = 8.3287 EKtot = 178.2328 EPtot = -169.9041 BOND = 52.5860 ANGLE = 153.7016 DIHED = 103.7496 1-4 NB = 35.4233 1-4 EEL = 550.0644 VDWAALS = -59.5416 EELEC = -664.8464 EGB = -349.1878 RESTRAINT = 8.1466 EAMBER (non-restraint) = -178.0507 ------------------------------------------------------------------------------ NSTEP = 3330000 TIME(PS) = 9660.000 TEMP(K) = 304.42 PRESS = 0.0 Etot = 3.0095 EKtot = 180.2712 EPtot = -177.2616 BOND = 47.4353 ANGLE = 147.5724 DIHED = 110.7391 1-4 NB = 35.1319 1-4 EEL = 558.6862 VDWAALS = -63.1943 EELEC = -677.0007 EGB = -346.1436 RESTRAINT = 9.5121 EAMBER (non-restraint) = -186.7738 ------------------------------------------------------------------------------ NSTEP = 3340000 TIME(PS) = 9680.000 TEMP(K) = 299.63 PRESS = 0.0 Etot = -9.4604 EKtot = 177.4384 EPtot = -186.8989 BOND = 54.7017 ANGLE = 146.4153 DIHED = 101.3674 1-4 NB = 32.4382 1-4 EEL = 556.8060 VDWAALS = -64.6824 EELEC = -657.7313 EGB = -365.4598 RESTRAINT = 9.2461 EAMBER (non-restraint) = -196.1450 ------------------------------------------------------------------------------ NSTEP = 3350000 TIME(PS) = 9700.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = 11.6068 EKtot = 178.9572 EPtot = -167.3504 BOND = 39.4597 ANGLE = 172.3570 DIHED = 109.7468 1-4 NB = 32.1510 1-4 EEL = 554.9100 VDWAALS = -61.4983 EELEC = -660.2914 EGB = -360.2975 RESTRAINT = 6.1124 EAMBER (non-restraint) = -173.4628 ------------------------------------------------------------------------------ NSTEP = 3360000 TIME(PS) = 9720.000 TEMP(K) = 289.27 PRESS = 0.0 Etot = -19.4014 EKtot = 171.2983 EPtot = -190.6997 BOND = 42.2740 ANGLE = 153.8844 DIHED = 97.0336 1-4 NB = 30.5629 1-4 EEL = 545.9397 VDWAALS = -59.8871 EELEC = -653.6316 EGB = -359.3486 RESTRAINT = 12.4731 EAMBER (non-restraint) = -203.1728 ------------------------------------------------------------------------------ NSTEP = 3370000 TIME(PS) = 9740.000 TEMP(K) = 330.83 PRESS = 0.0 Etot = 34.8693 EKtot = 195.9114 EPtot = -161.0420 BOND = 48.0301 ANGLE = 162.6454 DIHED = 115.1782 1-4 NB = 35.0174 1-4 EEL = 557.2274 VDWAALS = -60.5107 EELEC = -677.9661 EGB = -353.3117 RESTRAINT = 12.6479 EAMBER (non-restraint) = -173.6899 ------------------------------------------------------------------------------ NSTEP = 3380000 TIME(PS) = 9760.000 TEMP(K) = 278.93 PRESS = 0.0 Etot = -6.5843 EKtot = 165.1760 EPtot = -171.7603 BOND = 51.5020 ANGLE = 157.1984 DIHED = 98.1728 1-4 NB = 33.9976 1-4 EEL = 557.3008 VDWAALS = -58.9468 EELEC = -666.1337 EGB = -352.1433 RESTRAINT = 7.2919 EAMBER (non-restraint) = -179.0522 ------------------------------------------------------------------------------ NSTEP = 3390000 TIME(PS) = 9780.000 TEMP(K) = 316.12 PRESS = 0.0 Etot = 0.3528 EKtot = 187.2002 EPtot = -186.8474 BOND = 36.7844 ANGLE = 153.1156 DIHED = 105.5155 1-4 NB = 34.1673 1-4 EEL = 562.6346 VDWAALS = -58.4198 EELEC = -671.9366 EGB = -356.4898 RESTRAINT = 7.7815 EAMBER (non-restraint) = -194.6289 ------------------------------------------------------------------------------ NSTEP = 3400000 TIME(PS) = 9800.000 TEMP(K) = 271.72 PRESS = 0.0 Etot = -18.4587 EKtot = 160.9053 EPtot = -179.3640 BOND = 50.2944 ANGLE = 153.0346 DIHED = 104.3940 1-4 NB = 33.2811 1-4 EEL = 548.9269 VDWAALS = -62.0792 EELEC = -653.3440 EGB = -359.8522 RESTRAINT = 5.9804 EAMBER (non-restraint) = -185.3444 ------------------------------------------------------------------------------ NSTEP = 3410000 TIME(PS) = 9820.000 TEMP(K) = 278.16 PRESS = 0.0 Etot = -16.8239 EKtot = 164.7194 EPtot = -181.5433 BOND = 49.8923 ANGLE = 150.6672 DIHED = 110.0691 1-4 NB = 32.5072 1-4 EEL = 550.3159 VDWAALS = -61.2626 EELEC = -660.0959 EGB = -360.4809 RESTRAINT = 6.8445 EAMBER (non-restraint) = -188.3878 ------------------------------------------------------------------------------ NSTEP = 3420000 TIME(PS) = 9840.000 TEMP(K) = 316.71 PRESS = 0.0 Etot = 12.6046 EKtot = 187.5526 EPtot = -174.9480 BOND = 44.5910 ANGLE = 155.1017 DIHED = 104.6666 1-4 NB = 31.9734 1-4 EEL = 557.8776 VDWAALS = -59.0581 EELEC = -670.7527 EGB = -353.3551 RESTRAINT = 14.0076 EAMBER (non-restraint) = -188.9556 ------------------------------------------------------------------------------ NSTEP = 3430000 TIME(PS) = 9860.000 TEMP(K) = 292.38 PRESS = 0.0 Etot = -8.7539 EKtot = 173.1448 EPtot = -181.8987 BOND = 51.9800 ANGLE = 135.8888 DIHED = 105.8018 1-4 NB = 36.6649 1-4 EEL = 565.1532 VDWAALS = -57.0955 EELEC = -677.1417 EGB = -353.8820 RESTRAINT = 10.7317 EAMBER (non-restraint) = -192.6305 ------------------------------------------------------------------------------ NSTEP = 3440000 TIME(PS) = 9880.000 TEMP(K) = 294.19 PRESS = 0.0 Etot = 14.4748 EKtot = 174.2141 EPtot = -159.7393 BOND = 51.4649 ANGLE = 148.6451 DIHED = 102.9795 1-4 NB = 43.8706 1-4 EEL = 558.0290 VDWAALS = -58.0417 EELEC = -656.3603 EGB = -359.3189 RESTRAINT = 8.9926 EAMBER (non-restraint) = -168.7319 ------------------------------------------------------------------------------ NSTEP = 3450000 TIME(PS) = 9900.000 TEMP(K) = 293.95 PRESS = 0.0 Etot = -5.7358 EKtot = 174.0709 EPtot = -179.8067 BOND = 44.7479 ANGLE = 151.5336 DIHED = 106.4455 1-4 NB = 33.2399 1-4 EEL = 538.7971 VDWAALS = -59.0006 EELEC = -645.5444 EGB = -358.7361 RESTRAINT = 8.7105 EAMBER (non-restraint) = -188.5173 ------------------------------------------------------------------------------ NSTEP = 3460000 TIME(PS) = 9920.000 TEMP(K) = 298.63 PRESS = 0.0 Etot = 7.4096 EKtot = 176.8424 EPtot = -169.4328 BOND = 43.8331 ANGLE = 158.5904 DIHED = 110.6220 1-4 NB = 33.8787 1-4 EEL = 556.5382 VDWAALS = -60.1994 EELEC = -653.8779 EGB = -366.4849 RESTRAINT = 7.6670 EAMBER (non-restraint) = -177.0998 ------------------------------------------------------------------------------ NSTEP = 3470000 TIME(PS) = 9940.000 TEMP(K) = 284.93 PRESS = 0.0 Etot = -5.4446 EKtot = 168.7284 EPtot = -174.1730 BOND = 55.1877 ANGLE = 150.2439 DIHED = 102.2120 1-4 NB = 36.1494 1-4 EEL = 556.4026 VDWAALS = -61.2192 EELEC = -670.3569 EGB = -349.3247 RESTRAINT = 6.5322 EAMBER (non-restraint) = -180.7052 ------------------------------------------------------------------------------ NSTEP = 3480000 TIME(PS) = 9960.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = 2.5962 EKtot = 178.5260 EPtot = -175.9298 BOND = 56.1493 ANGLE = 145.2025 DIHED = 101.3937 1-4 NB = 34.4323 1-4 EEL = 552.1189 VDWAALS = -58.7893 EELEC = -659.6550 EGB = -357.6081 RESTRAINT = 10.8260 EAMBER (non-restraint) = -186.7558 ------------------------------------------------------------------------------ NSTEP = 3490000 TIME(PS) = 9980.000 TEMP(K) = 293.22 PRESS = 0.0 Etot = -3.4214 EKtot = 173.6412 EPtot = -177.0626 BOND = 42.2550 ANGLE = 156.6802 DIHED = 105.5463 1-4 NB = 33.5549 1-4 EEL = 550.9389 VDWAALS = -59.9132 EELEC = -654.7000 EGB = -362.0149 RESTRAINT = 10.5902 EAMBER (non-restraint) = -187.6528 ------------------------------------------------------------------------------ NSTEP = 3500000 TIME(PS) = 10000.000 TEMP(K) = 296.59 PRESS = 0.0 Etot = 2.4406 EKtot = 175.6357 EPtot = -173.1951 BOND = 48.4606 ANGLE = 146.7890 DIHED = 110.0366 1-4 NB = 37.5456 1-4 EEL = 564.0507 VDWAALS = -58.8484 EELEC = -667.3696 EGB = -364.4904 RESTRAINT = 10.6307 EAMBER (non-restraint) = -183.8258 ------------------------------------------------------------------------------ NSTEP = 3510000 TIME(PS) = 10020.000 TEMP(K) = 270.50 PRESS = 0.0 Etot = 4.2389 EKtot = 160.1834 EPtot = -155.9445 BOND = 48.7793 ANGLE = 162.3161 DIHED = 114.8567 1-4 NB = 30.7938 1-4 EEL = 558.6741 VDWAALS = -57.8290 EELEC = -658.4981 EGB = -365.6924 RESTRAINT = 10.6549 EAMBER (non-restraint) = -166.5994 ------------------------------------------------------------------------------ NSTEP = 3520000 TIME(PS) = 10040.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -8.9331 EKtot = 178.6118 EPtot = -187.5449 BOND = 46.1605 ANGLE = 143.2291 DIHED = 109.4688 1-4 NB = 33.8723 1-4 EEL = 556.8255 VDWAALS = -61.6427 EELEC = -662.8413 EGB = -361.3336 RESTRAINT = 8.7165 EAMBER (non-restraint) = -196.2615 ------------------------------------------------------------------------------ NSTEP = 3530000 TIME(PS) = 10060.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = 19.8934 EKtot = 179.7602 EPtot = -159.8668 BOND = 53.7727 ANGLE = 159.9980 DIHED = 107.4394 1-4 NB = 31.1263 1-4 EEL = 552.4162 VDWAALS = -62.4512 EELEC = -648.1626 EGB = -367.2458 RESTRAINT = 13.2402 EAMBER (non-restraint) = -173.1070 ------------------------------------------------------------------------------ NSTEP = 3540000 TIME(PS) = 10080.000 TEMP(K) = 289.01 PRESS = 0.0 Etot = 18.4096 EKtot = 171.1447 EPtot = -152.7350 BOND = 57.9110 ANGLE = 159.8458 DIHED = 113.8735 1-4 NB = 31.3078 1-4 EEL = 550.8723 VDWAALS = -57.0500 EELEC = -656.1361 EGB = -363.0419 RESTRAINT = 9.6824 EAMBER (non-restraint) = -162.4175 ------------------------------------------------------------------------------ NSTEP = 3550000 TIME(PS) = 10100.000 TEMP(K) = 273.14 PRESS = 0.0 Etot = -18.2993 EKtot = 161.7490 EPtot = -180.0484 BOND = 47.0748 ANGLE = 132.5262 DIHED = 113.0394 1-4 NB = 35.6434 1-4 EEL = 559.3385 VDWAALS = -58.0245 EELEC = -666.0203 EGB = -353.6773 RESTRAINT = 10.0514 EAMBER (non-restraint) = -190.0998 ------------------------------------------------------------------------------ NSTEP = 3560000 TIME(PS) = 10120.000 TEMP(K) = 272.75 PRESS = 0.0 Etot = -16.7650 EKtot = 161.5180 EPtot = -178.2830 BOND = 53.6824 ANGLE = 159.7499 DIHED = 96.0935 1-4 NB = 32.4679 1-4 EEL = 552.4473 VDWAALS = -60.3120 EELEC = -655.5372 EGB = -363.7289 RESTRAINT = 6.8543 EAMBER (non-restraint) = -185.1372 ------------------------------------------------------------------------------ NSTEP = 3570000 TIME(PS) = 10140.000 TEMP(K) = 303.78 PRESS = 0.0 Etot = 21.8303 EKtot = 179.8947 EPtot = -158.0644 BOND = 43.7502 ANGLE = 162.9410 DIHED = 118.1016 1-4 NB = 32.2230 1-4 EEL = 551.1181 VDWAALS = -59.1688 EELEC = -656.8592 EGB = -360.7106 RESTRAINT = 10.5404 EAMBER (non-restraint) = -168.6048 ------------------------------------------------------------------------------ NSTEP = 3580000 TIME(PS) = 10160.000 TEMP(K) = 326.36 PRESS = 0.0 Etot = 23.6662 EKtot = 193.2620 EPtot = -169.5958 BOND = 56.6606 ANGLE = 151.0676 DIHED = 108.6103 1-4 NB = 32.6376 1-4 EEL = 552.6674 VDWAALS = -63.9862 EELEC = -656.6983 EGB = -359.2663 RESTRAINT = 8.7116 EAMBER (non-restraint) = -178.3074 ------------------------------------------------------------------------------ NSTEP = 3590000 TIME(PS) = 10180.000 TEMP(K) = 309.39 PRESS = 0.0 Etot = 8.8612 EKtot = 183.2167 EPtot = -174.3555 BOND = 42.1005 ANGLE = 149.0581 DIHED = 112.5908 1-4 NB = 36.9428 1-4 EEL = 550.2981 VDWAALS = -59.4558 EELEC = -654.1895 EGB = -362.9533 RESTRAINT = 11.2527 EAMBER (non-restraint) = -185.6082 ------------------------------------------------------------------------------ NSTEP = 3600000 TIME(PS) = 10200.000 TEMP(K) = 317.39 PRESS = 0.0 Etot = 19.5400 EKtot = 187.9505 EPtot = -168.4106 BOND = 50.0612 ANGLE = 154.1157 DIHED = 109.2578 1-4 NB = 30.4004 1-4 EEL = 555.7613 VDWAALS = -55.4872 EELEC = -657.3103 EGB = -364.3993 RESTRAINT = 9.1897 EAMBER (non-restraint) = -177.6002 ------------------------------------------------------------------------------ NSTEP = 3610000 TIME(PS) = 10220.000 TEMP(K) = 320.98 PRESS = 0.0 Etot = 15.3050 EKtot = 190.0798 EPtot = -174.7749 BOND = 42.1488 ANGLE = 148.8363 DIHED = 108.5314 1-4 NB = 37.7382 1-4 EEL = 565.5064 VDWAALS = -59.2077 EELEC = -674.8300 EGB = -351.9865 RESTRAINT = 8.4881 EAMBER (non-restraint) = -183.2630 ------------------------------------------------------------------------------ NSTEP = 3620000 TIME(PS) = 10240.000 TEMP(K) = 293.21 PRESS = 0.0 Etot = 1.6791 EKtot = 173.6349 EPtot = -171.9558 BOND = 54.4455 ANGLE = 157.5379 DIHED = 105.7209 1-4 NB = 31.1475 1-4 EEL = 552.3136 VDWAALS = -64.1022 EELEC = -656.3163 EGB = -362.8299 RESTRAINT = 10.1271 EAMBER (non-restraint) = -182.0829 ------------------------------------------------------------------------------ NSTEP = 3630000 TIME(PS) = 10260.000 TEMP(K) = 294.81 PRESS = 0.0 Etot = -4.6165 EKtot = 174.5822 EPtot = -179.1987 BOND = 46.1735 ANGLE = 151.6175 DIHED = 99.1757 1-4 NB = 31.5576 1-4 EEL = 550.9793 VDWAALS = -55.3531 EELEC = -656.6547 EGB = -356.2663 RESTRAINT = 9.5718 EAMBER (non-restraint) = -188.7705 ------------------------------------------------------------------------------ NSTEP = 3640000 TIME(PS) = 10280.000 TEMP(K) = 312.11 PRESS = 0.0 Etot = 24.0623 EKtot = 184.8256 EPtot = -160.7633 BOND = 53.4856 ANGLE = 160.4834 DIHED = 111.4242 1-4 NB = 33.0321 1-4 EEL = 557.2673 VDWAALS = -65.1479 EELEC = -669.3820 EGB = -350.4313 RESTRAINT = 8.5052 EAMBER (non-restraint) = -169.2685 ------------------------------------------------------------------------------ NSTEP = 3650000 TIME(PS) = 10300.000 TEMP(K) = 309.99 PRESS = 0.0 Etot = 7.0642 EKtot = 183.5704 EPtot = -176.5062 BOND = 52.1558 ANGLE = 151.9644 DIHED = 103.0642 1-4 NB = 30.3091 1-4 EEL = 539.1819 VDWAALS = -60.3942 EELEC = -636.2290 EGB = -368.7440 RESTRAINT = 12.1856 EAMBER (non-restraint) = -188.6918 ------------------------------------------------------------------------------ NSTEP = 3660000 TIME(PS) = 10320.000 TEMP(K) = 332.67 PRESS = 0.0 Etot = 36.5231 EKtot = 197.0001 EPtot = -160.4770 BOND = 48.1624 ANGLE = 156.7569 DIHED = 118.7797 1-4 NB = 36.6010 1-4 EEL = 558.2281 VDWAALS = -61.1942 EELEC = -668.9381 EGB = -358.2007 RESTRAINT = 9.3279 EAMBER (non-restraint) = -169.8049 ------------------------------------------------------------------------------ NSTEP = 3670000 TIME(PS) = 10340.000 TEMP(K) = 284.49 PRESS = 0.0 Etot = 4.3452 EKtot = 168.4725 EPtot = -164.1274 BOND = 57.0693 ANGLE = 148.6946 DIHED = 106.9872 1-4 NB = 32.3262 1-4 EEL = 563.8540 VDWAALS = -61.5261 EELEC = -677.7665 EGB = -345.8946 RESTRAINT = 12.1285 EAMBER (non-restraint) = -176.2558 ------------------------------------------------------------------------------ NSTEP = 3680000 TIME(PS) = 10360.000 TEMP(K) = 291.94 PRESS = 0.0 Etot = 12.9925 EKtot = 172.8846 EPtot = -159.8921 BOND = 50.6921 ANGLE = 158.8327 DIHED = 114.5587 1-4 NB = 30.1831 1-4 EEL = 550.5014 VDWAALS = -62.7790 EELEC = -659.3237 EGB = -355.0976 RESTRAINT = 12.5403 EAMBER (non-restraint) = -172.4323 ------------------------------------------------------------------------------ NSTEP = 3690000 TIME(PS) = 10380.000 TEMP(K) = 276.72 PRESS = 0.0 Etot = -19.0467 EKtot = 163.8700 EPtot = -182.9167 BOND = 47.4119 ANGLE = 149.9690 DIHED = 100.5175 1-4 NB = 33.2579 1-4 EEL = 553.5890 VDWAALS = -59.8518 EELEC = -663.6064 EGB = -352.1035 RESTRAINT = 7.8997 EAMBER (non-restraint) = -190.8164 ------------------------------------------------------------------------------ NSTEP = 3700000 TIME(PS) = 10400.000 TEMP(K) = 282.61 PRESS = 0.0 Etot = -10.1679 EKtot = 167.3546 EPtot = -177.5225 BOND = 49.6791 ANGLE = 152.6502 DIHED = 104.1130 1-4 NB = 34.1164 1-4 EEL = 551.1250 VDWAALS = -60.8820 EELEC = -661.7135 EGB = -355.4494 RESTRAINT = 8.8386 EAMBER (non-restraint) = -186.3611 ------------------------------------------------------------------------------ NSTEP = 3710000 TIME(PS) = 10420.000 TEMP(K) = 313.24 PRESS = 0.0 Etot = 22.6154 EKtot = 185.4975 EPtot = -162.8821 BOND = 39.5394 ANGLE = 159.1488 DIHED = 116.7068 1-4 NB = 34.6328 1-4 EEL = 560.2457 VDWAALS = -63.0516 EELEC = -658.9475 EGB = -362.8506 RESTRAINT = 11.6940 EAMBER (non-restraint) = -174.5761 ------------------------------------------------------------------------------ NSTEP = 3720000 TIME(PS) = 10440.000 TEMP(K) = 287.05 PRESS = 0.0 Etot = -14.4580 EKtot = 169.9837 EPtot = -184.4417 BOND = 53.3091 ANGLE = 131.5863 DIHED = 106.5588 1-4 NB = 36.7645 1-4 EEL = 557.7695 VDWAALS = -59.8849 EELEC = -668.6335 EGB = -349.9686 RESTRAINT = 8.0573 EAMBER (non-restraint) = -192.4990 ------------------------------------------------------------------------------ NSTEP = 3730000 TIME(PS) = 10460.000 TEMP(K) = 289.79 PRESS = 0.0 Etot = 7.0714 EKtot = 171.6080 EPtot = -164.5366 BOND = 52.6303 ANGLE = 157.7102 DIHED = 108.8195 1-4 NB = 33.6899 1-4 EEL = 565.2957 VDWAALS = -65.3555 EELEC = -669.9674 EGB = -357.3982 RESTRAINT = 10.0388 EAMBER (non-restraint) = -174.5754 ------------------------------------------------------------------------------ NSTEP = 3740000 TIME(PS) = 10480.000 TEMP(K) = 297.13 PRESS = 0.0 Etot = 10.0153 EKtot = 175.9544 EPtot = -165.9391 BOND = 47.8426 ANGLE = 170.0232 DIHED = 109.9595 1-4 NB = 28.2404 1-4 EEL = 556.1673 VDWAALS = -62.5178 EELEC = -666.0359 EGB = -355.9460 RESTRAINT = 6.3277 EAMBER (non-restraint) = -172.2668 ------------------------------------------------------------------------------ NSTEP = 3750000 TIME(PS) = 10500.000 TEMP(K) = 323.39 PRESS = 0.0 Etot = 20.3484 EKtot = 191.5069 EPtot = -171.1585 BOND = 48.9202 ANGLE = 156.4427 DIHED = 103.4117 1-4 NB = 33.5286 1-4 EEL = 565.3823 VDWAALS = -57.9539 EELEC = -669.9189 EGB = -358.6148 RESTRAINT = 7.6437 EAMBER (non-restraint) = -178.8022 ------------------------------------------------------------------------------ NSTEP = 3760000 TIME(PS) = 10520.000 TEMP(K) = 309.08 PRESS = 0.0 Etot = 6.9905 EKtot = 183.0305 EPtot = -176.0400 BOND = 56.0996 ANGLE = 154.3396 DIHED = 106.5427 1-4 NB = 31.8703 1-4 EEL = 556.2030 VDWAALS = -62.4091 EELEC = -682.5724 EGB = -343.6713 RESTRAINT = 7.5575 EAMBER (non-restraint) = -183.5975 ------------------------------------------------------------------------------ NSTEP = 3770000 TIME(PS) = 10540.000 TEMP(K) = 270.27 PRESS = 0.0 Etot = -17.7298 EKtot = 160.0517 EPtot = -177.7815 BOND = 43.8825 ANGLE = 155.3719 DIHED = 110.0933 1-4 NB = 31.8379 1-4 EEL = 552.8458 VDWAALS = -68.1610 EELEC = -670.8423 EGB = -342.8557 RESTRAINT = 10.0461 EAMBER (non-restraint) = -187.8276 ------------------------------------------------------------------------------ NSTEP = 3780000 TIME(PS) = 10560.000 TEMP(K) = 308.30 PRESS = 0.0 Etot = 4.6026 EKtot = 182.5684 EPtot = -177.9658 BOND = 50.0640 ANGLE = 142.1018 DIHED = 111.2792 1-4 NB = 33.4707 1-4 EEL = 558.7556 VDWAALS = -62.5651 EELEC = -666.4984 EGB = -351.7884 RESTRAINT = 7.2148 EAMBER (non-restraint) = -185.1807 ------------------------------------------------------------------------------ NSTEP = 3790000 TIME(PS) = 10580.000 TEMP(K) = 290.54 PRESS = 0.0 Etot = -7.9699 EKtot = 172.0502 EPtot = -180.0201 BOND = 42.7384 ANGLE = 150.7630 DIHED = 103.7083 1-4 NB = 32.8362 1-4 EEL = 540.7658 VDWAALS = -58.3195 EELEC = -654.6704 EGB = -348.2558 RESTRAINT = 10.4139 EAMBER (non-restraint) = -190.4340 ------------------------------------------------------------------------------ NSTEP = 3800000 TIME(PS) = 10600.000 TEMP(K) = 337.16 PRESS = 0.0 Etot = 46.8243 EKtot = 199.6615 EPtot = -152.8372 BOND = 57.6245 ANGLE = 152.0463 DIHED = 114.9740 1-4 NB = 36.8305 1-4 EEL = 554.5975 VDWAALS = -59.8995 EELEC = -662.6488 EGB = -358.2078 RESTRAINT = 11.8461 EAMBER (non-restraint) = -164.6833 ------------------------------------------------------------------------------ NSTEP = 3810000 TIME(PS) = 10620.000 TEMP(K) = 317.57 PRESS = 0.0 Etot = 11.9847 EKtot = 188.0602 EPtot = -176.0755 BOND = 40.8104 ANGLE = 148.6710 DIHED = 114.8593 1-4 NB = 39.9586 1-4 EEL = 552.1991 VDWAALS = -61.2145 EELEC = -672.7058 EGB = -348.2863 RESTRAINT = 9.6328 EAMBER (non-restraint) = -185.7083 ------------------------------------------------------------------------------ NSTEP = 3820000 TIME(PS) = 10640.000 TEMP(K) = 321.46 PRESS = 0.0 Etot = 22.2532 EKtot = 190.3650 EPtot = -168.1118 BOND = 42.4908 ANGLE = 159.3721 DIHED = 106.7732 1-4 NB = 33.8089 1-4 EEL = 549.7736 VDWAALS = -55.2010 EELEC = -671.3262 EGB = -346.0783 RESTRAINT = 12.2750 EAMBER (non-restraint) = -180.3868 ------------------------------------------------------------------------------ NSTEP = 3830000 TIME(PS) = 10660.000 TEMP(K) = 281.84 PRESS = 0.0 Etot = 8.6893 EKtot = 166.9034 EPtot = -158.2141 BOND = 54.7355 ANGLE = 159.3731 DIHED = 101.7479 1-4 NB = 37.9770 1-4 EEL = 555.2898 VDWAALS = -58.5663 EELEC = -655.3378 EGB = -363.0899 RESTRAINT = 9.6566 EAMBER (non-restraint) = -167.8707 ------------------------------------------------------------------------------ NSTEP = 3840000 TIME(PS) = 10680.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = 12.1574 EKtot = 178.7003 EPtot = -166.5429 BOND = 60.8446 ANGLE = 150.6613 DIHED = 112.8844 1-4 NB = 34.3495 1-4 EEL = 550.6574 VDWAALS = -68.8095 EELEC = -658.2466 EGB = -359.8219 RESTRAINT = 10.9378 EAMBER (non-restraint) = -177.4808 ------------------------------------------------------------------------------ NSTEP = 3850000 TIME(PS) = 10700.000 TEMP(K) = 290.62 PRESS = 0.0 Etot = -1.4966 EKtot = 172.0995 EPtot = -173.5961 BOND = 41.6456 ANGLE = 153.2941 DIHED = 104.7112 1-4 NB = 37.3713 1-4 EEL = 563.5960 VDWAALS = -58.8115 EELEC = -690.9843 EGB = -336.5528 RESTRAINT = 12.1342 EAMBER (non-restraint) = -185.7304 ------------------------------------------------------------------------------ NSTEP = 3860000 TIME(PS) = 10720.000 TEMP(K) = 274.64 PRESS = 0.0 Etot = -27.6463 EKtot = 162.6389 EPtot = -190.2852 BOND = 46.5368 ANGLE = 138.6372 DIHED = 111.8408 1-4 NB = 29.2694 1-4 EEL = 552.4440 VDWAALS = -63.6608 EELEC = -662.0368 EGB = -354.4228 RESTRAINT = 11.1070 EAMBER (non-restraint) = -201.3922 ------------------------------------------------------------------------------ NSTEP = 3870000 TIME(PS) = 10740.000 TEMP(K) = 288.14 PRESS = 0.0 Etot = 5.3919 EKtot = 170.6319 EPtot = -165.2400 BOND = 50.8951 ANGLE = 157.8776 DIHED = 117.7606 1-4 NB = 32.7244 1-4 EEL = 550.3256 VDWAALS = -63.6565 EELEC = -662.8191 EGB = -355.5944 RESTRAINT = 7.2467 EAMBER (non-restraint) = -172.4867 ------------------------------------------------------------------------------ NSTEP = 3880000 TIME(PS) = 10760.000 TEMP(K) = 289.91 PRESS = 0.0 Etot = -19.3837 EKtot = 171.6808 EPtot = -191.0645 BOND = 42.7394 ANGLE = 140.9042 DIHED = 109.7618 1-4 NB = 32.4504 1-4 EEL = 555.5048 VDWAALS = -62.5141 EELEC = -669.1679 EGB = -348.1962 RESTRAINT = 7.4533 EAMBER (non-restraint) = -198.5178 ------------------------------------------------------------------------------ NSTEP = 3890000 TIME(PS) = 10780.000 TEMP(K) = 277.35 PRESS = 0.0 Etot = -20.0793 EKtot = 164.2444 EPtot = -184.3237 BOND = 44.0199 ANGLE = 149.1539 DIHED = 106.5421 1-4 NB = 31.1612 1-4 EEL = 544.7585 VDWAALS = -65.4856 EELEC = -643.2082 EGB = -361.5989 RESTRAINT = 10.3335 EAMBER (non-restraint) = -194.6572 ------------------------------------------------------------------------------ NSTEP = 3900000 TIME(PS) = 10800.000 TEMP(K) = 274.88 PRESS = 0.0 Etot = 9.8945 EKtot = 162.7799 EPtot = -152.8854 BOND = 53.2565 ANGLE = 168.4617 DIHED = 108.3932 1-4 NB = 31.8308 1-4 EEL = 539.7066 VDWAALS = -62.1472 EELEC = -657.9829 EGB = -342.8665 RESTRAINT = 8.4623 EAMBER (non-restraint) = -161.3477 ------------------------------------------------------------------------------ NSTEP = 3910000 TIME(PS) = 10820.000 TEMP(K) = 321.32 PRESS = 0.0 Etot = 18.7739 EKtot = 190.2830 EPtot = -171.5091 BOND = 42.3753 ANGLE = 154.1936 DIHED = 108.8629 1-4 NB = 36.5641 1-4 EEL = 562.8913 VDWAALS = -63.9589 EELEC = -684.7603 EGB = -339.0734 RESTRAINT = 11.3963 EAMBER (non-restraint) = -182.9054 ------------------------------------------------------------------------------ NSTEP = 3920000 TIME(PS) = 10840.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = 19.5912 EKtot = 179.4391 EPtot = -159.8479 BOND = 50.8458 ANGLE = 154.3556 DIHED = 108.2476 1-4 NB = 36.4408 1-4 EEL = 549.4108 VDWAALS = -58.6241 EELEC = -670.0099 EGB = -340.7538 RESTRAINT = 10.2394 EAMBER (non-restraint) = -170.0873 ------------------------------------------------------------------------------ NSTEP = 3930000 TIME(PS) = 10860.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = 14.4181 EKtot = 178.9251 EPtot = -164.5070 BOND = 45.6260 ANGLE = 150.3120 DIHED = 118.2460 1-4 NB = 35.7660 1-4 EEL = 550.4815 VDWAALS = -61.1108 EELEC = -672.6120 EGB = -338.4178 RESTRAINT = 7.2022 EAMBER (non-restraint) = -171.7092 ------------------------------------------------------------------------------ NSTEP = 3940000 TIME(PS) = 10880.000 TEMP(K) = 308.37 PRESS = 0.0 Etot = 6.2176 EKtot = 182.6131 EPtot = -176.3955 BOND = 43.1793 ANGLE = 145.5808 DIHED = 114.2627 1-4 NB = 35.3533 1-4 EEL = 543.8289 VDWAALS = -64.8038 EELEC = -653.0036 EGB = -353.5833 RESTRAINT = 12.7902 EAMBER (non-restraint) = -189.1857 ------------------------------------------------------------------------------ NSTEP = 3950000 TIME(PS) = 10900.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -9.8603 EKtot = 178.1370 EPtot = -187.9974 BOND = 50.4355 ANGLE = 143.9402 DIHED = 108.7366 1-4 NB = 34.0553 1-4 EEL = 556.6795 VDWAALS = -67.0631 EELEC = -671.9711 EGB = -352.3887 RESTRAINT = 9.5785 EAMBER (non-restraint) = -197.5759 ------------------------------------------------------------------------------ NSTEP = 3960000 TIME(PS) = 10920.000 TEMP(K) = 277.52 PRESS = 0.0 Etot = -5.5226 EKtot = 164.3434 EPtot = -169.8660 BOND = 50.0831 ANGLE = 158.1636 DIHED = 107.6062 1-4 NB = 31.8112 1-4 EEL = 547.8420 VDWAALS = -61.4466 EELEC = -666.7241 EGB = -346.5667 RESTRAINT = 9.3652 EAMBER (non-restraint) = -179.2312 ------------------------------------------------------------------------------ NSTEP = 3970000 TIME(PS) = 10940.000 TEMP(K) = 287.86 PRESS = 0.0 Etot = -11.2542 EKtot = 170.4636 EPtot = -181.7178 BOND = 48.8995 ANGLE = 153.1243 DIHED = 98.9066 1-4 NB = 33.9022 1-4 EEL = 554.0466 VDWAALS = -59.9138 EELEC = -679.3290 EGB = -340.0916 RESTRAINT = 8.7374 EAMBER (non-restraint) = -190.4552 ------------------------------------------------------------------------------ NSTEP = 3980000 TIME(PS) = 10960.000 TEMP(K) = 277.82 PRESS = 0.0 Etot = 1.9787 EKtot = 164.5176 EPtot = -162.5390 BOND = 42.7377 ANGLE = 172.2019 DIHED = 110.1026 1-4 NB = 33.4511 1-4 EEL = 563.0781 VDWAALS = -64.0877 EELEC = -682.5764 EGB = -349.4659 RESTRAINT = 12.0195 EAMBER (non-restraint) = -174.5585 ------------------------------------------------------------------------------ NSTEP = 3990000 TIME(PS) = 10980.000 TEMP(K) = 319.60 PRESS = 0.0 Etot = 10.2430 EKtot = 189.2596 EPtot = -179.0166 BOND = 42.6208 ANGLE = 150.8376 DIHED = 105.4098 1-4 NB = 33.2158 1-4 EEL = 567.8022 VDWAALS = -59.7163 EELEC = -672.5231 EGB = -356.2933 RESTRAINT = 9.6300 EAMBER (non-restraint) = -188.6466 ------------------------------------------------------------------------------ NSTEP = 4000000 TIME(PS) = 11000.000 TEMP(K) = 305.80 PRESS = 0.0 Etot = 13.8353 EKtot = 181.0889 EPtot = -167.2536 BOND = 52.6901 ANGLE = 167.6858 DIHED = 105.8130 1-4 NB = 29.4078 1-4 EEL = 550.6692 VDWAALS = -64.3753 EELEC = -673.8432 EGB = -345.1707 RESTRAINT = 9.8696 EAMBER (non-restraint) = -177.1233 ------------------------------------------------------------------------------ NSTEP = 4010000 TIME(PS) = 11020.000 TEMP(K) = 297.51 PRESS = 0.0 Etot = 2.2120 EKtot = 176.1802 EPtot = -173.9682 BOND = 45.1821 ANGLE = 161.2427 DIHED = 110.1492 1-4 NB = 29.7097 1-4 EEL = 545.3456 VDWAALS = -60.6950 EELEC = -669.0281 EGB = -344.8531 RESTRAINT = 8.9787 EAMBER (non-restraint) = -182.9469 ------------------------------------------------------------------------------ NSTEP = 4020000 TIME(PS) = 11040.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -6.0042 EKtot = 177.9868 EPtot = -183.9909 BOND = 46.5270 ANGLE = 136.0317 DIHED = 113.5619 1-4 NB = 36.9787 1-4 EEL = 558.9632 VDWAALS = -65.6999 EELEC = -661.7363 EGB = -362.2669 RESTRAINT = 13.6497 EAMBER (non-restraint) = -197.6406 ------------------------------------------------------------------------------ NSTEP = 4030000 TIME(PS) = 11060.000 TEMP(K) = 287.44 PRESS = 0.0 Etot = -4.6221 EKtot = 170.2154 EPtot = -174.8374 BOND = 40.6383 ANGLE = 159.4499 DIHED = 112.2333 1-4 NB = 33.1542 1-4 EEL = 556.4742 VDWAALS = -65.4126 EELEC = -683.6499 EGB = -341.4066 RESTRAINT = 13.6816 EAMBER (non-restraint) = -188.5191 ------------------------------------------------------------------------------ NSTEP = 4040000 TIME(PS) = 11080.000 TEMP(K) = 307.20 PRESS = 0.0 Etot = 7.3531 EKtot = 181.9211 EPtot = -174.5680 BOND = 49.4007 ANGLE = 153.5637 DIHED = 106.5138 1-4 NB = 34.6908 1-4 EEL = 551.7078 VDWAALS = -61.2640 EELEC = -664.8223 EGB = -356.3447 RESTRAINT = 11.9864 EAMBER (non-restraint) = -186.5544 ------------------------------------------------------------------------------ NSTEP = 4050000 TIME(PS) = 11100.000 TEMP(K) = 309.73 PRESS = 0.0 Etot = 18.9348 EKtot = 183.4167 EPtot = -164.4819 BOND = 54.7862 ANGLE = 153.8763 DIHED = 111.0826 1-4 NB = 32.7302 1-4 EEL = 558.1521 VDWAALS = -61.3447 EELEC = -669.7335 EGB = -351.1450 RESTRAINT = 7.1140 EAMBER (non-restraint) = -171.5959 ------------------------------------------------------------------------------ NSTEP = 4060000 TIME(PS) = 11120.000 TEMP(K) = 335.63 PRESS = 0.0 Etot = 16.6992 EKtot = 198.7527 EPtot = -182.0535 BOND = 38.2056 ANGLE = 150.0113 DIHED = 113.2574 1-4 NB = 36.9721 1-4 EEL = 552.5452 VDWAALS = -62.3233 EELEC = -655.5007 EGB = -363.1888 RESTRAINT = 7.9677 EAMBER (non-restraint) = -190.0212 ------------------------------------------------------------------------------ NSTEP = 4070000 TIME(PS) = 11140.000 TEMP(K) = 299.50 PRESS = 0.0 Etot = 3.7702 EKtot = 177.3616 EPtot = -173.5914 BOND = 52.2709 ANGLE = 158.2614 DIHED = 104.1894 1-4 NB = 31.2093 1-4 EEL = 557.2439 VDWAALS = -62.9142 EELEC = -675.0844 EGB = -344.6986 RESTRAINT = 5.9309 EAMBER (non-restraint) = -179.5223 ------------------------------------------------------------------------------ NSTEP = 4080000 TIME(PS) = 11160.000 TEMP(K) = 256.55 PRESS = 0.0 Etot = 4.5619 EKtot = 151.9257 EPtot = -147.3637 BOND = 47.1018 ANGLE = 164.3661 DIHED = 113.0097 1-4 NB = 41.5499 1-4 EEL = 561.8141 VDWAALS = -63.2123 EELEC = -677.0225 EGB = -344.7866 RESTRAINT = 9.8160 EAMBER (non-restraint) = -157.1798 ------------------------------------------------------------------------------ NSTEP = 4090000 TIME(PS) = 11180.000 TEMP(K) = 278.39 PRESS = 0.0 Etot = -6.6825 EKtot = 164.8581 EPtot = -171.5406 BOND = 52.5880 ANGLE = 160.5460 DIHED = 107.2766 1-4 NB = 32.7616 1-4 EEL = 549.4881 VDWAALS = -64.1164 EELEC = -673.8097 EGB = -342.5407 RESTRAINT = 6.2658 EAMBER (non-restraint) = -177.8064 ------------------------------------------------------------------------------ NSTEP = 4100000 TIME(PS) = 11200.000 TEMP(K) = 297.16 PRESS = 0.0 Etot = 6.0256 EKtot = 175.9736 EPtot = -169.9480 BOND = 49.1601 ANGLE = 154.7372 DIHED = 110.4477 1-4 NB = 34.1150 1-4 EEL = 560.3103 VDWAALS = -61.2508 EELEC = -673.5054 EGB = -353.1242 RESTRAINT = 9.1622 EAMBER (non-restraint) = -179.1101 ------------------------------------------------------------------------------ NSTEP = 4110000 TIME(PS) = 11220.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -14.3195 EKtot = 178.8435 EPtot = -193.1630 BOND = 37.0656 ANGLE = 147.1771 DIHED = 98.2726 1-4 NB = 35.2811 1-4 EEL = 562.1982 VDWAALS = -59.6856 EELEC = -680.2881 EGB = -344.5278 RESTRAINT = 11.3439 EAMBER (non-restraint) = -204.5070 ------------------------------------------------------------------------------ NSTEP = 4120000 TIME(PS) = 11240.000 TEMP(K) = 271.36 PRESS = 0.0 Etot = -11.2329 EKtot = 160.6949 EPtot = -171.9278 BOND = 49.9774 ANGLE = 147.7678 DIHED = 108.3317 1-4 NB = 36.5195 1-4 EEL = 562.2865 VDWAALS = -60.0231 EELEC = -677.2803 EGB = -351.6775 RESTRAINT = 12.1700 EAMBER (non-restraint) = -184.0978 ------------------------------------------------------------------------------ NSTEP = 4130000 TIME(PS) = 11260.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -3.9600 EKtot = 178.5553 EPtot = -182.5153 BOND = 51.5570 ANGLE = 143.8859 DIHED = 106.3415 1-4 NB = 32.4376 1-4 EEL = 553.0340 VDWAALS = -60.8923 EELEC = -674.1548 EGB = -344.9121 RESTRAINT = 10.1878 EAMBER (non-restraint) = -192.7031 ------------------------------------------------------------------------------ NSTEP = 4140000 TIME(PS) = 11280.000 TEMP(K) = 303.83 PRESS = 0.0 Etot = 21.1599 EKtot = 179.9213 EPtot = -158.7615 BOND = 47.1237 ANGLE = 164.1429 DIHED = 107.9340 1-4 NB = 34.4455 1-4 EEL = 552.7021 VDWAALS = -62.4457 EELEC = -659.3294 EGB = -354.5364 RESTRAINT = 11.2020 EAMBER (non-restraint) = -169.9634 ------------------------------------------------------------------------------ NSTEP = 4150000 TIME(PS) = 11300.000 TEMP(K) = 289.78 PRESS = 0.0 Etot = 9.8265 EKtot = 171.6028 EPtot = -161.7763 BOND = 52.0775 ANGLE = 158.1531 DIHED = 114.9942 1-4 NB = 31.2039 1-4 EEL = 550.1293 VDWAALS = -63.5847 EELEC = -666.6545 EGB = -348.4084 RESTRAINT = 10.3132 EAMBER (non-restraint) = -172.0895 ------------------------------------------------------------------------------ NSTEP = 4160000 TIME(PS) = 11320.000 TEMP(K) = 330.27 PRESS = 0.0 Etot = 25.0770 EKtot = 195.5827 EPtot = -170.5057 BOND = 44.6978 ANGLE = 159.3287 DIHED = 107.6695 1-4 NB = 35.7097 1-4 EEL = 563.0512 VDWAALS = -61.2690 EELEC = -682.5854 EGB = -348.7028 RESTRAINT = 11.5947 EAMBER (non-restraint) = -182.1003 ------------------------------------------------------------------------------ NSTEP = 4170000 TIME(PS) = 11340.000 TEMP(K) = 293.31 PRESS = 0.0 Etot = 8.5028 EKtot = 173.6915 EPtot = -165.1887 BOND = 53.9571 ANGLE = 153.3274 DIHED = 102.8018 1-4 NB = 34.8067 1-4 EEL = 561.2475 VDWAALS = -61.1873 EELEC = -668.6237 EGB = -352.5650 RESTRAINT = 11.0468 EAMBER (non-restraint) = -176.2355 ------------------------------------------------------------------------------ NSTEP = 4180000 TIME(PS) = 11360.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = 15.8422 EKtot = 179.4803 EPtot = -163.6380 BOND = 47.6495 ANGLE = 162.6384 DIHED = 111.1786 1-4 NB = 29.0426 1-4 EEL = 554.3530 VDWAALS = -60.3272 EELEC = -668.8241 EGB = -350.1482 RESTRAINT = 10.7994 EAMBER (non-restraint) = -174.4375 ------------------------------------------------------------------------------ NSTEP = 4190000 TIME(PS) = 11380.000 TEMP(K) = 338.31 PRESS = 0.0 Etot = 21.0641 EKtot = 200.3438 EPtot = -179.2797 BOND = 52.5745 ANGLE = 159.5165 DIHED = 95.9617 1-4 NB = 33.6427 1-4 EEL = 552.8326 VDWAALS = -63.6678 EELEC = -674.0404 EGB = -348.3377 RESTRAINT = 12.2382 EAMBER (non-restraint) = -191.5179 ------------------------------------------------------------------------------ NSTEP = 4200000 TIME(PS) = 11400.000 TEMP(K) = 300.29 PRESS = 0.0 Etot = 21.2138 EKtot = 177.8246 EPtot = -156.6108 BOND = 56.2903 ANGLE = 167.6889 DIHED = 114.5781 1-4 NB = 29.6312 1-4 EEL = 547.5861 VDWAALS = -62.0508 EELEC = -658.2594 EGB = -361.1440 RESTRAINT = 9.0688 EAMBER (non-restraint) = -165.6796 ------------------------------------------------------------------------------ NSTEP = 4210000 TIME(PS) = 11420.000 TEMP(K) = 290.08 PRESS = 0.0 Etot = -4.8529 EKtot = 171.7819 EPtot = -176.6348 BOND = 53.4758 ANGLE = 145.8971 DIHED = 104.5409 1-4 NB = 34.3351 1-4 EEL = 558.6547 VDWAALS = -61.0368 EELEC = -667.4998 EGB = -353.7360 RESTRAINT = 8.7343 EAMBER (non-restraint) = -185.3691 ------------------------------------------------------------------------------ NSTEP = 4220000 TIME(PS) = 11440.000 TEMP(K) = 306.98 PRESS = 0.0 Etot = 13.2732 EKtot = 181.7878 EPtot = -168.5146 BOND = 49.4325 ANGLE = 146.3321 DIHED = 115.0646 1-4 NB = 37.8387 1-4 EEL = 563.3304 VDWAALS = -62.5596 EELEC = -668.9810 EGB = -359.0833 RESTRAINT = 10.1111 EAMBER (non-restraint) = -178.6257 ------------------------------------------------------------------------------ NSTEP = 4230000 TIME(PS) = 11460.000 TEMP(K) = 290.95 PRESS = 0.0 Etot = -3.5463 EKtot = 172.2944 EPtot = -175.8407 BOND = 43.2800 ANGLE = 152.3309 DIHED = 106.4125 1-4 NB = 35.5419 1-4 EEL = 548.6602 VDWAALS = -60.8316 EELEC = -650.5817 EGB = -361.4763 RESTRAINT = 10.8234 EAMBER (non-restraint) = -186.6641 ------------------------------------------------------------------------------ NSTEP = 4240000 TIME(PS) = 11480.000 TEMP(K) = 313.58 PRESS = 0.0 Etot = 21.1741 EKtot = 185.6943 EPtot = -164.5203 BOND = 53.1536 ANGLE = 154.4944 DIHED = 111.1307 1-4 NB = 34.2032 1-4 EEL = 555.5347 VDWAALS = -61.5202 EELEC = -669.3786 EGB = -353.5867 RESTRAINT = 11.4485 EAMBER (non-restraint) = -175.9688 ------------------------------------------------------------------------------ NSTEP = 4250000 TIME(PS) = 11500.000 TEMP(K) = 291.10 PRESS = 0.0 Etot = 2.8032 EKtot = 172.3859 EPtot = -169.5827 BOND = 50.4313 ANGLE = 157.0953 DIHED = 111.7777 1-4 NB = 32.5727 1-4 EEL = 543.5720 VDWAALS = -63.7643 EELEC = -657.3950 EGB = -353.5456 RESTRAINT = 9.6732 EAMBER (non-restraint) = -179.2559 ------------------------------------------------------------------------------ NSTEP = 4260000 TIME(PS) = 11520.000 TEMP(K) = 297.84 PRESS = 0.0 Etot = 13.8513 EKtot = 176.3757 EPtot = -162.5243 BOND = 50.7880 ANGLE = 148.6864 DIHED = 114.9311 1-4 NB = 34.9003 1-4 EEL = 551.3540 VDWAALS = -59.9871 EELEC = -662.4843 EGB = -350.7555 RESTRAINT = 10.0427 EAMBER (non-restraint) = -172.5670 ------------------------------------------------------------------------------ NSTEP = 4270000 TIME(PS) = 11540.000 TEMP(K) = 298.48 PRESS = 0.0 Etot = 5.1198 EKtot = 176.7532 EPtot = -171.6334 BOND = 54.2364 ANGLE = 139.0352 DIHED = 104.1923 1-4 NB = 36.3373 1-4 EEL = 571.7063 VDWAALS = -56.9444 EELEC = -691.0654 EGB = -341.2226 RESTRAINT = 12.0915 EAMBER (non-restraint) = -183.7249 ------------------------------------------------------------------------------ NSTEP = 4280000 TIME(PS) = 11560.000 TEMP(K) = 305.89 PRESS = 0.0 Etot = 4.6345 EKtot = 181.1434 EPtot = -176.5089 BOND = 40.8411 ANGLE = 161.6224 DIHED = 107.1859 1-4 NB = 32.0485 1-4 EEL = 540.4402 VDWAALS = -59.9111 EELEC = -664.9508 EGB = -346.1695 RESTRAINT = 12.3844 EAMBER (non-restraint) = -188.8933 ------------------------------------------------------------------------------ NSTEP = 4290000 TIME(PS) = 11580.000 TEMP(K) = 317.80 PRESS = 0.0 Etot = 14.0560 EKtot = 188.1939 EPtot = -174.1379 BOND = 59.2695 ANGLE = 147.7198 DIHED = 106.7552 1-4 NB = 34.5761 1-4 EEL = 558.3020 VDWAALS = -63.8846 EELEC = -675.6800 EGB = -348.0460 RESTRAINT = 6.8500 EAMBER (non-restraint) = -180.9879 ------------------------------------------------------------------------------ NSTEP = 4300000 TIME(PS) = 11600.000 TEMP(K) = 297.17 PRESS = 0.0 Etot = -9.6495 EKtot = 175.9795 EPtot = -185.6290 BOND = 48.9102 ANGLE = 144.5640 DIHED = 102.7567 1-4 NB = 32.8814 1-4 EEL = 547.2393 VDWAALS = -62.5486 EELEC = -656.4672 EGB = -354.8118 RESTRAINT = 11.8471 EAMBER (non-restraint) = -197.4762 ------------------------------------------------------------------------------ NSTEP = 4310000 TIME(PS) = 11620.000 TEMP(K) = 306.93 PRESS = 0.0 Etot = 15.4067 EKtot = 181.7570 EPtot = -166.3503 BOND = 54.3058 ANGLE = 148.0335 DIHED = 109.9200 1-4 NB = 33.4851 1-4 EEL = 554.8875 VDWAALS = -55.5897 EELEC = -676.8647 EGB = -342.5357 RESTRAINT = 8.0079 EAMBER (non-restraint) = -174.3582 ------------------------------------------------------------------------------ NSTEP = 4320000 TIME(PS) = 11640.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = 17.8570 EKtot = 178.3368 EPtot = -160.4797 BOND = 46.4521 ANGLE = 157.0354 DIHED = 118.1094 1-4 NB = 32.7621 1-4 EEL = 548.6169 VDWAALS = -64.6820 EELEC = -657.3896 EGB = -354.4758 RESTRAINT = 13.0917 EAMBER (non-restraint) = -173.5714 ------------------------------------------------------------------------------ NSTEP = 4330000 TIME(PS) = 11660.000 TEMP(K) = 288.95 PRESS = 0.0 Etot = -4.6356 EKtot = 171.1084 EPtot = -175.7440 BOND = 51.4435 ANGLE = 143.7005 DIHED = 108.0542 1-4 NB = 37.2464 1-4 EEL = 549.8012 VDWAALS = -62.1830 EELEC = -663.6073 EGB = -350.0327 RESTRAINT = 9.8332 EAMBER (non-restraint) = -185.5773 ------------------------------------------------------------------------------ NSTEP = 4340000 TIME(PS) = 11680.000 TEMP(K) = 322.83 PRESS = 0.0 Etot = 39.6925 EKtot = 191.1717 EPtot = -151.4792 BOND = 64.7638 ANGLE = 155.0036 DIHED = 105.3812 1-4 NB = 32.2492 1-4 EEL = 550.1879 VDWAALS = -59.8372 EELEC = -660.5195 EGB = -351.8786 RESTRAINT = 13.1703 EAMBER (non-restraint) = -164.6495 ------------------------------------------------------------------------------ NSTEP = 4350000 TIME(PS) = 11700.000 TEMP(K) = 307.66 PRESS = 0.0 Etot = 21.2700 EKtot = 182.1885 EPtot = -160.9185 BOND = 55.9739 ANGLE = 161.7791 DIHED = 103.0271 1-4 NB = 32.6814 1-4 EEL = 541.3156 VDWAALS = -57.8539 EELEC = -657.6581 EGB = -349.3365 RESTRAINT = 9.1528 EAMBER (non-restraint) = -170.0712 ------------------------------------------------------------------------------ NSTEP = 4360000 TIME(PS) = 11720.000 TEMP(K) = 284.10 PRESS = 0.0 Etot = -6.3896 EKtot = 168.2398 EPtot = -174.6294 BOND = 47.7411 ANGLE = 151.7391 DIHED = 107.5599 1-4 NB = 35.9635 1-4 EEL = 558.3692 VDWAALS = -62.1202 EELEC = -674.5863 EGB = -348.4087 RESTRAINT = 9.1131 EAMBER (non-restraint) = -183.7425 ------------------------------------------------------------------------------ NSTEP = 4370000 TIME(PS) = 11740.000 TEMP(K) = 286.39 PRESS = 0.0 Etot = -8.9907 EKtot = 169.5952 EPtot = -178.5860 BOND = 45.4980 ANGLE = 149.1302 DIHED = 111.2083 1-4 NB = 33.3144 1-4 EEL = 548.7748 VDWAALS = -61.5110 EELEC = -663.1952 EGB = -350.4878 RESTRAINT = 8.6824 EAMBER (non-restraint) = -187.2683 ------------------------------------------------------------------------------ NSTEP = 4380000 TIME(PS) = 11760.000 TEMP(K) = 310.18 PRESS = 0.0 Etot = 6.1819 EKtot = 183.6844 EPtot = -177.5025 BOND = 54.7238 ANGLE = 146.9632 DIHED = 96.9143 1-4 NB = 33.2607 1-4 EEL = 559.1093 VDWAALS = -58.8423 EELEC = -671.3839 EGB = -351.4716 RESTRAINT = 13.2240 EAMBER (non-restraint) = -190.7265 ------------------------------------------------------------------------------ NSTEP = 4390000 TIME(PS) = 11780.000 TEMP(K) = 288.17 PRESS = 0.0 Etot = -2.5908 EKtot = 170.6494 EPtot = -173.2402 BOND = 50.4675 ANGLE = 156.6193 DIHED = 105.1167 1-4 NB = 34.0038 1-4 EEL = 552.9278 VDWAALS = -60.8499 EELEC = -683.7830 EGB = -336.7155 RESTRAINT = 8.9731 EAMBER (non-restraint) = -182.2133 ------------------------------------------------------------------------------ NSTEP = 4400000 TIME(PS) = 11800.000 TEMP(K) = 334.80 PRESS = 0.0 Etot = 30.1763 EKtot = 198.2657 EPtot = -168.0894 BOND = 44.1909 ANGLE = 159.9968 DIHED = 111.8059 1-4 NB = 33.8254 1-4 EEL = 564.1230 VDWAALS = -66.0914 EELEC = -671.5330 EGB = -354.5646 RESTRAINT = 10.1576 EAMBER (non-restraint) = -178.2471 ------------------------------------------------------------------------------ NSTEP = 4410000 TIME(PS) = 11820.000 TEMP(K) = 289.90 PRESS = 0.0 Etot = -7.8711 EKtot = 171.6749 EPtot = -179.5460 BOND = 49.2020 ANGLE = 154.5730 DIHED = 96.8767 1-4 NB = 31.5335 1-4 EEL = 549.6481 VDWAALS = -58.1265 EELEC = -655.0195 EGB = -358.7796 RESTRAINT = 10.5465 EAMBER (non-restraint) = -190.0924 ------------------------------------------------------------------------------ NSTEP = 4420000 TIME(PS) = 11840.000 TEMP(K) = 296.12 PRESS = 0.0 Etot = 0.7897 EKtot = 175.3555 EPtot = -174.5658 BOND = 49.6051 ANGLE = 152.5630 DIHED = 111.7621 1-4 NB = 31.2079 1-4 EEL = 547.9633 VDWAALS = -62.7476 EELEC = -660.9292 EGB = -351.6534 RESTRAINT = 7.6630 EAMBER (non-restraint) = -182.2289 ------------------------------------------------------------------------------ NSTEP = 4430000 TIME(PS) = 11860.000 TEMP(K) = 291.38 PRESS = 0.0 Etot = -17.4627 EKtot = 172.5485 EPtot = -190.0111 BOND = 50.3647 ANGLE = 137.2497 DIHED = 105.4123 1-4 NB = 37.0446 1-4 EEL = 563.9429 VDWAALS = -58.5622 EELEC = -687.7009 EGB = -346.2813 RESTRAINT = 8.5191 EAMBER (non-restraint) = -198.5302 ------------------------------------------------------------------------------ NSTEP = 4440000 TIME(PS) = 11880.000 TEMP(K) = 321.40 PRESS = 0.0 Etot = 18.8604 EKtot = 190.3281 EPtot = -171.4677 BOND = 47.6030 ANGLE = 162.6990 DIHED = 102.2792 1-4 NB = 35.3973 1-4 EEL = 545.0469 VDWAALS = -62.3321 EELEC = -671.5108 EGB = -340.0914 RESTRAINT = 9.4412 EAMBER (non-restraint) = -180.9089 ------------------------------------------------------------------------------ NSTEP = 4450000 TIME(PS) = 11900.000 TEMP(K) = 308.51 PRESS = 0.0 Etot = 2.0038 EKtot = 182.6921 EPtot = -180.6883 BOND = 56.9736 ANGLE = 147.1981 DIHED = 100.5415 1-4 NB = 33.8840 1-4 EEL = 551.5582 VDWAALS = -63.6909 EELEC = -654.0070 EGB = -361.9584 RESTRAINT = 8.8126 EAMBER (non-restraint) = -189.5009 ------------------------------------------------------------------------------ NSTEP = 4460000 TIME(PS) = 11920.000 TEMP(K) = 310.07 PRESS = 0.0 Etot = 14.6364 EKtot = 183.6154 EPtot = -168.9790 BOND = 45.5710 ANGLE = 158.8731 DIHED = 109.2552 1-4 NB = 34.0856 1-4 EEL = 555.5581 VDWAALS = -64.5970 EELEC = -663.3247 EGB = -354.6417 RESTRAINT = 10.2413 EAMBER (non-restraint) = -179.2203 ------------------------------------------------------------------------------ NSTEP = 4470000 TIME(PS) = 11940.000 TEMP(K) = 266.78 PRESS = 0.0 Etot = -25.1561 EKtot = 157.9839 EPtot = -183.1401 BOND = 46.7307 ANGLE = 152.0796 DIHED = 105.7661 1-4 NB = 32.9418 1-4 EEL = 555.6316 VDWAALS = -61.1725 EELEC = -668.1125 EGB = -355.7530 RESTRAINT = 8.7481 EAMBER (non-restraint) = -191.8882 ------------------------------------------------------------------------------ NSTEP = 4480000 TIME(PS) = 11960.000 TEMP(K) = 308.38 PRESS = 0.0 Etot = 10.8614 EKtot = 182.6190 EPtot = -171.7576 BOND = 46.5298 ANGLE = 147.8310 DIHED = 105.8117 1-4 NB = 37.2238 1-4 EEL = 561.9879 VDWAALS = -59.1747 EELEC = -668.2966 EGB = -353.7401 RESTRAINT = 10.0696 EAMBER (non-restraint) = -181.8272 ------------------------------------------------------------------------------ NSTEP = 4490000 TIME(PS) = 11980.000 TEMP(K) = 275.97 PRESS = 0.0 Etot = -3.7208 EKtot = 163.4252 EPtot = -167.1460 BOND = 49.9063 ANGLE = 151.8498 DIHED = 120.9817 1-4 NB = 32.1025 1-4 EEL = 560.4529 VDWAALS = -65.4912 EELEC = -680.6649 EGB = -346.8589 RESTRAINT = 10.5757 EAMBER (non-restraint) = -177.7217 ------------------------------------------------------------------------------ NSTEP = 4500000 TIME(PS) = 12000.000 TEMP(K) = 266.00 PRESS = 0.0 Etot = -6.5684 EKtot = 157.5216 EPtot = -164.0900 BOND = 45.7094 ANGLE = 164.7047 DIHED = 98.7057 1-4 NB = 35.4528 1-4 EEL = 557.4996 VDWAALS = -60.2487 EELEC = -659.7024 EGB = -356.2076 RESTRAINT = 9.9965 EAMBER (non-restraint) = -174.0865 ------------------------------------------------------------------------------ NSTEP = 4510000 TIME(PS) = 12020.000 TEMP(K) = 289.35 PRESS = 0.0 Etot = 1.3522 EKtot = 171.3501 EPtot = -169.9979 BOND = 43.0014 ANGLE = 168.5057 DIHED = 105.6651 1-4 NB = 28.8717 1-4 EEL = 560.0095 VDWAALS = -61.2966 EELEC = -657.4407 EGB = -368.0903 RESTRAINT = 10.7763 EAMBER (non-restraint) = -180.7743 ------------------------------------------------------------------------------ NSTEP = 4520000 TIME(PS) = 12040.000 TEMP(K) = 294.88 PRESS = 0.0 Etot = -14.5039 EKtot = 174.6256 EPtot = -189.1295 BOND = 51.3865 ANGLE = 147.8672 DIHED = 102.1934 1-4 NB = 29.8254 1-4 EEL = 546.6566 VDWAALS = -63.2121 EELEC = -659.7201 EGB = -356.9100 RESTRAINT = 12.7836 EAMBER (non-restraint) = -201.9131 ------------------------------------------------------------------------------ NSTEP = 4530000 TIME(PS) = 12060.000 TEMP(K) = 296.92 PRESS = 0.0 Etot = -6.1905 EKtot = 175.8304 EPtot = -182.0209 BOND = 45.4117 ANGLE = 148.8059 DIHED = 106.9822 1-4 NB = 32.0442 1-4 EEL = 556.5522 VDWAALS = -63.8432 EELEC = -664.3966 EGB = -352.8223 RESTRAINT = 9.2450 EAMBER (non-restraint) = -191.2659 ------------------------------------------------------------------------------ NSTEP = 4540000 TIME(PS) = 12080.000 TEMP(K) = 303.86 PRESS = 0.0 Etot = -11.5249 EKtot = 179.9430 EPtot = -191.4678 BOND = 48.0000 ANGLE = 148.1484 DIHED = 104.0216 1-4 NB = 31.6547 1-4 EEL = 556.0842 VDWAALS = -62.4315 EELEC = -665.1743 EGB = -356.6033 RESTRAINT = 4.8324 EAMBER (non-restraint) = -196.3002 ------------------------------------------------------------------------------ NSTEP = 4550000 TIME(PS) = 12100.000 TEMP(K) = 305.06 PRESS = 0.0 Etot = 10.6379 EKtot = 180.6513 EPtot = -170.0134 BOND = 46.3485 ANGLE = 147.6640 DIHED = 111.3615 1-4 NB = 35.0318 1-4 EEL = 562.4910 VDWAALS = -61.4513 EELEC = -669.1857 EGB = -349.1687 RESTRAINT = 6.8955 EAMBER (non-restraint) = -176.9089 ------------------------------------------------------------------------------ NSTEP = 4560000 TIME(PS) = 12120.000 TEMP(K) = 265.27 PRESS = 0.0 Etot = -36.5980 EKtot = 157.0911 EPtot = -193.6891 BOND = 42.9523 ANGLE = 151.2350 DIHED = 96.9214 1-4 NB = 32.2020 1-4 EEL = 557.9512 VDWAALS = -59.1666 EELEC = -672.2217 EGB = -355.0571 RESTRAINT = 11.4944 EAMBER (non-restraint) = -205.1835 ------------------------------------------------------------------------------ NSTEP = 4570000 TIME(PS) = 12140.000 TEMP(K) = 324.13 PRESS = 0.0 Etot = 10.6039 EKtot = 191.9455 EPtot = -181.3416 BOND = 42.9955 ANGLE = 157.3650 DIHED = 103.4545 1-4 NB = 32.4507 1-4 EEL = 556.1688 VDWAALS = -63.6475 EELEC = -666.5599 EGB = -351.2594 RESTRAINT = 7.6907 EAMBER (non-restraint) = -189.0324 ------------------------------------------------------------------------------ NSTEP = 4580000 TIME(PS) = 12160.000 TEMP(K) = 300.08 PRESS = 0.0 Etot = -8.0538 EKtot = 177.7038 EPtot = -185.7576 BOND = 39.6422 ANGLE = 150.9767 DIHED = 105.4068 1-4 NB = 35.3509 1-4 EEL = 567.4705 VDWAALS = -63.0197 EELEC = -668.1345 EGB = -360.3656 RESTRAINT = 6.9152 EAMBER (non-restraint) = -192.6728 ------------------------------------------------------------------------------ NSTEP = 4590000 TIME(PS) = 12180.000 TEMP(K) = 290.15 PRESS = 0.0 Etot = 14.2041 EKtot = 171.8202 EPtot = -157.6161 BOND = 39.6181 ANGLE = 175.0880 DIHED = 112.1453 1-4 NB = 33.1036 1-4 EEL = 555.7247 VDWAALS = -63.1945 EELEC = -671.8799 EGB = -349.6381 RESTRAINT = 11.4166 EAMBER (non-restraint) = -169.0328 ------------------------------------------------------------------------------ NSTEP = 4600000 TIME(PS) = 12200.000 TEMP(K) = 292.52 PRESS = 0.0 Etot = -0.2057 EKtot = 173.2283 EPtot = -173.4340 BOND = 55.1888 ANGLE = 149.3100 DIHED = 101.5735 1-4 NB = 37.0230 1-4 EEL = 548.0379 VDWAALS = -54.9212 EELEC = -649.6579 EGB = -365.6288 RESTRAINT = 5.6408 EAMBER (non-restraint) = -179.0747 ------------------------------------------------------------------------------ NSTEP = 4610000 TIME(PS) = 12220.000 TEMP(K) = 278.62 PRESS = 0.0 Etot = -6.1922 EKtot = 164.9956 EPtot = -171.1878 BOND = 47.8850 ANGLE = 145.7456 DIHED = 113.3278 1-4 NB = 33.5360 1-4 EEL = 560.3117 VDWAALS = -60.3395 EELEC = -664.1262 EGB = -357.2890 RESTRAINT = 9.7608 EAMBER (non-restraint) = -180.9486 ------------------------------------------------------------------------------ NSTEP = 4620000 TIME(PS) = 12240.000 TEMP(K) = 294.61 PRESS = 0.0 Etot = 5.5737 EKtot = 174.4615 EPtot = -168.8878 BOND = 43.7780 ANGLE = 149.2302 DIHED = 111.8519 1-4 NB = 36.0999 1-4 EEL = 557.7008 VDWAALS = -61.3100 EELEC = -665.1622 EGB = -351.8452 RESTRAINT = 10.7689 EAMBER (non-restraint) = -179.6567 ------------------------------------------------------------------------------ NSTEP = 4630000 TIME(PS) = 12260.000 TEMP(K) = 310.25 PRESS = 0.0 Etot = 3.4298 EKtot = 183.7263 EPtot = -180.2965 BOND = 43.2272 ANGLE = 147.9101 DIHED = 113.2167 1-4 NB = 36.3058 1-4 EEL = 551.3687 VDWAALS = -64.7126 EELEC = -660.5212 EGB = -357.0711 RESTRAINT = 9.9799 EAMBER (non-restraint) = -190.2764 ------------------------------------------------------------------------------ NSTEP = 4640000 TIME(PS) = 12280.000 TEMP(K) = 298.37 PRESS = 0.0 Etot = -8.7697 EKtot = 176.6891 EPtot = -185.4588 BOND = 42.8305 ANGLE = 154.5796 DIHED = 105.2938 1-4 NB = 30.5331 1-4 EEL = 549.6636 VDWAALS = -62.6221 EELEC = -658.4767 EGB = -358.7627 RESTRAINT = 11.5021 EAMBER (non-restraint) = -196.9609 ------------------------------------------------------------------------------ NSTEP = 4650000 TIME(PS) = 12300.000 TEMP(K) = 313.02 PRESS = 0.0 Etot = 22.4016 EKtot = 185.3641 EPtot = -162.9626 BOND = 60.5833 ANGLE = 158.3850 DIHED = 106.7980 1-4 NB = 30.6881 1-4 EEL = 542.5032 VDWAALS = -58.8828 EELEC = -654.6990 EGB = -356.5107 RESTRAINT = 8.1723 EAMBER (non-restraint) = -171.1348 ------------------------------------------------------------------------------ NSTEP = 4660000 TIME(PS) = 12320.000 TEMP(K) = 320.62 PRESS = 0.0 Etot = 17.8898 EKtot = 189.8665 EPtot = -171.9767 BOND = 47.2156 ANGLE = 158.0295 DIHED = 104.8185 1-4 NB = 35.1158 1-4 EEL = 556.1480 VDWAALS = -58.6724 EELEC = -667.5240 EGB = -357.7358 RESTRAINT = 10.6281 EAMBER (non-restraint) = -182.6048 ------------------------------------------------------------------------------ NSTEP = 4670000 TIME(PS) = 12340.000 TEMP(K) = 298.53 PRESS = 0.0 Etot = 8.7023 EKtot = 176.7840 EPtot = -168.0817 BOND = 35.6446 ANGLE = 163.4933 DIHED = 101.7481 1-4 NB = 37.4632 1-4 EEL = 558.4020 VDWAALS = -59.5645 EELEC = -672.6116 EGB = -345.6197 RESTRAINT = 12.9630 EAMBER (non-restraint) = -181.0447 ------------------------------------------------------------------------------ NSTEP = 4680000 TIME(PS) = 12360.000 TEMP(K) = 322.57 PRESS = 0.0 Etot = 36.6403 EKtot = 191.0209 EPtot = -154.3806 BOND = 46.6605 ANGLE = 171.7545 DIHED = 108.3704 1-4 NB = 32.5834 1-4 EEL = 557.6842 VDWAALS = -61.8699 EELEC = -647.8247 EGB = -369.5872 RESTRAINT = 7.8482 EAMBER (non-restraint) = -162.2288 ------------------------------------------------------------------------------ NSTEP = 4690000 TIME(PS) = 12380.000 TEMP(K) = 297.32 PRESS = 0.0 Etot = 20.4704 EKtot = 176.0704 EPtot = -155.6000 BOND = 52.4839 ANGLE = 166.7065 DIHED = 105.3252 1-4 NB = 33.9610 1-4 EEL = 555.1142 VDWAALS = -58.2016 EELEC = -664.9046 EGB = -355.3661 RESTRAINT = 9.2815 EAMBER (non-restraint) = -164.8816 ------------------------------------------------------------------------------ NSTEP = 4700000 TIME(PS) = 12400.000 TEMP(K) = 304.58 PRESS = 0.0 Etot = 15.0683 EKtot = 180.3677 EPtot = -165.2993 BOND = 40.7503 ANGLE = 160.4978 DIHED = 111.0221 1-4 NB = 34.4663 1-4 EEL = 557.7093 VDWAALS = -61.3593 EELEC = -667.0743 EGB = -350.1353 RESTRAINT = 8.8238 EAMBER (non-restraint) = -174.1232 ------------------------------------------------------------------------------ NSTEP = 4710000 TIME(PS) = 12420.000 TEMP(K) = 291.64 PRESS = 0.0 Etot = 13.4650 EKtot = 172.7059 EPtot = -159.2409 BOND = 53.5398 ANGLE = 148.0653 DIHED = 107.5045 1-4 NB = 34.8236 1-4 EEL = 559.2726 VDWAALS = -51.7872 EELEC = -661.0746 EGB = -358.2725 RESTRAINT = 8.6877 EAMBER (non-restraint) = -167.9285 ------------------------------------------------------------------------------ NSTEP = 4720000 TIME(PS) = 12440.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = 14.0205 EKtot = 179.2604 EPtot = -165.2400 BOND = 55.8008 ANGLE = 153.3872 DIHED = 106.3459 1-4 NB = 35.0247 1-4 EEL = 551.2298 VDWAALS = -58.9641 EELEC = -643.7763 EGB = -373.4442 RESTRAINT = 9.1562 EAMBER (non-restraint) = -174.3962 ------------------------------------------------------------------------------ NSTEP = 4730000 TIME(PS) = 12460.000 TEMP(K) = 308.38 PRESS = 0.0 Etot = 23.4476 EKtot = 182.6179 EPtot = -159.1702 BOND = 61.9341 ANGLE = 152.3438 DIHED = 105.5296 1-4 NB = 35.9522 1-4 EEL = 564.5267 VDWAALS = -62.9331 EELEC = -673.2046 EGB = -352.0002 RESTRAINT = 8.6814 EAMBER (non-restraint) = -167.8516 ------------------------------------------------------------------------------ NSTEP = 4740000 TIME(PS) = 12480.000 TEMP(K) = 315.13 PRESS = 0.0 Etot = 8.5379 EKtot = 186.6152 EPtot = -178.0772 BOND = 49.9699 ANGLE = 153.0872 DIHED = 101.6056 1-4 NB = 33.3264 1-4 EEL = 538.6339 VDWAALS = -57.1312 EELEC = -646.3275 EGB = -361.0005 RESTRAINT = 9.7590 EAMBER (non-restraint) = -187.8362 ------------------------------------------------------------------------------ NSTEP = 4750000 TIME(PS) = 12500.000 TEMP(K) = 292.42 PRESS = 0.0 Etot = -6.0533 EKtot = 173.1650 EPtot = -179.2183 BOND = 41.4616 ANGLE = 151.3171 DIHED = 111.0959 1-4 NB = 35.5887 1-4 EEL = 560.2097 VDWAALS = -63.2768 EELEC = -671.5118 EGB = -351.8674 RESTRAINT = 7.7647 EAMBER (non-restraint) = -186.9830 ------------------------------------------------------------------------------ NSTEP = 4760000 TIME(PS) = 12520.000 TEMP(K) = 305.39 PRESS = 0.0 Etot = 22.6473 EKtot = 180.8457 EPtot = -158.1984 BOND = 53.1017 ANGLE = 152.7424 DIHED = 109.3303 1-4 NB = 36.8664 1-4 EEL = 567.6000 VDWAALS = -58.1441 EELEC = -669.9372 EGB = -357.5101 RESTRAINT = 7.7521 EAMBER (non-restraint) = -165.9505 ------------------------------------------------------------------------------ NSTEP = 4770000 TIME(PS) = 12540.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = 13.2203 EKtot = 177.8911 EPtot = -164.6708 BOND = 38.5266 ANGLE = 162.1490 DIHED = 112.9798 1-4 NB = 35.7906 1-4 EEL = 558.6464 VDWAALS = -62.1932 EELEC = -667.6797 EGB = -353.7394 RESTRAINT = 10.8491 EAMBER (non-restraint) = -175.5200 ------------------------------------------------------------------------------ NSTEP = 4780000 TIME(PS) = 12560.000 TEMP(K) = 308.19 PRESS = 0.0 Etot = 12.4505 EKtot = 182.5047 EPtot = -170.0541 BOND = 44.2955 ANGLE = 148.4659 DIHED = 114.1009 1-4 NB = 37.6742 1-4 EEL = 562.2458 VDWAALS = -57.3657 EELEC = -680.0836 EGB = -349.1841 RESTRAINT = 9.7970 EAMBER (non-restraint) = -179.8511 ------------------------------------------------------------------------------ NSTEP = 4790000 TIME(PS) = 12580.000 TEMP(K) = 322.59 PRESS = 0.0 Etot = 17.1487 EKtot = 191.0322 EPtot = -173.8835 BOND = 49.6632 ANGLE = 155.7148 DIHED = 106.4915 1-4 NB = 32.9730 1-4 EEL = 562.2697 VDWAALS = -63.1984 EELEC = -673.9973 EGB = -353.1393 RESTRAINT = 9.3393 EAMBER (non-restraint) = -183.2228 ------------------------------------------------------------------------------ NSTEP = 4800000 TIME(PS) = 12600.000 TEMP(K) = 276.70 PRESS = 0.0 Etot = -23.9276 EKtot = 163.8561 EPtot = -187.7837 BOND = 36.0901 ANGLE = 149.2608 DIHED = 107.2086 1-4 NB = 34.1921 1-4 EEL = 560.5584 VDWAALS = -61.2849 EELEC = -679.5922 EGB = -345.4772 RESTRAINT = 11.2605 EAMBER (non-restraint) = -199.0442 ------------------------------------------------------------------------------ NSTEP = 4810000 TIME(PS) = 12620.000 TEMP(K) = 299.91 PRESS = 0.0 Etot = -6.9096 EKtot = 177.6003 EPtot = -184.5099 BOND = 49.9931 ANGLE = 143.2932 DIHED = 103.4112 1-4 NB = 32.4234 1-4 EEL = 555.5012 VDWAALS = -60.8282 EELEC = -664.1450 EGB = -354.2130 RESTRAINT = 10.0542 EAMBER (non-restraint) = -194.5641 ------------------------------------------------------------------------------ NSTEP = 4820000 TIME(PS) = 12640.000 TEMP(K) = 299.26 PRESS = 0.0 Etot = 6.6668 EKtot = 177.2177 EPtot = -170.5510 BOND = 54.4162 ANGLE = 145.7031 DIHED = 106.8752 1-4 NB = 34.0304 1-4 EEL = 553.2246 VDWAALS = -59.6554 EELEC = -665.0499 EGB = -355.2747 RESTRAINT = 15.1794 EAMBER (non-restraint) = -185.7304 ------------------------------------------------------------------------------ NSTEP = 4830000 TIME(PS) = 12660.000 TEMP(K) = 320.39 PRESS = 0.0 Etot = -1.0082 EKtot = 189.7283 EPtot = -190.7365 BOND = 49.3813 ANGLE = 135.5254 DIHED = 106.1940 1-4 NB = 33.7173 1-4 EEL = 545.2899 VDWAALS = -61.3783 EELEC = -652.1077 EGB = -359.5948 RESTRAINT = 12.2364 EAMBER (non-restraint) = -202.9729 ------------------------------------------------------------------------------ NSTEP = 4840000 TIME(PS) = 12680.000 TEMP(K) = 278.55 PRESS = 0.0 Etot = -6.9229 EKtot = 164.9542 EPtot = -171.8772 BOND = 56.4287 ANGLE = 146.8500 DIHED = 108.3161 1-4 NB = 36.2890 1-4 EEL = 552.8512 VDWAALS = -58.4625 EELEC = -668.1728 EGB = -356.2091 RESTRAINT = 10.2323 EAMBER (non-restraint) = -182.1095 ------------------------------------------------------------------------------ NSTEP = 4850000 TIME(PS) = 12700.000 TEMP(K) = 287.07 PRESS = 0.0 Etot = -16.6616 EKtot = 169.9959 EPtot = -186.6575 BOND = 50.8400 ANGLE = 136.0082 DIHED = 107.4865 1-4 NB = 34.5303 1-4 EEL = 545.8417 VDWAALS = -62.9500 EELEC = -675.0033 EGB = -334.9356 RESTRAINT = 11.5245 EAMBER (non-restraint) = -198.1820 ------------------------------------------------------------------------------ NSTEP = 4860000 TIME(PS) = 12720.000 TEMP(K) = 333.63 PRESS = 0.0 Etot = 20.7843 EKtot = 197.5689 EPtot = -176.7846 BOND = 45.5572 ANGLE = 157.0697 DIHED = 109.5479 1-4 NB = 32.6059 1-4 EEL = 555.9533 VDWAALS = -62.8974 EELEC = -665.6298 EGB = -358.4888 RESTRAINT = 9.4974 EAMBER (non-restraint) = -186.2820 ------------------------------------------------------------------------------ NSTEP = 4870000 TIME(PS) = 12740.000 TEMP(K) = 323.97 PRESS = 0.0 Etot = 21.5276 EKtot = 191.8524 EPtot = -170.3248 BOND = 42.4036 ANGLE = 148.5355 DIHED = 111.6345 1-4 NB = 33.7845 1-4 EEL = 560.3358 VDWAALS = -60.5402 EELEC = -653.0294 EGB = -366.8529 RESTRAINT = 13.4037 EAMBER (non-restraint) = -183.7285 ------------------------------------------------------------------------------ NSTEP = 4880000 TIME(PS) = 12760.000 TEMP(K) = 297.37 PRESS = 0.0 Etot = 18.3411 EKtot = 176.0958 EPtot = -157.7547 BOND = 53.4920 ANGLE = 159.7116 DIHED = 110.8057 1-4 NB = 33.5396 1-4 EEL = 557.6192 VDWAALS = -65.3336 EELEC = -659.5849 EGB = -359.8372 RESTRAINT = 11.8331 EAMBER (non-restraint) = -169.5878 ------------------------------------------------------------------------------ NSTEP = 4890000 TIME(PS) = 12780.000 TEMP(K) = 314.32 PRESS = 0.0 Etot = 7.8434 EKtot = 186.1333 EPtot = -178.2898 BOND = 43.8420 ANGLE = 141.5991 DIHED = 117.3996 1-4 NB = 33.8146 1-4 EEL = 558.0958 VDWAALS = -60.0212 EELEC = -651.1993 EGB = -370.3246 RESTRAINT = 8.5041 EAMBER (non-restraint) = -186.7940 ------------------------------------------------------------------------------ NSTEP = 4900000 TIME(PS) = 12800.000 TEMP(K) = 280.75 PRESS = 0.0 Etot = -9.9739 EKtot = 166.2525 EPtot = -176.2264 BOND = 41.6935 ANGLE = 151.9898 DIHED = 106.4788 1-4 NB = 37.1447 1-4 EEL = 563.9007 VDWAALS = -57.5994 EELEC = -686.7169 EGB = -344.1746 RESTRAINT = 11.0570 EAMBER (non-restraint) = -187.2834 ------------------------------------------------------------------------------ NSTEP = 4910000 TIME(PS) = 12820.000 TEMP(K) = 289.87 PRESS = 0.0 Etot = -22.6656 EKtot = 171.6555 EPtot = -194.3211 BOND = 41.5091 ANGLE = 136.9387 DIHED = 106.0787 1-4 NB = 36.9892 1-4 EEL = 567.8097 VDWAALS = -63.8729 EELEC = -679.7529 EGB = -348.2165 RESTRAINT = 8.1957 EAMBER (non-restraint) = -202.5168 ------------------------------------------------------------------------------ NSTEP = 4920000 TIME(PS) = 12840.000 TEMP(K) = 283.78 PRESS = 0.0 Etot = -19.4625 EKtot = 168.0525 EPtot = -187.5150 BOND = 38.2469 ANGLE = 149.1622 DIHED = 106.4022 1-4 NB = 36.1322 1-4 EEL = 558.6036 VDWAALS = -61.6350 EELEC = -665.2448 EGB = -358.3670 RESTRAINT = 9.1848 EAMBER (non-restraint) = -196.6998 ------------------------------------------------------------------------------ NSTEP = 4930000 TIME(PS) = 12860.000 TEMP(K) = 311.98 PRESS = 0.0 Etot = 11.8547 EKtot = 184.7467 EPtot = -172.8921 BOND = 50.2112 ANGLE = 159.0681 DIHED = 98.8077 1-4 NB = 32.8697 1-4 EEL = 557.1894 VDWAALS = -60.2853 EELEC = -667.8143 EGB = -355.1106 RESTRAINT = 12.1721 EAMBER (non-restraint) = -185.0642 ------------------------------------------------------------------------------ NSTEP = 4940000 TIME(PS) = 12880.000 TEMP(K) = 289.06 PRESS = 0.0 Etot = -20.0826 EKtot = 171.1745 EPtot = -191.2571 BOND = 37.6225 ANGLE = 135.0627 DIHED = 117.3113 1-4 NB = 36.6191 1-4 EEL = 567.8884 VDWAALS = -62.3982 EELEC = -669.1847 EGB = -364.3204 RESTRAINT = 10.1422 EAMBER (non-restraint) = -201.3993 ------------------------------------------------------------------------------ NSTEP = 4950000 TIME(PS) = 12900.000 TEMP(K) = 295.05 PRESS = 0.0 Etot = -6.5389 EKtot = 174.7224 EPtot = -181.2613 BOND = 51.1302 ANGLE = 144.4184 DIHED = 112.9566 1-4 NB = 33.5520 1-4 EEL = 562.3975 VDWAALS = -65.2468 EELEC = -671.0465 EGB = -358.7598 RESTRAINT = 9.3371 EAMBER (non-restraint) = -190.5985 ------------------------------------------------------------------------------ NSTEP = 4960000 TIME(PS) = 12920.000 TEMP(K) = 321.13 PRESS = 0.0 Etot = 19.7772 EKtot = 190.1684 EPtot = -170.3911 BOND = 51.4854 ANGLE = 149.5886 DIHED = 103.2947 1-4 NB = 33.9823 1-4 EEL = 569.0815 VDWAALS = -58.1959 EELEC = -678.7797 EGB = -349.0132 RESTRAINT = 8.1651 EAMBER (non-restraint) = -178.5562 ------------------------------------------------------------------------------ NSTEP = 4970000 TIME(PS) = 12940.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = 9.0443 EKtot = 178.5379 EPtot = -169.4935 BOND = 43.8073 ANGLE = 161.1382 DIHED = 111.1647 1-4 NB = 33.9317 1-4 EEL = 549.7325 VDWAALS = -60.1514 EELEC = -652.0278 EGB = -363.5986 RESTRAINT = 6.5099 EAMBER (non-restraint) = -176.0034 ------------------------------------------------------------------------------ NSTEP = 4980000 TIME(PS) = 12960.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = 7.1072 EKtot = 178.2896 EPtot = -171.1824 BOND = 53.6196 ANGLE = 153.3984 DIHED = 108.0217 1-4 NB = 31.4915 1-4 EEL = 561.5548 VDWAALS = -61.4124 EELEC = -664.9980 EGB = -362.4243 RESTRAINT = 9.5662 EAMBER (non-restraint) = -180.7486 ------------------------------------------------------------------------------ NSTEP = 4990000 TIME(PS) = 12980.000 TEMP(K) = 298.75 PRESS = 0.0 Etot = 23.5350 EKtot = 176.9133 EPtot = -153.3783 BOND = 53.8317 ANGLE = 157.1752 DIHED = 115.2304 1-4 NB = 35.2006 1-4 EEL = 565.1811 VDWAALS = -62.5914 EELEC = -676.7716 EGB = -351.1913 RESTRAINT = 10.5568 EAMBER (non-restraint) = -163.9352 ------------------------------------------------------------------------------ NSTEP = 5000000 TIME(PS) = 13000.000 TEMP(K) = 290.84 PRESS = 0.0 Etot = -7.4343 EKtot = 172.2280 EPtot = -179.6623 BOND = 41.2263 ANGLE = 149.7130 DIHED = 117.4019 1-4 NB = 31.5338 1-4 EEL = 552.7150 VDWAALS = -64.3962 EELEC = -653.8249 EGB = -364.5538 RESTRAINT = 10.5227 EAMBER (non-restraint) = -190.1850 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 5000000 TIME(PS) = 13000.000 TEMP(K) = 299.67 PRESS = 0.0 Etot = 5.7110 EKtot = 177.4588 EPtot = -171.7478 BOND = 48.4680 ANGLE = 152.9413 DIHED = 108.3253 1-4 NB = 33.6792 1-4 EEL = 559.3503 VDWAALS = -60.8968 EELEC = -666.7438 EGB = -356.7083 RESTRAINT = 9.8370 EAMBER (non-restraint) = -181.5847 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 5000000 TIME(PS) = 13000.000 TEMP(K) = 17.63 PRESS = 0.0 Etot = 14.7642 EKtot = 10.4429 EPtot = 10.2779 BOND = 5.5633 ANGLE = 7.9047 DIHED = 5.1137 1-4 NB = 2.4566 1-4 EEL = 8.3773 VDWAALS = 2.7784 EELEC = 10.6950 EGB = 8.2915 RESTRAINT = 2.0557 EAMBER (non-restraint) = 8.2221 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines: | | Routine Sec % | ------------------------------ | Nonbond 345.62 61.61 | Bond 0.00 0.00 | Angle 0.00 0.00 | Dihedral 0.00 0.00 | Shake 124.57 22.21 | RunMD 90.82 16.19 | Other 0.00 0.00 | ------------------------------ | Total 561.01 | Generalized Born CPU Time: | | Routine Sec % | ------------------------------------ | Radii Calc 0.00 0.00 | Diagonal Calc 0.00 0.00 | Off Diagonal Calc 0.00 0.00 | GBSA LCPO Calc 0.00 0.00 | --------------------------------- | Total 0.00 0.00 | Final Performance Info: | ----------------------------------------------------- | Average timings for last 170000 steps: | Elapsed(s) = 19.37 Per Step(ms) = 0.11 | ns/day = 1516.61 seconds/ns = 56.97 | | Average timings for all steps: | Elapsed(s) = 561.87 Per Step(ms) = 0.11 | ns/day = 1537.73 seconds/ns = 56.19 | ----------------------------------------------------- | Setup CPU time: 3.03 seconds | NonSetup CPU time: 561.01 seconds | Total CPU time: 564.04 seconds 0.16 hours | Setup wall time: 4 seconds | NonSetup wall time: 561 seconds | Total wall time: 565 seconds 0.16 hours