*******> update.14 Author: Jeremy Leung Date: January 8, 2021 Programs: none Description: Updated ff15ipq-m force field files. -------------------------------------------------------------------------------- dat/leap/cmd/leaprc.mimetic.ff15ipq | 12 +- dat/leap/parm/frcmod.ff15ipq-m | 375 ++++++++++++++++++++++++++++++++++++ dat/leap/parm/frcmod.ff15ipq-m.dat | 371 ----------------------------------- 3 files changed, 381 insertions(+), 377 deletions(-) diff --git dat/leap/cmd/leaprc.mimetic.ff15ipq dat/leap/cmd/leaprc.mimetic.ff15ipq index f69b2ea2..5077e8a0 100644 --- dat/leap/cmd/leaprc.mimetic.ff15ipq +++ dat/leap/cmd/leaprc.mimetic.ff15ipq @@ -2,11 +2,11 @@ logFile leap.log # # ----- leaprc for loading the ff15ipq and ff15ipq-m force fields # See A.T. Bogetti, H.E. Piston, J.M. G. Leung, C.C. Cabalteja, - D.T. Yang, A.J. DeGrave, K.T. Debiec, D.S. Cerutti, D.A. Case, - W.S. Horne, and L.T. Chong. A Twist in the Road Less Traveled: - The AMBER ff15ipq-m Force Field for Protein Mimetics. - J. Chem. Phys. 153, 064101 (2020). - +# D.T. Yang, A.J. DeGrave, K.T. Debiec, D.S. Cerutti, D.A. Case, +# W.S. Horne, and L.T. Chong. A Twist in the Road Less Traveled: +# The AMBER ff15ipq-m Force Field for Protein Mimetics. +# J. Chem. Phys. 153, 064101 (2020). +# # ----- NOTE: this is designed for PDB format 3! # ff15ipq Version 10.3, solvated: # Charges fit with H sigma=1.3 and SPC/Eb, backbone charges held equal @@ -127,7 +127,7 @@ addAtomTypes { # Load the main parameter set. # parm15ipq = loadamberparams parm15ipq_10.3.dat -loadamberparams frcmod.ff15ipq +loadamberparams frcmod.ff15ipq-m # # Load main chain and terminating amino acid libraries, nucleic acids # diff --git dat/leap/parm/frcmod.ff15ipq-m dat/leap/parm/frcmod.ff15ipq-m new file mode 100644 index 00000000..7b6c50b1 --- /dev/null +++ dat/leap/parm/frcmod.ff15ipq-m @@ -0,0 +1,375 @@ +ff15ipq-m extended parameter set for artificial residues + +MASS +AB 12.0100 0.3600 AIB (2019) +BA 12.0100 0.3600 general C-alpha for Beta3 (2019) +BB 12.0100 0.3600 general C-beta for Beta3 (2019) +BX 12.0100 0.3600 C-beta carbon for negative Beta3 (2019) +BY 12.0100 0.3600 C-beta for positive Beta3 (2019) +AG 12.0100 0.3600 B3G C-alpha (2019) +BG 12.0100 0.3600 B3G (2019) +AP 12.0100 0.3600 B3P C-alpha (2019) +BP 12.0100 0.3600 B3P (2019) +B1 12.0100 0.3600 BCY (2019) +B2 12.0100 0.3600 APC (2019) +NY 14.0100 0.5300 sp3 N in 5 mem ring for APC, Beta3 (2019) + +BOND +C -AB 317.0000 1.5220 AIB (2019) +AB-CT 310.0000 1.5260 AIB (2019) +AB-N 337.0000 1.4490 AIB (2019) +BA-C 317.0000 1.5220 general Beta3 backbone (2019) +BA-HC 340.0000 1.0900 general Beta3 backbone (2019) +BA-BB 310.0000 1.5260 general Beta3 backbone (2019) +BB-N 337.0000 1.4490 general Beta3 backbone (2019) +BB-H1 340.0000 1.0900 general Beta3 backbone (2019) +BB-CT 310.0000 1.5260 B3A, two, three (2019) +BB-3C 310.0000 1.5260 three-branched Beta3 (2019) +BB-2C 310.0000 1.5260 two-branched Beta3 (2019) +BB-TA 310.0000 1.5260 aromatic Beta3 (2019) +BA-BY 310.0000 1.5260 positive charged Beta3 (2019) +BY-H1 340.0000 1.0900 positive charged Beta3 (2019) +BY-N 337.0000 1.4490 positive charged Beta3 (2019) +BY-C8 310.0000 1.5260 positive charged Beta3 (2019) +BA-BX 310.0000 1.5260 negative charged Beta3 (2019) +BX-H1 340.0000 1.0900 negative charged Beta3 (2019) +BX-N 337.0000 1.4490 negative charged Beta3 (2019) +BX-2C 310.0000 1.5260 negative charged Beta3 (2019) +AG-C 317.0000 1.5220 B3G (2019) +AG-HC 340.0000 1.0900 B3G (2019) +BG-AG 310.0000 1.5260 B3G (2019) +BG-CT 310.0000 1.5260 B3G (2019) +BG-N 337.0000 1.4490 B3G (2019) +BG-H1 340.0000 1.0900 B3G (2019) +AP-C 317.0000 1.5220 B3P (2019) +AP-HC 340.0000 1.0900 B3P (2019) +BP-AP 310.0000 1.5260 B3P (2019) +BP-CT 310.0000 1.5260 B3P (2019) +BP-TN 337.0000 1.4490 B3P (2019) +BP-H1 340.0000 1.0900 B3P (2019) +B1-B1 310.0000 1.5260 BCY (2019) +B1-CT 310.0000 1.5260 BCY (2019) +B1-N 337.0000 1.4490 BCY (2019) +B1-H1 340.0000 1.0900 BCY (2019) +B1-C 317.0000 1.5220 BCY (2019) +B1-HC 340.0000 1.0900 BCY (2019) +B2-B2 310.0000 1.5260 APC (2019) +B2-CT 310.0000 1.5260 APC (2019) +NY-CT 367.0000 1.4710 APC (2019) +NY-H 434.0000 1.0100 APC (2019) +B2-N 337.0000 1.4490 APC (2019) +B2-H1 340.0000 1.0900 APC (2019) +B2-C 317.0000 1.5220 APC (2019) +B2-HC 340.0000 1.0900 APC (2019) + +ANGLE +CT-AB-CT 50.0 109.50 AIB (2019) +AB-CT-HC 50.0 109.50 AIB (2019) +C -AB-CT 63.0 111.10 AIB (2019) +CT-AB-N 80.0 109.70 AIB (2019) +AB-C -OD 80.0 120.40 AIB (2019) +AB-N -H 50.0 118.04 AIB (2019) +C -N -AB 50.0 121.90 AIB (2019) +AB-C -N 70.0 116.60 AIB (2019) +C -AB-N 63.0 110.10 AIB (2019) +OD-C -BA 80.0 120.40 general Beta3 backbone (2019) +C -BA-HC 50.0 109.50 general Beta3 backbone (2019) +HC-BA-HC 39.0 107.58 general Beta3 backbone (2019) +BB-N -H 50.0 118.04 general Beta3 backbone (2019) +N -BB-H1 50.0 109.50 general Beta3 backbone (2019) +BA-BB-H1 46.9 109.56 general Beta3 backbone (2019) +C -BA-BB 65.3 111.04 general Beta3 backbone (2019) +BA-BB-N 83.2 111.61 general Beta3 backbone (2019) +BB-BA-HC 46.8 109.80 general Beta3 backbone (2019) +BA-C -N 70.0 116.60 general Beta3 backbone (2019) +C -N -BB 50.0 121.90 general Beta3 backbone (2019) +BA-BB-CT 64.9 111.51 B3A, two, three (2019) +CT-BB-H1 50.0 109.50 B3A, two, three (2019) +BB-CT-HC 50.0 109.50 B3A, two, three (2019) +CT-BB-N 80.0 109.70 B3A, two, three (2019) +BA-BB-3C 64.9 111.51 three-branched Beta3 (2019) +BB-3C-CT 40.0 109.50 three-branched Beta3 (2019) +BB-3C-HC 50.0 109.50 three-branched Beta3 (2019) +BB-3C-OA 50.0 109.50 three-branched Beta3 (2019) +BB-3C-2C 40.0 109.50 three-branched Beta3 (2019) +BB-3C-H1 50.0 109.50 three-branched Beta3 (2019) +N -BB-3C 80.0 109.70 three-branched Beta3 (2019) +3C-BB-H1 50.0 109.50 three-branched Beta3 (2019) +BA-BB-2C 64.9 111.51 two-branched Beta3 (2019) +BB-2C-C 63.0 111.10 two-branched Beta3 (2019) +BB-2C-SH 50.0 108.60 two-branched Beta3 (2019) +BB-2C-3C 40.0 109.50 two-branched Beta3 (2019) +BB-2C-OA 50.0 109.50 two-branched Beta3 (2019) +BB-2C-2C 40.0 109.50 two-branched Beta3 (2019) +BB-2C-H1 50.0 109.50 two-branched Beta3 (2019) +BB-2C-HC 50.0 109.50 two-branched Beta3 (2019) +N -BB-2C 80.0 109.70 two-branched Beta3 (2019) +2C-BB-H1 50.0 109.50 two-branched Beta3 (2019) +BA-BB-TA 64.9 111.51 aromatic Beta3 (2019) +BB-TA-CC 63.0 113.10 aromatic Beta3 (2019) +BB-TA-CA 63.0 114.00 aromatic Beta3 (2019) +BB-TA-C* 63.0 115.60 aromatic Beta3 (2019) +BB-TA-HC 50.0 109.50 aromatic Beta3 (2019) +N -BB-TA 80.0 109.70 aromatic Beta3 (2019) +TA-BB-H1 50.0 109.50 aromatic Beta3 (2019) +BA-BY-H1 46.9 109.56 positive charged Beta3 (2019) +C -BA-BY 65.3 111.04 positive charged Beta3 (2019) +BA-BY-N 83.2 111.61 positive charged Beta3 (2019) +BY-BA-HC 46.8 109.80 positive charged Beta3 (2019) +BA-BY-C8 64.9 111.51 positive charged Beta3 (2019) +BY-N -H 50.0 118.04 positive charged Beta3 (2019) +N -BY-H1 50.0 109.50 positive charged Beta3 (2019) +BY-C8-C8 40.0 109.50 postiive charged Beta3 (2019) +BY-C8-CC 63.0 113.10 postiive charged Beta3 (2019) +BY-C8-HC 50.0 109.50 postiive charged Beta3 (2019) +N -BY-C8 80.0 109.70 postiive charged Beta3 (2019) +C8-BY-H1 50.0 109.50 postiive charged Beta3 (2019) +C -N -BY 50.0 121.90 negative charged Beta3 (2019) +BA-BX-H1 46.9 109.56 negative charged Beta3 (2019) +C -BA-BX 65.3 111.04 negative charged Beta3 (2019) +BA-BX-N 83.2 111.61 negative charged Beta3 (2019) +BX-BA-HC 46.8 109.80 negative charged Beta3 (2019) +BA-BX-2C 64.9 111.51 negative charged Beta3 (2019) +BX-N -H 50.0 118.04 negative charged Beta3 (2019) +N -BX-H1 50.0 109.50 negative charged Beta3 (2019) +BX-2C-2C 40.0 109.50 negative charged Beta3 (2019) +BX-2C-CO 63.0 111.10 negative charged Beta3 (2019) +BX-2C-HC 50.0 109.50 negative charged Beta3 (2019) +N -BX-2C 80.0 109.70 negative charged Beta3 (2019) +2C-BX-H1 50.0 109.50 negative charged Beta3 (2019) +C -N -BX 50.0 121.90 negative charged Beta3 (2019) +AG-C -N 70.0 116.60 B3G (2019) +OD-C -AG 80.0 120.40 B3G (2019) +C -AG-HC 50.0 109.50 B3G (2019) +HC-AG-HC 39.0 107.58 B3G (2019) +BG-AG-HC 46.8 109.80 B3G (2019) +C -AG-BG 65.3 111.04 B3G (2019) +AG-BG-H1 46.9 109.56 B3G (2019) +AG-BG-N 83.2 111.61 B3G (2019) +H1-BG-N 50.0 109.50 B3G (2019) +C -N -BG 50.0 121.90 B3G (2019) +BG-N -H 50.0 118.04 B3G (2019) +H1-BG-H1 35.0 109.50 B3G (2019) +AP-C -N 70.0 116.60 B3P (2019) +OD-C -AP 80.0 120.40 B3P (2019) +C -AP-HC 50.0 109.50 B3P (2019) +HC-AP-HC 39.0 107.58 B3P (2019) +BP-AP-HC 46.8 109.80 B3P (2019) +C -AP-BP 65.3 111.04 B3P (2019) +AP-BP-H1 46.9 109.56 B3P (2019) +AP-BP-TN 83.2 111.61 B3P (2019) +H1-BP-TN 50.0 109.50 B3P (2019) +C -TN-BP 50.0 121.90 B3P (2019) +BP-TN-CT 50.0 118.00 B3P (2019) +AP-BP-CT 64.9 111.51 B3P (2019) +CT-BP-H1 50.0 109.50 B3P (2019) +BP-CT-HC 50.0 109.50 B3P (2019) +CT-BP-TN 80.0 109.70 B3P (2019) +CT-CT-BP 40.0 109.50 B3P (2019) +B1-B1-HC 46.8 109.80 BCY (2019) +C -B1-B1 65.3 111.04 BCY (2019) +B1-B1-H1 46.9 109.56 BCY (2019) +B1-B1-TN 83.2 111.61 BCY (2019) +HC-B1-CT 39.0 107.58 BCY (2019) +C -B1-HC 50.0 109.50 BCY (2019) +B1-C -OD 80.0 120.40 BCY (2019) +B1-C -TN 70.0 116.60 BCY (2019) +H1-B1-TN 50.0 109.50 BCY (2019) +C -N -B1 50.0 121.90 BCY (2019) +B1-TN -H 50.0 118.00 BCY (2019) +B1-B1-CT 64.9 111.51 BCY (2019) +CT-B1-H1 50.0 109.50 BCY (2019) +B1-CT-HC 50.0 109.50 BCY (2019) +CT-B1-TN 80.0 109.70 BCY (2019) +C -B1-CT 65.3 111.04 BCY (2019) +CT-CT-B1 40.0 109.50 BCY (2019) +B2-B2-HC 46.8 109.80 APC (2019) +C -B2-B2 65.3 111.04 APC (2019) +B2-B2-H1 46.9 109.56 APC (2019) +B2-B2-N 83.2 111.61 APC (2019) +B2-B2-CT 64.9 111.51 APC (2019) +HC-B2-CT 39.0 107.58 APC (2019) +C -B2-HC 50.0 109.50 APC (2019) +CT-B2-H1 50.0 109.50 APC (2019) +H1-B2-N 50.0 109.50 APC (2019) +B2-C -OD 80.0 120.40 APC (2019) +B2-C -N 70.0 116.60 APC (2019) +C -N -B2 50.0 121.90 APC (2019) +B2-N -H 50.0 118.00 APC (2019) +B2-CT-H1 50.0 109.50 APC (2019) +CT-B2-N 80.0 109.70 APC (2019) +C -B2-CT 65.3 111.04 APC (2019) +H -NY-H 40.0 108.30 APC (2019) +CT-NY-H 46.2 110.11 APC (2019) +CT-NY-CT 64.5 109.66 APC (2019) +H1-CT-NY 60.1 108.01 APC (2019) +B2-CT-NY 81.0 114.21 APC (2019) +B2-C -TN 70.0 116.60 APC>PRO from ff15ipq +AB-C -TN 70.0 116.60 AIB>PRO from ff15ipq +BA-C -TN 70.0 116.60 General Beta3>PRO from ff15ipq + + +DIHEDRAL +X -AB-CT-X 1 0.15168 0.0 3.0 AIB (2019), Fit by mdgx +X -AB-C -X 1 -1.41987 0.0 2.0 AIB (2019), Fit by mdgx +X -N -AB-X 1 1.80377 0.0 2.0 AIB (2019), Fit by mdgx +X -BB-N -X 1 0.78505 0.0 2.0 Beta3 (2019), Fit by mdgx +X -C -BA-X 1 1.54943 180.0 2.0 Beta3 (2019), Fit by mdgx +X -C -AP-X 1 0.34657 180.0 2.0 B3P (2019), Fit by mdgx +X -C -AG-X 1 0.48965 180.0 2.0 B3G (2019), Fit by mdgx +X -BB-BA-X 1 0.12259 0.0 3.0 Beta3 (2019), Fit by mdgx +X -CT-BB-X 1 0.45915 0.0 3.0 B3A, two, three (2019), Fit by mdgx +X -2C-BB-X 1 0.24198 0.0 3.0 two-branched, Fit by mdgx +X -3C-BB-X 1 0.21317 0.0 3.0 three-branched, Fit by mdgx +X -TA-BB-X 1 0.21707 0.0 3.0 aromatic, Fit by mdgx +X -BX-N -X 1 0.24736 0.0 2.0 negative, Fit by mdgx +X -BX-BA-X 1 0.86522 0.0 3.0 negative, Fit by mdgx +X -2C-BX-X 1 0.15963 0.0 3.0 negative, Fit by mdgx +X -BY-BA-X 1 0.14922 0.0 3.0 positive, Fit by mdgx +X -BY-N -X 1 1.05272 0.0 2.0 positive, Fit by mdgx +X -C8-BY-X 1 0.14383 0.0 3.0 positive, Fit by mdgx +X -BG-N -X 1 0.41856 0.0 2.0 B3G (2019), Fit by mdgx +X -BG-AG-X 1 0.20644 0.0 3.0 B3G (2019), Fit by mdgx +X -BP-TN-X 1 -1.17320 0.0 2.0 B3P (2019), Fit by mdgx +X -BP-AP-X 1 0.16827 0.0 3.0 B3P (2019), Fit by mdgx +X -CT-BP-X 1 0.18925 0.0 3.0 B3P (2019), Fit by mdgx +X -B1-N -X 1 0.75250 0.0 2.0 BCY (2019), Fit by mdgx +X -C -B1-X 1 0.68198 180.0 2.0 BCY (2019), Fit by mdgx +X -B1-B1-X 1 -0.13851 0.0 3.0 BCY (2019), Fit by mdgx +X -CT-B1-X 1 0.30287 0.0 3.0 BCY (2019), Fit by mdgx +X -CT-NY-X 9 1.400 0.0 3.0 APC (2019), from GAFF +X -B2-N -X 1 -0.15086 0.0 2.0 APC (2019), Fit by mdgx +X -C -B2-X 1 0.21189 180.0 2.0 APC (2019), Fit by mdgx +X -B2-B2-X 1 -0.68524 0.0 3.0 APC (2019), Fit by mdgx +X -CT-B2-X 1 0.46925 0.0 3.0 APC (2019), Fit by mdgx +C -N -AB-C 1 -0.04538 0.0 -4.0 AIB (2019), Fit by mdgx +C -N -AB-C 1 -1.67967 0.0 -3.0 AIB (2019), Fit by mdgx +C -N -AB-C 1 -0.07668 0.0 -2.0 AIB (2019), Fit by mdgx +C -N -AB-C 1 1.77872 0.0 1.0 AIB (2019), Fit by mdgx +N -AB-C -N 1 0.24932 0.0 -4.0 AIB (2019), Fit by mdgx +N -AB-C -N 1 -0.63779 0.0 -3.0 AIB (2019), Fit by mdgx +N -AB-C -N 1 -0.99232 0.0 -2.0 AIB (2019), Fit by mdgx +N -AB-C -N 1 -3.99232 0.0 1.0 AIB (2019), Fit by mdgx +CT-AB-N -C 1 -0.17513 0.0 -4.0 AIB (2019), Fit by mdgx +CT-AB-N -C 1 1.03065 0.0 -3.0 AIB (2019), Fit by mdgx +CT-AB-N -C 1 -0.02627 0.0 -2.0 AIB (2019), Fit by mdgx +CT-AB-N -C 1 -0.81793 0.0 1.0 AIB (2019), Fit by mdgx +CT-AB-C -N 1 -0.05675 0.0 -4.0 AIB (2019), Fit by mdgx +CT-AB-C -N 1 0.12782 0.0 -3.0 AIB (2019), Fit by mdgx +CT-AB-C -N 1 -0.58911 0.0 -2.0 AIB (2019), Fit by mdgx +CT-AB-C -N 1 -4.52377 0.0 1.0 AIB (2019), Fit by mdgx +C -N -BB-BA 1 -0.19859 180.0 -4.0 Beta3, two, three, aromatic (2019) Phi, Fit by mdgx +C -N -BB-BA 1 0.25770 0.0 -3.0 Beta3, two, three, aromatic (2019) Phi, Fit by mdgx +C -N -BB-BA 1 0.46363 180.0 1.0 Beta3, two, three, aromatic (2019) Phi, Fit by mdgx +N -BB-BA-C 1 1.17892 0.0 3.0 Beta3, aromatic, two, three (2019) Theta, Fit by mdgx +N -C -BA-BB 1 -0.24430 180.0 -4.0 Beta3, aromatic, two, three (2019) Psi, Fit by mdgx +N -C -BA-BB 1 1.70795 180.0 2.0 Beta3, aromatic, two, three (2019) Psi, Fit by mdgx +C -BA-BB-CT 1 -0.12551 0.0 3.0 B3A, two, three Theta', Fit by mdgx +C -N -BB-CT 1 -0.19446 180.0 -4.0 B3A, two, three Phi', Fit by mdgx +C -N -BB-CT 1 0.12771 0.0 -3.0 B3A, two, three Phi', Fit by mdgx +C -N -BB-CT 1 0.83077 180.0 1.0 B3A, two, three Phi', Fit by mdgx +C -N -BB-2C 1 -0.15945 180.0 -4.0 two-branched phi', Fit by mdgx +C -N -BB-2C 1 -0.27771 0.0 -3.0 two-branched phi', Fit by mdgx +C -N -BB-2C 1 0.89586 180.0 1.0 two-branched phi', Fit by mdgx +C -BA-BB-2C 1 -0.15968 0.0 3.0 two-branched theta', Fit by mdgx +C -N -BB-3C 1 -0.04201 180.0 -4.0 three-branched phi', Fit by mdgx +C -N -BB-3C 1 -0.17821 0.0 -3.0 three-branched phi', Fit by mdgx +C -N -BB-3C 1 1.25362 180.0 1.0 three-branched phi', Fit by mdgx +C -BA-BB-3C 1 0.02638 0.0 3.0 three-branched theta', Fit by mdgx +C -N -BB-TA 1 -0.19877 180.0 -4.0 aromatic phi', Fit by mdgx +C -N -BB-TA 1 0.09921 0.0 -3.0 aromatic phi', Fit by mdgx +C -N -BB-TA 1 0.92486 180.0 1.0 aromatic phi', Fit by mdgx +C -BA-BB-TA 1 0.06212 0.0 3.0 aromatic theta', Fit by mdgx +C -N -BX-BA 1 -0.27371 180.0 -4.0 negative phi, Fit by mdgx +C -N -BX-BA 1 0.76083 0.0 -3.0 negative phi, Fit by mdgx +C -N -BX-BA 1 -0.45475 180.0 1.0 negative phi, Fit by mdgx +C -N -BX-2C 1 -0.37467 180.0 -4.0 negative phi', Fit by mdgx +C -N -BX-2C 1 -0.50929 0.0 -3.0 negative phi', Fit by mdgx +C -N -BX-2C 1 -0.89899 180.0 1.0 negative phi', Fit by mdgx +N -C -BA-BX 1 -0.10572 180.0 -4.0 negative psi, Fit by mdgx +N -C -BA-BX 1 2.08525 180.0 2.0 negative psi, Fit by mdgx +N -BX-BA-C 1 -1.07644 0.0 3.0 negative theta, Fit by mdgx +C -BA-BX-2C 1 -3.02633 0.0 3.0 negative theta', Fit by mdgx +C -N -BY-BA 1 -0.43658 180.0 -4.0 positive phi, Fit by mdgx +C -N -BY-BA 1 0.13977 0.0 -3.0 positive phi, Fit by mdgx +C -N -BY-BA 1 0.75471 180.0 1.0 positive phi, Fit by mdgx +C -N -BY-C8 1 -0.08200 180.0 -4.0 positive phi', Fit by mdgx +C -N -BY-C8 1 -0.58921 0.0 -3.0 positive phi', Fit by mdgx +C -N -BY-C8 1 1.18924 180.0 1.0 positive phi', Fit by mdgx +N -C -BA-BY 1 -0.01313 180.0 -4.0 positive psi, Fit by mdgx +N -C -BA-BY 1 1.74791 180.0 2.0 positive psi, Fit by mdgx +N -BY-BA-C 1 1.60717 0.0 3.0 positive theta, Fit by mdgx +C -BA-BY-C8 1 -0.74559 0.0 3.0 positive theta', Fit by mdgx +BB-2C-OA-HO 1 0.00700 0.0 -4.0 two-branched +BB-2C-OA-HO 1 0.26700 0.0 -3.0 two-branched +BB-2C-OA-HO 1 0.44400 0.0 -2.0 two-branched +BB-2C-OA-HO 1 0.21100 0.0 1.0 two-branched +BB-2C-C -OD 1 0.00000 0.0 1.0 two-branched +BB-2C-C -ND 1 0.00800 0.0 -4.0 two-branched +BB-2C-C -ND 1 0.30100 180.0 -3.0 two-branched +BB-2C-C -ND 1 0.48500 180.0 -2.0 two-branched +BB-2C-C -ND 1 0.82800 180.0 1.0 two-branched +BB-3C-OA-HO 1 0.00700 0.0 -4.0 three-branched +BB-3C-OA-HO 1 0.26700 0.0 -3.0 three-branched +BB-3C-OA-HO 1 0.44400 0.0 -2.0 three-branched +BB-3C-OA-HO 1 0.21100 0.0 1.0 three-branched +BX-2C-CO-O3 1 0.03100 180.0 -4.0 negative beta +BX-2C-CO-O3 1 0.00000 0.0 -3.0 negative beta +BX-2C-CO-O3 1 0.76900 180.0 -2.0 negative beta +BX-2C-CO-O3 1 0.00000 0.0 1.0 negative beta +C -N -BG-AG 1 -0.07393 180.0 -4.0 B3G (2019) Phi, Fit by mdgx +C -N -BG-AG 1 -0.16536 0.0 -3.0 B3G (2019) Phi, Fit by mdgx +C -N -BG-AG 1 1.49807 180.0 1.0 B3G (2019) Phi, Fit by mdgx +N -BG-AG-C 1 0.13084 0.0 3.0 B3G (2019) Theta, Fit by mdgx +N -C -AG-BG 1 0.09733 180.0 -4.0 B3G (2019) Psi, Fit by mdgx +N -C -AG-BG 1 1.17914 180.0 2.0 B3G (2019) Psi, Fit by mdgx +C -TN-BP-AP 1 0.27802 180.0 -4.0 B3P (2019) Phi, Fit by mdgx +C -TN-BP-AP 1 -0.81116 0.0 -3.0 B3P (2019) Phi, Fit by mdgx +C -TN-BP-AP 1 0.03499 180.0 1.0 B3P (2019) Phi, Fit by mdgx +C -TN-BP-CT 1 0.84440 180.0 -4.0 B3P (2019) Phi', Fit by mdgx +C -TN-BP-CT 1 1.44578 0.0 -3.0 B3P (2019) Phi', Fit by mdgx +C -TN-BP-CT 1 2.07143 180.0 1.0 B3P (2019) Phi', Fit by mdgx +TN-BP-AP-C 1 0.11172 0.0 3.0 B3P (2019) Theta, Fit by mdgx +C -AP-BP-CT 1 0.20682 0.0 3.0 B3P (2019) Theta', Fit by mdgx +N -C -AP-BP 1 0.18191 180.0 -4.0 B3P (2019) Psi, Fit by mdgx +N -C -AP-BP 1 1.23503 180.0 2.0 B3P (2019) Psi, Fit by mdgx +C -N -B1-B1 1 -0.45891 180.0 -4.0 BCY (2019) Phi, Fit by mdgx +C -N -B1-B1 1 -0.19045 0.0 -3.0 BCY (2019) Phi, Fit by mdgx +C -N -B1-B1 1 0.18861 180.0 1.0 BCY (2019) Phi, Fit by mdgx +C -N -B1-CT 1 -0.24791 180.0 -4.0 BCY (2019) Phi', Fit by mdgx +C -N -B1-CT 1 0.09356 0.0 -3.0 BCY (2019) Phi', Fit by mdgx +C -N -B1-CT 1 0.96109 180.0 1.0 BCY (2019) Phi', Fit by mdgx +N -B1-B1-C 1 0.97709 0.0 3.0 BCY (2019) Theta, Fit by mdgx +C -B1-B1-CT 1 -1.64425 0.0 3.0 BCY (2019) Theta'-1, Fit by mdgx +N -B1-B1-CT 1 3.64863 0.0 3.0 BCY (2019) Theta'-2, Fit by mdgx +N -C -B1-B1 1 -0.14169 180.0 -4.0 BCY (2019) Psi, Fit by mdgx +N -C -B1-B1 1 0.67965 180.0 2.0 BCY (2019) Psi, Fit by mdgx +N -C -B1-CT 1 -0.01117 180.0 -4.0 BCY (2019) Psi', Fit by mdgx +N -C -B1-CT 1 0.88976 180.0 2.0 BCY (2019) Psi', Fit by mdgx +C -N -B2-B2 1 0.08109 180.0 -4.0 APC (2019) Phi, Fit by mdgx +C -N -B2-B2 1 0.19574 0.0 -3.0 APC (2019) Phi, Fit by mdgx +C -N -B2-B2 1 1.18040 180.0 1.0 APC (2019) Phi, Fit by mdgx +C -N -B2-CT 1 0.02975 180.0 -4.0 APC (2019) Phi', Fit by mdgx +C -N -B2-CT 1 0.39681 0.0 -3.0 APC (2019) Phi', Fit by mdgx +C -N -B2-CT 1 1.36230 180.0 1.0 APC (2019) Phi', Fit by mdgx +N -B2-B2-C 1 1.61071 0.0 3.0 APC (2019) Theta, Fit by mdgx +C -B2-B2-CT 1 1.47680 0.0 3.0 APC (2019) Theta'-1, Fit by mdgx +N -B2-B2-CT 1 1.79682 0.0 3.0 APC (2019) Theta'-2, Fit by mdgx +N -C -B2-B2 1 0.41308 180.0 -4.0 APC (2019) Psi, Fit by mdgx +N -C -B2-B2 1 -0.99015 180.0 2.0 APC (2019) Psi, Fit by mdgx +N -C -B2-CT 1 0.46050 180.0 -4.0 APC (2019) Psi', Fit by mdgx +N -C -B2-CT 1 -0.43235 180.0 2.0 APC (2019) Psi', Fit by mdgx + +NONB +AB 1.908000 0.109400 AIB (2019) +BA 1.908000 0.109400 Beta3 (2019) +BB 1.908000 0.109400 Beta3 (2019) +BX 1.908000 0.109400 Negative Beta3 (2019) +BY 1.908000 0.109400 Positive Beta3 (2019) +AG 1.908000 0.109400 B3G C-Alpha (2019) +BG 1.908000 0.109400 B3G C-Beta (2019) +AP 1.908000 0.109400 B3P C-Alpha (2019) +BP 1.908000 0.109400 B3P C-Beta (2019) +B1 1.908000 0.109400 BCY (2019) +B2 1.908000 0.109400 APC (2019) +NY 1.824000 0.170000 APC (2019) diff --git dat/leap/parm/frcmod.ff15ipq-m.dat dat/leap/parm/frcmod.ff15ipq-m.dat deleted file mode 100644 index 84bd71c8..00000000 --- dat/leap/parm/frcmod.ff15ipq-m.dat +++ /dev/null @@ -1,371 +0,0 @@ -ff15ipq-m extended parameter set for artificial residues - -MASS -AB 12.0100 0.3600 AIB (2019) -BA 12.0100 0.3600 general C-alpha for Beta3 (2019) -BB 12.0100 0.3600 general C-beta for Beta3 (2019) -BX 12.0100 0.3600 C-beta carbon for negative Beta3 (2019) -BY 12.0100 0.3600 C-beta for positive Beta3 (2019) -AG 12.0100 0.3600 B3G C-alpha (2019) -BG 12.0100 0.3600 B3G (2019) -AP 12.0100 0.3600 B3P C-alpha (2019) -BP 12.0100 0.3600 B3P (2019) -B1 12.0100 0.3600 BCY (2019) -B2 12.0100 0.3600 APC (2019) -NY 14.0100 0.5300 sp3 N in 5 mem ring for APC, Beta3 (2019) - -BOND -C -AB 317.0000 1.5220 AIB (2019) -AB-CT 310.0000 1.5260 AIB (2019) -AB-N 337.0000 1.4490 AIB (2019) -BA-C 317.0000 1.5220 general Beta3 backbone (2019) -BA-HC 340.0000 1.0900 general Beta3 backbone (2019) -BA-BB 310.0000 1.5260 general Beta3 backbone (2019) -BB-N 337.0000 1.4490 general Beta3 backbone (2019) -BB-H1 340.0000 1.0900 general Beta3 backbone (2019) -BB-CT 310.0000 1.5260 B3A, two, three (2019) -BB-3C 310.0000 1.5260 three-branched Beta3 (2019) -BB-2C 310.0000 1.5260 two-branched Beta3 (2019) -BB-TA 310.0000 1.5260 aromatic Beta3 (2019) -BA-BY 310.0000 1.5260 positive charged Beta3 (2019) -BY-H1 340.0000 1.0900 positive charged Beta3 (2019) -BY-N 337.0000 1.4490 positive charged Beta3 (2019) -BY-C8 310.0000 1.5260 positive charged Beta3 (2019) -BA-BX 310.0000 1.5260 negative charged Beta3 (2019) -BX-H1 340.0000 1.0900 negative charged Beta3 (2019) -BX-N 337.0000 1.4490 negative charged Beta3 (2019) -BX-2C 310.0000 1.5260 negative charged Beta3 (2019) -AG-C 317.0000 1.5220 B3G (2019) -AG-HC 340.0000 1.0900 B3G (2019) -BG-AG 310.0000 1.5260 B3G (2019) -BG-CT 310.0000 1.5260 B3G (2019) -BG-N 337.0000 1.4490 B3G (2019) -BG-H1 340.0000 1.0900 B3G (2019) -AP-C 317.0000 1.5220 B3P (2019) -AP-HC 340.0000 1.0900 B3P (2019) -BP-AP 310.0000 1.5260 B3P (2019) -BP-CT 310.0000 1.5260 B3P (2019) -BP-TN 337.0000 1.4490 B3P (2019) -BP-H1 340.0000 1.0900 B3P (2019) -B1-B1 310.0000 1.5260 BCY (2019) -B1-CT 310.0000 1.5260 BCY (2019) -B1-N 337.0000 1.4490 BCY (2019) -B1-H1 340.0000 1.0900 BCY (2019) -B1-C 317.0000 1.5220 BCY (2019) -B1-HC 340.0000 1.0900 BCY (2019) -B2-B2 310.0000 1.5260 APC (2019) -B2-CT 310.0000 1.5260 APC (2019) -NY-CT 367.0000 1.4710 APC (2019) -NY-H 434.0000 1.0100 APC (2019) -B2-N 337.0000 1.4490 APC (2019) -B2-H1 340.0000 1.0900 APC (2019) -B2-C 317.0000 1.5220 APC (2019) -B2-HC 340.0000 1.0900 APC (2019) - -ANGLE -CT-AB-CT 50.0 109.50 AIB (2019) -AB-CT-HC 50.0 109.50 AIB (2019) -C -AB-CT 63.0 111.10 AIB (2019) -CT-AB-N 80.0 109.70 AIB (2019) -AB-C -OD 80.0 120.40 AIB (2019) -AB-N -H 50.0 118.04 AIB (2019) -C -N -AB 50.0 121.90 AIB (2019) -AB-C -N 70.0 116.60 AIB (2019) -C -AB-N 63.0 110.10 AIB (2019) -OD-C -BA 80.0 120.40 general Beta3 backbone (2019) -C -BA-HC 50.0 109.50 general Beta3 backbone (2019) -HC-BA-HC 39.0 107.58 general Beta3 backbone (2019) -BB-N -H 50.0 118.04 general Beta3 backbone (2019) -N -BB-H1 50.0 109.50 general Beta3 backbone (2019) -BA-BB-H1 46.9 109.56 general Beta3 backbone (2019) -C -BA-BB 65.3 111.04 general Beta3 backbone (2019) -BA-BB-N 83.2 111.61 general Beta3 backbone (2019) -BB-BA-HC 46.8 109.80 general Beta3 backbone (2019) -BA-C -N 70.0 116.60 general Beta3 backbone (2019) -C -N -BB 50.0 121.90 general Beta3 backbone (2019) -BA-BB-CT 64.9 111.51 B3A, two, three (2019) -CT-BB-H1 50.0 109.50 B3A, two, three (2019) -BB-CT-HC 50.0 109.50 B3A, two, three (2019) -CT-BB-N 80.0 109.70 B3A, two, three (2019) -BA-BB-3C 64.9 111.51 three-branched Beta3 (2019) -BB-3C-CT 40.0 109.50 three-branched Beta3 (2019) -BB-3C-HC 50.0 109.50 three-branched Beta3 (2019) -BB-3C-OA 50.0 109.50 three-branched Beta3 (2019) -BB-3C-2C 40.0 109.50 three-branched Beta3 (2019) -BB-3C-H1 50.0 109.50 three-branched Beta3 (2019) -N -BB-3C 80.0 109.70 three-branched Beta3 (2019) -3C-BB-H1 50.0 109.50 three-branched Beta3 (2019) -BA-BB-2C 64.9 111.51 two-branched Beta3 (2019) -BB-2C-C 63.0 111.10 two-branched Beta3 (2019) -BB-2C-SH 50.0 108.60 two-branched Beta3 (2019) -BB-2C-3C 40.0 109.50 two-branched Beta3 (2019) -BB-2C-OA 50.0 109.50 two-branched Beta3 (2019) -BB-2C-2C 40.0 109.50 two-branched Beta3 (2019) -BB-2C-H1 50.0 109.50 two-branched Beta3 (2019) -BB-2C-HC 50.0 109.50 two-branched Beta3 (2019) -N -BB-2C 80.0 109.70 two-branched Beta3 (2019) -2C-BB-H1 50.0 109.50 two-branched Beta3 (2019) -BA-BB-TA 64.9 111.51 aromatic Beta3 (2019) -BB-TA-CC 63.0 113.10 aromatic Beta3 (2019) -BB-TA-CA 63.0 114.00 aromatic Beta3 (2019) -BB-TA-C* 63.0 115.60 aromatic Beta3 (2019) -BB-TA-HC 50.0 109.50 aromatic Beta3 (2019) -N -BB-TA 80.0 109.70 aromatic Beta3 (2019) -TA-BB-H1 50.0 109.50 aromatic Beta3 (2019) -BA-BY-H1 46.9 109.56 positive charged Beta3 (2019) -C -BA-BY 65.3 111.04 positive charged Beta3 (2019) -BA-BY-N 83.2 111.61 positive charged Beta3 (2019) -BY-BA-HC 46.8 109.80 positive charged Beta3 (2019) -BA-BY-C8 64.9 111.51 positive charged Beta3 (2019) -BY-N -H 50.0 118.04 positive charged Beta3 (2019) -N -BY-H1 50.0 109.50 positive charged Beta3 (2019) -BY-C8-C8 40.0 109.50 postiive charged Beta3 (2019) -BY-C8-CC 63.0 113.10 postiive charged Beta3 (2019) -BY-C8-HC 50.0 109.50 postiive charged Beta3 (2019) -N -BY-C8 80.0 109.70 postiive charged Beta3 (2019) -C8-BY-H1 50.0 109.50 postiive charged Beta3 (2019) -C -N -BY 50.0 121.90 negative charged Beta3 (2019) -BA-BX-H1 46.9 109.56 negative charged Beta3 (2019) -C -BA-BX 65.3 111.04 negative charged Beta3 (2019) -BA-BX-N 83.2 111.61 negative charged Beta3 (2019) -BX-BA-HC 46.8 109.80 negative charged Beta3 (2019) -BA-BX-2C 64.9 111.51 negative charged Beta3 (2019) -BX-N -H 50.0 118.04 negative charged Beta3 (2019) -N -BX-H1 50.0 109.50 negative charged Beta3 (2019) -BX-2C-2C 40.0 109.50 negative charged Beta3 (2019) -BX-2C-CO 63.0 111.10 negative charged Beta3 (2019) -BX-2C-HC 50.0 109.50 negative charged Beta3 (2019) -N -BX-2C 80.0 109.70 negative charged Beta3 (2019) -2C-BX-H1 50.0 109.50 negative charged Beta3 (2019) -C -N -BX 50.0 121.90 negative charged Beta3 (2019) -AG-C -N 70.0 116.60 B3G (2019) -OD-C -AG 80.0 120.40 B3G (2019) -C -AG-HC 50.0 109.50 B3G (2019) -HC-AG-HC 39.0 107.58 B3G (2019) -BG-AG-HC 46.8 109.80 B3G (2019) -C -AG-BG 65.3 111.04 B3G (2019) -AG-BG-H1 46.9 109.56 B3G (2019) -AG-BG-N 83.2 111.61 B3G (2019) -H1-BG-N 50.0 109.50 B3G (2019) -C -N -BG 50.0 121.90 B3G (2019) -BG-N -H 50.0 118.04 B3G (2019) -H1-BG-H1 35.0 109.50 B3G (2019) -AP-C -N 70.0 116.60 B3P (2019) -OD-C -AP 80.0 120.40 B3P (2019) -C -AP-HC 50.0 109.50 B3P (2019) -HC-AP-HC 39.0 107.58 B3P (2019) -BP-AP-HC 46.8 109.80 B3P (2019) -C -AP-BP 65.3 111.04 B3P (2019) -AP-BP-H1 46.9 109.56 B3P (2019) -AP-BP-TN 83.2 111.61 B3P (2019) -H1-BP-TN 50.0 109.50 B3P (2019) -C -TN-BP 50.0 121.90 B3P (2019) -BP-TN-CT 50.0 118.00 B3P (2019) -AP-BP-CT 64.9 111.51 B3P (2019) -CT-BP-H1 50.0 109.50 B3P (2019) -BP-CT-HC 50.0 109.50 B3P (2019) -CT-BP-TN 80.0 109.70 B3P (2019) -CT-CT-BP 40.0 109.50 B3P (2019) -B1-B1-HC 46.8 109.80 BCY (2019) -C -B1-B1 65.3 111.04 BCY (2019) -B1-B1-H1 46.9 109.56 BCY (2019) -B1-B1-TN 83.2 111.61 BCY (2019) -HC-B1-CT 39.0 107.58 BCY (2019) -C -B1-HC 50.0 109.50 BCY (2019) -B1-C -OD 80.0 120.40 BCY (2019) -B1-C -TN 70.0 116.60 BCY (2019) -H1-B1-TN 50.0 109.50 BCY (2019) -C -N -B1 50.0 121.90 BCY (2019) -B1-TN -H 50.0 118.00 BCY (2019) -B1-B1-CT 64.9 111.51 BCY (2019) -CT-B1-H1 50.0 109.50 BCY (2019) -B1-CT-HC 50.0 109.50 BCY (2019) -CT-B1-TN 80.0 109.70 BCY (2019) -C -B1-CT 65.3 111.04 BCY (2019) -CT-CT-B1 40.0 109.50 BCY (2019) -B2-B2-HC 46.8 109.80 APC (2019) -C -B2-B2 65.3 111.04 APC (2019) -B2-B2-H1 46.9 109.56 APC (2019) -B2-B2-N 83.2 111.61 APC (2019) -B2-B2-CT 64.9 111.51 APC (2019) -HC-B2-CT 39.0 107.58 APC (2019) -C -B2-HC 50.0 109.50 APC (2019) -CT-B2-H1 50.0 109.50 APC (2019) -H1-B2-N 50.0 109.50 APC (2019) -B2-C -OD 80.0 120.40 APC (2019) -B2-C -N 70.0 116.60 APC (2019) -C -N -B2 50.0 121.90 APC (2019) -B2-N -H 50.0 118.00 APC (2019) -B2-CT-H1 50.0 109.50 APC (2019) -CT-B2-N 80.0 109.70 APC (2019) -C -B2-CT 65.3 111.04 APC (2019) -H -NY-H 40.0 108.30 APC (2019) -CT-NY-H 46.2 110.11 APC (2019) -CT-NY-CT 64.5 109.66 APC (2019) -H1-CT-NY 60.1 108.01 APC (2019) -B2-CT-NY 81.0 114.21 APC (2019) - -DIHEDRAL -X -AB-CT-X 1 0.15168 0.0 3.0 AIB (2019), Fit by mdgx -X -AB-C -X 1 -1.41987 0.0 2.0 AIB (2019), Fit by mdgx -X -N -AB-X 1 1.80377 0.0 2.0 AIB (2019), Fit by mdgx -X -BB-N -X 1 0.78505 0.0 2.0 Beta3 (2019), Fit by mdgx -X -C -BA-X 1 1.54943 180.0 2.0 Beta3 (2019), Fit by mdgx -X -C -AP-X 1 0.34657 180.0 2.0 B3P (2019), Fit by mdgx -X -C -AG-X 1 0.48965 180.0 2.0 B3G (2019), Fit by mdgx -X -BB-BA-X 1 0.12259 0.0 3.0 Beta3 (2019), Fit by mdgx -X -CT-BB-X 1 0.45915 0.0 3.0 B3A, two, three (2019), Fit by mdgx -X -2C-BB-X 1 0.24198 0.0 3.0 two-branched, Fit by mdgx -X -3C-BB-X 1 0.21317 0.0 3.0 three-branched, Fit by mdgx -X -TA-BB-X 1 0.21707 0.0 3.0 aromatic, Fit by mdgx -X -BX-N -X 1 0.24736 0.0 2.0 negative, Fit by mdgx -X -BX-BA-X 1 0.86522 0.0 3.0 negative, Fit by mdgx -X -2C-BX-X 1 0.15963 0.0 3.0 negative, Fit by mdgx -X -BY-BA-X 1 0.14922 0.0 3.0 positive, Fit by mdgx -X -BY-N -X 1 1.05272 0.0 2.0 positive, Fit by mdgx -X -C8-BY-X 1 0.14383 0.0 3.0 positive, Fit by mdgx -X -BG-N -X 1 0.41856 0.0 2.0 B3G (2019), Fit by mdgx -X -BG-AG-X 1 0.20644 0.0 3.0 B3G (2019), Fit by mdgx -X -BP-TN-X 1 -1.17320 0.0 2.0 B3P (2019), Fit by mdgx -X -BP-AP-X 1 0.16827 0.0 3.0 B3P (2019), Fit by mdgx -X -CT-BP-X 1 0.18925 0.0 3.0 B3P (2019), Fit by mdgx -X -B1-N -X 1 0.75250 0.0 2.0 BCY (2019), Fit by mdgx -X -C -B1-X 1 0.68198 180.0 2.0 BCY (2019), Fit by mdgx -X -B1-B1-X 1 -0.13851 0.0 3.0 BCY (2019), Fit by mdgx -X -CT-B1-X 1 0.30287 0.0 3.0 BCY (2019), Fit by mdgx -X -CT-NY-X 9 1.400 0.0 3.0 APC (2019), from GAFF -X -B2-N -X 1 -0.15086 0.0 2.0 APC (2019), Fit by mdgx -X -C -B2-X 1 0.21189 180.0 2.0 APC (2019), Fit by mdgx -X -B2-B2-X 1 -0.68524 0.0 3.0 APC (2019), Fit by mdgx -X -CT-B2-X 1 0.46925 0.0 3.0 APC (2019), Fit by mdgx -C -N -AB-C 1 -0.04538 0.0 -4.0 AIB (2019), Fit by mdgx -C -N -AB-C 1 -1.67967 0.0 -3.0 AIB (2019), Fit by mdgx -C -N -AB-C 1 -0.07668 0.0 -2.0 AIB (2019), Fit by mdgx -C -N -AB-C 1 1.77872 0.0 1.0 AIB (2019), Fit by mdgx -N -AB-C -N 1 0.24932 0.0 -4.0 AIB (2019), Fit by mdgx -N -AB-C -N 1 -0.63779 0.0 -3.0 AIB (2019), Fit by mdgx -N -AB-C -N 1 -0.99232 0.0 -2.0 AIB (2019), Fit by mdgx -N -AB-C -N 1 -3.99232 0.0 1.0 AIB (2019), Fit by mdgx -CT-AB-N -C 1 -0.17513 0.0 -4.0 AIB (2019), Fit by mdgx -CT-AB-N -C 1 1.03065 0.0 -3.0 AIB (2019), Fit by mdgx -CT-AB-N -C 1 -0.02627 0.0 -2.0 AIB (2019), Fit by mdgx -CT-AB-N -C 1 -0.81793 0.0 1.0 AIB (2019), Fit by mdgx -CT-AB-C -N 1 -0.05675 0.0 -4.0 AIB (2019), Fit by mdgx -CT-AB-C -N 1 0.12782 0.0 -3.0 AIB (2019), Fit by mdgx -CT-AB-C -N 1 -0.58911 0.0 -2.0 AIB (2019), Fit by mdgx -CT-AB-C -N 1 -4.52377 0.0 1.0 AIB (2019), Fit by mdgx -C -N -BB-BA 1 -0.19859 180.0 -4.0 Beta3, two, three, aromatic (2019) Phi, Fit by mdgx -C -N -BB-BA 1 0.25770 0.0 -3.0 Beta3, two, three, aromatic (2019) Phi, Fit by mdgx -C -N -BB-BA 1 0.46363 180.0 1.0 Beta3, two, three, aromatic (2019) Phi, Fit by mdgx -N -BB-BA-C 1 1.17892 0.0 3.0 Beta3, aromatic, two, three (2019) Theta, Fit by mdgx -N -C -BA-BB 1 -0.24430 180.0 -4.0 Beta3, aromatic, two, three (2019) Psi, Fit by mdgx -N -C -BA-BB 1 1.70795 180.0 2.0 Beta3, aromatic, two, three (2019) Psi, Fit by mdgx -C -BA-BB-CT 1 -0.12551 0.0 3.0 B3A, two, three Theta', Fit by mdgx -C -N -BB-CT 1 -0.19446 180.0 -4.0 B3A, two, three Phi', Fit by mdgx -C -N -BB-CT 1 0.12771 0.0 -3.0 B3A, two, three Phi', Fit by mdgx -C -N -BB-CT 1 0.83077 180.0 1.0 B3A, two, three Phi', Fit by mdgx -C -N -BB-2C 1 -0.15945 180.0 -4.0 two-branched phi', Fit by mdgx -C -N -BB-2C 1 -0.27771 0.0 -3.0 two-branched phi', Fit by mdgx -C -N -BB-2C 1 0.89586 180.0 1.0 two-branched phi', Fit by mdgx -C -BA-BB-2C 1 -0.15968 0.0 3.0 two-branched theta', Fit by mdgx -C -N -BB-3C 1 -0.04201 180.0 -4.0 three-branched phi', Fit by mdgx -C -N -BB-3C 1 -0.17821 0.0 -3.0 three-branched phi', Fit by mdgx -C -N -BB-3C 1 1.25362 180.0 1.0 three-branched phi', Fit by mdgx -C -BA-BB-3C 1 0.02638 0.0 3.0 three-branched theta', Fit by mdgx -C -N -BB-TA 1 -0.19877 180.0 -4.0 aromatic phi', Fit by mdgx -C -N -BB-TA 1 0.09921 0.0 -3.0 aromatic phi', Fit by mdgx -C -N -BB-TA 1 0.92486 180.0 1.0 aromatic phi', Fit by mdgx -C -BA-BB-TA 1 0.06212 0.0 3.0 aromatic theta', Fit by mdgx -C -N -BX-BA 1 -0.27371 180.0 -4.0 negative phi, Fit by mdgx -C -N -BX-BA 1 0.76083 0.0 -3.0 negative phi, Fit by mdgx -C -N -BX-BA 1 -0.45475 180.0 1.0 negative phi, Fit by mdgx -C -N -BX-2C 1 -0.37467 180.0 -4.0 negative phi', Fit by mdgx -C -N -BX-2C 1 -0.50929 0.0 -3.0 negative phi', Fit by mdgx -C -N -BX-2C 1 -0.89899 180.0 1.0 negative phi', Fit by mdgx -N -C -BA-BX 1 -0.10572 180.0 -4.0 negative psi, Fit by mdgx -N -C -BA-BX 1 2.08525 180.0 2.0 negative psi, Fit by mdgx -N -BX-BA-C 1 -1.07644 0.0 3.0 negative theta, Fit by mdgx -C -BA-BX-2C 1 -3.02633 0.0 3.0 negative theta', Fit by mdgx -C -N -BY-BA 1 -0.43658 180.0 -4.0 positive phi, Fit by mdgx -C -N -BY-BA 1 0.13977 0.0 -3.0 positive phi, Fit by mdgx -C -N -BY-BA 1 0.75471 180.0 1.0 positive phi, Fit by mdgx -C -N -BY-C8 1 -0.08200 180.0 -4.0 positive phi', Fit by mdgx -C -N -BY-C8 1 -0.58921 0.0 -3.0 positive phi', Fit by mdgx -C -N -BY-C8 1 1.18924 180.0 1.0 positive phi', Fit by mdgx -N -C -BA-BY 1 -0.01313 180.0 -4.0 positive psi, Fit by mdgx -N -C -BA-BY 1 1.74791 180.0 2.0 positive psi, Fit by mdgx -N -BY-BA-C 1 1.60717 0.0 3.0 positive theta, Fit by mdgx -C -BA-BY-C8 1 -0.74559 0.0 3.0 positive theta', Fit by mdgx -BB-2C-OA-HO 1 0.00700 0.0 -4.0 two-branched -BB-2C-OA-HO 1 0.26700 0.0 -3.0 two-branched -BB-2C-OA-HO 1 0.44400 0.0 -2.0 two-branched -BB-2C-OA-HO 1 0.21100 0.0 1.0 two-branched -BB-2C-C -OD 1 0.00000 0.0 1.0 two-branched -BB-2C-C -ND 1 0.00800 0.0 -4.0 two-branched -BB-2C-C -ND 1 0.30100 180.0 -3.0 two-branched -BB-2C-C -ND 1 0.48500 180.0 -2.0 two-branched -BB-2C-C -ND 1 0.82800 180.0 1.0 two-branched -BB-3C-OA-HO 1 0.00700 0.0 -4.0 three-branched -BB-3C-OA-HO 1 0.26700 0.0 -3.0 three-branched -BB-3C-OA-HO 1 0.44400 0.0 -2.0 three-branched -BB-3C-OA-HO 1 0.21100 0.0 1.0 three-branched -BX-2C-CO-O3 1 0.03100 180.0 -4.0 negative beta -BX-2C-CO-O3 1 0.00000 0.0 -3.0 negative beta -BX-2C-CO-O3 1 0.76900 180.0 -2.0 negative beta -BX-2C-CO-O3 1 0.00000 0.0 1.0 negative beta -C -N -BG-AG 1 -0.07393 180.0 -4.0 B3G (2019) Phi, Fit by mdgx -C -N -BG-AG 1 -0.16536 0.0 -3.0 B3G (2019) Phi, Fit by mdgx -C -N -BG-AG 1 1.49807 180.0 1.0 B3G (2019) Phi, Fit by mdgx -N -BG-AG-C 1 0.13084 0.0 3.0 B3G (2019) Theta, Fit by mdgx -N -C -AG-BG 1 0.09733 180.0 -4.0 B3G (2019) Psi, Fit by mdgx -N -C -AG-BG 1 1.17914 180.0 2.0 B3G (2019) Psi, Fit by mdgx -C -TN-BP-AP 1 0.27802 180.0 -4.0 B3P (2019) Phi, Fit by mdgx -C -TN-BP-AP 1 -0.81116 0.0 -3.0 B3P (2019) Phi, Fit by mdgx -C -TN-BP-AP 1 0.03499 180.0 1.0 B3P (2019) Phi, Fit by mdgx -C -TN-BP-CT 1 0.84440 180.0 -4.0 B3P (2019) Phi', Fit by mdgx -C -TN-BP-CT 1 1.44578 0.0 -3.0 B3P (2019) Phi', Fit by mdgx -C -TN-BP-CT 1 2.07143 180.0 1.0 B3P (2019) Phi', Fit by mdgx -TN-BP-AP-C 1 0.11172 0.0 3.0 B3P (2019) Theta, Fit by mdgx -C -AP-BP-CT 1 0.20682 0.0 3.0 B3P (2019) Theta', Fit by mdgx -N -C -AP-BP 1 0.18191 180.0 -4.0 B3P (2019) Psi, Fit by mdgx -N -C -AP-BP 1 1.23503 180.0 2.0 B3P (2019) Psi, Fit by mdgx -C -N -B1-B1 1 -0.45891 180.0 -4.0 BCY (2019) Phi, Fit by mdgx -C -N -B1-B1 1 -0.19045 0.0 -3.0 BCY (2019) Phi, Fit by mdgx -C -N -B1-B1 1 0.18861 180.0 1.0 BCY (2019) Phi, Fit by mdgx -C -N -B1-CT 1 -0.24791 180.0 -4.0 BCY (2019) Phi', Fit by mdgx -C -N -B1-CT 1 0.09356 0.0 -3.0 BCY (2019) Phi', Fit by mdgx -C -N -B1-CT 1 0.96109 180.0 1.0 BCY (2019) Phi', Fit by mdgx -N -B1-B1-C 1 0.97709 0.0 3.0 BCY (2019) Theta, Fit by mdgx -C -B1-B1-CT 1 -1.64425 0.0 3.0 BCY (2019) Theta'-1, Fit by mdgx -N -B1-B1-CT 1 3.64863 0.0 3.0 BCY (2019) Theta'-2, Fit by mdgx -N -C -B1-B1 1 -0.14169 180.0 -4.0 BCY (2019) Psi, Fit by mdgx -N -C -B1-B1 1 0.67965 180.0 2.0 BCY (2019) Psi, Fit by mdgx -N -C -B1-CT 1 -0.01117 180.0 -4.0 BCY (2019) Psi', Fit by mdgx -N -C -B1-CT 1 0.88976 180.0 2.0 BCY (2019) Psi', Fit by mdgx -C -N -B2-B2 1 0.08109 180.0 -4.0 APC (2019) Phi, Fit by mdgx -C -N -B2-B2 1 0.19574 0.0 -3.0 APC (2019) Phi, Fit by mdgx -C -N -B2-B2 1 1.18040 180.0 1.0 APC (2019) Phi, Fit by mdgx -C -N -B2-CT 1 0.02975 180.0 -4.0 APC (2019) Phi', Fit by mdgx -C -N -B2-CT 1 0.39681 0.0 -3.0 APC (2019) Phi', Fit by mdgx -C -N -B2-CT 1 1.36230 180.0 1.0 APC (2019) Phi', Fit by mdgx -N -B2-B2-C 1 1.61071 0.0 3.0 APC (2019) Theta, Fit by mdgx -C -B2-B2-CT 1 1.47680 0.0 3.0 APC (2019) Theta'-1, Fit by mdgx -N -B2-B2-CT 1 1.79682 0.0 3.0 APC (2019) Theta'-2, Fit by mdgx -N -C -B2-B2 1 0.41308 180.0 -4.0 APC (2019) Psi, Fit by mdgx -N -C -B2-B2 1 -0.99015 180.0 2.0 APC (2019) Psi, Fit by mdgx -N -C -B2-CT 1 0.46050 180.0 -4.0 APC (2019) Psi', Fit by mdgx -N -C -B2-CT 1 -0.43235 180.0 2.0 APC (2019) Psi', Fit by mdgx - -NONB -AB 1.908000 0.109400 AIB (2019) -BA 1.908000 0.109400 Beta3 (2019) -BB 1.908000 0.109400 Beta3 (2019) -BX 1.908000 0.109400 Negative Beta3 (2019) -BY 1.908000 0.109400 Positive Beta3 (2019) -AG 1.908000 0.109400 B3G C-Alpha (2019) -BG 1.908000 0.109400 B3G C-Beta (2019) -AP 1.908000 0.109400 B3P C-Alpha (2019) -BP 1.908000 0.109400 B3P C-Beta (2019) -B1 1.908000 0.109400 BCY (2019) -B2 1.908000 0.109400 APC (2019) -NY 1.824000 0.170000 APC (2019)