schrodinger.protein.analysis_params module¶
- schrodinger.protein.analysis_params.sidechain_dihedral_atomnames = {' ': [[' N ', ' CA ', ' CB ', ' CG '], [' CA ', ' CB ', ' CG ', ' CD ']], 'A': [[' N ', ' CA ', ' CB ', ' CG '], [' CA ', ' CB ', ' CG ', ' CD ']], 'ARG ': [[' N ', ' CA ', ' CB ', ' CG '], [' CA ', ' CB ', ' CG ', ' CD ']], 'ASN ': [[' N ', ' CA ', ' CB ', ' CG '], [' CA ', ' CB ', ' CG ', ' OD1']], 'ASP ': [[' N ', ' CA ', ' CB ', ' CG '], [' CA ', ' CB ', ' CG ', ' OD1']], 'CYS ': [[' N ', ' CA ', ' CB ', ' SG ']], 'G': [[' N ', ' CA ', ' CB ', ' CG '], [' CA ', ' CB ', ' CG ', ' CD ']], 'GLN ': [[' N ', ' CA ', ' CB ', ' CG '], [' CA ', ' CB ', ' CG ', ' CD ']], 'GLU ': [[' N ', ' CA ', ' CB ', ' CG '], [' CA ', ' CB ', ' CG ', ' CD ']], 'H': [[' N ', ' CA ', ' CB ', ' CG '], [' CA ', ' CB ', ' CG ', ' CD ']], 'HID ': [[' N ', ' CA ', ' CB ', ' CG '], [' CA ', ' CB ', ' CG ', ' ND1']], 'HIE ': [[' N ', ' CA ', ' CB ', ' CG '], [' CA ', ' CB ', ' CG ', ' ND1']], 'HIP ': [[' N ', ' CA ', ' CB ', ' CG '], [' CA ', ' CB ', ' CG ', ' ND1']], 'HIS ': [[' N ', ' CA ', ' CB ', ' CG '], [' CA ', ' CB ', ' CG ', ' ND1']], 'ILE ': [[' N ', ' CA ', ' CB ', ' CG1'], [' CA ', ' CB ', ' CG1', ' CD1']], 'L': [[' N ', ' CA ', ' CB ', ' CG '], [' CA ', ' CB ', ' CG ', ' CD ']], 'LEU ': [[' N ', ' CA ', ' CB ', ' CG '], [' CA ', ' CB ', ' CG ', ' CD1']], 'LYS ': [[' N ', ' CA ', ' CB ', ' CG '], [' CA ', ' CB ', ' CG ', ' CD ']], 'MET ': [[' N ', ' CA ', ' CB ', ' CG '], [' CA ', ' CB ', ' CG ', ' SD ']], 'N': [[' N ', ' CA ', ' CB ', ' CG '], [' CA ', ' CB ', ' CG ', ' CD ']], 'PHE ': [[' N ', ' CA ', ' CB ', ' CG '], [' CA ', ' CB ', ' CG ', ' CD1']], 'PRO ': [[' N ', ' CA ', ' CB ', ' CG '], [' CA ', ' CB ', ' CG ', ' CD ']], 'R': [[' N ', ' CA ', ' CB ', ' CG '], [' CA ', ' CB ', ' CG ', ' CD ']], 'S': [[' N ', ' CA ', ' CB ', ' CG '], [' CA ', ' CB ', ' CG ', ' OD1']], 'SER ': [[' N ', ' CA ', ' CB ', ' OG ']], 'THR ': [[' N ', ' CA ', ' CB ', ' OG1']], 'TRP ': [[' N ', ' CA ', ' CB ', ' CG '], [' CA ', ' CB ', ' CG ', ' CD1']], 'TYR ': [[' N ', ' CA ', ' CB ', ' CG '], [' CA ', ' CB ', ' CG ', ' CD1']], 'VAL ': [[' N ', ' CA ', ' CB ', ' CG1']], 'Y': [[' N ', ' CA ', ' CB ', ' CG '], [' CA ', ' CB ', ' CG ', ' CD ']]}¶
Dictionary containing atom names for amino acid sidechains, keys are residue names and values are lists of lists of atom names, one list for each sidechain. NOTE: only Chi1 and Chi2 atoms are included for each residue. Deprecated; use mmrotamer library function instead.
- schrodinger.protein.analysis_params.backbone_dihedrals = {' ': {'-10.0,-70.0': 1.7e-05, '-10.0,100.0': 1.7e-05, '-10.0,110.0': 1.7e-05, '-100.0,-10.0': 0.00367, '-100.0,-100.0': 0.000121, '-100.0,-110.0': 1.7e-05, '-100.0,-120.0': 1.7e-05, '-100.0,-130.0': 1.7e-05, '-100.0,-140.0': 5.2e-05, '-100.0,-150.0': 5.2e-05, '-100.0,-160.0': 8.7e-05, '-100.0,-170.0': 0.000104, '-100.0,-20.0': 0.002822, '-100.0,-30.0': 0.002112, '-100.0,-40.0': 0.001558, '-100.0,-50.0': 0.000589, '-100.0,-60.0': 0.000173, '-100.0,-70.0': 0.000121, '-100.0,-80.0': 6.9e-05, '-100.0,-90.0': 3.5e-05, '-100.0,0.0': 0.005833, '-100.0,10.0': 0.005193, '-100.0,100.0': 0.001402, '-100.0,110.0': 0.003133, '-100.0,120.0': 0.006024, '-100.0,130.0': 0.007322, '-100.0,140.0': 0.005539, '-100.0,150.0': 0.0036, '-100.0,160.0': 0.002146, '-100.0,170.0': 0.001091, '-100.0,180.0': 0.000346, '-100.0,20.0': 0.001679, '-100.0,30.0': 0.000675, '-100.0,40.0': 0.000156, '-100.0,50.0': 0.000121, '-100.0,60.0': 8.7e-05, '-100.0,70.0': 0.000312, '-100.0,80.0': 0.000225, '-100.0,90.0': 0.000537, '-110.0,-10.0': 0.00225, '-110.0,-100.0': 3.5e-05, '-110.0,-110.0': 3.5e-05, '-110.0,-130.0': 3.5e-05, '-110.0,-140.0': 5.2e-05, '-110.0,-150.0': 1.7e-05, '-110.0,-160.0': 6.9e-05, '-110.0,-170.0': 0.000138, '-110.0,-20.0': 0.001973, '-110.0,-30.0': 0.001385, '-110.0,-40.0': 0.001073, '-110.0,-50.0': 0.000537, '-110.0,-60.0': 0.000173, '-110.0,-70.0': 0.000104, '-110.0,-80.0': 6.9e-05, '-110.0,-90.0': 3.5e-05, '-110.0,0.0': 0.003652, '-110.0,10.0': 0.003704, '-110.0,100.0': 0.001212, '-110.0,110.0': 0.003081, '-110.0,120.0': 0.005228, '-110.0,130.0': 0.009105, '-110.0,140.0': 0.006768, '-110.0,150.0': 0.004656, '-110.0,160.0': 0.002804, '-110.0,170.0': 0.001073, '-110.0,180.0': 0.00026, '-110.0,20.0': 0.002925, '-110.0,30.0': 0.001021, '-110.0,40.0': 0.000208, '-110.0,50.0': 0.000121, '-110.0,60.0': 8.7e-05, '-110.0,70.0': 0.00019, '-110.0,80.0': 0.00019, '-110.0,90.0': 0.000398, '-120.0,-10.0': 0.001714, '-120.0,-100.0': 5.2e-05, '-120.0,-110.0': 0.000138, '-120.0,-120.0': 3.5e-05, '-120.0,-130.0': 8.7e-05, '-120.0,-140.0': 6.9e-05, '-120.0,-150.0': 5.2e-05, '-120.0,-160.0': 3.5e-05, '-120.0,-170.0': 0.000156, '-120.0,-20.0': 0.001367, '-120.0,-30.0': 0.00116, '-120.0,-40.0': 0.000727, '-120.0,-50.0': 0.000294, '-120.0,-60.0': 0.000277, '-120.0,-70.0': 3.5e-05, '-120.0,-80.0': 3.5e-05, '-120.0,-90.0': 3.5e-05, '-120.0,0.0': 0.001593, '-120.0,10.0': 0.002268, '-120.0,100.0': 0.001367, '-120.0,110.0': 0.002579, '-120.0,120.0': 0.005816, '-120.0,130.0': 0.008551, '-120.0,140.0': 0.009174, '-120.0,150.0': 0.00798, '-120.0,160.0': 0.004206, '-120.0,170.0': 0.001316, '-120.0,180.0': 0.000364, '-120.0,20.0': 0.002216, '-120.0,30.0': 0.001229, '-120.0,40.0': 0.000398, '-120.0,50.0': 0.000242, '-120.0,60.0': 0.000173, '-120.0,70.0': 0.000675, '-120.0,80.0': 0.000658, '-120.0,90.0': 0.000848, '-130.0,-10.0': 0.000692, '-130.0,-100.0': 1.7e-05, '-130.0,-110.0': 6.9e-05, '-130.0,-120.0': 3.5e-05, '-130.0,-130.0': 1.7e-05, '-130.0,-140.0': 3.5e-05, '-130.0,-150.0': 1.7e-05, '-130.0,-160.0': 0.000138, '-130.0,-170.0': 0.000173, '-130.0,-20.0': 0.000623, '-130.0,-30.0': 0.000398, '-130.0,-40.0': 0.000381, '-130.0,-50.0': 0.000242, '-130.0,-60.0': 0.000225, '-130.0,-70.0': 3.5e-05, '-130.0,-90.0': 3.5e-05, '-130.0,0.0': 0.000935, '-130.0,10.0': 0.001039, '-130.0,100.0': 0.001056, '-130.0,110.0': 0.002008, '-130.0,120.0': 0.004933, '-130.0,130.0': 0.008655, '-130.0,140.0': 0.011096, '-130.0,150.0': 0.01113, '-130.0,160.0': 0.007218, '-130.0,170.0': 0.002458, '-130.0,180.0': 0.000675, '-130.0,20.0': 0.000935, '-130.0,30.0': 0.000917, '-130.0,40.0': 0.000744, '-130.0,50.0': 0.000571, '-130.0,60.0': 0.000796, '-130.0,70.0': 0.001523, '-130.0,80.0': 0.001108, '-130.0,90.0': 0.000796, '-140.0,-10.0': 0.000156, '-140.0,-110.0': 1.7e-05, '-140.0,-120.0': 1.7e-05, '-140.0,-150.0': 1.7e-05, '-140.0,-160.0': 3.5e-05, '-140.0,-170.0': 8.7e-05, '-140.0,-20.0': 8.7e-05, '-140.0,-30.0': 8.7e-05, '-140.0,-40.0': 0.000104, '-140.0,-50.0': 0.000156, '-140.0,-60.0': 0.000104, '-140.0,-70.0': 3.5e-05, '-140.0,-90.0': 1.7e-05, '-140.0,0.0': 0.000173, '-140.0,10.0': 0.000381, '-140.0,100.0': 0.000519, '-140.0,110.0': 0.000883, '-140.0,120.0': 0.002718, '-140.0,130.0': 0.005591, '-140.0,140.0': 0.009036, '-140.0,150.0': 0.010317, '-140.0,160.0': 0.008482, '-140.0,170.0': 0.002614, '-140.0,180.0': 0.000467, '-140.0,20.0': 0.000329, '-140.0,30.0': 0.000467, '-140.0,40.0': 0.000225, '-140.0,50.0': 0.000346, '-140.0,60.0': 0.000606, '-140.0,70.0': 0.000796, '-140.0,80.0': 0.000415, '-140.0,90.0': 0.000398, '-150.0,-10.0': 1.7e-05, '-150.0,-160.0': 3.5e-05, '-150.0,-170.0': 0.000138, '-150.0,-30.0': 3.5e-05, '-150.0,-40.0': 1.7e-05, '-150.0,-50.0': 1.7e-05, '-150.0,-60.0': 3.5e-05, '-150.0,0.0': 1.7e-05, '-150.0,10.0': 8.7e-05, '-150.0,100.0': 0.00026, '-150.0,110.0': 0.000502, '-150.0,120.0': 0.001194, '-150.0,130.0': 0.002441, '-150.0,140.0': 0.004535, '-150.0,150.0': 0.005539, '-150.0,160.0': 0.006266, '-150.0,170.0': 0.00277, '-150.0,180.0': 0.000589, '-150.0,20.0': 6.9e-05, '-150.0,30.0': 6.9e-05, '-150.0,40.0': 3.5e-05, '-150.0,50.0': 3.5e-05, '-150.0,60.0': 0.000208, '-150.0,70.0': 0.00026, '-150.0,80.0': 0.000156, '-150.0,90.0': 0.000121, '-160.0,-10.0': 1.7e-05, '-160.0,-100.0': 1.7e-05, '-160.0,-140.0': 1.7e-05, '-160.0,-160.0': 1.7e-05, '-160.0,-170.0': 6.9e-05, '-160.0,-40.0': 1.7e-05, '-160.0,0.0': 1.7e-05, '-160.0,10.0': 3.5e-05, '-160.0,100.0': 5.2e-05, '-160.0,110.0': 0.000156, '-160.0,120.0': 0.000364, '-160.0,130.0': 0.000762, '-160.0,140.0': 0.002337, '-160.0,150.0': 0.002475, '-160.0,160.0': 0.004881, '-160.0,170.0': 0.002943, '-160.0,180.0': 0.000606, '-160.0,30.0': 1.7e-05, '-160.0,40.0': 5.2e-05, '-160.0,50.0': 3.5e-05, '-160.0,60.0': 3.5e-05, '-160.0,70.0': 6.9e-05, '-160.0,80.0': 0.000121, '-160.0,90.0': 5.2e-05, '-170.0,-150.0': 1.7e-05, '-170.0,-170.0': 0.000138, '-170.0,-30.0': 1.7e-05, '-170.0,10.0': 1.7e-05, '-170.0,100.0': 1.7e-05, '-170.0,110.0': 3.5e-05, '-170.0,120.0': 0.000104, '-170.0,130.0': 0.000156, '-170.0,140.0': 0.000346, '-170.0,150.0': 0.000866, '-170.0,160.0': 0.001714, '-170.0,170.0': 0.001402, '-170.0,180.0': 0.000138, '-170.0,80.0': 1.7e-05, '-170.0,90.0': 1.7e-05, '-20.0,110.0': 3.5e-05, '-20.0,130.0': 1.7e-05, '-30.0,-30.0': 1.7e-05, '-30.0,-40.0': 1.7e-05, '-30.0,-50.0': 1.7e-05, '-30.0,-60.0': 3.5e-05, '-30.0,-70.0': 1.7e-05, '-30.0,110.0': 1.7e-05, '-30.0,120.0': 5.2e-05, '-30.0,140.0': 1.7e-05, '-40.0,-30.0': 1.7e-05, '-40.0,-40.0': 0.000364, '-40.0,-50.0': 0.000848, '-40.0,-60.0': 0.000208, '-40.0,-70.0': 1.7e-05, '-40.0,-80.0': 3.5e-05, '-40.0,100.0': 1.7e-05, '-40.0,110.0': 3.5e-05, '-40.0,120.0': 6.9e-05, '-40.0,130.0': 0.000485, '-40.0,140.0': 0.000104, '-40.0,90.0': 1.7e-05, '-50.0,-20.0': 0.000104, '-50.0,-30.0': 0.002648, '-50.0,-40.0': 0.012307, '-50.0,-50.0': 0.012688, '-50.0,-60.0': 0.000606, '-50.0,100.0': 1.7e-05, '-50.0,110.0': 3.5e-05, '-50.0,120.0': 0.000779, '-50.0,130.0': 0.00315, '-50.0,140.0': 0.002233, '-50.0,150.0': 0.000692, '-50.0,160.0': 0.000173, '-50.0,170.0': 1.7e-05, '-50.0,90.0': 1.7e-05, '-60.0,-10.0': 0.001142, '-60.0,-20.0': 0.012255, '-60.0,-30.0': 0.034395, '-60.0,-40.0': 0.144729, '-60.0,-50.0': 0.063407, '-60.0,-60.0': 0.0009, '-60.0,-70.0': 5.2e-05, '-60.0,0.0': 6.9e-05, '-60.0,10.0': 1.7e-05, '-60.0,100.0': 1.7e-05, '-60.0,110.0': 8.7e-05, '-60.0,120.0': 0.001818, '-60.0,130.0': 0.008568, '-60.0,140.0': 0.01068, '-60.0,150.0': 0.006041, '-60.0,160.0': 0.001523, '-60.0,170.0': 0.000121, '-60.0,180.0': 1.7e-05, '-70.0,-10.0': 0.009642, '-70.0,-170.0': 1.7e-05, '-70.0,-20.0': 0.018279, '-70.0,-30.0': 0.03121, '-70.0,-40.0': 0.070833, '-70.0,-50.0': 0.013086, '-70.0,-60.0': 0.000606, '-70.0,-70.0': 6.9e-05, '-70.0,0.0': 0.000969, '-70.0,10.0': 6.9e-05, '-70.0,100.0': 0.000121, '-70.0,110.0': 0.000554, '-70.0,120.0': 0.002545, '-70.0,130.0': 0.008136, '-70.0,140.0': 0.010819, '-70.0,150.0': 0.008863, '-70.0,160.0': 0.004985, '-70.0,170.0': 0.001073, '-70.0,180.0': 0.000173, '-70.0,20.0': 1.7e-05, '-70.0,30.0': 1.7e-05, '-70.0,40.0': 1.7e-05, '-70.0,70.0': 1.7e-05, '-70.0,80.0': 3.5e-05, '-70.0,90.0': 3.5e-05, '-80.0,-10.0': 0.009469, '-80.0,-150.0': 1.7e-05, '-80.0,-160.0': 6.9e-05, '-80.0,-170.0': 3.5e-05, '-80.0,-20.0': 0.007478, '-80.0,-30.0': 0.007114, '-80.0,-40.0': 0.007097, '-80.0,-50.0': 0.001852, '-80.0,-60.0': 0.00064, '-80.0,-70.0': 6.9e-05, '-80.0,-80.0': 1.7e-05, '-80.0,0.0': 0.004812, '-80.0,10.0': 0.000727, '-80.0,100.0': 0.000779, '-80.0,110.0': 0.002146, '-80.0,120.0': 0.004293, '-80.0,130.0': 0.008343, '-80.0,140.0': 0.007893, '-80.0,150.0': 0.005937, '-80.0,160.0': 0.003895, '-80.0,170.0': 0.001835, '-80.0,180.0': 0.000277, '-80.0,40.0': 3.5e-05, '-80.0,50.0': 5.2e-05, '-80.0,60.0': 0.00026, '-80.0,70.0': 0.00071, '-80.0,80.0': 0.000744, '-80.0,90.0': 0.000606, '-90.0,-10.0': 0.006907, '-90.0,-100.0': 1.7e-05, '-90.0,-130.0': 1.7e-05, '-90.0,-140.0': 1.7e-05, '-90.0,-150.0': 1.7e-05, '-90.0,-160.0': 1.7e-05, '-90.0,-170.0': 6.9e-05, '-90.0,-20.0': 0.004379, '-90.0,-30.0': 0.003272, '-90.0,-40.0': 0.00206, '-90.0,-50.0': 0.000658, '-90.0,-60.0': 0.00045, '-90.0,-70.0': 6.9e-05, '-90.0,-80.0': 6.9e-05, '-90.0,0.0': 0.007755, '-90.0,10.0': 0.003999, '-90.0,100.0': 0.000935, '-90.0,110.0': 0.003168, '-90.0,120.0': 0.005574, '-90.0,130.0': 0.006578, '-90.0,140.0': 0.005712, '-90.0,150.0': 0.004102, '-90.0,160.0': 0.002718, '-90.0,170.0': 0.001316, '-90.0,180.0': 0.000433, '-90.0,20.0': 0.000415, '-90.0,30.0': 0.000121, '-90.0,40.0': 8.7e-05, '-90.0,50.0': 0.000156, '-90.0,60.0': 0.000883, '-90.0,70.0': 0.001125, '-90.0,80.0': 0.000727, '-90.0,90.0': 0.000762, '10.0,-50.0': 1.7e-05, '100.0,-50.0': 1.7e-05, '100.0,120.0': 1.7e-05, '120.0,-100.0': 1.7e-05, '140.0,130.0': 1.7e-05, '140.0,140.0': 1.7e-05, '140.0,150.0': 1.7e-05, '150.0,180.0': 1.7e-05, '160.0,150.0': 1.7e-05, '170.0,110.0': 1.7e-05, '170.0,160.0': 1.7e-05, '170.0,20.0': 1.7e-05, '170.0,30.0': 1.7e-05, '180.0,-170.0': 1.7e-05, 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0.001017, '-50.0,130.0': 0.005854, '-50.0,140.0': 0.003081, '-50.0,150.0': 0.000416, '-50.0,160.0': 3.1e-05, '-50.0,60.0': 1.5e-05, '-60.0,-10.0': 0.001279, '-60.0,-100.0': 1.5e-05, '-60.0,-130.0': 1.5e-05, '-60.0,-20.0': 0.015697, '-60.0,-30.0': 0.038604, '-60.0,-40.0': 0.142553, '-60.0,-50.0': 0.060586, '-60.0,-60.0': 0.001017, '-60.0,-70.0': 3.1e-05, '-60.0,-80.0': 1.5e-05, '-60.0,-90.0': 1.5e-05, '-60.0,110.0': 0.000108, '-60.0,120.0': 0.002696, '-60.0,130.0': 0.009736, '-60.0,140.0': 0.010352, '-60.0,150.0': 0.005222, '-60.0,160.0': 0.001756, '-60.0,170.0': 0.000216, '-60.0,20.0': 1.5e-05, '-60.0,30.0': 1.5e-05, '-60.0,70.0': 1.5e-05, '-60.0,80.0': 1.5e-05, '-70.0,-10.0': 0.008827, '-70.0,-140.0': 4.6e-05, '-70.0,-160.0': 1.5e-05, '-70.0,-170.0': 1.5e-05, '-70.0,-20.0': 0.018886, '-70.0,-30.0': 0.028945, '-70.0,-40.0': 0.068073, '-70.0,-50.0': 0.013494, '-70.0,-60.0': 0.000493, '-70.0,-70.0': 4.6e-05, '-70.0,-80.0': 1.5e-05, '-70.0,-90.0': 3.1e-05, '-70.0,0.0': 0.000678, '-70.0,10.0': 7.7e-05, '-70.0,100.0': 0.000185, '-70.0,110.0': 0.000416, '-70.0,120.0': 0.002911, '-70.0,130.0': 0.009628, '-70.0,140.0': 0.010906, '-70.0,150.0': 0.008134, '-70.0,160.0': 0.004359, '-70.0,170.0': 0.001448, '-70.0,180.0': 0.000123, '-70.0,20.0': 3.1e-05, '-70.0,40.0': 1.5e-05, '-70.0,60.0': 1.5e-05, '-70.0,70.0': 1.5e-05, '-70.0,80.0': 7.7e-05, '-70.0,90.0': 0.000108, '-80.0,-10.0': 0.010306, '-80.0,-120.0': 1.5e-05, '-80.0,-160.0': 1.5e-05, '-80.0,-170.0': 4.6e-05, '-80.0,-20.0': 0.009535, '-80.0,-30.0': 0.008149, '-80.0,-40.0': 0.007671, '-80.0,-50.0': 0.002727, '-80.0,-60.0': 0.000447, '-80.0,-70.0': 7.7e-05, '-80.0,-80.0': 4.6e-05, '-80.0,-90.0': 3.1e-05, '-80.0,0.0': 0.004529, '-80.0,10.0': 0.000616, '-80.0,100.0': 0.000878, '-80.0,110.0': 0.002264, '-80.0,120.0': 0.004729, '-80.0,130.0': 0.008565, '-80.0,140.0': 0.008457, '-80.0,150.0': 0.006454, '-80.0,160.0': 0.004021, '-80.0,170.0': 0.001725, '-80.0,180.0': 0.000416, '-80.0,20.0': 0.000108, '-80.0,30.0': 1.5e-05, '-80.0,40.0': 3.1e-05, '-80.0,50.0': 0.000108, '-80.0,60.0': 0.000293, '-80.0,70.0': 0.00057, '-80.0,80.0': 0.000693, '-80.0,90.0': 0.000401, '-90.0,-10.0': 0.009551, '-90.0,-100.0': 1.5e-05, '-90.0,-110.0': 1.5e-05, '-90.0,-140.0': 3.1e-05, '-90.0,-150.0': 1.5e-05, '-90.0,-160.0': 4.6e-05, '-90.0,-170.0': 6.2e-05, '-90.0,-20.0': 0.004791, '-90.0,-30.0': 0.004683, '-90.0,-40.0': 0.003158, '-90.0,-50.0': 0.001664, '-90.0,-60.0': 0.000416, '-90.0,-70.0': 0.000108, '-90.0,-80.0': 3.1e-05, '-90.0,-90.0': 1.5e-05, '-90.0,0.0': 0.009104, '-90.0,10.0': 0.003312, '-90.0,100.0': 0.001202, '-90.0,110.0': 0.00268, '-90.0,120.0': 0.005392, '-90.0,130.0': 0.006901, '-90.0,140.0': 0.006393, '-90.0,150.0': 0.004498, '-90.0,160.0': 0.002911, '-90.0,170.0': 0.001479, '-90.0,180.0': 0.000385, '-90.0,20.0': 0.00037, '-90.0,30.0': 0.000139, '-90.0,40.0': 0.000169, '-90.0,50.0': 0.000293, '-90.0,60.0': 0.000447, '-90.0,70.0': 0.000955, '-90.0,80.0': 0.000693, '-90.0,90.0': 0.00094, '0.0,-90.0': 1.5e-05, '0.0,120.0': 1.5e-05, '10.0,-10.0': 1.5e-05, '10.0,80.0': 1.5e-05, '100.0,-40.0': 1.5e-05, '100.0,-90.0': 1.5e-05, '100.0,40.0': 1.5e-05, '120.0,-50.0': 1.5e-05, '130.0,10.0': 1.5e-05, '130.0,70.0': 1.5e-05, '150.0,120.0': 1.5e-05, '160.0,-30.0': 1.5e-05, '160.0,-40.0': 1.5e-05, '160.0,-50.0': 1.5e-05, '170.0,10.0': 1.5e-05, '170.0,120.0': 1.5e-05, '170.0,170.0': 1.5e-05, '180.0,-50.0': 1.5e-05, '180.0,140.0': 3.1e-05, '180.0,150.0': 6.2e-05, '180.0,160.0': 4.6e-05, '180.0,170.0': 0.000154, '20.0,10.0': 1.5e-05, '30.0,-120.0': 3.1e-05, '30.0,110.0': 1.5e-05, '30.0,50.0': 1.5e-05, '30.0,60.0': 3.1e-05, '30.0,70.0': 1.5e-05, '40.0,-100.0': 7.7e-05, '40.0,-120.0': 3.1e-05, '40.0,-140.0': 6.2e-05, '40.0,-160.0': 1.5e-05, '40.0,40.0': 0.000123, '40.0,50.0': 0.000524, '40.0,60.0': 0.000478, '40.0,70.0': 7.7e-05, '50.0,-100.0': 4.6e-05, '50.0,-110.0': 0.000108, '50.0,-120.0': 0.000308, '50.0,-130.0': 0.000462, '50.0,-140.0': 0.000154, '50.0,-150.0': 0.000154, '50.0,-90.0': 1.5e-05, '50.0,10.0': 1.5e-05, '50.0,20.0': 4.6e-05, '50.0,30.0': 0.00077, '50.0,40.0': 0.003851, '50.0,50.0': 0.004267, '50.0,60.0': 0.001417, '50.0,70.0': 0.000185, '50.0,80.0': 3.1e-05, '60.0,-10.0': 1.5e-05, '60.0,-100.0': 1.5e-05, '60.0,-110.0': 6.2e-05, '60.0,-120.0': 0.0002, '60.0,-130.0': 0.000231, '60.0,-140.0': 7.7e-05, '60.0,-150.0': 6.2e-05, '60.0,-160.0': 9.2e-05, '60.0,-170.0': 3.1e-05, '60.0,-20.0': 1.5e-05, '60.0,0.0': 1.5e-05, '60.0,10.0': 0.000185, '60.0,150.0': 1.5e-05, '60.0,170.0': 1.5e-05, '60.0,180.0': 1.5e-05, '60.0,20.0': 0.001772, '60.0,30.0': 0.004175, '60.0,40.0': 0.004883, '60.0,50.0': 0.002095, '60.0,60.0': 0.000431, '60.0,70.0': 0.000123, '60.0,80.0': 1.5e-05, '70.0,-10.0': 7.7e-05, '70.0,-120.0': 1.5e-05, '70.0,-130.0': 3.1e-05, '70.0,-140.0': 1.5e-05, '70.0,-170.0': 1.5e-05, '70.0,-20.0': 4.6e-05, '70.0,-30.0': 6.2e-05, '70.0,-40.0': 4.6e-05, '70.0,-50.0': 0.000108, '70.0,-60.0': 3.1e-05, '70.0,-70.0': 6.2e-05, '70.0,-80.0': 3.1e-05, '70.0,0.0': 0.000493, '70.0,10.0': 0.00134, '70.0,130.0': 1.5e-05, '70.0,150.0': 1.5e-05, '70.0,160.0': 9.2e-05, '70.0,170.0': 3.1e-05, '70.0,180.0': 1.5e-05, '70.0,20.0': 0.001633, '70.0,30.0': 0.001232, '70.0,40.0': 0.00037, '70.0,50.0': 9.2e-05, '70.0,60.0': 1.5e-05, '70.0,70.0': 1.5e-05, '70.0,80.0': 3.1e-05, '80.0,-10.0': 0.000262, '80.0,-160.0': 1.5e-05, '80.0,-20.0': 7.7e-05, '80.0,-30.0': 7.7e-05, '80.0,-40.0': 1.5e-05, '80.0,-50.0': 7.7e-05, '80.0,-60.0': 3.1e-05, '80.0,0.0': 0.000354, '80.0,10.0': 0.000339, '80.0,100.0': 1.5e-05, '80.0,110.0': 1.5e-05, '80.0,120.0': 1.5e-05, '80.0,130.0': 3.1e-05, '80.0,140.0': 3.1e-05, '80.0,160.0': 3.1e-05, '80.0,20.0': 0.000169, '80.0,30.0': 0.000108, '80.0,40.0': 3.1e-05, '80.0,50.0': 1.5e-05, '90.0,-10.0': 4.6e-05, '90.0,-130.0': 1.5e-05, '90.0,-20.0': 1.5e-05, '90.0,-30.0': 1.5e-05, '90.0,-40.0': 1.5e-05, '90.0,0.0': 4.6e-05, '90.0,150.0': 1.5e-05}}¶
Dictionary containing G-Factors for backbone_dihedral values, keys are residue names and values are dictionaries B; dictionary B keys are phi/psi dihedral values rounded to nearest 10 as strings (“60.0,30.0”), values are X, where G-factor = log(X).
- schrodinger.protein.analysis_params.sidechain_dihedrals = {' ': {'-100.0,-150.0': 0.000156, '-100.0,-160.0': 0.000226, '-100.0,-170.0': 0.000469, '-100.0,-60.0': 0.000104, '-100.0,100.0': 0.000104, '-100.0,130.0': 0.000104, '-100.0,140.0': 0.000104, '-100.0,160.0': 0.000104, '-100.0,170.0': 0.0004, '-100.0,180.0': 0.000625, '-100.0,50.0': 0.000104, '-100.0,60.0': 0.000313, '-100.0,70.0': 0.00033, '-100.0,80.0': 0.000122, '-110.0,-150.0': 0.000156, '-110.0,-160.0': 0.000243, '-110.0,-170.0': 0.000174, '-110.0,170.0': 0.000174, '-110.0,180.0': 0.000208, '-110.0,60.0': 0.000122, '-120.0,-170.0': 0.000104, '-120.0,180.0': 0.000122, '-130.0,160.0': 0.000122, '-130.0,170.0': 0.000191, '-130.0,180.0': 0.000156, '-140.0,-130.0': 0.000122, '-140.0,-140.0': 0.000104, '-140.0,-160.0': 0.000122, '-140.0,-170.0': 0.000313, '-140.0,-60.0': 0.000104, '-140.0,160.0': 0.00033, '-140.0,170.0': 0.000226, '-140.0,180.0': 0.000347, '-150.0,-150.0': 0.000104, '-150.0,-160.0': 0.00033, '-150.0,-170.0': 0.00073, '-150.0,-60.0': 0.000156, '-150.0,-70.0': 0.000104, '-150.0,130.0': 0.000122, '-150.0,150.0': 0.000295, '-150.0,160.0': 0.000695, '-150.0,170.0': 0.001181, '-150.0,180.0': 0.001268, '-150.0,60.0': 0.000243, '-150.0,70.0': 0.00033, '-150.0,80.0': 0.000208, '-150.0,90.0': 0.000156, '-160.0,-100.0': 0.000122, '-160.0,-120.0': 0.000104, '-160.0,-130.0': 0.000156, '-160.0,-140.0': 0.000261, '-160.0,-150.0': 0.000295, '-160.0,-160.0': 0.001286, '-160.0,-170.0': 0.003752, '-160.0,-60.0': 0.000174, '-160.0,-70.0': 0.000208, '-160.0,-80.0': 0.000261, '-160.0,-90.0': 0.000139, '-160.0,100.0': 0.000122, '-160.0,130.0': 0.000191, '-160.0,140.0': 0.000347, '-160.0,150.0': 0.000782, '-160.0,160.0': 0.002258, '-160.0,170.0': 0.00502, '-160.0,180.0': 0.005959, '-160.0,50.0': 0.000174, '-160.0,60.0': 0.000504, '-160.0,70.0': 0.000851, '-160.0,80.0': 0.000695, '-160.0,90.0': 0.000295, '-170.0,-100.0': 0.000643, '-170.0,-110.0': 0.000243, '-170.0,-120.0': 0.000208, '-170.0,-130.0': 0.000208, '-170.0,-140.0': 0.000521, '-170.0,-150.0': 0.001338, '-170.0,-160.0': 0.004743, '-170.0,-170.0': 0.016034, '-170.0,-70.0': 0.000208, '-170.0,-80.0': 0.000886, '-170.0,-90.0': 0.001147, '-170.0,100.0': 0.000243, '-170.0,110.0': 0.000156, '-170.0,130.0': 0.000191, '-170.0,140.0': 0.000521, '-170.0,150.0': 0.002171, '-170.0,160.0': 0.007192, '-170.0,170.0': 0.020343, '-170.0,180.0': 0.02776, '-170.0,40.0': 0.000122, '-170.0,50.0': 0.001147, '-170.0,60.0': 0.003092, '-170.0,70.0': 0.003231, '-170.0,80.0': 0.001789, '-170.0,90.0': 0.000695, '-30.0,-170.0': 0.000104, '-30.0,180.0': 0.000139, '-40.0,-100.0': 0.000139, '-40.0,-110.0': 0.000122, '-40.0,-140.0': 0.000156, '-40.0,-150.0': 0.000156, '-40.0,-160.0': 0.000608, '-40.0,-170.0': 0.000695, '-40.0,-50.0': 0.000469, '-40.0,-60.0': 0.000695, '-40.0,-70.0': 0.000643, '-40.0,-80.0': 0.000278, '-40.0,-90.0': 0.000261, '-40.0,160.0': 0.000226, '-40.0,170.0': 0.000434, '-40.0,180.0': 0.000712, '-50.0,-100.0': 0.000591, '-50.0,-110.0': 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'-50.0,-100.0': 0.000501, '-50.0,-110.0': 0.000282, '-50.0,-120.0': 0.000298, '-50.0,-130.0': 0.000266, '-50.0,-140.0': 0.000532, '-50.0,-150.0': 0.000986, '-50.0,-160.0': 0.002098, '-50.0,-170.0': 0.005136, '-50.0,-40.0': 0.000501, '-50.0,-50.0': 0.00393, '-50.0,-60.0': 0.011149, '-50.0,-70.0': 0.006639, '-50.0,-80.0': 0.00213, '-50.0,-90.0': 0.000861, '-50.0,140.0': 0.000125, '-50.0,150.0': 0.000235, '-50.0,160.0': 0.001002, '-50.0,170.0': 0.004024, '-50.0,180.0': 0.007547, '-60.0,-100.0': 0.001112, '-60.0,-110.0': 0.000595, '-60.0,-120.0': 0.000438, '-60.0,-130.0': 0.000407, '-60.0,-140.0': 0.001096, '-60.0,-150.0': 0.002959, '-60.0,-160.0': 0.008502, '-60.0,-170.0': 0.032726, '-60.0,-30.0': 0.00036, '-60.0,-40.0': 0.001503, '-60.0,-50.0': 0.008252, '-60.0,-60.0': 0.024834, '-60.0,-70.0': 0.020732, '-60.0,-80.0': 0.006498, '-60.0,-90.0': 0.001957, '-60.0,100.0': 0.000266, '-60.0,110.0': 0.000204, '-60.0,120.0': 0.00011, '-60.0,140.0': 0.000454, '-60.0,150.0': 0.001174, '-60.0,160.0': 0.005386, '-60.0,170.0': 0.026259, '-60.0,180.0': 0.061975, '-60.0,60.0': 0.000125, '-60.0,90.0': 0.000344, '-70.0,-100.0': 0.000517, '-70.0,-110.0': 0.000423, '-70.0,-120.0': 0.000266, '-70.0,-130.0': 0.000344, '-70.0,-140.0': 0.001002, '-70.0,-150.0': 0.002474, '-70.0,-160.0': 0.011368, '-70.0,-170.0': 0.045205, '-70.0,-20.0': 0.00011, '-70.0,-30.0': 0.000329, '-70.0,-40.0': 0.000861, '-70.0,-50.0': 0.003273, '-70.0,-60.0': 0.010115, '-70.0,-70.0': 0.013403, '-70.0,-80.0': 0.006295, '-70.0,-90.0': 0.00166, '-70.0,100.0': 0.000188, '-70.0,110.0': 0.000235, '-70.0,120.0': 0.000141, '-70.0,130.0': 0.000204, '-70.0,140.0': 0.000532, '-70.0,150.0': 0.001441, '-70.0,160.0': 0.008628, '-70.0,170.0': 0.04793, '-70.0,180.0': 0.092556, '-70.0,60.0': 0.000157, '-70.0,70.0': 0.00036, '-70.0,80.0': 0.000329, '-70.0,90.0': 0.000172, '-80.0,-100.0': 0.000266, '-80.0,-110.0': 0.000251, '-80.0,-130.0': 0.000172, '-80.0,-140.0': 0.000548, '-80.0,-150.0': 0.000814, '-80.0,-160.0': 0.002944, '-80.0,-170.0': 0.010929, '-80.0,-40.0': 0.000141, '-80.0,-50.0': 0.000423, '-80.0,-60.0': 0.00155, '-80.0,-70.0': 0.002349, '-80.0,-80.0': 0.001315, '-80.0,-90.0': 0.00047, '-80.0,100.0': 0.000157, '-80.0,110.0': 0.000157, '-80.0,120.0': 0.000125, '-80.0,130.0': 0.000282, '-80.0,140.0': 0.000298, '-80.0,150.0': 0.000939, '-80.0,160.0': 0.003006, '-80.0,170.0': 0.011008, '-80.0,180.0': 0.01785, '-80.0,50.0': 0.000141, '-80.0,60.0': 0.000548, '-80.0,70.0': 0.000611, '-80.0,80.0': 0.000344, '-80.0,90.0': 0.000251, '-90.0,-100.0': 0.000141, '-90.0,-140.0': 0.00011, '-90.0,-150.0': 0.000313, '-90.0,-160.0': 0.000705, '-90.0,-170.0': 0.001394, '-90.0,-60.0': 0.000251, '-90.0,-70.0': 0.000219, '-90.0,-80.0': 0.000219, '-90.0,-90.0': 0.000157, '-90.0,100.0': 0.000125, '-90.0,110.0': 0.000125, '-90.0,120.0': 0.00011, '-90.0,140.0': 0.000157, '-90.0,150.0': 0.000391, '-90.0,160.0': 0.000611, '-90.0,170.0': 0.000986, '-90.0,180.0': 0.001675, '-90.0,40.0': 0.000157, '-90.0,50.0': 0.000329, '-90.0,60.0': 0.000673, '-90.0,70.0': 0.000438, '-90.0,80.0': 0.000313, '-90.0,90.0': 0.000172, '140.0,-170.0': 0.00011, '150.0,170.0': 0.000188, '150.0,180.0': 0.000141, '160.0,-160.0': 0.000251, '160.0,-170.0': 0.000689, '160.0,160.0': 0.000298, '160.0,170.0': 0.000767, '160.0,180.0': 0.001174, '160.0,60.0': 0.000454, '160.0,70.0': 0.000485, '160.0,80.0': 0.000251, '160.0,90.0': 0.000141, '170.0,-100.0': 0.000141, '170.0,-150.0': 0.000266, '170.0,-160.0': 0.00108, '170.0,-170.0': 0.005903, '170.0,-90.0': 0.000188, '170.0,100.0': 0.000219, '170.0,110.0': 0.000141, '170.0,120.0': 0.000141, '170.0,130.0': 0.000188, '170.0,140.0': 0.000298, '170.0,150.0': 0.000548, '170.0,160.0': 0.00191, '170.0,170.0': 0.008299, '170.0,180.0': 0.013685, '170.0,50.0': 0.000376, '170.0,60.0': 0.003993, '170.0,70.0': 0.00393, '170.0,80.0': 0.001237, '170.0,90.0': 0.000564, '180.0,-100.0': 0.000313, '180.0,-110.0': 0.000172, '180.0,-130.0': 0.000266, '180.0,-140.0': 0.000344, '180.0,-150.0': 0.000908, '180.0,-160.0': 0.003742, '180.0,-170.0': 0.017663, '180.0,-80.0': 0.000344, '180.0,-90.0': 0.000908, '180.0,100.0': 0.000517, '180.0,110.0': 0.000329, '180.0,120.0': 0.000188, '180.0,130.0': 0.000313, '180.0,140.0': 0.000783, '180.0,150.0': 0.001989, '180.0,160.0': 0.009473, '180.0,170.0': 0.040038, '180.0,180.0': 0.058891, '180.0,40.0': 0.000125, '180.0,50.0': 0.002004, '180.0,60.0': 0.010334, '180.0,70.0': 0.008659, '180.0,80.0': 0.003116, '180.0,90.0': 0.00083, '40.0,-160.0': 0.00011, '40.0,-170.0': 0.000251, '40.0,170.0': 0.000219, '40.0,180.0': 0.000266, '50.0,-150.0': 0.000235, '50.0,-160.0': 0.000454, '50.0,-170.0': 0.001362, '50.0,130.0': 0.00011, '50.0,160.0': 0.000251, '50.0,170.0': 0.000814, '50.0,180.0': 0.001722, '60.0,-140.0': 0.000141, '60.0,-150.0': 0.00036, '60.0,-160.0': 0.001519, '60.0,-170.0': 0.006232, '60.0,140.0': 0.000157, '60.0,150.0': 0.000266, '60.0,160.0': 0.000626, '60.0,170.0': 0.004353, '60.0,180.0': 0.010616, '70.0,-150.0': 0.000282, '70.0,-160.0': 0.001613, '70.0,-170.0': 0.007281, '70.0,100.0': 0.000157, '70.0,150.0': 0.000298, '70.0,160.0': 0.00083, '70.0,170.0': 0.00451, '70.0,180.0': 0.013122, '70.0,90.0': 0.000188, '80.0,-160.0': 0.000517, '80.0,-170.0': 0.001581, '80.0,150.0': 0.000172, '80.0,160.0': 0.00047, '80.0,170.0': 0.001394, '80.0,180.0': 0.002223, '90.0,-160.0': 0.000125, '90.0,-170.0': 0.000188, '90.0,170.0': 0.000313, '90.0,180.0': 0.000344}}¶
Dictionary containing G-factors for sidechain dihedral values, keys are residue names and values are dictionaries B; dictionary B keys are chi1/chi2 dihedral values rounded to nearest 10 as strings (“60.0,30.0”), values are X, where G-factor = log(X).