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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
PSI PSI '"(2S,5S,8R,10S,11S,14R,17R)-8,17-dia' non-polymer 88 41 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PSI
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
PSI O4 O O -0.500 0.000 0.000 0.000
PSI C5 C C 0.000 -0.002 -0.537 -1.130
PSI O5 O O2 -0.500 1.057 -0.604 -1.792
PSI C6 C CH3 0.000 2.327 -0.042 -1.237
PSI H7 H H 0.000 2.586 -0.538 -0.331
PSI H31 H H 0.000 3.123 -0.167 -1.933
PSI H22 H H 0.000 2.214 0.998 -1.034
PSI CA5 C CH1 0.000 -1.280 -1.105 -1.692
PSI HA5 H H 0.000 -1.151 -2.180 -1.881
PSI CB4 C CH1 0.000 -1.620 -0.394 -3.004
PSI HB4 H H 0.000 -1.748 0.681 -2.816
PSI CG21 C CH3 0.000 -2.916 -0.970 -3.576
PSI HG26 H H 0.000 -3.152 -0.479 -4.484
PSI HG25 H H 0.000 -2.794 -2.007 -3.758
PSI HG24 H H 0.000 -3.704 -0.825 -2.882
PSI CG11 C CH3 0.000 -0.484 -0.604 -4.006
PSI HG16 H H 0.000 -0.717 -0.112 -4.915
PSI HG15 H H 0.000 0.415 -0.206 -3.611
PSI HG14 H H 0.000 -0.359 -1.640 -4.189
PSI N5 N NH1 0.000 -2.368 -0.904 -0.732
PSI H6 H H 0.000 -2.316 -0.153 -0.059
PSI C4 C C 0.000 -3.440 -1.721 -0.747
PSI O3 O O 0.000 -3.467 -2.673 -1.498
PSI CA4 C CH1 0.000 -4.606 -1.452 0.169
PSI HA4 H H 0.000 -4.773 -0.368 0.240
PSI CB3 C CH1 0.000 -4.302 -2.013 1.559
PSI HB H H 0.000 -3.347 -1.604 1.918
PSI CG2 C CH3 0.000 -4.209 -3.538 1.484
PSI HG23 H H 0.000 -3.384 -3.814 0.879
PSI HG22 H H 0.000 -4.078 -3.934 2.458
PSI HG21 H H 0.000 -5.099 -3.928 1.063
PSI CG1 C CH3 0.000 -5.422 -1.617 2.524
PSI HG13 H H 0.000 -5.212 -2.005 3.488
PSI HG12 H H 0.000 -5.488 -0.561 2.577
PSI HG11 H H 0.000 -6.343 -2.011 2.179
PSI N4 N NH1 0.000 -5.807 -2.097 -0.366
PSI H5 H H 0.000 -5.721 -2.899 -0.973
PSI C3 C C 0.000 -7.026 -1.619 -0.049
PSI O2 O O 0.000 -7.130 -0.655 0.680
PSI CA3 C CH2 0.000 -8.263 -2.282 -0.601
PSI HA3 H H 0.000 -8.293 -3.324 -0.274
PSI HA31 H H 0.000 -8.239 -2.245 -1.692
PSI CM C CH2 0.000 -9.505 -1.550 -0.090
PSI HM2 H H 0.000 -9.474 -0.508 -0.417
PSI HM3 H H 0.000 -9.527 -1.587 1.001
PSI C2 C CH1 0.000 -10.759 -2.223 -0.649
PSI HC H H 0.000 -10.745 -3.292 -0.395
PSI OS O OH1 0.000 -10.788 -2.072 -2.070
PSI HOS H H 0.000 -10.801 -1.132 -2.293
PSI CA2 C CH1 0.000 -12.003 -1.571 -0.042
PSI HA2 H H 0.000 -11.981 -1.687 1.051
PSI CB2 C CH2 0.000 -13.258 -2.245 -0.601
PSI HB12 H H 0.000 -13.201 -3.321 -0.426
PSI HB22 H H 0.000 -13.325 -2.054 -1.674
PSI CG C CR6 0.000 -14.476 -1.687 0.087
PSI CD2 C CR16 0.000 -14.956 -2.287 1.238
PSI HD2 H H 0.000 -14.455 -3.157 1.644
PSI CE2 C CR16 0.000 -16.073 -1.775 1.870
PSI HE2 H H 0.000 -16.448 -2.243 2.771
PSI CZ C CR16 0.000 -16.713 -0.665 1.350
PSI HZ H H 0.000 -17.587 -0.263 1.846
PSI CE1 C CR16 0.000 -16.238 -0.069 0.198
PSI HE1 H H 0.000 -16.741 0.799 -0.210
PSI CD1 C CR16 0.000 -15.119 -0.580 -0.434
PSI HD1 H H 0.000 -14.746 -0.113 -1.337
PSI N2 N NH1 0.000 -12.021 -0.147 -0.381
PSI H3 H H 0.000 -11.538 0.183 -1.204
PSI C1 C C 0.000 -12.683 0.725 0.407
PSI O1 O O 0.000 -13.263 0.329 1.396
PSI CA1 C CH1 0.000 -12.703 2.191 0.058
PSI HA1 H H 0.000 -13.161 2.326 -0.931
PSI CB1 C CH3 0.000 -11.271 2.729 0.035
PSI HB31 H H 0.000 -10.706 2.202 -0.691
PSI HB21 H H 0.000 -11.283 3.759 -0.209
PSI HB11 H H 0.000 -10.827 2.598 0.988
PSI N1 N NH1 0.000 -13.482 2.921 1.061
PSI H1 H H 0.000 -13.582 2.546 1.994
PSI C C C 0.000 -14.064 4.093 0.739
PSI O O O 0.000 -13.943 4.544 -0.379
PSI CA C CH1 0.000 -14.866 4.844 1.772
PSI HA H H 0.000 -14.359 4.783 2.745
PSI CB C CH3 0.000 -16.260 4.226 1.884
PSI HB3 H H 0.000 -16.175 3.211 2.174
PSI HB2 H H 0.000 -16.824 4.753 2.609
PSI HB1 H H 0.000 -16.750 4.284 0.946
PSI N N NH2 0.000 -14.985 6.252 1.369
PSI H2 H H 0.000 -14.623 6.988 1.965
PSI H H H 0.000 -15.429 6.498 0.492
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
PSI O4 n/a C5 START
PSI C5 O4 CA5 .
PSI O5 C5 C6 .
PSI C6 O5 H22 .
PSI H7 C6 . .
PSI H31 C6 . .
PSI H22 C6 . .
PSI CA5 C5 N5 .
PSI HA5 CA5 . .
PSI CB4 CA5 CG11 .
PSI HB4 CB4 . .
PSI CG21 CB4 HG24 .
PSI HG26 CG21 . .
PSI HG25 CG21 . .
PSI HG24 CG21 . .
PSI CG11 CB4 HG14 .
PSI HG16 CG11 . .
PSI HG15 CG11 . .
PSI HG14 CG11 . .
PSI N5 CA5 C4 .
PSI H6 N5 . .
PSI C4 N5 CA4 .
PSI O3 C4 . .
PSI CA4 C4 N4 .
PSI HA4 CA4 . .
PSI CB3 CA4 CG1 .
PSI HB CB3 . .
PSI CG2 CB3 HG21 .
PSI HG23 CG2 . .
PSI HG22 CG2 . .
PSI HG21 CG2 . .
PSI CG1 CB3 HG11 .
PSI HG13 CG1 . .
PSI HG12 CG1 . .
PSI HG11 CG1 . .
PSI N4 CA4 C3 .
PSI H5 N4 . .
PSI C3 N4 CA3 .
PSI O2 C3 . .
PSI CA3 C3 CM .
PSI HA3 CA3 . .
PSI HA31 CA3 . .
PSI CM CA3 C2 .
PSI HM2 CM . .
PSI HM3 CM . .
PSI C2 CM CA2 .
PSI HC C2 . .
PSI OS C2 HOS .
PSI HOS OS . .
PSI CA2 C2 N2 .
PSI HA2 CA2 . .
PSI CB2 CA2 CG .
PSI HB12 CB2 . .
PSI HB22 CB2 . .
PSI CG CB2 CD2 .
PSI CD2 CG CE2 .
PSI HD2 CD2 . .
PSI CE2 CD2 CZ .
PSI HE2 CE2 . .
PSI CZ CE2 CE1 .
PSI HZ CZ . .
PSI CE1 CZ CD1 .
PSI HE1 CE1 . .
PSI CD1 CE1 HD1 .
PSI HD1 CD1 . .
PSI N2 CA2 C1 .
PSI H3 N2 . .
PSI C1 N2 CA1 .
PSI O1 C1 . .
PSI CA1 C1 N1 .
PSI HA1 CA1 . .
PSI CB1 CA1 HB11 .
PSI HB31 CB1 . .
PSI HB21 CB1 . .
PSI HB11 CB1 . .
PSI N1 CA1 C .
PSI H1 N1 . .
PSI C N1 CA .
PSI O C . .
PSI CA C N .
PSI HA CA . .
PSI CB CA HB1 .
PSI HB3 CB . .
PSI HB2 CB . .
PSI HB1 CB . .
PSI N CA H .
PSI H2 N . .
PSI H N . END
PSI CG CD1 . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
PSI N CA single 1.450 0.020
PSI H N single 1.010 0.020
PSI H2 N single 1.010 0.020
PSI CA C single 1.500 0.020
PSI CB CA single 1.524 0.020
PSI HA CA single 1.099 0.020
PSI O C double 1.220 0.020
PSI HB1 CB single 1.059 0.020
PSI HB2 CB single 1.059 0.020
PSI HB3 CB single 1.059 0.020
PSI N1 CA1 single 1.450 0.020
PSI H1 N1 single 1.010 0.020
PSI CA1 C1 single 1.500 0.020
PSI CB1 CA1 single 1.524 0.020
PSI HA1 CA1 single 1.099 0.020
PSI O1 C1 double 1.220 0.020
PSI HB11 CB1 single 1.059 0.020
PSI HB21 CB1 single 1.059 0.020
PSI HB31 CB1 single 1.059 0.020
PSI N2 CA2 single 1.450 0.020
PSI H3 N2 single 1.010 0.020
PSI CA2 C2 single 1.524 0.020
PSI CB2 CA2 single 1.524 0.020
PSI HA2 CA2 single 1.099 0.020
PSI OS C2 single 1.432 0.020
PSI C2 CM single 1.524 0.020
PSI HC C2 single 1.099 0.020
PSI HOS OS single 0.967 0.020
PSI CG CB2 single 1.511 0.020
PSI HB12 CB2 single 1.092 0.020
PSI HB22 CB2 single 1.092 0.020
PSI CG CD1 double 1.390 0.020
PSI CD2 CG single 1.390 0.020
PSI CD1 CE1 single 1.390 0.020
PSI HD1 CD1 single 1.083 0.020
PSI CE2 CD2 double 1.390 0.020
PSI HD2 CD2 single 1.083 0.020
PSI CE1 CZ double 1.390 0.020
PSI HE1 CE1 single 1.083 0.020
PSI CZ CE2 single 1.390 0.020
PSI HE2 CE2 single 1.083 0.020
PSI HZ CZ single 1.083 0.020
PSI HM2 CM single 1.092 0.020
PSI HM3 CM single 1.092 0.020
PSI CA3 C3 single 1.510 0.020
PSI HA3 CA3 single 1.092 0.020
PSI O2 C3 double 1.220 0.020
PSI N4 CA4 single 1.450 0.020
PSI H5 N4 single 1.010 0.020
PSI CA4 C4 single 1.500 0.020
PSI CB3 CA4 single 1.524 0.020
PSI HA4 CA4 single 1.099 0.020
PSI O3 C4 double 1.220 0.020
PSI CG1 CB3 single 1.524 0.020
PSI CG2 CB3 single 1.524 0.020
PSI HB CB3 single 1.099 0.020
PSI HG11 CG1 single 1.059 0.020
PSI HG12 CG1 single 1.059 0.020
PSI HG13 CG1 single 1.059 0.020
PSI HG21 CG2 single 1.059 0.020
PSI HG22 CG2 single 1.059 0.020
PSI HG23 CG2 single 1.059 0.020
PSI N5 CA5 single 1.450 0.020
PSI H6 N5 single 1.010 0.020
PSI CA5 C5 single 1.500 0.020
PSI CB4 CA5 single 1.524 0.020
PSI HA5 CA5 single 1.099 0.020
PSI C5 O4 deloc 1.220 0.020
PSI CG11 CB4 single 1.524 0.020
PSI CG21 CB4 single 1.524 0.020
PSI HB4 CB4 single 1.099 0.020
PSI HG14 CG11 single 1.059 0.020
PSI HG15 CG11 single 1.059 0.020
PSI HG16 CG11 single 1.059 0.020
PSI HG24 CG21 single 1.059 0.020
PSI HG25 CG21 single 1.059 0.020
PSI C6 O5 single 1.426 0.020
PSI H22 C6 single 1.059 0.020
PSI H31 C6 single 1.059 0.020
PSI C N1 single 1.330 0.020
PSI C1 N2 single 1.330 0.020
PSI CM CA3 single 1.524 0.020
PSI C3 N4 single 1.330 0.020
PSI C4 N5 single 1.330 0.020
PSI O5 C5 deloc 1.454 0.020
PSI HA31 CA3 single 1.092 0.020
PSI HG26 CG21 single 1.059 0.020
PSI H7 C6 single 1.059 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
PSI O4 C5 O5 119.000 3.000
PSI O4 C5 CA5 120.500 3.000
PSI O5 C5 CA5 120.000 3.000
PSI C5 O5 C6 120.000 3.000
PSI O5 C6 H7 109.470 3.000
PSI O5 C6 H31 109.470 3.000
PSI O5 C6 H22 109.470 3.000
PSI H7 C6 H31 109.470 3.000
PSI H7 C6 H22 109.470 3.000
PSI H31 C6 H22 109.470 3.000
PSI C5 CA5 HA5 108.810 3.000
PSI C5 CA5 CB4 109.470 3.000
PSI C5 CA5 N5 111.600 3.000
PSI HA5 CA5 CB4 108.340 3.000
PSI HA5 CA5 N5 108.550 3.000
PSI CB4 CA5 N5 110.000 3.000
PSI CA5 CB4 HB4 108.340 3.000
PSI CA5 CB4 CG21 111.000 3.000
PSI CA5 CB4 CG11 111.000 3.000
PSI HB4 CB4 CG21 108.340 3.000
PSI HB4 CB4 CG11 108.340 3.000
PSI CG21 CB4 CG11 111.000 3.000
PSI CB4 CG21 HG26 109.470 3.000
PSI CB4 CG21 HG25 109.470 3.000
PSI CB4 CG21 HG24 109.470 3.000
PSI HG26 CG21 HG25 109.470 3.000
PSI HG26 CG21 HG24 109.470 3.000
PSI HG25 CG21 HG24 109.470 3.000
PSI CB4 CG11 HG16 109.470 3.000
PSI CB4 CG11 HG15 109.470 3.000
PSI CB4 CG11 HG14 109.470 3.000
PSI HG16 CG11 HG15 109.470 3.000
PSI HG16 CG11 HG14 109.470 3.000
PSI HG15 CG11 HG14 109.470 3.000
PSI CA5 N5 H6 118.500 3.000
PSI CA5 N5 C4 121.500 3.000
PSI H6 N5 C4 120.000 3.000
PSI N5 C4 O3 123.000 3.000
PSI N5 C4 CA4 116.500 3.000
PSI O3 C4 CA4 120.500 3.000
PSI C4 CA4 HA4 108.810 3.000
PSI C4 CA4 CB3 109.470 3.000
PSI C4 CA4 N4 111.600 3.000
PSI HA4 CA4 CB3 108.340 3.000
PSI HA4 CA4 N4 108.550 3.000
PSI CB3 CA4 N4 110.000 3.000
PSI CA4 CB3 HB 108.340 3.000
PSI CA4 CB3 CG2 111.000 3.000
PSI CA4 CB3 CG1 111.000 3.000
PSI HB CB3 CG2 108.340 3.000
PSI HB CB3 CG1 108.340 3.000
PSI CG2 CB3 CG1 111.000 3.000
PSI CB3 CG2 HG23 109.470 3.000
PSI CB3 CG2 HG22 109.470 3.000
PSI CB3 CG2 HG21 109.470 3.000
PSI HG23 CG2 HG22 109.470 3.000
PSI HG23 CG2 HG21 109.470 3.000
PSI HG22 CG2 HG21 109.470 3.000
PSI CB3 CG1 HG13 109.470 3.000
PSI CB3 CG1 HG12 109.470 3.000
PSI CB3 CG1 HG11 109.470 3.000
PSI HG13 CG1 HG12 109.470 3.000
PSI HG13 CG1 HG11 109.470 3.000
PSI HG12 CG1 HG11 109.470 3.000
PSI CA4 N4 H5 118.500 3.000
PSI CA4 N4 C3 121.500 3.000
PSI H5 N4 C3 120.000 3.000
PSI N4 C3 O2 123.000 3.000
PSI N4 C3 CA3 116.500 3.000
PSI O2 C3 CA3 120.500 3.000
PSI C3 CA3 HA3 109.470 3.000
PSI C3 CA3 HA31 109.470 3.000
PSI C3 CA3 CM 109.470 3.000
PSI HA3 CA3 HA31 107.900 3.000
PSI HA3 CA3 CM 109.470 3.000
PSI HA31 CA3 CM 109.470 3.000
PSI CA3 CM HM2 109.470 3.000
PSI CA3 CM HM3 109.470 3.000
PSI CA3 CM C2 111.000 3.000
PSI HM2 CM HM3 107.900 3.000
PSI HM2 CM C2 109.470 3.000
PSI HM3 CM C2 109.470 3.000
PSI CM C2 HC 108.340 3.000
PSI CM C2 OS 109.470 3.000
PSI CM C2 CA2 111.000 3.000
PSI HC C2 OS 109.470 3.000
PSI HC C2 CA2 108.340 3.000
PSI OS C2 CA2 109.470 3.000
PSI C2 OS HOS 109.470 3.000
PSI C2 CA2 HA2 108.340 3.000
PSI C2 CA2 CB2 111.000 3.000
PSI C2 CA2 N2 110.000 3.000
PSI HA2 CA2 CB2 108.340 3.000
PSI HA2 CA2 N2 108.550 3.000
PSI CB2 CA2 N2 110.000 3.000
PSI CA2 CB2 HB12 109.470 3.000
PSI CA2 CB2 HB22 109.470 3.000
PSI CA2 CB2 CG 109.470 3.000
PSI HB12 CB2 HB22 107.900 3.000
PSI HB12 CB2 CG 109.470 3.000
PSI HB22 CB2 CG 109.470 3.000
PSI CB2 CG CD2 120.000 3.000
PSI CB2 CG CD1 120.000 3.000
PSI CD2 CG CD1 120.000 3.000
PSI CG CD2 HD2 120.000 3.000
PSI CG CD2 CE2 120.000 3.000
PSI HD2 CD2 CE2 120.000 3.000
PSI CD2 CE2 HE2 120.000 3.000
PSI CD2 CE2 CZ 120.000 3.000
PSI HE2 CE2 CZ 120.000 3.000
PSI CE2 CZ HZ 120.000 3.000
PSI CE2 CZ CE1 120.000 3.000
PSI HZ CZ CE1 120.000 3.000
PSI CZ CE1 HE1 120.000 3.000
PSI CZ CE1 CD1 120.000 3.000
PSI HE1 CE1 CD1 120.000 3.000
PSI CE1 CD1 HD1 120.000 3.000
PSI CE1 CD1 CG 120.000 3.000
PSI HD1 CD1 CG 120.000 3.000
PSI CA2 N2 H3 118.500 3.000
PSI CA2 N2 C1 121.500 3.000
PSI H3 N2 C1 120.000 3.000
PSI N2 C1 O1 123.000 3.000
PSI N2 C1 CA1 116.500 3.000
PSI O1 C1 CA1 120.500 3.000
PSI C1 CA1 HA1 108.810 3.000
PSI C1 CA1 CB1 109.470 3.000
PSI C1 CA1 N1 111.600 3.000
PSI HA1 CA1 CB1 108.340 3.000
PSI HA1 CA1 N1 108.550 3.000
PSI CB1 CA1 N1 110.000 3.000
PSI CA1 CB1 HB31 109.470 3.000
PSI CA1 CB1 HB21 109.470 3.000
PSI CA1 CB1 HB11 109.470 3.000
PSI HB31 CB1 HB21 109.470 3.000
PSI HB31 CB1 HB11 109.470 3.000
PSI HB21 CB1 HB11 109.470 3.000
PSI CA1 N1 H1 118.500 3.000
PSI CA1 N1 C 121.500 3.000
PSI H1 N1 C 120.000 3.000
PSI N1 C O 123.000 3.000
PSI N1 C CA 116.500 3.000
PSI O C CA 120.500 3.000
PSI C CA HA 108.810 3.000
PSI C CA CB 109.470 3.000
PSI C CA N 109.470 3.000
PSI HA CA CB 108.340 3.000
PSI HA CA N 109.470 3.000
PSI CB CA N 109.470 3.000
PSI CA CB HB3 109.470 3.000
PSI CA CB HB2 109.470 3.000
PSI CA CB HB1 109.470 3.000
PSI HB3 CB HB2 109.470 3.000
PSI HB3 CB HB1 109.470 3.000
PSI HB2 CB HB1 109.470 3.000
PSI CA N H2 120.000 3.000
PSI CA N H 120.000 3.000
PSI H2 N H 120.000 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
PSI var_1 O4 C5 O5 C6 -0.009 20.000 1
PSI var_2 C5 O5 C6 H22 -59.074 20.000 1
PSI var_3 O4 C5 CA5 N5 -0.001 20.000 3
PSI var_4 C5 CA5 CB4 CG11 59.991 20.000 3
PSI var_5 CA5 CB4 CG21 HG24 59.997 20.000 3
PSI var_6 CA5 CB4 CG11 HG14 60.044 20.000 3
PSI var_7 C5 CA5 N5 C4 -154.979 20.000 3
PSI CONST_1 CA5 N5 C4 CA4 180.000 0.000 0
PSI var_8 N5 C4 CA4 N4 157.875 20.000 3
PSI var_9 C4 CA4 CB3 CG1 174.363 20.000 3
PSI var_10 CA4 CB3 CG2 HG21 -55.368 20.000 3
PSI var_11 CA4 CB3 CG1 HG11 60.005 20.000 3
PSI var_12 C4 CA4 N4 C3 -154.994 20.000 3
PSI CONST_2 CA4 N4 C3 CA3 180.000 0.000 0
PSI var_13 N4 C3 CA3 CM 179.990 20.000 3
PSI var_14 C3 CA3 CM C2 -179.965 20.000 3
PSI var_15 CA3 CM C2 CA2 174.998 20.000 3
PSI var_16 CM C2 OS HOS -60.015 20.000 1
PSI var_17 CM C2 CA2 N2 59.981 20.000 3
PSI var_18 C2 CA2 CB2 CG 175.015 20.000 3
PSI var_19 CA2 CB2 CG CD2 -90.315 20.000 2
PSI CONST_3 CB2 CG CD1 CE1 180.000 0.000 0
PSI CONST_4 CB2 CG CD2 CE2 180.000 0.000 0
PSI CONST_5 CG CD2 CE2 CZ 0.000 0.000 0
PSI CONST_6 CD2 CE2 CZ CE1 0.000 0.000 0
PSI CONST_7 CE2 CZ CE1 CD1 0.000 0.000 0
PSI CONST_8 CZ CE1 CD1 CG 0.000 0.000 0
PSI var_20 C2 CA2 N2 C1 -154.959 20.000 3
PSI CONST_9 CA2 N2 C1 CA1 180.000 0.000 0
PSI var_21 N2 C1 CA1 N1 179.984 20.000 3
PSI var_22 C1 CA1 CB1 HB11 -59.941 20.000 3
PSI var_23 C1 CA1 N1 C -155.002 20.000 3
PSI CONST_10 CA1 N1 C CA 180.000 0.000 0
PSI var_24 N1 C CA N 159.956 20.000 3
PSI var_25 C CA CB HB1 -59.974 20.000 3
PSI var_26 C CA N H 60.060 20.000 1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
PSI chir_01 CA N C CB positiv
PSI chir_02 CA1 N1 C1 CB1 positiv
PSI chir_03 CA2 N2 C2 CB2 positiv
PSI chir_04 C2 CA2 OS CM negativ
PSI chir_05 CA4 N4 C4 CB3 positiv
PSI chir_06 CB3 CA4 CG1 CG2 negativ
PSI chir_07 CA5 N5 C5 CB4 positiv
PSI chir_08 CB4 CA5 CG11 CG21 negativ
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
PSI plan-1 N 0.020
PSI plan-1 CA 0.020
PSI plan-1 H 0.020
PSI plan-1 H2 0.020
PSI plan-2 C 0.020
PSI plan-2 CA 0.020
PSI plan-2 O 0.020
PSI plan-2 N1 0.020
PSI plan-2 H1 0.020
PSI plan-3 N1 0.020
PSI plan-3 C 0.020
PSI plan-3 CA1 0.020
PSI plan-3 H1 0.020
PSI plan-4 C1 0.020
PSI plan-4 CA1 0.020
PSI plan-4 O1 0.020
PSI plan-4 N2 0.020
PSI plan-4 H3 0.020
PSI plan-5 N2 0.020
PSI plan-5 C1 0.020
PSI plan-5 CA2 0.020
PSI plan-5 H3 0.020
PSI plan-6 CG 0.020
PSI plan-6 CB2 0.020
PSI plan-6 CD1 0.020
PSI plan-6 CD2 0.020
PSI plan-6 CE1 0.020
PSI plan-6 CE2 0.020
PSI plan-6 CZ 0.020
PSI plan-6 HD1 0.020
PSI plan-6 HD2 0.020
PSI plan-6 HE1 0.020
PSI plan-6 HE2 0.020
PSI plan-6 HZ 0.020
PSI plan-7 C3 0.020
PSI plan-7 CA3 0.020
PSI plan-7 O2 0.020
PSI plan-7 N4 0.020
PSI plan-7 H5 0.020
PSI plan-8 N4 0.020
PSI plan-8 C3 0.020
PSI plan-8 CA4 0.020
PSI plan-8 H5 0.020
PSI plan-9 C4 0.020
PSI plan-9 CA4 0.020
PSI plan-9 O3 0.020
PSI plan-9 N5 0.020
PSI plan-9 H6 0.020
PSI plan-10 N5 0.020
PSI plan-10 C4 0.020
PSI plan-10 CA5 0.020
PSI plan-10 H6 0.020
PSI plan-11 C5 0.020
PSI plan-11 CA5 0.020
PSI plan-11 O4 0.020
PSI plan-11 O5 0.020
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