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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
SHP SHP '(4-HYDROXYMALTOSEPHENYL)GLYCINE ' peptide 62 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SHP
#
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
SHP N N NH2 0.000 0.000 0.000 0.000
SHP HN1 H H 0.000 0.493 0.848 0.254
SHP HN2 H H 0.000 -0.023 -0.776 0.652
SHP CA C CH1 0.000 -0.675 -0.104 -1.301
SHP HA H H 0.000 -0.186 -0.880 -1.906
SHP C1B C CR6 0.000 -2.121 -0.471 -1.087
SHP C6B C CR16 0.000 -2.942 0.357 -0.344
SHP "H6'" H H 0.000 -2.544 1.267 0.087
SHP C5B C CR16 0.000 -4.268 0.026 -0.152
SHP H5B H H 0.000 -4.913 0.681 0.422
SHP C4B C CR6 0.000 -4.775 -1.145 -0.694
SHP C3B C CR16 0.000 -3.949 -1.978 -1.435
SHP H3B H H 0.000 -4.343 -2.893 -1.861
SHP C2B C CR16 0.000 -2.624 -1.640 -1.629
SHP H2B H H 0.000 -1.979 -2.290 -2.207
SHP O4B O O2 0.000 -6.079 -1.477 -0.502
SHP C1 C CH1 0.000 -6.622 -0.508 0.397
SHP H1 H H 0.000 -5.938 -0.374 1.247
SHP O5 O O2 0.000 -6.781 0.734 -0.283
SHP C5 C CH1 0.000 -7.525 0.483 -1.474
SHP H5 H H 0.000 -7.045 -0.329 -2.039
SHP C6 C CH2 0.000 -7.557 1.749 -2.331
SHP H61 H H 0.000 -8.031 2.557 -1.769
SHP H62 H H 0.000 -8.127 1.557 -3.242
SHP O6 O OH1 0.000 -6.222 2.126 -2.674
SHP HO6 H H 0.000 -6.243 2.927 -3.215
SHP C4 C CH1 0.000 -8.956 0.076 -1.115
SHP H4 H H 0.000 -9.429 0.877 -0.530
SHP O4 O OH1 0.000 -9.704 -0.146 -2.312
SHP HO4 H H 0.000 -9.720 0.667 -2.836
SHP C3 C CH1 0.000 -8.917 -1.210 -0.285
SHP H3 H H 0.000 -8.541 -2.037 -0.904
SHP O3 O OH1 0.000 -10.231 -1.520 0.182
SHP HO3 H H 0.000 -10.820 -1.643 -0.574
SHP C2 C CH1 0.000 -7.980 -0.995 0.908
SHP HC2 H H 0.000 -7.851 -1.943 1.449
SHP O1 O O2 0.000 -8.541 -0.017 1.785
SHP "C1'" C CH1 0.000 -9.161 -0.729 2.857
SHP "H1'" H H 0.000 -9.807 -1.517 2.445
SHP "O5'" O O2 0.000 -8.157 -1.320 3.677
SHP "C5'" C CH1 0.000 -7.239 -0.292 4.043
SHP "H5'" H H 0.000 -6.892 0.227 3.139
SHP "C6'" C CH2 0.000 -6.041 -0.912 4.766
SHP "H6'1" H H 0.000 -6.394 -1.503 5.614
SHP "H6'2" H H 0.000 -5.383 -0.119 5.125
SHP "O6'" O OH1 0.000 -5.324 -1.755 3.861
SHP "HO6'" H H 0.000 -4.568 -2.147 4.318
SHP "C4'" C CH1 0.000 -7.927 0.709 4.973
SHP "H4'" H H 0.000 -8.295 0.188 5.867
SHP "O4'" O OH1 0.000 -6.996 1.722 5.358
SHP "HO4'" H H 0.000 -7.433 2.354 5.945
SHP "C3'" C CH1 0.000 -9.105 1.351 4.231
SHP "H3'" H H 0.000 -8.729 1.959 3.397
SHP "O3'" O OH1 0.000 -9.847 2.176 5.130
SHP "HO3'" H H 0.000 -10.589 2.579 4.660
SHP "C2'" C CH1 0.000 -10.007 0.237 3.689
SHP "H2'" H H 0.000 -10.793 0.675 3.058
SHP "O2'" O OH1 0.000 -10.605 -0.465 4.779
SHP "HO2'" H H 0.000 -11.174 -1.168 4.436
SHP C C C 0.000 -0.593 1.218 -2.017
SHP O O OC -0.500 -0.550 2.282 -1.361
SHP OXT O OC -0.500 -0.570 1.251 -3.268
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
SHP N n/a CA START
SHP HN1 N . .
SHP HN2 N . .
SHP CA N C .
SHP HA CA . .
SHP C1B CA C6B .
SHP C6B C1B C5B .
SHP "H6'" C6B . .
SHP C5B C6B C4B .
SHP H5B C5B . .
SHP C4B C5B O4B .
SHP C3B C4B C2B .
SHP H3B C3B . .
SHP C2B C3B H2B .
SHP H2B C2B . .
SHP O4B C4B C1 .
SHP C1 O4B O5 .
SHP H1 C1 . .
SHP O5 C1 C5 .
SHP C5 O5 C4 .
SHP H5 C5 . .
SHP C6 C5 O6 .
SHP H61 C6 . .
SHP H62 C6 . .
SHP O6 C6 HO6 .
SHP HO6 O6 . .
SHP C4 C5 C3 .
SHP H4 C4 . .
SHP O4 C4 HO4 .
SHP HO4 O4 . .
SHP C3 C4 C2 .
SHP H3 C3 . .
SHP O3 C3 HO3 .
SHP HO3 O3 . .
SHP C2 C3 O1 .
SHP HC2 C2 . .
SHP O1 C2 "C1'" .
SHP "C1'" O1 "O5'" .
SHP "H1'" "C1'" . .
SHP "O5'" "C1'" "C5'" .
SHP "C5'" "O5'" "C4'" .
SHP "H5'" "C5'" . .
SHP "C6'" "C5'" "O6'" .
SHP "H6'1" "C6'" . .
SHP "H6'2" "C6'" . .
SHP "O6'" "C6'" "HO6'" .
SHP "HO6'" "O6'" . .
SHP "C4'" "C5'" "C3'" .
SHP "H4'" "C4'" . .
SHP "O4'" "C4'" "HO4'" .
SHP "HO4'" "O4'" . .
SHP "C3'" "C4'" "C2'" .
SHP "H3'" "C3'" . .
SHP "O3'" "C3'" "HO3'" .
SHP "HO3'" "O3'" . .
SHP "C2'" "C3'" "O2'" .
SHP "H2'" "C2'" . .
SHP "O2'" "C2'" "HO2'" .
SHP "HO2'" "O2'" . .
SHP C CA . END
SHP O C . .
SHP OXT C . .
SHP C1B C2B . ADD
SHP C1 C2 . ADD
SHP "C1'" "C2'" . 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
SHP CA N single 1.450 0.020
SHP C CA single 1.500 0.020
SHP C1B CA single 1.480 0.020
SHP HA CA single 1.099 0.020
SHP O C deloc 1.250 0.020
SHP OXT C deloc 1.250 0.020
SHP C1B C2B double 1.390 0.020
SHP C6B C1B single 1.390 0.020
SHP C2B C3B single 1.390 0.020
SHP H2B C2B single 1.083 0.020
SHP C3B C4B double 1.390 0.020
SHP H3B C3B single 1.083 0.020
SHP O4B C4B single 1.370 0.020
SHP C4B C5B single 1.390 0.020
SHP C1 O4B single 1.426 0.020
SHP C5B C6B double 1.390 0.020
SHP H5B C5B single 1.083 0.020
SHP "H6'" C6B single 1.083 0.020
SHP C1 C2 single 1.524 0.020
SHP O5 C1 single 1.426 0.020
SHP H1 C1 single 1.099 0.020
SHP C2 C3 single 1.524 0.020
SHP O1 C2 single 1.426 0.020
SHP HC2 C2 single 1.099 0.020
SHP C3 C4 single 1.524 0.020
SHP O3 C3 single 1.432 0.020
SHP H3 C3 single 1.099 0.020
SHP C4 C5 single 1.524 0.020
SHP O4 C4 single 1.432 0.020
SHP H4 C4 single 1.099 0.020
SHP C6 C5 single 1.524 0.020
SHP C5 O5 single 1.426 0.020
SHP H5 C5 single 1.099 0.020
SHP O6 C6 single 1.432 0.020
SHP H61 C6 single 1.092 0.020
SHP H62 C6 single 1.092 0.020
SHP "C1'" O1 single 1.426 0.020
SHP HO3 O3 single 0.967 0.020
SHP HO4 O4 single 0.967 0.020
SHP HO6 O6 single 0.967 0.020
SHP "C1'" "C2'" single 1.524 0.020
SHP "O5'" "C1'" single 1.426 0.020
SHP "H1'" "C1'" single 1.099 0.020
SHP "C2'" "C3'" single 1.524 0.020
SHP "O2'" "C2'" single 1.432 0.020
SHP "H2'" "C2'" single 1.099 0.020
SHP "C3'" "C4'" single 1.524 0.020
SHP "O3'" "C3'" single 1.432 0.020
SHP "H3'" "C3'" single 1.099 0.020
SHP "C4'" "C5'" single 1.524 0.020
SHP "O4'" "C4'" single 1.432 0.020
SHP "H4'" "C4'" single 1.099 0.020
SHP "C6'" "C5'" single 1.524 0.020
SHP "C5'" "O5'" single 1.426 0.020
SHP "H5'" "C5'" single 1.099 0.020
SHP "O6'" "C6'" single 1.432 0.020
SHP "H6'1" "C6'" single 1.092 0.020
SHP "H6'2" "C6'" single 1.092 0.020
SHP "HO2'" "O2'" single 0.967 0.020
SHP "HO3'" "O3'" single 0.967 0.020
SHP "HO4'" "O4'" single 0.967 0.020
SHP "HO6'" "O6'" single 0.967 0.020
SHP HN1 N single 1.010 0.020
SHP HN2 N single 1.010 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
SHP HN1 N HN2 120.000 3.000
SHP HN1 N CA 120.000 3.000
SHP HN2 N CA 120.000 3.000
SHP N CA HA 109.470 3.000
SHP N CA C1B 109.470 3.000
SHP N CA C 109.470 3.000
SHP HA CA C1B 109.470 3.000
SHP HA CA C 108.810 3.000
SHP C1B CA C 109.500 3.000
SHP CA C1B C6B 120.000 3.000
SHP CA C1B C2B 120.000 3.000
SHP C6B C1B C2B 120.000 3.000
SHP C1B C6B "H6'" 120.000 3.000
SHP C1B C6B C5B 120.000 3.000
SHP "H6'" C6B C5B 120.000 3.000
SHP C6B C5B H5B 120.000 3.000
SHP C6B C5B C4B 120.000 3.000
SHP H5B C5B C4B 120.000 3.000
SHP C5B C4B C3B 120.000 3.000
SHP C5B C4B O4B 120.000 3.000
SHP C3B C4B O4B 120.000 3.000
SHP C4B C3B H3B 120.000 3.000
SHP C4B C3B C2B 120.000 3.000
SHP H3B C3B C2B 120.000 3.000
SHP C3B C2B H2B 120.000 3.000
SHP C3B C2B C1B 120.000 3.000
SHP H2B C2B C1B 120.000 3.000
SHP C4B O4B C1 120.000 3.000
SHP O4B C1 H1 109.470 3.000
SHP O4B C1 O5 109.470 3.000
SHP O4B C1 C2 109.470 3.000
SHP H1 C1 O5 109.470 3.000
SHP H1 C1 C2 108.340 3.000
SHP O5 C1 C2 109.470 3.000
SHP C1 O5 C5 111.800 3.000
SHP O5 C5 H5 109.470 3.000
SHP O5 C5 C6 109.470 3.000
SHP O5 C5 C4 109.470 3.000
SHP H5 C5 C6 108.340 3.000
SHP H5 C5 C4 108.340 3.000
SHP C6 C5 C4 111.000 3.000
SHP C5 C6 H61 109.470 3.000
SHP C5 C6 H62 109.470 3.000
SHP C5 C6 O6 109.470 3.000
SHP H61 C6 H62 107.900 3.000
SHP H61 C6 O6 109.470 3.000
SHP H62 C6 O6 109.470 3.000
SHP C6 O6 HO6 109.470 3.000
SHP C5 C4 H4 108.340 3.000
SHP C5 C4 O4 109.470 3.000
SHP C5 C4 C3 111.000 3.000
SHP H4 C4 O4 109.470 3.000
SHP H4 C4 C3 108.340 3.000
SHP O4 C4 C3 109.470 3.000
SHP C4 O4 HO4 109.470 3.000
SHP C4 C3 H3 108.340 3.000
SHP C4 C3 O3 109.470 3.000
SHP C4 C3 C2 111.000 3.000
SHP H3 C3 O3 109.470 3.000
SHP H3 C3 C2 108.340 3.000
SHP O3 C3 C2 109.470 3.000
SHP C3 O3 HO3 109.470 3.000
SHP C3 C2 HC2 108.340 3.000
SHP C3 C2 O1 109.470 3.000
SHP C3 C2 C1 111.000 3.000
SHP HC2 C2 O1 109.470 3.000
SHP HC2 C2 C1 108.340 3.000
SHP O1 C2 C1 109.470 3.000
SHP C2 O1 "C1'" 111.800 3.000
SHP O1 "C1'" "H1'" 109.470 3.000
SHP O1 "C1'" "O5'" 109.470 3.000
SHP O1 "C1'" "C2'" 109.470 3.000
SHP "H1'" "C1'" "O5'" 109.470 3.000
SHP "H1'" "C1'" "C2'" 108.340 3.000
SHP "O5'" "C1'" "C2'" 109.470 3.000
SHP "C1'" "O5'" "C5'" 111.800 3.000
SHP "O5'" "C5'" "H5'" 109.470 3.000
SHP "O5'" "C5'" "C6'" 109.470 3.000
SHP "O5'" "C5'" "C4'" 109.470 3.000
SHP "H5'" "C5'" "C6'" 108.340 3.000
SHP "H5'" "C5'" "C4'" 108.340 3.000
SHP "C6'" "C5'" "C4'" 111.000 3.000
SHP "C5'" "C6'" "H6'1" 109.470 3.000
SHP "C5'" "C6'" "H6'2" 109.470 3.000
SHP "C5'" "C6'" "O6'" 109.470 3.000
SHP "H6'1" "C6'" "H6'2" 107.900 3.000
SHP "H6'1" "C6'" "O6'" 109.470 3.000
SHP "H6'2" "C6'" "O6'" 109.470 3.000
SHP "C6'" "O6'" "HO6'" 109.470 3.000
SHP "C5'" "C4'" "H4'" 108.340 3.000
SHP "C5'" "C4'" "O4'" 109.470 3.000
SHP "C5'" "C4'" "C3'" 111.000 3.000
SHP "H4'" "C4'" "O4'" 109.470 3.000
SHP "H4'" "C4'" "C3'" 108.340 3.000
SHP "O4'" "C4'" "C3'" 109.470 3.000
SHP "C4'" "O4'" "HO4'" 109.470 3.000
SHP "C4'" "C3'" "H3'" 108.340 3.000
SHP "C4'" "C3'" "O3'" 109.470 3.000
SHP "C4'" "C3'" "C2'" 111.000 3.000
SHP "H3'" "C3'" "O3'" 109.470 3.000
SHP "H3'" "C3'" "C2'" 108.340 3.000
SHP "O3'" "C3'" "C2'" 109.470 3.000
SHP "C3'" "O3'" "HO3'" 109.470 3.000
SHP "C3'" "C2'" "H2'" 108.340 3.000
SHP "C3'" "C2'" "O2'" 109.470 3.000
SHP "C3'" "C2'" "C1'" 111.000 3.000
SHP "H2'" "C2'" "O2'" 109.470 3.000
SHP "H2'" "C2'" "C1'" 108.340 3.000
SHP "O2'" "C2'" "C1'" 109.470 3.000
SHP "C2'" "O2'" "HO2'" 109.470 3.000
SHP CA C O 118.500 3.000
SHP CA C OXT 118.500 3.000
SHP O C OXT 123.000 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
SHP var_1 HN2 N CA C 175.000 20.000 1
SHP var_2 N CA C1B C6B 59.754 20.000 1
SHP CONST_1 CA C1B C2B C3B 180.000 0.000 0
SHP CONST_2 CA C1B C6B C5B 180.000 0.000 0
SHP CONST_3 C1B C6B C5B C4B 0.000 0.000 0
SHP CONST_4 C6B C5B C4B O4B 180.000 0.000 0
SHP CONST_5 C5B C4B C3B C2B 0.000 0.000 0
SHP CONST_6 C4B C3B C2B C1B 0.000 0.000 0
SHP var_3 C5B C4B O4B C1 -5.730 20.000 1
SHP var_4 C4B O4B C1 O5 72.681 20.000 1
SHP var_5 O4B C1 C2 C3 -60.000 20.000 3
SHP var_6 O4B C1 O5 C5 60.000 20.000 1
SHP var_7 C1 O5 C5 C4 60.000 20.000 1
SHP var_8 O5 C5 C6 O6 60.024 20.000 3
SHP var_9 C5 C6 O6 HO6 -179.994 20.000 1
SHP var_10 O5 C5 C4 C3 -60.000 20.000 3
SHP var_11 C5 C4 O4 HO4 -59.902 20.000 1
SHP var_12 C5 C4 C3 C2 60.000 20.000 3
SHP var_13 C4 C3 O3 HO3 59.961 20.000 1
SHP var_14 C4 C3 C2 O1 60.000 20.000 3
SHP var_15 C3 C2 O1 "C1'" 99.682 20.000 1
SHP var_16 C2 O1 "C1'" "O5'" 70.349 20.000 1
SHP var_17 O1 "C1'" "C2'" "C3'" -60.000 20.000 3
SHP var_18 O1 "C1'" "O5'" "C5'" 60.000 20.000 1
SHP var_19 "C1'" "O5'" "C5'" "C4'" 60.000 20.000 1
SHP var_20 "O5'" "C5'" "C6'" "O6'" 64.985 20.000 3
SHP var_21 "C5'" "C6'" "O6'" "HO6'" -179.988 20.000 1
SHP var_22 "O5'" "C5'" "C4'" "C3'" -60.000 20.000 3
SHP var_23 "C5'" "C4'" "O4'" "HO4'" 179.974 20.000 1
SHP var_24 "C5'" "C4'" "C3'" "C2'" 60.000 20.000 3
SHP var_25 "C4'" "C3'" "O3'" "HO3'" -179.998 20.000 1
SHP var_26 "C4'" "C3'" "C2'" "O2'" 60.000 20.000 3
SHP var_27 "C3'" "C2'" "O2'" "HO2'" -179.980 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
SHP chir_01 CA N C C1B positiv
SHP chir_02 C1 O4B C2 O5 positiv
SHP chir_03 C2 C1 C3 O1 positiv
SHP chir_04 C3 C2 C4 O3 positiv
SHP chir_05 C4 C3 C5 O4 negativ
SHP chir_06 C5 C4 C6 O5 negativ
SHP chir_07 "C1'" O1 "C2'" "O5'" positiv
SHP chir_08 "C2'" "C1'" "C3'" "O2'" positiv
SHP chir_09 "C3'" "C2'" "C4'" "O3'" positiv
SHP chir_10 "C4'" "C3'" "C5'" "O4'" negativ
SHP chir_11 "C5'" "C4'" "C6'" "O5'" 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
SHP plan-1 N 0.020
SHP plan-1 CA 0.020
SHP plan-1 HN1 0.020
SHP plan-1 HN2 0.020
SHP plan-2 C 0.020
SHP plan-2 CA 0.020
SHP plan-2 O 0.020
SHP plan-2 OXT 0.020
SHP plan-3 C1B 0.020
SHP plan-3 CA 0.020
SHP plan-3 C2B 0.020
SHP plan-3 C6B 0.020
SHP plan-3 C3B 0.020
SHP plan-3 C4B 0.020
SHP plan-3 C5B 0.020
SHP plan-3 H2B 0.020
SHP plan-3 H3B 0.020
SHP plan-3 O4B 0.020
SHP plan-3 H5B 0.020
SHP plan-3 "H6'" 0.020
# ------------------------------------------------------
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