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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
HAM HAM 'HISTIDYL-ADENOSINE MONOPHOSPHATE ' non-polymer 54 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HAM
#
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
HAM O O O -0.500 0.000 0.000 0.000
HAM C C C 0.000 -0.781 0.497 0.841
HAM CA C CH1 0.000 -0.332 1.656 1.693
HAM HA H H 0.000 -0.706 1.524 2.718
HAM CB C CH2 0.000 -0.884 2.959 1.113
HAM HB1 H H 0.000 -1.969 2.883 1.017
HAM HB2 H H 0.000 -0.445 3.134 0.129
HAM CG C CR5 0.000 -0.539 4.104 2.030
HAM ND1 N NRD5 0.000 -0.835 4.185 3.336
HAM CE1 C CR15 0.000 -0.381 5.313 3.811
HAM HE1 H H 0.000 -0.470 5.647 4.837
HAM NE2 N NR15 0.000 0.216 5.995 2.811
HAM HE2 H H 0.000 0.668 6.929 2.884
HAM CD2 C CR15 0.000 0.116 5.228 1.682
HAM HD2 H H 0.000 0.492 5.477 0.697
HAM N N NT3 1.000 1.136 1.712 1.711
HAM HN3 H H 0.000 1.505 0.832 2.104
HAM HN2 H H 0.000 1.484 1.835 0.748
HAM HN1 H H 0.000 1.440 2.507 2.294
HAM O3P O O2 -0.500 -1.934 0.031 0.977
HAM P P P 0.000 -2.499 -1.242 0.077
HAM O1P O OP -0.500 -1.689 -2.440 0.407
HAM O2P O OP -0.500 -2.317 -0.902 -1.355
HAM "O5'" O O2 0.000 -4.053 -1.547 0.364
HAM "C5'" C CH2 0.000 -4.448 -2.571 -0.551
HAM "H5'1" H H 0.000 -3.839 -3.462 -0.385
HAM "H5'2" H H 0.000 -4.304 -2.218 -1.575
HAM "C4'" C CH1 0.000 -5.923 -2.910 -0.330
HAM "H4'" H H 0.000 -6.097 -3.196 0.717
HAM "C3'" C CH1 0.000 -6.363 -4.049 -1.277
HAM "H3'" H H 0.000 -5.717 -4.083 -2.165
HAM "O3'" O OH1 0.000 -6.342 -5.304 -0.594
HAM "HO3'" H H 0.000 -6.619 -6.005 -1.200
HAM "C2'" C CH1 0.000 -7.810 -3.671 -1.674
HAM "H2'" H H 0.000 -7.883 -3.517 -2.759
HAM "O2'" O OH1 0.000 -8.726 -4.683 -1.250
HAM "HO2'" H H 0.000 -8.508 -5.517 -1.687
HAM "C1'" C CH1 0.000 -8.069 -2.347 -0.921
HAM "H1'" H H 0.000 -8.575 -2.544 0.034
HAM "O4'" O O2 0.000 -6.757 -1.787 -0.690
HAM N9 N NR5 0.000 -8.872 -1.440 -1.745
HAM C4 C CR56 0.000 -10.242 -1.410 -1.820
HAM C5 C CR56 0.000 -10.556 -0.390 -2.735
HAM N7 N NRD5 0.000 -9.385 0.144 -3.155
HAM C8 C CR15 0.000 -8.395 -0.473 -2.579
HAM H8 H H 0.000 -7.347 -0.252 -2.739
HAM N3 N NRD6 0.000 -11.227 -2.095 -1.251
HAM C2 C CR16 0.000 -12.484 -1.822 -1.534
HAM H2 H H 0.000 -13.264 -2.400 -1.053
HAM N1 N NRD6 0.000 -12.829 -0.870 -2.382
HAM C6 C CR6 0.000 -11.912 -0.132 -2.999
HAM N6 N NH2 0.000 -12.283 0.863 -3.886
HAM HN62 H H 0.000 -11.579 1.424 -4.355
HAM HN61 H H 0.000 -13.264 1.044 -4.077
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
HAM O n/a C START
HAM C O O3P .
HAM CA C N .
HAM HA CA . .
HAM CB CA CG .
HAM HB1 CB . .
HAM HB2 CB . .
HAM CG CB ND1 .
HAM ND1 CG CE1 .
HAM CE1 ND1 NE2 .
HAM HE1 CE1 . .
HAM NE2 CE1 CD2 .
HAM HE2 NE2 . .
HAM CD2 NE2 HD2 .
HAM HD2 CD2 . .
HAM N CA HN1 .
HAM HN3 N . .
HAM HN2 N . .
HAM HN1 N . .
HAM O3P C P .
HAM P O3P "O5'" .
HAM O1P P . .
HAM O2P P . .
HAM "O5'" P "C5'" .
HAM "C5'" "O5'" "C4'" .
HAM "H5'1" "C5'" . .
HAM "H5'2" "C5'" . .
HAM "C4'" "C5'" "C3'" .
HAM "H4'" "C4'" . .
HAM "C3'" "C4'" "C2'" .
HAM "H3'" "C3'" . .
HAM "O3'" "C3'" "HO3'" .
HAM "HO3'" "O3'" . .
HAM "C2'" "C3'" "C1'" .
HAM "H2'" "C2'" . .
HAM "O2'" "C2'" "HO2'" .
HAM "HO2'" "O2'" . .
HAM "C1'" "C2'" N9 .
HAM "H1'" "C1'" . .
HAM "O4'" "C1'" . .
HAM N9 "C1'" C4 .
HAM C4 N9 N3 .
HAM C5 C4 N7 .
HAM N7 C5 C8 .
HAM C8 N7 H8 .
HAM H8 C8 . .
HAM N3 C4 C2 .
HAM C2 N3 N1 .
HAM H2 C2 . .
HAM N1 C2 C6 .
HAM C6 N1 N6 .
HAM N6 C6 HN61 .
HAM HN62 N6 . .
HAM HN61 N6 . END
HAM "C4'" "O4'" . ADD
HAM N9 C8 . ADD
HAM C5 C6 . ADD
HAM CG CD2 . 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
HAM O1P P deloc 1.510 0.020
HAM O2P P deloc 1.510 0.020
HAM P O3P single 1.610 0.020
HAM "O5'" P single 1.610 0.020
HAM O3P C deloc 1.454 0.020
HAM "C5'" "O5'" single 1.426 0.020
HAM "C4'" "C5'" single 1.524 0.020
HAM "H5'1" "C5'" single 1.092 0.020
HAM "H5'2" "C5'" single 1.092 0.020
HAM "C4'" "O4'" single 1.426 0.020
HAM "C3'" "C4'" single 1.524 0.020
HAM "H4'" "C4'" single 1.099 0.020
HAM "O4'" "C1'" single 1.426 0.020
HAM "O3'" "C3'" single 1.432 0.020
HAM "C2'" "C3'" single 1.524 0.020
HAM "H3'" "C3'" single 1.099 0.020
HAM "HO3'" "O3'" single 0.967 0.020
HAM "O2'" "C2'" single 1.432 0.020
HAM "C1'" "C2'" single 1.524 0.020
HAM "H2'" "C2'" single 1.099 0.020
HAM "HO2'" "O2'" single 0.967 0.020
HAM N9 "C1'" single 1.485 0.020
HAM "H1'" "C1'" single 1.099 0.020
HAM N9 C8 single 1.337 0.020
HAM C4 N9 single 1.337 0.020
HAM C8 N7 double 1.350 0.020
HAM H8 C8 single 1.083 0.020
HAM N7 C5 single 1.350 0.020
HAM C5 C6 single 1.490 0.020
HAM C5 C4 double 1.490 0.020
HAM N6 C6 single 1.355 0.020
HAM C6 N1 double 1.350 0.020
HAM HN61 N6 single 1.010 0.020
HAM HN62 N6 single 1.010 0.020
HAM N1 C2 single 1.337 0.020
HAM C2 N3 double 1.337 0.020
HAM H2 C2 single 1.083 0.020
HAM N3 C4 single 1.355 0.020
HAM C O deloc 1.220 0.020
HAM CA C single 1.500 0.020
HAM N CA single 1.488 0.020
HAM CB CA single 1.524 0.020
HAM HA CA single 1.099 0.020
HAM HN1 N single 1.033 0.020
HAM HN2 N single 1.033 0.020
HAM HN3 N single 1.033 0.020
HAM CG CB single 1.510 0.020
HAM HB1 CB single 1.092 0.020
HAM HB2 CB single 1.092 0.020
HAM CG CD2 double 1.387 0.020
HAM ND1 CG single 1.350 0.020
HAM CD2 NE2 single 1.350 0.020
HAM HD2 CD2 single 1.083 0.020
HAM CE1 ND1 double 1.350 0.020
HAM NE2 CE1 single 1.350 0.020
HAM HE1 CE1 single 1.083 0.020
HAM HE2 NE2 single 1.040 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
HAM O C CA 120.500 3.000
HAM O C O3P 119.000 3.000
HAM CA C O3P 120.000 3.000
HAM C CA HA 108.810 3.000
HAM C CA CB 109.470 3.000
HAM C CA N 111.600 3.000
HAM HA CA CB 108.340 3.000
HAM HA CA N 108.550 3.000
HAM CB CA N 110.000 3.000
HAM CA CB HB1 109.470 3.000
HAM CA CB HB2 109.470 3.000
HAM CA CB CG 109.470 3.000
HAM HB1 CB HB2 107.900 3.000
HAM HB1 CB CG 109.470 3.000
HAM HB2 CB CG 109.470 3.000
HAM CB CG ND1 126.000 3.000
HAM CB CG CD2 126.000 3.000
HAM ND1 CG CD2 108.000 3.000
HAM CG ND1 CE1 108.000 3.000
HAM ND1 CE1 HE1 126.000 3.000
HAM ND1 CE1 NE2 108.000 3.000
HAM HE1 CE1 NE2 126.000 3.000
HAM CE1 NE2 HE2 126.000 3.000
HAM CE1 NE2 CD2 108.000 3.000
HAM HE2 NE2 CD2 126.000 3.000
HAM NE2 CD2 HD2 126.000 3.000
HAM NE2 CD2 CG 108.000 3.000
HAM HD2 CD2 CG 126.000 3.000
HAM CA N HN3 109.470 3.000
HAM CA N HN2 109.470 3.000
HAM CA N HN1 109.470 3.000
HAM HN3 N HN2 109.470 3.000
HAM HN3 N HN1 109.470 3.000
HAM HN2 N HN1 109.470 3.000
HAM C O3P P 120.000 3.000
HAM O3P P O1P 108.200 3.000
HAM O3P P O2P 108.200 3.000
HAM O3P P "O5'" 102.600 3.000
HAM O1P P O2P 119.900 3.000
HAM O1P P "O5'" 108.200 3.000
HAM O2P P "O5'" 108.200 3.000
HAM P "O5'" "C5'" 120.500 3.000
HAM "O5'" "C5'" "H5'1" 109.470 3.000
HAM "O5'" "C5'" "H5'2" 109.470 3.000
HAM "O5'" "C5'" "C4'" 109.470 3.000
HAM "H5'1" "C5'" "H5'2" 107.900 3.000
HAM "H5'1" "C5'" "C4'" 109.470 3.000
HAM "H5'2" "C5'" "C4'" 109.470 3.000
HAM "C5'" "C4'" "H4'" 108.340 3.000
HAM "C5'" "C4'" "C3'" 111.000 3.000
HAM "C5'" "C4'" "O4'" 109.470 3.000
HAM "H4'" "C4'" "C3'" 108.340 3.000
HAM "H4'" "C4'" "O4'" 109.470 3.000
HAM "C3'" "C4'" "O4'" 109.470 3.000
HAM "C4'" "C3'" "H3'" 108.340 3.000
HAM "C4'" "C3'" "O3'" 109.470 3.000
HAM "C4'" "C3'" "C2'" 111.000 3.000
HAM "H3'" "C3'" "O3'" 109.470 3.000
HAM "H3'" "C3'" "C2'" 108.340 3.000
HAM "O3'" "C3'" "C2'" 109.470 3.000
HAM "C3'" "O3'" "HO3'" 109.470 3.000
HAM "C3'" "C2'" "H2'" 108.340 3.000
HAM "C3'" "C2'" "O2'" 109.470 3.000
HAM "C3'" "C2'" "C1'" 111.000 3.000
HAM "H2'" "C2'" "O2'" 109.470 3.000
HAM "H2'" "C2'" "C1'" 108.340 3.000
HAM "O2'" "C2'" "C1'" 109.470 3.000
HAM "C2'" "O2'" "HO2'" 109.470 3.000
HAM "C2'" "C1'" "H1'" 108.340 3.000
HAM "C2'" "C1'" "O4'" 109.470 3.000
HAM "C2'" "C1'" N9 109.470 3.000
HAM "H1'" "C1'" "O4'" 109.470 3.000
HAM "H1'" "C1'" N9 109.470 3.000
HAM "O4'" "C1'" N9 109.470 3.000
HAM "C1'" "O4'" "C4'" 111.800 3.000
HAM "C1'" N9 C4 126.000 3.000
HAM "C1'" N9 C8 126.000 3.000
HAM C4 N9 C8 108.000 3.000
HAM N9 C4 C5 108.000 3.000
HAM N9 C4 N3 132.000 3.000
HAM C5 C4 N3 120.000 3.000
HAM C4 C5 N7 108.000 3.000
HAM C4 C5 C6 120.000 3.000
HAM N7 C5 C6 132.000 3.000
HAM C5 N7 C8 108.000 3.000
HAM N7 C8 H8 126.000 3.000
HAM N7 C8 N9 108.000 3.000
HAM H8 C8 N9 126.000 3.000
HAM C4 N3 C2 120.000 3.000
HAM N3 C2 H2 120.000 3.000
HAM N3 C2 N1 120.000 3.000
HAM H2 C2 N1 120.000 3.000
HAM C2 N1 C6 120.000 3.000
HAM N1 C6 N6 120.000 3.000
HAM N1 C6 C5 120.000 3.000
HAM N6 C6 C5 120.000 3.000
HAM C6 N6 HN62 120.000 3.000
HAM C6 N6 HN61 120.000 3.000
HAM HN62 N6 HN61 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
HAM var_1 O C CA N -19.976 20.000 3
HAM var_2 C CA CB CG 175.027 20.000 3
HAM var_3 CA CB CG ND1 -55.316 20.000 2
HAM CONST_1 CB CG CD2 NE2 180.000 0.000 0
HAM CONST_2 CB CG ND1 CE1 180.000 0.000 0
HAM CONST_3 CG ND1 CE1 NE2 0.000 0.000 0
HAM CONST_4 ND1 CE1 NE2 CD2 0.000 0.000 0
HAM CONST_5 CE1 NE2 CD2 CG 0.000 0.000 0
HAM var_4 C CA N HN1 179.949 20.000 1
HAM var_5 O C O3P P -0.060 20.000 1
HAM var_6 C O3P P "O5'" -174.855 20.000 1
HAM var_7 O3P P "O5'" "C5'" 174.748 20.000 1
HAM var_8 P "O5'" "C5'" "C4'" 179.976 20.000 1
HAM var_9 "O5'" "C5'" "C4'" "C3'" -178.101 20.000 3
HAM var_10 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
HAM var_11 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
HAM var_12 "C4'" "C3'" "O3'" "HO3'" -179.973 20.000 1
HAM var_13 "C4'" "C3'" "C2'" "C1'" 0.000 20.000 3
HAM var_14 "C3'" "C2'" "O2'" "HO2'" -61.458 20.000 1
HAM var_15 "C3'" "C2'" "C1'" N9 150.000 20.000 3
HAM var_16 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
HAM var_17 "C2'" "C1'" N9 C4 86.452 20.000 1
HAM CONST_6 "C1'" N9 C8 N7 180.000 0.000 0
HAM CONST_7 "C1'" N9 C4 N3 0.000 0.000 0
HAM CONST_8 N9 C4 C5 N7 0.000 0.000 0
HAM CONST_9 C4 C5 C6 N1 0.000 0.000 0
HAM CONST_10 C4 C5 N7 C8 0.000 0.000 0
HAM CONST_11 C5 N7 C8 N9 0.000 0.000 0
HAM CONST_12 N9 C4 N3 C2 180.000 0.000 0
HAM CONST_13 C4 N3 C2 N1 0.000 0.000 0
HAM CONST_14 N3 C2 N1 C6 0.000 0.000 0
HAM CONST_15 C2 N1 C6 N6 180.000 0.000 0
HAM CONST_16 N1 C6 N6 HN61 -0.016 0.000 0
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
HAM chir_01 "C4'" "C5'" "O4'" "C3'" negativ
HAM chir_02 "C3'" "C4'" "O3'" "C2'" negativ
HAM chir_03 "C2'" "C3'" "O2'" "C1'" negativ
HAM chir_04 "C1'" "O4'" "C2'" N9 positiv
HAM chir_05 CA C N CB 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
HAM plan-1 N9 0.020
HAM plan-1 "C1'" 0.020
HAM plan-1 C8 0.020
HAM plan-1 C4 0.020
HAM plan-1 N7 0.020
HAM plan-1 H8 0.020
HAM plan-1 C5 0.020
HAM plan-1 C6 0.020
HAM plan-1 N1 0.020
HAM plan-1 C2 0.020
HAM plan-1 N3 0.020
HAM plan-1 N6 0.020
HAM plan-1 H2 0.020
HAM plan-1 HN62 0.020
HAM plan-1 HN61 0.020
HAM plan-2 N6 0.020
HAM plan-2 C6 0.020
HAM plan-2 HN61 0.020
HAM plan-2 HN62 0.020
HAM plan-3 C 0.020
HAM plan-3 O3P 0.020
HAM plan-3 O 0.020
HAM plan-3 CA 0.020
HAM plan-4 CG 0.020
HAM plan-4 CB 0.020
HAM plan-4 CD2 0.020
HAM plan-4 ND1 0.020
HAM plan-4 CE1 0.020
HAM plan-4 NE2 0.020
HAM plan-4 HD2 0.020
HAM plan-4 HE1 0.020
HAM plan-4 HE2 0.020
# ------------------------------------------------------
|
