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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
CE0 CE0 '"(2R)-2-[(1R)-2-[(2S)-2-amino-2-carb' non-polymer 57 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CE0
#
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
CE0 O12 O O 0.000 0.000 0.000 0.000
CE0 C11 C C 0.000 -0.844 -0.641 -0.591
CE0 C13 C CH1 0.000 -0.572 -1.136 -1.988
CE0 H13 H H 0.000 -0.972 -2.153 -2.101
CE0 C14 C CH1 0.000 -1.247 -0.206 -2.999
CE0 H14 H H 0.000 -0.830 0.805 -2.891
CE0 N19 N N 0.000 -2.667 -0.164 -2.729
CE0 C17 C C 0.000 -3.501 -0.532 -3.635
CE0 N18 N NH2 0.000 -4.869 -0.535 -3.492
CE0 HN1A H H 0.000 -5.303 -0.233 -2.622
CE0 HN18 H H 0.000 -5.472 -0.840 -4.254
CE0 S16 S S2 0.000 -2.631 -1.032 -5.089
CE0 C15 C CH2 0.000 -0.965 -0.717 -4.420
CE0 H15A H H 0.000 -0.427 0.048 -4.983
CE0 H15 H H 0.000 -0.359 -1.624 -4.369
CE0 N16 N NH1 0.000 0.878 -1.151 -2.229
CE0 HN16 H H 0.000 1.411 -1.977 -2.461
CE0 O17 O O2 0.000 1.446 0.190 -2.088
CE0 C18 C CH3 0.000 2.857 0.248 -2.309
CE0 H18B H H 0.000 3.193 1.245 -2.188
CE0 H18A H H 0.000 3.351 -0.377 -1.611
CE0 H18 H H 0.000 3.074 -0.080 -3.292
CE0 N10 N NH1 0.000 -2.024 -0.909 0.002
CE0 HN10 H H 0.000 -2.727 -1.442 -0.490
CE0 C7 C CH1 0.000 -2.288 -0.428 1.360
CE0 H7 H H 0.000 -1.358 -0.455 1.945
CE0 C6 C CH1 0.000 -2.812 1.008 1.299
CE0 H6 H H 0.000 -2.074 1.655 0.804
CE0 N5 N NH1 0.000 -3.081 1.502 2.658
CE0 HN5 H H 0.000 -2.695 1.010 3.452
CE0 C4 C C 0.000 -3.857 2.634 2.866
CE0 "C4'" C C 0.000 -3.791 3.236 4.210
CE0 O4B O OC -0.500 -3.150 2.666 5.120
CE0 O4A O OC -0.500 -4.377 4.317 4.441
CE0 C3 C C 0.000 -4.645 3.227 1.999
CE0 "C3'" C CH3 0.000 -5.404 4.438 2.476
CE0 "H3'B" H H 0.000 -6.030 4.168 3.286
CE0 "H3'A" H H 0.000 -4.721 5.183 2.793
CE0 "H3'" H H 0.000 -5.997 4.819 1.685
CE0 C2 C CH2 0.000 -4.854 2.803 0.574
CE0 H2A H H 0.000 -4.235 3.418 -0.083
CE0 H2 H H 0.000 -5.905 2.932 0.307
CE0 S1 S S2 0.000 -4.390 1.056 0.388
CE0 C8 C C 0.000 -3.319 -1.312 2.014
CE0 O9 O O -0.500 -3.801 -2.281 1.387
CE0 OG O O2 -0.500 -3.692 -1.076 3.185
CE0 CB C CH2 0.000 -4.714 -1.951 3.838
CE0 HB H H 0.000 -4.321 -2.970 3.853
CE0 HBA H H 0.000 -5.619 -1.920 3.228
CE0 CA C CH1 0.000 -5.043 -1.508 5.265
CE0 HA H H 0.000 -5.352 -0.454 5.259
CE0 N N NH2 0.000 -3.853 -1.665 6.112
CE0 HNA H H 0.000 -3.007 -2.077 5.736
CE0 HN H H 0.000 -3.870 -1.363 7.079
CE0 C C C 0.000 -6.162 -2.358 5.808
CE0 O O OC -0.500 -5.907 -3.311 6.577
CE0 OXT O OC -0.500 -7.347 -2.109 5.493
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
CE0 O12 n/a C11 START
CE0 C11 O12 N10 .
CE0 C13 C11 N16 .
CE0 H13 C13 . .
CE0 C14 C13 N19 .
CE0 H14 C14 . .
CE0 N19 C14 C17 .
CE0 C17 N19 S16 .
CE0 N18 C17 HN18 .
CE0 HN1A N18 . .
CE0 HN18 N18 . .
CE0 S16 C17 C15 .
CE0 C15 S16 H15 .
CE0 H15A C15 . .
CE0 H15 C15 . .
CE0 N16 C13 O17 .
CE0 HN16 N16 . .
CE0 O17 N16 C18 .
CE0 C18 O17 H18 .
CE0 H18B C18 . .
CE0 H18A C18 . .
CE0 H18 C18 . .
CE0 N10 C11 C7 .
CE0 HN10 N10 . .
CE0 C7 N10 C8 .
CE0 H7 C7 . .
CE0 C6 C7 S1 .
CE0 H6 C6 . .
CE0 N5 C6 C4 .
CE0 HN5 N5 . .
CE0 C4 N5 C3 .
CE0 "C4'" C4 O4A .
CE0 O4B "C4'" . .
CE0 O4A "C4'" . .
CE0 C3 C4 C2 .
CE0 "C3'" C3 "H3'" .
CE0 "H3'B" "C3'" . .
CE0 "H3'A" "C3'" . .
CE0 "H3'" "C3'" . .
CE0 C2 C3 H2 .
CE0 H2A C2 . .
CE0 H2 C2 . .
CE0 S1 C6 . .
CE0 C8 C7 OG .
CE0 O9 C8 . .
CE0 OG C8 CB .
CE0 CB OG CA .
CE0 HB CB . .
CE0 HBA CB . .
CE0 CA CB C .
CE0 HA CA . .
CE0 N CA HN .
CE0 HNA N . .
CE0 HN N . .
CE0 C CA OXT .
CE0 O C . .
CE0 OXT C . END
CE0 S1 C2 . ADD
CE0 C14 C15 . 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
CE0 N CA single 1.450 0.020
CE0 HN N single 1.010 0.020
CE0 HNA N single 1.010 0.020
CE0 C CA single 1.500 0.020
CE0 CA CB single 1.524 0.020
CE0 HA CA single 1.099 0.020
CE0 O C deloc 1.250 0.020
CE0 OXT C deloc 1.250 0.020
CE0 CB OG single 1.426 0.020
CE0 HB CB single 1.092 0.020
CE0 HBA CB single 1.092 0.020
CE0 OG C8 deloc 1.454 0.020
CE0 S1 C6 single 1.765 0.020
CE0 S1 C2 single 1.762 0.020
CE0 C2 C3 single 1.510 0.020
CE0 H2 C2 single 1.092 0.020
CE0 H2A C2 single 1.092 0.020
CE0 C3 C4 double 1.330 0.020
CE0 "C3'" C3 single 1.500 0.020
CE0 "H3'" "C3'" single 1.059 0.020
CE0 "H3'A" "C3'" single 1.059 0.020
CE0 "H3'B" "C3'" single 1.059 0.020
CE0 C4 N5 single 1.330 0.020
CE0 "C4'" C4 single 1.460 0.020
CE0 O4A "C4'" deloc 1.250 0.020
CE0 O4B "C4'" deloc 1.250 0.020
CE0 N5 C6 single 1.450 0.020
CE0 HN5 N5 single 1.010 0.020
CE0 C6 C7 single 1.524 0.020
CE0 H6 C6 single 1.099 0.020
CE0 C8 C7 single 1.500 0.020
CE0 C7 N10 single 1.450 0.020
CE0 H7 C7 single 1.099 0.020
CE0 O9 C8 deloc 1.220 0.020
CE0 N10 C11 single 1.330 0.020
CE0 HN10 N10 single 1.010 0.020
CE0 C13 C11 single 1.500 0.020
CE0 C11 O12 double 1.220 0.020
CE0 N16 C13 single 1.450 0.020
CE0 C14 C13 single 1.524 0.020
CE0 H13 C13 single 1.099 0.020
CE0 O17 N16 single 1.335 0.020
CE0 HN16 N16 single 1.010 0.020
CE0 C18 O17 single 1.426 0.020
CE0 H18 C18 single 1.059 0.020
CE0 H18A C18 single 1.059 0.020
CE0 H18B C18 single 1.059 0.020
CE0 N19 C14 single 1.455 0.020
CE0 C14 C15 single 1.524 0.020
CE0 H14 C14 single 1.099 0.020
CE0 C15 S16 single 1.762 0.020
CE0 H15 C15 single 1.092 0.020
CE0 H15A C15 single 1.092 0.020
CE0 S16 C17 single 1.665 0.020
CE0 C17 N19 double 1.260 0.020
CE0 N18 C17 single 1.332 0.020
CE0 HN18 N18 single 1.010 0.020
CE0 HN1A N18 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
CE0 O12 C11 C13 120.500 3.000
CE0 O12 C11 N10 123.000 3.000
CE0 C13 C11 N10 116.500 3.000
CE0 C11 C13 H13 108.810 3.000
CE0 C11 C13 C14 109.470 3.000
CE0 C11 C13 N16 111.600 3.000
CE0 H13 C13 C14 108.340 3.000
CE0 H13 C13 N16 108.550 3.000
CE0 C14 C13 N16 110.000 3.000
CE0 C13 C14 H14 108.340 3.000
CE0 C13 C14 N19 105.000 3.000
CE0 C13 C14 C15 111.000 3.000
CE0 H14 C14 N19 109.470 3.000
CE0 H14 C14 C15 108.340 3.000
CE0 N19 C14 C15 105.000 3.000
CE0 C14 N19 C17 121.000 3.000
CE0 N19 C17 N18 120.000 3.000
CE0 N19 C17 S16 120.000 3.000
CE0 N18 C17 S16 120.000 3.000
CE0 C17 N18 HN1A 120.000 3.000
CE0 C17 N18 HN18 120.000 3.000
CE0 HN1A N18 HN18 120.000 3.000
CE0 C17 S16 C15 95.681 3.000
CE0 S16 C15 H15A 109.500 3.000
CE0 S16 C15 H15 109.500 3.000
CE0 S16 C15 C14 109.500 3.000
CE0 H15A C15 H15 107.900 3.000
CE0 H15A C15 C14 109.470 3.000
CE0 H15 C15 C14 109.470 3.000
CE0 C13 N16 HN16 118.500 3.000
CE0 C13 N16 O17 120.000 3.000
CE0 HN16 N16 O17 120.000 3.000
CE0 N16 O17 C18 120.000 3.000
CE0 O17 C18 H18B 109.470 3.000
CE0 O17 C18 H18A 109.470 3.000
CE0 O17 C18 H18 109.470 3.000
CE0 H18B C18 H18A 109.470 3.000
CE0 H18B C18 H18 109.470 3.000
CE0 H18A C18 H18 109.470 3.000
CE0 C11 N10 HN10 120.000 3.000
CE0 C11 N10 C7 121.500 3.000
CE0 HN10 N10 C7 118.500 3.000
CE0 N10 C7 H7 108.550 3.000
CE0 N10 C7 C6 110.000 3.000
CE0 N10 C7 C8 111.600 3.000
CE0 H7 C7 C6 108.340 3.000
CE0 H7 C7 C8 108.810 3.000
CE0 C6 C7 C8 109.470 3.000
CE0 C7 C6 H6 108.340 3.000
CE0 C7 C6 N5 110.000 3.000
CE0 C7 C6 S1 109.500 3.000
CE0 H6 C6 N5 108.550 3.000
CE0 H6 C6 S1 109.500 3.000
CE0 N5 C6 S1 109.500 3.000
CE0 C6 N5 HN5 118.500 3.000
CE0 C6 N5 C4 121.500 3.000
CE0 HN5 N5 C4 120.000 3.000
CE0 N5 C4 "C4'" 120.000 3.000
CE0 N5 C4 C3 120.000 3.000
CE0 "C4'" C4 C3 120.000 3.000
CE0 C4 "C4'" O4B 120.000 3.000
CE0 C4 "C4'" O4A 120.000 3.000
CE0 O4B "C4'" O4A 123.000 3.000
CE0 C4 C3 "C3'" 120.000 3.000
CE0 C4 C3 C2 120.000 3.000
CE0 "C3'" C3 C2 120.000 3.000
CE0 C3 "C3'" "H3'B" 109.470 3.000
CE0 C3 "C3'" "H3'A" 109.470 3.000
CE0 C3 "C3'" "H3'" 109.470 3.000
CE0 "H3'B" "C3'" "H3'A" 109.470 3.000
CE0 "H3'B" "C3'" "H3'" 109.470 3.000
CE0 "H3'A" "C3'" "H3'" 109.470 3.000
CE0 C3 C2 H2A 109.470 3.000
CE0 C3 C2 H2 109.470 3.000
CE0 C3 C2 S1 109.500 3.000
CE0 H2A C2 H2 107.900 3.000
CE0 H2A C2 S1 109.500 3.000
CE0 H2 C2 S1 109.500 3.000
CE0 C6 S1 C2 101.250 3.000
CE0 C7 C8 O9 120.500 3.000
CE0 C7 C8 OG 120.000 3.000
CE0 O9 C8 OG 119.000 3.000
CE0 C8 OG CB 120.000 3.000
CE0 OG CB HB 109.470 3.000
CE0 OG CB HBA 109.470 3.000
CE0 OG CB CA 109.470 3.000
CE0 HB CB HBA 107.900 3.000
CE0 HB CB CA 109.470 3.000
CE0 HBA CB CA 109.470 3.000
CE0 CB CA HA 108.340 3.000
CE0 CB CA N 109.470 3.000
CE0 CB CA C 109.470 3.000
CE0 HA CA N 109.470 3.000
CE0 HA CA C 108.810 3.000
CE0 N CA C 109.470 3.000
CE0 CA N HNA 120.000 3.000
CE0 CA N HN 120.000 3.000
CE0 HNA N HN 120.000 3.000
CE0 CA C O 118.500 3.000
CE0 CA C OXT 118.500 3.000
CE0 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
CE0 var_1 O12 C11 C13 N16 20.009 20.000 3
CE0 var_2 C11 C13 C14 N19 -58.240 20.000 3
CE0 var_3 C13 C14 C15 S16 120.000 20.000 3
CE0 var_4 C13 C14 N19 C17 -120.000 20.000 3
CE0 CONST_1 C14 N19 C17 S16 0.000 0.000 0
CE0 CONST_2 N19 C17 N18 HN18 180.000 0.000 0
CE0 var_5 N19 C17 S16 C15 0.000 20.000 1
CE0 var_6 C17 S16 C15 C14 0.000 20.000 1
CE0 var_7 C11 C13 N16 O17 -60.030 20.000 3
CE0 var_8 C13 N16 O17 C18 -179.990 20.000 1
CE0 var_9 N16 O17 C18 H18 60.078 20.000 1
CE0 CONST_3 O12 C11 N10 C7 0.000 0.000 0
CE0 var_10 C11 N10 C7 C8 -155.009 20.000 3
CE0 var_11 N10 C7 C6 S1 62.263 20.000 3
CE0 var_12 C7 C6 N5 C4 -150.000 20.000 3
CE0 CONST_4 C6 N5 C4 C3 0.000 0.000 0
CE0 var_13 N5 C4 "C4'" O4A 174.244 20.000 1
CE0 var_14 N5 C4 C3 C2 0.000 20.000 1
CE0 var_15 C4 C3 "C3'" "H3'" 179.981 20.000 1
CE0 var_16 C4 C3 C2 S1 30.000 20.000 3
CE0 var_17 C7 C6 S1 C2 180.000 20.000 1
CE0 var_18 C6 S1 C2 C3 -60.000 20.000 1
CE0 var_19 N10 C7 C8 OG -179.966 20.000 3
CE0 var_20 C7 C8 OG CB -179.982 20.000 1
CE0 var_21 C8 OG CB CA 179.981 20.000 1
CE0 var_22 OG CB CA C 174.984 20.000 3
CE0 var_23 CB CA N HN 176.040 20.000 1
CE0 var_24 CB CA C OXT -80.053 20.000 3
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
CE0 chir_01 CA N C CB positiv
CE0 chir_02 C6 S1 N5 C7 negativ
CE0 chir_03 C7 C6 C8 N10 negativ
CE0 chir_04 C13 C11 N16 C14 positiv
CE0 chir_05 C14 C13 C15 N19 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
CE0 plan-1 N 0.020
CE0 plan-1 CA 0.020
CE0 plan-1 HN 0.020
CE0 plan-1 HNA 0.020
CE0 plan-2 C 0.020
CE0 plan-2 CA 0.020
CE0 plan-2 O 0.020
CE0 plan-2 OXT 0.020
CE0 plan-3 C3 0.020
CE0 plan-3 C2 0.020
CE0 plan-3 "C3'" 0.020
CE0 plan-3 C4 0.020
CE0 plan-4 C4 0.020
CE0 plan-4 C3 0.020
CE0 plan-4 "C4'" 0.020
CE0 plan-4 N5 0.020
CE0 plan-4 HN5 0.020
CE0 plan-5 "C4'" 0.020
CE0 plan-5 C4 0.020
CE0 plan-5 O4A 0.020
CE0 plan-5 O4B 0.020
CE0 plan-6 N5 0.020
CE0 plan-6 C4 0.020
CE0 plan-6 C6 0.020
CE0 plan-6 HN5 0.020
CE0 plan-7 C8 0.020
CE0 plan-7 OG 0.020
CE0 plan-7 C7 0.020
CE0 plan-7 O9 0.020
CE0 plan-8 N10 0.020
CE0 plan-8 C7 0.020
CE0 plan-8 C11 0.020
CE0 plan-8 HN10 0.020
CE0 plan-9 C11 0.020
CE0 plan-9 N10 0.020
CE0 plan-9 O12 0.020
CE0 plan-9 C13 0.020
CE0 plan-9 HN10 0.020
CE0 plan-10 N16 0.020
CE0 plan-10 C13 0.020
CE0 plan-10 O17 0.020
CE0 plan-10 HN16 0.020
CE0 plan-11 C17 0.020
CE0 plan-11 S16 0.020
CE0 plan-11 N18 0.020
CE0 plan-11 N19 0.020
CE0 plan-11 HN1A 0.020
CE0 plan-11 HN18 0.020
CE0 plan-12 N18 0.020
CE0 plan-12 C17 0.020
CE0 plan-12 HN18 0.020
CE0 plan-12 HN1A 0.020
CE0 plan-13 N19 0.020
CE0 plan-13 C14 0.020
CE0 plan-13 C17 0.020
# ------------------------------------------------------
|
