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|
# only a couple of entries from CCD - for doctest testing
data_000
#
_chem_comp.id 000
_chem_comp.name "methyl hydrogen carbonate"
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type ATOMP
_chem_comp.formula "C2 H4 O3"
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms ?
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 2010-04-27
_chem_comp.pdbx_modified_date 2011-06-04
_chem_comp.pdbx_ambiguous_flag N
_chem_comp.pdbx_release_status REL
_chem_comp.pdbx_replaced_by ?
_chem_comp.pdbx_replaces ?
_chem_comp.formula_weight 76.051
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code 000
_chem_comp.pdbx_model_coordinates_details ?
_chem_comp.pdbx_model_coordinates_missing_flag N
_chem_comp.pdbx_ideal_coordinates_details Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag N
_chem_comp.pdbx_model_coordinates_db_code 3LIN
_chem_comp.pdbx_subcomponent_list ?
_chem_comp.pdbx_processing_site RCSB
# [cut]
data_001
_chem_comp.id 001
_chem_comp.formula "C35 H42 F2 N2 O6"
_chem_comp.formula_weight 624.715
# [cut]
data_002
_chem_comp.id 002
_chem_comp.formula "C23 H35 N3 O6"
_chem_comp.formula_weight 449.541
# [cut]
data_AL
_chem_comp.id AL
_chem_comp.name "ALUMINUM ION"
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type HETAI
_chem_comp.formula Al
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms ?
_chem_comp.pdbx_formal_charge 3
_chem_comp.pdbx_initial_date 1999-07-08
_chem_comp.pdbx_modified_date 2011-06-04
_chem_comp.pdbx_ambiguous_flag N
_chem_comp.pdbx_release_status REL
_chem_comp.pdbx_replaced_by ?
_chem_comp.pdbx_replaces ?
_chem_comp.formula_weight 26.982
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code AL
_chem_comp.pdbx_model_coordinates_details ?
_chem_comp.pdbx_model_coordinates_missing_flag N
_chem_comp.pdbx_ideal_coordinates_details ?
_chem_comp.pdbx_ideal_coordinates_missing_flag N
_chem_comp.pdbx_model_coordinates_db_code ?
_chem_comp.pdbx_subcomponent_list ?
_chem_comp.pdbx_processing_site RCSB
_chem_comp_atom.comp_id AL
_chem_comp_atom.atom_id AL
_chem_comp_atom.alt_atom_id AL
_chem_comp_atom.type_symbol AL
_chem_comp_atom.charge 3
_chem_comp_atom.pdbx_align 0
_chem_comp_atom.pdbx_aromatic_flag N
_chem_comp_atom.pdbx_leaving_atom_flag N
_chem_comp_atom.pdbx_stereo_config N
_chem_comp_atom.model_Cartn_x 0.000
_chem_comp_atom.model_Cartn_y 0.000
_chem_comp_atom.model_Cartn_z 0.000
_chem_comp_atom.pdbx_model_Cartn_x_ideal 0.000
_chem_comp_atom.pdbx_model_Cartn_y_ideal 0.000
_chem_comp_atom.pdbx_model_Cartn_z_ideal 0.000
_chem_comp_atom.pdbx_component_atom_id AL
_chem_comp_atom.pdbx_component_comp_id AL
_chem_comp_atom.pdbx_ordinal 1
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
AL SMILES ACDLabs 10.04 "[Al+3]"
AL SMILES_CANONICAL CACTVS 3.341 "[Al+3]"
AL SMILES CACTVS 3.341 "[Al+3]"
AL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[Al+3]"
AL SMILES "OpenEye OEToolkits" 1.5.0 "[Al+3]"
AL InChI InChI 1.03 InChI=1S/Al/q+3
AL InChIKey InChI 1.03 REDXJYDRNCIFBQ-UHFFFAOYSA-N
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
AL "SYSTEMATIC NAME" ACDLabs 10.04 aluminum
AL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "aluminum(+3) cation"
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
AL "Create component" 1999-07-08 RCSB
AL "Modify descriptor" 2011-06-04 RCSB
data_MSE
#
_chem_comp.id MSE
_chem_comp.name SELENOMETHIONINE
_chem_comp.type "L-PEPTIDE LINKING"
_chem_comp.pdbx_type ATOMP
_chem_comp.formula "C5 H11 N O2 Se"
_chem_comp.mon_nstd_parent_comp_id MET
_chem_comp.pdbx_synonyms ?
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 1999-07-08
_chem_comp.pdbx_modified_date 2011-06-04
_chem_comp.pdbx_ambiguous_flag N
_chem_comp.pdbx_release_status REL
_chem_comp.pdbx_replaced_by ?
_chem_comp.pdbx_replaces ?
_chem_comp.formula_weight 196.106
_chem_comp.one_letter_code M
_chem_comp.three_letter_code MSE
_chem_comp.pdbx_model_coordinates_details ?
_chem_comp.pdbx_model_coordinates_missing_flag N
_chem_comp.pdbx_ideal_coordinates_details ?
_chem_comp.pdbx_ideal_coordinates_missing_flag N
_chem_comp.pdbx_model_coordinates_db_code ?
_chem_comp.pdbx_subcomponent_list ?
_chem_comp.pdbx_processing_site RCSB
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
MSE N N N 0 1 N N N 11.285 -7.474 19.929 1.869 0.121 -1.981 N MSE 1
MSE CA CA C 0 1 N N S 10.307 -8.472 19.503 0.520 -0.459 -1.960 CA MSE 2
MSE C C C 0 1 N N N 8.897 -8.150 19.998 -0.232 -0.028 -3.192 C MSE 3
MSE O O O 0 1 N N N 8.742 -7.166 20.755 0.011 1.037 -3.706 O MSE 4
MSE OXT OXT O 0 1 N Y N 7.964 -8.893 19.623 -1.173 -0.828 -3.717 OXT MSE 5
MSE CB CB C 0 1 N N N 10.721 -9.857 20.004 -0.222 0.023 -0.713 CB MSE 6
MSE CG CG C 0 1 N N N 12.078 -10.319 19.497 0.541 -0.414 0.538 CG MSE 7
MSE SE SE SE 0 0 N N N 12.537 -11.948 20.120 -0.410 0.204 2.135 SE MSE 8
MSE CE CE C 0 1 N N N 13.416 -11.501 21.616 0.876 -0.552 3.405 CE MSE 9
MSE H 1HN H 0 1 N N N 12.225 -7.688 19.598 1.753 1.123 -1.999 H MSE 10
MSE HN2 2HN H 0 1 N Y N 11.269 -7.351 20.941 2.297 -0.105 -1.096 HN2 MSE 11
MSE HA HA H 0 1 N N N 10.286 -8.458 18.388 0.593 -1.547 -1.940 HA MSE 12
MSE HXT HXT H 0 1 N Y N 7.087 -8.692 19.930 -1.656 -0.551 -4.508 HXT MSE 13
MSE HB2 1HB H 0 1 N N N 10.685 -9.896 21.117 -1.223 -0.408 -0.696 HB2 MSE 14
MSE HB3 2HB H 0 1 N N N 9.935 -10.611 19.762 -0.296 1.110 -0.732 HB3 MSE 15
MSE HG2 1HG H 0 1 N N N 12.119 -10.290 18.383 1.542 0.016 0.521 HG2 MSE 16
MSE HG3 2HG H 0 1 N N N 12.867 -9.566 19.726 0.614 -1.501 0.557 HG3 MSE 17
MSE HE1 1HE H 0 1 N N N 13.699 -12.508 22.001 0.554 -0.332 4.423 HE1 MSE 18
MSE HE2 2HE H 0 1 N N N 14.258 -10.783 21.481 0.931 -1.632 3.267 HE2 MSE 19
MSE HE3 3HE H 0 1 N N N 12.852 -10.855 22.329 1.858 -0.113 3.231 HE3 MSE 20
#
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
MSE N CA SING N N 1
MSE N H SING N N 2
MSE N HN2 SING N N 3
MSE CA C SING N N 4
MSE CA CB SING N N 5
MSE CA HA SING N N 6
MSE C O DOUB N N 7
MSE C OXT SING N N 8
MSE OXT HXT SING N N 9
MSE CB CG SING N N 10
MSE CB HB2 SING N N 11
MSE CB HB3 SING N N 12
MSE CG SE SING N N 13
MSE CG HG2 SING N N 14
MSE CG HG3 SING N N 15
MSE SE CE SING N N 16
MSE CE HE1 SING N N 17
MSE CE HE2 SING N N 18
MSE CE HE3 SING N N 19
#
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
MSE SMILES ACDLabs 10.04 "O=C(O)C(N)CC[Se]C"
MSE SMILES_CANONICAL CACTVS 3.341 "C[Se]CC[C@H](N)C(O)=O"
MSE SMILES CACTVS 3.341 "C[Se]CC[CH](N)C(O)=O"
MSE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[Se]CC[C@@H](C(=O)O)N"
MSE SMILES "OpenEye OEToolkits" 1.5.0 "C[Se]CCC(C(=O)O)N"
MSE InChI InChI 1.03 "InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1"
MSE InChIKey InChI 1.03 RJFAYQIBOAGBLC-BYPYZUCNSA-N
#
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
MSE "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-amino-4-(methylselanyl)butanoic acid"
MSE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-4-methylselanyl-butanoic acid"
#
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
MSE "Create component" 1999-07-08 RCSB
MSE "Modify descriptor" 2011-06-04 RCSB
#
data_X12
#
_chem_comp.id X12
_chem_comp.name
"2-[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-amino-5-carbamimidamido-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]ethanoic acid"
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type HETAIN
_chem_comp.formula "C96 H153 N31 O25"
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms ?
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 2008-06-11
_chem_comp.pdbx_modified_date 2011-06-04
_chem_comp.pdbx_ambiguous_flag N
_chem_comp.pdbx_release_status REL
_chem_comp.pdbx_replaced_by ?
_chem_comp.pdbx_replaces ?
_chem_comp.formula_weight 2141.435
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code X12
_chem_comp.pdbx_model_coordinates_details ?
_chem_comp.pdbx_model_coordinates_missing_flag N
_chem_comp.pdbx_ideal_coordinates_details Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag N
_chem_comp.pdbx_model_coordinates_db_code 3D6G
_chem_comp.pdbx_subcomponent_list ?
_chem_comp.pdbx_processing_site PDBJ
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
X12 NCG NCG N 0 1 N N N -10.368 55.629 101.189 17.790 -2.521 5.348 NCG X12 1
X12 CCF CCF C 0 1 N N N -10.380 56.721 100.431 16.762 -3.288 4.854 CCF X12 2
X12 NCH NCH N 0 1 N N N -9.854 57.850 100.905 15.995 -3.955 5.670 NCH X12 3
X12 NCE NCE N 0 1 N N N -10.918 56.662 99.210 16.543 -3.352 3.498 NCE X12 4
X12 CCD CCD C 0 1 N N N -10.964 57.828 98.312 15.447 -4.169 2.970 CCD X12 5
X12 CCC CCC C 0 1 N N N -9.824 57.719 97.293 15.423 -4.066 1.444 CCC X12 6
X12 CCB CCB C 0 1 N N N -8.523 58.329 97.847 14.279 -4.920 0.893 CCB X12 7
X12 CCA CCA C 0 1 N N R -7.610 58.918 96.754 14.255 -4.817 -0.633 CCA X12 8
X12 NBZ NBZ N 0 1 N N N -7.103 57.839 95.889 15.481 -5.409 -1.183 NBZ X12 9
X12 CCI CCI C 0 1 N N N -8.346 59.993 95.919 13.056 -5.557 -1.168 CCI X12 10
X12 OCJ OCJ O 0 1 N N N -9.084 60.824 96.459 13.185 -6.674 -1.620 OCJ X12 11
X12 NBS NBS N 0 1 N N N -8.110 59.939 94.604 11.840 -4.976 -1.143 NBS X12 12
X12 CBT CBT C 0 1 N N R -8.711 60.883 93.636 10.674 -5.696 -1.662 CBT X12 13
X12 CBU CBU C 0 1 N N R -9.097 60.231 92.284 10.580 -5.489 -3.175 CBU X12 14
X12 CBW CBW C 0 1 N N N -9.111 58.698 92.338 10.523 -3.991 -3.483 CBW X12 15
X12 OBV OBV O 0 1 N N N -10.383 60.728 91.884 11.727 -6.062 -3.807 OBV X12 16
X12 CBX CBX C 0 1 N N N -7.823 62.155 93.477 9.425 -5.169 -1.005 CBX X12 17
X12 OBY OBY O 0 1 N N N -8.322 63.233 93.794 9.440 -4.091 -0.450 OBY X12 18
X12 NBG NBG N 0 1 N N N -6.545 62.117 93.039 8.290 -5.897 -1.033 NBG X12 19
X12 CBH CBH C 0 1 N N R -5.624 61.043 92.564 7.107 -5.437 -0.303 CBH X12 20
X12 CBI CBI C 0 1 N N N -5.590 59.772 93.445 6.219 -6.636 0.036 CBI X12 21
X12 CBJ CBJ C 0 1 Y N N -4.818 58.561 92.863 6.948 -7.546 0.991 CBJ X12 22
X12 CBK CBK C 0 1 Y N N -4.345 58.526 91.544 6.821 -7.360 2.355 CBK X12 23
X12 CBL CBL C 0 1 Y N N -3.652 57.407 91.077 7.488 -8.193 3.232 CBL X12 24
X12 CBM CBM C 0 1 Y N N -3.428 56.316 91.919 8.286 -9.217 2.743 CBM X12 25
X12 OBN OBN O 0 1 N N N -2.750 55.221 91.462 8.943 -10.039 3.604 OBN X12 26
X12 CBO CBO C 0 1 Y N N -3.898 56.345 93.232 8.411 -9.403 1.374 CBO X12 27
X12 CBP CBP C 0 1 Y N N -4.589 57.463 93.699 7.737 -8.570 0.501 CBP X12 28
X12 CBQ CBQ C 0 1 N N N -4.218 61.693 92.505 6.334 -4.466 -1.158 CBQ X12 29
X12 OBR OBR O 0 1 N N N -3.230 61.136 92.995 6.733 -4.186 -2.269 OBR X12 30
X12 NAX NAX N 0 1 N N N -4.194 62.888 91.895 5.200 -3.909 -0.689 NAX X12 31
X12 CAY CAY C 0 1 N N S -2.995 63.739 91.691 4.449 -2.965 -1.521 CAY X12 32
X12 CBE CBE C 0 1 N N N -2.037 63.121 90.654 4.020 -3.648 -2.793 CBE X12 33
X12 OBF OBF O 0 1 N N N -1.958 61.898 90.502 4.590 -4.652 -3.164 OBF X12 34
X12 NAO NAO N 0 1 N N N -1.327 64.040 89.987 3.003 -3.143 -3.519 NAO X12 35
X12 CAP CAP C 0 1 N N S -0.307 63.837 88.921 2.586 -3.807 -4.757 CAP X12 36
X12 CAV CAV C 0 1 N N N 0.180 62.365 88.751 3.446 -3.330 -5.898 CAV X12 37
X12 OAW OAW O 0 1 N N N 0.219 61.839 87.641 4.322 -2.515 -5.697 OAW X12 38
X12 NX1 NX1 N 0 1 N N N 0.543 61.722 89.856 3.243 -3.808 -7.141 NX1 X12 39
X12 CXA CXA C 0 1 N N N 1.013 60.321 89.832 4.080 -3.344 -8.251 CXA X12 40
X12 CX CX C 0 1 N N N 2.547 60.266 89.842 3.650 -4.028 -9.524 CX X12 41
X12 OXT OXT O 0 1 N N N 3.083 59.566 90.734 2.739 -4.821 -9.506 OXT X12 42
X12 OX OX O 0 1 N N N 3.154 60.921 88.962 4.280 -3.755 -10.677 OX X12 43
X12 CAQ CAQ C 0 1 N N N 0.866 64.806 89.192 1.122 -3.471 -5.047 CAQ X12 44
X12 CAR CAR C 0 1 N N N 0.832 66.014 88.228 0.235 -4.065 -3.950 CAR X12 45
X12 CAS CAS C 0 1 N N N 0.716 67.394 88.943 -1.229 -3.729 -4.240 CAS X12 46
X12 CAT CAT C 0 1 N N N 0.305 67.202 90.428 -2.116 -4.322 -3.144 CAT X12 47
X12 NAU NAU N 0 1 N N N 0.620 68.411 91.248 -3.518 -4.000 -3.422 NAU X12 48
X12 CAZ CAZ C 0 1 N N N -2.218 63.997 92.994 5.337 -1.766 -1.860 CAZ X12 49
X12 CBA CBA C 0 1 N N N -2.974 64.873 94.001 5.671 -0.999 -0.578 CBA X12 50
X12 CBB CBB C 0 1 N N N -2.041 65.432 95.095 6.559 0.199 -0.917 CBB X12 51
X12 CBC CBC C 0 1 N N N -1.047 64.393 95.649 6.892 0.966 0.364 CBC X12 52
X12 NBD NBD N 0 1 N N N -1.514 63.868 96.948 7.742 2.114 0.039 NBD X12 53
X12 CDD CDD C 0 1 N N N -0.902 62.875 97.611 8.164 2.939 1.018 CDD X12 54
X12 ODE ODE O 0 1 N N N 0.115 62.294 97.217 7.840 2.730 2.168 ODE X12 55
X12 CCU CCU C 0 1 N N R -1.546 62.471 98.955 9.038 4.120 0.684 CCU X12 56
X12 CCV CCV C 0 1 N N N -2.317 63.661 99.555 8.299 5.044 -0.285 CCV X12 57
X12 CCW CCW C 0 1 Y N N -1.724 64.074 100.904 9.217 6.159 -0.715 CCW X12 58
X12 CCX CCX C 0 1 Y N N -2.361 63.691 102.085 10.014 6.005 -1.834 CCX X12 59
X12 CCY CCY C 0 1 Y N N -1.820 64.061 103.318 10.856 7.025 -2.230 CCY X12 60
X12 CCZ CCZ C 0 1 Y N N -0.645 64.814 103.372 10.902 8.207 -1.503 CCZ X12 61
X12 ODA ODA O 0 1 N N N -0.122 65.170 104.576 11.729 9.212 -1.891 ODA X12 62
X12 CDB CDB C 0 1 Y N N -0.007 65.199 102.191 10.101 8.359 -0.381 CDB X12 63
X12 CDC CDC C 0 1 Y N N -0.548 64.827 100.957 9.256 7.338 0.008 CDC X12 64
X12 NCT NCT N 0 1 N N N -2.445 61.301 98.792 9.358 4.853 1.911 NCT X12 65
X12 CDK CDK C 0 1 N N N -2.243 60.033 99.211 10.476 5.603 1.977 CDK X12 66
X12 ODL ODL O 0 1 N N N -3.077 59.147 99.015 11.218 5.670 1.019 ODL X12 67
X12 CDG CDG C 0 1 N N R -0.929 59.667 99.957 10.805 6.358 3.239 CDG X12 68
X12 CDH CDH C 0 1 N N R -0.913 60.258 101.399 10.953 5.371 4.399 CDH X12 69
X12 CDJ CDJ C 0 1 N N N -2.068 59.756 102.286 11.287 6.138 5.680 CDJ X12 70
X12 ODI ODI O 0 1 N N N 0.342 59.998 102.036 9.729 4.657 4.576 ODI X12 71
X12 NDF NDF N 0 1 N N N -0.802 58.187 100.090 12.060 7.090 3.057 NDF X12 72
X12 CDV CDV C 0 1 N N N -0.411 57.253 99.205 12.310 8.192 3.792 CDV X12 73
X12 ODW ODW O 0 1 N N N -0.382 56.063 99.525 11.496 8.577 4.604 ODW X12 74
X12 CDN CDN C 0 1 N N R -0.011 57.684 97.770 13.602 8.946 3.605 CDN X12 75
X12 NDM NDM N 0 1 N N N -1.027 57.236 96.810 13.861 9.775 4.789 NDM X12 76
X12 CDO CDO C 0 1 N N N 1.360 57.108 97.352 13.495 9.841 2.369 CDO X12 77
X12 CDP CDP C 0 1 N N N 1.358 55.618 96.930 14.846 10.511 2.106 CDP X12 78
X12 CDQ CDQ C 0 1 N N N 2.387 54.812 97.748 14.739 11.406 0.871 CDQ X12 79
X12 NDR NDR N 0 1 N N N 3.670 54.677 97.019 16.032 12.048 0.619 NDR X12 80
X12 CDS CDS C 0 1 N N N 3.884 53.699 96.122 16.180 12.903 -0.447 CDS X12 81
X12 NDT NDT N 0 1 N N N 2.964 52.777 95.822 17.393 13.505 -0.682 NDT X12 82
X12 NDU NDU N 0 1 N N N 5.031 53.632 95.491 15.169 13.144 -1.234 NDU X12 83
X12 NBJ NBJ N 0 1 N N N -3.294 74.063 80.415 -16.481 -5.536 6.232 NBJ X12 84
X12 CB2 CB2 C 0 1 N N N -3.005 73.619 81.709 -16.296 -4.328 6.862 CB2 X12 85
X12 NBK NBK N 0 1 N N N -2.744 72.157 82.062 -17.316 -3.696 7.371 NBK X12 86
X12 NBH NBH N 0 1 N N N -3.075 74.637 82.634 -15.035 -3.787 6.955 NBH X12 87
X12 CBG CBG C 0 1 N N N -2.759 74.206 84.112 -13.889 -4.498 6.383 CBG X12 88
X12 CBF CBF C 0 1 N N N -2.545 75.477 84.945 -12.615 -3.686 6.622 CBF X12 89
X12 CB3 CB3 C 0 1 N N N -2.600 75.183 86.450 -11.417 -4.428 6.025 CB3 X12 90
X12 CBD CBD C 0 1 N N R -3.564 76.146 87.162 -10.143 -3.616 6.264 CBD X12 91
X12 NBC NBC N 0 1 N N N -4.339 75.416 88.181 -9.873 -3.542 7.706 NBC X12 92
X12 CB1 CB1 C 0 1 N N N -2.785 77.377 87.715 -8.984 -4.285 5.570 CB1 X12 93
X12 OBM OBM O 0 1 N N N -2.563 78.311 86.944 -8.214 -4.975 6.204 OBM X12 94
X12 NAV NAV N 0 1 N N N -2.353 77.420 88.994 -8.803 -4.116 4.245 NAV X12 95
X12 CAW CAW C 0 1 N N R -2.501 76.433 90.096 -7.676 -4.766 3.571 CAW X12 96
X12 CAX CAX C 0 1 N N R -2.070 77.082 91.432 -6.429 -3.891 3.705 CAX X12 97
X12 CA5 CA5 C 0 1 N N N -0.700 77.775 91.363 -6.064 -3.744 5.183 CA5 X12 98
X12 OAY OAY O 0 1 N N N -3.072 78.006 91.867 -5.342 -4.501 3.005 OAY X12 99
X12 CB4 CB4 C 0 1 N N N -1.710 75.130 89.834 -8.005 -4.953 2.112 CB4 X12 100
X12 OBB OBB O 0 1 N N N -0.664 75.141 89.184 -8.836 -4.248 1.582 OBB X12 101
X12 NAJ NAJ N 0 1 N N N -2.268 74.033 90.362 -7.374 -5.906 1.397 NAJ X12 102
X12 CAK CAK C 0 1 N N R -1.734 72.654 90.250 -7.628 -6.031 -0.041 CAK X12 103
X12 CAL CAL C 0 1 N N N -2.724 71.693 90.932 -7.335 -7.464 -0.487 CAL X12 104
X12 CAM CAM C 0 1 Y N N -3.728 71.075 89.949 -8.310 -8.405 0.173 CAM X12 105
X12 CAN CAN C 0 1 Y N N -3.904 69.687 89.908 -9.510 -8.703 -0.447 CAN X12 106
X12 CAO CAO C 0 1 Y N N -4.821 69.121 89.017 -10.405 -9.564 0.157 CAO X12 107
X12 CA1 CA1 C 0 1 Y N N -5.562 69.950 88.170 -10.099 -10.132 1.385 CA1 X12 108
X12 OAQ OAQ O 0 1 N N N -6.464 69.427 87.294 -10.978 -10.980 1.981 OAQ X12 109
X12 CA2 CA2 C 0 1 Y N N -5.382 71.329 88.219 -8.895 -9.832 2.004 CA2 X12 110
X12 CA3 CA3 C 0 1 Y N N -4.471 71.894 89.102 -8.000 -8.974 1.395 CA3 X12 111
X12 CA4 CA4 C 0 1 N N N -0.342 72.487 90.892 -6.735 -5.078 -0.793 CA4 X12 112
X12 OAU OAU O 0 1 N N N 0.263 73.457 91.352 -5.963 -4.365 -0.188 OAU X12 113
X12 N N N 0 1 N N N 0.115 71.225 90.891 -6.795 -5.018 -2.138 N X12 114
X12 CA CA C 0 1 N N S 1.412 70.774 91.442 -5.927 -4.092 -2.870 CA X12 115
X12 C C C 0 1 N N N 1.627 69.277 91.105 -4.485 -4.423 -2.584 C X12 116
X12 O O O 0 1 N N N 2.716 68.881 90.680 -4.195 -5.070 -1.600 O X12 117
X12 CB CB C 0 1 N N N 1.424 70.975 92.965 -6.220 -2.658 -2.423 CB X12 118
X12 CAD CAD C 0 1 N N N 2.397 72.084 93.403 -7.647 -2.280 -2.826 CAD X12 119
X12 CAE CAE C 0 1 N N N 1.729 73.103 94.348 -7.939 -0.846 -2.379 CAE X12 120
X12 CAF CAF C 0 1 N N N 1.739 72.656 95.822 -9.366 -0.468 -2.781 CAF X12 121
X12 NAG NAG N 0 1 N N N 0.348 72.624 96.315 -9.646 0.905 -2.353 NAG X12 122
X12 CCG CCG C 0 1 N N N -0.203 71.639 97.035 -10.850 1.456 -2.603 CCG X12 123
X12 OCH OCH O 0 1 N N N 0.388 70.621 97.400 -11.702 0.816 -3.182 OCH X12 124
X12 CB5 CB5 C 0 1 N N R -1.684 71.872 97.399 -11.138 2.869 -2.163 CB5 X12 125
X12 CBY CBY C 0 1 N N N -2.453 72.333 96.139 -10.149 3.824 -2.833 CBY X12 126
X12 CBZ CBZ C 0 1 Y N N -2.443 73.869 96.007 -10.357 5.218 -2.300 CBZ X12 127
X12 CC6 CC6 C 0 1 Y N N -3.128 74.679 96.922 -9.656 5.643 -1.186 CC6 X12 128
X12 CC2 CC2 C 0 1 Y N N -3.106 76.068 96.786 -9.846 6.920 -0.696 CC2 X12 129
X12 CC3 CC3 C 0 1 Y N N -2.399 76.648 95.734 -10.739 7.777 -1.322 CC3 X12 130
X12 OCD OCD O 0 1 N N N -2.370 77.998 95.588 -10.927 9.034 -0.841 OCD X12 131
X12 CCE CCE C 0 1 Y N N -1.714 75.847 94.823 -11.440 7.349 -2.439 CCE X12 132
X12 CC1 CC1 C 0 1 Y N N -1.736 74.460 94.958 -11.244 6.072 -2.929 CC1 X12 133
X12 NBW NBW N 0 1 N N N -2.274 70.642 98.002 -12.505 3.231 -2.548 NBW X12 134
X12 CCN CCN C 0 1 N N N -3.443 70.527 98.671 -13.166 4.188 -1.867 CCN X12 135
X12 OCO OCO O 0 1 N N N -3.833 69.455 99.136 -12.630 4.749 -0.935 OCO X12 136
X12 CCJ CCJ C 0 1 N N R -4.330 71.790 98.823 -14.571 4.561 -2.264 CCJ X12 137
X12 CCK CCK C 0 1 N N R -5.646 71.589 98.046 -15.476 3.333 -2.148 CCK X12 138
X12 CCM CCM C 0 1 N N N -6.288 72.929 97.680 -16.903 3.711 -2.551 CCM X12 139
X12 OCL OCL O 0 1 N N N -5.430 70.790 96.876 -14.994 2.303 -3.014 OCL X12 140
X12 NCI NCI N 0 1 N N N -4.674 72.067 100.240 -15.065 5.616 -1.376 NCI X12 141
X12 CC5 CC5 C 0 1 N N N -3.958 72.789 101.114 -16.035 6.452 -1.798 CC5 X12 142
X12 OCZ OCZ O 0 1 N N N -4.328 72.973 102.275 -16.498 6.330 -2.912 OCZ X12 143
X12 CCQ CCQ C 0 1 N N R -2.620 73.375 100.620 -16.543 7.538 -0.885 CCQ X12 144
X12 NCP NCP N 0 1 N N N -1.519 72.650 101.270 -17.864 7.985 -1.344 NCP X12 145
X12 CCR CCR C 0 1 N N N -2.524 74.877 100.939 -15.569 8.719 -0.905 CCR X12 146
X12 CCS CCS C 0 1 N N N -1.483 75.573 100.050 -16.018 9.768 0.114 CCS X12 147
X12 CCT CCT C 0 1 N N N -0.566 76.497 100.857 -15.045 10.948 0.093 CCT X12 148
X12 NCU NCU N 0 1 N N N 0.506 75.720 101.509 -15.475 11.953 1.069 NCU X12 149
X12 CC4 CC4 C 0 1 N N N 0.537 75.566 102.837 -14.750 13.110 1.230 CC4 X12 150
X12 NCX NCX N 0 1 N N N -0.404 76.107 103.609 -15.154 14.052 2.145 NCX X12 151
X12 NCW NCW N 0 1 N N N 1.516 74.858 103.399 -13.680 13.313 0.514 NCW X12 152
X12 HNCG HNCG H 0 0 N N N -9.936 55.819 102.071 17.945 -2.477 6.305 HNCG X12 153
X12 HNCA HNCA H 0 0 N N N -10.739 54.741 100.916 18.364 -2.029 4.741 HNCA X12 154
X12 HNCH HNCH H 0 0 N N N -9.933 58.584 100.230 15.270 -4.496 5.321 HNCH X12 155
X12 HNCE HNCE H 0 0 N N N -11.303 55.795 98.894 17.114 -2.856 2.891 HNCE X12 156
X12 HCD HCD H 0 1 N N N -11.929 57.851 97.785 15.597 -5.209 3.262 HCD X12 157
X12 HCDA HCDA H 0 0 N N N -10.851 58.752 98.898 14.500 -3.811 3.374 HCDA X12 158
X12 HCC HCC H 0 1 N N N -9.651 56.657 97.064 15.274 -3.027 1.152 HCC X12 159
X12 HCCA HCCA H 0 0 N N N -10.111 58.272 96.387 16.370 -4.424 1.041 HCCA X12 160
X12 HCB HCB H 0 1 N N N -8.792 59.138 98.542 14.428 -5.959 1.185 HCB X12 161
X12 HCBA HCBA H 0 0 N N N -7.965 57.518 98.338 13.332 -4.561 1.297 HCBA X12 162
X12 HCA HCA H 0 1 N N N -6.759 59.412 97.245 14.195 -3.768 -0.925 HCA X12 163
X12 HNBZ HNBZ H 0 0 N N N -6.988 58.184 94.957 15.560 -6.382 -0.926 HNBZ X12 164
X12 HNBA HNBA H 0 0 N N N -6.222 57.519 96.237 15.520 -5.296 -2.185 HNBA X12 165
X12 HNBS HNBS H 0 0 N N N -7.499 59.227 94.258 11.736 -4.082 -0.781 HNBS X12 166
X12 HBT HBT H 0 1 N N N -9.674 61.205 94.060 10.778 -6.759 -1.447 HBT X12 167
X12 HBU HBU H 0 1 N N N -8.328 60.504 91.546 9.679 -5.972 -3.553 HBU X12 168
X12 HBW HBW H 0 1 N N N -9.114 58.295 91.315 11.425 -3.508 -3.106 HBW X12 169
X12 HBWA HBWA H 0 0 N N N -8.216 58.342 92.869 10.456 -3.844 -4.561 HBWA X12 170
X12 HBWB HBWB H 0 0 N N N -10.013 58.358 92.869 9.648 -3.555 -3.002 HBWB X12 171
X12 HOBV HOBV H 0 0 N N N -10.933 60.838 92.651 11.778 -7.024 -3.731 HOBV X12 172
X12 HNBG HNBG H 0 0 N N N -6.116 63.020 93.031 8.258 -6.725 -1.537 HNBG X12 173
X12 HBH HBH H 0 1 N N N -5.982 60.679 91.590 7.417 -4.943 0.618 HBH X12 174
X12 HBI HBI H 0 1 N N N -5.105 60.044 94.394 5.297 -6.285 0.501 HBI X12 175
X12 HBIA HBIA H 0 0 N N N -6.636 59.444 93.539 5.981 -7.181 -0.877 HBIA X12 176
X12 HBK HBK H 0 1 N N N -4.517 59.366 90.887 6.200 -6.562 2.735 HBK X12 177
X12 HBL HBL H 0 1 N N N -3.288 57.385 90.060 7.389 -8.047 4.298 HBL X12 178
X12 HOBN HOBN H 0 0 N N N -2.593 55.312 90.530 8.438 -10.822 3.863 HOBN X12 179
X12 HBO HBO H 0 1 N N N -3.727 55.503 93.886 9.031 -10.199 0.991 HBO X12 180
X12 HBP HBP H 0 1 N N N -4.951 57.481 94.716 7.831 -8.716 -0.565 HBP X12 181
X12 HNAX HNAX H 0 0 N N N -5.064 63.237 91.546 4.881 -4.133 0.199 HNAX X12 182
X12 HAY HAY H 0 1 N N N -3.376 64.702 91.319 3.569 -2.623 -0.977 HAY X12 183
X12 HNAO HNAO H 0 0 N N N -1.506 64.991 90.239 2.547 -2.340 -3.222 HNAO X12 184
X12 HAP HAP H 0 1 N N N -0.784 64.060 87.955 2.696 -4.886 -4.645 HAP X12 185
X12 HNX1 HNX1 H 0 0 N N N 0.497 62.202 90.732 2.542 -4.460 -7.302 HNX1 X12 186
X12 HXA HXA H 0 1 N N N 0.628 59.797 90.719 3.970 -2.266 -8.362 HXA X12 187
X12 HXAA HXAA H 0 0 N N N 0.646 59.839 88.914 5.123 -3.584 -8.044 HXAA X12 188
X12 HOX HOX H 0 1 N N N 4.091 60.807 89.072 3.970 -4.218 -11.467 HOX X12 189
X12 HAQ HAQ H 0 1 N N N 0.791 65.174 90.226 0.995 -2.389 -5.070 HAQ X12 190
X12 HAQA HAQA H 0 0 N N N 1.809 64.262 89.035 0.837 -3.891 -6.011 HAQA X12 191
X12 HAR HAR H 0 1 N N N 1.766 66.010 87.646 0.362 -5.147 -3.927 HAR X12 192
X12 HARA HARA H 0 0 N N N -0.066 65.900 87.603 0.520 -3.644 -2.986 HARA X12 193
X12 HAS HAS H 0 1 N N N 1.689 67.905 88.901 -1.356 -2.646 -4.264 HAS X12 194
X12 HASA HASA H 0 0 N N N -0.052 67.996 88.435 -1.514 -4.149 -5.205 HASA X12 195
X12 HAT HAT H 0 1 N N N -0.778 67.016 90.474 -1.989 -5.404 -3.120 HAT X12 196
X12 HATA HATA H 0 0 N N N 0.872 66.352 90.835 -1.831 -3.902 -2.179 HATA X12 197
X12 HNAU HNAU H 0 0 N N N -0.007 68.596 92.005 -3.750 -3.483 -4.209 HNAU X12 198
X12 HAZ HAZ H 0 1 N N N -2.018 63.026 93.470 6.259 -2.116 -2.324 HAZ X12 199
X12 HAZA HAZA H 0 0 N N N -1.299 64.537 92.721 4.810 -1.107 -2.550 HAZA X12 200
X12 HBA HBA H 0 1 N N N -3.428 65.717 93.461 4.749 -0.649 -0.114 HBA X12 201
X12 HBAA HBAA H 0 0 N N N -3.738 64.250 94.489 6.198 -1.658 0.112 HBAA X12 202
X12 HBB HBB H 0 1 N N N -1.463 66.261 94.660 7.481 -0.151 -1.382 HBB X12 203
X12 HBBA HBBA H 0 0 N N N -2.678 65.751 95.933 6.032 0.858 -1.608 HBBA X12 204
X12 HBC HBC H 0 1 N N N -0.961 63.561 94.935 5.970 1.316 0.828 HBC X12 205
X12 HBCA HBCA H 0 0 N N N -0.070 64.877 95.792 7.419 0.307 1.054 HBCA X12 206
X12 HNBD HNBD H 0 0 N N N -2.331 64.275 97.356 8.002 2.280 -0.880 HNBD X12 207
X12 HCU HCU H 0 1 N N N -0.740 62.183 99.646 9.960 3.769 0.220 HCU X12 208
X12 HCV HCV H 0 1 N N N -2.256 64.513 98.862 7.983 4.476 -1.160 HCV X12 209
X12 HCVA HCVA H 0 0 N N N -3.364 63.360 99.709 7.424 5.464 0.211 HCVA X12 210
X12 HCX HCX H 0 1 N N N -3.270 63.110 102.045 9.977 5.085 -2.399 HCX X12 211
X12 HCY HCY H 0 1 N N N -2.312 63.764 104.233 11.479 6.904 -3.103 HCY X12 212
X12 HODA HODA H 0 0 N N N 0.821 65.253 104.500 11.326 9.838 -2.507 HODA X12 213
X12 HDB HDB H 0 1 N N N 0.901 65.782 102.231 10.135 9.278 0.186 HDB X12 214
X12 HDC HDC H 0 1 N N N -0.056 65.122 100.042 8.629 7.458 0.879 HDC X12 215
X12 HNCT HNCT H 0 0 N N N -3.306 61.473 98.313 8.765 4.799 2.677 HNCT X12 216
X12 HDG HDG H 0 1 N N N -0.100 60.084 99.366 10.002 7.062 3.461 HDG X12 217
X12 HDH HDH H 0 1 N N N -1.056 61.342 101.282 11.755 4.668 4.177 HDH X12 218
X12 HDJ HDJ H 0 1 N N N -1.712 59.636 103.320 10.484 6.841 5.902 HDJ X12 219
X12 HDJA HDJA H 0 0 N N N -2.891 60.486 102.264 11.393 5.435 6.507 HDJA X12 220
X12 HDJB HDJB H 0 0 N N N -2.426 58.787 101.908 12.221 6.683 5.545 HDJB X12 221
X12 HODI HODI H 0 0 N N N 1.025 59.940 101.379 8.969 5.221 4.777 HODI X12 222
X12 HNDF HNDF H 0 0 N N N -1.050 57.828 100.990 12.712 6.783 2.408 HNDF X12 223
X12 HDN HDN H 0 1 N N N 0.061 58.782 97.769 14.420 8.238 3.471 HDN X12 224
X12 HNDM HNDM H 0 0 N N N -1.905 57.134 97.277 13.116 10.440 4.935 HNDM X12 225
X12 HNDA HNDA H 0 0 N N N -1.115 57.912 96.078 13.999 9.202 5.609 HNDA X12 226
X12 HDO HDO H 0 1 N N N 1.717 57.695 96.493 13.216 9.237 1.506 HDO X12 227
X12 HDOA HDOA H 0 0 N N N 2.002 57.172 98.243 12.737 10.606 2.538 HDOA X12 228
X12 HDP HDP H 0 1 N N N 0.356 55.199 97.103 15.125 11.115 2.970 HDP X12 229
X12 HDPA HDPA H 0 0 N N N 1.627 55.554 95.865 15.604 9.746 1.937 HDPA X12 230
X12 HDQ HDQ H 0 1 N N N 2.572 55.333 98.699 14.460 10.802 0.007 HDQ X12 231
X12 HDQA HDQA H 0 0 N N N 1.980 53.805 97.924 13.981 12.171 1.040 HDQA X12 232
X12 HNDR HNDR H 0 0 N N N 4.401 55.335 97.200 16.784 11.869 1.205 HNDR X12 233
X12 HNDT HNDT H 0 0 N N N 3.310 52.138 95.135 18.145 13.326 -0.097 HNDT X12 234
X12 HNDB HNDB H 0 0 N N N 2.052 52.733 96.230 17.497 14.109 -1.434 HNDB X12 235
X12 HNDU HNDU H 0 0 N N N 5.643 54.367 95.784 14.313 12.719 -1.067 HNDU X12 236
X12 HNBJ HNBJ H 0 0 N N N -3.293 73.268 79.808 -17.370 -5.918 6.166 HNBJ X12 237
X12 HNBB HNBB H 0 0 N N N -3.470 75.009 80.144 -15.722 -6.007 5.853 HNBB X12 238
X12 HNBK HNBK H 0 0 N N N -2.563 72.104 83.044 -17.185 -2.844 7.816 HNBK X12 239
X12 HNBH HNBH H 0 0 N N N -3.309 75.577 82.385 -14.905 -2.935 7.400 HNBH X12 240
X12 HBG HBG H 0 1 N N N -3.600 73.627 84.521 -13.793 -5.474 6.859 HBG X12 241
X12 HBGA HBGA H 0 0 N N N -1.857 73.577 84.140 -14.041 -4.629 5.312 HBGA X12 242
X12 HBF HBF H 0 1 N N N -1.558 75.897 84.702 -12.711 -2.710 6.147 HBF X12 243
X12 HBFA HBFA H 0 0 N N N -3.349 76.187 84.703 -12.463 -3.555 7.694 HBFA X12 244
X12 HB3 HB3 H 0 1 N N N -2.949 74.151 86.601 -11.321 -5.405 6.500 HB3 X12 245
X12 HB3A HB3A H 0 0 N N N -1.593 75.317 86.872 -11.569 -4.560 4.953 HB3A X12 246
X12 HBD HBD H 0 1 N N N -4.298 76.551 86.450 -10.273 -2.610 5.866 HBD X12 247
X12 HNBC HNBC H 0 0 N N N -3.764 75.251 88.982 -9.749 -4.463 8.099 HNBC X12 248
X12 HNBE HNBE H 0 0 N N N -5.134 75.960 88.448 -9.073 -2.957 7.894 HNBE X12 249
X12 HNAV HNAV H 0 0 N N N -1.853 78.250 89.240 -9.419 -3.564 3.738 HNAV X12 250
X12 HAW HAW H 0 1 N N N -3.561 76.146 90.152 -7.490 -5.737 4.029 HAW X12 251
X12 HAX HAX H 0 1 N N N -1.964 76.265 92.161 -6.628 -2.907 3.280 HAX X12 252
X12 HA5 HA5 H 0 1 N N N -0.425 77.941 90.311 -5.979 -4.732 5.636 HA5 X12 253
X12 HA5A HA5A H 0 0 N N N -0.752 78.742 91.885 -5.113 -3.220 5.273 HA5A X12 254
X12 HA5B HA5B H 0 0 N N N 0.057 77.138 91.844 -6.842 -3.176 5.694 HA5B X12 255
X12 HOAY HOAY H 0 0 N N N -2.937 78.211 92.785 -4.516 -3.999 3.047 HOAY X12 256
X12 HNAJ HNAJ H 0 0 N N N -3.117 74.154 90.876 -6.752 -6.509 1.834 HNAJ X12 257
X12 HAK HAK H 0 1 N N N -1.619 72.428 89.180 -8.671 -5.792 -0.247 HAK X12 258
X12 HAL HAL H 0 1 N N N -2.151 70.879 91.399 -7.438 -7.536 -1.570 HAL X12 259
X12 HALA HALA H 0 0 N N N -3.296 72.274 91.670 -6.319 -7.734 -0.201 HALA X12 260
X12 HAN HAN H 0 1 N N N -3.330 69.052 90.566 -9.747 -8.260 -1.403 HAN X12 261
X12 HAO HAO H 0 1 N N N -4.956 68.050 88.983 -11.343 -9.796 -0.327 HAO X12 262
X12 HOAQ HOAQ H 0 0 N N N -7.298 69.305 87.732 -10.852 -11.909 1.742 HOAQ X12 263
X12 HA2 HA2 H 0 1 N N N -5.957 71.967 87.564 -8.655 -10.273 2.961 HA2 X12 264
X12 HA3 HA3 H 0 1 N N N -4.339 72.965 89.132 -7.062 -8.741 1.876 HA3 X12 265
X12 HN HN H 0 1 N N N -0.473 70.528 90.482 -7.413 -5.589 -2.622 HN X12 266
X12 HA HA H 0 1 N N N 2.225 71.365 90.995 -6.116 -4.185 -3.939 HA X12 267
X12 HB HB H 0 1 N N N 0.410 71.253 93.288 -6.117 -2.587 -1.340 HB X12 268
X12 HBE HBE H 0 1 N N N 1.757 70.033 93.426 -5.515 -1.978 -2.901 HBE X12 269
X12 HAD HAD H 0 1 N N N 3.244 71.620 93.930 -7.749 -2.351 -3.908 HAD X12 270
X12 HADA HADA H 0 0 N N N 2.727 72.622 92.502 -8.351 -2.960 -2.348 HADA X12 271
X12 HAE HAE H 0 1 N N N 2.276 74.054 94.272 -7.836 -0.775 -1.296 HAE X12 272
X12 HAEA HAEA H 0 0 N N N 0.678 73.200 94.039 -7.234 -0.166 -2.856 HAEA X12 273
X12 HAF HAF H 0 1 N N N 2.185 71.654 95.903 -9.469 -0.539 -3.864 HAF X12 274
X12 HAFA HAFA H 0 0 N N N 2.334 73.360 96.423 -10.071 -1.148 -2.304 HAFA X12 275
X12 HNAG HNAG H 0 0 N N N -0.233 73.406 96.092 -8.965 1.418 -1.890 HNAG X12 276
X12 HB5 HB5 H 0 1 N N N -1.763 72.666 98.156 -11.035 2.940 -1.080 HB5 X12 277
X12 HBY HBY H 0 1 N N N -1.974 71.897 95.250 -9.130 3.501 -2.618 HBY X12 278
X12 HBYA HBYA H 0 0 N N N -3.497 71.998 96.226 -10.312 3.819 -3.911 HBYA X12 279
X12 HC6 HC6 H 0 1 N N N -3.675 74.227 97.736 -8.961 4.975 -0.699 HC6 X12 280
X12 HC2 HC2 H 0 1 N N N -3.634 76.691 97.493 -9.299 7.251 0.175 HC2 X12 281
X12 HOCD HOCD H 0 0 N N N -2.363 78.409 96.444 -10.332 9.694 -1.223 HOCD X12 282
X12 HCE HCE H 0 1 N N N -1.165 76.301 94.011 -12.137 8.014 -2.928 HCE X12 283
X12 HC1 HC1 H 0 1 N N N -1.205 73.841 94.250 -11.786 5.740 -3.802 HC1 X12 284
X12 HNBW HNBW H 0 0 N N N -1.741 69.802 97.899 -12.933 2.783 -3.294 HNBW X12 285
X12 HCJ HCJ H 0 1 N N N -3.754 72.640 98.428 -14.575 4.920 -3.293 HCJ X12 286
X12 HCK HCK H 0 1 N N N -6.345 71.053 98.705 -15.472 2.974 -1.119 HCK X12 287
X12 HCM HCM H 0 1 N N N -6.442 73.524 98.592 -16.907 4.070 -3.580 HCM X12 288
X12 HCMA HCMA H 0 0 N N N -5.626 73.477 96.993 -17.548 2.836 -2.469 HCMA X12 289
X12 HCMB HCMB H 0 0 N N N -7.257 72.750 97.192 -17.270 4.497 -1.891 HCMB X12 290
X12 HOCL HOCL H 0 0 N N N -5.382 71.353 96.112 -14.970 2.553 -3.948 HOCL X12 291
X12 HNCI HNCI H 0 0 N N N -5.529 71.674 100.578 -14.694 5.714 -0.485 HNCI X12 292
X12 HCQ HCQ H 0 1 N N N -2.557 73.259 99.528 -16.623 7.151 0.131 HCQ X12 293
X12 HNCP HNCP H 0 0 N N N -0.790 72.485 100.606 -17.817 8.349 -2.284 HNCP X12 294
X12 HNCB HNCB H 0 0 N N N -1.162 73.196 102.028 -18.541 7.240 -1.279 HNCB X12 295
X12 HCR HCR H 0 1 N N N -3.506 75.340 100.765 -14.569 8.369 -0.650 HCR X12 296
X12 HCRA HCRA H 0 0 N N N -2.215 74.990 101.989 -15.557 9.162 -1.901 HCRA X12 297
X12 HCS HCS H 0 1 N N N -0.866 74.804 99.563 -17.019 10.117 -0.141 HCS X12 298
X12 HCSA HCSA H 0 0 N N N -2.020 76.186 99.311 -16.031 9.325 1.110 HCSA X12 299
X12 HCT HCT H 0 1 N N N -0.114 77.237 100.180 -14.045 10.599 0.349 HCT X12 300
X12 HCTA HCTA H 0 0 N N N -1.162 77.002 101.632 -15.032 11.391 -0.902 HCTA X12 301
X12 HNCU HNCU H 0 0 N N N 1.221 75.302 100.949 -16.272 11.801 1.602 HNCU X12 302
X12 HNCX HNCX H 0 0 N N N -0.234 75.898 104.572 -15.950 13.901 2.678 HNCX X12 303
X12 HNCC HNCC H 0 0 N N N -1.175 76.648 103.272 -14.642 14.869 2.259 HNCC X12 304
X12 HNCW HNCW H 0 0 N N N 2.146 74.512 102.703 -13.395 12.648 -0.132 HNCW X12 305
# [ cut ]
data_WO2
#
_chem_comp.id WO2
_chem_comp.name "OCTADECATUNGSTENYL DIPHOSPHATE"
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type HETAIN
_chem_comp.formula "O62 P2 W18"
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms ?
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 2000-01-20
_chem_comp.pdbx_modified_date 2008-10-14
_chem_comp.pdbx_ambiguous_flag Y
_chem_comp.pdbx_release_status REL
_chem_comp.pdbx_replaced_by ?
_chem_comp.pdbx_replaces ?
_chem_comp.formula_weight 4363.030
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code WO2
_chem_comp.pdbx_model_coordinates_details ?
_chem_comp.pdbx_model_coordinates_missing_flag N
_chem_comp.pdbx_ideal_coordinates_details "Corina V3.40"
_chem_comp.pdbx_ideal_coordinates_missing_flag Y
_chem_comp.pdbx_model_coordinates_db_code ?
_chem_comp.pdbx_subcomponent_list ?
_chem_comp.pdbx_processing_site RCSB
# [cut]
data_ZZZ
#
_chem_comp.id ZZZ
_chem_comp.name 6-FORMYLTETRAHYDROPTERIN
_chem_comp.type NON-POLYMER
_chem_comp.pdbx_type HETAIN
_chem_comp.formula "C7 H9 N5 O2"
_chem_comp.mon_nstd_parent_comp_id ?
_chem_comp.pdbx_synonyms "(6S)-2-AMINO-4-OXO-3,4,5,6,7,8-HEXAHYDROPTERIDINE-6-CARBALDEHYDE"
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 2006-02-21
_chem_comp.pdbx_modified_date 2011-06-04
_chem_comp.pdbx_ambiguous_flag N
_chem_comp.pdbx_release_status REL
_chem_comp.pdbx_replaced_by ?
_chem_comp.pdbx_replaces ?
_chem_comp.formula_weight 195.179
_chem_comp.one_letter_code ?
_chem_comp.three_letter_code ZZZ
_chem_comp.pdbx_model_coordinates_details ?
_chem_comp.pdbx_model_coordinates_missing_flag N
_chem_comp.pdbx_ideal_coordinates_details ?
_chem_comp.pdbx_ideal_coordinates_missing_flag N
_chem_comp.pdbx_model_coordinates_db_code 2CFI
_chem_comp.pdbx_subcomponent_list ?
_chem_comp.pdbx_processing_site RCSB
# [cut]
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