data_4xcr
_entry.id                         4xcr

_cell.entry_id                    4xcr
_cell.length_a                    70.82
_cell.length_b                    70.82
_cell.length_c                    70.01
_cell.angle_alpha                 90
_cell.angle_beta                  90
_cell.angle_gamma                 120

_symmetry.entry_id                4xcr
_symmetry.space_group_name_H-M    "P 65"
_symmetry.Int_Tables_number       170

loop_
_entity.id
_entity.type
A polymer
B polymer

loop_
_entity_poly_seq.entity_id
_entity_poly_seq.num
_entity_poly_seq.mon_id
_entity_poly_seq.hetero
A 1   ALA ?
A 2   THR ?
A 3   LYS ?
A 4   ALA ?
A 5   VAL ?
A 6   ALA ?
A 7   VAL ?
A 8   LEU ?
A 9   LYS ?
A 10  GLY ?
A 11  ASP ?
A 12  GLY ?
A 13  PRO ?
A 14  VAL ?
A 15  GLN ?
A 16  GLY ?
A 17  ILE ?
A 18  ILE ?
A 19  ASN ?
A 20  PHE ?
A 21  GLU ?
A 22  GLN ?
A 23  LYS ?
A 24  GLU ?
A 25  SER ?
A 26  ASN ?
A 27  GLY ?
A 28  PRO ?
A 29  VAL ?
A 30  LYS ?
A 31  VAL ?
A 32  TRP ?
A 33  GLY ?
A 34  SER ?
A 35  ALA ?
A 36  LYS ?
A 37  GLY ?
A 38  LEU ?
A 39  THR ?
A 40  GLU ?
A 41  GLY ?
A 42  LEU ?
A 43  HIS ?
A 44  GLY ?
A 45  PHE ?
A 46  HIS ?
A 47  VAL ?
A 48  HIS ?
A 49  GLY ?
A 50  ALA ?
A 51  GLY ?
A 52  GLY ?
A 53  ASP ?
A 54  LEU ?
A 55  GLY ?
A 56  ASN ?
A 57  VAL ?
A 58  THR ?
A 59  ALA ?
A 60  ASP ?
A 61  LYS ?
A 62  ASP ?
A 63  GLY ?
A 64  VAL ?
A 65  ALA ?
A 66  ASP ?
A 67  VAL ?
A 68  SER ?
A 69  ILE ?
A 70  GLU ?
A 71  ASP ?
A 72  SER ?
A 73  VAL ?
A 74  ILE ?
A 75  SER ?
A 76  LEU ?
A 77  SER ?
A 78  GLY ?
A 79  ASP ?
A 80  HIS ?
A 81  SER ?
A 82  ILE ?
A 83  ILE ?
A 84  GLY ?
A 85  ARG ?
A 86  THR ?
A 87  LEU ?
A 88  VAL ?
A 89  VAL ?
A 90  HIS ?
A 91  GLU ?
A 92  LYS ?
A 93  ALA ?
A 94  GLY ?
A 95  ALA ?
A 96  GLY ?
A 97  ALA ?
A 98  GLY ?
A 99  SER ?
A 100 ARG ?
A 101 LEU ?
A 102 ALA ?
A 103 SER ?
A 104 GLY ?
A 105 VAL ?
A 106 ILE ?
A 107 GLY ?
A 108 ILE ?
A 109 ALA ?
A 110 GLN ?
B 1   ALA ?
B 2   THR ?
B 3   LYS ?
B 4   ALA ?
B 5   VAL ?
B 6   ALA ?
B 7   VAL ?
B 8   LEU ?
B 9   LYS ?
B 10  GLY ?
B 11  ASP ?
B 12  GLY ?
B 13  PRO ?
B 14  VAL ?
B 15  GLN ?
B 16  GLY ?
B 17  ILE ?
B 18  ILE ?
B 19  ASN ?
B 20  PHE ?
B 21  GLU ?
B 22  GLN ?
B 23  LYS ?
B 24  GLU ?
B 25  SER ?
B 26  ASN ?
B 27  GLY ?
B 28  PRO ?
B 29  VAL ?
B 30  LYS ?
B 31  VAL ?
B 32  TRP ?
B 33  GLY ?
B 34  SER ?
B 35  ALA ?
B 36  LYS ?
B 37  GLY ?
B 38  LEU ?
B 39  THR ?
B 40  GLU ?
B 41  GLY ?
B 42  LEU ?
B 43  HIS ?
B 44  GLY ?
B 45  PHE ?
B 46  HIS ?
B 47  VAL ?
B 48  HIS ?
B 49  GLY ?
B 50  ALA ?
B 51  GLY ?
B 52  GLY ?
B 53  ASP ?
B 54  LEU ?
B 55  GLY ?
B 56  ASN ?
B 57  VAL ?
B 58  THR ?
B 59  ALA ?
B 60  ASP ?
B 61  LYS ?
B 62  ASP ?
B 63  GLY ?
B 64  VAL ?
B 65  ALA ?
B 66  ASP ?
B 67  VAL ?
B 68  SER ?
B 69  ILE ?
B 70  GLU ?
B 71  ASP ?
B 72  SER ?
B 73  VAL ?
B 74  ILE ?
B 75  SER ?
B 76  LEU ?
B 77  SER ?
B 78  GLY ?
B 79  ASP ?
B 80  HIS ?
B 81  SER ?
B 82  ILE ?
B 83  ILE ?
B 84  GLY ?
B 85  ARG ?
B 86  THR ?
B 87  LEU ?
B 88  VAL ?
B 89  VAL ?
B 90  HIS ?
B 91  GLU ?
B 92  LYS ?
B 93  ALA ?
B 94  GLY ?
B 95  ALA ?
B 96  GLY ?
B 97  ALA ?
B 98  GLY ?
B 99  SER ?
B 100 ARG ?
B 101 LEU ?
B 102 ALA ?
B 103 SER ?
B 104 GLY ?
B 105 VAL ?
B 106 ILE ?
B 107 GLY ?
B 108 ILE ?
B 109 ALA ?
B 110 GLN ?

loop_
_software.pdbx_ordinal
_software.classification
_software.name
_software.version
_software.date
_software.description
1 refinement refmac '5.8.0430 (refmacat 0.4.77)' 2024-05-20 '(un)restrained refinement or idealisation of macromolecular structures'

_refine.details                   "Hydrogens have been added in their riding positions"
_refine.B_iso_mean                60.353
_refine.aniso_B[1][1]             -0.122
_refine.aniso_B[2][2]             -0.122
_refine.aniso_B[3][3]             0.396
_refine.aniso_B[1][2]             -0.061
_refine.aniso_B[1][3]             -0.000
_refine.aniso_B[2][3]             0.000
_refine.solvent_model_details     "MASK BULK SOLVENT"
_refine.pdbx_solvent_vdw_probe_radii 1.200
_refine.pdbx_solvent_ion_probe_radii 0.800
_refine.pdbx_solvent_shrinkage_radii 0.800
_refine.ls_d_res_high             3.602
_refine.ls_d_res_low              46.133
_refine.ls_number_reflns_R_work   1976
_refine.ls_number_reflns_R_free   219
_refine.ls_number_reflns_obs      2195
_refine.ls_R_factor_R_work        0.1377
_refine.ls_R_factor_R_free        0.2414
_refine.ls_R_factor_all           0.148
_refine.ls_wR_factor_R_work       0.148
_refine.ls_wR_factor_R_free       0.257
_refine.ls_percent_reflns_obs     93.008
_refine.ls_percent_reflns_R_free  9.977
_refine.correlation_coeff_Fo_to_Fc 0.951
_refine.correlation_coeff_Fo_to_Fc_free 0.842
_refine.pdbx_overall_ESU_R        ?
_refine.pdbx_overall_ESU_R_Free   0.815
_refine.overall_SU_ML             0.624
_refine.overall_SU_B              42.365
_refine.pdbx_average_fsc_overall  ?
_refine.pdbx_average_fsc_work     0.9863
_refine.pdbx_average_fsc_free     0.9577
_refine.entry_id                  4xcr
_refine.pdbx_refine_id            "X-RAY DIFFRACTION"

loop_
_refine_ls_shell.pdbx_total_number_of_bins_used
_refine_ls_shell.d_res_low
_refine_ls_shell.d_res_high
_refine_ls_shell.number_reflns_all
_refine_ls_shell.percent_reflns_obs
_refine_ls_shell.number_reflns_R_work
_refine_ls_shell.R_factor_R_work
_refine_ls_shell.R_factor_all
_refine_ls_shell.number_reflns_R_free
_refine_ls_shell.R_factor_R_free
_refine_ls_shell.wR_factor_R_work
_refine_ls_shell.pdbx_fsc_work
_refine_ls_shell.pdbx_fsc_free
_refine_ls_shell.pdbx_refine_id
20 46.133 15.250 35  94.2857 29  0.167 0.188 4  0.384 0.178 0.983 0.772 "X-RAY DIFFRACTION"
20 15.250 11.091 48  87.5000 38  0.123 0.134 4  0.248 0.159 0.992 0.994 "X-RAY DIFFRACTION"
20 11.091 9.144  69  86.9565 55  0.101 0.109 5  0.192 0.141 0.994 0.989 "X-RAY DIFFRACTION"
20 9.144  7.958  76  92.1053 61  0.143 0.153 9  0.236 0.160 0.984 0.970 "X-RAY DIFFRACTION"
20 7.958  7.139  80  92.5000 68  0.202 0.198 6  0.164 0.252 0.971 0.985 "X-RAY DIFFRACTION"
20 7.139  6.530  97  92.7835 81  0.122 0.147 9  0.433 0.144 0.989 0.888 "X-RAY DIFFRACTION"
20 6.530  6.054  100 92.0000 86  0.139 0.140 6  0.155 0.150 0.985 0.990 "X-RAY DIFFRACTION"
20 6.054  5.670  115 93.0435 94  0.130 0.143 13 0.228 0.140 0.988 0.974 "X-RAY DIFFRACTION"
20 5.670  5.350  115 93.0435 100 0.137 0.142 7  0.218 0.139 0.988 0.980 "X-RAY DIFFRACTION"
20 5.350  5.079  113 90.2655 93  0.115 0.132 9  0.328 0.121 0.991 0.933 "X-RAY DIFFRACTION"
20 5.079  4.845  138 94.2029 112 0.128 0.136 18 0.191 0.137 0.990 0.979 "X-RAY DIFFRACTION"
20 4.845  4.641  129 92.2481 108 0.099 0.114 11 0.279 0.102 0.994 0.955 "X-RAY DIFFRACTION"
20 4.641  4.461  137 93.4307 115 0.122 0.126 13 0.167 0.127 0.989 0.978 "X-RAY DIFFRACTION"
20 4.461  4.300  145 94.4828 121 0.133 0.144 16 0.213 0.136 0.989 0.972 "X-RAY DIFFRACTION"
20 4.300  4.155  138 92.0290 117 0.138 0.145 10 0.234 0.140 0.987 0.979 "X-RAY DIFFRACTION"
20 4.155  4.024  166 94.5783 139 0.145 0.152 18 0.218 0.145 0.986 0.962 "X-RAY DIFFRACTION"
20 4.024  3.905  150 94.0000 129 0.165 0.178 12 0.336 0.165 0.981 0.937 "X-RAY DIFFRACTION"
20 3.905  3.796  171 93.5673 144 0.161 0.173 16 0.269 0.164 0.981 0.943 "X-RAY DIFFRACTION"
20 3.796  3.695  160 95.0000 135 0.152 0.164 17 0.260 0.152 0.986 0.961 "X-RAY DIFFRACTION"
20 3.695  3.602  177 94.3503 151 0.164 0.173 16 0.271 0.169 0.981 0.942 "X-RAY DIFFRACTION"

loop_
_refine_ls_restr.type
_refine_ls_restr.number
_refine_ls_restr.dev_ideal
_refine_ls_restr.dev_ideal_target
_refine_ls_restr.pdbx_refine_id
r_bond_refined_d               1562 0.006  0.012  "X-RAY DIFFRACTION"
r_bond_other_d                 1506 0.001  0.016  "X-RAY DIFFRACTION"
r_angle_refined_deg            2110 1.265  1.760  "X-RAY DIFFRACTION"
r_angle_other_deg              3472 0.412  1.751  "X-RAY DIFFRACTION"
r_dihedral_angle_1_deg         218  7.605  5.000  "X-RAY DIFFRACTION"
r_dihedral_angle_2_deg         4    6.377  5.000  "X-RAY DIFFRACTION"
r_dihedral_angle_3_deg         248  14.859 10.000 "X-RAY DIFFRACTION"
r_dihedral_angle_6_deg         56   16.641 10.000 "X-RAY DIFFRACTION"
r_chiral_restr                 244  0.051  0.200  "X-RAY DIFFRACTION"
r_gen_planes_refined           1870 0.004  0.020  "X-RAY DIFFRACTION"
r_gen_planes_other             310  0.001  0.020  "X-RAY DIFFRACTION"
r_nbd_refined                  277  0.173  0.200  "X-RAY DIFFRACTION"
r_symmetry_nbd_other           1452 0.185  0.200  "X-RAY DIFFRACTION"
r_nbtor_refined                751  0.155  0.200  "X-RAY DIFFRACTION"
r_symmetry_nbtor_other         959  0.080  0.200  "X-RAY DIFFRACTION"
r_xyhbond_nbd_refined          42   0.187  0.200  "X-RAY DIFFRACTION"
r_symmetry_xyhbond_nbd_other   1    0.007  0.200  "X-RAY DIFFRACTION"
r_symmetry_nbd_refined         23   0.249  0.200  "X-RAY DIFFRACTION"
r_nbd_other                    81   0.184  0.200  "X-RAY DIFFRACTION"
r_symmetry_xyhbond_nbd_refined 3    0.162  0.200  "X-RAY DIFFRACTION"
r_mcbond_it                    878  5.289  6.092  "X-RAY DIFFRACTION"
r_mcbond_other                 878  5.288  6.092  "X-RAY DIFFRACTION"
r_mcangle_it                   1094 8.704  10.953 "X-RAY DIFFRACTION"
r_mcangle_other                1095 8.701  10.952 "X-RAY DIFFRACTION"
r_scbond_it                    684  4.510  6.221  "X-RAY DIFFRACTION"
r_scbond_other                 685  4.507  6.224  "X-RAY DIFFRACTION"
r_scangle_it                   1016 7.669  11.285 "X-RAY DIFFRACTION"
r_scangle_other                1017 7.666  11.286 "X-RAY DIFFRACTION"
r_lrange_it                    5796 13.817 73.289 "X-RAY DIFFRACTION"
r_lrange_other                 5797 13.816 73.288 "X-RAY DIFFRACTION"

_ccp4_form_factor.scat_method     'Sum of Gaussians'
_ccp4_form_factor.scat_data_source X-ray

loop_
_atom_type.symbol
_atom_type.pdbx_scat_Z
_atom_type.pdbx_N_electrons
_atom_type.scat_Cromer_Mann_a1
_atom_type.scat_Cromer_Mann_b1
_atom_type.scat_Cromer_Mann_a2
_atom_type.scat_Cromer_Mann_b2
_atom_type.scat_Cromer_Mann_a3
_atom_type.scat_Cromer_Mann_b3
_atom_type.scat_Cromer_Mann_a4
_atom_type.scat_Cromer_Mann_b4
N 7 7 12.2220 0.0057  3.1346 9.8933  2.0141 28.9975 1.1672 0.5826
C 6 6 2.3103  20.8439 1.0201 10.2075 1.5888 0.5687  0.8651 51.6512
O 8 8 3.0487  13.2771 2.2870 5.7011  1.5464 0.3239  0.8671 32.9089
H 1 1 0.4930  10.5109 0.3229 26.1257 0.1402 3.1424  0.0408 57.7997

_ccp4_reflns_twin.number_of_domains 1

_ccp4_refine_ls.jelly_body        yes
_ccp4_refine_ls.jelly_body_dist   4.200
_ccp4_refine_ls.jelly_body_sigma  0.010

_ccp4_refine.details              "U values: refined individually"

loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.pdbx_formal_charge
_atom_site.auth_seq_id
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
_atom_site.calc_flag
ATOM 1    N N    . ALA Axp A 1   ? 2.208  43.043 73.384 1    44.712  ? 1   A 1 .
ATOM 2    C CA   . ALA Axp A 1   ? 3.276  42.82  72.375 1    46.776  ? 1   A 1 .
ATOM 3    C C    . ALA Axp A 1   ? 3.685  41.355 72.366 1    50.775  ? 1   A 1 .
ATOM 4    O O    . ALA Axp A 1   ? 3.228  40.579 73.204 1    60.466  ? 1   A 1 .
ATOM 5    C CB   . ALA Axp A 1   ? 4.473  43.694 72.645 1    44.3    ? 1   A 1 .
ATOM 6    H H    . ALA Axp A 1   ? 1.946  43.906 73.364 1    45.348  ? 1   A 1 c
ATOM 7    H H2   . ALA Axp A 1   ? 2.522  42.847 74.207 1    45.372  ? 1   A 1 c
ATOM 8    H H3   . ALA Axp A 1   ? 1.501  42.515 73.201 1    45.372  ? 1   A 1 c
ATOM 9    H HA   . ALA Axp A 1   ? 2.905  43.044 71.477 1    46.613  ? 1   A 1 c
ATOM 10   H HB3  . ALA Axp A 1   ? 5.02   43.756 71.843 1    45.039  ? 1   A 1 c
ATOM 11   H HB2  . ALA Axp A 1   ? 5.002  43.313 73.365 1    45.089  ? 1   A 1 c
ATOM 12   H HB1  . ALA Axp A 1   ? 4.177  44.584 72.9   1    45.04   ? 1   A 1 c
ATOM 13   N N    . THR Axp A 2   ? 4.536  40.995 71.399 1    51.451  ? 2   A 1 .
ATOM 14   C CA   . THR Axp A 2   ? 5.107  39.659 71.331 1    54.51   ? 2   A 1 .
ATOM 15   C C    . THR Axp A 2   ? 6.629  39.744 71.42  1    50.773  ? 2   A 1 .
ATOM 16   O O    . THR Axp A 2   ? 7.262  38.743 71.756 1    54.425  ? 2   A 1 .
ATOM 17   C CB   . THR Axp A 2   ? 4.644  38.913 70.076 1    58.647  ? 2   A 1 .
ATOM 18   O OG1  . THR Axp A 2   ? 5.294  37.644 70.033 1    59.165  ? 2   A 1 .
ATOM 19   C CG2  . THR Axp A 2   ? 4.977  39.643 68.791 1    59.361  ? 2   A 1 .
ATOM 20   H H    . THR Axp A 2   ? 4.74   41.597 70.742 1    51.75   ? 2   A 1 c
ATOM 21   H HA   . THR Axp A 2   ? 4.789  39.158 72.111 1    53.952  ? 2   A 1 c
ATOM 22   H HB   . THR Axp A 2   ? 3.668  38.775 70.12  1    58.105  ? 2   A 1 c
ATOM 23   H HG1  . THR Axp A 2   ? 6.139  37.772 70.019 0    58.04   ? 2   A 1 c
ATOM 24   H HG21 . THR Axp A 2   ? 4.946  39.019 68.046 1    59.055  ? 2   A 1 c
ATOM 25   H HG22 . THR Axp A 2   ? 5.867  40.025 68.855 1    58.852  ? 2   A 1 c
ATOM 26   H HG23 . THR Axp A 2   ? 4.329  40.351 68.646 1    58.955  ? 2   A 1 c
ATOM 27   N N    . LYS Axp A 3   ? 7.203  40.913 71.096 1    42.206  ? 3   A 1 .
ATOM 28   C CA   . LYS Axp A 3   ? 8.631  41.122 71.265 1    38.451  ? 3   A 1 .
ATOM 29   C C    . LYS Axp A 3   ? 8.933  42.559 71.661 1    33.243  ? 3   A 1 .
ATOM 30   O O    . LYS Axp A 3   ? 8.113  43.444 71.489 1    36.504  ? 3   A 1 .
ATOM 31   C CB   . LYS Axp A 3   ? 9.384  40.827 69.971 1    41.694  ? 3   A 1 .
ATOM 32   C CG   . LYS Axp A 3   ? 9.094  39.473 69.369 1    47.184  ? 3   A 1 .
ATOM 33   C CD   . LYS Axp A 3   ? 10.06  39.073 68.265 1    49.081  ? 3   A 1 .
ATOM 34   C CE   . LYS Axp A 3   ? 9.852  37.644 67.854 1    52.284  ? 3   A 1 .
ATOM 35   N NZ   . LYS Axp A 3   ? 10.09  36.664 68.927 1    50.184  ? 3   A 1 .
ATOM 36   H H    . LYS Axp A 3   ? 6.698  41.59  70.748 1    43.33   ? 3   A 1 c
ATOM 37   H HA   . LYS Axp A 3   ? 8.958  40.52  71.98  1    38.759  ? 3   A 1 c
ATOM 38   H HB3  . LYS Axp A 3   ? 10.347 40.886 70.149 1    42.205  ? 3   A 1 c
ATOM 39   H HB2  . LYS Axp A 3   ? 9.162  41.516 69.311 1    42.33   ? 3   A 1 c
ATOM 40   H HG3  . LYS Axp A 3   ? 8.18   39.477 69.01  1    46.463  ? 3   A 1 c
ATOM 41   H HG2  . LYS Axp A 3   ? 9.132  38.802 70.083 1    46.394  ? 3   A 1 c
ATOM 42   H HD3  . LYS Axp A 3   ? 10.972 39.184 68.594 1    49.374  ? 3   A 1 c
ATOM 43   H HD2  . LYS Axp A 3   ? 9.931  39.658 67.486 1    49.439  ? 3   A 1 c
ATOM 44   H HE3  . LYS Axp A 3   ? 10.448 37.44  67.111 1    51.003  ? 3   A 1 c
ATOM 45   H HE2  . LYS Axp A 3   ? 8.938  37.538 67.536 1    51.03   ? 3   A 1 c
ATOM 46   H HZ1  . LYS Axp A 3   ? 9.329  36.536 69.402 1    50.793  ? 3   A 1 c
ATOM 47   H HZ2  . LYS Axp A 3   ? 10.736 36.977 69.476 1    50.827  ? 3   A 1 c
ATOM 48   H HZ3  . LYS Axp A 3   ? 10.357 35.876 68.57  1    50.817  ? 3   A 1 c
ATOM 49   N N    . ALA Axp A 4   ? 10.139 42.784 72.166 1    28.745  ? 4   A 1 .
ATOM 50   C CA   . ALA Axp A 4   ? 10.536 44.095 72.637 1    27.575  ? 4   A 1 .
ATOM 51   C C    . ALA Axp A 4   ? 12.026 44.071 72.973 1    29.165  ? 4   A 1 .
ATOM 52   O O    . ALA Axp A 4   ? 12.576 43.011 73.268 1    28.114  ? 4   A 1 .
ATOM 53   C CB   . ALA Axp A 4   ? 9.696  44.477 73.834 1    26.553  ? 4   A 1 .
ATOM 54   H H    . ALA Axp A 4   ? 10.738 42.095 72.219 1    29.596  ? 4   A 1 c
ATOM 55   H HA   . ALA Axp A 4   ? 10.389 44.752 71.904 1    28.233  ? 4   A 1 c
ATOM 56   H HB3  . ALA Axp A 4   ? 10.212 45.048 74.427 1    26.928  ? 4   A 1 c
ATOM 57   H HB2  . ALA Axp A 4   ? 9.425  43.676 74.314 1    26.947  ? 4   A 1 c
ATOM 58   H HB1  . ALA Axp A 4   ? 8.906  44.955 73.535 1    27.093  ? 4   A 1 c
ATOM 59   N N    . VAL Axp A 5   ? 12.662 45.256 72.95  1    31.618  ? 5   A 1 .
ATOM 60   C CA   . VAL Axp A 5   ? 14.098 45.381 73.179 1    29.889  ? 5   A 1 .
ATOM 61   C C    . VAL Axp A 5   ? 14.366 46.522 74.155 1    27.802  ? 5   A 1 .
ATOM 62   O O    . VAL Axp A 5   ? 13.755 47.583 74.085 1    23.133  ? 5   A 1 .
ATOM 63   C CB   . VAL Axp A 5   ? 14.933 45.573 71.898 1    30.037  ? 5   A 1 .
ATOM 64   C CG1  . VAL Axp A 5   ? 16.433 45.613 72.193 1    28.396  ? 5   A 1 .
ATOM 65   C CG2  . VAL Axp A 5   ? 14.602 44.498 70.857 1    30.706  ? 5   A 1 .
ATOM 66   H H    . VAL Axp A 5   ? 12.179 46.014 72.784 1    30.566  ? 5   A 1 c
ATOM 67   H HA   . VAL Axp A 5   ? 14.398 44.555 73.601 1    29.87   ? 5   A 1 c
ATOM 68   H HB   . VAL Axp A 5   ? 14.68  46.447 71.516 1    29.819  ? 5   A 1 c
ATOM 69   H HG11 . VAL Axp A 5   ? 16.653 44.929 72.848 1    28.873  ? 5   A 1 c
ATOM 70   H HG12 . VAL Axp A 5   ? 16.673 46.486 72.546 1    28.869  ? 5   A 1 c
ATOM 71   H HG13 . VAL Axp A 5   ? 16.932 45.449 71.375 1    28.89   ? 5   A 1 c
ATOM 72   H HG21 . VAL Axp A 5   ? 15.367 44.358 70.275 1    30.48   ? 5   A 1 c
ATOM 73   H HG22 . VAL Axp A 5   ? 13.841 44.786 70.325 1    30.5    ? 5   A 1 c
ATOM 74   H HG23 . VAL Axp A 5   ? 14.382 43.666 71.308 1    30.493  ? 5   A 1 c
ATOM 75   N N    . ALA Axp A 6   ? 15.303 46.253 75.066 1    29.925  ? 6   A 1 .
ATOM 76   C CA   . ALA Axp A 6   ? 15.781 47.23  76.021 1    31.369  ? 6   A 1 .
ATOM 77   C C    . ALA Axp A 6   ? 17.268 47.457 75.787 1    32.237  ? 6   A 1 .
ATOM 78   O O    . ALA Axp A 6   ? 18.076 46.627 76.181 1    33.868  ? 6   A 1 .
ATOM 79   C CB   . ALA Axp A 6   ? 15.52  46.733 77.421 1    32.641  ? 6   A 1 .
ATOM 80   H H    . ALA Axp A 6   ? 15.663 45.414 75.092 1    29.726  ? 6   A 1 c
ATOM 81   H HA   . ALA Axp A 6   ? 15.298 48.09  75.877 1    31.406  ? 6   A 1 c
ATOM 82   H HB3  . ALA Axp A 6   ? 15.89  47.359 78.065 1    32.318  ? 6   A 1 c
ATOM 83   H HB2  . ALA Axp A 6   ? 15.937 45.864 77.542 1    32.385  ? 6   A 1 c
ATOM 84   H HB1  . ALA Axp A 6   ? 14.564 46.651 77.564 1    32.445  ? 6   A 1 c
ATOM 85   N N    . VAL Axp A 7   ? 17.613 48.58  75.145 1    33.332  ? 7   A 1 .
ATOM 86   C CA   . VAL Axp A 7   ? 18.995 48.923 74.869 1    32.387  ? 7   A 1 .
ATOM 87   C C    . VAL Axp A 7   ? 19.565 49.614 76.106 1    33.327  ? 7   A 1 .
ATOM 88   O O    . VAL Axp A 7   ? 19.226 50.757 76.406 1    30.777  ? 7   A 1 .
ATOM 89   C CB   . VAL Axp A 7   ? 19.128 49.786 73.6   1    32.484  ? 7   A 1 .
ATOM 90   C CG1  . VAL Axp A 7   ? 20.519 50.368 73.475 1    34.777  ? 7   A 1 .
ATOM 91   C CG2  . VAL Axp A 7   ? 18.812 49.006 72.335 1    31.801  ? 7   A 1 .
ATOM 92   H H    . VAL Axp A 7   ? 16.957 49.154 74.868 1    32.828  ? 7   A 1 c
ATOM 93   H HA   . VAL Axp A 7   ? 19.49  48.094 74.722 1    32.804  ? 7   A 1 c
ATOM 94   H HB   . VAL Axp A 7   ? 18.484 50.529 73.678 1    32.754  ? 7   A 1 c
ATOM 95   H HG11 . VAL Axp A 7   ? 21.175 49.706 73.752 1    34.06   ? 7   A 1 c
ATOM 96   H HG12 . VAL Axp A 7   ? 20.595 51.155 74.041 1    34.068  ? 7   A 1 c
ATOM 97   H HG13 . VAL Axp A 7   ? 20.685 50.619 72.551 1    34.048  ? 7   A 1 c
ATOM 98   H HG21 . VAL Axp A 7   ? 18.771 49.615 71.579 1    32.017  ? 7   A 1 c
ATOM 99   H HG22 . VAL Axp A 7   ? 17.955 48.558 72.435 1    32.011  ? 7   A 1 c
ATOM 100  H HG23 . VAL Axp A 7   ? 19.506 48.344 72.179 1    32.006  ? 7   A 1 c
ATOM 101  N N    . LEU Axp A 8   ? 20.437 48.888 76.817 1    36.186  ? 8   A 1 .
ATOM 102  C CA   . LEU Axp A 8   ? 21.119 49.402 77.994 1    38.258  ? 8   A 1 .
ATOM 103  C C    . LEU Axp A 8   ? 22.239 50.337 77.575 1    44.052  ? 8   A 1 .
ATOM 104  O O    . LEU Axp A 8   ? 23.166 49.909 76.914 1    43.458  ? 8   A 1 .
ATOM 105  C CB   . LEU Axp A 8   ? 21.731 48.296 78.84  1    37.126  ? 8   A 1 .
ATOM 106  C CG   . LEU Axp A 8   ? 20.769 47.469 79.686 1    38.52   ? 8   A 1 .
ATOM 107  C CD1  . LEU Axp A 8   ? 21.638 46.492 80.467 1    39.278  ? 8   A 1 .
ATOM 108  C CD2  . LEU Axp A 8   ? 19.906 48.331 80.595 1    39.254  ? 8   A 1 .
ATOM 109  H H    . LEU Axp A 8   ? 20.608 48.029 76.559 1    35.934  ? 8   A 1 c
ATOM 110  H HA   . LEU Axp A 8   ? 20.464 49.907 78.539 1    38.708  ? 8   A 1 c
ATOM 111  H HB3  . LEU Axp A 8   ? 22.396 48.705 79.441 1    37.762  ? 8   A 1 c
ATOM 112  H HB2  . LEU Axp A 8   ? 22.22  47.686 78.242 1    37.768  ? 8   A 1 c
ATOM 113  H HG   . LEU Axp A 8   ? 20.177 46.953 79.08  1    38.531  ? 8   A 1 c
ATOM 114  H HD11 . LEU Axp A 8   ? 22.151 45.947 79.848 1    39.066  ? 8   A 1 c
ATOM 115  H HD12 . LEU Axp A 8   ? 21.073 45.918 81.011 1    39.054  ? 8   A 1 c
ATOM 116  H HD13 . LEU Axp A 8   ? 22.246 46.986 81.043 1    39.048  ? 8   A 1 c
ATOM 117  H HD21 . LEU Axp A 8   ? 19.148 48.675 80.093 1    39.031  ? 8   A 1 c
ATOM 118  H HD22 . LEU Axp A 8   ? 20.433 49.074 80.934 1    39.024  ? 8   A 1 c
ATOM 119  H HD23 . LEU Axp A 8   ? 19.584 47.797 81.34  1    39.034  ? 8   A 1 c
ATOM 120  N N    . LYS Axp A 9   ? 22.165 51.591 78.029 1    52.43   ? 9   A 1 .
ATOM 121  C CA   . LYS Axp A 9   ? 23.283 52.519 77.981 1    57.35   ? 9   A 1 .
ATOM 122  C C    . LYS Axp A 9   ? 23.505 53.046 79.401 1    58.741  ? 9   A 1 .
ATOM 123  O O    . LYS Axp A 9   ? 22.551 53.19  80.165 1    58.229  ? 9   A 1 .
ATOM 124  C CB   . LYS Axp A 9   ? 22.952 53.605 76.946 1    60.287  ? 9   A 1 .
ATOM 125  C CG   . LYS Axp A 9   ? 23.961 54.751 76.807 1    62.313  ? 9   A 1 .
ATOM 126  C CD   . LYS Axp A 9   ? 25.159 54.399 75.937 1    60.119  ? 9   A 1 .
ATOM 127  C CE   . LYS Axp A 9   ? 26.27  55.405 75.968 1    56.324  ? 9   A 1 .
ATOM 128  N NZ   . LYS Axp A 9   ? 27.022 55.366 77.225 1    54.26   ? 9   A 1 .
ATOM 129  H H    . LYS Axp A 9   ? 21.375 51.884 78.383 1    51.141  ? 9   A 1 c
ATOM 130  H HA   . LYS Axp A 9   ? 24.093 52.029 77.691 1    56.948  ? 9   A 1 c
ATOM 131  H HB3  . LYS Axp A 9   ? 22.081 53.993 77.177 1    60.058  ? 9   A 1 c
ATOM 132  H HB2  . LYS Axp A 9   ? 22.857 53.174 76.07  1    60.058  ? 9   A 1 c
ATOM 133  H HG3  . LYS Axp A 9   ? 24.277 55.005 77.7   1    61.272  ? 9   A 1 c
ATOM 134  H HG2  . LYS Axp A 9   ? 23.501 55.527 76.419 1    61.33   ? 9   A 1 c
ATOM 135  H HD3  . LYS Axp A 9   ? 24.852 54.298 75.009 1    59.697  ? 9   A 1 c
ATOM 136  H HD2  . LYS Axp A 9   ? 25.511 53.529 76.226 1    59.67   ? 9   A 1 c
ATOM 137  H HE3  . LYS Axp A 9   ? 25.9   56.298 75.849 1    56.667  ? 9   A 1 c
ATOM 138  H HE2  . LYS Axp A 9   ? 26.882 55.232 75.23  1    56.667  ? 9   A 1 c
ATOM 139  H HZ1  . LYS Axp A 9   ? 27.265 54.514 77.415 1    54.957  ? 9   A 1 c
ATOM 140  H HZ2  . LYS Axp A 9   ? 26.51  55.686 77.9   1    54.943  ? 9   A 1 c
ATOM 141  H HZ3  . LYS Axp A 9   ? 27.767 55.876 77.151 1    54.911  ? 9   A 1 c
ATOM 142  N N    . GLY Axp A 10  ? 24.763 53.335 79.758 1    58.556  ? 10  A 1 .
ATOM 143  C CA   . GLY Axp A 10  ? 25.064 53.802 81.103 1    58.826  ? 10  A 1 .
ATOM 144  C C    . GLY Axp A 10  ? 26.416 54.498 81.186 1    62.521  ? 10  A 1 .
ATOM 145  O O    . GLY Axp A 10  ? 26.874 55.076 80.2   1    65.547  ? 10  A 1 .
ATOM 146  H H    . GLY Axp A 10  ? 25.443 53.239 79.155 1    58.662  ? 10  A 1 c
ATOM 147  H HA3  . GLY Axp A 10  ? 25.057 53.035 81.715 1    59.545  ? 10  A 1 c
ATOM 148  H HA2  . GLY Axp A 10  ? 24.359 54.427 81.393 1    59.552  ? 10  A 1 c
ATOM 149  N N    . ASP Axp A 11  ? 27.062 54.394 82.353 1    68.833  ? 11  A 1 .
ATOM 150  C CA   . ASP Axp A 11  ? 28.302 55.109 82.606 1    74.17   ? 11  A 1 .
ATOM 151  C C    . ASP Axp A 11  ? 29.427 54.489 81.788 1    70.402  ? 11  A 1 .
ATOM 152  O O    . ASP Axp A 11  ? 29.86  53.384 82.109 1    70.279  ? 11  A 1 .
ATOM 153  C CB   . ASP Axp A 11  ? 28.649 55.124 84.086 1    81.424  ? 11  A 1 .
ATOM 154  C CG   . ASP Axp A 11  ? 27.631 55.832 84.972 1    94.193  ? 11  A 1 .
ATOM 155  O OD1  . ASP Axp A 11  ? 26.418 55.747 84.635 1    98.92   ? 11  A 1 .
ATOM 156  O OD2  . ASP Axp A 11  ? 28.055 56.433 86.002 1    103.341 ? 11  A 1 .
ATOM 157  H H    . ASP Axp A 11  ? 26.719 53.861 83.011 1    68.457  ? 11  A 1 c
ATOM 158  H HA   . ASP Axp A 11  ? 28.182 56.043 82.322 1    73.486  ? 11  A 1 c
ATOM 159  H HB3  . ASP Axp A 11  ? 29.511 55.576 84.197 1    82.318  ? 11  A 1 c
ATOM 160  H HB2  . ASP Axp A 11  ? 28.755 54.202 84.396 1    82.234  ? 11  A 1 c
ATOM 161  N N    . GLY Axp A 12  ? 29.874 55.219 80.749 1    67.256  ? 12  A 1 .
ATOM 162  C CA   . GLY Axp A 12  ? 31.078 54.909 79.991 1    62.833  ? 12  A 1 .
ATOM 163  C C    . GLY Axp A 12  ? 31.008 53.531 79.343 1    59.507  ? 12  A 1 .
ATOM 164  O O    . GLY Axp A 12  ? 30.077 53.275 78.586 1    50.733  ? 12  A 1 .
ATOM 165  H H    . GLY Axp A 12  ? 29.392 55.955 80.5   1    67.054  ? 12  A 1 c
ATOM 166  H HA3  . GLY Axp A 12  ? 31.855 54.958 80.591 1    63.11   ? 12  A 1 c
ATOM 167  H HA2  . GLY Axp A 12  ? 31.197 55.592 79.29  1    63.093  ? 12  A 1 c
ATOM 168  N N    . PRO Axp A 13  ? 31.952 52.604 79.657 1    64.243  ? 13  A 1 .
ATOM 169  C CA   . PRO Axp A 13  ? 31.978 51.279 79.037 1    68.661  ? 13  A 1 .
ATOM 170  C C    . PRO Axp A 13  ? 30.741 50.397 79.245 1    68.23   ? 13  A 1 .
ATOM 171  O O    . PRO Axp A 13  ? 30.607 49.384 78.561 1    71.375  ? 13  A 1 .
ATOM 172  C CB   . PRO Axp A 13  ? 33.216 50.622 79.65  1    68.485  ? 13  A 1 .
ATOM 173  C CG   . PRO Axp A 13  ? 33.486 51.403 80.929 1    64.311  ? 13  A 1 .
ATOM 174  C CD   . PRO Axp A 13  ? 33.063 52.796 80.611 1    63.543  ? 13  A 1 .
ATOM 175  H HA   . PRO Axp A 13  ? 32.127 51.387 78.075 1    67.669  ? 13  A 1 c
ATOM 176  H HB3  . PRO Axp A 13  ? 33.975 50.679 79.04  1    67.562  ? 13  A 1 c
ATOM 177  H HB2  . PRO Axp A 13  ? 33.046 49.682 79.847 1    67.574  ? 13  A 1 c
ATOM 178  H HG3  . PRO Axp A 13  ? 34.435 51.375 81.162 1    65.047  ? 13  A 1 c
ATOM 179  H HG2  . PRO Axp A 13  ? 32.965 51.045 81.675 1    65.043  ? 13  A 1 c
ATOM 180  H HD3  . PRO Axp A 13  ? 32.758 53.261 81.413 1    63.868  ? 13  A 1 c
ATOM 181  H HD2  . PRO Axp A 13  ? 33.789 53.304 80.199 1    63.877  ? 13  A 1 c
ATOM 182  N N    . VAL Axp A 14  ? 29.842 50.774 80.164 1    67.682  ? 14  A 1 .
ATOM 183  C CA   . VAL Axp A 14  ? 28.63  50.006 80.435 1    69.055  ? 14  A 1 .
ATOM 184  C C    . VAL Axp A 14  ? 27.59  50.258 79.337 1    70.145  ? 14  A 1 .
ATOM 185  O O    . VAL Axp A 14  ? 27.058 51.361 79.201 1    75.04   ? 14  A 1 .
ATOM 186  C CB   . VAL Axp A 14  ? 28.029 50.321 81.822 1    69.548  ? 14  A 1 .
ATOM 187  C CG1  . VAL Axp A 14  ? 26.663 49.672 82.033 1    67.2    ? 14  A 1 .
ATOM 188  C CG2  . VAL Axp A 14  ? 28.973 49.945 82.957 1    69.235  ? 14  A 1 .
ATOM 189  H H    . VAL Axp A 14  ? 29.993 51.529 80.654 1    68.046  ? 14  A 1 c
ATOM 190  H HA   . VAL Axp A 14  ? 28.867 49.06  80.421 1    68.82   ? 14  A 1 c
ATOM 191  H HB   . VAL Axp A 14  ? 27.899 51.297 81.862 1    68.954  ? 14  A 1 c
ATOM 192  H HG11 . VAL Axp A 14  ? 26.655 48.79  81.624 1    67.882  ? 14  A 1 c
ATOM 193  H HG12 . VAL Axp A 14  ? 25.975 50.224 81.626 1    67.831  ? 14  A 1 c
ATOM 194  H HG13 . VAL Axp A 14  ? 26.487 49.588 82.985 1    67.88   ? 14  A 1 c
ATOM 195  H HG21 . VAL Axp A 14  ? 28.696 50.396 83.773 1    69.286  ? 14  A 1 c
ATOM 196  H HG22 . VAL Axp A 14  ? 29.879 50.216 82.732 1    69.218  ? 14  A 1 c
ATOM 197  H HG23 . VAL Axp A 14  ? 28.948 48.984 83.096 1    69.224  ? 14  A 1 c
ATOM 198  N N    . GLN Axp A 15  ? 27.284 49.205 78.572 1    61.804  ? 15  A 1 .
ATOM 199  C CA   . GLN Axp A 15  ? 26.205 49.222 77.594 1    55.41   ? 15  A 1 .
ATOM 200  C C    . GLN Axp A 15  ? 25.594 47.829 77.542 1    48.28   ? 15  A 1 .
ATOM 201  O O    . GLN Axp A 15  ? 26.052 46.94  78.241 1    56.183  ? 15  A 1 .
ATOM 202  C CB   . GLN Axp A 15  ? 26.732 49.685 76.231 1    58.939  ? 15  A 1 .
ATOM 203  C CG   . GLN Axp A 15  ? 27.916 48.888 75.687 1    63.506  ? 15  A 1 .
ATOM 204  C CD   . GLN Axp A 15  ? 27.557 47.594 74.978 0.3  66.133  ? 15  A 1 .
ATOM 205  O OE1  . GLN Axp A 15  ? 26.384 47.284 74.73  0.48 68.681  ? 15  A 1 .
ATOM 206  N NE2  . GLN Axp A 15  ? 28.588 46.844 74.583 0.77 64.291  ? 15  A 1 .
ATOM 207  H H    . GLN Axp A 15  ? 27.774 48.439 78.662 1    62.148  ? 15  A 1 c
ATOM 208  H HA   . GLN Axp A 15  ? 25.513 49.859 77.903 1    55.895  ? 15  A 1 c
ATOM 209  H HB3  . GLN Axp A 15  ? 27     50.624 76.31  1    59.086  ? 15  A 1 c
ATOM 210  H HB2  . GLN Axp A 15  ? 25.999 49.644 75.583 1    58.975  ? 15  A 1 c
ATOM 211  H HG3  . GLN Axp A 15  ? 28.524 48.672 76.426 1    63.016  ? 15  A 1 c
ATOM 212  H HG2  . GLN Axp A 15  ? 28.414 49.451 75.057 1    63.025  ? 15  A 1 c
ATOM 213  H HE21 . GLN Axp A 15  ? 28.445 46.122 74.088 0.77 64.874  ? 15  A 1 c
ATOM 214  H HE22 . GLN Axp A 15  ? 29.415 47.067 74.816 0.77 64.833  ? 15  A 1 c
ATOM 215  N N    . GLY Axp A 16  ? 24.593 47.63  76.685 1    42.42   ? 16  A 1 .
ATOM 216  C CA   . GLY Axp A 16  ? 24.05  46.301 76.456 1    42.128  ? 16  A 1 .
ATOM 217  C C    . GLY Axp A 16  ? 22.666 46.324 75.81  1    42.361  ? 16  A 1 .
ATOM 218  O O    . GLY Axp A 16  ? 22.042 47.38  75.688 1    44.699  ? 16  A 1 .
ATOM 219  H H    . GLY Axp A 16  ? 24.233 48.34  76.235 1    43.923  ? 16  A 1 c
ATOM 220  H HA3  . GLY Axp A 16  ? 23.992 45.829 77.319 1    42.399  ? 16  A 1 c
ATOM 221  H HA2  . GLY Axp A 16  ? 24.669 45.797 75.88  1    42.395  ? 16  A 1 c
ATOM 222  N N    . ILE Axp A 17  ? 22.198 45.132 75.402 1    39.539  ? 17  A 1 .
ATOM 223  C CA   . ILE Axp A 17  ? 20.875 44.964 74.815 1    38.875  ? 17  A 1 .
ATOM 224  C C    . ILE Axp A 17  ? 20.166 43.78  75.464 1    35.801  ? 17  A 1 .
ATOM 225  O O    . ILE Axp A 17  ? 20.81  42.785 75.757 1    35.797  ? 17  A 1 .
ATOM 226  C CB   . ILE Axp A 17  ? 20.976 44.773 73.293 1    40.545  ? 17  A 1 .
ATOM 227  C CG1  . ILE Axp A 17  ? 21.824 45.873 72.652 1    41.282  ? 17  A 1 .
ATOM 228  C CG2  . ILE Axp A 17  ? 19.573 44.67  72.687 1    42.375  ? 17  A 1 .
ATOM 229  C CD1  . ILE Axp A 17  ? 21.697 45.968 71.142 1    43.082  ? 17  A 1 .
ATOM 230  H H    . ILE Axp A 17  ? 22.729 44.394 75.495 1    40.027  ? 17  A 1 c
ATOM 231  H HA   . ILE Axp A 17  ? 20.353 45.771 74.989 1    38.724  ? 17  A 1 c
ATOM 232  H HB   . ILE Axp A 17  ? 21.431 43.922 73.134 1    40.699  ? 17  A 1 c
ATOM 233  H HG12 . ILE Axp A 17  ? 22.764 45.715 72.876 1    41.508  ? 17  A 1 c
ATOM 234  H HG13 . ILE Axp A 17  ? 21.566 46.733 73.042 1    41.516  ? 17  A 1 c
ATOM 235  H HG21 . ILE Axp A 17  ? 19.632 44.657 71.718 1    41.811  ? 17  A 1 c
ATOM 236  H HG22 . ILE Axp A 17  ? 19.042 45.433 72.968 1    41.731  ? 17  A 1 c
ATOM 237  H HG23 . ILE Axp A 17  ? 19.145 43.851 72.99  1    41.741  ? 17  A 1 c
ATOM 238  H HD11 . ILE Axp A 17  ? 21.67  45.072 70.757 1    42.536  ? 17  A 1 c
ATOM 239  H HD12 . ILE Axp A 17  ? 22.465 46.451 70.783 1    42.54   ? 17  A 1 c
ATOM 240  H HD13 . ILE Axp A 17  ? 20.878 46.446 70.909 1    42.536  ? 17  A 1 c
ATOM 241  N N    . ILE Axp A 18  ? 18.841 43.885 75.64  1    35.318  ? 18  A 1 .
ATOM 242  C CA   . ILE Axp A 18  ? 18.047 42.832 76.258 1    40.009  ? 18  A 1 .
ATOM 243  C C    . ILE Axp A 18  ? 16.751 42.64  75.469 1    39.196  ? 18  A 1 .
ATOM 244  O O    . ILE Axp A 18  ? 15.956 43.566 75.347 1    39.177  ? 18  A 1 .
ATOM 245  C CB   . ILE Axp A 18  ? 17.733 43.146 77.738 1    45.616  ? 18  A 1 .
ATOM 246  C CG1  . ILE Axp A 18  ? 19.009 43.421 78.585 1    46.738  ? 18  A 1 .
ATOM 247  C CG2  . ILE Axp A 18  ? 16.857 42.048 78.365 1    46.856  ? 18  A 1 .
ATOM 248  C CD1  . ILE Axp A 18  ? 19.785 42.186 79.022 1    46.119  ? 18  A 1 .
ATOM 249  H H    . ILE Axp A 18  ? 18.415 44.644 75.361 1    36.496  ? 18  A 1 c
ATOM 250  H HA   . ILE Axp A 18  ? 18.557 42     76.224 1    39.764  ? 18  A 1 c
ATOM 251  H HB   . ILE Axp A 18  ? 17.207 43.97  77.746 1    44.837  ? 18  A 1 c
ATOM 252  H HG12 . ILE Axp A 18  ? 18.744 43.916 79.386 1    46.395  ? 18  A 1 c
ATOM 253  H HG13 . ILE Axp A 18  ? 19.608 43.998 78.07  1    46.224  ? 18  A 1 c
ATOM 254  H HG21 . ILE Axp A 18  ? 16.966 42.056 79.331 1    46.472  ? 18  A 1 c
ATOM 255  H HG22 . ILE Axp A 18  ? 17.124 41.18  78.018 1    46.442  ? 18  A 1 c
ATOM 256  H HG23 . ILE Axp A 18  ? 15.924 42.21  78.145 1    46.447  ? 18  A 1 c
ATOM 257  H HD11 . ILE Axp A 18  ? 19.299 41.721 79.728 1    46.406  ? 18  A 1 c
ATOM 258  H HD12 . ILE Axp A 18  ? 20.662 42.455 79.356 1    46.326  ? 18  A 1 c
ATOM 259  H HD13 . ILE Axp A 18  ? 19.9   41.587 78.26  1    46.326  ? 18  A 1 c
ATOM 260  N N    . ASN Axp A 19  ? 16.511 41.409 74.996 1    37.477  ? 19  A 1 .
ATOM 261  C CA   . ASN Axp A 19  ? 15.289 41.089 74.277 1    36.711  ? 19  A 1 .
ATOM 262  C C    . ASN Axp A 19  ? 14.279 40.385 75.184 1    38.632  ? 19  A 1 .
ATOM 263  O O    . ASN Axp A 19  ? 14.643 39.621 76.07  1    36.24   ? 19  A 1 .
ATOM 264  C CB   . ASN Axp A 19  ? 15.567 40.217 73.065 1    35.137  ? 19  A 1 .
ATOM 265  C CG   . ASN Axp A 19  ? 16.541 40.866 72.121 1    33.698  ? 19  A 1 .
ATOM 266  O OD1  . ASN Axp A 19  ? 16.204 41.837 71.439 1    30.675  ? 19  A 1 .
ATOM 267  N ND2  . ASN Axp A 19  ? 17.739 40.312 72.051 1    35.174  ? 19  A 1 .
ATOM 268  H H    . ASN Axp A 19  ? 17.129 40.748 75.126 1    37.736  ? 19  A 1 c
ATOM 269  H HA   . ASN Axp A 19  ? 14.891 41.927 73.951 1    36.917  ? 19  A 1 c
ATOM 270  H HB3  . ASN Axp A 19  ? 14.728 40.045 72.592 1    35.148  ? 19  A 1 c
ATOM 271  H HB2  . ASN Axp A 19  ? 15.93  39.358 73.362 1    35.146  ? 19  A 1 c
ATOM 272  H HD21 . ASN Axp A 19  ? 18.126 40.194 71.261 1    34.714  ? 19  A 1 c
ATOM 273  H HD22 . ASN Axp A 19  ? 18.154 40.059 72.793 1    34.717  ? 19  A 1 c
ATOM 274  N N    . PHE Axp A 20  ? 12.993 40.66  74.93  1    40.853  ? 20  A 1 .
ATOM 275  C CA   . PHE Axp A 20  ? 11.875 40.019 75.604 1    39.31   ? 20  A 1 .
ATOM 276  C C    . PHE Axp A 20  ? 11.038 39.329 74.534 1    40.156  ? 20  A 1 .
ATOM 277  O O    . PHE Axp A 20  ? 11.046 39.752 73.378 1    39.024  ? 20  A 1 .
ATOM 278  C CB   . PHE Axp A 20  ? 11.048 41.043 76.396 1    38.565  ? 20  A 1 .
ATOM 279  C CG   . PHE Axp A 20  ? 11.869 41.898 77.353 1    41.144  ? 20  A 1 .
ATOM 280  C CD1  . PHE Axp A 20  ? 12.734 42.882 76.87  1    45.011  ? 20  A 1 .
ATOM 281  C CD2  . PHE Axp A 20  ? 11.777 41.729 78.728 1    42.144  ? 20  A 1 .
ATOM 282  C CE1  . PHE Axp A 20  ? 13.509 43.652 77.727 1    47.353  ? 20  A 1 .
ATOM 283  C CE2  . PHE Axp A 20  ? 12.549 42.504 79.588 1    46.662  ? 20  A 1 .
ATOM 284  C CZ   . PHE Axp A 20  ? 13.414 43.462 79.089 1    48.434  ? 20  A 1 .
ATOM 285  H H    . PHE Axp A 20  ? 12.804 41.287 74.293 1    39.945  ? 20  A 1 c
ATOM 286  H HA   . PHE Axp A 20  ? 12.225 39.335 76.232 1    39.72   ? 20  A 1 c
ATOM 287  H HB3  . PHE Axp A 20  ? 10.362 40.56  76.908 1    39.347  ? 20  A 1 c
ATOM 288  H HB2  . PHE Axp A 20  ? 10.588 41.632 75.758 1    39.32   ? 20  A 1 c
ATOM 289  H HD1  . PHE Axp A 20  ? 12.813 43.008 75.938 1    44.421  ? 20  A 1 c
ATOM 290  H HD2  . PHE Axp A 20  ? 11.202 41.069 79.081 1    42.941  ? 20  A 1 c
ATOM 291  H HE1  . PHE Axp A 20  ? 14.089 44.309 77.378 1    46.738  ? 20  A 1 c
ATOM 292  H HE2  . PHE Axp A 20  ? 12.481 42.376 80.521 1    45.926  ? 20  A 1 c
ATOM 293  H HZ   . PHE Axp A 20  ? 13.924 43.994 79.68  1    47.649  ? 20  A 1 c
ATOM 294  N N    . GLU Axp A 21  ? 10.307 38.279 74.942 1    45.509  ? 21  A 1 .
ATOM 295  C CA   . GLU Axp A 21  ? 9.462  37.509 74.037 1    48.031  ? 21  A 1 .
ATOM 296  C C    . GLU Axp A 21  ? 8.31   36.797 74.752 1    48.072  ? 21  A 1 .
ATOM 297  O O    . GLU Axp A 21  ? 8.512  36.101 75.758 1    42.216  ? 21  A 1 .
ATOM 298  C CB   . GLU Axp A 21  ? 10.294 36.468 73.304 1    50.9    ? 21  A 1 .
ATOM 299  C CG   . GLU Axp A 21  ? 11.29  37.098 72.337 1    51.704  ? 21  A 1 .
ATOM 300  C CD   . GLU Axp A 21  ? 11.937 36.018 71.504 1    56.733  ? 21  A 1 .
ATOM 301  O OE1  . GLU Axp A 21  ? 11.346 35.562 70.5   1    60.333  ? 21  A 1 .
ATOM 302  O OE2  . GLU Axp A 21  ? 13.023 35.58  71.935 1    59.201  ? 21  A 1 .
ATOM 303  H H    . GLU Axp A 21  ? 10.341 38.033 75.821 1    44.761  ? 21  A 1 c
ATOM 304  H HA   . GLU Axp A 21  ? 9.082  38.131 73.369 1    48.011  ? 21  A 1 c
ATOM 305  H HB3  . GLU Axp A 21  ? 9.694  35.872 72.808 1    50.428  ? 21  A 1 c
ATOM 306  H HB2  . GLU Axp A 21  ? 10.778 35.927 73.962 1    50.413  ? 21  A 1 c
ATOM 307  H HG3  . GLU Axp A 21  ? 11.986 37.573 72.837 1    52.485  ? 21  A 1 c
ATOM 308  H HG2  . GLU Axp A 21  ? 10.829 37.731 71.747 1    52.521  ? 21  A 1 c
ATOM 309  N N    . GLN Axp A 22  ? 7.104  36.983 74.182 1    50.433  ? 22  A 1 .
ATOM 310  C CA   . GLN Axp A 22  ? 5.851  36.475 74.731 1    52.134  ? 22  A 1 .
ATOM 311  C C    . GLN Axp A 22  ? 4.945  36.052 73.574 1    56.604  ? 22  A 1 .
ATOM 312  O O    . GLN Axp A 22  ? 4.914  36.696 72.528 1    55.933  ? 22  A 1 .
ATOM 313  C CB   . GLN Axp A 22  ? 5.14   37.533 75.581 1    51.703  ? 22  A 1 .
ATOM 314  C CG   . GLN Axp A 22  ? 4.023  37.005 76.478 1    52.383  ? 22  A 1 .
ATOM 315  C CD   . GLN Axp A 22  ? 3.063  38.079 76.967 1    52.623  ? 22  A 1 .
ATOM 316  O OE1  . GLN Axp A 22  ? 2.352  38.721 76.177 1    51.953  ? 22  A 1 .
ATOM 317  N NE2  . GLN Axp A 22  ? 3.023  38.273 78.282 1    48.742  ? 22  A 1 .
ATOM 318  H H    . GLN Axp A 22  ? 7.065  37.458 73.401 1    50.239  ? 22  A 1 c
ATOM 319  H HA   . GLN Axp A 22  ? 6.049  35.682 75.291 1    52.451  ? 22  A 1 c
ATOM 320  H HB3  . GLN Axp A 22  ? 4.766  38.211 74.981 1    51.975  ? 22  A 1 c
ATOM 321  H HB2  . GLN Axp A 22  ? 5.809  37.976 76.143 1    51.954  ? 22  A 1 c
ATOM 322  H HG3  . GLN Axp A 22  ? 4.42   36.561 77.257 1    52.272  ? 22  A 1 c
ATOM 323  H HG2  . GLN Axp A 22  ? 3.508  36.332 75.987 1    52.418  ? 22  A 1 c
ATOM 324  H HE21 . GLN Axp A 22  ? 2.246  38.425 78.683 1    49.942  ? 22  A 1 c
ATOM 325  H HE22 . GLN Axp A 22  ? 3.772  38.25  78.757 1    50.06   ? 22  A 1 c
ATOM 326  N N    . LYS Axp A 23  ? 4.192  34.963 73.771 1    59.201  ? 23  A 1 .
ATOM 327  C CA   . LYS Axp A 23  ? 3.444  34.331 72.697 1    56.71   ? 23  A 1 .
ATOM 328  C C    . LYS Axp A 23  ? 1.951  34.574 72.888 1    59.919  ? 23  A 1 .
ATOM 329  O O    . LYS Axp A 23  ? 1.259  34.951 71.947 1    58.727  ? 23  A 1 .
ATOM 330  C CB   . LYS Axp A 23  ? 3.738  32.833 72.729 1    55.461  ? 23  A 1 .
ATOM 331  C CG   . LYS Axp A 23  ? 3.558  32.121 71.413 1    60.756  ? 23  A 1 .
ATOM 332  C CD   . LYS Axp A 23  ? 3.321  30.624 71.607 1    69.347  ? 23  A 1 .
ATOM 333  C CE   . LYS Axp A 23  ? 4.348  29.924 72.455 1    70.916  ? 23  A 1 .
ATOM 334  N NZ   . LYS Axp A 23  ? 4.096  28.484 72.535 1    72.772  ? 23  A 1 .
ATOM 335  H H    . LYS Axp A 23  ? 4.151  34.597 74.607 1    57.91   ? 23  A 1 c
ATOM 336  H HA   . LYS Axp A 23  ? 3.731  34.713 71.83  1    57.516  ? 23  A 1 c
ATOM 337  H HB3  . LYS Axp A 23  ? 3.154  32.409 73.393 1    57.087  ? 23  A 1 c
ATOM 338  H HB2  . LYS Axp A 23  ? 4.665  32.704 73.024 1    57.03   ? 23  A 1 c
ATOM 339  H HG3  . LYS Axp A 23  ? 4.361  32.255 70.865 1    61.296  ? 23  A 1 c
ATOM 340  H HG2  . LYS Axp A 23  ? 2.791  32.513 70.941 1    61.296  ? 23  A 1 c
ATOM 341  H HD3  . LYS Axp A 23  ? 3.296  30.195 70.724 1    67.644  ? 23  A 1 c
ATOM 342  H HD2  . LYS Axp A 23  ? 2.439  30.502 72.019 1    67.642  ? 23  A 1 c
ATOM 343  H HE3  . LYS Axp A 23  ? 4.337  30.293 73.357 1    70.902  ? 23  A 1 c
ATOM 344  H HE2  . LYS Axp A 23  ? 5.234  30.07  72.078 1    70.973  ? 23  A 1 c
ATOM 345  H HZ1  . LYS Axp A 23  ? 4.322  28.09  71.751 1    72.192  ? 23  A 1 c
ATOM 346  H HZ2  . LYS Axp A 23  ? 3.218  28.333 72.702 1    72.179  ? 23  A 1 c
ATOM 347  H HZ3  . LYS Axp A 23  ? 4.592  28.123 73.203 1    72.192  ? 23  A 1 c
ATOM 348  N N    . GLU Axp A 24  ? 1.459  34.322 74.108 1    62.225  ? 24  A 1 .
ATOM 349  C CA   . GLU Axp A 24  ? 0.072  34.605 74.446 1    68.408  ? 24  A 1 .
ATOM 350  C C    . GLU Axp A 24  ? 0.015  35.556 75.639 1    64.052  ? 24  A 1 .
ATOM 351  O O    . GLU Axp A 24  ? 0.983  35.718 76.37  1    63.505  ? 24  A 1 .
ATOM 352  C CB   . GLU Axp A 24  ? -0.714 33.339 74.778 1    84.831  ? 24  A 1 .
ATOM 353  C CG   . GLU Axp A 24  ? -0.938 32.386 73.608 1    96.142  ? 24  A 1 .
ATOM 354  C CD   . GLU Axp A 24  ? -2.004 31.347 73.919 1    106.021 ? 24  A 1 .
ATOM 355  O OE1  . GLU Axp A 24  ? -2.106 30.914 75.091 1    110.36  ? 24  A 1 .
ATOM 356  O OE2  . GLU Axp A 24  ? -2.729 30.96  72.98  1    113.486 ? 24  A 1 .
ATOM 357  H H    . GLU Axp A 24  ? 2      33.955 74.746 1    62.801  ? 24  A 1 c
ATOM 358  H HA   . GLU Axp A 24  ? -0.358 35.049 73.672 1    68.909  ? 24  A 1 c
ATOM 359  H HB3  . GLU Axp A 24  ? -1.589 33.596 75.135 1    82.885  ? 24  A 1 c
ATOM 360  H HB2  . GLU Axp A 24  ? -0.238 32.854 75.484 1    83.065  ? 24  A 1 c
ATOM 361  H HG3  . GLU Axp A 24  ? -0.098 31.927 73.395 1    95.586  ? 24  A 1 c
ATOM 362  H HG2  . GLU Axp A 24  ? -1.215 32.899 72.819 1    95.669  ? 24  A 1 c
ATOM 363  N N    . SER Axp A 25  ? -1.164 36.136 75.864 1    66.242  ? 25  A 1 .
ATOM 364  C CA   . SER Axp A 25  ? -1.292 37.348 76.659 1    70.826  ? 25  A 1 .
ATOM 365  C C    . SER Axp A 25  ? -0.963 37.131 78.139 1    71.24   ? 25  A 1 .
ATOM 366  O O    . SER Axp A 25  ? -0.697 38.113 78.844 1    64.144  ? 25  A 1 .
ATOM 367  C CB   . SER Axp A 25  ? -2.667 37.942 76.492 1    70.3    ? 25  A 1 .
ATOM 368  O OG   . SER Axp A 25  ? -3.664 37.007 76.868 1    70.989  ? 25  A 1 .
ATOM 369  H H    . SER Axp A 25  ? -1.919 35.766 75.505 1    66.961  ? 25  A 1 c
ATOM 370  H HA   . SER Axp A 25  ? -0.639 38.004 76.305 1    69.859  ? 25  A 1 c
ATOM 371  H HB3  . SER Axp A 25  ? -2.798 38.201 75.56  1    70.583  ? 25  A 1 c
ATOM 372  H HB2  . SER Axp A 25  ? -2.745 38.741 77.047 1    70.586  ? 25  A 1 c
ATOM 373  H HG   . SER Axp A 25  ? -4.429 37.241 76.966 0    76.08   ? 25  A 1 c
ATOM 374  N N    . ASN Axp A 26  ? -1.005 35.866 78.603 1    66.875  ? 26  A 1 .
ATOM 375  C CA   . ASN Axp A 26  ? -0.681 35.555 79.991 1    63.092  ? 26  A 1 .
ATOM 376  C C    . ASN Axp A 26  ? 0.367  34.452 80.095 1    61.523  ? 26  A 1 .
ATOM 377  O O    . ASN Axp A 26  ? 0.465  33.818 81.139 1    60.599  ? 26  A 1 .
ATOM 378  C CB   . ASN Axp A 26  ? -1.926 35.233 80.814 1    61.902  ? 26  A 1 .
ATOM 379  C CG   . ASN Axp A 26  ? -2.42  36.429 81.603 1    68.13   ? 26  A 1 .
ATOM 380  O OD1  . ASN Axp A 26  ? -3.545 36.894 81.37  1    63.362  ? 26  A 1 .
ATOM 381  N ND2  . ASN Axp A 26  ? -1.612 36.938 82.534 1    67.196  ? 26  A 1 .
ATOM 382  H H    . ASN Axp A 26  ? -1.255 35.186 78.047 1    66.998  ? 26  A 1 c
ATOM 383  H HA   . ASN Axp A 26  ? -0.282 36.362 80.386 1    63.379  ? 26  A 1 c
ATOM 384  H HB3  . ASN Axp A 26  ? -1.728 34.504 81.433 1    63.524  ? 26  A 1 c
ATOM 385  H HB2  . ASN Axp A 26  ? -2.637 34.933 80.213 1    63.565  ? 26  A 1 c
ATOM 386  H HD21 . ASN Axp A 26  ? -1.846 37.678 82.964 1    67.441  ? 26  A 1 c
ATOM 387  H HD22 . ASN Axp A 26  ? -0.843 36.538 82.721 1    67.434  ? 26  A 1 c
ATOM 388  N N    . GLY Axp A 27  ? 1.193  34.279 79.053 1    66.18   ? 27  A 1 .
ATOM 389  C CA   . GLY Axp A 27  ? 2.244  33.268 79.043 1    67.919  ? 27  A 1 .
ATOM 390  C C    . GLY Axp A 27  ? 3.543  33.775 79.678 1    70.707  ? 27  A 1 .
ATOM 391  O O    . GLY Axp A 27  ? 3.596  34.897 80.188 1    86.746  ? 27  A 1 .
ATOM 392  H H    . GLY Axp A 27  ? 1.101  34.817 78.319 1    65.428  ? 27  A 1 c
ATOM 393  H HA3  . GLY Axp A 27  ? 2.42   33.001 78.11  1    68.089  ? 27  A 1 c
ATOM 394  H HA2  . GLY Axp A 27  ? 1.93   32.47  79.531 1    68.025  ? 27  A 1 c
ATOM 395  N N    . PRO Axp A 28  ? 4.653  33.001 79.63  1    66.954  ? 28  A 1 .
ATOM 396  C CA   . PRO Axp A 28  ? 5.887  33.395 80.285 1    64.576  ? 28  A 1 .
ATOM 397  C C    . PRO Axp A 28  ? 6.801  34.21  79.383 1    67.705  ? 28  A 1 .
ATOM 398  O O    . PRO Axp A 28  ? 7.191  33.755 78.309 1    87.558  ? 28  A 1 .
ATOM 399  C CB   . PRO Axp A 28  ? 6.532  32.055 80.592 1    62.384  ? 28  A 1 .
ATOM 400  C CG   . PRO Axp A 28  ? 6.199  31.252 79.334 1    62.588  ? 28  A 1 .
ATOM 401  C CD   . PRO Axp A 28  ? 4.826  31.742 78.882 1    67.732  ? 28  A 1 .
ATOM 402  H HA   . PRO Axp A 28  ? 5.692  33.883 81.108 1    64.994  ? 28  A 1 c
ATOM 403  H HB3  . PRO Axp A 28  ? 6.138  31.647 81.388 1    62.962  ? 28  A 1 c
ATOM 404  H HB2  . PRO Axp A 28  ? 7.496  32.146 80.711 1    63.139  ? 28  A 1 c
ATOM 405  H HG3  . PRO Axp A 28  ? 6.17   30.296 79.533 1    63.831  ? 28  A 1 c
ATOM 406  H HG2  . PRO Axp A 28  ? 6.866  31.404 78.636 1    63.845  ? 28  A 1 c
ATOM 407  H HD3  . PRO Axp A 28  ? 4.806  31.906 77.919 1    66.378  ? 28  A 1 c
ATOM 408  H HD2  . PRO Axp A 28  ? 4.126  31.102 79.115 1    66.383  ? 28  A 1 c
ATOM 409  N N    . VAL Axp A 29  ? 7.169  35.408 79.82  1    58.701  ? 29  A 1 .
ATOM 410  C CA   . VAL Axp A 29  ? 8.063  36.211 79.013 1    56.771  ? 29  A 1 .
ATOM 411  C C    . VAL Axp A 29  ? 9.455  35.606 79.084 1    52.154  ? 29  A 1 .
ATOM 412  O O    . VAL Axp A 29  ? 9.904  35.248 80.17  1    54.624  ? 29  A 1 .
ATOM 413  C CB   . VAL Axp A 29  ? 8.083  37.666 79.5   1    60.563  ? 29  A 1 .
ATOM 414  C CG1  . VAL Axp A 29  ? 9.058  38.491 78.669 1    61.282  ? 29  A 1 .
ATOM 415  C CG2  . VAL Axp A 29  ? 6.676  38.265 79.517 1    61.254  ? 29  A 1 .
ATOM 416  H H    . VAL Axp A 29  ? 6.876  35.723 80.627 1    60.363  ? 29  A 1 c
ATOM 417  H HA   . VAL Axp A 29  ? 7.752  36.194 78.089 1    56.973  ? 29  A 1 c
ATOM 418  H HB   . VAL Axp A 29  ? 8.415  37.655 80.428 1    60.207  ? 29  A 1 c
ATOM 419  H HG11 . VAL Axp A 29  ? 9.03   38.194 77.745 1    60.803  ? 29  A 1 c
ATOM 420  H HG12 . VAL Axp A 29  ? 9.958  38.378 79.017 1    60.858  ? 29  A 1 c
ATOM 421  H HG13 . VAL Axp A 29  ? 8.811  39.43  78.714 1    60.979  ? 29  A 1 c
ATOM 422  H HG21 . VAL Axp A 29  ? 6.732  39.222 79.677 1    61.103  ? 29  A 1 c
ATOM 423  H HG22 . VAL Axp A 29  ? 6.154  37.851 80.224 1    61.124  ? 29  A 1 c
ATOM 424  H HG23 . VAL Axp A 29  ? 6.245  38.105 78.661 1    61.075  ? 29  A 1 c
ATOM 425  N N    . LYS Axp A 30  ? 10.128 35.533 77.929 1    50.842  ? 30  A 1 .
ATOM 426  C CA   . LYS Axp A 30  ? 11.491 35.033 77.876 1    57.931  ? 30  A 1 .
ATOM 427  C C    . LYS Axp A 30  ? 12.473 36.185 77.659 1    58.429  ? 30  A 1 .
ATOM 428  O O    . LYS Axp A 30  ? 12.495 36.8   76.599 1    60.945  ? 30  A 1 .
ATOM 429  C CB   . LYS Axp A 30  ? 11.673 33.983 76.776 1    59.941  ? 30  A 1 .
ATOM 430  C CG   . LYS Axp A 30  ? 13.003 33.243 76.813 1    61.184  ? 30  A 1 .
ATOM 431  C CD   . LYS Axp A 30  ? 13.229 32.55  78.15  1    63.908  ? 30  A 1 .
ATOM 432  C CE   . LYS Axp A 30  ? 14.328 31.529 78.137 1    68.678  ? 30  A 1 .
ATOM 433  N NZ   . LYS Axp A 30  ? 15.686 32.083 78.214 1    62.712  ? 30  A 1 .
ATOM 434  H H    . LYS Axp A 30  ? 9.726  35.803 77.154 1    52.744  ? 30  A 1 c
ATOM 435  H HA   . LYS Axp A 30  ? 11.695 34.607 78.744 1    56.962  ? 30  A 1 c
ATOM 436  H HB3  . LYS Axp A 30  ? 11.586 34.422 75.903 1    59.759  ? 30  A 1 c
ATOM 437  H HB2  . LYS Axp A 30  ? 10.95  33.323 76.85  1    59.76   ? 30  A 1 c
ATOM 438  H HG3  . LYS Axp A 30  ? 13.73  33.882 76.65  1    61.494  ? 30  A 1 c
ATOM 439  H HG2  . LYS Axp A 30  ? 13.014 32.574 76.094 1    61.53   ? 30  A 1 c
ATOM 440  H HD3  . LYS Axp A 30  ? 12.394 32.112 78.422 1    64.3    ? 30  A 1 c
ATOM 441  H HD2  . LYS Axp A 30  ? 13.44  33.23  78.826 1    64.251  ? 30  A 1 c
ATOM 442  H HE3  . LYS Axp A 30  ? 14.256 31     77.323 1    66.085  ? 30  A 1 c
ATOM 443  H HE2  . LYS Axp A 30  ? 14.2   30.924 78.89  1    66.109  ? 30  A 1 c
ATOM 444  H HZ1  . LYS Axp A 30  ? 15.692 32.822 78.737 1    64.407  ? 30  A 1 c
ATOM 445  H HZ2  . LYS Axp A 30  ? 15.972 32.305 77.383 1    64.472  ? 30  A 1 c
ATOM 446  H HZ3  . LYS Axp A 30  ? 16.248 31.465 78.566 1    64.472  ? 30  A 1 c
ATOM 447  N N    . VAL Axp A 31  ? 13.328 36.416 78.662 1    55.674  ? 31  A 1 .
ATOM 448  C CA   . VAL Axp A 31  ? 14.234 37.553 78.7   1    49.838  ? 31  A 1 .
ATOM 449  C C    . VAL Axp A 31  ? 15.679 37.091 78.489 1    43.826  ? 31  A 1 .
ATOM 450  O O    . VAL Axp A 31  ? 16.327 36.576 79.405 1    41.735  ? 31  A 1 .
ATOM 451  C CB   . VAL Axp A 31  ? 14.095 38.273 80.053 1    50.804  ? 31  A 1 .
ATOM 452  C CG1  . VAL Axp A 31  ? 14.776 39.638 79.991 1    52.608  ? 31  A 1 .
ATOM 453  C CG2  . VAL Axp A 31  ? 12.64  38.352 80.53  1    46.868  ? 31  A 1 .
ATOM 454  H H    . VAL Axp A 31  ? 13.349 35.828 79.362 1    54.914  ? 31  A 1 c
ATOM 455  H HA   . VAL Axp A 31  ? 13.991 38.173 77.989 1    49.823  ? 31  A 1 c
ATOM 456  H HB   . VAL Axp A 31  ? 14.584 37.734 80.718 1    50.103  ? 31  A 1 c
ATOM 457  H HG11 . VAL Axp A 31  ? 14.474 40.117 79.201 1    52.038  ? 31  A 1 c
ATOM 458  H HG12 . VAL Axp A 31  ? 15.74  39.519 79.948 1    52.017  ? 31  A 1 c
ATOM 459  H HG13 . VAL Axp A 31  ? 14.55  40.15  80.785 1    52.027  ? 31  A 1 c
ATOM 460  H HG21 . VAL Axp A 31  ? 12.559 39.037 81.215 1    48.056  ? 31  A 1 c
ATOM 461  H HG22 . VAL Axp A 31  ? 12.371 37.494 80.899 1    48.065  ? 31  A 1 c
ATOM 462  H HG23 . VAL Axp A 31  ? 12.065 38.575 79.78  1    48.13   ? 31  A 1 c
ATOM 463  N N    . TRP Axp A 32  ? 16.193 37.301 77.274 1    41.002  ? 32  A 1 .
ATOM 464  C CA   . TRP Axp A 32  ? 17.529 36.844 76.923 1    40.668  ? 32  A 1 .
ATOM 465  C C    . TRP Axp A 32  ? 18.348 37.986 76.351 1    38.403  ? 32  A 1 .
ATOM 466  O O    . TRP Axp A 32  ? 17.835 38.873 75.686 1    34.906  ? 32  A 1 .
ATOM 467  C CB   . TRP Axp A 32  ? 17.504 35.685 75.915 1    42.498  ? 32  A 1 .
ATOM 468  C CG   . TRP Axp A 32  ? 16.789 35.989 74.627 1    41.863  ? 32  A 1 .
ATOM 469  C CD1  . TRP Axp A 32  ? 15.448 35.889 74.401 1    42.199  ? 32  A 1 .
ATOM 470  C CD2  . TRP Axp A 32  ? 17.376 36.42  73.383 1    39.236  ? 32  A 1 .
ATOM 471  N NE1  . TRP Axp A 32  ? 15.163 36.247 73.111 1    42.148  ? 32  A 1 .
ATOM 472  C CE2  . TRP Axp A 32  ? 16.319 36.573 72.455 1    38.609  ? 32  A 1 .
ATOM 473  C CE3  . TRP Axp A 32  ? 18.676 36.684 72.963 1    38.831  ? 32  A 1 .
ATOM 474  C CZ2  . TRP Axp A 32  ? 16.513 36.983 71.138 1    34.825  ? 32  A 1 .
ATOM 475  C CZ3  . TRP Axp A 32  ? 18.868 37.086 71.657 1    39.137  ? 32  A 1 .
ATOM 476  C CH2  . TRP Axp A 32  ? 17.804 37.234 70.759 1    36.569  ? 32  A 1 .
ATOM 477  H H    . TRP Axp A 32  ? 15.698 37.743 76.645 1    41.701  ? 32  A 1 c
ATOM 478  H HA   . TRP Axp A 32  ? 17.974 36.524 77.748 1    40.668  ? 32  A 1 c
ATOM 479  H HB3  . TRP Axp A 32  ? 17.074 34.914 76.341 1    41.937  ? 32  A 1 c
ATOM 480  H HB2  . TRP Axp A 32  ? 18.43  35.433 75.711 1    41.959  ? 32  A 1 c
ATOM 481  H HD1  . TRP Axp A 32  ? 14.802 35.635 75.04  1    42.053  ? 32  A 1 c
ATOM 482  H HE1  . TRP Axp A 32  ? 14.365 36.259 72.761 1    41.332  ? 32  A 1 c
ATOM 483  H HE3  . TRP Axp A 32  ? 19.403 36.59  73.555 1    38.976  ? 32  A 1 c
ATOM 484  H HZ2  . TRP Axp A 32  ? 15.793 37.081 70.54  1    36.274  ? 32  A 1 c
ATOM 485  H HZ3  . TRP Axp A 32  ? 19.743 37.273 71.361 1    38.444  ? 32  A 1 c
ATOM 486  H HH2  . TRP Axp A 32  ? 17.979 37.514 69.879 1    36.722  ? 32  A 1 c
ATOM 487  N N    . GLY Axp A 33  ? 19.646 37.919 76.596 1    38.461  ? 33  A 1 .
ATOM 488  C CA   . GLY Axp A 33  ? 20.548 38.898 76.036 1    41.579  ? 33  A 1 .
ATOM 489  C C    . GLY Axp A 33  ? 21.819 38.969 76.865 1    47.614  ? 33  A 1 .
ATOM 490  O O    . GLY Axp A 33  ? 22.166 37.995 77.542 1    49.953  ? 33  A 1 .
ATOM 491  H H    . GLY Axp A 33  ? 19.982 37.248 77.118 1    39.206  ? 33  A 1 c
ATOM 492  H HA3  . GLY Axp A 33  ? 20.109 39.781 76.023 1    42.039  ? 33  A 1 c
ATOM 493  H HA2  . GLY Axp A 33  ? 20.768 38.648 75.108 1    42.061  ? 33  A 1 c
ATOM 494  N N    . SER Axp A 34  ? 22.465 40.148 76.815 1    49.387  ? 34  A 1 .
ATOM 495  C CA   . SER Axp A 34  ? 23.757 40.369 77.446 1    45.973  ? 34  A 1 .
ATOM 496  C C    . SER Axp A 34  ? 24.063 41.861 77.568 1    42.488  ? 34  A 1 .
ATOM 497  O O    . SER Axp A 34  ? 23.496 42.669 76.844 1    39.138  ? 34  A 1 .
ATOM 498  C CB   . SER Axp A 34  ? 24.841 39.64  76.681 1    47.229  ? 34  A 1 .
ATOM 499  O OG   . SER Axp A 34  ? 24.71  39.838 75.279 1    49.89   ? 34  A 1 .
ATOM 500  H H    . SER Axp A 34  ? 22.079 40.843 76.364 1    48.029  ? 34  A 1 c
ATOM 501  H HA   . SER Axp A 34  ? 23.716 39.991 78.361 1    46.279  ? 34  A 1 c
ATOM 502  H HB3  . SER Axp A 34  ? 24.788 38.685 76.879 1    47.649  ? 34  A 1 c
ATOM 503  H HB2  . SER Axp A 34  ? 25.714 39.963 76.971 1    47.635  ? 34  A 1 c
ATOM 504  H HG   . SER Axp A 34  ? 25.433 39.466 74.971 0    52.17   ? 34  A 1 c
ATOM 505  N N    . ALA Axp A 35  ? 24.981 42.205 78.484 1    44.952  ? 35  A 1 .
ATOM 506  C CA   . ALA Axp A 35  ? 25.454 43.574 78.684 1    45.58   ? 35  A 1 .
ATOM 507  C C    . ALA Axp A 35  ? 26.952 43.569 78.957 1    49.911  ? 35  A 1 .
ATOM 508  O O    . ALA Axp A 35  ? 27.434 42.684 79.654 1    53.037  ? 35  A 1 .
ATOM 509  C CB   . ALA Axp A 35  ? 24.726 44.237 79.834 1    44.314  ? 35  A 1 .
ATOM 510  H H    . ALA Axp A 35  ? 25.331 41.548 79.014 1    44.547  ? 35  A 1 c
ATOM 511  H HA   . ALA Axp A 35  ? 25.291 44.09  77.848 1    45.939  ? 35  A 1 c
ATOM 512  H HB3  . ALA Axp A 35  ? 25.007 45.165 79.908 1    44.732  ? 35  A 1 c
ATOM 513  H HB2  . ALA Axp A 35  ? 24.932 43.773 80.662 1    44.689  ? 35  A 1 c
ATOM 514  H HB1  . ALA Axp A 35  ? 23.768 44.204 79.677 1    44.657  ? 35  A 1 c
ATOM 515  N N    . LYS Axp A 36  ? 27.667 44.59  78.461 1    56.956  ? 36  A 1 .
ATOM 516  C CA   . LYS Axp A 36  ? 29.126 44.593 78.455 1    58.728  ? 36  A 1 .
ATOM 517  C C    . LYS Axp A 36  ? 29.678 45.78  79.242 1    55.029  ? 36  A 1 .
ATOM 518  O O    . LYS Axp A 36  ? 29.056 46.839 79.302 1    45.748  ? 36  A 1 .
ATOM 519  C CB   . LYS Axp A 36  ? 29.664 44.613 77.019 1    61.878  ? 36  A 1 .
ATOM 520  C CG   . LYS Axp A 36  ? 29.059 43.511 76.152 1    69.726  ? 36  A 1 .
ATOM 521  C CD   . LYS Axp A 36  ? 29.844 43.115 74.904 1    76.805  ? 36  A 1 .
ATOM 522  C CE   . LYS Axp A 36  ? 29.483 41.73  74.384 1    73.391  ? 36  A 1 .
ATOM 523  N NZ   . LYS Axp A 36  ? 30.321 41.256 73.273 1    67.59   ? 36  A 1 .
ATOM 524  H H    . LYS Axp A 36  ? 27.227 45.313 78.115 1    55.412  ? 36  A 1 c
ATOM 525  H HA   . LYS Axp A 36  ? 29.44  43.76  78.888 1    58.18   ? 36  A 1 c
ATOM 526  H HB3  . LYS Axp A 36  ? 30.639 44.503 77.038 1    62.917  ? 36  A 1 c
ATOM 527  H HB2  . LYS Axp A 36  ? 29.465 45.483 76.612 1    62.876  ? 36  A 1 c
ATOM 528  H HG3  . LYS Axp A 36  ? 28.163 43.801 75.876 1    69.288  ? 36  A 1 c
ATOM 529  H HG2  . LYS Axp A 36  ? 28.944 42.714 76.713 1    69.331  ? 36  A 1 c
ATOM 530  H HD3  . LYS Axp A 36  ? 30.804 43.137 75.11  1    74.28   ? 36  A 1 c
ATOM 531  H HD2  . LYS Axp A 36  ? 29.673 43.776 74.197 1    74.346  ? 36  A 1 c
ATOM 532  H HE3  . LYS Axp A 36  ? 28.555 41.739 74.088 1    72.708  ? 36  A 1 c
ATOM 533  H HE2  . LYS Axp A 36  ? 29.552 41.091 75.116 1    72.689  ? 36  A 1 c
ATOM 534  H HZ1  . LYS Axp A 36  ? 31.146 41.044 73.581 1    69.325  ? 36  A 1 c
ATOM 535  H HZ2  . LYS Axp A 36  ? 30.395 41.907 72.647 1    69.325  ? 36  A 1 c
ATOM 536  H HZ3  . LYS Axp A 36  ? 29.945 40.523 72.897 1    69.325  ? 36  A 1 c
ATOM 537  N N    . GLY Axp A 37  ? 30.862 45.569 79.833 1    60.303  ? 37  A 1 .
ATOM 538  C CA   . GLY Axp A 37  ? 31.675 46.64  80.388 1    63.95   ? 37  A 1 .
ATOM 539  C C    . GLY Axp A 37  ? 31.446 46.832 81.885 1    60.802  ? 37  A 1 .
ATOM 540  O O    . GLY Axp A 37  ? 31.301 47.952 82.369 1    55.823  ? 37  A 1 .
ATOM 541  H H    . GLY Axp A 37  ? 31.178 44.713 79.892 1    59.771  ? 37  A 1 c
ATOM 542  H HA3  . GLY Axp A 37  ? 31.473 47.478 79.915 1    62.258  ? 37  A 1 c
ATOM 543  H HA2  . GLY Axp A 37  ? 32.613 46.426 80.23  1    62.349  ? 37  A 1 c
ATOM 544  N N    . LEU Axp A 38  ? 31.467 45.724 82.621 1    62.235  ? 38  A 1 .
ATOM 545  C CA   . LEU Axp A 38  ? 31.105 45.74  84.028 1    65.923  ? 38  A 1 .
ATOM 546  C C    . LEU Axp A 38  ? 32.322 45.451 84.905 1    71.817  ? 38  A 1 .
ATOM 547  O O    . LEU Axp A 38  ? 33.44  45.284 84.406 1    73.925  ? 38  A 1 .
ATOM 548  C CB   . LEU Axp A 38  ? 29.982 44.724 84.239 1    65.892  ? 38  A 1 .
ATOM 549  C CG   . LEU Axp A 38  ? 28.672 45.044 83.514 1    68.46   ? 38  A 1 .
ATOM 550  C CD1  . LEU Axp A 38  ? 27.815 43.82  83.308 1    68.71   ? 38  A 1 .
ATOM 551  C CD2  . LEU Axp A 38  ? 27.903 46.108 84.281 1    71.834  ? 38  A 1 .
ATOM 552  H H    . LEU Axp A 38  ? 31.71  44.934 82.235 1    62.844  ? 38  A 1 c
ATOM 553  H HA   . LEU Axp A 38  ? 30.766 46.642 84.255 1    66.137  ? 38  A 1 c
ATOM 554  H HB3  . LEU Axp A 38  ? 29.797 44.661 85.204 1    66.611  ? 38  A 1 c
ATOM 555  H HB2  . LEU Axp A 38  ? 30.3   43.843 83.935 1    66.565  ? 38  A 1 c
ATOM 556  H HG   . LEU Axp A 38  ? 28.895 45.413 82.621 1    68.604  ? 38  A 1 c
ATOM 557  H HD11 . LEU Axp A 38  ? 28.29  43.181 82.75  1    68.635  ? 38  A 1 c
ATOM 558  H HD12 . LEU Axp A 38  ? 26.984 44.074 82.872 1    68.635  ? 38  A 1 c
ATOM 559  H HD13 . LEU Axp A 38  ? 27.618 43.413 84.168 1    68.635  ? 38  A 1 c
ATOM 560  H HD21 . LEU Axp A 38  ? 28.428 46.926 84.317 1    70.78   ? 38  A 1 c
ATOM 561  H HD22 . LEU Axp A 38  ? 27.729 45.796 85.185 1    70.783  ? 38  A 1 c
ATOM 562  H HD23 . LEU Axp A 38  ? 27.059 46.286 83.833 1    70.806  ? 38  A 1 c
ATOM 563  N N    . THR Axp A 39  ? 32.082 45.462 86.225 1    73.268  ? 39  A 1 .
ATOM 564  C CA   . THR Axp A 39  ? 33.046 44.997 87.209 1    67.943  ? 39  A 1 .
ATOM 565  C C    . THR Axp A 39  ? 32.665 43.573 87.59  1    63.78   ? 39  A 1 .
ATOM 566  O O    . THR Axp A 39  ? 31.563 43.121 87.269 1    59.696  ? 39  A 1 .
ATOM 567  C CB   . THR Axp A 39  ? 33.084 45.929 88.423 1    64.86   ? 39  A 1 .
ATOM 568  O OG1  . THR Axp A 39  ? 31.759 46.089 88.933 1    60.612  ? 39  A 1 .
ATOM 569  C CG2  . THR Axp A 39  ? 33.683 47.282 88.075 1    63.382  ? 39  A 1 .
ATOM 570  H H    . THR Axp A 39  ? 31.281 45.784 86.523 1    71.568  ? 39  A 1 c
ATOM 571  H HA   . THR Axp A 39  ? 33.936 44.986 86.796 1    67.644  ? 39  A 1 c
ATOM 572  H HB   . THR Axp A 39  ? 33.646 45.516 89.122 1    64.278  ? 39  A 1 c
ATOM 573  H HG1  . THR Axp A 39  ? 31.238 46.476 88.318 0    71.58   ? 39  A 1 c
ATOM 574  H HG21 . THR Axp A 39  ? 33.705 47.842 88.87  1    63.826  ? 39  A 1 c
ATOM 575  H HG22 . THR Axp A 39  ? 33.14  47.712 87.393 1    63.861  ? 39  A 1 c
ATOM 576  H HG23 . THR Axp A 39  ? 34.587 47.161 87.74  1    63.826  ? 39  A 1 c
ATOM 577  N N    . GLU Axp A 40  ? 33.583 42.884 88.28  1    58.743  ? 40  A 1 .
ATOM 578  C CA   . GLU Axp A 40  ? 33.352 41.515 88.708 1    59.128  ? 40  A 1 .
ATOM 579  C C    . GLU Axp A 40  ? 32.368 41.506 89.88  1    62.247  ? 40  A 1 .
ATOM 580  O O    . GLU Axp A 40  ? 32.516 42.298 90.812 1    64.552  ? 40  A 1 .
ATOM 581  C CB   . GLU Axp A 40  ? 34.679 40.864 89.09  1    59.778  ? 40  A 1 .
ATOM 582  C CG   . GLU Axp A 40  ? 34.554 39.402 89.514 1    65.485  ? 40  A 1 .
ATOM 583  C CD   . GLU Axp A 40  ? 35.881 38.745 89.872 1    75.243  ? 40  A 1 .
ATOM 584  O OE1  . GLU Axp A 40  ? 36.878 39.473 90.089 1    82.744  ? 40  A 1 .
ATOM 585  O OE2  . GLU Axp A 40  ? 35.942 37.495 89.895 1    77.397  ? 40  A 1 .
ATOM 586  H H    . GLU Axp A 40  ? 34.368 43.291 88.512 1    60.055  ? 40  A 1 c
ATOM 587  H HA   . GLU Axp A 40  ? 32.957 41.013 87.951 1    59.72   ? 40  A 1 c
ATOM 588  H HB3  . GLU Axp A 40  ? 35.079 41.375 89.825 1    60.982  ? 40  A 1 c
ATOM 589  H HB2  . GLU Axp A 40  ? 35.288 40.915 88.326 1    60.907  ? 40  A 1 c
ATOM 590  H HG3  . GLU Axp A 40  ? 34.14  38.893 88.785 1    66.215  ? 40  A 1 c
ATOM 591  H HG2  . GLU Axp A 40  ? 33.96  39.343 90.292 1    66.202  ? 40  A 1 c
ATOM 592  N N    . GLY Axp A 41  ? 31.368 40.605 89.819 1    58.059  ? 41  A 1 .
ATOM 593  C CA   . GLY Axp A 41  ? 30.444 40.363 90.922 1    51.239  ? 41  A 1 .
ATOM 594  C C    . GLY Axp A 41  ? 29     40.262 90.445 1    45.357  ? 41  A 1 .
ATOM 595  O O    . GLY Axp A 41  ? 28.742 40.081 89.265 1    37.436  ? 41  A 1 .
ATOM 596  H H    . GLY Axp A 41  ? 31.261 40.119 89.052 1    57.42   ? 41  A 1 c
ATOM 597  H HA3  . GLY Axp A 41  ? 30.52  41.095 91.576 1    51.544  ? 41  A 1 c
ATOM 598  H HA2  . GLY Axp A 41  ? 30.698 39.525 91.375 1    51.401  ? 41  A 1 c
ATOM 599  N N    . LEU Axp A 42  ? 28.056 40.383 91.385 1    47.886  ? 42  A 1 .
ATOM 600  C CA   . LEU Axp A 42  ? 26.633 40.35  91.076 1    49.613  ? 42  A 1 .
ATOM 601  C C    . LEU Axp A 42  ? 26.085 41.772 91.026 1    54.418  ? 42  A 1 .
ATOM 602  O O    . LEU Axp A 42  ? 26.511 42.639 91.789 1    57.931  ? 42  A 1 .
ATOM 603  C CB   . LEU Axp A 42  ? 25.865 39.538 92.111 1    50.172  ? 42  A 1 .
ATOM 604  C CG   . LEU Axp A 42  ? 26.463 38.169 92.431 1    58.197  ? 42  A 1 .
ATOM 605  C CD1  . LEU Axp A 42  ? 25.709 37.45  93.539 1    62.631  ? 42  A 1 .
ATOM 606  C CD2  . LEU Axp A 42  ? 26.495 37.344 91.166 1    60.666  ? 42  A 1 .
ATOM 607  H H    . LEU Axp A 42  ? 28.311 40.49  92.256 1    47.702  ? 42  A 1 c
ATOM 608  H HA   . LEU Axp A 42  ? 26.513 39.934 90.185 1    50.251  ? 42  A 1 c
ATOM 609  H HB3  . LEU Axp A 42  ? 24.945 39.409 91.783 1    51.815  ? 42  A 1 c
ATOM 610  H HB2  . LEU Axp A 42  ? 25.821 40.062 92.944 1    51.787  ? 42  A 1 c
ATOM 611  H HG   . LEU Axp A 42  ? 27.398 38.302 92.736 1    57.793  ? 42  A 1 c
ATOM 612  H HD11 . LEU Axp A 42  ? 25.627 38.036 94.31  1    61.289  ? 42  A 1 c
ATOM 613  H HD12 . LEU Axp A 42  ? 26.193 36.647 93.793 1    61.289  ? 42  A 1 c
ATOM 614  H HD13 . LEU Axp A 42  ? 24.823 37.206 93.223 1    61.289  ? 42  A 1 c
ATOM 615  H HD21 . LEU Axp A 42  ? 27.219 37.652 90.594 1    59.841  ? 42  A 1 c
ATOM 616  H HD22 . LEU Axp A 42  ? 25.65  37.436 90.694 1    59.79   ? 42  A 1 c
ATOM 617  H HD23 . LEU Axp A 42  ? 26.639 36.41  91.391 1    59.896  ? 42  A 1 c
ATOM 618  N N    . HIS Axp A 43  ? 25.098 41.98  90.147 1    60.305  ? 43  A 1 .
ATOM 619  C CA   . HIS Axp A 43  ? 24.501 43.288 89.928 1    61.605  ? 43  A 1 .
ATOM 620  C C    . HIS Axp A 43  ? 22.972 43.197 89.921 1    55.624  ? 43  A 1 .
ATOM 621  O O    . HIS Axp A 43  ? 22.395 42.246 89.383 1    49.971  ? 43  A 1 .
ATOM 622  C CB   . HIS Axp A 43  ? 25.019 43.866 88.613 1    66.168  ? 43  A 1 .
ATOM 623  C CG   . HIS Axp A 43  ? 26.491 44.095 88.589 1    68.514  ? 43  A 1 .
ATOM 624  N ND1  . HIS Axp A 43  ? 27.06  45.327 88.824 1    72.894  ? 43  A 1 .
ATOM 625  C CD2  . HIS Axp A 43  ? 27.502 43.256 88.322 1    70.197  ? 43  A 1 .
ATOM 626  C CE1  . HIS Axp A 43  ? 28.377 45.224 88.713 1    74.825  ? 43  A 1 .
ATOM 627  N NE2  . HIS Axp A 43  ? 28.668 43.972 88.404 1    74.513  ? 43  A 1 .
ATOM 628  H H    . HIS Axp A 43  ? 24.78  41.272 89.664 1    58.979  ? 43  A 1 c
ATOM 629  H HA   . HIS Axp A 43  ? 24.773 43.886 90.667 1    60.822  ? 43  A 1 c
ATOM 630  H HB3  . HIS Axp A 43  ? 24.561 44.716 88.442 1    65.406  ? 43  A 1 c
ATOM 631  H HB2  . HIS Axp A 43  ? 24.782 43.25  87.885 1    65.593  ? 43  A 1 c
ATOM 632  H HD1  . HIS Axp A 43  ? 26.545 46.071 88.957 0    64.18   ? 43  A 1 c
ATOM 633  H HD2  . HIS Axp A 43  ? 27.433 42.344 88.116 1    70.768  ? 43  A 1 c
ATOM 634  H HE1  . HIS Axp A 43  ? 28.998 45.919 88.834 1    74.212  ? 43  A 1 c
ATOM 635  H HE2  . HIS Axp A 43  ? 29.381 43.639 88.219 0    66.21   ? 43  A 1 c
ATOM 636  N N    . GLY Axp A 44  ? 22.331 44.206 90.532 1    51.41   ? 44  A 1 .
ATOM 637  C CA   . GLY Axp A 44  ? 20.883 44.235 90.647 1    51.133  ? 44  A 1 .
ATOM 638  C C    . GLY Axp A 44  ? 20.243 44.49  89.29  1    49.433  ? 44  A 1 .
ATOM 639  O O    . GLY Axp A 44  ? 20.421 45.57  88.751 1    45.761  ? 44  A 1 .
ATOM 640  H H    . GLY Axp A 44  ? 22.814 44.889 90.898 1    52.447  ? 44  A 1 c
ATOM 641  H HA3  . GLY Axp A 44  ? 20.622 44.947 91.277 1    50.824  ? 44  A 1 c
ATOM 642  H HA2  . GLY Axp A 44  ? 20.569 43.374 91.011 1    50.863  ? 44  A 1 c
ATOM 643  N N    . PHE Axp A 45  ? 19.493 43.496 88.781 1    51.728  ? 45  A 1 .
ATOM 644  C CA   . PHE Axp A 45  ? 18.92  43.522 87.441 1    48.16   ? 45  A 1 .
ATOM 645  C C    . PHE Axp A 45  ? 17.394 43.452 87.516 1    42.332  ? 45  A 1 .
ATOM 646  O O    . PHE Axp A 45  ? 16.85  42.375 87.769 1    38.349  ? 45  A 1 .
ATOM 647  C CB   . PHE Axp A 45  ? 19.519 42.351 86.656 1    48.611  ? 45  A 1 .
ATOM 648  C CG   . PHE Axp A 45  ? 19.114 42.333 85.193 1    54.722  ? 45  A 1 .
ATOM 649  C CD1  . PHE Axp A 45  ? 19.564 43.327 84.334 1    59.904  ? 45  A 1 .
ATOM 650  C CD2  . PHE Axp A 45  ? 18.304 41.328 84.673 1    59.645  ? 45  A 1 .
ATOM 651  C CE1  . PHE Axp A 45  ? 19.204 43.326 82.996 1    62.055  ? 45  A 1 .
ATOM 652  C CE2  . PHE Axp A 45  ? 17.943 41.334 83.333 1    62.572  ? 45  A 1 .
ATOM 653  C CZ   . PHE Axp A 45  ? 18.4   42.328 82.494 1    61.768  ? 45  A 1 .
ATOM 654  H H    . PHE Axp A 45  ? 19.331 42.763 89.302 1    50.361  ? 45  A 1 c
ATOM 655  H HA   . PHE Axp A 45  ? 19.182 44.371 86.995 1    47.717  ? 45  A 1 c
ATOM 656  H HB3  . PHE Axp A 45  ? 19.235 41.511 87.078 1    49.874  ? 45  A 1 c
ATOM 657  H HB2  . PHE Axp A 45  ? 20.499 42.404 86.715 1    49.847  ? 45  A 1 c
ATOM 658  H HD1  . PHE Axp A 45  ? 20.117 44.015 84.669 1    58.976  ? 45  A 1 c
ATOM 659  H HD2  . PHE Axp A 45  ? 17.987 40.644 85.241 1    59.03   ? 45  A 1 c
ATOM 660  H HE1  . PHE Axp A 45  ? 19.516 44.01  82.426 1    61.402  ? 45  A 1 c
ATOM 661  H HE2  . PHE Axp A 45  ? 17.392 40.648 82.993 1    61.606  ? 45  A 1 c
ATOM 662  H HZ   . PHE Axp A 45  ? 18.154 42.33  81.583 1    61.783  ? 45  A 1 c
ATOM 663  N N    . HIS Axp A 46  ? 16.721 44.598 87.286 1    39.747  ? 46  A 1 .
ATOM 664  C CA   . HIS Axp A 46  ? 15.278 44.676 87.475 1    40.447  ? 46  A 1 .
ATOM 665  C C    . HIS Axp A 46  ? 14.604 45.841 86.748 1    40.873  ? 46  A 1 .
ATOM 666  O O    . HIS Axp A 46  ? 15.217 46.86  86.468 1    34.865  ? 46  A 1 .
ATOM 667  C CB   . HIS Axp A 46  ? 14.917 44.691 88.962 1    39.484  ? 46  A 1 .
ATOM 668  C CG   . HIS Axp A 46  ? 15.944 45.339 89.811 1    38.145  ? 46  A 1 .
ATOM 669  N ND1  . HIS Axp A 46  ? 16.359 44.758 90.989 1    38.687  ? 46  A 1 .
ATOM 670  C CD2  . HIS Axp A 46  ? 16.652 46.454 89.667 1    36.148  ? 46  A 1 .
ATOM 671  C CE1  . HIS Axp A 46  ? 17.288 45.529 91.537 1    36.845  ? 46  A 1 .
ATOM 672  N NE2  . HIS Axp A 46  ? 17.475 46.562 90.75  1    35.424  ? 46  A 1 .
ATOM 673  H H    . HIS Axp A 46  ? 17.172 45.342 87.007 1    40.614  ? 46  A 1 c
ATOM 674  H HA   . HIS Axp A 46  ? 14.906 43.84  87.099 1    40.263  ? 46  A 1 c
ATOM 675  H HB3  . HIS Axp A 46  ? 14.798 43.768 89.264 1    39.635  ? 46  A 1 c
ATOM 676  H HB2  . HIS Axp A 46  ? 14.063 45.161 89.078 1    39.437  ? 46  A 1 c
ATOM 677  H HD1  . HIS Axp A 46  ? 16.054 43.98  91.276 0    58.05   ? 46  A 1 c
ATOM 678  H HD2  . HIS Axp A 46  ? 16.594 47.065 88.959 1    36.698  ? 46  A 1 c
ATOM 679  H HE1  . HIS Axp A 46  ? 17.732 45.366 92.352 1    36.929  ? 46  A 1 c
ATOM 680  H HE2  . HIS Axp A 46  ? 17.991 47.234 90.897 0    57.82   ? 46  A 1 c
ATOM 681  N N    . VAL Axp A 47  ? 13.305 45.642 86.474 1    45.146  ? 47  A 1 .
ATOM 682  C CA   . VAL Axp A 47  ? 12.46  46.573 85.748 1    46.622  ? 47  A 1 .
ATOM 683  C C    . VAL Axp A 47  ? 11.877 47.562 86.747 1    45.561  ? 47  A 1 .
ATOM 684  O O    . VAL Axp A 47  ? 11.509 47.194 87.862 1    41.161  ? 47  A 1 .
ATOM 685  C CB   . VAL Axp A 47  ? 11.332 45.858 84.976 1    50.266  ? 47  A 1 .
ATOM 686  C CG1  . VAL Axp A 47  ? 10.423 46.839 84.237 1    52.189  ? 47  A 1 .
ATOM 687  C CG2  . VAL Axp A 47  ? 11.869 44.783 84.036 1    50.311  ? 47  A 1 .
ATOM 688  H H    . VAL Axp A 47  ? 12.924 44.865 86.766 1    44.468  ? 47  A 1 c
ATOM 689  H HA   . VAL Axp A 47  ? 13.013 47.06  85.11  1    46.703  ? 47  A 1 c
ATOM 690  H HB   . VAL Axp A 47  ? 10.776 45.404 85.645 1    50.113  ? 47  A 1 c
ATOM 691  H HG11 . VAL Axp A 47  ? 10.958 47.559 83.863 1    51.578  ? 47  A 1 c
ATOM 692  H HG12 . VAL Axp A 47  ? 9.772  47.209 84.857 1    51.575  ? 47  A 1 c
ATOM 693  H HG13 . VAL Axp A 47  ? 9.958  46.376 83.52  1    51.586  ? 47  A 1 c
ATOM 694  H HG21 . VAL Axp A 47  ? 11.134 44.398 83.528 1    50.3    ? 47  A 1 c
ATOM 695  H HG22 . VAL Axp A 47  ? 12.304 44.085 84.553 1    50.271  ? 47  A 1 c
ATOM 696  H HG23 . VAL Axp A 47  ? 12.511 45.179 83.423 1    50.293  ? 47  A 1 c
ATOM 697  N N    . HIS Axp A 48  ? 11.771 48.819 86.305 1    47.304  ? 48  A 1 .
ATOM 698  C CA   . HIS Axp A 48  ? 11.351 49.893 87.184 1    52.014  ? 48  A 1 .
ATOM 699  C C    . HIS Axp A 48  ? 9.83   50.008 87.199 1    55.505  ? 48  A 1 .
ATOM 700  O O    . HIS Axp A 48  ? 9.194  49.863 86.165 1    57.494  ? 48  A 1 .
ATOM 701  C CB   . HIS Axp A 48  ? 11.987 51.233 86.801 1    52.149  ? 48  A 1 .
ATOM 702  C CG   . HIS Axp A 48  ? 11.792 52.213 87.906 1    56.23   ? 48  A 1 .
ATOM 703  N ND1  . HIS Axp A 48  ? 12.181 51.917 89.195 1    59.823  ? 48  A 1 .
ATOM 704  C CD2  . HIS Axp A 48  ? 11.236 53.432 87.955 1    59.413  ? 48  A 1 .
ATOM 705  C CE1  . HIS Axp A 48  ? 11.86  52.93  89.989 1    64.935  ? 48  A 1 .
ATOM 706  N NE2  . HIS Axp A 48  ? 11.28  53.859 89.256 1    63.032  ? 48  A 1 .
ATOM 707  H H    . HIS Axp A 48  ? 11.962 49.011 85.432 1    47.903  ? 48  A 1 c
ATOM 708  H HA   . HIS Axp A 48  ? 11.651 49.66  88.097 1    51.743  ? 48  A 1 c
ATOM 709  H HB3  . HIS Axp A 48  ? 11.563 51.572 85.983 1    53.049  ? 48  A 1 c
ATOM 710  H HB2  . HIS Axp A 48  ? 12.948 51.103 86.646 1    53.027  ? 48  A 1 c
ATOM 711  H HD1  . HIS Axp A 48  ? 12.567 51.649 89.466 0    56.16   ? 48  A 1 c
ATOM 712  H HD2  . HIS Axp A 48  ? 10.864 53.905 87.237 1    59.45   ? 48  A 1 c
ATOM 713  H HE1  . HIS Axp A 48  ? 12.028 52.98  90.912 1    63.185  ? 48  A 1 c
ATOM 714  H HE2  . HIS Axp A 48  ? 10.843 55.001 88.929 0    57.94   ? 48  A 1 c
ATOM 715  N N    . GLY Axp A 49  ? 9.273  50.303 88.382 1    58.939  ? 49  A 1 .
ATOM 716  C CA   . GLY Axp A 49  ? 7.841  50.389 88.614 1    62.808  ? 49  A 1 .
ATOM 717  C C    . GLY Axp A 49  ? 7.36   49.133 89.342 1    71.197  ? 49  A 1 .
ATOM 718  O O    . GLY Axp A 49  ? 8.171  48.259 89.648 1    70.096  ? 49  A 1 .
ATOM 719  H H    . GLY Axp A 49  ? 9.828  50.46  89.091 1    58.826  ? 49  A 1 c
ATOM 720  H HA3  . GLY Axp A 49  ? 7.37   50.479 87.753 1    63.527  ? 49  A 1 c
ATOM 721  H HA2  . GLY Axp A 49  ? 7.645  51.187 89.159 1    63.594  ? 49  A 1 c
ATOM 722  N N    . ALA Axp A 50  ? 6.04   49.044 89.578 1    77.201  ? 50  A 1 .
ATOM 723  C CA   . ALA Axp A 50  ? 5.412  47.94  90.293 1    72.772  ? 50  A 1 .
ATOM 724  C C    . ALA Axp A 50  ? 5.481  46.636 89.492 1    74.387  ? 50  A 1 .
ATOM 725  O O    . ALA Axp A 50  ? 4.907  46.548 88.407 1    85.574  ? 50  A 1 .
ATOM 726  C CB   . ALA Axp A 50  ? 3.967  48.299 90.6   1    69.186  ? 50  A 1 .
ATOM 727  H H    . ALA Axp A 50  ? 5.503  49.717 89.27  1    74.56   ? 50  A 1 c
ATOM 728  H HA   . ALA Axp A 50  ? 5.902  47.807 91.151 1    73.156  ? 50  A 1 c
ATOM 729  H HB3  . ALA Axp A 50  ? 3.53   47.55  91.039 1    70.233  ? 50  A 1 c
ATOM 730  H HB2  . ALA Axp A 50  ? 3.499  48.506 89.774 1    70.254  ? 50  A 1 c
ATOM 731  H HB1  . ALA Axp A 50  ? 3.941  49.074 91.187 1    70.233  ? 50  A 1 c
ATOM 732  N N    . GLY Axp A 51  ? 6.167  45.623 90.042 1    67      ? 51  A 1 .
ATOM 733  C CA   . GLY Axp A 51  ? 6.2    44.292 89.465 1    65.966  ? 51  A 1 .
ATOM 734  C C    . GLY Axp A 51  ? 7.139  44.207 88.265 1    66.132  ? 51  A 1 .
ATOM 735  O O    . GLY Axp A 51  ? 6.666  44.223 87.133 1    78.943  ? 51  A 1 .
ATOM 736  H H    . GLY Axp A 51  ? 6.635  45.773 90.812 1    68.518  ? 51  A 1 c
ATOM 737  H HA3  . GLY Axp A 51  ? 5.288  44.039 89.186 1    66.379  ? 51  A 1 c
ATOM 738  H HA2  . GLY Axp A 51  ? 6.492  43.651 90.155 1    66.274  ? 51  A 1 c
ATOM 739  N N    . GLY Axp A 52  ? 8.455  44.106 88.513 1    60.882  ? 52  A 1 .
ATOM 740  C CA   . GLY Axp A 52  ? 9.393  43.749 87.455 1    59.846  ? 52  A 1 .
ATOM 741  C C    . GLY Axp A 52  ? 10.803 43.372 87.932 1    62.809  ? 52  A 1 .
ATOM 742  O O    . GLY Axp A 52  ? 11.768 43.629 87.211 1    62.175  ? 52  A 1 .
ATOM 743  H H    . GLY Axp A 52  ? 8.772  44.273 89.354 1    61.912  ? 52  A 1 c
ATOM 744  H HA3  . GLY Axp A 52  ? 9.459  44.508 86.834 1    60.656  ? 52  A 1 c
ATOM 745  H HA2  . GLY Axp A 52  ? 9.017  42.989 86.95  1    60.832  ? 52  A 1 c
ATOM 746  N N    . ASP Axp A 53  ? 10.931 42.724 89.108 1    64.26   ? 53  A 1 .
ATOM 747  C CA   . ASP Axp A 53  ? 12.231 42.351 89.664 1    59.436  ? 53  A 1 .
ATOM 748  C C    . ASP Axp A 53  ? 12.692 41.032 89.054 1    53.155  ? 53  A 1 .
ATOM 749  O O    . ASP Axp A 53  ? 11.932 40.07  89     1    46.609  ? 53  A 1 .
ATOM 750  C CB   . ASP Axp A 53  ? 12.216 42.238 91.18  1    58.938  ? 53  A 1 .
ATOM 751  C CG   . ASP Axp A 53  ? 13.572 42.298 91.871 1    57.105  ? 53  A 1 .
ATOM 752  O OD1  . ASP Axp A 53  ? 14.583 41.9   91.241 1    51.333  ? 53  A 1 .
ATOM 753  O OD2  . ASP Axp A 53  ? 13.593 42.713 93.048 1    55.012  ? 53  A 1 .
ATOM 754  H H    . ASP Axp A 53  ? 10.178 42.5   89.575 1    62.76   ? 53  A 1 c
ATOM 755  H HA   . ASP Axp A 53  ? 12.874 43.05  89.427 1    58.715  ? 53  A 1 c
ATOM 756  H HB3  . ASP Axp A 53  ? 11.8   41.386 91.425 1    58.586  ? 53  A 1 c
ATOM 757  H HB2  . ASP Axp A 53  ? 11.66  42.959 91.541 1    58.596  ? 53  A 1 c
ATOM 758  N N    . LEU Axp A 54  ? 13.952 40.999 88.62  1    55.407  ? 54  A 1 .
ATOM 759  C CA   . LEU Axp A 54  ? 14.47  39.874 87.863 1    68.151  ? 54  A 1 .
ATOM 760  C C    . LEU Axp A 54  ? 15.761 39.341 88.498 1    77.875  ? 54  A 1 .
ATOM 761  O O    . LEU Axp A 54  ? 16.613 38.773 87.805 1    90.587  ? 54  A 1 .
ATOM 762  C CB   . LEU Axp A 54  ? 14.642 40.35  86.416 1    70.68   ? 54  A 1 .
ATOM 763  C CG   . LEU Axp A 54  ? 13.342 40.65  85.649 1    69.435  ? 54  A 1 .
ATOM 764  C CD1  . LEU Axp A 54  ? 13.606 41.495 84.402 1    70.701  ? 54  A 1 .
ATOM 765  C CD2  . LEU Axp A 54  ? 12.586 39.373 85.272 1    62.046  ? 54  A 1 .
ATOM 766  H H    . LEU Axp A 54  ? 14.512 41.697 88.807 1    57.425  ? 54  A 1 c
ATOM 767  H HA   . LEU Axp A 54  ? 13.798 39.147 87.884 1    67.206  ? 54  A 1 c
ATOM 768  H HB3  . LEU Axp A 54  ? 15.14  39.658 85.922 1    69.868  ? 54  A 1 c
ATOM 769  H HB2  . LEU Axp A 54  ? 15.193 41.165 86.424 1    69.569  ? 54  A 1 c
ATOM 770  H HG   . LEU Axp A 54  ? 12.753 41.18  86.245 1    68.297  ? 54  A 1 c
ATOM 771  H HD11 . LEU Axp A 54  ? 13.99  42.349 84.663 1    70.327  ? 54  A 1 c
ATOM 772  H HD12 . LEU Axp A 54  ? 12.771 41.648 83.929 1    70.327  ? 54  A 1 c
ATOM 773  H HD13 . LEU Axp A 54  ? 14.227 41.028 83.818 1    70.327  ? 54  A 1 c
ATOM 774  H HD21 . LEU Axp A 54  ? 12.416 38.848 86.071 1    64.222  ? 54  A 1 c
ATOM 775  H HD22 . LEU Axp A 54  ? 13.12  38.85  84.65  1    64.151  ? 54  A 1 c
ATOM 776  H HD23 . LEU Axp A 54  ? 11.74  39.607 84.854 1    64.151  ? 54  A 1 c
ATOM 777  N N    . GLY Axp A 55  ? 15.886 39.493 89.827 1    73.058  ? 55  A 1 .
ATOM 778  C CA   . GLY Axp A 55  ? 16.992 38.914 90.582 1    69.357  ? 55  A 1 .
ATOM 779  C C    . GLY Axp A 55  ? 18.332 39.595 90.29  1    64.803  ? 55  A 1 .
ATOM 780  O O    . GLY Axp A 55  ? 18.496 40.79  90.545 1    66.192  ? 55  A 1 .
ATOM 781  H H    . GLY Axp A 55  ? 15.254 39.972 90.282 1    72.983  ? 55  A 1 c
ATOM 782  H HA3  . GLY Axp A 55  ? 17.057 37.955 90.363 1    69.036  ? 55  A 1 c
ATOM 783  H HA2  . GLY Axp A 55  ? 16.793 38.989 91.545 1    69.143  ? 55  A 1 c
ATOM 784  N N    . ASN Axp A 56  ? 19.294 38.822 89.759 1    58.921  ? 56  A 1 .
ATOM 785  C CA   . ASN Axp A 56  ? 20.626 39.338 89.467 1    59.296  ? 56  A 1 .
ATOM 786  C C    . ASN Axp A 56  ? 21.169 38.731 88.174 1    63.64   ? 56  A 1 .
ATOM 787  O O    . ASN Axp A 56  ? 20.527 37.865 87.57  1    70.419  ? 56  A 1 .
ATOM 788  C CB   . ASN Axp A 56  ? 21.624 39.029 90.578 1    59.58   ? 56  A 1 .
ATOM 789  C CG   . ASN Axp A 56  ? 21.143 39.471 91.935 1    57.397  ? 56  A 1 .
ATOM 790  O OD1  . ASN Axp A 56  ? 21.054 38.655 92.857 1    59.685  ? 56  A 1 .
ATOM 791  N ND2  . ASN Axp A 56  ? 20.832 40.748 92.073 1    54.268  ? 56  A 1 .
ATOM 792  H H    . ASN Axp A 56  ? 19.112 37.946 89.573 1    60.508  ? 56  A 1 c
ATOM 793  H HA   . ASN Axp A 56  ? 20.576 40.314 89.366 1    60.05   ? 56  A 1 c
ATOM 794  H HB3  . ASN Axp A 56  ? 22.471 39.478 90.383 1    59.028  ? 56  A 1 c
ATOM 795  H HB2  . ASN Axp A 56  ? 21.793 38.066 90.598 1    59.037  ? 56  A 1 c
ATOM 796  H HD21 . ASN Axp A 56  ? 20.002 40.981 92.279 1    55.251  ? 56  A 1 c
ATOM 797  H HD22 . ASN Axp A 56  ? 21.455 41.369 91.959 1    55.187  ? 56  A 1 c
ATOM 798  N N    . VAL Axp A 57  ? 22.364 39.196 87.77  1    60.508  ? 57  A 1 .
ATOM 799  C CA   . VAL Axp A 57  ? 23.094 38.619 86.649 1    57.325  ? 57  A 1 .
ATOM 800  C C    . VAL Axp A 57  ? 24.579 38.618 86.988 1    54.476  ? 57  A 1 .
ATOM 801  O O    . VAL Axp A 57  ? 25.057 39.442 87.752 1    56.648  ? 57  A 1 .
ATOM 802  C CB   . VAL Axp A 57  ? 22.845 39.347 85.317 1    56.735  ? 57  A 1 .
ATOM 803  C CG1  . VAL Axp A 57  ? 21.376 39.28  84.904 1    56.405  ? 57  A 1 .
ATOM 804  C CG2  . VAL Axp A 57  ? 23.33  40.791 85.373 1    56.671  ? 57  A 1 .
ATOM 805  H H    . VAL Axp A 57  ? 22.73  39.911 88.205 1    60.402  ? 57  A 1 c
ATOM 806  H HA   . VAL Axp A 57  ? 22.807 37.691 86.546 1    57.353  ? 57  A 1 c
ATOM 807  H HB   . VAL Axp A 57  ? 23.372 38.88  84.628 1    56.771  ? 57  A 1 c
ATOM 808  H HG11 . VAL Axp A 57  ? 20.839 39.799 85.525 1    56.527  ? 57  A 1 c
ATOM 809  H HG12 . VAL Axp A 57  ? 21.078 38.355 84.914 1    56.503  ? 57  A 1 c
ATOM 810  H HG13 . VAL Axp A 57  ? 21.274 39.642 84.008 1    56.48   ? 57  A 1 c
ATOM 811  H HG21 . VAL Axp A 57  ? 22.87  41.315 84.695 1    56.697  ? 57  A 1 c
ATOM 812  H HG22 . VAL Axp A 57  ? 24.287 40.82  85.206 1    56.691  ? 57  A 1 c
ATOM 813  H HG23 . VAL Axp A 57  ? 23.143 41.166 86.25  1    56.736  ? 57  A 1 c
ATOM 814  N N    . THR Axp A 58  ? 25.307 37.679 86.39  1    53.232  ? 58  A 1 .
ATOM 815  C CA   . THR Axp A 58  ? 26.662 37.364 86.8   1    53.174  ? 58  A 1 .
ATOM 816  C C    . THR Axp A 58  ? 27.632 37.932 85.774 1    51.652  ? 58  A 1 .
ATOM 817  O O    . THR Axp A 58  ? 27.884 37.3   84.749 1    49.494  ? 58  A 1 .
ATOM 818  C CB   . THR Axp A 58  ? 26.815 35.844 86.885 1    60.211  ? 58  A 1 .
ATOM 819  O OG1  . THR Axp A 58  ? 25.722 35.32  87.64  1    68.049  ? 58  A 1 .
ATOM 820  C CG2  . THR Axp A 58  ? 28.158 35.414 87.458 1    60.078  ? 58  A 1 .
ATOM 821  H H    . THR Axp A 58  ? 24.943 37.215 85.692 1    53.567  ? 58  A 1 c
ATOM 822  H HA   . THR Axp A 58  ? 26.84  37.759 87.681 1    54.147  ? 58  A 1 c
ATOM 823  H HB   . THR Axp A 58  ? 26.76  35.476 85.971 1    60.138  ? 58  A 1 c
ATOM 824  H HG1  . THR Axp A 58  ? 25.736 35.52  88.459 0    61.85   ? 58  A 1 c
ATOM 825  H HG21 . THR Axp A 58  ? 28.086 34.512 87.813 1    60.097  ? 58  A 1 c
ATOM 826  H HG22 . THR Axp A 58  ? 28.415 36.022 88.172 1    60.065  ? 58  A 1 c
ATOM 827  H HG23 . THR Axp A 58  ? 28.831 35.434 86.758 1    60.066  ? 58  A 1 c
ATOM 828  N N    . ALA Axp A 59  ? 28.181 39.115 86.064 1    52.274  ? 59  A 1 .
ATOM 829  C CA   . ALA Axp A 59  ? 29.293 39.641 85.286 1    53.224  ? 59  A 1 .
ATOM 830  C C    . ALA Axp A 59  ? 30.505 38.751 85.518 1    54.424  ? 59  A 1 .
ATOM 831  O O    . ALA Axp A 59  ? 30.859 38.504 86.663 1    59.424  ? 59  A 1 .
ATOM 832  C CB   . ALA Axp A 59  ? 29.603 41.066 85.682 1    52.253  ? 59  A 1 .
ATOM 833  H H    . ALA Axp A 59  ? 27.855 39.608 86.761 1    52.356  ? 59  A 1 c
ATOM 834  H HA   . ALA Axp A 59  ? 29.049 39.61  84.322 1    53.177  ? 59  A 1 c
ATOM 835  H HB3  . ALA Axp A 59  ? 30.335 41.404 85.139 1    52.539  ? 59  A 1 c
ATOM 836  H HB2  . ALA Axp A 59  ? 29.858 41.096 86.62  1    52.539  ? 59  A 1 c
ATOM 837  H HB1  . ALA Axp A 59  ? 28.818 41.622 85.545 1    52.539  ? 59  A 1 c
ATOM 838  N N    . ASP Axp A 60  ? 31.128 38.28  84.433 1    59.013  ? 60  A 1 .
ATOM 839  C CA   . ASP Axp A 60  ? 32.304 37.421 84.512 1    71.658  ? 60  A 1 .
ATOM 840  C C    . ASP Axp A 60  ? 33.539 38.326 84.551 1    76.822  ? 60  A 1 .
ATOM 841  O O    . ASP Axp A 60  ? 33.392 39.541 84.48  1    82.16   ? 60  A 1 .
ATOM 842  C CB   . ASP Axp A 60  ? 32.241 36.344 83.435 1    74.682  ? 60  A 1 .
ATOM 843  C CG   . ASP Axp A 60  ? 31.37  36.69  82.229 1    74.339  ? 60  A 1 .
ATOM 844  O OD1  . ASP Axp A 60  ? 31.829 37.484 81.377 1    86.984  ? 60  A 1 .
ATOM 845  O OD2  . ASP Axp A 60  ? 30.214 36.212 82.161 1    58.419  ? 60  A 1 .
ATOM 846  H H    . ASP Axp A 60  ? 30.817 38.522 83.609 1    60.493  ? 60  A 1 c
ATOM 847  H HA   . ASP Axp A 60  ? 32.265 36.935 85.367 1    70.276  ? 60  A 1 c
ATOM 848  H HB3  . ASP Axp A 60  ? 31.895 35.519 83.835 1    73.906  ? 60  A 1 c
ATOM 849  H HB2  . ASP Axp A 60  ? 33.149 36.165 83.112 1    73.915  ? 60  A 1 c
ATOM 850  N N    . LYS Axp A 61  ? 34.748 37.757 84.695 1    72.821  ? 61  A 1 .
ATOM 851  C CA   . LYS Axp A 61  ? 35.932 38.549 85.014 1    69.586  ? 61  A 1 .
ATOM 852  C C    . LYS Axp A 61  ? 36.274 39.559 83.919 1    65.766  ? 61  A 1 .
ATOM 853  O O    . LYS Axp A 61  ? 37.261 40.279 84.045 1    58.946  ? 61  A 1 .
ATOM 854  C CB   . LYS Axp A 61  ? 37.174 37.679 85.24  1    77.78   ? 61  A 1 .
ATOM 855  C CG   . LYS Axp A 61  ? 37.385 37.131 86.649 1    78.361  ? 61  A 1 .
ATOM 856  C CD   . LYS Axp A 61  ? 38.814 36.64  86.857 1    69.518  ? 61  A 1 .
ATOM 857  C CE   . LYS Axp A 61  ? 39.126 36.345 88.285 1    69.043  ? 61  A 1 .
ATOM 858  N NZ   . LYS Axp A 61  ? 38.111 35.526 88.959 1    69.327  ? 61  A 1 .
ATOM 859  H H    . LYS Axp A 61  ? 34.834 36.853 84.594 1    73.069  ? 61  A 1 c
ATOM 860  H HA   . LYS Axp A 61  ? 35.748 39.049 85.85  1    70.942  ? 61  A 1 c
ATOM 861  H HB3  . LYS Axp A 61  ? 37.967 38.202 84.998 1    75.706  ? 61  A 1 c
ATOM 862  H HB2  . LYS Axp A 61  ? 37.13  36.918 84.623 1    75.894  ? 61  A 1 c
ATOM 863  H HG3  . LYS Axp A 61  ? 36.76  36.389 86.799 1    76.045  ? 61  A 1 c
ATOM 864  H HG2  . LYS Axp A 61  ? 37.187 37.84  87.3   1    76.082  ? 61  A 1 c
ATOM 865  H HD3  . LYS Axp A 61  ? 39.439 37.323 86.53  1    71.34   ? 61  A 1 c
ATOM 866  H HD2  . LYS Axp A 61  ? 38.952 35.826 86.325 1    71.318  ? 61  A 1 c
ATOM 867  H HE3  . LYS Axp A 61  ? 39.219 37.185 88.769 1    69.219  ? 61  A 1 c
ATOM 868  H HE2  . LYS Axp A 61  ? 39.981 35.88  88.332 1    69.219  ? 61  A 1 c
ATOM 869  H HZ1  . LYS Axp A 61  ? 37.78  34.908 88.385 1    69.333  ? 61  A 1 c
ATOM 870  H HZ2  . LYS Axp A 61  ? 37.436 36.053 89.253 1    69.3    ? 61  A 1 c
ATOM 871  H HZ3  . LYS Axp A 61  ? 38.485 35.101 89.667 1    69.269  ? 61  A 1 c
ATOM 872  N N    . ASP Axp A 62  ? 35.477 39.592 82.844 1    73.846  ? 62  A 1 .
ATOM 873  C CA   . ASP Axp A 62  ? 35.626 40.561 81.764 1    85.773  ? 62  A 1 .
ATOM 874  C C    . ASP Axp A 62  ? 34.523 41.624 81.83  1    82.049  ? 62  A 1 .
ATOM 875  O O    . ASP Axp A 62  ? 34.408 42.477 80.945 1    78.653  ? 62  A 1 .
ATOM 876  C CB   . ASP Axp A 62  ? 35.637 39.822 80.439 1    90.647  ? 62  A 1 .
ATOM 877  C CG   . ASP Axp A 62  ? 36.573 38.622 80.403 1    96.183  ? 62  A 1 .
ATOM 878  O OD1  . ASP Axp A 62  ? 37.54  38.595 81.199 1    88.337  ? 62  A 1 .
ATOM 879  O OD2  . ASP Axp A 62  ? 36.304 37.703 79.607 1    115.504 ? 62  A 1 .
ATOM 880  H H    . ASP Axp A 62  ? 34.824 38.959 82.759 1    74.31   ? 62  A 1 c
ATOM 881  H HA   . ASP Axp A 62  ? 36.495 41.008 81.864 1    83.229  ? 62  A 1 c
ATOM 882  H HB3  . ASP Axp A 62  ? 35.903 40.444 79.729 1    90.707  ? 62  A 1 c
ATOM 883  H HB2  . ASP Axp A 62  ? 34.731 39.506 80.243 1    90.593  ? 62  A 1 c
ATOM 884  N N    . GLY Axp A 63  ? 33.711 41.58  82.892 1    75.016  ? 63  A 1 .
ATOM 885  C CA   . GLY Axp A 63  ? 32.621 42.523 83.046 1    71.036  ? 63  A 1 .
ATOM 886  C C    . GLY Axp A 63  ? 31.59  42.35  81.936 1    67.764  ? 63  A 1 .
ATOM 887  O O    . GLY Axp A 63  ? 31.243 43.32  81.26  1    64.886  ? 63  A 1 .
ATOM 888  H H    . GLY Axp A 63  ? 33.843 40.952 83.541 1    75.679  ? 63  A 1 c
ATOM 889  H HA3  . GLY Axp A 63  ? 32.983 43.435 83.021 1    71.194  ? 63  A 1 c
ATOM 890  H HA2  . GLY Axp A 63  ? 32.193 42.385 83.924 1    71.183  ? 63  A 1 c
ATOM 891  N N    . VAL Axp A 64  ? 31.112 41.108 81.764 1    64.675  ? 64  A 1 .
ATOM 892  C CA   . VAL Axp A 64  ? 30.13  40.79  80.738 1    65.321  ? 64  A 1 .
ATOM 893  C C    . VAL Axp A 64  ? 29.067 39.853 81.307 1    61.87   ? 64  A 1 .
ATOM 894  O O    . VAL Axp A 64  ? 29.405 38.845 81.915 1    61.989  ? 64  A 1 .
ATOM 895  C CB   . VAL Axp A 64  ? 30.796 40.141 79.508 1    70.533  ? 64  A 1 .
ATOM 896  C CG1  . VAL Axp A 64  ? 29.844 40.114 78.319 1    70.629  ? 64  A 1 .
ATOM 897  C CG2  . VAL Axp A 64  ? 32.116 40.805 79.129 1    73.474  ? 64  A 1 .
ATOM 898  H H    . VAL Axp A 64  ? 31.409 40.437 82.309 1    65.572  ? 64  A 1 c
ATOM 899  H HA   . VAL Axp A 64  ? 29.697 41.618 80.456 1    65.365  ? 64  A 1 c
ATOM 900  H HB   . VAL Axp A 64  ? 30.995 39.208 79.747 1    70.085  ? 64  A 1 c
ATOM 901  H HG11 . VAL Axp A 64  ? 29.428 40.986 78.216 1    70.551  ? 64  A 1 c
ATOM 902  H HG12 . VAL Axp A 64  ? 29.156 39.444 78.469 1    70.553  ? 64  A 1 c
ATOM 903  H HG13 . VAL Axp A 64  ? 30.337 39.894 77.511 1    70.61   ? 64  A 1 c
ATOM 904  H HG21 . VAL Axp A 64  ? 32.411 40.475 78.264 1    72.592  ? 64  A 1 c
ATOM 905  H HG22 . VAL Axp A 64  ? 32.788 40.597 79.799 1    72.7    ? 64  A 1 c
ATOM 906  H HG23 . VAL Axp A 64  ? 31.994 41.768 79.083 1    72.595  ? 64  A 1 c
ATOM 907  N N    . ALA Axp A 65  ? 27.785 40.132 81.035 1    59.928  ? 65  A 1 .
ATOM 908  C CA   . ALA Axp A 65  ? 26.699 39.291 81.528 1    64.103  ? 65  A 1 .
ATOM 909  C C    . ALA Axp A 65  ? 26.031 38.524 80.38  1    66.903  ? 65  A 1 .
ATOM 910  O O    . ALA Axp A 65  ? 25.941 39.035 79.265 1    65.196  ? 65  A 1 .
ATOM 911  C CB   . ALA Axp A 65  ? 25.694 40.139 82.287 1    60.682  ? 65  A 1 .
ATOM 912  H H    . ALA Axp A 65  ? 27.581 40.864 80.528 1    61.366  ? 65  A 1 c
ATOM 913  H HA   . ALA Axp A 65  ? 27.086 38.622 82.157 1    63.109  ? 65  A 1 c
ATOM 914  H HB3  . ALA Axp A 65  ? 24.97  39.577 82.611 1    61.673  ? 65  A 1 c
ATOM 915  H HB2  . ALA Axp A 65  ? 25.331 40.822 81.699 1    61.673  ? 65  A 1 c
ATOM 916  H HB1  . ALA Axp A 65  ? 26.132 40.566 83.043 1    61.673  ? 65  A 1 c
ATOM 917  N N    . ASP Axp A 66  ? 25.577 37.29  80.661 1    63.573  ? 66  A 1 .
ATOM 918  C CA   . ASP Axp A 66  ? 24.637 36.579 79.805 1    55.671  ? 66  A 1 .
ATOM 919  C C    . ASP Axp A 66  ? 23.366 36.324 80.594 1    53.066  ? 66  A 1 .
ATOM 920  O O    . ASP Axp A 66  ? 23.427 35.877 81.739 1    56.238  ? 66  A 1 .
ATOM 921  C CB   . ASP Axp A 66  ? 25.166 35.252 79.292 1    55.562  ? 66  A 1 .
ATOM 922  C CG   . ASP Axp A 66  ? 26.034 35.361 78.051 1    61.622  ? 66  A 1 .
ATOM 923  O OD1  . ASP Axp A 66  ? 26.379 36.517 77.683 1    60.733  ? 66  A 1 .
ATOM 924  O OD2  . ASP Axp A 66  ? 26.348 34.292 77.467 1    63.753  ? 66  A 1 .
ATOM 925  H H    . ASP Axp A 66  ? 25.87  36.875 81.421 1    62.465  ? 66  A 1 c
ATOM 926  H HA   . ASP Axp A 66  ? 24.42  37.151 79.035 1    56.643  ? 66  A 1 c
ATOM 927  H HB3  . ASP Axp A 66  ? 24.417 34.655 79.092 1    57.197  ? 66  A 1 c
ATOM 928  H HB2  . ASP Axp A 66  ? 25.7   34.836 79.999 1    56.98   ? 66  A 1 c
ATOM 929  N N    . VAL Axp A 67  ? 22.226 36.594 79.949 1    48.112  ? 67  A 1 .
ATOM 930  C CA   . VAL Axp A 67  ? 20.937 36.48  80.599 1    48.097  ? 67  A 1 .
ATOM 931  C C    . VAL Axp A 67  ? 20.053 35.527 79.812 1    47.639  ? 67  A 1 .
ATOM 932  O O    . VAL Axp A 67  ? 19.949 35.658 78.594 1    46.673  ? 67  A 1 .
ATOM 933  C CB   . VAL Axp A 67  ? 20.289 37.868 80.687 1    51.077  ? 67  A 1 .
ATOM 934  C CG1  . VAL Axp A 67  ? 18.998 37.827 81.493 1    53.439  ? 67  A 1 .
ATOM 935  C CG2  . VAL Axp A 67  ? 21.257 38.884 81.27  1    54.709  ? 67  A 1 .
ATOM 936  H H    . VAL Axp A 67  ? 22.255 36.855 79.074 1    49.349  ? 67  A 1 c
ATOM 937  H HA   . VAL Axp A 67  ? 21.062 36.13  81.502 1    48.631  ? 67  A 1 c
ATOM 938  H HB   . VAL Axp A 67  ? 20.068 38.147 79.768 1    51.571  ? 67  A 1 c
ATOM 939  H HG11 . VAL Axp A 67  ? 19.141 37.317 82.308 1    52.685  ? 67  A 1 c
ATOM 940  H HG12 . VAL Axp A 67  ? 18.299 37.405 80.967 1    52.635  ? 67  A 1 c
ATOM 941  H HG13 . VAL Axp A 67  ? 18.727 38.732 81.721 1    52.721  ? 67  A 1 c
ATOM 942  H HG21 . VAL Axp A 67  ? 20.764 39.653 81.601 1    53.593  ? 67  A 1 c
ATOM 943  H HG22 . VAL Axp A 67  ? 21.879 39.172 80.581 1    53.574  ? 67  A 1 c
ATOM 944  H HG23 . VAL Axp A 67  ? 21.751 38.478 82.002 1    53.587  ? 67  A 1 c
ATOM 945  N N    . SER Axp A 68  ? 19.403 34.601 80.531 1    47.707  ? 68  A 1 .
ATOM 946  C CA   . SER Axp A 68  ? 18.398 33.724 79.942 1    50.736  ? 68  A 1 .
ATOM 947  C C    . SER Axp A 68  ? 17.385 33.331 81.005 1    49.388  ? 68  A 1 .
ATOM 948  O O    . SER Axp A 68  ? 17.458 32.245 81.576 1    50.025  ? 68  A 1 .
ATOM 949  C CB   . SER Axp A 68  ? 18.993 32.485 79.305 1    53.787  ? 68  A 1 .
ATOM 950  O OG   . SER Axp A 68  ? 17.989 31.549 78.908 1    47.971  ? 68  A 1 .
ATOM 951  H H    . SER Axp A 68  ? 19.595 34.512 81.42  1    48.364  ? 68  A 1 c
ATOM 952  H HA   . SER Axp A 68  ? 17.921 34.233 79.239 1    50.374  ? 68  A 1 c
ATOM 953  H HB3  . SER Axp A 68  ? 19.6   32.057 79.939 1    51.718  ? 68  A 1 c
ATOM 954  H HB2  . SER Axp A 68  ? 19.51  32.749 78.527 1    52.029  ? 68  A 1 c
ATOM 955  H HG   . SER Axp A 68  ? 18.416 30.965 78.538 0    56.5    ? 68  A 1 c
ATOM 956  N N    . ILE Axp A 69  ? 16.447 34.243 81.246 1    48.451  ? 69  A 1 .
ATOM 957  C CA   . ILE Axp A 69  ? 15.46  34.078 82.29  1    52.861  ? 69  A 1 .
ATOM 958  C C    . ILE Axp A 69  ? 14.08  34.021 81.645 1    57.208  ? 69  A 1 .
ATOM 959  O O    . ILE Axp A 69  ? 13.619 35.003 81.067 1    75.799  ? 69  A 1 .
ATOM 960  C CB   . ILE Axp A 69  ? 15.568 35.24  83.294 1    56.557  ? 69  A 1 .
ATOM 961  C CG1  . ILE Axp A 69  ? 16.937 35.24  83.995 1    61.32   ? 69  A 1 .
ATOM 962  C CG2  . ILE Axp A 69  ? 14.401 35.228 84.287 1    58.771  ? 69  A 1 .
ATOM 963  C CD1  . ILE Axp A 69  ? 17.273 36.517 84.757 1    63.013  ? 69  A 1 .
ATOM 964  H H    . ILE Axp A 69  ? 16.422 35.002 80.738 1    49.659  ? 69  A 1 c
ATOM 965  H HA   . ILE Axp A 69  ? 15.628 33.24  82.761 1    53.384  ? 69  A 1 c
ATOM 966  H HB   . ILE Axp A 69  ? 15.506 36.071 82.782 1    57.107  ? 69  A 1 c
ATOM 967  H HG12 . ILE Axp A 69  ? 17.632 35.089 83.322 1    60.455  ? 69  A 1 c
ATOM 968  H HG13 . ILE Axp A 69  ? 16.964 34.488 84.62  1    60.559  ? 69  A 1 c
ATOM 969  H HG21 . ILE Axp A 69  ? 14.661 35.686 85.103 1    58.172  ? 69  A 1 c
ATOM 970  H HG22 . ILE Axp A 69  ? 14.161 34.311 84.497 1    58.081  ? 69  A 1 c
ATOM 971  H HG23 . ILE Axp A 69  ? 13.634 35.68  83.896 1    58.115  ? 69  A 1 c
ATOM 972  H HD11 . ILE Axp A 69  ? 16.963 37.291 84.25  1    62.504  ? 69  A 1 c
ATOM 973  H HD12 . ILE Axp A 69  ? 18.239 36.578 84.882 1    62.504  ? 69  A 1 c
ATOM 974  H HD13 . ILE Axp A 69  ? 16.835 36.504 85.628 1    62.48   ? 69  A 1 c
ATOM 975  N N    . GLU Axp A 70  ? 13.411 32.875 81.765 1    56.053  ? 70  A 1 .
ATOM 976  C CA   . GLU Axp A 70  ? 11.986 32.814 81.491 1    61.779  ? 70  A 1 .
ATOM 977  C C    . GLU Axp A 70  ? 11.261 33.491 82.658 1    57.774  ? 70  A 1 .
ATOM 978  O O    . GLU Axp A 70  ? 11.804 33.549 83.756 1    55.835  ? 70  A 1 .
ATOM 979  C CB   . GLU Axp A 70  ? 11.578 31.355 81.299 1    73.323  ? 70  A 1 .
ATOM 980  C CG   . GLU Axp A 70  ? 10.204 31.2   80.656 1    81.846  ? 70  A 1 .
ATOM 981  C CD   . GLU Axp A 70  ? 9.804  29.756 80.394 1    85.409  ? 70  A 1 .
ATOM 982  O OE1  . GLU Axp A 70  ? 10.681 28.909 80.126 1    82.77   ? 70  A 1 .
ATOM 983  O OE2  . GLU Axp A 70  ? 8.587  29.494 80.42  1    94.501  ? 70  A 1 .
ATOM 984  H H    . GLU Axp A 70  ? 13.849 32.114 82.021 1    57.699  ? 70  A 1 c
ATOM 985  H HA   . GLU Axp A 70  ? 11.799 33.317 80.659 1    61.803  ? 70  A 1 c
ATOM 986  H HB3  . GLU Axp A 70  ? 11.577 30.909 82.171 1    72.203  ? 70  A 1 c
ATOM 987  H HB2  . GLU Axp A 70  ? 12.248 30.913 80.737 1    72.225  ? 70  A 1 c
ATOM 988  H HG3  . GLU Axp A 70  ? 10.191 31.687 79.805 1    80.501  ? 70  A 1 c
ATOM 989  H HG2  . GLU Axp A 70  ? 9.532  31.606 81.242 1    80.041  ? 70  A 1 c
ATOM 990  N N    . ASP Axp A 71  ? 10.056 34.028 82.432 1    53.155  ? 71  A 1 .
ATOM 991  C CA   . ASP Axp A 71  ? 9.378  34.765 83.485 1    49.648  ? 71  A 1 .
ATOM 992  C C    . ASP Axp A 71  ? 7.878  34.776 83.267 1    48.633  ? 71  A 1 .
ATOM 993  O O    . ASP Axp A 71  ? 7.421  35.211 82.209 1    43.832  ? 71  A 1 .
ATOM 994  C CB   . ASP Axp A 71  ? 9.84   36.205 83.557 1    58.076  ? 71  A 1 .
ATOM 995  C CG   . ASP Axp A 71  ? 9.595  36.874 84.902 1    70.525  ? 71  A 1 .
ATOM 996  O OD1  . ASP Axp A 71  ? 8.397  37.163 85.207 1    72.92   ? 71  A 1 .
ATOM 997  O OD2  . ASP Axp A 71  ? 10.609 37.069 85.642 1    77.346  ? 71  A 1 .
ATOM 998  H H    . ASP Axp A 71  ? 9.655  33.938 81.616 1    53.588  ? 71  A 1 c
ATOM 999  H HA   . ASP Axp A 71  ? 9.571  34.332 84.345 1    51.757  ? 71  A 1 c
ATOM 1000 H HB3  . ASP Axp A 71  ? 9.391  36.73  82.862 1    58.509  ? 71  A 1 c
ATOM 1001 H HB2  . ASP Axp A 71  ? 10.803 36.235 83.375 1    58.667  ? 71  A 1 c
ATOM 1002 N N    . SER Axp A 72  ? 7.139  34.315 84.292 1    53.603  ? 72  A 1 .
ATOM 1003 C CA   . SER Axp A 72  ? 5.685  34.205 84.237 1    53.55   ? 72  A 1 .
ATOM 1004 C C    . SER Axp A 72  ? 5.018  35.415 84.866 1    53.41   ? 72  A 1 .
ATOM 1005 O O    . SER Axp A 72  ? 3.881  35.717 84.534 1    51.25   ? 72  A 1 .
ATOM 1006 C CB   . SER Axp A 72  ? 5.18   32.961 84.889 1    51.742  ? 72  A 1 .
ATOM 1007 O OG   . SER Axp A 72  ? 5.335  31.853 84.017 1    53.925  ? 72  A 1 .
ATOM 1008 H H    . SER Axp A 72  ? 7.564  34.051 85.057 1    52.387  ? 72  A 1 c
ATOM 1009 H HA   . SER Axp A 72  ? 5.419  34.177 83.284 1    53.187  ? 72  A 1 c
ATOM 1010 H HB3  . SER Axp A 72  ? 4.236  33.07  85.113 1    52.668  ? 72  A 1 c
ATOM 1011 H HB2  . SER Axp A 72  ? 5.677  32.801 85.713 1    52.663  ? 72  A 1 c
ATOM 1012 H HG   . SER Axp A 72  ? 5.153  31.313 84.622 0    71.33   ? 72  A 1 c
ATOM 1013 N N    . VAL Axp A 73  ? 5.732  36.104 85.758 1    57.991  ? 73  A 1 .
ATOM 1014 C CA   . VAL Axp A 73  ? 5.16   37.256 86.429 1    63.096  ? 73  A 1 .
ATOM 1015 C C    . VAL Axp A 73  ? 4.942  38.395 85.433 1    68.376  ? 73  A 1 .
ATOM 1016 O O    . VAL Axp A 73  ? 3.793  38.8   85.239 1    67.662  ? 73  A 1 .
ATOM 1017 C CB   . VAL Axp A 73  ? 6.027  37.709 87.612 1    64.455  ? 73  A 1 .
ATOM 1018 C CG1  . VAL Axp A 73  ? 5.435  38.953 88.271 1    63.954  ? 73  A 1 .
ATOM 1019 C CG2  . VAL Axp A 73  ? 6.208  36.573 88.616 1    65.81   ? 73  A 1 .
ATOM 1020 H H    . VAL Axp A 73  ? 6.591  35.859 85.949 1    57.979  ? 73  A 1 c
ATOM 1021 H HA   . VAL Axp A 73  ? 4.288  36.993 86.781 1    63.146  ? 73  A 1 c
ATOM 1022 H HB   . VAL Axp A 73  ? 6.914  37.945 87.254 1    64.413  ? 73  A 1 c
ATOM 1023 H HG11 . VAL Axp A 73  ? 4.465  38.901 88.253 1    64.123  ? 73  A 1 c
ATOM 1024 H HG12 . VAL Axp A 73  ? 5.725  39.745 87.788 1    64.129  ? 73  A 1 c
ATOM 1025 H HG13 . VAL Axp A 73  ? 5.738  39.009 89.192 1    64.128  ? 73  A 1 c
ATOM 1026 H HG21 . VAL Axp A 73  ? 6.61   36.919 89.43  1    65.375  ? 73  A 1 c
ATOM 1027 H HG22 . VAL Axp A 73  ? 6.787  35.891 88.236 1    65.307  ? 73  A 1 c
ATOM 1028 H HG23 . VAL Axp A 73  ? 5.343  36.182 88.824 1    65.383  ? 73  A 1 c
ATOM 1029 N N    . ILE Axp A 74  ? 6.034  38.911 84.831 1    66.763  ? 74  A 1 .
ATOM 1030 C CA   . ILE Axp A 74  ? 5.972  40.067 83.935 1    66.753  ? 74  A 1 .
ATOM 1031 C C    . ILE Axp A 74  ? 5.14   39.787 82.677 1    74.28   ? 74  A 1 .
ATOM 1032 O O    . ILE Axp A 74  ? 4.855  38.627 82.353 1    77.602  ? 74  A 1 .
ATOM 1033 C CB   . ILE Axp A 74  ? 7.376  40.53  83.542 1    60.558  ? 74  A 1 .
ATOM 1034 C CG1  . ILE Axp A 74  ? 8.085  39.473 82.705 1    66.463  ? 74  A 1 .
ATOM 1035 C CG2  . ILE Axp A 74  ? 8.148  40.918 84.795 1    60.394  ? 74  A 1 .
ATOM 1036 C CD1  . ILE Axp A 74  ? 9.464  39.873 82.214 1    74.892  ? 74  A 1 .
ATOM 1037 H H    . ILE Axp A 74  ? 6.845  38.521 84.988 1    66.936  ? 74  A 1 c
ATOM 1038 H HA   . ILE Axp A 74  ? 5.542  40.797 84.421 1    66.824  ? 74  A 1 c
ATOM 1039 H HB   . ILE Axp A 74  ? 7.281  41.331 82.989 1    62.753  ? 74  A 1 c
ATOM 1040 H HG12 . ILE Axp A 74  ? 7.529  39.265 81.928 1    66.807  ? 74  A 1 c
ATOM 1041 H HG13 . ILE Axp A 74  ? 8.168  38.657 83.236 1    66.856  ? 74  A 1 c
ATOM 1042 H HG21 . ILE Axp A 74  ? 8.88   41.511 84.555 1    60.472  ? 74  A 1 c
ATOM 1043 H HG22 . ILE Axp A 74  ? 8.507  40.12  85.217 1    60.506  ? 74  A 1 c
ATOM 1044 H HG23 . ILE Axp A 74  ? 7.556  41.373 85.417 1    60.533  ? 74  A 1 c
ATOM 1045 H HD11 . ILE Axp A 74  ? 9.437  40.783 81.864 1    71.99   ? 74  A 1 c
ATOM 1046 H HD12 . ILE Axp A 74  ? 9.75   39.263 81.507 1    72.127  ? 74  A 1 c
ATOM 1047 H HD13 . ILE Axp A 74  ? 10.099 39.83  82.954 1    72.151  ? 74  A 1 c
ATOM 1048 N N    . SER Axp A 75  ? 4.766  40.874 81.971 1    68.603  ? 75  A 1 .
ATOM 1049 C CA   . SER Axp A 75  ? 3.836  40.788 80.852 1    63.264  ? 75  A 1 .
ATOM 1050 C C    . SER Axp A 75  ? 4.108  41.859 79.802 1    60.929  ? 75  A 1 .
ATOM 1051 O O    . SER Axp A 75  ? 4.362  43.01  80.145 1    71.276  ? 75  A 1 .
ATOM 1052 C CB   . SER Axp A 75  ? 2.419  40.894 81.323 1    61.12   ? 75  A 1 .
ATOM 1053 O OG   . SER Axp A 75  ? 1.531  40.603 80.252 1    63.963  ? 75  A 1 .
ATOM 1054 H H    . SER Axp A 75  ? 5.102  41.692 82.2   1    68.498  ? 75  A 1 c
ATOM 1055 H HA   . SER Axp A 75  ? 3.953  39.903 80.424 1    63.332  ? 75  A 1 c
ATOM 1056 H HB3  . SER Axp A 75  ? 2.251  41.798 81.653 1    62.265  ? 75  A 1 c
ATOM 1057 H HB2  . SER Axp A 75  ? 2.27   40.265 82.054 1    62.271  ? 75  A 1 c
ATOM 1058 H HG   . SER Axp A 75  ? 0.792  40.613 80.573 0    60.06   ? 75  A 1 c
ATOM 1059 N N    . LEU Axp A 76  ? 4.004  41.481 78.518 1    54.482  ? 76  A 1 .
ATOM 1060 C CA   . LEU Axp A 76  ? 4.168  42.422 77.421 1    51.74   ? 76  A 1 .
ATOM 1061 C C    . LEU Axp A 76  ? 2.847  43.147 77.176 1    56.819  ? 76  A 1 .
ATOM 1062 O O    . LEU Axp A 76  ? 2.841  44.343 76.887 1    63.743  ? 76  A 1 .
ATOM 1063 C CB   . LEU Axp A 76  ? 4.625  41.723 76.149 1    49.06   ? 76  A 1 .
ATOM 1064 C CG   . LEU Axp A 76  ? 6.012  41.089 76.166 1    50.513  ? 76  A 1 .
ATOM 1065 C CD1  . LEU Axp A 76  ? 6.446  40.667 74.759 1    50.864  ? 76  A 1 .
ATOM 1066 C CD2  . LEU Axp A 76  ? 6.997  42.056 76.776 1    54.862  ? 76  A 1 .
ATOM 1067 H H    . LEU Axp A 76  ? 3.826  40.607 78.322 1    55.287  ? 76  A 1 c
ATOM 1068 H HA   . LEU Axp A 76  ? 4.845  43.094 77.684 1    52.81   ? 76  A 1 c
ATOM 1069 H HB3  . LEU Axp A 76  ? 4.596  42.379 75.415 1    49.992  ? 76  A 1 c
ATOM 1070 H HB2  . LEU Axp A 76  ? 3.969  41.021 75.935 1    49.993  ? 76  A 1 c
ATOM 1071 H HG   . LEU Axp A 76  ? 5.978  40.279 76.738 1    51.097  ? 76  A 1 c
ATOM 1072 H HD11 . LEU Axp A 76  ? 5.689  40.283 74.287 1    50.812  ? 76  A 1 c
ATOM 1073 H HD12 . LEU Axp A 76  ? 7.156  40.006 74.823 1    50.777  ? 76  A 1 c
ATOM 1074 H HD13 . LEU Axp A 76  ? 6.771  41.443 74.272 1    50.795  ? 76  A 1 c
ATOM 1075 H HD21 . LEU Axp A 76  ? 6.919  42.033 77.744 1    53.504  ? 76  A 1 c
ATOM 1076 H HD22 . LEU Axp A 76  ? 6.812  42.956 76.457 1    53.484  ? 76  A 1 c
ATOM 1077 H HD23 . LEU Axp A 76  ? 7.9    41.804 76.52  1    53.502  ? 76  A 1 c
ATOM 1078 N N    . SER Axp A 77  ? 1.739  42.399 77.257 1    55.306  ? 77  A 1 .
ATOM 1079 C CA   . SER Axp A 77  ? 0.402  42.963 77.193 1    52.432  ? 77  A 1 .
ATOM 1080 C C    . SER Axp A 77  ? -0.1   43.198 78.623 1    60.836  ? 77  A 1 .
ATOM 1081 O O    . SER Axp A 77  ? 0.691  43.22  79.566 1    64.617  ? 77  A 1 .
ATOM 1082 C CB   . SER Axp A 77  ? -0.485 42.049 76.402 1    46.287  ? 77  A 1 .
ATOM 1083 O OG   . SER Axp A 77  ? -0.702 40.851 77.125 1    43.12   ? 77  A 1 .
ATOM 1084 H H    . SER Axp A 77  ? 1.823  41.493 77.349 1    54.908  ? 77  A 1 c
ATOM 1085 H HA   . SER Axp A 77  ? 0.449  43.838 76.729 1    53.253  ? 77  A 1 c
ATOM 1086 H HB3  . SER Axp A 77  ? -0.061 41.844 75.547 1    46.868  ? 77  A 1 c
ATOM 1087 H HB2  . SER Axp A 77  ? -1.338 42.488 76.227 1    47.043  ? 77  A 1 c
ATOM 1088 H HG   . SER Axp A 77  ? -1.249 40.392 76.766 0    61.84   ? 77  A 1 c
ATOM 1089 N N    . GLY Axp A 78  ? -1.412 43.391 78.795 1    68.582  ? 78  A 1 .
ATOM 1090 C CA   . GLY Axp A 78  ? -2.015 43.397 80.12  1    73.787  ? 78  A 1 .
ATOM 1091 C C    . GLY Axp A 78  ? -1.795 44.71  80.875 1    77.19   ? 78  A 1 .
ATOM 1092 O O    . GLY Axp A 78  ? -1.317 45.694 80.313 1    72.878  ? 78  A 1 .
ATOM 1093 H H    . GLY Axp A 78  ? -1.947 43.538 78.069 1    67.266  ? 78  A 1 c
ATOM 1094 H HA3  . GLY Axp A 78  ? -1.638 42.653 80.646 1    73.171  ? 78  A 1 c
ATOM 1095 H HA2  . GLY Axp A 78  ? -2.984 43.236 80.028 1    73.227  ? 78  A 1 c
ATOM 1096 N N    . ASP Axp A 79  ? -2.157 44.694 82.165 1    82.633  ? 79  A 1 .
ATOM 1097 C CA   . ASP Axp A 79  ? -2.235 45.89  82.993 1    84.764  ? 79  A 1 .
ATOM 1098 C C    . ASP Axp A 79  ? -0.844 46.319 83.445 1    82.803  ? 79  A 1 .
ATOM 1099 O O    . ASP Axp A 79  ? -0.47  47.482 83.302 1    75.049  ? 79  A 1 .
ATOM 1100 C CB   . ASP Axp A 79  ? -3.13  45.666 84.203 1    84.582  ? 79  A 1 .
ATOM 1101 C CG   . ASP Axp A 79  ? -2.881 44.371 84.962 1    78.334  ? 79  A 1 .
ATOM 1102 O OD1  . ASP Axp A 79  ? -2.191 43.487 84.408 1    74.199  ? 79  A 1 .
ATOM 1103 O OD2  . ASP Axp A 79  ? -3.333 44.28  86.115 1    73.087  ? 79  A 1 .
ATOM 1104 H H    . ASP Axp A 79  ? -2.365 43.889 82.545 1    81.64   ? 79  A 1 c
ATOM 1105 H HA   . ASP Axp A 79  ? -2.628 46.614 82.454 1    83.856  ? 79  A 1 c
ATOM 1106 H HB3  . ASP Axp A 79  ? -4.063 45.669 83.905 1    83.145  ? 79  A 1 c
ATOM 1107 H HB2  . ASP Axp A 79  ? -3.012 46.413 84.827 1    83.144  ? 79  A 1 c
ATOM 1108 N N    . HIS Axp A 80  ? -0.089 45.362 83.997 1    87.132  ? 80  A 1 .
ATOM 1109 C CA   . HIS Axp A 80  ? 1.272  45.617 84.443 1    82.776  ? 80  A 1 .
ATOM 1110 C C    . HIS Axp A 80  ? 2.215  45.396 83.264 1    76.766  ? 80  A 1 .
ATOM 1111 O O    . HIS Axp A 80  ? 3.184  44.643 83.38  1    79.665  ? 80  A 1 .
ATOM 1112 C CB   . HIS Axp A 80  ? 1.629  44.747 85.657 1    82.971  ? 80  A 1 .
ATOM 1113 C CG   . HIS Axp A 80  ? 0.69   44.901 86.813 1    81.084  ? 80  A 1 .
ATOM 1114 N ND1  . HIS Axp A 80  ? -0.415 44.087 86.964 0.48 76.419  ? 80  A 1 .
ATOM 1115 C CD2  . HIS Axp A 80  ? 0.67   45.753 87.854 1    77.582  ? 80  A 1 .
ATOM 1116 C CE1  . HIS Axp A 80  ? -1.065 44.431 88.069 1    73.591  ? 80  A 1 .
ATOM 1117 N NE2  . HIS Axp A 80  ? -0.425 45.444 88.62  1    78.648  ? 80  A 1 .
ATOM 1118 H H    . HIS Axp A 80  ? -0.428 44.519 84.091 1    85.014  ? 80  A 1 c
ATOM 1119 H HA   . HIS Axp A 80  ? 1.336  46.566 84.715 1    82.449  ? 80  A 1 c
ATOM 1120 H HB3  . HIS Axp A 80  ? 2.537  44.978 85.952 1    82.468  ? 80  A 1 c
ATOM 1121 H HB2  . HIS Axp A 80  ? 1.637  43.806 85.377 1    82.468  ? 80  A 1 c
ATOM 1122 H HD1  . HIS Axp A 80  ? -0.748 43.631 86.424 0    71.71   ? 80  A 1 c
ATOM 1123 H HD2  . HIS Axp A 80  ? 1.291  46.432 88.034 1    78.596  ? 80  A 1 c
ATOM 1124 H HE1  . HIS Axp A 80  ? -1.853 44.03  88.393 1    75.453  ? 80  A 1 c
ATOM 1125 H HE2  . HIS Axp A 80  ? -0.422 45.867 89.488 0    73.74   ? 80  A 1 c
ATOM 1126 N N    . SER Axp A 81  ? 1.916  46.072 82.143 1    63.308  ? 81  A 1 .
ATOM 1127 C CA   . SER Axp A 81  ? 2.719  45.972 80.935 1    54.577  ? 81  A 1 .
ATOM 1128 C C    . SER Axp A 81  ? 4.049  46.697 81.143 1    47.212  ? 81  A 1 .
ATOM 1129 O O    . SER Axp A 81  ? 4.052  47.862 81.531 1    48.121  ? 81  A 1 .
ATOM 1130 C CB   . SER Axp A 81  ? 1.967  46.507 79.742 1    50.996  ? 81  A 1 .
ATOM 1131 O OG   . SER Axp A 81  ? 2.753  46.415 78.563 1    50.662  ? 81  A 1 .
ATOM 1132 H H    . SER Axp A 81  ? 1.194  46.633 82.138 1    64.356  ? 81  A 1 c
ATOM 1133 H HA   . SER Axp A 81  ? 2.909  45.014 80.776 1    54.127  ? 81  A 1 c
ATOM 1134 H HB3  . SER Axp A 81  ? 1.728  47.44  79.902 1    51.724  ? 81  A 1 c
ATOM 1135 H HB2  . SER Axp A 81  ? 1.144  45.997 79.623 1    51.805  ? 81  A 1 c
ATOM 1136 H HG   . SER Axp A 81  ? 2.331  46.722 77.936 0    52.25   ? 81  A 1 c
ATOM 1137 N N    . ILE Axp A 82  ? 5.162  45.995 80.882 1    40.41   ? 82  A 1 .
ATOM 1138 C CA   . ILE Axp A 82  ? 6.502  46.528 81.079 1    41.204  ? 82  A 1 .
ATOM 1139 C C    . ILE Axp A 82  ? 6.954  47.315 79.854 1    40.998  ? 82  A 1 .
ATOM 1140 O O    . ILE Axp A 82  ? 7.977  48.004 79.892 1    37.311  ? 82  A 1 .
ATOM 1141 C CB   . ILE Axp A 82  ? 7.512  45.407 81.375 1    45.354  ? 82  A 1 .
ATOM 1142 C CG1  . ILE Axp A 82  ? 7.516  44.312 80.273 1    44.916  ? 82  A 1 .
ATOM 1143 C CG2  . ILE Axp A 82  ? 7.274  44.837 82.773 1    46.037  ? 82  A 1 .
ATOM 1144 C CD1  . ILE Axp A 82  ? 8.645  43.295 80.396 1    43.627  ? 82  A 1 .
ATOM 1145 H H    . ILE Axp A 82  ? 5.075  45.143 80.564 1    42.348  ? 82  A 1 c
ATOM 1146 H HA   . ILE Axp A 82  ? 6.483  47.132 81.846 1    41.933  ? 82  A 1 c
ATOM 1147 H HB   . ILE Axp A 82  ? 8.401  45.814 81.377 1    44.535  ? 82  A 1 c
ATOM 1148 H HG12 . ILE Axp A 82  ? 7.581  44.745 79.398 1    44.711  ? 82  A 1 c
ATOM 1149 H HG13 . ILE Axp A 82  ? 6.665  43.832 80.304 1    44.798  ? 82  A 1 c
ATOM 1150 H HG21 . ILE Axp A 82  ? 8.014  44.256 83.019 1    45.806  ? 82  A 1 c
ATOM 1151 H HG22 . ILE Axp A 82  ? 6.447  44.326 82.781 1    45.823  ? 82  A 1 c
ATOM 1152 H HG23 . ILE Axp A 82  ? 7.21   45.564 83.416 1    45.801  ? 82  A 1 c
ATOM 1153 H HD11 . ILE Axp A 82  ? 9.502  43.759 80.428 1    44.047  ? 82  A 1 c
ATOM 1154 H HD12 . ILE Axp A 82  ? 8.63   42.694 79.627 1    44.047  ? 82  A 1 c
ATOM 1155 H HD13 . ILE Axp A 82  ? 8.527  42.776 81.214 1    44.19   ? 82  A 1 c
ATOM 1156 N N    . ILE Axp A 83  ? 6.208  47.187 78.755 1    41.752  ? 83  A 1 .
ATOM 1157 C CA   . ILE Axp A 83  ? 6.475  47.986 77.57  1    41.6    ? 83  A 1 .
ATOM 1158 C C    . ILE Axp A 83  ? 6.41   49.463 77.939 1    40.839  ? 83  A 1 .
ATOM 1159 O O    . ILE Axp A 83  ? 5.34   50.003 78.194 1    36.891  ? 83  A 1 .
ATOM 1160 C CB   . ILE Axp A 83  ? 5.498  47.643 76.437 1    41.318  ? 83  A 1 .
ATOM 1161 C CG1  . ILE Axp A 83  ? 5.713  46.205 75.952 1    45.58   ? 83  A 1 .
ATOM 1162 C CG2  . ILE Axp A 83  ? 5.615  48.644 75.291 1    39.079  ? 83  A 1 .
ATOM 1163 C CD1  . ILE Axp A 83  ? 7.08   45.942 75.339 1    45.049  ? 83  A 1 .
ATOM 1164 H H    . ILE Axp A 83  ? 5.521  46.585 78.737 1    41.601  ? 83  A 1 c
ATOM 1165 H HA   . ILE Axp A 83  ? 7.38   47.783 77.265 1    41.48   ? 83  A 1 c
ATOM 1166 H HB   . ILE Axp A 83  ? 4.591  47.703 76.798 1    41.698  ? 83  A 1 c
ATOM 1167 H HG12 . ILE Axp A 83  ? 5.027  45.996 75.286 1    44.45   ? 83  A 1 c
ATOM 1168 H HG13 . ILE Axp A 83  ? 5.587  45.597 76.708 1    44.422  ? 83  A 1 c
ATOM 1169 H HG21 . ILE Axp A 83  ? 5.259  48.249 74.478 1    39.811  ? 83  A 1 c
ATOM 1170 H HG22 . ILE Axp A 83  ? 6.548  48.878 75.154 1    39.794  ? 83  A 1 c
ATOM 1171 H HG23 . ILE Axp A 83  ? 5.109  49.447 75.505 1    39.76   ? 83  A 1 c
ATOM 1172 H HD11 . ILE Axp A 83  ? 7.369  46.708 74.808 1    45.07   ? 83  A 1 c
ATOM 1173 H HD12 . ILE Axp A 83  ? 7.023  45.155 74.765 1    44.991  ? 83  A 1 c
ATOM 1174 H HD13 . ILE Axp A 83  ? 7.728  45.777 76.049 1    45.08   ? 83  A 1 c
ATOM 1175 N N    . GLY Axp A 84  ? 7.583  50.097 77.963 1    43.475  ? 84  A 1 .
ATOM 1176 C CA   . GLY Axp A 84  ? 7.692  51.5   78.314 1    45.826  ? 84  A 1 .
ATOM 1177 C C    . GLY Axp A 84  ? 8.441  51.663 79.632 1    48.508  ? 84  A 1 .
ATOM 1178 O O    . GLY Axp A 84  ? 9.066  52.701 79.896 1    45.729  ? 84  A 1 .
ATOM 1179 H H    . GLY Axp A 84  ? 8.345  49.639 77.749 1    43.295  ? 84  A 1 c
ATOM 1180 H HA3  . GLY Axp A 84  ? 6.793  51.892 78.391 1    45.739  ? 84  A 1 c
ATOM 1181 H HA2  . GLY Axp A 84  ? 8.174  51.977 77.598 1    45.812  ? 84  A 1 c
ATOM 1182 N N    . ARG Axp A 85  ? 8.352  50.614 80.457 1    47.13   ? 85  A 1 .
ATOM 1183 C CA   . ARG Axp A 85  ? 8.905  50.669 81.794 1    46.769  ? 85  A 1 .
ATOM 1184 C C    . ARG Axp A 85  ? 10.385 50.348 81.715 1    40.141  ? 85  A 1 .
ATOM 1185 O O    . ARG Axp A 85  ? 10.809 49.548 80.895 1    35.907  ? 85  A 1 .
ATOM 1186 C CB   . ARG Axp A 85  ? 8.094  49.776 82.732 1    48.504  ? 85  A 1 .
ATOM 1187 C CG   . ARG Axp A 85  ? 6.78   50.419 83.165 1    48.261  ? 85  A 1 .
ATOM 1188 C CD   . ARG Axp A 85  ? 5.944  49.434 83.948 1    52.404  ? 85  A 1 .
ATOM 1189 N NE   . ARG Axp A 85  ? 6.721  48.786 85.013 1    52.755  ? 85  A 1 .
ATOM 1190 C CZ   . ARG Axp A 85  ? 6.312  47.769 85.763 1    50.622  ? 85  A 1 .
ATOM 1191 N NH1  . ARG Axp A 85  ? 5.117  47.242 85.549 1    50.281  ? 85  A 1 .
ATOM 1192 N NH2  . ARG Axp A 85  ? 7.091  47.319 86.739 1    49.633  ? 85  A 1 .
ATOM 1193 H H    . ARG Axp A 85  ? 7.937  49.849 80.182 1    47.262  ? 85  A 1 c
ATOM 1194 H HA   . ARG Axp A 85  ? 8.811  51.599 82.124 1    45.784  ? 85  A 1 c
ATOM 1195 H HB3  . ARG Axp A 85  ? 8.636  49.585 83.526 1    48.081  ? 85  A 1 c
ATOM 1196 H HB2  . ARG Axp A 85  ? 7.903  48.925 82.285 1    47.943  ? 85  A 1 c
ATOM 1197 H HG3  . ARG Axp A 85  ? 6.279  50.711 82.372 1    49.237  ? 85  A 1 c
ATOM 1198 H HG2  . ARG Axp A 85  ? 6.966  51.204 83.725 1    49.237  ? 85  A 1 c
ATOM 1199 H HD3  . ARG Axp A 85  ? 5.599  48.75  83.341 1    51.421  ? 85  A 1 c
ATOM 1200 H HD2  . ARG Axp A 85  ? 5.18   49.9   84.344 1    51.498  ? 85  A 1 c
ATOM 1201 H HE   . ARG Axp A 85  ? 7.51   49.105 85.19  1    52.035  ? 85  A 1 c
ATOM 1202 H HH11 . ARG Axp A 85  ? 4.391  47.723 85.701 1    50.396  ? 85  A 1 c
ATOM 1203 H HH12 . ARG Axp A 85  ? 5.05   46.411 85.254 1    50.388  ? 85  A 1 c
ATOM 1204 H HH21 . ARG Axp A 85  ? 7.83   47.753 86.954 1    50.128  ? 85  A 1 c
ATOM 1205 H HH22 . ARG Axp A 85  ? 6.871  46.579 87.162 1    50.188  ? 85  A 1 c
ATOM 1206 N N    . THR Axp A 86  ? 11.147 51.003 82.589 1    38.878  ? 86  A 1 .
ATOM 1207 C CA   . THR Axp A 86  ? 12.581 51.118 82.407 1    41.723  ? 86  A 1 .
ATOM 1208 C C    . THR Axp A 86  ? 13.311 49.98  83.12  1    47.079  ? 86  A 1 .
ATOM 1209 O O    . THR Axp A 86  ? 13.254 49.865 84.339 1    50.286  ? 86  A 1 .
ATOM 1210 C CB   . THR Axp A 86  ? 13.059 52.48  82.913 1    39.32   ? 86  A 1 .
ATOM 1211 O OG1  . THR Axp A 86  ? 12.189 53.463 82.354 1    36.182  ? 86  A 1 .
ATOM 1212 C CG2  . THR Axp A 86  ? 14.509 52.751 82.542 1    37.212  ? 86  A 1 .
ATOM 1213 H H    . THR Axp A 86  ? 10.764 51.385 83.326 1    39.892  ? 86  A 1 c
ATOM 1214 H HA   . THR Axp A 86  ? 12.773 51.063 81.447 1    41.613  ? 86  A 1 c
ATOM 1215 H HB   . THR Axp A 86  ? 12.979 52.504 83.896 1    38.762  ? 86  A 1 c
ATOM 1216 H HG1  . THR Axp A 86  ? 12.312 53.574 81.51  0    51.5    ? 86  A 1 c
ATOM 1217 H HG21 . THR Axp A 86  ? 14.682 53.706 82.585 1    37.843  ? 86  A 1 c
ATOM 1218 H HG22 . THR Axp A 86  ? 14.679 52.431 81.64  1    37.878  ? 86  A 1 c
ATOM 1219 H HG23 . THR Axp A 86  ? 15.095 52.288 83.165 1    37.872  ? 86  A 1 c
ATOM 1220 N N    . LEU Axp A 87  ? 14.066 49.191 82.349 1    48.686  ? 87  A 1 .
ATOM 1221 C CA   . LEU Axp A 87  ? 15.001 48.222 82.899 1    50.804  ? 87  A 1 .
ATOM 1222 C C    . LEU Axp A 87  ? 16.249 48.936 83.404 1    49.842  ? 87  A 1 .
ATOM 1223 O O    . LEU Axp A 87  ? 16.978 49.512 82.604 1    53.427  ? 87  A 1 .
ATOM 1224 C CB   . LEU Axp A 87  ? 15.371 47.232 81.799 1    54.195  ? 87  A 1 .
ATOM 1225 C CG   . LEU Axp A 87  ? 16.385 46.148 82.179 1    59.811  ? 87  A 1 .
ATOM 1226 C CD1  . LEU Axp A 87  ? 15.821 45.2   83.24  1    66.013  ? 87  A 1 .
ATOM 1227 C CD2  . LEU Axp A 87  ? 16.783 45.412 80.921 1    60.071  ? 87  A 1 .
ATOM 1228 H H    . LEU Axp A 87  ? 13.993 49.259 81.44  1    48.724  ? 87  A 1 c
ATOM 1229 H HA   . LEU Axp A 87  ? 14.565 47.742 83.647 1    50.786  ? 87  A 1 c
ATOM 1230 H HB3  . LEU Axp A 87  ? 15.733 47.741 81.037 1    54.592  ? 87  A 1 c
ATOM 1231 H HB2  . LEU Axp A 87  ? 14.545 46.79  81.494 1    54.607  ? 87  A 1 c
ATOM 1232 H HG   . LEU Axp A 87  ? 17.193 46.588 82.55  1    59.81   ? 87  A 1 c
ATOM 1233 H HD11 . LEU Axp A 87  ? 15.728 45.675 84.083 1    63.774  ? 87  A 1 c
ATOM 1234 H HD12 . LEU Axp A 87  ? 16.425 44.448 83.358 1    64.045  ? 87  A 1 c
ATOM 1235 H HD13 . LEU Axp A 87  ? 14.95  44.874 82.955 1    64.045  ? 87  A 1 c
ATOM 1236 H HD21 . LEU Axp A 87  ? 17.273 46.012 80.334 1    59.962  ? 87  A 1 c
ATOM 1237 H HD22 . LEU Axp A 87  ? 15.986 45.094 80.464 1    59.936  ? 87  A 1 c
ATOM 1238 H HD23 . LEU Axp A 87  ? 17.346 44.655 81.152 1    59.887  ? 87  A 1 c
ATOM 1239 N N    . VAL Axp A 88  ? 16.512 48.855 84.715 1    48.328  ? 88  A 1 .
ATOM 1240 C CA   . VAL Axp A 88  ? 17.702 49.45  85.308 1    52.648  ? 88  A 1 .
ATOM 1241 C C    . VAL Axp A 88  ? 18.641 48.344 85.79  1    52.007  ? 88  A 1 .
ATOM 1242 O O    . VAL Axp A 88  ? 18.196 47.217 85.978 1    55.634  ? 88  A 1 .
ATOM 1243 C CB   . VAL Axp A 88  ? 17.301 50.385 86.465 1    57.867  ? 88  A 1 .
ATOM 1244 C CG1  . VAL Axp A 88  ? 16.279 51.428 86.035 1    60.647  ? 88  A 1 .
ATOM 1245 C CG2  . VAL Axp A 88  ? 16.742 49.623 87.655 1    59.064  ? 88  A 1 .
ATOM 1246 H H    . VAL Axp A 88  ? 15.929 48.405 85.258 1    49.767  ? 88  A 1 c
ATOM 1247 H HA   . VAL Axp A 88  ? 18.163 49.977 84.628 1    52.547  ? 88  A 1 c
ATOM 1248 H HB   . VAL Axp A 88  ? 18.116 50.856 86.758 1    57.582  ? 88  A 1 c
ATOM 1249 H HG11 . VAL Axp A 88  ? 15.403 51.014 85.958 1    59.743  ? 88  A 1 c
ATOM 1250 H HG12 . VAL Axp A 88  ? 16.537 51.799 85.174 1    59.796  ? 88  A 1 c
ATOM 1251 H HG13 . VAL Axp A 88  ? 16.243 52.14  86.696 1    59.796  ? 88  A 1 c
ATOM 1252 H HG21 . VAL Axp A 88  ? 16.438 50.254 88.329 1    58.585  ? 88  A 1 c
ATOM 1253 H HG22 . VAL Axp A 88  ? 17.433 49.056 88.035 1    58.397  ? 88  A 1 c
ATOM 1254 H HG23 . VAL Axp A 88  ? 15.994 49.074 87.37  1    58.329  ? 88  A 1 c
ATOM 1255 N N    . VAL Axp A 89  ? 19.927 48.676 86.008 1    47.28   ? 89  A 1 .
ATOM 1256 C CA   . VAL Axp A 89  ? 20.904 47.703 86.487 1    43.988  ? 89  A 1 .
ATOM 1257 C C    . VAL Axp A 89  ? 22.042 48.386 87.251 1    45.188  ? 89  A 1 .
ATOM 1258 O O    . VAL Axp A 89  ? 22.574 49.382 86.795 1    50.429  ? 89  A 1 .
ATOM 1259 C CB   . VAL Axp A 89  ? 21.464 46.865 85.322 1    41.876  ? 89  A 1 .
ATOM 1260 C CG1  . VAL Axp A 89  ? 21.942 47.74  84.17  1    42.196  ? 89  A 1 .
ATOM 1261 C CG2  . VAL Axp A 89  ? 22.567 45.915 85.788 1    41.39   ? 89  A 1 .
ATOM 1262 H H    . VAL Axp A 89  ? 20.2   49.534 85.851 1    47.608  ? 89  A 1 c
ATOM 1263 H HA   . VAL Axp A 89  ? 20.448 47.1   87.1   1    44.557  ? 89  A 1 c
ATOM 1264 H HB   . VAL Axp A 89  ? 20.722 46.311 84.984 1    42.318  ? 89  A 1 c
ATOM 1265 H HG11 . VAL Axp A 89  ? 22.529 48.436 84.507 1    42.178  ? 89  A 1 c
ATOM 1266 H HG12 . VAL Axp A 89  ? 21.176 48.147 83.732 1    42.171  ? 89  A 1 c
ATOM 1267 H HG13 . VAL Axp A 89  ? 22.426 47.193 83.528 1    42.13   ? 89  A 1 c
ATOM 1268 H HG21 . VAL Axp A 89  ? 22.625 45.161 85.177 1    41.552  ? 89  A 1 c
ATOM 1269 H HG22 . VAL Axp A 89  ? 22.364 45.592 86.681 1    41.597  ? 89  A 1 c
ATOM 1270 H HG23 . VAL Axp A 89  ? 23.418 46.385 85.8   1    41.567  ? 89  A 1 c
ATOM 1271 N N    . HIS Axp A 90  ? 22.465 47.806 88.38  1    46.765  ? 90  A 1 .
ATOM 1272 C CA   . HIS Axp A 90  ? 23.442 48.41  89.278 1    46.075  ? 90  A 1 .
ATOM 1273 C C    . HIS Axp A 90  ? 24.862 48.23  88.751 1    44.778  ? 90  A 1 .
ATOM 1274 O O    . HIS Axp A 90  ? 25.265 47.138 88.365 1    41.82   ? 90  A 1 .
ATOM 1275 C CB   . HIS Axp A 90  ? 23.361 47.764 90.665 1    52.182  ? 90  A 1 .
ATOM 1276 C CG   . HIS Axp A 90  ? 22.088 48.069 91.395 1    59.908  ? 90  A 1 .
ATOM 1277 N ND1  . HIS Axp A 90  ? 21.885 47.694 92.709 1    62.72   ? 90  A 1 .
ATOM 1278 C CD2  . HIS Axp A 90  ? 20.963 48.712 91.021 1    58.176  ? 90  A 1 .
ATOM 1279 C CE1  . HIS Axp A 90  ? 20.694 48.119 93.118 1    57.857  ? 90  A 1 .
ATOM 1280 N NE2  . HIS Axp A 90  ? 20.113 48.728 92.102 1    57.46   ? 90  A 1 .
ATOM 1281 H H    . HIS Axp A 90  ? 22.126 46.986 88.6   1    46.244  ? 90  A 1 c
ATOM 1282 H HA   . HIS Axp A 90  ? 23.25  49.377 89.353 1    47.069  ? 90  A 1 c
ATOM 1283 H HB3  . HIS Axp A 90  ? 24.119 48.079 91.204 1    52.334  ? 90  A 1 c
ATOM 1284 H HB2  . HIS Axp A 90  ? 23.448 46.794 90.565 1    52.335  ? 90  A 1 c
ATOM 1285 H HD1  . HIS Axp A 90  ? 22.679 47.327 93.14  0    64.58   ? 90  A 1 c
ATOM 1286 H HD2  . HIS Axp A 90  ? 20.788 49.091 90.182 1    58.318  ? 90  A 1 c
ATOM 1287 H HE1  . HIS Axp A 90  ? 20.317 47.979 93.97  1    58.837  ? 90  A 1 c
ATOM 1288 H HE2  . HIS Axp A 90  ? 19.443 49.047 92.11  0    62.65   ? 90  A 1 c
ATOM 1289 N N    . GLU Axp A 91  ? 25.622 49.323 88.741 1    50.421  ? 91  A 1 .
ATOM 1290 C CA   . GLU Axp A 91  ? 27.021 49.283 88.34  1    58.279  ? 91  A 1 .
ATOM 1291 C C    . GLU Axp A 91  ? 27.884 48.839 89.514 1    63.73   ? 91  A 1 .
ATOM 1292 O O    . GLU Axp A 91  ? 28.951 48.264 89.305 1    72.31   ? 91  A 1 .
ATOM 1293 C CB   . GLU Axp A 91  ? 27.523 50.633 87.837 1    63.399  ? 91  A 1 .
ATOM 1294 C CG   . GLU Axp A 91  ? 26.769 51.107 86.599 1    70.449  ? 91  A 1 .
ATOM 1295 C CD   . GLU Axp A 91  ? 27.319 52.38  85.992 1    76.001  ? 91  A 1 .
ATOM 1296 O OE1  . GLU Axp A 91  ? 28.371 52.854 86.493 1    81.686  ? 91  A 1 .
ATOM 1297 O OE2  . GLU Axp A 91  ? 26.687 52.888 85.03  1    73.643  ? 91  A 1 .
ATOM 1298 H H    . GLU Axp A 91  ? 25.26  50.125 88.99  1    50.738  ? 91  A 1 c
ATOM 1299 H HA   . GLU Axp A 91  ? 27.118 48.622 87.608 1    58.29   ? 91  A 1 c
ATOM 1300 H HB3  . GLU Axp A 91  ? 28.478 50.557 87.628 1    63.792  ? 91  A 1 c
ATOM 1301 H HB2  . GLU Axp A 91  ? 27.425 51.296 88.553 1    63.742  ? 91  A 1 c
ATOM 1302 H HG3  . GLU Axp A 91  ? 25.828 51.253 86.832 1    69.878  ? 91  A 1 c
ATOM 1303 H HG2  . GLU Axp A 91  ? 26.798 50.401 85.918 1    69.974  ? 91  A 1 c
ATOM 1304 N N    . LYS Axp A 92  ? 27.407 49.116 90.737 1    63.296  ? 92  A 1 .
ATOM 1305 C CA   . LYS Axp A 92  ? 28.055 48.659 91.959 1    63.683  ? 92  A 1 .
ATOM 1306 C C    . LYS Axp A 92  ? 27.737 47.185 92.21  1    72.57   ? 92  A 1 .
ATOM 1307 O O    . LYS Axp A 92  ? 26.586 46.83  92.503 1    75.827  ? 92  A 1 .
ATOM 1308 C CB   . LYS Axp A 92  ? 27.547 49.456 93.162 1    61.419  ? 92  A 1 .
ATOM 1309 C CG   . LYS Axp A 92  ? 28.183 49.156 94.513 1    62.43   ? 92  A 1 .
ATOM 1310 C CD   . LYS Axp A 92  ? 27.218 49.496 95.65  1    67.143  ? 92  A 1 .
ATOM 1311 C CE   . LYS Axp A 92  ? 27.805 49.794 96.996 1    64.802  ? 92  A 1 .
ATOM 1312 N NZ   . LYS Axp A 92  ? 29.112 49.193 97.287 1    62.013  ? 92  A 1 .
ATOM 1313 H H    . LYS Axp A 92  ? 26.651 49.623 90.813 1    63.211  ? 92  A 1 c
ATOM 1314 H HA   . LYS Axp A 92  ? 29.035 48.777 91.867 1    64.836  ? 92  A 1 c
ATOM 1315 H HB3  . LYS Axp A 92  ? 26.58  49.307 93.241 1    62.327  ? 92  A 1 c
ATOM 1316 H HB2  . LYS Axp A 92  ? 27.679 50.409 92.972 1    62.193  ? 92  A 1 c
ATOM 1317 H HG3  . LYS Axp A 92  ? 29.002 49.688 94.607 1    63.228  ? 92  A 1 c
ATOM 1318 H HG2  . LYS Axp A 92  ? 28.42  48.204 94.557 1    63.274  ? 92  A 1 c
ATOM 1319 H HD3  . LYS Axp A 92  ? 26.592 48.745 95.747 1    65.49   ? 92  A 1 c
ATOM 1320 H HD2  . LYS Axp A 92  ? 26.682 50.27  95.371 1    65.454  ? 92  A 1 c
ATOM 1321 H HE3  . LYS Axp A 92  ? 27.176 49.496 97.678 1    64.658  ? 92  A 1 c
ATOM 1322 H HE2  . LYS Axp A 92  ? 27.889 50.76  97.085 1    64.658  ? 92  A 1 c
ATOM 1323 H HZ1  . LYS Axp A 92  ? 29.763 49.634 96.836 1    62.859  ? 92  A 1 c
ATOM 1324 H HZ2  . LYS Axp A 92  ? 29.114 48.322 97.037 1    62.857  ? 92  A 1 c
ATOM 1325 H HZ3  . LYS Axp A 92  ? 29.28  49.246 98.175 1    62.858  ? 92  A 1 c
ATOM 1326 N N    . ALA Axp A 93  ? 28.772 46.336 92.114 1    72.375  ? 93  A 1 .
ATOM 1327 C CA   . ALA Axp A 93  ? 28.6   44.898 92.269 1    71.301  ? 93  A 1 .
ATOM 1328 C C    . ALA Axp A 93  ? 28.377 44.544 93.737 1    77.303  ? 93  A 1 .
ATOM 1329 O O    . ALA Axp A 93  ? 29.285 44.716 94.542 1    86.958  ? 93  A 1 .
ATOM 1330 C CB   . ALA Axp A 93  ? 29.8   44.162 91.718 1    61.969  ? 93  A 1 .
ATOM 1331 H H    . ALA Axp A 93  ? 29.609 46.664 91.949 1    71.974  ? 93  A 1 c
ATOM 1332 H HA   . ALA Axp A 93  ? 27.792 44.628 91.755 1    70.696  ? 93  A 1 c
ATOM 1333 H HB3  . ALA Axp A 93  ? 29.586 43.22  91.612 1    64.552  ? 93  A 1 c
ATOM 1334 H HB2  . ALA Axp A 93  ? 30.551 44.253 92.328 1    64.765  ? 93  A 1 c
ATOM 1335 H HB1  . ALA Axp A 93  ? 30.044 44.534 90.854 1    64.667  ? 93  A 1 c
ATOM 1336 N N    . GLY Axp A 94  ? 27.183 44.039 94.082 1    72.561  ? 94  A 1 .
ATOM 1337 C CA   . GLY Axp A 94  ? 26.96  43.502 95.415 1    70.133  ? 94  A 1 .
ATOM 1338 C C    . GLY Axp A 94  ? 25.518 43.667 95.872 1    71.437  ? 94  A 1 .
ATOM 1339 O O    . GLY Axp A 94  ? 24.598 43.294 95.157 1    69.989  ? 94  A 1 .
ATOM 1340 H H    . GLY Axp A 94  ? 26.498 44.032 93.477 1    73.061  ? 94  A 1 c
ATOM 1341 H HA3  . GLY Axp A 94  ? 27.559 43.959 96.051 1    71.215  ? 94  A 1 c
ATOM 1342 H HA2  . GLY Axp A 94  ? 27.195 42.544 95.416 1    71.038  ? 94  A 1 c
ATOM 1343 N N    . ALA Axp A 95  ? 25.346 44.193 97.09  1    79.527  ? 95  A 1 .
ATOM 1344 C CA   . ALA Axp A 95  ? 24.039 44.508 97.653 1    80.533  ? 95  A 1 .
ATOM 1345 C C    . ALA Axp A 95  ? 23.973 46.005 97.931 1    83.661  ? 95  A 1 .
ATOM 1346 O O    . ALA Axp A 95  ? 24.949 46.725 97.699 1    73.579  ? 95  A 1 .
ATOM 1347 C CB   . ALA Axp A 95  ? 23.796 43.718 98.923 1    78.028  ? 95  A 1 .
ATOM 1348 H H    . ALA Axp A 95  ? 26.086 44.364 97.6   1    77.624  ? 95  A 1 c
ATOM 1349 H HA   . ALA Axp A 95  ? 23.339 44.282 96.982 1    80.315  ? 95  A 1 c
ATOM 1350 H HB3  . ALA Axp A 95  ? 22.881 43.849 99.223 1    78.897  ? 95  A 1 c
ATOM 1351 H HB2  . ALA Axp A 95  ? 24.405 44.022 99.616 1    78.818  ? 95  A 1 c
ATOM 1352 H HB1  . ALA Axp A 95  ? 23.95  42.773 98.756 1    78.798  ? 95  A 1 c
ATOM 1353 N N    . GLY Axp A 96  ? 22.814 46.452 98.441 1    88.187  ? 96  A 1 .
ATOM 1354 C CA   . GLY Axp A 96  ? 22.598 47.844 98.815 1    106.175 ? 96  A 1 .
ATOM 1355 C C    . GLY Axp A 96  ? 21.895 48.655 97.723 1    117.082 ? 96  A 1 .
ATOM 1356 O O    . GLY Axp A 96  ? 21.848 48.249 96.565 1    130.8   ? 96  A 1 .
ATOM 1357 H H    . GLY Axp A 96  ? 22.128 45.861 98.562 1    90.568  ? 96  A 1 c
ATOM 1358 H HA3  . GLY Axp A 96  ? 23.468 48.261 99.019 1    103.5   ? 96  A 1 c
ATOM 1359 H HA2  . GLY Axp A 96  ? 22.055 47.87  99.637 1    103.849 ? 96  A 1 c
ATOM 1360 N N    . ALA Axp A 97  ? 21.345 49.82  98.104 1    123.966 ? 97  A 1 .
ATOM 1361 C CA   . ALA Axp A 97  ? 20.622 50.687 97.183 1    123.492 ? 97  A 1 .
ATOM 1362 C C    . ALA Axp A 97  ? 21.598 51.375 96.227 1    125.308 ? 97  A 1 .
ATOM 1363 O O    . ALA Axp A 97  ? 21.98  52.529 96.433 1    136.154 ? 97  A 1 .
ATOM 1364 C CB   . ALA Axp A 97  ? 19.783 51.695 97.944 1    119.241 ? 97  A 1 .
ATOM 1365 H H    . ALA Axp A 97  ? 21.428 50.081 98.976 1    121.888 ? 97  A 1 c
ATOM 1366 H HA   . ALA Axp A 97  ? 20.017 50.116 96.64  1    123.058 ? 97  A 1 c
ATOM 1367 H HB3  . ALA Axp A 97  ? 19.455 52.377 97.334 1    120.582 ? 97  A 1 c
ATOM 1368 H HB2  . ALA Axp A 97  ? 20.324 52.114 98.633 1    120.49  ? 97  A 1 c
ATOM 1369 H HB1  . ALA Axp A 97  ? 19.028 51.244 98.357 1    120.497 ? 97  A 1 c
ATOM 1370 N N    . GLY Axp A 98  ? 21.978 50.636 95.177 1    112.812 ? 98  A 1 .
ATOM 1371 C CA   . GLY Axp A 98  ? 22.82  51.143 94.109 1    106.966 ? 98  A 1 .
ATOM 1372 C C    . GLY Axp A 98  ? 22.279 52.453 93.537 1    100.719 ? 98  A 1 .
ATOM 1373 O O    . GLY Axp A 98  ? 21.069 52.672 93.459 1    89.984  ? 98  A 1 .
ATOM 1374 H H    . GLY Axp A 98  ? 21.696 49.768 95.128 1    113.967 ? 98  A 1 c
ATOM 1375 H HA3  . GLY Axp A 98  ? 22.871 50.468 93.392 1    106.872 ? 98  A 1 c
ATOM 1376 H HA2  . GLY Axp A 98  ? 23.731 51.285 94.458 1    106.774 ? 98  A 1 c
ATOM 1377 N N    . SER Axp A 99  ? 23.204 53.32  93.122 1    97.329  ? 99  A 1 .
ATOM 1378 C CA   . SER Axp A 99  ? 22.847 54.632 92.617 1    98.778  ? 99  A 1 .
ATOM 1379 C C    . SER Axp A 99  ? 23.373 54.851 91.196 1    90.041  ? 99  A 1 .
ATOM 1380 O O    . SER Axp A 99  ? 22.628 55.36  90.362 1    85.791  ? 99  A 1 .
ATOM 1381 C CB   . SER Axp A 99  ? 23.315 55.701 93.569 1    110.114 ? 99  A 1 .
ATOM 1382 O OG   . SER Axp A 99  ? 24.647 55.471 94.001 1    122.078 ? 99  A 1 .
ATOM 1383 H H    . SER Axp A 99  ? 24.087 53.087 93.161 1    98.223  ? 99  A 1 c
ATOM 1384 H HA   . SER Axp A 99  ? 21.86  54.675 92.578 1    98.685  ? 99  A 1 c
ATOM 1385 H HB3  . SER Axp A 99  ? 22.725 55.721 94.346 1    110.048 ? 99  A 1 c
ATOM 1386 H HB2  . SER Axp A 99  ? 23.27  56.566 93.128 1    109.929 ? 99  A 1 c
ATOM 1387 H HG   . SER Axp A 99  ? 25.015 55.963 94.587 0    75.68   ? 99  A 1 c
ATOM 1388 N N    . ARG Axp A 100 ? 24.649 54.504 90.939 1    76.657  ? 100 A 1 .
ATOM 1389 C CA   . ARG Axp A 100 ? 25.226 54.576 89.601 1    67.708  ? 100 A 1 .
ATOM 1390 C C    . ARG Axp A 100 ? 24.609 53.466 88.742 1    63.216  ? 100 A 1 .
ATOM 1391 O O    . ARG Axp A 100 ? 24.939 52.304 88.92  1    69.027  ? 100 A 1 .
ATOM 1392 C CB   . ARG Axp A 100 ? 26.753 54.429 89.624 1    64.865  ? 100 A 1 .
ATOM 1393 C CG   . ARG Axp A 100 ? 27.519 55.312 90.604 1    67.974  ? 100 A 1 .
ATOM 1394 C CD   . ARG Axp A 100 ? 29.05  55.085 90.644 1    69.717  ? 100 A 1 .
ATOM 1395 N NE   . ARG Axp A 100 ? 29.778 55.932 89.686 1    67.132  ? 100 A 1 .
ATOM 1396 C CZ   . ARG Axp A 100 ? 30.224 55.554 88.493 1    65.689  ? 100 A 1 .
ATOM 1397 N NH1  . ARG Axp A 100 ? 30.133 54.29  88.109 1    70.455  ? 100 A 1 .
ATOM 1398 N NH2  . ARG Axp A 100 ? 30.731 56.456 87.678 1    61.405  ? 100 A 1 .
ATOM 1399 H H    . ARG Axp A 100 ? 25.175 54.21  91.625 1    77.625  ? 100 A 1 c
ATOM 1400 H HA   . ARG Axp A 100 ? 24.995 55.455 89.207 1    68.024  ? 100 A 1 c
ATOM 1401 H HB3  . ARG Axp A 100 ? 27.089 54.612 88.72  1    66.207  ? 100 A 1 c
ATOM 1402 H HB2  . ARG Axp A 100 ? 26.967 53.493 89.827 1    66.206  ? 100 A 1 c
ATOM 1403 H HG3  . ARG Axp A 100 ? 27.16  55.17  91.506 1    67.75   ? 100 A 1 c
ATOM 1404 H HG2  . ARG Axp A 100 ? 27.352 56.252 90.374 1    67.657  ? 100 A 1 c
ATOM 1405 H HD3  . ARG Axp A 100 ? 29.238 54.144 90.453 1    68.703  ? 100 A 1 c
ATOM 1406 H HD2  . ARG Axp A 100 ? 29.373 55.275 91.548 1    68.708  ? 100 A 1 c
ATOM 1407 H HE   . ARG Axp A 100 ? 29.931 56.758 89.919 1    67.29   ? 100 A 1 c
ATOM 1408 H HH11 . ARG Axp A 100 ? 29.338 53.932 87.962 1    68.953  ? 100 A 1 c
ATOM 1409 H HH12 . ARG Axp A 100 ? 30.868 53.81  88.003 1    68.953  ? 100 A 1 c
ATOM 1410 H HH21 . ARG Axp A 100 ? 31.315 57.045 87.984 1    62.729  ? 100 A 1 c
ATOM 1411 H HH22 . ARG Axp A 100 ? 30.485 56.469 86.83  1    62.702  ? 100 A 1 c
ATOM 1412 N N    . LEU Axp A 101 ? 23.709 53.827 87.816 1    58.307  ? 101 A 1 .
ATOM 1413 C CA   . LEU Axp A 101 ? 22.902 52.877 87.057 1    52.383  ? 101 A 1 .
ATOM 1414 C C    . LEU Axp A 101 ? 23.301 52.884 85.579 1    53.293  ? 101 A 1 .
ATOM 1415 O O    . LEU Axp A 101 ? 24.168 53.631 85.144 1    50.744  ? 101 A 1 .
ATOM 1416 C CB   . LEU Axp A 101 ? 21.407 53.203 87.172 1    48.936  ? 101 A 1 .
ATOM 1417 C CG   . LEU Axp A 101 ? 20.772 53.215 88.566 1    48.485  ? 101 A 1 .
ATOM 1418 C CD1  . LEU Axp A 101 ? 19.406 53.86  88.513 1    45.852  ? 101 A 1 .
ATOM 1419 C CD2  . LEU Axp A 101 ? 20.633 51.829 89.145 1    50.896  ? 101 A 1 .
ATOM 1420 H H    . LEU Axp A 101 ? 23.592 54.718 87.649 1    58.159  ? 101 A 1 c
ATOM 1421 H HA   . LEU Axp A 101 ? 23.062 51.969 87.42  1    53.124  ? 101 A 1 c
ATOM 1422 H HB3  . LEU Axp A 101 ? 20.911 52.555 86.621 1    49.697  ? 101 A 1 c
ATOM 1423 H HB2  . LEU Axp A 101 ? 21.26  54.086 86.762 1    49.613  ? 101 A 1 c
ATOM 1424 H HG   . LEU Axp A 101 ? 21.348 53.749 89.169 1    48.731  ? 101 A 1 c
ATOM 1425 H HD11 . LEU Axp A 101 ? 19.495 54.786 88.233 1    46.625  ? 101 A 1 c
ATOM 1426 H HD12 . LEU Axp A 101 ? 18.997 53.826 89.394 1    46.642  ? 101 A 1 c
ATOM 1427 H HD13 . LEU Axp A 101 ? 18.846 53.382 87.878 1    46.624  ? 101 A 1 c
ATOM 1428 H HD21 . LEU Axp A 101 ? 21.507 51.406 89.19  1    50.166  ? 101 A 1 c
ATOM 1429 H HD22 . LEU Axp A 101 ? 20.046 51.299 88.581 1    50.166  ? 101 A 1 c
ATOM 1430 H HD23 . LEU Axp A 101 ? 20.256 51.887 90.039 1    50.166  ? 101 A 1 c
ATOM 1431 N N    . ALA Axp A 102 ? 22.597 52.041 84.816 1    57.19   ? 102 A 1 .
ATOM 1432 C CA   . ALA Axp A 102 ? 22.505 52.1   83.367 1    56.042  ? 102 A 1 .
ATOM 1433 C C    . ALA Axp A 102 ? 21.075 51.723 82.965 1    53.786  ? 102 A 1 .
ATOM 1434 O O    . ALA Axp A 102 ? 20.592 50.651 83.33  1    47.181  ? 102 A 1 .
ATOM 1435 C CB   . ALA Axp A 102 ? 23.534 51.161 82.772 1    55.219  ? 102 A 1 .
ATOM 1436 H H    . ALA Axp A 102 ? 22.154 51.362 85.238 1    55.84   ? 102 A 1 c
ATOM 1437 H HA   . ALA Axp A 102 ? 22.689 53.034 83.07  1    55.649  ? 102 A 1 c
ATOM 1438 H HB3  . ALA Axp A 102 ? 23.566 51.279 81.808 1    55.511  ? 102 A 1 c
ATOM 1439 H HB2  . ALA Axp A 102 ? 23.293 50.241 82.975 1    55.478  ? 102 A 1 c
ATOM 1440 H HB1  . ALA Axp A 102 ? 24.409 51.353 83.15  1    55.5    ? 102 A 1 c
ATOM 1441 N N    . SER Axp A 103 ? 20.383 52.608 82.233 1    55.16   ? 103 A 1 .
ATOM 1442 C CA   . SER Axp A 103 ? 18.969 52.399 81.946 1    56.864  ? 103 A 1 .
ATOM 1443 C C    . SER Axp A 103 ? 18.73  52.087 80.47  1    52.059  ? 103 A 1 .
ATOM 1444 O O    . SER Axp A 103 ? 19.551 52.399 79.612 1    51.155  ? 103 A 1 .
ATOM 1445 C CB   . SER Axp A 103 ? 18.127 53.582 82.37  1    60.164  ? 103 A 1 .
ATOM 1446 O OG   . SER Axp A 103 ? 18.458 54.742 81.621 1    67.563  ? 103 A 1 .
ATOM 1447 H H    . SER Axp A 103 ? 20.798 53.353 81.904 1    55.213  ? 103 A 1 c
ATOM 1448 H HA   . SER Axp A 103 ? 18.667 51.614 82.469 1    56.064  ? 103 A 1 c
ATOM 1449 H HB3  . SER Axp A 103 ? 18.27  53.757 83.319 1    61.04   ? 103 A 1 c
ATOM 1450 H HB2  . SER Axp A 103 ? 17.184 53.37  82.239 1    60.919  ? 103 A 1 c
ATOM 1451 H HG   . SER Axp A 103 ? 18.191 55.495 81.844 0    57.96   ? 103 A 1 c
ATOM 1452 N N    . GLY Axp A 104 ? 17.567 51.481 80.209 1    48.47   ? 104 A 1 .
ATOM 1453 C CA   . GLY Axp A 104 ? 17.079 51.238 78.865 1    47.228  ? 104 A 1 .
ATOM 1454 C C    . GLY Axp A 104 ? 15.562 51.046 78.893 1    47.457  ? 104 A 1 .
ATOM 1455 O O    . GLY Axp A 104 ? 15.086 50     79.332 1    53.209  ? 104 A 1 .
ATOM 1456 H H    . GLY Axp A 104 ? 17.052 51.204 80.912 1    49.106  ? 104 A 1 c
ATOM 1457 H HA3  . GLY Axp A 104 ? 17.512 50.431 78.5   1    47.572  ? 104 A 1 c
ATOM 1458 H HA2  . GLY Axp A 104 ? 17.311 52.002 78.287 1    47.568  ? 104 A 1 c
ATOM 1459 N N    . VAL Axp A 105 ? 14.808 52.062 78.446 1    40.923  ? 105 A 1 .
ATOM 1460 C CA   . VAL Axp A 105 ? 13.357 51.977 78.4   1    37.657  ? 105 A 1 .
ATOM 1461 C C    . VAL Axp A 105 ? 12.951 50.928 77.375 1    39.308  ? 105 A 1 .
ATOM 1462 O O    . VAL Axp A 105 ? 13.494 50.903 76.272 1    43.792  ? 105 A 1 .
ATOM 1463 C CB   . VAL Axp A 105 ? 12.739 53.337 78.057 1    33.965  ? 105 A 1 .
ATOM 1464 C CG1  . VAL Axp A 105 ? 11.306 53.222 77.562 1    32.107  ? 105 A 1 .
ATOM 1465 C CG2  . VAL Axp A 105 ? 12.835 54.29  79.228 1    33.379  ? 105 A 1 .
ATOM 1466 H H    . VAL Axp A 105 ? 15.214 52.831 78.164 1    41.57   ? 105 A 1 c
ATOM 1467 H HA   . VAL Axp A 105 ? 13.036 51.7   79.279 1    37.964  ? 105 A 1 c
ATOM 1468 H HB   . VAL Axp A 105 ? 13.273 53.719 77.322 1    34.195  ? 105 A 1 c
ATOM 1469 H HG11 . VAL Axp A 105 ? 10.818 52.593 78.118 1    32.754  ? 105 A 1 c
ATOM 1470 H HG12 . VAL Axp A 105 ? 11.303 52.911 76.641 1    32.703  ? 105 A 1 c
ATOM 1471 H HG13 . VAL Axp A 105 ? 10.879 54.092 77.607 1    32.683  ? 105 A 1 c
ATOM 1472 H HG21 . VAL Axp A 105 ? 12.841 55.206 78.901 1    33.567  ? 105 A 1 c
ATOM 1473 H HG22 . VAL Axp A 105 ? 13.654 54.119 79.722 1    33.612  ? 105 A 1 c
ATOM 1474 H HG23 . VAL Axp A 105 ? 12.071 54.162 79.814 1    33.571  ? 105 A 1 c
ATOM 1475 N N    . ILE Axp A 106 ? 11.971 50.094 77.738 1    37.808  ? 106 A 1 .
ATOM 1476 C CA   . ILE Axp A 106 ? 11.564 48.976 76.907 1    37.567  ? 106 A 1 .
ATOM 1477 C C    . ILE Axp A 106 ? 10.625 49.477 75.813 1    36.852  ? 106 A 1 .
ATOM 1478 O O    . ILE Axp A 106 ? 9.587  50.06  76.097 1    35.292  ? 106 A 1 .
ATOM 1479 C CB   . ILE Axp A 106 ? 10.91  47.89  77.774 1    40.732  ? 106 A 1 .
ATOM 1480 C CG1  . ILE Axp A 106 ? 11.879 47.377 78.83  1    44.464  ? 106 A 1 .
ATOM 1481 C CG2  . ILE Axp A 106 ? 10.37  46.744 76.921 1    40.04   ? 106 A 1 .
ATOM 1482 C CD1  . ILE Axp A 106 ? 11.237 46.48  79.875 1    46.835  ? 106 A 1 .
ATOM 1483 H H    . ILE Axp A 106 ? 11.536 50.233 78.53  1    38.207  ? 106 A 1 c
ATOM 1484 H HA   . ILE Axp A 106 ? 12.361 48.595 76.489 1    38.081  ? 106 A 1 c
ATOM 1485 H HB   . ILE Axp A 106 ? 10.154 48.298 78.239 1    40.696  ? 106 A 1 c
ATOM 1486 H HG12 . ILE Axp A 106 ? 12.29  48.141 79.283 1    43.956  ? 106 A 1 c
ATOM 1487 H HG13 . ILE Axp A 106 ? 12.591 46.876 78.384 1    43.971  ? 106 A 1 c
ATOM 1488 H HG21 . ILE Axp A 106 ? 10.11  46.003 77.493 1    40.316  ? 106 A 1 c
ATOM 1489 H HG22 . ILE Axp A 106 ? 11.059 46.446 76.303 1    40.262  ? 106 A 1 c
ATOM 1490 H HG23 . ILE Axp A 106 ? 9.597  47.047 76.418 1    40.273  ? 106 A 1 c
ATOM 1491 H HD11 . ILE Axp A 106 ? 10.33  46.788 80.061 1    46.021  ? 106 A 1 c
ATOM 1492 H HD12 . ILE Axp A 106 ? 11.763 46.508 80.696 1    46.091  ? 106 A 1 c
ATOM 1493 H HD13 . ILE Axp A 106 ? 11.205 45.562 79.543 1    46.059  ? 106 A 1 c
ATOM 1494 N N    . GLY Axp A 107 ? 10.993 49.21  74.556 1    38.305  ? 107 A 1 .
ATOM 1495 C CA   . GLY Axp A 107 ? 10.182 49.55  73.397 1    40.227  ? 107 A 1 .
ATOM 1496 C C    . GLY Axp A 107 ? 9.809  48.293 72.608 1    47.113  ? 107 A 1 .
ATOM 1497 O O    . GLY Axp A 107 ? 10.446 47.249 72.76  1    50.781  ? 107 A 1 .
ATOM 1498 H H    . GLY Axp A 107 ? 11.794 48.792 74.413 1    38.369  ? 107 A 1 c
ATOM 1499 H HA3  . GLY Axp A 107 ? 10.688 50.166 72.818 1    41.183  ? 107 A 1 c
ATOM 1500 H HA2  . GLY Axp A 107 ? 9.363  50.01  73.693 1    41.171  ? 107 A 1 c
ATOM 1501 N N    . ILE Axp A 108 ? 8.771  48.406 71.759 1    51.854  ? 108 A 1 .
ATOM 1502 C CA   . ILE Axp A 108 ? 8.215  47.279 71.011 1    48.304  ? 108 A 1 .
ATOM 1503 C C    . ILE Axp A 108 ? 9.121  46.925 69.839 1    50.573  ? 108 A 1 .
ATOM 1504 O O    . ILE Axp A 108 ? 9.651  47.812 69.169 1    59.209  ? 108 A 1 .
ATOM 1505 C CB   . ILE Axp A 108 ? 6.783  47.585 70.528 1    43.493  ? 108 A 1 .
ATOM 1506 C CG1  . ILE Axp A 108 ? 5.811  47.437 71.683 1    45.279  ? 108 A 1 .
ATOM 1507 C CG2  . ILE Axp A 108 ? 6.376  46.723 69.333 1    40.677  ? 108 A 1 .
ATOM 1508 C CD1  . ILE Axp A 108 ? 4.358  47.686 71.323 1    47.765  ? 108 A 1 .
ATOM 1509 H H    . ILE Axp A 108 ? 8.394  49.23  71.643 1    49.643  ? 108 A 1 c
ATOM 1510 H HA   . ILE Axp A 108 ? 8.174  46.51  71.611 1    48.4    ? 108 A 1 c
ATOM 1511 H HB   . ILE Axp A 108 ? 6.76   48.519 70.241 1    44.164  ? 108 A 1 c
ATOM 1512 H HG12 . ILE Axp A 108 ? 6.07   48.063 72.389 1    45.375  ? 108 A 1 c
ATOM 1513 H HG13 . ILE Axp A 108 ? 5.891  46.531 72.045 1    45.427  ? 108 A 1 c
ATOM 1514 H HG21 . ILE Axp A 108 ? 5.429  46.841 69.151 1    41.581  ? 108 A 1 c
ATOM 1515 H HG22 . ILE Axp A 108 ? 6.55   45.787 69.531 1    41.578  ? 108 A 1 c
ATOM 1516 H HG23 . ILE Axp A 108 ? 6.886  46.987 68.549 1    41.564  ? 108 A 1 c
ATOM 1517 H HD11 . ILE Axp A 108 ? 4.306  48.375 70.633 1    47.008  ? 108 A 1 c
ATOM 1518 H HD12 . ILE Axp A 108 ? 3.873  47.986 72.115 1    47.008  ? 108 A 1 c
ATOM 1519 H HD13 . ILE Axp A 108 ? 3.954  46.862 70.989 1    46.978  ? 108 A 1 c
ATOM 1520 N N    . ALA Axp A 109 ? 9.251  45.616 69.586 1    46.652  ? 109 A 1 .
ATOM 1521 C CA   . ALA Axp A 109 ? 9.896  45.111 68.386 1    44.892  ? 109 A 1 .
ATOM 1522 C C    . ALA Axp A 109 ? 8.843  44.47  67.483 1    47.215  ? 109 A 1 .
ATOM 1523 O O    . ALA Axp A 109 ? 8.757  44.79  66.301 1    45.55   ? 109 A 1 .
ATOM 1524 C CB   . ALA Axp A 109 ? 10.994 44.151 68.768 1    41.969  ? 109 A 1 .
ATOM 1525 H H    . ALA Axp A 109 ? 8.924  45.014 70.191 1    46.932  ? 109 A 1 c
ATOM 1526 H HA   . ALA Axp A 109 ? 10.296 45.88  67.895 1    45.193  ? 109 A 1 c
ATOM 1527 H HB3  . ALA Axp A 109 ? 11.421 43.806 67.966 1    42.817  ? 109 A 1 c
ATOM 1528 H HB2  . ALA Axp A 109 ? 10.621 43.412 69.276 1    42.815  ? 109 A 1 c
ATOM 1529 H HB1  . ALA Axp A 109 ? 11.657 44.612 69.311 1    42.817  ? 109 A 1 c
ATOM 1530 N N    . GLN Axp A 110 ? 8.014  43.596 68.07  1    51.447  ? 110 A 1 .
ATOM 1531 C CA   . GLN Axp A 110 ? 6.979  42.885 67.337 1    54.837  ? 110 A 1 .
ATOM 1532 C C    . GLN Axp A 110 ? 5.7    42.715 68.183 1    49.069  ? 110 A 1 .
ATOM 1533 O O    . GLN Axp A 110 ? 5.825  42.627 69.426 1    43.103  ? 110 A 1 .
ATOM 1534 C CB   . GLN Axp A 110 ? 7.466  41.497 66.915 1    65.693  ? 110 A 1 .
ATOM 1535 C CG   . GLN Axp A 110 ? 8.102  41.42  65.529 1    68.951  ? 110 A 1 .
ATOM 1536 C CD   . GLN Axp A 110 ? 8.222  39.995 65.025 1    70.071  ? 110 A 1 .
ATOM 1537 O OE1  . GLN Axp A 110 ? 9.293  39.591 64.57  1    77.111  ? 110 A 1 .
ATOM 1538 N NE2  . GLN Axp A 110 ? 7.148  39.211 65.095 1    65.907  ? 110 A 1 .
ATOM 1539 O OXT  . GLN Axp A 110 ? 4.614  42.625 67.544 1    47.761  ? 110 A 1 .
ATOM 1540 H H    . GLN Axp A 110 ? 8.098  43.436 68.965 1    50.93   ? 110 A 1 c
ATOM 1541 H HA   . GLN Axp A 110 ? 6.751  43.406 66.526 1    54.833  ? 110 A 1 c
ATOM 1542 H HB3  . GLN Axp A 110 ? 6.705  40.881 66.943 1    63.477  ? 110 A 1 c
ATOM 1543 H HB2  . GLN Axp A 110 ? 8.116  41.187 67.571 1    62.94   ? 110 A 1 c
ATOM 1544 H HG3  . GLN Axp A 110 ? 8.995  41.823 65.56  1    68.483  ? 110 A 1 c
ATOM 1545 H HG2  . GLN Axp A 110 ? 7.561  41.937 64.894 1    68.36   ? 110 A 1 c
ATOM 1546 H HE21 . GLN Axp A 110 ? 7.24   38.349 65.283 1    67.161  ? 110 A 1 c
ATOM 1547 H HE22 . GLN Axp A 110 ? 6.341  39.552 64.954 1    67.161  ? 110 A 1 c
ATOM 1548 N N    . ALA Bxp B 1   ? 17.703 24.461 68.06  1    43.212  ? 1   B 1 .
ATOM 1549 C CA   . ALA Bxp B 1   ? 16.989 25.073 69.207 1    45.111  ? 1   B 1 .
ATOM 1550 C C    . ALA Bxp B 1   ? 17.816 26.205 69.847 1    43.441  ? 1   B 1 .
ATOM 1551 O O    . ALA Bxp B 1   ? 17.961 26.296 71.073 1    40.458  ? 1   B 1 .
ATOM 1552 C CB   . ALA Bxp B 1   ? 16.646 23.955 70.176 1    46.514  ? 1   B 1 .
ATOM 1553 H H    . ALA Bxp B 1   ? 17.253 23.736 67.768 1    43.817  ? 1   B 1 c
ATOM 1554 H H2   . ALA Bxp B 1   ? 18.532 24.213 68.314 1    43.789  ? 1   B 1 c
ATOM 1555 H H3   . ALA Bxp B 1   ? 17.764 25.055 67.384 1    43.777  ? 1   B 1 c
ATOM 1556 H HA   . ALA Bxp B 1   ? 16.143 25.468 68.864 1    44.801  ? 1   B 1 c
ATOM 1557 H HB3  . ALA Bxp B 1   ? 16.027 24.285 70.849 1    46.119  ? 1   B 1 c
ATOM 1558 H HB2  . ALA Bxp B 1   ? 17.456 23.64  70.611 1    46.119  ? 1   B 1 c
ATOM 1559 H HB1  . ALA Bxp B 1   ? 16.233 23.218 69.695 1    46.195  ? 1   B 1 c
ATOM 1560 N N    . THR Bxp B 2   ? 18.329 27.115 69.007 1    42.46   ? 2   B 1 .
ATOM 1561 C CA   . THR Bxp B 2   ? 19.318 28.091 69.445 1    40.868  ? 2   B 1 .
ATOM 1562 C C    . THR Bxp B 2   ? 18.867 29.502 69.109 1    35.433  ? 2   B 1 .
ATOM 1563 O O    . THR Bxp B 2   ? 17.922 29.727 68.365 1    30.373  ? 2   B 1 .
ATOM 1564 C CB   . THR Bxp B 2   ? 20.675 27.867 68.775 1    42.101  ? 2   B 1 .
ATOM 1565 O OG1  . THR Bxp B 2   ? 20.751 26.542 68.258 1    44.064  ? 2   B 1 .
ATOM 1566 C CG2  . THR Bxp B 2   ? 21.831 28.13  69.722 1    41.968  ? 2   B 1 .
ATOM 1567 H H    . THR Bxp B 2   ? 18.049 27.133 68.137 1    42.362  ? 2   B 1 c
ATOM 1568 H HA   . THR Bxp B 2   ? 19.426 28.016 70.417 1    40.335  ? 2   B 1 c
ATOM 1569 H HB   . THR Bxp B 2   ? 20.762 28.499 68.021 1    42.177  ? 2   B 1 c
ATOM 1570 H HG1  . THR Bxp B 2   ? 20.684 25.872 68.933 0    56.08   ? 2   B 1 c
ATOM 1571 H HG21 . THR Bxp B 2   ? 22.563 27.525 69.516 1    42.005  ? 2   B 1 c
ATOM 1572 H HG22 . THR Bxp B 2   ? 21.543 27.987 70.639 1    41.978  ? 2   B 1 c
ATOM 1573 H HG23 . THR Bxp B 2   ? 22.134 29.048 69.618 1    41.96   ? 2   B 1 c
ATOM 1574 N N    . LYS Bxp B 3   ? 19.641 30.443 69.631 1    35.448  ? 3   B 1 .
ATOM 1575 C CA   . LYS Bxp B 3   ? 19.458 31.84  69.318 1    39.55   ? 3   B 1 .
ATOM 1576 C C    . LYS Bxp B 3   ? 20.75  32.383 68.725 1    37.004  ? 3   B 1 .
ATOM 1577 O O    . LYS Bxp B 3   ? 21.832 31.936 69.078 1    35.632  ? 3   B 1 .
ATOM 1578 C CB   . LYS Bxp B 3   ? 19.083 32.579 70.605 1    43.614  ? 3   B 1 .
ATOM 1579 C CG   . LYS Bxp B 3   ? 17.876 32.052 71.343 1    45.16   ? 3   B 1 .
ATOM 1580 C CD   . LYS Bxp B 3   ? 17.482 32.987 72.478 1    47.779  ? 3   B 1 .
ATOM 1581 C CE   . LYS Bxp B 3   ? 18.424 32.948 73.636 1    50.024  ? 3   B 1 .
ATOM 1582 N NZ   . LYS Bxp B 3   ? 18.594 31.598 74.206 1    51.806  ? 3   B 1 .
ATOM 1583 H H    . LYS Bxp B 3   ? 20.295 30.211 70.225 1    36.503  ? 3   B 1 c
ATOM 1584 H HA   . LYS Bxp B 3   ? 18.729 31.93  68.655 1    38.888  ? 3   B 1 c
ATOM 1585 H HB3  . LYS Bxp B 3   ? 18.923 33.522 70.386 1    43.084  ? 3   B 1 c
ATOM 1586 H HB2  . LYS Bxp B 3   ? 19.851 32.544 71.213 1    43.154  ? 3   B 1 c
ATOM 1587 H HG3  . LYS Bxp B 3   ? 18.081 31.162 71.703 1    45.398  ? 3   B 1 c
ATOM 1588 H HG2  . LYS Bxp B 3   ? 17.128 31.967 70.714 1    45.415  ? 3   B 1 c
ATOM 1589 H HD3  . LYS Bxp B 3   ? 16.583 32.744 72.791 1    47.655  ? 3   B 1 c
ATOM 1590 H HD2  . LYS Bxp B 3   ? 17.44  33.904 72.132 1    47.559  ? 3   B 1 c
ATOM 1591 H HE3  . LYS Bxp B 3   ? 18.093 33.537 74.335 1    49.786  ? 3   B 1 c
ATOM 1592 H HE2  . LYS Bxp B 3   ? 19.292 33.282 73.35  1    49.95   ? 3   B 1 c
ATOM 1593 H HZ1  . LYS Bxp B 3   ? 19.136 31.105 73.678 1    51.263  ? 3   B 1 c
ATOM 1594 H HZ2  . LYS Bxp B 3   ? 17.788 31.188 74.265 1    51.259  ? 3   B 1 c
ATOM 1595 H HZ3  . LYS Bxp B 3   ? 18.955 31.656 75.035 1    51.382  ? 3   B 1 c
ATOM 1596 N N    . ALA Bxp B 4   ? 20.616 33.395 67.869 1    35.949  ? 4   B 1 .
ATOM 1597 C CA   . ALA Bxp B 4   ? 21.761 34.027 67.248 1    37.153  ? 4   B 1 .
ATOM 1598 C C    . ALA Bxp B 4   ? 21.433 35.487 66.936 1    40.522  ? 4   B 1 .
ATOM 1599 O O    . ALA Bxp B 4   ? 20.276 35.805 66.668 1    38.505  ? 4   B 1 .
ATOM 1600 C CB   . ALA Bxp B 4   ? 22.146 33.248 66.011 1    36.973  ? 4   B 1 .
ATOM 1601 H H    . ALA Bxp B 4   ? 19.779 33.701 67.664 1    36.534  ? 4   B 1 c
ATOM 1602 H HA   . ALA Bxp B 4   ? 22.519 34.01  67.895 1    37.505  ? 4   B 1 c
ATOM 1603 H HB3  . ALA Bxp B 4   ? 22.44  33.86  65.316 1    37.053  ? 4   B 1 c
ATOM 1604 H HB2  . ALA Bxp B 4   ? 21.381 32.742 65.691 1    37.056  ? 4   B 1 c
ATOM 1605 H HB1  . ALA Bxp B 4   ? 22.869 32.635 66.224 1    37.037  ? 4   B 1 c
ATOM 1606 N N    . VAL Bxp B 5   ? 22.467 36.35  66.974 1    45.928  ? 5   B 1 .
ATOM 1607 C CA   . VAL Bxp B 5   ? 22.336 37.788 66.752 1    46.425  ? 5   B 1 .
ATOM 1608 C C    . VAL Bxp B 5   ? 23.423 38.256 65.784 1    47.414  ? 5   B 1 .
ATOM 1609 O O    . VAL Bxp B 5   ? 24.507 37.668 65.709 1    41.119  ? 5   B 1 .
ATOM 1610 C CB   . VAL Bxp B 5   ? 22.383 38.625 68.048 1    44.667  ? 5   B 1 .
ATOM 1611 C CG1  . VAL Bxp B 5   ? 22.297 40.13  67.772 1    42.807  ? 5   B 1 .
ATOM 1612 C CG2  . VAL Bxp B 5   ? 21.302 38.193 69.037 1    43.29   ? 5   B 1 .
ATOM 1613 H H    . VAL Bxp B 5   ? 23.301 36.018 67.148 1    44.582  ? 5   B 1 c
ATOM 1614 H HA   . VAL Bxp B 5   ? 21.472 37.946 66.328 1    46.068  ? 5   B 1 c
ATOM 1615 H HB   . VAL Bxp B 5   ? 23.257 38.452 68.471 1    44.373  ? 5   B 1 c
ATOM 1616 H HG11 . VAL Bxp B 5   ? 21.563 40.309 67.164 1    43.357  ? 5   B 1 c
ATOM 1617 H HG12 . VAL Bxp B 5   ? 23.129 40.438 67.376 1    43.41   ? 5   B 1 c
ATOM 1618 H HG13 . VAL Bxp B 5   ? 22.145 40.603 68.607 1    43.361  ? 5   B 1 c
ATOM 1619 H HG21 . VAL Bxp B 5   ? 21.377 38.72  69.85  1    43.688  ? 5   B 1 c
ATOM 1620 H HG22 . VAL Bxp B 5   ? 21.414 37.253 69.249 1    43.745  ? 5   B 1 c
ATOM 1621 H HG23 . VAL Bxp B 5   ? 20.426 38.333 68.641 1    43.636  ? 5   B 1 c
ATOM 1622 N N    . ALA Bxp B 6   ? 23.113 39.337 65.052 1    51.945  ? 6   B 1 .
ATOM 1623 C CA   . ALA Bxp B 6   ? 24.001 39.841 64.015 1    57.517  ? 6   B 1 .
ATOM 1624 C C    . ALA Bxp B 6   ? 23.913 41.365 63.951 1    54.091  ? 6   B 1 .
ATOM 1625 O O    . ALA Bxp B 6   ? 22.85  41.934 63.704 1    54.236  ? 6   B 1 .
ATOM 1626 C CB   . ALA Bxp B 6   ? 23.666 39.193 62.672 1    60.191  ? 6   B 1 .
ATOM 1627 H H    . ALA Bxp B 6   ? 22.314 39.758 65.186 1    51.789  ? 6   B 1 c
ATOM 1628 H HA   . ALA Bxp B 6   ? 24.935 39.598 64.262 1    56.01   ? 6   B 1 c
ATOM 1629 H HB3  . ALA Bxp B 6   ? 24.266 39.532 61.987 1    59.368  ? 6   B 1 c
ATOM 1630 H HB2  . ALA Bxp B 6   ? 22.749 39.403 62.428 1    59.368  ? 6   B 1 c
ATOM 1631 H HB1  . ALA Bxp B 6   ? 23.768 38.229 62.74  1    59.287  ? 6   B 1 c
ATOM 1632 N N    . VAL Bxp B 7   ? 25.056 42.024 64.15  1    52.045  ? 7   B 1 .
ATOM 1633 C CA   . VAL Bxp B 7   ? 25.094 43.473 64.084 1    53.968  ? 7   B 1 .
ATOM 1634 C C    . VAL Bxp B 7   ? 25.462 43.855 62.655 1    58.479  ? 7   B 1 .
ATOM 1635 O O    . VAL Bxp B 7   ? 26.635 43.822 62.304 1    60.091  ? 7   B 1 .
ATOM 1636 C CB   . VAL Bxp B 7   ? 26.054 44.111 65.113 1    50.664  ? 7   B 1 .
ATOM 1637 C CG1  . VAL Bxp B 7   ? 26.191 45.609 64.922 1    48.325  ? 7   B 1 .
ATOM 1638 C CG2  . VAL Bxp B 7   ? 25.618 43.84  66.546 1    52.098  ? 7   B 1 .
ATOM 1639 H H    . VAL Bxp B 7   ? 25.826 41.566 64.33  1    53.014  ? 7   B 1 c
ATOM 1640 H HA   . VAL Bxp B 7   ? 24.196 43.81  64.267 1    53.874  ? 7   B 1 c
ATOM 1641 H HB   . VAL Bxp B 7   ? 26.942 43.703 64.98  1    51.112  ? 7   B 1 c
ATOM 1642 H HG11 . VAL Bxp B 7   ? 25.341 45.978 64.627 1    49.151  ? 7   B 1 c
ATOM 1643 H HG12 . VAL Bxp B 7   ? 26.871 45.789 64.253 1    49.325  ? 7   B 1 c
ATOM 1644 H HG13 . VAL Bxp B 7   ? 26.448 46.024 65.762 1    49.128  ? 7   B 1 c
ATOM 1645 H HG21 . VAL Bxp B 7   ? 26.311 44.138 67.159 1    51.653  ? 7   B 1 c
ATOM 1646 H HG22 . VAL Bxp B 7   ? 25.47  42.887 66.666 1    51.669  ? 7   B 1 c
ATOM 1647 H HG23 . VAL Bxp B 7   ? 24.794 44.32  66.732 1    51.667  ? 7   B 1 c
ATOM 1648 N N    . LEU Bxp B 8   ? 24.468 44.257 61.848 1    62.668  ? 8   B 1 .
ATOM 1649 C CA   . LEU Bxp B 8   ? 24.749 44.739 60.498 1    65.73   ? 8   B 1 .
ATOM 1650 C C    . LEU Bxp B 8   ? 25.343 46.15  60.545 1    68.392  ? 8   B 1 .
ATOM 1651 O O    . LEU Bxp B 8   ? 24.671 47.072 61.022 1    63.364  ? 8   B 1 .
ATOM 1652 C CB   . LEU Bxp B 8   ? 23.487 44.707 59.639 1    63.061  ? 8   B 1 .
ATOM 1653 C CG   . LEU Bxp B 8   ? 23.055 43.318 59.16  1    64.865  ? 8   B 1 .
ATOM 1654 C CD1  . LEU Bxp B 8   ? 21.695 43.371 58.518 1    63.464  ? 8   B 1 .
ATOM 1655 C CD2  . LEU Bxp B 8   ? 24.067 42.717 58.199 1    67.318  ? 8   B 1 .
ATOM 1656 H H    . LEU Bxp B 8   ? 23.603 44.229 62.141 1    62.187  ? 8   B 1 c
ATOM 1657 H HA   . LEU Bxp B 8   ? 25.42  44.135 60.095 1    64.904  ? 8   B 1 c
ATOM 1658 H HB3  . LEU Bxp B 8   ? 23.636 45.276 58.849 1    64.106  ? 8   B 1 c
ATOM 1659 H HB2  . LEU Bxp B 8   ? 22.749 45.101 60.159 1    64.064  ? 8   B 1 c
ATOM 1660 H HG   . LEU Bxp B 8   ? 22.996 42.725 59.953 1    64.648  ? 8   B 1 c
ATOM 1661 H HD11 . LEU Bxp B 8   ? 21.035 43.644 59.178 1    63.81   ? 8   B 1 c
ATOM 1662 H HD12 . LEU Bxp B 8   ? 21.462 42.494 58.173 1    63.746  ? 8   B 1 c
ATOM 1663 H HD13 . LEU Bxp B 8   ? 21.705 44.013 57.789 1    63.653  ? 8   B 1 c
ATOM 1664 H HD21 . LEU Bxp B 8   ? 24.79  42.309 58.703 1    66.368  ? 8   B 1 c
ATOM 1665 H HD22 . LEU Bxp B 8   ? 24.426 43.414 57.625 1    66.49   ? 8   B 1 c
ATOM 1666 H HD23 . LEU Bxp B 8   ? 23.635 42.039 57.651 1    66.488  ? 8   B 1 c
ATOM 1667 N N    . LYS Bxp B 9   ? 26.583 46.296 60.028 1    63.874  ? 9   B 1 .
ATOM 1668 C CA   . LYS Bxp B 9   ? 27.269 47.582 59.955 1    60.67   ? 9   B 1 .
ATOM 1669 C C    . LYS Bxp B 9   ? 27.645 47.909 58.508 1    56.632  ? 9   B 1 .
ATOM 1670 O O    . LYS Bxp B 9   ? 28.097 47.026 57.774 1    48.678  ? 9   B 1 .
ATOM 1671 C CB   . LYS Bxp B 9   ? 28.524 47.582 60.831 1    60.824  ? 9   B 1 .
ATOM 1672 C CG   . LYS Bxp B 9   ? 28.276 47.414 62.318 1    61.126  ? 9   B 1 .
ATOM 1673 C CD   . LYS Bxp B 9   ? 29.555 47.392 63.158 1    63.028  ? 9   B 1 .
ATOM 1674 C CE   . LYS Bxp B 9   ? 29.362 47.207 64.645 1    60.354  ? 9   B 1 .
ATOM 1675 N NZ   . LYS Bxp B 9   ? 30.529 47.552 65.468 1    58.191  ? 9   B 1 .
ATOM 1676 H H    . LYS Bxp B 9   ? 27.017 45.557 59.712 1    64.136  ? 9   B 1 c
ATOM 1677 H HA   . LYS Bxp B 9   ? 26.655 48.284 60.287 1    60.538  ? 9   B 1 c
ATOM 1678 H HB3  . LYS Bxp B 9   ? 29.002 48.428 60.692 1    60.835  ? 9   B 1 c
ATOM 1679 H HB2  . LYS Bxp B 9   ? 29.113 46.857 60.533 1    60.854  ? 9   B 1 c
ATOM 1680 H HG3  . LYS Bxp B 9   ? 27.787 46.575 62.458 1    61.385  ? 9   B 1 c
ATOM 1681 H HG2  . LYS Bxp B 9   ? 27.703 48.151 62.625 1    61.462  ? 9   B 1 c
ATOM 1682 H HD3  . LYS Bxp B 9   ? 30.036 48.235 63.008 1    61.949  ? 9   B 1 c
ATOM 1683 H HD2  . LYS Bxp B 9   ? 30.129 46.669 62.825 1    61.965  ? 9   B 1 c
ATOM 1684 H HE3  . LYS Bxp B 9   ? 29.13  46.276 64.816 1    60.349  ? 9   B 1 c
ATOM 1685 H HE2  . LYS Bxp B 9   ? 28.609 47.754 64.933 1    60.413  ? 9   B 1 c
ATOM 1686 H HZ1  . LYS Bxp B 9   ? 30.82  48.383 65.254 1    58.868  ? 9   B 1 c
ATOM 1687 H HZ2  . LYS Bxp B 9   ? 31.195 46.956 65.32  1    58.853  ? 9   B 1 c
ATOM 1688 H HZ3  . LYS Bxp B 9   ? 30.302 47.533 66.345 1    58.853  ? 9   B 1 c
ATOM 1689 N N    . GLY Bxp B 10  ? 27.461 49.186 58.112 1    55.747  ? 10  B 1 .
ATOM 1690 C CA   . GLY Bxp B 10  ? 27.713 49.643 56.749 1    55.412  ? 10  B 1 .
ATOM 1691 C C    . GLY Bxp B 10  ? 27.927 51.159 56.658 1    54.589  ? 10  B 1 .
ATOM 1692 O O    . GLY Bxp B 10  ? 28.263 51.804 57.65  1    50.439  ? 10  B 1 .
ATOM 1693 H H    . GLY Bxp B 10  ? 27.165 49.796 58.725 1    55.942  ? 10  B 1 c
ATOM 1694 H HA3  . GLY Bxp B 10  ? 26.949 49.389 56.182 1    55.498  ? 10  B 1 c
ATOM 1695 H HA2  . GLY Bxp B 10  ? 28.512 49.182 56.4   1    55.313  ? 10  B 1 c
ATOM 1696 N N    . ASP Bxp B 11  ? 27.692 51.712 55.455 1    56.808  ? 11  B 1 .
ATOM 1697 C CA   . ASP Bxp B 11  ? 28.014 53.093 55.11  1    65.9    ? 11  B 1 .
ATOM 1698 C C    . ASP Bxp B 11  ? 27.205 54.111 55.918 1    68.114  ? 11  B 1 .
ATOM 1699 O O    . ASP Bxp B 11  ? 26.084 53.825 56.313 1    77.925  ? 11  B 1 .
ATOM 1700 C CB   . ASP Bxp B 11  ? 27.804 53.349 53.625 1    67.307  ? 11  B 1 .
ATOM 1701 C CG   . ASP Bxp B 11  ? 28.871 52.739 52.73  1    73.863  ? 11  B 1 .
ATOM 1702 O OD1  . ASP Bxp B 11  ? 28.886 51.487 52.623 1    83.84   ? 11  B 1 .
ATOM 1703 O OD2  . ASP Bxp B 11  ? 29.702 53.515 52.188 1    71.305  ? 11  B 1 .
ATOM 1704 H H    . ASP Bxp B 11  ? 27.306 51.189 54.812 1    58.286  ? 11  B 1 c
ATOM 1705 H HA   . ASP Bxp B 11  ? 28.969 53.237 55.3   1    64.696  ? 11  B 1 c
ATOM 1706 H HB3  . ASP Bxp B 11  ? 27.783 54.315 53.463 1    68.433  ? 11  B 1 c
ATOM 1707 H HB2  . ASP Bxp B 11  ? 26.936 52.978 53.366 1    68.36   ? 11  B 1 c
ATOM 1708 N N    . GLY Bxp B 12  ? 27.779 55.304 56.138 1    61.213  ? 12  B 1 .
ATOM 1709 C CA   . GLY Bxp B 12  ? 27.08  56.425 56.747 1    60.345  ? 12  B 1 .
ATOM 1710 C C    . GLY Bxp B 12  ? 26.382 56.035 58.054 1    68.977  ? 12  B 1 .
ATOM 1711 O O    . GLY Bxp B 12  ? 27.055 55.694 59.026 1    63.023  ? 12  B 1 .
ATOM 1712 H H    . GLY Bxp B 12  ? 28.652 55.421 55.893 1    62.628  ? 12  B 1 c
ATOM 1713 H HA3  . GLY Bxp B 12  ? 26.419 56.773 56.107 1    62.795  ? 12  B 1 c
ATOM 1714 H HA2  . GLY Bxp B 12  ? 27.73  57.145 56.928 1    62.459  ? 12  B 1 c
ATOM 1715 N N    . PRO Bxp B 13  ? 25.021 56.095 58.124 1    81.869  ? 13  B 1 .
ATOM 1716 C CA   . PRO Bxp B 13  ? 24.256 55.629 59.285 1    78.437  ? 13  B 1 .
ATOM 1717 C C    . PRO Bxp B 13  ? 23.918 54.133 59.278 1    68.175  ? 13  B 1 .
ATOM 1718 O O    . PRO Bxp B 13  ? 23.567 53.587 60.323 1    61.184  ? 13  B 1 .
ATOM 1719 C CB   . PRO Bxp B 13  ? 22.977 56.477 59.237 1    74.167  ? 13  B 1 .
ATOM 1720 C CG   . PRO Bxp B 13  ? 22.772 56.608 57.738 1    79.687  ? 13  B 1 .
ATOM 1721 C CD   . PRO Bxp B 13  ? 24.138 56.649 57.084 1    82.307  ? 13  B 1 .
ATOM 1722 H HA   . PRO Bxp B 13  ? 24.751 55.843 60.104 1    76.186  ? 13  B 1 c
ATOM 1723 H HB3  . PRO Bxp B 13  ? 23.113 57.349 59.655 1    76.315  ? 13  B 1 c
ATOM 1724 H HB2  . PRO Bxp B 13  ? 22.228 56.016 59.661 1    76.275  ? 13  B 1 c
ATOM 1725 H HG3  . PRO Bxp B 13  ? 22.277 57.426 57.532 1    78.985  ? 13  B 1 c
ATOM 1726 H HG2  . PRO Bxp B 13  ? 22.261 55.847 57.398 1    78.993  ? 13  B 1 c
ATOM 1727 H HD3  . PRO Bxp B 13  ? 24.163 56.098 56.277 1    81.441  ? 13  B 1 c
ATOM 1728 H HD2  . PRO Bxp B 13  ? 24.396 57.564 56.86  1    81.434  ? 13  B 1 c
ATOM 1729 N N    . VAL Bxp B 14  ? 24.031 53.487 58.103 1    56.671  ? 14  B 1 .
ATOM 1730 C CA   . VAL Bxp B 14  ? 23.58  52.119 57.874 1    48.851  ? 14  B 1 .
ATOM 1731 C C    . VAL Bxp B 14  ? 24.157 51.19  58.932 1    45.831  ? 14  B 1 .
ATOM 1732 O O    . VAL Bxp B 14  ? 25.181 50.558 58.706 1    42.007  ? 14  B 1 .
ATOM 1733 C CB   . VAL Bxp B 14  ? 23.966 51.577 56.484 1    48.043  ? 14  B 1 .
ATOM 1734 C CG1  . VAL Bxp B 14  ? 23.569 50.114 56.307 1    45.94   ? 14  B 1 .
ATOM 1735 C CG2  . VAL Bxp B 14  ? 23.425 52.435 55.344 1    50.686  ? 14  B 1 .
ATOM 1736 H H    . VAL Bxp B 14  ? 24.43  53.926 57.409 1    57.538  ? 14  B 1 c
ATOM 1737 H HA   . VAL Bxp B 14  ? 22.607 52.104 57.948 1    49.654  ? 14  B 1 c
ATOM 1738 H HB   . VAL Bxp B 14  ? 24.948 51.613 56.427 1    48.371  ? 14  B 1 c
ATOM 1739 H HG11 . VAL Bxp B 14  ? 22.741 49.941 56.786 1    46.62   ? 14  B 1 c
ATOM 1740 H HG12 . VAL Bxp B 14  ? 24.27  49.541 56.658 1    46.792  ? 14  B 1 c
ATOM 1741 H HG13 . VAL Bxp B 14  ? 23.441 49.924 55.363 1    46.631  ? 14  B 1 c
ATOM 1742 H HG21 . VAL Bxp B 14  ? 23.82  52.145 54.504 1    49.979  ? 14  B 1 c
ATOM 1743 H HG22 . VAL Bxp B 14  ? 23.646 53.367 55.499 1    50.151  ? 14  B 1 c
ATOM 1744 H HG23 . VAL Bxp B 14  ? 22.459 52.337 55.295 1    50.081  ? 14  B 1 c
ATOM 1745 N N    . GLN Bxp B 15  ? 23.464 51.105 60.067 1    49.904  ? 15  B 1 .
ATOM 1746 C CA   . GLN Bxp B 15  ? 23.7   50.078 61.068 1    54.526  ? 15  B 1 .
ATOM 1747 C C    . GLN Bxp B 15  ? 22.337 49.567 61.542 1    53.151  ? 15  B 1 .
ATOM 1748 O O    . GLN Bxp B 15  ? 21.294 50.126 61.2   1    50.111  ? 15  B 1 .
ATOM 1749 C CB   . GLN Bxp B 15  ? 24.602 50.62  62.187 1    56.917  ? 15  B 1 .
ATOM 1750 C CG   . GLN Bxp B 15  ? 23.947 51.63  63.127 1    51.947  ? 15  B 1 .
ATOM 1751 C CD   . GLN Bxp B 15  ? 23.233 50.992 64.302 0.42 52.254  ? 15  B 1 .
ATOM 1752 O OE1  . GLN Bxp B 15  ? 23.348 49.787 64.589 0.5  45.602  ? 15  B 1 .
ATOM 1753 N NE2  . GLN Bxp B 15  ? 22.501 51.834 65.016 0.72 54.03   ? 15  B 1 .
ATOM 1754 H H    . GLN Bxp B 15  ? 22.809 51.722 60.227 1    49.991  ? 15  B 1 c
ATOM 1755 H HA   . GLN Bxp B 15  ? 24.173 49.329 60.632 1    53.695  ? 15  B 1 c
ATOM 1756 H HB3  . GLN Bxp B 15  ? 25.382 51.043 61.772 1    55.186  ? 15  B 1 c
ATOM 1757 H HB2  . GLN Bxp B 15  ? 24.928 49.862 62.715 1    55.122  ? 15  B 1 c
ATOM 1758 H HG3  . GLN Bxp B 15  ? 23.3   52.166 62.622 1    53.142  ? 15  B 1 c
ATOM 1759 H HG2  . GLN Bxp B 15  ? 24.633 52.24  63.472 1    53.112  ? 15  B 1 c
ATOM 1760 H HE21 . GLN Bxp B 15  ? 21.743 51.557 65.385 0.72 53.475  ? 15  B 1 c
ATOM 1761 H HE22 . GLN Bxp B 15  ? 22.769 52.673 65.125 0.72 53.466  ? 15  B 1 c
ATOM 1762 N N    . GLY Bxp B 16  ? 22.341 48.503 62.349 1    53.88   ? 16  B 1 .
ATOM 1763 C CA   . GLY Bxp B 16  ? 21.081 47.92  62.785 1    57.254  ? 16  B 1 .
ATOM 1764 C C    . GLY Bxp B 16  ? 21.27  46.513 63.343 1    59.911  ? 16  B 1 .
ATOM 1765 O O    . GLY Bxp B 16  ? 22.402 46.029 63.401 1    61.646  ? 16  B 1 .
ATOM 1766 H H    . GLY Bxp B 16  ? 23.13  48.137 62.631 1    54.475  ? 16  B 1 c
ATOM 1767 H HA3  . GLY Bxp B 16  ? 20.461 47.887 62.022 1    56.911  ? 16  B 1 c
ATOM 1768 H HA2  . GLY Bxp B 16  ? 20.68  48.498 63.476 1    56.987  ? 16  B 1 c
ATOM 1769 N N    . ILE Bxp B 17  ? 20.145 45.864 63.709 1    53.425  ? 17  B 1 .
ATOM 1770 C CA   . ILE Bxp B 17  ? 20.177 44.721 64.613 1    54.443  ? 17  B 1 .
ATOM 1771 C C    . ILE Bxp B 17  ? 19.216 43.627 64.138 1    53.83   ? 17  B 1 .
ATOM 1772 O O    . ILE Bxp B 17  ? 18.062 43.922 63.842 1    57.142  ? 17  B 1 .
ATOM 1773 C CB   . ILE Bxp B 17  ? 19.885 45.194 66.052 1    54.224  ? 17  B 1 .
ATOM 1774 C CG1  . ILE Bxp B 17  ? 20.807 46.385 66.443 1    54.932  ? 17  B 1 .
ATOM 1775 C CG2  . ILE Bxp B 17  ? 19.993 44.035 67.052 1    52.407  ? 17  B 1 .
ATOM 1776 C CD1  . ILE Bxp B 17  ? 20.48  47.072 67.758 1    55.13   ? 17  B 1 .
ATOM 1777 H H    . ILE Bxp B 17  ? 19.339 46.145 63.382 1    55.146  ? 17  B 1 c
ATOM 1778 H HA   . ILE Bxp B 17  ? 21.081 44.354 64.6   1    54.092  ? 17  B 1 c
ATOM 1779 H HB   . ILE Bxp B 17  ? 18.962 45.518 66.073 1    54.049  ? 17  B 1 c
ATOM 1780 H HG12 . ILE Bxp B 17  ? 20.763 47.057 65.734 1    54.838  ? 17  B 1 c
ATOM 1781 H HG13 . ILE Bxp B 17  ? 21.729 46.061 66.484 1    54.822  ? 17  B 1 c
ATOM 1782 H HG21 . ILE Bxp B 17  ? 20.008 44.385 67.958 1    52.958  ? 17  B 1 c
ATOM 1783 H HG22 . ILE Bxp B 17  ? 20.812 43.538 66.885 1    52.939  ? 17  B 1 c
ATOM 1784 H HG23 . ILE Bxp B 17  ? 19.23  43.442 66.949 1    52.942  ? 17  B 1 c
ATOM 1785 H HD11 . ILE Bxp B 17  ? 19.512 47.157 67.852 1    55.052  ? 17  B 1 c
ATOM 1786 H HD12 . ILE Bxp B 17  ? 20.885 47.96  67.773 1    55.052  ? 17  B 1 c
ATOM 1787 H HD13 . ILE Bxp B 17  ? 20.831 46.544 68.499 1    54.992  ? 17  B 1 c
ATOM 1788 N N    . ILE Bxp B 18  ? 19.71  42.369 64.108 1    49.383  ? 18  B 1 .
ATOM 1789 C CA   . ILE Bxp B 18  ? 18.958 41.185 63.699 1    42.05   ? 18  B 1 .
ATOM 1790 C C    . ILE Bxp B 18  ? 19.102 40.098 64.758 1    36.077  ? 18  B 1 .
ATOM 1791 O O    . ILE Bxp B 18  ? 20.172 39.931 65.318 1    34.956  ? 18  B 1 .
ATOM 1792 C CB   . ILE Bxp B 18  ? 19.428 40.616 62.346 1    42.983  ? 18  B 1 .
ATOM 1793 C CG1  . ILE Bxp B 18  ? 19.366 41.608 61.244 1    45.339  ? 18  B 1 .
ATOM 1794 C CG2  . ILE Bxp B 18  ? 18.574 39.412 61.965 1    43.237  ? 18  B 1 .
ATOM 1795 C CD1  . ILE Bxp B 18  ? 17.935 41.828 60.798 1    48.582  ? 18  B 1 .
ATOM 1796 H H    . ILE Bxp B 18  ? 20.579 42.248 64.364 1    48.597  ? 18  B 1 c
ATOM 1797 H HA   . ILE Bxp B 18  ? 18.015 41.425 63.625 1    42.457  ? 18  B 1 c
ATOM 1798 H HB   . ILE Bxp B 18  ? 20.356 40.321 62.441 1    43.259  ? 18  B 1 c
ATOM 1799 H HG12 . ILE Bxp B 18  ? 19.894 41.285 60.487 1    45.615  ? 18  B 1 c
ATOM 1800 H HG13 . ILE Bxp B 18  ? 19.747 42.457 61.545 1    45.564  ? 18  B 1 c
ATOM 1801 H HG21 . ILE Bxp B 18  ? 18.715 39.193 61.028 1    43.194  ? 18  B 1 c
ATOM 1802 H HG22 . ILE Bxp B 18  ? 17.635 39.615 62.111 1    43.178  ? 18  B 1 c
ATOM 1803 H HG23 . ILE Bxp B 18  ? 18.824 38.65  62.512 1    42.99   ? 18  B 1 c
ATOM 1804 H HD11 . ILE Bxp B 18  ? 17.666 41.121 60.182 1    47.508  ? 18  B 1 c
ATOM 1805 H HD12 . ILE Bxp B 18  ? 17.88  42.688 60.34  1    47.546  ? 18  B 1 c
ATOM 1806 H HD13 . ILE Bxp B 18  ? 17.332 41.835 61.565 1    47.436  ? 18  B 1 c
ATOM 1807 N N    . ASN Bxp B 19  ? 18.038 39.308 64.948 1    33.132  ? 19  B 1 .
ATOM 1808 C CA   . ASN Bxp B 19  ? 18.034 38.172 65.856 1    31.157  ? 19  B 1 .
ATOM 1809 C C    . ASN Bxp B 19  ? 17.457 36.952 65.149 1    32.456  ? 19  B 1 .
ATOM 1810 O O    . ASN Bxp B 19  ? 16.411 37.029 64.508 1    28.647  ? 19  B 1 .
ATOM 1811 C CB   . ASN Bxp B 19  ? 17.202 38.436 67.102 1    30.619  ? 19  B 1 .
ATOM 1812 C CG   . ASN Bxp B 19  ? 17.605 39.713 67.79  1    31.314  ? 19  B 1 .
ATOM 1813 O OD1  . ASN Bxp B 19  ? 18.757 40.142 67.681 1    32.649  ? 19  B 1 .
ATOM 1814 N ND2  . ASN Bxp B 19  ? 16.692 40.316 68.53  1    32.768  ? 19  B 1 .
ATOM 1815 H H    . ASN Bxp B 19  ? 17.272 39.491 64.486 1    33.505  ? 19  B 1 c
ATOM 1816 H HA   . ASN Bxp B 19  ? 18.956 37.983 66.138 1    31.817  ? 19  B 1 c
ATOM 1817 H HB3  . ASN Bxp B 19  ? 17.309 37.689 67.723 1    30.94   ? 19  B 1 c
ATOM 1818 H HB2  . ASN Bxp B 19  ? 16.258 38.491 66.853 1    30.915  ? 19  B 1 c
ATOM 1819 H HD21 . ASN Bxp B 19  ? 16.483 41.164 68.371 1    32.314  ? 19  B 1 c
ATOM 1820 H HD22 . ASN Bxp B 19  ? 16.29  39.873 69.185 1    32.314  ? 19  B 1 c
ATOM 1821 N N    . PHE Bxp B 20  ? 18.151 35.817 65.302 1    38.162  ? 20  B 1 .
ATOM 1822 C CA   . PHE Bxp B 20  ? 17.758 34.546 64.701 1    43.35   ? 20  B 1 .
ATOM 1823 C C    . PHE Bxp B 20  ? 17.323 33.582 65.802 1    47.307  ? 20  B 1 .
ATOM 1824 O O    . PHE Bxp B 20  ? 18.002 33.493 66.826 1    51.517  ? 20  B 1 .
ATOM 1825 C CB   . PHE Bxp B 20  ? 18.924 33.92  63.926 1    42.249  ? 20  B 1 .
ATOM 1826 C CG   . PHE Bxp B 20  ? 19.326 34.689 62.678 1    39.802  ? 20  B 1 .
ATOM 1827 C CD1  . PHE Bxp B 20  ? 19.88  35.959 62.762 1    37.182  ? 20  B 1 .
ATOM 1828 C CD2  . PHE Bxp B 20  ? 19.157 34.136 61.421 1    39.324  ? 20  B 1 .
ATOM 1829 C CE1  . PHE Bxp B 20  ? 20.232 36.651 61.617 1    36.288  ? 20  B 1 .
ATOM 1830 C CE2  . PHE Bxp B 20  ? 19.527 34.838 60.284 1    38.696  ? 20  B 1 .
ATOM 1831 C CZ   . PHE Bxp B 20  ? 20.053 36.094 60.382 1    35.981  ? 20  B 1 .
ATOM 1832 H H    . PHE Bxp B 20  ? 18.91  35.834 65.811 1    37.705  ? 20  B 1 c
ATOM 1833 H HA   . PHE Bxp B 20  ? 16.999 34.698 64.079 1    42.667  ? 20  B 1 c
ATOM 1834 H HB3  . PHE Bxp B 20  ? 18.673 33.005 63.668 1    42.105  ? 20  B 1 c
ATOM 1835 H HB2  . PHE Bxp B 20  ? 19.7   33.861 64.525 1    41.922  ? 20  B 1 c
ATOM 1836 H HD1  . PHE Bxp B 20  ? 20.004 36.359 63.607 1    37.59   ? 20  B 1 c
ATOM 1837 H HD2  . PHE Bxp B 20  ? 18.784 33.273 61.338 1    39.419  ? 20  B 1 c
ATOM 1838 H HE1  . PHE Bxp B 20  ? 20.608 37.513 61.691 1    36.566  ? 20  B 1 c
ATOM 1839 H HE2  . PHE Bxp B 20  ? 19.398 34.45  59.434 1    38.177  ? 20  B 1 c
ATOM 1840 H HZ   . PHE Bxp B 20  ? 20.306 36.565 59.605 1    36.846  ? 20  B 1 c
ATOM 1841 N N    . GLU Bxp B 21  ? 16.217 32.853 65.575 1    47.815  ? 21  B 1 .
ATOM 1842 C CA   . GLU Bxp B 21  ? 15.755 31.841 66.513 1    49.049  ? 21  B 1 .
ATOM 1843 C C    . GLU Bxp B 21  ? 15.17  30.638 65.78  1    54.242  ? 21  B 1 .
ATOM 1844 O O    . GLU Bxp B 21  ? 14.765 30.751 64.619 1    62.482  ? 21  B 1 .
ATOM 1845 C CB   . GLU Bxp B 21  ? 14.712 32.417 67.466 1    49.552  ? 21  B 1 .
ATOM 1846 C CG   . GLU Bxp B 21  ? 15.32  33.294 68.553 1    50.331  ? 21  B 1 .
ATOM 1847 C CD   . GLU Bxp B 21  ? 14.328 34.214 69.232 1    51.227  ? 21  B 1 .
ATOM 1848 O OE1  . GLU Bxp B 21  ? 13.249 33.741 69.663 1    48.004  ? 21  B 1 .
ATOM 1849 O OE2  . GLU Bxp B 21  ? 14.656 35.424 69.298 1    55.017  ? 21  B 1 .
ATOM 1850 H H    . GLU Bxp B 21  ? 15.737 32.995 64.81  1    47.925  ? 21  B 1 c
ATOM 1851 H HA   . GLU Bxp B 21  ? 16.531 31.533 67.046 1    49.731  ? 21  B 1 c
ATOM 1852 H HB3  . GLU Bxp B 21  ? 14.224 31.679 67.889 1    49.738  ? 21  B 1 c
ATOM 1853 H HB2  . GLU Bxp B 21  ? 14.068 32.944 66.949 1    49.645  ? 21  B 1 c
ATOM 1854 H HG3  . GLU Bxp B 21  ? 16.031 33.842 68.163 1    50.37   ? 21  B 1 c
ATOM 1855 H HG2  . GLU Bxp B 21  ? 15.728 32.72  69.234 1    50.321  ? 21  B 1 c
ATOM 1856 N N    . GLN Bxp B 22  ? 15.087 29.52  66.52  1    58.957  ? 22  B 1 .
ATOM 1857 C CA   . GLN Bxp B 22  ? 14.716 28.212 65.995 1    66.137  ? 22  B 1 .
ATOM 1858 C C    . GLN Bxp B 22  ? 14.219 27.324 67.147 1    66.79   ? 22  B 1 .
ATOM 1859 O O    . GLN Bxp B 22  ? 14.747 27.379 68.253 1    67.616  ? 22  B 1 .
ATOM 1860 C CB   . GLN Bxp B 22  ? 15.969 27.672 65.294 1    70.227  ? 22  B 1 .
ATOM 1861 C CG   . GLN Bxp B 22  ? 15.725 26.49  64.36  1    76.436  ? 22  B 1 .
ATOM 1862 C CD   . GLN Bxp B 22  ? 16.996 25.824 63.873 1    74.938  ? 22  B 1 .
ATOM 1863 O OE1  . GLN Bxp B 22  ? 17.953 25.651 64.634 1    71.597  ? 22  B 1 .
ATOM 1864 N NE2  . GLN Bxp B 22  ? 17.01  25.424 62.607 1    72.525  ? 22  B 1 .
ATOM 1865 H H    . GLN Bxp B 22  ? 15.277 29.583 67.412 1    59.086  ? 22  B 1 c
ATOM 1866 H HA   . GLN Bxp B 22  ? 13.987 28.33  65.335 1    65.409  ? 22  B 1 c
ATOM 1867 H HB3  . GLN Bxp B 22  ? 16.616 27.405 65.979 1    70.615  ? 22  B 1 c
ATOM 1868 H HB2  . GLN Bxp B 22  ? 16.372 28.399 64.776 1    70.542  ? 22  B 1 c
ATOM 1869 H HG3  . GLN Bxp B 22  ? 15.217 26.797 63.58  1    74.609  ? 22  B 1 c
ATOM 1870 H HG2  . GLN Bxp B 22  ? 15.178 25.823 64.825 1    74.61   ? 22  B 1 c
ATOM 1871 H HE21 . GLN Bxp B 22  ? 17.286 24.605 62.406 1    73.258  ? 22  B 1 c
ATOM 1872 H HE22 . GLN Bxp B 22  ? 16.744 25.975 61.965 1    73.256  ? 22  B 1 c
ATOM 1873 N N    . LYS Bxp B 23  ? 13.202 26.49  66.893 1    65.541  ? 23  B 1 .
ATOM 1874 C CA   . LYS Bxp B 23  ? 12.658 25.597 67.906 1    63.428  ? 23  B 1 .
ATOM 1875 C C    . LYS Bxp B 23  ? 13.369 24.247 67.848 1    70.536  ? 23  B 1 .
ATOM 1876 O O    . LYS Bxp B 23  ? 13.766 23.732 68.886 1    72.102  ? 23  B 1 .
ATOM 1877 C CB   . LYS Bxp B 23  ? 11.156 25.392 67.687 1    64.704  ? 23  B 1 .
ATOM 1878 C CG   . LYS Bxp B 23  ? 10.414 24.552 68.726 1    69.558  ? 23  B 1 .
ATOM 1879 C CD   . LYS Bxp B 23  ? 9.031  24.079 68.259 1    72.921  ? 23  B 1 .
ATOM 1880 C CE   . LYS Bxp B 23  ? 8.387  22.945 69.046 1    74.13   ? 23  B 1 .
ATOM 1881 N NZ   . LYS Bxp B 23  ? 8.319  23.129 70.506 1    73.653  ? 23  B 1 .
ATOM 1882 H H    . LYS Bxp B 23  ? 12.835 26.477 66.056 1    65.433  ? 23  B 1 c
ATOM 1883 H HA   . LYS Bxp B 23  ? 12.802 26     68.799 1    65.379  ? 23  B 1 c
ATOM 1884 H HB3  . LYS Bxp B 23  ? 11.031 24.971 66.81  1    65.532  ? 23  B 1 c
ATOM 1885 H HB2  . LYS Bxp B 23  ? 10.73  26.275 67.65  1    65.496  ? 23  B 1 c
ATOM 1886 H HG3  . LYS Bxp B 23  ? 10.311 25.086 69.543 1    69.155  ? 23  B 1 c
ATOM 1887 H HG2  . LYS Bxp B 23  ? 10.961 23.767 68.946 1    69.163  ? 23  B 1 c
ATOM 1888 H HD3  . LYS Bxp B 23  ? 9.106  23.801 67.321 1    72.364  ? 23  B 1 c
ATOM 1889 H HD2  . LYS Bxp B 23  ? 8.426  24.852 68.278 1    72.403  ? 23  B 1 c
ATOM 1890 H HE3  . LYS Bxp B 23  ? 8.879  22.126 68.868 1    73.703  ? 23  B 1 c
ATOM 1891 H HE2  . LYS Bxp B 23  ? 7.481  22.816 68.713 1    73.734  ? 23  B 1 c
ATOM 1892 H HZ1  . LYS Bxp B 23  ? 8.139  23.996 70.697 1    73.795  ? 23  B 1 c
ATOM 1893 H HZ2  . LYS Bxp B 23  ? 9.111  22.899 70.881 1    73.798  ? 23  B 1 c
ATOM 1894 H HZ3  . LYS Bxp B 23  ? 7.664  22.606 70.85  1    73.798  ? 23  B 1 c
ATOM 1895 N N    . GLU Bxp B 24  ? 13.496 23.669 66.644 1    78.553  ? 24  B 1 .
ATOM 1896 C CA   . GLU Bxp B 24  ? 14.062 22.338 66.457 1    81.041  ? 24  B 1 .
ATOM 1897 C C    . GLU Bxp B 24  ? 15.308 22.427 65.57  1    79.43   ? 24  B 1 .
ATOM 1898 O O    . GLU Bxp B 24  ? 15.449 23.365 64.786 1    76.123  ? 24  B 1 .
ATOM 1899 C CB   . GLU Bxp B 24  ? 13.04  21.431 65.763 1    85.489  ? 24  B 1 .
ATOM 1900 C CG   . GLU Bxp B 24  ? 11.605 21.486 66.278 1    83.349  ? 24  B 1 .
ATOM 1901 C CD   . GLU Bxp B 24  ? 11.241 20.402 67.267 1    80.198  ? 24  B 1 .
ATOM 1902 O OE1  . GLU Bxp B 24  ? 11.987 19.406 67.338 1    93.587  ? 24  B 1 .
ATOM 1903 O OE2  . GLU Bxp B 24  ? 10.215 20.537 67.96  1    68.481  ? 24  B 1 .
ATOM 1904 H H    . GLU Bxp B 24  ? 13.212 24.126 65.906 1    76.827  ? 24  B 1 c
ATOM 1905 H HA   . GLU Bxp B 24  ? 14.311 21.96  67.338 1    80.915  ? 24  B 1 c
ATOM 1906 H HB3  . GLU Bxp B 24  ? 13.361 20.508 65.818 1    84.004  ? 24  B 1 c
ATOM 1907 H HB2  . GLU Bxp B 24  ? 13.012 21.673 64.814 1    83.947  ? 24  B 1 c
ATOM 1908 H HG3  . GLU Bxp B 24  ? 10.993 21.424 65.513 1    83.071  ? 24  B 1 c
ATOM 1909 H HG2  . GLU Bxp B 24  ? 11.45  22.356 66.703 1    82.999  ? 24  B 1 c
ATOM 1910 N N    . SER Bxp B 25  ? 16.185 21.408 65.624 1    82.63   ? 25  B 1 .
ATOM 1911 C CA   . SER Bxp B 25  ? 17.429 21.428 64.853 1    84.513  ? 25  B 1 .
ATOM 1912 C C    . SER Bxp B 25  ? 17.208 21.123 63.363 1    91.978  ? 25  B 1 .
ATOM 1913 O O    . SER Bxp B 25  ? 18.166 21.158 62.577 1    77.97   ? 25  B 1 .
ATOM 1914 C CB   . SER Bxp B 25  ? 18.462 20.507 65.448 1    74.823  ? 25  B 1 .
ATOM 1915 O OG   . SER Bxp B 25  ? 18.075 19.158 65.285 1    77.828  ? 25  B 1 .
ATOM 1916 H H    . SER Bxp B 25  ? 16.003 20.685 66.152 1    82.208  ? 25  B 1 c
ATOM 1917 H HA   . SER Bxp B 25  ? 17.792 22.349 64.911 1    83.463  ? 25  B 1 c
ATOM 1918 H HB3  . SER Bxp B 25  ? 18.564 20.704 66.398 1    77.644  ? 25  B 1 c
ATOM 1919 H HB2  . SER Bxp B 25  ? 19.321 20.655 65.009 1    77.644  ? 25  B 1 c
ATOM 1920 H HG   . SER Bxp B 25  ? 18.213 18.5   65.503 0    78.5    ? 25  B 1 c
ATOM 1921 N N    . ASN Bxp B 26  ? 15.947 20.86  62.985 1    100.233 ? 26  B 1 .
ATOM 1922 C CA   . ASN Bxp B 26  ? 15.536 20.688 61.596 1    89.639  ? 26  B 1 .
ATOM 1923 C C    . ASN Bxp B 26  ? 14.28  21.513 61.275 1    88.914  ? 26  B 1 .
ATOM 1924 O O    . ASN Bxp B 26  ? 13.56  21.215 60.317 1    77.052  ? 26  B 1 .
ATOM 1925 C CB   . ASN Bxp B 26  ? 15.314 19.209 61.302 1    81.219  ? 26  B 1 .
ATOM 1926 C CG   . ASN Bxp B 26  ? 14.467 18.537 62.359 1    79.15   ? 26  B 1 .
ATOM 1927 O OD1  . ASN Bxp B 26  ? 13.611 19.168 62.978 1    73.067  ? 26  B 1 .
ATOM 1928 N ND2  . ASN Bxp B 26  ? 14.694 17.262 62.612 1    83.648  ? 26  B 1 .
ATOM 1929 H H    . ASN Bxp B 26  ? 15.308 20.771 63.631 1    95.239  ? 26  B 1 c
ATOM 1930 H HA   . ASN Bxp B 26  ? 16.267 20.999 61.015 1    89.752  ? 26  B 1 c
ATOM 1931 H HB3  . ASN Bxp B 26  ? 16.181 18.759 61.255 1    82.571  ? 26  B 1 c
ATOM 1932 H HB2  . ASN Bxp B 26  ? 14.878 19.114 60.432 1    82.567  ? 26  B 1 c
ATOM 1933 H HD21 . ASN Bxp B 26  ? 15.015 17.018 63.402 1    82.238  ? 26  B 1 c
ATOM 1934 H HD22 . ASN Bxp B 26  ? 14.53  16.652 61.989 1    82.238  ? 26  B 1 c
ATOM 1935 N N    . GLY Bxp B 27  ? 14.041 22.581 62.054 1    89.882  ? 27  B 1 .
ATOM 1936 C CA   . GLY Bxp B 27  ? 12.814 23.353 61.956 1    80.665  ? 27  B 1 .
ATOM 1937 C C    . GLY Bxp B 27  ? 13.006 24.676 61.213 1    77.373  ? 27  B 1 .
ATOM 1938 O O    . GLY Bxp B 27  ? 14.07  24.986 60.678 1    82.104  ? 27  B 1 .
ATOM 1939 H H    . GLY Bxp B 27  ? 14.673 22.842 62.66  1    87.643  ? 27  B 1 c
ATOM 1940 H HA3  . GLY Bxp B 27  ? 12.487 23.537 62.868 1    81.878  ? 27  B 1 c
ATOM 1941 H HA2  . GLY Bxp B 27  ? 12.129 22.815 61.495 1    81.941  ? 27  B 1 c
ATOM 1942 N N    . PRO Bxp B 28  ? 11.956 25.517 61.177 1    70.884  ? 28  B 1 .
ATOM 1943 C CA   . PRO Bxp B 28  ? 12.036 26.818 60.521 1    69.894  ? 28  B 1 .
ATOM 1944 C C    . PRO Bxp B 28  ? 12.843 27.83  61.328 1    65.406  ? 28  B 1 .
ATOM 1945 O O    . PRO Bxp B 28  ? 13.019 27.638 62.53  1    73.386  ? 28  B 1 .
ATOM 1946 C CB   . PRO Bxp B 28  ? 10.568 27.234 60.416 1    78.063  ? 28  B 1 .
ATOM 1947 C CG   . PRO Bxp B 28  ? 9.898  26.491 61.573 1    74.924  ? 28  B 1 .
ATOM 1948 C CD   . PRO Bxp B 28  ? 10.649 25.229 61.79  1    70.923  ? 28  B 1 .
ATOM 1949 H HA   . PRO Bxp B 28  ? 12.424 26.718 59.627 1    70.661  ? 28  B 1 c
ATOM 1950 H HB3  . PRO Bxp B 28  ? 10.188 26.962 59.558 1    75.432  ? 28  B 1 c
ATOM 1951 H HB2  . PRO Bxp B 28  ? 10.469 28.201 60.517 1    75.352  ? 28  B 1 c
ATOM 1952 H HG3  . PRO Bxp B 28  ? 8.965  26.294 61.357 1    74.653  ? 28  B 1 c
ATOM 1953 H HG2  . PRO Bxp B 28  ? 9.917  27.037 62.385 1    74.653  ? 28  B 1 c
ATOM 1954 H HD3  . PRO Bxp B 28  ? 10.746 25.033 62.742 1    71.92   ? 28  B 1 c
ATOM 1955 H HD2  . PRO Bxp B 28  ? 10.216 24.474 61.346 1    71.863  ? 28  B 1 c
ATOM 1956 N N    . VAL Bxp B 29  ? 13.289 28.915 60.676 1    58.736  ? 29  B 1 .
ATOM 1957 C CA   . VAL Bxp B 29  ? 14.077 29.947 61.338 1    57.184  ? 29  B 1 .
ATOM 1958 C C    . VAL Bxp B 29  ? 13.348 31.291 61.302 1    54.194  ? 29  B 1 .
ATOM 1959 O O    . VAL Bxp B 29  ? 13.218 31.899 60.245 1    49.957  ? 29  B 1 .
ATOM 1960 C CB   . VAL Bxp B 29  ? 15.472 30.069 60.697 1    57.313  ? 29  B 1 .
ATOM 1961 C CG1  . VAL Bxp B 29  ? 16.289 31.179 61.342 1    57.828  ? 29  B 1 .
ATOM 1962 C CG2  . VAL Bxp B 29  ? 16.227 28.747 60.746 1    57.957  ? 29  B 1 .
ATOM 1963 H H    . VAL Bxp B 29  ? 13.095 29.013 59.788 1    60.039  ? 29  B 1 c
ATOM 1964 H HA   . VAL Bxp B 29  ? 14.196 29.689 62.271 1    57.099  ? 29  B 1 c
ATOM 1965 H HB   . VAL Bxp B 29  ? 15.336 30.305 59.75  1    57.456  ? 29  B 1 c
ATOM 1966 H HG11 . VAL Bxp B 29  ? 16.083 31.225 62.291 1    57.677  ? 29  B 1 c
ATOM 1967 H HG12 . VAL Bxp B 29  ? 16.072 32.029 60.923 1    57.66   ? 29  B 1 c
ATOM 1968 H HG13 . VAL Bxp B 29  ? 17.237 30.996 61.227 1    57.675  ? 29  B 1 c
ATOM 1969 H HG21 . VAL Bxp B 29  ? 17.085 28.844 60.3   1    57.747  ? 29  B 1 c
ATOM 1970 H HG22 . VAL Bxp B 29  ? 15.707 28.058 60.3   1    57.753  ? 29  B 1 c
ATOM 1971 H HG23 . VAL Bxp B 29  ? 16.372 28.492 61.673 1    57.76   ? 29  B 1 c
ATOM 1972 N N    . LYS Bxp B 30  ? 12.947 31.786 62.475 1    56.691  ? 30  B 1 .
ATOM 1973 C CA   . LYS Bxp B 30  ? 12.356 33.109 62.6   1    59.515  ? 30  B 1 .
ATOM 1974 C C    . LYS Bxp B 30  ? 13.453 34.167 62.649 1    60.796  ? 30  B 1 .
ATOM 1975 O O    . LYS Bxp B 30  ? 14.291 34.124 63.556 1    66.497  ? 30  B 1 .
ATOM 1976 C CB   . LYS Bxp B 30  ? 11.56  33.191 63.906 1    64.329  ? 30  B 1 .
ATOM 1977 C CG   . LYS Bxp B 30  ? 10.295 32.342 63.959 1    76.975  ? 30  B 1 .
ATOM 1978 C CD   . LYS Bxp B 30  ? 9.125  32.926 63.162 1    88.748  ? 30  B 1 .
ATOM 1979 C CE   . LYS Bxp B 30  ? 7.724  32.686 63.651 1    90.112  ? 30  B 1 .
ATOM 1980 N NZ   . LYS Bxp B 30  ? 7.442  31.274 63.919 1    96.829  ? 30  B 1 .
ATOM 1981 H H    . LYS Bxp B 30  ? 13.044 31.278 63.229 1    56.825  ? 30  B 1 c
ATOM 1982 H HA   . LYS Bxp B 30  ? 11.762 33.275 61.825 1    59.902  ? 30  B 1 c
ATOM 1983 H HB3  . LYS Bxp B 30  ? 11.31  34.127 64.061 1    65.949  ? 30  B 1 c
ATOM 1984 H HB2  . LYS Bxp B 30  ? 12.144 32.917 64.645 1    65.823  ? 30  B 1 c
ATOM 1985 H HG3  . LYS Bxp B 30  ? 10.024 32.243 64.897 1    76.275  ? 30  B 1 c
ATOM 1986 H HG2  . LYS Bxp B 30  ? 10.504 31.448 63.611 1    76.183  ? 30  B 1 c
ATOM 1987 H HD3  . LYS Bxp B 30  ? 9.192  32.578 62.248 1    85.788  ? 30  B 1 c
ATOM 1988 H HD2  . LYS Bxp B 30  ? 9.262  33.896 63.097 1    85.842  ? 30  B 1 c
ATOM 1989 H HE3  . LYS Bxp B 30  ? 7.093  33.01  62.983 1    91.343  ? 30  B 1 c
ATOM 1990 H HE2  . LYS Bxp B 30  ? 7.58   33.195 64.469 1    91.343  ? 30  B 1 c
ATOM 1991 H HZ1  . LYS Bxp B 30  ? 7.493  31.117 64.81  1    94.654  ? 30  B 1 c
ATOM 1992 H HZ2  . LYS Bxp B 30  ? 8.04   30.745 63.491 1    94.469  ? 30  B 1 c
ATOM 1993 H HZ3  . LYS Bxp B 30  ? 6.607  31.07  63.63  1    94.654  ? 30  B 1 c
ATOM 1994 N N    . VAL Bxp B 31  ? 13.429 35.122 61.7   1    57.972  ? 31  B 1 .
ATOM 1995 C CA   . VAL Bxp B 31  ? 14.399 36.219 61.686 1    56.593  ? 31  B 1 .
ATOM 1996 C C    . VAL Bxp B 31  ? 13.665 37.54  61.912 1    50.456  ? 31  B 1 .
ATOM 1997 O O    . VAL Bxp B 31  ? 12.7   37.825 61.211 1    49.735  ? 31  B 1 .
ATOM 1998 C CB   . VAL Bxp B 31  ? 15.225 36.289 60.383 1    55.878  ? 31  B 1 .
ATOM 1999 C CG1  . VAL Bxp B 31  ? 16.399 37.259 60.494 1    51.113  ? 31  B 1 .
ATOM 2000 C CG2  . VAL Bxp B 31  ? 15.717 34.915 59.95  1    58.156  ? 31  B 1 .
ATOM 2001 H H    . VAL Bxp B 31  ? 12.792 35.089 61.045 1    58.341  ? 31  B 1 c
ATOM 2002 H HA   . VAL Bxp B 31  ? 15.019 36.085 62.428 1    55.294  ? 31  B 1 c
ATOM 2003 H HB   . VAL Bxp B 31  ? 14.625 36.627 59.678 1    55.471  ? 31  B 1 c
ATOM 2004 H HG11 . VAL Bxp B 31  ? 16.898 37.073 61.306 1    52.504  ? 31  B 1 c
ATOM 2005 H HG12 . VAL Bxp B 31  ? 16.065 38.171 60.521 1    52.482  ? 31  B 1 c
ATOM 2006 H HG13 . VAL Bxp B 31  ? 16.983 37.152 59.724 1    52.54   ? 31  B 1 c
ATOM 2007 H HG21 . VAL Bxp B 31  ? 16.366 35.012 59.233 1    57.399  ? 31  B 1 c
ATOM 2008 H HG22 . VAL Bxp B 31  ? 14.966 34.385 59.635 1    57.46   ? 31  B 1 c
ATOM 2009 H HG23 . VAL Bxp B 31  ? 16.134 34.466 60.705 1    57.457  ? 31  B 1 c
ATOM 2010 N N    . TRP Bxp B 32  ? 14.123 38.345 62.881 1    45.712  ? 32  B 1 .
ATOM 2011 C CA   . TRP Bxp B 32  ? 13.437 39.59  63.189 1    46.668  ? 32  B 1 .
ATOM 2012 C C    . TRP Bxp B 32  ? 14.384 40.652 63.755 1    47.85   ? 32  B 1 .
ATOM 2013 O O    . TRP Bxp B 32  ? 15.557 40.379 63.989 1    53.047  ? 32  B 1 .
ATOM 2014 C CB   . TRP Bxp B 32  ? 12.285 39.301 64.154 1    46.54   ? 32  B 1 .
ATOM 2015 C CG   . TRP Bxp B 32  ? 12.704 38.71  65.471 1    45.12   ? 32  B 1 .
ATOM 2016 C CD1  . TRP Bxp B 32  ? 12.969 37.402 65.731 1    44.13   ? 32  B 1 .
ATOM 2017 C CD2  . TRP Bxp B 32  ? 12.884 39.418 66.713 1    47.229  ? 32  B 1 .
ATOM 2018 N NE1  . TRP Bxp B 32  ? 13.296 37.241 67.049 1    46.196  ? 32  B 1 .
ATOM 2019 C CE2  . TRP Bxp B 32  ? 13.257 38.458 67.677 1    48.172  ? 32  B 1 .
ATOM 2020 C CE3  . TRP Bxp B 32  ? 12.774 40.759 67.099 1    51.282  ? 32  B 1 .
ATOM 2021 C CZ2  . TRP Bxp B 32  ? 13.519 38.804 69.002 1    52.235  ? 32  B 1 .
ATOM 2022 C CZ3  . TRP Bxp B 32  ? 13.043 41.1   68.407 1    53.356  ? 32  B 1 .
ATOM 2023 C CH2  . TRP Bxp B 32  ? 13.406 40.133 69.346 1    53.463  ? 32  B 1 .
ATOM 2024 H H    . TRP Bxp B 32  ? 14.871 38.117 63.354 1    47.149  ? 32  B 1 c
ATOM 2025 H HA   . TRP Bxp B 32  ? 13.048 39.945 62.345 1    46.757  ? 32  B 1 c
ATOM 2026 H HB3  . TRP Bxp B 32  ? 11.661 38.683 63.716 1    46.398  ? 32  B 1 c
ATOM 2027 H HB2  . TRP Bxp B 32  ? 11.802 40.138 64.323 1    46.35   ? 32  B 1 c
ATOM 2028 H HD1  . TRP Bxp B 32  ? 12.92  36.698 65.104 1    44.892  ? 32  B 1 c
ATOM 2029 H HE1  . TRP Bxp B 32  ? 13.505 36.483 67.427 1    46.185  ? 32  B 1 c
ATOM 2030 H HE3  . TRP Bxp B 32  ? 12.532 41.418 66.471 1    50.777  ? 32  B 1 c
ATOM 2031 H HZ2  . TRP Bxp B 32  ? 13.769 38.153 69.636 1    51.509  ? 32  B 1 c
ATOM 2032 H HZ3  . TRP Bxp B 32  ? 12.966 42.001 68.677 1    52.798  ? 32  B 1 c
ATOM 2033 H HH2  . TRP Bxp B 32  ? 13.575 40.393 70.234 1    53.048  ? 32  B 1 c
ATOM 2034 N N    . GLY Bxp B 33  ? 13.851 41.868 63.968 1    42.035  ? 33  B 1 .
ATOM 2035 C CA   . GLY Bxp B 33  ? 14.627 43.04  64.336 1    38.787  ? 33  B 1 .
ATOM 2036 C C    . GLY Bxp B 33  ? 14.458 44.133 63.278 1    41.03   ? 33  B 1 .
ATOM 2037 O O    . GLY Bxp B 33  ? 13.682 43.962 62.332 1    38.292  ? 33  B 1 .
ATOM 2038 H H    . GLY Bxp B 33  ? 12.948 41.969 63.868 1    42.647  ? 33  B 1 c
ATOM 2039 H HA3  . GLY Bxp B 33  ? 15.579 42.797 64.415 1    40.142  ? 33  B 1 c
ATOM 2040 H HA2  . GLY Bxp B 33  ? 14.321 43.373 65.212 1    40.054  ? 33  B 1 c
ATOM 2041 N N    . SER Bxp B 34  ? 15.222 45.23  63.411 1    46.455  ? 34  B 1 .
ATOM 2042 C CA   . SER Bxp B 34  ? 15.13  46.335 62.464 1    51.209  ? 34  B 1 .
ATOM 2043 C C    . SER Bxp B 34  ? 16.511 46.912 62.13  1    57.138  ? 34  B 1 .
ATOM 2044 O O    . SER Bxp B 34  ? 17.341 47.107 63.015 1    59.566  ? 34  B 1 .
ATOM 2045 C CB   . SER Bxp B 34  ? 14.163 47.416 62.957 1    45.431  ? 34  B 1 .
ATOM 2046 O OG   . SER Bxp B 34  ? 14.628 48.116 64.102 1    38.687  ? 34  B 1 .
ATOM 2047 H H    . SER Bxp B 34  ? 15.812 45.29  64.107 1    46.042  ? 34  B 1 c
ATOM 2048 H HA   . SER Bxp B 34  ? 14.758 45.969 61.624 1    50.155  ? 34  B 1 c
ATOM 2049 H HB3  . SER Bxp B 34  ? 13.308 46.997 63.17  1    44.922  ? 34  B 1 c
ATOM 2050 H HB2  . SER Bxp B 34  ? 14.007 48.054 62.236 1    44.911  ? 34  B 1 c
ATOM 2051 H HG   . SER Bxp B 34  ? 14.288 48.476 64.533 0    54.74   ? 34  B 1 c
ATOM 2052 N N    . ALA Bxp B 35  ? 16.746 47.162 60.835 1    55.543  ? 35  B 1 .
ATOM 2053 C CA   . ALA Bxp B 35  ? 17.849 47.992 60.377 1    52.224  ? 35  B 1 .
ATOM 2054 C C    . ALA Bxp B 35  ? 17.462 49.467 60.474 1    57.647  ? 35  B 1 .
ATOM 2055 O O    . ALA Bxp B 35  ? 16.299 49.777 60.722 1    62.433  ? 35  B 1 .
ATOM 2056 C CB   . ALA Bxp B 35  ? 18.169 47.615 58.958 1    48.504  ? 35  B 1 .
ATOM 2057 H H    . ALA Bxp B 35  ? 16.19  46.795 60.208 1    54.98   ? 35  B 1 c
ATOM 2058 H HA   . ALA Bxp B 35  ? 18.64  47.827 60.955 1    53.166  ? 35  B 1 c
ATOM 2059 H HB3  . ALA Bxp B 35  ? 18.919 48.146 58.64  1    49.594  ? 35  B 1 c
ATOM 2060 H HB2  . ALA Bxp B 35  ? 17.396 47.782 58.393 1    49.62   ? 35  B 1 c
ATOM 2061 H HB1  . ALA Bxp B 35  ? 18.401 46.673 58.914 1    49.594  ? 35  B 1 c
ATOM 2062 N N    . LYS Bxp B 36  ? 18.42  50.372 60.227 1    64.293  ? 36  B 1 .
ATOM 2063 C CA   . LYS Bxp B 36  ? 18.13  51.803 60.192 1    75.611  ? 36  B 1 .
ATOM 2064 C C    . LYS Bxp B 36  ? 19.119 52.55  59.298 1    72.66   ? 36  B 1 .
ATOM 2065 O O    . LYS Bxp B 36  ? 20.27  52.134 59.14  1    73.391  ? 36  B 1 .
ATOM 2066 C CB   . LYS Bxp B 36  ? 18.13  52.473 61.576 1    84.053  ? 36  B 1 .
ATOM 2067 C CG   . LYS Bxp B 36  ? 16.892 52.234 62.436 1    91.986  ? 36  B 1 .
ATOM 2068 C CD   . LYS Bxp B 36  ? 16.587 53.34  63.455 1    93.644  ? 36  B 1 .
ATOM 2069 C CE   . LYS Bxp B 36  ? 15.148 53.398 63.925 1    87.328  ? 36  B 1 .
ATOM 2070 N NZ   . LYS Bxp B 36  ? 14.653 52.111 64.433 1    86.058  ? 36  B 1 .
ATOM 2071 H H    . LYS Bxp B 36  ? 19.277 50.09  60.079 1    64.916  ? 36  B 1 c
ATOM 2072 H HA   . LYS Bxp B 36  ? 17.225 51.918 59.804 1    74.023  ? 36  B 1 c
ATOM 2073 H HB3  . LYS Bxp B 36  ? 18.235 53.441 61.452 1    83.744  ? 36  B 1 c
ATOM 2074 H HB2  . LYS Bxp B 36  ? 18.914 52.155 62.073 1    83.771  ? 36  B 1 c
ATOM 2075 H HG3  . LYS Bxp B 36  ? 17.009 51.385 62.916 1    90.279  ? 36  B 1 c
ATOM 2076 H HG2  . LYS Bxp B 36  ? 16.119 52.132 61.842 1    89.492  ? 36  B 1 c
ATOM 2077 H HD3  . LYS Bxp B 36  ? 16.822 54.206 63.057 1    91.721  ? 36  B 1 c
ATOM 2078 H HD2  . LYS Bxp B 36  ? 17.167 53.211 64.237 1    91.77   ? 36  B 1 c
ATOM 2079 H HE3  . LYS Bxp B 36  ? 14.578 53.686 63.192 1    87.714  ? 36  B 1 c
ATOM 2080 H HE2  . LYS Bxp B 36  ? 15.073 54.061 64.635 1    88.28   ? 36  B 1 c
ATOM 2081 H HZ1  . LYS Bxp B 36  ? 15.236 51.78  65.042 1    86.441  ? 36  B 1 c
ATOM 2082 H HZ2  . LYS Bxp B 36  ? 14.567 51.518 63.754 1    86.265  ? 36  B 1 c
ATOM 2083 H HZ3  . LYS Bxp B 36  ? 13.847 52.228 64.828 1    86.411  ? 36  B 1 c
ATOM 2084 N N    . GLY Bxp B 37  ? 18.647 53.679 58.748 1    70.579  ? 37  B 1 .
ATOM 2085 C CA   . GLY Bxp B 37  ? 19.47  54.569 57.947 1    71.337  ? 37  B 1 .
ATOM 2086 C C    . GLY Bxp B 37  ? 19.655 54.064 56.515 1    71.223  ? 37  B 1 .
ATOM 2087 O O    . GLY Bxp B 37  ? 20.715 54.29  55.926 1    80.876  ? 37  B 1 .
ATOM 2088 H H    . GLY Bxp B 37  ? 17.771 53.903 58.882 1    71.293  ? 37  B 1 c
ATOM 2089 H HA3  . GLY Bxp B 37  ? 20.353 54.664 58.377 1    71.15   ? 37  B 1 c
ATOM 2090 H HA2  . GLY Bxp B 37  ? 19.049 55.461 57.926 1    71.134  ? 37  B 1 c
ATOM 2091 N N    . LEU Bxp B 38  ? 18.622 53.399 55.966 1    62.247  ? 38  B 1 .
ATOM 2092 C CA   . LEU Bxp B 38  ? 18.614 52.92  54.589 1    57.51   ? 38  B 1 .
ATOM 2093 C C    . LEU Bxp B 38  ? 18.116 54.018 53.657 1    68.355  ? 38  B 1 .
ATOM 2094 O O    . LEU Bxp B 38  ? 17.7   55.089 54.116 1    70.676  ? 38  B 1 .
ATOM 2095 C CB   . LEU Bxp B 38  ? 17.727 51.688 54.472 1    53.66   ? 38  B 1 .
ATOM 2096 C CG   . LEU Bxp B 38  ? 18.189 50.468 55.272 1    57.433  ? 38  B 1 .
ATOM 2097 C CD1  . LEU Bxp B 38  ? 17.071 49.466 55.463 1    59.956  ? 38  B 1 .
ATOM 2098 C CD2  . LEU Bxp B 38  ? 19.36  49.793 54.584 1    58.2    ? 38  B 1 .
ATOM 2099 H H    . LEU Bxp B 38  ? 17.881 53.244 56.478 1    63.173  ? 38  B 1 c
ATOM 2100 H HA   . LEU Bxp B 38  ? 19.541 52.68  54.333 1    59.672  ? 38  B 1 c
ATOM 2101 H HB3  . LEU Bxp B 38  ? 17.673 51.434 53.522 1    55.66   ? 38  B 1 c
ATOM 2102 H HB2  . LEU Bxp B 38  ? 16.821 51.932 54.771 1    55.446  ? 38  B 1 c
ATOM 2103 H HG   . LEU Bxp B 38  ? 18.488 50.775 56.167 1    57.343  ? 38  B 1 c
ATOM 2104 H HD11 . LEU Bxp B 38  ? 16.342 49.881 55.954 1    59.195  ? 38  B 1 c
ATOM 2105 H HD12 . LEU Bxp B 38  ? 17.402 48.7   55.963 1    59.189  ? 38  B 1 c
ATOM 2106 H HD13 . LEU Bxp B 38  ? 16.748 49.169 54.595 1    59.195  ? 38  B 1 c
ATOM 2107 H HD21 . LEU Bxp B 38  ? 20.116 50.403 54.554 1    57.982  ? 38  B 1 c
ATOM 2108 H HD22 . LEU Bxp B 38  ? 19.107 49.547 53.678 1    57.961  ? 38  B 1 c
ATOM 2109 H HD23 . LEU Bxp B 38  ? 19.61  48.994 55.078 1    57.979  ? 38  B 1 c
ATOM 2110 N N    . THR Bxp B 39  ? 18.175 53.732 52.344 1    75.826  ? 39  B 1 .
ATOM 2111 C CA   . THR Bxp B 39  ? 17.505 54.545 51.335 1    81.229  ? 39  B 1 .
ATOM 2112 C C    . THR Bxp B 39  ? 16.18  53.867 50.996 1    91.487  ? 39  B 1 .
ATOM 2113 O O    . THR Bxp B 39  ? 16.194 52.711 50.569 1    96.201  ? 39  B 1 .
ATOM 2114 C CB   . THR Bxp B 39  ? 18.367 54.719 50.083 1    75.918  ? 39  B 1 .
ATOM 2115 O OG1  . THR Bxp B 39  ? 18.248 53.545 49.28  1    64.728  ? 39  B 1 .
ATOM 2116 C CG2  . THR Bxp B 39  ? 19.822 55.013 50.417 1    75.941  ? 39  B 1 .
ATOM 2117 H H    . THR Bxp B 39  ? 18.654 53.003 52.07  1    74.691  ? 39  B 1 c
ATOM 2118 H HA   . THR Bxp B 39  ? 17.323 55.431 51.715 1    80.814  ? 39  B 1 c
ATOM 2119 H HB   . THR Bxp B 39  ? 18.018 55.487 49.571 1    74.514  ? 39  B 1 c
ATOM 2120 H HG1  . THR Bxp B 39  ? 18.637 52.924 49.811 0    76.92   ? 39  B 1 c
ATOM 2121 H HG21 . THR Bxp B 39  ? 20.254 55.426 49.651 1    75.941  ? 39  B 1 c
ATOM 2122 H HG22 . THR Bxp B 39  ? 20.278 54.183 50.637 1    75.94   ? 39  B 1 c
ATOM 2123 H HG23 . THR Bxp B 39  ? 19.865 55.617 51.177 1    75.963  ? 39  B 1 c
ATOM 2124 N N    . GLU Bxp B 40  ? 15.063 54.598 51.183 1    85.24   ? 40  B 1 .
ATOM 2125 C CA   . GLU Bxp B 40  ? 13.712 54.047 51.124 1    75.485  ? 40  B 1 .
ATOM 2126 C C    . GLU Bxp B 40  ? 13.527 53.203 49.864 1    70.398  ? 40  B 1 .
ATOM 2127 O O    . GLU Bxp B 40  ? 13.768 53.674 48.754 1    75.615  ? 40  B 1 .
ATOM 2128 C CB   . GLU Bxp B 40  ? 12.721 55.207 51.135 1    74.828  ? 40  B 1 .
ATOM 2129 C CG   . GLU Bxp B 40  ? 11.252 54.803 51.06  1    72.707  ? 40  B 1 .
ATOM 2130 C CD   . GLU Bxp B 40  ? 10.339 56.023 51.166 1    74.258  ? 40  B 1 .
ATOM 2131 O OE1  . GLU Bxp B 40  ? 10.471 56.978 50.354 1    64.714  ? 40  B 1 .
ATOM 2132 O OE2  . GLU Bxp B 40  ? 9.472  56.024 52.071 1    80.247  ? 40  B 1 .
ATOM 2133 H H    . GLU Bxp B 40  ? 15.154 55.491 51.355 1    84.14   ? 40  B 1 c
ATOM 2134 H HA   . GLU Bxp B 40  ? 13.567 53.48  51.923 1    76.053  ? 40  B 1 c
ATOM 2135 H HB3  . GLU Bxp B 40  ? 12.92  55.794 50.377 1    74.498  ? 40  B 1 c
ATOM 2136 H HB2  . GLU Bxp B 40  ? 12.857 55.725 51.956 1    74.545  ? 40  B 1 c
ATOM 2137 H HG3  . GLU Bxp B 40  ? 11.045 54.183 51.79  1    73.503  ? 40  B 1 c
ATOM 2138 H HG2  . GLU Bxp B 40  ? 11.078 54.348 50.208 1    73.512  ? 40  B 1 c
ATOM 2139 N N    . GLY Bxp B 41  ? 13.1   51.95  50.044 1    67.932  ? 41  B 1 .
ATOM 2140 C CA   . GLY Bxp B 41  ? 12.87  51.053 48.92  1    68.04   ? 41  B 1 .
ATOM 2141 C C    . GLY Bxp B 41  ? 13.122 49.586 49.264 1    67.095  ? 41  B 1 .
ATOM 2142 O O    . GLY Bxp B 41  ? 13.117 49.188 50.428 1    62.975  ? 41  B 1 .
ATOM 2143 H H    . GLY Bxp B 41  ? 12.947 51.642 50.891 1    68.636  ? 41  B 1 c
ATOM 2144 H HA3  . GLY Bxp B 41  ? 13.46  51.315 48.175 1    67.88   ? 41  B 1 c
ATOM 2145 H HA2  . GLY Bxp B 41  ? 11.938 51.159 48.615 1    67.818  ? 41  B 1 c
ATOM 2146 N N    . LEU Bxp B 42  ? 13.341 48.787 48.216 1    68.548  ? 42  B 1 .
ATOM 2147 C CA   . LEU Bxp B 42  ? 13.528 47.351 48.351 1    79.317  ? 42  B 1 .
ATOM 2148 C C    . LEU Bxp B 42  ? 15.023 47.067 48.448 1    82.797  ? 42  B 1 .
ATOM 2149 O O    . LEU Bxp B 42  ? 15.782 47.538 47.606 1    100.307 ? 42  B 1 .
ATOM 2150 C CB   . LEU Bxp B 42  ? 12.882 46.657 47.147 1    86.66   ? 42  B 1 .
ATOM 2151 C CG   . LEU Bxp B 42  ? 11.368 46.387 47.215 1    89.131  ? 42  B 1 .
ATOM 2152 C CD1  . LEU Bxp B 42  ? 10.546 47.522 47.829 1    86.193  ? 42  B 1 .
ATOM 2153 C CD2  . LEU Bxp B 42  ? 10.831 46.065 45.824 1    82.941  ? 42  B 1 .
ATOM 2154 H H    . LEU Bxp B 42  ? 13.378 49.155 47.38  1    70.659  ? 42  B 1 c
ATOM 2155 H HA   . LEU Bxp B 42  ? 13.083 47.047 49.182 1    78.754  ? 42  B 1 c
ATOM 2156 H HB3  . LEU Bxp B 42  ? 13.34  45.796 47.011 1    85.304  ? 42  B 1 c
ATOM 2157 H HB2  . LEU Bxp B 42  ? 13.062 47.203 46.346 1    85.2    ? 42  B 1 c
ATOM 2158 H HG   . LEU Bxp B 42  ? 11.231 45.583 47.78  1    86.943  ? 42  B 1 c
ATOM 2159 H HD11 . LEU Bxp B 42  ? 10.712 47.565 48.786 1    86.97   ? 42  B 1 c
ATOM 2160 H HD12 . LEU Bxp B 42  ? 9.601  47.358 47.673 1    86.968  ? 42  B 1 c
ATOM 2161 H HD13 . LEU Bxp B 42  ? 10.798 48.366 47.419 1    86.914  ? 42  B 1 c
ATOM 2162 H HD21 . LEU Bxp B 42  ? 11.349 45.341 45.434 1    84.721  ? 42  B 1 c
ATOM 2163 H HD22 . LEU Bxp B 42  ? 10.9   46.852 45.258 1    84.721  ? 42  B 1 c
ATOM 2164 H HD23 . LEU Bxp B 42  ? 9.899  45.796 45.889 1    84.732  ? 42  B 1 c
ATOM 2165 N N    . HIS Bxp B 43  ? 15.444 46.314 49.472 1    77.005  ? 43  B 1 .
ATOM 2166 C CA   . HIS Bxp B 43  ? 16.855 46     49.672 1    71.621  ? 43  B 1 .
ATOM 2167 C C    . HIS Bxp B 43  ? 17.091 44.491 49.729 1    77.058  ? 43  B 1 .
ATOM 2168 O O    . HIS Bxp B 43  ? 16.395 43.787 50.457 1    76.773  ? 43  B 1 .
ATOM 2169 C CB   . HIS Bxp B 43  ? 17.377 46.634 50.965 1    64.483  ? 43  B 1 .
ATOM 2170 C CG   . HIS Bxp B 43  ? 17.528 48.112 50.877 1    62.181  ? 43  B 1 .
ATOM 2171 N ND1  . HIS Bxp B 43  ? 18.552 48.716 50.184 1    59.447  ? 43  B 1 .
ATOM 2172 C CD2  . HIS Bxp B 43  ? 16.764 49.107 51.364 1    61.004  ? 43  B 1 .
ATOM 2173 C CE1  . HIS Bxp B 43  ? 18.409 50.034 50.278 1    61.454  ? 43  B 1 .
ATOM 2174 N NE2  . HIS Bxp B 43  ? 17.338 50.295 50.997 1    54.365  ? 43  B 1 .
ATOM 2175 H H    . HIS Bxp B 43  ? 14.834 45.985 50.067 1    77.029  ? 43  B 1 c
ATOM 2176 H HA   . HIS Bxp B 43  ? 17.37  46.367 48.912 1    72.427  ? 43  B 1 c
ATOM 2177 H HB3  . HIS Bxp B 43  ? 18.249 46.237 51.182 1    65.448  ? 43  B 1 c
ATOM 2178 H HB2  . HIS Bxp B 43  ? 16.756 46.42  51.694 1    65.466  ? 43  B 1 c
ATOM 2179 H HD1  . HIS Bxp B 43  ? 19.212 48.316 49.797 0    69.55   ? 43  B 1 c
ATOM 2180 H HD2  . HIS Bxp B 43  ? 15.992 49.013 51.886 1    59.718  ? 43  B 1 c
ATOM 2181 H HE1  . HIS Bxp B 43  ? 18.983 50.673 49.897 1    59.372  ? 43  B 1 c
ATOM 2182 H HE2  . HIS Bxp B 43  ? 16.999 51.061 51.234 0    70.16   ? 43  B 1 c
ATOM 2183 N N    . GLY Bxp B 44  ? 18.081 44.013 48.956 1    77.685  ? 44  B 1 .
ATOM 2184 C CA   . GLY Bxp B 44  ? 18.455 42.604 48.896 1    71.195  ? 44  B 1 .
ATOM 2185 C C    . GLY Bxp B 44  ? 18.975 42.09  50.236 1    64.016  ? 44  B 1 .
ATOM 2186 O O    . GLY Bxp B 44  ? 19.82  42.735 50.822 1    58.512  ? 44  B 1 .
ATOM 2187 H H    . GLY Bxp B 44  ? 18.536 44.6   48.424 1    75.671  ? 44  B 1 c
ATOM 2188 H HA3  . GLY Bxp B 44  ? 19.151 42.487 48.208 1    70.972  ? 44  B 1 c
ATOM 2189 H HA2  . GLY Bxp B 44  ? 17.671 42.075 48.624 1    70.921  ? 44  B 1 c
ATOM 2190 N N    . PHE Bxp B 45  ? 18.472 40.939 50.705 1    59.419  ? 45  B 1 .
ATOM 2191 C CA   . PHE Bxp B 45  ? 18.691 40.473 52.067 1    56.908  ? 45  B 1 .
ATOM 2192 C C    . PHE Bxp B 45  ? 19.248 39.053 52.07  1    57.706  ? 45  B 1 .
ATOM 2193 O O    . PHE Bxp B 45  ? 18.495 38.092 52.246 1    55.316  ? 45  B 1 .
ATOM 2194 C CB   . PHE Bxp B 45  ? 17.325 40.53  52.751 1    60.637  ? 45  B 1 .
ATOM 2195 C CG   . PHE Bxp B 45  ? 17.327 40.367 54.263 1    69.755  ? 45  B 1 .
ATOM 2196 C CD1  . PHE Bxp B 45  ? 18.403 40.811 55.028 1    77.839  ? 45  B 1 .
ATOM 2197 C CD2  . PHE Bxp B 45  ? 16.247 39.78  54.916 1    75.086  ? 45  B 1 .
ATOM 2198 C CE1  . PHE Bxp B 45  ? 18.389 40.68  56.409 1    83.164  ? 45  B 1 .
ATOM 2199 C CE2  . PHE Bxp B 45  ? 16.242 39.649 56.298 1    82.493  ? 45  B 1 .
ATOM 2200 C CZ   . PHE Bxp B 45  ? 17.314 40.103 57.043 1    84.216  ? 45  B 1 .
ATOM 2201 H H    . PHE Bxp B 45  ? 17.97  40.419 50.145 1    60.05   ? 45  B 1 c
ATOM 2202 H HA   . PHE Bxp B 45  ? 19.323 41.082 52.528 1    58.479  ? 45  B 1 c
ATOM 2203 H HB3  . PHE Bxp B 45  ? 16.755 39.831 52.362 1    61.599  ? 45  B 1 c
ATOM 2204 H HB2  . PHE Bxp B 45  ? 16.911 41.395 52.533 1    61.68   ? 45  B 1 c
ATOM 2205 H HD1  . PHE Bxp B 45  ? 19.141 41.22  54.607 1    76.711  ? 45  B 1 c
ATOM 2206 H HD2  . PHE Bxp B 45  ? 15.508 39.477 54.414 1    75.47   ? 45  B 1 c
ATOM 2207 H HE1  . PHE Bxp B 45  ? 19.124 40.985 56.916 1    81.964  ? 45  B 1 c
ATOM 2208 H HE2  . PHE Bxp B 45  ? 15.505 39.25  56.729 1    80.702  ? 45  B 1 c
ATOM 2209 H HZ   . PHE Bxp B 45  ? 17.315 40.004 57.981 1    83.346  ? 45  B 1 c
ATOM 2210 N N    . HIS Bxp B 46  ? 20.576 38.937 51.901 1    64.323  ? 46  B 1 .
ATOM 2211 C CA   . HIS Bxp B 46  ? 21.226 37.665 51.594 1    68.766  ? 46  B 1 .
ATOM 2212 C C    . HIS Bxp B 46  ? 22.147 37.199 52.723 1    64.5    ? 46  B 1 .
ATOM 2213 O O    . HIS Bxp B 46  ? 22.988 37.956 53.204 1    61.607  ? 46  B 1 .
ATOM 2214 C CB   . HIS Bxp B 46  ? 22.015 37.754 50.281 1    72.33   ? 46  B 1 .
ATOM 2215 C CG   . HIS Bxp B 46  ? 21.215 38.297 49.132 1    79.855  ? 46  B 1 .
ATOM 2216 N ND1  . HIS Bxp B 46  ? 19.867 38.063 48.965 1    76.553  ? 46  B 1 .
ATOM 2217 C CD2  . HIS Bxp B 46  ? 21.562 39.092 48.11  1    83.593  ? 46  B 1 .
ATOM 2218 C CE1  . HIS Bxp B 46  ? 19.433 38.685 47.877 1    71.748  ? 46  B 1 .
ATOM 2219 N NE2  . HIS Bxp B 46  ? 20.44  39.316 47.34  1    79.122  ? 46  B 1 .
ATOM 2220 H H    . HIS Bxp B 46  ? 21.098 39.683 51.981 1    63.537  ? 46  B 1 c
ATOM 2221 H HA   . HIS Bxp B 46  ? 20.52  36.987 51.472 1    67.546  ? 46  B 1 c
ATOM 2222 H HB3  . HIS Bxp B 46  ? 22.34  36.857 50.047 1    73.16   ? 46  B 1 c
ATOM 2223 H HB2  . HIS Bxp B 46  ? 22.799 38.329 50.423 1    73.121  ? 46  B 1 c
ATOM 2224 H HD1  . HIS Bxp B 46  ? 19.374 37.51  49.561 0    67.78   ? 46  B 1 c
ATOM 2225 H HD2  . HIS Bxp B 46  ? 22.417 39.434 47.938 1    81.387  ? 46  B 1 c
ATOM 2226 H HE1  . HIS Bxp B 46  ? 18.551 38.67  47.548 1    74.572  ? 46  B 1 c
ATOM 2227 H HE2  . HIS Bxp B 46  ? 20.489 39.687 46.644 0    71.37   ? 46  B 1 c
ATOM 2228 N N    . VAL Bxp B 47  ? 21.969 35.934 53.135 1    62.296  ? 47  B 1 .
ATOM 2229 C CA   . VAL Bxp B 47  ? 22.968 35.211 53.908 1    62.36   ? 47  B 1 .
ATOM 2230 C C    . VAL Bxp B 47  ? 24.101 34.891 52.945 1    66.315  ? 47  B 1 .
ATOM 2231 O O    . VAL Bxp B 47  ? 23.86  34.274 51.909 1    66.867  ? 47  B 1 .
ATOM 2232 C CB   . VAL Bxp B 47  ? 22.466 33.905 54.563 1    57.871  ? 47  B 1 .
ATOM 2233 C CG1  . VAL Bxp B 47  ? 23.553 33.211 55.378 1    55.678  ? 47  B 1 .
ATOM 2234 C CG2  . VAL Bxp B 47  ? 21.236 34.129 55.426 1    55.886  ? 47  B 1 .
ATOM 2235 H H    . VAL Bxp B 47  ? 21.182 35.514 52.941 1    63.193  ? 47  B 1 c
ATOM 2236 H HA   . VAL Bxp B 47  ? 23.306 35.801 54.609 1    62.322  ? 47  B 1 c
ATOM 2237 H HB   . VAL Bxp B 47  ? 22.214 33.295 53.834 1    58.252  ? 47  B 1 c
ATOM 2238 H HG11 . VAL Bxp B 47  ? 24.084 33.877 55.846 1    56.324  ? 47  B 1 c
ATOM 2239 H HG12 . VAL Bxp B 47  ? 24.128 32.699 54.784 1    56.358  ? 47  B 1 c
ATOM 2240 H HG13 . VAL Bxp B 47  ? 23.144 32.612 56.025 1    56.323  ? 47  B 1 c
ATOM 2241 H HG21 . VAL Bxp B 47  ? 20.972 33.29  55.841 1    56.481  ? 47  B 1 c
ATOM 2242 H HG22 . VAL Bxp B 47  ? 20.506 34.458 54.875 1    56.54   ? 47  B 1 c
ATOM 2243 H HG23 . VAL Bxp B 47  ? 21.438 34.782 56.117 1    56.483  ? 47  B 1 c
ATOM 2244 N N    . HIS Bxp B 48  ? 25.324 35.308 53.283 1    69.988  ? 48  B 1 .
ATOM 2245 C CA   . HIS Bxp B 48  ? 26.433 35.111 52.366 1    81.77   ? 48  B 1 .
ATOM 2246 C C    . HIS Bxp B 48  ? 26.619 33.616 52.113 1    81.228  ? 48  B 1 .
ATOM 2247 O O    . HIS Bxp B 48  ? 26.378 32.793 52.991 1    61.868  ? 48  B 1 .
ATOM 2248 C CB   . HIS Bxp B 48  ? 27.736 35.757 52.862 1    91.27   ? 48  B 1 .
ATOM 2249 C CG   . HIS Bxp B 48  ? 28.937 35.357 52.05  1    95.822  ? 48  B 1 .
ATOM 2250 N ND1  . HIS Bxp B 48  ? 29.009 35.538 50.686 1    101.72  ? 48  B 1 .
ATOM 2251 C CD2  . HIS Bxp B 48  ? 30.1   34.776 52.399 1    92.601  ? 48  B 1 .
ATOM 2252 C CE1  . HIS Bxp B 48  ? 30.163 35.06  50.235 1    94.81   ? 48  B 1 .
ATOM 2253 N NE2  . HIS Bxp B 48  ? 30.838 34.592 51.257 1    88.855  ? 48  B 1 .
ATOM 2254 H H    . HIS Bxp B 48  ? 25.471 35.716 54.088 1    71.519  ? 48  B 1 c
ATOM 2255 H HA   . HIS Bxp B 48  ? 26.185 35.54  51.51  1    80.877  ? 48  B 1 c
ATOM 2256 H HB3  . HIS Bxp B 48  ? 27.883 35.493 53.796 1    89.436  ? 48  B 1 c
ATOM 2257 H HB2  . HIS Bxp B 48  ? 27.638 36.733 52.83  1    89.927  ? 48  B 1 c
ATOM 2258 H HD1  . HIS Bxp B 48  ? 28.365 36.137 50.251 0    67.98   ? 48  B 1 c
ATOM 2259 H HD2  . HIS Bxp B 48  ? 30.356 34.514 53.261 1    92.514  ? 48  B 1 c
ATOM 2260 H HE1  . HIS Bxp B 48  ? 30.453 35.075 49.339 1    94.892  ? 48  B 1 c
ATOM 2261 H HE2  . HIS Bxp B 48  ? 31.698 34.592 51.25  0    69.22   ? 48  B 1 c
ATOM 2262 N N    . GLY Bxp B 49  ? 27.034 33.291 50.882 1    101.24  ? 49  B 1 .
ATOM 2263 C CA   . GLY Bxp B 49  ? 27.579 31.987 50.549 1    103.24  ? 49  B 1 .
ATOM 2264 C C    . GLY Bxp B 49  ? 26.508 31.012 50.069 1    100.739 ? 49  B 1 .
ATOM 2265 O O    . GLY Bxp B 49  ? 26.64  30.445 48.986 1    92.828  ? 49  B 1 .
ATOM 2266 H H    . GLY Bxp B 49  ? 26.963 33.912 50.216 1    96.261  ? 49  B 1 c
ATOM 2267 H HA3  . GLY Bxp B 49  ? 28.028 31.614 51.344 1    101.774 ? 49  B 1 c
ATOM 2268 H HA2  . GLY Bxp B 49  ? 28.259 32.097 49.844 1    102.06  ? 49  B 1 c
ATOM 2269 N N    . ALA Bxp B 50  ? 25.464 30.801 50.884 1    104.658 ? 50  B 1 .
ATOM 2270 C CA   . ALA Bxp B 50  ? 24.643 29.611 50.719 1    107.075 ? 50  B 1 .
ATOM 2271 C C    . ALA Bxp B 50  ? 23.177 29.841 51.082 1    92.089  ? 50  B 1 .
ATOM 2272 O O    . ALA Bxp B 50  ? 22.815 29.98  52.25  1    74.204  ? 50  B 1 .
ATOM 2273 C CB   . ALA Bxp B 50  ? 25.23  28.472 51.519 1    113.993 ? 50  B 1 .
ATOM 2274 H H    . ALA Bxp B 50  ? 25.262 31.397 51.546 1    103.98  ? 50  B 1 c
ATOM 2275 H HA   . ALA Bxp B 50  ? 24.678 29.364 49.761 1    104.569 ? 50  B 1 c
ATOM 2276 H HB3  . ALA Bxp B 50  ? 24.74  27.654 51.331 1    111.819 ? 50  B 1 c
ATOM 2277 H HB2  . ALA Bxp B 50  ? 25.168 28.673 52.468 1    111.631 ? 50  B 1 c
ATOM 2278 H HB1  . ALA Bxp B 50  ? 26.163 28.349 51.278 1    111.777 ? 50  B 1 c
ATOM 2279 N N    . GLY Bxp B 51  ? 22.349 29.817 50.034 1    89.674  ? 51  B 1 .
ATOM 2280 C CA   . GLY Bxp B 51  ? 20.907 29.735 50.158 1    90.089  ? 51  B 1 .
ATOM 2281 C C    . GLY Bxp B 51  ? 20.348 30.916 50.935 1    94.862  ? 51  B 1 .
ATOM 2282 O O    . GLY Bxp B 51  ? 19.414 30.735 51.715 1    112.378 ? 51  B 1 .
ATOM 2283 H H    . GLY Bxp B 51  ? 22.705 29.863 49.194 1    90.571  ? 51  B 1 c
ATOM 2284 H HA3  . GLY Bxp B 51  ? 20.67  28.897 50.618 1    91.032  ? 51  B 1 c
ATOM 2285 H HA2  . GLY Bxp B 51  ? 20.507 29.714 49.258 1    91.032  ? 51  B 1 c
ATOM 2286 N N    . GLY Bxp B 52  ? 20.884 32.114 50.654 1    92.845  ? 52  B 1 .
ATOM 2287 C CA   . GLY Bxp B 52  ? 20.718 33.276 51.517 1    86.225  ? 52  B 1 .
ATOM 2288 C C    . GLY Bxp B 52  ? 19.518 34.176 51.202 1    82.761  ? 52  B 1 .
ATOM 2289 O O    . GLY Bxp B 52  ? 19.239 35.054 52.004 1    74.975  ? 52  B 1 .
ATOM 2290 H H    . GLY Bxp B 52  ? 21.369 32.21  49.886 1    91.751  ? 52  B 1 c
ATOM 2291 H HA3  . GLY Bxp B 52  ? 21.537 33.816 51.462 1    86.458  ? 52  B 1 c
ATOM 2292 H HA2  . GLY Bxp B 52  ? 20.637 32.96  52.446 1    86.746  ? 52  B 1 c
ATOM 2293 N N    . ASP Bxp B 53  ? 18.788 33.972 50.091 1    91.364  ? 53  B 1 .
ATOM 2294 C CA   . ASP Bxp B 53  ? 17.749 34.915 49.672 1    91.137  ? 53  B 1 .
ATOM 2295 C C    . ASP Bxp B 53  ? 16.497 34.795 50.553 1    87.335  ? 53  B 1 .
ATOM 2296 O O    . ASP Bxp B 53  ? 15.691 33.875 50.394 1    71.072  ? 53  B 1 .
ATOM 2297 C CB   . ASP Bxp B 53  ? 17.425 34.796 48.186 1    91.822  ? 53  B 1 .
ATOM 2298 C CG   . ASP Bxp B 53  ? 16.885 36.061 47.523 1    86.185  ? 53  B 1 .
ATOM 2299 O OD1  . ASP Bxp B 53  ? 16.63  37.041 48.255 1    69.858  ? 53  B 1 .
ATOM 2300 O OD2  . ASP Bxp B 53  ? 16.771 36.081 46.269 1    86.276  ? 53  B 1 .
ATOM 2301 H H    . ASP Bxp B 53  ? 18.938 33.228 49.582 1    89.232  ? 53  B 1 c
ATOM 2302 H HA   . ASP Bxp B 53  ? 18.114 35.821 49.79  1    90.23   ? 53  B 1 c
ATOM 2303 H HB3  . ASP Bxp B 53  ? 16.767 34.081 48.058 1    90.206  ? 53  B 1 c
ATOM 2304 H HB2  . ASP Bxp B 53  ? 18.242 34.536 47.712 1    90.309  ? 53  B 1 c
ATOM 2305 N N    . LEU Bxp B 54  ? 16.341 35.762 51.473 1    85.713  ? 54  B 1 .
ATOM 2306 C CA   . LEU Bxp B 54  ? 15.169 35.879 52.334 1    73.115  ? 54  B 1 .
ATOM 2307 C C    . LEU Bxp B 54  ? 14.303 37.032 51.826 1    63.682  ? 54  B 1 .
ATOM 2308 O O    . LEU Bxp B 54  ? 13.521 37.601 52.592 1    57.757  ? 54  B 1 .
ATOM 2309 C CB   . LEU Bxp B 54  ? 15.535 36.167 53.791 1    73.522  ? 54  B 1 .
ATOM 2310 C CG   . LEU Bxp B 54  ? 16.776 35.488 54.378 1    71.1    ? 54  B 1 .
ATOM 2311 C CD1  . LEU Bxp B 54  ? 17.209 36.27  55.614 1    67.59   ? 54  B 1 .
ATOM 2312 C CD2  . LEU Bxp B 54  ? 16.533 34.022 54.699 1    68.037  ? 54  B 1 .
ATOM 2313 H H    . LEU Bxp B 54  ? 17.005 36.383 51.568 1    83.063  ? 54  B 1 c
ATOM 2314 H HA   . LEU Bxp B 54  ? 14.648 35.038 52.285 1    73.66   ? 54  B 1 c
ATOM 2315 H HB3  . LEU Bxp B 54  ? 14.761 35.921 54.349 1    72.746  ? 54  B 1 c
ATOM 2316 H HB2  . LEU Bxp B 54  ? 15.649 37.141 53.888 1    72.667  ? 54  B 1 c
ATOM 2317 H HG   . LEU Bxp B 54  ? 17.506 35.542 53.711 1    70.47   ? 54  B 1 c
ATOM 2318 H HD11 . LEU Bxp B 54  ? 17.547 37.141 55.346 1    68.637  ? 54  B 1 c
ATOM 2319 H HD12 . LEU Bxp B 54  ? 17.909 35.781 56.079 1    68.617  ? 54  B 1 c
ATOM 2320 H HD13 . LEU Bxp B 54  ? 16.448 36.388 56.207 1    68.638  ? 54  B 1 c
ATOM 2321 H HD21 . LEU Bxp B 54  ? 16.324 33.54  53.882 1    68.927  ? 54  B 1 c
ATOM 2322 H HD22 . LEU Bxp B 54  ? 15.789 33.944 55.32  1    68.927  ? 54  B 1 c
ATOM 2323 H HD23 . LEU Bxp B 54  ? 17.331 33.641 55.103 1    68.927  ? 54  B 1 c
ATOM 2324 N N    . GLY Bxp B 55  ? 14.502 37.42  50.562 1    56.684  ? 55  B 1 .
ATOM 2325 C CA   . GLY Bxp B 55  ? 13.686 38.447 49.946 1    55.053  ? 55  B 1 .
ATOM 2326 C C    . GLY Bxp B 55  ? 14.288 39.821 50.192 1    56.342  ? 55  B 1 .
ATOM 2327 O O    . GLY Bxp B 55  ? 15.489 39.986 50.084 1    52.494  ? 55  B 1 .
ATOM 2328 H H    . GLY Bxp B 55  ? 15.164 37.034 50.066 1    58.334  ? 55  B 1 c
ATOM 2329 H HA3  . GLY Bxp B 55  ? 12.773 38.408 50.317 1    55.875  ? 55  B 1 c
ATOM 2330 H HA2  . GLY Bxp B 55  ? 13.629 38.278 48.977 1    55.754  ? 55  B 1 c
ATOM 2331 N N    . ASN Bxp B 56  ? 13.438 40.788 50.537 1    64.835  ? 56  B 1 .
ATOM 2332 C CA   . ASN Bxp B 56  ? 13.841 42.173 50.704 1    65.301  ? 56  B 1 .
ATOM 2333 C C    . ASN Bxp B 56  ? 13.192 42.747 51.958 1    69.664  ? 56  B 1 .
ATOM 2334 O O    . ASN Bxp B 56  ? 12.161 42.254 52.425 1    84.072  ? 56  B 1 .
ATOM 2335 C CB   . ASN Bxp B 56  ? 13.447 43.016 49.495 1    66.051  ? 56  B 1 .
ATOM 2336 C CG   . ASN Bxp B 56  ? 14.185 42.606 48.246 1    70.141  ? 56  B 1 .
ATOM 2337 O OD1  . ASN Bxp B 56  ? 15.248 41.989 48.336 1    74.314  ? 56  B 1 .
ATOM 2338 N ND2  . ASN Bxp B 56  ? 13.686 42.986 47.083 1    71.166  ? 56  B 1 .
ATOM 2339 H H    . ASN Bxp B 56  ? 12.56  40.574 50.674 1    62.725  ? 56  B 1 c
ATOM 2340 H HA   . ASN Bxp B 56  ? 14.816 42.211 50.802 1    66.091  ? 56  B 1 c
ATOM 2341 H HB3  . ASN Bxp B 56  ? 13.636 43.956 49.684 1    66.881  ? 56  B 1 c
ATOM 2342 H HB2  . ASN Bxp B 56  ? 12.486 42.926 49.342 1    66.841  ? 56  B 1 c
ATOM 2343 H HD21 . ASN Bxp B 56  ? 14.114 42.788 46.332 1    70.884  ? 56  B 1 c
ATOM 2344 H HD22 . ASN Bxp B 56  ? 12.924 43.439 47.053 1    70.892  ? 56  B 1 c
ATOM 2345 N N    . VAL Bxp B 57  ? 13.808 43.814 52.479 1    65.967  ? 57  B 1 .
ATOM 2346 C CA   . VAL Bxp B 57  ? 13.274 44.554 53.613 1    66.355  ? 57  B 1 .
ATOM 2347 C C    . VAL Bxp B 57  ? 12.904 45.962 53.131 1    70.354  ? 57  B 1 .
ATOM 2348 O O    . VAL Bxp B 57  ? 13.677 46.615 52.422 1    71.139  ? 57  B 1 .
ATOM 2349 C CB   . VAL Bxp B 57  ? 14.271 44.557 54.794 1    62.81   ? 57  B 1 .
ATOM 2350 C CG1  . VAL Bxp B 57  ? 14.663 43.138 55.211 1    59.992  ? 57  B 1 .
ATOM 2351 C CG2  . VAL Bxp B 57  ? 15.53  45.372 54.499 1    63.604  ? 57  B 1 .
ATOM 2352 H H    . VAL Bxp B 57  ? 14.592 44.097 52.105 1    66.852  ? 57  B 1 c
ATOM 2353 H HA   . VAL Bxp B 57  ? 12.457 44.109 53.91  1    66.495  ? 57  B 1 c
ATOM 2354 H HB   . VAL Bxp B 57  ? 13.813 44.976 55.559 1    63.028  ? 57  B 1 c
ATOM 2355 H HG11 . VAL Bxp B 57  ? 15.198 42.729 54.51  1    60.84   ? 57  B 1 c
ATOM 2356 H HG12 . VAL Bxp B 57  ? 13.86  42.608 55.355 1    60.82   ? 57  B 1 c
ATOM 2357 H HG13 . VAL Bxp B 57  ? 15.179 43.171 56.033 1    60.846  ? 57  B 1 c
ATOM 2358 H HG21 . VAL Bxp B 57  ? 16.214 45.161 55.157 1    63.37   ? 57  B 1 c
ATOM 2359 H HG22 . VAL Bxp B 57  ? 15.323 46.32  54.543 1    63.422  ? 57  B 1 c
ATOM 2360 H HG23 . VAL Bxp B 57  ? 15.859 45.154 53.611 1    63.416  ? 57  B 1 c
ATOM 2361 N N    . THR Bxp B 58  ? 11.7   46.42  53.507 1    70.808  ? 58  B 1 .
ATOM 2362 C CA   . THR Bxp B 58  ? 11.139 47.656 52.976 1    68.778  ? 58  B 1 .
ATOM 2363 C C    . THR Bxp B 58  ? 11.346 48.776 53.987 1    65.384  ? 58  B 1 .
ATOM 2364 O O    . THR Bxp B 58  ? 10.645 48.855 55.001 1    63.928  ? 58  B 1 .
ATOM 2365 C CB   . THR Bxp B 58  ? 9.652  47.519 52.64  1    71.113  ? 58  B 1 .
ATOM 2366 O OG1  . THR Bxp B 58  ? 9.507  46.526 51.632 1    67.459  ? 58  B 1 .
ATOM 2367 C CG2  . THR Bxp B 58  ? 9.079  48.809 52.077 1    71.312  ? 58  B 1 .
ATOM 2368 H H    . THR Bxp B 58  ? 11.213 45.947 54.119 1    70.178  ? 58  B 1 c
ATOM 2369 H HA   . THR Bxp B 58  ? 11.618 47.883 52.151 1    68.884  ? 58  B 1 c
ATOM 2370 H HB   . THR Bxp B 58  ? 9.145  47.251 53.443 1    69.964  ? 58  B 1 c
ATOM 2371 H HG1  . THR Bxp B 58  ? 9.908  46.63  50.947 0    71.54   ? 58  B 1 c
ATOM 2372 H HG21 . THR Bxp B 58  ? 8.332  48.604 51.49  1    71.207  ? 58  B 1 c
ATOM 2373 H HG22 . THR Bxp B 58  ? 9.766  49.278 51.574 1    71.182  ? 58  B 1 c
ATOM 2374 H HG23 . THR Bxp B 58  ? 8.77   49.373 52.806 1    71.205  ? 58  B 1 c
ATOM 2375 N N    . ALA Bxp B 59  ? 12.296 49.654 53.67  1    62.458  ? 59  B 1 .
ATOM 2376 C CA   . ALA Bxp B 59  ? 12.495 50.851 54.466 1    70.785  ? 59  B 1 .
ATOM 2377 C C    . ALA Bxp B 59  ? 11.327 51.816 54.242 1    70.455  ? 59  B 1 .
ATOM 2378 O O    . ALA Bxp B 59  ? 10.897 52.021 53.106 1    62.733  ? 59  B 1 .
ATOM 2379 C CB   . ALA Bxp B 59  ? 13.83  51.483 54.125 1    70.614  ? 59  B 1 .
ATOM 2380 H H    . ALA Bxp B 59  ? 12.835 49.505 52.947 1    65.09   ? 59  B 1 c
ATOM 2381 H HA   . ALA Bxp B 59  ? 12.502 50.586 55.425 1    68.949  ? 59  B 1 c
ATOM 2382 H HB3  . ALA Bxp B 59  ? 13.878 52.375 54.509 1    70.662  ? 59  B 1 c
ATOM 2383 H HB2  . ALA Bxp B 59  ? 13.928 51.543 53.16  1    70.66   ? 59  B 1 c
ATOM 2384 H HB1  . ALA Bxp B 59  ? 14.551 50.94  54.487 1    70.663  ? 59  B 1 c
ATOM 2385 N N    . ASP Bxp B 60  ? 10.829 52.396 55.342 1    73.414  ? 60  B 1 .
ATOM 2386 C CA   . ASP Bxp B 60  ? 9.811  53.436 55.302 1    77.538  ? 60  B 1 .
ATOM 2387 C C    . ASP Bxp B 60  ? 10.471 54.776 54.954 1    79.087  ? 60  B 1 .
ATOM 2388 O O    . ASP Bxp B 60  ? 11.633 54.798 54.556 1    87.488  ? 60  B 1 .
ATOM 2389 C CB   . ASP Bxp B 60  ? 9.057  53.456 56.623 1    78.662  ? 60  B 1 .
ATOM 2390 C CG   . ASP Bxp B 60  ? 9.888  53.894 57.819 1    75.349  ? 60  B 1 .
ATOM 2391 O OD1  . ASP Bxp B 60  ? 11.126 53.895 57.675 1    75.787  ? 60  B 1 .
ATOM 2392 O OD2  . ASP Bxp B 60  ? 9.295  54.236 58.862 1    70.414  ? 60  B 1 .
ATOM 2393 H H    . ASP Bxp B 60  ? 11.142 52.127 56.158 1    73.582  ? 60  B 1 c
ATOM 2394 H HA   . ASP Bxp B 60  ? 9.166  53.211 54.594 1    77.077  ? 60  B 1 c
ATOM 2395 H HB3  . ASP Bxp B 60  ? 8.723  52.553 56.803 1    77.632  ? 60  B 1 c
ATOM 2396 H HB2  . ASP Bxp B 60  ? 8.283  54.051 56.548 1    77.633  ? 60  B 1 c
ATOM 2397 N N    . LYS Bxp B 61  ? 9.756  55.901 55.146 1    76.158  ? 61  B 1 .
ATOM 2398 C CA   . LYS Bxp B 61  ? 10.272 57.218 54.784 1    82.138  ? 61  B 1 .
ATOM 2399 C C    . LYS Bxp B 61  ? 11.163 57.792 55.895 1    85.504  ? 61  B 1 .
ATOM 2400 O O    . LYS Bxp B 61  ? 11.683 58.906 55.78  1    76.604  ? 61  B 1 .
ATOM 2401 C CB   . LYS Bxp B 61  ? 9.157  58.22  54.452 1    88.27   ? 61  B 1 .
ATOM 2402 C CG   . LYS Bxp B 61  ? 9.469  59.186 53.305 1    91.477  ? 61  B 1 .
ATOM 2403 C CD   . LYS Bxp B 61  ? 8.668  60.493 53.275 1    94.928  ? 61  B 1 .
ATOM 2404 C CE   . LYS Bxp B 61  ? 8.985  61.385 52.103 1    91.626  ? 61  B 1 .
ATOM 2405 N NZ   . LYS Bxp B 61  ? 8.932  60.641 50.834 1    90.929  ? 61  B 1 .
ATOM 2406 H H    . LYS Bxp B 61  ? 8.919  55.844 55.507 1    78.227  ? 61  B 1 c
ATOM 2407 H HA   . LYS Bxp B 61  ? 10.83  57.115 53.972 1    82.658  ? 61  B 1 c
ATOM 2408 H HB3  . LYS Bxp B 61  ? 8.958  58.748 55.255 1    87.514  ? 61  B 1 c
ATOM 2409 H HB2  . LYS Bxp B 61  ? 8.346  57.719 54.219 1    87.411  ? 61  B 1 c
ATOM 2410 H HG3  . LYS Bxp B 61  ? 9.321  58.708 52.461 1    91.43   ? 61  B 1 c
ATOM 2411 H HG2  . LYS Bxp B 61  ? 10.425 59.408 53.347 1    91.486  ? 61  B 1 c
ATOM 2412 H HD3  . LYS Bxp B 61  ? 8.843  60.988 54.105 1    93.372  ? 61  B 1 c
ATOM 2413 H HD2  . LYS Bxp B 61  ? 7.711  60.274 53.257 1    93.372  ? 61  B 1 c
ATOM 2414 H HE3  . LYS Bxp B 61  ? 9.875  61.765 52.212 1    92.2    ? 61  B 1 c
ATOM 2415 H HE2  . LYS Bxp B 61  ? 8.343  62.117 52.068 1    92.2    ? 61  B 1 c
ATOM 2416 H HZ1  . LYS Bxp B 61  ? 8.256  60.037 50.854 1    91.17   ? 61  B 1 c
ATOM 2417 H HZ2  . LYS Bxp B 61  ? 9.716  60.21  50.695 1    91.153  ? 61  B 1 c
ATOM 2418 H HZ3  . LYS Bxp B 61  ? 8.789  61.219 50.151 1    91.15   ? 61  B 1 c
ATOM 2419 N N    . ASP Bxp B 62  ? 11.354 57.035 56.977 1    94.65   ? 62  B 1 .
ATOM 2420 C CA   . ASP Bxp B 62  ? 12.372 57.376 57.958 1    102.967 ? 62  B 1 .
ATOM 2421 C C    . ASP Bxp B 62  ? 13.709 56.736 57.582 1    88.393  ? 62  B 1 .
ATOM 2422 O O    . ASP Bxp B 62  ? 14.735 57.121 58.126 1    83.388  ? 62  B 1 .
ATOM 2423 C CB   . ASP Bxp B 62  ? 11.928 56.984 59.358 1    119.5   ? 62  B 1 .
ATOM 2424 C CG   . ASP Bxp B 62  ? 10.562 57.504 59.764 1    133.271 ? 62  B 1 .
ATOM 2425 O OD1  . ASP Bxp B 62  ? 10.301 58.701 59.515 1    146.561 ? 62  B 1 .
ATOM 2426 O OD2  . ASP Bxp B 62  ? 9.787  56.708 60.327 1    132.262 ? 62  B 1 .
ATOM 2427 H H    . ASP Bxp B 62  ? 10.828 56.304 57.123 1    93.88   ? 62  B 1 c
ATOM 2428 H HA   . ASP Bxp B 62  ? 12.487 58.353 57.959 1    101.22  ? 62  B 1 c
ATOM 2429 H HB3  . ASP Bxp B 62  ? 12.586 57.32  60.002 1    118.459 ? 62  B 1 c
ATOM 2430 H HB2  . ASP Bxp B 62  ? 11.917 56.006 59.421 1    118.521 ? 62  B 1 c
ATOM 2431 N N    . GLY Bxp B 63  ? 13.688 55.75  56.673 1    79.374  ? 63  B 1 .
ATOM 2432 C CA   . GLY Bxp B 63  ? 14.862 54.973 56.311 1    69.309  ? 63  B 1 .
ATOM 2433 C C    . GLY Bxp B 63  ? 15.092 53.874 57.34  1    65.528  ? 63  B 1 .
ATOM 2434 O O    . GLY Bxp B 63  ? 16.17  53.785 57.921 1    69.224  ? 63  B 1 .
ATOM 2435 H H    . GLY Bxp B 63  ? 12.899 55.549 56.26  1    79.356  ? 63  B 1 c
ATOM 2436 H HA3  . GLY Bxp B 63  ? 15.65  55.564 56.269 1    70.843  ? 63  B 1 c
ATOM 2437 H HA2  . GLY Bxp B 63  ? 14.728 54.573 55.419 1    70.725  ? 63  B 1 c
ATOM 2438 N N    . VAL Bxp B 64  ? 14.048 53.071 57.589 1    58.88   ? 64  B 1 .
ATOM 2439 C CA   . VAL Bxp B 64  ? 14.059 52.082 58.659 1    57.829  ? 64  B 1 .
ATOM 2440 C C    . VAL Bxp B 64  ? 13.261 50.844 58.236 1    58.915  ? 64  B 1 .
ATOM 2441 O O    . VAL Bxp B 64  ? 12.062 50.924 57.966 1    68.516  ? 64  B 1 .
ATOM 2442 C CB   . VAL Bxp B 64  ? 13.497 52.695 59.958 1    58.316  ? 64  B 1 .
ATOM 2443 C CG1  . VAL Bxp B 64  ? 13.421 51.68  61.09  1    62.756  ? 64  B 1 .
ATOM 2444 C CG2  . VAL Bxp B 64  ? 14.276 53.919 60.409 1    58.117  ? 64  B 1 .
ATOM 2445 H H    . VAL Bxp B 64  ? 13.3   53.143 57.068 1    60.31   ? 64  B 1 c
ATOM 2446 H HA   . VAL Bxp B 64  ? 14.984 51.813 58.82  1    58.411  ? 64  B 1 c
ATOM 2447 H HB   . VAL Bxp B 64  ? 12.576 52.987 59.763 1    59.067  ? 64  B 1 c
ATOM 2448 H HG11 . VAL Bxp B 64  ? 14.218 51.127 61.085 1    61.654  ? 64  B 1 c
ATOM 2449 H HG12 . VAL Bxp B 64  ? 12.637 51.117 60.969 1    61.506  ? 64  B 1 c
ATOM 2450 H HG13 . VAL Bxp B 64  ? 13.354 52.143 61.94  1    61.722  ? 64  B 1 c
ATOM 2451 H HG21 . VAL Bxp B 64  ? 13.955 54.208 61.278 1    58.498  ? 64  B 1 c
ATOM 2452 H HG22 . VAL Bxp B 64  ? 14.15  54.639 59.768 1    58.324  ? 64  B 1 c
ATOM 2453 H HG23 . VAL Bxp B 64  ? 15.221 53.701 60.468 1    58.442  ? 64  B 1 c
ATOM 2454 N N    . ALA Bxp B 65  ? 13.925 49.681 58.218 1    57.693  ? 65  B 1 .
ATOM 2455 C CA   . ALA Bxp B 65  ? 13.327 48.454 57.71  1    59.191  ? 65  B 1 .
ATOM 2456 C C    . ALA Bxp B 65  ? 13.137 47.434 58.83  1    59.453  ? 65  B 1 .
ATOM 2457 O O    . ALA Bxp B 65  ? 14.103 46.826 59.303 1    65.827  ? 65  B 1 .
ATOM 2458 C CB   . ALA Bxp B 65  ? 14.179 47.876 56.604 1    58.818  ? 65  B 1 .
ATOM 2459 H H    . ALA Bxp B 65  ? 14.782 49.651 58.535 1    58.316  ? 65  B 1 c
ATOM 2460 H HA   . ALA Bxp B 65  ? 12.43  48.675 57.338 1    58.889  ? 65  B 1 c
ATOM 2461 H HB3  . ALA Bxp B 65  ? 13.727 47.113 56.21  1    58.968  ? 65  B 1 c
ATOM 2462 H HB2  . ALA Bxp B 65  ? 15.036 47.592 56.965 1    58.973  ? 65  B 1 c
ATOM 2463 H HB1  . ALA Bxp B 65  ? 14.327 48.55  55.92  1    58.945  ? 65  B 1 c
ATOM 2464 N N    . ASP Bxp B 66  ? 11.869 47.221 59.208 1    55.954  ? 66  B 1 .
ATOM 2465 C CA   . ASP Bxp B 66  ? 11.507 46.117 60.081 1    50.398  ? 66  B 1 .
ATOM 2466 C C    . ASP Bxp B 66  ? 11.618 44.79  59.345 1    50.691  ? 66  B 1 .
ATOM 2467 O O    . ASP Bxp B 66  ? 11.133 44.637 58.223 1    46.292  ? 66  B 1 .
ATOM 2468 C CB   . ASP Bxp B 66  ? 10.106 46.246 60.645 1    46.138  ? 66  B 1 .
ATOM 2469 C CG   . ASP Bxp B 66  ? 10.009 47.244 61.779 1    45.625  ? 66  B 1 .
ATOM 2470 O OD1  . ASP Bxp B 66  ? 10.878 47.206 62.663 1    46.747  ? 66  B 1 .
ATOM 2471 O OD2  . ASP Bxp B 66  ? 9.087  48.061 61.748 1    49.631  ? 66  B 1 .
ATOM 2472 H H    . ASP Bxp B 66  ? 11.211 47.785 58.917 1    55.364  ? 66  B 1 c
ATOM 2473 H HA   . ASP Bxp B 66  ? 12.136 46.108 60.837 1    50.78   ? 66  B 1 c
ATOM 2474 H HB3  . ASP Bxp B 66  ? 9.808  45.374 60.979 1    46.987  ? 66  B 1 c
ATOM 2475 H HB2  . ASP Bxp B 66  ? 9.496  46.523 59.93  1    47.027  ? 66  B 1 c
ATOM 2476 N N    . VAL Bxp B 67  ? 12.233 43.825 60.03  1    56.278  ? 67  B 1 .
ATOM 2477 C CA   . VAL Bxp B 67  ? 12.301 42.469 59.523 1    63.488  ? 67  B 1 .
ATOM 2478 C C    . VAL Bxp B 67  ? 11.325 41.6   60.306 1    66.001  ? 67  B 1 .
ATOM 2479 O O    . VAL Bxp B 67  ? 11.261 41.682 61.539 1    57.221  ? 67  B 1 .
ATOM 2480 C CB   . VAL Bxp B 67  ? 13.727 41.902 59.612 1    64.676  ? 67  B 1 .
ATOM 2481 C CG1  . VAL Bxp B 67  ? 13.805 40.54  58.934 1    58.51   ? 67  B 1 .
ATOM 2482 C CG2  . VAL Bxp B 67  ? 14.75  42.893 59.058 1    66.4    ? 67  B 1 .
ATOM 2483 H H    . VAL Bxp B 67  ? 12.622 44.016 60.836 1    56.313  ? 67  B 1 c
ATOM 2484 H HA   . VAL Bxp B 67  ? 12.031 42.475 58.585 1    62.564  ? 67  B 1 c
ATOM 2485 H HB   . VAL Bxp B 67  ? 13.927 41.771 60.569 1    63.581  ? 67  B 1 c
ATOM 2486 H HG11 . VAL Bxp B 67  ? 13.299 40.559 58.104 1    60.32   ? 67  B 1 c
ATOM 2487 H HG12 . VAL Bxp B 67  ? 13.434 39.861 59.522 1    60.315  ? 67  B 1 c
ATOM 2488 H HG13 . VAL Bxp B 67  ? 14.733 40.325 58.74  1    60.35   ? 67  B 1 c
ATOM 2489 H HG21 . VAL Bxp B 67  ? 15.578 42.427 58.85  1    65.776  ? 67  B 1 c
ATOM 2490 H HG22 . VAL Bxp B 67  ? 14.926 43.583 59.72  1    65.801  ? 67  B 1 c
ATOM 2491 H HG23 . VAL Bxp B 67  ? 14.4   43.304 58.249 1    65.805  ? 67  B 1 c
ATOM 2492 N N    . SER Bxp B 68  ? 10.608 40.746 59.559 1    71.748  ? 68  B 1 .
ATOM 2493 C CA   . SER Bxp B 68  ? 9.653  39.822 60.149 1    72.226  ? 68  B 1 .
ATOM 2494 C C    . SER Bxp B 68  ? 9.322  38.67  59.185 1    68.987  ? 68  B 1 .
ATOM 2495 O O    . SER Bxp B 68  ? 8.368  38.76  58.42  1    73.823  ? 68  B 1 .
ATOM 2496 C CB   . SER Bxp B 68  ? 8.425  40.601 60.587 1    65.782  ? 68  B 1 .
ATOM 2497 O OG   . SER Bxp B 68  ? 7.668  39.856 61.526 1    64.058  ? 68  B 1 .
ATOM 2498 H H    . SER Bxp B 68  ? 10.72  40.74  58.652 1    70.305  ? 68  B 1 c
ATOM 2499 H HA   . SER Bxp B 68  ? 10.071 39.43  60.958 1    70.16   ? 68  B 1 c
ATOM 2500 H HB3  . SER Bxp B 68  ? 7.872  40.801 59.809 1    66.788  ? 68  B 1 c
ATOM 2501 H HB2  . SER Bxp B 68  ? 8.7    41.445 60.99  1    66.733  ? 68  B 1 c
ATOM 2502 H HG   . SER Bxp B 68  ? 6.875  40.02  61.636 0    61.14   ? 68  B 1 c
ATOM 2503 N N    . ILE Bxp B 69  ? 10.086 37.568 59.246 1    62.103  ? 69  B 1 .
ATOM 2504 C CA   . ILE Bxp B 69  ? 9.902  36.441 58.335 1    60.193  ? 69  B 1 .
ATOM 2505 C C    . ILE Bxp B 69  ? 9.848  35.148 59.14  1    62.612  ? 69  B 1 .
ATOM 2506 O O    . ILE Bxp B 69  ? 10.118 35.151 60.339 1    66.417  ? 69  B 1 .
ATOM 2507 C CB   . ILE Bxp B 69  ? 11.035 36.292 57.289 1    59.211  ? 69  B 1 .
ATOM 2508 C CG1  . ILE Bxp B 69  ? 11.948 37.497 57.161 1    57.394  ? 69  B 1 .
ATOM 2509 C CG2  . ILE Bxp B 69  ? 10.469 35.862 55.933 1    60.503  ? 69  B 1 .
ATOM 2510 C CD1  . ILE Bxp B 69  ? 13.213 37.198 56.363 1    55.871  ? 69  B 1 .
ATOM 2511 H H    . ILE Bxp B 69  ? 10.744 37.517 59.878 1    63.294  ? 69  B 1 c
ATOM 2512 H HA   . ILE Bxp B 69  ? 9.053  36.551 57.865 1    60.932  ? 69  B 1 c
ATOM 2513 H HB   . ILE Bxp B 69  ? 11.601 35.556 57.598 1    59.306  ? 69  B 1 c
ATOM 2514 H HG12 . ILE Bxp B 69  ? 12.204 37.802 58.055 1    57.516  ? 69  B 1 c
ATOM 2515 H HG13 . ILE Bxp B 69  ? 11.458 38.223 56.721 1    57.466  ? 69  B 1 c
ATOM 2516 H HG21 . ILE Bxp B 69  ? 11.14  35.99  55.242 1    60.071  ? 69  B 1 c
ATOM 2517 H HG22 . ILE Bxp B 69  ? 9.685  36.397 55.721 1    60.127  ? 69  B 1 c
ATOM 2518 H HG23 . ILE Bxp B 69  ? 10.219 34.924 55.965 1    60.17   ? 69  B 1 c
ATOM 2519 H HD11 . ILE Bxp B 69  ? 13.461 36.26  56.47  1    56.398  ? 69  B 1 c
ATOM 2520 H HD12 . ILE Bxp B 69  ? 13.939 37.762 56.688 1    56.503  ? 69  B 1 c
ATOM 2521 H HD13 . ILE Bxp B 69  ? 13.056 37.385 55.418 1    56.389  ? 69  B 1 c
ATOM 2522 N N    . GLU Bxp B 70  ? 9.595  34.047 58.415 1    65.015  ? 70  B 1 .
ATOM 2523 C CA   . GLU Bxp B 70  ? 10.001 32.705 58.812 1    67.221  ? 70  B 1 .
ATOM 2524 C C    . GLU Bxp B 70  ? 10.444 31.923 57.574 1    63.65   ? 70  B 1 .
ATOM 2525 O O    . GLU Bxp B 70  ? 9.649  31.761 56.658 1    66.996  ? 70  B 1 .
ATOM 2526 C CB   . GLU Bxp B 70  ? 8.808  32.034 59.484 1    71.481  ? 70  B 1 .
ATOM 2527 C CG   . GLU Bxp B 70  ? 9.123  30.686 60.124 1    71.858  ? 70  B 1 .
ATOM 2528 C CD   . GLU Bxp B 70  ? 7.88   30.062 60.742 1    74.428  ? 70  B 1 .
ATOM 2529 O OE1  . GLU Bxp B 70  ? 7.041  30.825 61.254 1    82.226  ? 70  B 1 .
ATOM 2530 O OE2  . GLU Bxp B 70  ? 7.713  28.831 60.701 1    79.747  ? 70  B 1 .
ATOM 2531 H H    . GLU Bxp B 70  ? 9.12   34.139 57.64  1    64.812  ? 70  B 1 c
ATOM 2532 H HA   . GLU Bxp B 70  ? 10.757 32.772 59.448 1    66.755  ? 70  B 1 c
ATOM 2533 H HB3  . GLU Bxp B 70  ? 8.105  31.902 58.814 1    70.546  ? 70  B 1 c
ATOM 2534 H HB2  . GLU Bxp B 70  ? 8.455  32.639 60.167 1    70.723  ? 70  B 1 c
ATOM 2535 H HG3  . GLU Bxp B 70  ? 9.802  30.804 60.821 1    72.428  ? 70  B 1 c
ATOM 2536 H HG2  . GLU Bxp B 70  ? 9.481  30.075 59.445 1    72.342  ? 70  B 1 c
ATOM 2537 N N    . ASP Bxp B 71  ? 11.689 31.423 57.561 1    60.071  ? 71  B 1 .
ATOM 2538 C CA   . ASP Bxp B 71  ? 12.238 30.717 56.408 1    58.643  ? 71  B 1 .
ATOM 2539 C C    . ASP Bxp B 71  ? 12.731 29.318 56.794 1    57.915  ? 71  B 1 .
ATOM 2540 O O    . ASP Bxp B 71  ? 12.999 29.037 57.955 1    58.632  ? 71  B 1 .
ATOM 2541 C CB   . ASP Bxp B 71  ? 13.35  31.517 55.749 1    59.279  ? 71  B 1 .
ATOM 2542 C CG   . ASP Bxp B 71  ? 13.871 30.927 54.447 1    61.69   ? 71  B 1 .
ATOM 2543 O OD1  . ASP Bxp B 71  ? 13.032 30.707 53.558 1    67.519  ? 71  B 1 .
ATOM 2544 O OD2  . ASP Bxp B 71  ? 15.1   30.683 54.333 1    56.031  ? 71  B 1 .
ATOM 2545 H H    . ASP Bxp B 71  ? 12.216 31.525 58.301 1    60.67   ? 71  B 1 c
ATOM 2546 H HA   . ASP Bxp B 71  ? 11.524 30.615 55.74  1    58.982  ? 71  B 1 c
ATOM 2547 H HB3  . ASP Bxp B 71  ? 14.1   31.589 56.375 1    59.653  ? 71  B 1 c
ATOM 2548 H HB2  . ASP Bxp B 71  ? 13.022 32.422 55.565 1    59.672  ? 71  B 1 c
ATOM 2549 N N    . SER Bxp B 72  ? 12.85  28.425 55.8   1    54.229  ? 72  B 1 .
ATOM 2550 C CA   . SER Bxp B 72  ? 13.144 27.016 56.034 1    48.835  ? 72  B 1 .
ATOM 2551 C C    . SER Bxp B 72  ? 14.401 26.576 55.3   1    48.088  ? 72  B 1 .
ATOM 2552 O O    . SER Bxp B 72  ? 14.963 25.537 55.626 1    44.216  ? 72  B 1 .
ATOM 2553 C CB   . SER Bxp B 72  ? 11.996 26.176 55.614 1    47.783  ? 72  B 1 .
ATOM 2554 O OG   . SER Bxp B 72  ? 10.8   26.694 56.183 1    48.971  ? 72  B 1 .
ATOM 2555 H H    . SER Bxp B 72  ? 12.693 28.699 54.943 1    53.936  ? 72  B 1 c
ATOM 2556 H HA   . SER Bxp B 72  ? 13.29  26.882 57.005 1    49.585  ? 72  B 1 c
ATOM 2557 H HB3  . SER Bxp B 72  ? 12.134 25.258 55.915 1    48.303  ? 72  B 1 c
ATOM 2558 H HB2  . SER Bxp B 72  ? 11.926 26.18  54.64  1    48.302  ? 72  B 1 c
ATOM 2559 H HG   . SER Bxp B 72  ? 10.093 26.195 55.644 0    80.05   ? 72  B 1 c
ATOM 2560 N N    . VAL Bxp B 73  ? 14.823 27.364 54.307 1    54.911  ? 73  B 1 .
ATOM 2561 C CA   . VAL Bxp B 73  ? 16.075 27.123 53.606 1    64.342  ? 73  B 1 .
ATOM 2562 C C    . VAL Bxp B 73  ? 17.227 27.062 54.613 1    68.326  ? 73  B 1 .
ATOM 2563 O O    . VAL Bxp B 73  ? 18.166 26.279 54.444 1    67.292  ? 73  B 1 .
ATOM 2564 C CB   . VAL Bxp B 73  ? 16.357 28.215 52.55  1    67.986  ? 73  B 1 .
ATOM 2565 C CG1  . VAL Bxp B 73  ? 17.766 28.087 51.989 1    70.127  ? 73  B 1 .
ATOM 2566 C CG2  . VAL Bxp B 73  ? 15.328 28.246 51.421 1    67.367  ? 73  B 1 .
ATOM 2567 H H    . VAL Bxp B 73  ? 14.311 28.075 54.05  1    55.336  ? 73  B 1 c
ATOM 2568 H HA   . VAL Bxp B 73  ? 16.013 26.26  53.152 1    63.703  ? 73  B 1 c
ATOM 2569 H HB   . VAL Bxp B 73  ? 16.309 29.081 53.015 1    67.497  ? 73  B 1 c
ATOM 2570 H HG11 . VAL Bxp B 73  ? 17.983 27.148 51.867 1    69.49   ? 73  B 1 c
ATOM 2571 H HG12 . VAL Bxp B 73  ? 18.4   28.488 52.606 1    69.663  ? 73  B 1 c
ATOM 2572 H HG13 . VAL Bxp B 73  ? 17.818 28.544 51.133 1    69.497  ? 73  B 1 c
ATOM 2573 H HG21 . VAL Bxp B 73  ? 15.542 28.967 50.805 1    67.521  ? 73  B 1 c
ATOM 2574 H HG22 . VAL Bxp B 73  ? 14.441 28.391 51.792 1    67.379  ? 73  B 1 c
ATOM 2575 H HG23 . VAL Bxp B 73  ? 15.343 27.399 50.944 1    67.51   ? 73  B 1 c
ATOM 2576 N N    . ILE Bxp B 74  ? 17.161 27.933 55.632 1    68.164  ? 74  B 1 .
ATOM 2577 C CA   . ILE Bxp B 74  ? 18.25  28.137 56.574 1    61.46   ? 74  B 1 .
ATOM 2578 C C    . ILE Bxp B 74  ? 18.011 27.32  57.837 1    60.652  ? 74  B 1 .
ATOM 2579 O O    . ILE Bxp B 74  ? 16.868 27.107 58.24  1    55.366  ? 74  B 1 .
ATOM 2580 C CB   . ILE Bxp B 74  ? 18.406 29.629 56.913 1    58.042  ? 74  B 1 .
ATOM 2581 C CG1  . ILE Bxp B 74  ? 17.12  30.23  57.468 1    57.631  ? 74  B 1 .
ATOM 2582 C CG2  . ILE Bxp B 74  ? 18.895 30.413 55.701 1    57.046  ? 74  B 1 .
ATOM 2583 C CD1  . ILE Bxp B 74  ? 17.281 31.632 58.024 1    55.638  ? 74  B 1 .
ATOM 2584 H H    . ILE Bxp B 74  ? 16.399 28.424 55.738 1    66.234  ? 74  B 1 c
ATOM 2585 H HA   . ILE Bxp B 74  ? 19.079 27.831 56.158 1    62.005  ? 74  B 1 c
ATOM 2586 H HB   . ILE Bxp B 74  ? 19.088 29.702 57.609 1    58.433  ? 74  B 1 c
ATOM 2587 H HG12 . ILE Bxp B 74  ? 16.779 29.649 58.176 1    57.297  ? 74  B 1 c
ATOM 2588 H HG13 . ILE Bxp B 74  ? 16.451 30.255 56.754 1    57.383  ? 74  B 1 c
ATOM 2589 H HG21 . ILE Bxp B 74  ? 19.236 31.277 55.988 1    57.342  ? 74  B 1 c
ATOM 2590 H HG22 . ILE Bxp B 74  ? 18.159 30.548 55.081 1    57.348  ? 74  B 1 c
ATOM 2591 H HG23 . ILE Bxp B 74  ? 19.604 29.919 55.257 1    57.39   ? 74  B 1 c
ATOM 2592 H HD11 . ILE Bxp B 74  ? 18.016 31.646 58.666 1    56.222  ? 74  B 1 c
ATOM 2593 H HD12 . ILE Bxp B 74  ? 16.457 31.904 58.47  1    56.228  ? 74  B 1 c
ATOM 2594 H HD13 . ILE Bxp B 74  ? 17.475 32.254 57.297 1    56.224  ? 74  B 1 c
ATOM 2595 N N    . SER Bxp B 75  ? 19.126 26.911 58.461 1    67.5    ? 75  B 1 .
ATOM 2596 C CA   . SER Bxp B 75  ? 19.136 26.242 59.756 1    72.716  ? 75  B 1 .
ATOM 2597 C C    . SER Bxp B 75  ? 20.034 27.032 60.712 1    78.006  ? 75  B 1 .
ATOM 2598 O O    . SER Bxp B 75  ? 20.573 28.066 60.334 1    77.377  ? 75  B 1 .
ATOM 2599 C CB   . SER Bxp B 75  ? 19.584 24.794 59.616 1    68.116  ? 75  B 1 .
ATOM 2600 O OG   . SER Bxp B 75  ? 19.113 23.985 60.687 1    61.991  ? 75  B 1 .
ATOM 2601 H H    . SER Bxp B 75  ? 19.93  27.061 58.051 1    66.837  ? 75  B 1 c
ATOM 2602 H HA   . SER Bxp B 75  ? 18.215 26.251 60.119 1    71.567  ? 75  B 1 c
ATOM 2603 H HB3  . SER Bxp B 75  ? 20.559 24.761 59.591 1    67.641  ? 75  B 1 c
ATOM 2604 H HB2  . SER Bxp B 75  ? 19.25  24.436 58.771 1    67.598  ? 75  B 1 c
ATOM 2605 H HG   . SER Bxp B 75  ? 19.434 23.184 60.544 0    67.51   ? 75  B 1 c
ATOM 2606 N N    . LEU Bxp B 76  ? 20.166 26.566 61.962 1    79.337  ? 76  B 1 .
ATOM 2607 C CA   . LEU Bxp B 76  ? 21.115 27.13  62.915 1    75.465  ? 76  B 1 .
ATOM 2608 C C    . LEU Bxp B 76  ? 21.851 25.989 63.612 1    66.932  ? 76  B 1 .
ATOM 2609 O O    . LEU Bxp B 76  ? 21.995 25.984 64.831 1    60.794  ? 76  B 1 .
ATOM 2610 C CB   . LEU Bxp B 76  ? 20.408 28.004 63.954 1    79.907  ? 76  B 1 .
ATOM 2611 C CG   . LEU Bxp B 76  ? 19.909 29.383 63.515 1    81.478  ? 76  B 1 .
ATOM 2612 C CD1  . LEU Bxp B 76  ? 19.02  29.93  64.629 1    82.246  ? 76  B 1 .
ATOM 2613 C CD2  . LEU Bxp B 76  ? 21.032 30.366 63.221 1    78.338  ? 76  B 1 .
ATOM 2614 H H    . LEU Bxp B 76  ? 19.64  25.868 62.231 1    77.928  ? 76  B 1 c
ATOM 2615 H HA   . LEU Bxp B 76  ? 21.776 27.677 62.421 1    75.369  ? 76  B 1 c
ATOM 2616 H HB3  . LEU Bxp B 76  ? 21.024 28.134 64.711 1    79.006  ? 76  B 1 c
ATOM 2617 H HB2  . LEU Bxp B 76  ? 19.641 27.496 64.302 1    79.167  ? 76  B 1 c
ATOM 2618 H HG   . LEU Bxp B 76  ? 19.36  29.275 62.696 1    80.736  ? 76  B 1 c
ATOM 2619 H HD11 . LEU Bxp B 76  ? 18.365 29.259 64.882 1    81.786  ? 76  B 1 c
ATOM 2620 H HD12 . LEU Bxp B 76  ? 18.561 30.727 64.316 1    81.581  ? 76  B 1 c
ATOM 2621 H HD13 . LEU Bxp B 76  ? 19.566 30.154 65.401 1    81.871  ? 76  B 1 c
ATOM 2622 H HD21 . LEU Bxp B 76  ? 21.767 29.902 62.789 1    78.921  ? 76  B 1 c
ATOM 2623 H HD22 . LEU Bxp B 76  ? 21.344 30.762 64.052 1    79.059  ? 76  B 1 c
ATOM 2624 H HD23 . LEU Bxp B 76  ? 20.704 31.067 62.634 1    79.025  ? 76  B 1 c
ATOM 2625 N N    . SER Bxp B 77  ? 22.291 25.003 62.83  1    63.706  ? 77  B 1 .
ATOM 2626 C CA   . SER Bxp B 77  ? 22.896 23.804 63.378 1    62.789  ? 77  B 1 .
ATOM 2627 C C    . SER Bxp B 77  ? 23.441 22.945 62.245 1    62.18   ? 77  B 1 .
ATOM 2628 O O    . SER Bxp B 77  ? 23.076 23.135 61.084 1    62.491  ? 77  B 1 .
ATOM 2629 C CB   . SER Bxp B 77  ? 21.898 23.014 64.189 1    66.324  ? 77  B 1 .
ATOM 2630 O OG   . SER Bxp B 77  ? 20.861 22.507 63.355 1    70.245  ? 77  B 1 .
ATOM 2631 H H    . SER Bxp B 77  ? 22.218 25.084 61.922 1    64.396  ? 77  B 1 c
ATOM 2632 H HA   . SER Bxp B 77  ? 23.649 24.069 63.965 1    63.506  ? 77  B 1 c
ATOM 2633 H HB3  . SER Bxp B 77  ? 21.512 23.582 64.88  1    66.378  ? 77  B 1 c
ATOM 2634 H HB2  . SER Bxp B 77  ? 22.354 22.27  64.626 1    66.402  ? 77  B 1 c
ATOM 2635 H HG   . SER Bxp B 77  ? 20.249 22.021 63.876 0    67.26   ? 77  B 1 c
ATOM 2636 N N    . GLY Bxp B 78  ? 24.308 21.993 62.611 1    68.211  ? 78  B 1 .
ATOM 2637 C CA   . GLY Bxp B 78  ? 24.788 20.976 61.691 1    74.18   ? 78  B 1 .
ATOM 2638 C C    . GLY Bxp B 78  ? 25.651 21.59  60.595 1    82.414  ? 78  B 1 .
ATOM 2639 O O    . GLY Bxp B 78  ? 26.437 22.499 60.855 1    87.944  ? 78  B 1 .
ATOM 2640 H H    . GLY Bxp B 78  ? 24.612 21.98  63.472 1    67.929  ? 78  B 1 c
ATOM 2641 H HA3  . GLY Bxp B 78  ? 24.015 20.515 61.288 1    74.572  ? 78  B 1 c
ATOM 2642 H HA2  . GLY Bxp B 78  ? 25.314 20.309 62.193 1    74.464  ? 78  B 1 c
ATOM 2643 N N    . ASP Bxp B 79  ? 25.483 21.086 59.365 1    86.485  ? 79  B 1 .
ATOM 2644 C CA   . ASP Bxp B 79  ? 26.372 21.423 58.265 1    83.265  ? 79  B 1 .
ATOM 2645 C C    . ASP Bxp B 79  ? 25.925 22.706 57.563 1    68.606  ? 79  B 1 .
ATOM 2646 O O    . ASP Bxp B 79  ? 26.752 23.515 57.154 1    60.069  ? 79  B 1 .
ATOM 2647 C CB   . ASP Bxp B 79  ? 26.499 20.239 57.321 1    91.037  ? 79  B 1 .
ATOM 2648 C CG   . ASP Bxp B 79  ? 26.725 18.89  57.996 1    91.16   ? 79  B 1 .
ATOM 2649 O OD1  . ASP Bxp B 79  ? 27.546 18.834 58.939 1    94.233  ? 79  B 1 .
ATOM 2650 O OD2  . ASP Bxp B 79  ? 26.093 17.9   57.568 1    86.963  ? 79  B 1 .
ATOM 2651 H H    . ASP Bxp B 79  ? 24.784 20.519 59.206 1    84.671  ? 79  B 1 c
ATOM 2652 H HA   . ASP Bxp B 79  ? 27.27  21.578 58.637 1    82.352  ? 79  B 1 c
ATOM 2653 H HB3  . ASP Bxp B 79  ? 27.254 20.405 56.719 1    89.221  ? 79  B 1 c
ATOM 2654 H HB2  . ASP Bxp B 79  ? 25.691 20.182 56.773 1    89.212  ? 79  B 1 c
ATOM 2655 N N    . HIS Bxp B 80  ? 24.613 22.891 57.411 1    67.651  ? 80  B 1 .
ATOM 2656 C CA   . HIS Bxp B 80  ? 24.101 24.049 56.698 1    74.658  ? 80  B 1 .
ATOM 2657 C C    . HIS Bxp B 80  ? 24.042 25.249 57.642 1    75.68   ? 80  B 1 .
ATOM 2658 O O    . HIS Bxp B 80  ? 23.493 26.284 57.279 1    92.461  ? 80  B 1 .
ATOM 2659 C CB   . HIS Bxp B 80  ? 22.727 23.742 56.079 1    81.409  ? 80  B 1 .
ATOM 2660 C CG   . HIS Bxp B 80  ? 22.403 24.558 54.86  1    86.133  ? 80  B 1 .
ATOM 2661 N ND1  . HIS Bxp B 80  ? 21.156 25.116 54.661 1    84.069  ? 80  B 1 .
ATOM 2662 C CD2  . HIS Bxp B 80  ? 23.154 24.935 53.802 1    82.847  ? 80  B 1 .
ATOM 2663 C CE1  . HIS Bxp B 80  ? 21.159 25.801 53.525 1    85.408  ? 80  B 1 .
ATOM 2664 N NE2  . HIS Bxp B 80  ? 22.364 25.701 52.985 1    82.826  ? 80  B 1 .
ATOM 2665 H H    . HIS Bxp B 80  ? 24.022 22.283 57.753 1    69.742  ? 80  B 1 c
ATOM 2666 H HA   . HIS Bxp B 80  ? 24.732 24.262 55.967 1    74.545  ? 80  B 1 c
ATOM 2667 H HB3  . HIS Bxp B 80  ? 22.035 23.899 56.758 1    80.826  ? 80  B 1 c
ATOM 2668 H HB2  . HIS Bxp B 80  ? 22.695 22.791 55.842 1    80.716  ? 80  B 1 c
ATOM 2669 H HD1  . HIS Bxp B 80  ? 20.355 24.807 55.456 0    73.68   ? 80  B 1 c
ATOM 2670 H HD2  . HIS Bxp B 80  ? 24.052 24.717 53.647 1    83.586  ? 80  B 1 c
ATOM 2671 H HE1  . HIS Bxp B 80  ? 20.427 26.267 53.16  1    84.359  ? 80  B 1 c
ATOM 2672 H HE2  . HIS Bxp B 80  ? 22.287 25.571 52.268 0    76.07   ? 80  B 1 c
ATOM 2673 N N    . SER Bxp B 81  ? 24.614 25.119 58.848 1    66.097  ? 81  B 1 .
ATOM 2674 C CA   . SER Bxp B 81  ? 24.479 26.116 59.9   1    58.586  ? 81  B 1 .
ATOM 2675 C C    . SER Bxp B 81  ? 24.857 27.503 59.393 1    53.588  ? 81  B 1 .
ATOM 2676 O O    . SER Bxp B 81  ? 25.889 27.648 58.739 1    55.261  ? 81  B 1 .
ATOM 2677 C CB   . SER Bxp B 81  ? 25.323 25.737 61.085 1    58.929  ? 81  B 1 .
ATOM 2678 O OG   . SER Bxp B 81  ? 24.934 26.466 62.238 1    60.753  ? 81  B 1 .
ATOM 2679 H H    . SER Bxp B 81  ? 25.115 24.376 59.023 1    66.387  ? 81  B 1 c
ATOM 2680 H HA   . SER Bxp B 81  ? 23.53  26.136 60.185 1    58.965  ? 81  B 1 c
ATOM 2681 H HB3  . SER Bxp B 81  ? 26.261 25.919 60.886 1    59.286  ? 81  B 1 c
ATOM 2682 H HB2  . SER Bxp B 81  ? 25.229 24.783 61.258 1    59.475  ? 81  B 1 c
ATOM 2683 H HG   . SER Bxp B 81  ? 25.399 26.176 62.943 0    58.2    ? 81  B 1 c
ATOM 2684 N N    . ILE Bxp B 82  ? 24.038 28.513 59.733 1    50.325  ? 82  B 1 .
ATOM 2685 C CA   . ILE Bxp B 82  ? 24.324 29.893 59.354 1    53.954  ? 82  B 1 .
ATOM 2686 C C    . ILE Bxp B 82  ? 24.999 30.637 60.507 1    54.464  ? 82  B 1 .
ATOM 2687 O O    . ILE Bxp B 82  ? 25.116 31.863 60.473 1    47.715  ? 82  B 1 .
ATOM 2688 C CB   . ILE Bxp B 82  ? 23.051 30.634 58.914 1    58.607  ? 82  B 1 .
ATOM 2689 C CG1  . ILE Bxp B 82  ? 22.079 30.788 60.081 1    62.419  ? 82  B 1 .
ATOM 2690 C CG2  . ILE Bxp B 82  ? 22.407 29.952 57.711 1    61.78   ? 82  B 1 .
ATOM 2691 C CD1  . ILE Bxp B 82  ? 20.751 31.422 59.714 1    62.912  ? 82  B 1 .
ATOM 2692 H H    . ILE Bxp B 82  ? 23.286 28.335 60.22  1    52.131  ? 82  B 1 c
ATOM 2693 H HA   . ILE Bxp B 82  ? 24.938 29.88  58.598 1    54.157  ? 82  B 1 c
ATOM 2694 H HB   . ILE Bxp B 82  ? 23.317 31.533 58.635 1    58.912  ? 82  B 1 c
ATOM 2695 H HG12 . ILE Bxp B 82  ? 22.502 31.337 60.772 1    61.531  ? 82  B 1 c
ATOM 2696 H HG13 . ILE Bxp B 82  ? 21.908 29.907 60.467 1    61.672  ? 82  B 1 c
ATOM 2697 H HG21 . ILE Bxp B 82  ? 21.882 30.6   57.211 1    60.82   ? 82  B 1 c
ATOM 2698 H HG22 . ILE Bxp B 82  ? 21.826 29.234 58.016 1    60.819  ? 82  B 1 c
ATOM 2699 H HG23 . ILE Bxp B 82  ? 23.098 29.584 57.135 1    60.743  ? 82  B 1 c
ATOM 2700 H HD11 . ILE Bxp B 82  ? 20.891 32.105 59.031 1    62.695  ? 82  B 1 c
ATOM 2701 H HD12 . ILE Bxp B 82  ? 20.358 31.833 60.506 1    62.493  ? 82  B 1 c
ATOM 2702 H HD13 . ILE Bxp B 82  ? 20.146 30.739 59.37  1    62.67   ? 82  B 1 c
ATOM 2703 N N    . ILE Bxp B 83  ? 25.434 29.896 61.534 1    56.552  ? 83  B 1 .
ATOM 2704 C CA   . ILE Bxp B 83  ? 26.218 30.475 62.613 1    52.179  ? 83  B 1 .
ATOM 2705 C C    . ILE Bxp B 83  ? 27.595 30.827 62.064 1    52.866  ? 83  B 1 .
ATOM 2706 O O    . ILE Bxp B 83  ? 28.229 30.017 61.389 1    52.166  ? 83  B 1 .
ATOM 2707 C CB   . ILE Bxp B 83  ? 26.353 29.539 63.825 1    49.723  ? 83  B 1 .
ATOM 2708 C CG1  . ILE Bxp B 83  ? 25.018 28.942 64.261 1    53.794  ? 83  B 1 .
ATOM 2709 C CG2  . ILE Bxp B 83  ? 27.041 30.278 64.973 1    46.513  ? 83  B 1 .
ATOM 2710 C CD1  . ILE Bxp B 83  ? 24.008 29.965 64.742 1    55.784  ? 83  B 1 .
ATOM 2711 H H    . ILE Bxp B 83  ? 25.25  29.002 61.556 1    54.924  ? 83  B 1 c
ATOM 2712 H HA   . ILE Bxp B 83  ? 25.778 31.296 62.906 1    52.617  ? 83  B 1 c
ATOM 2713 H HB   . ILE Bxp B 83  ? 26.933 28.797 63.561 1    50.299  ? 83  B 1 c
ATOM 2714 H HG12 . ILE Bxp B 83  ? 25.183 28.303 64.984 1    53.296  ? 83  B 1 c
ATOM 2715 H HG13 . ILE Bxp B 83  ? 24.63  28.449 63.512 1    53.36   ? 83  B 1 c
ATOM 2716 H HG21 . ILE Bxp B 83  ? 26.986 29.742 65.781 1    47.614  ? 83  B 1 c
ATOM 2717 H HG22 . ILE Bxp B 83  ? 26.602 31.132 65.122 1    47.592  ? 83  B 1 c
ATOM 2718 H HG23 . ILE Bxp B 83  ? 27.975 30.429 64.752 1    47.523  ? 83  B 1 c
ATOM 2719 H HD11 . ILE Bxp B 83  ? 24.354 30.43  65.527 1    55.078  ? 83  B 1 c
ATOM 2720 H HD12 . ILE Bxp B 83  ? 23.177 29.511 64.977 1    55.156  ? 83  B 1 c
ATOM 2721 H HD13 . ILE Bxp B 83  ? 23.83  30.614 64.034 1    55.132  ? 83  B 1 c
ATOM 2722 N N    . GLY Bxp B 84  ? 28.065 32.028 62.401 1    54.736  ? 84  B 1 .
ATOM 2723 C CA   . GLY Bxp B 84  ? 29.403 32.439 62.028 1    54.46   ? 84  B 1 .
ATOM 2724 C C    . GLY Bxp B 84  ? 29.445 32.917 60.586 1    52.591  ? 84  B 1 .
ATOM 2725 O O    . GLY Bxp B 84  ? 30.447 33.5   60.185 1    58.737  ? 84  B 1 .
ATOM 2726 H H    . GLY Bxp B 84  ? 27.54  32.607 62.875 1    54.194  ? 84  B 1 c
ATOM 2727 H HA3  . GLY Bxp B 84  ? 30.023 31.681 62.145 1    54.076  ? 84  B 1 c
ATOM 2728 H HA2  . GLY Bxp B 84  ? 29.696 33.166 62.626 1    54.055  ? 84  B 1 c
ATOM 2729 N N    . ARG Bxp B 85  ? 28.364 32.664 59.834 1    48.313  ? 85  B 1 .
ATOM 2730 C CA   . ARG Bxp B 85  ? 28.25  33.146 58.471 1    49.643  ? 85  B 1 .
ATOM 2731 C C    . ARG Bxp B 85  ? 28.03  34.656 58.489 1    47.775  ? 85  B 1 .
ATOM 2732 O O    . ARG Bxp B 85  ? 27.729 35.245 59.522 1    43.308  ? 85  B 1 .
ATOM 2733 C CB   . ARG Bxp B 85  ? 27.111 32.43  57.742 1    50.16   ? 85  B 1 .
ATOM 2734 C CG   . ARG Bxp B 85  ? 27.308 30.93  57.609 1    51.818  ? 85  B 1 .
ATOM 2735 C CD   . ARG Bxp B 85  ? 28.522 30.609 56.764 1    55.286  ? 85  B 1 .
ATOM 2736 N NE   . ARG Bxp B 85  ? 28.577 29.183 56.421 1    64.704  ? 85  B 1 .
ATOM 2737 C CZ   . ARG Bxp B 85  ? 29.57  28.577 55.75  1    77.897  ? 85  B 1 .
ATOM 2738 N NH1  . ARG Bxp B 85  ? 30.582 29.282 55.261 1    80.962  ? 85  B 1 .
ATOM 2739 N NH2  . ARG Bxp B 85  ? 29.551 27.262 55.567 1    77.266  ? 85  B 1 .
ATOM 2740 H H    . ARG Bxp B 85  ? 27.672 32.181 60.182 1    49.731  ? 85  B 1 c
ATOM 2741 H HA   . ARG Bxp B 85  ? 29.102 32.96  58.002 1    49.268  ? 85  B 1 c
ATOM 2742 H HB3  . ARG Bxp B 85  ? 27.019 32.817 56.845 1    50.413  ? 85  B 1 c
ATOM 2743 H HB2  . ARG Bxp B 85  ? 26.273 32.597 58.225 1    50.402  ? 85  B 1 c
ATOM 2744 H HG3  . ARG Bxp B 85  ? 26.513 30.534 57.191 1    52.289  ? 85  B 1 c
ATOM 2745 H HG2  . ARG Bxp B 85  ? 27.42  30.533 58.5   1    52.185  ? 85  B 1 c
ATOM 2746 H HD3  . ARG Bxp B 85  ? 29.335 30.852 57.253 1    56.461  ? 85  B 1 c
ATOM 2747 H HD2  . ARG Bxp B 85  ? 28.494 31.138 55.941 1    56.53   ? 85  B 1 c
ATOM 2748 H HE   . ARG Bxp B 85  ? 27.91  28.683 56.673 1    65.155  ? 85  B 1 c
ATOM 2749 H HH11 . ARG Bxp B 85  ? 31.13  29.704 55.812 1    80.006  ? 85  B 1 c
ATOM 2750 H HH12 . ARG Bxp B 85  ? 30.704 29.326 54.386 1    80.006  ? 85  B 1 c
ATOM 2751 H HH21 . ARG Bxp B 85  ? 28.778 26.838 55.506 1    77.355  ? 85  B 1 c
ATOM 2752 H HH22 . ARG Bxp B 85  ? 30.312 26.816 55.509 1    77.459  ? 85  B 1 c
ATOM 2753 N N    . THR Bxp B 86  ? 28.208 35.267 57.315 1    49.509  ? 86  B 1 .
ATOM 2754 C CA   . THR Bxp B 86  ? 27.999 36.694 57.123 1    52.926  ? 86  B 1 .
ATOM 2755 C C    . THR Bxp B 86  ? 26.598 36.967 56.551 1    60.411  ? 86  B 1 .
ATOM 2756 O O    . THR Bxp B 86  ? 26.25  36.579 55.43  1    59.375  ? 86  B 1 .
ATOM 2757 C CB   . THR Bxp B 86  ? 29.079 37.25  56.196 1    49.737  ? 86  B 1 .
ATOM 2758 O OG1  . THR Bxp B 86  ? 30.333 37.005 56.83  1    42.767  ? 86  B 1 .
ATOM 2759 C CG2  . THR Bxp B 86  ? 28.847 38.721 55.878 1    50.11   ? 86  B 1 .
ATOM 2760 H H    . THR Bxp B 86  ? 28.474 34.768 56.597 1    49.831  ? 86  B 1 c
ATOM 2761 H HA   . THR Bxp B 86  ? 28.079 37.141 57.993 1    52.936  ? 86  B 1 c
ATOM 2762 H HB   . THR Bxp B 86  ? 29.053 36.749 55.346 1    49.121  ? 86  B 1 c
ATOM 2763 H HG1  . THR Bxp B 86  ? 30.353 37.489 57.586 0    56.67   ? 86  B 1 c
ATOM 2764 H HG21 . THR Bxp B 86  ? 29.695 39.145 55.666 1    50.058  ? 86  B 1 c
ATOM 2765 H HG22 . THR Bxp B 86  ? 28.449 39.162 56.647 1    50.104  ? 86  B 1 c
ATOM 2766 H HG23 . THR Bxp B 86  ? 28.249 38.798 55.116 1    50.195  ? 86  B 1 c
ATOM 2767 N N    . LEU Bxp B 87  ? 25.793 37.692 57.332 1    63.828  ? 87  B 1 .
ATOM 2768 C CA   . LEU Bxp B 87  ? 24.547 38.266 56.851 1    61.21   ? 87  B 1 .
ATOM 2769 C C    . LEU Bxp B 87  ? 24.863 39.47  55.966 1    64.254  ? 87  B 1 .
ATOM 2770 O O    . LEU Bxp B 87  ? 25.693 40.303 56.329 1    64.801  ? 87  B 1 .
ATOM 2771 C CB   . LEU Bxp B 87  ? 23.73  38.666 58.074 1    57.508  ? 87  B 1 .
ATOM 2772 C CG   . LEU Bxp B 87  ? 22.352 39.264 57.798 1    57.359  ? 87  B 1 .
ATOM 2773 C CD1  . LEU Bxp B 87  ? 21.445 38.177 57.219 1    57.039  ? 87  B 1 .
ATOM 2774 C CD2  . LEU Bxp B 87  ? 21.79  39.873 59.079 1    55.357  ? 87  B 1 .
ATOM 2775 H H    . LEU Bxp B 87  ? 26.03  37.832 58.204 1    62.174  ? 87  B 1 c
ATOM 2776 H HA   . LEU Bxp B 87  ? 24.057 37.583 56.327 1    61.504  ? 87  B 1 c
ATOM 2777 H HB3  . LEU Bxp B 87  ? 24.253 39.32  58.592 1    58.291  ? 87  B 1 c
ATOM 2778 H HB2  . LEU Bxp B 87  ? 23.614 37.867 58.64  1    58.289  ? 87  B 1 c
ATOM 2779 H HG   . LEU Bxp B 87  ? 22.45  39.985 57.125 1    56.984  ? 87  B 1 c
ATOM 2780 H HD11 . LEU Bxp B 87  ? 21.708 37.989 56.302 1    57.121  ? 87  B 1 c
ATOM 2781 H HD12 . LEU Bxp B 87  ? 20.522 38.483 57.233 1    57.099  ? 87  B 1 c
ATOM 2782 H HD13 . LEU Bxp B 87  ? 21.525 37.368 57.75  1    56.972  ? 87  B 1 c
ATOM 2783 H HD21 . LEU Bxp B 87  ? 22.407 40.541 59.421 1    56.04   ? 87  B 1 c
ATOM 2784 H HD22 . LEU Bxp B 87  ? 21.667 39.176 59.745 1    55.954  ? 87  B 1 c
ATOM 2785 H HD23 . LEU Bxp B 87  ? 20.934 40.291 58.889 1    55.92   ? 87  B 1 c
ATOM 2786 N N    . VAL Bxp B 88  ? 24.186 39.552 54.813 1    63.274  ? 88  B 1 .
ATOM 2787 C CA   . VAL Bxp B 88  ? 24.447 40.599 53.836 1    58.36   ? 88  B 1 .
ATOM 2788 C C    . VAL Bxp B 88  ? 23.133 41.262 53.477 1    49.71   ? 88  B 1 .
ATOM 2789 O O    . VAL Bxp B 88  ? 22.092 40.615 53.398 1    47.821  ? 88  B 1 .
ATOM 2790 C CB   . VAL Bxp B 88  ? 25.165 40.122 52.558 1    66.368  ? 88  B 1 .
ATOM 2791 C CG1  . VAL Bxp B 88  ? 24.676 40.824 51.294 1    62.543  ? 88  B 1 .
ATOM 2792 C CG2  . VAL Bxp B 88  ? 26.678 40.253 52.689 1    74.445  ? 88  B 1 .
ATOM 2793 H H    . VAL Bxp B 88  ? 23.537 38.935 54.63  1    62.267  ? 88  B 1 c
ATOM 2794 H HA   . VAL Bxp B 88  ? 25.014 41.27  54.262 1    58.846  ? 88  B 1 c
ATOM 2795 H HB   . VAL Bxp B 88  ? 24.966 39.163 52.456 1    65.467  ? 88  B 1 c
ATOM 2796 H HG11 . VAL Bxp B 88  ? 24.795 41.785 51.387 1    63.413  ? 88  B 1 c
ATOM 2797 H HG12 . VAL Bxp B 88  ? 23.736 40.625 51.15  1    63.495  ? 88  B 1 c
ATOM 2798 H HG13 . VAL Bxp B 88  ? 25.191 40.51  50.532 1    63.572  ? 88  B 1 c
ATOM 2799 H HG21 . VAL Bxp B 88  ? 27.107 39.862 51.91  1    71.922  ? 88  B 1 c
ATOM 2800 H HG22 . VAL Bxp B 88  ? 26.976 39.789 53.489 1    71.774  ? 88  B 1 c
ATOM 2801 H HG23 . VAL Bxp B 88  ? 26.919 41.193 52.753 1    71.922  ? 88  B 1 c
ATOM 2802 N N    . VAL Bxp B 89  ? 23.22  42.569 53.249 1    45.713  ? 89  B 1 .
ATOM 2803 C CA   . VAL Bxp B 89  ? 22.066 43.345 52.844 1    42.474  ? 89  B 1 .
ATOM 2804 C C    . VAL Bxp B 89  ? 22.519 44.418 51.859 1    42.672  ? 89  B 1 .
ATOM 2805 O O    . VAL Bxp B 89  ? 23.52  45.078 52.103 1    49.928  ? 89  B 1 .
ATOM 2806 C CB   . VAL Bxp B 89  ? 21.387 43.949 54.083 1    40.852  ? 89  B 1 .
ATOM 2807 C CG1  . VAL Bxp B 89  ? 22.338 44.759 54.965 1    41.482  ? 89  B 1 .
ATOM 2808 C CG2  . VAL Bxp B 89  ? 20.202 44.792 53.655 1    44.554  ? 89  B 1 .
ATOM 2809 H H    . VAL Bxp B 89  ? 24.024 42.993 53.348 1    46.026  ? 89  B 1 c
ATOM 2810 H HA   . VAL Bxp B 89  ? 21.435 42.754 52.398 1    42.989  ? 89  B 1 c
ATOM 2811 H HB   . VAL Bxp B 89  ? 21.044 43.197 54.621 1    41.942  ? 89  B 1 c
ATOM 2812 H HG11 . VAL Bxp B 89  ? 22.678 45.521 54.467 1    41.395  ? 89  B 1 c
ATOM 2813 H HG12 . VAL Bxp B 89  ? 23.081 44.199 55.246 1    41.401  ? 89  B 1 c
ATOM 2814 H HG13 . VAL Bxp B 89  ? 21.86  45.076 55.75  1    41.458  ? 89  B 1 c
ATOM 2815 H HG21 . VAL Bxp B 89  ? 19.562 44.845 54.385 1    43.435  ? 89  B 1 c
ATOM 2816 H HG22 . VAL Bxp B 89  ? 19.776 44.389 52.881 1    43.482  ? 89  B 1 c
ATOM 2817 H HG23 . VAL Bxp B 89  ? 20.505 45.688 53.427 1    43.424  ? 89  B 1 c
ATOM 2818 N N    . HIS Bxp B 90  ? 21.786 44.596 50.754 1    43.019  ? 90  B 1 .
ATOM 2819 C CA   . HIS Bxp B 90  ? 22.15  45.571 49.731 1    48.713  ? 90  B 1 .
ATOM 2820 C C    . HIS Bxp B 90  ? 21.77  46.997 50.134 1    52.64   ? 90  B 1 .
ATOM 2821 O O    . HIS Bxp B 90  ? 20.632 47.288 50.505 1    51.216  ? 90  B 1 .
ATOM 2822 C CB   . HIS Bxp B 90  ? 21.459 45.289 48.401 1    53.094  ? 90  B 1 .
ATOM 2823 C CG   . HIS Bxp B 90  ? 22.026 44.172 47.624 1    55.41   ? 90  B 1 .
ATOM 2824 N ND1  . HIS Bxp B 90  ? 22.644 43.095 48.209 1    60.441  ? 90  B 1 .
ATOM 2825 C CD2  . HIS Bxp B 90  ? 21.977 43.931 46.331 1    57.909  ? 90  B 1 .
ATOM 2826 C CE1  . HIS Bxp B 90  ? 23.022 42.256 47.268 1    63.943  ? 90  B 1 .
ATOM 2827 N NE2  . HIS Bxp B 90  ? 22.613 42.741 46.116 1    66.387  ? 90  B 1 .
ATOM 2828 H H    . HIS Bxp B 90  ? 21.031 44.096 50.634 1    44.333  ? 90  B 1 c
ATOM 2829 H HA   . HIS Bxp B 90  ? 23.129 45.531 49.597 1    49.075  ? 90  B 1 c
ATOM 2830 H HB3  . HIS Bxp B 90  ? 21.495 46.102 47.851 1    52.64   ? 90  B 1 c
ATOM 2831 H HB2  . HIS Bxp B 90  ? 20.515 45.102 48.577 1    52.811  ? 90  B 1 c
ATOM 2832 H HD1  . HIS Bxp B 90  ? 22.571 42.886 49.213 0    68.32   ? 90  B 1 c
ATOM 2833 H HD2  . HIS Bxp B 90  ? 21.601 44.483 45.674 1    59.525  ? 90  B 1 c
ATOM 2834 H HE1  . HIS Bxp B 90  ? 23.481 41.444 47.398 1    63.686  ? 90  B 1 c
ATOM 2835 H HE2  . HIS Bxp B 90  ? 23.16  42.488 45.474 0    73.99   ? 90  B 1 c
ATOM 2836 N N    . GLU Bxp B 91  ? 22.742 47.903 50.01  1    55.96   ? 91  B 1 .
ATOM 2837 C CA   . GLU Bxp B 91  ? 22.55  49.284 50.403 1    58.002  ? 91  B 1 .
ATOM 2838 C C    . GLU Bxp B 91  ? 21.912 50.05  49.257 1    60.063  ? 91  B 1 .
ATOM 2839 O O    . GLU Bxp B 91  ? 21.31  51.087 49.502 1    71.174  ? 91  B 1 .
ATOM 2840 C CB   . GLU Bxp B 91  ? 23.864 49.952 50.795 1    62.888  ? 91  B 1 .
ATOM 2841 C CG   . GLU Bxp B 91  ? 24.426 49.467 52.128 1    66.599  ? 91  B 1 .
ATOM 2842 C CD   . GLU Bxp B 91  ? 25.658 50.25  52.541 1    75.21   ? 91  B 1 .
ATOM 2843 O OE1  . GLU Bxp B 91  ? 26.339 50.829 51.659 1    79.961  ? 91  B 1 .
ATOM 2844 O OE2  . GLU Bxp B 91  ? 25.934 50.267 53.763 1    82.999  ? 91  B 1 .
ATOM 2845 H H    . GLU Bxp B 91  ? 23.552 47.651 49.67  1    55.661  ? 91  B 1 c
ATOM 2846 H HA   . GLU Bxp B 91  ? 21.938 49.309 51.182 1    58.749  ? 91  B 1 c
ATOM 2847 H HB3  . GLU Bxp B 91  ? 23.718 50.919 50.856 1    62.819  ? 91  B 1 c
ATOM 2848 H HB2  . GLU Bxp B 91  ? 24.522 49.795 50.087 1    62.828  ? 91  B 1 c
ATOM 2849 H HG3  . GLU Bxp B 91  ? 24.661 48.517 52.056 1    67.601  ? 91  B 1 c
ATOM 2850 H HG2  . GLU Bxp B 91  ? 23.741 49.561 52.824 1    67.601  ? 91  B 1 c
ATOM 2851 N N    . LYS Bxp B 92  ? 22.041 49.549 48.021 1    66.777  ? 92  B 1 .
ATOM 2852 C CA   . LYS Bxp B 92  ? 21.424 50.206 46.873 1    76.479  ? 92  B 1 .
ATOM 2853 C C    . LYS Bxp B 92  ? 19.985 49.719 46.704 1    76.42   ? 92  B 1 .
ATOM 2854 O O    . LYS Bxp B 92  ? 19.719 48.52  46.687 1    66.935  ? 92  B 1 .
ATOM 2855 C CB   . LYS Bxp B 92  ? 22.217 50.01  45.573 1    81.216  ? 92  B 1 .
ATOM 2856 C CG   . LYS Bxp B 92  ? 22.002 51.076 44.496 1    73.536  ? 92  B 1 .
ATOM 2857 C CD   . LYS Bxp B 92  ? 23.212 51.267 43.572 1    71.571  ? 92  B 1 .
ATOM 2858 C CE   . LYS Bxp B 92  ? 23.239 50.433 42.323 1    73.122  ? 92  B 1 .
ATOM 2859 N NZ   . LYS Bxp B 92  ? 22.629 49.101 42.455 1    79.948  ? 92  B 1 .
ATOM 2860 H H    . LYS Bxp B 92  ? 22.53  48.789 47.884 1    66.868  ? 92  B 1 c
ATOM 2861 H HA   . LYS Bxp B 92  ? 21.401 51.179 47.057 1    75.228  ? 92  B 1 c
ATOM 2862 H HB3  . LYS Bxp B 92  ? 21.978 49.138 45.194 1    78.29   ? 92  B 1 c
ATOM 2863 H HB2  . LYS Bxp B 92  ? 23.171 49.983 45.795 1    78.233  ? 92  B 1 c
ATOM 2864 H HG3  . LYS Bxp B 92  ? 21.799 51.93  44.936 1    74.774  ? 92  B 1 c
ATOM 2865 H HG2  . LYS Bxp B 92  ? 21.221 50.824 43.956 1    74.809  ? 92  B 1 c
ATOM 2866 H HD3  . LYS Bxp B 92  ? 24.027 51.082 44.087 1    72.458  ? 92  B 1 c
ATOM 2867 H HD2  . LYS Bxp B 92  ? 23.249 52.214 43.313 1    72.388  ? 92  B 1 c
ATOM 2868 H HE3  . LYS Bxp B 92  ? 24.164 50.321 42.041 1    74.316  ? 92  B 1 c
ATOM 2869 H HE2  . LYS Bxp B 92  ? 22.774 50.915 41.616 1    74.316  ? 92  B 1 c
ATOM 2870 H HZ1  . LYS Bxp B 92  ? 21.726 49.169 42.472 1    77.767  ? 92  B 1 c
ATOM 2871 H HZ2  . LYS Bxp B 92  ? 22.916 48.704 43.214 1    77.893  ? 92  B 1 c
ATOM 2872 H HZ3  . LYS Bxp B 92  ? 22.87  48.588 41.748 1    77.8    ? 92  B 1 c
ATOM 2873 N N    . ALA Bxp B 93  ? 19.07  50.682 46.551 1    79.454  ? 93  B 1 .
ATOM 2874 C CA   . ALA Bxp B 93  ? 17.642 50.417 46.567 1    80.761  ? 93  B 1 .
ATOM 2875 C C    . ALA Bxp B 93  ? 17.221 49.773 45.249 1    88.341  ? 93  B 1 .
ATOM 2876 O O    . ALA Bxp B 93  ? 17.571 50.254 44.171 1    93.418  ? 93  B 1 .
ATOM 2877 C CB   . ALA Bxp B 93  ? 16.885 51.709 46.84  1    74.994  ? 93  B 1 .
ATOM 2878 H H    . ALA Bxp B 93  ? 19.352 51.542 46.425 1    78.912  ? 93  B 1 c
ATOM 2879 H HA   . ALA Bxp B 93  ? 17.456 49.773 47.305 1    80.817  ? 93  B 1 c
ATOM 2880 H HB3  . ALA Bxp B 93  ? 15.956 51.605 46.575 1    76.7    ? 93  B 1 c
ATOM 2881 H HB2  . ALA Bxp B 93  ? 17.284 52.437 46.334 1    76.664  ? 93  B 1 c
ATOM 2882 H HB1  . ALA Bxp B 93  ? 16.926 51.916 47.788 1    76.594  ? 93  B 1 c
ATOM 2883 N N    . GLY Bxp B 94  ? 16.479 48.664 45.362 1    95.829  ? 94  B 1 .
ATOM 2884 C CA   . GLY Bxp B 94  ? 15.834 48.019 44.229 1    99.061  ? 94  B 1 .
ATOM 2885 C C    . GLY Bxp B 94  ? 16.011 46.5   44.258 1    94.375  ? 94  B 1 .
ATOM 2886 O O    . GLY Bxp B 94  ? 16.304 45.906 45.293 1    91.656  ? 94  B 1 .
ATOM 2887 H H    . GLY Bxp B 94  ? 16.372 48.29  46.189 1    94.393  ? 94  B 1 c
ATOM 2888 H HA3  . GLY Bxp B 94  ? 16.213 48.376 43.392 1    97.151  ? 94  B 1 c
ATOM 2889 H HA2  . GLY Bxp B 94  ? 14.872 48.236 44.241 1    97.212  ? 94  B 1 c
ATOM 2890 N N    . ALA Bxp B 95  ? 15.802 45.877 43.095 1    89.449  ? 95  B 1 .
ATOM 2891 C CA   . ALA Bxp B 95  ? 16.188 44.496 42.858 1    83.719  ? 95  B 1 .
ATOM 2892 C C    . ALA Bxp B 95  ? 17.337 44.44  41.851 1    92.758  ? 95  B 1 .
ATOM 2893 O O    . ALA Bxp B 95  ? 17.735 43.345 41.456 1    92.203  ? 95  B 1 .
ATOM 2894 C CB   . ALA Bxp B 95  ? 15.009 43.684 42.369 1    76.505  ? 95  B 1 .
ATOM 2895 H H    . ALA Bxp B 95  ? 15.386 46.334 42.421 1    89.355  ? 95  B 1 c
ATOM 2896 H HA   . ALA Bxp B 95  ? 16.512 44.108 43.717 1    85.079  ? 95  B 1 c
ATOM 2897 H HB3  . ALA Bxp B 95  ? 15.24  42.74  42.37  1    78.595  ? 95  B 1 c
ATOM 2898 H HB2  . ALA Bxp B 95  ? 14.776 43.957 41.466 1    78.651  ? 95  B 1 c
ATOM 2899 H HB1  . ALA Bxp B 95  ? 14.247 43.829 42.955 1    78.595  ? 95  B 1 c
ATOM 2900 N N    . GLY Bxp B 96  ? 17.853 45.603 41.414 1    93.673  ? 96  B 1 .
ATOM 2901 C CA   . GLY Bxp B 96  ? 19.057 45.66  40.591 1    95.815  ? 96  B 1 .
ATOM 2902 C C    . GLY Bxp B 96  ? 20.303 45.391 41.437 1    99.968  ? 96  B 1 .
ATOM 2903 O O    . GLY Bxp B 96  ? 20.485 46.056 42.453 1    103.802 ? 96  B 1 .
ATOM 2904 H H    . GLY Bxp B 96  ? 17.442 46.388 41.635 1    93.782  ? 96  B 1 c
ATOM 2905 H HA3  . GLY Bxp B 96  ? 19.124 46.552 40.176 1    96.194  ? 96  B 1 c
ATOM 2906 H HA2  . GLY Bxp B 96  ? 18.992 44.991 39.87  1    96.152  ? 96  B 1 c
ATOM 2907 N N    . ALA Bxp B 97  ? 21.149 44.43  41.025 1    93.997  ? 97  B 1 .
ATOM 2908 C CA   . ALA Bxp B 97  ? 22.138 43.874 41.932 1    90.605  ? 97  B 1 .
ATOM 2909 C C    . ALA Bxp B 97  ? 23.082 44.991 42.394 1    97.146  ? 97  B 1 .
ATOM 2910 O O    . ALA Bxp B 97  ? 23.513 45.798 41.576 1    106.295 ? 97  B 1 .
ATOM 2911 C CB   . ALA Bxp B 97  ? 22.837 42.732 41.241 1    82.978  ? 97  B 1 .
ATOM 2912 H H    . ALA Bxp B 97  ? 21.106 44.12  40.166 1    94.462  ? 97  B 1 c
ATOM 2913 H HA   . ALA Bxp B 97  ? 21.658 43.523 42.732 1    90.961  ? 97  B 1 c
ATOM 2914 H HB3  . ALA Bxp B 97  ? 23.564 42.408 41.8   1    85.192  ? 97  B 1 c
ATOM 2915 H HB2  . ALA Bxp B 97  ? 23.197 43.035 40.391 1    85.239  ? 97  B 1 c
ATOM 2916 H HB1  . ALA Bxp B 97  ? 22.207 42.009 41.084 1    85.192  ? 97  B 1 c
ATOM 2917 N N    . GLY Bxp B 98  ? 23.391 45.028 43.702 1    92.847  ? 98  B 1 .
ATOM 2918 C CA   . GLY Bxp B 98  ? 24.064 46.155 44.341 1    94.361  ? 98  B 1 .
ATOM 2919 C C    . GLY Bxp B 98  ? 25.476 45.814 44.826 1    100.498 ? 98  B 1 .
ATOM 2920 O O    . GLY Bxp B 98  ? 25.703 44.713 45.321 1    98.357  ? 98  B 1 .
ATOM 2921 H H    . GLY Bxp B 98  ? 23.202 44.295 44.21  1    93.209  ? 98  B 1 c
ATOM 2922 H HA3  . GLY Bxp B 98  ? 23.522 46.453 45.108 1    95.316  ? 98  B 1 c
ATOM 2923 H HA2  . GLY Bxp B 98  ? 24.114 46.902 43.702 1    95.273  ? 98  B 1 c
ATOM 2924 N N    . SER Bxp B 99  ? 26.42  46.762 44.688 1    100.063 ? 99  B 1 .
ATOM 2925 C CA   . SER Bxp B 99  ? 27.785 46.548 45.154 1    89.705  ? 99  B 1 .
ATOM 2926 C C    . SER Bxp B 99  ? 27.952 46.995 46.602 1    74.478  ? 99  B 1 .
ATOM 2927 O O    . SER Bxp B 99  ? 28.765 46.416 47.315 1    65.48   ? 99  B 1 .
ATOM 2928 C CB   . SER Bxp B 99  ? 28.816 47.192 44.255 1    89.852  ? 99  B 1 .
ATOM 2929 O OG   . SER Bxp B 99  ? 29.106 46.331 43.16  1    85.109  ? 99  B 1 .
ATOM 2930 H H    . SER Bxp B 99  ? 26.207 47.558 44.293 1    97.357  ? 99  B 1 c
ATOM 2931 H HA   . SER Bxp B 99  ? 27.952 45.571 45.132 1    88.643  ? 99  B 1 c
ATOM 2932 H HB3  . SER Bxp B 99  ? 29.632 47.364 44.762 1    88.587  ? 99  B 1 c
ATOM 2933 H HB2  . SER Bxp B 99  ? 28.473 48.043 43.922 1    88.704  ? 99  B 1 c
ATOM 2934 H HG   . SER Bxp B 99  ? 29.645 47.637 42.691 0    90.4    ? 99  B 1 c
ATOM 2935 N N    . ARG Bxp B 100 ? 27.172 47.997 47.027 1    67.239  ? 100 B 1 .
ATOM 2936 C CA   . ARG Bxp B 100 ? 27.347 48.601 48.341 1    67.021  ? 100 B 1 .
ATOM 2937 C C    . ARG Bxp B 100 ? 26.687 47.766 49.442 1    66.453  ? 100 B 1 .
ATOM 2938 O O    . ARG Bxp B 100 ? 25.476 47.656 49.472 1    73.235  ? 100 B 1 .
ATOM 2939 C CB   . ARG Bxp B 100 ? 26.786 50.021 48.288 1    63.861  ? 100 B 1 .
ATOM 2940 C CG   . ARG Bxp B 100 ? 27.471 50.856 47.218 1    68.86   ? 100 B 1 .
ATOM 2941 C CD   . ARG Bxp B 100 ? 27.152 52.329 47.376 1    77.841  ? 100 B 1 .
ATOM 2942 N NE   . ARG Bxp B 100 ? 27.376 52.846 48.736 1    80.728  ? 100 B 1 .
ATOM 2943 C CZ   . ARG Bxp B 100 ? 26.422 53.094 49.632 1    77.751  ? 100 B 1 .
ATOM 2944 N NH1  . ARG Bxp B 100 ? 25.183 52.677 49.434 1    89.008  ? 100 B 1 .
ATOM 2945 N NH2  . ARG Bxp B 100 ? 26.712 53.721 50.759 1    66.743  ? 100 B 1 .
ATOM 2946 H H    . ARG Bxp B 100 ? 26.506 48.311 46.485 1    69.325  ? 100 B 1 c
ATOM 2947 H HA   . ARG Bxp B 100 ? 28.319 48.66  48.528 1    66.382  ? 100 B 1 c
ATOM 2948 H HB3  . ARG Bxp B 100 ? 26.909 50.445 49.162 1    66.015  ? 100 B 1 c
ATOM 2949 H HB2  . ARG Bxp B 100 ? 25.824 49.981 48.1   1    65.84   ? 100 B 1 c
ATOM 2950 H HG3  . ARG Bxp B 100 ? 27.176 50.558 46.33  1    69.608  ? 100 B 1 c
ATOM 2951 H HG2  . ARG Bxp B 100 ? 28.443 50.729 47.278 1    69.617  ? 100 B 1 c
ATOM 2952 H HD3  . ARG Bxp B 100 ? 26.217 52.476 47.126 1    76.472  ? 100 B 1 c
ATOM 2953 H HD2  . ARG Bxp B 100 ? 27.707 52.836 46.749 1    76.372  ? 100 B 1 c
ATOM 2954 H HE   . ARG Bxp B 100 ? 28.199 53.001 48.976 1    79.166  ? 100 B 1 c
ATOM 2955 H HH11 . ARG Bxp B 100 ? 25.029 51.876 49.101 1    84.216  ? 100 B 1 c
ATOM 2956 H HH12 . ARG Bxp B 100 ? 24.508 53.21  49.638 1    85.104  ? 100 B 1 c
ATOM 2957 H HH21 . ARG Bxp B 100 ? 27.471 54.167 50.834 1    70.148  ? 100 B 1 c
ATOM 2958 H HH22 . ARG Bxp B 100 ? 26.134 53.704 51.427 1    70.094  ? 100 B 1 c
ATOM 2959 N N    . LEU Bxp B 101 ? 27.488 47.217 50.366 1    64.802  ? 101 B 1 .
ATOM 2960 C CA   . LEU Bxp B 101 ? 27.023 46.261 51.355 1    61.488  ? 101 B 1 .
ATOM 2961 C C    . LEU Bxp B 101 ? 27.326 46.711 52.788 1    67.274  ? 101 B 1 .
ATOM 2962 O O    . LEU Bxp B 101 ? 28.414 47.191 53.121 1    66.414  ? 101 B 1 .
ATOM 2963 C CB   . LEU Bxp B 101 ? 27.702 44.921 51.096 1    64.156  ? 101 B 1 .
ATOM 2964 C CG   . LEU Bxp B 101 ? 27.535 44.301 49.705 1    73.365  ? 101 B 1 .
ATOM 2965 C CD1  . LEU Bxp B 101 ? 28.113 42.884 49.718 1    81.856  ? 101 B 1 .
ATOM 2966 C CD2  . LEU Bxp B 101 ? 26.095 44.262 49.22  1    80.27   ? 101 B 1 .
ATOM 2967 H H    . LEU Bxp B 101 ? 28.371 47.455 50.377 1    64.454  ? 101 B 1 c
ATOM 2968 H HA   . LEU Bxp B 101 ? 26.044 46.154 51.255 1    63.883  ? 101 B 1 c
ATOM 2969 H HB3  . LEU Bxp B 101 ? 27.366 44.277 51.761 1    65.597  ? 101 B 1 c
ATOM 2970 H HB2  . LEU Bxp B 101 ? 28.666 45.03  51.268 1    65.532  ? 101 B 1 c
ATOM 2971 H HG   . LEU Bxp B 101 ? 28.061 44.84  49.063 1    74.215  ? 101 B 1 c
ATOM 2972 H HD11 . LEU Bxp B 101 ? 29.009 42.902 50.094 1    79.265  ? 101 B 1 c
ATOM 2973 H HD12 . LEU Bxp B 101 ? 28.15  42.54  48.81  1    79.259  ? 101 B 1 c
ATOM 2974 H HD13 . LEU Bxp B 101 ? 27.547 42.307 50.259 1    79.265  ? 101 B 1 c
ATOM 2975 H HD21 . LEU Bxp B 101 ? 25.884 45.091 48.76  1    78.064  ? 101 B 1 c
ATOM 2976 H HD22 . LEU Bxp B 101 ? 25.499 44.152 49.979 1    78.062  ? 101 B 1 c
ATOM 2977 H HD23 . LEU Bxp B 101 ? 25.978 43.516 48.607 1    78.154  ? 101 B 1 c
ATOM 2978 N N    . ALA Bxp B 102 ? 26.329 46.5   53.648 1    73.741  ? 102 B 1 .
ATOM 2979 C CA   . ALA Bxp B 102 ? 26.519 46.409 55.085 1    69.137  ? 102 B 1 .
ATOM 2980 C C    . ALA Bxp B 102 ? 26.541 44.937 55.481 1    59.658  ? 102 B 1 .
ATOM 2981 O O    . ALA Bxp B 102 ? 25.767 44.133 54.962 1    48.558  ? 102 B 1 .
ATOM 2982 C CB   . ALA Bxp B 102 ? 25.397 47.138 55.781 1    74.45   ? 102 B 1 .
ATOM 2983 H H    . ALA Bxp B 102 ? 25.48  46.412 53.321 1    70.981  ? 102 B 1 c
ATOM 2984 H HA   . ALA Bxp B 102 ? 27.392 46.824 55.324 1    68.82   ? 102 B 1 c
ATOM 2985 H HB3  . ALA Bxp B 102 ? 25.633 47.295 56.71  1    72.432  ? 102 B 1 c
ATOM 2986 H HB2  . ALA Bxp B 102 ? 24.586 46.603 55.743 1    72.559  ? 102 B 1 c
ATOM 2987 H HB1  . ALA Bxp B 102 ? 25.239 47.989 55.341 1    72.209  ? 102 B 1 c
ATOM 2988 N N    . SER Bxp B 103 ? 27.445 44.589 56.396 1    61.483  ? 103 B 1 .
ATOM 2989 C CA   . SER Bxp B 103 ? 27.587 43.207 56.833 1    62.595  ? 103 B 1 .
ATOM 2990 C C    . SER Bxp B 103 ? 27.585 43.123 58.356 1    54.639  ? 103 B 1 .
ATOM 2991 O O    . SER Bxp B 103 ? 27.784 44.128 59.047 1    43.699  ? 103 B 1 .
ATOM 2992 C CB   . SER Bxp B 103 ? 28.834 42.546 56.259 1    63.127  ? 103 B 1 .
ATOM 2993 O OG   . SER Bxp B 103 ? 30.034 43.121 56.773 1    57.408  ? 103 B 1 .
ATOM 2994 H H    . SER Bxp B 103 ? 27.988 45.227 56.763 1    61.401  ? 103 B 1 c
ATOM 2995 H HA   . SER Bxp B 103 ? 26.8   42.703 56.506 1    60.763  ? 103 B 1 c
ATOM 2996 H HB3  . SER Bxp B 103 ? 28.825 42.637 55.287 1    61.577  ? 103 B 1 c
ATOM 2997 H HB2  . SER Bxp B 103 ? 28.817 41.593 56.471 1    61.502  ? 103 B 1 c
ATOM 2998 H HG   . SER Bxp B 103 ? 30.561 42.623 56.439 0    57.59   ? 103 B 1 c
ATOM 2999 N N    . GLY Bxp B 104 ? 27.379 41.886 58.834 1    47.406  ? 104 B 1 .
ATOM 3000 C CA   . GLY Bxp B 104 ? 27.331 41.586 60.252 1    44.781  ? 104 B 1 .
ATOM 3001 C C    . GLY Bxp B 104 ? 27.414 40.083 60.477 1    41.697  ? 104 B 1 .
ATOM 3002 O O    . GLY Bxp B 104 ? 26.462 39.388 60.18  1    43.621  ? 104 B 1 .
ATOM 3003 H H    . GLY Bxp B 104 ? 27.263 41.201 58.241 1    48.687  ? 104 B 1 c
ATOM 3004 H HA3  . GLY Bxp B 104 ? 26.489 41.931 60.628 1    44.756  ? 104 B 1 c
ATOM 3005 H HA2  . GLY Bxp B 104 ? 28.08  42.036 60.708 1    44.703  ? 104 B 1 c
ATOM 3006 N N    . VAL Bxp B 105 ? 28.54  39.587 60.996 1    39.655  ? 105 B 1 .
ATOM 3007 C CA   . VAL Bxp B 105 ? 28.725 38.155 61.159 1    40.017  ? 105 B 1 .
ATOM 3008 C C    . VAL Bxp B 105 ? 27.784 37.647 62.24  1    38.204  ? 105 B 1 .
ATOM 3009 O O    . VAL Bxp B 105 ? 27.67  38.238 63.316 1    31.463  ? 105 B 1 .
ATOM 3010 C CB   . VAL Bxp B 105 ? 30.169 37.759 61.502 1    44.788  ? 105 B 1 .
ATOM 3011 C CG1  . VAL Bxp B 105 ? 30.3   36.267 61.818 1    43.247  ? 105 B 1 .
ATOM 3012 C CG2  . VAL Bxp B 105 ? 31.12  38.19  60.392 1    48.04   ? 105 B 1 .
ATOM 3013 H H    . VAL Bxp B 105 ? 29.207 40.154 61.258 1    40.39   ? 105 B 1 c
ATOM 3014 H HA   . VAL Bxp B 105 ? 28.486 37.724 60.316 1    40.5    ? 105 B 1 c
ATOM 3015 H HB   . VAL Bxp B 105 ? 30.419 38.257 62.316 1    44.15   ? 105 B 1 c
ATOM 3016 H HG11 . VAL Bxp B 105 ? 29.701 35.76  61.246 1    43.749  ? 105 B 1 c
ATOM 3017 H HG12 . VAL Bxp B 105 ? 30.067 36.11  62.749 1    43.687  ? 105 B 1 c
ATOM 3018 H HG13 . VAL Bxp B 105 ? 31.215 35.981 61.662 1    43.746  ? 105 B 1 c
ATOM 3019 H HG21 . VAL Bxp B 105 ? 32.017 37.87  60.589 1    47.012  ? 105 B 1 c
ATOM 3020 H HG22 . VAL Bxp B 105 ? 31.13  39.159 60.33  1    46.96   ? 105 B 1 c
ATOM 3021 H HG23 . VAL Bxp B 105 ? 30.823 37.815 59.546 1    47.031  ? 105 B 1 c
ATOM 3022 N N    . ILE Bxp B 106 ? 27.132 36.527 61.914 1    43.044  ? 106 B 1 .
ATOM 3023 C CA   . ILE Bxp B 106 ? 26.113 35.947 62.771 1    46.84   ? 106 B 1 .
ATOM 3024 C C    . ILE Bxp B 106 ? 26.817 35.292 63.949 1    45.887  ? 106 B 1 .
ATOM 3025 O O    . ILE Bxp B 106 ? 27.557 34.327 63.759 1    46.081  ? 106 B 1 .
ATOM 3026 C CB   . ILE Bxp B 106 ? 25.218 34.963 61.99  1    46.194  ? 106 B 1 .
ATOM 3027 C CG1  . ILE Bxp B 106 ? 24.409 35.701 60.916 1    48.627  ? 106 B 1 .
ATOM 3028 C CG2  . ILE Bxp B 106 ? 24.316 34.169 62.937 1    44.778  ? 106 B 1 .
ATOM 3029 C CD1  . ILE Bxp B 106 ? 23.735 34.792 59.903 1    50.287  ? 106 B 1 .
ATOM 3030 H H    . ILE Bxp B 106 ? 27.333 36.106 61.129 1    42.664  ? 106 B 1 c
ATOM 3031 H HA   . ILE Bxp B 106 ? 25.548 36.67  63.107 1    45.706  ? 106 B 1 c
ATOM 3032 H HB   . ILE Bxp B 106 ? 25.805 34.327 61.534 1    46.462  ? 106 B 1 c
ATOM 3033 H HG12 . ILE Bxp B 106 ? 25.006 36.313 60.438 1    48.406  ? 106 B 1 c
ATOM 3034 H HG13 . ILE Bxp B 106 ? 23.723 36.241 61.358 1    48.43   ? 106 B 1 c
ATOM 3035 H HG21 . ILE Bxp B 106 ? 23.55  33.824 62.449 1    45.281  ? 106 B 1 c
ATOM 3036 H HG22 . ILE Bxp B 106 ? 24.006 34.748 63.653 1    45.232  ? 106 B 1 c
ATOM 3037 H HG23 . ILE Bxp B 106 ? 24.815 33.426 63.316 1    45.261  ? 106 B 1 c
ATOM 3038 H HD11 . ILE Bxp B 106 ? 24.392 34.178 59.526 1    49.771  ? 106 B 1 c
ATOM 3039 H HD12 . ILE Bxp B 106 ? 23.353 35.334 59.186 1    49.78   ? 106 B 1 c
ATOM 3040 H HD13 . ILE Bxp B 106 ? 23.024 34.282 60.334 1    49.753  ? 106 B 1 c
ATOM 3041 N N    . GLY Bxp B 107 ? 26.564 35.843 65.146 1    44.086  ? 107 B 1 .
ATOM 3042 C CA   . GLY Bxp B 107 ? 27.105 35.32  66.387 1    43.151  ? 107 B 1 .
ATOM 3043 C C    . GLY Bxp B 107 ? 26.048 34.501 67.111 1    41.056  ? 107 B 1 .
ATOM 3044 O O    . GLY Bxp B 107 ? 24.881 34.492 66.727 1    38.031  ? 107 B 1 .
ATOM 3045 H H    . GLY Bxp B 107 ? 26.028 36.582 65.186 1    44.322  ? 107 B 1 c
ATOM 3046 H HA3  . GLY Bxp B 107 ? 27.393 36.07  66.959 1    42.899  ? 107 B 1 c
ATOM 3047 H HA2  . GLY Bxp B 107 ? 27.891 34.757 66.196 1    42.926  ? 107 B 1 c
ATOM 3048 N N    . ILE Bxp B 108 ? 26.474 33.813 68.164 1    43.024  ? 108 B 1 .
ATOM 3049 C CA   . ILE Bxp B 108 ? 25.561 33.008 68.954 1    48.279  ? 108 B 1 .
ATOM 3050 C C    . ILE Bxp B 108 ? 25.121 33.863 70.134 1    53.604  ? 108 B 1 .
ATOM 3051 O O    . ILE Bxp B 108 ? 25.931 34.614 70.68  1    57.47   ? 108 B 1 .
ATOM 3052 C CB   . ILE Bxp B 108 ? 26.22  31.698 69.418 1    52.329  ? 108 B 1 .
ATOM 3053 C CG1  . ILE Bxp B 108 ? 26.855 30.925 68.246 1    61.164  ? 108 B 1 .
ATOM 3054 C CG2  . ILE Bxp B 108 ? 25.215 30.839 70.181 1    49.266  ? 108 B 1 .
ATOM 3055 C CD1  . ILE Bxp B 108 ? 28.011 30.015 68.641 1    66.658  ? 108 B 1 .
ATOM 3056 H H    . ILE Bxp B 108 ? 27.356 33.842 68.399 1    43.665  ? 108 B 1 c
ATOM 3057 H HA   . ILE Bxp B 108 ? 24.779 32.789 68.411 1    48.804  ? 108 B 1 c
ATOM 3058 H HB   . ILE Bxp B 108 ? 26.94  31.934 70.037 1    52.478  ? 108 B 1 c
ATOM 3059 H HG12 . ILE Bxp B 108 ? 27.176 31.567 67.581 1    59.987  ? 108 B 1 c
ATOM 3060 H HG13 . ILE Bxp B 108 ? 26.16  30.381 67.822 1    60.013  ? 108 B 1 c
ATOM 3061 H HG21 . ILE Bxp B 108 ? 25.496 29.908 70.156 1    50.206  ? 108 B 1 c
ATOM 3062 H HG22 . ILE Bxp B 108 ? 24.337 30.921 69.772 1    50.144  ? 108 B 1 c
ATOM 3063 H HG23 . ILE Bxp B 108 ? 25.169 31.135 71.106 1    50.172  ? 108 B 1 c
ATOM 3064 H HD11 . ILE Bxp B 108 ? 28.846 30.519 68.626 1    64.992  ? 108 B 1 c
ATOM 3065 H HD12 . ILE Bxp B 108 ? 28.069 29.271 68.013 1    64.992  ? 108 B 1 c
ATOM 3066 H HD13 . ILE Bxp B 108 ? 27.859 29.668 69.54  1    64.992  ? 108 B 1 c
ATOM 3067 N N    . ALA Bxp B 109 ? 23.846 33.721 70.525 1    56.344  ? 109 B 1 .
ATOM 3068 C CA   . ALA Bxp B 109 ? 23.248 34.552 71.563 1    55.54   ? 109 B 1 .
ATOM 3069 C C    . ALA Bxp B 109 ? 23.299 33.841 72.917 1    57.985  ? 109 B 1 .
ATOM 3070 O O    . ALA Bxp B 109 ? 24.033 34.273 73.802 1    52.121  ? 109 B 1 .
ATOM 3071 C CB   . ALA Bxp B 109 ? 21.838 34.937 71.173 1    52.516  ? 109 B 1 .
ATOM 3072 H H    . ALA Bxp B 109 ? 23.33  33.079 70.13  1    55.37   ? 109 B 1 c
ATOM 3073 H HA   . ALA Bxp B 109 ? 23.79  35.385 71.638 1    55.539  ? 109 B 1 c
ATOM 3074 H HB3  . ALA Bxp B 109 ? 21.393 35.359 71.927 1    53.362  ? 109 B 1 c
ATOM 3075 H HB2  . ALA Bxp B 109 ? 21.344 34.145 70.911 1    53.229  ? 109 B 1 c
ATOM 3076 H HB1  . ALA Bxp B 109 ? 21.865 35.558 70.427 1    53.274  ? 109 B 1 c
ATOM 3077 N N    . GLN Bxp B 110 ? 22.55  32.733 73.044 1    65.635  ? 110 B 1 .
ATOM 3078 C CA   . GLN Bxp B 110 ? 22.397 31.99  74.292 1    69.244  ? 110 B 1 .
ATOM 3079 C C    . GLN Bxp B 110 ? 21.685 30.65  73.974 1    63.723  ? 110 B 1 .
ATOM 3080 O O    . GLN Bxp B 110 ? 20.54  30.446 74.475 1    61.524  ? 110 B 1 .
ATOM 3081 C CB   . GLN Bxp B 110 ? 21.643 32.87  75.302 1    75.572  ? 110 B 1 .
ATOM 3082 C CG   . GLN Bxp B 110 ? 21.523 32.313 76.72  1    74.929  ? 110 B 1 .
ATOM 3083 C CD   . GLN Bxp B 110 ? 22.263 33.125 77.771 1    79.407  ? 110 B 1 .
ATOM 3084 O OE1  . GLN Bxp B 110 ? 22.579 34.305 77.578 1    88.987  ? 110 B 1 .
ATOM 3085 N NE2  . GLN Bxp B 110 ? 22.52  32.521 78.925 1    79.126  ? 110 B 1 .
ATOM 3086 O OXT  . GLN Bxp B 110 ? 22.286 29.858 73.218 1    52.253  ? 110 B 1 .
ATOM 3087 H H    . GLN Bxp B 110 ? 22.113 32.421 72.304 1    64.26   ? 110 B 1 c
ATOM 3088 H HA   . GLN Bxp B 110 ? 23.3   31.793 74.649 1    68.587  ? 110 B 1 c
ATOM 3089 H HB3  . GLN Bxp B 110 ? 20.744 33.03  74.956 1    73.151  ? 110 B 1 c
ATOM 3090 H HB2  . GLN Bxp B 110 ? 22.092 33.738 75.345 1    73.676  ? 110 B 1 c
ATOM 3091 H HG3  . GLN Bxp B 110 ? 21.873 31.397 76.735 1    75.925  ? 110 B 1 c
ATOM 3092 H HG2  . GLN Bxp B 110 ? 20.576 32.269 76.964 1    75.672  ? 110 B 1 c
ATOM 3093 H HE21 . GLN Bxp B 110 ? 22.84  32.99  79.608 1    79.054  ? 110 B 1 c
ATOM 3094 H HE22 . GLN Bxp B 110 ? 22.372 31.65  79.014 1    79.12   ? 110 B 1 c




data_ALA
_chem_comp.id                     ALA
_chem_comp.group                  peptide

loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
ALA N   N NT3 1
ALA CA  C CH1 0
ALA C   C C   0
ALA O   O O   0
ALA CB  C CH3 0
ALA OXT O OC  -1
ALA H   H H   0
ALA H2  H H   0
ALA H3  H H   0
ALA HA  H H   0
ALA HB3 H H   0
ALA HB2 H H   0
ALA HB1 H H   0

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.aromatic
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_nucleus
_chem_comp_bond.value_dist_nucleus_esd
ALA N  CA  single n 1.483 0.01   1.483 0.01
ALA CA C   single n 1.531 0.01   1.531 0.01
ALA CA CB  single n 1.513 0.0158 1.513 0.0158
ALA C  O   double n 1.251 0.0183 1.251 0.0183
ALA C  OXT single n 1.251 0.0183 1.251 0.0183
ALA N  H   single n 0.902 0.0102 1.018 0.052
ALA N  H2  single n 0.902 0.0102 1.018 0.052
ALA N  H3  single n 0.902 0.0102 1.018 0.052
ALA CA HA  single n 0.997 0.02   1.092 0.01
ALA CB HB3 single n 0.972 0.0148 1.092 0.01
ALA CB HB2 single n 0.972 0.0148 1.092 0.01
ALA CB HB1 single n 0.972 0.0148 1.092 0.01

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
ALA CA  N  H   109.611 2.03
ALA CA  N  H2  109.611 2.03
ALA CA  N  H3  109.611 2.03
ALA H   N  H2  109.032 3
ALA H   N  H3  109.032 3
ALA H2  N  H3  109.032 3
ALA N   CA C   109.72  1.5
ALA N   CA CB  109.927 1.5
ALA N   CA HA  108.247 1.5
ALA C   CA CB  111.515 1.5
ALA C   CA HA  108.267 1.5
ALA CB  CA HA  109.172 1.57
ALA CA  C  O   117.191 2.33
ALA CA  C  OXT 117.191 2.33
ALA O   C  OXT 125.618 1.5
ALA CA  CB HB3 109.742 1.5
ALA CA  CB HB2 109.742 1.5
ALA CA  CB HB1 109.742 1.5
ALA HB3 CB HB2 109.365 1.6
ALA HB3 CB HB1 109.365 1.6
ALA HB2 CB HB1 109.365 1.6

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
ALA hh1       N CA CB HB3 180 10 3
ALA sp3_sp3_1 C CA N  H   180 10 3
ALA sp2_sp3_1 O C  CA N   0   10 6

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
ALA chir_1 CA N C CB positive

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
ALA plan-1 C   0.02
ALA plan-1 CA  0.02
ALA plan-1 O   0.02
ALA plan-1 OXT 0.02

data_THR
_chem_comp.id                     THR
_chem_comp.group                  peptide

loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
THR N    N NT3 1
THR CA   C CH1 0
THR C    C C   0
THR O    O O   0
THR CB   C CH1 0
THR OG1  O OH1 0
THR CG2  C CH3 0
THR OXT  O OC  -1
THR H    H H   0
THR H2   H H   0
THR H3   H H   0
THR HA   H H   0
THR HB   H H   0
THR HG1  H H   0
THR HG21 H H   0
THR HG22 H H   0
THR HG23 H H   0

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.aromatic
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_nucleus
_chem_comp_bond.value_dist_nucleus_esd
THR N   CA   single n 1.48  0.0122 1.48  0.0122
THR CA  C    single n 1.515 0.0129 1.515 0.0129
THR CA  CB   single n 1.528 0.01   1.528 0.01
THR C   O    double n 1.251 0.0183 1.251 0.0183
THR C   OXT  single n 1.251 0.0183 1.251 0.0183
THR CB  OG1  single n 1.424 0.01   1.424 0.01
THR CB  CG2  single n 1.518 0.01   1.518 0.01
THR N   H    single n 0.902 0.0102 1.018 0.052
THR N   H2   single n 0.902 0.0102 1.018 0.052
THR N   H3   single n 0.902 0.0102 1.018 0.052
THR CA  HA   single n 0.982 0.02   1.092 0.01
THR CB  HB   single n 0.987 0.01   1.092 0.01
THR OG1 HG1  single n 0.864 0.02   0.972 0.018
THR CG2 HG21 single n 0.972 0.0156 1.092 0.01
THR CG2 HG22 single n 0.972 0.0156 1.092 0.01
THR CG2 HG23 single n 0.972 0.0156 1.092 0.01

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
THR CA   N   H    109.577 1.5
THR CA   N   H2   109.577 1.5
THR CA   N   H3   109.577 1.5
THR H    N   H2   109.032 3
THR H    N   H3   109.032 3
THR H2   N   H3   109.032 3
THR N    CA  C    109.121 1.5
THR N    CA  CB   109.645 1.84
THR N    CA  HA   108.639 1.5
THR C    CA  CB   111.778 1.58
THR C    CA  HA   109.055 1.5
THR CB   CA  HA   108.87  1.5
THR CA   C   O    117.098 1.5
THR CA   C   OXT  117.098 1.5
THR O    C   OXT  125.804 1.5
THR CA   CB  OG1  105.245 3
THR CA   CB  CG2  112.544 1.5
THR CA   CB  HB   109.595 2.39
THR OG1  CB  CG2  109.974 3
THR OG1  CB  HB   109.323 1.86
THR CG2  CB  HB   109.17  2.61
THR CB   OG1 HG1  109.544 3
THR CB   CG2 HG21 109.532 1.5
THR CB   CG2 HG22 109.532 1.5
THR CB   CG2 HG23 109.532 1.5
THR HG21 CG2 HG22 109.425 1.5
THR HG21 CG2 HG23 109.425 1.5
THR HG22 CG2 HG23 109.425 1.5

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
THR chi1      N  CA CB  CG2  -60 10 3
THR hh1       CA CB OG1 HG1  -60 10 3
THR hh2       CA CB CG2 HG23 -60 10 3
THR sp3_sp3_1 C  CA N   H    180 10 3
THR sp2_sp3_1 O  C  CA  N    0   10 6

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
THR chir_1 CA N   C  CB  positive
THR chir_2 CB OG1 CA CG2 negative

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
THR plan-1 C   0.02
THR plan-1 CA  0.02
THR plan-1 O   0.02
THR plan-1 OXT 0.02

data_LYS
_chem_comp.id                     LYS
_chem_comp.group                  peptide

loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
LYS N   N NT3 1
LYS CA  C CH1 0
LYS C   C C   0
LYS O   O O   0
LYS CB  C CH2 0
LYS CG  C CH2 0
LYS CD  C CH2 0
LYS CE  C CH2 0
LYS NZ  N NT3 1
LYS OXT O OC  -1
LYS H   H H   0
LYS H2  H H   0
LYS H3  H H   0
LYS HA  H H   0
LYS HB3 H H   0
LYS HB2 H H   0
LYS HG3 H H   0
LYS HG2 H H   0
LYS HD3 H H   0
LYS HD2 H H   0
LYS HE3 H H   0
LYS HE2 H H   0
LYS HZ1 H H   0
LYS HZ2 H H   0
LYS HZ3 H H   0

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.aromatic
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_nucleus
_chem_comp_bond.value_dist_nucleus_esd
LYS N  CA  single n 1.487 0.01   1.487 0.01
LYS CA C   single n 1.538 0.0113 1.538 0.0113
LYS CA CB  single n 1.533 0.01   1.533 0.01
LYS C  O   double n 1.251 0.0183 1.251 0.0183
LYS C  OXT single n 1.251 0.0183 1.251 0.0183
LYS CB CG  single n 1.523 0.0189 1.523 0.0189
LYS CG CD  single n 1.524 0.0122 1.524 0.0122
LYS CD CE  single n 1.496 0.02   1.496 0.02
LYS CE NZ  single n 1.465 0.013  1.465 0.013
LYS N  H   single n 0.902 0.0102 1.018 0.052
LYS N  H2  single n 0.902 0.0102 1.018 0.052
LYS N  H3  single n 0.902 0.0102 1.018 0.052
LYS CA HA  single n 0.991 0.02   1.092 0.01
LYS CB HB3 single n 0.981 0.0141 1.092 0.01
LYS CB HB2 single n 0.981 0.0141 1.092 0.01
LYS CG HG3 single n 0.982 0.0163 1.092 0.01
LYS CG HG2 single n 0.982 0.0163 1.092 0.01
LYS CD HD3 single n 0.982 0.0163 1.092 0.01
LYS CD HD2 single n 0.982 0.0163 1.092 0.01
LYS CE HE3 single n 0.974 0.0147 1.092 0.01
LYS CE HE2 single n 0.974 0.0147 1.092 0.01
LYS NZ HZ1 single n 0.906 0.02   1.018 0.052
LYS NZ HZ2 single n 0.906 0.02   1.018 0.052
LYS NZ HZ3 single n 0.906 0.02   1.018 0.052

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
LYS CA  N  H   109.99  3
LYS CA  N  H2  109.99  3
LYS CA  N  H3  109.99  3
LYS H   N  H2  109.032 3
LYS H   N  H3  109.032 3
LYS H2  N  H3  109.032 3
LYS N   CA C   109.258 1.5
LYS N   CA CB  110.44  2.46
LYS N   CA HA  108.387 1.58
LYS C   CA CB  111.059 3
LYS C   CA HA  108.774 1.79
LYS CB  CA HA  109.08  2.33
LYS CA  C  O   117.148 1.6
LYS CA  C  OXT 117.148 1.6
LYS O   C  OXT 125.704 1.5
LYS CA  CB CG  115.148 2.35
LYS CA  CB HB3 108.677 1.74
LYS CA  CB HB2 108.677 1.74
LYS CG  CB HB3 108.413 1.5
LYS CG  CB HB2 108.413 1.5
LYS HB3 CB HB2 107.655 1.5
LYS CB  CG CD  113.403 3
LYS CB  CG HG3 108.381 1.5
LYS CB  CG HG2 108.381 1.5
LYS CD  CG HG3 108.819 1.5
LYS CD  CG HG2 108.819 1.5
LYS HG3 CG HG2 107.566 1.82
LYS CG  CD CE  112.541 3
LYS CG  CD HD3 108.993 1.92
LYS CG  CD HD2 108.993 1.92
LYS CE  CD HD3 109.016 1.5
LYS CE  CD HD2 109.016 1.5
LYS HD3 CD HD2 107.958 2.23
LYS CD  CE NZ  111.716 3
LYS CD  CE HE3 109.468 2.65
LYS CD  CE HE2 109.468 2.65
LYS NZ  CE HE3 108.972 2.23
LYS NZ  CE HE2 108.972 2.23
LYS HE3 CE HE2 108.144 2.57
LYS CE  NZ HZ1 109.659 3
LYS CE  NZ HZ2 109.659 3
LYS CE  NZ HZ3 109.659 3
LYS HZ1 NZ HZ2 109.089 3
LYS HZ1 NZ HZ3 109.089 3
LYS HZ2 NZ HZ3 109.089 3

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
LYS chi1      N  CA CB CG  -60 10 3
LYS chi2      CA CB CG CD  180 10 3
LYS chi3      CB CG CD CE  180 10 3
LYS chi4      CG CD CE NZ  180 10 3
LYS hh1       CD CE NZ HZ3 180 10 3
LYS sp3_sp3_1 C  CA N  H   180 10 3
LYS sp2_sp3_1 O  C  CA N   0   10 6

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
LYS chir_1 CA N C CB positive

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
LYS plan-1 C   0.02
LYS plan-1 CA  0.02
LYS plan-1 O   0.02
LYS plan-1 OXT 0.02

data_VAL
_chem_comp.id                     VAL
_chem_comp.group                  peptide

loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
VAL N    N NT3 1
VAL CA   C CH1 0
VAL C    C C   0
VAL O    O O   0
VAL CB   C CH1 0
VAL CG1  C CH3 0
VAL CG2  C CH3 0
VAL OXT  O OC  -1
VAL H    H H   0
VAL H2   H H   0
VAL H3   H H   0
VAL HA   H H   0
VAL HB   H H   0
VAL HG11 H H   0
VAL HG12 H H   0
VAL HG13 H H   0
VAL HG21 H H   0
VAL HG22 H H   0
VAL HG23 H H   0

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.aromatic
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_nucleus
_chem_comp_bond.value_dist_nucleus_esd
VAL N   CA   single n 1.495 0.01   1.495 0.01
VAL CA  C    single n 1.538 0.01   1.538 0.01
VAL CA  CB   single n 1.541 0.0101 1.541 0.0101
VAL C   O    double n 1.251 0.0183 1.251 0.0183
VAL C   OXT  single n 1.251 0.0183 1.251 0.0183
VAL CB  CG1  single n 1.524 0.0131 1.524 0.0131
VAL CB  CG2  single n 1.524 0.0131 1.524 0.0131
VAL N   H    single n 0.902 0.0102 1.018 0.052
VAL N   H2   single n 0.902 0.0102 1.018 0.052
VAL N   H3   single n 0.902 0.0102 1.018 0.052
VAL CA  HA   single n 0.977 0.02   1.092 0.01
VAL CB  HB   single n 0.986 0.0184 1.092 0.01
VAL CG1 HG11 single n 0.972 0.0156 1.092 0.01
VAL CG1 HG12 single n 0.972 0.0156 1.092 0.01
VAL CG1 HG13 single n 0.972 0.0156 1.092 0.01
VAL CG2 HG21 single n 0.972 0.0156 1.092 0.01
VAL CG2 HG22 single n 0.972 0.0156 1.092 0.01
VAL CG2 HG23 single n 0.972 0.0156 1.092 0.01

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
VAL CA   N   H    109.99  2.8
VAL CA   N   H2   109.99  2.8
VAL CA   N   H3   109.99  2.8
VAL H    N   H2   109.032 3
VAL H    N   H3   109.032 3
VAL H2   N   H3   109.032 3
VAL N    CA  C    108.738 1.5
VAL N    CA  CB   111.627 2.88
VAL N    CA  HA   108.328 1.5
VAL C    CA  CB   111.231 1.5
VAL C    CA  HA   108.55  1.5
VAL CB   CA  HA   108.536 1.5
VAL CA   C   O    117.155 1.5
VAL CA   C   OXT  117.155 1.5
VAL O    C   OXT  125.69  1.5
VAL CA   CB  CG1  111.834 1.5
VAL CA   CB  CG2  111.834 1.5
VAL CA   CB  HB   107.069 1.5
VAL CG1  CB  CG2  110.7   1.76
VAL CG1  CB  HB   107.681 2.06
VAL CG2  CB  HB   107.681 2.06
VAL CB   CG1 HG11 109.51  1.5
VAL CB   CG1 HG12 109.51  1.5
VAL CB   CG1 HG13 109.51  1.5
VAL HG11 CG1 HG12 109.39  1.5
VAL HG11 CG1 HG13 109.39  1.5
VAL HG12 CG1 HG13 109.39  1.5
VAL CB   CG2 HG21 109.51  1.5
VAL CB   CG2 HG22 109.51  1.5
VAL CB   CG2 HG23 109.51  1.5
VAL HG21 CG2 HG22 109.39  1.5
VAL HG21 CG2 HG23 109.39  1.5
VAL HG22 CG2 HG23 109.39  1.5

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
VAL chi1      N  CA CB  CG2  -60 10 3
VAL hh1       CA CB CG1 HG13 180 10 3
VAL hh2       CA CB CG2 HG23 -60 10 3
VAL sp3_sp3_1 C  CA N   H    180 10 3
VAL sp2_sp3_1 O  C  CA  N    0   10 6

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
VAL chir_1 CA N  C   CB  positive
VAL chir_2 CB CA CG1 CG2 both

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
VAL plan-1 C   0.02
VAL plan-1 CA  0.02
VAL plan-1 O   0.02
VAL plan-1 OXT 0.02

data_LEU
_chem_comp.id                     LEU
_chem_comp.group                  peptide

loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
LEU N    N NT3 1
LEU CA   C CH1 0
LEU C    C C   0
LEU O    O O   0
LEU CB   C CH2 0
LEU CG   C CH1 0
LEU CD1  C CH3 0
LEU CD2  C CH3 0
LEU OXT  O OC  -1
LEU H    H H   0
LEU H2   H H   0
LEU H3   H H   0
LEU HA   H H   0
LEU HB3  H H   0
LEU HB2  H H   0
LEU HG   H H   0
LEU HD11 H H   0
LEU HD12 H H   0
LEU HD13 H H   0
LEU HD21 H H   0
LEU HD22 H H   0
LEU HD23 H H   0

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.aromatic
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_nucleus
_chem_comp_bond.value_dist_nucleus_esd
LEU N   CA   single n 1.487 0.01   1.487 0.01
LEU CA  C    single n 1.538 0.0113 1.538 0.0113
LEU CA  CB   single n 1.528 0.01   1.528 0.01
LEU C   O    double n 1.251 0.0183 1.251 0.0183
LEU C   OXT  single n 1.251 0.0183 1.251 0.0183
LEU CB  CG   single n 1.532 0.01   1.532 0.01
LEU CG  CD1  single n 1.519 0.02   1.519 0.02
LEU CG  CD2  single n 1.519 0.02   1.519 0.02
LEU N   H    single n 0.902 0.0102 1.018 0.052
LEU N   H2   single n 0.902 0.0102 1.018 0.052
LEU N   H3   single n 0.902 0.0102 1.018 0.052
LEU CA  HA   single n 0.991 0.02   1.092 0.01
LEU CB  HB3  single n 0.985 0.0129 1.092 0.01
LEU CB  HB2  single n 0.985 0.0129 1.092 0.01
LEU CG  HG   single n 0.992 0.0164 1.092 0.01
LEU CD1 HD11 single n 0.972 0.0156 1.092 0.01
LEU CD1 HD12 single n 0.972 0.0156 1.092 0.01
LEU CD1 HD13 single n 0.972 0.0156 1.092 0.01
LEU CD2 HD21 single n 0.972 0.0156 1.092 0.01
LEU CD2 HD22 single n 0.972 0.0156 1.092 0.01
LEU CD2 HD23 single n 0.972 0.0156 1.092 0.01

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
LEU CA   N   H    109.99  3
LEU CA   N   H2   109.99  3
LEU CA   N   H3   109.99  3
LEU H    N   H2   109.032 3
LEU H    N   H3   109.032 3
LEU H2   N   H3   109.032 3
LEU N    CA  C    109.258 1.5
LEU N    CA  CB   109.859 2.63
LEU N    CA  HA   108.387 1.58
LEU C    CA  CB   111.627 1.5
LEU C    CA  HA   108.774 1.79
LEU CB   CA  HA   109.261 1.5
LEU CA   C   O    117.148 1.6
LEU CA   C   OXT  117.148 1.6
LEU O    C   OXT  125.704 1.5
LEU CA   CB  CG   115.973 1.5
LEU CA   CB  HB3  108.172 1.5
LEU CA   CB  HB2  108.172 1.5
LEU CG   CB  HB3  108.39  1.5
LEU CG   CB  HB2  108.39  1.5
LEU HB3  CB  HB2  107.673 3
LEU CB   CG  CD1  110.898 3
LEU CB   CG  CD2  110.898 3
LEU CB   CG  HG   108.09  1.5
LEU CD1  CG  CD2  110.647 1.82
LEU CD1  CG  HG   107.962 1.81
LEU CD2  CG  HG   107.962 1.81
LEU CG   CD1 HD11 109.527 1.5
LEU CG   CD1 HD12 109.527 1.5
LEU CG   CD1 HD13 109.527 1.5
LEU HD11 CD1 HD12 109.39  1.5
LEU HD11 CD1 HD13 109.39  1.5
LEU HD12 CD1 HD13 109.39  1.5
LEU CG   CD2 HD21 109.527 1.5
LEU CG   CD2 HD22 109.527 1.5
LEU CG   CD2 HD23 109.527 1.5
LEU HD21 CD2 HD22 109.39  1.5
LEU HD21 CD2 HD23 109.39  1.5
LEU HD22 CD2 HD23 109.39  1.5

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
LEU chi1      N  CA CB  CG   -60 10 3
LEU chi2      CA CB CG  CD1  180 10 3
LEU hh1       CB CG CD1 HD13 60  10 3
LEU hh2       CB CG CD2 HD23 180 10 3
LEU sp3_sp3_1 C  CA N   H    180 10 3
LEU sp2_sp3_1 O  C  CA  N    0   10 6

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
LEU chir_1 CA N  C   CB  positive
LEU chir_2 CG CB CD1 CD2 both

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
LEU plan-1 C   0.02
LEU plan-1 CA  0.02
LEU plan-1 O   0.02
LEU plan-1 OXT 0.02

data_GLY
_chem_comp.id                     GLY
_chem_comp.group                  peptide

loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
GLY N   N NT3 1
GLY CA  C CH2 0
GLY C   C C   0
GLY O   O O   0
GLY OXT O OC  -1
GLY H   H H   0
GLY H2  H H   0
GLY H3  H H   0
GLY HA3 H H   0
GLY HA2 H H   0

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.aromatic
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_nucleus
_chem_comp_bond.value_dist_nucleus_esd
GLY N  CA  single n 1.476 0.0106 1.476 0.0106
GLY CA C   single n 1.517 0.0121 1.517 0.0121
GLY C  O   double n 1.249 0.0161 1.249 0.0161
GLY C  OXT single n 1.249 0.0161 1.249 0.0161
GLY N  H   single n 0.905 0.02   1.018 0.052
GLY N  H2  single n 0.905 0.02   1.018 0.052
GLY N  H3  single n 0.905 0.02   1.018 0.052
GLY CA HA3 single n 0.986 0.02   1.092 0.01
GLY CA HA2 single n 0.986 0.02   1.092 0.01

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
GLY CA  N  H   110.151 2.94
GLY CA  N  H2  110.151 2.94
GLY CA  N  H3  110.151 2.94
GLY H   N  H2  109.089 3
GLY H   N  H3  109.089 3
GLY H2  N  H3  109.089 3
GLY N   CA C   111.292 1.5
GLY N   CA HA3 109.172 1.5
GLY N   CA HA2 109.172 1.5
GLY C   CA HA3 109.62  1.5
GLY C   CA HA2 109.62  1.5
GLY HA3 CA HA2 108.054 1.5
GLY CA  C  O   117.08  1.5
GLY CA  C  OXT 117.08  1.5
GLY O   C  OXT 125.839 1.5

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
GLY sp3_sp3_1 C CA N  H   180 10 3
GLY sp2_sp3_1 O C  CA HA3 0   10 6

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
GLY plan-1 C   0.02
GLY plan-1 CA  0.02
GLY plan-1 O   0.02
GLY plan-1 OXT 0.02

data_ASP
_chem_comp.id                     ASP
_chem_comp.group                  peptide

loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
ASP N   N NT3 1
ASP CA  C CH1 0
ASP C   C C   0
ASP O   O O   0
ASP CB  C CH2 0
ASP CG  C C   0
ASP OD1 O O   0
ASP OD2 O OC  -1
ASP OXT O OC  -1
ASP H   H H   0
ASP H2  H H   0
ASP H3  H H   0
ASP HA  H H   0
ASP HB3 H H   0
ASP HB2 H H   0

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.aromatic
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_nucleus
_chem_comp_bond.value_dist_nucleus_esd
ASP N  CA  single n 1.49  0.01   1.49  0.01
ASP CA C   single n 1.533 0.01   1.533 0.01
ASP CA CB  single n 1.521 0.01   1.521 0.01
ASP C  O   double n 1.251 0.0183 1.251 0.0183
ASP C  OXT single n 1.251 0.0183 1.251 0.0183
ASP CB CG  single n 1.522 0.01   1.522 0.01
ASP CG OD1 double n 1.249 0.0161 1.249 0.0161
ASP CG OD2 single n 1.249 0.0161 1.249 0.0161
ASP N  H   single n 0.902 0.0102 1.018 0.052
ASP N  H2  single n 0.902 0.0102 1.018 0.052
ASP N  H3  single n 0.902 0.0102 1.018 0.052
ASP CA HA  single n 0.984 0.02   1.092 0.01
ASP CB HB3 single n 0.98  0.0165 1.092 0.01
ASP CB HB2 single n 0.98  0.0165 1.092 0.01

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
ASP CA  N  H   109.99  3
ASP CA  N  H2  109.99  3
ASP CA  N  H3  109.99  3
ASP H   N  H2  109.032 3
ASP H   N  H3  109.032 3
ASP H2  N  H3  109.032 3
ASP N   CA C   109.258 1.5
ASP N   CA CB  111.4   1.5
ASP N   CA HA  108.387 1.58
ASP C   CA CB  112.421 3
ASP C   CA HA  108.774 1.79
ASP CB  CA HA  108.472 2.65
ASP CA  C  O   117.148 1.6
ASP CA  C  OXT 117.148 1.6
ASP O   C  OXT 125.704 1.5
ASP CA  CB CG  115.436 1.5
ASP CA  CB HB3 108.799 3
ASP CA  CB HB2 108.799 3
ASP CG  CB HB3 108.242 2.79
ASP CG  CB HB2 108.242 2.79
ASP HB3 CB HB2 107.976 2.66
ASP CB  CG OD1 117.985 1.5
ASP CB  CG OD2 117.985 1.5
ASP OD1 CG OD2 124.031 1.82

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
ASP chi1      N  CA CB CG  -60 10 3
ASP chi2      CA CB CG OD1 180 10 6
ASP sp3_sp3_1 C  CA N  H   180 10 3
ASP sp2_sp3_1 O  C  CA N   0   10 6

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
ASP chir_1 CA N C CB positive

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
ASP plan-1 C   0.02
ASP plan-1 CA  0.02
ASP plan-1 O   0.02
ASP plan-1 OXT 0.02
ASP plan-2 CB  0.02
ASP plan-2 CG  0.02
ASP plan-2 OD1 0.02
ASP plan-2 OD2 0.02

data_PRO
_chem_comp.id                     PRO
_chem_comp.group                  P-peptide

loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
PRO N   N NT2 1
PRO CA  C CH1 0
PRO C   C C   0
PRO O   O O   0
PRO CB  C CH2 0
PRO CG  C CH2 0
PRO CD  C CH2 0
PRO OXT O OC  -1
PRO H   H H   0
PRO H2  H H   0
PRO HA  H H   0
PRO HB3 H H   0
PRO HB2 H H   0
PRO HG3 H H   0
PRO HG2 H H   0
PRO HD3 H H   0
PRO HD2 H H   0

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.aromatic
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_nucleus
_chem_comp_bond.value_dist_nucleus_esd
PRO N  CA  single n 1.496 0.0142 1.496 0.0142
PRO N  CD  single n 1.499 0.0135 1.499 0.0135
PRO CA C   single n 1.525 0.0103 1.525 0.0103
PRO CA CB  single n 1.526 0.0157 1.526 0.0157
PRO C  O   double n 1.252 0.0117 1.252 0.0117
PRO C  OXT single n 1.252 0.0117 1.252 0.0117
PRO CB CG  single n 1.516 0.0179 1.516 0.0179
PRO CG CD  single n 1.497 0.02   1.497 0.02
PRO N  H   single n 0.91  0.02   1.018 0.052
PRO N  H2  single n 0.91  0.02   1.018 0.052
PRO CA HA  single n 0.98  0.02   1.092 0.01
PRO CB HB3 single n 0.977 0.0145 1.092 0.01
PRO CB HB2 single n 0.977 0.0145 1.092 0.01
PRO CG HG3 single n 0.978 0.0181 1.092 0.01
PRO CG HG2 single n 0.978 0.0181 1.092 0.01
PRO CD HD3 single n 0.977 0.0199 1.092 0.01
PRO CD HD2 single n 0.977 0.0199 1.092 0.01

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
PRO CA  N  CD  107.978 1.5
PRO CA  N  H   109.889 3
PRO CA  N  H2  109.889 3
PRO CD  N  H   110.257 3
PRO CD  N  H2  110.257 3
PRO H   N  H2  108.772 3
PRO N   CA C   110.397 1.5
PRO N   CA CB  103.994 1.5
PRO N   CA HA  109.579 1.5
PRO C   CA CB  113.159 3
PRO C   CA HA  109.687 1.5
PRO CB  CA HA  109.91  1.89
PRO CA  C  O   116.979 3
PRO CA  C  OXT 116.979 3
PRO O   C  OXT 126.043 1.52
PRO CA  CB CG  101.701 3
PRO CA  CB HB3 110.865 1.5
PRO CA  CB HB2 110.865 1.5
PRO CG  CB HB3 110.891 1.59
PRO CG  CB HB2 110.891 1.59
PRO HB3 CB HB2 108.88  2.25
PRO CB  CG CD  105.541 3
PRO CB  CG HG3 110.897 1.5
PRO CB  CG HG2 110.897 1.5
PRO CD  CG HG3 110.621 1.5
PRO CD  CG HG2 110.621 1.5
PRO HG3 CG HG2 108.871 1.5
PRO N   CD CG  104.386 2.3
PRO N   CD HD3 110.569 1.5
PRO N   CD HD2 110.569 1.5
PRO CG  CD HD3 111.131 1.62
PRO CG  CD HD2 111.131 1.62
PRO HD3 CD HD2 109.116 1.5

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
PRO chi1       N  CA CB CG -60 10 3
PRO chi2       CA CB CG CD 180 10 3
PRO sp3_sp3_1  CB CA N  CD 60  10 3
PRO sp3_sp3_28 N  CD CG CB -60 10 3
PRO sp3_sp3_37 CG CD N  CA 180 10 3
PRO sp2_sp3_1  O  C  CA N  0   10 6

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
PRO chir_1 CA N C CB positive

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
PRO plan-1 C   0.02
PRO plan-1 CA  0.02
PRO plan-1 O   0.02
PRO plan-1 OXT 0.02

data_GLN
_chem_comp.id                     GLN
_chem_comp.group                  peptide

loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
GLN N    N NT3 1
GLN CA   C CH1 0
GLN C    C C   0
GLN O    O O   0
GLN CB   C CH2 0
GLN CG   C CH2 0
GLN CD   C C   0
GLN OE1  O O   0
GLN NE2  N NH2 0
GLN OXT  O OC  -1
GLN H    H H   0
GLN H2   H H   0
GLN H3   H H   0
GLN HA   H H   0
GLN HB3  H H   0
GLN HB2  H H   0
GLN HG3  H H   0
GLN HG2  H H   0
GLN HE21 H H   0
GLN HE22 H H   0

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.aromatic
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_nucleus
_chem_comp_bond.value_dist_nucleus_esd
GLN N   CA   single n 1.487 0.01   1.487 0.01
GLN CA  C    single n 1.538 0.0113 1.538 0.0113
GLN CA  CB   single n 1.529 0.01   1.529 0.01
GLN C   O    double n 1.251 0.0183 1.251 0.0183
GLN C   OXT  single n 1.251 0.0183 1.251 0.0183
GLN CB  CG   single n 1.525 0.01   1.525 0.01
GLN CG  CD   single n 1.513 0.01   1.513 0.01
GLN CD  OE1  double n 1.236 0.01   1.236 0.01
GLN CD  NE2  single n 1.325 0.01   1.325 0.01
GLN N   H    single n 0.902 0.0102 1.018 0.052
GLN N   H2   single n 0.902 0.0102 1.018 0.052
GLN N   H3   single n 0.902 0.0102 1.018 0.052
GLN CA  HA   single n 0.991 0.02   1.092 0.01
GLN CB  HB3  single n 0.98  0.0168 1.092 0.01
GLN CB  HB2  single n 0.98  0.0168 1.092 0.01
GLN CG  HG3  single n 0.981 0.0172 1.092 0.01
GLN CG  HG2  single n 0.981 0.0172 1.092 0.01
GLN NE2 HE21 single n 0.887 0.02   1.013 0.012
GLN NE2 HE22 single n 0.887 0.02   1.013 0.012

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
GLN CA   N   H    109.99  3
GLN CA   N   H2   109.99  3
GLN CA   N   H3   109.99  3
GLN H    N   H2   109.032 3
GLN H    N   H3   109.032 3
GLN H2   N   H3   109.032 3
GLN N    CA  C    109.258 1.5
GLN N    CA  CB   110.44  2.46
GLN N    CA  HA   108.387 1.58
GLN C    CA  CB   111.059 3
GLN C    CA  HA   108.774 1.79
GLN CB   CA  HA   109.08  2.33
GLN CA   C   O    117.148 1.6
GLN CA   C   OXT  117.148 1.6
GLN O    C   OXT  125.704 1.5
GLN CA   CB  CG   113.998 1.5
GLN CA   CB  HB3  108.677 1.74
GLN CA   CB  HB2  108.677 1.74
GLN CG   CB  HB3  108.907 1.5
GLN CG   CB  HB2  108.907 1.5
GLN HB3  CB  HB2  107.655 1.5
GLN CB   CG  CD   113.265 1.5
GLN CB   CG  HG3  109.355 1.5
GLN CB   CG  HG2  109.355 1.5
GLN CD   CG  HG3  108.958 1.89
GLN CD   CG  HG2  108.958 1.89
GLN HG3  CG  HG2  107.827 1.56
GLN CG   CD  OE1  121.487 1.5
GLN CG   CD  NE2  116.074 1.76
GLN OE1  CD  NE2  122.439 1.5
GLN CD   NE2 HE21 119.917 2.87
GLN CD   NE2 HE22 119.917 2.87
GLN HE21 NE2 HE22 120.165 3

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
GLN chi1      N  CA CB  CG   -60 10 3
GLN chi2      CA CB CG  CD   180 10 3
GLN chi3      CB CG CD  NE2  180 10 6
GLN hh1       CG CD NE2 HE22 180 5  2
GLN sp3_sp3_1 C  CA N   H    180 10 3
GLN sp2_sp3_1 O  C  CA  N    0   10 6

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
GLN chir_1 CA N C CB positive

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
GLN plan-1 C    0.02
GLN plan-1 CA   0.02
GLN plan-1 O    0.02
GLN plan-1 OXT  0.02
GLN plan-2 CD   0.02
GLN plan-2 CG   0.02
GLN plan-2 NE2  0.02
GLN plan-2 OE1  0.02
GLN plan-3 CD   0.02
GLN plan-3 HE21 0.02
GLN plan-3 HE22 0.02
GLN plan-3 NE2  0.02

data_ILE
_chem_comp.id                     ILE
_chem_comp.group                  peptide

loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
ILE N    N NT3 1
ILE CA   C CH1 0
ILE C    C C   0
ILE O    O O   0
ILE CB   C CH1 0
ILE CG1  C CH2 0
ILE CG2  C CH3 0
ILE CD1  C CH3 0
ILE OXT  O OC  -1
ILE H    H H   0
ILE H2   H H   0
ILE H3   H H   0
ILE HA   H H   0
ILE HB   H H   0
ILE HG12 H H   0
ILE HG13 H H   0
ILE HG21 H H   0
ILE HG22 H H   0
ILE HG23 H H   0
ILE HD11 H H   0
ILE HD12 H H   0
ILE HD13 H H   0

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.aromatic
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_nucleus
_chem_comp_bond.value_dist_nucleus_esd
ILE N   CA   single n 1.495 0.01   1.495 0.01
ILE CA  C    single n 1.538 0.01   1.538 0.01
ILE CA  CB   single n 1.54  0.0102 1.54  0.0102
ILE C   O    double n 1.251 0.0183 1.251 0.0183
ILE C   OXT  single n 1.251 0.0183 1.251 0.0183
ILE CB  CG1  single n 1.529 0.02   1.529 0.02
ILE CB  CG2  single n 1.529 0.0119 1.529 0.0119
ILE CG1 CD1  single n 1.518 0.0129 1.518 0.0129
ILE N   H    single n 0.902 0.0102 1.018 0.052
ILE N   H2   single n 0.902 0.0102 1.018 0.052
ILE N   H3   single n 0.902 0.0102 1.018 0.052
ILE CA  HA   single n 0.977 0.02   1.092 0.01
ILE CB  HB   single n 0.978 0.0189 1.092 0.01
ILE CG1 HG12 single n 0.979 0.0127 1.092 0.01
ILE CG1 HG13 single n 0.979 0.0127 1.092 0.01
ILE CG2 HG21 single n 0.972 0.0156 1.092 0.01
ILE CG2 HG22 single n 0.972 0.0156 1.092 0.01
ILE CG2 HG23 single n 0.972 0.0156 1.092 0.01
ILE CD1 HD11 single n 0.976 0.014  1.092 0.01
ILE CD1 HD12 single n 0.976 0.014  1.092 0.01
ILE CD1 HD13 single n 0.976 0.014  1.092 0.01

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
ILE CA   N   H    109.99  2.8
ILE CA   N   H2   109.99  2.8
ILE CA   N   H3   109.99  2.8
ILE H    N   H2   109.032 3
ILE H    N   H3   109.032 3
ILE H2   N   H3   109.032 3
ILE N    CA  C    108.738 1.5
ILE N    CA  CB   110.837 1.5
ILE N    CA  HA   108.328 1.5
ILE C    CA  CB   111.703 1.5
ILE C    CA  HA   108.55  1.5
ILE CB   CA  HA   108.373 1.5
ILE CA   C   O    117.155 1.5
ILE CA   C   OXT  117.155 1.5
ILE O    C   OXT  125.69  1.5
ILE CA   CB  CG1  111.638 1.5
ILE CA   CB  CG2  110.951 1.5
ILE CA   CB  HB   107.422 1.5
ILE CG1  CB  CG2  111.728 1.5
ILE CG1  CB  HB   107.389 1.5
ILE CG2  CB  HB   107.597 1.5
ILE CB   CG1 CD1  114.066 1.5
ILE CB   CG1 HG12 108.686 1.5
ILE CB   CG1 HG13 108.686 1.5
ILE CD1  CG1 HG12 108.722 1.5
ILE CD1  CG1 HG13 108.722 1.5
ILE HG12 CG1 HG13 107.774 1.5
ILE CB   CG2 HG21 109.633 1.5
ILE CB   CG2 HG22 109.633 1.5
ILE CB   CG2 HG23 109.633 1.5
ILE HG21 CG2 HG22 109.39  1.5
ILE HG21 CG2 HG23 109.39  1.5
ILE HG22 CG2 HG23 109.39  1.5
ILE CG1  CD1 HD11 109.644 2.81
ILE CG1  CD1 HD12 109.644 2.81
ILE CG1  CD1 HD13 109.644 2.81
ILE HD11 CD1 HD12 109.381 1.5
ILE HD11 CD1 HD13 109.381 1.5
ILE HD12 CD1 HD13 109.381 1.5

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
ILE chi1      N  CA  CB  CG2  -60 10 3
ILE chi2      CA CB  CG1 CD1  180 10 3
ILE hh1       CA CB  CG2 HG23 -60 10 3
ILE hh2       CB CG1 CD1 HD13 60  10 3
ILE sp3_sp3_1 C  CA  N   H    180 10 3
ILE sp2_sp3_1 O  C   CA  N    0   10 6

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
ILE chir_1 CA N  C   CB  positive
ILE chir_2 CB CA CG1 CG2 positive

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
ILE plan-1 C   0.02
ILE plan-1 CA  0.02
ILE plan-1 O   0.02
ILE plan-1 OXT 0.02

data_ASN
_chem_comp.id                     ASN
_chem_comp.group                  peptide

loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
ASN N    N NT3 1
ASN CA   C CH1 0
ASN C    C C   0
ASN O    O O   0
ASN CB   C CH2 0
ASN CG   C C   0
ASN OD1  O O   0
ASN ND2  N NH2 0
ASN OXT  O OC  -1
ASN H    H H   0
ASN H2   H H   0
ASN H3   H H   0
ASN HA   H H   0
ASN HB3  H H   0
ASN HB2  H H   0
ASN HD21 H H   0
ASN HD22 H H   0

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.aromatic
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_nucleus
_chem_comp_bond.value_dist_nucleus_esd
ASN N   CA   single n 1.49  0.01   1.49  0.01
ASN CA  C    single n 1.533 0.01   1.533 0.01
ASN CA  CB   single n 1.525 0.01   1.525 0.01
ASN C   O    double n 1.251 0.0183 1.251 0.0183
ASN C   OXT  single n 1.251 0.0183 1.251 0.0183
ASN CB  CG   single n 1.51  0.01   1.51  0.01
ASN CG  OD1  double n 1.236 0.01   1.236 0.01
ASN CG  ND2  single n 1.325 0.01   1.325 0.01
ASN N   H    single n 0.902 0.0102 1.018 0.052
ASN N   H2   single n 0.902 0.0102 1.018 0.052
ASN N   H3   single n 0.902 0.0102 1.018 0.052
ASN CA  HA   single n 0.984 0.02   1.092 0.01
ASN CB  HB3  single n 0.978 0.0143 1.092 0.01
ASN CB  HB2  single n 0.978 0.0143 1.092 0.01
ASN ND2 HD21 single n 0.887 0.02   1.013 0.012
ASN ND2 HD22 single n 0.887 0.02   1.013 0.012

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
ASN CA   N   H    109.99  3
ASN CA   N   H2   109.99  3
ASN CA   N   H3   109.99  3
ASN H    N   H2   109.032 3
ASN H    N   H3   109.032 3
ASN H2   N   H3   109.032 3
ASN N    CA  C    109.258 1.5
ASN N    CA  CB   111.558 1.5
ASN N    CA  HA   108.387 1.58
ASN C    CA  CB   111.904 3
ASN C    CA  HA   108.774 1.79
ASN CB   CA  HA   107.748 1.5
ASN CA   C   O    117.148 1.6
ASN CA   C   OXT  117.148 1.6
ASN O    C   OXT  125.704 1.5
ASN CA   CB  CG   112.193 1.5
ASN CA   CB  HB3  109.177 1.5
ASN CA   CB  HB2  109.177 1.5
ASN CG   CB  HB3  109.132 1.5
ASN CG   CB  HB2  109.132 1.5
ASN HB3  CB  HB2  108.039 1.5
ASN CB   CG  OD1  120.239 1.5
ASN CB   CG  ND2  117.18  1.62
ASN OD1  CG  ND2  122.581 1.5
ASN CG   ND2 HD21 119.917 2.87
ASN CG   ND2 HD22 119.917 2.87
ASN HD21 ND2 HD22 120.165 3

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
ASN chi1      N  CA CB  CG   -60 10 3
ASN chi2      CA CB CG  ND2  180 10 6
ASN hh1       CB CG ND2 HD22 180 5  2
ASN sp3_sp3_1 C  CA N   H    180 10 3
ASN sp2_sp3_1 O  C  CA  N    0   10 6

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
ASN chir_1 CA N C CB positive

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
ASN plan-1 C    0.02
ASN plan-1 CA   0.02
ASN plan-1 O    0.02
ASN plan-1 OXT  0.02
ASN plan-2 CB   0.02
ASN plan-2 CG   0.02
ASN plan-2 ND2  0.02
ASN plan-2 OD1  0.02
ASN plan-3 CG   0.02
ASN plan-3 HD21 0.02
ASN plan-3 HD22 0.02
ASN plan-3 ND2  0.02

data_PHE
_chem_comp.id                     PHE
_chem_comp.group                  peptide

loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
PHE N   N NT3  1
PHE CA  C CH1  0
PHE C   C C    0
PHE O   O O    0
PHE CB  C CH2  0
PHE CG  C CR6  0
PHE CD1 C CR16 0
PHE CD2 C CR16 0
PHE CE1 C CR16 0
PHE CE2 C CR16 0
PHE CZ  C CR16 0
PHE OXT O OC   -1
PHE H   H H    0
PHE H2  H H    0
PHE H3  H H    0
PHE HA  H H    0
PHE HB3 H H    0
PHE HB2 H H    0
PHE HD1 H H    0
PHE HD2 H H    0
PHE HE1 H H    0
PHE HE2 H H    0
PHE HZ  H H    0

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.aromatic
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_nucleus
_chem_comp_bond.value_dist_nucleus_esd
PHE N   CA  single n 1.489 0.01   1.489 0.01
PHE CA  C   single n 1.531 0.0171 1.531 0.0171
PHE CA  CB  single n 1.532 0.01   1.532 0.01
PHE C   O   double n 1.251 0.0183 1.251 0.0183
PHE C   OXT single n 1.251 0.0183 1.251 0.0183
PHE CB  CG  single n 1.523 0.01   1.523 0.01
PHE CG  CD1 double y 1.39  0.0116 1.39  0.0116
PHE CG  CD2 single y 1.39  0.0116 1.39  0.0116
PHE CD1 CE1 single y 1.386 0.0131 1.386 0.0131
PHE CD2 CE2 double y 1.386 0.0131 1.386 0.0131
PHE CE1 CZ  double y 1.376 0.0151 1.376 0.0151
PHE CE2 CZ  single y 1.376 0.0151 1.376 0.0151
PHE N   H   single n 0.902 0.0102 1.018 0.052
PHE N   H2  single n 0.902 0.0102 1.018 0.052
PHE N   H3  single n 0.902 0.0102 1.018 0.052
PHE CA  HA  single n 0.994 0.02   1.092 0.01
PHE CB  HB3 single n 0.983 0.0163 1.092 0.01
PHE CB  HB2 single n 0.983 0.0163 1.092 0.01
PHE CD1 HD1 single n 0.944 0.0143 1.085 0.015
PHE CD2 HD2 single n 0.944 0.0143 1.085 0.015
PHE CE1 HE1 single n 0.944 0.018  1.085 0.015
PHE CE2 HE2 single n 0.944 0.018  1.085 0.015
PHE CZ  HZ  single n 0.944 0.017  1.085 0.015

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
PHE CA  N   H   109.791 3
PHE CA  N   H2  109.791 3
PHE CA  N   H3  109.791 3
PHE H   N   H2  109.032 3
PHE H   N   H3  109.032 3
PHE H2  N   H3  109.032 3
PHE N   CA  C   109.085 1.5
PHE N   CA  CB  109.965 3
PHE N   CA  HA  108.547 1.5
PHE C   CA  CB  111.98  3
PHE C   CA  HA  108.746 1.5
PHE CB  CA  HA  108.686 1.5
PHE CA  C   O   117.219 3
PHE CA  C   OXT 117.219 3
PHE O   C   OXT 125.562 1.5
PHE CA  CB  CG  114.693 2.05
PHE CA  CB  HB3 108.494 1.5
PHE CA  CB  HB2 108.494 1.5
PHE CG  CB  HB3 108.859 1.5
PHE CG  CB  HB2 108.859 1.5
PHE HB3 CB  HB2 107.843 2.16
PHE CB  CG  CD1 120.965 1.5
PHE CB  CG  CD2 120.965 1.5
PHE CD1 CG  CD2 118.071 1.5
PHE CG  CD1 CE1 120.673 1.5
PHE CG  CD1 HD1 119.564 1.5
PHE CE1 CD1 HD1 119.763 1.5
PHE CG  CD2 CE2 120.673 1.5
PHE CG  CD2 HD2 119.564 1.5
PHE CE2 CD2 HD2 119.763 1.5
PHE CD1 CE1 CZ  120.297 1.5
PHE CD1 CE1 HE1 119.796 1.5
PHE CZ  CE1 HE1 119.907 1.5
PHE CD2 CE2 CZ  120.297 1.5
PHE CD2 CE2 HE2 119.796 1.5
PHE CZ  CE2 HE2 119.907 1.5
PHE CE1 CZ  CE2 119.995 1.5
PHE CE1 CZ  HZ  120     1.5
PHE CE2 CZ  HZ  120     1.5

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
PHE chi1      N   CA  CB  CG  -60 10 3
PHE chi2      CA  CB  CG  CD1 90  10 6
PHE CONST_1   CB  CG  CD1 CE1 0   0  1
PHE CONST_2   CG  CD1 CE1 CZ  0   0  1
PHE CONST_3   CZ  CE2 CD2 CG  0   0  1
PHE CONST_4   CD1 CE1 CZ  CE2 0   0  1
PHE CONST_5   CE1 CZ  CE2 CD2 0   0  1
PHE sp3_sp3_1 C   CA  N   H   180 10 3
PHE const_21  CE2 CD2 CG  CD1 0   0  1
PHE sp2_sp3_1 O   C   CA  N   0   10 6

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
PHE chir_1 CA N C CB positive

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
PHE plan-1 CB  0.02
PHE plan-1 CD1 0.02
PHE plan-1 CD2 0.02
PHE plan-1 CE1 0.02
PHE plan-1 CE2 0.02
PHE plan-1 CG  0.02
PHE plan-1 CZ  0.02
PHE plan-1 HD1 0.02
PHE plan-1 HD2 0.02
PHE plan-1 HE1 0.02
PHE plan-1 HE2 0.02
PHE plan-1 HZ  0.02
PHE plan-2 C   0.02
PHE plan-2 CA  0.02
PHE plan-2 O   0.02
PHE plan-2 OXT 0.02

data_GLU
_chem_comp.id                     GLU
_chem_comp.group                  peptide

loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
GLU N   N NT3 1
GLU CA  C CH1 0
GLU C   C C   0
GLU O   O O   0
GLU CB  C CH2 0
GLU CG  C CH2 0
GLU CD  C C   0
GLU OE1 O O   0
GLU OE2 O OC  -1
GLU OXT O OC  -1
GLU H   H H   0
GLU H2  H H   0
GLU H3  H H   0
GLU HA  H H   0
GLU HB3 H H   0
GLU HB2 H H   0
GLU HG3 H H   0
GLU HG2 H H   0

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.aromatic
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_nucleus
_chem_comp_bond.value_dist_nucleus_esd
GLU N  CA  single n 1.487 0.01   1.487 0.01
GLU CA C   single n 1.538 0.0113 1.538 0.0113
GLU CA CB  single n 1.529 0.01   1.529 0.01
GLU C  O   double n 1.251 0.0183 1.251 0.0183
GLU C  OXT single n 1.251 0.0183 1.251 0.0183
GLU CB CG  single n 1.526 0.01   1.526 0.01
GLU CG CD  single n 1.518 0.0135 1.518 0.0135
GLU CD OE1 double n 1.249 0.0161 1.249 0.0161
GLU CD OE2 single n 1.249 0.0161 1.249 0.0161
GLU N  H   single n 0.902 0.0102 1.018 0.052
GLU N  H2  single n 0.902 0.0102 1.018 0.052
GLU N  H3  single n 0.902 0.0102 1.018 0.052
GLU CA HA  single n 0.991 0.02   1.092 0.01
GLU CB HB3 single n 0.98  0.0168 1.092 0.01
GLU CB HB2 single n 0.98  0.0168 1.092 0.01
GLU CG HG3 single n 0.981 0.0172 1.092 0.01
GLU CG HG2 single n 0.981 0.0172 1.092 0.01

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
GLU CA  N  H   109.99  3
GLU CA  N  H2  109.99  3
GLU CA  N  H3  109.99  3
GLU H   N  H2  109.032 3
GLU H   N  H3  109.032 3
GLU H2  N  H3  109.032 3
GLU N   CA C   109.258 1.5
GLU N   CA CB  110.44  2.46
GLU N   CA HA  108.387 1.58
GLU C   CA CB  111.059 3
GLU C   CA HA  108.774 1.79
GLU CB  CA HA  109.08  2.33
GLU CA  C  O   117.148 1.6
GLU CA  C  OXT 117.148 1.6
GLU O   C  OXT 125.704 1.5
GLU CA  CB CG  113.294 1.61
GLU CA  CB HB3 108.677 1.74
GLU CA  CB HB2 108.677 1.74
GLU CG  CB HB3 108.696 2.8
GLU CG  CB HB2 108.696 2.8
GLU HB3 CB HB2 107.655 1.5
GLU CB  CG CD  114.14  3
GLU CB  CG HG3 108.968 1.5
GLU CB  CG HG2 108.968 1.5
GLU CD  CG HG3 108.472 1.5
GLU CD  CG HG2 108.472 1.5
GLU HG3 CG HG2 107.541 1.92
GLU CG  CD OE1 118.251 3
GLU CG  CD OE2 118.251 3
GLU OE1 CD OE2 123.498 1.82

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
GLU chi1      N  CA CB CG  -60 10 3
GLU chi2      CA CB CG CD  180 10 3
GLU chi3      CB CG CD OE1 180 10 6
GLU sp3_sp3_1 C  CA N  H   180 10 3
GLU sp2_sp3_1 O  C  CA N   0   10 6

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
GLU chir_1 CA N C CB positive

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
GLU plan-1 C   0.02
GLU plan-1 CA  0.02
GLU plan-1 O   0.02
GLU plan-1 OXT 0.02
GLU plan-2 CD  0.02
GLU plan-2 CG  0.02
GLU plan-2 OE1 0.02
GLU plan-2 OE2 0.02

data_SER
_chem_comp.id                     SER
_chem_comp.group                  peptide

loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
SER N   N NT3 1
SER CA  C CH1 0
SER C   C C   0
SER O   O O   0
SER CB  C CH2 0
SER OG  O OH1 0
SER OXT O OC  -1
SER H   H H   0
SER H2  H H   0
SER H3  H H   0
SER HA  H H   0
SER HB3 H H   0
SER HB2 H H   0
SER HG  H H   0

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.aromatic
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_nucleus
_chem_comp_bond.value_dist_nucleus_esd
SER N  CA  single n 1.487 0.01   1.487 0.01
SER CA C   single n 1.536 0.01   1.536 0.01
SER CA CB  single n 1.508 0.019  1.508 0.019
SER C  O   double n 1.251 0.0183 1.251 0.0183
SER C  OXT single n 1.251 0.0183 1.251 0.0183
SER CB OG  single n 1.421 0.0108 1.421 0.0108
SER N  H   single n 0.902 0.0102 1.018 0.052
SER N  H2  single n 0.902 0.0102 1.018 0.052
SER N  H3  single n 0.902 0.0102 1.018 0.052
SER CA HA  single n 0.991 0.02   1.092 0.01
SER CB HB3 single n 0.976 0.018  1.092 0.01
SER CB HB2 single n 0.976 0.018  1.092 0.01
SER OG HG  single n 0.846 0.02   0.972 0.018

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
SER CA  N  H   109.696 3
SER CA  N  H2  109.696 3
SER CA  N  H3  109.696 3
SER H   N  H2  109.032 3
SER H   N  H3  109.032 3
SER H2  N  H3  109.032 3
SER N   CA C   109.839 1.5
SER N   CA CB  111.152 1.5
SER N   CA HA  108.129 1.5
SER C   CA CB  111.3   1.5
SER C   CA HA  108.235 1.5
SER CB  CA HA  108.445 1.5
SER CA  C  O   117.199 1.5
SER CA  C  OXT 117.189 1.5
SER O   C  OXT 125.593 1.5
SER CA  CB OG  110.934 1.86
SER CA  CB HB3 109.238 1.5
SER CA  CB HB2 109.238 1.5
SER OG  CB HB3 109.353 1.5
SER OG  CB HB2 109.353 1.5
SER HB3 CB HB2 108.095 1.88
SER CB  OG HG  108.539 3

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
SER chi1      N  CA CB OG -60 10 3
SER hh1       CA CB OG HG 180 10 3
SER sp3_sp3_1 C  CA N  H  180 10 3
SER sp2_sp3_1 O  C  CA N  0   10 6

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
SER chir_1 CA N C CB positive

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
SER plan-1 C   0.02
SER plan-1 CA  0.02
SER plan-1 O   0.02
SER plan-1 OXT 0.02

data_TRP
_chem_comp.id                     TRP
_chem_comp.group                  peptide

loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
TRP N   N NT3  1
TRP CA  C CH1  0
TRP C   C C    0
TRP O   O O    0
TRP CB  C CH2  0
TRP CG  C CR5  0
TRP CD1 C CR15 0
TRP CD2 C CR56 0
TRP NE1 N NR15 0
TRP CE2 C CR56 0
TRP CE3 C CR16 0
TRP CZ2 C CR16 0
TRP CZ3 C CR16 0
TRP CH2 C CR16 0
TRP OXT O OC   -1
TRP H   H H    0
TRP H2  H H    0
TRP H3  H H    0
TRP HA  H H    0
TRP HB3 H H    0
TRP HB2 H H    0
TRP HD1 H H    0
TRP HE1 H H    0
TRP HE3 H H    0
TRP HZ2 H H    0
TRP HZ3 H H    0
TRP HH2 H H    0

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.aromatic
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_nucleus
_chem_comp_bond.value_dist_nucleus_esd
TRP N   CA  single n 1.486 0.01   1.486 0.01
TRP CA  C   single n 1.532 0.0129 1.532 0.0129
TRP CA  CB  single n 1.535 0.01   1.535 0.01
TRP C   O   double n 1.251 0.0183 1.251 0.0183
TRP C   OXT single n 1.251 0.0183 1.251 0.0183
TRP CB  CG  single n 1.506 0.01   1.506 0.01
TRP CG  CD1 double y 1.364 0.01   1.364 0.01
TRP CG  CD2 single y 1.445 0.01   1.445 0.01
TRP CD1 NE1 single y 1.369 0.01   1.369 0.01
TRP CD2 CE2 double y 1.412 0.01   1.412 0.01
TRP CD2 CE3 single y 1.399 0.01   1.399 0.01
TRP NE1 CE2 single y 1.37  0.01   1.37  0.01
TRP CE2 CZ2 single y 1.393 0.01   1.393 0.01
TRP CE3 CZ3 double y 1.377 0.01   1.377 0.01
TRP CZ2 CH2 double y 1.376 0.0101 1.376 0.0101
TRP CZ3 CH2 single y 1.394 0.012  1.394 0.012
TRP N   H   single n 0.902 0.0102 1.018 0.052
TRP N   H2  single n 0.902 0.0102 1.018 0.052
TRP N   H3  single n 0.902 0.0102 1.018 0.052
TRP CA  HA  single n 0.995 0.02   1.092 0.01
TRP CB  HB3 single n 0.981 0.01   1.092 0.01
TRP CB  HB2 single n 0.981 0.01   1.092 0.01
TRP CD1 HD1 single n 0.944 0.0195 1.085 0.015
TRP NE1 HE1 single n 0.873 0.02   1.013 0.012
TRP CE3 HE3 single n 0.942 0.0199 1.085 0.015
TRP CZ2 HZ2 single n 0.942 0.0181 1.085 0.015
TRP CZ3 HZ3 single n 0.943 0.0167 1.085 0.015
TRP CH2 HH2 single n 0.941 0.0176 1.085 0.015

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
TRP CA  N   H   109.786 3
TRP CA  N   H2  109.786 3
TRP CA  N   H3  109.786 3
TRP H   N   H2  109.032 3
TRP H   N   H3  109.032 3
TRP H2  N   H3  109.032 3
TRP N   CA  C   109.79  1.5
TRP N   CA  CB  110.346 1.5
TRP N   CA  HA  108.404 1.5
TRP C   CA  CB  111.156 1.5
TRP C   CA  HA  108.682 1.5
TRP CB  CA  HA  108.429 1.5
TRP CA  C   O   117.155 2.01
TRP CA  C   OXT 117.155 2.01
TRP O   C   OXT 125.691 1.5
TRP CA  CB  CG  113.87  1.5
TRP CA  CB  HB3 108.522 1.5
TRP CA  CB  HB2 108.522 1.5
TRP CG  CB  HB3 108.877 1.5
TRP CG  CB  HB2 108.877 1.5
TRP HB3 CB  HB2 107.959 3
TRP CB  CG  CD1 126.94  2.13
TRP CB  CG  CD2 126.837 1.66
TRP CD1 CG  CD2 106.223 1.5
TRP CG  CD1 NE1 110.303 1.5
TRP CG  CD1 HD1 125.325 2.99
TRP NE1 CD1 HD1 124.372 1.81
TRP CG  CD2 CE2 106.978 1.5
TRP CG  CD2 CE3 134.327 1.5
TRP CE2 CD2 CE3 118.695 1.5
TRP CD1 NE1 CE2 109.057 1.5
TRP CD1 NE1 HE1 125.366 3
TRP CE2 NE1 HE1 125.577 3
TRP CD2 CE2 NE1 107.438 1.5
TRP CD2 CE2 CZ2 122.273 1.5
TRP NE1 CE2 CZ2 130.289 1.5
TRP CD2 CE3 CZ3 118.811 1.5
TRP CD2 CE3 HE3 120.479 1.5
TRP CZ3 CE3 HE3 120.709 1.5
TRP CE2 CZ2 CH2 117.418 1.5
TRP CE2 CZ2 HZ2 121.196 1.5
TRP CH2 CZ2 HZ2 121.386 1.5
TRP CE3 CZ3 CH2 121.228 1.5
TRP CE3 CZ3 HZ3 119.424 1.5
TRP CH2 CZ3 HZ3 119.348 1.5
TRP CZ2 CH2 CZ3 121.574 1.5
TRP CZ2 CH2 HH2 119.154 1.5
TRP CZ3 CH2 HH2 119.272 1.5

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
TRP chi1      N   CA  CB  CG  -60 10 3
TRP chi2      CA  CB  CG  CD1 90  10 6
TRP CONST_1   CB  CG  CD1 NE1 0   0  1
TRP CONST_2   CG  CD1 NE1 CE2 0   0  1
TRP CONST_3   NE1 CE2 CD2 CE3 0   0  1
TRP CONST_4   CE2 CD2 CE3 CZ3 0   0  1
TRP CONST_5   CD1 NE1 CE2 CD2 0   0  1
TRP CONST_6   CD2 CE3 CZ3 CH2 0   0  1
TRP CONST_7   CZ3 CH2 CZ2 CE2 0   0  1
TRP CONST_8   CE3 CZ3 CH2 CZ2 0   0  1
TRP sp3_sp3_1 C   CA  N   H   180 10 3
TRP const_33  CE2 CD2 CG  CD1 0   0  1
TRP const_17  CD2 CE2 CZ2 CH2 0   0  1
TRP sp2_sp3_1 O   C   CA  N   0   10 6

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
TRP chir_1 CA N C CB positive

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
TRP plan-1 CD2 0.02
TRP plan-1 CE2 0.02
TRP plan-1 CE3 0.02
TRP plan-1 CG  0.02
TRP plan-1 CH2 0.02
TRP plan-1 CZ2 0.02
TRP plan-1 CZ3 0.02
TRP plan-1 HE3 0.02
TRP plan-1 HH2 0.02
TRP plan-1 HZ2 0.02
TRP plan-1 HZ3 0.02
TRP plan-1 NE1 0.02
TRP plan-2 CB  0.02
TRP plan-2 CD1 0.02
TRP plan-2 CD2 0.02
TRP plan-2 CE2 0.02
TRP plan-2 CE3 0.02
TRP plan-2 CG  0.02
TRP plan-2 CZ2 0.02
TRP plan-2 HD1 0.02
TRP plan-2 HE1 0.02
TRP plan-2 NE1 0.02
TRP plan-3 C   0.02
TRP plan-3 CA  0.02
TRP plan-3 O   0.02
TRP plan-3 OXT 0.02

data_HIS
_chem_comp.id                     HIS
_chem_comp.group                  peptide

loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
HIS N   N NT3  1
HIS CA  C CH1  0
HIS C   C C    0
HIS O   O O    0
HIS CB  C CH2  0
HIS CG  C CR5  0
HIS ND1 N NR15 1
HIS CD2 C CR15 0
HIS CE1 C CR15 0
HIS NE2 N NR15 0
HIS OXT O OC   -1
HIS H   H H    0
HIS H2  H H    0
HIS H3  H H    0
HIS HA  H H    0
HIS HB3 H H    0
HIS HB2 H H    0
HIS HD1 H H    0
HIS HD2 H H    0
HIS HE1 H H    0
HIS HE2 H H    0

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.aromatic
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_nucleus
_chem_comp_bond.value_dist_nucleus_esd
HIS N   CA  single n 1.489 0.01   1.489 0.01
HIS CA  C   single n 1.533 0.01   1.533 0.01
HIS CA  CB  single n 1.533 0.0104 1.533 0.0104
HIS C   O   double n 1.251 0.0183 1.251 0.0183
HIS C   OXT single n 1.251 0.0183 1.251 0.0183
HIS CB  CG  single n 1.493 0.0146 1.493 0.0146
HIS CG  ND1 single y 1.378 0.01   1.378 0.01
HIS CG  CD2 double y 1.338 0.0174 1.338 0.0174
HIS ND1 CE1 double y 1.326 0.0133 1.326 0.0133
HIS CD2 NE2 single y 1.371 0.0154 1.371 0.0154
HIS CE1 NE2 single y 1.316 0.0157 1.316 0.0157
HIS N   H   single n 0.902 0.0102 1.018 0.052
HIS N   H2  single n 0.902 0.0102 1.018 0.052
HIS N   H3  single n 0.902 0.0102 1.018 0.052
HIS CA  HA  single n 0.989 0.02   1.092 0.01
HIS CB  HB3 single n 0.982 0.0176 1.092 0.01
HIS CB  HB2 single n 0.982 0.0176 1.092 0.01
HIS ND1 HD1 single n 0.881 0.02   1.013 0.012
HIS CD2 HD2 single n 0.937 0.0104 1.085 0.015
HIS CE1 HE1 single n 0.942 0.02   1.085 0.015
HIS NE2 HE2 single n 0.877 0.02   1.013 0.012

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
HIS CA  N   H   109.992 2.14
HIS CA  N   H2  109.992 2.14
HIS CA  N   H3  109.992 2.14
HIS H   N   H2  109.032 3
HIS H   N   H3  109.032 3
HIS H2  N   H3  109.032 3
HIS N   CA  C   109.292 1.55
HIS N   CA  CB  110.573 1.5
HIS N   CA  HA  108.019 2.27
HIS C   CA  CB  111.874 3
HIS C   CA  HA  108.29  1.5
HIS CB  CA  HA  108.89  2.34
HIS CA  C   O   117.058 3
HIS CA  C   OXT 117.058 3
HIS O   C   OXT 125.883 1.5
HIS CA  CB  CG  113.931 1.83
HIS CA  CB  HB3 108.697 1.5
HIS CA  CB  HB2 108.697 1.5
HIS CG  CB  HB3 108.948 1.5
HIS CG  CB  HB2 108.948 1.5
HIS HB3 CB  HB2 107.846 2.68
HIS CB  CG  ND1 122.94  3
HIS CB  CG  CD2 131.173 3
HIS ND1 CG  CD2 105.887 1.5
HIS CG  ND1 CE1 109.313 1.5
HIS CG  ND1 HD1 125.337 2.6
HIS CE1 ND1 HD1 125.35  3
HIS CG  CD2 NE2 107.589 1.5
HIS CG  CD2 HD2 126.688 3
HIS NE2 CD2 HD2 125.723 3
HIS ND1 CE1 NE2 108.287 1.5
HIS ND1 CE1 HE1 125.729 2.42
HIS NE2 CE1 HE1 125.984 1.51
HIS CD2 NE2 CE1 108.93  1.5
HIS CD2 NE2 HE2 125.575 3
HIS CE1 NE2 HE2 125.489 3

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
HIS chi1            N   CA  CB  CG  -60 10 3
HIS chi2            CA  CB  CG  CD2 90  10 6
HIS sp3_sp3_1       C   CA  N   H   180 10 3
HIS const_17        NE2 CD2 CG  ND1 0   0  1
HIS const_13        CG  CD2 NE2 CE1 0   0  1
HIS const_sp2_sp2_5 NE2 CE1 ND1 CG  0   0  1
HIS const_sp2_sp2_9 ND1 CE1 NE2 CD2 0   0  1
HIS const_sp2_sp2_1 CD2 CG  ND1 CE1 0   0  1
HIS sp2_sp3_1       O   C   CA  N   0   10 6

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
HIS chir_1 CA N C CB positive

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
HIS plan-1 CB  0.02
HIS plan-1 CD2 0.02
HIS plan-1 CE1 0.02
HIS plan-1 CG  0.02
HIS plan-1 HD1 0.02
HIS plan-1 HD2 0.02
HIS plan-1 HE1 0.02
HIS plan-1 HE2 0.02
HIS plan-1 ND1 0.02
HIS plan-1 NE2 0.02
HIS plan-2 C   0.02
HIS plan-2 CA  0.02
HIS plan-2 O   0.02
HIS plan-2 OXT 0.02

data_ARG
_chem_comp.id                     ARG
_chem_comp.group                  peptide

loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
ARG N    N NT3 1
ARG CA   C CH1 0
ARG C    C C   0
ARG O    O O   0
ARG CB   C CH2 0
ARG CG   C CH2 0
ARG CD   C CH2 0
ARG NE   N NC1 0
ARG CZ   C C   0
ARG NH1  N NC2 0
ARG NH2  N NC2 1
ARG OXT  O OC  -1
ARG H    H H   0
ARG H2   H H   0
ARG H3   H H   0
ARG HA   H H   0
ARG HB3  H H   0
ARG HB2  H H   0
ARG HG3  H H   0
ARG HG2  H H   0
ARG HD3  H H   0
ARG HD2  H H   0
ARG HE   H H   0
ARG HH11 H H   0
ARG HH12 H H   0
ARG HH21 H H   0
ARG HH22 H H   0

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.aromatic
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_nucleus
_chem_comp_bond.value_dist_nucleus_esd
ARG N   CA   single n 1.487 0.01   1.487 0.01
ARG CA  C    single n 1.538 0.0113 1.538 0.0113
ARG CA  CB   single n 1.533 0.01   1.533 0.01
ARG C   O    double n 1.251 0.0183 1.251 0.0183
ARG C   OXT  single n 1.251 0.0183 1.251 0.0183
ARG CB  CG   single n 1.522 0.01   1.522 0.01
ARG CG  CD   single n 1.521 0.02   1.521 0.02
ARG CD  NE   single n 1.467 0.01   1.467 0.01
ARG NE  CZ   single n 1.327 0.0153 1.327 0.0153
ARG CZ  NH1  single n 1.321 0.0134 1.321 0.0134
ARG CZ  NH2  double n 1.321 0.0134 1.321 0.0134
ARG N   H    single n 0.902 0.0102 1.018 0.052
ARG N   H2   single n 0.902 0.0102 1.018 0.052
ARG N   H3   single n 0.902 0.0102 1.018 0.052
ARG CA  HA   single n 0.991 0.02   1.092 0.01
ARG CB  HB3  single n 0.981 0.0141 1.092 0.01
ARG CB  HB2  single n 0.981 0.0141 1.092 0.01
ARG CG  HG3  single n 0.982 0.0161 1.092 0.01
ARG CG  HG2  single n 0.982 0.0161 1.092 0.01
ARG CD  HD3  single n 0.979 0.0175 1.092 0.01
ARG CD  HD2  single n 0.979 0.0175 1.092 0.01
ARG NE  HE   single n 0.871 0.02   1.013 0.012
ARG NH1 HH11 single n 0.884 0.02   1.013 0.012
ARG NH1 HH12 single n 0.884 0.02   1.013 0.012
ARG NH2 HH21 single n 0.884 0.02   1.013 0.012
ARG NH2 HH22 single n 0.884 0.02   1.013 0.012

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
ARG CA   N   H    109.99  3
ARG CA   N   H2   109.99  3
ARG CA   N   H3   109.99  3
ARG H    N   H2   109.032 3
ARG H    N   H3   109.032 3
ARG H2   N   H3   109.032 3
ARG N    CA  C    109.258 1.5
ARG N    CA  CB   110.44  2.46
ARG N    CA  HA   108.387 1.58
ARG C    CA  CB   111.059 3
ARG C    CA  HA   108.774 1.79
ARG CB   CA  HA   109.08  2.33
ARG CA   C   O    117.148 1.6
ARG CA   C   OXT  117.148 1.6
ARG O    C   OXT  125.704 1.5
ARG CA   CB  CG   114.16  3
ARG CA   CB  HB3  108.677 1.74
ARG CA   CB  HB2  108.677 1.74
ARG CG   CB  HB3  108.721 1.5
ARG CG   CB  HB2  108.721 1.5
ARG HB3  CB  HB2  107.655 1.5
ARG CB   CG  CD   112.025 3
ARG CB   CG  HG3  109.216 1.64
ARG CB   CG  HG2  109.216 1.64
ARG CD   CG  HG3  108.991 1.5
ARG CD   CG  HG2  108.991 1.5
ARG HG3  CG  HG2  107.958 2.23
ARG CG   CD  NE   112.275 3
ARG CG   CD  HD3  109.172 2.35
ARG CG   CD  HD2  109.172 2.35
ARG NE   CD  HD3  109.193 1.5
ARG NE   CD  HD2  109.193 1.5
ARG HD3  CD  HD2  107.932 1.94
ARG CD   NE  CZ   124.614 2.32
ARG CD   NE  HE   117.935 2.37
ARG CZ   NE  HE   117.451 2.77
ARG NE   CZ  NH1  120.032 1.9
ARG NE   CZ  NH2  120.032 1.9
ARG NH1  CZ  NH2  119.937 1.95
ARG CZ   NH1 HH11 119.775 3
ARG CZ   NH1 HH12 119.775 3
ARG HH11 NH1 HH12 120.45  3
ARG CZ   NH2 HH21 119.775 3
ARG CZ   NH2 HH22 119.775 3
ARG HH21 NH2 HH22 120.45  3

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
ARG chi1      N  CA CB  CG   -60 10 3
ARG chi2      CA CB CG  CD   180 10 3
ARG chi3      CB CG CD  NE   60  10 3
ARG chi4      CG CD NE  CZ   180 10 6
ARG chi5      CD NE CZ  NH2  0   5  2
ARG hh1       NE CZ NH1 HH12 0   5  2
ARG hh2       NE CZ NH2 HH22 0   5  2
ARG sp3_sp3_1 C  CA N   H    180 10 3
ARG sp2_sp3_1 O  C  CA  N    0   10 6

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
ARG chir_1 CA N C CB positive

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
ARG plan-1 C    0.02
ARG plan-1 CA   0.02
ARG plan-1 O    0.02
ARG plan-1 OXT  0.02
ARG plan-2 CD   0.02
ARG plan-2 CZ   0.02
ARG plan-2 HE   0.02
ARG plan-2 NE   0.02
ARG plan-3 CZ   0.02
ARG plan-3 NE   0.02
ARG plan-3 NH1  0.02
ARG plan-3 NH2  0.02
ARG plan-4 CZ   0.02
ARG plan-4 HH11 0.02
ARG plan-4 HH12 0.02
ARG plan-4 NH1  0.02
ARG plan-5 CZ   0.02
ARG plan-5 HH21 0.02
ARG plan-5 HH22 0.02
ARG plan-5 NH2  0.02

data_link_TRANS
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
TRANS 1 C 2 N SINGLE 1.337 0.011

loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
TRANS 1 CA 1 C 2 N  115.917 1.50
TRANS 1 O  1 C 2 N  123.469 1.50
TRANS 1 C  2 N 2 CA 122.095 1.76
TRANS 1 C  2 N 2 H  119.176 1.83

loop_
_chem_link_tor.link_id
_chem_link_tor.id
_chem_link_tor.atom_1_comp_id
_chem_link_tor.atom_id_1
_chem_link_tor.atom_2_comp_id
_chem_link_tor.atom_id_2
_chem_link_tor.atom_3_comp_id
_chem_link_tor.atom_id_3
_chem_link_tor.atom_4_comp_id
_chem_link_tor.atom_id_4
_chem_link_tor.value_angle
_chem_link_tor.value_angle_esd
_chem_link_tor.period
TRANS psi   1 N  1 CA 1 C  2 N  160.00 30.0 2
TRANS omega 1 CA 1 C  2 N  2 CA 180.00 5.0  0
TRANS phi   1 C  2 N  2 CA 2 C  60.00  20.0 3

loop_
_chem_link_plane.link_id
_chem_link_plane.plane_id
_chem_link_plane.atom_comp_id
_chem_link_plane.atom_id
_chem_link_plane.dist_esd
TRANS plan-1 1 CA 0.020
TRANS plan-1 1 C  0.020
TRANS plan-1 2 N  0.020
TRANS plan-1 1 O  0.020
TRANS plan-2 2 CA 0.020
TRANS plan-2 1 C  0.020
TRANS plan-2 2 H  0.020
TRANS plan-2 2 N  0.020

loop_
_chem_link.id
_chem_link.name
_chem_link.comp_id_1
_chem_link.mod_id_1
_chem_link.group_comp_1
_chem_link.comp_id_2
_chem_link.mod_id_2
_chem_link.group_comp_2
TRANS TRANS ? DEL-OXT peptide ? DEL-HN1 peptide

data_link_PTRANS
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
PTRANS 1 C 2 N SINGLE 1.352 0.010

loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
PTRANS 1 CA 1 C 2 N 118.415 1.50
PTRANS 1 O  1 C 2 N 121.016 1.53
PTRANS 2 CA 2 N 1 C 120.469 1.50
PTRANS 2 CD 2 N 1 C 124.005 1.50

loop_
_chem_link_tor.link_id
_chem_link_tor.id
_chem_link_tor.atom_1_comp_id
_chem_link_tor.atom_id_1
_chem_link_tor.atom_2_comp_id
_chem_link_tor.atom_id_2
_chem_link_tor.atom_3_comp_id
_chem_link_tor.atom_id_3
_chem_link_tor.atom_4_comp_id
_chem_link_tor.atom_id_4
_chem_link_tor.value_angle
_chem_link_tor.value_angle_esd
_chem_link_tor.period
PTRANS psi   1 N  1 CA 1 C  2 N  160.00 30.0 2
PTRANS omega 1 CA 1 C  2 N  2 CA 180.00 5.0  0
PTRANS phi   1 C  2 N  2 CA 2 C  60.00  20.0 3

loop_
_chem_link_plane.link_id
_chem_link_plane.plane_id
_chem_link_plane.atom_comp_id
_chem_link_plane.atom_id
_chem_link_plane.dist_esd
PTRANS plan-1 1 CA 0.020
PTRANS plan-1 1 C  0.020
PTRANS plan-1 2 N  0.020
PTRANS plan-1 1 O  0.020
PTRANS plan-2 1 C  .020
PTRANS plan-2 2 N  .020
PTRANS plan-2 2 CA .020
PTRANS plan-2 2 CD .020

loop_
_chem_link.id
_chem_link.name
_chem_link.comp_id_1
_chem_link.mod_id_1
_chem_link.group_comp_1
_chem_link.comp_id_2
_chem_link.mod_id_2
_chem_link.group_comp_2
PTRANS PTRANS ? DEL-OXT peptide ? DEL-HNP P-peptide

data_mod_DEL-OXT
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_charge
DEL-OXT delete OXT . O OC -1

loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
_chem_mod_bond.new_value_dist_nucleus
_chem_mod_bond.new_value_dist_nucleus_esd
DEL-OXT delete C  OXT single .     .     .     .
DEL-OXT change CA C   single 1.526 0.010 1.526 0.010
DEL-OXT change C  O   double 1.229 0.012 1.229 0.012

loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
DEL-OXT delete CA C OXT .       .
DEL-OXT delete O  C OXT .       .
DEL-OXT change CA C O   120.614 1.50

loop_
_chem_mod_plane_atom.mod_id
_chem_mod_plane_atom.function
_chem_mod_plane_atom.plane_id
_chem_mod_plane_atom.atom_id
_chem_mod_plane_atom.new_dist_esd
DEL-OXT delete plan-1 C   0.020
DEL-OXT delete plan-1 CA  0.020
DEL-OXT delete plan-1 O   0.020
DEL-OXT delete plan-1 OXT 0.020

loop_
_chem_mod_tor.mod_id
_chem_mod_tor.function
_chem_mod_tor.atom_id_1
_chem_mod_tor.atom_id_2
_chem_mod_tor.atom_id_3
_chem_mod_tor.atom_id_4
_chem_mod_tor.new_value_angle
_chem_mod_tor.new_value_angle_esd
DEL-OXT delete O C CA N 0.000 10.0

loop_
_chem_mod.id
_chem_mod.name
_chem_mod.comp_id
_chem_mod.group_id
DEL-OXT 'delete_OXT_from_peptide' ? peptide

data_mod_DEL-HN1
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_charge
DEL-HN1 delete H2 . H H   0
DEL-HN1 delete H3 . H H   0
DEL-HN1 change N  . N NH1 0

loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
_chem_mod_bond.new_value_dist_nucleus
_chem_mod_bond.new_value_dist_nucleus_esd
DEL-HN1 delete N  H2 single .     .     .     .
DEL-HN1 delete N  H3 single .     .     .     .
DEL-HN1 change CA N  single 1.453 0.010 1.453 0.010
DEL-HN1 change N  H  single 0.914 0.010 1.036 0.016

loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
DEL-HN1 delete CA N H2 .       .
DEL-HN1 delete CA N H3 .       .
DEL-HN1 delete H  N H2 .       .
DEL-HN1 delete H  N H3 .       .
DEL-HN1 delete H2 N H3 .       .
DEL-HN1 change CA N H  118.729 1.50

loop_
_chem_mod_tor.mod_id
_chem_mod_tor.function
_chem_mod_tor.atom_id_1
_chem_mod_tor.atom_id_2
_chem_mod_tor.atom_id_3
_chem_mod_tor.atom_id_4
_chem_mod_tor.new_value_angle
_chem_mod_tor.new_value_angle_esd
DEL-HN1 delete C CA N H 180 10

loop_
_chem_mod.id
_chem_mod.name
_chem_mod.comp_id
_chem_mod.group_id
DEL-HN1 'delete_Hs_from_peptide' ? peptide

data_mod_DEL-HNP
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_charge
DEL-HNP delete H  . H H   0
DEL-HNP delete H2 . H H   0
DEL-HNP change N  . N NH0 0

loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
_chem_mod_bond.new_value_dist_nucleus
_chem_mod_bond.new_value_dist_nucleus_esd
DEL-HNP delete N H  single .     .      .     .
DEL-HNP delete N H2 single .     .      .     .
DEL-HNP change N CA single 1.459 0.0100 1.459 0.0100
DEL-HNP change N CD single 1.472 0.0100 1.472 0.0100

loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
DEL-HNP delete CA N  H  .       .
DEL-HNP delete CA N  H2 .       .
DEL-HNP delete CD N  H  .       .
DEL-HNP delete CD N  H2 .       .
DEL-HNP delete H  N  H2 .       .
DEL-HNP change CA N  CD 112.597 1.50
DEL-HNP change N  CA C  113.251 1.50
DEL-HNP change N  CD CG 102.887 1.50

loop_
_chem_mod.id
_chem_mod.name
_chem_mod.comp_id
_chem_mod.group_id
DEL-HNP 'delete_Hs_from_peptide' ? peptide
