data_7oko
_entry.id                         7oko

_cell.entry_id                    7oko
_cell.length_a                    125.4
_cell.length_b                    66
_cell.length_c                    96.8
_cell.angle_alpha                 90
_cell.angle_beta                  90
_cell.angle_gamma                 90

_symmetry.entry_id                7oko
_symmetry.space_group_name_H-M    "P 1"
_symmetry.Int_Tables_number       1

loop_
_entity.id
_entity.type
0 polymer
1 polymer
2 polymer
3 polymer


loop_
_software.pdbx_ordinal
_software.classification
_software.name
_software.version
_software.date
_software.description
1 refinement refmac 5.8.0430 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                92.468
_refine.solvent_model_details     NONE
_refine.pdbx_solvent_vdw_probe_radii ?
_refine.pdbx_solvent_ion_probe_radii ?
_refine.pdbx_solvent_shrinkage_radii ?
_refine.ls_d_res_high             3.000
_refine.ls_d_res_low              125.400
_refine.ls_number_reflns_R_work   62143
_refine.ls_number_reflns_R_free   ?
_refine.ls_number_reflns_obs      ?
_refine.ls_R_factor_R_work        0.3615
_refine.ls_R_factor_R_free        ?
_refine.ls_R_factor_all           0.362
_refine.ls_wR_factor_R_work       0.362
_refine.ls_wR_factor_R_free       ?
_refine.ls_percent_reflns_obs     100.000
_refine.ls_percent_reflns_R_free  0.000
_refine.correlation_coeff_Fo_to_Fc 0.931
_refine.correlation_coeff_Fo_to_Fc_free ?
_refine.pdbx_overall_ESU_R        0.241
_refine.pdbx_overall_ESU_R_Free   ?
_refine.overall_SU_ML             0.258
_refine.overall_SU_B              17.190
_refine.pdbx_average_fsc_overall  0.6062
_refine.pdbx_average_fsc_work     0.6062
_refine.pdbx_average_fsc_free     0.0000
_refine.entry_id                  7oko
_refine.pdbx_refine_id            "FIT TO EM MODEL"

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
20 125.400 13.344 698  100.0000 698  0.198 0.198 0 ? 0.198 0.990 ? "FIT TO EM MODEL"
20 13.344  9.462  1279 100.0000 1279 0.194 0.194 0 ? 0.194 0.956 ? "FIT TO EM MODEL"
20 9.462   7.733  1681 100.0000 1681 0.239 0.239 0 ? 0.239 0.929 ? "FIT TO EM MODEL"
20 7.733   6.701  1933 100.0000 1933 0.260 0.260 0 ? 0.260 0.915 ? "FIT TO EM MODEL"
20 6.701   5.995  2196 100.0000 2196 0.267 0.267 0 ? 0.267 0.907 ? "FIT TO EM MODEL"
20 5.995   5.474  2452 100.0000 2452 0.260 0.260 0 ? 0.260 0.919 ? "FIT TO EM MODEL"
20 5.474   5.068  2619 100.0000 2619 0.278 0.278 0 ? 0.278 0.926 ? "FIT TO EM MODEL"
20 5.068   4.741  2901 100.0000 2901 0.317 0.317 0 ? 0.317 0.924 ? "FIT TO EM MODEL"
20 4.741   4.471  3048 100.0000 3048 0.352 0.352 0 ? 0.352 0.912 ? "FIT TO EM MODEL"
20 4.471   4.241  3229 100.0000 3229 0.394 0.394 0 ? 0.394 0.883 ? "FIT TO EM MODEL"
20 4.241   4.044  3306 100.0000 3306 0.413 0.413 0 ? 0.413 0.828 ? "FIT TO EM MODEL"
20 4.044   3.872  3585 100.0000 3585 0.405 0.405 0 ? 0.405 0.774 ? "FIT TO EM MODEL"
20 3.872   3.720  3653 100.0000 3653 0.435 0.435 0 ? 0.435 0.675 ? "FIT TO EM MODEL"
20 3.720   3.585  3828 100.0000 3828 0.479 0.479 0 ? 0.479 0.593 ? "FIT TO EM MODEL"
20 3.585   3.464  3934 100.0000 3934 0.506 0.506 0 ? 0.506 0.522 ? "FIT TO EM MODEL"
20 3.464   3.354  4146 100.0000 4146 0.589 0.589 0 ? 0.589 0.429 ? "FIT TO EM MODEL"
20 3.354   3.254  4227 100.0000 4227 0.675 0.675 0 ? 0.675 0.355 ? "FIT TO EM MODEL"
20 3.254   3.162  4330 100.0000 4330 0.751 0.751 0 ? 0.751 0.221 ? "FIT TO EM MODEL"
20 3.162   3.078  4479 100.0000 4479 0.835 0.835 0 ? 0.835 0.151 ? "FIT TO EM MODEL"
20 3.078   3.000  4619 100.0000 4619 0.872 0.872 0 ? 0.872 0.049 ? "FIT TO EM MODEL"

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             2619 0.008  0.012  "FIT TO EM MODEL"
r_bond_other_d               2475 0.000  0.016  "FIT TO EM MODEL"
r_angle_refined_deg          3574 1.587  1.789  "FIT TO EM MODEL"
r_angle_other_deg            5673 0.566  1.751  "FIT TO EM MODEL"
r_dihedral_angle_1_deg       327  7.511  5.000  "FIT TO EM MODEL"
r_dihedral_angle_2_deg       25   6.166  5.000  "FIT TO EM MODEL"
r_dihedral_angle_3_deg       396  15.724 10.000 "FIT TO EM MODEL"
r_dihedral_angle_6_deg       113  13.672 10.000 "FIT TO EM MODEL"
r_chiral_restr               398  0.067  0.200  "FIT TO EM MODEL"
r_gen_planes_refined         3199 0.007  0.020  "FIT TO EM MODEL"
r_gen_planes_other           633  0.002  0.020  "FIT TO EM MODEL"
r_nbd_refined                583  0.240  0.200  "FIT TO EM MODEL"
r_symmetry_nbd_other         2386 0.234  0.200  "FIT TO EM MODEL"
r_nbtor_refined              1350 0.188  0.200  "FIT TO EM MODEL"
r_symmetry_nbtor_other       1462 0.089  0.200  "FIT TO EM MODEL"
r_xyhbond_nbd_refined        50   0.270  0.200  "FIT TO EM MODEL"
r_symmetry_xyhbond_nbd_other 1    0.314  0.200  "FIT TO EM MODEL"
r_mcbond_it                  1323 10.322 8.437  "FIT TO EM MODEL"
r_mcbond_other               1322 10.322 8.435  "FIT TO EM MODEL"
r_mcangle_it                 1645 16.741 15.077 "FIT TO EM MODEL"
r_mcangle_other              1646 16.736 15.078 "FIT TO EM MODEL"
r_scbond_it                  1296 14.217 9.694  "FIT TO EM MODEL"
r_scbond_other               1296 14.216 9.693  "FIT TO EM MODEL"
r_scangle_it                 1929 24.482 17.020 "FIT TO EM MODEL"
r_scangle_other              1930 24.476 17.020 "FIT TO EM MODEL"
r_lrange_it                  2882 31.227 76.285 "FIT TO EM MODEL"
r_lrange_other               2882 31.227 76.293 "FIT TO EM MODEL"
r_ncsr_local_group_1         1006 0.229  0.050  "FIT TO EM MODEL"

_ccp4_form_factor.scat_method     Mott-Bethe
_ccp4_form_factor.scat_data_source electron

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
_atom_type.scat_Cromer_Mann_c
N 7  7  12.2220 0.0057  3.1346 9.8933  2.0141 28.9975 1.1672 0.5826  -11.5379
C 6  6  2.3103  20.8439 1.0201 10.2075 1.5888 0.5687  0.8651 51.6512 0.2156
O 8  8  3.0487  13.2771 2.2870 5.7011  1.5464 0.3239  0.8671 32.9089 0.2508
H 1  1  0.4930  10.5109 0.3229 26.1257 0.1402 3.1424  0.0408 57.7997 0.0030
S 16 16 6.9054  1.4679  5.2035 22.2151 1.4379 0.2536  1.5863 56.1720 0.8669

_ccp4_struct_ncs.method           local

loop_
_struct_ncs_ens.id
_struct_ncs_ens.details
1 "Local NCS retraints between domains:       1       2 "

loop_
_struct_ncs_dom.id
_struct_ncs_dom.pdbx_ens_id
_struct_ncs_dom.details
1 1 "0"
2 1 "1"

loop_
_struct_ncs_dom_lim.dom_id
_struct_ncs_dom_lim.pdbx_ens_id
_struct_ncs_dom_lim.pdbx_component_id
_struct_ncs_dom_lim.ccp4_span_id
_struct_ncs_dom_lim.beg_auth_asym_id
_struct_ncs_dom_lim.beg_auth_seq_id
_struct_ncs_dom_lim.end_auth_asym_id
_struct_ncs_dom_lim.end_auth_seq_id
_struct_ncs_dom_lim.refine_code
1 1 1 1 0 158 0 202 1
2 1 1 1 1 158 1 202 1

loop_
_refine_ls_restr_ncs.pdbx_ordinal
_refine_ls_restr_ncs.dom_id
_refine_ls_restr_ncs.pdbx_refine_id
_refine_ls_restr_ncs.pdbx_ens_id
_refine_ls_restr_ncs.pdbx_auth_asym_id
_refine_ls_restr_ncs.pdbx_type
_refine_ls_restr_ncs.weight_position
_refine_ls_restr_ncs.weight_B_iso
_refine_ls_restr_ncs.rms_dev_position
_refine_ls_restr_ncs.rms_dev_B_iso
1 1 "FIT TO EM MODEL" 1 0 "Local ncs" 0.05004 . 0.22876 .
2 2 "FIT TO EM MODEL" 1 1 "Local ncs" 0.05004 . 0.22876 .

_ccp4_refine_ls.jelly_body        no

_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 1    N N   . ALA 0xp 0 69  ? 88.857  52.185 78.947 1 118.249 ? 69  0 1
ATOM 2    C CA  . ALA 0xp 0 69  ? 90.24   52.36  78.437 1 124.509 ? 69  0 1
ATOM 3    C C   . ALA 0xp 0 69  ? 91.282  52.037 79.516 1 137.777 ? 69  0 1
ATOM 4    O O   . ALA 0xp 0 69  ? 92.311  52.71  79.599 1 142.155 ? 69  0 1
ATOM 5    C CB  . ALA 0xp 0 69  ? 90.405  53.775 77.914 1 120.454 ? 69  0 1
ATOM 6    N N   . THR 0xp 0 70  ? 91.028  50.989 80.32  1 147.491 ? 70  0 1
ATOM 7    C CA  . THR 0xp 0 70  ? 91.908  50.595 81.416 1 152.304 ? 70  0 1
ATOM 8    C C   . THR 0xp 0 70  ? 92.83   49.474 80.942 1 111.681 ? 70  0 1
ATOM 9    O O   . THR 0xp 0 70  ? 92.884  49.174 79.753 1 115.208 ? 70  0 1
ATOM 10   C CB  . THR 0xp 0 70  ? 91.07   50.17  82.629 1 202.179 ? 70  0 1
ATOM 11   O OG1 . THR 0xp 0 70  ? 90.304  49.034 82.231 1 215.327 ? 70  0 1
ATOM 12   C CG2 . THR 0xp 0 70  ? 90.153  51.273 83.136 1 219.244 ? 70  0 1
ATOM 13   N N   . SER 0xp 0 71  ? 93.549  48.848 81.878 1 94.846  ? 71  0 1
ATOM 14   C CA  . SER 0xp 0 71  ? 94.365  47.691 81.552 1 91.65   ? 71  0 1
ATOM 15   C C   . SER 0xp 0 71  ? 93.494  46.621 80.898 1 88.084  ? 71  0 1
ATOM 16   O O   . SER 0xp 0 71  ? 92.337  46.446 81.275 1 88.996  ? 71  0 1
ATOM 17   C CB  . SER 0xp 0 71  ? 95.082  47.151 82.781 1 88.918  ? 71  0 1
ATOM 18   O OG  . SER 0xp 0 71  ? 95.628  48.22  83.542 1 90.272  ? 71  0 1
ATOM 19   N N   . ALA 0xp 0 72  ? 94.064  45.914 79.913 1 80.451  ? 72  0 1
ATOM 20   C CA  . ALA 0xp 0 72  ? 93.434  44.74  79.331 1 73.96   ? 72  0 1
ATOM 21   C C   . ALA 0xp 0 72  ? 93.438  43.567 80.313 1 68.135  ? 72  0 1
ATOM 22   O O   . ALA 0xp 0 72  ? 94.143  43.584 81.323 1 82.999  ? 72  0 1
ATOM 23   C CB  . ALA 0xp 0 72  ? 94.177  44.375 78.088 1 82.441  ? 72  0 1
ATOM 24   N N   . VAL 0xp 0 73  ? 92.659  42.536 80.002 1 59.306  ? 73  0 1
ATOM 25   C CA  . VAL 0xp 0 73  ? 92.435  41.453 80.944 1 69.66   ? 73  0 1
ATOM 26   C C   . VAL 0xp 0 73  ? 93.507  40.393 80.786 1 52.591  ? 73  0 1
ATOM 27   O O   . VAL 0xp 0 73  ? 94.076  40.257 79.71  1 65.685  ? 73  0 1
ATOM 28   C CB  . VAL 0xp 0 73  ? 91.04   40.825 80.775 1 117.137 ? 73  0 1
ATOM 29   C CG1 . VAL 0xp 0 73  ? 89.93   41.77  81.241 1 148.591 ? 73  0 1
ATOM 30   C CG2 . VAL 0xp 0 73  ? 90.796  40.349 79.345 1 130.318 ? 73  0 1
ATOM 31   N N   . GLU 0xp 0 74  ? 93.734  39.624 81.855 1 44.693  ? 74  0 1
ATOM 32   C CA  . GLU 0xp 0 74  ? 94.782  38.615 81.865 1 45.037  ? 74  0 1
ATOM 33   C C   . GLU 0xp 0 74  ? 94.158  37.277 81.495 1 41.223  ? 74  0 1
ATOM 34   O O   . GLU 0xp 0 74  ? 92.956  37.217 81.268 1 49.106  ? 74  0 1
ATOM 35   C CB  . GLU 0xp 0 74  ? 95.6    38.567 83.165 1 42.562  ? 74  0 1
ATOM 36   C CG  . GLU 0xp 0 74  ? 96.778  39.548 83.224 1 44.129  ? 74  0 1
ATOM 37   C CD  . GLU 0xp 0 74  ? 96.531  41.066 83.448 1 56.132  ? 74  0 1
ATOM 38   O OE1 . GLU 0xp 0 74  ? 95.381  41.497 83.154 1 66.705  ? 74  0 1
ATOM 39   O OE2 . GLU 0xp 0 74  ? 97.427  41.869 83.914 1 52.366  ? 74  0 1
ATOM 40   N N   . VAL 0xp 0 75  ? 94.999  36.249 81.371 1 37.852  ? 75  0 1
ATOM 41   C CA  . VAL 0xp 0 75  ? 94.539  34.887 81.213 1 41.724  ? 75  0 1
ATOM 42   C C   . VAL 0xp 0 75  ? 95.432  33.96  82.017 1 54.004  ? 75  0 1
ATOM 43   O O   . VAL 0xp 0 75  ? 96.429  33.46  81.499 1 54.519  ? 75  0 1
ATOM 44   C CB  . VAL 0xp 0 75  ? 94.525  34.415 79.76  1 42.926  ? 75  0 1
ATOM 45   C CG1 . VAL 0xp 0 75  ? 94.35   32.89  79.669 1 41.592  ? 75  0 1
ATOM 46   C CG2 . VAL 0xp 0 75  ? 93.491  35.203 78.963 1 44.764  ? 75  0 1
ATOM 47   N N   . PRO 0xp 0 76  ? 95.046  33.611 83.264 1 76.194  ? 76  0 1
ATOM 48   C CA  . PRO 0xp 0 76  ? 95.906  32.807 84.124 1 79.482  ? 76  0 1
ATOM 49   C C   . PRO 0xp 0 76  ? 96.227  31.457 83.499 1 87.117  ? 76  0 1
ATOM 50   O O   . PRO 0xp 0 76  ? 95.326  30.694 83.167 1 90.479  ? 76  0 1
ATOM 51   C CB  . PRO 0xp 0 76  ? 95.167  32.671 85.439 1 75.695  ? 76  0 1
ATOM 52   C CG  . PRO 0xp 0 76  ? 93.749  33.099 85.124 1 92.009  ? 76  0 1
ATOM 53   C CD  . PRO 0xp 0 76  ? 93.734  33.899 83.854 1 91.314  ? 76  0 1
ATOM 54   N N   . SER 0xp 0 77  ? 97.528  31.224 83.287 1 99.826  ? 77  0 1
ATOM 55   C CA  . SER 0xp 0 77  ? 98.027  29.947 82.816 1 107.998 ? 77  0 1
ATOM 56   C C   . SER 0xp 0 77  ? 97.735  28.882 83.866 1 118.975 ? 77  0 1
ATOM 57   O O   . SER 0xp 0 77  ? 97.444  29.195 85.024 1 100.214 ? 77  0 1
ATOM 58   C CB  . SER 0xp 0 77  ? 99.509  29.992 82.5   1 104.066 ? 77  0 1
ATOM 59   O OG  . SER 0xp 0 77  ? 99.979  28.713 82.075 1 101.641 ? 77  0 1
ATOM 60   N N   . ALA 0xp 0 78  ? 97.844  27.623 83.427 1 127.534 ? 78  0 1
ATOM 61   C CA  . ALA 0xp 0 78  ? 97.565  26.475 84.272 1 125.306 ? 78  0 1
ATOM 62   C C   . ALA 0xp 0 78  ? 98.659  26.326 85.335 1 110.265 ? 78  0 1
ATOM 63   O O   . ALA 0xp 0 78  ? 99.333  27.291 85.699 1 93.757  ? 78  0 1
ATOM 64   C CB  . ALA 0xp 0 78  ? 97.408  25.245 83.385 1 122.852 ? 78  0 1
ATOM 65   N N   . SER 0xp 0 79  ? 98.785  25.112 85.878 1 107.118 ? 79  0 1
ATOM 66   C CA  . SER 0xp 0 79  ? 99.92   24.751 86.705 1 112.519 ? 79  0 1
ATOM 67   C C   . SER 0xp 0 79  ? 100.397 23.352 86.324 1 102.67  ? 79  0 1
ATOM 68   O O   . SER 0xp 0 79  ? 99.594  22.489 85.981 1 104.07  ? 79  0 1
ATOM 69   C CB  . SER 0xp 0 79  ? 99.56   24.835 88.162 1 142.673 ? 79  0 1
ATOM 70   O OG  . SER 0xp 0 79  ? 100.722 24.818 88.983 1 164.397 ? 79  0 1
ATOM 71   N N   . ARG 0xp 0 80  ? 101.711 23.144 86.394 1 104.888 ? 80  0 1
ATOM 72   C CA  . ARG 0xp 0 80  ? 102.318 21.878 86.029 1 123.056 ? 80  0 1
ATOM 73   C C   . ARG 0xp 0 80  ? 101.649 20.743 86.816 1 119.145 ? 80  0 1
ATOM 74   O O   . ARG 0xp 0 80  ? 101.439 19.67  86.209 1 128.42  ? 80  0 1
ATOM 75   C CB  . ARG 0xp 0 80  ? 103.817 21.931 86.343 1 178.485 ? 80  0 1
ATOM 76   C CG  . ARG 0xp 0 80  ? 104.634 20.759 85.815 1 227.868 ? 80  0 1
ATOM 77   C CD  . ARG 0xp 0 80  ? 105.945 20.55  86.574 1 262.795 ? 80  0 1
ATOM 78   N NE  . ARG 0xp 0 80  ? 105.732 19.917 87.882 1 291.785 ? 80  0 1
ATOM 79   C CZ  . ARG 0xp 0 80  ? 105.822 18.61  88.146 1 312.54  ? 80  0 1
ATOM 80   N NH1 . ARG 0xp 0 80  ? 106.077 17.74  87.18  1 316.073 ? 80  0 1
ATOM 81   N NH2 . ARG 0xp 0 80  ? 105.63  18.171 89.381 1 314.44  ? 80  0 1
ATOM 82   O OXT . ARG 0xp 0 80  ? 101.367 20.967 88.011 1 129.874 ? 80  0 1
ATOM 83   N N   . THR 0xp 0 157 ? 103.35  21.439 73.486 1 186.984 ? 157 0 1
ATOM 84   C CA  . THR 0xp 0 157 ? 102.951 22.824 73.14  1 192.258 ? 157 0 1
ATOM 85   C C   . THR 0xp 0 157 ? 101.573 22.806 72.481 1 187.704 ? 157 0 1
ATOM 86   O O   . THR 0xp 0 157 ? 101.408 22.213 71.417 1 205.035 ? 157 0 1
ATOM 87   C CB  . THR 0xp 0 157 ? 104.012 23.467 72.241 1 188.649 ? 157 0 1
ATOM 88   O OG1 . THR 0xp 0 157 ? 104.588 22.468 71.403 1 178.546 ? 157 0 1
ATOM 89   C CG2 . THR 0xp 0 157 ? 105.143 24.087 73.041 1 182.812 ? 157 0 1
ATOM 90   N N   . VAL 0xp 0 158 ? 100.592 23.463 73.118 1 173.075 ? 158 0 1
ATOM 91   C CA  . VAL 0xp 0 158 ? 99.231  23.488 72.606 1 172.105 ? 158 0 1
ATOM 92   C C   . VAL 0xp 0 158 ? 98.776  24.939 72.464 1 157.02  ? 158 0 1
ATOM 93   O O   . VAL 0xp 0 158 ? 98.882  25.744 73.392 1 141.727 ? 158 0 1
ATOM 94   C CB  . VAL 0xp 0 158 ? 98.245  22.67  73.462 1 185.995 ? 158 0 1
ATOM 95   C CG1 . VAL 0xp 0 158 ? 96.813  22.78  72.946 1 187.254 ? 158 0 1
ATOM 96   C CG2 . VAL 0xp 0 158 ? 98.663  21.205 73.539 1 196.467 ? 158 0 1
ATOM 97   N N   . HIS 0xp 0 159 ? 98.243  25.24  71.274 1 139.266 ? 159 0 1
ATOM 98   C CA  . HIS 0xp 0 159 ? 97.747  26.566 70.953 1 120.325 ? 159 0 1
ATOM 99   C C   . HIS 0xp 0 159 ? 96.453  26.784 71.72  1 87.96   ? 159 0 1
ATOM 100  O O   . HIS 0xp 0 159 ? 95.768  25.823 72.057 1 87.299  ? 159 0 1
ATOM 101  C CB  . HIS 0xp 0 159 ? 97.546  26.727 69.441 1 135.64  ? 159 0 1
ATOM 102  C CG  . HIS 0xp 0 159 ? 98.703  26.219 68.653 1 151.092 ? 159 0 1
ATOM 103  N ND1 . HIS 0xp 0 159 ? 99.931  26.847 68.598 1 158.529 ? 159 0 1
ATOM 104  C CD2 . HIS 0xp 0 159 ? 98.821  25.09  67.95  1 152.735 ? 159 0 1
ATOM 105  C CE1 . HIS 0xp 0 159 ? 100.755 26.12  67.86  1 162.686 ? 159 0 1
ATOM 106  N NE2 . HIS 0xp 0 159 ? 100.1   25.048 67.453 1 163.1   ? 159 0 1
ATOM 107  N N   . PRO 0xp 0 160 ? 96.059  28.046 71.978 1 67.598  ? 160 0 1
ATOM 108  C CA  . PRO 0xp 0 160 ? 94.834  28.318 72.713 1 73.908  ? 160 0 1
ATOM 109  C C   . PRO 0xp 0 160 ? 93.567  27.787 72.042 1 99.53   ? 160 0 1
ATOM 110  O O   . PRO 0xp 0 160 ? 93.582  27.429 70.862 1 105.121 ? 160 0 1
ATOM 111  C CB  . PRO 0xp 0 160 ? 94.811  29.835 72.756 1 65.805  ? 160 0 1
ATOM 112  C CG  . PRO 0xp 0 160 ? 95.643  30.28  71.56  1 56.506  ? 160 0 1
ATOM 113  C CD  . PRO 0xp 0 160 ? 96.735  29.273 71.528 1 59.384  ? 160 0 1
ATOM 114  N N   . GLN 0xp 0 161 ? 92.482  27.702 72.825 1 110.165 ? 161 0 1
ATOM 115  C CA  . GLN 0xp 0 161 ? 91.13   27.659 72.28  1 112.471 ? 161 0 1
ATOM 116  C C   . GLN 0xp 0 161 ? 90.187  28.352 73.259 1 88.4    ? 161 0 1
ATOM 117  O O   . GLN 0xp 0 161 ? 90.577  28.67  74.384 1 78.11   ? 161 0 1
ATOM 118  C CB  . GLN 0xp 0 161 ? 90.604  26.259 71.962 1 104.966 ? 161 0 1
ATOM 119  C CG  . GLN 0xp 0 161 ? 90.369  25.421 73.209 1 100.241 ? 161 0 1
ATOM 120  C CD  . GLN 0xp 0 161 ? 91.658  24.932 73.823 1 94.217  ? 161 0 1
ATOM 121  O OE1 . GLN 0xp 0 161 ? 92.667  24.773 73.124 1 80.998  ? 161 0 1
ATOM 122  N NE2 . GLN 0xp 0 161 ? 91.617  24.7   75.129 1 98.525  ? 161 0 1
ATOM 123  N N   . ARG 0xp 0 162 ? 88.958  28.588 72.793 1 71.624  ? 162 0 1
ATOM 124  C CA  . ARG 0xp 0 162 ? 87.985  29.278 73.612 1 69.171  ? 162 0 1
ATOM 125  C C   . ARG 0xp 0 162 ? 87.307  28.246 74.509 1 90.591  ? 162 0 1
ATOM 126  O O   . ARG 0xp 0 162 ? 87.517  27.034 74.368 1 95.69   ? 162 0 1
ATOM 127  C CB  . ARG 0xp 0 162 ? 86.954  30.017 72.767 1 61.621  ? 162 0 1
ATOM 128  C CG  . ARG 0xp 0 162 ? 87.543  30.713 71.555 1 59.886  ? 162 0 1
ATOM 129  C CD  . ARG 0xp 0 162 ? 86.729  31.911 71.254 1 58.623  ? 162 0 1
ATOM 130  N NE  . ARG 0xp 0 162 ? 86.83   32.773 72.432 1 57.484  ? 162 0 1
ATOM 131  C CZ  . ARG 0xp 0 162 ? 86.271  33.959 72.512 1 68.56   ? 162 0 1
ATOM 132  N NH1 . ARG 0xp 0 162 ? 85.502  34.415 71.528 1 80.793  ? 162 0 1
ATOM 133  N NH2 . ARG 0xp 0 162 ? 86.493  34.708 73.576 1 71.759  ? 162 0 1
ATOM 134  N N   . SER 0xp 0 163 ? 86.471  28.761 75.417 1 90.197  ? 163 0 1
ATOM 135  C CA  . SER 0xp 0 163 ? 85.778  27.969 76.417 1 90.832  ? 163 0 1
ATOM 136  C C   . SER 0xp 0 163 ? 84.353  27.691 75.968 1 100.165 ? 163 0 1
ATOM 137  O O   . SER 0xp 0 163 ? 83.734  28.553 75.346 1 102.949 ? 163 0 1
ATOM 138  C CB  . SER 0xp 0 163 ? 85.747  28.719 77.692 1 100.889 ? 163 0 1
ATOM 139  O OG  . SER 0xp 0 163 ? 85.089  29.969 77.499 1 99.545  ? 163 0 1
ATOM 140  N N   . ARG 0xp 0 164 ? 83.833  26.515 76.339 1 112.925 ? 164 0 1
ATOM 141  C CA  . ARG 0xp 0 164 ? 82.52   26.083 75.888 1 123.171 ? 164 0 1
ATOM 142  C C   . ARG 0xp 0 164 ? 81.463  27.042 76.433 1 125.682 ? 164 0 1
ATOM 143  O O   . ARG 0xp 0 164 ? 81.667  27.694 77.461 1 120.035 ? 164 0 1
ATOM 144  C CB  . ARG 0xp 0 164 ? 82.241  24.627 76.284 1 120.913 ? 164 0 1
ATOM 145  C CG  . ARG 0xp 0 164 ? 81.21   23.928 75.409 1 120.894 ? 164 0 1
ATOM 146  C CD  . ARG 0xp 0 164 ? 81.733  23.691 73.992 1 124.673 ? 164 0 1
ATOM 147  N NE  . ARG 0xp 0 164 ? 80.67   23.325 73.047 1 134.947 ? 164 0 1
ATOM 148  C CZ  . ARG 0xp 0 164 ? 80.124  24.117 72.116 1 148.511 ? 164 0 1
ATOM 149  N NH1 . ARG 0xp 0 164 ? 80.52   25.372 71.965 1 146.548 ? 164 0 1
ATOM 150  N NH2 . ARG 0xp 0 164 ? 79.156  23.652 71.341 1 154.012 ? 164 0 1
ATOM 151  N N   . ASP 0xp 0 165 ? 80.353  27.154 75.695 1 131.294 ? 165 0 1
ATOM 152  C CA  . ASP 0xp 0 165 ? 79.273  28.043 76.082 1 145.539 ? 165 0 1
ATOM 153  C C   . ASP 0xp 0 165 ? 78.312  27.322 77.024 1 168.258 ? 165 0 1
ATOM 154  O O   . ASP 0xp 0 165 ? 78.336  26.1   77.146 1 173.261 ? 165 0 1
ATOM 155  C CB  . ASP 0xp 0 165 ? 78.586  28.62  74.858 1 131.684 ? 165 0 1
ATOM 156  C CG  . ASP 0xp 0 165 ? 79.299  29.813 74.248 1 126.365 ? 165 0 1
ATOM 157  O OD1 . ASP 0xp 0 165 ? 80.18   30.379 74.931 1 118.63  ? 165 0 1
ATOM 158  O OD2 . ASP 0xp 0 165 ? 78.953  30.167 73.104 1 139.46  ? 165 0 1
ATOM 159  N N   . GLN 0xp 0 166 ? 77.46   28.122 77.673 1 162.887 ? 166 0 1
ATOM 160  C CA  . GLN 0xp 0 166 ? 76.369  27.62  78.488 1 145.588 ? 166 0 1
ATOM 161  C C   . GLN 0xp 0 166 ? 75.071  28.312 78.069 1 148.224 ? 166 0 1
ATOM 162  O O   . GLN 0xp 0 166 ? 75.05   29.471 77.645 1 135.843 ? 166 0 1
ATOM 163  C CB  . GLN 0xp 0 166 ? 76.645  27.802 79.98  1 128.515 ? 166 0 1
ATOM 164  C CG  . GLN 0xp 0 166 ? 76.487  29.234 80.478 1 121.484 ? 166 0 1
ATOM 165  C CD  . GLN 0xp 0 166 ? 77.613  30.142 80.041 1 115.871 ? 166 0 1
ATOM 166  O OE1 . GLN 0xp 0 166 ? 78.339  29.873 79.076 1 113.263 ? 166 0 1
ATOM 167  N NE2 . GLN 0xp 0 166 ? 77.764  31.24  80.76  1 114.388 ? 166 0 1
ATOM 168  N N   . ILE 0xp 0 167 ? 73.969  27.583 78.239 1 141.338 ? 167 0 1
ATOM 169  C CA  . ILE 0xp 0 167 ? 72.676  28     77.727 1 121.589 ? 167 0 1
ATOM 170  C C   . ILE 0xp 0 167 ? 71.633  27.883 78.84  1 121.243 ? 167 0 1
ATOM 171  O O   . ILE 0xp 0 167 ? 71.672  26.962 79.661 1 116.243 ? 167 0 1
ATOM 172  C CB  . ILE 0xp 0 167 ? 72.326  27.158 76.49  1 102.529 ? 167 0 1
ATOM 173  C CG1 . ILE 0xp 0 167 ? 72.464  25.664 76.784 1 106.926 ? 167 0 1
ATOM 174  C CG2 . ILE 0xp 0 167 ? 73.179  27.586 75.299 1 93.59   ? 167 0 1
ATOM 175  C CD1 . ILE 0xp 0 167 ? 72.056  24.763 75.637 1 129.024 ? 167 0 1
ATOM 176  N N   . ALA 0xp 0 168 ? 70.714  28.853 78.862 1 106.869 ? 168 0 1
ATOM 177  C CA  . ALA 0xp 0 168 ? 69.616  28.857 79.81  1 99.204  ? 168 0 1
ATOM 178  C C   . ALA 0xp 0 168 ? 68.296  28.862 79.046 1 103.656 ? 168 0 1
ATOM 179  O O   . ALA 0xp 0 168 ? 68.134  29.666 78.126 1 110.264 ? 168 0 1
ATOM 180  C CB  . ALA 0xp 0 168 ? 69.734  30.066 80.697 1 97.106  ? 168 0 1
ATOM 181  N N   . THR 0xp 0 169 ? 67.382  27.956 79.431 1 95.169  ? 169 0 1
ATOM 182  C CA  . THR 0xp 0 169 ? 66.069  27.837 78.809 1 91.832  ? 169 0 1
ATOM 183  C C   . THR 0xp 0 169 ? 65.011  28.315 79.803 1 97.182  ? 169 0 1
ATOM 184  O O   . THR 0xp 0 169 ? 65.036  27.944 80.978 1 110.117 ? 169 0 1
ATOM 185  C CB  . THR 0xp 0 169 ? 65.785  26.398 78.362 1 87.917  ? 169 0 1
ATOM 186  O OG1 . THR 0xp 0 169 ? 65.344  25.661 79.5   1 93.22   ? 169 0 1
ATOM 187  C CG2 . THR 0xp 0 169 ? 66.991  25.716 77.744 1 83.108  ? 169 0 1
ATOM 188  N N   . VAL 0xp 0 170 ? 64.071  29.137 79.315 1 85.106  ? 170 0 1
ATOM 189  C CA  . VAL 0xp 0 170 ? 62.973  29.635 80.128 1 68.253  ? 170 0 1
ATOM 190  C C   . VAL 0xp 0 170 ? 61.682  29.059 79.578 1 79.825  ? 170 0 1
ATOM 191  O O   . VAL 0xp 0 170 ? 61.61   28.823 78.369 1 116.627 ? 170 0 1
ATOM 192  C CB  . VAL 0xp 0 170 ? 62.926  31.158 80.033 1 58.865  ? 170 0 1
ATOM 193  C CG1 . VAL 0xp 0 170 ? 61.816  31.739 80.871 1 58.459  ? 170 0 1
ATOM 194  C CG2 . VAL 0xp 0 170 ? 64.259  31.732 80.434 1 64.454  ? 170 0 1
ATOM 195  N N   . TRP 0xp 0 171 ? 60.68   28.875 80.446 1 64.249  ? 171 0 1
ATOM 196  C CA  . TRP 0xp 0 171 ? 59.384  28.368 80.023 1 56.815  ? 171 0 1
ATOM 197  C C   . TRP 0xp 0 171 ? 58.341  29.436 80.283 1 49.173  ? 171 0 1
ATOM 198  O O   . TRP 0xp 0 171 ? 58.111  29.818 81.419 1 61.249  ? 171 0 1
ATOM 199  C CB  . TRP 0xp 0 171 ? 59.054  27.055 80.734 1 60.893  ? 171 0 1
ATOM 200  C CG  . TRP 0xp 0 171 ? 57.702  26.492 80.405 1 75.53   ? 171 0 1
ATOM 201  C CD1 . TRP 0xp 0 171 ? 57.377  25.555 79.463 1 75.13   ? 171 0 1
ATOM 202  C CD2 . TRP 0xp 0 171 ? 56.488  26.789 81.122 1 95.61   ? 171 0 1
ATOM 203  N NE1 . TRP 0xp 0 171 ? 56.042  25.258 79.531 1 80.787  ? 171 0 1
ATOM 204  C CE2 . TRP 0xp 0 171 ? 55.476  25.997 80.54  1 104.517 ? 171 0 1
ATOM 205  C CE3 . TRP 0xp 0 171 ? 56.165  27.644 82.187 1 85.307  ? 171 0 1
ATOM 206  C CZ2 . TRP 0xp 0 171 ? 54.166  26.052 81.002 1 118.042 ? 171 0 1
ATOM 207  C CZ3 . TRP 0xp 0 171 ? 54.869  27.698 82.633 1 75.065  ? 171 0 1
ATOM 208  C CH2 . TRP 0xp 0 171 ? 53.893  26.898 82.058 1 97.997  ? 171 0 1
ATOM 209  N N   . ILE 0xp 0 172 ? 57.743  29.932 79.213 1 49.389  ? 172 0 1
ATOM 210  C CA  . ILE 0xp 0 172 ? 56.798  31.017 79.32  1 55.697  ? 172 0 1
ATOM 211  C C   . ILE 0xp 0 172 ? 55.395  30.432 79.453 1 71.472  ? 172 0 1
ATOM 212  O O   . ILE 0xp 0 172 ? 54.98   29.595 78.645 1 83.892  ? 172 0 1
ATOM 213  C CB  . ILE 0xp 0 172 ? 56.91   31.925 78.096 1 56.904  ? 172 0 1
ATOM 214  C CG1 . ILE 0xp 0 172 ? 58.349  32.231 77.789 1 65.756  ? 172 0 1
ATOM 215  C CG2 . ILE 0xp 0 172 ? 56.088  33.194 78.286 1 56.502  ? 172 0 1
ATOM 216  C CD1 . ILE 0xp 0 172 ? 59.041  33.019 78.878 1 70.32   ? 172 0 1
ATOM 217  N N   . ALA 0xp 0 173 ? 54.674  30.89  80.482 1 64.912  ? 173 0 1
ATOM 218  C CA  . ALA 0xp 0 173 ? 53.296  30.489 80.707 1 61.15   ? 173 0 1
ATOM 219  C C   . ALA 0xp 0 173 ? 52.297  31.144 79.738 1 45.19   ? 173 0 1
ATOM 220  O O   . ALA 0xp 0 173 ? 52.345  32.359 79.487 1 34.847  ? 173 0 1
ATOM 221  C CB  . ALA 0xp 0 173 ? 52.943  30.837 82.115 1 76.599  ? 173 0 1
ATOM 222  N N   . PRO 0xp 0 174 ? 51.313  30.36  79.216 1 35.857  ? 174 0 1
ATOM 223  C CA  . PRO 0xp 0 174 ? 50.491  30.798 78.094 1 31.561  ? 174 0 1
ATOM 224  C C   . PRO 0xp 0 174 ? 49.817  32.1   78.384 1 26.867  ? 174 0 1
ATOM 225  O O   . PRO 0xp 0 174 ? 49.378  32.299 79.488 1 34.415  ? 174 0 1
ATOM 226  C CB  . PRO 0xp 0 174 ? 49.485  29.702 77.869 1 30.923  ? 174 0 1
ATOM 227  C CG  . PRO 0xp 0 174 ? 50.214  28.488 78.411 1 36.28   ? 174 0 1
ATOM 228  C CD  . PRO 0xp 0 174 ? 51.005  28.975 79.602 1 35.932  ? 174 0 1
ATOM 229  N N   . TRP 0xp 0 175 ? 49.769  32.962 77.402 1 28.598  ? 175 0 1
ATOM 230  C CA  . TRP 0xp 0 175 ? 49.226  34.28  77.61  1 36.16   ? 175 0 1
ATOM 231  C C   . TRP 0xp 0 175 ? 48.361  34.68  76.433 1 46.185  ? 175 0 1
ATOM 232  O O   . TRP 0xp 0 175 ? 48.223  33.911 75.49  1 60.579  ? 175 0 1
ATOM 233  C CB  . TRP 0xp 0 175 ? 50.359  35.275 77.768 1 37.342  ? 175 0 1
ATOM 234  C CG  . TRP 0xp 0 175 ? 51.321  35.295 76.616 1 39.702  ? 175 0 1
ATOM 235  C CD1 . TRP 0xp 0 175 ? 52.283  34.369 76.335 1 40.509  ? 175 0 1
ATOM 236  C CD2 . TRP 0xp 0 175 ? 51.49   36.349 75.657 1 38.113  ? 175 0 1
ATOM 237  N NE1 . TRP 0xp 0 175 ? 53.025  34.765 75.26  1 38.756  ? 175 0 1
ATOM 238  C CE2 . TRP 0xp 0 175 ? 52.567  35.978 74.832 1 39.743  ? 175 0 1
ATOM 239  C CE3 . TRP 0xp 0 175 ? 50.85   37.559 75.422 1 42.53   ? 175 0 1
ATOM 240  C CZ2 . TRP 0xp 0 175 ? 53.004  36.768 73.777 1 46.94   ? 175 0 1
ATOM 241  C CZ3 . TRP 0xp 0 175 ? 51.297  38.351 74.384 1 49.101  ? 175 0 1
ATOM 242  C CH2 . TRP 0xp 0 175 ? 52.357  37.96  73.57  1 48.023  ? 175 0 1
ATOM 243  N N   . VAL 0xp 0 176 ? 47.734  35.849 76.526 1 46.224  ? 176 0 1
ATOM 244  C CA  . VAL 0xp 0 176 ? 46.819  36.271 75.492 1 46.191  ? 176 0 1
ATOM 245  C C   . VAL 0xp 0 176 ? 47.171  37.675 75.06  1 48.622  ? 176 0 1
ATOM 246  O O   . VAL 0xp 0 176 ? 47.164  38.6   75.852 1 52.475  ? 176 0 1
ATOM 247  C CB  . VAL 0xp 0 176 ? 45.368  36.216 75.951 1 49.416  ? 176 0 1
ATOM 248  C CG1 . VAL 0xp 0 176 ? 44.46   36.811 74.89  1 56.408  ? 176 0 1
ATOM 249  C CG2 . VAL 0xp 0 176 ? 44.984  34.786 76.28  1 50.931  ? 176 0 1
ATOM 250  N N   . ASP 0xp 0 177 ? 47.405  37.811 73.765 1 63.925  ? 177 0 1
ATOM 251  C CA  . ASP 0xp 0 177 ? 47.922  39.033 73.202 1 79.259  ? 177 0 1
ATOM 252  C C   . ASP 0xp 0 177 ? 46.944  40.139 73.555 1 74.291  ? 177 0 1
ATOM 253  O O   . ASP 0xp 0 177 ? 45.9    39.901 74.157 1 67.247  ? 177 0 1
ATOM 254  C CB  . ASP 0xp 0 177 ? 48.214  38.825 71.72  1 113.937 ? 177 0 1
ATOM 255  C CG  . ASP 0xp 0 177 ? 49.067  39.876 71.013 1 160.932 ? 177 0 1
ATOM 256  O OD1 . ASP 0xp 0 177 ? 49.429  40.884 71.665 1 191.806 ? 177 0 1
ATOM 257  O OD2 . ASP 0xp 0 177 ? 49.378  39.673 69.812 1 172.966 ? 177 0 1
ATOM 258  N N   . SER 0xp 0 178 ? 47.335  41.355 73.183 1 94.564  ? 178 0 1
ATOM 259  C CA  . SER 0xp 0 178 ? 46.465  42.511 73.258 1 116.692 ? 178 0 1
ATOM 260  C C   . SER 0xp 0 178 ? 45.42   42.475 72.143 1 101.879 ? 178 0 1
ATOM 261  O O   . SER 0xp 0 178 ? 44.402  43.155 72.241 1 114.861 ? 178 0 1
ATOM 262  C CB  . SER 0xp 0 178 ? 47.27   43.795 73.215 1 145.255 ? 178 0 1
ATOM 263  O OG  . SER 0xp 0 178 ? 47.885  44.009 71.948 1 154.452 ? 178 0 1
ATOM 264  N N   . ASP 0xp 0 179 ? 45.679  41.705 71.083 1 91.628  ? 179 0 1
ATOM 265  C CA  . ASP 0xp 0 179 ? 44.738  41.604 69.985 1 103.986 ? 179 0 1
ATOM 266  C C   . ASP 0xp 0 179 ? 44.09   40.227 70.002 1 79.199  ? 179 0 1
ATOM 267  O O   . ASP 0xp 0 179 ? 43.939  39.595 68.96  1 78.44   ? 179 0 1
ATOM 268  C CB  . ASP 0xp 0 179 ? 45.427  41.905 68.665 1 156.014 ? 179 0 1
ATOM 269  C CG  . ASP 0xp 0 179 ? 44.521  42.204 67.473 1 206.991 ? 179 0 1
ATOM 270  O OD1 . ASP 0xp 0 179 ? 43.279  42.09  67.613 1 224.095 ? 179 0 1
ATOM 271  O OD2 . ASP 0xp 0 179 ? 45.066  42.56  66.402 1 230.789 ? 179 0 1
ATOM 272  N N   . ASN 0xp 0 180 ? 43.742  39.761 71.2   1 69.265  ? 180 0 1
ATOM 273  C CA  . ASN 0xp 0 180 ? 43.068  38.492 71.36  1 73.512  ? 180 0 1
ATOM 274  C C   . ASN 0xp 0 180 ? 43.698  37.447 70.443 1 71.551  ? 180 0 1
ATOM 275  O O   . ASN 0xp 0 180 ? 43.089  37.034 69.448 1 78.383  ? 180 0 1
ATOM 276  C CB  . ASN 0xp 0 180 ? 41.584  38.639 71.074 1 86.71   ? 180 0 1
ATOM 277  C CG  . ASN 0xp 0 180 ? 40.815  37.388 71.426 1 114.651 ? 180 0 1
ATOM 278  O OD1 . ASN 0xp 0 180 ? 41.381  36.408 71.938 1 112.043 ? 180 0 1
ATOM 279  N ND2 . ASN 0xp 0 180 ? 39.515  37.41  71.168 1 138.927 ? 180 0 1
ATOM 280  N N   . ALA 0xp 0 181 ? 44.916  37.017 70.798 1 53.884  ? 181 0 1
ATOM 281  C CA  . ALA 0xp 0 181 ? 45.584  35.959 70.067 1 48.814  ? 181 0 1
ATOM 282  C C   . ALA 0xp 0 181 ? 46.35   35.039 71.012 1 36.143  ? 181 0 1
ATOM 283  O O   . ALA 0xp 0 181 ? 47.448  35.338 71.441 1 36.92   ? 181 0 1
ATOM 284  C CB  . ALA 0xp 0 181 ? 46.496  36.598 69.048 1 65.028  ? 181 0 1
ATOM 285  N N   . PHE 0xp 0 182 ? 45.792  33.886 71.297 1 34.083  ? 182 0 1
ATOM 286  C CA  . PHE 0xp 0 182 ? 46.272  33.1   72.41  1 35.769  ? 182 0 1
ATOM 287  C C   . PHE 0xp 0 182 ? 47.539  32.39  72.018 1 37.819  ? 182 0 1
ATOM 288  O O   . PHE 0xp 0 182 ? 47.492  31.574 71.104 1 45.053  ? 182 0 1
ATOM 289  C CB  . PHE 0xp 0 182 ? 45.253  32.019 72.748 1 40.367  ? 182 0 1
ATOM 290  C CG  . PHE 0xp 0 182 ? 45.614  31.04  73.846 1 30.887  ? 182 0 1
ATOM 291  C CD1 . PHE 0xp 0 182 ? 46.309  31.45  74.931 1 29.306  ? 182 0 1
ATOM 292  C CD2 . PHE 0xp 0 182 ? 45.169  29.729 73.797 1 30.317  ? 182 0 1
ATOM 293  C CE1 . PHE 0xp 0 182 ? 46.559  30.54  75.923 1 34.537  ? 182 0 1
ATOM 294  C CE2 . PHE 0xp 0 182 ? 45.418  28.826 74.793 1 26.231  ? 182 0 1
ATOM 295  C CZ  . PHE 0xp 0 182 ? 46.102  29.225 75.847 1 29.476  ? 182 0 1
ATOM 296  N N   . HIS 0xp 0 183 ? 48.601  32.649 72.792 1 41.59   ? 183 0 1
ATOM 297  C CA  . HIS 0xp 0 183 ? 49.938  32.122 72.567 1 42.253  ? 183 0 1
ATOM 298  C C   . HIS 0xp 0 183 ? 50.265  30.945 73.48  1 49.762  ? 183 0 1
ATOM 299  O O   . HIS 0xp 0 183 ? 49.972  30.974 74.672 1 52.41   ? 183 0 1
ATOM 300  C CB  . HIS 0xp 0 183 ? 50.958  33.192 72.902 1 40.766  ? 183 0 1
ATOM 301  C CG  . HIS 0xp 0 183 ? 50.901  34.283 71.924 1 45.913  ? 183 0 1
ATOM 302  N ND1 . HIS 0xp 0 183 ? 51.488  34.161 70.687 1 55.962  ? 183 0 1
ATOM 303  C CD2 . HIS 0xp 0 183 ? 50.358  35.49  71.982 1 46.084  ? 183 0 1
ATOM 304  C CE1 . HIS 0xp 0 183 ? 51.299  35.293 70.032 1 65.121  ? 183 0 1
ATOM 305  N NE2 . HIS 0xp 0 183 ? 50.628  36.124 70.809 1 52.167  ? 183 0 1
ATOM 306  N N   . GLN 0xp 0 184 ? 50.922  29.927 72.917 1 67.168  ? 184 0 1
ATOM 307  C CA  . GLN 0xp 0 184 ? 51.5    28.839 73.697 1 85.222  ? 184 0 1
ATOM 308  C C   . GLN 0xp 0 184 ? 53.005  28.766 73.418 1 86.738  ? 184 0 1
ATOM 309  O O   . GLN 0xp 0 184 ? 53.511  27.796 72.843 1 103.235 ? 184 0 1
ATOM 310  C CB  . GLN 0xp 0 184 ? 50.862  27.493 73.356 1 98.774  ? 184 0 1
ATOM 311  C CG  . GLN 0xp 0 184 ? 49.4    27.366 73.755 1 90.928  ? 184 0 1
ATOM 312  C CD  . GLN 0xp 0 184 ? 48.798  26.078 73.241 1 97.969  ? 184 0 1
ATOM 313  O OE1 . GLN 0xp 0 184 ? 48.825  25.783 72.037 1 116.989 ? 184 0 1
ATOM 314  N NE2 . GLN 0xp 0 184 ? 48.216  25.296 74.143 1 96.789  ? 184 0 1
ATOM 315  N N   . PRO 0xp 0 185 ? 53.781  29.782 73.831 1 69.076  ? 185 0 1
ATOM 316  C CA  . PRO 0xp 0 185 ? 55.188  29.821 73.488 1 68.637  ? 185 0 1
ATOM 317  C C   . PRO 0xp 0 185 ? 55.915  28.595 74.023 1 74.276  ? 185 0 1
ATOM 318  O O   . PRO 0xp 0 185 ? 55.501  28.014 75.03  1 70.229  ? 185 0 1
ATOM 319  C CB  . PRO 0xp 0 185 ? 55.667  31.121 74.119 1 75.376  ? 185 0 1
ATOM 320  C CG  . PRO 0xp 0 185 ? 54.408  31.884 74.474 1 72.94   ? 185 0 1
ATOM 321  C CD  . PRO 0xp 0 185 ? 53.371  30.872 74.72  1 68.947  ? 185 0 1
ATOM 322  N N   . GLY 0xp 0 186 ? 56.99   28.209 73.325 1 77.761  ? 186 0 1
ATOM 323  C CA  . GLY 0xp 0 186 ? 57.859  27.128 73.766 1 77.435  ? 186 0 1
ATOM 324  C C   . GLY 0xp 0 186 ? 58.977  27.639 74.677 1 76.352  ? 186 0 1
ATOM 325  O O   . GLY 0xp 0 186 ? 58.994  28.807 75.068 1 76.584  ? 186 0 1
ATOM 326  N N   . ARG 0xp 0 187 ? 59.943  26.764 74.964 1 73.954  ? 187 0 1
ATOM 327  C CA  . ARG 0xp 0 187 ? 61.072  27.112 75.813 1 69.941  ? 187 0 1
ATOM 328  C C   . ARG 0xp 0 187 ? 62.064  27.927 74.991 1 69.993  ? 187 0 1
ATOM 329  O O   . ARG 0xp 0 187 ? 62.625  27.423 74.016 1 87.835  ? 187 0 1
ATOM 330  C CB  . ARG 0xp 0 187 ? 61.682  25.815 76.344 1 75.919  ? 187 0 1
ATOM 331  C CG  . ARG 0xp 0 187 ? 60.653  24.96  77.065 1 90.02   ? 187 0 1
ATOM 332  C CD  . ARG 0xp 0 187 ? 61.224  23.626 77.477 1 108.644 ? 187 0 1
ATOM 333  N NE  . ARG 0xp 0 187 ? 62.204  23.81  78.552 1 138.323 ? 187 0 1
ATOM 334  C CZ  . ARG 0xp 0 187 ? 62.959  22.853 79.076 1 162.677 ? 187 0 1
ATOM 335  N NH1 . ARG 0xp 0 187 ? 62.884  21.612 78.618 1 159.699 ? 187 0 1
ATOM 336  N NH2 . ARG 0xp 0 187 ? 63.806  23.153 80.05  1 175.763 ? 187 0 1
ATOM 337  N N   . VAL 0xp 0 188 ? 62.263  29.191 75.358 1 59.256  ? 188 0 1
ATOM 338  C CA  . VAL 0xp 0 188 ? 63.243  29.999 74.659 1 68.054  ? 188 0 1
ATOM 339  C C   . VAL 0xp 0 188 ? 64.596  29.886 75.36  1 85.358  ? 188 0 1
ATOM 340  O O   . VAL 0xp 0 188 ? 64.682  30.102 76.57  1 72.279  ? 188 0 1
ATOM 341  C CB  . VAL 0xp 0 188 ? 62.85   31.47  74.577 1 71.766  ? 188 0 1
ATOM 342  C CG1 . VAL 0xp 0 188 ? 62.486  32.018 75.956 1 81.353  ? 188 0 1
ATOM 343  C CG2 . VAL 0xp 0 188 ? 63.975  32.274 73.94  1 68.19   ? 188 0 1
ATOM 344  N N   . SER 0xp 0 189 ? 65.639  29.597 74.564 1 93.152  ? 189 0 1
ATOM 345  C CA  . SER 0xp 0 189 ? 66.993  29.415 75.056 1 79.696  ? 189 0 1
ATOM 346  C C   . SER 0xp 0 189 ? 67.807  30.636 74.643 1 73.465  ? 189 0 1
ATOM 347  O O   . SER 0xp 0 189 ? 67.631  31.126 73.527 1 70.948  ? 189 0 1
ATOM 348  C CB  . SER 0xp 0 189 ? 67.561  28.112 74.532 1 74.344  ? 189 0 1
ATOM 349  O OG  . SER 0xp 0 189 ? 68.981  28.159 74.432 1 77.379  ? 189 0 1
ATOM 350  N N   . PHE 0xp 0 190 ? 68.609  31.164 75.578 1 70.06   ? 190 0 1
ATOM 351  C CA  . PHE 0xp 0 190 ? 69.444  32.321 75.3   1 79.628  ? 190 0 1
ATOM 352  C C   . PHE 0xp 0 190 ? 70.806  32.148 75.955 1 88.322  ? 190 0 1
ATOM 353  O O   . PHE 0xp 0 190 ? 70.932  31.449 76.966 1 87.612  ? 190 0 1
ATOM 354  C CB  . PHE 0xp 0 190 ? 68.861  33.638 75.802 1 88.881  ? 190 0 1
ATOM 355  C CG  . PHE 0xp 0 190 ? 68.687  33.699 77.309 1 103.762 ? 190 0 1
ATOM 356  C CD1 . PHE 0xp 0 190 ? 67.621  33.052 77.911 1 114.365 ? 190 0 1
ATOM 357  C CD2 . PHE 0xp 0 190 ? 69.545  34.438 78.117 1 127.299 ? 190 0 1
ATOM 358  C CE1 . PHE 0xp 0 190 ? 67.439  33.115 79.286 1 124.175 ? 190 0 1
ATOM 359  C CE2 . PHE 0xp 0 190 ? 69.365  34.483 79.494 1 135.784 ? 190 0 1
ATOM 360  C CZ  . PHE 0xp 0 190 ? 68.311  33.824 80.075 1 123.32  ? 190 0 1
ATOM 361  N N   . VAL 0xp 0 191 ? 71.8    32.816 75.355 1 90.773  ? 191 0 1
ATOM 362  C CA  . VAL 0xp 0 191 ? 73.172  32.775 75.83  1 96.055  ? 191 0 1
ATOM 363  C C   . VAL 0xp 0 191 ? 73.385  33.876 76.868 1 106.865 ? 191 0 1
ATOM 364  O O   . VAL 0xp 0 191 ? 72.906  35.007 76.722 1 104.774 ? 191 0 1
ATOM 365  C CB  . VAL 0xp 0 191 ? 74.161  32.931 74.669 1 108.146 ? 191 0 1
ATOM 366  C CG1 . VAL 0xp 0 191 ? 74.005  34.282 73.979 1 116.171 ? 191 0 1
ATOM 367  C CG2 . VAL 0xp 0 191 ? 75.599  32.741 75.137 1 121.651 ? 191 0 1
ATOM 368  N N   . VAL 0xp 0 192 ? 74.129  33.518 77.922 1 112.481 ? 192 0 1
ATOM 369  C CA  . VAL 0xp 0 192 ? 74.229  34.342 79.115 1 100.685 ? 192 0 1
ATOM 370  C C   . VAL 0xp 0 192 ? 75.612  34.981 79.21  1 107.52  ? 192 0 1
ATOM 371  O O   . VAL 0xp 0 192 ? 75.704  36.167 79.517 1 114.62  ? 192 0 1
ATOM 372  C CB  . VAL 0xp 0 192 ? 73.875  33.535 80.379 1 90.019  ? 192 0 1
ATOM 373  C CG1 . VAL 0xp 0 192 ? 74.866  32.426 80.698 1 80.634  ? 192 0 1
ATOM 374  C CG2 . VAL 0xp 0 192 ? 73.698  34.457 81.571 1 103.345 ? 192 0 1
ATOM 375  N N   . SER 0xp 0 193 ? 76.674  34.209 78.934 1 119.511 ? 193 0 1
ATOM 376  C CA  . SER 0xp 0 193 ? 78.037  34.713 79.01  1 114.917 ? 193 0 1
ATOM 377  C C   . SER 0xp 0 193 ? 78.859  34.263 77.805 1 113.56  ? 193 0 1
ATOM 378  O O   . SER 0xp 0 193 ? 78.949  33.068 77.512 1 117.726 ? 193 0 1
ATOM 379  C CB  . SER 0xp 0 193 ? 78.708  34.264 80.275 1 114.791 ? 193 0 1
ATOM 380  O OG  . SER 0xp 0 193 ? 79.049  32.888 80.195 1 108.518 ? 193 0 1
ATOM 381  N N   . PRO 0xp 0 194 ? 79.6    35.182 77.158 1 107.061 ? 194 0 1
ATOM 382  C CA  . PRO 0xp 0 194 ? 80.405  34.805 76.008 1 106.572 ? 194 0 1
ATOM 383  C C   . PRO 0xp 0 194 ? 81.57   33.912 76.407 1 96.45   ? 194 0 1
ATOM 384  O O   . PRO 0xp 0 194 ? 81.92   33.837 77.58  1 96.201  ? 194 0 1
ATOM 385  C CB  . PRO 0xp 0 194 ? 80.856  36.137 75.424 1 131.167 ? 194 0 1
ATOM 386  C CG  . PRO 0xp 0 194 ? 80.732  37.126 76.573 1 138.902 ? 194 0 1
ATOM 387  C CD  . PRO 0xp 0 194 ? 79.786  36.575 77.59  1 122.58  ? 194 0 1
ATOM 388  N N   . ALA 0xp 0 195 ? 82.171  33.257 75.413 1 100.899 ? 195 0 1
ATOM 389  C CA  . ALA 0xp 0 195 ? 83.349  32.441 75.639 1 109.514 ? 195 0 1
ATOM 390  C C   . ALA 0xp 0 195 ? 84.534  33.343 75.989 1 107.511 ? 195 0 1
ATOM 391  O O   . ALA 0xp 0 195 ? 84.562  34.518 75.619 1 105.155 ? 195 0 1
ATOM 392  C CB  . ALA 0xp 0 195 ? 83.619  31.58  74.414 1 108.357 ? 195 0 1
ATOM 393  N N   . ASP 0xp 0 196 ? 85.516  32.768 76.693 1 97.955  ? 196 0 1
ATOM 394  C CA  . ASP 0xp 0 196 ? 86.704  33.483 77.133 1 90.787  ? 196 0 1
ATOM 395  C C   . ASP 0xp 0 196 ? 87.957  32.638 76.927 1 72.169  ? 196 0 1
ATOM 396  O O   . ASP 0xp 0 196 ? 87.97   31.445 77.243 1 67.827  ? 196 0 1
ATOM 397  C CB  . ASP 0xp 0 196 ? 86.611  33.764 78.614 1 120.613 ? 196 0 1
ATOM 398  C CG  . ASP 0xp 0 196 ? 86.336  32.515 79.439 1 138.595 ? 196 0 1
ATOM 399  O OD1 . ASP 0xp 0 196 ? 85.74   31.566 78.88  1 119.044 ? 196 0 1
ATOM 400  O OD2 . ASP 0xp 0 196 ? 86.752  32.49  80.617 1 169.254 ? 196 0 1
ATOM 401  N N   . TRP 0xp 0 197 ? 89.016  33.298 76.442 1 53.273  ? 197 0 1
ATOM 402  C CA  . TRP 0xp 0 197 ? 90.224  32.609 76.045 1 45.791  ? 197 0 1
ATOM 403  C C   . TRP 0xp 0 197 ? 90.814  31.835 77.209 1 40.802  ? 197 0 1
ATOM 404  O O   . TRP 0xp 0 197 ? 90.807  32.303 78.331 1 46.611  ? 197 0 1
ATOM 405  C CB  . TRP 0xp 0 197 ? 91.193  33.66  75.51  1 53.41   ? 197 0 1
ATOM 406  C CG  . TRP 0xp 0 197 ? 90.832  34.174 74.139 1 52.333  ? 197 0 1
ATOM 407  C CD1 . TRP 0xp 0 197 ? 90.252  35.361 73.787 1 47.043  ? 197 0 1
ATOM 408  C CD2 . TRP 0xp 0 197 ? 91.067  33.448 72.915 1 44.383  ? 197 0 1
ATOM 409  N NE1 . TRP 0xp 0 197 ? 90.114  35.421 72.426 1 46.715  ? 197 0 1
ATOM 410  C CE2 . TRP 0xp 0 197 ? 90.6    34.26  71.869 1 45.765  ? 197 0 1
ATOM 411  C CE3 . TRP 0xp 0 197 ? 91.614  32.193 72.622 1 42.92   ? 197 0 1
ATOM 412  C CZ2 . TRP 0xp 0 197 ? 90.675  33.849 70.54  1 52.109  ? 197 0 1
ATOM 413  C CZ3 . TRP 0xp 0 197 ? 91.701  31.798 71.309 1 47.288  ? 197 0 1
ATOM 414  C CH2 . TRP 0xp 0 197 ? 91.241  32.619 70.282 1 52.404  ? 197 0 1
ATOM 415  N N   . VAL 0xp 0 198 ? 91.335  30.651 76.949 1 45.792  ? 198 0 1
ATOM 416  C CA  . VAL 0xp 0 198 ? 91.913  29.867 78.021 1 58.558  ? 198 0 1
ATOM 417  C C   . VAL 0xp 0 198 ? 92.989  28.927 77.481 1 82.143  ? 198 0 1
ATOM 418  O O   . VAL 0xp 0 198 ? 92.85   28.372 76.387 1 92.812  ? 198 0 1
ATOM 419  C CB  . VAL 0xp 0 198 ? 90.806  29.052 78.697 1 70.947  ? 198 0 1
ATOM 420  C CG1 . VAL 0xp 0 198 ? 90.188  28.031 77.741 1 78.908  ? 198 0 1
ATOM 421  C CG2 . VAL 0xp 0 198 ? 91.335  28.351 79.942 1 83.091  ? 198 0 1
ATOM 422  N N   . LEU 0xp 0 199 ? 94.01   28.68  78.311 1 92.674  ? 199 0 1
ATOM 423  C CA  . LEU 0xp 0 199 ? 95.1    27.789 77.954 1 100.425 ? 199 0 1
ATOM 424  C C   . LEU 0xp 0 199 ? 94.822  26.391 78.481 1 103.685 ? 199 0 1
ATOM 425  O O   . LEU 0xp 0 199 ? 94.599  26.207 79.679 1 91.243  ? 199 0 1
ATOM 426  C CB  . LEU 0xp 0 199 ? 96.428  28.295 78.502 1 109.909 ? 199 0 1
ATOM 427  C CG  . LEU 0xp 0 199 ? 97.121  29.342 77.63  1 122.657 ? 199 0 1
ATOM 428  C CD1 . LEU 0xp 0 199 ? 97.35   28.783 76.226 1 132.703 ? 199 0 1
ATOM 429  C CD2 . LEU 0xp 0 199 ? 96.345  30.658 77.591 1 116.026 ? 199 0 1
ATOM 430  N N   . PRO 0xp 0 200 ? 94.921  25.357 77.618 1 108.415 ? 200 0 1
ATOM 431  C CA  . PRO 0xp 0 200 ? 94.669  23.99  78.042 1 112.353 ? 200 0 1
ATOM 432  C C   . PRO 0xp 0 200 ? 95.827  23.436 78.858 1 122.506 ? 200 0 1
ATOM 433  O O   . PRO 0xp 0 200 ? 96.981  23.588 78.461 1 120.284 ? 200 0 1
ATOM 434  C CB  . PRO 0xp 0 200 ? 94.513  23.216 76.744 1 112.218 ? 200 0 1
ATOM 435  C CG  . PRO 0xp 0 200 ? 94.759  24.22  75.636 1 120.162 ? 200 0 1
ATOM 436  C CD  . PRO 0xp 0 200 ? 95.385  25.432 76.228 1 114.301 ? 200 0 1
ATOM 437  N N   . ALA 0xp 0 201 ? 95.509  22.77  79.973 1 139.655 ? 201 0 1
ATOM 438  C CA  . ALA 0xp 0 201 ? 96.523  22.241 80.872 1 154.353 ? 201 0 1
ATOM 439  C C   . ALA 0xp 0 201 ? 96.975  20.865 80.384 1 163.729 ? 201 0 1
ATOM 440  O O   . ALA 0xp 0 201 ? 97.057  19.907 81.156 1 179.162 ? 201 0 1
ATOM 441  C CB  . ALA 0xp 0 201 ? 95.978  22.199 82.279 1 159.982 ? 201 0 1
ATOM 442  N N   . ARG 0xp 0 202 ? 97.29   20.792 79.087 1 168.304 ? 202 0 1
ATOM 443  C CA  . ARG 0xp 0 202 ? 97.631  19.53  78.451 1 187.051 ? 202 0 1
ATOM 444  C C   . ARG 0xp 0 202 ? 98.975  19.053 78.998 1 158.285 ? 202 0 1
ATOM 445  O O   . ARG 0xp 0 202 ? 99.395  19.46  80.08  1 168.589 ? 202 0 1
ATOM 446  C CB  . ARG 0xp 0 202 ? 97.611  19.719 76.928 1 238.423 ? 202 0 1
ATOM 447  C CG  . ARG 0xp 0 202 ? 96.24   20.013 76.33  1 283.586 ? 202 0 1
ATOM 448  C CD  . ARG 0xp 0 202 ? 95.253  18.851 76.436 1 313.446 ? 202 0 1
ATOM 449  N NE  . ARG 0xp 0 202 ? 95.764  17.581 75.904 1 332.467 ? 202 0 1
ATOM 450  C CZ  . ARG 0xp 0 202 ? 95.892  17.248 74.618 1 339.762 ? 202 0 1
ATOM 451  N NH1 . ARG 0xp 0 202 ? 95.469  18.062 73.663 1 339.267 ? 202 0 1
ATOM 452  N NH2 . ARG 0xp 0 202 ? 96.433  16.084 74.294 1 339.491 ? 202 0 1
ATOM 453  N N   . VAL 0xp 0 203 ? 99.642  18.169 78.257 1 143.428 ? 203 0 1
ATOM 454  C CA  . VAL 0xp 0 203 ? 100.994 17.771 78.603 1 151.805 ? 203 0 1
ATOM 455  C C   . VAL 0xp 0 203 ? 101.983 18.705 77.9   1 149.898 ? 203 0 1
ATOM 456  O O   . VAL 0xp 0 203 ? 102.55  18.345 76.868 1 163.087 ? 203 0 1
ATOM 457  C CB  . VAL 0xp 0 203 ? 101.217 16.293 78.228 1 172.393 ? 203 0 1
ATOM 458  C CG1 . VAL 0xp 0 203 ? 102.565 15.785 78.732 1 185.498 ? 203 0 1
ATOM 459  C CG2 . VAL 0xp 0 203 ? 100.083 15.403 78.729 1 169.194 ? 203 0 1
ATOM 460  N N   . ASN 0xp 0 204 ? 102.198 19.899 78.48  1 144.888 ? 204 0 1
ATOM 461  C CA  . ASN 0xp 0 204 ? 102.988 20.961 77.861 1 145.687 ? 204 0 1
ATOM 462  C C   . ASN 0xp 0 204 ? 104.471 20.839 78.256 1 151.274 ? 204 0 1
ATOM 463  O O   . ASN 0xp 0 204 ? 104.872 19.718 78.648 1 158.039 ? 204 0 1
ATOM 464  C CB  . ASN 0xp 0 204 ? 102.467 22.355 78.216 1 137.272 ? 204 0 1
ATOM 465  C CG  . ASN 0xp 0 204 ? 101.012 22.572 77.862 1 135.75  ? 204 0 1
ATOM 466  O OD1 . ASN 0xp 0 204 ? 100.298 21.623 77.516 1 141.345 ? 204 0 1
ATOM 467  N ND2 . ASN 0xp 0 204 ? 100.538 23.807 77.964 1 134.116 ? 204 0 1
ATOM 468  O OXT . ASN 0xp 0 204 ? 105.192 21.872 78.151 1 135.369 ? 204 0 1
ATOM 469  N N   . VAL 1xp 1 158 ? 13.553  27.773 73.446 1 204.535 ? 158 1 1
ATOM 470  C CA  . VAL 1xp 1 158 ? 12.78   28.911 72.86  1 205.999 ? 158 1 1
ATOM 471  C C   . VAL 1xp 1 158 ? 13.634  30.178 72.878 1 213.031 ? 158 1 1
ATOM 472  O O   . VAL 1xp 1 158 ? 13.353  31.11  72.122 1 217.244 ? 158 1 1
ATOM 473  C CB  . VAL 1xp 1 158 ? 11.439  29.116 73.602 1 199.761 ? 158 1 1
ATOM 474  C CG1 . VAL 1xp 1 158 ? 11.631  29.7   75     1 201.443 ? 158 1 1
ATOM 475  C CG2 . VAL 1xp 1 158 ? 10.453  29.962 72.798 1 182.57  ? 158 1 1
ATOM 476  N N   . HIS 1xp 1 159 ? 14.655  30.205 73.75  1 202.319 ? 159 1 1
ATOM 477  C CA  . HIS 1xp 1 159 ? 15.528  31.357 73.896 1 189.977 ? 159 1 1
ATOM 478  C C   . HIS 1xp 1 159 ? 16.38   31.503 72.64  1 159.615 ? 159 1 1
ATOM 479  O O   . HIS 1xp 1 159 ? 16.611  30.527 71.927 1 171.494 ? 159 1 1
ATOM 480  C CB  . HIS 1xp 1 159 ? 16.402  31.222 75.147 1 208.738 ? 159 1 1
ATOM 481  C CG  . HIS 1xp 1 159 ? 17.348  30.071 75.084 1 255.784 ? 159 1 1
ATOM 482  N ND1 . HIS 1xp 1 159 ? 18.599  30.187 74.519 1 285.599 ? 159 1 1
ATOM 483  C CD2 . HIS 1xp 1 159 ? 17.241  28.794 75.487 1 284.836 ? 159 1 1
ATOM 484  C CE1 . HIS 1xp 1 159 ? 19.225  29.018 74.592 1 298.96  ? 159 1 1
ATOM 485  N NE2 . HIS 1xp 1 159 ? 18.418  28.158 75.176 1 298.293 ? 159 1 1
ATOM 486  N N   . PRO 1xp 1 160 ? 16.878  32.721 72.34  1 120.309 ? 160 1 1
ATOM 487  C CA  . PRO 1xp 1 160 ? 17.721  32.936 71.177 1 115.97  ? 160 1 1
ATOM 488  C C   . PRO 1xp 1 160 ? 19.187  32.667 71.497 1 113.86  ? 160 1 1
ATOM 489  O O   . PRO 1xp 1 160 ? 19.803  33.436 72.231 1 102.504 ? 160 1 1
ATOM 490  C CB  . PRO 1xp 1 160 ? 17.452  34.398 70.822 1 122.211 ? 160 1 1
ATOM 491  C CG  . PRO 1xp 1 160 ? 16.941  35.022 72.122 1 123.574 ? 160 1 1
ATOM 492  C CD  . PRO 1xp 1 160 ? 16.708  33.944 73.135 1 113.417 ? 160 1 1
ATOM 493  N N   . GLN 1xp 1 161 ? 19.728  31.569 70.947 1 123.331 ? 161 1 1
ATOM 494  C CA  . GLN 1xp 1 161 ? 21.066  31.092 71.272 1 122.979 ? 161 1 1
ATOM 495  C C   . GLN 1xp 1 161 ? 22.088  31.758 70.354 1 123.495 ? 161 1 1
ATOM 496  O O   . GLN 1xp 1 161 ? 21.741  32.585 69.512 1 126.363 ? 161 1 1
ATOM 497  C CB  . GLN 1xp 1 161 ? 21.175  29.571 71.144 1 122.146 ? 161 1 1
ATOM 498  C CG  . GLN 1xp 1 161 ? 21.041  29.063 69.714 1 118.581 ? 161 1 1
ATOM 499  C CD  . GLN 1xp 1 161 ? 19.603  28.937 69.269 1 118.029 ? 161 1 1
ATOM 500  O OE1 . GLN 1xp 1 161 ? 18.652  29.069 70.046 1 114.303 ? 161 1 1
ATOM 501  N NE2 . GLN 1xp 1 161 ? 19.428  28.597 68.004 1 123.247 ? 161 1 1
ATOM 502  N N   . ARG 1xp 1 162 ? 23.357  31.379 70.53  1 110.229 ? 162 1 1
ATOM 503  C CA  . ARG 1xp 1 162 ? 24.431  31.898 69.709 1 106.082 ? 162 1 1
ATOM 504  C C   . ARG 1xp 1 162 ? 24.819  30.864 68.652 1 113.427 ? 162 1 1
ATOM 505  O O   . ARG 1xp 1 162 ? 24.204  29.804 68.543 1 100.765 ? 162 1 1
ATOM 506  C CB  . ARG 1xp 1 162 ? 25.635  32.197 70.609 1 96.876  ? 162 1 1
ATOM 507  C CG  . ARG 1xp 1 162 ? 25.319  33.017 71.844 1 81.287  ? 162 1 1
ATOM 508  C CD  . ARG 1xp 1 162 ? 24.751  34.334 71.419 1 74.371  ? 162 1 1
ATOM 509  N NE  . ARG 1xp 1 162 ? 25.648  35.064 70.521 1 64.104  ? 162 1 1
ATOM 510  C CZ  . ARG 1xp 1 162 ? 26.437  36.042 70.919 1 53.875  ? 162 1 1
ATOM 511  N NH1 . ARG 1xp 1 162 ? 26.688  36.184 72.204 1 49.781  ? 162 1 1
ATOM 512  N NH2 . ARG 1xp 1 162 ? 27.007  36.835 70.025 1 54.512  ? 162 1 1
ATOM 513  N N   . SER 1xp 1 163 ? 25.851  31.221 67.877 1 108.604 ? 163 1 1
ATOM 514  C CA  . SER 1xp 1 163 ? 26.563  30.324 66.986 1 96.444  ? 163 1 1
ATOM 515  C C   . SER 1xp 1 163 ? 27.927  29.997 67.578 1 107.711 ? 163 1 1
ATOM 516  O O   . SER 1xp 1 163 ? 28.588  30.873 68.133 1 117.829 ? 163 1 1
ATOM 517  C CB  . SER 1xp 1 163 ? 26.757  30.977 65.66  1 89.611  ? 163 1 1
ATOM 518  O OG  . SER 1xp 1 163 ? 27.397  32.237 65.828 1 70.052  ? 163 1 1
ATOM 519  N N   . ARG 1xp 1 164 ? 28.373  28.75  67.411 1 115.619 ? 164 1 1
ATOM 520  C CA  . ARG 1xp 1 164 ? 29.678  28.358 67.916 1 127.457 ? 164 1 1
ATOM 521  C C   . ARG 1xp 1 164 ? 30.751  29.07  67.091 1 135.562 ? 164 1 1
ATOM 522  O O   . ARG 1xp 1 164 ? 30.516  29.448 65.943 1 129.533 ? 164 1 1
ATOM 523  C CB  . ARG 1xp 1 164 ? 29.81   26.831 67.955 1 136.91  ? 164 1 1
ATOM 524  C CG  . ARG 1xp 1 164 ? 30.92   26.303 68.853 1 138.758 ? 164 1 1
ATOM 525  C CD  . ARG 1xp 1 164 ? 30.795  26.748 70.305 1 138.107 ? 164 1 1
ATOM 526  N NE  . ARG 1xp 1 164 ? 32.021  26.487 71.068 1 147.563 ? 164 1 1
ATOM 527  C CZ  . ARG 1xp 1 164 ? 32.249  26.846 72.333 1 143.283 ? 164 1 1
ATOM 528  N NH1 . ARG 1xp 1 164 ? 31.33   27.5   73.022 1 142.289 ? 164 1 1
ATOM 529  N NH2 . ARG 1xp 1 164 ? 33.404  26.552 72.91  1 139.357 ? 164 1 1
ATOM 530  N N   . ASP 1xp 1 165 ? 31.918  29.277 67.716 1 137.74  ? 165 1 1
ATOM 531  C CA  . ASP 1xp 1 165 ? 33.006  30.041 67.123 1 123.048 ? 165 1 1
ATOM 532  C C   . ASP 1xp 1 165 ? 33.853  29.143 66.226 1 116.426 ? 165 1 1
ATOM 533  O O   . ASP 1xp 1 165 ? 33.736  27.916 66.267 1 115.173 ? 165 1 1
ATOM 534  C CB  . ASP 1xp 1 165 ? 33.888  30.682 68.186 1 107.009 ? 165 1 1
ATOM 535  C CG  . ASP 1xp 1 165 ? 33.222  31.731 69.058 1 96.438  ? 165 1 1
ATOM 536  O OD1 . ASP 1xp 1 165 ? 32.264  31.368 69.791 1 90.223  ? 165 1 1
ATOM 537  O OD2 . ASP 1xp 1 165 ? 33.669  32.897 68.991 1 84.924  ? 165 1 1
ATOM 538  N N   . GLN 1xp 1 166 ? 34.709  29.788 65.421 1 110.516 ? 166 1 1
ATOM 539  C CA  . GLN 1xp 1 166 ? 35.63   29.088 64.544 1 109.979 ? 166 1 1
ATOM 540  C C   . GLN 1xp 1 166 ? 37.052  29.593 64.794 1 104.619 ? 166 1 1
ATOM 541  O O   . GLN 1xp 1 166 ? 37.285  30.799 64.811 1 95.82   ? 166 1 1
ATOM 542  C CB  . GLN 1xp 1 166 ? 35.148  29.29  63.107 1 116.64  ? 166 1 1
ATOM 543  C CG  . GLN 1xp 1 166 ? 35.322  28.069 62.212 1 140.385 ? 166 1 1
ATOM 544  C CD  . GLN 1xp 1 166 ? 35.31   26.755 62.967 1 160.394 ? 166 1 1
ATOM 545  O OE1 . GLN 1xp 1 166 ? 36.312  26.347 63.569 1 167.812 ? 166 1 1
ATOM 546  N NE2 . GLN 1xp 1 166 ? 34.188  26.047 62.908 1 170.791 ? 166 1 1
ATOM 547  N N   . ILE 1xp 1 167 ? 37.994  28.66  64.979 1 97.12   ? 167 1 1
ATOM 548  C CA  . ILE 1xp 1 167 ? 39.362  28.994 65.343 1 85.287  ? 167 1 1
ATOM 549  C C   . ILE 1xp 1 167 ? 40.331  28.188 64.479 1 90.662  ? 167 1 1
ATOM 550  O O   . ILE 1xp 1 167 ? 40.004  27.087 64.02  1 97.046  ? 167 1 1
ATOM 551  C CB  . ILE 1xp 1 167 ? 39.599  28.708 66.839 1 67.934  ? 167 1 1
ATOM 552  C CG1 . ILE 1xp 1 167 ? 39.213  27.289 67.197 1 58.049  ? 167 1 1
ATOM 553  C CG2 . ILE 1xp 1 167 ? 38.872  29.725 67.713 1 65.632  ? 167 1 1
ATOM 554  C CD1 . ILE 1xp 1 167 ? 39.541  26.919 68.623 1 58.203  ? 167 1 1
ATOM 555  N N   . ALA 1xp 1 168 ? 41.555  28.708 64.331 1 72.791  ? 168 1 1
ATOM 556  C CA  . ALA 1xp 1 168 ? 42.637  27.947 63.733 1 67.895  ? 168 1 1
ATOM 557  C C   . ALA 1xp 1 168 ? 43.894  28.155 64.561 1 62.585  ? 168 1 1
ATOM 558  O O   . ALA 1xp 1 168 ? 44.152  29.277 64.978 1 54.372  ? 168 1 1
ATOM 559  C CB  . ALA 1xp 1 168 ? 42.828  28.387 62.316 1 79.157  ? 168 1 1
ATOM 560  N N   . THR 1xp 1 169 ? 44.639  27.066 64.82  1 67.138  ? 169 1 1
ATOM 561  C CA  . THR 1xp 1 169 ? 45.844  27.102 65.643 1 60.669  ? 169 1 1
ATOM 562  C C   . THR 1xp 1 169 ? 47.032  26.853 64.736 1 61.112  ? 169 1 1
ATOM 563  O O   . THR 1xp 1 169 ? 47.084  25.814 64.082 1 81.251  ? 169 1 1
ATOM 564  C CB  . THR 1xp 1 169 ? 45.815  26.03  66.729 1 63.628  ? 169 1 1
ATOM 565  O OG1 . THR 1xp 1 169 ? 46.219  24.76  66.208 1 60.617  ? 169 1 1
ATOM 566  C CG2 . THR 1xp 1 169 ? 44.449  25.943 67.392 1 68.371  ? 169 1 1
ATOM 567  N N   . VAL 1xp 1 170 ? 47.947  27.808 64.679 1 49.835  ? 170 1 1
ATOM 568  C CA  . VAL 1xp 1 170 ? 49.101  27.699 63.811 1 46.065  ? 170 1 1
ATOM 569  C C   . VAL 1xp 1 170 ? 50.225  27.092 64.622 1 54.21   ? 170 1 1
ATOM 570  O O   . VAL 1xp 1 170 ? 50.211  27.229 65.849 1 60.84   ? 170 1 1
ATOM 571  C CB  . VAL 1xp 1 170 ? 49.497  29.09  63.357 1 43.585  ? 170 1 1
ATOM 572  C CG1 . VAL 1xp 1 170 ? 50.671  29.044 62.4   1 46.676  ? 170 1 1
ATOM 573  C CG2 . VAL 1xp 1 170 ? 48.301  29.809 62.775 1 46.562  ? 170 1 1
ATOM 574  N N   . TRP 1xp 1 171 ? 51.16   26.411 63.938 1 52.448  ? 171 1 1
ATOM 575  C CA  . TRP 1xp 1 171 ? 52.274  25.74  64.597 1 49.809  ? 171 1 1
ATOM 576  C C   . TRP 1xp 1 171 ? 53.568  26.387 64.14  1 53.49   ? 171 1 1
ATOM 577  O O   . TRP 1xp 1 171 ? 53.873  26.381 62.942 1 79.795  ? 171 1 1
ATOM 578  C CB  . TRP 1xp 1 171 ? 52.244  24.254 64.263 1 44.479  ? 171 1 1
ATOM 579  C CG  . TRP 1xp 1 171 ? 53.402  23.469 64.792 1 49.269  ? 171 1 1
ATOM 580  C CD1 . TRP 1xp 1 171 ? 53.415  22.708 65.915 1 60.269  ? 171 1 1
ATOM 581  C CD2 . TRP 1xp 1 171 ? 54.674  23.259 64.15  1 58.817  ? 171 1 1
ATOM 582  N NE1 . TRP 1xp 1 171 ? 54.597  22.027 66.027 1 65.256  ? 171 1 1
ATOM 583  C CE2 . TRP 1xp 1 171 ? 55.383  22.347 64.956 1 68.206  ? 171 1 1
ATOM 584  C CE3 . TRP 1xp 1 171 ? 55.275  23.745 62.983 1 55.312  ? 171 1 1
ATOM 585  C CZ2 . TRP 1xp 1 171 ? 56.661  21.925 64.624 1 77.522  ? 171 1 1
ATOM 586  C CZ3 . TRP 1xp 1 171 ? 56.539  23.336 62.659 1 55.513  ? 171 1 1
ATOM 587  C CH2 . TRP 1xp 1 171 ? 57.203  22.413 63.452 1 77.091  ? 171 1 1
ATOM 588  N N   . ILE 1xp 1 172 ? 54.278  27.014 65.072 1 45.091  ? 172 1 1
ATOM 589  C CA  . ILE 1xp 1 172 ? 55.406  27.84  64.694 1 43.883  ? 172 1 1
ATOM 590  C C   . ILE 1xp 1 172 ? 56.684  27.026 64.794 1 49.371  ? 172 1 1
ATOM 591  O O   . ILE 1xp 1 172 ? 57.026  26.622 65.898 1 66.806  ? 172 1 1
ATOM 592  C CB  . ILE 1xp 1 172 ? 55.484  29.073 65.581 1 43.836  ? 172 1 1
ATOM 593  C CG1 . ILE 1xp 1 172 ? 54.113  29.682 65.743 1 53.672  ? 172 1 1
ATOM 594  C CG2 . ILE 1xp 1 172 ? 56.486  30.063 64.997 1 46.958  ? 172 1 1
ATOM 595  C CD1 . ILE 1xp 1 172 ? 53.515  30.219 64.447 1 62.784  ? 172 1 1
ATOM 596  N N   . ALA 1xp 1 173 ? 57.392  26.825 63.672 1 42.257  ? 173 1 1
ATOM 597  C CA  . ALA 1xp 1 173 ? 58.594  26.011 63.654 1 35.677  ? 173 1 1
ATOM 598  C C   . ALA 1xp 1 173 ? 59.786  26.795 64.212 1 29.81   ? 173 1 1
ATOM 599  O O   . ALA 1xp 1 173 ? 59.809  28.025 64.154 1 25.679  ? 173 1 1
ATOM 600  C CB  . ALA 1xp 1 173 ? 58.874  25.554 62.253 1 43.569  ? 173 1 1
ATOM 601  N N   . PRO 1xp 1 174 ? 60.835  26.1   64.727 1 28.743  ? 174 1 1
ATOM 602  C CA  . PRO 1xp 1 174 ? 61.95   26.745 65.405 1 29.539  ? 174 1 1
ATOM 603  C C   . PRO 1xp 1 174 ? 62.529  27.888 64.599 1 34.209  ? 174 1 1
ATOM 604  O O   . PRO 1xp 1 174 ? 62.695  27.77  63.397 1 41.917  ? 174 1 1
ATOM 605  C CB  . PRO 1xp 1 174 ? 62.986  25.659 65.578 1 25.724  ? 174 1 1
ATOM 606  C CG  . PRO 1xp 1 174 ? 62.149  24.409 65.594 1 25.908  ? 174 1 1
ATOM 607  C CD  . PRO 1xp 1 174 ? 61.026  24.647 64.659 1 28.489  ? 174 1 1
ATOM 608  N N   . TRP 1xp 1 175 ? 62.781  28.989 65.276 1 36.871  ? 175 1 1
ATOM 609  C CA  . TRP 1xp 1 175 ? 63.307  30.17  64.64  1 42.186  ? 175 1 1
ATOM 610  C C   . TRP 1xp 1 175 ? 64.245  30.863 65.611 1 54.668  ? 175 1 1
ATOM 611  O O   . TRP 1xp 1 175 ? 64.175  30.609 66.811 1 68.02   ? 175 1 1
ATOM 612  C CB  . TRP 1xp 1 175 ? 62.167  31.113 64.296 1 44.64   ? 175 1 1
ATOM 613  C CG  . TRP 1xp 1 175 ? 61.344  31.56  65.478 1 47.307  ? 175 1 1
ATOM 614  C CD1 . TRP 1xp 1 175 ? 60.399  30.843 66.148 1 46.212  ? 175 1 1
ATOM 615  C CD2 . TRP 1xp 1 175 ? 61.312  32.883 66.055 1 44.625  ? 175 1 1
ATOM 616  N NE1 . TRP 1xp 1 175 ? 59.803  31.619 67.106 1 41.833  ? 175 1 1
ATOM 617  C CE2 . TRP 1xp 1 175 ? 60.334  32.874 67.061 1 39.222  ? 175 1 1
ATOM 618  C CE3 . TRP 1xp 1 175 ? 62.019  34.062 65.82  1 53.722  ? 175 1 1
ATOM 619  C CZ2 . TRP 1xp 1 175 ? 60.056  33.988 67.836 1 42.008  ? 175 1 1
ATOM 620  C CZ3 . TRP 1xp 1 175 ? 61.719  35.178 66.569 1 53.31   ? 175 1 1
ATOM 621  C CH2 . TRP 1xp 1 175 ? 60.751  35.14  67.564 1 45.88   ? 175 1 1
ATOM 622  N N   . VAL 1xp 1 176 ? 65.075  31.779 65.117 1 54.078  ? 176 1 1
ATOM 623  C CA  . VAL 1xp 1 176 ? 66.088  32.373 65.968 1 50.095  ? 176 1 1
ATOM 624  C C   . VAL 1xp 1 176 ? 65.86   33.856 65.977 1 46.666  ? 176 1 1
ATOM 625  O O   . VAL 1xp 1 176 ? 65.633  34.444 64.933 1 58.992  ? 176 1 1
ATOM 626  C CB  . VAL 1xp 1 176 ? 67.526  32.141 65.52  1 61.425  ? 176 1 1
ATOM 627  C CG1 . VAL 1xp 1 176 ? 68.476  32.526 66.642 1 70.776  ? 176 1 1
ATOM 628  C CG2 . VAL 1xp 1 176 ? 67.76   30.702 65.062 1 69.844  ? 176 1 1
ATOM 629  N N   . ASP 1xp 1 177 ? 65.995  34.44  67.15  1 49.758  ? 177 1 1
ATOM 630  C CA  . ASP 1xp 1 177 ? 65.484  35.772 67.356 1 57.364  ? 177 1 1
ATOM 631  C C   . ASP 1xp 1 177 ? 66.372  36.744 66.596 1 58.005  ? 177 1 1
ATOM 632  O O   . ASP 1xp 1 177 ? 67.279  36.324 65.869 1 53.905  ? 177 1 1
ATOM 633  C CB  . ASP 1xp 1 177 ? 65.395  36.091 68.839 1 70.56   ? 177 1 1
ATOM 634  C CG  . ASP 1xp 1 177 ? 64.312  37.092 69.228 1 105.082 ? 177 1 1
ATOM 635  O OD1 . ASP 1xp 1 177 ? 63.684  37.68  68.311 1 133.661 ? 177 1 1
ATOM 636  O OD2 . ASP 1xp 1 177 ? 64.081  37.266 70.452 1 132.526 ? 177 1 1
ATOM 637  N N   . SER 1xp 1 178 ? 66.062  38.034 66.765 1 58.995  ? 178 1 1
ATOM 638  C CA  . SER 1xp 1 178 ? 66.929  39.112 66.34  1 65.35   ? 178 1 1
ATOM 639  C C   . SER 1xp 1 178 ? 67.939  39.44  67.438 1 77.719  ? 178 1 1
ATOM 640  O O   . SER 1xp 1 178 ? 68.841  40.247 67.226 1 88.527  ? 178 1 1
ATOM 641  C CB  . SER 1xp 1 178 ? 66.118  40.313 65.984 1 71.88   ? 178 1 1
ATOM 642  O OG  . SER 1xp 1 178 ? 66.934  41.273 65.329 1 83.843  ? 178 1 1
ATOM 643  N N   . ASP 1xp 1 179 ? 67.784  38.82  68.616 1 86.228  ? 179 1 1
ATOM 644  C CA  . ASP 1xp 1 179 ? 68.706  38.996 69.729 1 92.338  ? 179 1 1
ATOM 645  C C   . ASP 1xp 1 179 ? 69.213  37.628 70.172 1 71.635  ? 179 1 1
ATOM 646  O O   . ASP 1xp 1 179 ? 69.161  37.294 71.354 1 64.675  ? 179 1 1
ATOM 647  C CB  . ASP 1xp 1 179 ? 68.036  39.698 70.903 1 131.516 ? 179 1 1
ATOM 648  C CG  . ASP 1xp 1 179 ? 66.652  40.277 70.629 1 170.812 ? 179 1 1
ATOM 649  O OD1 . ASP 1xp 1 179 ? 66.504  40.989 69.609 1 181.677 ? 179 1 1
ATOM 650  O OD2 . ASP 1xp 1 179 ? 65.732  40.027 71.451 1 195.797 ? 179 1 1
ATOM 651  N N   . ASN 1xp 1 180 ? 69.708  36.852 69.209 1 69.171  ? 180 1 1
ATOM 652  C CA  . ASN 1xp 1 180 ? 70.118  35.476 69.439 1 81.337  ? 180 1 1
ATOM 653  C C   . ASN 1xp 1 180 ? 69.423  34.847 70.652 1 74.706  ? 180 1 1
ATOM 654  O O   . ASN 1xp 1 180 ? 69.995  34.778 71.741 1 73.189  ? 180 1 1
ATOM 655  C CB  . ASN 1xp 1 180 ? 71.633  35.345 69.542 1 105.673 ? 180 1 1
ATOM 656  C CG  . ASN 1xp 1 180 ? 72.171  34.337 68.548 1 140.702 ? 180 1 1
ATOM 657  O OD1 . ASN 1xp 1 180 ? 71.523  34.056 67.534 1 158.473 ? 180 1 1
ATOM 658  N ND2 . ASN 1xp 1 180 ? 73.351  33.786 68.802 1 165.064 ? 180 1 1
ATOM 659  N N   . ALA 1xp 1 181 ? 68.212  34.319 70.426 1 58.785  ? 181 1 1
ATOM 660  C CA  . ALA 1xp 1 181 ? 67.535  33.481 71.404 1 47.804  ? 181 1 1
ATOM 661  C C   . ALA 1xp 1 181 ? 66.68   32.432 70.701 1 41.185  ? 181 1 1
ATOM 662  O O   . ALA 1xp 1 181 ? 65.626  32.754 70.187 1 45.805  ? 181 1 1
ATOM 663  C CB  . ALA 1xp 1 181 ? 66.707  34.358 72.283 1 48.657  ? 181 1 1
ATOM 664  N N   . PHE 1xp 1 182 ? 67.129  31.18  70.657 1 40.466  ? 182 1 1
ATOM 665  C CA  . PHE 1xp 1 182 ? 66.486  30.15  69.858 1 40.006  ? 182 1 1
ATOM 666  C C   . PHE 1xp 1 182 ? 65.151  29.802 70.47  1 53.432  ? 182 1 1
ATOM 667  O O   . PHE 1xp 1 182 ? 65.168  29.251 71.576 1 53.348  ? 182 1 1
ATOM 668  C CB  . PHE 1xp 1 182 ? 67.237  28.841 70.033 1 40.14   ? 182 1 1
ATOM 669  C CG  . PHE 1xp 1 182 ? 66.976  27.708 69.082 1 41.889  ? 182 1 1
ATOM 670  C CD1 . PHE 1xp 1 182 ? 67.726  27.605 67.942 1 58.379  ? 182 1 1
ATOM 671  C CD2 . PHE 1xp 1 182 ? 66.117  26.687 69.391 1 49.111  ? 182 1 1
ATOM 672  C CE1 . PHE 1xp 1 182 ? 67.549  26.539 67.081 1 75.851  ? 182 1 1
ATOM 673  C CE2 . PHE 1xp 1 182 ? 65.932  25.627 68.528 1 63.041  ? 182 1 1
ATOM 674  C CZ  . PHE 1xp 1 182 ? 66.649  25.552 67.371 1 73.618  ? 182 1 1
ATOM 675  N N   . HIS 1xp 1 183 ? 64.043  30.112 69.754 1 57.988  ? 183 1 1
ATOM 676  C CA  . HIS 1xp 1 183 ? 62.681  29.817 70.201 1 49.628  ? 183 1 1
ATOM 677  C C   . HIS 1xp 1 183 ? 62.21   28.495 69.611 1 45.682  ? 183 1 1
ATOM 678  O O   . HIS 1xp 1 183 ? 62.304  28.301 68.404 1 40.435  ? 183 1 1
ATOM 679  C CB  . HIS 1xp 1 183 ? 61.697  30.871 69.732 1 42.073  ? 183 1 1
ATOM 680  C CG  . HIS 1xp 1 183 ? 62.034  32.209 70.213 1 39.573  ? 183 1 1
ATOM 681  N ND1 . HIS 1xp 1 183 ? 61.509  32.675 71.384 1 44.408  ? 183 1 1
ATOM 682  C CD2 . HIS 1xp 1 183 ? 62.735  33.203 69.693 1 40.243  ? 183 1 1
ATOM 683  C CE1 . HIS 1xp 1 183 ? 61.9    33.932 71.555 1 48.52   ? 183 1 1
ATOM 684  N NE2 . HIS 1xp 1 183 ? 62.658  34.265 70.543 1 43.386  ? 183 1 1
ATOM 685  N N   . GLN 1xp 1 184 ? 61.739  27.597 70.479 1 45.402  ? 184 1 1
ATOM 686  C CA  . GLN 1xp 1 184 ? 61.416  26.244 70.061 1 51.016  ? 184 1 1
ATOM 687  C C   . GLN 1xp 1 184 ? 59.988  26.2   69.522 1 51.712  ? 184 1 1
ATOM 688  O O   . GLN 1xp 1 184 ? 59.249  27.169 69.689 1 55.651  ? 184 1 1
ATOM 689  C CB  . GLN 1xp 1 184 ? 61.656  25.339 71.258 1 55.534  ? 184 1 1
ATOM 690  C CG  . GLN 1xp 1 184 ? 63.123  25.157 71.591 1 63.651  ? 184 1 1
ATOM 691  C CD  . GLN 1xp 1 184 ? 63.337  23.834 72.287 1 85.24   ? 184 1 1
ATOM 692  O OE1 . GLN 1xp 1 184 ? 63.238  22.768 71.659 1 93.032  ? 184 1 1
ATOM 693  N NE2 . GLN 1xp 1 184 ? 63.607  23.9   73.586 1 90.723  ? 184 1 1
ATOM 694  N N   . PRO 1xp 1 185 ? 59.546  25.116 68.845 1 48.001  ? 185 1 1
ATOM 695  C CA  . PRO 1xp 1 185 ? 58.245  25.111 68.199 1 48.127  ? 185 1 1
ATOM 696  C C   . PRO 1xp 1 185 ? 57.145  25.446 69.193 1 59.922  ? 185 1 1
ATOM 697  O O   . PRO 1xp 1 185 ? 57.27   25.117 70.374 1 70.389  ? 185 1 1
ATOM 698  C CB  . PRO 1xp 1 185 ? 58.108  23.704 67.628 1 46.591  ? 185 1 1
ATOM 699  C CG  . PRO 1xp 1 185 ? 59.101  22.895 68.436 1 52.43   ? 185 1 1
ATOM 700  C CD  . PRO 1xp 1 185 ? 60.235  23.833 68.709 1 52.911  ? 185 1 1
ATOM 701  N N   . GLY 1xp 1 186 ? 56.088  26.11  68.721 1 65.934  ? 186 1 1
ATOM 702  C CA  . GLY 1xp 1 186 ? 55.03   26.582 69.608 1 74.553  ? 186 1 1
ATOM 703  C C   . GLY 1xp 1 186 ? 53.71   26.676 68.851 1 77.74   ? 186 1 1
ATOM 704  O O   . GLY 1xp 1 186 ? 53.689  26.374 67.655 1 86.009  ? 186 1 1
ATOM 705  N N   . ARG 1xp 1 187 ? 52.626  27.062 69.547 1 60.604  ? 187 1 1
ATOM 706  C CA  . ARG 1xp 1 187 ? 51.324  27.235 68.914 1 48.813  ? 187 1 1
ATOM 707  C C   . ARG 1xp 1 187 ? 50.823  28.652 69.178 1 41.412  ? 187 1 1
ATOM 708  O O   . ARG 1xp 1 187 ? 51.197  29.281 70.158 1 40.804  ? 187 1 1
ATOM 709  C CB  . ARG 1xp 1 187 ? 50.323  26.166 69.367 1 44.055  ? 187 1 1
ATOM 710  C CG  . ARG 1xp 1 187 ? 50.305  24.885 68.548 1 42.389  ? 187 1 1
ATOM 711  C CD  . ARG 1xp 1 187 ? 49.506  23.856 69.289 1 48.707  ? 187 1 1
ATOM 712  N NE  . ARG 1xp 1 187 ? 49.35   22.622 68.519 1 67.108  ? 187 1 1
ATOM 713  C CZ  . ARG 1xp 1 187 ? 50.154  21.555 68.6   1 87.059  ? 187 1 1
ATOM 714  N NH1 . ARG 1xp 1 187 ? 51.321  21.631 69.237 1 86.747  ? 187 1 1
ATOM 715  N NH2 . ARG 1xp 1 187 ? 49.811  20.426 67.986 1 88.351  ? 187 1 1
ATOM 716  N N   . VAL 1xp 1 188 ? 50.026  29.171 68.251 1 35.842  ? 188 1 1
ATOM 717  C CA  . VAL 1xp 1 188 ? 49.32   30.416 68.473 1 34.33   ? 188 1 1
ATOM 718  C C   . VAL 1xp 1 188 ? 47.942  30.311 67.843 1 33.833  ? 188 1 1
ATOM 719  O O   . VAL 1xp 1 188 ? 47.836  29.957 66.677 1 40.845  ? 188 1 1
ATOM 720  C CB  . VAL 1xp 1 188 ? 50.032  31.636 67.898 1 38.527  ? 188 1 1
ATOM 721  C CG1 . VAL 1xp 1 188 ? 50.695  31.286 66.58  1 45.516  ? 188 1 1
ATOM 722  C CG2 . VAL 1xp 1 188 ? 49.064  32.802 67.707 1 40.334  ? 188 1 1
ATOM 723  N N   . SER 1xp 1 189 ? 46.9    30.65  68.612 1 31.805  ? 189 1 1
ATOM 724  C CA  . SER 1xp 1 189 ? 45.526  30.417 68.216 1 30.644  ? 189 1 1
ATOM 725  C C   . SER 1xp 1 189 ? 44.864  31.776 68.062 1 33.848  ? 189 1 1
ATOM 726  O O   . SER 1xp 1 189 ? 45.303  32.738 68.693 1 29.313  ? 189 1 1
ATOM 727  C CB  . SER 1xp 1 189 ? 44.807  29.543 69.206 1 30.067  ? 189 1 1
ATOM 728  O OG  . SER 1xp 1 189 ? 45.602  28.468 69.709 1 26.568  ? 189 1 1
ATOM 729  N N   . PHE 1xp 1 190 ? 43.869  31.846 67.162 1 44.921  ? 190 1 1
ATOM 730  C CA  . PHE 1xp 1 190 ? 43.173  33.08  66.807 1 56.83   ? 190 1 1
ATOM 731  C C   . PHE 1xp 1 190 ? 41.822  32.704 66.207 1 71.423  ? 190 1 1
ATOM 732  O O   . PHE 1xp 1 190 ? 41.668  31.602 65.659 1 69.973  ? 190 1 1
ATOM 733  C CB  . PHE 1xp 1 190 ? 43.897  33.954 65.771 1 59.441  ? 190 1 1
ATOM 734  C CG  . PHE 1xp 1 190 ? 43.941  33.372 64.36  1 65.115  ? 190 1 1
ATOM 735  C CD1 . PHE 1xp 1 190 ? 44.494  32.121 64.117 1 62.25   ? 190 1 1
ATOM 736  C CD2 . PHE 1xp 1 190 ? 43.381  34.06  63.286 1 74.585  ? 190 1 1
ATOM 737  C CE1 . PHE 1xp 1 190 ? 44.496  31.578 62.853 1 66.981  ? 190 1 1
ATOM 738  C CE2 . PHE 1xp 1 190 ? 43.422  33.525 62.008 1 78.487  ? 190 1 1
ATOM 739  C CZ  . PHE 1xp 1 190 ? 43.965  32.275 61.8   1 75.931  ? 190 1 1
ATOM 740  N N   . VAL 1xp 1 191 ? 40.869  33.649 66.27  1 76.716  ? 191 1 1
ATOM 741  C CA  . VAL 1xp 1 191 ? 39.515  33.414 65.78  1 76.821  ? 191 1 1
ATOM 742  C C   . VAL 1xp 1 191 ? 39.324  34.03  64.389 1 72.466  ? 191 1 1
ATOM 743  O O   . VAL 1xp 1 191 ? 39.857  35.101 64.102 1 67.692  ? 191 1 1
ATOM 744  C CB  . VAL 1xp 1 191 ? 38.511  33.972 66.797 1 70.719  ? 191 1 1
ATOM 745  C CG1 . VAL 1xp 1 191 ? 38.601  35.49  66.882 1 72.976  ? 191 1 1
ATOM 746  C CG2 . VAL 1xp 1 191 ? 37.1    33.506 66.47  1 71.195  ? 191 1 1
ATOM 747  N N   . VAL 1xp 1 192 ? 38.535  33.347 63.549 1 64.492  ? 192 1 1
ATOM 748  C CA  . VAL 1xp 1 192 ? 38.324  33.751 62.173 1 64.394  ? 192 1 1
ATOM 749  C C   . VAL 1xp 1 192 ? 36.939  34.359 61.989 1 81.555  ? 192 1 1
ATOM 750  O O   . VAL 1xp 1 192 ? 36.813  35.439 61.413 1 97.911  ? 192 1 1
ATOM 751  C CB  . VAL 1xp 1 192 ? 38.503  32.553 61.232 1 67.156  ? 192 1 1
ATOM 752  C CG1 . VAL 1xp 1 192 ? 39.971  32.171 61.121 1 78.665  ? 192 1 1
ATOM 753  C CG2 . VAL 1xp 1 192 ? 37.649  31.351 61.616 1 60.5    ? 192 1 1
ATOM 754  N N   . SER 1xp 1 193 ? 35.908  33.653 62.472 1 83.256  ? 193 1 1
ATOM 755  C CA  . SER 1xp 1 193 ? 34.515  33.971 62.197 1 81.391  ? 193 1 1
ATOM 756  C C   . SER 1xp 1 193 ? 33.746  34.167 63.498 1 77.101  ? 193 1 1
ATOM 757  O O   . SER 1xp 1 193 ? 33.12   33.234 64.002 1 84.017  ? 193 1 1
ATOM 758  C CB  . SER 1xp 1 193 ? 33.888  32.87  61.401 1 89.327  ? 193 1 1
ATOM 759  O OG  . SER 1xp 1 193 ? 33.832  31.666 62.158 1 76.369  ? 193 1 1
ATOM 760  N N   . PRO 1xp 1 194 ? 33.769  35.379 64.084 1 73.403  ? 194 1 1
ATOM 761  C CA  . PRO 1xp 1 194 ? 33.221  35.585 65.418 1 75.189  ? 194 1 1
ATOM 762  C C   . PRO 1xp 1 194 ? 31.745  35.242 65.504 1 75.96   ? 194 1 1
ATOM 763  O O   . PRO 1xp 1 194 ? 31.043  35.295 64.498 1 93.525  ? 194 1 1
ATOM 764  C CB  . PRO 1xp 1 194 ? 33.446  37.061 65.697 1 86.353  ? 194 1 1
ATOM 765  C CG  . PRO 1xp 1 194 ? 33.685  37.674 64.324 1 94.72   ? 194 1 1
ATOM 766  C CD  . PRO 1xp 1 194 ? 34.311  36.601 63.484 1 82.076  ? 194 1 1
ATOM 767  N N   . ALA 1xp 1 195 ? 31.301  34.856 66.699 1 81.129  ? 195 1 1
ATOM 768  C CA  . ALA 1xp 1 195 ? 29.953  34.346 66.886 1 91.911  ? 195 1 1
ATOM 769  C C   . ALA 1xp 1 195 ? 28.944  35.482 66.733 1 102.326 ? 195 1 1
ATOM 770  O O   . ALA 1xp 1 195 ? 29.224  36.606 67.144 1 98.702  ? 195 1 1
ATOM 771  C CB  . ALA 1xp 1 195 ? 29.829  33.686 68.239 1 93.462  ? 195 1 1
ATOM 772  N N   . ASP 1xp 1 196 ? 27.797  35.165 66.103 1 114.648 ? 196 1 1
ATOM 773  C CA  . ASP 1xp 1 196 ? 26.696  36.094 65.893 1 123.193 ? 196 1 1
ATOM 774  C C   . ASP 1xp 1 196 ? 25.384  35.331 65.984 1 99.606  ? 196 1 1
ATOM 775  O O   . ASP 1xp 1 196 ? 25.325  34.152 65.643 1 93.265  ? 196 1 1
ATOM 776  C CB  . ASP 1xp 1 196 ? 26.718  36.768 64.525 1 163.226 ? 196 1 1
ATOM 777  C CG  . ASP 1xp 1 196 ? 27.545  38.046 64.413 1 207.851 ? 196 1 1
ATOM 778  O OD1 . ASP 1xp 1 196 ? 28.774  37.973 64.634 1 230.947 ? 196 1 1
ATOM 779  O OD2 . ASP 1xp 1 196 ? 26.959  39.111 64.092 1 224.676 ? 196 1 1
ATOM 780  N N   . TRP 1xp 1 197 ? 24.33   36.045 66.384 1 82.232  ? 197 1 1
ATOM 781  C CA  . TRP 1xp 1 197 ? 23.047  35.439 66.707 1 69.145  ? 197 1 1
ATOM 782  C C   . TRP 1xp 1 197 ? 22.526  34.651 65.511 1 66.09   ? 197 1 1
ATOM 783  O O   . TRP 1xp 1 197 ? 22.618  35.085 64.369 1 67.517  ? 197 1 1
ATOM 784  C CB  . TRP 1xp 1 197 ? 22.036  36.522 67.094 1 62.805  ? 197 1 1
ATOM 785  C CG  . TRP 1xp 1 197 ? 22.435  37.394 68.257 1 54.648  ? 197 1 1
ATOM 786  C CD1 . TRP 1xp 1 197 ? 23.068  38.61  68.259 1 49.039  ? 197 1 1
ATOM 787  C CD2 . TRP 1xp 1 197 ? 22.161  37.089 69.634 1 46.625  ? 197 1 1
ATOM 788  N NE1 . TRP 1xp 1 197 ? 23.209  39.078 69.538 1 43.05   ? 197 1 1
ATOM 789  C CE2 . TRP 1xp 1 197 ? 22.66   38.163 70.399 1 42.44   ? 197 1 1
ATOM 790  C CE3 . TRP 1xp 1 197 ? 21.55   36.01  70.284 1 48.191  ? 197 1 1
ATOM 791  C CZ2 . TRP 1xp 1 197 ? 22.549  38.177 71.787 1 43.494  ? 197 1 1
ATOM 792  C CZ3 . TRP 1xp 1 197 ? 21.461  36.023 71.664 1 43.874  ? 197 1 1
ATOM 793  C CH2 . TRP 1xp 1 197 ? 21.937  37.102 72.401 1 42.096  ? 197 1 1
ATOM 794  N N   . VAL 1xp 1 198 ? 21.995  33.472 65.788 1 70.437  ? 198 1 1
ATOM 795  C CA  . VAL 1xp 1 198 ? 21.398  32.675 64.743 1 77.784  ? 198 1 1
ATOM 796  C C   . VAL 1xp 1 198 ? 20.024  33.257 64.436 1 91.116  ? 198 1 1
ATOM 797  O O   . VAL 1xp 1 198 ? 19.273  33.564 65.361 1 100.172 ? 198 1 1
ATOM 798  C CB  . VAL 1xp 1 198 ? 21.33   31.218 65.232 1 86.205  ? 198 1 1
ATOM 799  C CG1 . VAL 1xp 1 198 ? 20.461  31.051 66.478 1 73.636  ? 198 1 1
ATOM 800  C CG2 . VAL 1xp 1 198 ? 20.882  30.284 64.114 1 102.322 ? 198 1 1
ATOM 801  N N   . LEU 1xp 1 199 ? 19.7    33.431 63.146 1 103.681 ? 199 1 1
ATOM 802  C CA  . LEU 1xp 1 199 ? 18.372  33.89  62.759 1 114.593 ? 199 1 1
ATOM 803  C C   . LEU 1xp 1 199 ? 17.388  32.724 62.668 1 122.234 ? 199 1 1
ATOM 804  O O   . LEU 1xp 1 199 ? 17.546  31.833 61.834 1 129.94  ? 199 1 1
ATOM 805  C CB  . LEU 1xp 1 199 ? 18.402  34.643 61.438 1 133.909 ? 199 1 1
ATOM 806  C CG  . LEU 1xp 1 199 ? 18.253  36.164 61.521 1 155.63  ? 199 1 1
ATOM 807  C CD1 . LEU 1xp 1 199 ? 17.297  36.572 62.63  1 152.811 ? 199 1 1
ATOM 808  C CD2 . LEU 1xp 1 199 ? 19.602  36.845 61.67  1 168.271 ? 199 1 1
ATOM 809  N N   . PRO 1xp 1 200 ? 16.34   32.706 63.518 1 107.891 ? 200 1 1
ATOM 810  C CA  . PRO 1xp 1 200 ? 15.417  31.581 63.561 1 110.989 ? 200 1 1
ATOM 811  C C   . PRO 1xp 1 200 ? 14.587  31.448 62.291 1 117.042 ? 200 1 1
ATOM 812  O O   . PRO 1xp 1 200 ? 14.193  32.454 61.702 1 116.233 ? 200 1 1
ATOM 813  C CB  . PRO 1xp 1 200 ? 14.564  31.864 64.792 1 98.362  ? 200 1 1
ATOM 814  C CG  . PRO 1xp 1 200 ? 14.685  33.36  64.974 1 93.196  ? 200 1 1
ATOM 815  C CD  . PRO 1xp 1 200 ? 16.037  33.741 64.514 1 90.293  ? 200 1 1
ATOM 816  N N   . ALA 1xp 1 201 ? 14.349  30.196 61.883 1 127.858 ? 201 1 1
ATOM 817  C CA  . ALA 1xp 1 201 ? 13.524  29.899 60.722 1 146.38  ? 201 1 1
ATOM 818  C C   . ALA 1xp 1 201 ? 12.095  29.537 61.125 1 150.834 ? 201 1 1
ATOM 819  O O   . ALA 1xp 1 201 ? 11.222  29.488 60.262 1 137.752 ? 201 1 1
ATOM 820  C CB  . ALA 1xp 1 201 ? 14.157  28.787 59.906 1 161.227 ? 201 1 1
ATOM 821  N N   . ARG 1xp 1 202 ? 11.854  29.289 62.421 1 174.351 ? 202 1 1
ATOM 822  C CA  . ARG 1xp 1 202 ? 10.533  28.918 62.899 1 202.247 ? 202 1 1
ATOM 823  C C   . ARG 1xp 1 202 ? 10.087  29.901 63.981 1 214.194 ? 202 1 1
ATOM 824  O O   . ARG 1xp 1 202 ? 10.875  30.228 64.869 1 219.097 ? 202 1 1
ATOM 825  C CB  . ARG 1xp 1 202 ? 10.563  27.489 63.458 1 212.857 ? 202 1 1
ATOM 826  C CG  . ARG 1xp 1 202 ? 9.206   26.8   63.48  1 227.181 ? 202 1 1
ATOM 827  C CD  . ARG 1xp 1 202 ? 8.721   26.534 62.062 1 253.205 ? 202 1 1
ATOM 828  N NE  . ARG 1xp 1 202 ? 7.385   25.927 62.006 1 286.408 ? 202 1 1
ATOM 829  C CZ  . ARG 1xp 1 202 ? 6.8     25.435 60.909 1 311.652 ? 202 1 1
ATOM 830  N NH1 . ARG 1xp 1 202 ? 7.439   25.419 59.746 1 317.765 ? 202 1 1
ATOM 831  N NH2 . ARG 1xp 1 202 ? 5.571   24.946 60.982 1 311.431 ? 202 1 1
ATOM 832  N N   . VAL 1xp 1 203 ? 8.828   30.368 63.893 1 182.291 ? 203 1 1
ATOM 833  C CA  . VAL 1xp 1 203 ? 8.242   31.247 64.9   1 137.09  ? 203 1 1
ATOM 834  C C   . VAL 1xp 1 203 ? 6.817   30.772 65.253 1 133.226 ? 203 1 1
ATOM 835  O O   . VAL 1xp 1 203 ? 6.46    30.86  66.455 1 114.643 ? 203 1 1
ATOM 836  C CB  . VAL 1xp 1 203 ? 8.251   32.705 64.41  1 115.442 ? 203 1 1
ATOM 837  C CG1 . VAL 1xp 1 203 ? 7.531   33.62  65.386 1 110.923 ? 203 1 1
ATOM 838  C CG2 . VAL 1xp 1 203 ? 9.667   33.207 64.158 1 120.917 ? 203 1 1
ATOM 839  O OXT . VAL 1xp 1 203 ? 6.106   30.327 64.321 1 135.876 ? 203 1 1
ATOM 840  N N   . PRO 2xp 2 177 ? 87.172  51.169 8.474  1 103.061 ? 177 2 1
ATOM 841  C CA  . PRO 2xp 2 177 ? 87.68   49.775 8.17   1 100.215 ? 177 2 1
ATOM 842  C C   . PRO 2xp 2 177 ? 88.2    48.965 9.37   1 96.299  ? 177 2 1
ATOM 843  O O   . PRO 2xp 2 177 ? 88.771  47.89  9.173  1 84.888  ? 177 2 1
ATOM 844  C CB  . PRO 2xp 2 177 ? 88.809  50.007 7.191  1 103.581 ? 177 2 1
ATOM 845  C CG  . PRO 2xp 2 177 ? 89.287  51.426 7.471  1 107.407 ? 177 2 1
ATOM 846  C CD  . PRO 2xp 2 177 ? 88.281  52.158 8.304  1 93.43   ? 177 2 1
ATOM 847  N N   . GLY 2xp 2 178 ? 88.023  49.462 10.604 1 95.99   ? 178 2 1
ATOM 848  C CA  . GLY 2xp 2 178 ? 88.254  48.635 11.776 1 82.806  ? 178 2 1
ATOM 849  C C   . GLY 2xp 2 178 ? 87.515  49.094 13.033 1 89.123  ? 178 2 1
ATOM 850  O O   . GLY 2xp 2 178 ? 87.53   48.352 14.013 1 100.296 ? 178 2 1
ATOM 851  N N   . MET 2xp 2 179 ? 86.833  50.251 13.013 1 91.295  ? 179 2 1
ATOM 852  C CA  . MET 2xp 2 179 ? 86.362  50.891 14.239 1 110.498 ? 179 2 1
ATOM 853  C C   . MET 2xp 2 179 ? 85.303  50.037 14.958 1 118.342 ? 179 2 1
ATOM 854  O O   . MET 2xp 2 179 ? 84.755  49.09  14.385 1 118.831 ? 179 2 1
ATOM 855  C CB  . MET 2xp 2 179 ? 85.822  52.295 13.94  1 135.022 ? 179 2 1
ATOM 856  C CG  . MET 2xp 2 179 ? 86.9    53.317 13.579 1 154.86  ? 179 2 1
ATOM 857  S SD  . MET 2xp 2 179 ? 87.735  53.072 11.991 1 167.234 ? 179 2 1
ATOM 858  C CE  . MET 2xp 2 179 ? 86.697  53.941 10.803 1 154.742 ? 179 2 1
ATOM 859  N N   . MET 2xp 2 180 ? 85.024  50.392 16.23  1 109.503 ? 180 2 1
ATOM 860  C CA  . MET 2xp 2 180 ? 84.219  49.583 17.143 1 103.183 ? 180 2 1
ATOM 861  C C   . MET 2xp 2 180 ? 82.89   50.255 17.471 1 104.855 ? 180 2 1
ATOM 862  O O   . MET 2xp 2 180 ? 82.701  51.434 17.185 1 123.974 ? 180 2 1
ATOM 863  C CB  . MET 2xp 2 180 ? 84.924  49.388 18.487 1 98.734  ? 180 2 1
ATOM 864  C CG  . MET 2xp 2 180 ? 86.018  48.338 18.453 1 104.823 ? 180 2 1
ATOM 865  S SD  . MET 2xp 2 180 ? 87.086  48.378 19.908 1 134.494 ? 180 2 1
ATOM 866  C CE  . MET 2xp 2 180 ? 87.459  50.114 20.224 1 134.56  ? 180 2 1
ATOM 867  N N   . ASP 2xp 2 181 ? 82.001  49.496 18.129 1 98.846  ? 181 2 1
ATOM 868  C CA  . ASP 2xp 2 181 ? 80.589  49.829 18.253 1 86.396  ? 181 2 1
ATOM 869  C C   . ASP 2xp 2 181 ? 80.238  50.075 19.719 1 72.378  ? 181 2 1
ATOM 870  O O   . ASP 2xp 2 181 ? 79.26   49.531 20.23  1 76.424  ? 181 2 1
ATOM 871  C CB  . ASP 2xp 2 181 ? 79.745  48.712 17.646 1 92.259  ? 181 2 1
ATOM 872  C CG  . ASP 2xp 2 181 ? 80.147  48.218 16.253 1 105.85  ? 181 2 1
ATOM 873  O OD1 . ASP 2xp 2 181 ? 81.052  48.817 15.626 1 117.496 ? 181 2 1
ATOM 874  O OD2 . ASP 2xp 2 181 ? 79.561  47.214 15.792 1 112.304 ? 181 2 1
ATOM 875  N N   . SER 2xp 2 182 ? 81.02   50.925 20.387 1 74.12   ? 182 2 1
ATOM 876  C CA  . SER 2xp 2 182 ? 80.976  50.982 21.841 1 87.295  ? 182 2 1
ATOM 877  C C   . SER 2xp 2 182 ? 79.756  51.78  22.281 1 74.396  ? 182 2 1
ATOM 878  O O   . SER 2xp 2 182 ? 79.272  52.632 21.54  1 99.668  ? 182 2 1
ATOM 879  C CB  . SER 2xp 2 182 ? 82.266  51.549 22.414 1 105.021 ? 182 2 1
ATOM 880  O OG  . SER 2xp 2 182 ? 83.367  50.68  22.18  1 108.842 ? 182 2 1
ATOM 881  N N   . GLN 2xp 2 183 ? 79.252  51.486 23.476 1 63.285  ? 183 2 1
ATOM 882  C CA  . GLN 2xp 2 183 ? 78.108  52.202 24.006 1 68.781  ? 183 2 1
ATOM 883  C C   . GLN 2xp 2 183 ? 78.134  52.194 25.531 1 74.957  ? 183 2 1
ATOM 884  O O   . GLN 2xp 2 183 ? 78.69   51.288 26.148 1 99.713  ? 183 2 1
ATOM 885  C CB  . GLN 2xp 2 183 ? 76.846  51.541 23.465 1 65.533  ? 183 2 1
ATOM 886  C CG  . GLN 2xp 2 183 ? 75.578  52.262 23.888 1 75.995  ? 183 2 1
ATOM 887  C CD  . GLN 2xp 2 183 ? 74.415  51.848 23.019 1 99.587  ? 183 2 1
ATOM 888  O OE1 . GLN 2xp 2 183 ? 74.404  50.739 22.458 1 81.38   ? 183 2 1
ATOM 889  N NE2 . GLN 2xp 2 183 ? 73.434  52.74  22.904 1 119.898 ? 183 2 1
ATOM 890  N N   . GLU 2xp 2 184 ? 77.521  53.2   26.142 1 71.853  ? 184 2 1
ATOM 891  C CA  . GLU 2xp 2 184 ? 77.376  53.21  27.583 1 88.705  ? 184 2 1
ATOM 892  C C   . GLU 2xp 2 184 ? 75.914  53.483 27.895 1 83.072  ? 184 2 1
ATOM 893  O O   . GLU 2xp 2 184 ? 75.281  54.287 27.218 1 97.812  ? 184 2 1
ATOM 894  C CB  . GLU 2xp 2 184 ? 78.314  54.249 28.196 1 130.765 ? 184 2 1
ATOM 895  C CG  . GLU 2xp 2 184 ? 77.96   54.652 29.628 1 171.018 ? 184 2 1
ATOM 896  C CD  . GLU 2xp 2 184 ? 78.895  55.672 30.27  1 211.229 ? 184 2 1
ATOM 897  O OE1 . GLU 2xp 2 184 ? 79.886  56.088 29.623 1 228.378 ? 184 2 1
ATOM 898  O OE2 . GLU 2xp 2 184 ? 78.629  56.056 31.433 1 228.221 ? 184 2 1
ATOM 899  N N   . PHE 2xp 2 185 ? 75.385  52.795 28.905 1 73.739  ? 185 2 1
ATOM 900  C CA  . PHE 2xp 2 185 ? 74.023  53.037 29.335 1 69.716  ? 185 2 1
ATOM 901  C C   . PHE 2xp 2 185 ? 74.079  53.785 30.653 1 78.865  ? 185 2 1
ATOM 902  O O   . PHE 2xp 2 185 ? 74.763  53.349 31.567 1 83.962  ? 185 2 1
ATOM 903  C CB  . PHE 2xp 2 185 ? 73.243  51.732 29.487 1 66.917  ? 185 2 1
ATOM 904  C CG  . PHE 2xp 2 185 ? 73.352  50.828 28.276 1 62.168  ? 185 2 1
ATOM 905  C CD1 . PHE 2xp 2 185 ? 73.285  51.337 26.992 1 65.372  ? 185 2 1
ATOM 906  C CD2 . PHE 2xp 2 185 ? 73.58   49.48  28.429 1 62.628  ? 185 2 1
ATOM 907  C CE1 . PHE 2xp 2 185 ? 73.393  50.506 25.899 1 65.783  ? 185 2 1
ATOM 908  C CE2 . PHE 2xp 2 185 ? 73.707  48.663 27.327 1 65.729  ? 185 2 1
ATOM 909  C CZ  . PHE 2xp 2 185 ? 73.608  49.175 26.069 1 64.103  ? 185 2 1
ATOM 910  N N   . SER 2xp 2 186 ? 73.365  54.914 30.716 1 116.931 ? 186 2 1
ATOM 911  C CA  . SER 2xp 2 186 ? 73.166  55.685 31.937 1 155.019 ? 186 2 1
ATOM 912  C C   . SER 2xp 2 186 ? 74.512  56.049 32.593 1 187.327 ? 186 2 1
ATOM 913  O O   . SER 2xp 2 186 ? 74.864  55.398 33.609 1 199.603 ? 186 2 1
ATOM 914  C CB  . SER 2xp 2 186 ? 72.231  54.97  32.904 1 159.798 ? 186 2 1
ATOM 915  O OG  . SER 2xp 2 186 ? 72.826  53.82  33.492 1 162.759 ? 186 2 1
ATOM 916  O OXT . SER 2xp 2 186 ? 75.161  56.996 32.08  1 204.037 ? 186 2 1
ATOM 917  N N   . ALA 3xp 3 24  ? 86.457  32.421 28.739 1 157.24  ? 24  3 1
ATOM 918  C CA  . ALA 3xp 3 24  ? 85.834  31.074 28.702 1 172.989 ? 24  3 1
ATOM 919  C C   . ALA 3xp 3 24  ? 86.73   30.108 29.471 1 166.429 ? 24  3 1
ATOM 920  O O   . ALA 3xp 3 24  ? 86.363  29.633 30.546 1 151.597 ? 24  3 1
ATOM 921  C CB  . ALA 3xp 3 24  ? 85.613  30.638 27.265 1 179.084 ? 24  3 1
ATOM 922  N N   . GLN 3xp 3 25  ? 87.918  29.862 28.904 1 172.471 ? 25  3 1
ATOM 923  C CA  . GLN 3xp 3 25  ? 89.045  29.338 29.651 1 183.345 ? 25  3 1
ATOM 924  C C   . GLN 3xp 3 25  ? 89.447  30.433 30.629 1 172.395 ? 25  3 1
ATOM 925  O O   . GLN 3xp 3 25  ? 88.988  31.569 30.517 1 179.884 ? 25  3 1
ATOM 926  C CB  . GLN 3xp 3 25  ? 90.22   28.969 28.741 1 187.219 ? 25  3 1
ATOM 927  C CG  . GLN 3xp 3 25  ? 89.842  28.076 27.563 1 200.275 ? 25  3 1
ATOM 928  C CD  . GLN 3xp 3 25  ? 89.181  28.837 26.434 1 203.379 ? 25  3 1
ATOM 929  O OE1 . GLN 3xp 3 25  ? 89.57   29.967 26.114 1 194.752 ? 25  3 1
ATOM 930  N NE2 . GLN 3xp 3 25  ? 88.154  28.244 25.839 1 212.427 ? 25  3 1
ATOM 931  N N   . SER 3xp 3 26  ? 90.297  30.098 31.592 1 159.355 ? 26  3 1
ATOM 932  C CA  . SER 3xp 3 26  ? 90.901  31.154 32.371 1 156.002 ? 26  3 1
ATOM 933  C C   . SER 3xp 3 26  ? 91.495  32.145 31.374 1 127.251 ? 26  3 1
ATOM 934  O O   . SER 3xp 3 26  ? 91.861  31.768 30.259 1 128.805 ? 26  3 1
ATOM 935  C CB  . SER 3xp 3 26  ? 91.93   30.606 33.344 1 201.383 ? 26  3 1
ATOM 936  O OG  . SER 3xp 3 26  ? 92.339  31.585 34.291 1 223.472 ? 26  3 1
ATOM 937  N N   . PRO 3xp 3 27  ? 91.552  33.449 31.704 1 104.342 ? 27  3 1
ATOM 938  C CA  . PRO 3xp 3 27  ? 92.39   34.368 30.946 1 105.446 ? 27  3 1
ATOM 939  C C   . PRO 3xp 3 27  ? 93.844  33.891 30.878 1 119.07  ? 27  3 1
ATOM 940  O O   . PRO 3xp 3 27  ? 94.389  33.438 31.886 1 138.175 ? 27  3 1
ATOM 941  C CB  . PRO 3xp 3 27  ? 92.238  35.673 31.725 1 95.583  ? 27  3 1
ATOM 942  C CG  . PRO 3xp 3 27  ? 90.953  35.533 32.51  1 87.109  ? 27  3 1
ATOM 943  C CD  . PRO 3xp 3 27  ? 90.832  34.084 32.818 1 91.006  ? 27  3 1
ATOM 944  N N   . ALA 3xp 3 28  ? 94.474  33.982 29.7   1 96.15   ? 28  3 1
ATOM 945  C CA  . ALA 3xp 3 28  ? 95.875  33.616 29.581 1 88.06   ? 28  3 1
ATOM 946  C C   . ALA 3xp 3 28  ? 96.712  34.583 30.412 1 90.737  ? 28  3 1
ATOM 947  O O   . ALA 3xp 3 28  ? 96.571  35.8   30.248 1 77.062  ? 28  3 1
ATOM 948  C CB  . ALA 3xp 3 28  ? 96.28   33.639 28.137 1 88.233  ? 28  3 1
ATOM 949  N N   . THR 3xp 3 29  ? 97.538  34.029 31.32  1 90.863  ? 29  3 1
ATOM 950  C CA  . THR 3xp 3 29  ? 98.272  34.833 32.289 1 95.452  ? 29  3 1
ATOM 951  C C   . THR 3xp 3 29  ? 99.753  34.82  31.907 1 98.745  ? 29  3 1
ATOM 952  O O   . THR 3xp 3 29  ? 100.209 33.932 31.18  1 87.489  ? 29  3 1
ATOM 953  C CB  . THR 3xp 3 29  ? 97.958  34.369 33.72  1 84.641  ? 29  3 1
ATOM 954  O OG1 . THR 3xp 3 29  ? 96.727  34.999 34.086 1 63.082  ? 29  3 1
ATOM 955  C CG2 . THR 3xp 3 29  ? 98.955  34.839 34.766 1 83.748  ? 29  3 1
ATOM 956  N N   . ILE 3xp 3 30  ? 100.46  35.865 32.37  1 102.275 ? 30  3 1
ATOM 957  C CA  . ILE 3xp 3 30  ? 101.859 36.085 32.056 1 100.326 ? 30  3 1
ATOM 958  C C   . ILE 3xp 3 30  ? 102.584 36.747 33.253 1 99.104  ? 30  3 1
ATOM 959  O O   . ILE 3xp 3 30  ? 101.972 37.288 34.183 1 74.555  ? 30  3 1
ATOM 960  C CB  . ILE 3xp 3 30  ? 101.919 36.888 30.739 1 79.949  ? 30  3 1
ATOM 961  C CG1 . ILE 3xp 3 30  ? 101.163 38.193 30.845 1 70.459  ? 30  3 1
ATOM 962  C CG2 . ILE 3xp 3 30  ? 101.396 36.082 29.555 1 68.706  ? 30  3 1
ATOM 963  C CD1 . ILE 3xp 3 30  ? 101.487 39.121 29.701 1 83.117  ? 30  3 1
ATOM 964  N N   . SER 3xp 3 31  ? 103.924 36.708 33.205 1 104.443 ? 31  3 1
ATOM 965  C CA  . SER 3xp 3 31  ? 104.775 37.236 34.261 1 105.478 ? 31  3 1
ATOM 966  C C   . SER 3xp 3 31  ? 105.021 38.732 34.073 1 94.222  ? 31  3 1
ATOM 967  O O   . SER 3xp 3 31  ? 104.453 39.535 34.808 1 81.899  ? 31  3 1
ATOM 968  C CB  . SER 3xp 3 31  ? 106.087 36.49  34.295 1 133.658 ? 31  3 1
ATOM 969  O OG  . SER 3xp 3 31  ? 106.84  36.72  33.109 1 144.685 ? 31  3 1
ATOM 970  N N   . LEU 3xp 3 32  ? 105.869 39.077 33.083 1 90.065  ? 32  3 1
ATOM 971  C CA  . LEU 3xp 3 32  ? 106.312 40.442 32.833 1 88.561  ? 32  3 1
ATOM 972  C C   . LEU 3xp 3 32  ? 106.889 41.076 34.108 1 96.612  ? 32  3 1
ATOM 973  O O   . LEU 3xp 3 32  ? 106.144 41.551 34.972 1 92.135  ? 32  3 1
ATOM 974  C CB  . LEU 3xp 3 32  ? 105.183 41.293 32.255 1 76.882  ? 32  3 1
ATOM 975  C CG  . LEU 3xp 3 32  ? 104.85  41.073 30.784 1 81.962  ? 32  3 1
ATOM 976  C CD1 . LEU 3xp 3 32  ? 103.766 42.078 30.424 1 97.085  ? 32  3 1
ATOM 977  C CD2 . LEU 3xp 3 32  ? 106.03  41.215 29.863 1 86.531  ? 32  3 1
ATOM 978  N N   . PRO 3xp 3 33  ? 108.239 41.115 34.271 1 84.542  ? 33  3 1
ATOM 979  C CA  . PRO 3xp 3 33  ? 108.884 42.107 35.132 1 70.939  ? 33  3 1
ATOM 980  C C   . PRO 3xp 3 33  ? 108.769 43.534 34.591 1 69.816  ? 33  3 1
ATOM 981  O O   . PRO 3xp 3 33  ? 108.458 43.718 33.416 1 71.045  ? 33  3 1
ATOM 982  C CB  . PRO 3xp 3 33  ? 110.346 41.689 35.14  1 68.296  ? 33  3 1
ATOM 983  C CG  . PRO 3xp 3 33  ? 110.394 40.319 34.489 1 72.238  ? 33  3 1
ATOM 984  C CD  . PRO 3xp 3 33  ? 109.199 40.206 33.619 1 78.112  ? 33  3 1
ATOM 985  N N   . GLN 3xp 3 34  ? 109.074 44.543 35.42  1 64.854  ? 34  3 1
ATOM 986  C CA  . GLN 3xp 3 34  ? 108.887 45.95  35.057 1 62.237  ? 34  3 1
ATOM 987  C C   . GLN 3xp 3 34  ? 109.624 46.303 33.761 1 58.9    ? 34  3 1
ATOM 988  O O   . GLN 3xp 3 34  ? 110.855 46.254 33.673 1 64.156  ? 34  3 1
ATOM 989  C CB  . GLN 3xp 3 34  ? 109.404 46.86  36.164 1 63.803  ? 34  3 1
ATOM 990  C CG  . GLN 3xp 3 34  ? 108.465 46.962 37.355 1 70.868  ? 34  3 1
ATOM 991  C CD  . GLN 3xp 3 34  ? 107.29  47.879 37.107 1 72.435  ? 34  3 1
ATOM 992  O OE1 . GLN 3xp 3 34  ? 106.158 47.592 37.513 1 76.824  ? 34  3 1
ATOM 993  N NE2 . GLN 3xp 3 34  ? 107.561 49.022 36.491 1 70.733  ? 34  3 1
ATOM 994  N N   . GLY 3xp 3 35  ? 108.855 46.66  32.737 1 47.792  ? 35  3 1
ATOM 995  C CA  . GLY 3xp 3 35  ? 109.405 46.768 31.404 1 45.511  ? 35  3 1
ATOM 996  C C   . GLY 3xp 3 35  ? 109.96  45.434 30.9   1 45.911  ? 35  3 1
ATOM 997  O O   . GLY 3xp 3 35  ? 111.149 45.317 30.591 1 57.252  ? 35  3 1
ATOM 998  N N   . GLY 3xp 3 36  ? 109.122 44.409 30.82  1 41.157  ? 36  3 1
ATOM 999  C CA  . GLY 3xp 3 36  ? 109.53  43.219 30.099 1 43.051  ? 36  3 1
ATOM 1000 C C   . GLY 3xp 3 36  ? 108.909 43.144 28.706 1 44.187  ? 36  3 1
ATOM 1001 O O   . GLY 3xp 3 36  ? 108.04  43.933 28.347 1 41.597  ? 36  3 1
ATOM 1002 N N   . GLN 3xp 3 37  ? 109.339 42.125 27.959 1 54.129  ? 37  3 1
ATOM 1003 C CA  . GLN 3xp 3 37  ? 108.738 41.74  26.691 1 60.922  ? 37  3 1
ATOM 1004 C C   . GLN 3xp 3 37  ? 108.073 40.376 26.824 1 66.035  ? 37  3 1
ATOM 1005 O O   . GLN 3xp 3 37  ? 108.633 39.471 27.451 1 78.84   ? 37  3 1
ATOM 1006 C CB  . GLN 3xp 3 37  ? 109.793 41.541 25.595 1 63.384  ? 37  3 1
ATOM 1007 C CG  . GLN 3xp 3 37  ? 110.464 42.834 25.168 1 63.28   ? 37  3 1
ATOM 1008 C CD  . GLN 3xp 3 37  ? 109.463 43.813 24.602 1 56.062  ? 37  3 1
ATOM 1009 O OE1 . GLN 3xp 3 37  ? 109.197 44.884 25.159 1 66.189  ? 37  3 1
ATOM 1010 N NE2 . GLN 3xp 3 37  ? 108.863 43.431 23.498 1 48.684  ? 37  3 1
ATOM 1011 N N   . PHE 3xp 3 38  ? 106.926 40.206 26.164 1 60.61   ? 38  3 1
ATOM 1012 C CA  . PHE 3xp 3 38  ? 106.348 38.884 26.048 1 65.79   ? 38  3 1
ATOM 1013 C C   . PHE 3xp 3 38  ? 105.728 38.674 24.68  1 58.487  ? 38  3 1
ATOM 1014 O O   . PHE 3xp 3 38  ? 104.933 39.501 24.249 1 53.115  ? 38  3 1
ATOM 1015 C CB  . PHE 3xp 3 38  ? 105.277 38.702 27.118 1 82.593  ? 38  3 1
ATOM 1016 C CG  . PHE 3xp 3 38  ? 104.689 37.3   27.108 1 89.3    ? 38  3 1
ATOM 1017 C CD1 . PHE 3xp 3 38  ? 105.373 36.223 27.652 1 83.641  ? 38  3 1
ATOM 1018 C CD2 . PHE 3xp 3 38  ? 103.461 37.069 26.52  1 108.399 ? 38  3 1
ATOM 1019 C CE1 . PHE 3xp 3 38  ? 104.835 34.957 27.619 1 90.825  ? 38  3 1
ATOM 1020 C CE2 . PHE 3xp 3 38  ? 102.926 35.797 26.49  1 119.675 ? 38  3 1
ATOM 1021 C CZ  . PHE 3xp 3 38  ? 103.614 34.745 27.039 1 110.952 ? 38  3 1
ATOM 1022 N N   . ARG 3xp 3 39  ? 106.035 37.516 24.077 1 66.363  ? 39  3 1
ATOM 1023 C CA  . ARG 3xp 3 39  ? 105.615 37.186 22.724 1 74.336  ? 39  3 1
ATOM 1024 C C   . ARG 3xp 3 39  ? 104.252 36.493 22.744 1 70.928  ? 39  3 1
ATOM 1025 O O   . ARG 3xp 3 39  ? 104.153 35.417 23.33  1 81.899  ? 39  3 1
ATOM 1026 C CB  . ARG 3xp 3 39  ? 106.646 36.221 22.129 1 84.15   ? 39  3 1
ATOM 1027 C CG  . ARG 3xp 3 39  ? 106.571 36.132 20.614 1 100.139 ? 39  3 1
ATOM 1028 C CD  . ARG 3xp 3 39  ? 106.886 37.47  19.955 1 108.369 ? 39  3 1
ATOM 1029 N NE  . ARG 3xp 3 39  ? 107.919 38.196 20.699 1 113.767 ? 39  3 1
ATOM 1030 C CZ  . ARG 3xp 3 39  ? 109.176 37.806 20.881 1 134.975 ? 39  3 1
ATOM 1031 N NH1 . ARG 3xp 3 39  ? 109.63  36.699 20.313 1 138.924 ? 39  3 1
ATOM 1032 N NH2 . ARG 3xp 3 39  ? 109.983 38.539 21.633 1 151.081 ? 39  3 1
ATOM 1033 N N   . LEU 3xp 3 40  ? 103.223 37.089 22.103 1 60.876  ? 40  3 1
ATOM 1034 C CA  . LEU 3xp 3 40  ? 101.865 36.536 22.098 1 57.121  ? 40  3 1
ATOM 1035 C C   . LEU 3xp 3 40  ? 101.245 36.618 20.703 1 64.023  ? 40  3 1
ATOM 1036 O O   . LEU 3xp 3 40  ? 101.99  36.749 19.731 1 73.102  ? 40  3 1
ATOM 1037 C CB  . LEU 3xp 3 40  ? 101.012 37.224 23.151 1 46.605  ? 40  3 1
ATOM 1038 C CG  . LEU 3xp 3 40  ? 100.962 38.736 23.062 1 50.473  ? 40  3 1
ATOM 1039 C CD1 . LEU 3xp 3 40  ? 99.861  39.154 22.145 1 51.838  ? 40  3 1
ATOM 1040 C CD2 . LEU 3xp 3 40  ? 100.775 39.295 24.463 1 61.141  ? 40  3 1
ATOM 1041 N N   . SER 3xp 3 41  ? 99.904  36.453 20.582 1 60.434  ? 41  3 1
ATOM 1042 C CA  . SER 3xp 3 41  ? 99.214  36.627 19.294 1 54.91   ? 41  3 1
ATOM 1043 C C   . SER 3xp 3 41  ? 97.803  37.208 19.445 1 44.14   ? 41  3 1
ATOM 1044 O O   . SER 3xp 3 41  ? 97.056  36.787 20.31  1 43.248  ? 41  3 1
ATOM 1045 C CB  . SER 3xp 3 41  ? 99.135  35.362 18.489 1 48.025  ? 41  3 1
ATOM 1046 O OG  . SER 3xp 3 41  ? 97.947  34.66  18.821 1 47.542  ? 41  3 1
ATOM 1047 N N   . ILE 3xp 3 42  ? 97.458  38.163 18.571 1 41.62   ? 42  3 1
ATOM 1048 C CA  . ILE 3xp 3 42  ? 96.17   38.836 18.556 1 43.012  ? 42  3 1
ATOM 1049 C C   . ILE 3xp 3 42  ? 95.532  38.641 17.187 1 52.878  ? 42  3 1
ATOM 1050 O O   . ILE 3xp 3 42  ? 96.133  38.061 16.286 1 55.813  ? 42  3 1
ATOM 1051 C CB  . ILE 3xp 3 42  ? 96.3    40.337 18.808 1 40.83   ? 42  3 1
ATOM 1052 C CG1 . ILE 3xp 3 42  ? 96.919  41.02  17.59  1 44.624  ? 42  3 1
ATOM 1053 C CG2 . ILE 3xp 3 42  ? 97.077  40.59  20.091 1 40.772  ? 42  3 1
ATOM 1054 C CD1 . ILE 3xp 3 42  ? 96.875  42.53  17.676 1 51.489  ? 42  3 1
ATOM 1055 N N   . SER 3xp 3 43  ? 94.319  39.187 17.035 1 53.485  ? 43  3 1
ATOM 1056 C CA  . SER 3xp 3 43  ? 93.489  38.931 15.869 1 49.355  ? 43  3 1
ATOM 1057 C C   . SER 3xp 3 43  ? 93.047  40.245 15.255 1 49.725  ? 43  3 1
ATOM 1058 O O   . SER 3xp 3 43  ? 92.673  41.177 15.964 1 41.631  ? 43  3 1
ATOM 1059 C CB  . SER 3xp 3 43  ? 92.277  38.184 16.238 1 50.285  ? 43  3 1
ATOM 1060 O OG  . SER 3xp 3 43  ? 91.456  39.043 17.015 1 47.461  ? 43  3 1
ATOM 1061 N N   . ASN 3xp 3 44  ? 93.018  40.237 13.92  1 63.693  ? 44  3 1
ATOM 1062 C CA  . ASN 3xp 3 44  ? 92.909  41.44  13.102 1 73.115  ? 44  3 1
ATOM 1063 C C   . ASN 3xp 3 44  ? 91.434  41.788 12.864 1 85.563  ? 44  3 1
ATOM 1064 O O   . ASN 3xp 3 44  ? 91.117  42.864 12.358 1 92.107  ? 44  3 1
ATOM 1065 C CB  . ASN 3xp 3 44  ? 93.698  41.278 11.802 1 63.741  ? 44  3 1
ATOM 1066 C CG  . ASN 3xp 3 44  ? 93.582  39.88  11.237 1 54.789  ? 44  3 1
ATOM 1067 O OD1 . ASN 3xp 3 44  ? 92.541  39.229 11.379 1 49.267  ? 44  3 1
ATOM 1068 N ND2 . ASN 3xp 3 44  ? 94.643  39.393 10.611 1 52.731  ? 44  3 1
ATOM 1069 N N   . THR 3xp 3 45  ? 90.529  40.869 13.224 1 87.323  ? 45  3 1
ATOM 1070 C CA  . THR 3xp 3 45  ? 89.109  41.178 13.348 1 79.403  ? 45  3 1
ATOM 1071 C C   . THR 3xp 3 45  ? 88.793  41.561 14.799 1 88.975  ? 45  3 1
ATOM 1072 O O   . THR 3xp 3 45  ? 89.572  42.286 15.431 1 108.714 ? 45  3 1
ATOM 1073 C CB  . THR 3xp 3 45  ? 88.362  39.941 12.854 1 75.303  ? 45  3 1
ATOM 1074 O OG1 . THR 3xp 3 45  ? 88.75   38.78  13.587 1 60.539  ? 45  3 1
ATOM 1075 C CG2 . THR 3xp 3 45  ? 88.717  39.652 11.408 1 85.063  ? 45  3 1
ATOM 1076 N N   . ASP 3xp 3 46  ? 87.614  41.149 15.287 1 72.953  ? 46  3 1
ATOM 1077 C CA  . ASP 3xp 3 46  ? 87.43   40.7   16.661 1 72.83   ? 46  3 1
ATOM 1078 C C   . ASP 3xp 3 46  ? 88.323  41.451 17.636 1 52.902  ? 46  3 1
ATOM 1079 O O   . ASP 3xp 3 46  ? 89.462  41.055 17.856 1 61.166  ? 46  3 1
ATOM 1080 C CB  . ASP 3xp 3 46  ? 87.81   39.23  16.824 1 103.126 ? 46  3 1
ATOM 1081 C CG  . ASP 3xp 3 46  ? 87.131  38.228 15.897 1 136.612 ? 46  3 1
ATOM 1082 O OD1 . ASP 3xp 3 46  ? 86.156  38.623 15.215 1 174.777 ? 46  3 1
ATOM 1083 O OD2 . ASP 3xp 3 46  ? 87.597  37.062 15.85  1 139.992 ? 46  3 1
ATOM 1084 N N   . PRO 3xp 3 47  ? 87.857  42.51  18.305 1 42.557  ? 47  3 1
ATOM 1085 C CA  . PRO 3xp 3 47  ? 88.731  43.328 19.135 1 53.666  ? 47  3 1
ATOM 1086 C C   . PRO 3xp 3 47  ? 89.282  42.597 20.362 1 63.283  ? 47  3 1
ATOM 1087 O O   . PRO 3xp 3 47  ? 88.533  41.867 21.017 1 85.728  ? 47  3 1
ATOM 1088 C CB  . PRO 3xp 3 47  ? 87.831  44.489 19.544 1 45.886  ? 47  3 1
ATOM 1089 C CG  . PRO 3xp 3 47  ? 86.509  43.797 19.629 1 39.779  ? 47  3 1
ATOM 1090 C CD  . PRO 3xp 3 47  ? 86.461  42.896 18.432 1 38.196  ? 47  3 1
ATOM 1091 N N   . ASN 3xp 3 48  ? 90.57   42.818 20.684 1 48.154  ? 48  3 1
ATOM 1092 C CA  . ASN 3xp 3 48  ? 91.223  42.102 21.765 1 40.78   ? 48  3 1
ATOM 1093 C C   . ASN 3xp 3 48  ? 91.134  42.922 23.047 1 39.714  ? 48  3 1
ATOM 1094 O O   . ASN 3xp 3 48  ? 90.698  44.086 23.012 1 38.94   ? 48  3 1
ATOM 1095 C CB  . ASN 3xp 3 48  ? 92.675  41.863 21.411 1 43.286  ? 48  3 1
ATOM 1096 C CG  . ASN 3xp 3 48  ? 92.842  41.476 19.964 1 44.707  ? 48  3 1
ATOM 1097 O OD1 . ASN 3xp 3 48  ? 93.722  41.984 19.262 1 41.391  ? 48  3 1
ATOM 1098 N ND2 . ASN 3xp 3 48  ? 92.027  40.54  19.514 1 48.705  ? 48  3 1
ATOM 1099 N N   . MET 3xp 3 49  ? 91.55   42.307 24.166 1 37.477  ? 49  3 1
ATOM 1100 C CA  . MET 3xp 3 49  ? 91.693  43.046 25.405 1 41.505  ? 49  3 1
ATOM 1101 C C   . MET 3xp 3 49  ? 92.966  42.632 26.132 1 51.152  ? 49  3 1
ATOM 1102 O O   . MET 3xp 3 49  ? 93.392  41.483 26.017 1 54.334  ? 49  3 1
ATOM 1103 C CB  . MET 3xp 3 49  ? 90.519  42.826 26.345 1 41.412  ? 49  3 1
ATOM 1104 C CG  . MET 3xp 3 49  ? 90.397  43.919 27.367 1 47.373  ? 49  3 1
ATOM 1105 S SD  . MET 3xp 3 49  ? 89.569  43.264 28.826 1 78.701  ? 49  3 1
ATOM 1106 C CE  . MET 3xp 3 49  ? 89.203  44.779 29.732 1 91.372  ? 49  3 1
ATOM 1107 N N   . ILE 3xp 3 50  ? 93.569  43.604 26.844 1 56.778  ? 50  3 1
ATOM 1108 C CA  . ILE 3xp 3 50  ? 94.565  43.364 27.876 1 55.165  ? 50  3 1
ATOM 1109 C C   . ILE 3xp 3 50  ? 94.151  44.165 29.098 1 49.07   ? 50  3 1
ATOM 1110 O O   . ILE 3xp 3 50  ? 93.715  45.314 28.978 1 44.041  ? 50  3 1
ATOM 1111 C CB  . ILE 3xp 3 50  ? 95.949  43.804 27.403 1 77.933  ? 50  3 1
ATOM 1112 C CG1 . ILE 3xp 3 50  ? 96.319  43.177 26.059 1 102.651 ? 50  3 1
ATOM 1113 C CG2 . ILE 3xp 3 50  ? 96.99   43.509 28.474 1 86.037  ? 50  3 1
ATOM 1114 C CD1 . ILE 3xp 3 50  ? 96.437  41.667 26.092 1 110.469 ? 50  3 1
ATOM 1115 N N   . PHE 3xp 3 51  ? 94.24   43.531 30.264 1 51.741  ? 51  3 1
ATOM 1116 C CA  . PHE 3xp 3 51  ? 93.884  44.232 31.484 1 64.749  ? 51  3 1
ATOM 1117 C C   . PHE 3xp 3 51  ? 94.814  43.783 32.607 1 74.378  ? 51  3 1
ATOM 1118 O O   . PHE 3xp 3 51  ? 95.324  42.659 32.6   1 77.811  ? 51  3 1
ATOM 1119 C CB  . PHE 3xp 3 51  ? 92.411  44.043 31.861 1 72.49   ? 51  3 1
ATOM 1120 C CG  . PHE 3xp 3 51  ? 92.072  42.667 32.418 1 72.003  ? 51  3 1
ATOM 1121 C CD1 . PHE 3xp 3 51  ? 92.135  41.539 31.604 1 72.501  ? 51  3 1
ATOM 1122 C CD2 . PHE 3xp 3 51  ? 91.692  42.507 33.747 1 64.612  ? 51  3 1
ATOM 1123 C CE1 . PHE 3xp 3 51  ? 91.832  40.287 32.111 1 72.205  ? 51  3 1
ATOM 1124 C CE2 . PHE 3xp 3 51  ? 91.414  41.247 34.25  1 66.435  ? 51  3 1
ATOM 1125 C CZ  . PHE 3xp 3 51  ? 91.474  40.141 33.432 1 67.064  ? 51  3 1
ATOM 1126 N N   . ILE 3xp 3 52  ? 95.012  44.702 33.561 1 72.89   ? 52  3 1
ATOM 1127 C CA  . ILE 3xp 3 52  ? 95.916  44.522 34.68  1 69.148  ? 52  3 1
ATOM 1128 C C   . ILE 3xp 3 52  ? 95.088  44.479 35.963 1 80.639  ? 52  3 1
ATOM 1129 O O   . ILE 3xp 3 52  ? 94.341  45.423 36.239 1 83.394  ? 52  3 1
ATOM 1130 C CB  . ILE 3xp 3 52  ? 96.935  45.664 34.753 1 68.967  ? 52  3 1
ATOM 1131 C CG1 . ILE 3xp 3 52  ? 97.847  45.463 35.926 1 84.964  ? 52  3 1
ATOM 1132 C CG2 . ILE 3xp 3 52  ? 96.263  47.036 34.827 1 66.005  ? 52  3 1
ATOM 1133 C CD1 . ILE 3xp 3 52  ? 98.802  44.303 35.751 1 99.452  ? 52  3 1
ATOM 1134 N N   . PRO 3xp 3 53  ? 95.152  43.385 36.764 1 68.539  ? 53  3 1
ATOM 1135 C CA  . PRO 3xp 3 53  ? 94.522  43.371 38.076 1 61.558  ? 53  3 1
ATOM 1136 C C   . PRO 3xp 3 53  ? 95.3    44.192 39.095 1 60.765  ? 53  3 1
ATOM 1137 O O   . PRO 3xp 3 53  ? 96.526  44.115 39.122 1 61.582  ? 53  3 1
ATOM 1138 C CB  . PRO 3xp 3 53  ? 94.492  41.895 38.425 1 63.099  ? 53  3 1
ATOM 1139 C CG  . PRO 3xp 3 53  ? 95.67   41.323 37.676 1 59.093  ? 53  3 1
ATOM 1140 C CD  . PRO 3xp 3 53  ? 95.744  42.086 36.408 1 61.734  ? 53  3 1
ATOM 1141 N N   . GLY 3xp 3 54  ? 94.577  45.003 39.882 1 56.969  ? 54  3 1
ATOM 1142 C CA  . GLY 3xp 3 54  ? 95.191  45.844 40.895 1 53.122  ? 54  3 1
ATOM 1143 C C   . GLY 3xp 3 54  ? 95.595  47.225 40.387 1 54.08   ? 54  3 1
ATOM 1144 O O   . GLY 3xp 3 54  ? 96.123  48.003 41.167 1 55.607  ? 54  3 1
ATOM 1145 N N   . ASP 3xp 3 55  ? 95.339  47.535 39.107 1 65.43   ? 55  3 1
ATOM 1146 C CA  . ASP 3xp 3 55  ? 95.644  48.838 38.522 1 73.506  ? 55  3 1
ATOM 1147 C C   . ASP 3xp 3 55  ? 94.666  49.183 37.405 1 78.59   ? 55  3 1
ATOM 1148 O O   . ASP 3xp 3 55  ? 93.796  48.375 37.08  1 91.887  ? 55  3 1
ATOM 1149 C CB  . ASP 3xp 3 55  ? 97.011  48.864 37.87  1 79.564  ? 55  3 1
ATOM 1150 C CG  . ASP 3xp 3 55  ? 98.142  49.337 38.765 1 101.156 ? 55  3 1
ATOM 1151 O OD1 . ASP 3xp 3 55  ? 98.04   50.482 39.264 1 109.374 ? 55  3 1
ATOM 1152 O OD2 . ASP 3xp 3 55  ? 99.125  48.578 38.911 1 123.193 ? 55  3 1
ATOM 1153 N N   . LYS 3xp 3 56  ? 94.835  50.376 36.81  1 67.643  ? 56  3 1
ATOM 1154 C CA  . LYS 3xp 3 56  ? 94.041  50.76  35.655 1 60.432  ? 56  3 1
ATOM 1155 C C   . LYS 3xp 3 56  ? 94.894  51.434 34.581 1 51.374  ? 56  3 1
ATOM 1156 O O   . LYS 3xp 3 56  ? 95.535  52.454 34.814 1 45.03   ? 56  3 1
ATOM 1157 C CB  . LYS 3xp 3 56  ? 92.876  51.64  36.086 1 66.449  ? 56  3 1
ATOM 1158 C CG  . LYS 3xp 3 56  ? 93.249  53.058 36.405 1 89.418  ? 56  3 1
ATOM 1159 C CD  . LYS 3xp 3 56  ? 92.034  53.98  36.357 1 136.185 ? 56  3 1
ATOM 1160 C CE  . LYS 3xp 3 56  ? 91.334  54.008 35.007 1 167.987 ? 56  3 1
ATOM 1161 N NZ  . LYS 3xp 3 56  ? 90.321  55.064 34.86  1 170.609 ? 56  3 1
ATOM 1162 N N   . VAL 3xp 3 57  ? 94.849  50.853 33.379 1 46.376  ? 57  3 1
ATOM 1163 C CA  . VAL 3xp 3 57  ? 95.645  51.314 32.266 1 43.202  ? 57  3 1
ATOM 1164 C C   . VAL 3xp 3 57  ? 95.197  52.697 31.842 1 52.441  ? 57  3 1
ATOM 1165 O O   . VAL 3xp 3 57  ? 94.004  52.936 31.712 1 61.995  ? 57  3 1
ATOM 1166 C CB  . VAL 3xp 3 57  ? 95.477  50.369 31.086 1 39.847  ? 57  3 1
ATOM 1167 C CG1 . VAL 3xp 3 57  ? 96.017  51.03  29.83  1 39.523  ? 57  3 1
ATOM 1168 C CG2 . VAL 3xp 3 57  ? 96.149  49.039 31.383 1 45.688  ? 57  3 1
ATOM 1169 N N   . THR 3xp 3 58  ? 96.161  53.582 31.585 1 60.481  ? 58  3 1
ATOM 1170 C CA  . THR 3xp 3 58  ? 95.853  54.973 31.306 1 64.813  ? 58  3 1
ATOM 1171 C C   . THR 3xp 3 58  ? 96.409  55.398 29.958 1 59.682  ? 58  3 1
ATOM 1172 O O   . THR 3xp 3 58  ? 95.966  56.405 29.401 1 62.582  ? 58  3 1
ATOM 1173 C CB  . THR 3xp 3 58  ? 96.411  55.846 32.425 1 74.937  ? 58  3 1
ATOM 1174 O OG1 . THR 3xp 3 58  ? 97.827  55.701 32.314 1 66.537  ? 58  3 1
ATOM 1175 C CG2 . THR 3xp 3 58  ? 95.817  55.457 33.771 1 80.599  ? 58  3 1
ATOM 1176 N N   . ALA 3xp 3 59  ? 97.35   54.622 29.43  1 56.281  ? 59  3 1
ATOM 1177 C CA  . ALA 3xp 3 59  ? 97.962  54.981 28.168 1 62.346  ? 59  3 1
ATOM 1178 C C   . ALA 3xp 3 59  ? 98.128  53.739 27.31  1 59.442  ? 59  3 1
ATOM 1179 O O   . ALA 3xp 3 59  ? 97.973  52.625 27.8   1 67.552  ? 59  3 1
ATOM 1180 C CB  . ALA 3xp 3 59  ? 99.28   55.663 28.436 1 69.229  ? 59  3 1
ATOM 1181 N N   . ILE 3xp 3 60  ? 98.412  53.941 26.027 1 54.413  ? 60  3 1
ATOM 1182 C CA  . ILE 3xp 3 60  ? 98.961  52.874 25.211 1 56.572  ? 60  3 1
ATOM 1183 C C   . ILE 3xp 3 60  ? 99.404  53.463 23.889 1 67.238  ? 60  3 1
ATOM 1184 O O   . ILE 3xp 3 60  ? 98.664  54.248 23.306 1 84.121  ? 60  3 1
ATOM 1185 C CB  . ILE 3xp 3 60  ? 97.943  51.767 24.961 1 55.112  ? 60  3 1
ATOM 1186 C CG1 . ILE 3xp 3 60  ? 98.465  50.771 23.961 1 62.556  ? 60  3 1
ATOM 1187 C CG2 . ILE 3xp 3 60  ? 96.63   52.366 24.498 1 57.655  ? 60  3 1
ATOM 1188 C CD1 . ILE 3xp 3 60  ? 97.538  49.579 23.772 1 76.496  ? 60  3 1
ATOM 1189 N N   . THR 3xp 3 61  ? 100.604 53.099 23.432 1 71.469  ? 61  3 1
ATOM 1190 C CA  . THR 3xp 3 61  ? 101.143 53.663 22.204 1 81.481  ? 61  3 1
ATOM 1191 C C   . THR 3xp 3 61  ? 101.867 52.575 21.446 1 67.483  ? 61  3 1
ATOM 1192 O O   . THR 3xp 3 61  ? 102.955 52.192 21.839 1 69.144  ? 61  3 1
ATOM 1193 C CB  . THR 3xp 3 61  ? 102.118 54.795 22.507 1 102.409 ? 61  3 1
ATOM 1194 O OG1 . THR 3xp 3 61  ? 103.104 54.21  23.356 1 97.476  ? 61  3 1
ATOM 1195 C CG2 . THR 3xp 3 61  ? 101.446 55.978 23.182 1 119.424 ? 61  3 1
ATOM 1196 N N   . ALA 3xp 3 62  ? 101.287 52.114 20.351 1 64.017  ? 62  3 1
ATOM 1197 C CA  . ALA 3xp 3 62  ? 101.781 50.884 19.774 1 73.43   ? 62  3 1
ATOM 1198 C C   . ALA 3xp 3 62  ? 102.044 51.076 18.301 1 67.243  ? 62  3 1
ATOM 1199 O O   . ALA 3xp 3 62  ? 101.434 50.432 17.46  1 77.494  ? 62  3 1
ATOM 1200 C CB  . ALA 3xp 3 62  ? 100.791 49.775 19.999 1 94.209  ? 62  3 1
ATOM 1201 N N   . PRO 3xp 3 63  ? 103.027 51.898 17.944 1 82.943  ? 63  3 1
ATOM 1202 C CA  . PRO 3xp 3 63  ? 103.3   52.117 16.539 1 82.194  ? 63  3 1
ATOM 1203 C C   . PRO 3xp 3 63  ? 103.94  50.874 15.962 1 57.88   ? 63  3 1
ATOM 1204 O O   . PRO 3xp 3 63  ? 103.946 49.834 16.603 1 43.201  ? 63  3 1
ATOM 1205 C CB  . PRO 3xp 3 63  ? 104.161 53.37  16.52  1 112.737 ? 63  3 1
ATOM 1206 C CG  . PRO 3xp 3 63  ? 104.762 53.431 17.933 1 134.171 ? 63  3 1
ATOM 1207 C CD  . PRO 3xp 3 63  ? 103.988 52.531 18.853 1 109.972 ? 63  3 1
ATOM 1208 N N   . GLY 3xp 3 64  ? 104.434 50.989 14.738 1 71.898  ? 64  3 1
ATOM 1209 C CA  . GLY 3xp 3 64  ? 105.028 49.849 14.063 1 94.657  ? 64  3 1
ATOM 1210 C C   . GLY 3xp 3 64  ? 104.049 49.157 13.109 1 113.32  ? 64  3 1
ATOM 1211 O O   . GLY 3xp 3 64  ? 104.459 48.737 12.028 1 109.113 ? 64  3 1
ATOM 1212 N N   . GLY 3xp 3 65  ? 102.77  49.021 13.511 1 125.768 ? 65  3 1
ATOM 1213 C CA  . GLY 3xp 3 65  ? 101.745 48.369 12.697 1 113.692 ? 65  3 1
ATOM 1214 C C   . GLY 3xp 3 65  ? 100.43  49.142 12.629 1 110.035 ? 65  3 1
ATOM 1215 O O   . GLY 3xp 3 65  ? 99.472  48.658 12.032 1 101.019 ? 65  3 1
ATOM 1216 N N   . MET 3xp 3 66  ? 100.395 50.319 13.273 1 123.308 ? 66  3 1
ATOM 1217 C CA  . MET 3xp 3 66  ? 99.285  51.258 13.204 1 111.701 ? 66  3 1
ATOM 1218 C C   . MET 3xp 3 66  ? 97.978  50.519 13.465 1 111.793 ? 66  3 1
ATOM 1219 O O   . MET 3xp 3 66  ? 97.241  50.185 12.538 1 114.911 ? 66  3 1
ATOM 1220 C CB  . MET 3xp 3 66  ? 99.294  51.984 11.859 1 104.014 ? 66  3 1
ATOM 1221 C CG  . MET 3xp 3 66  ? 100.504 52.87  11.69  1 103.069 ? 66  3 1
ATOM 1222 S SD  . MET 3xp 3 66  ? 100.562 54.084 13.026 1 108.85  ? 66  3 1
ATOM 1223 C CE  . MET 3xp 3 66  ? 102.016 53.657 13.988 1 87.03   ? 66  3 1
ATOM 1224 N N   . LEU 3xp 3 67  ? 97.74   50.238 14.751 1 103.875 ? 67  3 1
ATOM 1225 C CA  . LEU 3xp 3 67  ? 96.479  49.672 15.192 1 94.423  ? 67  3 1
ATOM 1226 C C   . LEU 3xp 3 67  ? 95.345  50.679 14.961 1 102.661 ? 67  3 1
ATOM 1227 O O   . LEU 3xp 3 67  ? 95.556  51.892 15.034 1 101.312 ? 67  3 1
ATOM 1228 C CB  . LEU 3xp 3 67  ? 96.575  49.274 16.657 1 65.228  ? 67  3 1
ATOM 1229 C CG  . LEU 3xp 3 67  ? 96.752  50.439 17.627 1 61.787  ? 67  3 1
ATOM 1230 C CD1 . LEU 3xp 3 67  ? 95.544  51.348 17.881 1 55.384  ? 67  3 1
ATOM 1231 C CD2 . LEU 3xp 3 67  ? 97.205  49.752 18.904 1 71.18   ? 67  3 1
ATOM 1232 N N   . ALA 3xp 3 68  ? 94.138  50.134 14.715 1 87.476  ? 68  3 1
ATOM 1233 C CA  . ALA 3xp 3 68  ? 92.977  50.877 14.249 1 70.126  ? 68  3 1
ATOM 1234 C C   . ALA 3xp 3 68  ? 92.491  51.9   15.265 1 65.32   ? 68  3 1
ATOM 1235 O O   . ALA 3xp 3 68  ? 92.277  53.054 14.914 1 72.883  ? 68  3 1
ATOM 1236 C CB  . ALA 3xp 3 68  ? 91.867  49.927 13.932 1 69.883  ? 68  3 1
ATOM 1237 N N   . ASP 3xp 3 69  ? 92.256  51.466 16.502 1 77.704  ? 69  3 1
ATOM 1238 C CA  . ASP 3xp 3 69  ? 91.776  52.375 17.532 1 89.315  ? 69  3 1
ATOM 1239 C C   . ASP 3xp 3 69  ? 91.917  51.789 18.931 1 87.683  ? 69  3 1
ATOM 1240 O O   . ASP 3xp 3 69  ? 91.911  50.574 19.12  1 93.644  ? 69  3 1
ATOM 1241 C CB  . ASP 3xp 3 69  ? 90.297  52.674 17.381 1 86.927  ? 69  3 1
ATOM 1242 C CG  . ASP 3xp 3 69  ? 89.407  51.447 17.419 1 79.981  ? 69  3 1
ATOM 1243 O OD1 . ASP 3xp 3 69  ? 89.952  50.321 17.369 1 69.918  ? 69  3 1
ATOM 1244 O OD2 . ASP 3xp 3 69  ? 88.176  51.64  17.479 1 89.756  ? 69  3 1
ATOM 1245 N N   . LYS 3xp 3 70  ? 91.963  52.691 19.906 1 77.433  ? 70  3 1
ATOM 1246 C CA  . LYS 3xp 3 70  ? 92.065  52.309 21.295 1 74.988  ? 70  3 1
ATOM 1247 C C   . LYS 3xp 3 70  ? 90.833  52.836 22.018 1 73.102  ? 70  3 1
ATOM 1248 O O   . LYS 3xp 3 70  ? 90.202  53.78  21.558 1 84.112  ? 70  3 1
ATOM 1249 C CB  . LYS 3xp 3 70  ? 93.39   52.849 21.826 1 76.046  ? 70  3 1
ATOM 1250 C CG  . LYS 3xp 3 70  ? 93.444  54.352 21.911 1 98.345  ? 70  3 1
ATOM 1251 C CD  . LYS 3xp 3 70  ? 94.781  54.87  22.421 1 140.583 ? 70  3 1
ATOM 1252 C CE  . LYS 3xp 3 70  ? 95.93   54.625 21.478 1 166.643 ? 70  3 1
ATOM 1253 N NZ  . LYS 3xp 3 70  ? 95.836  55.404 20.239 1 177.749 ? 70  3 1
ATOM 1254 N N   . ARG 3xp 3 71  ? 90.476  52.195 23.129 1 72.963  ? 71  3 1
ATOM 1255 C CA  . ARG 3xp 3 71  ? 89.31   52.588 23.896 1 74.842  ? 71  3 1
ATOM 1256 C C   . ARG 3xp 3 71  ? 89.446  52.089 25.333 1 82.172  ? 71  3 1
ATOM 1257 O O   . ARG 3xp 3 71  ? 89.431  50.877 25.57  1 78.72   ? 71  3 1
ATOM 1258 C CB  . ARG 3xp 3 71  ? 88.078  52.003 23.202 1 80.449  ? 71  3 1
ATOM 1259 C CG  . ARG 3xp 3 71  ? 86.777  52.541 23.776 1 84.719  ? 71  3 1
ATOM 1260 C CD  . ARG 3xp 3 71  ? 85.954  51.494 24.466 1 79.65   ? 71  3 1
ATOM 1261 N NE  . ARG 3xp 3 71  ? 84.839  52.124 25.17  1 85.558  ? 71  3 1
ATOM 1262 C CZ  . ARG 3xp 3 71  ? 84.05   51.494 26.022 1 107.355 ? 71  3 1
ATOM 1263 N NH1 . ARG 3xp 3 71  ? 84.184  50.193 26.222 1 119.057 ? 71  3 1
ATOM 1264 N NH2 . ARG 3xp 3 71  ? 83.115  52.165 26.677 1 120.111 ? 71  3 1
ATOM 1265 N N   . LEU 3xp 3 72  ? 89.59   53.039 26.278 1 82.046  ? 72  3 1
ATOM 1266 C CA  . LEU 3xp 3 72  ? 89.904  52.735 27.671 1 74.205  ? 72  3 1
ATOM 1267 C C   . LEU 3xp 3 72  ? 88.59   52.475 28.4   1 79.06   ? 72  3 1
ATOM 1268 O O   . LEU 3xp 3 72  ? 87.73   53.356 28.433 1 74.387  ? 72  3 1
ATOM 1269 C CB  . LEU 3xp 3 72  ? 90.7    53.849 28.354 1 61.939  ? 72  3 1
ATOM 1270 C CG  . LEU 3xp 3 72  ? 91.936  54.363 27.602 1 60.981  ? 72  3 1
ATOM 1271 C CD1 . LEU 3xp 3 72  ? 92.513  55.652 28.158 1 61.837  ? 72  3 1
ATOM 1272 C CD2 . LEU 3xp 3 72  ? 93.015  53.322 27.595 1 61.269  ? 72  3 1
ATOM 1273 N N   . THR 3xp 3 73  ? 88.449  51.254 28.952 1 83.671  ? 73  3 1
ATOM 1274 C CA  . THR 3xp 3 73  ? 87.211  50.816 29.585 1 81.374  ? 73  3 1
ATOM 1275 C C   . THR 3xp 3 73  ? 87.147  51.441 30.972 1 88.311  ? 73  3 1
ATOM 1276 O O   . THR 3xp 3 73  ? 87.99   52.273 31.317 1 92.461  ? 73  3 1
ATOM 1277 C CB  . THR 3xp 3 73  ? 87.081  49.289 29.632 1 75.419  ? 73  3 1
ATOM 1278 O OG1 . THR 3xp 3 73  ? 87.925  48.682 30.601 1 68.281  ? 73  3 1
ATOM 1279 C CG2 . THR 3xp 3 73  ? 87.429  48.647 28.302 1 85.121  ? 73  3 1
ATOM 1280 N N   . THR 3xp 3 74  ? 86.133  51.051 31.749 1 87.451  ? 74  3 1
ATOM 1281 C CA  . THR 3xp 3 74  ? 85.978  51.593 33.087 1 97.21   ? 74  3 1
ATOM 1282 C C   . THR 3xp 3 74  ? 86.602  50.654 34.116 1 97.417  ? 74  3 1
ATOM 1283 O O   . THR 3xp 3 74  ? 87.14   51.119 35.123 1 95.472  ? 74  3 1
ATOM 1284 C CB  . THR 3xp 3 74  ? 84.502  51.842 33.373 1 127.573 ? 74  3 1
ATOM 1285 O OG1 . THR 3xp 3 74  ? 84.498  52.524 34.625 1 146.427 ? 74  3 1
ATOM 1286 C CG2 . THR 3xp 3 74  ? 83.688  50.559 33.434 1 135.792 ? 74  3 1
ATOM 1287 N N   . ALA 3xp 3 75  ? 86.537  49.339 33.858 1 95.356  ? 75  3 1
ATOM 1288 C CA  . ALA 3xp 3 75  ? 87.214  48.37  34.709 1 91.219  ? 75  3 1
ATOM 1289 C C   . ALA 3xp 3 75  ? 88.651  48.829 34.987 1 79.769  ? 75  3 1
ATOM 1290 O O   . ALA 3xp 3 75  ? 89.039  49.039 36.132 1 78.687  ? 75  3 1
ATOM 1291 C CB  . ALA 3xp 3 75  ? 87.158  47     34.054 1 89.797  ? 75  3 1
ATOM 1292 N N   . GLY 3xp 3 76  ? 89.395  49.073 33.907 1 77.299  ? 76  3 1
ATOM 1293 C CA  . GLY 3xp 3 76  ? 90.793  49.444 33.957 1 74.093  ? 76  3 1
ATOM 1294 C C   . GLY 3xp 3 76  ? 91.585  48.782 32.831 1 85.918  ? 76  3 1
ATOM 1295 O O   . GLY 3xp 3 76  ? 92.811  48.853 32.823 1 101.381 ? 76  3 1
ATOM 1296 N N   . GLY 3xp 3 77  ? 90.893  48.141 31.879 1 91.088  ? 77  3 1
ATOM 1297 C CA  . GLY 3xp 3 77  ? 91.541  47.53  30.727 1 86.898  ? 77  3 1
ATOM 1298 C C   . GLY 3xp 3 77  ? 91.626  48.49  29.542 1 72.933  ? 77  3 1
ATOM 1299 O O   . GLY 3xp 3 77  ? 91.257  49.665 29.634 1 65.683  ? 77  3 1
ATOM 1300 N N   . VAL 3xp 3 78  ? 92.142  47.963 28.435 1 58.428  ? 78  3 1
ATOM 1301 C CA  . VAL 3xp 3 78  ? 92.206  48.731 27.217 1 60.429  ? 78  3 1
ATOM 1302 C C   . VAL 3xp 3 78  ? 91.871  47.826 26.048 1 66.495  ? 78  3 1
ATOM 1303 O O   . VAL 3xp 3 78  ? 92.421  46.728 25.958 1 59.239  ? 78  3 1
ATOM 1304 C CB  . VAL 3xp 3 78  ? 93.605  49.302 27.02  1 74.327  ? 78  3 1
ATOM 1305 C CG1 . VAL 3xp 3 78  ? 94.638  48.185 26.893 1 86.044  ? 78  3 1
ATOM 1306 C CG2 . VAL 3xp 3 78  ? 93.639  50.222 25.807 1 79.199  ? 78  3 1
ATOM 1307 N N   . LEU 3xp 3 79  ? 91.012  48.337 25.151 1 69.56   ? 79  3 1
ATOM 1308 C CA  . LEU 3xp 3 79  ? 90.54   47.601 23.985 1 64.686  ? 79  3 1
ATOM 1309 C C   . LEU 3xp 3 79  ? 91.12   48.206 22.73  1 61.684  ? 79  3 1
ATOM 1310 O O   . LEU 3xp 3 79  ? 91.186  49.424 22.618 1 72.571  ? 79  3 1
ATOM 1311 C CB  . LEU 3xp 3 79  ? 89.033  47.713 23.891 1 61.245  ? 79  3 1
ATOM 1312 C CG  . LEU 3xp 3 79  ? 88.291  47.026 25.02  1 63.128  ? 79  3 1
ATOM 1313 C CD1 . LEU 3xp 3 79  ? 86.834  47.422 24.938 1 73.993  ? 79  3 1
ATOM 1314 C CD2 . LEU 3xp 3 79  ? 88.523  45.55  24.832 1 60.435  ? 79  3 1
ATOM 1315 N N   . PHE 3xp 3 80  ? 91.409  47.36  21.752 1 56.821  ? 80  3 1
ATOM 1316 C CA  . PHE 3xp 3 80  ? 92.018  47.837 20.525 1 52.915  ? 80  3 1
ATOM 1317 C C   . PHE 3xp 3 80  ? 91.764  46.856 19.404 1 52.128  ? 80  3 1
ATOM 1318 O O   . PHE 3xp 3 80  ? 91.236  45.78  19.658 1 61.471  ? 80  3 1
ATOM 1319 C CB  . PHE 3xp 3 80  ? 93.506  47.875 20.815 1 53.521  ? 80  3 1
ATOM 1320 C CG  . PHE 3xp 3 80  ? 93.957  46.539 21.362 1 50.682  ? 80  3 1
ATOM 1321 C CD1 . PHE 3xp 3 80  ? 93.925  46.298 22.724 1 53.439  ? 80  3 1
ATOM 1322 C CD2 . PHE 3xp 3 80  ? 94.391  45.541 20.504 1 52.581  ? 80  3 1
ATOM 1323 C CE1 . PHE 3xp 3 80  ? 94.367  45.089 23.217 1 61.112  ? 80  3 1
ATOM 1324 C CE2 . PHE 3xp 3 80  ? 94.829  44.332 20.997 1 58.552  ? 80  3 1
ATOM 1325 C CZ  . PHE 3xp 3 80  ? 94.819  44.108 22.353 1 63.908  ? 80  3 1
ATOM 1326 N N   . THR 3xp 3 81  ? 92.234  47.166 18.201 1 50.797  ? 81  3 1
ATOM 1327 C CA  . THR 3xp 3 81  ? 92.157  46.159 17.158 1 58.843  ? 81  3 1
ATOM 1328 C C   . THR 3xp 3 81  ? 93.06   46.48  15.974 1 54.67   ? 81  3 1
ATOM 1329 O O   . THR 3xp 3 81  ? 93.014  47.567 15.415 1 55.538  ? 81  3 1
ATOM 1330 C CB  . THR 3xp 3 81  ? 90.705  46.032 16.718 1 69.432  ? 81  3 1
ATOM 1331 O OG1 . THR 3xp 3 81  ? 90.76   45.15  15.597 1 75.953  ? 81  3 1
ATOM 1332 C CG2 . THR 3xp 3 81  ? 90.099  47.384 16.392 1 70.625  ? 81  3 1
ATOM 1333 N N   . SER 3xp 3 82  ? 93.839  45.488 15.554 1 60.014  ? 82  3 1
ATOM 1334 C CA  . SER 3xp 3 82  ? 94.773  45.702 14.47  1 80.136  ? 82  3 1
ATOM 1335 C C   . SER 3xp 3 82  ? 94.098  45.309 13.178 1 99.823  ? 82  3 1
ATOM 1336 O O   . SER 3xp 3 82  ? 93.088  44.611 13.201 1 105.849 ? 82  3 1
ATOM 1337 C CB  . SER 3xp 3 82  ? 96.051  44.918 14.621 1 86.512  ? 82  3 1
ATOM 1338 O OG  . SER 3xp 3 82  ? 96.765  44.826 13.389 1 75.848  ? 82  3 1
ATOM 1339 N N   . VAL 3xp 3 83  ? 94.705  45.75  12.073 1 102.723 ? 83  3 1
ATOM 1340 C CA  . VAL 3xp 3 83  ? 94.381  45.216 10.764 1 85.164  ? 83  3 1
ATOM 1341 C C   . VAL 3xp 3 83  ? 95.644  44.843 9.982  1 84.018  ? 83  3 1
ATOM 1342 O O   . VAL 3xp 3 83  ? 95.529  44.215 8.933  1 83.543  ? 83  3 1
ATOM 1343 C CB  . VAL 3xp 3 83  ? 93.526  46.291 10.081 1 83.5    ? 83  3 1
ATOM 1344 C CG1 . VAL 3xp 3 83  ? 92.284  46.597 10.903 1 74.715  ? 83  3 1
ATOM 1345 C CG2 . VAL 3xp 3 83  ? 94.313  47.575 9.822  1 103.821 ? 83  3 1
ATOM 1346 N N   . ALA 3xp 3 84  ? 96.837  45.19  10.501 1 82.676  ? 84  3 1
ATOM 1347 C CA  . ALA 3xp 3 84  ? 98.089  44.977 9.789  1 79.779  ? 84  3 1
ATOM 1348 C C   . ALA 3xp 3 84  ? 98.317  43.484 9.628  1 66.851  ? 84  3 1
ATOM 1349 O O   . ALA 3xp 3 84  ? 97.452  42.695 9.99   1 63.648  ? 84  3 1
ATOM 1350 C CB  . ALA 3xp 3 84  ? 99.244  45.639 10.522 1 94.343  ? 84  3 1
ATOM 1351 N N   . THR 3xp 3 85  ? 99.476  43.11  9.085  1 73.319  ? 85  3 1
ATOM 1352 C CA  . THR 3xp 3 85  ? 99.762  41.706 8.859  1 96.435  ? 85  3 1
ATOM 1353 C C   . THR 3xp 3 85  ? 101.191 41.37  9.266  1 100.741 ? 85  3 1
ATOM 1354 O O   . THR 3xp 3 85  ? 101.743 40.386 8.779  1 124.545 ? 85  3 1
ATOM 1355 C CB  . THR 3xp 3 85  ? 99.548  41.368 7.383  1 139.659 ? 85  3 1
ATOM 1356 O OG1 . THR 3xp 3 85  ? 100.663 41.929 6.69   1 156.438 ? 85  3 1
ATOM 1357 C CG2 . THR 3xp 3 85  ? 98.246  41.916 6.821  1 156.89  ? 85  3 1
ATOM 1358 N N   . ARG 3xp 3 86  ? 101.793 42.163 10.155 1 92.7    ? 86  3 1
ATOM 1359 C CA  . ARG 3xp 3 86  ? 103.163 41.899 10.564 1 82.315  ? 86  3 1
ATOM 1360 C C   . ARG 3xp 3 86  ? 103.341 42.2   12.046 1 66.1    ? 86  3 1
ATOM 1361 O O   . ARG 3xp 3 86  ? 102.591 42.968 12.657 1 51.078  ? 86  3 1
ATOM 1362 C CB  . ARG 3xp 3 86  ? 104.148 42.728 9.74   1 87.741  ? 86  3 1
ATOM 1363 C CG  . ARG 3xp 3 86  ? 103.667 44.159 9.539  1 92.415  ? 86  3 1
ATOM 1364 C CD  . ARG 3xp 3 86  ? 104.837 45.055 9.169  1 101.18  ? 86  3 1
ATOM 1365 N NE  . ARG 3xp 3 86  ? 105.604 45.48  10.347 1 96.325  ? 86  3 1
ATOM 1366 C CZ  . ARG 3xp 3 86  ? 105.168 46.362 11.241 1 81.427  ? 86  3 1
ATOM 1367 N NH1 . ARG 3xp 3 86  ? 103.973 46.902 11.072 1 75.146  ? 86  3 1
ATOM 1368 N NH2 . ARG 3xp 3 86  ? 105.921 46.705 12.28  1 71.654  ? 86  3 1
ATOM 1369 N N   . THR 3xp 3 87  ? 104.372 41.572 12.6   1 57.251  ? 87  3 1
ATOM 1370 C CA  . THR 3xp 3 87  ? 104.602 41.644 14.023 1 53.285  ? 87  3 1
ATOM 1371 C C   . THR 3xp 3 87  ? 105.055 43.046 14.374 1 46.949  ? 87  3 1
ATOM 1372 O O   . THR 3xp 3 87  ? 105.839 43.635 13.636 1 49.223  ? 87  3 1
ATOM 1373 C CB  . THR 3xp 3 87  ? 105.653 40.602 14.369 1 63.681  ? 87  3 1
ATOM 1374 O OG1 . THR 3xp 3 87  ? 105.06  39.391 13.9   1 60.833  ? 87  3 1
ATOM 1375 C CG2 . THR 3xp 3 87  ? 105.976 40.587 15.852 1 68.193  ? 87  3 1
ATOM 1376 N N   . PHE 3xp 3 88  ? 104.619 43.542 15.527 1 47.385  ? 88  3 1
ATOM 1377 C CA  . PHE 3xp 3 88  ? 105.134 44.823 15.973 1 57.25   ? 88  3 1
ATOM 1378 C C   . PHE 3xp 3 88  ? 105.433 44.863 17.469 1 53.724  ? 88  3 1
ATOM 1379 O O   . PHE 3xp 3 88  ? 105.877 43.881 18.049 1 61.228  ? 88  3 1
ATOM 1380 C CB  . PHE 3xp 3 88  ? 104.119 45.84  15.473 1 60.009  ? 88  3 1
ATOM 1381 C CG  . PHE 3xp 3 88  ? 102.68  45.515 15.761 1 51.579  ? 88  3 1
ATOM 1382 C CD1 . PHE 3xp 3 88  ? 101.981 44.721 14.883 1 50.819  ? 88  3 1
ATOM 1383 C CD2 . PHE 3xp 3 88  ? 102.043 46.092 16.843 1 54.812  ? 88  3 1
ATOM 1384 C CE1 . PHE 3xp 3 88  ? 100.654 44.482 15.109 1 64.092  ? 88  3 1
ATOM 1385 C CE2 . PHE 3xp 3 88  ? 100.709 45.864 17.057 1 62.375  ? 88  3 1
ATOM 1386 C CZ  . PHE 3xp 3 88  ? 100.023 45.042 16.206 1 68.185  ? 88  3 1
ATOM 1387 N N   . THR 3xp 3 89  ? 105.293 46.037 18.069 1 45.372  ? 89  3 1
ATOM 1388 C CA  . THR 3xp 3 89  ? 105.345 46.103 19.506 1 48.331  ? 89  3 1
ATOM 1389 C C   . THR 3xp 3 89  ? 104.247 47.03  19.995 1 46.218  ? 89  3 1
ATOM 1390 O O   . THR 3xp 3 89  ? 103.731 47.842 19.244 1 51.161  ? 89  3 1
ATOM 1391 C CB  . THR 3xp 3 89  ? 106.71  46.595 19.938 1 62.148  ? 89  3 1
ATOM 1392 O OG1 . THR 3xp 3 89  ? 106.631 46.557 21.359 1 59.321  ? 89  3 1
ATOM 1393 C CG2 . THR 3xp 3 89  ? 106.977 48.019 19.479 1 82.311  ? 89  3 1
ATOM 1394 N N   . ILE 3xp 3 90  ? 103.883 46.866 21.258 1 43.002  ? 90  3 1
ATOM 1395 C CA  . ILE 3xp 3 90  ? 102.846 47.651 21.872 1 40.261  ? 90  3 1
ATOM 1396 C C   . ILE 3xp 3 90  ? 103.27  47.958 23.281 1 38.316  ? 90  3 1
ATOM 1397 O O   . ILE 3xp 3 90  ? 103.618 47.038 24.002 1 47.787  ? 90  3 1
ATOM 1398 C CB  . ILE 3xp 3 90  ? 101.581 46.825 21.969 1 53.703  ? 90  3 1
ATOM 1399 C CG1 . ILE 3xp 3 90  ? 101.128 46.295 20.611 1 76.993  ? 90  3 1
ATOM 1400 C CG2 . ILE 3xp 3 90  ? 100.527 47.648 22.699 1 58.617  ? 90  3 1
ATOM 1401 C CD1 . ILE 3xp 3 90  ? 99.932  45.343 20.675 1 99.653  ? 90  3 1
ATOM 1402 N N   . PHE 3xp 3 91  ? 103.147 49.204 23.702 1 37.039  ? 91  3 1
ATOM 1403 C CA  . PHE 3xp 3 91  ? 103.617 49.597 25.022 1 38.495  ? 91  3 1
ATOM 1404 C C   . PHE 3xp 3 91  ? 102.431 49.984 25.882 1 41.308  ? 91  3 1
ATOM 1405 O O   . PHE 3xp 3 91  ? 101.825 51.012 25.643 1 57.996  ? 91  3 1
ATOM 1406 C CB  . PHE 3xp 3 91  ? 104.581 50.78  24.897 1 38.601  ? 91  3 1
ATOM 1407 C CG  . PHE 3xp 3 91  ? 105.973 50.264 24.642 1 38.869  ? 91  3 1
ATOM 1408 C CD1 . PHE 3xp 3 91  ? 106.298 49.603 23.469 1 42.74   ? 91  3 1
ATOM 1409 C CD2 . PHE 3xp 3 91  ? 106.9   50.347 25.633 1 44.804  ? 91  3 1
ATOM 1410 C CE1 . PHE 3xp 3 91  ? 107.544 49.062 23.275 1 44.73   ? 91  3 1
ATOM 1411 C CE2 . PHE 3xp 3 91  ? 108.139 49.798 25.441 1 55.851  ? 91  3 1
ATOM 1412 C CZ  . PHE 3xp 3 91  ? 108.457 49.157 24.263 1 53.378  ? 91  3 1
ATOM 1413 N N   . VAL 3xp 3 92  ? 102.103 49.199 26.888 1 40.545  ? 92  3 1
ATOM 1414 C CA  . VAL 3xp 3 92  ? 100.937 49.524 27.678 1 47.096  ? 92  3 1
ATOM 1415 C C   . VAL 3xp 3 92  ? 101.382 50.081 29.001 1 39.874  ? 92  3 1
ATOM 1416 O O   . VAL 3xp 3 92  ? 102.144 49.436 29.689 1 43.469  ? 92  3 1
ATOM 1417 C CB  . VAL 3xp 3 92  ? 100.13  48.248 27.9   1 87.867  ? 92  3 1
ATOM 1418 C CG1 . VAL 3xp 3 92  ? 99.391  47.844 26.631 1 109.451 ? 92  3 1
ATOM 1419 C CG2 . VAL 3xp 3 92  ? 101.011 47.102 28.41  1 108.264 ? 92  3 1
ATOM 1420 N N   . GLU 3xp 3 93  ? 100.906 51.258 29.355 1 45.654  ? 93  3 1
ATOM 1421 C CA  . GLU 3xp 3 93  ? 101.437 51.956 30.509 1 62.587  ? 93  3 1
ATOM 1422 C C   . GLU 3xp 3 93  ? 100.316 52.131 31.514 1 67.503  ? 93  3 1
ATOM 1423 O O   . GLU 3xp 3 93  ? 99.176  52.349 31.129 1 94.033  ? 93  3 1
ATOM 1424 C CB  . GLU 3xp 3 93  ? 102     53.322 30.142 1 76.747  ? 93  3 1
ATOM 1425 C CG  . GLU 3xp 3 93  ? 103.088 53.2   29.081 1 118.451 ? 93  3 1
ATOM 1426 C CD  . GLU 3xp 3 93  ? 103.218 54.397 28.149 1 174.596 ? 93  3 1
ATOM 1427 O OE1 . GLU 3xp 3 93  ? 102.52  55.418 28.363 1 196.602 ? 93  3 1
ATOM 1428 O OE2 . GLU 3xp 3 93  ? 104.019 54.299 27.187 1 201.528 ? 93  3 1
ATOM 1429 N N   . THR 3xp 3 94  ? 100.65  52.05  32.794 1 57.827  ? 94  3 1
ATOM 1430 C CA  . THR 3xp 3 94  ? 99.648  52.026 33.834 1 55.528  ? 94  3 1
ATOM 1431 C C   . THR 3xp 3 94  ? 99.625  53.395 34.497 1 53.504  ? 94  3 1
ATOM 1432 O O   . THR 3xp 3 94  ? 100.25  54.323 33.99  1 57.404  ? 94  3 1
ATOM 1433 C CB  . THR 3xp 3 94  ? 100.046 50.896 34.772 1 70.928  ? 94  3 1
ATOM 1434 O OG1 . THR 3xp 3 94  ? 100.408 49.87  33.849 1 74.259  ? 94  3 1
ATOM 1435 C CG2 . THR 3xp 3 94  ? 98.916  50.417 35.664 1 85.958  ? 94  3 1
ATOM 1436 N N   . ALA 3xp 3 95  ? 98.909  53.504 35.621 1 56.05   ? 95  3 1
ATOM 1437 C CA  . ALA 3xp 3 95  ? 98.811  54.733 36.396 1 61.667  ? 95  3 1
ATOM 1438 C C   . ALA 3xp 3 95  ? 99.833  54.8   37.527 1 63.673  ? 95  3 1
ATOM 1439 O O   . ALA 3xp 3 95  ? 100.302 55.881 37.873 1 67.805  ? 95  3 1
ATOM 1440 C CB  . ALA 3xp 3 95  ? 97.426  54.843 36.97  1 69.775  ? 95  3 1
ATOM 1441 N N   . LEU 3xp 3 96  ? 100.158 53.65  38.118 1 72.182  ? 96  3 1
ATOM 1442 C CA  . LEU 3xp 3 96  ? 101.123 53.585 39.204 1 72.873  ? 96  3 1
ATOM 1443 C C   . LEU 3xp 3 96  ? 102.538 53.435 38.663 1 63.62   ? 96  3 1
ATOM 1444 O O   . LEU 3xp 3 96  ? 103.334 52.68  39.214 1 64.234  ? 96  3 1
ATOM 1445 C CB  . LEU 3xp 3 96  ? 100.772 52.39  40.086 1 77.161  ? 96  3 1
ATOM 1446 C CG  . LEU 3xp 3 96  ? 99.489  52.527 40.901 1 88.972  ? 96  3 1
ATOM 1447 C CD1 . LEU 3xp 3 96  ? 99.504  51.403 41.925 1 93.303  ? 96  3 1
ATOM 1448 C CD2 . LEU 3xp 3 96  ? 99.356  53.899 41.568 1 98.201  ? 96  3 1
ATOM 1449 N N   . GLY 3xp 3 97  ? 102.856 54.133 37.579 1 59.113  ? 97  3 1
ATOM 1450 C CA  . GLY 3xp 3 97  ? 104.198 54.034 37.05  1 65.06   ? 97  3 1
ATOM 1451 C C   . GLY 3xp 3 97  ? 104.59  52.572 36.905 1 60.831  ? 97  3 1
ATOM 1452 O O   . GLY 3xp 3 97  ? 105.54  52.09  37.52  1 66.611  ? 97  3 1
ATOM 1453 N N   . GLN 3xp 3 98  ? 103.795 51.866 36.12  1 59.647  ? 98  3 1
ATOM 1454 C CA  . GLN 3xp 3 98  ? 104.193 50.572 35.614 1 66.359  ? 98  3 1
ATOM 1455 C C   . GLN 3xp 3 98  ? 104.25  50.661 34.102 1 61.625  ? 98  3 1
ATOM 1456 O O   . GLN 3xp 3 98  ? 103.488 51.41  33.506 1 73.864  ? 98  3 1
ATOM 1457 C CB  . GLN 3xp 3 98  ? 103.187 49.521 36.055 1 71.992  ? 98  3 1
ATOM 1458 C CG  . GLN 3xp 3 98  ? 103.441 49.017 37.462 1 81.559  ? 98  3 1
ATOM 1459 C CD  . GLN 3xp 3 98  ? 102.374 48.053 37.918 1 85.535  ? 98  3 1
ATOM 1460 O OE1 . GLN 3xp 3 98  ? 101.243 48.101 37.427 1 79.412  ? 98  3 1
ATOM 1461 N NE2 . GLN 3xp 3 98  ? 102.716 47.193 38.873 1 90.712  ? 98  3 1
ATOM 1462 N N   . THR 3xp 3 99  ? 105.178 49.941 33.489 1 59.464  ? 99  3 1
ATOM 1463 C CA  . THR 3xp 3 99  ? 105.285 49.998 32.05  1 62.946  ? 99  3 1
ATOM 1464 C C   . THR 3xp 3 99  ? 105.707 48.634 31.552 1 55.983  ? 99  3 1
ATOM 1465 O O   . THR 3xp 3 99  ? 106.785 48.175 31.918 1 60.559  ? 99  3 1
ATOM 1466 C CB  . THR 3xp 3 99  ? 106.304 51.051 31.631 1 85.286  ? 99  3 1
ATOM 1467 O OG1 . THR 3xp 3 99  ? 105.83  52.295 32.154 1 89.536  ? 99  3 1
ATOM 1468 C CG2 . THR 3xp 3 99  ? 106.512 51.022 30.122 1 97.308  ? 99  3 1
ATOM 1469 N N   . PHE 3xp 3 100 ? 104.883 48.052 30.674 1 48.943  ? 100 3 1
ATOM 1470 C CA  . PHE 3xp 3 100 ? 105.137 46.734 30.121 1 47.781  ? 100 3 1
ATOM 1471 C C   . PHE 3xp 3 100 ? 105.324 46.826 28.626 1 40.144  ? 100 3 1
ATOM 1472 O O   . PHE 3xp 3 100 ? 105.334 47.912 28.076 1 46.049  ? 100 3 1
ATOM 1473 C CB  . PHE 3xp 3 100 ? 103.966 45.815 30.441 1 55.013  ? 100 3 1
ATOM 1474 C CG  . PHE 3xp 3 100 ? 103.813 45.686 31.942 1 61.489  ? 100 3 1
ATOM 1475 C CD1 . PHE 3xp 3 100 ? 103.074 46.623 32.653 1 66.372  ? 100 3 1
ATOM 1476 C CD2 . PHE 3xp 3 100 ? 104.483 44.684 32.632 1 64.096  ? 100 3 1
ATOM 1477 C CE1 . PHE 3xp 3 100 ? 102.96  46.531 34.025 1 74.959  ? 100 3 1
ATOM 1478 C CE2 . PHE 3xp 3 100 ? 104.39  44.609 34.009 1 75.968  ? 100 3 1
ATOM 1479 C CZ  . PHE 3xp 3 100 ? 103.617 45.525 34.702 1 82.736  ? 100 3 1
ATOM 1480 N N   . SER 3xp 3 101 ? 105.472 45.68  27.985 1 36.321  ? 101 3 1
ATOM 1481 C CA  . SER 3xp 3 101 ? 105.709 45.692 26.56  1 39.023  ? 101 3 1
ATOM 1482 C C   . SER 3xp 3 101 ? 105.435 44.328 25.963 1 37.941  ? 101 3 1
ATOM 1483 O O   . SER 3xp 3 101 ? 106.107 43.365 26.328 1 42.411  ? 101 3 1
ATOM 1484 C CB  . SER 3xp 3 101 ? 107.12  46.105 26.255 1 40.781  ? 101 3 1
ATOM 1485 O OG  . SER 3xp 3 101 ? 107.419 45.809 24.897 1 41.786  ? 101 3 1
ATOM 1486 N N   . VAL 3xp 3 102 ? 104.527 44.28  24.988 1 35.852  ? 102 3 1
ATOM 1487 C CA  . VAL 3xp 3 102 ? 104.117 43.012 24.428 1 39.183  ? 102 3 1
ATOM 1488 C C   . VAL 3xp 3 102 ? 104.249 43.014 22.934 1 32.193  ? 102 3 1
ATOM 1489 O O   . VAL 3xp 3 102 ? 103.703 43.875 22.272 1 35.92   ? 102 3 1
ATOM 1490 C CB  . VAL 3xp 3 102 ? 102.656 42.749 24.758 1 58.44   ? 102 3 1
ATOM 1491 C CG1 . VAL 3xp 3 102 ? 102.45  42.661 26.272 1 80.504  ? 102 3 1
ATOM 1492 C CG2 . VAL 3xp 3 102 ? 101.757 43.805 24.133 1 60.89   ? 102 3 1
ATOM 1493 N N   . VAL 3xp 3 103 ? 104.871 41.98  22.423 1 29.833  ? 103 3 1
ATOM 1494 C CA  . VAL 3xp 3 103 ? 105.061 41.887 21.001 1 31.743  ? 103 3 1
ATOM 1495 C C   . VAL 3xp 3 103 ? 103.963 41.033 20.41  1 36.967  ? 103 3 1
ATOM 1496 O O   . VAL 3xp 3 103 ? 104.009 39.816 20.532 1 41.268  ? 103 3 1
ATOM 1497 C CB  . VAL 3xp 3 103 ? 106.427 41.274 20.753 1 31.251  ? 103 3 1
ATOM 1498 C CG1 . VAL 3xp 3 103 ? 106.629 40.809 19.321 1 31.197  ? 103 3 1
ATOM 1499 C CG2 . VAL 3xp 3 103 ? 107.433 42.314 21.16  1 35.32   ? 103 3 1
ATOM 1500 N N   . ALA 3xp 3 104 ? 103.027 41.691 19.722 1 40.066  ? 104 3 1
ATOM 1501 C CA  . ALA 3xp 3 104 ? 101.869 41.033 19.142 1 39.934  ? 104 3 1
ATOM 1502 C C   . ALA 3xp 3 104 ? 102.241 40.246 17.895 1 36.187  ? 104 3 1
ATOM 1503 O O   . ALA 3xp 3 104 ? 103.395 40.174 17.501 1 34.993  ? 104 3 1
ATOM 1504 C CB  . ALA 3xp 3 104 ? 100.832 42.075 18.811 1 42.327  ? 104 3 1
ATOM 1505 N N   . THR 3xp 3 105 ? 101.227 39.633 17.304 1 40.818  ? 105 3 1
ATOM 1506 C CA  . THR 3xp 3 105 ? 101.323 39.097 15.96  1 50.14   ? 105 3 1
ATOM 1507 C C   . THR 3xp 3 105 ? 99.929  38.844 15.393 1 66.618  ? 105 3 1
ATOM 1508 O O   . THR 3xp 3 105 ? 99.348  37.8   15.667 1 93.806  ? 105 3 1
ATOM 1509 C CB  . THR 3xp 3 105 ? 102.093 37.789 15.972 1 46.757  ? 105 3 1
ATOM 1510 O OG1 . THR 3xp 3 105 ? 103.382 38.175 16.445 1 46.868  ? 105 3 1
ATOM 1511 C CG2 . THR 3xp 3 105 ? 102.051 37.161 14.588 1 47.085  ? 105 3 1
ATOM 1512 N N   . PRO 3xp 3 106 ? 99.346  39.73  14.569 1 68.758  ? 106 3 1
ATOM 1513 C CA  . PRO 3xp 3 106 ? 98.015  39.502 14.04  1 74.13   ? 106 3 1
ATOM 1514 C C   . PRO 3xp 3 106 ? 97.848  38.165 13.317 1 92.888  ? 106 3 1
ATOM 1515 O O   . PRO 3xp 3 106 ? 98.72   37.78  12.531 1 89.182  ? 106 3 1
ATOM 1516 C CB  . PRO 3xp 3 106 ? 97.845  40.637 13.053 1 80.084  ? 106 3 1
ATOM 1517 C CG  . PRO 3xp 3 106 ? 98.739  41.711 13.62  1 78.63   ? 106 3 1
ATOM 1518 C CD  . PRO 3xp 3 106 ? 99.93   40.983 14.097 1 77.116  ? 106 3 1
ATOM 1519 N N   . VAL 3xp 3 107 ? 96.704  37.5   13.594 1 99.521  ? 107 3 1
ATOM 1520 C CA  . VAL 3xp 3 107 ? 96.31   36.219 13.014 1 90.417  ? 107 3 1
ATOM 1521 C C   . VAL 3xp 3 107 ? 94.873  36.317 12.482 1 103.725 ? 107 3 1
ATOM 1522 O O   . VAL 3xp 3 107 ? 94.405  37.412 12.171 1 100.8   ? 107 3 1
ATOM 1523 C CB  . VAL 3xp 3 107 ? 96.478  35.114 14.074 1 86.711  ? 107 3 1
ATOM 1524 C CG1 . VAL 3xp 3 107 ? 97.942  34.952 14.459 1 96.561  ? 107 3 1
ATOM 1525 C CG2 . VAL 3xp 3 107 ? 95.619  35.343 15.32  1 81.917  ? 107 3 1
ATOM 1526 N N   . LYS 3xp 3 108 ? 94.173  35.173 12.378 1 105.89  ? 108 3 1
ATOM 1527 C CA  . LYS 3xp 3 108 ? 92.867  35.094 11.734 1 98.636  ? 108 3 1
ATOM 1528 C C   . LYS 3xp 3 108 ? 91.738  35.621 12.614 1 95.523  ? 108 3 1
ATOM 1529 O O   . LYS 3xp 3 108 ? 91.207  36.689 12.319 1 113.078 ? 108 3 1
ATOM 1530 C CB  . LYS 3xp 3 108 ? 92.527  33.662 11.331 1 116.237 ? 108 3 1
ATOM 1531 C CG  . LYS 3xp 3 108 ? 93.504  33.089 10.324 1 160.729 ? 108 3 1
ATOM 1532 C CD  . LYS 3xp 3 108 ? 93.556  33.861 9.009  1 201.971 ? 108 3 1
ATOM 1533 C CE  . LYS 3xp 3 108 ? 94.485  33.258 7.986  1 234.222 ? 108 3 1
ATOM 1534 N NZ  . LYS 3xp 3 108 ? 95.908  33.446 8.301  1 244.685 ? 108 3 1
ATOM 1535 N N   . GLY 3xp 3 109 ? 91.347  34.89  13.671 1 91.417  ? 109 3 1
ATOM 1536 C CA  . GLY 3xp 3 109 ? 90.135  35.258 14.4   1 92.99   ? 109 3 1
ATOM 1537 C C   . GLY 3xp 3 109 ? 89.961  34.6   15.775 1 85.753  ? 109 3 1
ATOM 1538 O O   . GLY 3xp 3 109 ? 90.807  33.817 16.211 1 78.493  ? 109 3 1
ATOM 1539 N N   . GLU 3xp 3 110 ? 88.823  34.953 16.418 1 77.412  ? 110 3 1
ATOM 1540 C CA  . GLU 3xp 3 110 ? 88.441  34.589 17.779 1 71.522  ? 110 3 1
ATOM 1541 C C   . GLU 3xp 3 110 ? 89.148  35.486 18.791 1 63.301  ? 110 3 1
ATOM 1542 O O   . GLU 3xp 3 110 ? 90.141  35.08  19.377 1 75.748  ? 110 3 1
ATOM 1543 C CB  . GLU 3xp 3 110 ? 88.765  33.12  18.027 1 98.214  ? 110 3 1
ATOM 1544 C CG  . GLU 3xp 3 110 ? 88.323  32.605 19.395 1 139.251 ? 110 3 1
ATOM 1545 C CD  . GLU 3xp 3 110 ? 88.866  31.226 19.774 1 191.464 ? 110 3 1
ATOM 1546 O OE1 . GLU 3xp 3 110 ? 90.103  31.096 19.958 1 214.791 ? 110 3 1
ATOM 1547 O OE2 . GLU 3xp 3 110 ? 88.055  30.272 19.893 1 198.614 ? 110 3 1
ATOM 1548 N N   . GLY 3xp 3 111 ? 88.656  36.714 18.98  1 59.178  ? 111 3 1
ATOM 1549 C CA  . GLY 3xp 3 111 ? 89.333  37.734 19.779 1 62.375  ? 111 3 1
ATOM 1550 C C   . GLY 3xp 3 111 ? 89.746  37.247 21.169 1 69.977  ? 111 3 1
ATOM 1551 O O   . GLY 3xp 3 111 ? 89.013  36.462 21.774 1 78.999  ? 111 3 1
ATOM 1552 N N   . ARG 3xp 3 112 ? 90.916  37.706 21.671 1 67.795  ? 112 3 1
ATOM 1553 C CA  . ARG 3xp 3 112 ? 91.54   37.108 22.85  1 62.175  ? 112 3 1
ATOM 1554 C C   . ARG 3xp 3 112 ? 91.58   38.093 24.009 1 57.921  ? 112 3 1
ATOM 1555 O O   . ARG 3xp 3 112 ? 91.423  39.305 23.823 1 51.134  ? 112 3 1
ATOM 1556 C CB  . ARG 3xp 3 112 ? 92.948  36.567 22.596 1 55.634  ? 112 3 1
ATOM 1557 C CG  . ARG 3xp 3 112 ? 92.92   35.227 21.881 1 54.77   ? 112 3 1
ATOM 1558 C CD  . ARG 3xp 3 112 ? 94.285  34.88  21.331 1 54.991  ? 112 3 1
ATOM 1559 N NE  . ARG 3xp 3 112 ? 94.192  34.056 20.13  1 56.641  ? 112 3 1
ATOM 1560 C CZ  . ARG 3xp 3 112 ? 93.591  34.461 19.017 1 67.943  ? 112 3 1
ATOM 1561 N NH1 . ARG 3xp 3 112 ? 92.969  35.635 18.965 1 59.567  ? 112 3 1
ATOM 1562 N NH2 . ARG 3xp 3 112 ? 93.602  33.675 17.946 1 82.825  ? 112 3 1
ATOM 1563 N N   . VAL 3xp 3 113 ? 91.751  37.511 25.204 1 54.936  ? 113 3 1
ATOM 1564 C CA  . VAL 3xp 3 113 ? 91.886  38.293 26.415 1 58.018  ? 113 3 1
ATOM 1565 C C   . VAL 3xp 3 113 ? 93.05   37.761 27.232 1 68.56   ? 113 3 1
ATOM 1566 O O   . VAL 3xp 3 113 ? 93.091  36.564 27.523 1 83.436  ? 113 3 1
ATOM 1567 C CB  . VAL 3xp 3 113 ? 90.63   38.319 27.28  1 50.734  ? 113 3 1
ATOM 1568 C CG1 . VAL 3xp 3 113 ? 90.889  39.049 28.593 1 47.334  ? 113 3 1
ATOM 1569 C CG2 . VAL 3xp 3 113 ? 89.509  38.981 26.509 1 54.694  ? 113 3 1
ATOM 1570 N N   . TYR 3xp 3 114 ? 93.942  38.689 27.624 1 56.005  ? 114 3 1
ATOM 1571 C CA  . TYR 3xp 3 114 ? 95.108  38.381 28.421 1 45.34   ? 114 3 1
ATOM 1572 C C   . TYR 3xp 3 114 ? 95.1    39.18  29.718 1 50.06   ? 114 3 1
ATOM 1573 O O   . TYR 3xp 3 114 ? 94.521  40.272 29.807 1 42.854  ? 114 3 1
ATOM 1574 C CB  . TYR 3xp 3 114 ? 96.354  38.767 27.637 1 39.362  ? 114 3 1
ATOM 1575 C CG  . TYR 3xp 3 114 ? 96.587  37.928 26.41  1 33.55   ? 114 3 1
ATOM 1576 C CD1 . TYR 3xp 3 114 ? 97.192  36.708 26.508 1 36.919  ? 114 3 1
ATOM 1577 C CD2 . TYR 3xp 3 114 ? 96.223  38.361 25.171 1 35.54   ? 114 3 1
ATOM 1578 C CE1 . TYR 3xp 3 114 ? 97.412  35.91  25.405 1 42.656  ? 114 3 1
ATOM 1579 C CE2 . TYR 3xp 3 114 ? 96.465  37.593 24.049 1 42.959  ? 114 3 1
ATOM 1580 C CZ  . TYR 3xp 3 114 ? 97.052  36.35  24.154 1 42.757  ? 114 3 1
ATOM 1581 O OH  . TYR 3xp 3 114 ? 97.287  35.566 23.048 1 42.671  ? 114 3 1
ATOM 1582 N N   . ARG 3xp 3 115 ? 95.842  38.629 30.69  1 54.733  ? 115 3 1
ATOM 1583 C CA  . ARG 3xp 3 115 ? 96.061  39.27  31.975 1 58.395  ? 115 3 1
ATOM 1584 C C   . ARG 3xp 3 115 ? 97.553  39.55  32.179 1 70.165  ? 115 3 1
ATOM 1585 O O   . ARG 3xp 3 115 ? 98.415  38.752 31.795 1 72.19   ? 115 3 1
ATOM 1586 C CB  . ARG 3xp 3 115 ? 95.493  38.338 33.042 1 61.273  ? 115 3 1
ATOM 1587 C CG  . ARG 3xp 3 115 ? 94.866  39.078 34.218 1 70.963  ? 115 3 1
ATOM 1588 C CD  . ARG 3xp 3 115 ? 93.903  38.188 35.022 1 71.975  ? 115 3 1
ATOM 1589 N NE  . ARG 3xp 3 115 ? 94.531  36.893 35.318 1 69.474  ? 115 3 1
ATOM 1590 C CZ  . ARG 3xp 3 115 ? 95.047  36.542 36.483 1 63.489  ? 115 3 1
ATOM 1591 N NH1 . ARG 3xp 3 115 ? 94.921  37.328 37.542 1 59.431  ? 115 3 1
ATOM 1592 N NH2 . ARG 3xp 3 115 ? 95.677  35.388 36.576 1 66.025  ? 115 3 1
ATOM 1593 N N   . LEU 3xp 3 116 ? 97.845  40.713 32.773 1 73.389  ? 116 3 1
ATOM 1594 C CA  . LEU 3xp 3 116 ? 99.198  41.072 33.156 1 77.566  ? 116 3 1
ATOM 1595 C C   . LEU 3xp 3 116 ? 99.334  40.946 34.663 1 82.774  ? 116 3 1
ATOM 1596 O O   . LEU 3xp 3 116 ? 98.412  41.286 35.397 1 90.106  ? 116 3 1
ATOM 1597 C CB  . LEU 3xp 3 116 ? 99.479  42.511 32.77  1 84.175  ? 116 3 1
ATOM 1598 C CG  . LEU 3xp 3 116 ? 99.082  42.888 31.351 1 110.358 ? 116 3 1
ATOM 1599 C CD1 . LEU 3xp 3 116 ? 99.305  44.386 31.134 1 126.843 ? 116 3 1
ATOM 1600 C CD2 . LEU 3xp 3 116 ? 99.848  42.032 30.358 1 111.525 ? 116 3 1
ATOM 1601 N N   . MET 3xp 3 117 ? 100.502 40.499 35.114 1 72.27   ? 117 3 1
ATOM 1602 C CA  . MET 3xp 3 117 ? 100.761 40.469 36.532 1 70.23   ? 117 3 1
ATOM 1603 C C   . MET 3xp 3 117 ? 102.17  40.975 36.761 1 61.137  ? 117 3 1
ATOM 1604 O O   . MET 3xp 3 117 ? 103.125 40.35  36.308 1 63.253  ? 117 3 1
ATOM 1605 C CB  . MET 3xp 3 117 ? 100.579 39.044 37.044 1 82.354  ? 117 3 1
ATOM 1606 C CG  . MET 3xp 3 117 ? 99.138  38.627 37.084 1 88.122  ? 117 3 1
ATOM 1607 S SD  . MET 3xp 3 117 ? 98.937  36.967 37.746 1 107.61  ? 117 3 1
ATOM 1608 C CE  . MET 3xp 3 117 ? 99.521  37.115 39.437 1 85.223  ? 117 3 1
ATOM 1609 N N   . SER 3xp 3 118 ? 102.284 42.123 37.425 1 49.878  ? 118 3 1
ATOM 1610 C CA  . SER 3xp 3 118 ? 103.605 42.641 37.685 1 54.196  ? 118 3 1
ATOM 1611 C C   . SER 3xp 3 118 ? 104.308 41.646 38.592 1 57.153  ? 118 3 1
ATOM 1612 O O   . SER 3xp 3 118 ? 103.68  41.142 39.511 1 66.625  ? 118 3 1
ATOM 1613 C CB  . SER 3xp 3 118 ? 103.54  44.015 38.289 1 59.912  ? 118 3 1
ATOM 1614 O OG  . SER 3xp 3 118 ? 102.963 43.996 39.586 1 58.477  ? 118 3 1
ATOM 1615 N N   . ALA 3xp 3 119 ? 105.572 41.322 38.303 1 63.728  ? 119 3 1
ATOM 1616 C CA  . ALA 3xp 3 119 ? 106.386 40.549 39.232 1 68.077  ? 119 3 1
ATOM 1617 C C   . ALA 3xp 3 119 ? 107.068 41.47  40.261 1 74.292  ? 119 3 1
ATOM 1618 O O   . ALA 3xp 3 119 ? 107.47  41.015 41.331 1 77.253  ? 119 3 1
ATOM 1619 C CB  . ALA 3xp 3 119 ? 107.375 39.699 38.454 1 66.064  ? 119 3 1
ATOM 1620 N N   . GLU 3xp 3 120 ? 107.21  42.763 39.938 1 78.167  ? 120 3 1
ATOM 1621 C CA  . GLU 3xp 3 120 ? 107.726 43.749 40.871 1 87.155  ? 120 3 1
ATOM 1622 C C   . GLU 3xp 3 120 ? 106.567 44.638 41.288 1 88.94   ? 120 3 1
ATOM 1623 O O   . GLU 3xp 3 120 ? 106.079 45.457 40.509 1 95.274  ? 120 3 1
ATOM 1624 C CB  . GLU 3xp 3 120 ? 108.809 44.662 40.297 1 101.458 ? 120 3 1
ATOM 1625 C CG  . GLU 3xp 3 120 ? 110.036 43.917 39.78  1 128.154 ? 120 3 1
ATOM 1626 C CD  . GLU 3xp 3 120 ? 109.956 43.472 38.324 1 147.921 ? 120 3 1
ATOM 1627 O OE1 . GLU 3xp 3 120 ? 109.159 42.553 38.048 1 158.297 ? 120 3 1
ATOM 1628 O OE2 . GLU 3xp 3 120 ? 110.669 44.038 37.458 1 143.649 ? 120 3 1
ATOM 1629 N N   . PRO 3xp 3 121 ? 106.088 44.511 42.532 1 77.896  ? 121 3 1
ATOM 1630 C CA  . PRO 3xp 3 121 ? 105.03  45.391 42.993 1 78.563  ? 121 3 1
ATOM 1631 C C   . PRO 3xp 3 121 ? 105.4   46.865 42.822 1 85.614  ? 121 3 1
ATOM 1632 O O   . PRO 3xp 3 121 ? 106.572 47.24  42.917 1 79.16   ? 121 3 1
ATOM 1633 C CB  . PRO 3xp 3 121 ? 104.827 44.976 44.442 1 75.4    ? 121 3 1
ATOM 1634 C CG  . PRO 3xp 3 121 ? 105.437 43.581 44.507 1 75.282  ? 121 3 1
ATOM 1635 C CD  . PRO 3xp 3 121 ? 106.551 43.546 43.533 1 70.955  ? 121 3 1
ATOM 1636 N N   . PRO 3xp 3 122 ? 104.407 47.737 42.536 1 86.355  ? 122 3 1
ATOM 1637 C CA  . PRO 3xp 3 122 ? 104.649 49.179 42.486 1 88.119  ? 122 3 1
ATOM 1638 C C   . PRO 3xp 3 122 ? 104.82  49.849 43.857 1 82.021  ? 122 3 1
ATOM 1639 O O   . PRO 3xp 3 122 ? 105.294 49.226 44.811 1 83.883  ? 122 3 1
ATOM 1640 C CB  . PRO 3xp 3 122 ? 103.44  49.67  41.687 1 87.108  ? 122 3 1
ATOM 1641 C CG  . PRO 3xp 3 122 ? 102.348 48.633 41.88  1 76.935  ? 122 3 1
ATOM 1642 C CD  . PRO 3xp 3 122 ? 103.02  47.346 42.216 1 75.56   ? 122 3 1
ATOM 1643 N N   . SER 3xp 3 123 ? 104.479 51.143 43.93  1 70.708  ? 123 3 1
ATOM 1644 C CA  . SER 3xp 3 123 ? 104.5   51.884 45.175 1 72.865  ? 123 3 1
ATOM 1645 C C   . SER 3xp 3 123 ? 103.244 52.734 45.297 1 68.142  ? 123 3 1
ATOM 1646 O O   . SER 3xp 3 123 ? 102.967 53.55  44.432 1 69.519  ? 123 3 1
ATOM 1647 C CB  . SER 3xp 3 123 ? 105.723 52.741 45.248 1 87.638  ? 123 3 1
ATOM 1648 O OG  . SER 3xp 3 123 ? 106.879 51.98  44.915 1 96.777  ? 123 3 1
ATOM 1649 N N   . ARG 3xp 3 124 ? 102.527 52.582 46.407 1 78.026  ? 124 3 1
ATOM 1650 C CA  . ARG 3xp 3 124 ? 101.233 53.212 46.59  1 88.228  ? 124 3 1
ATOM 1651 C C   . ARG 3xp 3 124 ? 101.208 53.978 47.907 1 108.284 ? 124 3 1
ATOM 1652 O O   . ARG 3xp 3 124 ? 100.745 53.461 48.922 1 150.232 ? 124 3 1
ATOM 1653 C CB  . ARG 3xp 3 124 ? 100.155 52.129 46.655 1 86.567  ? 124 3 1
ATOM 1654 C CG  . ARG 3xp 3 124 ? 100.309 51.039 45.609 1 83.87   ? 124 3 1
ATOM 1655 C CD  . ARG 3xp 3 124 ? 99.252  49.98  45.833 1 76.283  ? 124 3 1
ATOM 1656 N NE  . ARG 3xp 3 124 ? 99.55   48.788 45.038 1 62.098  ? 124 3 1
ATOM 1657 C CZ  . ARG 3xp 3 124 ? 98.78   48.303 44.091 1 51.358  ? 124 3 1
ATOM 1658 N NH1 . ARG 3xp 3 124 ? 97.641  48.901 43.798 1 50.284  ? 124 3 1
ATOM 1659 N NH2 . ARG 3xp 3 124 ? 99.149  47.213 43.437 1 49.873  ? 124 3 1
ATOM 1660 N N   . PRO 3xp 3 125 ? 101.679 55.236 47.934 1 98.772  ? 125 3 1
ATOM 1661 C CA  . PRO 3xp 3 125 ? 101.794 55.996 49.175 1 102.522 ? 125 3 1
ATOM 1662 C C   . PRO 3xp 3 125 ? 100.5   56.218 49.961 1 100.944 ? 125 3 1
ATOM 1663 O O   . PRO 3xp 3 125 ? 100.543 56.732 51.081 1 104.236 ? 125 3 1
ATOM 1664 C CB  . PRO 3xp 3 125 ? 102.313 57.34  48.715 1 119.514 ? 125 3 1
ATOM 1665 C CG  . PRO 3xp 3 125 ? 102.983 57.028 47.389 1 119.055 ? 125 3 1
ATOM 1666 C CD  . PRO 3xp 3 125 ? 102.171 55.96  46.761 1 102.625 ? 125 3 1
ATOM 1667 N N   . GLU 3xp 3 126 ? 99.354  55.867 49.369 1 92.431  ? 126 3 1
ATOM 1668 C CA  . GLU 3xp 3 126 ? 98.119  55.797 50.127 1 101.224 ? 126 3 1
ATOM 1669 C C   . GLU 3xp 3 126 ? 98.132  54.602 51.077 1 89.77   ? 126 3 1
ATOM 1670 O O   . GLU 3xp 3 126 ? 97.698  54.707 52.223 1 92.158  ? 126 3 1
ATOM 1671 C CB  . GLU 3xp 3 126 ? 96.921  55.666 49.194 1 141.334 ? 126 3 1
ATOM 1672 C CG  . GLU 3xp 3 126 ? 95.608  55.412 49.935 1 193.335 ? 126 3 1
ATOM 1673 C CD  . GLU 3xp 3 126 ? 94.4    55.074 49.069 1 236.125 ? 126 3 1
ATOM 1674 O OE1 . GLU 3xp 3 126 ? 94.529  55.039 47.823 1 258.695 ? 126 3 1
ATOM 1675 O OE2 . GLU 3xp 3 126 ? 93.315  54.836 49.651 1 248.373 ? 126 3 1
ATOM 1676 N N   . THR 3xp 3 127 ? 98.598  53.457 50.583 1 78.584  ? 127 3 1
ATOM 1677 C CA  . THR 3xp 3 127 ? 98.737  52.277 51.415 1 74.029  ? 127 3 1
ATOM 1678 C C   . THR 3xp 3 127 ? 99.861  52.466 52.43  1 66.269  ? 127 3 1
ATOM 1679 O O   . THR 3xp 3 127 ? 99.778  51.923 53.522 1 85.817  ? 127 3 1
ATOM 1680 C CB  . THR 3xp 3 127 ? 98.971  51.058 50.533 1 83.475  ? 127 3 1
ATOM 1681 O OG1 . THR 3xp 3 127 ? 97.955  51.212 49.538 1 77.92   ? 127 3 1
ATOM 1682 C CG2 . THR 3xp 3 127 ? 98.851  49.757 51.311 1 84.211  ? 127 3 1
ATOM 1683 N N   . ARG 3xp 3 128 ? 100.896 53.232 52.097 1 60.123  ? 128 3 1
ATOM 1684 C CA  . ARG 3xp 3 128 ? 101.928 53.555 53.069 1 69.736  ? 128 3 1
ATOM 1685 C C   . ARG 3xp 3 128 ? 101.314 54.182 54.32  1 71.576  ? 128 3 1
ATOM 1686 O O   . ARG 3xp 3 128 ? 101.564 53.725 55.432 1 75.344  ? 128 3 1
ATOM 1687 C CB  . ARG 3xp 3 128 ? 102.97  54.521 52.497 1 78.449  ? 128 3 1
ATOM 1688 C CG  . ARG 3xp 3 128 ? 103.96  55.058 53.52  1 88.915  ? 128 3 1
ATOM 1689 C CD  . ARG 3xp 3 128 ? 104.959 54.004 53.978 1 97.661  ? 128 3 1
ATOM 1690 N NE  . ARG 3xp 3 128 ? 105.55  53.293 52.84  1 115.468 ? 128 3 1
ATOM 1691 C CZ  . ARG 3xp 3 128 ? 106.253 53.852 51.853 1 147.62  ? 128 3 1
ATOM 1692 N NH1 . ARG 3xp 3 128 ? 106.478 55.157 51.826 1 156.059 ? 128 3 1
ATOM 1693 N NH2 . ARG 3xp 3 128 ? 106.745 53.096 50.886 1 161.386 ? 128 3 1
ATOM 1694 N N   . LYS 3xp 3 129 ? 100.528 55.241 54.142 1 76.493  ? 129 3 1
ATOM 1695 C CA  . LYS 3xp 3 129 ? 99.994  55.97  55.277 1 83.017  ? 129 3 1
ATOM 1696 C C   . LYS 3xp 3 129 ? 98.907  55.168 55.989 1 72.457  ? 129 3 1
ATOM 1697 O O   . LYS 3xp 3 129 ? 98.678  55.386 57.171 1 78.085  ? 129 3 1
ATOM 1698 C CB  . LYS 3xp 3 129 ? 99.452  57.329 54.837 1 107.371 ? 129 3 1
ATOM 1699 C CG  . LYS 3xp 3 129 ? 98.25   57.293 53.914 1 134.993 ? 129 3 1
ATOM 1700 C CD  . LYS 3xp 3 129 ? 97.674  58.689 53.708 1 175.616 ? 129 3 1
ATOM 1701 C CE  . LYS 3xp 3 129 ? 96.37   58.717 52.964 1 207.091 ? 129 3 1
ATOM 1702 N NZ  . LYS 3xp 3 129 ? 96.531  58.498 51.523 1 216.697 ? 129 3 1
ATOM 1703 N N   . TRP 3xp 3 130 ? 98.223  54.269 55.274 1 66.251  ? 130 3 1
ATOM 1704 C CA  . TRP 3xp 3 130 ? 97.235  53.391 55.885 1 62.772  ? 130 3 1
ATOM 1705 C C   . TRP 3xp 3 130 ? 97.88   52.313 56.764 1 56.445  ? 130 3 1
ATOM 1706 O O   . TRP 3xp 3 130 ? 97.312  51.923 57.781 1 59.024  ? 130 3 1
ATOM 1707 C CB  . TRP 3xp 3 130 ? 96.376  52.728 54.803 1 66.901  ? 130 3 1
ATOM 1708 C CG  . TRP 3xp 3 130 ? 95.442  51.713 55.389 1 68.798  ? 130 3 1
ATOM 1709 C CD1 . TRP 3xp 3 130 ? 94.268  51.986 56.012 1 79.054  ? 130 3 1
ATOM 1710 C CD2 . TRP 3xp 3 130 ? 95.622  50.287 55.468 1 67.378  ? 130 3 1
ATOM 1711 N NE1 . TRP 3xp 3 130 ? 93.69   50.828 56.451 1 83.329  ? 130 3 1
ATOM 1712 C CE2 . TRP 3xp 3 130 ? 94.499  49.773 56.136 1 73.334  ? 130 3 1
ATOM 1713 C CE3 . TRP 3xp 3 130 ? 96.61   49.403 55.044 1 73.379  ? 130 3 1
ATOM 1714 C CZ2 . TRP 3xp 3 130 ? 94.332  48.418 56.385 1 77.34   ? 130 3 1
ATOM 1715 C CZ3 . TRP 3xp 3 130 ? 96.446  48.059 55.293 1 78.182  ? 130 3 1
ATOM 1716 C CH2 . TRP 3xp 3 130 ? 95.323  47.575 55.952 1 77.142  ? 130 3 1
ATOM 1717 N N   . GLU 3xp 3 131 ? 99.029  51.784 56.338 1 51.512  ? 131 3 1
ATOM 1718 C CA  . GLU 3xp 3 131 ? 99.714  50.731 57.062 1 53.452  ? 131 3 1
ATOM 1719 C C   . GLU 3xp 3 131 ? 100.48  51.252 58.267 1 67.145  ? 131 3 1
ATOM 1720 O O   . GLU 3xp 3 131 ? 100.607 50.55  59.263 1 82.013  ? 131 3 1
ATOM 1721 C CB  . GLU 3xp 3 131 ? 100.847 50.126 56.255 1 60.538  ? 131 3 1
ATOM 1722 C CG  . GLU 3xp 3 131 ? 100.384 49.014 55.332 1 75.144  ? 131 3 1
ATOM 1723 C CD  . GLU 3xp 3 131 ? 101.491 48.594 54.37  1 94.255  ? 131 3 1
ATOM 1724 O OE1 . GLU 3xp 3 131 ? 101.856 49.361 53.437 1 89.667  ? 131 3 1
ATOM 1725 O OE2 . GLU 3xp 3 131 ? 102.01  47.47  54.577 1 111.952 ? 131 3 1
ATOM 1726 N N   . THR 3xp 3 132 ? 101.074 52.44  58.158 1 77.127  ? 132 3 1
ATOM 1727 C CA  . THR 3xp 3 132 ? 101.779 53.013 59.292 1 76.538  ? 132 3 1
ATOM 1728 C C   . THR 3xp 3 132 ? 100.781 53.536 60.315 1 66.243  ? 132 3 1
ATOM 1729 O O   . THR 3xp 3 132 ? 101.081 53.529 61.504 1 71.841  ? 132 3 1
ATOM 1730 C CB  . THR 3xp 3 132 ? 102.721 54.101 58.796 1 94.367  ? 132 3 1
ATOM 1731 O OG1 . THR 3xp 3 132 ? 101.914 55.061 58.112 1 94.108  ? 132 3 1
ATOM 1732 C CG2 . THR 3xp 3 132 ? 103.797 53.499 57.908 1 102.361 ? 132 3 1
ATOM 1733 N N   . ALA 3xp 3 133 ? 99.593  53.934 59.851 1 63.211  ? 133 3 1
ATOM 1734 C CA  . ALA 3xp 3 133 ? 98.577  54.48  60.727 1 73.858  ? 133 3 1
ATOM 1735 C C   . ALA 3xp 3 133 ? 98.415  53.59  61.952 1 70.482  ? 133 3 1
ATOM 1736 O O   . ALA 3xp 3 133 ? 98.435  54.081 63.079 1 88.671  ? 133 3 1
ATOM 1737 C CB  . ALA 3xp 3 133 ? 97.255  54.637 59.992 1 90.757  ? 133 3 1
ATOM 1738 N N   . GLN 3xp 3 134 ? 98.253  52.288 61.73  1 58.428  ? 134 3 1
ATOM 1739 C CA  . GLN 3xp 3 134 ? 97.865  51.397 62.809 1 58.911  ? 134 3 1
ATOM 1740 C C   . GLN 3xp 3 134 ? 99.105  50.741 63.408 1 57.902  ? 134 3 1
ATOM 1741 O O   . GLN 3xp 3 134 ? 100.226 51.012 62.962 1 54.699  ? 134 3 1
ATOM 1742 C CB  . GLN 3xp 3 134 ? 96.833  50.402 62.29  1 62.801  ? 134 3 1
ATOM 1743 C CG  . GLN 3xp 3 134 ? 97.405  49.403 61.296 1 67.724  ? 134 3 1
ATOM 1744 C CD  . GLN 3xp 3 134 ? 96.385  48.815 60.344 1 80.295  ? 134 3 1
ATOM 1745 O OE1 . GLN 3xp 3 134 ? 96.245  47.589 60.238 1 73.435  ? 134 3 1
ATOM 1746 N NE2 . GLN 3xp 3 134 ? 95.697  49.684 59.608 1 85.517  ? 134 3 1
ATOM 1747 N N   . ALA 3xp 3 135 ? 98.873  49.908 64.443 1 55.916  ? 135 3 1
ATOM 1748 C CA  . ALA 3xp 3 135 ? 99.922  49.203 65.173 1 52.245  ? 135 3 1
ATOM 1749 C C   . ALA 3xp 3 135 ? 100.531 48.155 64.263 1 60.311  ? 135 3 1
ATOM 1750 O O   . ALA 3xp 3 135 ? 100.269 48.178 63.061 1 82.784  ? 135 3 1
ATOM 1751 C CB  . ALA 3xp 3 135 ? 99.354  48.547 66.392 1 50.453  ? 135 3 1
ATOM 1752 N N   . TYR 3xp 3 136 ? 101.324 47.229 64.805 1 51.449  ? 136 3 1
ATOM 1753 C CA  . TYR 3xp 3 136 ? 101.946 46.258 63.925 1 49.028  ? 136 3 1
ATOM 1754 C C   . TYR 3xp 3 136 ? 101.258 44.919 64.074 1 61.428  ? 136 3 1
ATOM 1755 O O   . TYR 3xp 3 136 ? 100.952 44.28  63.066 1 81.37   ? 136 3 1
ATOM 1756 C CB  . TYR 3xp 3 136 ? 103.428 46.095 64.19  1 42.811  ? 136 3 1
ATOM 1757 C CG  . TYR 3xp 3 136 ? 104.173 45.097 63.325 1 35.837  ? 136 3 1
ATOM 1758 C CD1 . TYR 3xp 3 136 ? 104.939 45.486 62.252 1 33.821  ? 136 3 1
ATOM 1759 C CD2 . TYR 3xp 3 136 ? 104.214 43.762 63.668 1 39.636  ? 136 3 1
ATOM 1760 C CE1 . TYR 3xp 3 136 ? 105.691 44.57  61.528 1 33.029  ? 136 3 1
ATOM 1761 C CE2 . TYR 3xp 3 136 ? 104.954 42.836 62.953 1 36.579  ? 136 3 1
ATOM 1762 C CZ  . TYR 3xp 3 136 ? 105.703 43.23  61.873 1 30.24   ? 136 3 1
ATOM 1763 O OH  . TYR 3xp 3 136 ? 106.401 42.228 61.254 1 25.587  ? 136 3 1
ATOM 1764 N N   . GLU 3xp 3 137 ? 101.03  44.491 65.311 1 61.546  ? 137 3 1
ATOM 1765 C CA  . GLU 3xp 3 137 ? 100.429 43.188 65.475 1 77.348  ? 137 3 1
ATOM 1766 C C   . GLU 3xp 3 137 ? 99.031  43.206 64.864 1 76.814  ? 137 3 1
ATOM 1767 O O   . GLU 3xp 3 137 ? 98.702  42.34  64.051 1 84.704  ? 137 3 1
ATOM 1768 C CB  . GLU 3xp 3 137 ? 100.557 42.739 66.926 1 109.505 ? 137 3 1
ATOM 1769 C CG  . GLU 3xp 3 137 ? 101.93  42.13  67.216 1 142.059 ? 137 3 1
ATOM 1770 C CD  . GLU 3xp 3 137 ? 102.342 41.946 68.678 1 173.778 ? 137 3 1
ATOM 1771 O OE1 . GLU 3xp 3 137 ? 102.314 42.941 69.443 1 183.586 ? 137 3 1
ATOM 1772 O OE2 . GLU 3xp 3 137 ? 102.727 40.81  69.054 1 175.918 ? 137 3 1
ATOM 1773 N N   . LYS 3xp 3 138 ? 98.239  44.232 65.175 1 73.456  ? 138 3 1
ATOM 1774 C CA  . LYS 3xp 3 138 ? 96.88   44.271 64.665 1 73.526  ? 138 3 1
ATOM 1775 C C   . LYS 3xp 3 138 ? 96.879  44.323 63.148 1 63.553  ? 138 3 1
ATOM 1776 O O   . LYS 3xp 3 138 ? 95.928  43.851 62.537 1 69.055  ? 138 3 1
ATOM 1777 C CB  . LYS 3xp 3 138 ? 96.077  45.465 65.16  1 82.837  ? 138 3 1
ATOM 1778 C CG  . LYS 3xp 3 138 ? 96.301  46.737 64.394 1 98.415  ? 138 3 1
ATOM 1779 C CD  . LYS 3xp 3 138 ? 95.646  47.884 65.149 1 140.973 ? 138 3 1
ATOM 1780 C CE  . LYS 3xp 3 138 ? 94.139  47.802 65.215 1 168.327 ? 138 3 1
ATOM 1781 N NZ  . LYS 3xp 3 138 ? 93.497  48.095 63.927 1 176.166 ? 138 3 1
ATOM 1782 N N   . LEU 3xp 3 139 ? 97.948  44.885 62.569 1 60.87   ? 139 3 1
ATOM 1783 C CA  . LEU 3xp 3 139 ? 98.091  44.993 61.126 1 54.548  ? 139 3 1
ATOM 1784 C C   . LEU 3xp 3 139 ? 98.427  43.65  60.493 1 48.786  ? 139 3 1
ATOM 1785 O O   . LEU 3xp 3 139 ? 97.939  43.364 59.402 1 53.24   ? 139 3 1
ATOM 1786 C CB  . LEU 3xp 3 139 ? 99.146  46     60.727 1 50.564  ? 139 3 1
ATOM 1787 C CG  . LEU 3xp 3 139 ? 99.068  46.397 59.257 1 58.623  ? 139 3 1
ATOM 1788 C CD1 . LEU 3xp 3 139 ? 99.522  47.819 59.136 1 67.358  ? 139 3 1
ATOM 1789 C CD2 . LEU 3xp 3 139 ? 99.918  45.512 58.358 1 64.279  ? 139 3 1
ATOM 1790 N N   . LEU 3xp 3 140 ? 99.239  42.833 61.152 1 40.951  ? 140 3 1
ATOM 1791 C CA  . LEU 3xp 3 140 ? 99.386  41.471 60.686 1 47.144  ? 140 3 1
ATOM 1792 C C   . LEU 3xp 3 140 ? 98.1    40.664 60.814 1 55.312  ? 140 3 1
ATOM 1793 O O   . LEU 3xp 3 140 ? 97.871  39.769 59.998 1 54.761  ? 140 3 1
ATOM 1794 C CB  . LEU 3xp 3 140 ? 100.479 40.8   61.478 1 56.843  ? 140 3 1
ATOM 1795 C CG  . LEU 3xp 3 140 ? 101.879 41.309 61.165 1 70.157  ? 140 3 1
ATOM 1796 C CD1 . LEU 3xp 3 140 ? 102.886 40.397 61.858 1 78.867  ? 140 3 1
ATOM 1797 C CD2 . LEU 3xp 3 140 ? 102.104 41.349 59.665 1 76.285  ? 140 3 1
ATOM 1798 N N   . ILE 3xp 3 141 ? 97.288  40.943 61.845 1 55.717  ? 141 3 1
ATOM 1799 C CA  . ILE 3xp 3 141 ? 96.019  40.254 61.997 1 57.998  ? 141 3 1
ATOM 1800 C C   . ILE 3xp 3 141 ? 95.039  40.665 60.91  1 58.113  ? 141 3 1
ATOM 1801 O O   . ILE 3xp 3 141 ? 94.406  39.796 60.323 1 65.577  ? 141 3 1
ATOM 1802 C CB  . ILE 3xp 3 141 ? 95.432  40.494 63.382 1 74.249  ? 141 3 1
ATOM 1803 C CG1 . ILE 3xp 3 141 ? 96.295  39.807 64.425 1 98.806  ? 141 3 1
ATOM 1804 C CG2 . ILE 3xp 3 141 ? 93.986  40.011 63.441 1 87.473  ? 141 3 1
ATOM 1805 C CD1 . ILE 3xp 3 141 ? 96.461  38.307 64.214 1 108.66  ? 141 3 1
ATOM 1806 N N   . SER 3xp 3 142 ? 94.94   41.97  60.64  1 53.97   ? 142 3 1
ATOM 1807 C CA  . SER 3xp 3 142 ? 94.15   42.494 59.535 1 52.492  ? 142 3 1
ATOM 1808 C C   . SER 3xp 3 142 ? 94.438  41.763 58.227 1 51.229  ? 142 3 1
ATOM 1809 O O   . SER 3xp 3 142 ? 93.539  41.179 57.611 1 51.027  ? 142 3 1
ATOM 1810 C CB  . SER 3xp 3 142 ? 94.394  43.95  59.355 1 53.407  ? 142 3 1
ATOM 1811 O OG  . SER 3xp 3 142 ? 94.035  44.657 60.534 1 58.615  ? 142 3 1
ATOM 1812 N N   . LEU 3xp 3 143 ? 95.695  41.796 57.806 1 45.965  ? 143 3 1
ATOM 1813 C CA  . LEU 3xp 3 143 ? 96.035  41.093 56.595 1 52.76   ? 143 3 1
ATOM 1814 C C   . LEU 3xp 3 143 ? 95.626  39.635 56.691 1 51.085  ? 143 3 1
ATOM 1815 O O   . LEU 3xp 3 143 ? 94.959  39.15  55.795 1 55.962  ? 143 3 1
ATOM 1816 C CB  . LEU 3xp 3 143 ? 97.505  41.239 56.255 1 78.371  ? 143 3 1
ATOM 1817 C CG  . LEU 3xp 3 143 ? 97.815  42.371 55.269 1 110.077 ? 143 3 1
ATOM 1818 C CD1 . LEU 3xp 3 143 ? 97.13   43.685 55.683 1 115.201 ? 143 3 1
ATOM 1819 C CD2 . LEU 3xp 3 143 ? 99.334  42.551 55.123 1 116.125 ? 143 3 1
ATOM 1820 N N   . ASN 3xp 3 144 ? 95.983  38.937 57.768 1 57.306  ? 144 3 1
ATOM 1821 C CA  . ASN 3xp 3 144 ? 95.75   37.5   57.815 1 60.964  ? 144 3 1
ATOM 1822 C C   . ASN 3xp 3 144 ? 94.298  37.152 57.557 1 67.521  ? 144 3 1
ATOM 1823 O O   . ASN 3xp 3 144 ? 94.026  36.2   56.832 1 72.737  ? 144 3 1
ATOM 1824 C CB  . ASN 3xp 3 144 ? 96.142  36.887 59.138 1 55.368  ? 144 3 1
ATOM 1825 C CG  . ASN 3xp 3 144 ? 97.615  36.651 59.102 1 63.939  ? 144 3 1
ATOM 1826 O OD1 . ASN 3xp 3 144 ? 98.034  35.685 58.453 1 70.376  ? 144 3 1
ATOM 1827 N ND2 . ASN 3xp 3 144 ? 98.383  37.546 59.715 1 67.119  ? 144 3 1
ATOM 1828 N N   . ARG 3xp 3 145 ? 93.386  37.908 58.175 1 72.115  ? 145 3 1
ATOM 1829 C CA  . ARG 3xp 3 145 ? 91.974  37.571 58.116 1 74.496  ? 145 3 1
ATOM 1830 C C   . ARG 3xp 3 145 ? 91.44   37.899 56.735 1 67.093  ? 145 3 1
ATOM 1831 O O   . ARG 3xp 3 145 ? 90.576  37.186 56.235 1 70.326  ? 145 3 1
ATOM 1832 C CB  . ARG 3xp 3 145 ? 91.108  38.241 59.185 1 76.874  ? 145 3 1
ATOM 1833 C CG  . ARG 3xp 3 145 ? 91.192  39.757 59.22  1 82.636  ? 145 3 1
ATOM 1834 C CD  . ARG 3xp 3 145 ? 90.239  40.323 60.255 1 87.298  ? 145 3 1
ATOM 1835 N NE  . ARG 3xp 3 145 ? 90.308  39.578 61.518 1 85.972  ? 145 3 1
ATOM 1836 C CZ  . ARG 3xp 3 145 ? 89.53   38.553 61.847 1 95.848  ? 145 3 1
ATOM 1837 N NH1 . ARG 3xp 3 145 ? 88.59   38.128 61.019 1 107.823 ? 145 3 1
ATOM 1838 N NH2 . ARG 3xp 3 145 ? 89.686  37.947 63.012 1 103.719 ? 145 3 1
ATOM 1839 N N   . ALA 3xp 3 146 ? 91.974  38.952 56.12  1 60.223  ? 146 3 1
ATOM 1840 C CA  . ALA 3xp 3 146 ? 91.579  39.264 54.757 1 64.067  ? 146 3 1
ATOM 1841 C C   . ALA 3xp 3 146 ? 92.067  38.198 53.759 1 54.21   ? 146 3 1
ATOM 1842 O O   . ALA 3xp 3 146 ? 91.554  38.086 52.653 1 52.308  ? 146 3 1
ATOM 1843 C CB  . ALA 3xp 3 146 ? 92.072  40.647 54.395 1 71.458  ? 146 3 1
ATOM 1844 N N   . VAL 3xp 3 147 ? 93.092  37.428 54.099 1 52.056  ? 147 3 1
ATOM 1845 C CA  . VAL 3xp 3 147 ? 93.508  36.358 53.218 1 56.754  ? 147 3 1
ATOM 1846 C C   . VAL 3xp 3 147 ? 92.638  35.142 53.461 1 66.148  ? 147 3 1
ATOM 1847 O O   . VAL 3xp 3 147 ? 92.389  34.377 52.535 1 73.164  ? 147 3 1
ATOM 1848 C CB  . VAL 3xp 3 147 ? 94.97   35.951 53.426 1 73.78   ? 147 3 1
ATOM 1849 C CG1 . VAL 3xp 3 147 ? 95.269  34.62  52.736 1 66.165  ? 147 3 1
ATOM 1850 C CG2 . VAL 3xp 3 147 ? 95.933  37.069 53.005 1 88.751  ? 147 3 1
ATOM 1851 N N   . LEU 3xp 3 148 ? 92.262  34.925 54.727 1 83.506  ? 148 3 1
ATOM 1852 C CA  . LEU 3xp 3 148 ? 91.478  33.756 55.098 1 89.998  ? 148 3 1
ATOM 1853 C C   . LEU 3xp 3 148 ? 90.081  33.853 54.511 1 92.133  ? 148 3 1
ATOM 1854 O O   . LEU 3xp 3 148 ? 89.645  32.945 53.807 1 98.654  ? 148 3 1
ATOM 1855 C CB  . LEU 3xp 3 148 ? 91.392  33.559 56.605 1 94.275  ? 148 3 1
ATOM 1856 C CG  . LEU 3xp 3 148 ? 92.516  32.714 57.204 1 118.255 ? 148 3 1
ATOM 1857 C CD1 . LEU 3xp 3 148 ? 92.299  32.497 58.699 1 130.348 ? 148 3 1
ATOM 1858 C CD2 . LEU 3xp 3 148 ? 92.641  31.382 56.474 1 122.212 ? 148 3 1
ATOM 1859 N N   . THR 3xp 3 149 ? 89.404  34.968 54.792 1 90.345  ? 149 3 1
ATOM 1860 C CA  . THR 3xp 3 149 ? 88.022  35.137 54.37  1 93.323  ? 149 3 1
ATOM 1861 C C   . THR 3xp 3 149 ? 87.959  35.331 52.855 1 86.063  ? 149 3 1
ATOM 1862 O O   . THR 3xp 3 149 ? 87.371  34.514 52.153 1 96.62   ? 149 3 1
ATOM 1863 C CB  . THR 3xp 3 149 ? 87.373  36.294 55.129 1 103.396 ? 149 3 1
ATOM 1864 O OG1 . THR 3xp 3 149 ? 87.865  37.508 54.57  1 99.099  ? 149 3 1
ATOM 1865 C CG2 . THR 3xp 3 149 ? 87.618  36.197 56.628 1 109.654 ? 149 3 1
ATOM 1866 N N   . GLY 3xp 3 150 ? 88.581  36.398 52.356 1 78.43   ? 150 3 1
ATOM 1867 C CA  . GLY 3xp 3 150 ? 88.629  36.648 50.928 1 73.999  ? 150 3 1
ATOM 1868 C C   . GLY 3xp 3 150 ? 88.583  38.137 50.606 1 75.911  ? 150 3 1
ATOM 1869 O O   . GLY 3xp 3 150 ? 89.098  38.562 49.576 1 85.514  ? 150 3 1
ATOM 1870 N N   . ASP 3xp 3 151 ? 87.978  38.93  51.487 1 79.339  ? 151 3 1
ATOM 1871 C CA  . ASP 3xp 3 151 ? 87.861  40.358 51.254 1 101.106 ? 151 3 1
ATOM 1872 C C   . ASP 3xp 3 151 ? 89.218  41.052 51.381 1 86.194  ? 151 3 1
ATOM 1873 O O   . ASP 3xp 3 151 ? 89.613  41.46  52.471 1 86.535  ? 151 3 1
ATOM 1874 C CB  . ASP 3xp 3 151 ? 86.85   40.969 52.212 1 150.481 ? 151 3 1
ATOM 1875 C CG  . ASP 3xp 3 151 ? 87.061  40.664 53.692 1 191.887 ? 151 3 1
ATOM 1876 O OD1 . ASP 3xp 3 151 ? 87.944  39.834 54.006 1 202.552 ? 151 3 1
ATOM 1877 O OD2 . ASP 3xp 3 151 ? 86.342  41.263 54.528 1 214.158 ? 151 3 1
ATOM 1878 N N   . ILE 3xp 3 152 ? 89.919  41.224 50.257 1 77.881  ? 152 3 1
ATOM 1879 C CA  . ILE 3xp 3 152 ? 91.193  41.927 50.261 1 70.495  ? 152 3 1
ATOM 1880 C C   . ILE 3xp 3 152 ? 90.937  43.395 50.593 1 66.811  ? 152 3 1
ATOM 1881 O O   . ILE 3xp 3 152 ? 89.967  43.968 50.101 1 67.435  ? 152 3 1
ATOM 1882 C CB  . ILE 3xp 3 152 ? 91.907  41.754 48.91  1 66.224  ? 152 3 1
ATOM 1883 C CG1 . ILE 3xp 3 152 ? 92.269  40.288 48.653 1 64.496  ? 152 3 1
ATOM 1884 C CG2 . ILE 3xp 3 152 ? 93.136  42.654 48.796 1 64.582  ? 152 3 1
ATOM 1885 C CD1 . ILE 3xp 3 152 ? 93.222  39.684 49.665 1 61.551  ? 152 3 1
ATOM 1886 N N   . PRO 3xp 3 153 ? 91.781  44.049 51.43  1 63.174  ? 153 3 1
ATOM 1887 C CA  . PRO 3xp 3 153 ? 91.624  45.472 51.697 1 66.098  ? 153 3 1
ATOM 1888 C C   . PRO 3xp 3 153 ? 91.661  46.3   50.419 1 86.542  ? 153 3 1
ATOM 1889 O O   . PRO 3xp 3 153 ? 92.018  45.816 49.343 1 85.448  ? 153 3 1
ATOM 1890 C CB  . PRO 3xp 3 153 ? 92.796  45.856 52.597 1 55.905  ? 153 3 1
ATOM 1891 C CG  . PRO 3xp 3 153 ? 93.256  44.527 53.136 1 58.512  ? 153 3 1
ATOM 1892 C CD  . PRO 3xp 3 153 ? 92.94   43.474 52.128 1 58.569  ? 153 3 1
ATOM 1893 N N   . ASP 3xp 3 154 ? 91.263  47.56  50.546 1 109.212 ? 154 3 1
ATOM 1894 C CA  . ASP 3xp 3 154 ? 91.401  48.483 49.44  1 127.646 ? 154 3 1
ATOM 1895 C C   . ASP 3xp 3 154 ? 92.855  48.935 49.449 1 99.116  ? 154 3 1
ATOM 1896 O O   . ASP 3xp 3 154 ? 93.419  49.2   50.507 1 99.618  ? 154 3 1
ATOM 1897 C CB  . ASP 3xp 3 154 ? 90.382  49.613 49.528 1 183.029 ? 154 3 1
ATOM 1898 C CG  . ASP 3xp 3 154 ? 89.915  50.202 48.198 1 226.942 ? 154 3 1
ATOM 1899 O OD1 . ASP 3xp 3 154 ? 90.121  49.544 47.148 1 241.583 ? 154 3 1
ATOM 1900 O OD2 . ASP 3xp 3 154 ? 89.35   51.322 48.216 1 244.612 ? 154 3 1
ATOM 1901 N N   . GLY 3xp 3 155 ? 93.458  48.983 48.263 1 90.377  ? 155 3 1
ATOM 1902 C CA  . GLY 3xp 3 155 ? 94.816  49.475 48.113 1 86.3    ? 155 3 1
ATOM 1903 C C   . GLY 3xp 3 155 ? 95.749  48.342 47.717 1 73.042  ? 155 3 1
ATOM 1904 O O   . GLY 3xp 3 155 ? 96.811  48.561 47.133 1 70.019  ? 155 3 1
ATOM 1905 N N   . TYR 3xp 3 156 ? 95.304  47.123 48.01  1 65.654  ? 156 3 1
ATOM 1906 C CA  . TYR 3xp 3 156 ? 96.17   45.971 47.888 1 65.662  ? 156 3 1
ATOM 1907 C C   . TYR 3xp 3 156 ? 95.987  45.373 46.511 1 49.613  ? 156 3 1
ATOM 1908 O O   . TYR 3xp 3 156 ? 94.867  45.189 46.049 1 48.386  ? 156 3 1
ATOM 1909 C CB  . TYR 3xp 3 156 ? 95.954  44.946 49.009 1 74.087  ? 156 3 1
ATOM 1910 C CG  . TYR 3xp 3 156 ? 96.957  45.133 50.136 1 65.468  ? 156 3 1
ATOM 1911 C CD1 . TYR 3xp 3 156 ? 97.099  46.365 50.765 1 58.153  ? 156 3 1
ATOM 1912 C CD2 . TYR 3xp 3 156 ? 97.839  44.119 50.465 1 64.812  ? 156 3 1
ATOM 1913 C CE1 . TYR 3xp 3 156 ? 98.06   46.573 51.731 1 57.232  ? 156 3 1
ATOM 1914 C CE2 . TYR 3xp 3 156 ? 98.786  44.307 51.452 1 71.642  ? 156 3 1
ATOM 1915 C CZ  . TYR 3xp 3 156 ? 98.896  45.536 52.079 1 64.709  ? 156 3 1
ATOM 1916 O OH  . TYR 3xp 3 156 ? 99.812  45.77  53.055 1 70.775  ? 156 3 1
ATOM 1917 N N   . GLY 3xp 3 157 ? 97.125  45.076 45.896 1 45.655  ? 157 3 1
ATOM 1918 C CA  . GLY 3xp 3 157 ? 97.151  44.669 44.513 1 47.607  ? 157 3 1
ATOM 1919 C C   . GLY 3xp 3 157 ? 96.972  43.171 44.374 1 41.48   ? 157 3 1
ATOM 1920 O O   . GLY 3xp 3 157 ? 96.285  42.515 45.154 1 36.975  ? 157 3 1
ATOM 1921 N N   . GLU 3xp 3 158 ? 97.564  42.684 43.3   1 41.475  ? 158 3 1
ATOM 1922 C CA  . GLU 3xp 3 158 ? 97.659  41.269 43.086 1 45.723  ? 158 3 1
ATOM 1923 C C   . GLU 3xp 3 158 ? 98.857  41.071 42.167 1 47.679  ? 158 3 1
ATOM 1924 O O   . GLU 3xp 3 158 ? 98.841  41.464 41.007 1 53.795  ? 158 3 1
ATOM 1925 C CB  . GLU 3xp 3 158 ? 96.309  40.782 42.574 1 50.985  ? 158 3 1
ATOM 1926 C CG  . GLU 3xp 3 158 ? 96.204  39.261 42.546 1 62.48   ? 158 3 1
ATOM 1927 C CD  . GLU 3xp 3 158 ? 96.839  38.565 41.331 1 72.483  ? 158 3 1
ATOM 1928 O OE1 . GLU 3xp 3 158 ? 97.679  39.142 40.579 1 62.061  ? 158 3 1
ATOM 1929 O OE2 . GLU 3xp 3 158 ? 96.444  37.39  41.111 1 81.435  ? 158 3 1
ATOM 1930 N N   . VAL 3xp 3 159 ? 99.903  40.461 42.711 1 46.635  ? 159 3 1
ATOM 1931 C CA  . VAL 3xp 3 159 ? 101.153 40.309 42.003 1 43.52   ? 159 3 1
ATOM 1932 C C   . VAL 3xp 3 159 ? 101.46  38.853 41.768 1 40.827  ? 159 3 1
ATOM 1933 O O   . VAL 3xp 3 159 ? 100.78  37.966 42.249 1 46.161  ? 159 3 1
ATOM 1934 C CB  . VAL 3xp 3 159 ? 102.224 40.935 42.886 1 49.842  ? 159 3 1
ATOM 1935 C CG1 . VAL 3xp 3 159 ? 101.865 42.385 43.165 1 61.701  ? 159 3 1
ATOM 1936 C CG2 . VAL 3xp 3 159 ? 102.388 40.18  44.188 1 50.819  ? 159 3 1
ATOM 1937 N N   . LYS 3xp 3 160 ? 102.526 38.615 41.049 1 47.025  ? 160 3 1
ATOM 1938 C CA  . LYS 3xp 3 160 ? 102.865 37.247 40.762 1 61.425  ? 160 3 1
ATOM 1939 C C   . LYS 3xp 3 160 ? 103.343 36.629 42.065 1 61.605  ? 160 3 1
ATOM 1940 O O   . LYS 3xp 3 160 ? 104.083 37.267 42.811 1 59.484  ? 160 3 1
ATOM 1941 C CB  . LYS 3xp 3 160 ? 103.917 37.213 39.652 1 76.588  ? 160 3 1
ATOM 1942 C CG  . LYS 3xp 3 160 ? 104.316 35.823 39.21  1 80.209  ? 160 3 1
ATOM 1943 C CD  . LYS 3xp 3 160 ? 105.534 35.871 38.307 1 85.465  ? 160 3 1
ATOM 1944 C CE  . LYS 3xp 3 160 ? 106.074 34.502 38.098 1 97.778  ? 160 3 1
ATOM 1945 N NZ  . LYS 3xp 3 160 ? 106.581 33.925 39.348 1 105.748 ? 160 3 1
ATOM 1946 N N   . PRO 3xp 3 161 ? 102.91  35.389 42.375 1 70.046  ? 161 3 1
ATOM 1947 C CA  . PRO 3xp 3 161 ? 103.412 34.664 43.529 1 76.345  ? 161 3 1
ATOM 1948 C C   . PRO 3xp 3 161 ? 104.847 34.187 43.345 1 85.649  ? 161 3 1
ATOM 1949 O O   . PRO 3xp 3 161 ? 105.14  33.458 42.393 1 77.307  ? 161 3 1
ATOM 1950 C CB  . PRO 3xp 3 161 ? 102.453 33.493 43.646 1 80.829  ? 161 3 1
ATOM 1951 C CG  . PRO 3xp 3 161 ? 102.017 33.257 42.218 1 81.102  ? 161 3 1
ATOM 1952 C CD  . PRO 3xp 3 161 ? 101.904 34.626 41.627 1 79.599  ? 161 3 1
ATOM 1953 N N   . LEU 3xp 3 162 ? 105.707 34.601 44.288 1 94.654  ? 162 3 1
ATOM 1954 C CA  . LEU 3xp 3 162 ? 107.132 34.336 44.223 1 102.382 ? 162 3 1
ATOM 1955 C C   . LEU 3xp 3 162 ? 107.412 32.926 44.714 1 110.074 ? 162 3 1
ATOM 1956 O O   . LEU 3xp 3 162 ? 106.94  32.548 45.783 1 125.756 ? 162 3 1
ATOM 1957 C CB  . LEU 3xp 3 162 ? 107.885 35.339 45.084 1 102.997 ? 162 3 1
ATOM 1958 C CG  . LEU 3xp 3 162 ? 109.412 35.242 45.028 1 134.478 ? 162 3 1
ATOM 1959 C CD1 . LEU 3xp 3 162 ? 109.962 35.412 43.609 1 154.959 ? 162 3 1
ATOM 1960 C CD2 . LEU 3xp 3 162 ? 110.017 36.285 45.949 1 150.807 ? 162 3 1
ATOM 1961 N N   . SER 3xp 3 163 ? 108.203 32.178 43.942 1 110.778 ? 163 3 1
ATOM 1962 C CA  . SER 3xp 3 163 ? 108.638 30.856 44.353 1 123.976 ? 163 3 1
ATOM 1963 C C   . SER 3xp 3 163 ? 109.69  30.975 45.451 1 126.052 ? 163 3 1
ATOM 1964 O O   . SER 3xp 3 163 ? 110.167 32.071 45.745 1 126.024 ? 163 3 1
ATOM 1965 C CB  . SER 3xp 3 163 ? 109.177 30.083 43.183 1 145.033 ? 163 3 1
ATOM 1966 O OG  . SER 3xp 3 163 ? 110.335 30.714 42.652 1 162.071 ? 163 3 1
ATOM 1967 N N   . ASP 3xp 3 164 ? 110.04  29.826 46.041 1 132.476 ? 164 3 1
ATOM 1968 C CA  . ASP 3xp 3 164 ? 111.105 29.711 47.028 1 145.799 ? 164 3 1
ATOM 1969 C C   . ASP 3xp 3 164 ? 111.175 30.961 47.913 1 137.347 ? 164 3 1
ATOM 1970 O O   . ASP 3xp 3 164 ? 112.186 31.666 47.946 1 119.386 ? 164 3 1
ATOM 1971 C CB  . ASP 3xp 3 164 ? 112.421 29.336 46.359 1 172.808 ? 164 3 1
ATOM 1972 C CG  . ASP 3xp 3 164 ? 113.071 30.397 45.477 1 194.875 ? 164 3 1
ATOM 1973 O OD1 . ASP 3xp 3 164 ? 112.512 31.511 45.361 1 189.534 ? 164 3 1
ATOM 1974 O OD2 . ASP 3xp 3 164 ? 114.15  30.104 44.914 1 214.08  ? 164 3 1
ATOM 1975 N N   . GLY 3xp 3 165 ? 110.072 31.227 48.626 1 141.329 ? 165 3 1
ATOM 1976 C CA  . GLY 3xp 3 165 ? 110.016 32.247 49.663 1 121.392 ? 165 3 1
ATOM 1977 C C   . GLY 3xp 3 165 ? 109.752 31.64  51.043 1 110.243 ? 165 3 1
ATOM 1978 O O   . GLY 3xp 3 165 ? 109.275 32.345 51.929 1 93.566  ? 165 3 1
ATOM 1979 N N   . ILE 3xp 3 166 ? 110.057 30.336 51.201 1 106.16  ? 166 3 1
ATOM 1980 C CA  . ILE 3xp 3 166 ? 110.082 29.651 52.487 1 91.663  ? 166 3 1
ATOM 1981 C C   . ILE 3xp 3 166 ? 111.061 28.476 52.45  1 102.627 ? 166 3 1
ATOM 1982 O O   . ILE 3xp 3 166 ? 111.448 28.012 51.379 1 104.112 ? 166 3 1
ATOM 1983 C CB  . ILE 3xp 3 166 ? 108.684 29.152 52.846 1 82.82   ? 166 3 1
ATOM 1984 C CG1 . ILE 3xp 3 166 ? 108.194 28.131 51.843 1 92.797  ? 166 3 1
ATOM 1985 C CG2 . ILE 3xp 3 166 ? 107.714 30.314 52.964 1 81.854  ? 166 3 1
ATOM 1986 C CD1 . ILE 3xp 3 166 ? 106.919 27.424 52.276 1 102.917 ? 166 3 1
ATOM 1987 N N   . ARG 3xp 3 167 ? 111.423 27.967 53.636 1 115.993 ? 167 3 1
ATOM 1988 C CA  . ARG 3xp 3 167 ? 112.334 26.835 53.74  1 120.45  ? 167 3 1
ATOM 1989 C C   . ARG 3xp 3 167 ? 111.619 25.559 53.291 1 119.443 ? 167 3 1
ATOM 1990 O O   . ARG 3xp 3 167 ? 110.449 25.585 52.91  1 106.912 ? 167 3 1
ATOM 1991 C CB  . ARG 3xp 3 167 ? 112.903 26.745 55.164 1 119.083 ? 167 3 1
ATOM 1992 C CG  . ARG 3xp 3 167 ? 114.099 27.656 55.405 1 127.022 ? 167 3 1
ATOM 1993 C CD  . ARG 3xp 3 167 ? 114.765 27.42  56.766 1 134.92  ? 167 3 1
ATOM 1994 N NE  . ARG 3xp 3 167 ? 115.316 26.064 56.901 1 132.279 ? 167 3 1
ATOM 1995 C CZ  . ARG 3xp 3 167 ? 114.941 25.111 57.758 1 130.561 ? 167 3 1
ATOM 1996 N NH1 . ARG 3xp 3 167 ? 114.026 25.328 58.686 1 134.241 ? 167 3 1
ATOM 1997 N NH2 . ARG 3xp 3 167 ? 115.5   23.916 57.692 1 137.454 ? 167 3 1
ATOM 1998 N N   . LEU 3xp 3 168 ? 112.352 24.442 53.306 1 124.846 ? 168 3 1
ATOM 1999 C CA  . LEU 3xp 3 168 ? 111.762 23.125 53.13  1 133.157 ? 168 3 1
ATOM 2000 C C   . LEU 3xp 3 168 ? 112.372 22.152 54.136 1 156.825 ? 168 3 1
ATOM 2001 O O   . LEU 3xp 3 168 ? 113.4   21.537 53.853 1 165.792 ? 168 3 1
ATOM 2002 C CB  . LEU 3xp 3 168 ? 111.988 22.641 51.705 1 137.518 ? 168 3 1
ATOM 2003 C CG  . LEU 3xp 3 168 ? 110.973 23.113 50.663 1 146.252 ? 168 3 1
ATOM 2004 C CD1 . LEU 3xp 3 168 ? 109.611 22.571 51.027 1 134.976 ? 168 3 1
ATOM 2005 C CD2 . LEU 3xp 3 168 ? 110.93  24.618 50.465 1 151.916 ? 168 3 1
ATOM 2006 N N   . PRO 3xp 3 169 ? 111.75  21.964 55.326 1 152.264 ? 169 3 1
ATOM 2007 C CA  . PRO 3xp 3 169 ? 112.249 21.044 56.334 1 136.344 ? 169 3 1
ATOM 2008 C C   . PRO 3xp 3 169 ? 111.701 19.644 56.098 1 131.078 ? 169 3 1
ATOM 2009 O O   . PRO 3xp 3 169 ? 110.62  19.301 56.58  1 116.346 ? 169 3 1
ATOM 2010 C CB  . PRO 3xp 3 169 ? 111.762 21.669 57.627 1 130.631 ? 169 3 1
ATOM 2011 C CG  . PRO 3xp 3 169 ? 110.45  22.325 57.217 1 130.7   ? 169 3 1
ATOM 2012 C CD  . PRO 3xp 3 169 ? 110.471 22.557 55.737 1 141.613 ? 169 3 1
ATOM 2013 N N   . GLY 3xp 3 170 ? 112.443 18.882 55.289 1 138.926 ? 170 3 1
ATOM 2014 C CA  . GLY 3xp 3 170 ? 112.038 17.551 54.876 1 138.551 ? 170 3 1
ATOM 2015 C C   . GLY 3xp 3 170 ? 111.508 17.56  53.448 1 135.584 ? 170 3 1
ATOM 2016 O O   . GLY 3xp 3 170 ? 111.495 18.599 52.785 1 124.754 ? 170 3 1
ATOM 2017 N N   . GLY 3xp 3 171 ? 111.067 16.383 52.996 1 138.342 ? 171 3 1
ATOM 2018 C CA  . GLY 3xp 3 171 ? 110.705 16.188 51.604 1 148.409 ? 171 3 1
ATOM 2019 C C   . GLY 3xp 3 171 ? 109.304 16.716 51.316 1 143.647 ? 171 3 1
ATOM 2020 O O   . GLY 3xp 3 171 ? 108.338 15.958 51.359 1 145.871 ? 171 3 1
ATOM 2021 N N   . PHE 3xp 3 172 ? 109.213 18.017 51.018 1 134.284 ? 172 3 1
ATOM 2022 C CA  . PHE 3xp 3 172 ? 107.936 18.683 50.826 1 131.503 ? 172 3 1
ATOM 2023 C C   . PHE 3xp 3 172 ? 107.87  19.281 49.426 1 115.548 ? 172 3 1
ATOM 2024 O O   . PHE 3xp 3 172 ? 108.896 19.526 48.802 1 123.689 ? 172 3 1
ATOM 2025 C CB  . PHE 3xp 3 172 ? 107.739 19.77  51.889 1 144.534 ? 172 3 1
ATOM 2026 C CG  . PHE 3xp 3 172 ? 107.209 19.3   53.239 1 136.543 ? 172 3 1
ATOM 2027 C CD1 . PHE 3xp 3 172 ? 107.513 18.039 53.744 1 136.148 ? 172 3 1
ATOM 2028 C CD2 . PHE 3xp 3 172 ? 106.409 20.134 54.005 1 125.157 ? 172 3 1
ATOM 2029 C CE1 . PHE 3xp 3 172 ? 107.026 17.626 54.97  1 122.838 ? 172 3 1
ATOM 2030 C CE2 . PHE 3xp 3 172 ? 105.927 19.716 55.232 1 122.877 ? 172 3 1
ATOM 2031 C CZ  . PHE 3xp 3 172 ? 106.236 18.466 55.71  1 119.412 ? 172 3 1
ATOM 2032 N N   . SER 3xp 3 173 ? 106.644 19.537 48.965 1 112.903 ? 173 3 1
ATOM 2033 C CA  . SER 3xp 3 173 ? 106.403 19.97  47.601 1 119.36  ? 173 3 1
ATOM 2034 C C   . SER 3xp 3 173 ? 105.523 21.211 47.591 1 100.948 ? 173 3 1
ATOM 2035 O O   . SER 3xp 3 173 ? 104.295 21.112 47.573 1 95.326  ? 173 3 1
ATOM 2036 C CB  . SER 3xp 3 173 ? 105.774 18.86  46.792 1 141.259 ? 173 3 1
ATOM 2037 O OG  . SER 3xp 3 173 ? 104.53  18.446 47.344 1 133.622 ? 173 3 1
ATOM 2038 N N   . VAL 3xp 3 174 ? 106.166 22.375 47.539 1 90.995  ? 174 3 1
ATOM 2039 C CA  . VAL 3xp 3 174 ? 105.433 23.624 47.58  1 93.4    ? 174 3 1
ATOM 2040 C C   . VAL 3xp 3 174 ? 104.997 24.01  46.173 1 97.801  ? 174 3 1
ATOM 2041 O O   . VAL 3xp 3 174 ? 105.718 23.761 45.21  1 104.039 ? 174 3 1
ATOM 2042 C CB  . VAL 3xp 3 174 ? 106.286 24.721 48.226 1 87.367  ? 174 3 1
ATOM 2043 C CG1 . VAL 3xp 3 174 ? 105.496 26.018 48.388 1 82.042  ? 174 3 1
ATOM 2044 C CG2 . VAL 3xp 3 174 ? 106.834 24.222 49.553 1 90.652  ? 174 3 1
ATOM 2045 N N   . THR 3xp 3 175 ? 103.808 24.617 46.08  1 97.761  ? 175 3 1
ATOM 2046 C CA  . THR 3xp 3 175 ? 103.271 25.098 44.819 1 100.374 ? 175 3 1
ATOM 2047 C C   . THR 3xp 3 175 ? 102.501 26.382 45.071 1 91.54   ? 175 3 1
ATOM 2048 O O   . THR 3xp 3 175 ? 101.421 26.353 45.651 1 99.6    ? 175 3 1
ATOM 2049 C CB  . THR 3xp 3 175 ? 102.351 24.054 44.201 1 122.937 ? 175 3 1
ATOM 2050 O OG1 . THR 3xp 3 175 ? 101.399 23.789 45.228 1 133.539 ? 175 3 1
ATOM 2051 C CG2 . THR 3xp 3 175 ? 103.086 22.788 43.8   1 136.678 ? 175 3 1
ATOM 2052 N N   . PRO 3xp 3 176 ? 103.036 27.54  44.651 1 88.422  ? 176 3 1
ATOM 2053 C CA  . PRO 3xp 3 176 ? 102.371 28.816 44.88  1 84.946  ? 176 3 1
ATOM 2054 C C   . PRO 3xp 3 176 ? 101.025 28.961 44.171 1 73.205  ? 176 3 1
ATOM 2055 O O   . PRO 3xp 3 176 ? 100.832 28.421 43.087 1 63.693  ? 176 3 1
ATOM 2056 C CB  . PRO 3xp 3 176 ? 103.379 29.84  44.383 1 100.898 ? 176 3 1
ATOM 2057 C CG  . PRO 3xp 3 176 ? 104.7   29.085 44.319 1 108.249 ? 176 3 1
ATOM 2058 C CD  . PRO 3xp 3 176 ? 104.348 27.673 44.008 1 97.713  ? 176 3 1
ATOM 2059 N N   . LEU 3xp 3 177 ? 100.118 29.717 44.821 1 76.936  ? 177 3 1
ATOM 2060 C CA  . LEU 3xp 3 177 ? 98.712  29.856 44.449 1 69.837  ? 177 3 1
ATOM 2061 C C   . LEU 3xp 3 177 ? 98.4    31.292 44.05  1 66.965  ? 177 3 1
ATOM 2062 O O   . LEU 3xp 3 177 ? 97.98   31.54  42.928 1 75.445  ? 177 3 1
ATOM 2063 C CB  . LEU 3xp 3 177 ? 97.793  29.454 45.602 1 62.833  ? 177 3 1
ATOM 2064 C CG  . LEU 3xp 3 177 ? 98.146  28.135 46.286 1 68.089  ? 177 3 1
ATOM 2065 C CD1 . LEU 3xp 3 177 ? 97.084  27.828 47.303 1 73.65   ? 177 3 1
ATOM 2066 C CD2 . LEU 3xp 3 177 ? 98.284  26.997 45.282 1 74.671  ? 177 3 1
ATOM 2067 N N   . LYS 3xp 3 178 ? 98.571  32.228 44.984 1 63.517  ? 178 3 1
ATOM 2068 C CA  . LYS 3xp 3 178 ? 98.186  33.601 44.728 1 62.922  ? 178 3 1
ATOM 2069 C C   . LYS 3xp 3 178 ? 98.754  34.568 45.768 1 60.924  ? 178 3 1
ATOM 2070 O O   . LYS 3xp 3 178 ? 98.871  34.232 46.951 1 60.201  ? 178 3 1
ATOM 2071 C CB  . LYS 3xp 3 178 ? 96.667  33.656 44.813 1 62.436  ? 178 3 1
ATOM 2072 C CG  . LYS 3xp 3 178 ? 96.173  34.884 44.125 1 74.485  ? 178 3 1
ATOM 2073 C CD  . LYS 3xp 3 178 ? 94.697  35.09  44.372 1 97.189  ? 178 3 1
ATOM 2074 C CE  . LYS 3xp 3 178 ? 93.9    33.893 43.937 1 126.379 ? 178 3 1
ATOM 2075 N NZ  . LYS 3xp 3 178 ? 92.452  34.135 44.023 1 138.785 ? 178 3 1
ATOM 2076 N N   . ALA 3xp 3 179 ? 99.042  35.804 45.345 1 45.084  ? 179 3 1
ATOM 2077 C CA  . ALA 3xp 3 179 ? 99.695  36.726 46.249 1 37.288  ? 179 3 1
ATOM 2078 C C   . ALA 3xp 3 179 ? 99.092  38.104 46.131 1 30.7    ? 179 3 1
ATOM 2079 O O   . ALA 3xp 3 179 ? 98.527  38.435 45.109 1 31.818  ? 179 3 1
ATOM 2080 C CB  . ALA 3xp 3 179 ? 101.141 36.775 45.909 1 42.472  ? 179 3 1
ATOM 2081 N N   . TRP 3xp 3 180 ? 99.247  38.889 47.178 1 30.196  ? 180 3 1
ATOM 2082 C CA  . TRP 3xp 3 180 ? 98.737  40.239 47.195 1 37.544  ? 180 3 1
ATOM 2083 C C   . TRP 3xp 3 180 ? 99.802  41.141 47.785 1 42.679  ? 180 3 1
ATOM 2084 O O   . TRP 3xp 3 180 ? 100.464 40.744 48.733 1 51.27   ? 180 3 1
ATOM 2085 C CB  . TRP 3xp 3 180 ? 97.475  40.32  48.059 1 47.902  ? 180 3 1
ATOM 2086 C CG  . TRP 3xp 3 180 ? 96.356  39.39  47.663 1 54.353  ? 180 3 1
ATOM 2087 C CD1 . TRP 3xp 3 180 ? 95.242  39.672 46.925 1 52.371  ? 180 3 1
ATOM 2088 C CD2 . TRP 3xp 3 180 ? 96.266  37.999 48.019 1 54.519  ? 180 3 1
ATOM 2089 N NE1 . TRP 3xp 3 180 ? 94.466  38.555 46.806 1 55.765  ? 180 3 1
ATOM 2090 C CE2 . TRP 3xp 3 180 ? 95.073  37.516 47.462 1 58.953  ? 180 3 1
ATOM 2091 C CE3 . TRP 3xp 3 180 ? 97.086  37.125 48.728 1 55.636  ? 180 3 1
ATOM 2092 C CZ2 . TRP 3xp 3 180 ? 94.685  36.19  47.612 1 68.208  ? 180 3 1
ATOM 2093 C CZ3 . TRP 3xp 3 180 ? 96.712  35.811 48.85  1 56.821  ? 180 3 1
ATOM 2094 C CH2 . TRP 3xp 3 180 ? 95.521  35.354 48.313 1 63.012  ? 180 3 1
ATOM 2095 N N   . ALA 3xp 3 181 ? 99.945  42.363 47.278 1 46.179  ? 181 3 1
ATOM 2096 C CA  . ALA 3xp 3 181 ? 101.092 43.171 47.655 1 46.053  ? 181 3 1
ATOM 2097 C C   . ALA 3xp 3 181 ? 100.795 44.649 47.516 1 52.761  ? 181 3 1
ATOM 2098 O O   . ALA 3xp 3 181 ? 100.197 45.039 46.524 1 62.386  ? 181 3 1
ATOM 2099 C CB  . ALA 3xp 3 181 ? 102.221 42.811 46.741 1 41.144  ? 181 3 1
ATOM 2100 N N   . GLY 3xp 3 182 ? 101.264 45.475 48.454 1 58.24   ? 182 3 1
ATOM 2101 C CA  . GLY 3xp 3 182 ? 101.252 46.906 48.187 1 68.275  ? 182 3 1
ATOM 2102 C C   . GLY 3xp 3 182 ? 102.035 47.742 49.199 1 82.604  ? 182 3 1
ATOM 2103 O O   . GLY 3xp 3 182 ? 101.551 48.001 50.299 1 85.419  ? 182 3 1
ATOM 2104 N N   . ASP 3xp 3 183 ? 103.251 48.152 48.791 1 101.525 ? 183 3 1
ATOM 2105 C CA  . ASP 3xp 3 183 ? 104.087 49.168 49.436 1 103.987 ? 183 3 1
ATOM 2106 C C   . ASP 3xp 3 183 ? 104.805 48.688 50.699 1 91.261  ? 183 3 1
ATOM 2107 O O   . ASP 3xp 3 183 ? 105.758 49.32  51.134 1 100.915 ? 183 3 1
ATOM 2108 C CB  . ASP 3xp 3 183 ? 103.35  50.463 49.747 1 105.372 ? 183 3 1
ATOM 2109 C CG  . ASP 3xp 3 183 ? 104.245 51.7   49.746 1 112.639 ? 183 3 1
ATOM 2110 O OD1 . ASP 3xp 3 183 ? 105.431 51.576 49.358 1 108.856 ? 183 3 1
ATOM 2111 O OD2 . ASP 3xp 3 183 ? 103.753 52.79  50.105 1 120.98  ? 183 3 1
ATOM 2112 N N   . GLN 3xp 3 184 ? 104.373 47.573 51.275 1 86.265  ? 184 3 1
ATOM 2113 C CA  . GLN 3xp 3 184 ? 104.94  47.073 52.514 1 77.957  ? 184 3 1
ATOM 2114 C C   . GLN 3xp 3 184 ? 104.181 45.811 52.886 1 65.731  ? 184 3 1
ATOM 2115 O O   . GLN 3xp 3 184 ? 102.966 45.731 52.721 1 56.211  ? 184 3 1
ATOM 2116 C CB  . GLN 3xp 3 184 ? 104.726 48.042 53.67  1 82.86   ? 184 3 1
ATOM 2117 C CG  . GLN 3xp 3 184 ? 105.871 49.001 53.969 1 85.486  ? 184 3 1
ATOM 2118 C CD  . GLN 3xp 3 184 ? 105.409 50.218 54.749 1 98.545  ? 184 3 1
ATOM 2119 O OE1 . GLN 3xp 3 184 ? 104.256 50.313 55.188 1 111.809 ? 184 3 1
ATOM 2120 N NE2 . GLN 3xp 3 184 ? 106.303 51.179 54.931 1 96.06   ? 184 3 1
ATOM 2121 N N   . LEU 3xp 3 185 ? 104.908 44.825 53.379 1 60.702  ? 185 3 1
ATOM 2122 C CA  . LEU 3xp 3 185 ? 104.27  43.566 53.66  1 61.328  ? 185 3 1
ATOM 2123 C C   . LEU 3xp 3 185 ? 103.49  43.089 52.427 1 47.302  ? 185 3 1
ATOM 2124 O O   . LEU 3xp 3 185 ? 102.296 43.295 52.291 1 53.096  ? 185 3 1
ATOM 2125 C CB  . LEU 3xp 3 185 ? 103.393 43.829 54.881 1 76.928  ? 185 3 1
ATOM 2126 C CG  . LEU 3xp 3 185 ? 104.131 44.15  56.184 1 104.351 ? 185 3 1
ATOM 2127 C CD1 . LEU 3xp 3 185 ? 103.165 44.75  57.209 1 114.717 ? 185 3 1
ATOM 2128 C CD2 . LEU 3xp 3 185 ? 104.806 42.899 56.763 1 114.615 ? 185 3 1
ATOM 2129 N N   . ARG 3xp 3 186 ? 104.187 42.479 51.486 1 34.641  ? 186 3 1
ATOM 2130 C CA  . ARG 3xp 3 186 ? 103.558 41.592 50.537 1 30.114  ? 186 3 1
ATOM 2131 C C   . ARG 3xp 3 186 ? 103.147 40.339 51.261 1 27.989  ? 186 3 1
ATOM 2132 O O   . ARG 3xp 3 186 ? 103.876 39.944 52.15  1 31.273  ? 186 3 1
ATOM 2133 C CB  . ARG 3xp 3 186 ? 104.677 41.146 49.596 1 35.452  ? 186 3 1
ATOM 2134 C CG  . ARG 3xp 3 186 ? 104.431 40.008 48.619 1 35.946  ? 186 3 1
ATOM 2135 C CD  . ARG 3xp 3 186 ? 105.156 40.365 47.319 1 37.492  ? 186 3 1
ATOM 2136 N NE  . ARG 3xp 3 186 ? 106.32  39.517 47.156 1 41.494  ? 186 3 1
ATOM 2137 C CZ  . ARG 3xp 3 186 ? 106.189 38.242 46.853 1 51.351  ? 186 3 1
ATOM 2138 N NH1 . ARG 3xp 3 186 ? 105.049 37.757 46.403 1 47.993  ? 186 3 1
ATOM 2139 N NH2 . ARG 3xp 3 186 ? 107.225 37.436 46.988 1 60.987  ? 186 3 1
ATOM 2140 N N   . ALA 3xp 3 187 ? 102.044 39.707 50.86  1 28.179  ? 187 3 1
ATOM 2141 C CA  . ALA 3xp 3 187 ? 101.555 38.495 51.514 1 30.596  ? 187 3 1
ATOM 2142 C C   . ALA 3xp 3 187 ? 101.274 37.38  50.538 1 27.645  ? 187 3 1
ATOM 2143 O O   . ALA 3xp 3 187 ? 100.61  37.601 49.55  1 32.499  ? 187 3 1
ATOM 2144 C CB  . ALA 3xp 3 187 ? 100.265 38.795 52.214 1 37.917  ? 187 3 1
ATOM 2145 N N   . ASP 3xp 3 188 ? 101.675 36.17  50.844 1 33.127  ? 188 3 1
ATOM 2146 C CA  . ASP 3xp 3 188 ? 101.605 35.141 49.825 1 49.993  ? 188 3 1
ATOM 2147 C C   . ASP 3xp 3 188 ? 100.654 34.053 50.287 1 50.556  ? 188 3 1
ATOM 2148 O O   . ASP 3xp 3 188 ? 99.903  34.27  51.231 1 55.065  ? 188 3 1
ATOM 2149 C CB  . ASP 3xp 3 188 ? 102.989 34.619 49.47  1 78.582  ? 188 3 1
ATOM 2150 C CG  . ASP 3xp 3 188 ? 103.874 35.571 48.664 1 108.902 ? 188 3 1
ATOM 2151 O OD1 . ASP 3xp 3 188 ? 103.504 36.776 48.558 1 112.458 ? 188 3 1
ATOM 2152 O OD2 . ASP 3xp 3 188 ? 104.927 35.1   48.123 1 136.557 ? 188 3 1
ATOM 2153 N N   . ARG 3xp 3 189 ? 100.66  32.918 49.578 1 53.484  ? 189 3 1
ATOM 2154 C CA  . ARG 3xp 3 189 ? 99.934  31.722 49.981 1 55.996  ? 189 3 1
ATOM 2155 C C   . ARG 3xp 3 189 ? 100.456 30.519 49.219 1 61.332  ? 189 3 1
ATOM 2156 O O   . ARG 3xp 3 189 ? 100.51  30.551 47.994 1 64.33   ? 189 3 1
ATOM 2157 C CB  . ARG 3xp 3 189 ? 98.481  31.706 49.522 1 59.676  ? 189 3 1
ATOM 2158 C CG  . ARG 3xp 3 189 ? 97.548  32.45  50.456 1 64.725  ? 189 3 1
ATOM 2159 C CD  . ARG 3xp 3 189 ? 96.102  32.122 50.131 1 66.151  ? 189 3 1
ATOM 2160 N NE  . ARG 3xp 3 189 ? 95.843  30.743 50.543 1 61.334  ? 189 3 1
ATOM 2161 C CZ  . ARG 3xp 3 189 ? 95.073  30.414 51.55  1 56.916  ? 189 3 1
ATOM 2162 N NH1 . ARG 3xp 3 189 ? 94.308  31.331 52.14  1 51.378  ? 189 3 1
ATOM 2163 N NH2 . ARG 3xp 3 189 ? 95.079  29.149 51.936 1 57.298  ? 189 3 1
ATOM 2164 N N   . TYR 3xp 3 190 ? 100.794 29.449 49.934 1 64.87   ? 190 3 1
ATOM 2165 C CA  . TYR 3xp 3 190 ? 101.511 28.354 49.303 1 70.587  ? 190 3 1
ATOM 2166 C C   . TYR 3xp 3 190 ? 100.644 27.096 49.296 1 76.109  ? 190 3 1
ATOM 2167 O O   . TYR 3xp 3 190 ? 99.432  27.164 49.107 1 70.743  ? 190 3 1
ATOM 2168 C CB  . TYR 3xp 3 190 ? 102.854 28.242 50.029 1 71.633  ? 190 3 1
ATOM 2169 C CG  . TYR 3xp 3 190 ? 103.813 29.377 49.722 1 73.152  ? 190 3 1
ATOM 2170 C CD1 . TYR 3xp 3 190 ? 104.631 29.321 48.609 1 78.278  ? 190 3 1
ATOM 2171 C CD2 . TYR 3xp 3 190 ? 103.895 30.497 50.541 1 77.892  ? 190 3 1
ATOM 2172 C CE1 . TYR 3xp 3 190 ? 105.508 30.349 48.312 1 89.208  ? 190 3 1
ATOM 2173 C CE2 . TYR 3xp 3 190 ? 104.777 31.525 50.262 1 83.014  ? 190 3 1
ATOM 2174 C CZ  . TYR 3xp 3 190 ? 105.586 31.45  49.141 1 89.143  ? 190 3 1
ATOM 2175 O OH  . TYR 3xp 3 190 ? 106.467 32.444 48.822 1 98.481  ? 190 3 1
ATOM 2176 N N   . GLU 3xp 3 191 ? 101.309 25.943 49.401 1 90.701  ? 191 3 1
ATOM 2177 C CA  . GLU 3xp 3 191 ? 100.689 24.695 49.807 1 92.26   ? 191 3 1
ATOM 2178 C C   . GLU 3xp 3 191 ? 101.785 23.702 50.221 1 110.444 ? 191 3 1
ATOM 2179 O O   . GLU 3xp 3 191 ? 102.715 23.471 49.452 1 137.838 ? 191 3 1
ATOM 2180 C CB  . GLU 3xp 3 191 ? 99.85   24.167 48.65  1 75.93   ? 191 3 1
ATOM 2181 C CG  . GLU 3xp 3 191 ? 99.716  22.655 48.734 1 89.17   ? 191 3 1
ATOM 2182 C CD  . GLU 3xp 3 191 ? 98.814  22.052 47.693 1 120.701 ? 191 3 1
ATOM 2183 O OE1 . GLU 3xp 3 191 ? 98.149  22.84  46.987 1 148.311 ? 191 3 1
ATOM 2184 O OE2 . GLU 3xp 3 191 ? 98.777  20.804 47.592 1 133.48  ? 191 3 1
ATOM 2185 N N   . LEU 3xp 3 192 ? 101.67  23.094 51.413 1 98.894  ? 192 3 1
ATOM 2186 C CA  . LEU 3xp 3 192 ? 102.643 22.117 51.882 1 96.822  ? 192 3 1
ATOM 2187 C C   . LEU 3xp 3 192 ? 102.111 20.703 51.709 1 104.666 ? 192 3 1
ATOM 2188 O O   . LEU 3xp 3 192 ? 101.001 20.409 52.145 1 112.071 ? 192 3 1
ATOM 2189 C CB  . LEU 3xp 3 192 ? 102.93  22.378 53.352 1 116.072 ? 192 3 1
ATOM 2190 C CG  . LEU 3xp 3 192 ? 103.618 23.707 53.662 1 151.054 ? 192 3 1
ATOM 2191 C CD1 . LEU 3xp 3 192 ? 103.744 23.901 55.164 1 158.596 ? 192 3 1
ATOM 2192 C CD2 . LEU 3xp 3 192 ? 104.985 23.772 52.998 1 167.079 ? 192 3 1
ATOM 2193 N N   . ARG 3xp 3 193 ? 102.937 19.822 51.132 1 118.662 ? 193 3 1
ATOM 2194 C CA  . ARG 3xp 3 193 ? 102.542 18.447 50.862 1 131.144 ? 193 3 1
ATOM 2195 C C   . ARG 3xp 3 193 ? 103.59  17.475 51.394 1 144.984 ? 193 3 1
ATOM 2196 O O   . ARG 3xp 3 193 ? 104.761 17.577 51.034 1 159.142 ? 193 3 1
ATOM 2197 C CB  . ARG 3xp 3 193 ? 102.417 18.185 49.359 1 126.447 ? 193 3 1
ATOM 2198 C CG  . ARG 3xp 3 193 ? 101.398 19.054 48.637 1 127.851 ? 193 3 1
ATOM 2199 C CD  . ARG 3xp 3 193 ? 101.123 18.506 47.249 1 133.545 ? 193 3 1
ATOM 2200 N NE  . ARG 3xp 3 193 ? 100.853 17.062 47.299 1 125.606 ? 193 3 1
ATOM 2201 C CZ  . ARG 3xp 3 193 ? 99.653  16.482 47.321 1 114.533 ? 193 3 1
ATOM 2202 N NH1 . ARG 3xp 3 193 ? 98.538  17.199 47.235 1 105.354 ? 193 3 1
ATOM 2203 N NH2 . ARG 3xp 3 193 ? 99.581  15.168 47.439 1 111.942 ? 193 3 1
ATOM 2204 N N   . ASN 3xp 3 194 ? 103.151 16.505 52.208 1 141.052 ? 194 3 1
ATOM 2205 C CA  . ASN 3xp 3 194 ? 104.049 15.489 52.732 1 142.721 ? 194 3 1
ATOM 2206 C C   . ASN 3xp 3 194 ? 104.28  14.422 51.659 1 154.83  ? 194 3 1
ATOM 2207 O O   . ASN 3xp 3 194 ? 103.402 13.6   51.38  1 148.469 ? 194 3 1
ATOM 2208 C CB  . ASN 3xp 3 194 ? 103.533 14.92  54.05  1 134.159 ? 194 3 1
ATOM 2209 C CG  . ASN 3xp 3 194 ? 104.609 14.231 54.864 1 141.829 ? 194 3 1
ATOM 2210 O OD1 . ASN 3xp 3 194 ? 105.742 14.723 54.952 1 141.437 ? 194 3 1
ATOM 2211 N ND2 . ASN 3xp 3 194 ? 104.285 13.098 55.477 1 135.967 ? 194 3 1
ATOM 2212 N N   . ALA 3xp 3 195 ? 105.483 14.451 51.068 1 148.009 ? 195 3 1
ATOM 2213 C CA  . ALA 3xp 3 195 ? 105.899 13.465 50.086 1 136.168 ? 195 3 1
ATOM 2214 C C   . ALA 3xp 3 195 ? 106.349 12.174 50.771 1 129.512 ? 195 3 1
ATOM 2215 O O   . ALA 3xp 3 195 ? 106.46  11.14  50.12  1 136.027 ? 195 3 1
ATOM 2216 C CB  . ALA 3xp 3 195 ? 106.995 14.053 49.22  1 140.519 ? 195 3 1
ATOM 2217 N N   . ASN 3xp 3 196 ? 106.584 12.232 52.088 1 140.99  ? 196 3 1
ATOM 2218 C CA  . ASN 3xp 3 196 ? 107.139 11.119 52.845 1 152.015 ? 196 3 1
ATOM 2219 C C   . ASN 3xp 3 196 ? 106.039 10.074 53.056 1 160.833 ? 196 3 1
ATOM 2220 O O   . ASN 3xp 3 196 ? 104.994 10.126 52.4   1 148.479 ? 196 3 1
ATOM 2221 C CB  . ASN 3xp 3 196 ? 107.774 11.636 54.137 1 149.306 ? 196 3 1
ATOM 2222 C CG  . ASN 3xp 3 196 ? 108.87  10.736 54.654 1 148.094 ? 196 3 1
ATOM 2223 O OD1 . ASN 3xp 3 196 ? 108.634 9.55   54.909 1 140.127 ? 196 3 1
ATOM 2224 N ND2 . ASN 3xp 3 196 ? 110.071 11.275 54.809 1 153.94  ? 196 3 1
ATOM 2225 N N   . THR 3xp 3 197 ? 106.282 9.132  53.982 1 156.967 ? 197 3 1
ATOM 2226 C CA  . THR 3xp 3 197 ? 105.366 8.031  54.245 1 152.451 ? 197 3 1
ATOM 2227 C C   . THR 3xp 3 197 ? 104.593 8.256  55.548 1 148.788 ? 197 3 1
ATOM 2228 O O   . THR 3xp 3 197 ? 103.371 8.112  55.562 1 140.609 ? 197 3 1
ATOM 2229 C CB  . THR 3xp 3 197 ? 106.168 6.73   54.245 1 159.979 ? 197 3 1
ATOM 2230 O OG1 . THR 3xp 3 197 ? 107.277 6.958  55.109 1 143.465 ? 197 3 1
ATOM 2231 C CG2 . THR 3xp 3 197 ? 106.672 6.37   52.856 1 178.9   ? 197 3 1
ATOM 2232 N N   . TRP 3xp 3 198 ? 105.292 8.65   56.623 1 154.929 ? 198 3 1
ATOM 2233 C CA  . TRP 3xp 3 198 ? 104.703 8.715  57.957 1 149.155 ? 198 3 1
ATOM 2234 C C   . TRP 3xp 3 198 ? 104.111 10.104 58.227 1 152.915 ? 198 3 1
ATOM 2235 O O   . TRP 3xp 3 198 ? 103.845 10.863 57.29  1 139.274 ? 198 3 1
ATOM 2236 C CB  . TRP 3xp 3 198 ? 105.738 8.286  59.018 1 144.245 ? 198 3 1
ATOM 2237 C CG  . TRP 3xp 3 198 ? 107.009 9.101  59.064 1 140.128 ? 198 3 1
ATOM 2238 C CD1 . TRP 3xp 3 198 ? 107.233 10.255 59.757 1 124.17  ? 198 3 1
ATOM 2239 C CD2 . TRP 3xp 3 198 ? 108.248 8.805  58.382 1 141.537 ? 198 3 1
ATOM 2240 N NE1 . TRP 3xp 3 198 ? 108.509 10.704 59.544 1 120.2   ? 198 3 1
ATOM 2241 C CE2 . TRP 3xp 3 198 ? 109.156 9.835  58.708 1 127.705 ? 198 3 1
ATOM 2242 C CE3 . TRP 3xp 3 198 ? 108.668 7.78   57.525 1 150.411 ? 198 3 1
ATOM 2243 C CZ2 . TRP 3xp 3 198 ? 110.455 9.862  58.21  1 146.52  ? 198 3 1
ATOM 2244 C CZ3 . TRP 3xp 3 198 ? 109.954 7.807  57.033 1 155.016 ? 198 3 1
ATOM 2245 C CH2 . TRP 3xp 3 198 ? 110.833 8.836  57.373 1 159.842 ? 198 3 1
ATOM 2246 N N   . GLY 3xp 3 199 ? 103.84  10.39  59.513 1 155.484 ? 199 3 1
ATOM 2247 C CA  . GLY 3xp 3 199 ? 103.394 11.7   59.972 1 155.506 ? 199 3 1
ATOM 2248 C C   . GLY 3xp 3 199 ? 104.474 12.413 60.788 1 151.641 ? 199 3 1
ATOM 2249 O O   . GLY 3xp 3 199 ? 105.053 11.827 61.7   1 147.249 ? 199 3 1
ATOM 2250 N N   . VAL 3xp 3 200 ? 104.72  13.688 60.455 1 153.374 ? 200 3 1
ATOM 2251 C CA  . VAL 3xp 3 200 ? 105.82  14.462 61.016 1 146.924 ? 200 3 1
ATOM 2252 C C   . VAL 3xp 3 200 ? 105.241 15.577 61.887 1 148.624 ? 200 3 1
ATOM 2253 O O   . VAL 3xp 3 200 ? 104.025 15.708 61.989 1 152.603 ? 200 3 1
ATOM 2254 C CB  . VAL 3xp 3 200 ? 106.708 15.02  59.884 1 135.599 ? 200 3 1
ATOM 2255 C CG1 . VAL 3xp 3 200 ? 107.216 13.914 58.959 1 136.984 ? 200 3 1
ATOM 2256 C CG2 . VAL 3xp 3 200 ? 106.003 16.108 59.08  1 115.429 ? 200 3 1
ATOM 2257 N N   . ALA 3xp 3 201 ? 106.116 16.373 62.516 1 148.394 ? 201 3 1
ATOM 2258 C CA  . ALA 3xp 3 201 ? 105.692 17.535 63.287 1 152.812 ? 201 3 1
ATOM 2259 C C   . ALA 3xp 3 201 ? 105.845 18.797 62.439 1 173.774 ? 201 3 1
ATOM 2260 O O   . ALA 3xp 3 201 ? 106.867 18.975 61.776 1 187.702 ? 201 3 1
ATOM 2261 C CB  . ALA 3xp 3 201 ? 106.499 17.636 64.56  1 154.578 ? 201 3 1
ATOM 2262 N N   . LEU 3xp 3 202 ? 104.823 19.664 62.465 1 175.108 ? 202 3 1
ATOM 2263 C CA  . LEU 3xp 3 202 ? 104.809 20.898 61.685 1 155.559 ? 202 3 1
ATOM 2264 C C   . LEU 3xp 3 202 ? 104.913 22.083 62.636 1 159.826 ? 202 3 1
ATOM 2265 O O   . LEU 3xp 3 202 ? 103.904 22.674 63.021 1 164.725 ? 202 3 1
ATOM 2266 C CB  . LEU 3xp 3 202 ? 103.542 21.005 60.838 1 128.896 ? 202 3 1
ATOM 2267 C CG  . LEU 3xp 3 202 ? 103.114 19.707 60.155 1 130.102 ? 202 3 1
ATOM 2268 C CD1 . LEU 3xp 3 202 ? 101.81  19.912 59.419 1 131.698 ? 202 3 1
ATOM 2269 C CD2 . LEU 3xp 3 202 ? 104.209 19.192 59.238 1 131.417 ? 202 3 1
ATOM 2270 N N   . ARG 3xp 3 203 ? 106.149 22.419 63.005 1 146.24  ? 203 3 1
ATOM 2271 C CA  . ARG 3xp 3 203 ? 106.399 23.566 63.859 1 135.329 ? 203 3 1
ATOM 2272 C C   . ARG 3xp 3 203 ? 106.445 24.769 62.914 1 127.914 ? 203 3 1
ATOM 2273 O O   . ARG 3xp 3 203 ? 106.935 24.655 61.789 1 121.805 ? 203 3 1
ATOM 2274 C CB  . ARG 3xp 3 203 ? 107.655 23.303 64.709 1 137.576 ? 203 3 1
ATOM 2275 C CG  . ARG 3xp 3 203 ? 107.866 21.866 65.188 1 131.317 ? 203 3 1
ATOM 2276 C CD  . ARG 3xp 3 203 ? 109.185 21.609 65.929 1 120.52  ? 203 3 1
ATOM 2277 N NE  . ARG 3xp 3 203 ? 110.335 22.25  65.278 1 123.516 ? 203 3 1
ATOM 2278 C CZ  . ARG 3xp 3 203 ? 111.041 23.278 65.758 1 129.836 ? 203 3 1
ATOM 2279 N NH1 . ARG 3xp 3 203 ? 110.81  23.733 66.977 1 130.545 ? 203 3 1
ATOM 2280 N NH2 . ARG 3xp 3 203 ? 111.991 23.846 65.026 1 130.037 ? 203 3 1
ATOM 2281 N N   . GLU 3xp 3 204 ? 105.897 25.908 63.354 1 112.569 ? 204 3 1
ATOM 2282 C CA  . GLU 3xp 3 204 ? 105.633 27.034 62.463 1 99.785  ? 204 3 1
ATOM 2283 C C   . GLU 3xp 3 204 ? 106.897 27.831 62.148 1 83.802  ? 204 3 1
ATOM 2284 O O   . GLU 3xp 3 204 ? 106.899 28.623 61.212 1 64.099  ? 204 3 1
ATOM 2285 C CB  . GLU 3xp 3 204 ? 104.64  28.004 63.098 1 110.407 ? 204 3 1
ATOM 2286 C CG  . GLU 3xp 3 204 ? 103.366 27.343 63.618 1 121.209 ? 204 3 1
ATOM 2287 C CD  . GLU 3xp 3 204 ? 102.459 28.359 64.291 1 137.2   ? 204 3 1
ATOM 2288 O OE1 . GLU 3xp 3 204 ? 102.803 29.565 64.198 1 147.288 ? 204 3 1
ATOM 2289 O OE2 . GLU 3xp 3 204 ? 101.433 27.977 64.902 1 147.653 ? 204 3 1
ATOM 2290 N N   . GLN 3xp 3 205 ? 107.941 27.638 62.965 1 96.148  ? 205 3 1
ATOM 2291 C CA  . GLN 3xp 3 205 ? 109.183 28.389 62.87  1 97.552  ? 205 3 1
ATOM 2292 C C   . GLN 3xp 3 205 ? 110.171 27.656 61.962 1 75.683  ? 205 3 1
ATOM 2293 O O   . GLN 3xp 3 205 ? 111.25  28.166 61.682 1 76.506  ? 205 3 1
ATOM 2294 C CB  . GLN 3xp 3 205 ? 109.794 28.665 64.254 1 116.399 ? 205 3 1
ATOM 2295 C CG  . GLN 3xp 3 205 ? 110.12  27.435 65.108 1 120.047 ? 205 3 1
ATOM 2296 C CD  . GLN 3xp 3 205 ? 109.089 27.138 66.178 1 107.716 ? 205 3 1
ATOM 2297 O OE1 . GLN 3xp 3 205 ? 108.026 27.767 66.256 1 102.02  ? 205 3 1
ATOM 2298 N NE2 . GLN 3xp 3 205 ? 109.416 26.187 67.04  1 106.76  ? 205 3 1
ATOM 2299 N N   . ASP 3xp 3 206 ? 109.825 26.454 61.515 1 66.984  ? 206 3 1
ATOM 2300 C CA  . ASP 3xp 3 206 ? 110.677 25.804 60.548 1 75.204  ? 206 3 1
ATOM 2301 C C   . ASP 3xp 3 206 ? 110.677 26.618 59.264 1 96.478  ? 206 3 1
ATOM 2302 O O   . ASP 3xp 3 206 ? 111.733 26.828 58.678 1 142.118 ? 206 3 1
ATOM 2303 C CB  . ASP 3xp 3 206 ? 110.213 24.41  60.189 1 80.624  ? 206 3 1
ATOM 2304 C CG  . ASP 3xp 3 206 ? 110.019 23.472 61.358 1 94.329  ? 206 3 1
ATOM 2305 O OD1 . ASP 3xp 3 206 ? 110.917 23.463 62.23  1 114.806 ? 206 3 1
ATOM 2306 O OD2 . ASP 3xp 3 206 ? 108.991 22.747 61.352 1 93.498  ? 206 3 1
ATOM 2307 N N   . PHE 3xp 3 207 ? 109.499 27.07  58.818 1 85.969  ? 207 3 1
ATOM 2308 C CA  . PHE 3xp 3 207 ? 109.396 27.724 57.522 1 78.366  ? 207 3 1
ATOM 2309 C C   . PHE 3xp 3 207 ? 109.693 29.204 57.686 1 76.093  ? 207 3 1
ATOM 2310 O O   . PHE 3xp 3 207 ? 108.861 30.056 57.393 1 89.637  ? 207 3 1
ATOM 2311 C CB  . PHE 3xp 3 207 ? 108.01  27.572 56.901 1 76.236  ? 207 3 1
ATOM 2312 C CG  . PHE 3xp 3 207 ? 107.55  26.143 57.002 1 69.875  ? 207 3 1
ATOM 2313 C CD1 . PHE 3xp 3 207 ? 108.114 25.172 56.191 1 70.501  ? 207 3 1
ATOM 2314 C CD2 . PHE 3xp 3 207 ? 106.618 25.781 57.955 1 72.933  ? 207 3 1
ATOM 2315 C CE1 . PHE 3xp 3 207 ? 107.718 23.857 56.3   1 79.945  ? 207 3 1
ATOM 2316 C CE2 . PHE 3xp 3 207 ? 106.229 24.465 58.065 1 88.481  ? 207 3 1
ATOM 2317 C CZ  . PHE 3xp 3 207 ? 106.773 23.507 57.233 1 94.132  ? 207 3 1
ATOM 2318 N N   . TRP 3xp 3 208 ? 110.888 29.504 58.16  1 68.404  ? 208 3 1
ATOM 2319 C CA  . TRP 3xp 3 208 ? 111.266 30.879 58.348 1 65.65   ? 208 3 1
ATOM 2320 C C   . TRP 3xp 3 208 ? 112.453 31.16  57.451 1 76.204  ? 208 3 1
ATOM 2321 O O   . TRP 3xp 3 208 ? 113.2   30.261 57.074 1 79.474  ? 208 3 1
ATOM 2322 C CB  . TRP 3xp 3 208 ? 111.584 31.152 59.817 1 66.561  ? 208 3 1
ATOM 2323 C CG  . TRP 3xp 3 208 ? 111.901 32.594 60.043 1 66.002  ? 208 3 1
ATOM 2324 C CD1 . TRP 3xp 3 208 ? 111.053 33.653 59.965 1 64.522  ? 208 3 1
ATOM 2325 C CD2 . TRP 3xp 3 208 ? 113.195 33.126 60.34  1 72.871  ? 208 3 1
ATOM 2326 N NE1 . TRP 3xp 3 208 ? 111.722 34.813 60.218 1 63.802  ? 208 3 1
ATOM 2327 C CE2 . TRP 3xp 3 208 ? 113.036 34.519 60.444 1 72.871  ? 208 3 1
ATOM 2328 C CE3 . TRP 3xp 3 208 ? 114.458 32.558 60.519 1 91.743  ? 208 3 1
ATOM 2329 C CZ2 . TRP 3xp 3 208 ? 114.105 35.358 60.725 1 100.695 ? 208 3 1
ATOM 2330 C CZ3 . TRP 3xp 3 208 ? 115.52  33.39  60.784 1 110.829 ? 208 3 1
ATOM 2331 C CH2 . TRP 3xp 3 208 ? 115.341 34.771 60.887 1 117.838 ? 208 3 1
ATOM 2332 N N   . LYS 3xp 3 209 ? 112.57  32.421 57.072 1 95.44   ? 209 3 1
ATOM 2333 C CA  . LYS 3xp 3 209 ? 113.719 32.891 56.333 1 115.235 ? 209 3 1
ATOM 2334 C C   . LYS 3xp 3 209 ? 114.103 34.22  56.955 1 118.067 ? 209 3 1
ATOM 2335 O O   . LYS 3xp 3 209 ? 113.438 34.726 57.855 1 127.264 ? 209 3 1
ATOM 2336 C CB  . LYS 3xp 3 209 ? 113.363 33.033 54.847 1 117.066 ? 209 3 1
ATOM 2337 C CG  . LYS 3xp 3 209 ? 113.307 31.723 54.095 1 117.538 ? 209 3 1
ATOM 2338 C CD  . LYS 3xp 3 209 ? 114.55  31.403 53.281 1 116.798 ? 209 3 1
ATOM 2339 C CE  . LYS 3xp 3 209 ? 114.289 30.293 52.297 1 112.161 ? 209 3 1
ATOM 2340 N NZ  . LYS 3xp 3 209 ? 113.332 30.669 51.249 1 102.108 ? 209 3 1
ATOM 2341 N N   . PRO 3xp 3 210 ? 115.201 34.815 56.498 1 95.354  ? 210 3 1
ATOM 2342 C CA  . PRO 3xp 3 210 ? 115.378 36.238 56.668 1 86.728  ? 210 3 1
ATOM 2343 C C   . PRO 3xp 3 210 ? 114.438 36.947 55.699 1 79.38   ? 210 3 1
ATOM 2344 O O   . PRO 3xp 3 210 ? 114.539 36.736 54.486 1 72.646  ? 210 3 1
ATOM 2345 C CB  . PRO 3xp 3 210 ? 116.868 36.395 56.398 1 113.432 ? 210 3 1
ATOM 2346 C CG  . PRO 3xp 3 210 ? 117.424 34.968 56.31  1 117.728 ? 210 3 1
ATOM 2347 C CD  . PRO 3xp 3 210 ? 116.306 34.152 55.807 1 100.847 ? 210 3 1
ATOM 2348 N N   . GLY 3xp 3 211 ? 113.429 37.652 56.234 1 77.029  ? 211 3 1
ATOM 2349 C CA  . GLY 3xp 3 211 ? 112.545 38.474 55.409 1 73.524  ? 211 3 1
ATOM 2350 C C   . GLY 3xp 3 211 ? 111.048 38.235 55.649 1 72.104  ? 211 3 1
ATOM 2351 O O   . GLY 3xp 3 211 ? 110.23  39.117 55.356 1 65.058  ? 211 3 1
ATOM 2352 N N   . VAL 3xp 3 212 ? 110.714 37.055 56.216 1 61.352  ? 212 3 1
ATOM 2353 C CA  . VAL 3xp 3 212 ? 109.367 36.654 56.614 1 42.406  ? 212 3 1
ATOM 2354 C C   . VAL 3xp 3 212 ? 108.994 37.222 57.973 1 41.256  ? 212 3 1
ATOM 2355 O O   . VAL 3xp 3 212 ? 109.779 37.15  58.906 1 49.667  ? 212 3 1
ATOM 2356 C CB  . VAL 3xp 3 212 ? 109.337 35.137 56.729 1 35.705  ? 212 3 1
ATOM 2357 C CG1 . VAL 3xp 3 212 ? 107.933 34.709 57.086 1 35.77   ? 212 3 1
ATOM 2358 C CG2 . VAL 3xp 3 212 ? 109.853 34.49  55.452 1 36.755  ? 212 3 1
ATOM 2359 N N   . ARG 3xp 3 213 ? 107.789 37.75  58.103 1 38.082  ? 213 3 1
ATOM 2360 C CA  . ARG 3xp 3 213 ? 107.435 38.444 59.322 1 38.521  ? 213 3 1
ATOM 2361 C C   . ARG 3xp 3 213 ? 106.338 37.708 60.058 1 39.464  ? 213 3 1
ATOM 2362 O O   . ARG 3xp 3 213 ? 106.066 38.091 61.187 1 49.194  ? 213 3 1
ATOM 2363 C CB  . ARG 3xp 3 213 ? 106.788 39.797 59.065 1 46.144  ? 213 3 1
ATOM 2364 C CG  . ARG 3xp 3 213 ? 107.575 40.662 58.096 1 54.291  ? 213 3 1
ATOM 2365 C CD  . ARG 3xp 3 213 ? 108.706 41.349 58.797 1 62.35   ? 213 3 1
ATOM 2366 N NE  . ARG 3xp 3 213 ? 109.11  42.489 57.967 1 62.698  ? 213 3 1
ATOM 2367 C CZ  . ARG 3xp 3 213 ? 108.873 43.776 58.231 1 66.66   ? 213 3 1
ATOM 2368 N NH1 . ARG 3xp 3 213 ? 108.257 44.173 59.333 1 61.09   ? 213 3 1
ATOM 2369 N NH2 . ARG 3xp 3 213 ? 109.281 44.694 57.375 1 79.512  ? 213 3 1
ATOM 2370 N N   . ALA 3xp 3 214 ? 105.686 36.719 59.419 1 35.674  ? 214 3 1
ATOM 2371 C CA  . ALA 3xp 3 214 ? 104.657 35.934 60.091 1 34.97   ? 214 3 1
ATOM 2372 C C   . ALA 3xp 3 214 ? 104.439 34.599 59.407 1 30.597  ? 214 3 1
ATOM 2373 O O   . ALA 3xp 3 214 ? 104.818 34.44  58.27  1 35.695  ? 214 3 1
ATOM 2374 C CB  . ALA 3xp 3 214 ? 103.367 36.711 60.141 1 36.813  ? 214 3 1
ATOM 2375 N N   . VAL 3xp 3 215 ? 103.812 33.661 60.096 1 30.745  ? 215 3 1
ATOM 2376 C CA  . VAL 3xp 3 215 ? 103.374 32.431 59.471 1 34.103  ? 215 3 1
ATOM 2377 C C   . VAL 3xp 3 215 ? 102.079 31.984 60.133 1 47.312  ? 215 3 1
ATOM 2378 O O   . VAL 3xp 3 215 ? 101.835 32.285 61.31  1 58.119  ? 215 3 1
ATOM 2379 C CB  . VAL 3xp 3 215 ? 104.443 31.356 59.634 1 33.529  ? 215 3 1
ATOM 2380 C CG1 . VAL 3xp 3 215 ? 103.933 29.995 59.216 1 35.196  ? 215 3 1
ATOM 2381 C CG2 . VAL 3xp 3 215 ? 105.702 31.725 58.882 1 35.522  ? 215 3 1
ATOM 2382 N N   . MET 3xp 3 216 ? 101.243 31.29  59.355 1 56.707  ? 216 3 1
ATOM 2383 C CA  . MET 3xp 3 216 ? 99.965  30.795 59.838 1 61.769  ? 216 3 1
ATOM 2384 C C   . MET 3xp 3 216 ? 99.603  29.535 59.075 1 69.505  ? 216 3 1
ATOM 2385 O O   . MET 3xp 3 216 ? 99.627  29.504 57.842 1 64.687  ? 216 3 1
ATOM 2386 C CB  . MET 3xp 3 216 ? 98.839  31.785 59.562 1 61.624  ? 216 3 1
ATOM 2387 C CG  . MET 3xp 3 216 ? 97.474  31.261 59.821 1 64.991  ? 216 3 1
ATOM 2388 S SD  . MET 3xp 3 216 ? 96.385  32.515 59.111 1 80.311  ? 216 3 1
ATOM 2389 C CE  . MET 3xp 3 216 ? 96.388  33.684 60.479 1 91.644  ? 216 3 1
ATOM 2390 N N   . PHE 3xp 3 217 ? 99.234  28.517 59.839 1 73.096  ? 217 3 1
ATOM 2391 C CA  . PHE 3xp 3 217 ? 98.611  27.356 59.255 1 73.856  ? 217 3 1
ATOM 2392 C C   . PHE 3xp 3 217 ? 97.115  27.609 59.187 1 90.358  ? 217 3 1
ATOM 2393 O O   . PHE 3xp 3 217 ? 96.554  28.202 60.111 1 98.601  ? 217 3 1
ATOM 2394 C CB  . PHE 3xp 3 217 ? 98.993  26.182 60.135 1 69.98   ? 217 3 1
ATOM 2395 C CG  . PHE 3xp 3 217 ? 100.394 25.718 59.828 1 65.881  ? 217 3 1
ATOM 2396 C CD1 . PHE 3xp 3 217 ? 100.625 24.885 58.758 1 72.871  ? 217 3 1
ATOM 2397 C CD2 . PHE 3xp 3 217 ? 101.452 26.096 60.623 1 65.634  ? 217 3 1
ATOM 2398 C CE1 . PHE 3xp 3 217 ? 101.897 24.427 58.509 1 83.231  ? 217 3 1
ATOM 2399 C CE2 . PHE 3xp 3 217 ? 102.72  25.633 60.367 1 69.12   ? 217 3 1
ATOM 2400 C CZ  . PHE 3xp 3 217 ? 102.938 24.803 59.317 1 79.075  ? 217 3 1
ATOM 2401 N N   . ASP 3xp 3 218 ? 96.492  27.135 58.098 1 92.867  ? 218 3 1
ATOM 2402 C CA  . ASP 3xp 3 218 ? 95.113  27.47  57.774 1 91.502  ? 218 3 1
ATOM 2403 C C   . ASP 3xp 3 218 ? 94.13   26.577 58.532 1 93.382  ? 218 3 1
ATOM 2404 O O   . ASP 3xp 3 218 ? 93.246  27.076 59.229 1 89.092  ? 218 3 1
ATOM 2405 C CB  . ASP 3xp 3 218 ? 94.947  27.478 56.266 1 98.502  ? 218 3 1
ATOM 2406 C CG  . ASP 3xp 3 218 ? 95.859  28.485 55.576 1 101.155 ? 218 3 1
ATOM 2407 O OD1 . ASP 3xp 3 218 ? 96.045  29.582 56.15  1 97.951  ? 218 3 1
ATOM 2408 O OD2 . ASP 3xp 3 218 ? 96.388  28.171 54.484 1 96.717  ? 218 3 1
ATOM 2409 N N   . ASN 3xp 3 219 ? 94.273  25.259 58.388 1 100.434 ? 219 3 1
ATOM 2410 C CA  . ASN 3xp 3 219 ? 93.576  24.328 59.26  1 110.359 ? 219 3 1
ATOM 2411 C C   . ASN 3xp 3 219 ? 94.467  24.058 60.471 1 119.459 ? 219 3 1
ATOM 2412 O O   . ASN 3xp 3 219 ? 95.662  23.822 60.318 1 135.553 ? 219 3 1
ATOM 2413 C CB  . ASN 3xp 3 219 ? 93.187  23.06  58.508 1 133.047 ? 219 3 1
ATOM 2414 C CG  . ASN 3xp 3 219 ? 94.371  22.193 58.134 1 158.575 ? 219 3 1
ATOM 2415 O OD1 . ASN 3xp 3 219 ? 95.245  21.926 58.966 1 159.297 ? 219 3 1
ATOM 2416 N ND2 . ASN 3xp 3 219 ? 94.411  21.722 56.895 1 177.532 ? 219 3 1
ATOM 2417 N N   . ASN 3xp 3 220 ? 93.896  24.074 61.678 1 122.05  ? 220 3 1
ATOM 2418 C CA  . ASN 3xp 3 220 ? 94.704  24.077 62.893 1 129.134 ? 220 3 1
ATOM 2419 C C   . ASN 3xp 3 220 ? 95.158  22.664 63.26  1 136.819 ? 220 3 1
ATOM 2420 O O   . ASN 3xp 3 220 ? 94.955  22.206 64.384 1 134.024 ? 220 3 1
ATOM 2421 C CB  . ASN 3xp 3 220 ? 93.957  24.765 64.027 1 132.726 ? 220 3 1
ATOM 2422 C CG  . ASN 3xp 3 220 ? 93.54   26.166 63.64  1 137.206 ? 220 3 1
ATOM 2423 O OD1 . ASN 3xp 3 220 ? 94.317  26.892 63.008 1 128.001 ? 220 3 1
ATOM 2424 N ND2 . ASN 3xp 3 220 ? 92.32   26.561 63.98  1 143.135 ? 220 3 1
ATOM 2425 N N   . ALA 3xp 3 221 ? 95.835  22.005 62.316 1 148.152 ? 221 3 1
ATOM 2426 C CA  . ALA 3xp 3 221 ? 96.288  20.639 62.506 1 164.816 ? 221 3 1
ATOM 2427 C C   . ALA 3xp 3 221 ? 97.692  20.675 63.091 1 152.397 ? 221 3 1
ATOM 2428 O O   . ALA 3xp 3 221 ? 98.538  21.435 62.621 1 146.652 ? 221 3 1
ATOM 2429 C CB  . ALA 3xp 3 221 ? 96.247  19.887 61.191 1 182.567 ? 221 3 1
ATOM 2430 N N   . GLN 3xp 3 222 ? 97.919  19.863 64.126 1 145.947 ? 222 3 1
ATOM 2431 C CA  . GLN 3xp 3 222 ? 99.219  19.828 64.769 1 154.4   ? 222 3 1
ATOM 2432 C C   . GLN 3xp 3 222 ? 100.125 18.794 64.103 1 144.134 ? 222 3 1
ATOM 2433 O O   . GLN 3xp 3 222 ? 101.324 18.746 64.388 1 133.848 ? 222 3 1
ATOM 2434 C CB  . GLN 3xp 3 222 ? 99.07   19.567 66.265 1 160.789 ? 222 3 1
ATOM 2435 C CG  . GLN 3xp 3 222 ? 100.2   20.181 67.083 1 166.385 ? 222 3 1
ATOM 2436 C CD  . GLN 3xp 3 222 ? 100.326 21.673 66.866 1 152.551 ? 222 3 1
ATOM 2437 O OE1 . GLN 3xp 3 222 ? 99.44   22.447 67.247 1 136.083 ? 222 3 1
ATOM 2438 N NE2 . GLN 3xp 3 222 ? 101.416 22.083 66.229 1 144.827 ? 222 3 1
ATOM 2439 N N   . THR 3xp 3 223 ? 99.539  17.975 63.224 1 135.075 ? 223 3 1
ATOM 2440 C CA  . THR 3xp 3 223 ? 100.291 17.037 62.408 1 144.117 ? 223 3 1
ATOM 2441 C C   . THR 3xp 3 223 ? 99.404  16.647 61.226 1 146.706 ? 223 3 1
ATOM 2442 O O   . THR 3xp 3 223 ? 98.181  16.623 61.347 1 152.444 ? 223 3 1
ATOM 2443 C CB  . THR 3xp 3 223 ? 100.743 15.849 63.266 1 153.11  ? 223 3 1
ATOM 2444 O OG1 . THR 3xp 3 223 ? 101.825 16.342 64.052 1 157.637 ? 223 3 1
ATOM 2445 C CG2 . THR 3xp 3 223 ? 101.242 14.654 62.469 1 148.828 ? 223 3 1
ATOM 2446 N N   . LEU 3xp 3 224 ? 100.038 16.408 60.074 1 149.142 ? 224 3 1
ATOM 2447 C CA  . LEU 3xp 3 224 ? 99.37   15.922 58.876 1 139.733 ? 224 3 1
ATOM 2448 C C   . LEU 3xp 3 224 ? 99.321  14.394 58.894 1 144.411 ? 224 3 1
ATOM 2449 O O   . LEU 3xp 3 224 ? 99.755  13.764 59.856 1 152.233 ? 224 3 1
ATOM 2450 C CB  . LEU 3xp 3 224 ? 100.159 16.443 57.679 1 132.648 ? 224 3 1
ATOM 2451 C CG  . LEU 3xp 3 224 ? 101.64  16.043 57.633 1 129.901 ? 224 3 1
ATOM 2452 C CD1 . LEU 3xp 3 224 ? 101.916 14.611 57.164 1 123.477 ? 224 3 1
ATOM 2453 C CD2 . LEU 3xp 3 224 ? 102.348 17.043 56.748 1 142.453 ? 224 3 1
ATOM 2454 N N   . MET 3xp 3 225 ? 98.827  13.799 57.803 1 143.967 ? 225 3 1
ATOM 2455 C CA  . MET 3xp 3 225 ? 98.7    12.353 57.714 1 166.229 ? 225 3 1
ATOM 2456 C C   . MET 3xp 3 225 ? 99.674  11.775 56.679 1 146.556 ? 225 3 1
ATOM 2457 O O   . MET 3xp 3 225 ? 100.337 10.771 56.942 1 134.151 ? 225 3 1
ATOM 2458 C CB  . MET 3xp 3 225 ? 97.238  11.979 57.425 1 222.884 ? 225 3 1
ATOM 2459 C CG  . MET 3xp 3 225 ? 96.329  12.052 58.661 1 266.808 ? 225 3 1
ATOM 2460 S SD  . MET 3xp 3 225 ? 94.629  11.474 58.445 1 304.095 ? 225 3 1
ATOM 2461 C CE  . MET 3xp 3 225 ? 93.66   12.986 58.561 1 310.724 ? 225 3 1
ATOM 2462 N N   . GLY 3xp 3 226 ? 99.798  12.438 55.525 1 150.363 ? 226 3 1
ATOM 2463 C CA  . GLY 3xp 3 226 ? 100.465 11.863 54.362 1 148.07  ? 226 3 1
ATOM 2464 C C   . GLY 3xp 3 226 ? 99.91   12.44  53.06  1 138.2   ? 226 3 1
ATOM 2465 O O   . GLY 3xp 3 226 ? 100.563 12.375 52.015 1 115.519 ? 226 3 1
ATOM 2466 N N   . GLY 3xp 3 227 ? 98.694  12.997 53.156 1 137.843 ? 227 3 1
ATOM 2467 C CA  . GLY 3xp 3 227 ? 98.044  13.696 52.064 1 137.577 ? 227 3 1
ATOM 2468 C C   . GLY 3xp 3 227 ? 98.43   15.171 52.025 1 139.301 ? 227 3 1
ATOM 2469 O O   . GLY 3xp 3 227 ? 98.562  15.832 53.056 1 117.971 ? 227 3 1
ATOM 2470 N N   . GLY 3xp 3 228 ? 98.586  15.669 50.795 1 170.295 ? 228 3 1
ATOM 2471 C CA  . GLY 3xp 3 228 ? 98.976  17.044 50.549 1 185.58  ? 228 3 1
ATOM 2472 C C   . GLY 3xp 3 228 ? 97.763  17.927 50.279 1 161.356 ? 228 3 1
ATOM 2473 O O   . GLY 3xp 3 228 ? 97.414  18.208 49.131 1 126.744 ? 228 3 1
ATOM 2474 N N   . ARG 3xp 3 229 ? 97.12   18.343 51.367 1 165.512 ? 229 3 1
ATOM 2475 C CA  . ARG 3xp 3 229 ? 96.041  19.305 51.278 1 193.649 ? 229 3 1
ATOM 2476 C C   . ARG 3xp 3 229 ? 96.124  20.239 52.477 1 161.663 ? 229 3 1
ATOM 2477 O O   . ARG 3xp 3 229 ? 95.133  20.46  53.168 1 183.319 ? 229 3 1
ATOM 2478 C CB  . ARG 3xp 3 229 ? 94.686  18.591 51.236 1 265.264 ? 229 3 1
ATOM 2479 C CG  . ARG 3xp 3 229 ? 94.477  17.613 50.088 1 316.695 ? 229 3 1
ATOM 2480 C CD  . ARG 3xp 3 229 ? 93.075  17.005 50.132 1 355.18  ? 229 3 1
ATOM 2481 N NE  . ARG 3xp 3 229 ? 92.891  15.876 49.21  1 374.513 ? 229 3 1
ATOM 2482 C CZ  . ARG 3xp 3 229 ? 92.726  15.951 47.887 1 385.475 ? 229 3 1
ATOM 2483 N NH1 . ARG 3xp 3 229 ? 92.643  17.125 47.278 1 387.12  ? 229 3 1
ATOM 2484 N NH2 . ARG 3xp 3 229 ? 92.625  14.839 47.175 1 386.524 ? 229 3 1
ATOM 2485 N N   . MET 3xp 3 230 ? 97.315  20.781 52.725 1 119.332 ? 230 3 1
ATOM 2486 C CA  . MET 3xp 3 230 ? 97.46   21.774 53.767 1 102.701 ? 230 3 1
ATOM 2487 C C   . MET 3xp 3 230 ? 98.091  23.038 53.211 1 95.553  ? 230 3 1
ATOM 2488 O O   . MET 3xp 3 230 ? 99.23   22.997 52.753 1 116.491 ? 230 3 1
ATOM 2489 C CB  . MET 3xp 3 230 ? 98.38   21.276 54.874 1 109.172 ? 230 3 1
ATOM 2490 C CG  . MET 3xp 3 230 ? 98.527  22.305 55.966 1 122.427 ? 230 3 1
ATOM 2491 S SD  . MET 3xp 3 230 ? 99.556  21.664 57.293 1 157.524 ? 230 3 1
ATOM 2492 C CE  . MET 3xp 3 230 ? 98.518  20.371 57.991 1 171.45  ? 230 3 1
ATOM 2493 N N   . THR 3xp 3 231 ? 97.387  24.168 53.321 1 81.45   ? 231 3 1
ATOM 2494 C CA  . THR 3xp 3 231 ? 97.93   25.424 52.831 1 84.136  ? 231 3 1
ATOM 2495 C C   . THR 3xp 3 231 ? 98.541  26.202 53.99  1 88.804  ? 231 3 1
ATOM 2496 O O   . THR 3xp 3 231 ? 98.418  25.796 55.145 1 112.509 ? 231 3 1
ATOM 2497 C CB  . THR 3xp 3 231 ? 96.853  26.229 52.119 1 78.172  ? 231 3 1
ATOM 2498 O OG1 . THR 3xp 3 231 ? 95.934  26.623 53.128 1 68.858  ? 231 3 1
ATOM 2499 C CG2 . THR 3xp 3 231 ? 96.188  25.403 51.037 1 92.453  ? 231 3 1
ATOM 2500 N N   . VAL 3xp 3 232 ? 99.194  27.32  53.658 1 69.414  ? 232 3 1
ATOM 2501 C CA  . VAL 3xp 3 232 ? 99.846  28.145 54.651 1 55.559  ? 232 3 1
ATOM 2502 C C   . VAL 3xp 3 232 ? 99.973  29.558 54.101 1 47.394  ? 232 3 1
ATOM 2503 O O   . VAL 3xp 3 232 ? 100.071 29.724 52.887 1 49.248  ? 232 3 1
ATOM 2504 C CB  . VAL 3xp 3 232 ? 101.194 27.475 54.956 1 62.709  ? 232 3 1
ATOM 2505 C CG1 . VAL 3xp 3 232 ? 101.978 27.199 53.677 1 68.236  ? 232 3 1
ATOM 2506 C CG2 . VAL 3xp 3 232 ? 102.012 28.283 55.961 1 70.867  ? 232 3 1
ATOM 2507 N N   . THR 3xp 3 233 ? 99.953  30.564 54.99  1 44.621  ? 233 3 1
ATOM 2508 C CA  . THR 3xp 3 233 ? 100.133 31.953 54.574 1 46.817  ? 233 3 1
ATOM 2509 C C   . THR 3xp 3 233 ? 101.381 32.576 55.195 1 44.292  ? 233 3 1
ATOM 2510 O O   . THR 3xp 3 233 ? 101.67  32.411 56.377 1 45.698  ? 233 3 1
ATOM 2511 C CB  . THR 3xp 3 233 ? 98.927  32.837 54.872 1 47.021  ? 233 3 1
ATOM 2512 O OG1 . THR 3xp 3 233 ? 99.002  33.317 56.213 1 48.366  ? 233 3 1
ATOM 2513 C CG2 . THR 3xp 3 233 ? 97.645  32.102 54.545 1 53.066  ? 233 3 1
ATOM 2514 N N   . VAL 3xp 3 234 ? 102.084 33.331 54.353 1 38.251  ? 234 3 1
ATOM 2515 C CA  . VAL 3xp 3 234 ? 103.316 33.972 54.719 1 33.104  ? 234 3 1
ATOM 2516 C C   . VAL 3xp 3 234 ? 103.214 35.443 54.419 1 32.444  ? 234 3 1
ATOM 2517 O O   . VAL 3xp 3 234 ? 102.764 35.821 53.348 1 37.999  ? 234 3 1
ATOM 2518 C CB  . VAL 3xp 3 234 ? 104.414 33.362 53.865 1 34.233  ? 234 3 1
ATOM 2519 C CG1 . VAL 3xp 3 234 ? 105.637 34.255 53.898 1 34.705  ? 234 3 1
ATOM 2520 C CG2 . VAL 3xp 3 234 ? 104.702 31.951 54.352 1 41.528  ? 234 3 1
ATOM 2521 N N   . ILE 3xp 3 235 ? 103.716 36.256 55.323 1 29.746  ? 235 3 1
ATOM 2522 C CA  . ILE 3xp 3 235 ? 103.685 37.666 55.083 1 29.324  ? 235 3 1
ATOM 2523 C C   . ILE 3xp 3 235 ? 105.077 38.241 55.066 1 34.931  ? 235 3 1
ATOM 2524 O O   . ILE 3xp 3 235 ? 105.522 38.742 56.083 1 40.879  ? 235 3 1
ATOM 2525 C CB  . ILE 3xp 3 235 ? 102.895 38.296 56.186 1 32.374  ? 235 3 1
ATOM 2526 C CG1 . ILE 3xp 3 235 ? 101.518 37.783 56.114 1 44.463  ? 235 3 1
ATOM 2527 C CG2 . ILE 3xp 3 235 ? 102.966 39.8   56.046 1 34.158  ? 235 3 1
ATOM 2528 C CD1 . ILE 3xp 3 235 ? 100.658 38.272 57.267 1 61.004  ? 235 3 1
ATOM 2529 N N   . ARG 3xp 3 236 ? 105.719 38.237 53.894 1 43.778  ? 236 3 1
ATOM 2530 C CA  . ARG 3xp 3 236 ? 107.061 38.776 53.716 1 44.564  ? 236 3 1
ATOM 2531 C C   . ARG 3xp 3 236 ? 106.99  40.299 53.737 1 48.817  ? 236 3 1
ATOM 2532 O O   . ARG 3xp 3 236 ? 105.953 40.871 54.067 1 42.811  ? 236 3 1
ATOM 2533 C CB  . ARG 3xp 3 236 ? 107.66  38.308 52.39  1 43.101  ? 236 3 1
ATOM 2534 C CG  . ARG 3xp 3 236 ? 107.523 36.812 52.172 1 48.838  ? 236 3 1
ATOM 2535 C CD  . ARG 3xp 3 236 ? 108.304 36.404 50.944 1 59.61   ? 236 3 1
ATOM 2536 N NE  . ARG 3xp 3 236 ? 109.694 36.831 51.133 1 69.421  ? 236 3 1
ATOM 2537 C CZ  . ARG 3xp 3 236 ? 110.657 36.031 51.574 1 86.627  ? 236 3 1
ATOM 2538 N NH1 . ARG 3xp 3 236 ? 110.481 34.715 51.577 1 88.301  ? 236 3 1
ATOM 2539 N NH2 . ARG 3xp 3 236 ? 111.811 36.541 51.982 1 92.096  ? 236 3 1
ATOM 2540 N N   . GLY 3xp 3 237 ? 108.105 40.94  53.376 1 64.865  ? 237 3 1
ATOM 2541 C CA  . GLY 3xp 3 237 ? 108.177 42.391 53.292 1 77.506  ? 237 3 1
ATOM 2542 C C   . GLY 3xp 3 237 ? 108.765 42.875 51.964 1 89.073  ? 237 3 1
ATOM 2543 O O   . GLY 3xp 3 237 ? 109.013 42.084 51.051 1 85.203  ? 237 3 1
ATOM 2544 N N   . ASN 3xp 3 238 ? 109.02  44.194 51.902 1 116.485 ? 238 3 1
ATOM 2545 C CA  . ASN 3xp 3 238 ? 109.618 44.866 50.749 1 143.664 ? 238 3 1
ATOM 2546 C C   . ASN 3xp 3 238 ? 108.736 44.68  49.52  1 127.308 ? 238 3 1
ATOM 2547 O O   . ASN 3xp 3 238 ? 109.22  44.751 48.39  1 121.587 ? 238 3 1
ATOM 2548 C CB  . ASN 3xp 3 238 ? 111.049 44.413 50.433 1 161.205 ? 238 3 1
ATOM 2549 C CG  . ASN 3xp 3 238 ? 112.126 45.342 50.955 1 163.346 ? 238 3 1
ATOM 2550 O OD1 . ASN 3xp 3 238 ? 112.121 46.542 50.647 1 167.677 ? 238 3 1
ATOM 2551 N ND2 . ASN 3xp 3 238 ? 113.082 44.802 51.703 1 150.99  ? 238 3 1
ATOM 2552 N N   . GLY 3xp 3 239 ? 107.444 44.449 49.758 1 112.657 ? 239 3 1
ATOM 2553 C CA  . GLY 3xp 3 239 ? 106.495 44.362 48.67  1 110.819 ? 239 3 1
ATOM 2554 C C   . GLY 3xp 3 239 ? 106.162 45.761 48.189 1 117.662 ? 239 3 1
ATOM 2555 O O   . GLY 3xp 3 239 ? 106.847 46.7   48.665 1 110.921 ? 239 3 1
ATOM 2556 O OXT . GLY 3xp 3 239 ? 105.222 45.881 47.369 1 124.762 ? 239 3 1




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_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_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_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_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_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_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_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_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_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_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_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_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_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_MET
_chem_comp.id                     MET
_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
MET N   N NT3 1
MET CA  C CH1 0
MET C   C C   0
MET O   O O   0
MET CB  C CH2 0
MET CG  C CH2 0
MET SD  S S2  0
MET CE  C CH3 0
MET OXT O OC  -1
MET H   H H   0
MET H2  H H   0
MET H3  H H   0
MET HA  H H   0
MET HB3 H H   0
MET HB2 H H   0
MET HG3 H H   0
MET HG2 H H   0
MET HE3 H H   0
MET HE2 H H   0
MET HE1 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
MET N  CA  single n 1.487 0.01   1.487 0.01
MET CA C   single n 1.538 0.0113 1.538 0.0113
MET CA CB  single n 1.533 0.01   1.533 0.01
MET C  O   double n 1.251 0.0183 1.251 0.0183
MET C  OXT single n 1.251 0.0183 1.251 0.0183
MET CB CG  single n 1.517 0.0186 1.517 0.0186
MET CG SD  single n 1.804 0.01   1.804 0.01
MET SD CE  single n 1.798 0.01   1.798 0.01
MET N  H   single n 0.902 0.0102 1.018 0.052
MET N  H2  single n 0.902 0.0102 1.018 0.052
MET N  H3  single n 0.902 0.0102 1.018 0.052
MET CA HA  single n 0.991 0.02   1.092 0.01
MET CB HB3 single n 0.981 0.0141 1.092 0.01
MET CB HB2 single n 0.981 0.0141 1.092 0.01
MET CG HG3 single n 0.978 0.02   1.092 0.01
MET CG HG2 single n 0.978 0.02   1.092 0.01
MET CE HE3 single n 0.975 0.011  1.092 0.01
MET CE HE2 single n 0.975 0.011  1.092 0.01
MET CE HE1 single n 0.975 0.011  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
MET CA  N  H   109.99  3
MET CA  N  H2  109.99  3
MET CA  N  H3  109.99  3
MET H   N  H2  109.032 3
MET H   N  H3  109.032 3
MET H2  N  H3  109.032 3
MET N   CA C   109.258 1.5
MET N   CA CB  110.97  1.5
MET N   CA HA  108.387 1.58
MET C   CA CB  109.608 2.17
MET C   CA HA  108.774 1.79
MET CB  CA HA  109.55  1.56
MET CA  C  O   117.148 1.6
MET CA  C  OXT 117.148 1.6
MET O   C  OXT 125.704 1.5
MET CA  CB CG  113.978 1.6
MET CA  CB HB3 108.606 1.5
MET CA  CB HB2 108.606 1.5
MET CG  CB HB3 108.93  1.5
MET CG  CB HB2 108.93  1.5
MET HB3 CB HB2 107.726 1.5
MET CB  CG SD  112.846 3
MET CB  CG HG3 109.287 1.5
MET CB  CG HG2 109.287 1.5
MET SD  CG HG3 108.733 1.5
MET SD  CG HG2 108.733 1.5
MET HG3 CG HG2 107.881 1.5
MET CG  SD CE  100.693 3
MET SD  CE HE3 109.472 1.5
MET SD  CE HE2 109.472 1.5
MET SD  CE HE1 109.472 1.5
MET HE3 CE HE2 109.569 2.44
MET HE3 CE HE1 109.569 2.44
MET HE2 CE HE1 109.569 2.44

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
MET chi1      N  CA CB CG  -60 10 3
MET chi2      CA CB CG SD  180 10 3
MET chi3      CB CG SD CE  180 10 3
MET hh1       CG SD CE HE3 60  10 3
MET sp3_sp3_1 C  CA N  H   180 10 3
MET 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
MET 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
MET plan-1 C   0.02
MET plan-1 CA  0.02
MET plan-1 O   0.02
MET 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_TYR
_chem_comp.id                     TYR
_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
TYR N   N NT3  1
TYR CA  C CH1  0
TYR C   C C    0
TYR O   O O    0
TYR CB  C CH2  0
TYR CG  C CR6  0
TYR CD1 C CR16 0
TYR CD2 C CR16 0
TYR CE1 C CR16 0
TYR CE2 C CR16 0
TYR CZ  C CR6  0
TYR OH  O OH1  0
TYR OXT O OC   -1
TYR H   H H    0
TYR H2  H H    0
TYR H3  H H    0
TYR HA  H H    0
TYR HB3 H H    0
TYR HB2 H H    0
TYR HD1 H H    0
TYR HD2 H H    0
TYR HE1 H H    0
TYR HE2 H H    0
TYR HH  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
TYR N   CA  single n 1.489 0.01   1.489 0.01
TYR CA  C   single n 1.531 0.0171 1.531 0.0171
TYR CA  CB  single n 1.532 0.01   1.532 0.01
TYR C   O   double n 1.251 0.0183 1.251 0.0183
TYR C   OXT single n 1.251 0.0183 1.251 0.0183
TYR CB  CG  single n 1.523 0.01   1.523 0.01
TYR CG  CD1 double y 1.39  0.0116 1.39  0.0116
TYR CG  CD2 single y 1.39  0.0116 1.39  0.0116
TYR CD1 CE1 single y 1.385 0.01   1.385 0.01
TYR CD2 CE2 double y 1.385 0.01   1.385 0.01
TYR CE1 CZ  double y 1.383 0.01   1.383 0.01
TYR CE2 CZ  single y 1.383 0.01   1.383 0.01
TYR CZ  OH  single n 1.365 0.0137 1.365 0.0137
TYR N   H   single n 0.902 0.0102 1.018 0.052
TYR N   H2  single n 0.902 0.0102 1.018 0.052
TYR N   H3  single n 0.902 0.0102 1.018 0.052
TYR CA  HA  single n 0.994 0.02   1.092 0.01
TYR CB  HB3 single n 0.983 0.0163 1.092 0.01
TYR CB  HB2 single n 0.983 0.0163 1.092 0.01
TYR CD1 HD1 single n 0.944 0.0143 1.085 0.015
TYR CD2 HD2 single n 0.944 0.0143 1.085 0.015
TYR CE1 HE1 single n 0.942 0.0174 1.085 0.015
TYR CE2 HE2 single n 0.942 0.0174 1.085 0.015
TYR OH  HH  single n 0.858 0.02   0.966 0.0059

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
TYR CA  N   H   109.791 3
TYR CA  N   H2  109.791 3
TYR CA  N   H3  109.791 3
TYR H   N   H2  109.032 3
TYR H   N   H3  109.032 3
TYR H2  N   H3  109.032 3
TYR N   CA  C   109.085 1.5
TYR N   CA  CB  109.965 3
TYR N   CA  HA  108.547 1.5
TYR C   CA  CB  111.98  3
TYR C   CA  HA  108.746 1.5
TYR CB  CA  HA  108.686 1.5
TYR CA  C   O   117.219 3
TYR CA  C   OXT 117.219 3
TYR O   C   OXT 125.562 1.5
TYR CA  CB  CG  114.693 2.05
TYR CA  CB  HB3 108.494 1.5
TYR CA  CB  HB2 108.494 1.5
TYR CG  CB  HB3 108.859 1.5
TYR CG  CB  HB2 108.859 1.5
TYR HB3 CB  HB2 107.843 2.16
TYR CB  CG  CD1 121.06  1.5
TYR CB  CG  CD2 121.06  1.5
TYR CD1 CG  CD2 117.879 1.5
TYR CG  CD1 CE1 121.468 1.5
TYR CG  CD1 HD1 119.327 1.5
TYR CE1 CD1 HD1 119.205 1.5
TYR CG  CD2 CE2 121.468 1.5
TYR CG  CD2 HD2 119.327 1.5
TYR CE2 CD2 HD2 119.205 1.5
TYR CD1 CE1 CZ  119.794 1.5
TYR CD1 CE1 HE1 120.177 1.5
TYR CZ  CE1 HE1 120.029 1.5
TYR CD2 CE2 CZ  119.794 1.5
TYR CD2 CE2 HE2 120.177 1.5
TYR CZ  CE2 HE2 120.029 1.5
TYR CE1 CZ  CE2 119.597 1.5
TYR CE1 CZ  OH  120.202 3
TYR CE2 CZ  OH  120.202 3
TYR CZ  OH  HH  109.97  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
TYR chi1      N   CA  CB  CG  -60 10 3
TYR chi2      CA  CB  CG  CD1 90  10 6
TYR CONST_1   CB  CG  CD1 CE1 0   0  1
TYR CONST_2   CG  CD1 CE1 CZ  0   0  1
TYR CONST_3   CZ  CE2 CD2 CG  0   0  1
TYR CONST_4   CD1 CE1 CZ  CE2 0   0  1
TYR CONST_5   CE1 CZ  CE2 CD2 0   0  1
TYR hh1       CE1 CZ  OH  HH  0   5  2
TYR sp3_sp3_1 C   CA  N   H   180 10 3
TYR const_21  CE2 CD2 CG  CD1 0   0  1
TYR 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
TYR 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
TYR plan-1 CB  0.02
TYR plan-1 CD1 0.02
TYR plan-1 CD2 0.02
TYR plan-1 CE1 0.02
TYR plan-1 CE2 0.02
TYR plan-1 CG  0.02
TYR plan-1 CZ  0.02
TYR plan-1 HD1 0.02
TYR plan-1 HD2 0.02
TYR plan-1 HE1 0.02
TYR plan-1 HE2 0.02
TYR plan-1 OH  0.02
TYR plan-2 C   0.02
TYR plan-2 CA  0.02
TYR plan-2 O   0.02
TYR plan-2 OXT 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
