NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
626318 |
5yz9   |
36143 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5yz9
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 505
_Distance_constraint_stats_list.Viol_count 2718
_Distance_constraint_stats_list.Viol_total 10189.651
_Distance_constraint_stats_list.Viol_max 0.604
_Distance_constraint_stats_list.Viol_rms 0.0810
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0323
_Distance_constraint_stats_list.Viol_average_violations_only 0.1500
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 5 ILE 27.394 0.403 8 0 "[ . 1 . 2 .]"
1 6 VAL 41.720 0.456 8 0 "[ . 1 . 2 .]"
1 7 GLU 11.039 0.423 3 0 "[ . 1 . 2 .]"
1 8 LYS 16.663 0.276 2 0 "[ . 1 . 2 .]"
1 9 PHE 10.813 0.456 8 0 "[ . 1 . 2 .]"
1 10 ARG 4.846 0.231 14 0 "[ . 1 . 2 .]"
1 11 SER 0.081 0.027 19 0 "[ . 1 . 2 .]"
1 12 ARG 0.618 0.085 20 0 "[ . 1 . 2 .]"
1 13 GLY 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 14 ARG 0.063 0.048 11 0 "[ . 1 . 2 .]"
1 15 ALA 8.298 0.333 3 0 "[ . 1 . 2 .]"
1 16 GLN 0.109 0.048 3 0 "[ . 1 . 2 .]"
1 17 VAL 6.816 0.268 17 0 "[ . 1 . 2 .]"
1 18 GLN 12.435 0.509 21 4 "[ .* 1 . 2+- *.]"
1 19 GLU 14.930 0.509 21 4 "[ .* 1 . 2+- *.]"
1 20 PHE 6.560 0.215 15 0 "[ . 1 . 2 .]"
1 21 CYS 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 22 ASP 7.629 0.384 22 0 "[ . 1 . 2 .]"
1 23 TYR 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 24 GLY 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 25 THR 0.031 0.014 11 0 "[ . 1 . 2 .]"
1 26 LYS 1.871 0.604 13 1 "[ . 1 + . 2 .]"
1 27 GLU 9.654 0.383 4 0 "[ . 1 . 2 .]"
1 28 GLU 4.148 0.204 20 0 "[ . 1 . 2 .]"
1 29 CYS 3.016 0.132 22 0 "[ . 1 . 2 .]"
1 30 MET 2.378 0.217 14 0 "[ . 1 . 2 .]"
1 31 LYS 16.216 0.415 9 0 "[ . 1 . 2 .]"
1 32 ALA 13.602 0.415 9 0 "[ . 1 . 2 .]"
1 33 SER 0.375 0.375 14 0 "[ . 1 . 2 .]"
1 34 ASP 2.717 0.103 3 0 "[ . 1 . 2 .]"
1 35 ALA 6.925 0.241 24 0 "[ . 1 . 2 .]"
1 36 ASP 6.866 0.248 22 0 "[ . 1 . 2 .]"
1 37 ARG 2.593 0.232 15 0 "[ . 1 . 2 .]"
1 38 PRO 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 39 CYS 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 40 ARG 3.496 0.569 17 1 "[ . 1 . + 2 .]"
1 41 LYS 4.284 0.232 23 0 "[ . 1 . 2 .]"
1 42 LEU 12.263 0.232 23 0 "[ . 1 . 2 .]"
1 43 HIS 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 44 PHE 18.626 0.372 15 0 "[ . 1 . 2 .]"
1 45 ARG 19.196 0.419 12 0 "[ . 1 . 2 .]"
1 46 ARG 7.909 0.335 19 0 "[ . 1 . 2 .]"
1 47 ILE 16.431 0.335 25 0 "[ . 1 . 2 .]"
1 48 ILE 4.517 0.234 25 0 "[ . 1 . 2 .]"
1 49 ASN 1.477 0.172 15 0 "[ . 1 . 2 .]"
1 51 HIS 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 52 THR 1.267 0.082 4 0 "[ . 1 . 2 .]"
1 53 ASP 8.510 0.394 20 0 "[ . 1 . 2 .]"
1 54 GLU 20.778 0.395 18 0 "[ . 1 . 2 .]"
1 55 SER 1.214 0.259 1 0 "[ . 1 . 2 .]"
1 56 LEU 26.420 0.323 8 0 "[ . 1 . 2 .]"
1 57 GLY 13.017 0.318 10 0 "[ . 1 . 2 .]"
1 58 ASP 2.270 0.223 11 0 "[ . 1 . 2 .]"
1 59 CYS 8.314 0.383 8 0 "[ . 1 . 2 .]"
1 60 SER 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 61 PHE 3.475 0.182 5 0 "[ . 1 . 2 .]"
1 62 LEU 24.853 0.478 16 0 "[ . 1 . 2 .]"
1 63 ASN 7.555 0.351 3 0 "[ . 1 . 2 .]"
1 64 THR 11.413 0.364 24 0 "[ . 1 . 2 .]"
1 65 CYS 5.771 0.333 16 0 "[ . 1 . 2 .]"
1 66 PHE 2.868 0.206 24 0 "[ . 1 . 2 .]"
1 67 HIS 14.838 0.437 24 0 "[ . 1 . 2 .]"
1 68 MET 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 69 ASP 2.897 0.116 14 0 "[ . 1 . 2 .]"
1 70 THR 0.019 0.016 23 0 "[ . 1 . 2 .]"
1 71 CYS 1.127 0.086 1 0 "[ . 1 . 2 .]"
1 72 LYS 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 73 TYR 0.752 0.056 10 0 "[ . 1 . 2 .]"
1 74 VAL 8.213 0.219 2 0 "[ . 1 . 2 .]"
1 75 HIS 0.429 0.081 10 0 "[ . 1 . 2 .]"
1 76 TYR 8.753 0.336 25 0 "[ . 1 . 2 .]"
1 77 GLU 6.587 0.336 25 0 "[ . 1 . 2 .]"
1 78 ILE 26.405 0.407 5 0 "[ . 1 . 2 .]"
1 79 ASP 0.269 0.060 9 0 "[ . 1 . 2 .]"
1 80 ALA 8.136 0.328 1 0 "[ . 1 . 2 .]"
1 81 SER 0.060 0.004 8 0 "[ . 1 . 2 .]"
1 82 MET 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 83 ASP 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 85 GLU 1.482 0.182 1 0 "[ . 1 . 2 .]"
1 86 ALA 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 87 PRO 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 88 GLY 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 89 SER 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 91 ASP 0.265 0.195 1 0 "[ . 1 . 2 .]"
1 92 HIS 0.265 0.195 1 0 "[ . 1 . 2 .]"
1 97 GLU 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 98 LEU 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 99 ALA 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 100 LEU 0.022 0.022 1 0 "[ . 1 . 2 .]"
1 101 THR 0.022 0.022 1 0 "[ . 1 . 2 .]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 5 ILE HA 1 5 ILE HB 2.570 2.500 3.396 2.359 2.351 2.367 0.149 9 0 "[ . 1 . 2 .]" 1
2 1 5 ILE HB 1 5 ILE MD 2.823 2.500 3.619 2.214 2.206 2.229 0.294 10 0 "[ . 1 . 2 .]" 1
3 1 5 ILE HB 1 5 ILE MG 2.390 . 3.104 2.146 2.145 2.149 . 0 0 "[ . 1 . 2 .]" 1
4 1 5 ILE H 1 5 ILE HB 2.716 . 3.638 3.630 3.612 3.650 0.012 3 0 "[ . 1 . 2 .]" 1
5 1 5 ILE HA 1 5 ILE MD 2.708 2.300 3.500 3.354 3.332 3.400 . 0 0 "[ . 1 . 2 .]" 1
6 1 5 ILE H 1 5 ILE MD 3.559 2.465 4.506 3.895 3.862 3.941 . 0 0 "[ . 1 . 2 .]" 1
7 1 5 ILE MD 1 6 VAL MG2 2.853 . 3.853 2.522 2.326 2.977 . 0 0 "[ . 1 . 2 .]" 1
8 1 5 ILE MD 1 8 LYS HG3 3.287 2.450 4.124 4.213 4.144 4.266 0.142 1 0 "[ . 1 . 2 .]" 1
9 1 5 ILE HA 1 5 ILE MG 2.685 . 3.586 2.536 2.515 2.551 . 0 0 "[ . 1 . 2 .]" 1
10 1 5 ILE MD 1 5 ILE MG 3.000 2.200 3.800 3.196 3.165 3.203 . 0 0 "[ . 1 . 2 .]" 1
11 1 5 ILE H 1 5 ILE MG 3.093 . 4.289 1.865 1.832 1.908 0.065 25 0 "[ . 1 . 2 .]" 1
12 1 5 ILE MG 1 6 VAL MG2 2.829 2.200 3.507 3.850 3.807 3.910 0.403 8 0 "[ . 1 . 2 .]" 1
13 1 5 ILE MG 1 6 VAL H 2.842 . 3.851 3.410 3.378 3.447 . 0 0 "[ . 1 . 2 .]" 1
14 1 6 VAL HA 1 6 VAL HB 2.461 2.300 3.218 3.009 2.999 3.021 . 0 0 "[ . 1 . 2 .]" 1
15 1 6 VAL HA 1 6 VAL MG1 2.800 2.300 3.000 2.205 2.178 2.241 0.122 23 0 "[ . 1 . 2 .]" 1
16 1 6 VAL H 1 6 VAL HA 2.630 . 3.495 2.787 2.766 2.824 . 0 0 "[ . 1 . 2 .]" 1
17 1 6 VAL HA 1 9 PHE HB3 3.500 2.600 4.400 4.638 4.488 4.856 0.456 8 0 "[ . 1 . 2 .]" 1
18 1 6 VAL HA 1 9 PHE HB2 3.200 2.700 4.000 3.086 2.909 3.400 . 0 0 "[ . 1 . 2 .]" 1
19 1 6 VAL HA 1 9 PHE H 2.744 . 3.685 3.346 3.253 3.473 . 0 0 "[ . 1 . 2 .]" 1
20 1 6 VAL HB 1 6 VAL MG1 2.865 2.279 3.200 2.156 2.150 2.159 0.129 16 0 "[ . 1 . 2 .]" 1
21 1 6 VAL HB 1 6 VAL MG2 2.838 2.212 3.464 2.153 2.150 2.157 0.062 9 0 "[ . 1 . 2 .]" 1
22 1 6 VAL H 1 6 VAL HB 2.872 2.168 3.576 2.908 2.821 2.976 . 0 0 "[ . 1 . 2 .]" 1
23 1 6 VAL MG1 1 20 PHE QR 3.200 2.400 4.000 4.077 3.778 4.215 0.215 15 0 "[ . 1 . 2 .]" 1
24 1 6 VAL H 1 6 VAL MG1 3.000 2.383 3.617 3.658 3.621 3.696 0.079 17 0 "[ . 1 . 2 .]" 1
25 1 5 ILE H 1 6 VAL MG2 2.829 . 3.830 3.172 3.085 3.257 . 0 0 "[ . 1 . 2 .]" 1
26 1 6 VAL H 1 6 VAL MG2 3.200 2.200 4.200 1.804 1.757 1.864 0.443 24 0 "[ . 1 . 2 .]" 1
27 1 5 ILE HB 1 6 VAL H 2.813 . 3.802 4.006 3.957 4.075 0.273 7 0 "[ . 1 . 2 .]" 1
28 1 7 GLU HA 1 10 ARG HB2 2.023 . 2.534 2.686 2.577 2.765 0.231 14 0 "[ . 1 . 2 .]" 1
29 1 7 GLU HA 1 7 GLU HB2 2.806 2.141 3.471 3.010 2.619 3.034 . 0 0 "[ . 1 . 2 .]" 1
30 1 7 GLU H 1 7 GLU HB2 2.460 . 3.216 2.454 2.322 3.529 0.313 3 0 "[ . 1 . 2 .]" 1
31 1 7 GLU HA 1 7 GLU HB3 2.810 2.600 3.477 2.503 2.341 2.554 0.259 7 0 "[ . 1 . 2 .]" 1
32 1 7 GLU H 1 7 GLU HB3 2.802 2.020 3.584 3.553 2.910 3.596 0.012 8 0 "[ . 1 . 2 .]" 1
33 1 7 GLU HA 1 7 GLU HG3 2.861 2.104 3.618 3.638 3.188 3.741 0.123 11 0 "[ . 1 . 2 .]" 1
34 1 7 GLU H 1 7 GLU HG3 2.642 . 3.514 3.232 1.771 3.613 0.099 22 0 "[ . 1 . 2 .]" 1
35 1 7 GLU H 1 7 GLU HG2 2.605 . 3.453 2.415 1.719 3.117 0.038 3 0 "[ . 1 . 2 .]" 1
36 1 5 ILE HA 1 7 GLU H 3.190 . 4.462 3.673 3.597 3.823 . 0 0 "[ . 1 . 2 .]" 1
37 1 6 VAL HB 1 7 GLU H 2.303 . 2.966 2.962 2.790 3.058 0.092 1 0 "[ . 1 . 2 .]" 1
38 1 6 VAL MG1 1 7 GLU H 3.247 . 4.565 4.046 3.893 4.105 . 0 0 "[ . 1 . 2 .]" 1
39 1 6 VAL MG2 1 7 GLU H 3.050 . 4.213 3.592 3.501 3.698 . 0 0 "[ . 1 . 2 .]" 1
40 1 7 GLU H 1 7 GLU HA 2.873 . 3.905 2.890 2.878 2.906 . 0 0 "[ . 1 . 2 .]" 1
41 1 8 LYS H 1 8 LYS HA 2.828 2.091 3.565 2.844 2.823 2.867 . 0 0 "[ . 1 . 2 .]" 1
42 1 8 LYS H 1 8 LYS HB3 2.618 . 3.475 3.640 3.634 3.642 0.167 12 0 "[ . 1 . 2 .]" 1
43 1 8 LYS HA 1 8 LYS HB2 2.170 . 2.758 3.032 3.030 3.034 0.276 2 0 "[ . 1 . 2 .]" 1
44 1 8 LYS H 1 8 LYS HB2 2.625 . 3.486 2.600 2.518 2.692 . 0 0 "[ . 1 . 2 .]" 1
45 1 8 LYS H 1 8 LYS HG3 2.581 . 3.414 2.770 1.837 3.352 . 0 0 "[ . 1 . 2 .]" 1
46 1 8 LYS H 1 8 LYS HG2 2.918 . 3.982 2.507 1.858 3.232 . 0 0 "[ . 1 . 2 .]" 1
47 1 5 ILE HA 1 8 LYS H 3.346 . 4.746 3.112 2.943 3.269 . 0 0 "[ . 1 . 2 .]" 1
48 1 5 ILE MD 1 8 LYS H 3.611 . 5.241 4.049 3.941 4.243 . 0 0 "[ . 1 . 2 .]" 1
49 1 7 GLU HA 1 8 LYS H 2.935 . 4.012 3.549 3.526 3.566 . 0 0 "[ . 1 . 2 .]" 1
50 1 7 GLU HB2 1 8 LYS H 2.906 . 3.962 2.738 2.617 3.490 . 0 0 "[ . 1 . 2 .]" 1
51 1 9 PHE HA 1 9 PHE HB3 3.500 2.300 4.700 2.551 2.415 2.597 . 0 0 "[ . 1 . 2 .]" 1
52 1 5 ILE MD 1 9 PHE H 3.344 . 4.742 3.821 3.553 4.039 . 0 0 "[ . 1 . 2 .]" 1
53 1 6 VAL MG2 1 9 PHE H 3.800 2.300 5.300 5.268 5.214 5.308 0.008 14 0 "[ . 1 . 2 .]" 1
54 1 8 LYS HB3 1 9 PHE H 2.789 . 3.761 3.867 3.776 3.928 0.167 14 0 "[ . 1 . 2 .]" 1
55 1 8 LYS HG2 1 9 PHE H 3.390 . 4.827 4.513 4.031 4.977 0.150 4 0 "[ . 1 . 2 .]" 1
56 1 9 PHE H 1 9 PHE HA 2.860 . 3.882 2.903 2.890 2.923 . 0 0 "[ . 1 . 2 .]" 1
57 1 9 PHE H 1 9 PHE HB3 2.659 . 3.543 3.599 3.578 3.651 0.108 24 0 "[ . 1 . 2 .]" 1
58 1 9 PHE H 1 9 PHE HB2 2.755 . 3.704 2.376 2.298 2.615 . 0 0 "[ . 1 . 2 .]" 1
59 1 9 PHE H 1 9 PHE QD 3.260 2.238 4.282 2.636 2.485 3.152 . 0 0 "[ . 1 . 2 .]" 1
60 1 9 PHE H 1 10 ARG H 2.966 . 4.065 2.562 2.453 2.608 . 0 0 "[ . 1 . 2 .]" 1
61 1 10 ARG H 1 10 ARG HB3 3.160 . 4.408 3.612 3.591 3.653 . 0 0 "[ . 1 . 2 .]" 1
62 1 10 ARG H 1 10 ARG HB2 2.572 . 3.399 2.358 2.308 2.515 . 0 0 "[ . 1 . 2 .]" 1
63 1 10 ARG H 1 10 ARG HD2 3.497 . 5.025 4.986 4.110 5.178 0.153 11 0 "[ . 1 . 2 .]" 1
64 1 8 LYS HA 1 11 SER H 2.968 . 4.069 3.402 3.323 3.570 . 0 0 "[ . 1 . 2 .]" 1
65 1 10 ARG HB3 1 11 SER H 2.872 . 3.903 3.785 3.542 3.930 0.027 19 0 "[ . 1 . 2 .]" 1
66 1 10 ARG HB2 1 11 SER H 3.118 . 4.333 3.022 2.768 3.263 . 0 0 "[ . 1 . 2 .]" 1
67 1 12 ARG H 1 12 ARG HB2 2.911 . 3.970 2.617 2.497 2.837 . 0 0 "[ . 1 . 2 .]" 1
68 1 12 ARG H 1 12 ARG HG2 3.029 . 4.676 4.599 4.411 4.761 0.085 20 0 "[ . 1 . 2 .]" 1
69 1 13 GLY H 1 13 GLY HA3 2.682 . 3.581 2.883 2.873 2.900 . 0 0 "[ . 1 . 2 .]" 1
70 1 13 GLY H 1 13 GLY HA2 2.442 . 3.188 2.350 2.347 2.355 . 0 0 "[ . 1 . 2 .]" 1
71 1 14 ARG H 1 14 ARG HB2 2.415 . 3.144 2.421 2.314 2.776 . 0 0 "[ . 1 . 2 .]" 1
72 1 14 ARG HB3 1 14 ARG HD3 3.800 2.600 5.000 3.165 2.552 4.247 0.048 11 0 "[ . 1 . 2 .]" 1
73 1 14 ARG HD3 1 14 ARG HG3 2.748 2.170 3.580 2.803 2.458 3.047 . 0 0 "[ . 1 . 2 .]" 1
74 1 14 ARG HD3 1 14 ARG HG2 2.875 2.170 3.580 2.574 2.335 3.048 . 0 0 "[ . 1 . 2 .]" 1
75 1 15 ALA HA 1 15 ALA MB 2.980 2.490 3.470 2.158 2.157 2.159 0.333 3 0 "[ . 1 . 2 .]" 1
76 1 14 ARG HB2 1 15 ALA H 3.356 . 4.764 4.275 3.820 4.496 . 0 0 "[ . 1 . 2 .]" 1
77 1 16 GLN HA 1 16 GLN HB3 2.524 . 3.321 2.517 2.407 2.554 . 0 0 "[ . 1 . 2 .]" 1
78 1 16 GLN H 1 16 GLN HB3 2.902 . 3.955 3.577 2.582 3.634 . 0 0 "[ . 1 . 2 .]" 1
79 1 16 GLN HB3 1 17 VAL H 3.500 2.300 4.700 4.078 3.693 4.387 . 0 0 "[ . 1 . 2 .]" 1
80 1 16 GLN HA 1 16 GLN HB2 2.522 . 3.317 3.007 2.481 3.037 . 0 0 "[ . 1 . 2 .]" 1
81 1 16 GLN H 1 16 GLN HB2 2.886 . 3.927 2.496 2.379 3.626 . 0 0 "[ . 1 . 2 .]" 1
82 1 16 GLN HA 1 16 GLN HG3 3.200 2.400 4.000 2.996 2.352 3.757 0.048 3 0 "[ . 1 . 2 .]" 1
83 1 16 GLN H 1 16 GLN HG3 3.537 2.337 4.737 2.763 2.318 3.582 0.019 13 0 "[ . 1 . 2 .]" 1
84 1 16 GLN H 1 16 GLN HA 2.833 . 3.836 2.870 2.812 2.923 . 0 0 "[ . 1 . 2 .]" 1
85 1 16 GLN H 1 16 GLN HG2 3.084 . 4.273 3.318 1.914 3.862 . 0 0 "[ . 1 . 2 .]" 1
86 1 17 VAL HA 1 17 VAL HB 2.771 . 3.731 2.686 2.543 3.018 . 0 0 "[ . 1 . 2 .]" 1
87 1 17 VAL HA 1 17 VAL MG1 2.804 2.700 3.437 3.012 2.511 3.207 0.189 17 0 "[ . 1 . 2 .]" 1
88 1 17 VAL H 1 17 VAL HA 2.881 2.081 3.681 2.892 2.861 2.944 . 0 0 "[ . 1 . 2 .]" 1
89 1 17 VAL HB 1 17 VAL MG2 2.815 . 3.805 2.150 2.146 2.152 . 0 0 "[ . 1 . 2 .]" 1
90 1 17 VAL H 1 17 VAL HB 2.850 . 3.850 2.381 2.261 2.535 . 0 0 "[ . 1 . 2 .]" 1
91 1 17 VAL HB 1 17 VAL MG1 2.856 2.275 3.437 2.145 2.141 2.148 0.134 11 0 "[ . 1 . 2 .]" 1
92 1 17 VAL H 1 17 VAL MG1 2.856 2.275 3.437 2.654 2.192 3.705 0.268 17 0 "[ . 1 . 2 .]" 1
93 1 17 VAL MG1 1 18 GLN HA 3.256 2.456 4.056 3.279 3.067 3.524 . 0 0 "[ . 1 . 2 .]" 1
94 1 16 GLN HA 1 17 VAL H 2.786 . 3.756 3.400 3.237 3.544 . 0 0 "[ . 1 . 2 .]" 1
95 1 18 GLN H 1 18 GLN HA 2.800 . 3.600 2.917 2.871 2.960 . 0 0 "[ . 1 . 2 .]" 1
96 1 18 GLN HA 1 19 GLU H . 2.400 3.043 3.251 3.184 3.397 0.354 6 0 "[ . 1 . 2 .]" 1
97 1 18 GLN HA 1 18 GLN HG2 2.194 . 2.796 2.598 2.388 2.812 0.016 1 0 "[ . 1 . 2 .]" 1
98 1 18 GLN H 1 18 GLN HG2 2.571 . 3.397 3.024 2.412 3.457 0.060 7 0 "[ . 1 . 2 .]" 1
99 1 18 GLN HG2 1 19 GLU H 3.500 2.300 4.700 4.980 4.683 5.209 0.509 21 4 "[ .* 1 . 2+- *.]" 1
100 1 19 GLU HA 1 19 GLU HB3 2.800 2.400 3.200 2.466 2.421 2.548 . 0 0 "[ . 1 . 2 .]" 1
101 1 19 GLU HA 1 19 GLU HB2 2.886 2.288 3.484 3.037 3.031 3.039 . 0 0 "[ . 1 . 2 .]" 1
102 1 19 GLU H 1 19 GLU HB2 2.845 2.157 3.533 2.520 2.370 2.611 . 0 0 "[ . 1 . 2 .]" 1
103 1 19 GLU HA 1 19 GLU HG3 2.887 2.114 3.660 3.470 2.521 3.770 0.110 15 0 "[ . 1 . 2 .]" 1
104 1 19 GLU H 1 19 GLU HG3 2.748 . 3.692 3.164 2.288 3.832 0.140 6 0 "[ . 1 . 2 .]" 1
105 1 19 GLU HA 1 19 GLU HG2 2.802 2.139 3.465 2.742 2.416 3.676 0.211 6 0 "[ . 1 . 2 .]" 1
106 1 19 GLU H 1 19 GLU HG2 2.582 . 3.415 2.953 2.339 3.735 0.320 6 0 "[ . 1 . 2 .]" 1
107 1 19 GLU H 1 20 PHE H 3.275 . 4.616 2.267 2.202 2.465 . 0 0 "[ . 1 . 2 .]" 1
108 1 20 PHE HB3 1 20 PHE QD 3.800 2.600 4.000 2.430 2.417 2.439 0.183 25 0 "[ . 1 . 2 .]" 1
109 1 19 GLU HA 1 20 PHE H 2.752 . 3.699 3.386 3.341 3.449 . 0 0 "[ . 1 . 2 .]" 1
110 1 19 GLU HB2 1 20 PHE H 3.167 . 4.421 3.314 3.127 3.432 . 0 0 "[ . 1 . 2 .]" 1
111 1 20 PHE H 1 20 PHE HB3 3.261 . 4.590 3.408 3.349 3.466 . 0 0 "[ . 1 . 2 .]" 1
112 1 20 PHE H 1 20 PHE HB2 3.421 . 4.884 4.073 4.010 4.110 . 0 0 "[ . 1 . 2 .]" 1
113 1 20 PHE H 1 20 PHE HD1 3.418 . 4.878 4.722 4.587 4.813 . 0 0 "[ . 1 . 2 .]" 1
114 1 21 CYS H 1 21 CYS HB3 2.897 . 3.946 2.919 2.868 2.976 . 0 0 "[ . 1 . 2 .]" 1
115 1 20 PHE HB2 1 21 CYS H 3.634 . 5.285 2.388 2.228 2.537 . 0 0 "[ . 1 . 2 .]" 1
116 1 21 CYS H 1 21 CYS HB2 2.967 . 4.067 3.714 3.702 3.734 . 0 0 "[ . 1 . 2 .]" 1
117 1 22 ASP HA 1 22 ASP HB3 2.104 . 2.657 2.927 2.404 3.041 0.384 22 0 "[ . 1 . 2 .]" 1
118 1 22 ASP H 1 22 ASP HB3 2.897 . 3.946 2.750 2.484 3.639 . 0 0 "[ . 1 . 2 .]" 1
119 1 22 ASP HA 1 22 ASP HB2 2.458 . 3.213 2.624 2.496 3.044 . 0 0 "[ . 1 . 2 .]" 1
120 1 22 ASP H 1 22 ASP HB2 2.897 . 3.946 2.600 2.357 2.675 . 0 0 "[ . 1 . 2 .]" 1
121 1 21 CYS HA 1 22 ASP H 2.685 . 3.586 3.379 3.349 3.395 . 0 0 "[ . 1 . 2 .]" 1
122 1 22 ASP H 1 22 ASP HA 2.877 . 3.912 2.940 2.935 2.944 . 0 0 "[ . 1 . 2 .]" 1
123 1 23 TYR HA 1 23 TYR HB3 2.754 . 3.702 2.279 2.278 2.280 . 0 0 "[ . 1 . 2 .]" 1
124 1 23 TYR HB3 1 23 TYR HD1 2.719 . 3.643 3.614 3.577 3.641 . 0 0 "[ . 1 . 2 .]" 1
125 1 23 TYR HA 1 23 TYR HB2 2.747 . 3.690 2.875 2.863 2.888 . 0 0 "[ . 1 . 2 .]" 1
126 1 23 TYR HB2 1 23 TYR HD1 2.820 . 3.814 2.380 2.357 2.399 . 0 0 "[ . 1 . 2 .]" 1
127 1 23 TYR H 1 23 TYR HA 2.957 . 4.050 2.976 2.973 2.979 . 0 0 "[ . 1 . 2 .]" 1
128 1 23 TYR H 1 23 TYR HB2 . 3.200 3.668 3.303 3.275 3.329 . 0 0 "[ . 1 . 2 .]" 1
129 1 23 TYR H 1 23 TYR HD1 2.993 . 4.113 3.180 3.076 3.362 . 0 0 "[ . 1 . 2 .]" 1
130 1 23 TYR H 1 24 GLY H 2.782 . 3.750 2.697 2.664 2.713 . 0 0 "[ . 1 . 2 .]" 1
131 1 24 GLY H 1 24 GLY HA3 2.615 . 3.470 2.991 2.989 2.992 . 0 0 "[ . 1 . 2 .]" 1
132 1 24 GLY HA3 1 25 THR H 2.935 . 4.012 3.564 3.544 3.582 . 0 0 "[ . 1 . 2 .]" 1
133 1 24 GLY H 1 24 GLY HA2 2.629 . 3.493 2.539 2.521 2.550 . 0 0 "[ . 1 . 2 .]" 1
134 1 23 TYR HB3 1 24 GLY H 3.317 . 4.692 3.612 3.588 3.632 . 0 0 "[ . 1 . 2 .]" 1
135 1 25 THR HA 1 25 THR MG 2.882 2.340 3.424 2.361 2.326 2.410 0.014 11 0 "[ . 1 . 2 .]" 1
136 1 25 THR H 1 25 THR MG 2.451 . 3.202 2.723 2.505 3.071 . 0 0 "[ . 1 . 2 .]" 1
137 1 25 THR H 1 25 THR HA 2.810 . 3.797 2.972 2.942 2.993 . 0 0 "[ . 1 . 2 .]" 1
138 1 26 LYS H 1 26 LYS HB3 2.925 . 3.994 3.524 2.789 3.616 . 0 0 "[ . 1 . 2 .]" 1
139 1 26 LYS HB3 1 27 GLU H 2.857 . 3.877 2.981 1.887 3.685 . 0 0 "[ . 1 . 2 .]" 1
140 1 26 LYS H 1 26 LYS HB2 2.894 . 3.941 2.510 2.240 3.462 . 0 0 "[ . 1 . 2 .]" 1
141 1 26 LYS HB2 1 27 GLU H 2.757 . 3.707 2.132 1.898 3.323 . 0 0 "[ . 1 . 2 .]" 1
142 1 26 LYS H 1 26 LYS HA 2.726 . 3.655 2.904 2.877 2.912 . 0 0 "[ . 1 . 2 .]" 1
143 1 26 LYS H 1 26 LYS HD2 2.894 . 3.941 3.783 2.581 4.145 0.204 19 0 "[ . 1 . 2 .]" 1
144 1 26 LYS H 1 26 LYS HG2 2.976 . 4.083 3.387 1.853 4.687 0.604 13 1 "[ . 1 + . 2 .]" 1
145 1 27 GLU H 1 27 GLU HA 2.399 . 3.119 2.924 2.921 2.927 . 0 0 "[ . 1 . 2 .]" 1
146 1 27 GLU HA 1 30 MET HB3 1.954 . 3.432 2.852 2.433 3.141 . 0 0 "[ . 1 . 2 .]" 1
147 1 27 GLU HA 1 30 MET HB2 1.905 . 3.359 3.167 2.726 3.412 0.053 19 0 "[ . 1 . 2 .]" 1
148 1 27 GLU H 1 27 GLU HB3 2.461 . 3.218 3.583 3.552 3.601 0.383 4 0 "[ . 1 . 2 .]" 1
149 1 27 GLU HA 1 27 GLU HB2 2.828 2.300 3.449 3.021 3.010 3.026 . 0 0 "[ . 1 . 2 .]" 1
150 1 27 GLU H 1 27 GLU HB2 2.541 . 3.348 2.352 2.257 2.433 . 0 0 "[ . 1 . 2 .]" 1
151 1 27 GLU HA 1 27 GLU HG2 2.247 . 2.878 2.538 2.319 2.872 . 0 0 "[ . 1 . 2 .]" 1
152 1 27 GLU H 1 27 GLU HG2 2.594 . 3.435 3.063 2.332 3.512 0.077 19 0 "[ . 1 . 2 .]" 1
153 1 26 LYS H 1 27 GLU H 3.092 . 4.287 2.934 2.889 3.036 . 0 0 "[ . 1 . 2 .]" 1
154 1 28 GLU HA 1 31 LYS HB2 2.948 2.474 3.422 3.579 3.515 3.626 0.204 20 0 "[ . 1 . 2 .]" 1
155 1 27 GLU H 1 28 GLU H 2.878 . 3.914 2.460 2.444 2.494 . 0 0 "[ . 1 . 2 .]" 1
156 1 28 GLU H 1 29 CYS H 2.661 . 3.546 2.708 2.570 2.940 . 0 0 "[ . 1 . 2 .]" 1
157 1 28 GLU H 1 30 MET H 2.951 . 4.040 4.012 3.910 4.091 0.051 23 0 "[ . 1 . 2 .]" 1
158 1 29 CYS HA 1 29 CYS HB2 2.498 . 3.278 2.340 2.313 2.378 . 0 0 "[ . 1 . 2 .]" 1
159 1 29 CYS H 1 29 CYS HA . 3.000 3.173 2.879 2.868 2.903 0.132 22 0 "[ . 1 . 2 .]" 1
160 1 29 CYS H 1 29 CYS HB3 2.773 . 3.734 2.344 2.281 2.416 . 0 0 "[ . 1 . 2 .]" 1
161 1 29 CYS H 1 29 CYS HB2 2.730 . 3.661 2.947 2.853 3.060 . 0 0 "[ . 1 . 2 .]" 1
162 1 30 MET H 1 30 MET HB3 2.514 . 3.304 2.675 2.553 2.803 . 0 0 "[ . 1 . 2 .]" 1
163 1 30 MET H 1 30 MET HB2 2.422 . 3.155 2.475 2.365 2.588 . 0 0 "[ . 1 . 2 .]" 1
164 1 30 MET H 1 30 MET HG2 3.500 2.534 4.466 4.545 4.337 4.683 0.217 14 0 "[ . 1 . 2 .]" 1
165 1 29 CYS HB3 1 30 MET H 2.786 . 3.756 2.789 2.742 2.842 . 0 0 "[ . 1 . 2 .]" 1
166 1 30 MET H 1 30 MET HA 2.723 . 3.650 2.788 2.776 2.798 . 0 0 "[ . 1 . 2 .]" 1
167 1 30 MET H 1 31 LYS H 2.925 . 3.995 3.002 2.949 3.057 . 0 0 "[ . 1 . 2 .]" 1
168 1 31 LYS HA 1 31 LYS HB2 . 2.261 2.712 2.622 2.609 2.631 . 0 0 "[ . 1 . 2 .]" 1
169 1 31 LYS H 1 31 LYS HA 2.533 . 3.335 2.805 2.770 2.845 . 0 0 "[ . 1 . 2 .]" 1
170 1 31 LYS H 1 31 LYS HB2 2.340 . 3.025 2.242 2.225 2.253 . 0 0 "[ . 1 . 2 .]" 1
171 1 31 LYS HB2 1 32 ALA H 2.547 . 3.358 3.676 3.623 3.773 0.415 9 0 "[ . 1 . 2 .]" 1
172 1 31 LYS H 1 31 LYS HG3 2.977 . 4.085 4.258 4.167 4.444 0.359 12 0 "[ . 1 . 2 .]" 1
173 1 32 ALA H 1 32 ALA HA 2.307 . 2.972 2.928 2.902 2.942 . 0 0 "[ . 1 . 2 .]" 1
174 1 29 CYS HA 1 32 ALA MB 2.714 . 3.635 2.308 2.241 2.628 . 0 0 "[ . 1 . 2 .]" 1
175 1 32 ALA HA 1 32 ALA MB 2.856 2.378 3.334 2.152 2.140 2.157 0.238 2 0 "[ . 1 . 2 .]" 1
176 1 32 ALA H 1 32 ALA MB 2.011 . 2.516 2.278 2.202 2.331 . 0 0 "[ . 1 . 2 .]" 1
177 1 29 CYS HA 1 32 ALA H 3.235 . 4.543 3.146 3.060 3.214 . 0 0 "[ . 1 . 2 .]" 1
178 1 33 SER H 1 33 SER HB2 2.286 . 2.939 2.582 2.437 3.314 0.375 14 0 "[ . 1 . 2 .]" 1
179 1 32 ALA MB 1 33 SER H 2.726 . 3.655 3.035 2.912 3.131 . 0 0 "[ . 1 . 2 .]" 1
180 1 33 SER H 1 34 ASP H 2.697 . 3.606 2.984 2.812 3.026 . 0 0 "[ . 1 . 2 .]" 1
181 1 34 ASP HA 1 34 ASP HB3 2.815 2.202 3.428 2.702 2.374 3.029 . 0 0 "[ . 1 . 2 .]" 1
182 1 34 ASP HA 1 34 ASP HB2 2.298 . 2.958 2.580 2.438 3.032 0.074 23 0 "[ . 1 . 2 .]" 1
183 1 33 SER HA 1 34 ASP H 2.684 . 3.584 3.567 3.451 3.575 . 0 0 "[ . 1 . 2 .]" 1
184 1 34 ASP H 1 34 ASP HA 2.255 . 2.891 2.989 2.930 2.994 0.103 3 0 "[ . 1 . 2 .]" 1
185 1 34 ASP H 1 34 ASP HB3 3.033 . 4.183 3.015 2.592 3.815 . 0 0 "[ . 1 . 2 .]" 1
186 1 34 ASP H 1 34 ASP HB2 2.906 . 3.962 3.224 2.450 3.947 . 0 0 "[ . 1 . 2 .]" 1
187 1 35 ALA H 1 35 ALA HA 2.800 2.139 3.461 2.989 2.982 3.000 . 0 0 "[ . 1 . 2 .]" 1
188 1 35 ALA HA 1 35 ALA MB 2.086 . 2.630 2.154 2.147 2.159 . 0 0 "[ . 1 . 2 .]" 1
189 1 35 ALA H 1 35 ALA MB 2.029 . 2.544 2.612 2.535 2.641 0.097 20 0 "[ . 1 . 2 .]" 1
190 1 34 ASP HA 1 35 ALA H 2.415 . 3.144 2.791 2.730 2.912 . 0 0 "[ . 1 . 2 .]" 1
191 1 36 ASP HA 1 36 ASP HB3 2.823 2.260 3.386 2.601 2.349 3.040 . 0 0 "[ . 1 . 2 .]" 1
192 1 36 ASP H 1 36 ASP HB3 2.724 . 3.652 3.236 2.538 3.689 0.037 2 0 "[ . 1 . 2 .]" 1
193 1 36 ASP HA 1 36 ASP HB2 2.981 2.490 3.472 2.800 2.495 3.041 . 0 0 "[ . 1 . 2 .]" 1
194 1 36 ASP H 1 36 ASP HB2 2.542 . 3.350 2.820 2.390 3.598 0.248 22 0 "[ . 1 . 2 .]" 1
195 1 35 ALA HA 1 36 ASP H 2.076 . 2.615 2.689 2.643 2.724 0.109 21 0 "[ . 1 . 2 .]" 1
196 1 35 ALA MB 1 36 ASP H 3.200 2.400 4.000 2.265 2.159 2.359 0.241 24 0 "[ . 1 . 2 .]" 1
197 1 37 ARG H 1 37 ARG HB3 2.825 . 3.823 3.585 3.568 3.596 . 0 0 "[ . 1 . 2 .]" 1
198 1 37 ARG H 1 37 ARG HB2 2.800 . 3.800 2.409 2.323 2.513 . 0 0 "[ . 1 . 2 .]" 1
199 1 37 ARG HA 1 37 ARG HG2 2.774 . 3.736 2.776 2.389 3.131 . 0 0 "[ . 1 . 2 .]" 1
200 1 37 ARG H 1 37 ARG HG2 2.406 . 3.130 2.527 2.038 3.358 0.228 24 0 "[ . 1 . 2 .]" 1
201 1 36 ASP HB3 1 37 ARG H 3.291 . 4.645 4.338 3.898 4.595 . 0 0 "[ . 1 . 2 .]" 1
202 1 36 ASP HB2 1 37 ARG H 3.285 . 4.634 4.190 3.915 4.493 . 0 0 "[ . 1 . 2 .]" 1
203 1 36 ASP H 1 37 ARG H 2.706 . 3.622 2.743 2.667 2.849 . 0 0 "[ . 1 . 2 .]" 1
204 1 37 ARG H 1 37 ARG HD2 3.688 2.900 4.300 4.294 3.882 4.532 0.232 15 0 "[ . 1 . 2 .]" 1
205 1 38 PRO HA 1 39 CYS H 2.747 . 3.690 3.306 3.268 3.330 . 0 0 "[ . 1 . 2 .]" 1
206 1 39 CYS H 1 39 CYS HA 2.648 . 3.524 2.361 2.358 2.364 . 0 0 "[ . 1 . 2 .]" 1
207 1 39 CYS H 1 39 CYS HB3 3.049 . 4.211 3.567 3.511 3.671 . 0 0 "[ . 1 . 2 .]" 1
208 1 39 CYS H 1 39 CYS HB2 3.097 2.800 4.200 3.020 2.950 3.049 . 0 0 "[ . 1 . 2 .]" 1
209 1 40 ARG HA 1 40 ARG HB2 2.804 2.197 3.411 2.702 2.465 3.104 . 0 0 "[ . 1 . 2 .]" 1
210 1 40 ARG H 1 40 ARG QB 2.237 . 2.863 2.458 2.219 2.600 . 0 0 "[ . 1 . 2 .]" 1
211 1 40 ARG H 1 40 ARG HB3 3.173 . 4.431 2.941 2.508 3.631 . 0 0 "[ . 1 . 2 .]" 1
212 1 40 ARG H 1 40 ARG HG2 3.200 2.400 4.000 2.792 2.174 4.569 0.569 17 1 "[ . 1 . + 2 .]" 1
213 1 40 ARG H 1 41 LYS H 2.969 . 4.071 2.633 2.523 2.693 . 0 0 "[ . 1 . 2 .]" 1
214 1 41 LYS HG2 1 42 LEU H 3.018 . 4.156 4.306 4.143 4.388 0.232 23 0 "[ . 1 . 2 .]" 1
215 1 40 ARG HA 1 41 LYS H 3.191 . 4.464 3.415 3.298 3.473 . 0 0 "[ . 1 . 2 .]" 1
216 1 41 LYS H 1 42 LEU H 3.483 . 5.000 3.183 2.862 3.573 . 0 0 "[ . 1 . 2 .]" 1
217 1 42 LEU HA 1 42 LEU MD2 2.331 . 3.010 2.161 2.082 2.213 . 0 0 "[ . 1 . 2 .]" 1
218 1 42 LEU H 1 42 LEU HA 2.439 . 3.182 2.884 2.819 2.990 . 0 0 "[ . 1 . 2 .]" 1
219 1 42 LEU HB2 1 43 HIS H 3.438 . 4.915 3.475 3.260 3.741 . 0 0 "[ . 1 . 2 .]" 1
220 1 42 LEU MD1 1 42 LEU MD2 2.809 2.199 2.900 2.074 2.046 2.092 0.153 5 0 "[ . 1 . 2 .]" 1
221 1 42 LEU H 1 42 LEU MD1 2.754 . 3.702 3.391 3.244 3.639 . 0 0 "[ . 1 . 2 .]" 1
222 1 42 LEU HB2 1 42 LEU MD2 2.326 . 3.002 3.196 3.178 3.210 0.208 17 0 "[ . 1 . 2 .]" 1
223 1 41 LYS HA 1 42 LEU H 2.641 . 3.513 3.508 3.310 3.591 0.078 17 0 "[ . 1 . 2 .]" 1
224 1 42 LEU H 1 42 LEU HB2 2.452 . 3.203 2.503 2.357 2.753 . 0 0 "[ . 1 . 2 .]" 1
225 1 42 LEU HA 1 43 HIS H 2.669 . 3.560 3.392 3.277 3.472 . 0 0 "[ . 1 . 2 .]" 1
226 1 43 HIS H 1 43 HIS HB2 3.388 . 4.823 2.397 2.316 2.477 . 0 0 "[ . 1 . 2 .]" 1
227 1 44 PHE HA 1 44 PHE HB3 2.850 2.800 3.850 2.449 2.428 2.483 0.372 15 0 "[ . 1 . 2 .]" 1
228 1 44 PHE HA 1 44 PHE HB2 2.753 2.700 3.700 2.512 2.476 2.534 0.224 2 0 "[ . 1 . 2 .]" 1
229 1 44 PHE HA 1 45 ARG H 2.814 2.400 3.804 2.206 2.198 2.226 0.202 20 0 "[ . 1 . 2 .]" 1
230 1 44 PHE HA 1 79 ASP H 3.547 2.603 4.491 4.454 4.236 4.551 0.060 9 0 "[ . 1 . 2 .]" 1
231 1 44 PHE HB2 1 44 PHE HD1 2.773 . 3.734 2.459 2.395 2.529 . 0 0 "[ . 1 . 2 .]" 1
232 1 43 HIS HA 1 44 PHE H 2.589 . 3.427 2.428 2.337 2.596 . 0 0 "[ . 1 . 2 .]" 1
233 1 43 HIS HB2 1 44 PHE H 3.016 . 4.153 3.901 3.587 4.053 . 0 0 "[ . 1 . 2 .]" 1
234 1 44 PHE H 1 44 PHE HB3 3.296 . 4.654 2.522 2.453 2.582 . 0 0 "[ . 1 . 2 .]" 1
235 1 44 PHE H 1 44 PHE HB2 3.276 . 4.618 3.652 3.619 3.679 . 0 0 "[ . 1 . 2 .]" 1
236 1 45 ARG HA 1 45 ARG QB 2.272 . 2.917 2.439 2.326 2.532 . 0 0 "[ . 1 . 2 .]" 1
237 1 45 ARG HA 1 45 ARG HB2 2.602 . 3.448 2.796 2.415 3.040 . 0 0 "[ . 1 . 2 .]" 1
238 1 45 ARG QB 1 79 ASP H 3.800 . 5.600 4.104 3.476 4.320 . 0 0 "[ . 1 . 2 .]" 1
239 1 45 ARG QB 1 45 ARG HD2 3.200 2.600 3.800 2.887 2.377 3.429 0.223 8 0 "[ . 1 . 2 .]" 1
240 1 45 ARG H 1 45 ARG HG3 . 3.700 4.135 4.070 3.540 4.554 0.419 12 0 "[ . 1 . 2 .]" 1
241 1 45 ARG HA 1 45 ARG HG2 3.015 . 4.151 2.837 2.350 3.739 . 0 0 "[ . 1 . 2 .]" 1
242 1 44 PHE HB3 1 45 ARG H . 3.600 4.310 4.264 4.220 4.330 0.020 20 0 "[ . 1 . 2 .]" 1
243 1 45 ARG H 1 45 ARG HA 3.391 2.500 4.500 2.974 2.967 2.981 . 0 0 "[ . 1 . 2 .]" 1
244 1 45 ARG H 1 45 ARG HB2 3.182 2.500 4.447 2.590 2.285 3.056 0.215 11 0 "[ . 1 . 2 .]" 1
245 1 45 ARG H 1 45 ARG QG 3.236 2.400 4.545 3.480 2.364 4.075 0.036 7 0 "[ . 1 . 2 .]" 1
246 1 45 ARG H 1 78 ILE HA 3.800 3.700 4.600 4.891 4.593 5.007 0.407 5 0 "[ . 1 . 2 .]" 1
247 1 45 ARG H 1 79 ASP H 2.800 . 3.600 3.334 3.083 3.510 . 0 0 "[ . 1 . 2 .]" 1
248 1 46 ARG H 1 46 ARG HB3 2.563 . 3.384 2.994 2.801 3.373 . 0 0 "[ . 1 . 2 .]" 1
249 1 46 ARG H 1 46 ARG HB2 2.815 . 3.374 3.598 2.096 3.709 0.335 19 0 "[ . 1 . 2 .]" 1
250 1 46 ARG HD2 1 46 ARG HG2 2.466 . 3.226 2.794 2.413 3.034 . 0 0 "[ . 1 . 2 .]" 1
251 1 46 ARG H 1 46 ARG HG3 3.200 2.200 4.200 2.728 1.904 4.083 0.296 22 0 "[ . 1 . 2 .]" 1
252 1 46 ARG H 1 46 ARG HG2 3.045 . 4.204 2.019 1.813 3.504 0.073 18 0 "[ . 1 . 2 .]" 1
253 1 45 ARG HA 1 46 ARG H 2.585 . 3.421 2.194 2.172 2.211 . 0 0 "[ . 1 . 2 .]" 1
254 1 46 ARG H 1 46 ARG HD2 3.662 . 5.338 4.429 3.056 5.340 0.002 21 0 "[ . 1 . 2 .]" 1
255 1 47 ILE H 1 47 ILE HA 2.097 . 2.647 2.964 2.927 2.982 0.335 25 0 "[ . 1 . 2 .]" 1
256 1 47 ILE H 1 47 ILE HB 2.870 . 3.900 3.674 3.634 3.743 . 0 0 "[ . 1 . 2 .]" 1
257 1 47 ILE HB 1 48 ILE H 3.230 . 4.534 3.477 3.051 3.820 . 0 0 "[ . 1 . 2 .]" 1
258 1 47 ILE HA 1 47 ILE MD 3.200 2.200 4.200 3.993 3.656 4.154 . 0 0 "[ . 1 . 2 .]" 1
259 1 47 ILE HB 1 47 ILE MD 2.519 . 3.312 2.213 2.180 2.271 . 0 0 "[ . 1 . 2 .]" 1
260 1 47 ILE MD 1 47 ILE HG12 2.834 2.292 3.458 2.151 2.143 2.163 0.149 15 0 "[ . 1 . 2 .]" 1
261 1 47 ILE H 1 47 ILE MD 2.759 . 3.711 3.675 3.586 3.774 0.063 25 0 "[ . 1 . 2 .]" 1
262 1 47 ILE MD 1 75 HIS HB3 3.859 2.765 4.953 2.965 2.684 3.658 0.081 10 0 "[ . 1 . 2 .]" 1
263 1 47 ILE MD 1 75 HIS HB2 3.859 2.765 4.953 3.904 3.474 4.598 . 0 0 "[ . 1 . 2 .]" 1
264 1 47 ILE MD 1 76 TYR HA 3.339 2.500 3.900 3.907 3.292 4.105 0.205 22 0 "[ . 1 . 2 .]" 1
265 1 47 ILE MD 1 77 GLU QB 3.200 2.200 4.200 3.148 2.270 4.188 . 0 0 "[ . 1 . 2 .]" 1
266 1 47 ILE MD 1 77 GLU QG 4.200 2.400 6.000 2.937 2.311 3.580 0.089 17 0 "[ . 1 . 2 .]" 1
267 1 47 ILE H 1 47 ILE HG13 2.647 . 3.523 2.056 1.868 2.281 . 0 0 "[ . 1 . 2 .]" 1
268 1 47 ILE HA 1 47 ILE HG12 3.255 2.374 4.136 3.991 3.846 4.214 0.078 8 0 "[ . 1 . 2 .]" 1
269 1 47 ILE HA 1 47 ILE MG 2.396 . 3.113 2.287 2.225 2.366 . 0 0 "[ . 1 . 2 .]" 1
270 1 47 ILE HB 1 47 ILE MG 2.872 2.227 3.517 2.149 2.144 2.153 0.083 2 0 "[ . 1 . 2 .]" 1
271 1 47 ILE H 1 47 ILE MG 3.200 2.400 4.000 2.637 2.411 2.815 . 0 0 "[ . 1 . 2 .]" 1
272 1 46 ARG HA 1 47 ILE H 2.348 . 3.037 2.326 2.238 2.408 . 0 0 "[ . 1 . 2 .]" 1
273 1 47 ILE H 1 47 ILE HG12 2.938 . 4.017 2.604 2.257 3.197 . 0 0 "[ . 1 . 2 .]" 1
274 1 47 ILE H 1 77 GLU H 3.276 2.476 4.076 3.098 2.732 3.356 . 0 0 "[ . 1 . 2 .]" 1
275 1 48 ILE HB 1 48 ILE HG12 2.546 . 3.356 3.004 2.755 3.040 . 0 0 "[ . 1 . 2 .]" 1
276 1 48 ILE HA 1 48 ILE MD 3.607 2.758 4.456 4.070 3.620 4.134 . 0 0 "[ . 1 . 2 .]" 1
277 1 48 ILE HB 1 48 ILE MD 2.856 2.102 3.610 2.324 2.143 2.414 . 0 0 "[ . 1 . 2 .]" 1
278 1 48 ILE MD 1 48 ILE HG12 2.822 2.205 3.439 2.149 2.145 2.154 0.060 14 0 "[ . 1 . 2 .]" 1
279 1 48 ILE H 1 48 ILE MD 3.061 . 3.917 3.629 3.481 3.749 . 0 0 "[ . 1 . 2 .]" 1
280 1 48 ILE HA 1 48 ILE MG 2.314 . 2.983 2.284 2.242 2.420 . 0 0 "[ . 1 . 2 .]" 1
281 1 48 ILE HB 1 48 ILE MG 2.043 . 2.565 2.145 2.140 2.149 . 0 0 "[ . 1 . 2 .]" 1
282 1 48 ILE H 1 48 ILE MG 2.560 . 3.379 2.679 2.185 2.925 . 0 0 "[ . 1 . 2 .]" 1
283 1 47 ILE HA 1 48 ILE H 2.260 . 2.898 2.120 2.104 2.154 . 0 0 "[ . 1 . 2 .]" 1
284 1 48 ILE H 1 48 ILE HB 2.697 . 3.606 3.730 3.654 3.840 0.234 25 0 "[ . 1 . 2 .]" 1
285 1 48 ILE H 1 48 ILE HG12 2.762 . 3.716 2.036 1.805 3.065 0.003 11 0 "[ . 1 . 2 .]" 1
286 1 49 ASN HA 1 49 ASN HB3 2.794 2.500 3.700 2.449 2.367 2.527 0.133 20 0 "[ . 1 . 2 .]" 1
287 1 49 ASN HA 1 49 ASN HB2 . 2.600 3.412 2.981 2.428 3.044 0.172 15 0 "[ . 1 . 2 .]" 1
288 1 48 ILE HA 1 49 ASN H 2.356 . 3.050 2.381 2.261 2.399 . 0 0 "[ . 1 . 2 .]" 1
289 1 48 ILE HB 1 49 ASN H 3.312 . 4.683 2.695 2.635 3.102 . 0 0 "[ . 1 . 2 .]" 1
290 1 49 ASN H 1 49 ASN HB3 3.147 . 4.385 3.791 3.015 3.923 . 0 0 "[ . 1 . 2 .]" 1
291 1 49 ASN H 1 49 ASN HB2 3.277 . 4.619 2.878 2.542 3.827 . 0 0 "[ . 1 . 2 .]" 1
292 1 49 ASN H 1 49 ASN HD21 3.320 2.200 4.200 3.977 2.649 4.197 . 0 0 "[ . 1 . 2 .]" 1
293 1 51 HIS HA 1 51 HIS HB3 2.873 2.045 3.701 2.565 2.400 3.033 . 0 0 "[ . 1 . 2 .]" 1
294 1 51 HIS HA 1 51 HIS HB2 2.800 . 4.000 2.948 2.481 3.036 . 0 0 "[ . 1 . 2 .]" 1
295 1 52 THR HA 1 53 ASP H 2.338 . 3.021 2.444 2.402 2.466 . 0 0 "[ . 1 . 2 .]" 1
296 1 52 THR H 1 52 THR HB 2.382 . 3.091 2.204 2.164 2.299 . 0 0 "[ . 1 . 2 .]" 1
297 1 52 THR HA 1 52 THR MG 2.847 2.300 3.478 2.660 2.626 2.684 . 0 0 "[ . 1 . 2 .]" 1
298 1 52 THR MG 1 53 ASP H 2.875 2.170 3.580 2.171 2.121 2.277 0.049 20 0 "[ . 1 . 2 .]" 1
299 1 52 THR MG 1 74 VAL HA 3.800 2.600 5.000 4.961 4.635 5.082 0.082 4 0 "[ . 1 . 2 .]" 1
300 1 52 THR MG 1 74 VAL MG2 3.200 2.400 4.000 3.707 3.181 4.080 0.080 1 0 "[ . 1 . 2 .]" 1
301 1 51 HIS HA 1 52 THR H 2.843 . 3.854 2.208 2.173 2.224 . 0 0 "[ . 1 . 2 .]" 1
302 1 52 THR H 1 52 THR HA 2.695 . 3.603 2.948 2.926 2.972 . 0 0 "[ . 1 . 2 .]" 1
303 1 52 THR H 1 53 ASP H 3.717 . 5.444 4.628 4.594 4.651 . 0 0 "[ . 1 . 2 .]" 1
304 1 53 ASP HA 1 53 ASP HB3 2.622 . 3.481 2.625 2.409 3.038 . 0 0 "[ . 1 . 2 .]" 1
305 1 53 ASP H 1 53 ASP HB3 2.690 . 3.595 3.330 2.487 3.641 0.046 20 0 "[ . 1 . 2 .]" 1
306 1 53 ASP HA 1 53 ASP HB2 2.836 . 3.841 2.896 2.495 3.040 . 0 0 "[ . 1 . 2 .]" 1
307 1 53 ASP H 1 53 ASP HB2 2.809 . 3.795 2.509 2.299 3.618 . 0 0 "[ . 1 . 2 .]" 1
308 1 53 ASP HB2 1 56 LEU MD1 3.500 2.300 4.700 2.987 2.319 4.556 . 0 0 "[ . 1 . 2 .]" 1
309 1 53 ASP H 1 56 LEU MD1 3.803 2.520 5.086 2.666 2.411 3.574 0.109 15 0 "[ . 1 . 2 .]" 1
310 1 53 ASP H 1 54 GLU HG3 3.500 . 5.300 5.586 5.502 5.694 0.394 20 0 "[ . 1 . 2 .]" 1
311 1 53 ASP H 1 56 LEU HB2 3.503 2.003 5.003 4.877 4.546 5.079 0.076 20 0 "[ . 1 . 2 .]" 1
312 1 52 THR MG 1 54 GLU HA 3.500 . 5.100 3.791 3.601 4.049 . 0 0 "[ . 1 . 2 .]" 1
313 1 54 GLU HA 1 54 GLU HB2 . 2.200 2.618 3.010 3.007 3.013 0.395 18 0 "[ . 1 . 2 .]" 1
314 1 54 GLU HA 1 54 GLU HG3 . 2.600 3.307 3.037 2.890 3.141 . 0 0 "[ . 1 . 2 .]" 1
315 1 54 GLU H 1 54 GLU HA 2.609 . 3.460 2.845 2.749 2.903 . 0 0 "[ . 1 . 2 .]" 1
316 1 54 GLU HA 1 54 GLU HB3 2.817 2.400 3.547 2.406 2.378 2.439 0.022 17 0 "[ . 1 . 2 .]" 1
317 1 54 GLU H 1 54 GLU HB3 2.625 . 3.486 3.570 3.560 3.592 0.106 15 0 "[ . 1 . 2 .]" 1
318 1 54 GLU H 1 54 GLU HB2 2.252 . 2.886 2.567 2.546 2.607 . 0 0 "[ . 1 . 2 .]" 1
319 1 54 GLU H 1 54 GLU HG3 2.597 . 3.440 1.821 1.744 1.910 0.010 20 0 "[ . 1 . 2 .]" 1
320 1 54 GLU HA 1 54 GLU HG2 2.800 2.025 3.575 2.546 2.503 2.573 . 0 0 "[ . 1 . 2 .]" 1
321 1 54 GLU H 1 54 GLU HG2 2.378 . 3.085 3.148 3.091 3.192 0.107 19 0 "[ . 1 . 2 .]" 1
322 1 53 ASP HA 1 54 GLU H 2.193 . 2.794 2.182 2.166 2.223 . 0 0 "[ . 1 . 2 .]" 1
323 1 53 ASP HB2 1 54 GLU H 3.279 . 4.623 4.235 3.372 4.443 . 0 0 "[ . 1 . 2 .]" 1
324 1 54 GLU H 1 55 SER H 2.847 . 3.860 2.963 2.814 3.147 . 0 0 "[ . 1 . 2 .]" 1
325 1 55 SER H 1 55 SER QB 2.338 . 3.021 2.370 2.252 2.863 . 0 0 "[ . 1 . 2 .]" 1
326 1 54 GLU HA 1 55 SER H 2.973 . 4.078 3.350 3.311 3.423 . 0 0 "[ . 1 . 2 .]" 1
327 1 55 SER H 1 55 SER HA 2.769 . 3.728 2.916 2.868 2.945 . 0 0 "[ . 1 . 2 .]" 1
328 1 55 SER H 1 55 SER HB2 2.541 . 3.348 2.751 2.372 3.607 0.259 1 0 "[ . 1 . 2 .]" 1
329 1 55 SER H 1 56 LEU H 2.726 . 3.655 2.349 2.221 2.551 . 0 0 "[ . 1 . 2 .]" 1
330 1 56 LEU HA 1 56 LEU MD2 2.830 2.208 3.452 2.237 2.158 2.270 0.050 20 0 "[ . 1 . 2 .]" 1
331 1 56 LEU HB2 1 56 LEU MD1 2.896 . 3.944 2.235 2.197 2.285 . 0 0 "[ . 1 . 2 .]" 1
332 1 56 LEU H 1 56 LEU HB2 2.349 . 3.039 2.382 2.234 2.581 . 0 0 "[ . 1 . 2 .]" 1
333 1 56 LEU MD1 1 56 LEU MD2 . 2.400 2.711 2.087 2.077 2.097 0.323 8 0 "[ . 1 . 2 .]" 1
334 1 56 LEU H 1 56 LEU MD1 2.818 . 3.811 3.130 3.058 3.498 . 0 0 "[ . 1 . 2 .]" 1
335 1 56 LEU H 1 56 LEU MD2 3.200 2.538 4.200 3.710 2.970 3.960 . 0 0 "[ . 1 . 2 .]" 1
336 1 56 LEU MD2 1 57 GLY H 3.202 . 4.484 3.936 3.546 4.120 . 0 0 "[ . 1 . 2 .]" 1
337 1 56 LEU H 1 56 LEU HA 2.553 . 3.368 2.882 2.849 2.915 . 0 0 "[ . 1 . 2 .]" 1
338 1 56 LEU H 1 56 LEU HB3 2.550 . 3.363 3.559 3.526 3.579 0.216 20 0 "[ . 1 . 2 .]" 1
339 1 56 LEU H 1 57 GLY H 3.500 2.687 4.313 4.445 4.361 4.570 0.257 11 0 "[ . 1 . 2 .]" 1
340 1 57 GLY H 1 57 GLY HA3 2.841 2.096 3.586 2.811 2.798 2.865 . 0 0 "[ . 1 . 2 .]" 1
341 1 57 GLY HA3 1 58 ASP H 2.434 . 3.174 2.206 2.163 2.282 . 0 0 "[ . 1 . 2 .]" 1
342 1 57 GLY H 1 57 GLY HA2 2.859 2.103 3.615 2.356 2.352 2.359 . 0 0 "[ . 1 . 2 .]" 1
343 1 57 GLY HA2 1 58 ASP H 2.546 . 3.356 3.088 2.949 3.193 . 0 0 "[ . 1 . 2 .]" 1
344 1 56 LEU HB2 1 57 GLY H 3.091 . 4.285 4.422 4.348 4.517 0.232 16 0 "[ . 1 . 2 .]" 1
345 1 56 LEU MD1 1 57 GLY H 3.597 . 5.214 5.465 5.288 5.532 0.318 10 0 "[ . 1 . 2 .]" 1
346 1 58 ASP H 1 59 CYS HB2 3.232 . 4.538 4.324 3.612 4.761 0.223 11 0 "[ . 1 . 2 .]" 1
347 1 59 CYS H 1 59 CYS HB3 3.056 . 4.223 3.940 3.536 4.117 . 0 0 "[ . 1 . 2 .]" 1
348 1 59 CYS H 1 59 CYS HB2 2.966 . 4.066 3.053 2.227 3.337 . 0 0 "[ . 1 . 2 .]" 1
349 1 58 ASP HA 1 59 CYS H 3.097 . 4.296 2.887 2.213 3.585 . 0 0 "[ . 1 . 2 .]" 1
350 1 60 SER H 1 60 SER HA 2.454 . 3.207 2.698 2.353 2.962 . 0 0 "[ . 1 . 2 .]" 1
351 1 60 SER HA 1 61 PHE H 2.887 . 3.929 2.795 2.720 2.917 . 0 0 "[ . 1 . 2 .]" 1
352 1 61 PHE H 1 61 PHE HB3 2.884 . 3.924 2.621 2.333 2.679 . 0 0 "[ . 1 . 2 .]" 1
353 1 61 PHE H 1 61 PHE HB2 2.718 . 3.641 2.687 2.529 3.645 0.004 9 0 "[ . 1 . 2 .]" 1
354 1 61 PHE H 1 61 PHE HD2 3.514 2.378 4.650 4.499 2.243 4.832 0.182 5 0 "[ . 1 . 2 .]" 1
355 1 61 PHE H 1 62 LEU H 2.835 . 3.840 3.003 2.972 3.041 . 0 0 "[ . 1 . 2 .]" 1
356 1 62 LEU HA 1 62 LEU MD1 2.655 2.600 3.536 3.439 2.122 3.814 0.478 16 0 "[ . 1 . 2 .]" 1
357 1 62 LEU H 1 62 LEU HA 2.824 2.206 3.442 2.749 2.709 2.815 . 0 0 "[ . 1 . 2 .]" 1
358 1 62 LEU HB3 1 62 LEU MD1 2.451 . 3.202 2.760 2.186 3.205 0.003 21 0 "[ . 1 . 2 .]" 1
359 1 62 LEU HB3 1 63 ASN H 2.774 . 3.736 3.950 3.832 4.087 0.351 3 0 "[ . 1 . 2 .]" 1
360 1 62 LEU HB2 1 63 ASN H 3.500 2.500 4.500 3.280 3.122 3.437 . 0 0 "[ . 1 . 2 .]" 1
361 1 62 LEU HB2 1 62 LEU MD1 2.359 . 3.054 2.273 2.150 3.188 0.134 16 0 "[ . 1 . 2 .]" 1
362 1 62 LEU MD1 1 62 LEU HG 2.800 . 3.491 2.146 2.121 2.151 . 0 0 "[ . 1 . 2 .]" 1
363 1 62 LEU HA 1 62 LEU MD2 2.800 . 3.800 2.648 2.080 3.709 . 0 0 "[ . 1 . 2 .]" 1
364 1 62 LEU HB3 1 62 LEU MD2 2.359 . 3.054 2.266 2.151 3.203 0.149 16 0 "[ . 1 . 2 .]" 1
365 1 62 LEU HB2 1 62 LEU MD2 2.359 . 3.054 2.940 2.387 3.201 0.147 10 0 "[ . 1 . 2 .]" 1
366 1 62 LEU MD2 1 62 LEU HG 2.774 . 3.736 2.152 2.137 2.155 . 0 0 "[ . 1 . 2 .]" 1
367 1 59 CYS HB3 1 62 LEU H 3.161 . 5.410 5.649 5.340 5.793 0.383 8 0 "[ . 1 . 2 .]" 1
368 1 61 PHE HA 1 62 LEU H 3.202 . 4.483 3.518 3.460 3.584 . 0 0 "[ . 1 . 2 .]" 1
369 1 62 LEU H 1 62 LEU HB3 3.082 . 4.269 3.573 3.547 3.598 . 0 0 "[ . 1 . 2 .]" 1
370 1 62 LEU H 1 62 LEU HB2 2.955 . 4.046 2.389 2.286 2.628 . 0 0 "[ . 1 . 2 .]" 1
371 1 62 LEU H 1 62 LEU MD1 2.952 . 4.042 2.697 1.725 3.589 0.137 11 0 "[ . 1 . 2 .]" 1
372 1 63 ASN H 1 63 ASN HA 2.785 . 3.754 2.953 2.932 2.976 . 0 0 "[ . 1 . 2 .]" 1
373 1 63 ASN HA 1 63 ASN HB3 . 2.700 3.096 2.763 2.408 3.044 0.292 1 0 "[ . 1 . 2 .]" 1
374 1 63 ASN HA 1 63 ASN HB2 . 2.600 3.062 2.826 2.490 3.041 0.110 9 0 "[ . 1 . 2 .]" 1
375 1 63 ASN H 1 63 ASN HB2 2.929 . 4.002 3.065 2.749 3.923 . 0 0 "[ . 1 . 2 .]" 1
376 1 62 LEU HA 1 63 ASN H 3.550 . 5.125 3.475 3.429 3.502 . 0 0 "[ . 1 . 2 .]" 1
377 1 62 LEU MD1 1 63 ASN H 3.457 . 4.951 4.641 4.016 4.981 0.030 18 0 "[ . 1 . 2 .]" 1
378 1 63 ASN H 1 63 ASN HB3 3.465 . 4.965 3.536 2.948 3.936 . 0 0 "[ . 1 . 2 .]" 1
379 1 63 ASN H 1 64 THR H 2.919 . 3.984 2.511 2.393 2.634 . 0 0 "[ . 1 . 2 .]" 1
380 1 64 THR HA 1 64 THR MG 2.431 . 3.170 2.676 2.184 3.204 0.034 11 0 "[ . 1 . 2 .]" 1
381 1 64 THR HB 1 64 THR MG 2.800 2.343 3.257 2.143 2.136 2.148 0.207 20 0 "[ . 1 . 2 .]" 1
382 1 64 THR H 1 64 THR MG 2.565 . 3.387 2.660 2.046 3.230 . 0 0 "[ . 1 . 2 .]" 1
383 1 62 LEU HB2 1 64 THR H 3.347 . 4.747 4.996 4.907 5.111 0.364 24 0 "[ . 1 . 2 .]" 1
384 1 63 ASN HA 1 64 THR H 3.549 . 5.124 3.557 3.547 3.562 . 0 0 "[ . 1 . 2 .]" 1
385 1 64 THR H 1 64 THR HB 2.955 . 4.046 3.539 3.108 3.709 . 0 0 "[ . 1 . 2 .]" 1
386 1 65 CYS HA 1 65 CYS HB3 3.500 2.900 4.200 2.911 2.866 2.953 0.034 4 0 "[ . 1 . 2 .]" 1
387 1 65 CYS H 1 65 CYS HA 2.800 . 3.600 2.926 2.879 2.954 . 0 0 "[ . 1 . 2 .]" 1
388 1 65 CYS H 1 65 CYS HB3 3.062 . 4.146 3.181 3.071 3.284 . 0 0 "[ . 1 . 2 .]" 1
389 1 65 CYS HB3 1 67 HIS H 3.800 2.600 5.000 5.225 5.152 5.333 0.333 16 0 "[ . 1 . 2 .]" 1
390 1 65 CYS H 1 65 CYS HB2 2.955 . 4.046 2.115 2.049 2.185 . 0 0 "[ . 1 . 2 .]" 1
391 1 64 THR HA 1 65 CYS H 3.142 . 4.376 2.134 2.115 2.166 . 0 0 "[ . 1 . 2 .]" 1
392 1 66 PHE HA 1 66 PHE HB3 2.548 . 3.360 2.550 2.487 2.590 . 0 0 "[ . 1 . 2 .]" 1
393 1 66 PHE H 1 66 PHE HB3 3.112 . 4.323 4.093 4.081 4.103 . 0 0 "[ . 1 . 2 .]" 1
394 1 66 PHE HA 1 66 PHE HB2 2.409 . 3.134 3.039 3.031 3.045 . 0 0 "[ . 1 . 2 .]" 1
395 1 66 PHE H 1 66 PHE HB2 2.994 . 4.115 3.432 3.364 3.535 . 0 0 "[ . 1 . 2 .]" 1
396 1 66 PHE H 1 66 PHE HD1 3.589 . 5.199 3.425 3.017 3.970 . 0 0 "[ . 1 . 2 .]" 1
397 1 67 HIS HA 1 67 HIS HB3 2.773 2.700 3.734 2.449 2.263 2.589 0.437 24 0 "[ . 1 . 2 .]" 1
398 1 67 HIS HA 1 67 HIS HB2 2.955 2.700 4.046 3.000 2.752 3.037 . 0 0 "[ . 1 . 2 .]" 1
399 1 67 HIS H 1 67 HIS HB2 2.574 . 3.402 2.618 2.302 3.441 0.039 4 0 "[ . 1 . 2 .]" 1
400 1 66 PHE HB2 1 67 HIS H 3.200 2.246 4.154 2.131 2.040 2.185 0.206 24 0 "[ . 1 . 2 .]" 1
401 1 68 MET H 1 68 MET HB2 2.772 . 3.732 2.558 2.393 3.725 . 0 0 "[ . 1 . 2 .]" 1
402 1 68 MET H 1 68 MET HG2 3.103 . 4.307 3.342 1.944 4.163 . 0 0 "[ . 1 . 2 .]" 1
403 1 69 ASP HA 1 69 ASP HB3 2.901 2.449 3.353 2.640 2.346 3.027 0.103 1 0 "[ . 1 . 2 .]" 1
404 1 69 ASP H 1 69 ASP HB3 2.641 . 3.513 3.271 2.480 3.629 0.116 14 0 "[ . 1 . 2 .]" 1
405 1 69 ASP HA 1 69 ASP HB2 2.300 . 2.961 2.828 2.443 3.031 0.070 22 0 "[ . 1 . 2 .]" 1
406 1 69 ASP H 1 69 ASP HB2 2.861 . 3.884 2.630 2.287 3.617 . 0 0 "[ . 1 . 2 .]" 1
407 1 67 HIS HA 1 69 ASP H 3.892 2.537 5.247 4.082 3.852 4.432 . 0 0 "[ . 1 . 2 .]" 1
408 1 68 MET HB2 1 69 ASP H 3.014 . 4.150 2.671 2.433 3.849 . 0 0 "[ . 1 . 2 .]" 1
409 1 69 ASP H 1 69 ASP HA 2.842 . 3.852 2.770 2.752 2.829 . 0 0 "[ . 1 . 2 .]" 1
410 1 69 ASP H 1 70 THR MG 3.527 . 5.082 4.043 3.791 4.633 . 0 0 "[ . 1 . 2 .]" 1
411 1 69 ASP H 1 70 THR H 3.200 2.200 4.200 2.936 2.833 2.961 . 0 0 "[ . 1 . 2 .]" 1
412 1 70 THR HA 1 70 THR MG 2.800 2.600 3.360 3.215 3.184 3.252 . 0 0 "[ . 1 . 2 .]" 1
413 1 70 THR H 1 70 THR HA 2.792 . 3.767 2.963 2.945 2.992 . 0 0 "[ . 1 . 2 .]" 1
414 1 70 THR H 1 70 THR HB 3.000 2.200 3.800 3.078 2.735 3.249 . 0 0 "[ . 1 . 2 .]" 1
415 1 70 THR H 1 70 THR MG 2.571 . 3.397 1.950 1.729 2.346 0.016 23 0 "[ . 1 . 2 .]" 1
416 1 70 THR H 1 71 CYS H 3.500 2.700 4.300 3.217 2.800 3.408 . 0 0 "[ . 1 . 2 .]" 1
417 1 71 CYS H 1 71 CYS HB3 2.893 . 3.939 3.908 3.639 4.025 0.086 1 0 "[ . 1 . 2 .]" 1
418 1 71 CYS HA 1 71 CYS HB2 2.998 . 4.122 3.035 3.025 3.038 . 0 0 "[ . 1 . 2 .]" 1
419 1 71 CYS H 1 71 CYS HB2 2.895 . 3.943 3.138 2.368 3.486 . 0 0 "[ . 1 . 2 .]" 1
420 1 72 LYS H 1 72 LYS HA 2.504 . 3.288 2.903 2.872 2.965 . 0 0 "[ . 1 . 2 .]" 1
421 1 72 LYS H 1 72 LYS HB2 3.139 . 4.371 2.445 2.327 2.635 . 0 0 "[ . 1 . 2 .]" 1
422 1 72 LYS H 1 72 LYS HD2 4.272 3.379 5.165 4.290 4.038 4.862 . 0 0 "[ . 1 . 2 .]" 1
423 1 73 TYR H 1 73 TYR HD1 2.596 . 3.438 2.951 2.765 3.063 . 0 0 "[ . 1 . 2 .]" 1
424 1 73 TYR HA 1 73 TYR HD2 3.080 . 4.266 2.405 2.320 2.582 . 0 0 "[ . 1 . 2 .]" 1
425 1 72 LYS H 1 73 TYR H 3.217 2.225 4.209 4.048 3.849 4.152 . 0 0 "[ . 1 . 2 .]" 1
426 1 73 TYR H 1 73 TYR HA 2.684 . 3.584 2.947 2.933 2.958 . 0 0 "[ . 1 . 2 .]" 1
427 1 73 TYR H 1 73 TYR HB3 2.689 . 3.593 3.613 3.595 3.637 0.044 11 0 "[ . 1 . 2 .]" 1
428 1 73 TYR H 1 73 TYR HB2 2.639 . 3.509 2.376 2.326 2.485 . 0 0 "[ . 1 . 2 .]" 1
429 1 73 TYR H 1 73 TYR HE1 3.428 . 4.897 4.872 4.576 4.953 0.056 10 0 "[ . 1 . 2 .]" 1
430 1 74 VAL HA 1 74 VAL MG1 2.877 2.285 3.200 2.287 2.243 2.310 0.042 19 0 "[ . 1 . 2 .]" 1
431 1 74 VAL H 1 74 VAL HA 2.847 . 3.860 2.865 2.748 2.960 . 0 0 "[ . 1 . 2 .]" 1
432 1 74 VAL HA 1 75 HIS H 2.279 . 2.928 2.337 2.151 2.573 . 0 0 "[ . 1 . 2 .]" 1
433 1 74 VAL HB 1 74 VAL MG2 2.824 2.027 3.621 2.145 2.137 2.152 . 0 0 "[ . 1 . 2 .]" 1
434 1 6 VAL MG1 1 7 GLU HG2 3.500 2.300 4.700 4.752 4.612 5.123 0.423 3 0 "[ . 1 . 2 .]" 1
435 1 74 VAL HB 1 74 VAL MG1 2.800 2.335 3.265 2.152 2.146 2.157 0.189 9 0 "[ . 1 . 2 .]" 1
436 1 74 VAL H 1 74 VAL MG1 3.200 2.400 4.000 2.456 2.181 2.822 0.219 2 0 "[ . 1 . 2 .]" 1
437 1 74 VAL HA 1 74 VAL MG2 2.800 2.600 3.600 3.176 3.165 3.191 . 0 0 "[ . 1 . 2 .]" 1
438 1 74 VAL H 1 74 VAL MG2 2.644 . 3.518 1.811 1.725 1.898 0.045 4 0 "[ . 1 . 2 .]" 1
439 1 74 VAL MG2 1 75 HIS H 3.200 2.200 4.200 4.138 3.945 4.242 0.042 12 0 "[ . 1 . 2 .]" 1
440 1 73 TYR HB2 1 74 VAL H 3.200 2.200 4.200 3.039 2.482 3.790 . 0 0 "[ . 1 . 2 .]" 1
441 1 74 VAL H 1 74 VAL HB 2.655 . 3.536 3.602 3.578 3.628 0.092 9 0 "[ . 1 . 2 .]" 1
442 1 75 HIS HB3 1 76 TYR H 2.968 . 4.069 3.178 2.901 3.398 . 0 0 "[ . 1 . 2 .]" 1
443 1 75 HIS H 1 75 HIS HB2 3.090 . 4.283 2.755 2.484 3.103 . 0 0 "[ . 1 . 2 .]" 1
444 1 75 HIS H 1 76 TYR H 3.971 . 5.942 4.273 4.030 4.428 . 0 0 "[ . 1 . 2 .]" 1
445 1 47 ILE H 1 76 TYR HA 3.800 3.000 4.600 4.434 4.140 4.642 0.042 16 0 "[ . 1 . 2 .]" 1
446 1 48 ILE HA 1 76 TYR HA . 3.000 3.600 3.250 2.978 3.513 0.022 17 0 "[ . 1 . 2 .]" 1
447 1 76 TYR HA 1 76 TYR HB2 2.898 . 3.000 3.032 3.027 3.036 0.036 5 0 "[ . 1 . 2 .]" 1
448 1 76 TYR H 1 76 TYR HA 2.800 . 3.600 2.965 2.950 2.982 . 0 0 "[ . 1 . 2 .]" 1
449 1 76 TYR HA 1 77 GLU H . 2.600 3.275 2.365 2.264 2.436 0.336 25 0 "[ . 1 . 2 .]" 1
450 1 76 TYR HB3 1 76 TYR QE 3.500 . 4.800 4.441 4.431 4.454 . 0 0 "[ . 1 . 2 .]" 1
451 1 76 TYR H 1 76 TYR HB3 3.023 . 4.166 3.940 3.891 3.972 . 0 0 "[ . 1 . 2 .]" 1
452 1 76 TYR HB3 1 77 GLU H 3.500 2.500 4.500 4.138 3.755 4.280 . 0 0 "[ . 1 . 2 .]" 1
453 1 76 TYR H 1 76 TYR HB2 2.987 . 4.102 2.932 2.839 2.983 . 0 0 "[ . 1 . 2 .]" 1
454 1 75 HIS HA 1 76 TYR H 2.884 . 3.924 2.257 2.201 2.343 . 0 0 "[ . 1 . 2 .]" 1
455 1 75 HIS HB2 1 76 TYR H 3.165 . 4.417 4.305 4.151 4.420 0.003 12 0 "[ . 1 . 2 .]" 1
456 1 77 GLU HA 1 78 ILE H 2.800 . 3.600 2.275 2.162 2.383 . 0 0 "[ . 1 . 2 .]" 1
457 1 77 GLU HA 1 77 GLU HB2 2.387 . 3.099 2.948 2.461 3.035 . 0 0 "[ . 1 . 2 .]" 1
458 1 77 GLU HA 1 77 GLU HG2 3.282 2.512 4.052 2.801 2.460 4.236 0.184 25 0 "[ . 1 . 2 .]" 1
459 1 46 ARG HA 1 77 GLU H 4.200 3.700 4.700 4.661 4.367 4.771 0.071 15 0 "[ . 1 . 2 .]" 1
460 1 47 ILE MD 1 77 GLU H 3.300 2.500 4.100 3.076 2.488 3.729 0.012 21 0 "[ . 1 . 2 .]" 1
461 1 76 TYR HB2 1 77 GLU H 3.800 3.000 4.600 4.420 4.257 4.452 . 0 0 "[ . 1 . 2 .]" 1
462 1 77 GLU H 1 77 GLU HA 2.937 . 4.015 2.990 2.976 3.000 . 0 0 "[ . 1 . 2 .]" 1
463 1 78 ILE H 1 78 ILE HA 2.507 . 3.293 2.978 2.952 2.984 . 0 0 "[ . 1 . 2 .]" 1
464 1 78 ILE HA 1 78 ILE HB 2.896 . 3.944 2.317 2.312 2.323 . 0 0 "[ . 1 . 2 .]" 1
465 1 78 ILE HB 1 78 ILE MG 2.800 2.200 3.400 2.150 2.148 2.153 0.052 20 0 "[ . 1 . 2 .]" 1
466 1 78 ILE H 1 78 ILE HB 2.471 . 3.234 3.336 3.167 3.441 0.207 22 0 "[ . 1 . 2 .]" 1
467 1 78 ILE HA 1 78 ILE MD 2.981 . 4.092 3.842 3.832 3.858 . 0 0 "[ . 1 . 2 .]" 1
468 1 78 ILE HB 1 78 ILE MD 2.840 2.034 3.646 2.293 2.243 2.319 . 0 0 "[ . 1 . 2 .]" 1
469 1 78 ILE H 1 78 ILE MD 3.015 . 4.151 4.400 4.305 4.488 0.337 22 0 "[ . 1 . 2 .]" 1
470 1 78 ILE HG12 1 78 ILE MG 2.379 . 3.086 2.298 2.287 2.319 . 0 0 "[ . 1 . 2 .]" 1
471 1 78 ILE H 1 78 ILE HG12 2.665 2.200 3.553 3.905 3.880 3.935 0.382 3 0 "[ . 1 . 2 .]" 1
472 1 78 ILE HA 1 78 ILE MG 2.433 . 3.173 3.144 3.139 3.151 . 0 0 "[ . 1 . 2 .]" 1
473 1 78 ILE H 1 78 ILE MG 2.800 . 3.800 1.834 1.711 1.938 0.089 14 0 "[ . 1 . 2 .]" 1
474 1 78 ILE HA 1 79 ASP H 2.507 . 3.293 2.269 2.216 2.308 . 0 0 "[ . 1 . 2 .]" 1
475 1 78 ILE HB 1 79 ASP H 3.203 . 4.486 3.818 3.732 3.936 . 0 0 "[ . 1 . 2 .]" 1
476 1 80 ALA HA 1 80 ALA MB 2.976 2.488 3.464 2.163 2.160 2.164 0.328 1 0 "[ . 1 . 2 .]" 1
477 1 80 ALA H 1 80 ALA MB 2.856 2.275 3.437 2.631 2.610 2.648 . 0 0 "[ . 1 . 2 .]" 1
478 1 79 ASP HA 1 80 ALA H 2.376 . 3.081 2.241 2.221 2.281 . 0 0 "[ . 1 . 2 .]" 1
479 1 80 ALA H 1 80 ALA HA 2.949 . 4.036 2.966 2.963 2.968 . 0 0 "[ . 1 . 2 .]" 1
480 1 81 SER HA 1 82 MET H 2.480 . 3.249 2.205 2.158 2.431 . 0 0 "[ . 1 . 2 .]" 1
481 1 81 SER HA 1 81 SER HB2 2.378 . 3.085 3.087 3.085 3.089 0.004 8 0 "[ . 1 . 2 .]" 1
482 1 82 MET HA 1 83 ASP H 2.307 . 2.972 2.268 2.190 2.316 . 0 0 "[ . 1 . 2 .]" 1
483 1 83 ASP H 1 83 ASP HA 2.613 . 3.466 2.881 2.353 2.952 . 0 0 "[ . 1 . 2 .]" 1
484 1 83 ASP H 1 83 ASP HB2 3.037 . 4.190 2.855 2.358 4.006 . 0 0 "[ . 1 . 2 .]" 1
485 1 85 GLU H 1 85 GLU HB3 2.885 . 3.926 3.538 2.572 4.049 0.123 7 0 "[ . 1 . 2 .]" 1
486 1 85 GLU H 1 85 GLU HB2 2.882 . 3.920 2.918 2.364 3.960 0.040 9 0 "[ . 1 . 2 .]" 1
487 1 85 GLU H 1 85 GLU HG2 3.211 . 4.500 3.507 1.922 4.682 0.182 1 0 "[ . 1 . 2 .]" 1
488 1 86 ALA HA 1 86 ALA MB 2.241 . 2.869 2.144 2.136 2.150 . 0 0 "[ . 1 . 2 .]" 1
489 1 86 ALA HA 1 87 PRO HD2 2.105 . 2.659 2.456 2.245 2.574 . 0 0 "[ . 1 . 2 .]" 1
490 1 86 ALA H 1 86 ALA MB 2.335 . 3.016 2.200 2.169 2.248 . 0 0 "[ . 1 . 2 .]" 1
491 1 86 ALA MB 1 87 PRO QD 2.901 . 3.953 2.289 2.198 3.031 . 0 0 "[ . 1 . 2 .]" 1
492 1 87 PRO HA 1 88 GLY H 3.360 . 4.771 2.341 2.204 2.505 . 0 0 "[ . 1 . 2 .]" 1
493 1 89 SER H 1 89 SER HB2 3.278 . 4.621 3.221 2.363 3.964 . 0 0 "[ . 1 . 2 .]" 1
494 1 91 ASP HA 1 92 HIS H 2.274 . 2.920 2.502 2.191 3.115 0.195 1 0 "[ . 1 . 2 .]" 1
495 1 92 HIS H 1 92 HIS HA 2.986 2.493 3.479 2.894 2.825 2.992 . 0 0 "[ . 1 . 2 .]" 1
496 1 92 HIS HA 1 92 HIS HB3 2.651 . 3.530 2.709 2.436 3.035 . 0 0 "[ . 1 . 2 .]" 1
497 1 92 HIS HA 1 92 HIS HB2 2.873 2.045 3.701 2.772 2.450 3.035 . 0 0 "[ . 1 . 2 .]" 1
498 1 97 GLU H 1 97 GLU HB2 2.968 . 4.069 2.910 2.422 4.012 . 0 0 "[ . 1 . 2 .]" 1
499 1 97 GLU HA 1 98 LEU H 2.739 . 3.677 2.600 2.190 3.588 . 0 0 "[ . 1 . 2 .]" 1
500 1 98 LEU H 1 98 LEU HB2 2.984 . 4.097 2.656 2.286 3.477 . 0 0 "[ . 1 . 2 .]" 1
501 1 99 ALA H 1 99 ALA HA 2.949 . 4.036 2.846 2.348 2.933 . 0 0 "[ . 1 . 2 .]" 1
502 1 99 ALA H 1 99 ALA MB 3.504 . 5.039 2.507 2.228 2.863 . 0 0 "[ . 1 . 2 .]" 1
503 1 101 THR HB 1 101 THR MG 2.322 . 2.996 2.144 2.140 2.147 . 0 0 "[ . 1 . 2 .]" 1
504 1 100 LEU HA 1 101 THR H 2.871 . 3.901 2.864 2.185 3.585 . 0 0 "[ . 1 . 2 .]" 1
505 1 100 LEU HB2 1 101 THR H 3.131 . 4.357 3.502 2.047 4.379 0.022 1 0 "[ . 1 . 2 .]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 141
_Distance_constraint_stats_list.Viol_count 1329
_Distance_constraint_stats_list.Viol_total 4242.364
_Distance_constraint_stats_list.Viol_max 0.497
_Distance_constraint_stats_list.Viol_rms 0.0895
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0481
_Distance_constraint_stats_list.Viol_average_violations_only 0.1277
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 5 ILE 2.947 0.121 2 0 "[ . 1 . 2 .]"
1 6 VAL 6.982 0.316 1 0 "[ . 1 . 2 .]"
1 7 GLU 1.786 0.238 8 0 "[ . 1 . 2 .]"
1 8 LYS 0.913 0.117 6 0 "[ . 1 . 2 .]"
1 9 PHE 2.308 0.130 22 0 "[ . 1 . 2 .]"
1 10 ARG 0.356 0.056 16 0 "[ . 1 . 2 .]"
1 19 GLU 0.207 0.074 15 0 "[ . 1 . 2 .]"
1 20 PHE 15.555 0.465 23 0 "[ . 1 . 2 .]"
1 21 CYS 13.297 0.497 18 0 "[ . 1 . 2 .]"
1 22 ASP 11.852 0.465 23 0 "[ . 1 . 2 .]"
1 23 TYR 37.446 0.379 20 0 "[ . 1 . 2 .]"
1 24 GLY 2.233 0.193 1 0 "[ . 1 . 2 .]"
1 27 GLU 0.470 0.079 5 0 "[ . 1 . 2 .]"
1 28 GLU 0.637 0.161 5 0 "[ . 1 . 2 .]"
1 29 CYS 15.614 0.341 14 0 "[ . 1 . 2 .]"
1 30 MET 0.319 0.079 5 0 "[ . 1 . 2 .]"
1 31 LYS 0.637 0.161 5 0 "[ . 1 . 2 .]"
1 39 CYS 0.065 0.047 17 0 "[ . 1 . 2 .]"
1 42 LEU 1.323 0.297 17 0 "[ . 1 . 2 .]"
1 43 HIS 16.657 0.497 18 0 "[ . 1 . 2 .]"
1 44 PHE 18.721 0.358 21 0 "[ . 1 . 2 .]"
1 45 ARG 5.727 0.358 21 0 "[ . 1 . 2 .]"
1 46 ARG 1.723 0.132 21 0 "[ . 1 . 2 .]"
1 48 ILE 1.749 0.174 9 0 "[ . 1 . 2 .]"
1 49 ASN 1.659 0.166 15 0 "[ . 1 . 2 .]"
1 51 HIS 0.044 0.044 4 0 "[ . 1 . 2 .]"
1 52 THR 6.308 0.289 11 0 "[ . 1 . 2 .]"
1 54 GLU 3.984 0.198 20 0 "[ . 1 . 2 .]"
1 56 LEU 2.979 0.161 8 0 "[ . 1 . 2 .]"
1 59 CYS 0.673 0.088 2 0 "[ . 1 . 2 .]"
1 61 PHE 0.124 0.075 13 0 "[ . 1 . 2 .]"
1 62 LEU 0.574 0.115 10 0 "[ . 1 . 2 .]"
1 63 ASN 3.889 0.315 7 0 "[ . 1 . 2 .]"
1 64 THR 3.889 0.315 7 0 "[ . 1 . 2 .]"
1 65 CYS 1.072 0.160 12 0 "[ . 1 . 2 .]"
1 66 PHE 6.253 0.279 8 0 "[ . 1 . 2 .]"
1 67 HIS 6.037 0.318 4 0 "[ . 1 . 2 .]"
1 68 MET 2.842 0.160 12 0 "[ . 1 . 2 .]"
1 69 ASP 0.076 0.072 11 0 "[ . 1 . 2 .]"
1 70 THR 9.420 0.461 24 0 "[ . 1 . 2 .]"
1 71 CYS 7.443 0.461 24 0 "[ . 1 . 2 .]"
1 72 LYS 2.715 0.161 8 0 "[ . 1 . 2 .]"
1 73 TYR 18.160 0.357 3 0 "[ . 1 . 2 .]"
1 74 VAL 6.966 0.283 6 0 "[ . 1 . 2 .]"
1 75 HIS 3.871 0.161 23 0 "[ . 1 . 2 .]"
1 76 TYR 17.709 0.369 15 0 "[ . 1 . 2 .]"
1 77 GLU 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 78 ILE 0.202 0.106 19 0 "[ . 1 . 2 .]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 5 ILE HA 1 5 ILE QG 3.300 2.700 4.000 3.481 3.461 3.486 . 0 0 "[ . 1 . 2 .]" 2
2 1 5 ILE HA 1 8 LYS HB3 3.300 . 5.000 4.834 4.357 5.049 0.049 16 0 "[ . 1 . 2 .]" 2
3 1 5 ILE HA 1 8 LYS HG3 3.200 . 4.800 2.505 2.304 2.864 . 0 0 "[ . 1 . 2 .]" 2
4 1 5 ILE HB 1 5 ILE QG 3.100 2.600 3.700 2.485 2.479 2.504 0.121 2 0 "[ . 1 . 2 .]" 2
5 1 5 ILE QG 1 6 VAL MG1 4.000 3.200 4.800 4.219 4.162 4.321 . 0 0 "[ . 1 . 2 .]" 2
6 1 6 VAL MG1 1 6 VAL MG2 2.500 . 3.000 2.079 2.057 2.097 . 0 0 "[ . 1 . 2 .]" 2
7 1 7 GLU HA 1 7 GLU HG2 3.500 2.800 4.200 2.778 2.562 3.645 0.238 8 0 "[ . 1 . 2 .]" 2
8 1 7 GLU HA 1 10 ARG HD3 3.800 3.000 4.600 3.636 2.944 4.637 0.056 16 0 "[ . 1 . 2 .]" 2
9 1 9 PHE HA 1 9 PHE QD 3.500 . 5.000 2.255 1.923 2.365 . 0 0 "[ . 1 . 2 .]" 2
10 1 5 ILE MD 1 9 PHE QD 3.300 2.600 4.000 3.283 2.954 3.561 . 0 0 "[ . 1 . 2 .]" 2
11 1 6 VAL HA 1 9 PHE QD 3.300 2.600 4.000 3.611 2.551 3.910 0.049 8 0 "[ . 1 . 2 .]" 2
12 1 6 VAL MG1 1 9 PHE QD 3.200 2.600 3.800 3.579 2.590 3.872 0.072 3 0 "[ . 1 . 2 .]" 2
13 1 8 LYS HB3 1 9 PHE QD 3.700 3.000 4.400 3.631 3.485 4.182 . 0 0 "[ . 1 . 2 .]" 2
14 1 5 ILE MD 1 9 PHE QE 3.400 . 5.100 2.819 2.056 3.288 . 0 0 "[ . 1 . 2 .]" 2
15 1 5 ILE QG 1 9 PHE QE 3.600 . 5.300 4.772 3.896 5.304 0.004 13 0 "[ . 1 . 2 .]" 2
16 1 6 VAL HA 1 9 PHE QE 4.400 3.500 5.300 4.498 3.370 4.856 0.130 22 0 "[ . 1 . 2 .]" 2
17 1 6 VAL MG1 1 9 PHE QE 3.600 2.900 4.800 4.618 3.543 4.869 0.069 25 0 "[ . 1 . 2 .]" 2
18 1 8 LYS HB3 1 9 PHE QE 3.900 3.100 4.700 4.678 4.174 4.817 0.117 6 0 "[ . 1 . 2 .]" 2
19 1 9 PHE HA 1 9 PHE QE 4.400 3.500 5.300 4.374 4.304 4.398 . 0 0 "[ . 1 . 2 .]" 2
20 1 20 PHE HB2 1 20 PHE QD 2.900 2.300 3.500 2.400 2.392 2.413 . 0 0 "[ . 1 . 2 .]" 2
21 1 20 PHE QD 1 22 ASP HB3 3.400 . 5.100 5.255 5.160 5.565 0.465 23 0 "[ . 1 . 2 .]" 2
22 1 20 PHE QD 1 22 ASP HB2 3.600 . 5.300 5.479 5.160 5.599 0.299 1 0 "[ . 1 . 2 .]" 2
23 1 19 GLU HB2 1 20 PHE QE 3.400 2.700 4.100 3.969 3.733 4.174 0.074 15 0 "[ . 1 . 2 .]" 2
24 1 20 PHE HB3 1 20 PHE QE 3.800 3.000 4.600 4.449 4.445 4.451 . 0 0 "[ . 1 . 2 .]" 2
25 1 20 PHE HB2 1 20 PHE QE 3.600 2.900 4.300 4.440 4.437 4.443 0.143 25 0 "[ . 1 . 2 .]" 2
26 1 20 PHE QE 1 22 ASP HB3 3.800 . 5.600 5.333 5.008 5.459 . 0 0 "[ . 1 . 2 .]" 2
27 1 20 PHE QE 1 22 ASP HB2 3.600 . 5.300 5.417 5.346 5.553 0.253 20 0 "[ . 1 . 2 .]" 2
28 1 23 TYR H 1 23 TYR HB3 4.000 3.200 4.800 3.560 3.543 3.575 . 0 0 "[ . 1 . 2 .]" 2
29 1 22 ASP HB2 1 23 TYR QD 3.800 2.600 5.000 4.188 2.890 4.533 . 0 0 "[ . 1 . 2 .]" 2
30 1 23 TYR HA 1 23 TYR QD 3.300 2.600 4.000 3.238 3.182 3.290 . 0 0 "[ . 1 . 2 .]" 2
31 1 23 TYR HB3 1 23 TYR QD 3.000 2.400 3.600 2.501 2.470 2.543 . 0 0 "[ . 1 . 2 .]" 2
32 1 23 TYR HB2 1 23 TYR QD 3.000 2.400 3.600 2.354 2.334 2.371 0.066 20 0 "[ . 1 . 2 .]" 2
33 1 23 TYR H 1 23 TYR QD 3.300 2.600 4.000 2.830 2.796 2.844 . 0 0 "[ . 1 . 2 .]" 2
34 1 23 TYR QD 1 24 GLY HA2 3.600 2.900 4.300 4.389 4.282 4.493 0.193 1 0 "[ . 1 . 2 .]" 2
35 1 23 TYR QD 1 29 CYS HA 3.000 2.400 3.600 3.856 3.784 3.941 0.341 14 0 "[ . 1 . 2 .]" 2
36 1 23 TYR QD 1 29 CYS HB3 3.400 2.700 4.100 4.018 3.872 4.153 0.053 22 0 "[ . 1 . 2 .]" 2
37 1 22 ASP HB2 1 23 TYR QE 3.200 . 4.400 3.730 2.792 4.030 . 0 0 "[ . 1 . 2 .]" 2
38 1 23 TYR HB3 1 23 TYR QE 3.400 2.700 4.100 4.468 4.459 4.479 0.379 20 0 "[ . 1 . 2 .]" 2
39 1 23 TYR HB2 1 23 TYR QE 3.500 2.800 4.200 4.427 4.421 4.432 0.232 13 0 "[ . 1 . 2 .]" 2
40 1 23 TYR H 1 23 TYR QE 3.800 3.300 4.600 3.731 3.708 3.747 . 0 0 "[ . 1 . 2 .]" 2
41 1 23 TYR QE 1 29 CYS HA 3.400 2.700 4.100 2.570 2.471 2.624 0.229 8 0 "[ . 1 . 2 .]" 2
42 1 23 TYR QE 1 29 CYS HB3 3.500 2.800 4.200 4.355 4.286 4.429 0.229 24 0 "[ . 1 . 2 .]" 2
43 1 6 VAL MG1 1 23 TYR QE 3.900 3.100 4.700 4.921 4.866 5.016 0.316 1 0 "[ . 1 . 2 .]" 2
44 1 27 GLU HA 1 27 GLU HB3 3.100 2.500 3.700 2.513 2.466 2.575 0.034 4 0 "[ . 1 . 2 .]" 2
45 1 27 GLU HA 1 27 GLU HG3 3.200 2.600 3.800 3.341 3.049 3.704 . 0 0 "[ . 1 . 2 .]" 2
46 1 27 GLU HA 1 30 MET HG2 3.500 . 5.000 4.856 4.300 5.079 0.079 5 0 "[ . 1 . 2 .]" 2
47 1 28 GLU HA 1 28 GLU HG3 3.400 2.700 4.100 3.507 3.376 3.814 . 0 0 "[ . 1 . 2 .]" 2
48 1 28 GLU HA 1 31 LYS HB3 3.200 2.600 3.800 3.818 3.744 3.961 0.161 5 0 "[ . 1 . 2 .]" 2
49 1 44 PHE HA 1 78 ILE MD 4.500 3.600 5.400 4.156 3.779 4.438 . 0 0 "[ . 1 . 2 .]" 2
50 1 44 PHE HA 1 78 ILE QG 4.200 3.400 5.000 3.875 3.587 4.093 . 0 0 "[ . 1 . 2 .]" 2
51 1 44 PHE HB3 1 44 PHE QD 3.400 2.700 3.700 2.429 2.388 2.484 0.312 21 0 "[ . 1 . 2 .]" 2
52 1 44 PHE HB2 1 44 PHE QD 3.300 2.600 3.800 2.425 2.368 2.485 0.232 11 0 "[ . 1 . 2 .]" 2
53 1 44 PHE HB2 1 45 ARG H 4.500 3.600 5.000 3.375 3.242 3.454 0.358 21 0 "[ . 1 . 2 .]" 2
54 1 44 PHE HA 1 44 PHE QD 3.500 2.800 4.200 3.734 3.721 3.738 . 0 0 "[ . 1 . 2 .]" 2
55 1 44 PHE QD 1 46 ARG HG2 3.300 2.600 4.000 2.567 2.468 2.868 0.132 21 0 "[ . 1 . 2 .]" 2
56 1 44 PHE QD 1 78 ILE HA 3.700 3.000 4.400 4.303 4.061 4.506 0.106 19 0 "[ . 1 . 2 .]" 2
57 1 44 PHE HB3 1 44 PHE QE 3.800 3.000 4.600 4.465 4.453 4.481 . 0 0 "[ . 1 . 2 .]" 2
58 1 44 PHE QE 1 46 ARG HG3 3.400 2.700 4.100 4.002 2.786 4.155 0.055 14 0 "[ . 1 . 2 .]" 2
59 1 44 PHE QE 1 46 ARG HG2 3.100 2.500 3.700 2.853 2.485 3.752 0.052 21 0 "[ . 1 . 2 .]" 2
60 1 44 PHE QD 1 45 ARG H 4.400 3.500 5.300 4.193 3.918 4.358 . 0 0 "[ . 1 . 2 .]" 2
61 1 45 ARG H 1 45 ARG QB 4.100 2.300 5.900 2.401 2.255 2.605 0.045 11 0 "[ . 1 . 2 .]" 2
62 1 51 HIS HB3 1 52 THR HA 3.400 . 5.100 4.985 4.861 5.144 0.044 4 0 "[ . 1 . 2 .]" 2
63 1 52 THR MG 1 54 GLU HG3 3.800 2.300 5.300 4.922 4.680 5.199 . 0 0 "[ . 1 . 2 .]" 2
64 1 52 THR MG 1 54 GLU HG2 3.800 2.300 5.300 4.846 4.636 5.067 . 0 0 "[ . 1 . 2 .]" 2
65 1 54 GLU HB3 1 54 GLU HG2 3.200 2.600 3.800 2.441 2.402 2.471 0.198 20 0 "[ . 1 . 2 .]" 2
66 1 56 LEU HA 1 56 LEU MD1 3.200 . 3.900 3.867 3.808 3.910 0.010 25 0 "[ . 1 . 2 .]" 2
67 1 56 LEU HB3 1 56 LEU MD1 2.800 2.400 3.400 2.559 2.422 2.616 . 0 0 "[ . 1 . 2 .]" 2
68 1 56 LEU HB2 1 56 LEU MD2 2.900 2.400 3.500 3.162 3.151 3.204 . 0 0 "[ . 1 . 2 .]" 2
69 1 56 LEU MD2 1 72 LYS HE2 3.200 2.600 3.800 2.747 2.547 3.705 0.053 23 0 "[ . 1 . 2 .]" 2
70 1 56 LEU MD1 1 72 LYS HE2 3.100 2.600 3.700 2.908 2.570 3.628 0.030 25 0 "[ . 1 . 2 .]" 2
71 1 59 CYS HB3 1 75 HIS HD2 3.600 2.900 4.300 4.020 3.615 4.388 0.088 2 0 "[ . 1 . 2 .]" 2
72 1 59 CYS HB2 1 75 HIS HD2 3.700 3.000 4.400 4.136 3.653 4.487 0.087 1 0 "[ . 1 . 2 .]" 2
73 1 61 PHE HA 1 61 PHE QD 3.600 2.900 4.300 3.036 2.825 3.706 0.075 13 0 "[ . 1 . 2 .]" 2
74 1 61 PHE HB2 1 61 PHE QD 3.800 . 5.600 2.404 2.368 2.466 . 0 0 "[ . 1 . 2 .]" 2
75 1 62 LEU HA 1 62 LEU HB3 3.300 2.600 4.000 2.582 2.485 2.615 0.115 10 0 "[ . 1 . 2 .]" 2
76 1 62 LEU HA 1 62 LEU HB2 3.100 2.500 3.700 3.013 3.004 3.031 . 0 0 "[ . 1 . 2 .]" 2
77 1 63 ASN HA 1 64 THR MG 4.900 4.500 5.900 4.392 4.185 5.010 0.315 7 0 "[ . 1 . 2 .]" 2
78 1 65 CYS HA 1 65 CYS HB2 3.400 2.700 4.100 2.864 2.812 2.909 . 0 0 "[ . 1 . 2 .]" 2
79 1 65 CYS HA 1 70 THR MG 3.300 . 5.000 4.789 4.294 5.037 0.037 13 0 "[ . 1 . 2 .]" 2
80 1 66 PHE HB3 1 66 PHE QD 3.100 2.500 3.700 2.489 2.397 2.622 0.103 12 0 "[ . 1 . 2 .]" 2
81 1 66 PHE HB2 1 66 PHE QD 3.200 2.600 3.800 2.386 2.321 2.460 0.279 8 0 "[ . 1 . 2 .]" 2
82 1 67 HIS HB3 1 67 HIS HD2 4.100 3.300 4.400 3.807 2.982 3.999 0.318 4 0 "[ . 1 . 2 .]" 2
83 1 67 HIS HB2 1 67 HIS HD2 3.700 3.000 4.000 3.138 2.834 4.003 0.166 20 0 "[ . 1 . 2 .]" 2
84 1 66 PHE HB2 1 67 HIS HD2 3.700 3.000 4.400 3.640 3.193 4.204 . 0 0 "[ . 1 . 2 .]" 2
85 1 67 HIS HA 1 67 HIS HD2 4.100 3.300 4.900 3.938 3.082 4.269 0.218 15 0 "[ . 1 . 2 .]" 2
86 1 68 MET HA 1 68 MET HB3 3.100 2.500 3.700 2.494 2.423 2.580 0.077 3 0 "[ . 1 . 2 .]" 2
87 1 65 CYS HB2 1 68 MET HA 3.500 . 5.200 5.209 5.003 5.360 0.160 12 0 "[ . 1 . 2 .]" 2
88 1 69 ASP HB2 1 70 THR MG 4.200 2.600 5.800 4.636 3.901 5.872 0.072 11 0 "[ . 1 . 2 .]" 2
89 1 56 LEU MD1 1 72 LYS HB3 3.500 2.800 4.200 4.278 4.217 4.361 0.161 8 0 "[ . 1 . 2 .]" 2
90 1 56 LEU MD1 1 72 LYS HD3 3.200 2.600 3.800 3.686 2.460 3.893 0.140 24 0 "[ . 1 . 2 .]" 2
91 1 52 THR HA 1 73 TYR HB3 3.800 2.200 5.400 5.457 5.251 5.689 0.289 11 0 "[ . 1 . 2 .]" 2
92 1 73 TYR HB3 1 73 TYR QD 3.400 2.700 3.700 2.599 2.535 2.630 0.165 20 0 "[ . 1 . 2 .]" 2
93 1 52 THR HA 1 73 TYR HB2 4.100 2.500 5.700 4.606 4.572 4.774 . 0 0 "[ . 1 . 2 .]" 2
94 1 73 TYR HB2 1 73 TYR QD 3.400 2.700 3.700 2.350 2.343 2.369 0.357 3 0 "[ . 1 . 2 .]" 2
95 1 52 THR HB 1 73 TYR QD 3.800 2.300 5.300 3.709 3.606 3.845 . 0 0 "[ . 1 . 2 .]" 2
96 1 52 THR MG 1 73 TYR QD 3.400 . 4.900 2.206 2.143 2.268 . 0 0 "[ . 1 . 2 .]" 2
97 1 56 LEU MD1 1 73 TYR QD 3.500 . 5.000 3.427 2.760 3.794 . 0 0 "[ . 1 . 2 .]" 2
98 1 56 LEU MD2 1 73 TYR QD 3.800 2.300 5.300 5.243 5.028 5.376 0.076 15 0 "[ . 1 . 2 .]" 2
99 1 72 LYS HG3 1 73 TYR QD 3.400 2.700 4.100 2.917 2.679 4.211 0.111 24 0 "[ . 1 . 2 .]" 2
100 1 73 TYR HA 1 73 TYR QD 3.100 . 4.700 2.393 2.312 2.560 . 0 0 "[ . 1 . 2 .]" 2
101 1 73 TYR H 1 73 TYR QD 3.500 2.800 4.200 2.913 2.735 3.009 0.065 24 0 "[ . 1 . 2 .]" 2
102 1 52 THR HB 1 73 TYR QE 4.200 2.700 5.700 5.878 5.825 5.967 0.267 9 0 "[ . 1 . 2 .]" 2
103 1 52 THR MG 1 73 TYR QE 3.800 2.300 5.300 3.983 3.862 4.087 . 0 0 "[ . 1 . 2 .]" 2
104 1 56 LEU MD1 1 73 TYR QE 3.500 . 5.000 4.160 3.215 4.606 . 0 0 "[ . 1 . 2 .]" 2
105 1 56 LEU MD2 1 73 TYR QE 3.800 2.300 5.300 5.255 4.966 5.362 0.062 24 0 "[ . 1 . 2 .]" 2
106 1 72 LYS HG3 1 73 TYR QE 3.500 2.800 4.200 3.751 3.508 4.155 . 0 0 "[ . 1 . 2 .]" 2
107 1 73 TYR HA 1 73 TYR QE 3.800 . 5.600 4.388 4.343 4.495 . 0 0 "[ . 1 . 2 .]" 2
108 1 73 TYR HB3 1 73 TYR QE 3.800 3.000 4.600 4.498 4.481 4.507 . 0 0 "[ . 1 . 2 .]" 2
109 1 73 TYR HB2 1 73 TYR QE 4.000 3.200 4.800 4.437 4.435 4.442 . 0 0 "[ . 1 . 2 .]" 2
110 1 75 HIS HA 1 75 HIS HB3 3.500 2.800 4.200 2.753 2.708 2.775 0.092 5 0 "[ . 1 . 2 .]" 2
111 1 75 HIS HA 1 75 HIS HB2 3.800 3.000 4.600 2.956 2.942 2.982 0.058 24 0 "[ . 1 . 2 .]" 2
112 1 75 HIS HA 1 75 HIS HD2 3.400 2.700 4.100 3.474 2.959 4.071 . 0 0 "[ . 1 . 2 .]" 2
113 1 75 HIS HB3 1 75 HIS HD2 3.300 2.600 4.000 3.945 3.789 3.994 . 0 0 "[ . 1 . 2 .]" 2
114 1 75 HIS HB2 1 75 HIS HD2 3.400 2.700 4.100 2.940 2.760 3.181 . 0 0 "[ . 1 . 2 .]" 2
115 1 48 ILE MD 1 76 TYR HA 5.100 4.100 6.100 6.153 5.953 6.274 0.174 9 0 "[ . 1 . 2 .]" 2
116 1 49 ASN H 1 76 TYR HA 4.800 3.800 5.800 5.049 4.431 5.433 . 0 0 "[ . 1 . 2 .]" 2
117 1 76 TYR HA 1 76 TYR HB3 2.700 . 3.300 2.400 2.383 2.416 . 0 0 "[ . 1 . 2 .]" 2
118 1 76 TYR HA 1 77 GLU HA 5.400 4.300 6.500 4.525 4.494 4.542 . 0 0 "[ . 1 . 2 .]" 2
119 1 75 HIS HA 1 76 TYR QD 3.700 3.000 4.400 2.985 2.839 3.167 0.161 23 0 "[ . 1 . 2 .]" 2
120 1 76 TYR HA 1 76 TYR QD 3.200 2.600 3.800 3.010 2.868 3.098 . 0 0 "[ . 1 . 2 .]" 2
121 1 76 TYR HB3 1 76 TYR QD 3.000 2.400 3.600 2.379 2.348 2.424 0.052 1 0 "[ . 1 . 2 .]" 2
122 1 76 TYR HB2 1 76 TYR QD 3.100 2.500 3.700 2.442 2.392 2.486 0.108 5 0 "[ . 1 . 2 .]" 2
123 1 48 ILE HB 1 76 TYR QE 3.400 2.700 4.100 3.560 3.184 3.930 . 0 0 "[ . 1 . 2 .]" 2
124 1 48 ILE MD 1 76 TYR QE 3.500 . 5.200 4.970 4.074 5.237 0.037 18 0 "[ . 1 . 2 .]" 2
125 1 74 VAL MG1 1 76 TYR QE 3.500 2.900 4.100 3.658 3.255 4.211 0.111 23 0 "[ . 1 . 2 .]" 2
126 1 74 VAL MG2 1 76 TYR QE 3.500 2.800 4.200 4.403 4.282 4.483 0.283 6 0 "[ . 1 . 2 .]" 2
127 1 75 HIS HA 1 76 TYR QE 4.100 3.300 4.900 3.638 3.477 3.842 . 0 0 "[ . 1 . 2 .]" 2
128 1 75 HIS H 1 76 TYR QE 3.300 2.600 4.000 3.264 2.722 3.682 . 0 0 "[ . 1 . 2 .]" 2
129 1 76 TYR HA 1 76 TYR QE 3.700 3.000 4.400 4.710 4.639 4.769 0.369 15 0 "[ . 1 . 2 .]" 2
130 1 70 THR H 1 71 CYS HB2 3.400 2.400 4.400 4.642 4.539 4.861 0.461 24 0 "[ . 1 . 2 .]" 2
131 1 68 MET HA 1 71 CYS QB 3.500 2.500 4.500 4.555 4.491 4.616 0.116 15 0 "[ . 1 . 2 .]" 2
132 1 49 ASN HD21 1 74 VAL MG2 4.200 3.200 5.200 5.260 5.048 5.366 0.166 15 0 "[ . 1 . 2 .]" 2
133 1 49 ASN HA 1 49 ASN HD21 3.800 2.800 4.800 4.474 4.233 4.569 . 0 0 "[ . 1 . 2 .]" 2
134 1 67 HIS HB3 1 70 THR MG 4.200 3.200 5.200 3.229 3.003 3.974 0.197 9 0 "[ . 1 . 2 .]" 2
135 1 67 HIS HD2 1 70 THR MG 3.500 2.500 4.500 4.451 4.057 4.642 0.142 4 0 "[ . 1 . 2 .]" 2
136 1 21 CYS HB3 1 43 HIS HD2 3.500 2.700 4.300 4.427 4.385 4.471 0.171 10 0 "[ . 1 . 2 .]" 2
137 1 21 CYS HB2 1 43 HIS HD2 3.200 2.400 4.000 4.405 4.355 4.497 0.497 18 0 "[ . 1 . 2 .]" 2
138 1 29 CYS HB3 1 43 HIS HD2 4.200 2.400 6.000 5.902 5.657 6.084 0.084 17 0 "[ . 1 . 2 .]" 2
139 1 29 CYS HB2 1 43 HIS HD2 4.000 2.500 5.500 5.572 5.411 5.641 0.141 22 0 "[ . 1 . 2 .]" 2
140 1 39 CYS HB2 1 43 HIS HD2 3.500 2.500 4.500 4.444 4.306 4.547 0.047 17 0 "[ . 1 . 2 .]" 2
141 1 42 LEU QB 1 43 HIS HD2 4.200 2.400 6.000 6.021 5.823 6.297 0.297 17 0 "[ . 1 . 2 .]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 32
_Distance_constraint_stats_list.Viol_count 194
_Distance_constraint_stats_list.Viol_total 658.906
_Distance_constraint_stats_list.Viol_max 0.428
_Distance_constraint_stats_list.Viol_rms 0.0787
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0329
_Distance_constraint_stats_list.Viol_average_violations_only 0.1359
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 5 ILE 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 6 VAL 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 7 GLU 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 8 LYS 0.042 0.042 17 0 "[ . 1 . 2 .]"
1 9 PHE 0.403 0.082 19 0 "[ . 1 . 2 .]"
1 10 ARG 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 11 SER 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 12 ARG 0.042 0.042 17 0 "[ . 1 . 2 .]"
1 13 GLY 0.403 0.082 19 0 "[ . 1 . 2 .]"
1 15 ALA 0.011 0.011 20 0 "[ . 1 . 2 .]"
1 18 GLN 0.011 0.011 20 0 "[ . 1 . 2 .]"
1 25 THR 8.509 0.340 3 0 "[ . 1 . 2 .]"
1 26 LYS 0.025 0.017 8 0 "[ . 1 . 2 .]"
1 27 GLU 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 28 GLU 0.038 0.038 5 0 "[ . 1 . 2 .]"
1 29 CYS 8.509 0.340 3 0 "[ . 1 . 2 .]"
1 30 MET 11.125 0.428 5 0 "[ . 1 . 2 .]"
1 31 LYS 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 32 ALA 0.038 0.038 5 0 "[ . 1 . 2 .]"
1 33 SER 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 34 ASP 11.100 0.428 5 0 "[ . 1 . 2 .]"
1 45 ARG 2.212 0.127 14 0 "[ . 1 . 2 .]"
1 47 ILE 4.015 0.237 11 0 "[ . 1 . 2 .]"
1 77 GLU 4.015 0.237 11 0 "[ . 1 . 2 .]"
1 79 ASP 2.212 0.127 14 0 "[ . 1 . 2 .]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 5 ILE O 1 9 PHE H 2.300 . 2.800 2.596 2.311 2.758 . 0 0 "[ . 1 . 2 .]" 3
2 1 5 ILE O 1 9 PHE N 3.300 2.300 3.800 3.431 3.149 3.584 . 0 0 "[ . 1 . 2 .]" 3
3 1 6 VAL O 1 10 ARG H 2.300 . 2.800 2.483 2.350 2.644 . 0 0 "[ . 1 . 2 .]" 3
4 1 6 VAL O 1 10 ARG N 3.300 2.300 3.800 3.321 3.206 3.444 . 0 0 "[ . 1 . 2 .]" 3
5 1 7 GLU O 1 11 SER H 2.300 . 2.800 2.117 1.897 2.347 . 0 0 "[ . 1 . 2 .]" 3
6 1 7 GLU O 1 11 SER N 3.300 2.300 3.800 2.961 2.833 3.145 . 0 0 "[ . 1 . 2 .]" 3
7 1 8 LYS O 1 12 ARG H 2.300 . 2.800 2.405 2.121 2.842 0.042 17 0 "[ . 1 . 2 .]" 3
8 1 8 LYS O 1 12 ARG N 3.300 2.300 3.800 3.234 2.936 3.713 . 0 0 "[ . 1 . 2 .]" 3
9 1 9 PHE O 1 13 GLY H 2.300 . 2.800 2.788 2.558 2.882 0.082 19 0 "[ . 1 . 2 .]" 3
10 1 9 PHE O 1 13 GLY N 3.300 2.300 3.800 3.628 3.424 3.739 . 0 0 "[ . 1 . 2 .]" 3
11 1 15 ALA O 1 18 GLN H 2.300 . 2.800 2.302 1.871 2.811 0.011 20 0 "[ . 1 . 2 .]" 3
12 1 15 ALA O 1 18 GLN N 3.300 2.300 3.800 3.210 2.745 3.629 . 0 0 "[ . 1 . 2 .]" 3
13 1 25 THR O 1 29 CYS H 2.300 . 2.800 3.089 3.042 3.140 0.340 3 0 "[ . 1 . 2 .]" 3
14 1 25 THR O 1 29 CYS N 3.300 2.300 3.800 3.852 3.820 3.890 0.090 3 0 "[ . 1 . 2 .]" 3
15 1 26 LYS O 1 30 MET H 2.300 . 2.800 2.728 2.577 2.817 0.017 8 0 "[ . 1 . 2 .]" 3
16 1 26 LYS O 1 30 MET N 3.300 2.300 3.800 3.612 3.416 3.726 . 0 0 "[ . 1 . 2 .]" 3
17 1 27 GLU O 1 31 LYS H 2.300 . 2.800 2.493 2.072 2.786 . 0 0 "[ . 1 . 2 .]" 3
18 1 27 GLU O 1 31 LYS N 3.300 2.300 3.800 3.463 3.052 3.752 . 0 0 "[ . 1 . 2 .]" 3
19 1 28 GLU O 1 32 ALA H 2.300 . 2.800 2.591 2.423 2.838 0.038 5 0 "[ . 1 . 2 .]" 3
20 1 28 GLU O 1 32 ALA N 3.300 2.300 3.800 3.444 3.308 3.675 . 0 0 "[ . 1 . 2 .]" 3
21 1 29 CYS O 1 33 SER H 2.300 . 2.800 1.966 1.882 2.109 . 0 0 "[ . 1 . 2 .]" 3
22 1 29 CYS O 1 33 SER N 3.300 2.300 3.800 2.670 2.587 2.810 . 0 0 "[ . 1 . 2 .]" 3
23 1 30 MET O 1 34 ASP H 2.300 . 2.800 3.100 3.019 3.228 0.428 5 0 "[ . 1 . 2 .]" 3
24 1 30 MET O 1 34 ASP N 3.300 2.300 3.800 3.944 3.898 3.984 0.184 9 0 "[ . 1 . 2 .]" 3
25 1 45 ARG H 1 79 ASP O 2.300 . 2.800 2.868 2.783 2.927 0.127 14 0 "[ . 1 . 2 .]" 3
26 1 45 ARG N 1 79 ASP O 3.300 2.300 3.800 3.814 3.725 3.870 0.070 14 0 "[ . 1 . 2 .]" 3
27 1 45 ARG O 1 79 ASP H 2.300 . 2.800 2.467 2.108 2.731 . 0 0 "[ . 1 . 2 .]" 3
28 1 45 ARG O 1 79 ASP N 3.300 2.300 3.800 3.278 2.996 3.532 . 0 0 "[ . 1 . 2 .]" 3
29 1 47 ILE H 1 77 GLU O 2.300 . 2.800 2.302 2.056 2.470 . 0 0 "[ . 1 . 2 .]" 3
30 1 47 ILE N 1 77 GLU O 3.300 2.300 3.800 3.099 2.966 3.239 . 0 0 "[ . 1 . 2 .]" 3
31 1 47 ILE O 1 77 GLU H 2.300 . 2.800 2.956 2.878 3.037 0.237 11 0 "[ . 1 . 2 .]" 3
32 1 47 ILE O 1 77 GLU N 3.300 2.300 3.800 3.770 3.649 3.823 0.023 1 0 "[ . 1 . 2 .]" 3
stop_
save_
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