NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
452644 |
2vxf   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2vxf
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 301
_Distance_constraint_stats_list.Viol_count 683
_Distance_constraint_stats_list.Viol_total 310.063
_Distance_constraint_stats_list.Viol_max 0.516
_Distance_constraint_stats_list.Viol_rms 0.0119
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0026
_Distance_constraint_stats_list.Viol_average_violations_only 0.0227
_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 11 PRO 0.050 0.012 10 0 "[ . 1 . 2]"
1 12 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 GLY 0.067 0.012 10 0 "[ . 1 . 2]"
1 15 THR 0.018 0.008 10 0 "[ . 1 . 2]"
1 18 ILE 0.573 0.060 5 0 "[ . 1 . 2]"
1 19 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 SER 0.002 0.002 5 0 "[ . 1 . 2]"
1 21 LYS 0.425 0.048 17 0 "[ . 1 . 2]"
1 22 ILE 1.517 0.052 3 0 "[ . 1 . 2]"
1 23 SER 0.019 0.007 4 0 "[ . 1 . 2]"
1 24 LEU 0.903 0.059 20 0 "[ . 1 . 2]"
1 25 ILE 0.356 0.043 1 0 "[ . 1 . 2]"
1 26 SER 0.593 0.033 5 0 "[ . 1 . 2]"
1 27 LYS 0.010 0.010 10 0 "[ . 1 . 2]"
1 28 ALA 0.642 0.042 8 0 "[ . 1 . 2]"
1 29 GLU 1.392 0.048 19 0 "[ . 1 . 2]"
1 30 ILE 2.485 0.091 12 0 "[ . 1 . 2]"
1 31 ARG 0.371 0.043 1 0 "[ . 1 . 2]"
1 32 TYR 2.310 0.091 12 0 "[ . 1 . 2]"
1 33 GLU 0.846 0.052 3 0 "[ . 1 . 2]"
1 34 GLY 0.389 0.036 10 0 "[ . 1 . 2]"
1 35 ILE 0.297 0.017 8 0 "[ . 1 . 2]"
1 36 LEU 0.288 0.030 4 0 "[ . 1 . 2]"
1 37 TYR 0.229 0.019 7 0 "[ . 1 . 2]"
1 38 THR 0.060 0.008 4 0 "[ . 1 . 2]"
1 39 ILE 0.782 0.060 5 0 "[ . 1 . 2]"
1 40 ASP 0.260 0.023 16 0 "[ . 1 . 2]"
1 41 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 GLU 0.919 0.054 19 0 "[ . 1 . 2]"
1 43 ASN 0.919 0.054 19 0 "[ . 1 . 2]"
1 44 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 45 THR 0.260 0.023 16 0 "[ . 1 . 2]"
1 46 VAL 0.372 0.030 4 0 "[ . 1 . 2]"
1 47 ALA 0.269 0.025 15 0 "[ . 1 . 2]"
1 48 LEU 0.209 0.072 4 0 "[ . 1 . 2]"
1 49 ALA 1.218 0.053 1 0 "[ . 1 . 2]"
1 50 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 51 VAL 1.230 0.516 4 1 "[ +. 1 . 2]"
1 52 ARG 0.484 0.036 10 0 "[ . 1 . 2]"
1 53 SER 0.601 0.043 15 0 "[ . 1 . 2]"
1 54 PHE 0.038 0.007 2 0 "[ . 1 . 2]"
1 55 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 56 THR 0.683 0.050 1 0 "[ . 1 . 2]"
1 57 GLU 0.126 0.037 16 0 "[ . 1 . 2]"
1 58 ASP 0.342 0.037 16 0 "[ . 1 . 2]"
1 59 ARG 0.216 0.028 10 0 "[ . 1 . 2]"
1 60 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 61 THR 0.415 0.067 6 0 "[ . 1 . 2]"
1 62 ASP 0.876 0.118 6 0 "[ . 1 . 2]"
1 63 ARG 1.291 0.118 6 0 "[ . 1 . 2]"
1 64 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 65 ILE 0.061 0.022 14 0 "[ . 1 . 2]"
1 66 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 67 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 68 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 69 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 70 GLU 0.005 0.005 18 0 "[ . 1 . 2]"
1 71 THR 0.005 0.005 18 0 "[ . 1 . 2]"
1 72 PHE 0.318 0.040 4 0 "[ . 1 . 2]"
1 73 GLU 0.388 0.034 1 0 "[ . 1 . 2]"
1 74 TYR 0.617 0.034 1 0 "[ . 1 . 2]"
1 75 ILE 2.070 0.516 4 1 "[ +. 1 . 2]"
1 76 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 77 PHE 0.178 0.013 15 0 "[ . 1 . 2]"
1 78 ARG 0.010 0.010 1 0 "[ . 1 . 2]"
1 79 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 80 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 81 ASP 0.010 0.010 10 0 "[ . 1 . 2]"
1 82 ILE 0.289 0.035 20 0 "[ . 1 . 2]"
1 83 LYS 0.007 0.004 3 0 "[ . 1 . 2]"
1 84 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 85 LEU 0.583 0.059 20 0 "[ . 1 . 2]"
1 86 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 87 VAL 0.036 0.010 9 0 "[ . 1 . 2]"
1 88 CYS 0.654 0.049 8 0 "[ . 1 . 2]"
1 89 GLU 0.425 0.048 17 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 12 SER H 1 13 GLY H 0.000 . 2.700 2.614 2.548 2.675 . 0 0 "[ . 1 . 2]" 1
2 1 12 SER HA 1 13 GLY H 2.700 2.700 7.700 3.548 3.533 3.562 . 0 0 "[ . 1 . 2]" 1
3 1 14 GLY H 1 15 THR H 0.000 . 2.700 2.640 2.574 2.708 0.008 10 0 "[ . 1 . 2]" 1
4 1 11 PRO HA 1 14 GLY H 0.000 . 3.500 3.482 3.412 3.512 0.012 10 0 "[ . 1 . 2]" 1
5 1 19 GLY H 1 20 SER H 0.000 . 3.500 2.491 2.470 2.532 . 0 0 "[ . 1 . 2]" 1
6 1 19 GLY H 1 36 LEU HB3 0.000 . 4.000 2.409 2.162 2.599 . 0 0 "[ . 1 . 2]" 1
7 1 20 SER H 1 21 LYS H 3.200 3.200 8.200 4.619 4.560 4.667 . 0 0 "[ . 1 . 2]" 1
8 1 20 SER H 1 36 LEU H 0.000 . 4.000 3.762 3.583 4.002 0.002 5 0 "[ . 1 . 2]" 1
9 1 20 SER H 1 36 LEU HB3 0.000 . 3.200 2.910 2.760 3.121 . 0 0 "[ . 1 . 2]" 1
10 1 21 LYS H 1 22 ILE H 3.200 3.200 8.200 4.586 4.569 4.599 . 0 0 "[ . 1 . 2]" 1
11 1 20 SER HA 1 21 LYS H 0.000 . 2.700 2.343 2.285 2.396 . 0 0 "[ . 1 . 2]" 1
12 1 21 LYS H 1 35 ILE MG 0.000 . 4.800 4.042 4.029 4.058 . 0 0 "[ . 1 . 2]" 1
13 1 21 LYS H 1 89 GLU H 0.000 . 4.000 4.011 3.866 4.048 0.048 17 0 "[ . 1 . 2]" 1
14 1 21 LYS HA 1 22 ILE H 0.000 . 2.700 2.226 2.193 2.245 . 0 0 "[ . 1 . 2]" 1
15 1 22 ILE H 1 34 GLY H 0.000 . 3.500 3.423 3.396 3.455 . 0 0 "[ . 1 . 2]" 1
16 1 22 ILE H 1 33 GLU HA 0.000 . 5.000 5.042 5.032 5.052 0.052 3 0 "[ . 1 . 2]" 1
17 1 22 ILE H 1 35 ILE HA 0.000 . 4.000 3.054 2.977 3.196 . 0 0 "[ . 1 . 2]" 1
18 1 22 ILE HA 1 87 VAL HA 0.000 . 2.700 2.588 2.458 2.710 0.010 9 0 "[ . 1 . 2]" 1
19 1 22 ILE HA 1 23 SER H 0.000 . 2.700 2.265 2.225 2.317 . 0 0 "[ . 1 . 2]" 1
20 1 23 SER H 1 86 THR H 3.200 3.200 8.200 3.561 3.384 3.645 . 0 0 "[ . 1 . 2]" 1
21 1 23 SER HA 1 33 GLU HA 0.000 . 2.700 2.413 2.359 2.547 . 0 0 "[ . 1 . 2]" 1
22 1 23 SER H 1 87 VAL HA 0.000 . 3.500 3.456 3.342 3.507 0.007 4 0 "[ . 1 . 2]" 1
23 1 23 SER HA 1 24 LEU H 0.000 . 2.700 2.222 2.179 2.237 . 0 0 "[ . 1 . 2]" 1
24 1 24 LEU H 1 32 TYR H 0.000 . 3.500 3.475 3.421 3.511 0.011 12 0 "[ . 1 . 2]" 1
25 1 24 LEU H 1 33 GLU HA 2.700 2.700 4.000 3.370 3.279 3.438 . 0 0 "[ . 1 . 2]" 1
26 1 24 LEU HA 1 85 LEU HA 0.000 . 2.700 2.716 2.693 2.759 0.059 20 0 "[ . 1 . 2]" 1
27 1 24 LEU HA 1 33 GLU QG 3.200 3.200 8.200 7.037 6.164 7.306 . 0 0 "[ . 1 . 2]" 1
28 1 24 LEU HA 1 25 ILE H 0.000 . 2.700 2.224 2.192 2.237 . 0 0 "[ . 1 . 2]" 1
29 1 25 ILE H 1 26 SER H 3.200 3.200 8.200 4.409 4.362 4.435 . 0 0 "[ . 1 . 2]" 1
30 1 25 ILE H 1 84 ASP H 0.000 . 3.500 3.219 3.062 3.379 . 0 0 "[ . 1 . 2]" 1
31 1 25 ILE HA 1 31 ARG HA 0.000 . 2.700 2.718 2.705 2.743 0.043 1 0 "[ . 1 . 2]" 1
32 1 25 ILE H 1 85 LEU HA 0.000 . 4.000 3.544 3.368 3.680 . 0 0 "[ . 1 . 2]" 1
33 1 24 LEU HG 1 25 ILE H 0.000 . 3.200 2.696 2.465 2.792 . 0 0 "[ . 1 . 2]" 1
34 1 25 ILE H 1 82 ILE MG 0.000 . 4.000 3.346 3.342 3.351 . 0 0 "[ . 1 . 2]" 1
35 1 25 ILE MG 1 31 ARG HA 2.700 2.700 7.700 3.685 3.479 3.746 . 0 0 "[ . 1 . 2]" 1
36 1 25 ILE HA 1 26 SER H 0.000 . 2.700 2.209 2.158 2.215 . 0 0 "[ . 1 . 2]" 1
37 1 26 SER H 1 30 ILE H 3.200 3.200 8.200 3.406 3.356 3.468 . 0 0 "[ . 1 . 2]" 1
38 1 27 LYS H 1 28 ALA H 0.000 . 3.200 2.774 2.742 2.791 . 0 0 "[ . 1 . 2]" 1
39 1 26 SER HA 1 27 LYS H 0.000 . 2.700 2.504 2.469 2.545 . 0 0 "[ . 1 . 2]" 1
40 1 27 LYS H 1 82 ILE HA 2.700 2.700 4.500 3.596 3.503 3.955 . 0 0 "[ . 1 . 2]" 1
41 1 27 LYS H 1 81 ASP HA 2.700 2.700 4.500 4.210 3.848 4.510 0.010 10 0 "[ . 1 . 2]" 1
42 1 27 LYS H 1 83 LYS H 3.200 3.200 5.000 4.205 3.997 4.293 . 0 0 "[ . 1 . 2]" 1
43 1 27 LYS H 1 81 ASP HB2 0.000 . 5.000 3.675 3.351 4.290 . 0 0 "[ . 1 . 2]" 1
44 1 28 ALA H 1 29 GLU H 0.000 . 2.700 2.732 2.722 2.742 0.042 8 0 "[ . 1 . 2]" 1
45 1 28 ALA H 1 28 ALA HA 2.700 2.700 7.700 2.954 2.907 2.960 . 0 0 "[ . 1 . 2]" 1
46 1 26 SER QB 1 28 ALA H 0.000 . 4.800 2.504 2.429 2.600 . 0 0 "[ . 1 . 2]" 1
47 1 29 GLU H 1 30 ILE H 0.000 . 2.700 2.734 2.632 2.748 0.048 19 0 "[ . 1 . 2]" 1
48 1 29 GLU H 1 29 GLU HA 0.000 . 2.700 2.342 2.283 2.347 . 0 0 "[ . 1 . 2]" 1
49 1 28 ALA HA 1 29 GLU H 2.700 2.700 7.700 3.205 3.194 3.229 . 0 0 "[ . 1 . 2]" 1
50 1 27 LYS HA 1 29 GLU H 2.700 2.700 4.000 3.593 3.525 3.648 . 0 0 "[ . 1 . 2]" 1
51 1 25 ILE MG 1 29 GLU H 0.000 . 4.800 3.880 3.733 3.997 . 0 0 "[ . 1 . 2]" 1
52 1 26 SER H 1 29 GLU H 3.200 3.200 8.200 4.328 4.245 4.375 . 0 0 "[ . 1 . 2]" 1
53 1 30 ILE H 1 31 ARG H 3.200 3.200 8.200 4.565 4.515 4.577 . 0 0 "[ . 1 . 2]" 1
54 1 30 ILE H 1 30 ILE HA 2.700 2.700 7.700 2.991 2.955 2.994 . 0 0 "[ . 1 . 2]" 1
55 1 29 GLU HA 1 30 ILE H 2.700 2.700 7.700 3.044 3.027 3.058 . 0 0 "[ . 1 . 2]" 1
56 1 26 SER QB 1 30 ILE H 3.200 3.200 8.200 3.225 3.188 3.266 0.012 17 0 "[ . 1 . 2]" 1
57 1 25 ILE MG 1 30 ILE H 3.200 3.200 8.200 3.988 3.812 4.140 . 0 0 "[ . 1 . 2]" 1
58 1 30 ILE HA 1 56 THR HA 0.000 . 3.500 3.530 3.510 3.550 0.050 1 0 "[ . 1 . 2]" 1
59 1 30 ILE MG 1 56 THR HA 0.000 . 4.000 3.197 2.919 3.335 . 0 0 "[ . 1 . 2]" 1
60 1 30 ILE HA 1 31 ARG H 0.000 . 2.700 2.302 2.243 2.327 . 0 0 "[ . 1 . 2]" 1
61 1 31 ARG HA 1 32 TYR H 0.000 . 2.700 2.198 2.143 2.207 . 0 0 "[ . 1 . 2]" 1
62 1 25 ILE HA 1 32 TYR H 0.000 . 4.000 3.491 3.415 3.538 . 0 0 "[ . 1 . 2]" 1
63 1 24 LEU QB 1 32 TYR H 0.000 . 4.700 3.731 3.566 3.831 . 0 0 "[ . 1 . 2]" 1
64 1 32 TYR HA 1 53 SER HA 0.000 . 2.700 2.389 2.308 2.550 . 0 0 "[ . 1 . 2]" 1
65 1 25 ILE HG13 1 32 TYR H 0.000 . 5.000 4.943 4.834 5.002 0.002 8 0 "[ . 1 . 2]" 1
66 1 32 TYR HE1 1 75 ILE MG 0.000 . 5.800 4.855 4.831 4.950 . 0 0 "[ . 1 . 2]" 1
67 1 30 ILE MG 1 32 TYR HE2 0.000 . 3.500 2.663 2.614 2.715 . 0 0 "[ . 1 . 2]" 1
68 1 30 ILE MD 1 32 TYR HE2 0.000 . 4.000 3.103 3.011 3.219 . 0 0 "[ . 1 . 2]" 1
69 1 28 ALA MB 1 32 TYR HE2 0.000 . 4.800 4.003 3.998 4.009 . 0 0 "[ . 1 . 2]" 1
70 1 30 ILE HB 1 32 TYR HE2 0.000 . 3.500 2.240 2.051 2.332 . 0 0 "[ . 1 . 2]" 1
71 1 32 TYR HE1 1 53 SER HB2 0.000 . 3.200 3.230 3.219 3.243 0.043 15 0 "[ . 1 . 2]" 1
72 1 32 TYR HE1 1 53 SER HB3 0.000 . 4.000 2.283 2.183 2.548 . 0 0 "[ . 1 . 2]" 1
73 1 26 SER HB2 1 32 TYR HE2 0.000 . 2.700 2.728 2.720 2.733 0.033 5 0 "[ . 1 . 2]" 1
74 1 26 SER HB3 1 32 TYR HE2 2.700 2.700 7.700 3.870 3.772 4.017 . 0 0 "[ . 1 . 2]" 1
75 1 30 ILE MG 1 32 TYR HD2 0.000 . 4.000 3.363 3.354 3.382 . 0 0 "[ . 1 . 2]" 1
76 1 32 TYR HD1 1 51 VAL MG1 0.000 . 4.800 4.021 4.008 4.031 . 0 0 "[ . 1 . 2]" 1
77 1 32 TYR HD1 1 51 VAL MG2 0.000 . 4.000 3.109 3.025 3.271 . 0 0 "[ . 1 . 2]" 1
78 1 30 ILE HB 1 32 TYR HD2 0.000 . 4.000 3.838 3.727 3.918 . 0 0 "[ . 1 . 2]" 1
79 1 32 TYR HD1 1 53 SER HB2 0.000 . 4.000 3.808 3.770 3.863 . 0 0 "[ . 1 . 2]" 1
80 1 32 TYR HD1 1 53 SER HB3 0.000 . 5.000 2.776 2.682 2.914 . 0 0 "[ . 1 . 2]" 1
81 1 26 SER HB2 1 32 TYR HD2 0.000 . 5.000 3.261 3.158 3.412 . 0 0 "[ . 1 . 2]" 1
82 1 31 ARG HA 1 32 TYR HD2 0.000 . 4.000 3.666 3.454 3.791 . 0 0 "[ . 1 . 2]" 1
83 1 33 GLU H 1 52 ARG H 0.000 . 3.500 3.150 3.081 3.232 . 0 0 "[ . 1 . 2]" 1
84 1 32 TYR HA 1 33 GLU H 0.000 . 2.700 2.246 2.211 2.265 . 0 0 "[ . 1 . 2]" 1
85 1 32 TYR HB3 1 33 GLU H 0.000 . 4.000 3.315 3.083 3.435 . 0 0 "[ . 1 . 2]" 1
86 1 33 GLU H 1 51 VAL MG2 0.000 . 4.000 3.023 2.916 3.091 . 0 0 "[ . 1 . 2]" 1
87 1 33 GLU H 1 34 GLY H 3.200 3.200 8.200 4.481 4.438 4.498 . 0 0 "[ . 1 . 2]" 1
88 1 33 GLU HA 1 34 GLY H 0.000 . 2.700 2.241 2.204 2.248 . 0 0 "[ . 1 . 2]" 1
89 1 34 GLY H 1 34 GLY HA3 2.700 2.700 7.700 2.907 2.878 2.915 . 0 0 "[ . 1 . 2]" 1
90 1 34 GLY H 1 34 GLY HA2 2.700 2.700 7.700 2.775 2.742 2.787 . 0 0 "[ . 1 . 2]" 1
91 1 23 SER HA 1 34 GLY H 0.000 . 4.000 3.640 3.598 3.727 . 0 0 "[ . 1 . 2]" 1
92 1 34 GLY H 1 48 LEU MD1 0.000 . 4.700 3.936 3.931 3.940 . 0 0 "[ . 1 . 2]" 1
93 1 35 ILE H 1 49 ALA H 0.000 . 3.500 3.513 3.506 3.517 0.017 8 0 "[ . 1 . 2]" 1
94 1 21 LYS HA 1 35 ILE HA 0.000 . 2.700 2.463 2.283 2.631 . 0 0 "[ . 1 . 2]" 1
95 1 34 GLY HA3 1 35 ILE H 0.000 . 2.700 2.642 2.610 2.651 . 0 0 "[ . 1 . 2]" 1
96 1 34 GLY HA2 1 35 ILE H 0.000 . 2.700 2.609 2.579 2.619 . 0 0 "[ . 1 . 2]" 1
97 1 36 LEU H 1 36 LEU HA 2.700 2.700 7.700 2.870 2.840 2.881 . 0 0 "[ . 1 . 2]" 1
98 1 35 ILE HA 1 36 LEU H 0.000 . 2.700 2.240 2.203 2.263 . 0 0 "[ . 1 . 2]" 1
99 1 21 LYS HA 1 36 LEU H 0.000 . 4.000 3.672 3.452 3.814 . 0 0 "[ . 1 . 2]" 1
100 1 22 ILE MD 1 36 LEU H 0.000 . 4.800 3.301 3.181 3.398 . 0 0 "[ . 1 . 2]" 1
101 1 37 TYR H 1 38 THR H 0.000 . 2.700 2.436 2.391 2.487 . 0 0 "[ . 1 . 2]" 1
102 1 36 LEU HA 1 37 TYR H 0.000 . 2.700 2.218 2.162 2.231 . 0 0 "[ . 1 . 2]" 1
103 1 37 TYR H 1 37 TYR HA 2.700 2.700 7.700 2.967 2.926 2.978 . 0 0 "[ . 1 . 2]" 1
104 1 37 TYR H 1 48 LEU HA 0.000 . 4.000 2.476 2.395 2.554 . 0 0 "[ . 1 . 2]" 1
105 1 37 TYR HD2 1 47 ALA MB 0.000 . 3.500 2.943 2.939 2.950 . 0 0 "[ . 1 . 2]" 1
106 1 37 TYR HE2 1 47 ALA MB 0.000 . 5.800 4.737 4.709 4.771 . 0 0 "[ . 1 . 2]" 1
107 1 37 TYR HD2 1 38 THR HB 0.000 . 5.000 4.535 4.422 4.828 . 0 0 "[ . 1 . 2]" 1
108 1 37 TYR HD2 1 38 THR H 0.000 . 4.000 3.585 3.489 3.822 . 0 0 "[ . 1 . 2]" 1
109 1 37 TYR HD2 1 74 TYR HE2 0.000 . 4.000 2.214 2.110 2.271 . 0 0 "[ . 1 . 2]" 1
110 1 37 TYR HD2 1 74 TYR HD2 0.000 . 4.000 4.011 4.008 4.019 0.019 7 0 "[ . 1 . 2]" 1
111 1 37 TYR HE2 1 74 TYR HE2 0.000 . 3.200 2.064 2.020 2.112 . 0 0 "[ . 1 . 2]" 1
112 1 38 THR H 1 47 ALA H 0.000 . 3.500 3.502 3.485 3.508 0.008 4 0 "[ . 1 . 2]" 1
113 1 37 TYR HA 1 38 THR H 0.000 . 4.000 3.593 3.578 3.596 . 0 0 "[ . 1 . 2]" 1
114 1 38 THR H 1 47 ALA MB 0.000 . 4.000 2.998 2.936 3.082 . 0 0 "[ . 1 . 2]" 1
115 1 38 THR HA 1 39 ILE H 0.000 . 2.700 2.261 2.236 2.271 . 0 0 "[ . 1 . 2]" 1
116 1 40 ASP H 1 45 THR H 0.000 . 4.000 4.013 4.001 4.023 0.023 16 0 "[ . 1 . 2]" 1
117 1 39 ILE HA 1 40 ASP H 0.000 . 2.700 2.219 2.166 2.226 . 0 0 "[ . 1 . 2]" 1
118 1 41 THR H 1 42 GLU H 0.000 . 2.700 2.584 2.568 2.612 . 0 0 "[ . 1 . 2]" 1
119 1 40 ASP HA 1 41 THR H 0.000 . 2.700 2.279 2.228 2.292 . 0 0 "[ . 1 . 2]" 1
120 1 42 GLU H 1 43 ASN H 0.000 . 2.700 2.746 2.722 2.754 0.054 19 0 "[ . 1 . 2]" 1
121 1 41 THR HA 1 42 GLU H 2.700 2.700 7.700 3.542 3.527 3.553 . 0 0 "[ . 1 . 2]" 1
122 1 41 THR MG 1 42 GLU H 0.000 . 4.800 3.751 3.701 3.808 . 0 0 "[ . 1 . 2]" 1
123 1 42 GLU HA 1 43 ASN H 2.700 2.700 7.700 3.526 3.516 3.528 . 0 0 "[ . 1 . 2]" 1
124 1 43 ASN H 1 44 SER H 0.000 . 2.700 2.413 2.393 2.445 . 0 0 "[ . 1 . 2]" 1
125 1 44 SER H 1 45 THR H 0.000 . 3.200 2.983 2.932 3.000 . 0 0 "[ . 1 . 2]" 1
126 1 44 SER H 1 44 SER HA 0.000 . 2.700 2.356 2.297 2.361 . 0 0 "[ . 1 . 2]" 1
127 1 43 ASN HA 1 44 SER H 2.700 2.700 7.700 3.205 3.168 3.229 . 0 0 "[ . 1 . 2]" 1
128 1 45 THR H 1 46 VAL H 3.200 3.200 8.200 4.467 4.434 4.476 . 0 0 "[ . 1 . 2]" 1
129 1 43 ASN QB 1 45 THR H 0.000 . 4.000 3.483 3.379 3.530 . 0 0 "[ . 1 . 2]" 1
130 1 45 THR MG 1 79 GLY H 0.000 . 4.000 3.338 3.334 3.341 . 0 0 "[ . 1 . 2]" 1
131 1 45 THR HA 1 46 VAL H 0.000 . 2.700 2.291 2.255 2.302 . 0 0 "[ . 1 . 2]" 1
132 1 46 VAL H 1 77 PHE H 0.000 . 3.500 3.497 3.464 3.513 0.013 15 0 "[ . 1 . 2]" 1
133 1 46 VAL H 1 79 GLY H 3.200 3.200 8.200 4.822 4.727 4.875 . 0 0 "[ . 1 . 2]" 1
134 1 46 VAL H 1 78 ARG HA 0.000 . 3.500 3.433 3.353 3.510 0.010 1 0 "[ . 1 . 2]" 1
135 1 46 VAL HA 1 47 ALA H 0.000 . 2.700 2.247 2.202 2.261 . 0 0 "[ . 1 . 2]" 1
136 1 39 ILE HA 1 47 ALA H 0.000 . 3.500 3.504 3.466 3.525 0.025 15 0 "[ . 1 . 2]" 1
137 1 47 ALA HA 1 76 ILE HA 0.000 . 2.700 2.452 2.398 2.558 . 0 0 "[ . 1 . 2]" 1
138 1 48 LEU H 1 48 LEU HA 2.700 2.700 7.700 3.003 2.964 3.006 . 0 0 "[ . 1 . 2]" 1
139 1 47 ALA HA 1 48 LEU H 0.000 . 2.700 2.204 2.156 2.210 . 0 0 "[ . 1 . 2]" 1
140 1 48 LEU H 1 75 ILE H 0.000 . 3.500 3.484 3.460 3.511 0.011 1 0 "[ . 1 . 2]" 1
141 1 48 LEU H 1 75 ILE HB 0.000 . 4.500 4.412 4.361 4.572 0.072 4 0 "[ . 1 . 2]" 1
142 1 48 LEU H 1 76 ILE HA 0.000 . 4.000 3.445 3.402 3.478 . 0 0 "[ . 1 . 2]" 1
143 1 49 ALA H 1 49 ALA HA 2.700 2.700 7.700 3.001 2.964 3.005 . 0 0 "[ . 1 . 2]" 1
144 1 48 LEU HA 1 49 ALA H 0.000 . 2.700 2.239 2.202 2.247 . 0 0 "[ . 1 . 2]" 1
145 1 37 TYR HB2 1 49 ALA H 0.000 . 3.200 2.495 2.354 2.616 . 0 0 "[ . 1 . 2]" 1
146 1 37 TYR HB3 1 49 ALA H 0.000 . 4.000 3.541 3.433 3.641 . 0 0 "[ . 1 . 2]" 1
147 1 35 ILE HB 1 49 ALA H 0.000 . 4.000 3.981 3.932 4.009 0.009 4 0 "[ . 1 . 2]" 1
148 1 50 LYS H 1 51 VAL H 2.700 2.700 7.700 3.076 2.938 3.164 . 0 0 "[ . 1 . 2]" 1
149 1 49 ALA H 1 50 LYS H 3.200 3.200 8.200 4.546 4.508 4.556 . 0 0 "[ . 1 . 2]" 1
150 1 50 LYS H 1 50 LYS HA 0.000 . 2.700 2.359 2.298 2.364 . 0 0 "[ . 1 . 2]" 1
151 1 49 ALA HA 1 50 LYS H 0.000 . 3.200 2.437 2.377 2.459 . 0 0 "[ . 1 . 2]" 1
152 1 50 LYS H 1 73 GLU HA 0.000 . 4.000 2.872 2.759 2.938 . 0 0 "[ . 1 . 2]" 1
153 1 50 LYS H 1 51 VAL MG1 0.000 . 4.800 3.827 3.767 3.955 . 0 0 "[ . 1 . 2]" 1
154 1 51 VAL H 1 52 ARG H 3.200 3.200 8.200 4.499 4.449 4.522 . 0 0 "[ . 1 . 2]" 1
155 1 51 VAL H 1 72 PHE H 0.000 . 3.500 3.502 3.386 3.540 0.040 4 0 "[ . 1 . 2]" 1
156 1 51 VAL H 1 51 VAL HA 2.700 2.700 7.700 3.001 2.962 3.005 . 0 0 "[ . 1 . 2]" 1
157 1 50 LYS HA 1 51 VAL H 0.000 . 2.700 2.611 2.551 2.651 . 0 0 "[ . 1 . 2]" 1
158 1 51 VAL H 1 72 PHE HB2 0.000 . 4.000 3.588 3.421 3.912 . 0 0 "[ . 1 . 2]" 1
159 1 51 VAL H 1 71 THR MG 0.000 . 4.000 2.996 2.653 3.353 . 0 0 "[ . 1 . 2]" 1
160 1 32 TYR HB3 1 51 VAL MG2 0.000 . 4.000 2.578 2.475 2.692 . 0 0 "[ . 1 . 2]" 1
161 1 52 ARG H 1 52 ARG HA 2.700 2.700 7.700 2.992 2.949 3.004 . 0 0 "[ . 1 . 2]" 1
162 1 51 VAL HA 1 52 ARG H 0.000 . 2.700 2.270 2.214 2.286 . 0 0 "[ . 1 . 2]" 1
163 1 34 GLY HA3 1 52 ARG H 0.000 . 4.000 4.019 3.993 4.036 0.036 10 0 "[ . 1 . 2]" 1
164 1 53 SER H 1 53 SER HA 2.700 2.700 7.700 2.978 2.937 2.987 . 0 0 "[ . 1 . 2]" 1
165 1 52 ARG HA 1 53 SER H 0.000 . 2.700 2.310 2.277 2.351 . 0 0 "[ . 1 . 2]" 1
166 1 53 SER H 1 53 SER HB3 0.000 . 3.200 2.571 2.502 2.649 . 0 0 "[ . 1 . 2]" 1
167 1 54 PHE H 1 55 GLY H 0.000 . 3.200 2.620 2.588 2.651 . 0 0 "[ . 1 . 2]" 1
168 1 54 PHE H 1 54 PHE HA 2.700 2.700 7.700 2.901 2.857 2.915 . 0 0 "[ . 1 . 2]" 1
169 1 53 SER HA 1 54 PHE H 0.000 . 2.700 2.231 2.182 2.244 . 0 0 "[ . 1 . 2]" 1
170 1 53 SER HB2 1 54 PHE H 0.000 . 5.000 3.402 3.316 3.504 . 0 0 "[ . 1 . 2]" 1
171 1 30 ILE MG 1 54 PHE H 0.000 . 4.800 3.879 3.736 3.996 . 0 0 "[ . 1 . 2]" 1
172 1 32 TYR HA 1 54 PHE HD2 0.000 . 4.000 3.826 3.562 4.005 0.005 16 0 "[ . 1 . 2]" 1
173 1 32 TYR HA 1 54 PHE HE2 0.000 . 5.000 4.693 4.218 5.007 0.007 2 0 "[ . 1 . 2]" 1
174 1 31 ARG HB3 1 54 PHE HD2 0.000 . 4.000 2.703 2.039 4.007 0.007 6 0 "[ . 1 . 2]" 1
175 1 54 PHE HD2 1 55 GLY H 0.000 . 5.000 4.572 4.333 4.716 . 0 0 "[ . 1 . 2]" 1
176 1 33 GLU H 1 54 PHE HD2 0.000 . 5.000 4.092 3.339 4.561 . 0 0 "[ . 1 . 2]" 1
177 1 54 PHE HA 1 55 GLY H 2.700 2.700 7.700 3.571 3.550 3.577 . 0 0 "[ . 1 . 2]" 1
178 1 55 GLY H 1 55 GLY HA2 2.700 2.700 7.700 2.897 2.866 2.900 . 0 0 "[ . 1 . 2]" 1
179 1 55 GLY H 1 55 GLY HA3 2.700 2.700 7.700 2.786 2.753 2.789 . 0 0 "[ . 1 . 2]" 1
180 1 30 ILE MG 1 55 GLY H 0.000 . 4.000 3.134 2.966 3.298 . 0 0 "[ . 1 . 2]" 1
181 1 56 THR H 1 57 GLU H 0.000 . 2.700 2.114 1.969 2.267 . 0 0 "[ . 1 . 2]" 1
182 1 56 THR H 1 65 ILE HB 0.000 . 5.000 4.884 4.346 5.022 0.022 14 0 "[ . 1 . 2]" 1
183 1 30 ILE MG 1 56 THR H 0.000 . 5.800 4.594 4.441 4.731 . 0 0 "[ . 1 . 2]" 1
184 1 55 GLY HA3 1 56 THR H 0.000 . 2.700 2.491 2.409 2.642 . 0 0 "[ . 1 . 2]" 1
185 1 56 THR H 1 65 ILE MG 0.000 . 5.800 4.756 4.404 4.837 . 0 0 "[ . 1 . 2]" 1
186 1 57 GLU H 1 58 ASP H 2.700 2.700 5.900 2.730 2.663 2.821 0.037 16 0 "[ . 1 . 2]" 1
187 1 57 GLU H 1 57 GLU HA 2.700 2.700 7.700 2.850 2.796 2.875 . 0 0 "[ . 1 . 2]" 1
188 1 56 THR HA 1 57 GLU H 2.700 2.700 7.700 3.388 3.268 3.539 . 0 0 "[ . 1 . 2]" 1
189 1 58 ASP H 1 59 ARG H 0.000 . 2.700 2.709 2.667 2.728 0.028 10 0 "[ . 1 . 2]" 1
190 1 58 ASP H 1 58 ASP HA 2.700 2.700 7.700 2.854 2.803 2.869 . 0 0 "[ . 1 . 2]" 1
191 1 57 GLU HA 1 58 ASP H 2.700 2.700 7.700 3.521 3.489 3.542 . 0 0 "[ . 1 . 2]" 1
192 1 61 THR H 1 62 ASP H 2.700 2.700 5.900 4.501 4.464 4.536 . 0 0 "[ . 1 . 2]" 1
193 1 60 PRO HA 1 61 THR H 0.000 . 2.700 2.225 2.171 2.291 . 0 0 "[ . 1 . 2]" 1
194 1 62 ASP H 1 63 ARG H 2.700 2.700 5.900 2.656 2.582 2.667 0.118 6 0 "[ . 1 . 2]" 1
195 1 62 ASP H 1 62 ASP HA 2.700 2.700 7.700 2.922 2.877 2.925 . 0 0 "[ . 1 . 2]" 1
196 1 61 THR HA 1 62 ASP H 0.000 . 2.700 2.428 2.404 2.433 . 0 0 "[ . 1 . 2]" 1
197 1 62 ASP HA 1 63 ARG H 2.700 2.700 7.700 3.389 3.359 3.476 . 0 0 "[ . 1 . 2]" 1
198 1 63 ARG H 1 63 ARG HA 2.700 2.700 7.700 2.993 2.968 3.000 . 0 0 "[ . 1 . 2]" 1
199 1 61 THR MG 1 63 ARG H 4.000 4.000 9.000 4.128 4.094 4.154 . 0 0 "[ . 1 . 2]" 1
200 1 61 THR HA 1 63 ARG H 0.000 . 4.000 4.021 4.012 4.067 0.067 6 0 "[ . 1 . 2]" 1
201 1 65 ILE H 1 65 ILE HA 2.700 2.700 7.700 2.999 2.966 3.007 . 0 0 "[ . 1 . 2]" 1
202 1 64 PRO HA 1 65 ILE H 0.000 . 2.700 2.235 2.182 2.297 . 0 0 "[ . 1 . 2]" 1
203 1 56 THR MG 1 65 ILE H 0.000 . 5.800 4.751 4.348 4.841 . 0 0 "[ . 1 . 2]" 1
204 1 66 ALA H 1 66 ALA HA 2.700 2.700 7.700 2.932 2.867 2.984 . 0 0 "[ . 1 . 2]" 1
205 1 65 ILE HA 1 66 ALA H 0.000 . 2.700 2.258 2.169 2.288 . 0 0 "[ . 1 . 2]" 1
206 1 66 ALA HA 1 67 PRO HD3 0.000 . 2.700 2.172 1.982 2.582 . 0 0 "[ . 1 . 2]" 1
207 1 66 ALA HA 1 67 PRO HD2 0.000 . 3.200 2.652 2.044 2.916 . 0 0 "[ . 1 . 2]" 1
208 1 68 ARG H 1 68 ARG HA 2.700 2.700 7.700 2.965 2.860 3.006 . 0 0 "[ . 1 . 2]" 1
209 1 67 PRO HA 1 68 ARG H 0.000 . 2.700 2.323 2.194 2.448 . 0 0 "[ . 1 . 2]" 1
210 1 70 GLU H 1 71 THR H 2.700 2.700 7.700 4.556 4.428 4.690 . 0 0 "[ . 1 . 2]" 1
211 1 68 ARG H 1 70 GLU H 4.000 4.000 9.000 5.418 4.429 6.889 . 0 0 "[ . 1 . 2]" 1
212 1 69 ASP HA 1 70 GLU H 2.700 2.700 7.700 3.208 2.888 3.607 . 0 0 "[ . 1 . 2]" 1
213 1 68 ARG HA 1 70 GLU H 0.000 . 5.000 4.024 3.312 4.507 . 0 0 "[ . 1 . 2]" 1
214 1 71 THR H 1 72 PHE H 3.200 3.200 8.200 4.564 4.479 4.593 . 0 0 "[ . 1 . 2]" 1
215 1 71 THR H 1 71 THR HA 2.700 2.700 7.700 2.989 2.949 3.005 . 0 0 "[ . 1 . 2]" 1
216 1 70 GLU HA 1 71 THR H 0.000 . 2.700 2.376 2.255 2.705 0.005 18 0 "[ . 1 . 2]" 1
217 1 50 LYS HA 1 71 THR MG 0.000 . 4.000 2.891 2.343 3.267 . 0 0 "[ . 1 . 2]" 1
218 1 72 PHE H 1 72 PHE HA 2.700 2.700 7.700 2.981 2.950 2.988 . 0 0 "[ . 1 . 2]" 1
219 1 71 THR HA 1 72 PHE H 0.000 . 2.700 2.341 2.231 2.510 . 0 0 "[ . 1 . 2]" 1
220 1 52 ARG HA 1 72 PHE H 0.000 . 3.500 3.492 3.442 3.535 0.035 4 0 "[ . 1 . 2]" 1
221 1 72 PHE HD2 1 75 ILE MD 0.000 . 4.000 2.826 2.453 3.287 . 0 0 "[ . 1 . 2]" 1
222 1 72 PHE HE2 1 75 ILE MD 0.000 . 4.800 3.961 3.791 4.120 . 0 0 "[ . 1 . 2]" 1
223 1 73 GLU H 1 74 TYR H 2.700 2.700 7.700 2.681 2.666 2.692 0.034 1 0 "[ . 1 . 2]" 1
224 1 73 GLU H 1 73 GLU HA 2.700 2.700 7.700 2.884 2.834 2.893 . 0 0 "[ . 1 . 2]" 1
225 1 72 PHE HA 1 73 GLU H 0.000 . 2.700 2.208 2.167 2.239 . 0 0 "[ . 1 . 2]" 1
226 1 74 TYR H 1 74 TYR HA 2.700 2.700 7.700 2.970 2.931 2.979 . 0 0 "[ . 1 . 2]" 1
227 1 72 PHE HB3 1 74 TYR H 0.000 . 5.000 3.410 3.062 3.583 . 0 0 "[ . 1 . 2]" 1
228 1 47 ALA MB 1 74 TYR HE1 0.000 . 3.500 2.234 2.131 2.341 . 0 0 "[ . 1 . 2]" 1
229 1 47 ALA MB 1 74 TYR HD1 0.000 . 4.800 4.017 4.009 4.021 . 0 0 "[ . 1 . 2]" 1
230 1 74 TYR HA 1 74 TYR HD1 0.000 . 4.000 3.433 3.278 3.555 . 0 0 "[ . 1 . 2]" 1
231 1 74 TYR H 1 75 ILE H 3.200 3.200 8.200 4.092 4.060 4.111 . 0 0 "[ . 1 . 2]" 1
232 1 75 ILE H 1 75 ILE HA 2.700 2.700 7.700 3.002 2.957 3.006 . 0 0 "[ . 1 . 2]" 1
233 1 74 TYR HA 1 75 ILE H 0.000 . 2.700 2.208 2.158 2.213 . 0 0 "[ . 1 . 2]" 1
234 1 51 VAL MG1 1 75 ILE H 0.000 . 4.000 3.270 3.154 3.333 . 0 0 "[ . 1 . 2]" 1
235 1 49 ALA HA 1 75 ILE H 0.000 . 3.500 3.546 3.540 3.553 0.053 1 0 "[ . 1 . 2]" 1
236 1 75 ILE MG 1 77 PHE HE2 0.000 . 4.000 2.914 2.714 3.082 . 0 0 "[ . 1 . 2]" 1
237 1 76 ILE H 1 76 ILE HA 2.700 2.700 7.700 2.998 2.962 3.002 . 0 0 "[ . 1 . 2]" 1
238 1 75 ILE HA 1 76 ILE H 0.000 . 2.700 2.294 2.237 2.309 . 0 0 "[ . 1 . 2]" 1
239 1 75 ILE MG 1 76 ILE H 0.000 . 4.000 2.256 2.189 2.345 . 0 0 "[ . 1 . 2]" 1
240 1 77 PHE H 1 77 PHE HA 2.700 2.700 7.700 3.001 2.959 3.006 . 0 0 "[ . 1 . 2]" 1
241 1 76 ILE HA 1 77 PHE H 0.000 . 2.700 2.226 2.184 2.237 . 0 0 "[ . 1 . 2]" 1
242 1 47 ALA HA 1 77 PHE H 0.000 . 4.000 3.417 3.376 3.510 . 0 0 "[ . 1 . 2]" 1
243 1 75 ILE MG 1 77 PHE HD2 0.000 . 4.800 3.795 3.557 3.984 . 0 0 "[ . 1 . 2]" 1
244 1 75 ILE MD 1 77 PHE HE2 0.000 . 5.800 3.678 3.488 4.020 . 0 0 "[ . 1 . 2]" 1
245 1 77 PHE QB 1 82 ILE MD 0.000 . 4.300 2.132 1.942 2.266 . 0 0 "[ . 1 . 2]" 1
246 1 32 TYR HE1 1 77 PHE HZ 0.000 . 5.000 4.066 3.844 4.278 . 0 0 "[ . 1 . 2]" 1
247 1 32 TYR HE2 1 77 PHE HZ 0.000 . 5.000 5.001 4.996 5.004 0.004 5 0 "[ . 1 . 2]" 1
248 1 32 TYR HB3 1 77 PHE HZ 0.000 . 5.000 3.858 3.680 4.098 . 0 0 "[ . 1 . 2]" 1
249 1 32 TYR HB2 1 77 PHE HZ 0.000 . 5.000 4.250 4.035 4.450 . 0 0 "[ . 1 . 2]" 1
250 1 77 PHE HD1 1 78 ARG H 0.000 . 4.000 3.856 3.765 3.968 . 0 0 "[ . 1 . 2]" 1
251 1 48 LEU H 1 77 PHE HD2 4.000 4.000 9.000 3.998 3.994 4.040 0.006 10 0 "[ . 1 . 2]" 1
252 1 77 PHE HD1 1 82 ILE H 4.000 4.000 9.000 5.587 5.344 5.809 . 0 0 "[ . 1 . 2]" 1
253 1 78 ARG H 1 78 ARG HA 2.700 2.700 7.700 2.994 2.949 3.000 . 0 0 "[ . 1 . 2]" 1
254 1 77 PHE HA 1 78 ARG H 0.000 . 2.700 2.266 2.218 2.284 . 0 0 "[ . 1 . 2]" 1
255 1 78 ARG HA 1 79 GLY H 0.000 . 2.700 2.326 2.276 2.334 . 0 0 "[ . 1 . 2]" 1
256 1 45 THR HA 1 79 GLY H 0.000 . 4.000 3.229 3.199 3.273 . 0 0 "[ . 1 . 2]" 1
257 1 80 SER H 1 81 ASP H 0.000 . 3.200 2.712 2.649 2.736 . 0 0 "[ . 1 . 2]" 1
258 1 80 SER H 1 80 SER HA 2.700 2.700 7.700 2.877 2.839 2.882 . 0 0 "[ . 1 . 2]" 1
259 1 80 SER H 1 82 ILE MD 4.000 4.000 9.000 4.475 4.400 4.609 . 0 0 "[ . 1 . 2]" 1
260 1 81 ASP H 1 82 ILE H 0.000 . 2.700 2.413 2.286 2.437 . 0 0 "[ . 1 . 2]" 1
261 1 80 SER HA 1 81 ASP H 3.200 3.200 8.200 3.578 3.552 3.584 . 0 0 "[ . 1 . 2]" 1
262 1 78 ARG HB3 1 81 ASP H 0.000 . 4.000 3.880 3.814 3.916 . 0 0 "[ . 1 . 2]" 1
263 1 78 ARG HB2 1 81 ASP H 0.000 . 4.000 3.028 2.932 3.124 . 0 0 "[ . 1 . 2]" 1
264 1 79 GLY HA3 1 81 ASP H 3.200 3.200 8.200 4.456 4.235 4.522 . 0 0 "[ . 1 . 2]" 1
265 1 79 GLY HA2 1 81 ASP H 3.200 3.200 8.200 4.991 4.820 5.043 . 0 0 "[ . 1 . 2]" 1
266 1 81 ASP HA 1 82 ILE H 2.700 2.700 7.700 3.531 3.516 3.534 . 0 0 "[ . 1 . 2]" 1
267 1 82 ILE MG 1 83 LYS HA 0.000 . 4.700 3.912 3.799 3.922 . 0 0 "[ . 1 . 2]" 1
268 1 79 GLY HA3 1 82 ILE MD 0.000 . 4.800 2.096 2.030 2.279 . 0 0 "[ . 1 . 2]" 1
269 1 79 GLY HA2 1 82 ILE MD 0.000 . 4.000 3.555 3.484 3.731 . 0 0 "[ . 1 . 2]" 1
270 1 83 LYS H 1 84 ASP H 0.000 . 2.700 2.198 2.153 2.261 . 0 0 "[ . 1 . 2]" 1
271 1 83 LYS H 1 83 LYS HA 2.700 2.700 7.700 2.986 2.950 2.995 . 0 0 "[ . 1 . 2]" 1
272 1 82 ILE HA 1 83 LYS H 0.000 . 2.700 2.252 2.231 2.288 . 0 0 "[ . 1 . 2]" 1
273 1 26 SER HA 1 83 LYS H 2.700 2.700 7.700 2.793 2.696 2.924 0.004 3 0 "[ . 1 . 2]" 1
274 1 83 LYS HA 1 84 ASP H 2.700 2.700 7.700 3.572 3.564 3.580 . 0 0 "[ . 1 . 2]" 1
275 1 26 SER HA 1 84 ASP H 0.000 . 5.000 4.526 4.397 4.573 . 0 0 "[ . 1 . 2]" 1
276 1 82 ILE MG 1 84 ASP H 0.000 . 3.500 2.708 2.496 2.866 . 0 0 "[ . 1 . 2]" 1
277 1 85 LEU H 1 86 THR H 3.200 3.200 8.200 4.342 4.295 4.374 . 0 0 "[ . 1 . 2]" 1
278 1 84 ASP H 1 85 LEU H 3.200 3.200 8.200 4.401 4.373 4.427 . 0 0 "[ . 1 . 2]" 1
279 1 85 LEU H 1 85 LEU HA 2.700 2.700 7.700 3.002 2.961 3.006 . 0 0 "[ . 1 . 2]" 1
280 1 84 ASP HA 1 85 LEU H 0.000 . 2.700 2.279 2.257 2.316 . 0 0 "[ . 1 . 2]" 1
281 1 86 THR H 1 87 VAL H 3.200 3.200 8.200 4.431 4.364 4.462 . 0 0 "[ . 1 . 2]" 1
282 1 86 THR H 1 86 THR HA 2.700 2.700 7.700 3.000 2.957 3.005 . 0 0 "[ . 1 . 2]" 1
283 1 85 LEU HA 1 86 THR H 0.000 . 2.700 2.219 2.172 2.235 . 0 0 "[ . 1 . 2]" 1
284 1 24 LEU HA 1 86 THR H 0.000 . 4.000 3.588 3.496 3.779 . 0 0 "[ . 1 . 2]" 1
285 1 23 SER HB3 1 86 THR H 0.000 . 5.000 3.790 3.571 3.989 . 0 0 "[ . 1 . 2]" 1
286 1 22 ILE MG 1 86 THR H 0.000 . 5.800 3.362 3.142 3.570 . 0 0 "[ . 1 . 2]" 1
287 1 87 VAL H 1 87 VAL HA 2.700 2.700 7.700 2.984 2.947 3.000 . 0 0 "[ . 1 . 2]" 1
288 1 86 THR HA 1 87 VAL H 0.000 . 2.700 2.257 2.190 2.278 . 0 0 "[ . 1 . 2]" 1
289 1 88 CYS H 1 89 GLU H 0.000 . 3.200 2.273 2.024 2.465 . 0 0 "[ . 1 . 2]" 1
290 1 88 CYS H 1 88 CYS HA 2.700 2.700 7.700 2.967 2.931 3.004 . 0 0 "[ . 1 . 2]" 1
291 1 87 VAL HA 1 88 CYS H 0.000 . 2.700 2.284 2.248 2.299 . 0 0 "[ . 1 . 2]" 1
292 1 22 ILE HA 1 88 CYS H 3.000 3.000 3.500 2.967 2.951 2.986 0.049 8 0 "[ . 1 . 2]" 1
293 1 88 CYS HA 1 89 GLU H 2.700 2.700 7.700 3.557 3.527 3.563 . 0 0 "[ . 1 . 2]" 1
294 1 75 ILE CG2 1 77 PHE CE2 3.500 3.500 4.000 3.561 3.497 3.689 0.003 20 0 "[ . 1 . 2]" 1
295 1 51 VAL CG1 1 75 ILE CD1 3.500 3.500 4.000 3.682 3.469 4.516 0.516 4 1 "[ +. 1 . 2]" 1
296 1 30 ILE CD1 1 56 THR CG2 3.500 3.500 4.000 3.579 3.492 3.897 0.008 7 0 "[ . 1 . 2]" 1
297 1 36 LEU CD1 1 46 VAL CG1 3.500 3.500 4.000 3.486 3.470 3.500 0.030 4 0 "[ . 1 . 2]" 1
298 1 24 LEU CD1 1 82 ILE CG2 3.500 3.500 4.000 3.489 3.465 3.564 0.035 20 0 "[ . 1 . 2]" 1
299 1 24 LEU CD1 1 85 LEU CD1 3.500 3.500 4.000 3.487 3.466 3.494 0.034 1 0 "[ . 1 . 2]" 1
300 1 30 ILE CG2 1 32 TYR CE2 3.500 3.500 4.000 3.446 3.409 3.461 0.091 12 0 "[ . 1 . 2]" 1
301 1 18 ILE CB 1 39 ILE CB 0.000 . 6.500 6.529 6.508 6.560 0.060 5 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 30
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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 19 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 45 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 46 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 47 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 48 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 49 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 51 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 52 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 54 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 72 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 75 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 77 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 78 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 79 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 82 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 84 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 86 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 88 CYS 0.000 0.000 . 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 19 GLY H 1 36 LEU O 2.200 . 2.600 2.115 2.056 2.171 . 0 0 "[ . 1 . 2]" 2
2 1 20 SER O 1 36 LEU H 2.200 . 2.600 2.149 2.047 2.238 . 0 0 "[ . 1 . 2]" 2
3 1 22 ILE H 1 34 GLY O 2.200 . 2.600 2.163 2.121 2.214 . 0 0 "[ . 1 . 2]" 2
4 1 22 ILE O 1 34 GLY H 2.200 . 2.600 2.338 2.315 2.379 . 0 0 "[ . 1 . 2]" 2
5 1 24 LEU H 1 32 TYR O 2.200 . 2.600 2.012 1.988 2.051 . 0 0 "[ . 1 . 2]" 2
6 1 24 LEU O 1 32 TYR H 2.200 . 2.600 2.130 2.098 2.146 . 0 0 "[ . 1 . 2]" 2
7 1 26 SER H 1 30 ILE O 2.200 . 2.600 2.337 2.268 2.386 . 0 0 "[ . 1 . 2]" 2
8 1 26 SER O 1 29 GLU H 2.200 . 2.600 2.142 2.113 2.184 . 0 0 "[ . 1 . 2]" 2
9 1 31 ARG O 1 54 PHE H 2.200 . 2.600 2.244 2.183 2.330 . 0 0 "[ . 1 . 2]" 2
10 1 33 GLU H 1 52 ARG O 2.200 . 2.600 2.223 2.203 2.239 . 0 0 "[ . 1 . 2]" 2
11 1 33 GLU O 1 52 ARG H 2.200 . 2.600 2.115 2.095 2.156 . 0 0 "[ . 1 . 2]" 2
12 1 35 ILE H 1 49 ALA O 2.200 . 2.600 2.348 2.310 2.402 . 0 0 "[ . 1 . 2]" 2
13 1 38 THR H 1 47 ALA O 2.200 . 2.600 2.380 2.309 2.417 . 0 0 "[ . 1 . 2]" 2
14 1 38 THR O 1 47 ALA H 2.200 . 2.600 2.191 2.172 2.206 . 0 0 "[ . 1 . 2]" 2
15 1 40 ASP H 1 45 THR O 2.200 . 2.600 2.220 2.181 2.250 . 0 0 "[ . 1 . 2]" 2
16 1 40 ASP O 1 45 THR H 2.200 . 2.600 2.204 2.184 2.218 . 0 0 "[ . 1 . 2]" 2
17 1 41 THR O 1 44 SER H 2.200 . 2.600 2.112 2.091 2.120 . 0 0 "[ . 1 . 2]" 2
18 1 44 SER O 1 79 GLY H 2.200 . 2.600 2.272 2.246 2.303 . 0 0 "[ . 1 . 2]" 2
19 1 46 VAL H 1 77 PHE O 2.200 . 2.600 2.194 2.181 2.211 . 0 0 "[ . 1 . 2]" 2
20 1 46 VAL O 1 77 PHE H 2.200 . 2.600 2.219 2.207 2.232 . 0 0 "[ . 1 . 2]" 2
21 1 48 LEU H 1 75 ILE O 2.200 . 2.600 2.242 2.214 2.266 . 0 0 "[ . 1 . 2]" 2
22 1 48 LEU O 1 75 ILE H 2.200 . 2.600 2.210 2.181 2.228 . 0 0 "[ . 1 . 2]" 2
23 1 51 VAL H 1 72 PHE O 2.200 . 2.600 2.271 2.218 2.317 . 0 0 "[ . 1 . 2]" 2
24 1 51 VAL O 1 72 PHE H 2.200 . 2.600 2.188 2.124 2.279 . 0 0 "[ . 1 . 2]" 2
25 1 21 LYS O 1 88 CYS H 2.200 . 2.600 2.300 2.216 2.439 . 0 0 "[ . 1 . 2]" 2
26 1 23 SER H 1 86 THR O 2.200 . 2.600 2.119 2.060 2.145 . 0 0 "[ . 1 . 2]" 2
27 1 23 SER O 1 86 THR H 2.200 . 2.600 2.221 2.194 2.249 . 0 0 "[ . 1 . 2]" 2
28 1 25 ILE H 1 84 ASP O 2.200 . 2.600 2.095 2.065 2.116 . 0 0 "[ . 1 . 2]" 2
29 1 25 ILE O 1 84 ASP H 2.200 . 2.600 2.396 2.357 2.430 . 0 0 "[ . 1 . 2]" 2
30 1 78 ARG O 1 82 ILE H 2.200 . 2.600 2.176 2.148 2.213 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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