NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
374341 |
1ed7   |
4588 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ed7
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 356
_Distance_constraint_stats_list.Viol_count 342
_Distance_constraint_stats_list.Viol_total 412.798
_Distance_constraint_stats_list.Viol_max 0.181
_Distance_constraint_stats_list.Viol_rms 0.0090
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0013
_Distance_constraint_stats_list.Viol_average_violations_only 0.0402
_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 1 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 2 TRP 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 3 GLN 0.008 0.008 2 0 "[ . 1 . 2 . 3]"
1 4 VAL 0.714 0.067 23 0 "[ . 1 . 2 . 3]"
1 5 ASN 0.536 0.045 5 0 "[ . 1 . 2 . 3]"
1 6 THR 0.029 0.014 20 0 "[ . 1 . 2 . 3]"
1 7 ALA 0.006 0.006 21 0 "[ . 1 . 2 . 3]"
1 8 TYR 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 9 THR 0.044 0.019 1 0 "[ . 1 . 2 . 3]"
1 10 ALA 0.026 0.019 1 0 "[ . 1 . 2 . 3]"
1 11 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 12 GLN 0.018 0.011 26 0 "[ . 1 . 2 . 3]"
1 13 LEU 0.051 0.029 20 0 "[ . 1 . 2 . 3]"
1 14 VAL 1.118 0.181 1 0 "[ . 1 . 2 . 3]"
1 15 THR 0.177 0.034 15 0 "[ . 1 . 2 . 3]"
1 16 TYR 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 19 LYS 0.674 0.096 13 0 "[ . 1 . 2 . 3]"
1 20 THR 0.197 0.034 15 0 "[ . 1 . 2 . 3]"
1 21 TYR 1.790 0.181 1 0 "[ . 1 . 2 . 3]"
1 22 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 23 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 24 LEU 0.645 0.049 26 0 "[ . 1 . 2 . 3]"
1 25 GLN 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 26 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 27 HIS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 28 THR 0.006 0.006 21 0 "[ . 1 . 2 . 3]"
1 29 SER 0.218 0.035 14 0 "[ . 1 . 2 . 3]"
1 30 LEU 2.447 0.083 9 0 "[ . 1 . 2 . 3]"
1 31 ALA 0.083 0.027 26 0 "[ . 1 . 2 . 3]"
1 32 GLY 0.006 0.006 22 0 "[ . 1 . 2 . 3]"
1 33 TRP 1.186 0.067 8 0 "[ . 1 . 2 . 3]"
1 34 GLU 2.950 0.107 23 0 "[ . 1 . 2 . 3]"
1 35 PRO 1.725 0.067 27 0 "[ . 1 . 2 . 3]"
1 36 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 37 ASN 1.225 0.107 23 0 "[ . 1 . 2 . 3]"
1 38 VAL 3.534 0.159 14 0 "[ . 1 . 2 . 3]"
1 40 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 41 LEU 2.642 0.159 14 0 "[ . 1 . 2 . 3]"
1 42 TRP 2.715 0.114 1 0 "[ . 1 . 2 . 3]"
1 43 GLN 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 44 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 45 GLN 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
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 2 TRP H 1 15 THR H 4.000 . 4.000 1.898 1.844 2.099 . 0 0 "[ . 1 . 2 . 3]" 1
2 1 2 TRP H 1 3 GLN H 5.000 . 5.000 4.648 4.512 4.692 . 0 0 "[ . 1 . 2 . 3]" 1
3 1 2 TRP H 1 14 VAL HA 5.000 . 5.000 3.949 3.642 4.112 . 0 0 "[ . 1 . 2 . 3]" 1
4 1 2 TRP H 1 15 THR HB 5.000 . 5.000 4.316 3.649 4.872 . 0 0 "[ . 1 . 2 . 3]" 1
5 1 2 TRP H 1 2 TRP QB 3.000 . 3.600 2.163 2.130 2.213 . 0 0 "[ . 1 . 2 . 3]" 1
6 1 2 TRP H 1 14 VAL HB 4.000 . 4.000 3.496 3.274 3.690 . 0 0 "[ . 1 . 2 . 3]" 1
7 1 1 ALA MB 1 2 TRP H 5.000 . 6.000 2.897 1.874 3.657 . 0 0 "[ . 1 . 2 . 3]" 1
8 1 2 TRP H 1 15 THR MG 5.000 . 6.000 4.372 3.924 4.580 . 0 0 "[ . 1 . 2 . 3]" 1
9 1 2 TRP H 1 14 VAL MG2 5.000 . 6.000 4.101 3.769 4.307 . 0 0 "[ . 1 . 2 . 3]" 1
10 1 2 TRP H 1 14 VAL MG1 5.000 . 6.000 4.895 4.688 5.030 . 0 0 "[ . 1 . 2 . 3]" 1
11 1 3 GLN H 1 4 VAL H 5.000 . 5.000 4.354 3.833 4.554 . 0 0 "[ . 1 . 2 . 3]" 1
12 1 2 TRP HA 1 3 GLN H 3.000 . 3.000 2.288 2.208 2.479 . 0 0 "[ . 1 . 2 . 3]" 1
13 1 3 GLN H 1 6 THR HB 5.000 . 5.000 3.955 3.497 4.453 . 0 0 "[ . 1 . 2 . 3]" 1
14 1 3 GLN H 1 3 GLN QG 4.000 . 5.000 3.026 1.792 3.733 0.008 2 0 "[ . 1 . 2 . 3]" 1
15 1 3 GLN H 1 6 THR MG 5.000 . 6.000 4.022 3.163 4.766 . 0 0 "[ . 1 . 2 . 3]" 1
16 1 2 TRP QB 1 3 GLN H 5.000 . 6.000 3.657 3.301 3.927 . 0 0 "[ . 1 . 2 . 3]" 1
17 1 3 GLN HA 1 4 VAL H 3.000 . 3.000 2.263 2.210 2.435 . 0 0 "[ . 1 . 2 . 3]" 1
18 1 3 GLN QG 1 4 VAL H 5.000 . 6.000 4.190 3.569 4.845 . 0 0 "[ . 1 . 2 . 3]" 1
19 1 4 VAL H 1 4 VAL HB 4.000 . 4.000 2.813 2.310 3.578 . 0 0 "[ . 1 . 2 . 3]" 1
20 1 3 GLN QB 1 4 VAL H 5.000 . 6.000 3.208 2.601 3.734 . 0 0 "[ . 1 . 2 . 3]" 1
21 1 4 VAL H 1 4 VAL QG 4.000 . 5.700 1.896 1.733 2.224 0.067 23 0 "[ . 1 . 2 . 3]" 1
22 1 5 ASN H 1 29 SER H 5.000 . 5.000 4.976 4.803 5.035 0.035 14 0 "[ . 1 . 2 . 3]" 1
23 1 5 ASN H 1 31 ALA H 5.000 . 5.000 4.113 3.827 4.345 . 0 0 "[ . 1 . 2 . 3]" 1
24 1 5 ASN H 1 6 THR H 4.000 . 4.000 2.883 2.683 3.113 . 0 0 "[ . 1 . 2 . 3]" 1
25 1 4 VAL H 1 5 ASN H 5.000 . 5.000 4.668 4.629 4.696 . 0 0 "[ . 1 . 2 . 3]" 1
26 1 5 ASN H 1 30 LEU HA 5.000 . 5.000 1.931 1.839 2.379 . 0 0 "[ . 1 . 2 . 3]" 1
27 1 5 ASN H 1 5 ASN HA 3.000 . 3.000 2.366 2.359 2.371 . 0 0 "[ . 1 . 2 . 3]" 1
28 1 5 ASN H 1 6 THR HB 5.000 . 5.000 4.818 4.522 5.014 0.014 20 0 "[ . 1 . 2 . 3]" 1
29 1 4 VAL HA 1 5 ASN H 4.000 . 4.000 2.335 2.270 2.466 . 0 0 "[ . 1 . 2 . 3]" 1
30 1 4 VAL HB 1 5 ASN H 4.000 . 4.000 3.667 2.640 4.045 0.045 5 0 "[ . 1 . 2 . 3]" 1
31 1 4 VAL QG 1 5 ASN H 5.000 . 7.400 2.415 1.862 3.404 . 0 0 "[ . 1 . 2 . 3]" 1
32 1 5 ASN H 1 30 LEU MD2 5.000 . 6.000 4.702 4.453 4.876 . 0 0 "[ . 1 . 2 . 3]" 1
33 1 6 THR H 1 29 SER H 4.000 . 4.000 3.011 2.700 3.293 . 0 0 "[ . 1 . 2 . 3]" 1
34 1 6 THR H 1 28 THR HA 5.000 . 5.000 4.459 4.128 4.796 . 0 0 "[ . 1 . 2 . 3]" 1
35 1 6 THR H 1 30 LEU HA 5.000 . 5.000 4.185 3.921 4.321 . 0 0 "[ . 1 . 2 . 3]" 1
36 1 5 ASN HA 1 6 THR H 4.000 . 4.000 2.730 2.605 2.841 . 0 0 "[ . 1 . 2 . 3]" 1
37 1 6 THR H 1 6 THR HB 3.000 . 3.000 2.674 2.540 2.964 . 0 0 "[ . 1 . 2 . 3]" 1
38 1 5 ASN QB 1 6 THR H 5.000 . 6.000 3.924 3.865 4.016 . 0 0 "[ . 1 . 2 . 3]" 1
39 1 7 ALA H 1 29 SER H 5.000 . 5.000 4.877 4.490 5.001 0.001 14 0 "[ . 1 . 2 . 3]" 1
40 1 7 ALA H 1 8 TYR H 5.000 . 5.000 4.420 4.155 4.653 . 0 0 "[ . 1 . 2 . 3]" 1
41 1 7 ALA H 1 28 THR HA 5.000 . 5.000 4.655 4.445 4.878 . 0 0 "[ . 1 . 2 . 3]" 1
42 1 6 THR HA 1 7 ALA H 3.000 . 3.000 2.350 2.208 2.525 . 0 0 "[ . 1 . 2 . 3]" 1
43 1 6 THR HB 1 7 ALA H 5.000 . 5.000 3.900 3.338 4.389 . 0 0 "[ . 1 . 2 . 3]" 1
44 1 7 ALA H 1 28 THR MG 5.000 . 6.000 4.219 3.656 4.526 . 0 0 "[ . 1 . 2 . 3]" 1
45 1 6 THR MG 1 7 ALA H 4.000 . 5.000 2.213 1.804 3.069 . 0 0 "[ . 1 . 2 . 3]" 1
46 1 8 TYR H 1 29 SER H 5.000 . 5.000 3.745 3.288 4.115 . 0 0 "[ . 1 . 2 . 3]" 1
47 1 8 TYR H 1 28 THR HA 4.000 . 4.000 2.830 2.358 3.036 . 0 0 "[ . 1 . 2 . 3]" 1
48 1 7 ALA MB 1 8 TYR H 5.000 . 6.000 3.332 2.989 3.556 . 0 0 "[ . 1 . 2 . 3]" 1
49 1 8 TYR H 1 28 THR MG 5.000 . 6.000 4.623 4.220 4.889 . 0 0 "[ . 1 . 2 . 3]" 1
50 1 6 THR MG 1 8 TYR H 5.000 . 6.000 4.368 3.539 4.818 . 0 0 "[ . 1 . 2 . 3]" 1
51 1 8 TYR HA 1 9 THR H 3.000 . 3.000 2.344 2.249 2.462 . 0 0 "[ . 1 . 2 . 3]" 1
52 1 9 THR H 1 9 THR HB 4.000 . 4.000 3.527 3.124 3.677 . 0 0 "[ . 1 . 2 . 3]" 1
53 1 9 THR H 1 10 ALA H 5.000 . 5.000 4.531 4.402 4.597 . 0 0 "[ . 1 . 2 . 3]" 1
54 1 8 TYR QB 1 9 THR H 4.000 . 5.000 2.816 2.507 3.149 . 0 0 "[ . 1 . 2 . 3]" 1
55 1 9 THR HA 1 9 THR HB 3.000 . 3.000 2.585 2.394 2.890 . 0 0 "[ . 1 . 2 . 3]" 1
56 1 9 THR HA 1 10 ALA H 3.000 . 3.000 2.534 2.307 2.755 . 0 0 "[ . 1 . 2 . 3]" 1
57 1 9 THR HB 1 10 ALA H 3.000 . 3.000 2.483 1.972 3.019 0.019 1 0 "[ . 1 . 2 . 3]" 1
58 1 10 ALA H 1 25 GLN HA 5.000 . 5.000 4.133 3.749 4.497 . 0 0 "[ . 1 . 2 . 3]" 1
59 1 10 ALA H 1 11 GLY H 5.000 . 5.000 4.549 3.628 4.692 . 0 0 "[ . 1 . 2 . 3]" 1
60 1 10 ALA HA 1 11 GLY H 3.000 . 3.000 2.264 2.205 2.611 . 0 0 "[ . 1 . 2 . 3]" 1
61 1 11 GLY H 1 12 GLN H 4.000 . 4.000 2.333 1.848 2.801 . 0 0 "[ . 1 . 2 . 3]" 1
62 1 11 GLY H 1 23 CYS QB 4.000 . 5.000 3.118 2.246 3.805 . 0 0 "[ . 1 . 2 . 3]" 1
63 1 11 GLY H 1 24 LEU QD 5.000 . 7.400 4.069 2.702 4.791 . 0 0 "[ . 1 . 2 . 3]" 1
64 1 11 GLY QA 1 12 GLN H 4.000 . 5.000 2.835 2.758 2.893 . 0 0 "[ . 1 . 2 . 3]" 1
65 1 12 GLN H 1 23 CYS H 5.000 . 5.000 3.156 2.601 3.663 . 0 0 "[ . 1 . 2 . 3]" 1
66 1 12 GLN H 1 13 LEU H 5.000 . 5.000 4.589 4.517 4.636 . 0 0 "[ . 1 . 2 . 3]" 1
67 1 12 GLN H 1 12 GLN QB 3.000 . 3.600 2.046 1.973 2.240 . 0 0 "[ . 1 . 2 . 3]" 1
68 1 13 LEU H 1 14 VAL H 5.000 . 5.000 4.067 3.683 4.351 . 0 0 "[ . 1 . 2 . 3]" 1
69 1 12 GLN HA 1 13 LEU H 3.000 . 3.000 2.549 2.401 2.673 . 0 0 "[ . 1 . 2 . 3]" 1
70 1 13 LEU H 1 22 LYS HA 5.000 . 5.000 4.553 4.211 4.884 . 0 0 "[ . 1 . 2 . 3]" 1
71 1 12 GLN QG 1 13 LEU H 5.000 . 6.000 3.211 1.856 3.977 . 0 0 "[ . 1 . 2 . 3]" 1
72 1 12 GLN QB 1 13 LEU H 4.000 . 5.000 2.701 2.396 3.398 . 0 0 "[ . 1 . 2 . 3]" 1
73 1 14 VAL H 1 21 TYR H 4.000 . 4.000 3.511 2.954 3.997 . 0 0 "[ . 1 . 2 . 3]" 1
74 1 14 VAL H 1 15 THR H 5.000 . 5.000 4.521 4.467 4.589 . 0 0 "[ . 1 . 2 . 3]" 1
75 1 13 LEU HA 1 14 VAL H 3.000 . 3.000 2.244 2.196 2.355 . 0 0 "[ . 1 . 2 . 3]" 1
76 1 14 VAL H 1 22 LYS HA 5.000 . 5.000 3.007 2.496 3.495 . 0 0 "[ . 1 . 2 . 3]" 1
77 1 14 VAL H 1 21 TYR QB 5.000 . 6.000 3.403 2.910 3.632 . 0 0 "[ . 1 . 2 . 3]" 1
78 1 14 VAL H 1 22 LYS QB 5.000 . 6.000 4.780 4.141 5.383 . 0 0 "[ . 1 . 2 . 3]" 1
79 1 13 LEU QB 1 14 VAL H 4.000 . 5.000 3.817 3.576 3.976 . 0 0 "[ . 1 . 2 . 3]" 1
80 1 15 THR H 1 16 TYR H 5.000 . 5.000 4.185 4.060 4.329 . 0 0 "[ . 1 . 2 . 3]" 1
81 1 14 VAL HA 1 15 THR H 3.000 . 3.000 2.474 2.363 2.574 . 0 0 "[ . 1 . 2 . 3]" 1
82 1 15 THR H 1 15 THR HB 4.000 . 4.000 3.750 3.590 3.836 . 0 0 "[ . 1 . 2 . 3]" 1
83 1 14 VAL MG2 1 15 THR H 5.000 . 6.000 3.085 2.857 3.310 . 0 0 "[ . 1 . 2 . 3]" 1
84 1 14 VAL MG1 1 15 THR H 5.000 . 6.000 4.033 3.933 4.151 . 0 0 "[ . 1 . 2 . 3]" 1
85 1 14 VAL HB 1 15 THR H 3.000 . 3.000 2.685 2.458 2.950 . 0 0 "[ . 1 . 2 . 3]" 1
86 1 15 THR HA 1 20 THR HA 3.000 . 3.000 2.564 1.895 2.919 . 0 0 "[ . 1 . 2 . 3]" 1
87 1 15 THR HA 1 15 THR HB 3.000 . 3.000 2.577 2.464 2.722 . 0 0 "[ . 1 . 2 . 3]" 1
88 1 16 TYR H 1 19 LYS H 4.000 . 4.000 3.149 2.649 3.513 . 0 0 "[ . 1 . 2 . 3]" 1
89 1 15 THR MG 1 16 TYR H 5.000 . 6.000 3.987 3.662 4.228 . 0 0 "[ . 1 . 2 . 3]" 1
90 1 16 TYR H 1 19 LYS QD 5.000 . 6.000 5.009 4.642 5.423 . 0 0 "[ . 1 . 2 . 3]" 1
91 1 16 TYR H 1 19 LYS QB 5.000 . 6.000 2.425 1.886 2.638 . 0 0 "[ . 1 . 2 . 3]" 1
92 1 15 THR HB 1 16 TYR H 4.000 . 4.000 3.628 3.365 3.804 . 0 0 "[ . 1 . 2 . 3]" 1
93 1 15 THR HA 1 16 TYR H 3.000 . 3.000 2.220 2.199 2.238 . 0 0 "[ . 1 . 2 . 3]" 1
94 1 19 LYS H 1 20 THR H 5.000 . 5.000 4.525 4.426 4.602 . 0 0 "[ . 1 . 2 . 3]" 1
95 1 15 THR HA 1 19 LYS H 5.000 . 5.000 4.329 4.023 4.724 . 0 0 "[ . 1 . 2 . 3]" 1
96 1 15 THR HB 1 19 LYS H 5.000 . 5.000 3.935 3.542 4.681 . 0 0 "[ . 1 . 2 . 3]" 1
97 1 19 LYS H 1 19 LYS QD 4.000 . 5.000 4.076 3.106 4.539 . 0 0 "[ . 1 . 2 . 3]" 1
98 1 19 LYS H 1 19 LYS QG 4.000 . 5.000 3.086 2.239 4.214 . 0 0 "[ . 1 . 2 . 3]" 1
99 1 15 THR MG 1 19 LYS H 5.000 . 6.000 4.751 4.367 4.993 . 0 0 "[ . 1 . 2 . 3]" 1
100 1 19 LYS HA 1 19 LYS QD 4.000 . 5.000 2.356 1.855 3.749 . 0 0 "[ . 1 . 2 . 3]" 1
101 1 19 LYS HA 1 20 THR H 3.000 . 3.000 2.312 2.226 2.458 . 0 0 "[ . 1 . 2 . 3]" 1
102 1 20 THR H 1 21 TYR H 5.000 . 5.000 4.375 4.107 4.527 . 0 0 "[ . 1 . 2 . 3]" 1
103 1 20 THR H 1 20 THR HB 3.000 . 3.000 2.649 2.312 3.020 0.020 17 0 "[ . 1 . 2 . 3]" 1
104 1 19 LYS QB 1 20 THR H 5.000 . 6.000 2.963 2.570 3.342 . 0 0 "[ . 1 . 2 . 3]" 1
105 1 19 LYS QD 1 20 THR H 4.000 . 5.000 3.458 1.948 4.488 . 0 0 "[ . 1 . 2 . 3]" 1
106 1 19 LYS QG 1 20 THR H 5.000 . 6.000 4.094 2.676 4.661 . 0 0 "[ . 1 . 2 . 3]" 1
107 1 14 VAL MG2 1 21 TYR H 5.000 . 6.000 3.032 2.371 3.441 . 0 0 "[ . 1 . 2 . 3]" 1
108 1 13 LEU MD2 1 21 TYR H 5.000 . 6.000 3.728 2.570 4.782 . 0 0 "[ . 1 . 2 . 3]" 1
109 1 20 THR MG 1 21 TYR H 5.000 . 6.000 2.892 2.487 3.248 . 0 0 "[ . 1 . 2 . 3]" 1
110 1 20 THR HB 1 21 TYR H 5.000 . 5.000 4.188 3.947 4.410 . 0 0 "[ . 1 . 2 . 3]" 1
111 1 20 THR HA 1 21 TYR H 3.000 . 3.000 2.224 2.205 2.247 . 0 0 "[ . 1 . 2 . 3]" 1
112 1 13 LEU HA 1 21 TYR H 5.000 . 5.000 4.859 4.455 5.029 0.029 20 0 "[ . 1 . 2 . 3]" 1
113 1 13 LEU HA 1 22 LYS HA 3.000 . 3.000 2.181 1.863 2.579 . 0 0 "[ . 1 . 2 . 3]" 1
114 1 22 LYS HA 1 22 LYS QD 4.000 . 5.000 3.576 2.730 4.418 . 0 0 "[ . 1 . 2 . 3]" 1
115 1 13 LEU QB 1 22 LYS HA 4.000 . 5.000 4.204 3.434 4.499 . 0 0 "[ . 1 . 2 . 3]" 1
116 1 13 LEU MD2 1 22 LYS HA 4.000 . 5.000 3.374 2.329 4.120 . 0 0 "[ . 1 . 2 . 3]" 1
117 1 14 VAL MG2 1 23 CYS H 5.000 . 6.000 4.073 3.534 4.734 . 0 0 "[ . 1 . 2 . 3]" 1
118 1 22 LYS QG 1 23 CYS H 4.000 . 5.000 3.659 2.886 4.041 . 0 0 "[ . 1 . 2 . 3]" 1
119 1 22 LYS QD 1 23 CYS H 5.000 . 6.000 5.078 3.861 5.440 . 0 0 "[ . 1 . 2 . 3]" 1
120 1 22 LYS QB 1 23 CYS H 5.000 . 6.000 3.639 3.197 3.946 . 0 0 "[ . 1 . 2 . 3]" 1
121 1 12 GLN QB 1 23 CYS H 5.000 . 6.000 2.823 2.458 3.248 . 0 0 "[ . 1 . 2 . 3]" 1
122 1 23 CYS H 1 23 CYS QB 3.000 . 3.600 2.005 1.922 2.206 . 0 0 "[ . 1 . 2 . 3]" 1
123 1 22 LYS HA 1 23 CYS H 3.000 . 3.000 2.249 2.209 2.333 . 0 0 "[ . 1 . 2 . 3]" 1
124 1 13 LEU HA 1 23 CYS H 5.000 . 5.000 3.351 2.831 3.681 . 0 0 "[ . 1 . 2 . 3]" 1
125 1 23 CYS H 1 24 LEU H 5.000 . 5.000 4.653 4.598 4.697 . 0 0 "[ . 1 . 2 . 3]" 1
126 1 24 LEU H 1 41 LEU HA 5.000 . 5.000 3.371 2.703 3.923 . 0 0 "[ . 1 . 2 . 3]" 1
127 1 10 ALA MB 1 24 LEU H 5.000 . 6.000 4.902 4.857 4.945 . 0 0 "[ . 1 . 2 . 3]" 1
128 1 23 CYS QB 1 24 LEU H 5.000 . 6.000 3.446 3.187 3.722 . 0 0 "[ . 1 . 2 . 3]" 1
129 1 23 CYS HA 1 24 LEU H 3.000 . 3.000 2.269 2.220 2.396 . 0 0 "[ . 1 . 2 . 3]" 1
130 1 24 LEU H 1 42 TRP HA 4.000 . 4.000 3.862 3.453 4.043 0.043 5 0 "[ . 1 . 2 . 3]" 1
131 1 24 LEU H 1 25 GLN H 3.000 . 3.000 1.994 1.889 2.163 . 0 0 "[ . 1 . 2 . 3]" 1
132 1 24 LEU H 1 42 TRP H 5.000 . 5.000 4.994 4.714 5.049 0.049 26 0 "[ . 1 . 2 . 3]" 1
133 1 25 GLN HA 1 26 PRO QD 3.000 . 4.000 1.872 1.841 1.914 . 0 0 "[ . 1 . 2 . 3]" 1
134 1 24 LEU HA 1 25 GLN H 5.000 . 5.000 3.436 3.302 3.534 . 0 0 "[ . 1 . 2 . 3]" 1
135 1 25 GLN H 1 26 PRO QD 4.000 . 5.000 4.195 4.096 4.255 . 0 0 "[ . 1 . 2 . 3]" 1
136 1 24 LEU QB 1 25 GLN H 5.000 . 6.000 3.078 2.767 3.395 . 0 0 "[ . 1 . 2 . 3]" 1
137 1 10 ALA MB 1 25 GLN H 5.000 . 6.000 3.728 3.503 3.939 . 0 0 "[ . 1 . 2 . 3]" 1
138 1 24 LEU QD 1 25 GLN H 5.000 . 7.400 4.067 3.527 4.428 . 0 0 "[ . 1 . 2 . 3]" 1
139 1 25 GLN H 1 41 LEU MD2 5.000 . 6.000 3.251 2.108 4.897 . 0 0 "[ . 1 . 2 . 3]" 1
140 1 9 THR HA 1 27 HIS H 5.000 . 5.000 3.762 3.535 4.024 . 0 0 "[ . 1 . 2 . 3]" 1
141 1 8 TYR QB 1 27 HIS H 5.000 . 6.000 3.405 3.151 3.642 . 0 0 "[ . 1 . 2 . 3]" 1
142 1 7 ALA MB 1 28 THR HA 5.000 . 6.000 3.684 3.262 4.002 . 0 0 "[ . 1 . 2 . 3]" 1
143 1 7 ALA HA 1 28 THR HA 3.000 . 3.000 2.128 1.864 2.355 . 0 0 "[ . 1 . 2 . 3]" 1
144 1 5 ASN HA 1 28 THR MG 4.000 . 5.000 3.322 3.082 3.721 . 0 0 "[ . 1 . 2 . 3]" 1
145 1 7 ALA HA 1 28 THR MG 5.000 . 6.000 3.167 2.643 3.513 . 0 0 "[ . 1 . 2 . 3]" 1
146 1 6 THR HA 1 28 THR MG 5.000 . 6.000 4.074 3.731 4.660 . 0 0 "[ . 1 . 2 . 3]" 1
147 1 28 THR H 1 29 SER H 5.000 . 5.000 4.382 4.239 4.531 . 0 0 "[ . 1 . 2 . 3]" 1
148 1 28 THR HA 1 29 SER H 3.000 . 3.000 2.215 2.206 2.233 . 0 0 "[ . 1 . 2 . 3]" 1
149 1 29 SER H 1 29 SER HA 3.000 . 3.000 2.931 2.886 2.962 . 0 0 "[ . 1 . 2 . 3]" 1
150 1 7 ALA HA 1 29 SER H 4.000 . 4.000 3.454 2.964 3.810 . 0 0 "[ . 1 . 2 . 3]" 1
151 1 6 THR MG 1 29 SER H 5.000 . 6.000 4.400 2.356 4.956 . 0 0 "[ . 1 . 2 . 3]" 1
152 1 28 THR MG 1 29 SER H 5.000 . 6.000 2.705 2.348 2.983 . 0 0 "[ . 1 . 2 . 3]" 1
153 1 6 THR HB 1 29 SER H 5.000 . 5.000 3.863 3.430 4.819 . 0 0 "[ . 1 . 2 . 3]" 1
154 1 30 LEU H 1 30 LEU MD1 5.000 . 6.000 3.776 1.833 4.098 . 0 0 "[ . 1 . 2 . 3]" 1
155 1 30 LEU H 1 30 LEU MD2 5.000 . 6.000 1.744 1.717 1.816 0.083 9 0 "[ . 1 . 2 . 3]" 1
156 1 30 LEU H 1 30 LEU HG 4.000 . 4.000 3.673 3.440 3.926 . 0 0 "[ . 1 . 2 . 3]" 1
157 1 30 LEU H 1 33 TRP QB 3.000 . 4.000 2.327 1.926 2.534 . 0 0 "[ . 1 . 2 . 3]" 1
158 1 29 SER HA 1 30 LEU H 3.000 . 3.000 2.282 2.247 2.329 . 0 0 "[ . 1 . 2 . 3]" 1
159 1 29 SER H 1 30 LEU H 5.000 . 5.000 4.637 4.597 4.672 . 0 0 "[ . 1 . 2 . 3]" 1
160 1 30 LEU H 1 31 ALA H 5.000 . 5.000 4.419 4.358 4.498 . 0 0 "[ . 1 . 2 . 3]" 1
161 1 30 LEU H 1 33 TRP H 5.000 . 5.000 3.012 2.832 3.232 . 0 0 "[ . 1 . 2 . 3]" 1
162 1 31 ALA H 1 32 GLY H 5.000 . 5.000 3.961 3.767 4.128 . 0 0 "[ . 1 . 2 . 3]" 1
163 1 30 LEU HA 1 31 ALA H 3.000 . 3.000 2.610 2.454 2.763 . 0 0 "[ . 1 . 2 . 3]" 1
164 1 30 LEU MD1 1 31 ALA H 5.000 . 6.000 3.942 3.693 4.413 . 0 0 "[ . 1 . 2 . 3]" 1
165 1 30 LEU MD2 1 31 ALA H 5.000 . 6.000 3.645 2.705 4.094 . 0 0 "[ . 1 . 2 . 3]" 1
166 1 30 LEU HG 1 31 ALA H 4.000 . 4.000 2.830 2.380 4.017 0.017 18 0 "[ . 1 . 2 . 3]" 1
167 1 4 VAL QG 1 31 ALA HA 5.000 . 7.400 2.800 2.081 3.596 . 0 0 "[ . 1 . 2 . 3]" 1
168 1 32 GLY H 1 34 GLU H 5.000 . 5.000 3.198 2.851 3.437 . 0 0 "[ . 1 . 2 . 3]" 1
169 1 32 GLY H 1 33 TRP H 4.000 . 4.000 1.991 1.836 2.336 . 0 0 "[ . 1 . 2 . 3]" 1
170 1 30 LEU HA 1 32 GLY H 5.000 . 5.000 4.797 4.555 5.006 0.006 22 0 "[ . 1 . 2 . 3]" 1
171 1 31 ALA HA 1 32 GLY H 3.000 . 3.000 2.476 2.386 2.589 . 0 0 "[ . 1 . 2 . 3]" 1
172 1 31 ALA MB 1 32 GLY H 5.000 . 6.000 3.715 3.681 3.734 . 0 0 "[ . 1 . 2 . 3]" 1
173 1 33 TRP H 1 34 GLU H 4.000 . 4.000 3.064 2.964 3.156 . 0 0 "[ . 1 . 2 . 3]" 1
174 1 30 LEU HA 1 33 TRP H 5.000 . 5.000 5.016 4.840 5.067 0.067 8 0 "[ . 1 . 2 . 3]" 1
175 1 32 GLY QA 1 33 TRP H 5.000 . 6.000 2.784 2.698 2.872 . 0 0 "[ . 1 . 2 . 3]" 1
176 1 33 TRP H 1 33 TRP QB 3.000 . 3.600 2.162 1.996 2.279 . 0 0 "[ . 1 . 2 . 3]" 1
177 1 34 GLU H 1 37 ASN H 5.000 . 5.000 5.033 4.851 5.107 0.107 23 0 "[ . 1 . 2 . 3]" 1
178 1 34 GLU H 1 37 ASN HD22 5.000 . 5.000 4.228 3.479 4.992 . 0 0 "[ . 1 . 2 . 3]" 1
179 1 34 GLU H 1 37 ASN HD21 5.000 . 5.000 4.426 3.864 4.925 . 0 0 "[ . 1 . 2 . 3]" 1
180 1 33 TRP HA 1 34 GLU H 4.000 . 4.000 2.953 2.877 3.067 . 0 0 "[ . 1 . 2 . 3]" 1
181 1 34 GLU H 1 35 PRO QD 5.000 . 6.000 1.742 1.733 1.753 0.067 27 0 "[ . 1 . 2 . 3]" 1
182 1 33 TRP QB 1 34 GLU H 5.000 . 6.000 3.782 3.696 3.827 . 0 0 "[ . 1 . 2 . 3]" 1
183 1 34 GLU QB 1 36 SER H 5.000 . 6.000 4.272 4.252 4.301 . 0 0 "[ . 1 . 2 . 3]" 1
184 1 37 ASN H 1 38 VAL H 3.000 . 3.000 2.672 2.459 2.865 . 0 0 "[ . 1 . 2 . 3]" 1
185 1 37 ASN H 1 37 ASN HD22 5.000 . 5.000 3.222 2.866 4.141 . 0 0 "[ . 1 . 2 . 3]" 1
186 1 37 ASN H 1 37 ASN HD21 5.000 . 5.000 2.569 1.931 3.486 . 0 0 "[ . 1 . 2 . 3]" 1
187 1 36 SER H 1 37 ASN H 4.000 . 4.000 2.825 2.662 2.952 . 0 0 "[ . 1 . 2 . 3]" 1
188 1 36 SER HA 1 37 ASN H 5.000 . 5.000 2.705 2.544 2.873 . 0 0 "[ . 1 . 2 . 3]" 1
189 1 36 SER QB 1 37 ASN H 5.000 . 6.000 4.072 3.934 4.093 . 0 0 "[ . 1 . 2 . 3]" 1
190 1 37 ASN H 1 37 ASN QB 3.000 . 3.600 2.524 2.191 2.660 . 0 0 "[ . 1 . 2 . 3]" 1
191 1 36 SER H 1 38 VAL H 5.000 . 5.000 4.745 4.458 4.977 . 0 0 "[ . 1 . 2 . 3]" 1
192 1 38 VAL H 1 38 VAL HB 4.000 . 4.000 3.728 3.598 3.814 . 0 0 "[ . 1 . 2 . 3]" 1
193 1 37 ASN QB 1 38 VAL H 5.000 . 6.000 3.646 3.029 4.005 . 0 0 "[ . 1 . 2 . 3]" 1
194 1 40 ALA H 1 41 LEU H 4.000 . 4.000 2.788 2.562 2.889 . 0 0 "[ . 1 . 2 . 3]" 1
195 1 38 VAL HA 1 40 ALA H 5.000 . 5.000 3.203 3.128 3.519 . 0 0 "[ . 1 . 2 . 3]" 1
196 1 38 VAL MG1 1 40 ALA H 5.000 . 6.000 4.522 4.200 4.768 . 0 0 "[ . 1 . 2 . 3]" 1
197 1 38 VAL MG2 1 40 ALA H 5.000 . 6.000 4.300 4.025 4.669 . 0 0 "[ . 1 . 2 . 3]" 1
198 1 38 VAL HB 1 40 ALA H 4.000 . 4.000 3.569 3.208 3.881 . 0 0 "[ . 1 . 2 . 3]" 1
199 1 41 LEU H 1 41 LEU MD1 5.000 . 6.000 2.145 1.714 3.378 0.086 19 0 "[ . 1 . 2 . 3]" 1
200 1 41 LEU H 1 41 LEU MD2 5.000 . 6.000 3.779 3.282 3.978 . 0 0 "[ . 1 . 2 . 3]" 1
201 1 41 LEU H 1 41 LEU HG 4.000 . 4.000 3.154 1.836 4.054 0.054 26 0 "[ . 1 . 2 . 3]" 1
202 1 40 ALA MB 1 41 LEU H 5.000 . 6.000 2.626 2.396 2.877 . 0 0 "[ . 1 . 2 . 3]" 1
203 1 38 VAL HB 1 41 LEU H 4.000 . 4.000 3.436 3.016 3.934 . 0 0 "[ . 1 . 2 . 3]" 1
204 1 42 TRP H 1 43 GLN H 5.000 . 5.000 4.134 3.771 4.585 . 0 0 "[ . 1 . 2 . 3]" 1
205 1 40 ALA H 1 42 TRP H 5.000 . 5.000 3.762 3.639 3.919 . 0 0 "[ . 1 . 2 . 3]" 1
206 1 41 LEU HA 1 42 TRP H 5.000 . 5.000 3.385 3.245 3.462 . 0 0 "[ . 1 . 2 . 3]" 1
207 1 38 VAL HB 1 42 TRP H 5.000 . 5.000 4.414 3.850 4.919 . 0 0 "[ . 1 . 2 . 3]" 1
208 1 41 LEU QB 1 42 TRP H 4.000 . 5.000 3.693 3.561 3.922 . 0 0 "[ . 1 . 2 . 3]" 1
209 1 40 ALA MB 1 42 TRP H 5.000 . 6.000 4.179 4.056 4.366 . 0 0 "[ . 1 . 2 . 3]" 1
210 1 41 LEU MD2 1 42 TRP H 5.000 . 6.000 3.866 3.329 4.756 . 0 0 "[ . 1 . 2 . 3]" 1
211 1 23 CYS HA 1 42 TRP HA 4.000 . 4.000 3.090 2.756 3.375 . 0 0 "[ . 1 . 2 . 3]" 1
212 1 24 LEU H 1 43 GLN H 5.000 . 5.000 4.212 3.599 4.683 . 0 0 "[ . 1 . 2 . 3]" 1
213 1 24 LEU QD 1 43 GLN HA 5.000 . 7.400 4.273 3.688 5.009 . 0 0 "[ . 1 . 2 . 3]" 1
214 1 20 THR HB 1 45 GLN QB 4.000 . 5.000 4.107 3.210 4.503 . 0 0 "[ . 1 . 2 . 3]" 1
215 1 14 VAL HA 1 14 VAL HB 3.000 . 3.000 2.386 2.367 2.411 . 0 0 "[ . 1 . 2 . 3]" 1
216 1 21 TYR HA 1 45 GLN QG 4.000 . 5.000 3.998 3.157 4.446 . 0 0 "[ . 1 . 2 . 3]" 1
217 1 2 TRP HA 1 3 GLN QG 4.000 . 5.000 3.763 3.299 4.513 . 0 0 "[ . 1 . 2 . 3]" 1
218 1 2 TRP HA 1 14 VAL MG1 5.000 . 6.000 3.239 2.868 3.477 . 0 0 "[ . 1 . 2 . 3]" 1
219 1 2 TRP HA 1 14 VAL MG2 5.000 . 6.000 3.701 3.484 3.962 . 0 0 "[ . 1 . 2 . 3]" 1
220 1 4 VAL HA 1 4 VAL HB 3.000 . 3.000 2.566 2.392 3.034 0.034 11 0 "[ . 1 . 2 . 3]" 1
221 1 3 GLN QB 1 4 VAL HA 5.000 . 6.000 4.625 4.401 4.856 . 0 0 "[ . 1 . 2 . 3]" 1
222 1 4 VAL HB 1 31 ALA HA 5.000 . 5.000 4.436 3.603 5.027 0.027 26 0 "[ . 1 . 2 . 3]" 1
223 1 4 VAL QG 1 5 ASN QB 5.000 . 8.400 2.462 1.962 3.084 . 0 0 "[ . 1 . 2 . 3]" 1
224 1 4 VAL QG 1 30 LEU HA 5.000 . 7.400 2.740 2.002 3.929 . 0 0 "[ . 1 . 2 . 3]" 1
225 1 15 THR MG 1 20 THR HA 5.000 . 6.000 2.169 1.865 2.555 . 0 0 "[ . 1 . 2 . 3]" 1
226 1 10 ALA MB 1 25 GLN HA 5.000 . 6.000 1.918 1.824 2.342 . 0 0 "[ . 1 . 2 . 3]" 1
227 1 2 TRP QB 1 14 VAL MG2 5.000 . 7.000 2.257 1.826 2.711 . 0 0 "[ . 1 . 2 . 3]" 1
228 1 14 VAL MG2 1 21 TYR QB 5.000 . 7.000 1.801 1.619 2.108 0.181 1 0 "[ . 1 . 2 . 3]" 1
229 1 14 VAL MG2 1 19 LYS QB 5.000 . 7.000 5.073 4.899 5.162 . 0 0 "[ . 1 . 2 . 3]" 1
230 1 15 THR HA 1 20 THR MG 5.000 . 6.000 4.140 3.164 4.584 . 0 0 "[ . 1 . 2 . 3]" 1
231 1 15 THR HB 1 20 THR HA 4.000 . 4.000 3.870 3.552 4.034 0.034 15 0 "[ . 1 . 2 . 3]" 1
232 1 20 THR MG 1 21 TYR HA 5.000 . 6.000 4.082 3.408 4.781 . 0 0 "[ . 1 . 2 . 3]" 1
233 1 24 LEU HA 1 24 LEU QD 4.000 . 5.700 2.627 1.847 3.055 . 0 0 "[ . 1 . 2 . 3]" 1
234 1 10 ALA MB 1 24 LEU HA 5.000 . 6.000 3.614 3.414 3.777 . 0 0 "[ . 1 . 2 . 3]" 1
235 1 25 GLN QB 1 41 LEU MD2 5.000 . 7.000 2.995 2.286 3.645 . 0 0 "[ . 1 . 2 . 3]" 1
236 1 30 LEU MD2 1 34 GLU QG 4.000 . 6.000 4.252 4.151 4.370 . 0 0 "[ . 1 . 2 . 3]" 1
237 1 32 GLY QA 1 34 GLU QG 4.000 . 6.000 3.059 2.903 3.350 . 0 0 "[ . 1 . 2 . 3]" 1
238 1 36 SER QB 1 38 VAL MG2 5.000 . 7.000 4.339 4.109 4.611 . 0 0 "[ . 1 . 2 . 3]" 1
239 1 36 SER QB 1 41 LEU MD1 5.000 . 7.000 5.035 4.845 5.123 . 0 0 "[ . 1 . 2 . 3]" 1
240 1 37 ASN QB 1 38 VAL MG2 5.000 . 7.000 3.973 3.363 4.711 . 0 0 "[ . 1 . 2 . 3]" 1
241 1 38 VAL HA 1 38 VAL HB 3.000 . 3.000 2.545 2.457 2.633 . 0 0 "[ . 1 . 2 . 3]" 1
242 1 41 LEU HA 1 41 LEU MD2 4.000 . 5.000 3.449 2.947 4.117 . 0 0 "[ . 1 . 2 . 3]" 1
243 1 24 LEU QD 1 41 LEU HA 5.000 . 7.400 3.140 2.379 3.919 . 0 0 "[ . 1 . 2 . 3]" 1
244 1 25 GLN QB 1 41 LEU HA 5.000 . 6.000 3.324 2.333 4.070 . 0 0 "[ . 1 . 2 . 3]" 1
245 1 25 GLN QG 1 41 LEU HA 5.000 . 6.000 3.723 2.005 5.167 . 0 0 "[ . 1 . 2 . 3]" 1
246 1 38 VAL HB 1 41 LEU HG 5.000 . 5.000 3.883 2.551 4.959 . 0 0 "[ . 1 . 2 . 3]" 1
247 1 38 VAL HB 1 41 LEU MD1 5.000 . 6.000 2.955 2.135 4.284 . 0 0 "[ . 1 . 2 . 3]" 1
248 1 38 VAL MG2 1 42 TRP QB 5.000 . 7.000 2.408 1.841 2.961 . 0 0 "[ . 1 . 2 . 3]" 1
249 1 4 VAL QG 1 30 LEU MD2 5.000 . 8.400 4.413 3.878 5.085 . 0 0 "[ . 1 . 2 . 3]" 1
250 1 28 THR MG 1 30 LEU MD2 5.000 . 7.000 4.357 3.872 4.799 . 0 0 "[ . 1 . 2 . 3]" 1
251 1 24 LEU QD 1 41 LEU MD1 5.000 . 8.400 4.894 4.586 5.076 . 0 0 "[ . 1 . 2 . 3]" 1
252 1 38 VAL MG2 1 41 LEU MD1 5.000 . 7.000 1.819 1.641 2.538 0.159 14 0 "[ . 1 . 2 . 3]" 1
253 1 40 ALA MB 1 41 LEU MD1 5.000 . 7.000 3.795 2.770 4.748 . 0 0 "[ . 1 . 2 . 3]" 1
254 1 9 THR MG 1 12 GLN QG 5.000 . 7.000 3.909 2.983 4.803 . 0 0 "[ . 1 . 2 . 3]" 1
255 1 15 THR MG 1 20 THR HB 5.000 . 6.000 4.444 3.561 4.861 . 0 0 "[ . 1 . 2 . 3]" 1
256 1 24 LEU QB 1 41 LEU MD2 5.000 . 7.000 4.143 3.004 5.213 . 0 0 "[ . 1 . 2 . 3]" 1
257 1 2 TRP HD1 1 42 TRP HH2 5.000 . 5.000 2.841 2.355 3.687 . 0 0 "[ . 1 . 2 . 3]" 1
258 1 2 TRP HE3 1 16 TYR QD 3.000 . 5.400 3.267 2.786 3.975 . 0 0 "[ . 1 . 2 . 3]" 1
259 1 2 TRP HE3 1 16 TYR QE 3.000 . 5.400 3.484 2.793 4.429 . 0 0 "[ . 1 . 2 . 3]" 1
260 1 2 TRP HD1 1 8 TYR QE 3.000 . 5.400 2.867 2.177 3.443 . 0 0 "[ . 1 . 2 . 3]" 1
261 1 2 TRP HA 1 2 TRP HD1 4.000 . 4.000 2.960 2.655 3.241 . 0 0 "[ . 1 . 2 . 3]" 1
262 1 8 TYR HA 1 8 TYR QD 4.000 . 6.000 2.002 1.850 2.355 . 0 0 "[ . 1 . 2 . 3]" 1
263 1 16 TYR HA 1 16 TYR QD 4.000 . 6.000 2.933 2.437 3.065 . 0 0 "[ . 1 . 2 . 3]" 1
264 1 15 THR HA 1 21 TYR QD 5.000 . 7.400 3.305 2.963 3.596 . 0 0 "[ . 1 . 2 . 3]" 1
265 1 33 TRP HA 1 33 TRP HD1 3.000 . 3.000 2.040 1.856 2.253 . 0 0 "[ . 1 . 2 . 3]" 1
266 1 29 SER HA 1 33 TRP HE3 4.000 . 4.000 2.178 1.873 2.907 . 0 0 "[ . 1 . 2 . 3]" 1
267 1 42 TRP HA 1 42 TRP HE3 4.000 . 4.000 1.889 1.806 2.186 . 0 0 "[ . 1 . 2 . 3]" 1
268 1 22 LYS HA 1 42 TRP HE3 5.000 . 5.000 4.606 4.240 4.995 . 0 0 "[ . 1 . 2 . 3]" 1
269 1 22 LYS HA 1 42 TRP HZ3 5.000 . 5.000 3.543 2.840 4.296 . 0 0 "[ . 1 . 2 . 3]" 1
270 1 6 THR HB 1 8 TYR QE 3.000 . 5.400 3.048 2.236 4.586 . 0 0 "[ . 1 . 2 . 3]" 1
271 1 2 TRP QB 1 16 TYR QD 3.000 . 6.400 3.282 2.875 3.419 . 0 0 "[ . 1 . 2 . 3]" 1
272 1 16 TYR QD 1 36 SER QB 3.000 . 6.400 4.931 4.191 5.307 . 0 0 "[ . 1 . 2 . 3]" 1
273 1 8 TYR QB 1 42 TRP HH2 5.000 . 6.000 3.933 3.299 4.655 . 0 0 "[ . 1 . 2 . 3]" 1
274 1 23 CYS QB 1 42 TRP HH2 5.000 . 6.000 3.572 2.834 4.224 . 0 0 "[ . 1 . 2 . 3]" 1
275 1 16 TYR QD 1 21 TYR QE 3.000 . 7.800 3.070 1.943 3.734 . 0 0 "[ . 1 . 2 . 3]" 1
276 1 2 TRP HD1 1 42 TRP HZ2 4.000 . 4.000 3.568 3.013 3.994 . 0 0 "[ . 1 . 2 . 3]" 1
277 1 8 TYR QD 1 42 TRP HZ2 5.000 . 7.400 3.286 2.617 4.351 . 0 0 "[ . 1 . 2 . 3]" 1
278 1 2 TRP HH2 1 31 ALA HA 4.000 . 4.000 3.577 3.169 3.994 . 0 0 "[ . 1 . 2 . 3]" 1
279 1 20 THR HB 1 21 TYR QD 4.000 . 6.400 5.039 4.473 5.448 . 0 0 "[ . 1 . 2 . 3]" 1
280 1 19 LYS QB 1 21 TYR QE 3.000 . 6.400 1.818 1.704 2.046 0.096 13 0 "[ . 1 . 2 . 3]" 1
281 1 13 LEU HA 1 42 TRP HZ3 5.000 . 5.000 4.617 3.854 5.002 0.002 22 0 "[ . 1 . 2 . 3]" 1
282 1 23 CYS QB 1 42 TRP HZ3 4.000 . 5.000 3.025 2.561 3.499 . 0 0 "[ . 1 . 2 . 3]" 1
283 1 23 CYS HA 1 42 TRP HZ3 5.000 . 5.000 3.081 2.503 3.681 . 0 0 "[ . 1 . 2 . 3]" 1
284 1 23 CYS HA 1 42 TRP HE3 4.000 . 4.000 2.967 2.610 3.375 . 0 0 "[ . 1 . 2 . 3]" 1
285 1 21 TYR QB 1 42 TRP HE3 4.000 . 5.000 2.860 2.222 3.379 . 0 0 "[ . 1 . 2 . 3]" 1
286 1 19 LYS QD 1 21 TYR QE 3.000 . 6.400 2.934 1.881 4.052 . 0 0 "[ . 1 . 2 . 3]" 1
287 1 2 TRP HE1 1 42 TRP HZ2 5.000 . 5.000 2.648 1.881 3.620 . 0 0 "[ . 1 . 2 . 3]" 1
288 1 2 TRP HE1 1 8 TYR QE 3.000 . 5.400 2.825 1.869 3.595 . 0 0 "[ . 1 . 2 . 3]" 1
289 1 30 LEU MD1 1 33 TRP HE1 5.000 . 6.000 4.337 3.552 4.747 . 0 0 "[ . 1 . 2 . 3]" 1
290 1 33 TRP HD1 1 42 TRP HE1 5.000 . 5.000 4.998 4.825 5.051 0.051 6 0 "[ . 1 . 2 . 3]" 1
291 1 41 LEU MD1 1 42 TRP HE1 5.000 . 6.000 3.272 2.687 3.655 . 0 0 "[ . 1 . 2 . 3]" 1
292 1 2 TRP HH2 1 4 VAL QG 4.000 . 6.400 2.475 1.826 3.493 . 0 0 "[ . 1 . 2 . 3]" 1
293 1 2 TRP HD1 1 14 VAL MG1 5.000 . 6.000 2.476 2.013 3.354 . 0 0 "[ . 1 . 2 . 3]" 1
294 1 6 THR MG 1 8 TYR QE 3.000 . 6.400 2.809 1.832 3.615 . 0 0 "[ . 1 . 2 . 3]" 1
295 1 38 VAL MG2 1 42 TRP HD1 4.000 . 5.000 1.749 1.686 1.816 0.114 1 0 "[ . 1 . 2 . 3]" 1
296 1 14 VAL MG1 1 42 TRP HH2 4.000 . 5.000 2.072 1.768 2.485 0.032 27 0 "[ . 1 . 2 . 3]" 1
297 1 14 VAL MG1 1 42 TRP HZ2 5.000 . 6.000 4.023 3.511 4.503 . 0 0 "[ . 1 . 2 . 3]" 1
298 1 14 VAL MG1 1 42 TRP HZ3 5.000 . 6.000 2.581 2.376 2.832 . 0 0 "[ . 1 . 2 . 3]" 1
299 1 14 VAL MG1 1 42 TRP HE3 5.000 . 6.000 4.738 4.594 4.867 . 0 0 "[ . 1 . 2 . 3]" 1
300 1 38 VAL MG1 1 42 TRP HD1 4.000 . 5.000 4.105 3.966 4.166 . 0 0 "[ . 1 . 2 . 3]" 1
301 1 2 TRP HD1 1 14 VAL MG2 4.000 . 5.000 2.273 1.837 2.829 . 0 0 "[ . 1 . 2 . 3]" 1
302 1 14 VAL MG2 1 21 TYR QD 5.000 . 8.400 3.305 2.685 3.837 . 0 0 "[ . 1 . 2 . 3]" 1
303 1 30 LEU MD1 1 33 TRP HZ2 5.000 . 6.000 4.641 3.896 4.929 . 0 0 "[ . 1 . 2 . 3]" 1
304 1 33 TRP HZ3 1 41 LEU MD1 5.000 . 6.000 4.543 3.820 4.850 . 0 0 "[ . 1 . 2 . 3]" 1
305 1 33 TRP HE3 1 41 LEU MD1 5.000 . 6.000 4.281 3.896 4.665 . 0 0 "[ . 1 . 2 . 3]" 1
306 1 14 VAL MG2 1 42 TRP HH2 5.000 . 6.000 2.318 1.996 3.033 . 0 0 "[ . 1 . 2 . 3]" 1
307 1 14 VAL MG2 1 42 TRP HZ3 5.000 . 6.000 2.401 2.030 2.936 . 0 0 "[ . 1 . 2 . 3]" 1
308 1 14 VAL MG2 1 42 TRP HE3 5.000 . 6.000 3.866 3.632 4.195 . 0 0 "[ . 1 . 2 . 3]" 1
309 1 41 LEU MD1 1 42 TRP HD1 5.000 . 6.000 2.375 1.990 2.927 . 0 0 "[ . 1 . 2 . 3]" 1
310 1 14 VAL MG2 1 16 TYR QB 5.000 . 7.000 4.703 4.369 5.025 . 0 0 "[ . 1 . 2 . 3]" 1
311 1 16 TYR QB 1 34 GLU QB 4.000 . 6.000 4.397 3.857 4.682 . 0 0 "[ . 1 . 2 . 3]" 1
312 1 33 TRP HA 1 38 VAL MG2 4.000 . 5.000 3.692 3.195 4.043 . 0 0 "[ . 1 . 2 . 3]" 1
313 1 33 TRP HA 1 38 VAL MG1 5.000 . 6.000 4.557 3.898 4.845 . 0 0 "[ . 1 . 2 . 3]" 1
314 1 43 GLN QG 1 45 GLN QB 4.000 . 6.000 4.270 3.697 4.837 . 0 0 "[ . 1 . 2 . 3]" 1
315 1 22 LYS H 1 43 GLN H 4.000 . 4.000 3.132 2.439 3.906 . 0 0 "[ . 1 . 2 . 3]" 1
316 1 21 TYR HA 1 22 LYS H 3.000 . 3.000 2.395 2.285 2.596 . 0 0 "[ . 1 . 2 . 3]" 1
317 1 21 TYR QB 1 22 LYS H 4.000 . 5.000 2.655 2.183 3.000 . 0 0 "[ . 1 . 2 . 3]" 1
318 1 21 TYR QD 1 22 LYS H 5.000 . 7.400 3.432 3.133 3.822 . 0 0 "[ . 1 . 2 . 3]" 1
319 1 28 THR H 1 33 TRP HZ3 5.000 . 5.000 2.647 2.019 3.721 . 0 0 "[ . 1 . 2 . 3]" 1
320 1 27 HIS H 1 28 THR H 5.000 . 5.000 4.386 4.275 4.488 . 0 0 "[ . 1 . 2 . 3]" 1
321 1 27 HIS HA 1 28 THR H 3.000 . 3.000 2.670 2.427 2.879 . 0 0 "[ . 1 . 2 . 3]" 1
322 1 27 HIS QB 1 28 THR H 3.000 . 4.000 2.135 1.846 2.625 . 0 0 "[ . 1 . 2 . 3]" 1
323 1 7 ALA HA 1 28 THR H 5.000 . 5.000 4.787 4.527 5.006 0.006 21 0 "[ . 1 . 2 . 3]" 1
324 1 43 GLN H 1 43 GLN QB 3.000 . 3.600 2.263 2.143 2.529 . 0 0 "[ . 1 . 2 . 3]" 1
325 1 42 TRP HA 1 43 GLN H 3.000 . 3.000 2.285 2.194 2.355 . 0 0 "[ . 1 . 2 . 3]" 1
326 1 42 TRP QB 1 43 GLN H 5.000 . 6.000 3.748 3.097 3.877 . 0 0 "[ . 1 . 2 . 3]" 1
327 1 22 LYS QB 1 43 GLN H 5.000 . 6.000 3.931 3.076 4.862 . 0 0 "[ . 1 . 2 . 3]" 1
328 1 23 CYS HA 1 43 GLN H 5.000 . 5.000 3.660 3.214 4.101 . 0 0 "[ . 1 . 2 . 3]" 1
329 1 24 LEU QD 1 43 GLN H 5.000 . 7.400 3.628 2.266 4.591 . 0 0 "[ . 1 . 2 . 3]" 1
330 1 21 TYR QD 1 43 GLN H 5.000 . 7.400 4.368 3.570 4.921 . 0 0 "[ . 1 . 2 . 3]" 1
331 1 43 GLN HA 1 44 LEU H 5.000 . 5.000 2.314 2.222 2.509 . 0 0 "[ . 1 . 2 . 3]" 1
332 1 21 TYR QD 1 45 GLN H 5.000 . 7.400 4.736 4.282 5.014 . 0 0 "[ . 1 . 2 . 3]" 1
333 1 21 TYR QE 1 45 GLN H 3.000 . 5.400 5.141 4.815 5.239 . 0 0 "[ . 1 . 2 . 3]" 1
334 1 44 LEU MD2 1 45 GLN H 5.000 . 6.000 4.104 3.726 4.521 . 0 0 "[ . 1 . 2 . 3]" 1
335 1 20 THR H 1 45 GLN H 5.000 . 5.000 4.049 3.421 4.516 . 0 0 "[ . 1 . 2 . 3]" 1
336 1 44 LEU HA 1 45 GLN H 3.000 . 3.000 2.533 2.321 2.782 . 0 0 "[ . 1 . 2 . 3]" 1
337 1 20 THR MG 1 45 GLN H 5.000 . 6.000 3.998 3.112 4.861 . 0 0 "[ . 1 . 2 . 3]" 1
338 1 2 TRP H 1 2 TRP HE3 5.000 . 5.000 4.545 4.088 4.870 . 0 0 "[ . 1 . 2 . 3]" 1
339 1 2 TRP H 1 16 TYR QD 3.000 . 5.400 5.003 4.574 5.187 . 0 0 "[ . 1 . 2 . 3]" 1
340 1 3 GLN H 1 8 TYR QE 3.000 . 5.400 2.966 2.279 3.579 . 0 0 "[ . 1 . 2 . 3]" 1
341 1 2 TRP HD1 1 3 GLN H 5.000 . 5.000 3.557 2.840 4.194 . 0 0 "[ . 1 . 2 . 3]" 1
342 1 2 TRP HE3 1 4 VAL H 5.000 . 5.000 4.431 3.490 4.987 . 0 0 "[ . 1 . 2 . 3]" 1
343 1 8 TYR H 1 8 TYR QD 5.000 . 7.400 3.490 3.044 3.776 . 0 0 "[ . 1 . 2 . 3]" 1
344 1 9 THR H 1 12 GLN H 5.000 . 5.000 4.845 4.333 5.011 0.011 26 0 "[ . 1 . 2 . 3]" 1
345 1 12 GLN H 1 23 CYS QB 3.000 . 4.000 2.079 1.842 2.445 . 0 0 "[ . 1 . 2 . 3]" 1
346 1 1 ALA HA 1 15 THR H 5.000 . 5.000 3.116 2.211 4.541 . 0 0 "[ . 1 . 2 . 3]" 1
347 1 1 ALA MB 1 15 THR H 5.000 . 6.000 3.679 2.008 4.688 . 0 0 "[ . 1 . 2 . 3]" 1
348 1 2 TRP HA 1 15 THR H 5.000 . 5.000 3.293 2.988 3.576 . 0 0 "[ . 1 . 2 . 3]" 1
349 1 2 TRP QB 1 15 THR H 5.000 . 6.000 2.446 2.098 2.754 . 0 0 "[ . 1 . 2 . 3]" 1
350 1 16 TYR H 1 21 TYR QE 3.000 . 5.400 3.855 3.298 4.267 . 0 0 "[ . 1 . 2 . 3]" 1
351 1 16 TYR QB 1 19 LYS H 5.000 . 6.000 3.401 2.878 3.788 . 0 0 "[ . 1 . 2 . 3]" 1
352 1 15 THR HA 1 20 THR H 5.000 . 5.000 4.672 4.212 4.889 . 0 0 "[ . 1 . 2 . 3]" 1
353 1 20 THR H 1 21 TYR QD 5.000 . 7.400 3.711 3.113 4.224 . 0 0 "[ . 1 . 2 . 3]" 1
354 1 20 THR H 1 21 TYR QE 3.000 . 5.400 3.958 3.523 4.362 . 0 0 "[ . 1 . 2 . 3]" 1
355 1 23 CYS H 1 42 TRP HH2 5.000 . 5.000 4.446 3.910 4.861 . 0 0 "[ . 1 . 2 . 3]" 1
356 1 24 LEU H 1 41 LEU MD2 5.000 . 6.000 3.439 2.037 5.000 . 0 0 "[ . 1 . 2 . 3]" 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 24
_Distance_constraint_stats_list.Viol_count 19
_Distance_constraint_stats_list.Viol_total 27.236
_Distance_constraint_stats_list.Viol_max 0.094
_Distance_constraint_stats_list.Viol_rms 0.0093
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0013
_Distance_constraint_stats_list.Viol_average_violations_only 0.0478
_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 8 TYR 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 9 THR 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 10 ALA 0.901 0.094 19 0 "[ . 1 . 2 . 3]"
1 14 VAL 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 16 TYR 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 18 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 19 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 20 THR 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 21 TYR 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 22 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 25 GLN 0.006 0.006 6 0 "[ . 1 . 2 . 3]"
1 26 PRO 0.901 0.094 19 0 "[ . 1 . 2 . 3]"
1 27 HIS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 33 TRP 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 34 GLU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 36 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 38 VAL 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 39 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 41 LEU 0.006 0.006 6 0 "[ . 1 . 2 . 3]"
1 44 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
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 8 TYR QE 1 14 VAL MG1 3.000 . 6.400 2.950 2.497 3.419 . 0 0 "[ . 1 . 2 . 3]" 2
2 1 20 THR HB 1 44 LEU MD1 4.000 . 5.000 3.893 3.450 4.072 . 0 0 "[ . 1 . 2 . 3]" 2
3 1 21 TYR QE 1 44 LEU MD1 3.000 . 6.400 3.316 2.413 3.999 . 0 0 "[ . 1 . 2 . 3]" 2
4 1 19 LYS QD 1 44 LEU MD1 4.000 . 6.000 3.692 2.802 4.316 . 0 0 "[ . 1 . 2 . 3]" 2
5 1 33 TRP HD1 1 38 VAL MG1 5.000 . 6.000 3.961 3.402 4.474 . 0 0 "[ . 1 . 2 . 3]" 2
6 1 21 TYR QE 1 36 SER HA 3.000 . 5.400 4.153 3.510 4.661 . 0 0 "[ . 1 . 2 . 3]" 2
7 1 16 TYR QE 1 34 GLU QB 3.000 . 6.400 2.961 2.155 3.568 . 0 0 "[ . 1 . 2 . 3]" 2
8 1 16 TYR QE 1 34 GLU QG 3.000 . 6.400 3.557 3.223 3.791 . 0 0 "[ . 1 . 2 . 3]" 2
9 1 16 TYR QE 1 36 SER QB 3.000 . 6.400 4.418 3.125 4.961 . 0 0 "[ . 1 . 2 . 3]" 2
10 1 18 GLY QA 1 19 LYS H 4.000 . 5.000 2.835 2.701 2.949 . 0 0 "[ . 1 . 2 . 3]" 2
11 1 38 VAL H 1 39 PRO QD 5.000 . 6.000 3.070 2.892 3.368 . 0 0 "[ . 1 . 2 . 3]" 2
12 1 10 ALA MB 1 26 PRO QD 5.000 . 7.000 1.783 1.706 1.877 0.094 19 0 "[ . 1 . 2 . 3]" 2
13 1 10 ALA HA 1 26 PRO QD 3.000 . 4.000 3.327 3.222 3.411 . 0 0 "[ . 1 . 2 . 3]" 2
14 1 25 GLN QB 1 26 PRO QD 4.000 . 6.000 2.668 2.345 3.294 . 0 0 "[ . 1 . 2 . 3]" 2
15 1 27 HIS HD2 1 41 LEU MD1 5.000 . 6.000 3.969 3.235 4.862 . 0 0 "[ . 1 . 2 . 3]" 2
16 1 27 HIS QB 1 41 LEU MD2 5.000 . 7.000 2.813 2.201 3.366 . 0 0 "[ . 1 . 2 . 3]" 2
17 1 26 PRO QB 1 27 HIS HE1 5.000 . 6.000 5.082 4.857 5.236 . 0 0 "[ . 1 . 2 . 3]" 2
18 1 21 TYR HA 1 44 LEU HA 4.000 . 4.000 1.858 1.803 2.088 . 0 0 "[ . 1 . 2 . 3]" 2
19 1 22 LYS QB 1 44 LEU HA 4.000 . 5.000 3.976 3.112 4.196 . 0 0 "[ . 1 . 2 . 3]" 2
20 1 22 LYS QD 1 44 LEU HA 4.000 . 5.000 4.191 3.103 4.539 . 0 0 "[ . 1 . 2 . 3]" 2
21 1 21 TYR QD 1 44 LEU HA 4.000 . 6.400 3.342 2.456 4.039 . 0 0 "[ . 1 . 2 . 3]" 2
22 1 9 THR HA 1 26 PRO HA 4.000 . 4.000 2.004 1.863 2.244 . 0 0 "[ . 1 . 2 . 3]" 2
23 1 25 GLN H 1 41 LEU HA 4.000 . 4.000 3.735 3.235 4.006 0.006 6 0 "[ . 1 . 2 . 3]" 2
24 1 26 PRO QB 1 27 HIS H 4.000 . 5.000 3.722 3.567 3.825 . 0 0 "[ . 1 . 2 . 3]" 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 46
_Distance_constraint_stats_list.Viol_count 346
_Distance_constraint_stats_list.Viol_total 206.297
_Distance_constraint_stats_list.Viol_max 0.082
_Distance_constraint_stats_list.Viol_rms 0.0114
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0050
_Distance_constraint_stats_list.Viol_average_violations_only 0.0199
_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 2 TRP 0.918 0.075 27 0 "[ . 1 . 2 . 3]"
1 3 GLN 0.083 0.031 16 0 "[ . 1 . 2 . 3]"
1 5 ASN 0.420 0.037 20 0 "[ . 1 . 2 . 3]"
1 6 THR 0.862 0.057 30 0 "[ . 1 . 2 . 3]"
1 8 TYR 0.271 0.031 16 0 "[ . 1 . 2 . 3]"
1 12 GLN 0.426 0.031 4 0 "[ . 1 . 2 . 3]"
1 13 LEU 0.010 0.010 28 0 "[ . 1 . 2 . 3]"
1 14 VAL 0.936 0.068 13 0 "[ . 1 . 2 . 3]"
1 15 THR 0.918 0.075 27 0 "[ . 1 . 2 . 3]"
1 16 TYR 1.050 0.072 5 0 "[ . 1 . 2 . 3]"
1 19 LYS 1.050 0.072 5 0 "[ . 1 . 2 . 3]"
1 20 THR 0.309 0.044 3 0 "[ . 1 . 2 . 3]"
1 21 TYR 0.936 0.068 13 0 "[ . 1 . 2 . 3]"
1 22 LYS 0.380 0.069 19 0 "[ . 1 . 2 . 3]"
1 23 CYS 0.415 0.031 4 0 "[ . 1 . 2 . 3]"
1 24 LEU 0.204 0.044 29 0 "[ . 1 . 2 . 3]"
1 27 HIS 0.188 0.030 19 0 "[ . 1 . 2 . 3]"
1 29 SER 1.282 0.057 30 0 "[ . 1 . 2 . 3]"
1 30 LEU 0.163 0.031 30 0 "[ . 1 . 2 . 3]"
1 32 GLY 0.613 0.082 14 0 "[ . 1 . 2 . 3]"
1 33 TRP 0.163 0.031 30 0 "[ . 1 . 2 . 3]"
1 34 GLU 0.613 0.082 14 0 "[ . 1 . 2 . 3]"
1 38 VAL 0.326 0.037 2 0 "[ . 1 . 2 . 3]"
1 41 LEU 0.354 0.044 29 0 "[ . 1 . 2 . 3]"
1 42 TRP 0.176 0.037 2 0 "[ . 1 . 2 . 3]"
1 43 GLN 0.380 0.069 19 0 "[ . 1 . 2 . 3]"
1 45 GLN 0.309 0.044 3 0 "[ . 1 . 2 . 3]"
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 6 THR H 1 29 SER O 2.300 . 2.300 2.320 2.166 2.357 0.057 30 0 "[ . 1 . 2 . 3]" 3
2 1 6 THR N 1 29 SER O 3.300 2.800 3.300 3.181 2.975 3.267 . 0 0 "[ . 1 . 2 . 3]" 3
3 1 6 THR O 1 29 SER H 2.300 . 2.300 1.994 1.837 2.217 . 0 0 "[ . 1 . 2 . 3]" 3
4 1 6 THR O 1 29 SER N 3.300 2.800 3.300 2.845 2.769 3.065 0.031 30 0 "[ . 1 . 2 . 3]" 3
5 1 8 TYR H 1 27 HIS O 2.300 . 2.300 2.003 1.821 2.276 . 0 0 "[ . 1 . 2 . 3]" 3
6 1 8 TYR N 1 27 HIS O 3.300 2.800 3.300 2.883 2.770 3.101 0.030 19 0 "[ . 1 . 2 . 3]" 3
7 1 8 TYR O 1 27 HIS H 2.300 . 2.300 2.260 2.006 2.323 0.023 22 0 "[ . 1 . 2 . 3]" 3
8 1 8 TYR O 1 27 HIS N 3.300 2.800 3.300 2.995 2.837 3.197 . 0 0 "[ . 1 . 2 . 3]" 3
9 1 12 GLN H 1 23 CYS O 2.300 . 2.300 2.300 2.239 2.331 0.031 4 0 "[ . 1 . 2 . 3]" 3
10 1 12 GLN N 1 23 CYS O 3.300 2.800 3.300 2.990 2.904 3.119 . 0 0 "[ . 1 . 2 . 3]" 3
11 1 12 GLN O 1 23 CYS H 2.300 . 2.300 2.252 2.124 2.314 0.014 29 0 "[ . 1 . 2 . 3]" 3
12 1 12 GLN O 1 23 CYS N 3.300 2.800 3.300 2.898 2.782 3.103 0.018 30 0 "[ . 1 . 2 . 3]" 3
13 1 14 VAL H 1 21 TYR O 2.300 . 2.300 2.116 1.874 2.318 0.018 18 0 "[ . 1 . 2 . 3]" 3
14 1 14 VAL N 1 21 TYR O 3.300 2.800 3.300 2.929 2.766 3.240 0.034 20 0 "[ . 1 . 2 . 3]" 3
15 1 14 VAL O 1 21 TYR H 2.300 . 2.300 1.872 1.797 2.026 0.003 10 0 "[ . 1 . 2 . 3]" 3
16 1 14 VAL O 1 21 TYR N 3.300 2.800 3.300 2.785 2.732 2.885 0.068 13 0 "[ . 1 . 2 . 3]" 3
17 1 16 TYR H 1 19 LYS O 2.300 . 2.300 2.314 2.229 2.361 0.061 6 0 "[ . 1 . 2 . 3]" 3
18 1 16 TYR N 1 19 LYS O 3.300 2.800 3.300 2.924 2.816 3.031 . 0 0 "[ . 1 . 2 . 3]" 3
19 1 16 TYR O 1 19 LYS H 2.300 . 2.300 2.139 1.809 2.372 0.072 5 0 "[ . 1 . 2 . 3]" 3
20 1 16 TYR O 1 19 LYS N 3.300 2.800 3.300 3.008 2.786 3.304 0.014 15 0 "[ . 1 . 2 . 3]" 3
21 1 30 LEU O 1 33 TRP H 2.300 . 2.300 2.280 2.203 2.331 0.031 30 0 "[ . 1 . 2 . 3]" 3
22 1 30 LEU O 1 33 TRP N 3.300 2.800 3.300 3.170 3.087 3.253 . 0 0 "[ . 1 . 2 . 3]" 3
23 1 38 VAL O 1 42 TRP H 2.300 . 2.300 2.151 1.923 2.337 0.037 2 0 "[ . 1 . 2 . 3]" 3
24 1 38 VAL O 1 42 TRP N 3.300 2.800 3.300 2.971 2.781 3.220 0.019 22 0 "[ . 1 . 2 . 3]" 3
25 1 38 VAL O 1 41 LEU H 2.300 . 2.300 2.257 2.124 2.326 0.026 20 0 "[ . 1 . 2 . 3]" 3
26 1 38 VAL O 1 41 LEU N 3.300 2.800 3.300 3.171 3.061 3.263 . 0 0 "[ . 1 . 2 . 3]" 3
27 1 24 LEU H 1 41 LEU O 2.300 . 2.300 2.024 1.919 2.222 . 0 0 "[ . 1 . 2 . 3]" 3
28 1 24 LEU N 1 41 LEU O 3.300 2.800 3.300 2.853 2.756 3.110 0.044 29 0 "[ . 1 . 2 . 3]" 3
29 1 22 LYS H 1 43 GLN O 2.300 . 2.300 2.173 1.808 2.315 0.015 14 0 "[ . 1 . 2 . 3]" 3
30 1 22 LYS N 1 43 GLN O 3.300 2.800 3.300 2.857 2.731 3.049 0.069 19 0 "[ . 1 . 2 . 3]" 3
31 1 22 LYS O 1 43 GLN H 2.300 . 2.300 2.183 1.958 2.347 0.047 24 0 "[ . 1 . 2 . 3]" 3
32 1 22 LYS O 1 43 GLN N 3.300 2.800 3.300 3.055 2.781 3.276 0.019 8 0 "[ . 1 . 2 . 3]" 3
33 1 20 THR O 1 45 GLN H 2.300 . 2.300 2.264 1.942 2.344 0.044 3 0 "[ . 1 . 2 . 3]" 3
34 1 20 THR O 1 45 GLN N 3.300 2.800 3.300 3.151 2.906 3.254 . 0 0 "[ . 1 . 2 . 3]" 3
35 1 2 TRP H 1 15 THR O 2.300 . 2.300 2.081 1.876 2.326 0.026 20 0 "[ . 1 . 2 . 3]" 3
36 1 2 TRP N 1 15 THR O 3.300 2.800 3.300 3.034 2.779 3.306 0.021 22 0 "[ . 1 . 2 . 3]" 3
37 1 12 GLN OE1 1 13 LEU H 2.300 . 2.300 2.121 1.901 2.264 . 0 0 "[ . 1 . 2 . 3]" 3
38 1 12 GLN OE1 1 13 LEU N 3.300 2.800 3.300 2.943 2.790 3.227 0.010 28 0 "[ . 1 . 2 . 3]" 3
39 1 3 GLN H 1 8 TYR OH 2.300 . 2.300 2.135 1.868 2.317 0.017 16 0 "[ . 1 . 2 . 3]" 3
40 1 3 GLN N 1 8 TYR OH 3.300 2.800 3.300 2.942 2.769 3.222 0.031 16 0 "[ . 1 . 2 . 3]" 3
41 1 5 ASN H 1 29 SER O 2.300 . 2.300 2.244 2.136 2.321 0.021 20 0 "[ . 1 . 2 . 3]" 3
42 1 5 ASN N 1 29 SER O 3.300 2.800 3.300 2.806 2.763 2.932 0.037 20 0 "[ . 1 . 2 . 3]" 3
43 1 2 TRP N 1 15 THR H 2.300 . 2.300 2.327 2.294 2.375 0.075 27 0 "[ . 1 . 2 . 3]" 3
44 1 2 TRP N 1 15 THR N 3.300 2.800 3.300 3.271 3.199 3.324 0.024 24 0 "[ . 1 . 2 . 3]" 3
45 1 32 GLY O 1 34 GLU H 2.300 . 2.300 2.319 2.278 2.382 0.082 14 0 "[ . 1 . 2 . 3]" 3
46 1 32 GLY O 1 34 GLU N 3.300 2.800 3.300 3.052 3.026 3.075 . 0 0 "[ . 1 . 2 . 3]" 3
stop_
save_
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