NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
397469 |
1sxe   |
5399 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1sxe
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 97
_Distance_constraint_stats_list.Viol_count 14
_Distance_constraint_stats_list.Viol_total 319.692
_Distance_constraint_stats_list.Viol_max 1.922
_Distance_constraint_stats_list.Viol_rms 0.1659
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0168
_Distance_constraint_stats_list.Viol_average_violations_only 1.6311
_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 21 VAL 0.000 0.000 . 0 "[ . 1 ]"
1 22 ILE 0.000 0.000 . 0 "[ . 1 ]"
1 23 VAL 0.000 0.000 . 0 "[ . 1 ]"
1 25 ALA 0.000 0.000 . 0 "[ . 1 ]"
1 26 ASP 0.000 0.000 . 0 "[ . 1 ]"
1 27 PRO 0.000 0.000 . 0 "[ . 1 ]"
1 28 THR 0.000 0.000 . 0 "[ . 1 ]"
1 29 LEU 0.000 0.000 . 0 "[ . 1 ]"
1 32 THR 0.000 0.000 . 0 "[ . 1 ]"
1 35 VAL 0.000 0.000 . 0 "[ . 1 ]"
1 39 LEU 0.000 0.000 . 0 "[ . 1 ]"
1 40 GLU 0.000 0.000 . 0 "[ . 1 ]"
1 41 TRP 0.000 0.000 . 0 "[ . 1 ]"
1 42 ALA 0.000 0.000 . 0 "[ . 1 ]"
1 43 VAL 0.000 0.000 . 0 "[ . 1 ]"
1 44 LYS 0.000 0.000 . 0 "[ . 1 ]"
1 45 GLU 0.000 0.000 . 0 "[ . 1 ]"
1 46 TYR 0.000 0.000 . 0 "[ . 1 ]"
1 48 LEU 0.000 0.000 . 0 "[ . 1 ]"
1 51 VAL 0.000 0.000 . 0 "[ . 1 ]"
1 52 ASN 0.000 0.000 . 0 "[ . 1 ]"
1 53 ILE 0.000 0.000 . 0 "[ . 1 ]"
1 54 LEU 0.000 0.000 . 0 "[ . 1 ]"
1 55 LEU 0.000 0.000 . 0 "[ . 1 ]"
1 56 PHE 22.835 1.922 14 14 [*****-*******+]
1 57 GLN 0.000 0.000 . 0 "[ . 1 ]"
1 58 ASN 0.000 0.000 . 0 "[ . 1 ]"
1 59 ILE 0.000 0.000 . 0 "[ . 1 ]"
1 60 ASP 0.000 0.000 . 0 "[ . 1 ]"
1 61 GLY 0.000 0.000 . 0 "[ . 1 ]"
1 63 GLU 0.000 0.000 . 0 "[ . 1 ]"
1 64 LEU 0.000 0.000 . 0 "[ . 1 ]"
1 65 CYS 0.000 0.000 . 0 "[ . 1 ]"
1 72 PHE 0.000 0.000 . 0 "[ . 1 ]"
1 73 GLN 0.000 0.000 . 0 "[ . 1 ]"
1 74 ARG 0.000 0.000 . 0 "[ . 1 ]"
1 75 LEU 22.835 1.922 14 14 [*****-*******+]
1 76 THR 0.000 0.000 . 0 "[ . 1 ]"
1 80 ASN 0.000 0.000 . 0 "[ . 1 ]"
1 81 ALA 0.000 0.000 . 0 "[ . 1 ]"
1 83 ILE 0.000 0.000 . 0 "[ . 1 ]"
1 84 LEU 0.000 0.000 . 0 "[ . 1 ]"
1 85 LEU 0.000 0.000 . 0 "[ . 1 ]"
1 86 SER 0.000 0.000 . 0 "[ . 1 ]"
1 88 LEU 0.000 0.000 . 0 "[ . 1 ]"
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 21 VAL MG1 1 23 VAL MG2 5.500 . 6.000 3.065 2.413 3.717 . 0 0 "[ . 1 ]" 1
2 1 35 VAL MG1 1 39 LEU MD1 5.500 . 6.000 3.309 3.235 3.370 . 0 0 "[ . 1 ]" 1
3 1 35 VAL MG1 1 59 ILE MD 5.500 . 6.000 4.129 3.949 4.296 . 0 0 "[ . 1 ]" 1
4 1 35 VAL MG1 1 59 ILE MG 5.500 . 6.000 2.742 2.413 3.099 . 0 0 "[ . 1 ]" 1
5 1 35 VAL MG1 1 64 LEU MD2 5.500 . 6.000 1.910 1.590 2.294 . 0 0 "[ . 1 ]" 1
6 1 35 VAL MG2 1 59 ILE MG 5.500 . 6.000 3.120 2.915 3.366 . 0 0 "[ . 1 ]" 1
7 1 35 VAL MG2 1 64 LEU MD2 5.500 . 6.000 2.496 2.327 2.743 . 0 0 "[ . 1 ]" 1
8 1 35 VAL MG2 1 39 LEU MD1 5.500 . 6.000 5.112 5.086 5.136 . 0 0 "[ . 1 ]" 1
9 1 39 LEU MD1 1 51 VAL MG1 5.500 . 6.000 3.101 2.819 3.513 . 0 0 "[ . 1 ]" 1
10 1 39 LEU MD1 1 53 ILE MD 5.500 . 6.000 4.005 2.980 4.953 . 0 0 "[ . 1 ]" 1
11 1 39 LEU MD1 1 53 ILE MG 5.500 . 6.000 3.654 2.533 3.909 . 0 0 "[ . 1 ]" 1
12 1 39 LEU MD2 1 51 VAL MG1 5.500 . 6.000 3.407 2.906 3.910 . 0 0 "[ . 1 ]" 1
13 1 39 LEU MD2 1 53 ILE MD 5.500 . 6.000 2.924 2.073 4.028 . 0 0 "[ . 1 ]" 1
14 1 39 LEU MD2 1 53 ILE MG 5.500 . 6.000 1.423 1.125 2.199 . 0 0 "[ . 1 ]" 1
15 1 39 LEU MD2 1 84 LEU MD1 5.500 . 6.000 4.153 3.926 4.520 . 0 0 "[ . 1 ]" 1
16 1 39 LEU MD2 1 84 LEU MD2 5.500 . 6.000 4.708 4.401 4.895 . 0 0 "[ . 1 ]" 1
17 1 43 VAL MG1 1 48 LEU MD1 5.500 . 6.000 3.484 3.149 3.855 . 0 0 "[ . 1 ]" 1
18 1 43 VAL MG1 1 51 VAL MG2 5.500 . 6.000 3.580 2.982 3.908 . 0 0 "[ . 1 ]" 1
19 1 43 VAL MG1 1 53 ILE MD 5.500 . 6.000 3.418 2.561 4.101 . 0 0 "[ . 1 ]" 1
20 1 43 VAL MG2 1 48 LEU MD1 5.500 . 6.000 2.067 1.634 2.489 . 0 0 "[ . 1 ]" 1
21 1 43 VAL MG2 1 53 ILE MD 5.500 . 6.000 1.986 1.554 2.496 . 0 0 "[ . 1 ]" 1
22 1 48 LEU MD1 1 83 ILE MD 5.500 . 6.000 4.112 3.395 4.993 . 0 0 "[ . 1 ]" 1
23 1 48 LEU MD2 1 83 ILE MD 5.500 . 6.000 2.440 1.811 3.391 . 0 0 "[ . 1 ]" 1
24 1 43 VAL MG2 1 51 VAL MG1 5.500 . 6.000 2.452 1.866 3.094 . 0 0 "[ . 1 ]" 1
25 1 51 VAL MG1 1 53 ILE MD 5.500 . 6.000 2.746 1.854 3.556 . 0 0 "[ . 1 ]" 1
26 1 51 VAL MG1 1 53 ILE MG 5.500 . 6.000 3.730 1.690 4.343 . 0 0 "[ . 1 ]" 1
27 1 51 VAL MG1 1 76 THR MG 5.500 . 6.000 2.720 2.095 3.464 . 0 0 "[ . 1 ]" 1
28 1 51 VAL MG1 1 84 LEU MD1 5.500 . 6.000 2.471 2.055 2.853 . 0 0 "[ . 1 ]" 1
29 1 51 VAL MG2 1 76 THR MG 5.500 . 6.000 1.824 1.545 2.211 . 0 0 "[ . 1 ]" 1
30 1 53 ILE MD 1 54 LEU MD2 5.500 . 6.000 4.793 3.892 5.205 . 0 0 "[ . 1 ]" 1
31 1 53 ILE MG 1 54 LEU MD2 5.500 . 6.000 4.410 4.177 4.922 . 0 0 "[ . 1 ]" 1
32 1 59 ILE MD 1 64 LEU MD1 5.500 . 6.000 3.280 2.901 3.543 . 0 0 "[ . 1 ]" 1
33 1 59 ILE MD 1 75 LEU MD1 5.500 . 6.000 2.728 2.241 3.125 . 0 0 "[ . 1 ]" 1
34 1 59 ILE MD 1 75 LEU MD2 5.500 . 6.000 4.282 3.860 4.574 . 0 0 "[ . 1 ]" 1
35 1 35 VAL MG1 1 64 LEU MD1 5.500 . 6.000 2.980 2.700 3.229 . 0 0 "[ . 1 ]" 1
36 1 59 ILE MG 1 64 LEU MD1 5.500 . 6.000 2.651 2.226 3.153 . 0 0 "[ . 1 ]" 1
37 1 59 ILE MD 1 64 LEU MD2 5.500 . 6.000 4.932 4.755 5.000 . 0 0 "[ . 1 ]" 1
38 1 59 ILE MG 1 64 LEU MD2 5.500 . 6.000 3.689 3.468 3.972 . 0 0 "[ . 1 ]" 1
39 1 64 LEU MD2 1 88 LEU MD1 5.500 . 6.000 2.330 1.886 3.971 . 0 0 "[ . 1 ]" 1
40 1 64 LEU MD2 1 88 LEU MD2 5.500 . 6.000 2.730 2.305 3.096 . 0 0 "[ . 1 ]" 1
41 1 55 LEU MD1 1 75 LEU MD2 5.500 . 6.000 4.027 3.903 4.166 . 0 0 "[ . 1 ]" 1
42 1 76 THR MG 1 84 LEU MD1 5.500 . 6.000 3.325 2.354 3.896 . 0 0 "[ . 1 ]" 1
43 1 81 ALA MB 1 85 LEU MD1 5.500 . 6.000 5.026 4.772 5.212 . 0 0 "[ . 1 ]" 1
44 1 48 LEU MD1 1 83 ILE MG 5.500 . 6.000 2.874 2.501 3.269 . 0 0 "[ . 1 ]" 1
45 1 51 VAL MG2 1 84 LEU MD1 5.500 . 6.000 2.758 2.365 3.214 . 0 0 "[ . 1 ]" 1
46 1 64 LEU MD2 1 85 LEU MD1 5.500 . 6.000 4.892 4.517 5.041 . 0 0 "[ . 1 ]" 1
47 1 21 VAL MG2 1 23 VAL H 5.500 . 6.000 3.875 1.954 5.115 . 0 0 "[ . 1 ]" 1
48 1 22 ILE QG 1 23 VAL H 5.500 . 6.000 4.586 4.294 4.866 . 0 0 "[ . 1 ]" 1
49 1 22 ILE MG 1 23 VAL H 5.500 . 6.000 3.918 3.678 4.231 . 0 0 "[ . 1 ]" 1
50 1 25 ALA MB 1 26 ASP H 5.500 . 6.000 2.979 2.713 3.575 . 0 0 "[ . 1 ]" 1
51 1 26 ASP H 1 29 LEU MD1 5.500 . 6.000 4.782 4.384 5.151 . 0 0 "[ . 1 ]" 1
52 1 27 PRO QB 1 28 THR H 5.500 . 6.000 3.774 3.185 3.878 . 0 0 "[ . 1 ]" 1
53 1 27 PRO QG 1 28 THR H 5.500 . 6.000 4.475 4.004 4.585 . 0 0 "[ . 1 ]" 1
54 1 40 GLU H 1 53 ILE MD 5.500 . 6.000 3.859 3.406 4.511 . 0 0 "[ . 1 ]" 1
55 1 41 TRP QB 1 42 ALA H 5.500 . 6.000 3.491 3.381 3.550 . 0 0 "[ . 1 ]" 1
56 1 42 ALA MB 1 43 VAL H 5.500 . 6.000 2.287 1.930 2.645 . 0 0 "[ . 1 ]" 1
57 1 43 VAL HB 1 44 LYS H 5.500 . 6.000 2.875 2.678 3.251 . 0 0 "[ . 1 ]" 1
58 1 43 VAL MG1 1 44 LYS H 5.500 . 6.000 3.610 3.400 3.889 . 0 0 "[ . 1 ]" 1
59 1 43 VAL MG2 1 44 LYS H 5.500 . 6.000 3.910 3.713 4.092 . 0 0 "[ . 1 ]" 1
60 1 42 ALA MB 1 46 TYR H 5.500 . 6.000 4.378 3.792 4.686 . 0 0 "[ . 1 ]" 1
61 1 45 GLU QB 1 46 TYR H 5.500 . 6.000 2.830 1.900 3.232 . 0 0 "[ . 1 ]" 1
62 1 52 ASN HD21 1 54 LEU MD1 5.500 . 6.000 4.609 2.944 5.195 . 0 0 "[ . 1 ]" 1
63 1 52 ASN HD21 1 55 LEU MD2 5.500 . 6.000 5.139 4.146 5.487 . 0 0 "[ . 1 ]" 1
64 1 52 ASN HD22 1 54 LEU MD1 5.500 . 6.000 3.631 2.605 4.183 . 0 0 "[ . 1 ]" 1
65 1 52 ASN HD22 1 55 LEU MD2 5.500 . 6.000 5.324 4.578 5.543 . 0 0 "[ . 1 ]" 1
66 1 51 VAL MG1 1 52 ASN H 5.500 . 6.000 2.740 2.506 2.927 . 0 0 "[ . 1 ]" 1
67 1 51 VAL MG2 1 52 ASN H 5.500 . 6.000 4.020 3.830 4.176 . 0 0 "[ . 1 ]" 1
68 1 51 VAL MG1 1 53 ILE H 5.500 . 6.000 3.689 2.652 4.070 . 0 0 "[ . 1 ]" 1
69 1 53 ILE MD 1 54 LEU H 5.500 . 6.000 4.613 3.957 4.903 . 0 0 "[ . 1 ]" 1
70 1 53 ILE QG 1 54 LEU H 5.500 . 6.000 3.819 2.229 4.230 . 0 0 "[ . 1 ]" 1
71 1 53 ILE MG 1 54 LEU H 5.500 . 6.000 3.665 3.494 4.275 . 0 0 "[ . 1 ]" 1
72 1 35 VAL MG1 1 56 PHE H 5.500 . 6.000 5.426 5.293 5.504 . 0 0 "[ . 1 ]" 1
73 1 56 PHE H 1 57 GLN QB 5.500 . 6.000 4.315 3.477 4.677 . 0 0 "[ . 1 ]" 1
74 1 56 PHE H 1 59 ILE MD 5.500 . 6.000 4.468 4.348 4.534 . 0 0 "[ . 1 ]" 1
75 1 56 PHE H 1 75 LEU HG 5.500 . 6.000 7.631 7.276 7.922 1.922 14 14 [*****-*******+] 1
76 1 54 LEU MD2 1 57 GLN HE21 5.500 . 6.000 4.886 4.085 5.522 . 0 0 "[ . 1 ]" 1
77 1 54 LEU MD1 1 57 GLN HE22 5.500 . 6.000 4.607 3.799 5.535 . 0 0 "[ . 1 ]" 1
78 1 54 LEU MD2 1 57 GLN HE22 5.500 . 6.000 4.837 4.382 5.232 . 0 0 "[ . 1 ]" 1
79 1 32 THR MG 1 58 ASN H 5.500 . 6.000 5.046 4.307 5.513 . 0 0 "[ . 1 ]" 1
80 1 57 GLN QB 1 58 ASN H 5.500 . 6.000 2.891 2.831 2.979 . 0 0 "[ . 1 ]" 1
81 1 32 THR MG 1 59 ILE H 5.500 . 6.000 3.985 3.282 4.295 . 0 0 "[ . 1 ]" 1
82 1 32 THR MG 1 60 ASP H 5.500 . 6.000 3.443 3.099 3.726 . 0 0 "[ . 1 ]" 1
83 1 59 ILE QG 1 60 ASP H 5.500 . 6.000 4.118 4.045 4.180 . 0 0 "[ . 1 ]" 1
84 1 59 ILE MG 1 60 ASP H 5.500 . 6.000 2.838 2.739 3.077 . 0 0 "[ . 1 ]" 1
85 1 60 ASP H 1 63 GLU QB 5.500 . 6.000 2.575 2.383 2.968 . 0 0 "[ . 1 ]" 1
86 1 32 THR MG 1 61 GLY H 5.500 . 6.000 5.030 4.765 5.244 . 0 0 "[ . 1 ]" 1
87 1 35 VAL MG2 1 61 GLY H 5.500 . 6.000 2.665 2.529 2.751 . 0 0 "[ . 1 ]" 1
88 1 59 ILE MG 1 64 LEU H 5.500 . 6.000 2.802 2.253 2.996 . 0 0 "[ . 1 ]" 1
89 1 63 GLU QB 1 64 LEU H 5.500 . 6.000 2.848 2.123 3.108 . 0 0 "[ . 1 ]" 1
90 1 28 THR MG 1 65 CYS H 5.500 . 6.000 4.103 3.966 4.255 . 0 0 "[ . 1 ]" 1
91 1 72 PHE H 1 81 ALA MB 5.500 . 6.000 3.817 3.589 4.266 . 0 0 "[ . 1 ]" 1
92 1 73 GLN QB 1 75 LEU H 5.500 . 6.000 4.594 4.335 4.736 . 0 0 "[ . 1 ]" 1
93 1 74 ARG QB 1 75 LEU H 5.500 . 6.000 3.816 3.766 3.852 . 0 0 "[ . 1 ]" 1
94 1 51 VAL MG2 1 80 ASN HD21 5.500 . 6.000 2.721 1.793 4.005 . 0 0 "[ . 1 ]" 1
95 1 51 VAL MG2 1 80 ASN HD22 5.500 . 6.000 3.197 2.045 3.931 . 0 0 "[ . 1 ]" 1
96 1 81 ALA MB 1 85 LEU H 5.500 . 6.000 4.624 4.439 4.797 . 0 0 "[ . 1 ]" 1
97 1 85 LEU HG 1 86 SER H 5.500 . 6.000 4.027 3.669 4.513 . 0 0 "[ . 1 ]" 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 28
_Distance_constraint_stats_list.Viol_count 68
_Distance_constraint_stats_list.Viol_total 72.901
_Distance_constraint_stats_list.Viol_max 0.280
_Distance_constraint_stats_list.Viol_rms 0.0381
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0133
_Distance_constraint_stats_list.Viol_average_violations_only 0.0766
_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 31 SER 0.000 0.000 . 0 "[ . 1 ]"
1 32 THR 2.187 0.165 5 0 "[ . 1 ]"
1 33 ASP 0.024 0.024 5 0 "[ . 1 ]"
1 34 HIS 0.098 0.032 6 0 "[ . 1 ]"
1 35 VAL 0.000 0.000 . 0 "[ . 1 ]"
1 36 ARG 2.187 0.165 5 0 "[ . 1 ]"
1 37 GLN 0.024 0.024 5 0 "[ . 1 ]"
1 38 TRP 0.271 0.048 5 0 "[ . 1 ]"
1 39 LEU 0.699 0.105 5 0 "[ . 1 ]"
1 40 GLU 1.238 0.280 4 0 "[ . 1 ]"
1 41 TRP 0.090 0.090 4 0 "[ . 1 ]"
1 42 ALA 0.173 0.048 5 0 "[ . 1 ]"
1 43 VAL 0.699 0.105 5 0 "[ . 1 ]"
1 44 LYS 1.238 0.280 4 0 "[ . 1 ]"
1 45 GLU 0.090 0.090 4 0 "[ . 1 ]"
1 46 TYR 0.000 0.000 . 0 "[ . 1 ]"
1 68 THR 0.699 0.094 2 0 "[ . 1 ]"
1 72 PHE 0.699 0.094 2 0 "[ . 1 ]"
1 81 ALA 0.000 0.000 . 0 "[ . 1 ]"
1 85 LEU 0.000 0.000 . 0 "[ . 1 ]"
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 31 SER O 1 35 VAL H 1.800 . 2.500 2.288 2.187 2.453 . 0 0 "[ . 1 ]" 2
2 1 31 SER O 1 35 VAL N 2.800 2.500 3.500 2.789 2.698 2.909 . 0 0 "[ . 1 ]" 2
3 1 32 THR O 1 36 ARG H 1.800 . 2.500 2.614 2.572 2.665 0.165 5 0 "[ . 1 ]" 2
4 1 32 THR O 1 36 ARG N 2.800 2.500 3.500 3.539 3.479 3.589 0.089 5 0 "[ . 1 ]" 2
5 1 33 ASP O 1 37 GLN H 1.800 . 2.500 2.216 1.969 2.524 0.024 5 0 "[ . 1 ]" 2
6 1 33 ASP O 1 37 GLN N 2.800 2.500 3.500 2.901 2.728 3.114 . 0 0 "[ . 1 ]" 2
7 1 40 GLU O 1 44 LYS H 1.800 . 2.500 2.282 1.879 2.780 0.280 4 0 "[ . 1 ]" 2
8 1 40 GLU O 1 44 LYS N 2.800 2.500 3.500 3.105 2.755 3.545 0.045 4 0 "[ . 1 ]" 2
9 1 41 TRP O 1 45 GLU H 1.800 . 2.500 2.216 1.959 2.590 0.090 4 0 "[ . 1 ]" 2
10 1 41 TRP O 1 45 GLU N 2.800 2.500 3.500 2.989 2.760 3.225 . 0 0 "[ . 1 ]" 2
11 1 42 ALA O 1 46 TYR H 1.800 . 2.500 1.918 1.666 2.139 . 0 0 "[ . 1 ]" 2
12 1 42 ALA O 1 46 TYR N 2.800 2.500 3.500 2.734 2.631 2.851 . 0 0 "[ . 1 ]" 2
13 1 68 THR O 1 72 PHE H 1.800 . 2.500 2.524 2.335 2.594 0.094 2 0 "[ . 1 ]" 2
14 1 68 THR O 1 72 PHE N 2.800 2.500 3.500 3.399 3.233 3.485 . 0 0 "[ . 1 ]" 2
15 1 34 HIS O 1 38 TRP H 1.800 . 2.500 2.472 2.389 2.532 0.032 6 0 "[ . 1 ]" 2
16 1 34 HIS O 1 38 TRP N 2.800 2.500 3.500 3.426 3.334 3.490 . 0 0 "[ . 1 ]" 2
17 1 35 VAL O 1 39 LEU H 1.800 . 2.500 2.158 1.902 2.433 . 0 0 "[ . 1 ]" 2
18 1 35 VAL O 1 39 LEU N 2.800 2.500 3.500 2.979 2.756 3.187 . 0 0 "[ . 1 ]" 2
19 1 36 ARG O 1 40 GLU H 1.800 . 2.500 2.121 1.846 2.436 . 0 0 "[ . 1 ]" 2
20 1 36 ARG O 1 40 GLU N 2.800 2.500 3.500 2.856 2.630 3.087 . 0 0 "[ . 1 ]" 2
21 1 37 GLN O 1 41 TRP H 1.800 . 2.500 1.844 1.726 1.953 . 0 0 "[ . 1 ]" 2
22 1 37 GLN O 1 41 TRP N 2.800 2.500 3.500 2.820 2.714 2.929 . 0 0 "[ . 1 ]" 2
23 1 38 TRP O 1 42 ALA H 1.800 . 2.500 2.078 1.894 2.185 . 0 0 "[ . 1 ]" 2
24 1 38 TRP O 1 42 ALA N 2.800 2.500 3.500 2.495 2.452 2.521 0.048 5 0 "[ . 1 ]" 2
25 1 39 LEU O 1 43 VAL H 1.800 . 2.500 2.414 2.113 2.605 0.105 5 0 "[ . 1 ]" 2
26 1 39 LEU O 1 43 VAL N 2.800 2.500 3.500 3.381 3.080 3.560 0.060 5 0 "[ . 1 ]" 2
27 1 81 ALA O 1 85 LEU H 1.800 . 2.500 1.988 1.809 2.117 . 0 0 "[ . 1 ]" 2
28 1 81 ALA O 1 85 LEU N 2.800 2.500 3.500 2.935 2.791 3.046 . 0 0 "[ . 1 ]" 2
stop_
save_
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