NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
389988 |
1nzp   |
5766 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1nzp
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 116
_Distance_constraint_stats_list.Viol_count 17
_Distance_constraint_stats_list.Viol_total 11.703
_Distance_constraint_stats_list.Viol_max 0.842
_Distance_constraint_stats_list.Viol_rms 0.0282
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0016
_Distance_constraint_stats_list.Viol_average_violations_only 0.0860
_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 12 HIS 0.000 0.000 . 0 "[ . ]"
1 15 HIS 0.000 0.000 . 0 "[ . ]"
1 16 ILE 0.000 0.000 . 0 "[ . ]"
1 17 THR 0.000 0.000 . 0 "[ . ]"
1 18 GLU 0.000 0.000 . 0 "[ . ]"
1 21 GLU 0.036 0.036 6 0 "[ . ]"
1 22 VAL 0.122 0.061 8 0 "[ . ]"
1 23 LEU 0.146 0.061 8 0 "[ . ]"
1 24 ALA 0.000 0.000 . 0 "[ . ]"
1 25 LYS 0.000 0.000 . 0 "[ . ]"
1 26 ALA 0.000 0.000 . 0 "[ . ]"
1 27 TYR 0.000 0.000 . 0 "[ . ]"
1 29 VAL 0.000 0.000 . 0 "[ . ]"
1 30 GLN 0.000 0.000 . 0 "[ . ]"
1 32 ASP 0.000 0.000 . 0 "[ . ]"
1 34 TRP 0.000 0.000 . 0 "[ . ]"
1 35 ARG 0.000 0.000 . 0 "[ . ]"
1 37 LEU 0.000 0.000 . 0 "[ . ]"
1 39 TYR 0.024 0.024 3 0 "[ . ]"
1 41 LYS 0.000 0.000 . 0 "[ . ]"
1 42 ALA 0.000 0.000 . 0 "[ . ]"
1 43 ILE 0.036 0.036 6 0 "[ . ]"
1 45 ALA 0.000 0.000 . 0 "[ . ]"
1 46 LEU 0.000 0.000 . 0 "[ . ]"
1 48 SER 0.000 0.000 . 0 "[ . ]"
1 49 PHE 0.000 0.000 . 0 "[ . ]"
1 52 PRO 0.000 0.000 . 0 "[ . ]"
1 53 VAL 0.007 0.007 3 0 "[ . ]"
1 54 THR 0.007 0.007 3 0 "[ . ]"
1 55 SER 0.000 0.000 . 0 "[ . ]"
1 56 TYR 1.123 0.842 6 1 "[ .+ ]"
1 57 GLN 0.000 0.000 . 0 "[ . ]"
1 58 GLU 0.842 0.842 6 1 "[ .+ ]"
1 59 ALA 0.028 0.028 6 0 "[ . ]"
1 60 CYS 0.000 0.000 . 0 "[ . ]"
1 61 SER 0.000 0.000 . 0 "[ . ]"
1 62 ILE 0.150 0.097 7 0 "[ . ]"
1 63 PRO 0.000 0.000 . 0 "[ . ]"
1 64 GLY 0.000 0.000 . 0 "[ . ]"
1 65 ILE 0.122 0.097 7 0 "[ . ]"
1 66 GLY 0.000 0.000 . 0 "[ . ]"
1 67 LYS 0.000 0.000 . 0 "[ . ]"
1 69 MET 0.000 0.000 . 0 "[ . ]"
1 70 ALA 0.000 0.000 . 0 "[ . ]"
1 71 GLU 0.000 0.000 . 0 "[ . ]"
1 72 LYS 0.000 0.000 . 0 "[ . ]"
1 73 ILE 0.000 0.000 . 0 "[ . ]"
1 74 ILE 0.281 0.065 4 0 "[ . ]"
1 76 ILE 0.000 0.000 . 0 "[ . ]"
1 77 LEU 0.000 0.000 . 0 "[ . ]"
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 15 HIS HD2 1 16 ILE QG 6.000 . 6.000 3.622 2.402 4.526 . 0 0 "[ . ]" 1
2 1 16 ILE H 1 17 THR HG1 6.000 . 6.000 4.137 3.585 5.242 . 0 0 "[ . ]" 1
3 1 16 ILE HB 1 17 THR H 6.000 . 6.000 2.847 2.568 3.241 . 0 0 "[ . ]" 1
4 1 17 THR HG1 1 18 GLU H 6.000 . 6.000 2.611 1.996 3.314 . 0 0 "[ . ]" 1
5 1 21 GLU HA 1 22 VAL H 6.000 . 6.000 3.516 3.449 3.556 . 0 0 "[ . ]" 1
6 1 22 VAL HA 1 23 LEU H 6.000 . 6.000 3.493 3.446 3.529 . 0 0 "[ . ]" 1
7 1 22 VAL QG 1 23 LEU H 6.000 . 6.000 2.240 1.739 2.588 0.061 8 0 "[ . ]" 1
8 1 21 GLU HA 1 24 ALA H 6.000 . 6.000 3.466 3.310 3.740 . 0 0 "[ . ]" 1
9 1 23 LEU QD 1 24 ALA H 6.000 . 6.000 4.007 3.842 4.112 . 0 0 "[ . ]" 1
10 1 22 VAL HA 1 25 LYS H 6.000 . 6.000 3.632 3.258 3.926 . 0 0 "[ . ]" 1
11 1 24 ALA HA 1 27 TYR QD 6.000 . 6.000 2.761 2.139 4.600 . 0 0 "[ . ]" 1
12 1 26 ALA MB 1 27 TYR HA 6.000 . 6.000 3.736 3.679 3.790 . 0 0 "[ . ]" 1
13 1 26 ALA MB 1 27 TYR QD 6.000 . 6.000 3.848 2.576 5.171 . 0 0 "[ . ]" 1
14 1 29 VAL QG 1 30 GLN H 6.000 . 6.000 3.393 3.171 3.570 . 0 0 "[ . ]" 1
15 1 27 TYR QB 1 32 ASP QB 6.000 . 6.000 2.086 1.884 2.476 . 0 0 "[ . ]" 1
16 1 27 TYR QD 1 32 ASP QB 6.000 . 6.000 2.687 2.032 3.290 . 0 0 "[ . ]" 1
17 1 27 TYR HA 1 32 ASP QB 6.000 . 6.000 2.912 2.722 3.288 . 0 0 "[ . ]" 1
18 1 34 TRP H 1 34 TRP HD1 6.000 . 6.000 4.182 2.963 5.273 . 0 0 "[ . ]" 1
19 1 34 TRP QB 1 35 ARG QG 6.000 . 6.000 4.038 2.958 4.952 . 0 0 "[ . ]" 1
20 1 34 TRP HA 1 37 LEU QD 6.000 . 6.000 2.361 2.135 2.621 . 0 0 "[ . ]" 1
21 1 34 TRP QB 1 37 LEU QD 6.000 . 6.000 3.616 3.086 4.028 . 0 0 "[ . ]" 1
22 1 23 LEU QD 1 39 TYR QE 6.000 . 6.000 2.395 1.776 2.871 0.024 3 0 "[ . ]" 1
23 1 41 LYS H 1 42 ALA HA 6.000 . 6.000 5.277 5.189 5.371 . 0 0 "[ . ]" 1
24 1 17 THR HG1 1 43 ILE HA 6.000 . 6.000 4.460 3.741 4.904 . 0 0 "[ . ]" 1
25 1 21 GLU HA 1 43 ILE MD 6.000 . 6.000 2.012 1.830 2.400 . 0 0 "[ . ]" 1
26 1 21 GLU QG 1 43 ILE MD 6.000 . 6.000 2.154 1.764 3.035 0.036 6 0 "[ . ]" 1
27 1 42 ALA MB 1 43 ILE MD 6.000 . 6.000 4.213 3.939 4.390 . 0 0 "[ . ]" 1
28 1 42 ALA HA 1 43 ILE H 6.000 . 6.000 3.534 3.513 3.558 . 0 0 "[ . ]" 1
29 1 42 ALA HA 1 45 ALA H 6.000 . 6.000 3.443 3.384 3.482 . 0 0 "[ . ]" 1
30 1 17 THR HG1 1 46 LEU QD 6.000 . 6.000 2.461 2.105 3.141 . 0 0 "[ . ]" 1
31 1 17 THR HG1 1 46 LEU H 6.000 . 6.000 4.947 4.439 5.330 . 0 0 "[ . ]" 1
32 1 45 ALA HA 1 48 SER H 6.000 . 6.000 4.049 3.875 4.483 . 0 0 "[ . ]" 1
33 1 46 LEU HA 1 49 PHE QB 6.000 . 6.000 2.151 1.916 2.464 . 0 0 "[ . ]" 1
34 1 46 LEU QD 1 49 PHE QB 6.000 . 6.000 3.520 3.070 4.073 . 0 0 "[ . ]" 1
35 1 48 SER H 1 49 PHE QB 6.000 . 6.000 3.800 3.337 4.088 . 0 0 "[ . ]" 1
36 1 12 HIS QB 1 52 PRO HA 6.000 . 6.000 3.599 2.809 4.094 . 0 0 "[ . ]" 1
37 1 12 HIS QB 1 52 PRO QD 6.000 . 6.000 3.288 3.125 3.511 . 0 0 "[ . ]" 1
38 1 16 ILE H 1 53 VAL QG 6.000 . 6.000 5.157 4.836 5.504 . 0 0 "[ . ]" 1
39 1 52 PRO HA 1 53 VAL H 6.000 . 6.000 2.353 2.163 2.606 . 0 0 "[ . ]" 1
40 1 52 PRO QB 1 54 THR HG1 6.000 . 6.000 4.259 3.449 4.792 . 0 0 "[ . ]" 1
41 1 53 VAL QG 1 54 THR H 6.000 . 6.000 1.961 1.793 2.116 0.007 3 0 "[ . ]" 1
42 1 53 VAL QG 1 55 SER H 6.000 . 6.000 2.539 2.025 2.898 . 0 0 "[ . ]" 1
43 1 54 THR HG1 1 55 SER H 6.000 . 6.000 2.967 2.202 3.812 . 0 0 "[ . ]" 1
44 1 56 TYR QB 1 57 GLN HA 6.000 . 6.000 4.464 4.379 4.574 . 0 0 "[ . ]" 1
45 1 56 TYR QD 1 57 GLN HA 6.000 . 6.000 4.129 4.018 4.179 . 0 0 "[ . ]" 1
46 1 56 TYR QB 1 57 GLN H 6.000 . 6.000 3.489 3.402 3.573 . 0 0 "[ . ]" 1
47 1 53 VAL QG 1 58 GLU QB 6.000 . 6.000 2.904 2.196 3.368 . 0 0 "[ . ]" 1
48 1 53 VAL QG 1 58 GLU H 6.000 . 6.000 4.450 4.076 4.730 . 0 0 "[ . ]" 1
49 1 56 TYR QE 1 58 GLU QG 6.000 . 6.000 5.811 5.632 6.842 0.842 6 1 "[ .+ ]" 1
50 1 57 GLN HA 1 58 GLU H 6.000 . 6.000 3.526 3.516 3.560 . 0 0 "[ . ]" 1
51 1 53 VAL QG 1 59 ALA MB 6.000 . 6.000 2.185 1.839 3.135 . 0 0 "[ . ]" 1
52 1 59 ALA MB 1 60 CYS H 6.000 . 6.000 2.809 2.638 3.014 . 0 0 "[ . ]" 1
53 1 60 CYS HA 1 61 SER H 6.000 . 6.000 3.425 3.394 3.454 . 0 0 "[ . ]" 1
54 1 60 CYS QB 1 61 SER H 6.000 . 6.000 3.076 2.930 3.253 . 0 0 "[ . ]" 1
55 1 45 ALA MB 1 62 ILE MD 6.000 . 6.000 3.393 3.280 3.644 . 0 0 "[ . ]" 1
56 1 45 ALA H 1 62 ILE MG 6.000 . 6.000 4.869 4.679 5.054 . 0 0 "[ . ]" 1
57 1 46 LEU HA 1 62 ILE MD 6.000 . 6.000 3.261 2.465 3.967 . 0 0 "[ . ]" 1
58 1 46 LEU QD 1 62 ILE MD 6.000 . 6.000 2.632 2.055 3.318 . 0 0 "[ . ]" 1
59 1 46 LEU H 1 62 ILE MG 6.000 . 6.000 4.318 4.009 4.663 . 0 0 "[ . ]" 1
60 1 49 PHE QB 1 62 ILE MD 6.000 . 6.000 2.803 2.138 3.261 . 0 0 "[ . ]" 1
61 1 49 PHE QB 1 62 ILE MG 6.000 . 6.000 3.229 2.613 3.885 . 0 0 "[ . ]" 1
62 1 53 VAL QG 1 62 ILE MD 6.000 . 6.000 3.847 3.339 4.067 . 0 0 "[ . ]" 1
63 1 59 ALA HA 1 62 ILE MD 6.000 . 6.000 2.195 1.772 2.473 0.028 6 0 "[ . ]" 1
64 1 59 ALA MB 1 62 ILE MD 6.000 . 6.000 2.876 2.727 3.016 . 0 0 "[ . ]" 1
65 1 59 ALA HA 1 62 ILE H 6.000 . 6.000 3.767 3.263 3.927 . 0 0 "[ . ]" 1
66 1 60 CYS HA 1 62 ILE H 6.000 . 6.000 3.642 3.496 3.820 . 0 0 "[ . ]" 1
67 1 61 SER HA 1 62 ILE H 6.000 . 6.000 3.419 3.286 3.472 . 0 0 "[ . ]" 1
68 1 62 ILE MG 1 63 PRO HA 6.000 . 6.000 4.474 4.176 4.625 . 0 0 "[ . ]" 1
69 1 62 ILE MD 1 63 PRO QD 6.000 . 6.000 4.744 4.516 4.882 . 0 0 "[ . ]" 1
70 1 62 ILE MG 1 63 PRO QD 6.000 . 6.000 2.178 1.895 2.395 . 0 0 "[ . ]" 1
71 1 62 ILE MG 1 63 PRO QG 6.000 . 6.000 3.916 3.754 4.093 . 0 0 "[ . ]" 1
72 1 63 PRO HA 1 64 GLY QA 6.000 . 6.000 4.023 3.903 4.422 . 0 0 "[ . ]" 1
73 1 63 PRO QB 1 64 GLY QA 6.000 . 6.000 3.813 3.570 3.948 . 0 0 "[ . ]" 1
74 1 63 PRO HA 1 64 GLY H 6.000 . 6.000 2.483 2.151 3.529 . 0 0 "[ . ]" 1
75 1 45 ALA MB 1 65 ILE MD 6.000 . 6.000 2.362 2.063 2.771 . 0 0 "[ . ]" 1
76 1 46 LEU H 1 65 ILE MD 6.000 . 6.000 3.818 3.434 4.241 . 0 0 "[ . ]" 1
77 1 46 LEU H 1 65 ILE MG 6.000 . 6.000 5.584 5.491 5.627 . 0 0 "[ . ]" 1
78 1 62 ILE MD 1 65 ILE HB 6.000 . 6.000 4.410 3.621 4.848 . 0 0 "[ . ]" 1
79 1 62 ILE H 1 65 ILE HB 6.000 . 6.000 4.333 4.109 4.572 . 0 0 "[ . ]" 1
80 1 62 ILE MD 1 65 ILE MD 6.000 . 6.000 1.945 1.703 2.206 0.097 7 0 "[ . ]" 1
81 1 62 ILE H 1 65 ILE MD 6.000 . 6.000 3.525 3.148 4.153 . 0 0 "[ . ]" 1
82 1 62 ILE MD 1 65 ILE QG 6.000 . 6.000 3.535 2.925 3.869 . 0 0 "[ . ]" 1
83 1 62 ILE MD 1 65 ILE MG 6.000 . 6.000 4.204 4.010 4.451 . 0 0 "[ . ]" 1
84 1 62 ILE H 1 65 ILE MG 6.000 . 6.000 5.311 5.140 5.407 . 0 0 "[ . ]" 1
85 1 62 ILE MG 1 65 ILE H 6.000 . 6.000 4.355 2.878 5.031 . 0 0 "[ . ]" 1
86 1 63 PRO HA 1 65 ILE H 6.000 . 6.000 3.587 3.331 3.973 . 0 0 "[ . ]" 1
87 1 64 GLY QA 1 65 ILE MD 6.000 . 6.000 4.642 4.532 4.812 . 0 0 "[ . ]" 1
88 1 64 GLY QA 1 65 ILE MG 6.000 . 6.000 4.908 4.812 4.973 . 0 0 "[ . ]" 1
89 1 64 GLY QA 1 65 ILE H 6.000 . 6.000 2.901 2.797 2.923 . 0 0 "[ . ]" 1
90 1 65 ILE HA 1 66 GLY H 6.000 . 6.000 2.391 2.162 2.776 . 0 0 "[ . ]" 1
91 1 65 ILE MD 1 66 GLY H 6.000 . 6.000 4.686 4.025 5.127 . 0 0 "[ . ]" 1
92 1 65 ILE MG 1 66 GLY H 6.000 . 6.000 2.184 1.963 2.463 . 0 0 "[ . ]" 1
93 1 66 GLY QA 1 67 LYS H 6.000 . 6.000 2.241 2.230 2.266 . 0 0 "[ . ]" 1
94 1 65 ILE MD 1 69 MET QG 6.000 . 6.000 4.865 4.410 5.111 . 0 0 "[ . ]" 1
95 1 65 ILE MG 1 69 MET QG 6.000 . 6.000 2.680 2.348 2.928 . 0 0 "[ . ]" 1
96 1 56 TYR QD 1 70 ALA MB 6.000 . 6.000 2.589 2.030 3.101 . 0 0 "[ . ]" 1
97 1 56 TYR QE 1 70 ALA MB 6.000 . 6.000 4.411 3.937 4.711 . 0 0 "[ . ]" 1
98 1 60 CYS H 1 70 ALA MB 6.000 . 6.000 3.153 2.895 3.451 . 0 0 "[ . ]" 1
99 1 65 ILE MD 1 70 ALA H 6.000 . 6.000 5.535 5.456 5.615 . 0 0 "[ . ]" 1
100 1 65 ILE MG 1 70 ALA H 6.000 . 6.000 3.290 2.938 3.586 . 0 0 "[ . ]" 1
101 1 56 TYR QE 1 71 GLU QG 6.000 . 6.000 4.260 3.516 5.661 . 0 0 "[ . ]" 1
102 1 56 TYR QE 1 71 GLU H 6.000 . 6.000 5.853 5.677 5.920 . 0 0 "[ . ]" 1
103 1 39 TYR QE 1 72 LYS QG 6.000 . 6.000 3.636 2.462 4.920 . 0 0 "[ . ]" 1
104 1 16 ILE MG 1 73 ILE HA 6.000 . 6.000 2.871 2.297 3.180 . 0 0 "[ . ]" 1
105 1 62 ILE MD 1 73 ILE MD 6.000 . 6.000 3.835 3.694 4.028 . 0 0 "[ . ]" 1
106 1 62 ILE MD 1 73 ILE MG 6.000 . 6.000 5.008 4.961 5.074 . 0 0 "[ . ]" 1
107 1 55 SER HA 1 74 ILE MD 6.000 . 6.000 2.358 1.937 2.890 . 0 0 "[ . ]" 1
108 1 56 TYR QD 1 74 ILE HB 6.000 . 6.000 5.516 5.368 5.619 . 0 0 "[ . ]" 1
109 1 56 TYR QB 1 74 ILE MD 6.000 . 6.000 2.870 2.500 3.141 . 0 0 "[ . ]" 1
110 1 56 TYR QD 1 74 ILE MD 6.000 . 6.000 3.750 3.492 4.045 . 0 0 "[ . ]" 1
111 1 56 TYR QB 1 74 ILE QG 6.000 . 6.000 1.765 1.735 1.787 0.065 4 0 "[ . ]" 1
112 1 56 TYR QD 1 74 ILE MG 6.000 . 6.000 4.765 4.598 4.923 . 0 0 "[ . ]" 1
113 1 15 HIS HD1 1 76 ILE MG 6.000 . 6.000 3.596 2.453 4.503 . 0 0 "[ . ]" 1
114 1 16 ILE MG 1 76 ILE HA 6.000 . 6.000 4.898 4.170 5.564 . 0 0 "[ . ]" 1
115 1 15 HIS HD1 1 77 LEU QD 6.000 . 6.000 3.509 2.458 4.445 . 0 0 "[ . ]" 1
116 1 76 ILE HA 1 77 LEU HA 6.000 . 6.000 4.709 4.690 4.754 . 0 0 "[ . ]" 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 19
_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 26 ALA 0.000 0.000 . 0 "[ . ]"
1 27 TYR 0.000 0.000 . 0 "[ . ]"
1 42 ALA 0.000 0.000 . 0 "[ . ]"
1 43 ILE 0.000 0.000 . 0 "[ . ]"
1 44 ASN 0.000 0.000 . 0 "[ . ]"
1 55 SER 0.000 0.000 . 0 "[ . ]"
1 56 TYR 0.000 0.000 . 0 "[ . ]"
1 57 GLN 0.000 0.000 . 0 "[ . ]"
1 58 GLU 0.000 0.000 . 0 "[ . ]"
1 59 ALA 0.000 0.000 . 0 "[ . ]"
1 60 CYS 0.000 0.000 . 0 "[ . ]"
1 61 SER 0.000 0.000 . 0 "[ . ]"
1 62 ILE 0.000 0.000 . 0 "[ . ]"
1 64 GLY 0.000 0.000 . 0 "[ . ]"
1 65 ILE 0.000 0.000 . 0 "[ . ]"
1 66 GLY 0.000 0.000 . 0 "[ . ]"
1 69 MET 0.000 0.000 . 0 "[ . ]"
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 26 ALA MB 1 27 TYR H 6.000 . 6.000 2.570 2.485 2.612 . 0 0 "[ . ]" 2
2 1 26 ALA H 1 27 TYR H 6.000 . 6.000 2.716 2.605 2.806 . 0 0 "[ . ]" 2
3 1 42 ALA H 1 43 ILE H 6.000 . 6.000 2.647 2.596 2.771 . 0 0 "[ . ]" 2
4 1 43 ILE H 1 44 ASN H 6.000 . 6.000 2.617 2.555 2.706 . 0 0 "[ . ]" 2
5 1 55 SER QB 1 57 GLN H 6.000 . 6.000 2.703 2.342 3.083 . 0 0 "[ . ]" 2
6 1 56 TYR QD 1 57 GLN H 6.000 . 6.000 2.223 1.995 2.424 . 0 0 "[ . ]" 2
7 1 57 GLN H 1 58 GLU H 6.000 . 6.000 2.615 2.512 2.845 . 0 0 "[ . ]" 2
8 1 59 ALA H 1 60 CYS H 6.000 . 6.000 2.379 2.282 2.524 . 0 0 "[ . ]" 2
9 1 59 ALA H 1 61 SER H 6.000 . 6.000 3.861 3.769 4.016 . 0 0 "[ . ]" 2
10 1 60 CYS H 1 61 SER H 6.000 . 6.000 2.508 2.407 2.630 . 0 0 "[ . ]" 2
11 1 59 ALA MB 1 62 ILE H 6.000 . 6.000 4.601 4.308 4.770 . 0 0 "[ . ]" 2
12 1 60 CYS H 1 62 ILE H 6.000 . 6.000 4.197 3.995 4.360 . 0 0 "[ . ]" 2
13 1 61 SER H 1 62 ILE MD 6.000 . 6.000 4.518 4.413 4.672 . 0 0 "[ . ]" 2
14 1 61 SER H 1 62 ILE H 6.000 . 6.000 2.571 2.236 2.689 . 0 0 "[ . ]" 2
15 1 64 GLY H 1 65 ILE H 6.000 . 6.000 2.254 1.878 2.767 . 0 0 "[ . ]" 2
16 1 65 ILE HB 1 66 GLY H 6.000 . 6.000 3.216 2.153 3.818 . 0 0 "[ . ]" 2
17 1 65 ILE QG 1 66 GLY H 6.000 . 6.000 4.269 3.981 4.446 . 0 0 "[ . ]" 2
18 1 65 ILE H 1 66 GLY H 6.000 . 6.000 4.344 4.328 4.361 . 0 0 "[ . ]" 2
19 1 66 GLY H 1 69 MET QG 6.000 . 6.000 3.878 3.238 4.392 . 0 0 "[ . ]" 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 58
_Distance_constraint_stats_list.Viol_count 51
_Distance_constraint_stats_list.Viol_total 7.593
_Distance_constraint_stats_list.Viol_max 0.064
_Distance_constraint_stats_list.Viol_rms 0.0076
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0020
_Distance_constraint_stats_list.Viol_average_violations_only 0.0186
_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 15 HIS 0.056 0.033 2 0 "[ . ]"
1 16 ILE 0.000 0.000 . 0 "[ . ]"
1 17 THR 0.099 0.024 3 0 "[ . ]"
1 18 GLU 0.011 0.006 8 0 "[ . ]"
1 19 LYS 0.080 0.033 2 0 "[ . ]"
1 20 LEU 0.137 0.037 2 0 "[ . ]"
1 21 GLU 0.099 0.024 3 0 "[ . ]"
1 22 VAL 0.032 0.022 7 0 "[ . ]"
1 23 LEU 0.100 0.064 4 0 "[ . ]"
1 24 ALA 0.182 0.044 4 0 "[ . ]"
1 25 LYS 0.000 0.000 . 0 "[ . ]"
1 26 ALA 0.022 0.022 7 0 "[ . ]"
1 27 TYR 0.076 0.064 4 0 "[ . ]"
1 28 SER 0.044 0.044 4 0 "[ . ]"
1 33 LYS 0.014 0.014 7 0 "[ . ]"
1 34 TRP 0.013 0.010 3 0 "[ . ]"
1 35 ARG 0.000 0.000 . 0 "[ . ]"
1 36 ALA 0.000 0.000 . 0 "[ . ]"
1 37 LEU 0.059 0.019 7 0 "[ . ]"
1 38 GLY 0.028 0.010 3 0 "[ . ]"
1 39 TYR 0.000 0.000 . 0 "[ . ]"
1 40 ALA 0.000 0.000 . 0 "[ . ]"
1 41 LYS 0.257 0.053 7 0 "[ . ]"
1 42 ALA 0.015 0.008 2 0 "[ . ]"
1 43 ILE 0.000 0.000 . 0 "[ . ]"
1 44 ASN 0.000 0.000 . 0 "[ . ]"
1 45 ALA 0.212 0.053 7 0 "[ . ]"
1 46 LEU 0.000 0.000 . 0 "[ . ]"
1 56 TYR 0.000 0.000 . 0 "[ . ]"
1 57 GLN 0.033 0.014 3 0 "[ . ]"
1 60 CYS 0.000 0.000 . 0 "[ . ]"
1 61 SER 0.033 0.014 3 0 "[ . ]"
1 67 LYS 0.000 0.000 . 0 "[ . ]"
1 68 ARG 0.025 0.019 7 0 "[ . ]"
1 69 MET 0.000 0.000 . 0 "[ . ]"
1 70 ALA 0.022 0.009 4 0 "[ . ]"
1 71 GLU 0.000 0.000 . 0 "[ . ]"
1 72 LYS 0.046 0.019 7 0 "[ . ]"
1 73 ILE 0.080 0.044 7 0 "[ . ]"
1 74 ILE 0.022 0.009 4 0 "[ . ]"
1 75 GLU 0.000 0.000 . 0 "[ . ]"
1 76 ILE 0.021 0.017 3 0 "[ . ]"
1 77 LEU 0.080 0.044 7 0 "[ . ]"
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 15 HIS O 1 19 LYS H 2.000 . 2.500 2.296 1.847 2.533 0.033 2 0 "[ . ]" 3
2 1 15 HIS O 1 19 LYS N 3.000 2.300 3.500 3.221 2.812 3.476 . 0 0 "[ . ]" 3
3 1 16 ILE O 1 20 LEU H 2.000 . 2.500 2.145 1.957 2.473 . 0 0 "[ . ]" 3
4 1 16 ILE O 1 20 LEU N 3.000 2.300 3.500 2.974 2.842 3.207 . 0 0 "[ . ]" 3
5 1 17 THR O 1 21 GLU H 2.000 . 2.500 2.492 2.378 2.524 0.024 3 0 "[ . ]" 3
6 1 17 THR O 1 21 GLU N 3.000 2.300 3.500 3.173 3.096 3.264 . 0 0 "[ . ]" 3
7 1 18 GLU O 1 22 VAL H 2.000 . 2.500 2.228 1.990 2.506 0.006 8 0 "[ . ]" 3
8 1 18 GLU O 1 22 VAL N 3.000 2.300 3.500 3.091 2.763 3.330 . 0 0 "[ . ]" 3
9 1 19 LYS O 1 23 LEU H 2.000 . 2.500 2.374 2.173 2.524 0.024 2 0 "[ . ]" 3
10 1 19 LYS O 1 23 LEU N 3.000 2.300 3.500 3.209 3.129 3.388 . 0 0 "[ . ]" 3
11 1 20 LEU O 1 24 ALA H 2.000 . 2.500 2.491 2.303 2.537 0.037 2 0 "[ . ]" 3
12 1 20 LEU O 1 24 ALA N 3.000 2.300 3.500 3.388 3.271 3.506 0.006 7 0 "[ . ]" 3
13 1 21 GLU O 1 25 LYS H 2.000 . 2.500 2.162 1.994 2.447 . 0 0 "[ . ]" 3
14 1 21 GLU O 1 25 LYS N 3.000 2.300 3.500 3.052 2.873 3.360 . 0 0 "[ . ]" 3
15 1 22 VAL O 1 26 ALA H 2.000 . 2.500 2.433 2.209 2.522 0.022 7 0 "[ . ]" 3
16 1 22 VAL O 1 26 ALA N 3.000 2.300 3.500 3.265 3.111 3.426 . 0 0 "[ . ]" 3
17 1 23 LEU O 1 27 TYR H 2.000 . 2.500 2.347 2.057 2.564 0.064 4 0 "[ . ]" 3
18 1 23 LEU O 1 27 TYR N 3.000 2.300 3.500 3.262 2.998 3.447 . 0 0 "[ . ]" 3
19 1 24 ALA O 1 28 SER H 2.000 . 2.500 2.323 2.194 2.544 0.044 4 0 "[ . ]" 3
20 1 24 ALA O 1 28 SER N 3.000 2.300 3.500 3.198 3.038 3.380 . 0 0 "[ . ]" 3
21 1 33 LYS O 1 37 LEU H 2.000 . 2.500 2.395 2.107 2.514 0.014 7 0 "[ . ]" 3
22 1 33 LYS O 1 37 LEU N 3.000 2.300 3.500 3.076 2.863 3.172 . 0 0 "[ . ]" 3
23 1 34 TRP O 1 38 GLY H 2.000 . 2.500 2.390 2.216 2.510 0.010 3 0 "[ . ]" 3
24 1 34 TRP O 1 38 GLY N 3.000 2.300 3.500 3.309 3.139 3.464 . 0 0 "[ . ]" 3
25 1 35 ARG O 1 39 TYR H 2.000 . 2.500 2.154 2.015 2.343 . 0 0 "[ . ]" 3
26 1 35 ARG O 1 39 TYR N 3.000 2.300 3.500 3.080 2.883 3.293 . 0 0 "[ . ]" 3
27 1 36 ALA O 1 40 ALA H 2.000 . 2.500 2.172 2.008 2.435 . 0 0 "[ . ]" 3
28 1 36 ALA O 1 40 ALA N 3.000 2.300 3.500 3.090 2.915 3.333 . 0 0 "[ . ]" 3
29 1 37 LEU O 1 41 LYS H 2.000 . 2.500 2.369 2.161 2.519 0.019 7 0 "[ . ]" 3
30 1 37 LEU O 1 41 LYS N 3.000 2.300 3.500 3.185 3.015 3.377 . 0 0 "[ . ]" 3
31 1 38 GLY O 1 42 ALA H 2.000 . 2.500 2.389 2.260 2.508 0.008 2 0 "[ . ]" 3
32 1 38 GLY O 1 42 ALA N 3.000 2.300 3.500 3.266 3.149 3.419 . 0 0 "[ . ]" 3
33 1 39 TYR O 1 43 ILE H 2.000 . 2.500 2.300 2.136 2.440 . 0 0 "[ . ]" 3
34 1 39 TYR O 1 43 ILE N 3.000 2.300 3.500 3.225 3.101 3.391 . 0 0 "[ . ]" 3
35 1 40 ALA O 1 44 ASN H 2.000 . 2.500 2.193 2.078 2.390 . 0 0 "[ . ]" 3
36 1 40 ALA O 1 44 ASN N 3.000 2.300 3.500 3.023 2.872 3.176 . 0 0 "[ . ]" 3
37 1 41 LYS O 1 45 ALA H 2.000 . 2.500 2.522 2.484 2.553 0.053 7 0 "[ . ]" 3
38 1 41 LYS O 1 45 ALA N 3.000 2.300 3.500 3.355 3.297 3.387 . 0 0 "[ . ]" 3
39 1 42 ALA O 1 46 LEU H 2.000 . 2.500 2.310 2.154 2.470 . 0 0 "[ . ]" 3
40 1 42 ALA O 1 46 LEU N 3.000 2.300 3.500 3.241 3.115 3.373 . 0 0 "[ . ]" 3
41 1 56 TYR O 1 60 CYS H 2.000 . 2.500 2.079 2.020 2.189 . 0 0 "[ . ]" 3
42 1 56 TYR O 1 60 CYS N 3.000 2.300 3.500 2.883 2.746 3.058 . 0 0 "[ . ]" 3
43 1 57 GLN O 1 61 SER H 2.000 . 2.500 2.454 2.301 2.514 0.014 3 0 "[ . ]" 3
44 1 57 GLN O 1 61 SER N 3.000 2.300 3.500 3.157 3.041 3.269 . 0 0 "[ . ]" 3
45 1 67 LYS O 1 71 GLU H 2.000 . 2.500 2.223 2.103 2.430 . 0 0 "[ . ]" 3
46 1 67 LYS O 1 71 GLU N 3.000 2.300 3.500 3.172 3.062 3.314 . 0 0 "[ . ]" 3
47 1 68 ARG O 1 72 LYS H 2.000 . 2.500 2.445 2.307 2.519 0.019 7 0 "[ . ]" 3
48 1 68 ARG O 1 72 LYS N 3.000 2.300 3.500 3.233 3.089 3.362 . 0 0 "[ . ]" 3
49 1 69 MET O 1 73 ILE H 2.000 . 2.500 2.022 1.905 2.090 . 0 0 "[ . ]" 3
50 1 69 MET O 1 73 ILE N 3.000 2.300 3.500 2.904 2.772 2.948 . 0 0 "[ . ]" 3
51 1 70 ALA O 1 74 ILE H 2.000 . 2.500 2.433 2.373 2.509 0.009 4 0 "[ . ]" 3
52 1 70 ALA O 1 74 ILE N 3.000 2.300 3.500 3.340 3.278 3.440 . 0 0 "[ . ]" 3
53 1 71 GLU O 1 75 GLU H 2.000 . 2.500 2.190 2.084 2.470 . 0 0 "[ . ]" 3
54 1 71 GLU O 1 75 GLU N 3.000 2.300 3.500 3.035 2.922 3.351 . 0 0 "[ . ]" 3
55 1 72 LYS O 1 76 ILE H 2.000 . 2.500 2.380 2.220 2.517 0.017 3 0 "[ . ]" 3
56 1 72 LYS O 1 76 ILE N 3.000 2.300 3.500 3.281 3.180 3.420 . 0 0 "[ . ]" 3
57 1 73 ILE O 1 77 LEU H 2.000 . 2.500 2.470 2.376 2.544 0.044 7 0 "[ . ]" 3
58 1 73 ILE O 1 77 LEU N 3.000 2.300 3.500 3.229 3.171 3.368 . 0 0 "[ . ]" 3
stop_
save_
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