NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
378837 |
1ho0   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ho0
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 124
_Distance_constraint_stats_list.Viol_count 89
_Distance_constraint_stats_list.Viol_total 179.366
_Distance_constraint_stats_list.Viol_max 0.440
_Distance_constraint_stats_list.Viol_rms 0.0237
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0033
_Distance_constraint_stats_list.Viol_average_violations_only 0.0960
_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 PHE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 2 VAL 0.667 0.181 19 0 "[ . 1 . 2 ]"
1 3 ASN 1.343 0.191 20 0 "[ . 1 . 2 ]"
1 4 GLN 0.676 0.191 20 0 "[ . 1 . 2 ]"
1 5 HIS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 6 LEU 0.366 0.184 1 0 "[ . 1 . 2 ]"
1 7 SER 0.366 0.184 1 0 "[ . 1 . 2 ]"
1 8 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 9 SER 0.426 0.073 5 0 "[ . 1 . 2 ]"
1 10 HIS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 11 LEU 0.758 0.104 5 0 "[ . 1 . 2 ]"
1 12 VAL 2.783 0.232 6 0 "[ . 1 . 2 ]"
1 13 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 14 ALA 0.400 0.043 7 0 "[ . 1 . 2 ]"
1 15 LEU 2.065 0.440 15 0 "[ . 1 . 2 ]"
1 16 TYR 3.186 0.440 15 0 "[ . 1 . 2 ]"
1 17 LEU 0.091 0.041 15 0 "[ . 1 . 2 ]"
1 18 VAL 0.169 0.078 17 0 "[ . 1 . 2 ]"
1 19 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 20 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 21 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 22 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 23 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 24 PHE 0.114 0.114 2 0 "[ . 1 . 2 ]"
1 25 PHE 0.114 0.114 2 0 "[ . 1 . 2 ]"
1 26 TYR 1.664 0.192 17 0 "[ . 1 . 2 ]"
1 27 THR 1.664 0.192 17 0 "[ . 1 . 2 ]"
1 28 PRO 0.114 0.114 2 0 "[ . 1 . 2 ]"
1 29 LYS 0.114 0.114 2 0 "[ . 1 . 2 ]"
1 30 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 VAL H 1 3 ASN H 5.000 . 5.000 3.692 2.368 4.455 . 0 0 "[ . 1 . 2 ]" 1
2 1 3 ASN H 1 4 GLN H 5.000 . 5.000 3.965 2.160 4.559 . 0 0 "[ . 1 . 2 ]" 1
3 1 4 GLN H 1 5 HIS H 5.000 . 5.000 3.975 2.466 4.613 . 0 0 "[ . 1 . 2 ]" 1
4 1 5 HIS H 1 6 LEU H 5.000 . 5.000 3.931 2.725 4.659 . 0 0 "[ . 1 . 2 ]" 1
5 1 7 SER H 1 8 GLY H 5.000 . 5.000 4.055 2.374 4.639 . 0 0 "[ . 1 . 2 ]" 1
6 1 8 GLY H 1 9 SER H 5.000 . 5.000 3.556 2.880 4.581 . 0 0 "[ . 1 . 2 ]" 1
7 1 9 SER H 1 10 HIS H 5.000 . 5.000 2.871 2.743 3.316 . 0 0 "[ . 1 . 2 ]" 1
8 1 10 HIS H 1 11 LEU H 5.000 . 5.000 3.075 2.984 3.234 . 0 0 "[ . 1 . 2 ]" 1
9 1 11 LEU H 1 12 VAL H 5.000 . 5.000 3.124 2.937 3.251 . 0 0 "[ . 1 . 2 ]" 1
10 1 12 VAL H 1 13 GLU H 5.000 . 5.000 3.054 2.664 3.183 . 0 0 "[ . 1 . 2 ]" 1
11 1 14 ALA H 1 15 LEU H 5.000 . 5.000 3.256 3.016 3.416 . 0 0 "[ . 1 . 2 ]" 1
12 1 15 LEU H 1 16 TYR H 5.000 . 5.000 2.710 2.597 3.027 . 0 0 "[ . 1 . 2 ]" 1
13 1 16 TYR H 1 17 LEU H 5.000 . 5.000 3.145 2.891 3.244 . 0 0 "[ . 1 . 2 ]" 1
14 1 17 LEU H 1 18 VAL H 5.000 . 5.000 2.730 2.608 2.858 . 0 0 "[ . 1 . 2 ]" 1
15 1 18 VAL H 1 19 SER H 5.000 . 5.000 2.709 2.626 2.880 . 0 0 "[ . 1 . 2 ]" 1
16 1 19 SER H 1 20 GLY H 5.000 . 5.000 2.993 2.829 3.148 . 0 0 "[ . 1 . 2 ]" 1
17 1 20 GLY H 1 21 GLU H 5.000 . 5.000 3.821 2.980 4.522 . 0 0 "[ . 1 . 2 ]" 1
18 1 23 GLY H 1 24 PHE H 5.000 . 5.000 3.894 2.756 4.614 . 0 0 "[ . 1 . 2 ]" 1
19 1 25 PHE H 1 26 TYR H 5.000 . 5.000 4.079 2.401 4.582 . 0 0 "[ . 1 . 2 ]" 1
20 1 26 TYR H 1 27 THR H 5.000 . 5.000 3.526 2.252 4.632 . 0 0 "[ . 1 . 2 ]" 1
21 1 29 LYS H 1 30 ALA H 5.000 . 5.000 3.665 2.548 4.438 . 0 0 "[ . 1 . 2 ]" 1
22 1 12 VAL H 1 14 ALA H 5.000 . 5.000 4.830 4.067 5.043 0.043 7 0 "[ . 1 . 2 ]" 1
23 1 13 GLU H 1 15 LEU H 5.000 . 5.000 4.632 4.507 4.920 . 0 0 "[ . 1 . 2 ]" 1
24 1 18 VAL H 1 20 GLY H 5.000 . 5.000 4.311 4.147 4.531 . 0 0 "[ . 1 . 2 ]" 1
25 1 1 PHE HA 1 2 VAL H 5.000 . 5.000 2.862 2.137 3.655 . 0 0 "[ . 1 . 2 ]" 1
26 1 2 VAL HA 1 3 ASN H 3.300 . 3.300 2.394 2.104 3.481 0.181 19 0 "[ . 1 . 2 ]" 1
27 1 3 ASN HA 1 4 GLN H 3.300 . 3.300 2.393 2.125 3.491 0.191 20 0 "[ . 1 . 2 ]" 1
28 1 4 GLN HA 1 5 HIS H 5.000 . 5.000 2.432 2.128 3.663 . 0 0 "[ . 1 . 2 ]" 1
29 1 5 HIS HA 1 6 LEU H 5.000 . 5.000 2.433 2.126 3.663 . 0 0 "[ . 1 . 2 ]" 1
30 1 6 LEU HA 1 7 SER H 3.300 . 3.300 2.279 2.127 3.484 0.184 1 0 "[ . 1 . 2 ]" 1
31 1 7 SER HA 1 8 GLY H 5.000 . 5.000 2.507 2.132 3.658 . 0 0 "[ . 1 . 2 ]" 1
32 1 8 GLY QA 1 9 SER H 5.000 . 5.000 2.255 2.127 2.362 . 0 0 "[ . 1 . 2 ]" 1
33 1 9 SER HA 1 10 HIS H 5.000 . 5.000 3.613 3.561 3.663 . 0 0 "[ . 1 . 2 ]" 1
34 1 10 HIS HA 1 11 LEU H 5.000 . 5.000 3.619 3.595 3.641 . 0 0 "[ . 1 . 2 ]" 1
35 1 11 LEU HA 1 12 VAL H 5.000 . 5.000 3.618 3.564 3.647 . 0 0 "[ . 1 . 2 ]" 1
36 1 12 VAL HA 1 13 GLU H 5.000 . 5.000 3.504 3.420 3.629 . 0 0 "[ . 1 . 2 ]" 1
37 1 13 GLU HA 1 14 ALA H 5.000 . 5.000 3.633 3.443 3.709 . 0 0 "[ . 1 . 2 ]" 1
38 1 14 ALA HA 1 15 LEU H 5.000 . 5.000 3.560 3.463 3.579 . 0 0 "[ . 1 . 2 ]" 1
39 1 15 LEU HA 1 16 TYR H 5.000 . 5.000 3.291 3.266 3.322 . 0 0 "[ . 1 . 2 ]" 1
40 1 16 TYR HA 1 17 LEU H 5.000 . 5.000 3.480 3.447 3.498 . 0 0 "[ . 1 . 2 ]" 1
41 1 17 LEU HA 1 18 VAL H 5.000 . 5.000 3.612 3.602 3.635 . 0 0 "[ . 1 . 2 ]" 1
42 1 18 VAL HA 1 19 SER H 5.000 . 5.000 3.651 3.617 3.664 . 0 0 "[ . 1 . 2 ]" 1
43 1 19 SER HA 1 20 GLY H 5.000 . 5.000 3.622 3.584 3.653 . 0 0 "[ . 1 . 2 ]" 1
44 1 20 GLY QA 1 21 GLU H 5.000 . 5.000 2.161 2.116 2.266 . 0 0 "[ . 1 . 2 ]" 1
45 1 21 GLU HA 1 22 ARG H 5.000 . 5.000 3.498 2.275 3.579 . 0 0 "[ . 1 . 2 ]" 1
46 1 22 ARG HA 1 23 GLY H 5.000 . 5.000 3.347 2.543 3.609 . 0 0 "[ . 1 . 2 ]" 1
47 1 23 GLY QA 1 24 PHE H 5.000 . 5.000 2.243 2.124 2.319 . 0 0 "[ . 1 . 2 ]" 1
48 1 24 PHE HA 1 25 PHE H 3.300 . 3.300 2.215 2.116 3.414 0.114 2 0 "[ . 1 . 2 ]" 1
49 1 25 PHE HA 1 26 TYR H 5.000 . 5.000 2.284 2.129 3.657 . 0 0 "[ . 1 . 2 ]" 1
50 1 26 TYR HA 1 27 THR H 3.300 . 3.300 2.722 2.133 3.492 0.192 17 0 "[ . 1 . 2 ]" 1
51 1 28 PRO HA 1 29 LYS H 3.300 . 3.300 2.249 2.148 3.414 0.114 2 0 "[ . 1 . 2 ]" 1
52 1 29 LYS HA 1 30 ALA H 5.000 . 5.000 2.791 2.118 3.662 . 0 0 "[ . 1 . 2 ]" 1
53 1 10 HIS HA 1 13 GLU H 5.000 . 5.000 3.899 3.720 4.089 . 0 0 "[ . 1 . 2 ]" 1
54 1 11 LEU HA 1 14 ALA H 5.000 . 5.000 3.940 3.762 4.299 . 0 0 "[ . 1 . 2 ]" 1
55 1 12 VAL HA 1 15 LEU H 5.000 . 5.000 3.989 3.821 4.289 . 0 0 "[ . 1 . 2 ]" 1
56 1 13 GLU HA 1 16 TYR H 5.000 . 5.000 4.231 4.157 4.309 . 0 0 "[ . 1 . 2 ]" 1
57 1 12 VAL HA 1 16 TYR H 5.000 . 5.000 5.093 5.012 5.232 0.232 6 0 "[ . 1 . 2 ]" 1
58 1 11 LEU HA 1 15 LEU H 5.000 . 5.000 5.036 5.009 5.104 0.104 5 0 "[ . 1 . 2 ]" 1
59 1 15 LEU HA 1 19 SER H 5.000 . 5.000 3.777 3.179 3.994 . 0 0 "[ . 1 . 2 ]" 1
60 1 1 PHE QB 1 2 VAL H 5.000 . 5.000 3.152 2.475 4.028 . 0 0 "[ . 1 . 2 ]" 1
61 1 2 VAL HB 1 3 ASN H 5.000 . 5.000 4.011 2.318 4.529 . 0 0 "[ . 1 . 2 ]" 1
62 1 3 ASN QB 1 4 GLN H 5.000 . 5.000 3.390 2.332 3.882 . 0 0 "[ . 1 . 2 ]" 1
63 1 5 HIS QB 1 6 LEU H 5.000 . 5.000 3.396 2.482 3.997 . 0 0 "[ . 1 . 2 ]" 1
64 1 7 SER QB 1 8 GLY H 5.000 . 5.000 3.220 2.561 3.806 . 0 0 "[ . 1 . 2 ]" 1
65 1 9 SER QB 1 10 HIS H 5.000 . 5.000 3.145 2.809 3.697 . 0 0 "[ . 1 . 2 ]" 1
66 1 10 HIS QB 1 11 LEU H 5.000 . 5.000 2.855 2.572 3.524 . 0 0 "[ . 1 . 2 ]" 1
67 1 11 LEU QB 1 12 VAL H 5.000 . 5.000 2.471 2.371 2.753 . 0 0 "[ . 1 . 2 ]" 1
68 1 14 ALA MB 1 15 LEU H 5.000 . 5.000 2.405 2.104 2.518 . 0 0 "[ . 1 . 2 ]" 1
69 1 15 LEU QB 1 16 TYR H 5.000 . 5.000 3.415 3.210 3.520 . 0 0 "[ . 1 . 2 ]" 1
70 1 16 TYR QB 1 17 LEU H 5.000 . 5.000 3.510 3.437 3.703 . 0 0 "[ . 1 . 2 ]" 1
71 1 17 LEU QB 1 18 VAL H 5.000 . 5.000 2.548 2.483 2.614 . 0 0 "[ . 1 . 2 ]" 1
72 1 18 VAL HB 1 19 SER H 5.000 . 5.000 2.736 2.623 3.504 . 0 0 "[ . 1 . 2 ]" 1
73 1 19 SER QB 1 20 GLY H 5.000 . 5.000 2.865 2.604 3.600 . 0 0 "[ . 1 . 2 ]" 1
74 1 21 GLU QB 1 22 ARG H 5.000 . 5.000 2.945 2.705 3.879 . 0 0 "[ . 1 . 2 ]" 1
75 1 22 ARG QB 1 23 GLY H 5.000 . 5.000 3.290 2.834 4.097 . 0 0 "[ . 1 . 2 ]" 1
76 1 26 TYR QB 1 27 THR H 5.000 . 5.000 3.175 2.303 4.050 . 0 0 "[ . 1 . 2 ]" 1
77 1 11 LEU HG 1 12 VAL H 5.000 . 5.000 3.079 2.545 3.695 . 0 0 "[ . 1 . 2 ]" 1
78 1 12 VAL QG 1 13 GLU H 5.000 . 5.000 3.424 2.810 3.762 . 0 0 "[ . 1 . 2 ]" 1
79 1 15 LEU HG 1 16 TYR H 5.000 . 5.000 4.339 3.152 4.458 . 0 0 "[ . 1 . 2 ]" 1
80 1 17 LEU HG 1 18 VAL H 5.000 . 5.000 4.789 4.655 5.041 0.041 15 0 "[ . 1 . 2 ]" 1
81 1 18 VAL QG 1 19 SER H 5.000 . 5.000 3.204 2.083 3.321 . 0 0 "[ . 1 . 2 ]" 1
82 1 15 LEU QD 1 16 TYR H 5.000 . 5.000 1.894 1.688 1.973 . 0 0 "[ . 1 . 2 ]" 1
83 1 9 SER HA 1 12 VAL HB 5.000 . 5.000 3.932 3.274 5.073 0.073 5 0 "[ . 1 . 2 ]" 1
84 1 10 HIS HA 1 13 GLU QB 5.000 . 5.000 3.242 3.088 3.488 . 0 0 "[ . 1 . 2 ]" 1
85 1 11 LEU HA 1 14 ALA MB 5.000 . 5.000 2.983 2.781 3.130 . 0 0 "[ . 1 . 2 ]" 1
86 1 12 VAL HA 1 15 LEU QB 5.000 . 5.000 4.810 4.655 4.844 . 0 0 "[ . 1 . 2 ]" 1
87 1 13 GLU HA 1 16 TYR QB 5.000 . 5.000 3.408 3.201 4.322 . 0 0 "[ . 1 . 2 ]" 1
88 1 14 ALA HA 1 17 LEU QB 5.000 . 5.000 4.482 4.250 4.571 . 0 0 "[ . 1 . 2 ]" 1
89 1 15 LEU HA 1 18 VAL HB 5.000 . 5.000 4.190 3.620 5.078 0.078 17 0 "[ . 1 . 2 ]" 1
90 1 16 TYR HA 1 19 SER QB 5.000 . 5.000 4.134 3.584 4.564 . 0 0 "[ . 1 . 2 ]" 1
91 1 9 SER HA 1 12 VAL QG 5.000 . 5.000 3.262 2.345 3.798 . 0 0 "[ . 1 . 2 ]" 1
92 1 13 GLU HA 1 15 LEU QD 5.000 . 5.000 3.625 3.342 3.709 . 0 0 "[ . 1 . 2 ]" 1
93 1 13 GLU HA 1 16 TYR QD 5.000 . 5.000 3.536 2.128 3.946 . 0 0 "[ . 1 . 2 ]" 1
94 1 15 LEU HA 1 16 TYR QD 5.000 . 5.000 3.992 3.739 5.440 0.440 15 0 "[ . 1 . 2 ]" 1
95 1 27 THR HA 1 28 PRO QD 3.300 . 3.300 2.264 2.174 2.315 . 0 0 "[ . 1 . 2 ]" 1
96 1 13 GLU QB 1 16 TYR QD 5.000 . 5.000 4.036 3.673 4.136 . 0 0 "[ . 1 . 2 ]" 1
97 1 14 ALA MB 1 15 LEU QD 5.000 . 5.000 2.695 2.650 3.271 . 0 0 "[ . 1 . 2 ]" 1
98 1 15 LEU QD 1 16 TYR QB 5.000 . 5.000 2.658 2.322 2.724 . 0 0 "[ . 1 . 2 ]" 1
99 1 27 THR HG1 1 28 PRO QD 5.000 . 5.000 3.263 2.852 3.652 . 0 0 "[ . 1 . 2 ]" 1
100 1 11 LEU HG 1 12 VAL QG 5.000 . 5.000 3.419 3.242 3.943 . 0 0 "[ . 1 . 2 ]" 1
101 1 16 TYR QD 1 17 LEU QD 5.000 . 5.000 3.153 2.471 3.276 . 0 0 "[ . 1 . 2 ]" 1
102 1 16 TYR QE 1 17 LEU QD 5.000 . 5.000 2.549 2.330 2.878 . 0 0 "[ . 1 . 2 ]" 1
103 1 2 VAL HA 1 2 VAL QG 3.300 . 3.300 2.301 2.263 2.322 . 0 0 "[ . 1 . 2 ]" 1
104 1 4 GLN H 1 4 GLN QG 5.000 . 5.000 3.593 2.389 4.324 . 0 0 "[ . 1 . 2 ]" 1
105 1 6 LEU H 1 6 LEU HG 5.000 . 5.000 3.530 2.331 4.957 . 0 0 "[ . 1 . 2 ]" 1
106 1 11 LEU H 1 11 LEU HG 5.000 . 5.000 4.472 4.291 4.539 . 0 0 "[ . 1 . 2 ]" 1
107 1 11 LEU H 1 11 LEU QD 5.000 . 5.000 3.863 3.850 3.871 . 0 0 "[ . 1 . 2 ]" 1
108 1 12 VAL HA 1 12 VAL QG 3.300 . 3.300 2.338 2.313 2.350 . 0 0 "[ . 1 . 2 ]" 1
109 1 13 GLU H 1 13 GLU QG 5.000 . 5.000 2.932 2.620 3.764 . 0 0 "[ . 1 . 2 ]" 1
110 1 13 GLU HA 1 13 GLU QG 5.000 . 3.300 2.584 2.474 2.931 . 0 0 "[ . 1 . 2 ]" 1
111 1 14 ALA H 1 14 ALA MB 3.300 . 3.300 2.152 2.124 2.159 . 0 0 "[ . 1 . 2 ]" 1
112 1 15 LEU H 1 15 LEU HG 5.000 . 5.000 3.791 1.717 3.977 . 0 0 "[ . 1 . 2 ]" 1
113 1 15 LEU H 1 15 LEU QD 5.000 . 5.000 1.738 1.658 2.469 . 0 0 "[ . 1 . 2 ]" 1
114 1 16 TYR H 1 16 TYR QB 3.300 . 3.300 1.987 1.917 2.284 . 0 0 "[ . 1 . 2 ]" 1
115 1 17 LEU H 1 17 LEU HG 5.000 . 5.000 4.272 2.663 4.552 . 0 0 "[ . 1 . 2 ]" 1
116 1 17 LEU H 1 17 LEU QD 5.000 . 5.000 3.319 2.075 3.434 . 0 0 "[ . 1 . 2 ]" 1
117 1 18 VAL HA 1 18 VAL QG 3.300 . 3.300 2.294 2.288 2.321 . 0 0 "[ . 1 . 2 ]" 1
118 1 21 GLU H 1 21 GLU QG 5.000 . 5.000 3.071 2.409 4.165 . 0 0 "[ . 1 . 2 ]" 1
119 1 22 ARG H 1 22 ARG QG 5.000 . 5.000 3.208 2.376 4.521 . 0 0 "[ . 1 . 2 ]" 1
120 1 22 ARG HA 1 22 ARG QD 5.000 . 5.000 3.780 2.512 4.482 . 0 0 "[ . 1 . 2 ]" 1
121 1 29 LYS H 1 29 LYS QG 5.000 . 5.000 3.813 2.969 4.457 . 0 0 "[ . 1 . 2 ]" 1
122 1 11 LEU QD 1 26 TYR QE 6.000 . 6.000 3.259 2.209 3.943 . 0 0 "[ . 1 . 2 ]" 1
123 1 15 LEU QD 1 24 PHE QE 6.000 . 6.000 2.623 2.117 3.434 . 0 0 "[ . 1 . 2 ]" 1
124 1 15 LEU QD 1 24 PHE HZ 6.000 . 6.000 3.618 2.579 4.292 . 0 0 "[ . 1 . 2 ]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 4
_Distance_constraint_stats_list.Viol_count 73
_Distance_constraint_stats_list.Viol_total 87.617
_Distance_constraint_stats_list.Viol_max 0.151
_Distance_constraint_stats_list.Viol_rms 0.0442
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0497
_Distance_constraint_stats_list.Viol_average_violations_only 0.0572
_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 9 SER 0.083 0.021 21 0 "[ . 1 . 2 ]"
1 10 HIS 2.109 0.151 13 0 "[ . 1 . 2 ]"
1 13 GLU 0.083 0.021 21 0 "[ . 1 . 2 ]"
1 14 ALA 2.109 0.151 13 0 "[ . 1 . 2 ]"
1 15 LEU 0.490 0.041 2 0 "[ . 1 . 2 ]"
1 19 SER 0.490 0.041 2 0 "[ . 1 . 2 ]"
1 20 GLY 1.491 0.147 1 0 "[ . 1 . 2 ]"
1 23 GLY 1.491 0.147 1 0 "[ . 1 . 2 ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 9 SER O 1 13 GLU H . . 2.200 2.165 1.949 2.221 0.021 21 0 "[ . 1 . 2 ]" 2
2 1 10 HIS O 1 14 ALA H . . 2.200 2.300 2.235 2.351 0.151 13 0 "[ . 1 . 2 ]" 2
3 1 15 LEU O 1 19 SER H . . 2.200 2.213 1.985 2.241 0.041 2 0 "[ . 1 . 2 ]" 2
4 1 20 GLY O 1 23 GLY H . . 2.200 2.271 2.243 2.347 0.147 1 0 "[ . 1 . 2 ]" 2
stop_
save_
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