NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
372319 |
1d9l   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1d9l
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 139
_Distance_constraint_stats_list.Viol_count 317
_Distance_constraint_stats_list.Viol_total 682.828
_Distance_constraint_stats_list.Viol_max 0.246
_Distance_constraint_stats_list.Viol_rms 0.0414
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0123
_Distance_constraint_stats_list.Viol_average_violations_only 0.1077
_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 2 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 LYS 0.473 0.227 16 0 "[ . 1 . 2]"
1 4 LEU 1.659 0.227 16 0 "[ . 1 . 2]"
1 5 PHE 3.953 0.240 14 0 "[ . 1 . 2]"
1 6 LYS 4.713 0.240 14 0 "[ . 1 . 2]"
1 7 LYS 3.427 0.178 13 0 "[ . 1 . 2]"
1 8 ILE 6.899 0.246 7 0 "[ . 1 . 2]"
1 9 LYS 7.604 0.246 7 0 "[ . 1 . 2]"
1 10 PHE 6.728 0.222 16 0 "[ . 1 . 2]"
1 11 LEU 5.183 0.207 12 0 "[ . 1 . 2]"
1 12 HIS 6.879 0.237 12 0 "[ . 1 . 2]"
1 13 SER 6.939 0.237 12 0 "[ . 1 . 2]"
1 14 ALA 5.136 0.231 11 0 "[ . 1 . 2]"
1 15 LYS 3.624 0.231 11 0 "[ . 1 . 2]"
1 16 LYS 1.349 0.212 3 0 "[ . 1 . 2]"
1 17 PHE 0.758 0.133 9 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 3 LYS H 1 4 LEU H 4.000 . 5.000 3.490 1.880 4.582 . 0 0 "[ . 1 . 2]" 1
2 1 4 LEU H 1 5 PHE H 2.500 . 2.700 2.650 2.532 2.722 0.022 19 0 "[ . 1 . 2]" 1
3 1 7 LYS H 1 8 ILE H 2.500 . 2.700 2.124 1.817 2.276 . 0 0 "[ . 1 . 2]" 1
4 1 8 ILE H 1 9 LYS H 3.000 . 3.300 2.424 2.300 2.748 . 0 0 "[ . 1 . 2]" 1
5 1 9 LYS H 1 10 PHE H 3.000 . 3.300 2.581 2.340 2.875 . 0 0 "[ . 1 . 2]" 1
6 1 10 PHE H 1 11 LEU H 2.500 . 2.700 2.427 2.222 2.600 . 0 0 "[ . 1 . 2]" 1
7 1 11 LEU H 1 12 HIS H 2.500 . 2.700 2.507 2.282 2.654 . 0 0 "[ . 1 . 2]" 1
8 1 12 HIS H 1 13 SER H 2.500 . 2.700 2.077 1.891 2.377 . 0 0 "[ . 1 . 2]" 1
9 1 14 ALA H 1 15 LYS H 3.000 . 3.300 2.550 2.326 3.010 . 0 0 "[ . 1 . 2]" 1
10 1 3 LYS HA 1 4 LEU H 3.000 . 3.300 2.781 2.204 3.527 0.227 16 0 "[ . 1 . 2]" 1
11 1 4 LEU HA 1 5 PHE H 3.000 . 3.300 3.273 3.165 3.409 0.109 16 0 "[ . 1 . 2]" 1
12 1 5 PHE HA 1 6 LYS H 3.000 . 3.300 3.460 3.354 3.540 0.240 14 0 "[ . 1 . 2]" 1
13 1 6 LYS HA 1 7 LYS H 3.000 . 3.300 3.354 3.159 3.412 0.112 18 0 "[ . 1 . 2]" 1
14 1 7 LYS HA 1 8 ILE H 3.000 . 3.300 3.409 3.353 3.478 0.178 13 0 "[ . 1 . 2]" 1
15 1 8 ILE HA 1 9 LYS H 3.000 . 3.300 3.488 3.409 3.546 0.246 7 0 "[ . 1 . 2]" 1
16 1 9 LYS HA 1 10 PHE H 3.000 . 3.300 3.488 3.427 3.522 0.222 16 0 "[ . 1 . 2]" 1
17 1 10 PHE HA 1 11 LEU H 3.000 . 3.300 3.434 3.380 3.507 0.207 12 0 "[ . 1 . 2]" 1
18 1 11 LEU HA 1 12 HIS H 3.000 . 3.300 3.342 3.180 3.438 0.138 1 0 "[ . 1 . 2]" 1
19 1 12 HIS HA 1 13 SER H 3.000 . 3.300 3.493 3.454 3.537 0.237 12 0 "[ . 1 . 2]" 1
20 1 13 SER HA 1 14 ALA H 3.000 . 3.300 3.441 3.344 3.526 0.226 14 0 "[ . 1 . 2]" 1
21 1 14 ALA HA 1 15 LYS H 3.000 . 3.300 3.387 3.078 3.531 0.231 11 0 "[ . 1 . 2]" 1
22 1 15 LYS HA 1 16 LYS H 3.000 . 3.300 2.950 2.260 3.512 0.212 3 0 "[ . 1 . 2]" 1
23 1 16 LYS HA 1 17 PHE H 3.000 . 3.300 2.619 2.226 3.433 0.133 14 0 "[ . 1 . 2]" 1
24 1 2 TRP QB 1 3 LYS H 4.000 . 6.000 2.734 1.807 4.013 . 0 0 "[ . 1 . 2]" 1
25 1 3 LYS QB 1 4 LEU H 3.000 . 4.300 3.091 1.802 4.006 . 0 0 "[ . 1 . 2]" 1
26 1 8 ILE HB 1 9 LYS H 3.000 . 3.300 2.634 2.100 3.094 . 0 0 "[ . 1 . 2]" 1
27 1 10 PHE QB 1 11 LEU H 3.000 . 4.300 2.935 2.545 3.203 . 0 0 "[ . 1 . 2]" 1
28 1 11 LEU QB 1 12 HIS H 4.000 . 6.000 3.230 2.873 3.527 . 0 0 "[ . 1 . 2]" 1
29 1 12 HIS HB2 1 13 SER H 3.000 . 3.300 2.886 2.367 3.156 . 0 0 "[ . 1 . 2]" 1
30 1 12 HIS HB3 1 13 SER H 3.000 . 3.300 3.188 2.757 3.382 0.082 1 0 "[ . 1 . 2]" 1
31 1 13 SER QB 1 14 ALA H 3.000 . 4.300 3.073 2.511 3.586 . 0 0 "[ . 1 . 2]" 1
32 1 15 LYS QB 1 16 LYS H 2.500 . 3.700 2.649 1.792 3.368 0.008 6 0 "[ . 1 . 2]" 1
33 1 2 TRP HD1 1 3 LYS QB 4.000 . 6.000 4.094 2.069 5.270 . 0 0 "[ . 1 . 2]" 1
34 1 2 TRP HD1 1 3 LYS H 4.000 . 5.000 3.068 1.839 4.728 . 0 0 "[ . 1 . 2]" 1
35 1 4 LEU HG 1 5 PHE H 4.000 . 5.000 4.137 2.376 4.989 . 0 0 "[ . 1 . 2]" 1
36 1 4 LEU MD1 1 5 PHE H 4.000 . 6.500 4.568 3.747 5.146 . 0 0 "[ . 1 . 2]" 1
37 1 4 LEU MD2 1 5 PHE H 4.000 . 6.500 4.781 3.701 5.414 . 0 0 "[ . 1 . 2]" 1
38 1 4 LEU HA 1 5 PHE QD 4.000 . 7.000 6.010 4.515 6.487 . 0 0 "[ . 1 . 2]" 1
39 1 6 LYS QG 1 7 LYS HA 4.000 . 6.000 3.749 3.237 5.360 . 0 0 "[ . 1 . 2]" 1
40 1 8 ILE MG 1 9 LYS H 3.000 . 4.800 3.392 2.551 3.924 . 0 0 "[ . 1 . 2]" 1
41 1 8 ILE HB 1 9 LYS HA 4.000 . 5.000 4.390 4.131 4.703 . 0 0 "[ . 1 . 2]" 1
42 1 11 LEU HG 1 12 HIS H 4.000 . 5.000 4.855 4.656 5.056 0.056 13 0 "[ . 1 . 2]" 1
43 1 11 LEU HA 1 12 HIS HD2 4.000 . 5.000 4.943 4.536 5.045 0.045 11 0 "[ . 1 . 2]" 1
44 1 7 LYS H 1 9 LYS H 4.000 . 5.000 3.994 3.243 4.554 . 0 0 "[ . 1 . 2]" 1
45 1 9 LYS H 1 11 LEU H 4.000 . 5.000 3.856 3.525 4.189 . 0 0 "[ . 1 . 2]" 1
46 1 10 PHE H 1 12 HIS H 4.000 . 5.000 4.027 3.556 4.415 . 0 0 "[ . 1 . 2]" 1
47 1 4 LEU HA 1 6 LYS H 4.000 . 5.000 3.612 3.177 4.505 . 0 0 "[ . 1 . 2]" 1
48 1 5 PHE HA 1 7 LYS H 4.000 . 5.000 3.578 3.401 3.894 . 0 0 "[ . 1 . 2]" 1
49 1 6 LYS HA 1 8 ILE H 4.000 . 5.000 4.003 3.737 4.465 . 0 0 "[ . 1 . 2]" 1
50 1 7 LYS HA 1 9 LYS H 4.000 . 5.000 4.337 3.906 5.021 0.021 5 0 "[ . 1 . 2]" 1
51 1 8 ILE HA 1 10 PHE H 4.000 . 5.000 4.195 3.817 4.579 . 0 0 "[ . 1 . 2]" 1
52 1 9 LYS HA 1 11 LEU H 4.000 . 5.000 3.971 3.518 4.634 . 0 0 "[ . 1 . 2]" 1
53 1 11 LEU HA 1 13 SER H 4.000 . 5.000 4.579 4.135 4.987 . 0 0 "[ . 1 . 2]" 1
54 1 12 HIS HA 1 14 ALA H 4.000 . 5.000 4.203 3.790 4.824 . 0 0 "[ . 1 . 2]" 1
55 1 13 SER HA 1 15 LYS H 4.000 . 5.000 3.945 3.445 4.771 . 0 0 "[ . 1 . 2]" 1
56 1 4 LEU HA 1 7 LYS H 4.000 . 5.000 3.660 3.109 4.258 . 0 0 "[ . 1 . 2]" 1
57 1 5 PHE HA 1 8 ILE H 4.000 . 5.000 3.361 3.139 3.710 . 0 0 "[ . 1 . 2]" 1
58 1 6 LYS HA 1 9 LYS H 4.000 . 5.000 3.913 3.651 4.240 . 0 0 "[ . 1 . 2]" 1
59 1 7 LYS HA 1 10 PHE H 4.000 . 5.000 3.589 3.239 3.935 . 0 0 "[ . 1 . 2]" 1
60 1 8 ILE HA 1 11 LEU H 3.000 . 3.300 3.317 3.134 3.428 0.128 8 0 "[ . 1 . 2]" 1
61 1 9 LYS HA 1 12 HIS H 4.000 . 5.000 3.795 3.448 4.442 . 0 0 "[ . 1 . 2]" 1
62 1 10 PHE HA 1 13 SER H 4.000 . 5.000 3.360 3.009 3.743 . 0 0 "[ . 1 . 2]" 1
63 1 11 LEU HA 1 14 ALA H 4.000 . 5.000 3.898 3.302 4.472 . 0 0 "[ . 1 . 2]" 1
64 1 12 HIS HA 1 15 LYS H 4.000 . 5.000 3.984 3.210 4.478 . 0 0 "[ . 1 . 2]" 1
65 1 4 LEU HA 1 7 LYS QB 3.000 . 4.300 3.179 1.860 3.782 . 0 0 "[ . 1 . 2]" 1
66 1 5 PHE HA 1 8 ILE HB 3.000 . 3.300 3.115 2.749 3.380 0.080 5 0 "[ . 1 . 2]" 1
67 1 6 LYS HA 1 9 LYS QB 4.000 . 5.000 3.653 2.944 4.503 . 0 0 "[ . 1 . 2]" 1
68 1 7 LYS HA 1 10 PHE QB 4.000 . 5.000 2.872 2.313 3.610 . 0 0 "[ . 1 . 2]" 1
69 1 8 ILE HA 1 11 LEU QB 3.000 . 4.300 2.365 1.912 2.931 . 0 0 "[ . 1 . 2]" 1
70 1 9 LYS HA 1 12 HIS HB3 4.000 . 5.000 4.444 3.821 4.913 . 0 0 "[ . 1 . 2]" 1
71 1 9 LYS HA 1 12 HIS HB2 4.000 . 5.000 3.042 2.551 3.581 . 0 0 "[ . 1 . 2]" 1
72 1 10 PHE HA 1 13 SER QB 4.000 . 5.000 3.161 2.339 3.934 . 0 0 "[ . 1 . 2]" 1
73 1 11 LEU HA 1 14 ALA MB 3.000 . 4.800 2.986 2.235 3.809 . 0 0 "[ . 1 . 2]" 1
74 1 12 HIS HA 1 15 LYS QB 4.000 . 5.000 3.508 2.479 4.399 . 0 0 "[ . 1 . 2]" 1
75 1 6 LYS HA 1 10 PHE H 4.000 . 5.000 4.947 4.603 5.071 0.071 11 0 "[ . 1 . 2]" 1
76 1 7 LYS HA 1 11 LEU H 4.000 . 5.000 4.652 4.095 4.954 . 0 0 "[ . 1 . 2]" 1
77 1 9 LYS HA 1 13 SER H 4.000 . 5.000 4.658 3.608 5.059 0.059 8 0 "[ . 1 . 2]" 1
78 1 10 PHE HA 1 14 ALA H 4.000 . 5.000 3.900 2.701 4.679 . 0 0 "[ . 1 . 2]" 1
79 1 11 LEU HA 1 15 LYS H 4.000 . 5.000 4.858 4.129 5.047 0.047 1 0 "[ . 1 . 2]" 1
80 1 5 PHE HA 1 8 ILE HG13 3.000 . 3.300 2.972 2.281 3.323 0.023 13 0 "[ . 1 . 2]" 1
81 1 7 LYS HA 1 10 PHE QD 4.000 . 7.000 4.168 3.423 5.059 . 0 0 "[ . 1 . 2]" 1
82 1 8 ILE MG 1 10 PHE H 4.000 . 6.500 4.871 4.323 5.379 . 0 0 "[ . 1 . 2]" 1
83 1 9 LYS QD 1 11 LEU H 3.000 . 4.300 3.958 3.849 4.036 . 0 0 "[ . 1 . 2]" 1
84 1 2 TRP QB 1 2 TRP HE3 3.000 . 4.300 2.651 2.450 3.205 . 0 0 "[ . 1 . 2]" 1
85 1 2 TRP QB 1 2 TRP HD1 3.000 . 4.300 2.843 2.475 3.189 . 0 0 "[ . 1 . 2]" 1
86 1 3 LYS H 1 3 LYS QB 3.000 . 4.300 2.506 1.932 3.294 . 0 0 "[ . 1 . 2]" 1
87 1 3 LYS H 1 3 LYS QG 4.000 . 6.000 3.457 1.861 4.268 . 0 0 "[ . 1 . 2]" 1
88 1 4 LEU H 1 4 LEU QB 3.000 . 4.300 2.342 1.983 2.613 . 0 0 "[ . 1 . 2]" 1
89 1 4 LEU H 1 4 LEU HG 3.000 . 3.300 2.435 1.843 3.303 0.003 5 0 "[ . 1 . 2]" 1
90 1 4 LEU H 1 4 LEU MD2 4.000 . 6.500 3.394 1.927 4.233 . 0 0 "[ . 1 . 2]" 1
91 1 4 LEU H 1 4 LEU MD1 4.000 . 6.500 3.043 1.973 3.839 . 0 0 "[ . 1 . 2]" 1
92 1 4 LEU HA 1 4 LEU MD2 4.000 . 6.500 2.935 1.907 3.932 . 0 0 "[ . 1 . 2]" 1
93 1 4 LEU HA 1 4 LEU MD1 4.000 . 6.500 3.740 3.202 3.965 . 0 0 "[ . 1 . 2]" 1
94 1 4 LEU HA 1 4 LEU HG 3.000 . 3.300 2.768 2.133 3.461 0.161 19 0 "[ . 1 . 2]" 1
95 1 5 PHE H 1 5 PHE HB2 3.000 . 3.300 2.296 1.936 3.384 0.084 19 0 "[ . 1 . 2]" 1
96 1 5 PHE H 1 5 PHE HB3 3.000 . 3.300 2.789 1.988 3.420 0.120 11 0 "[ . 1 . 2]" 1
97 1 5 PHE HA 1 5 PHE QD 3.000 . 5.300 2.670 1.868 3.636 . 0 0 "[ . 1 . 2]" 1
98 1 5 PHE H 1 5 PHE QD 3.000 . 5.300 3.635 2.042 4.323 . 0 0 "[ . 1 . 2]" 1
99 1 6 LYS H 1 6 LYS QB 3.000 . 4.300 2.415 1.942 2.628 . 0 0 "[ . 1 . 2]" 1
100 1 6 LYS H 1 6 LYS QG 2.500 . 3.700 2.135 1.803 3.394 . 0 0 "[ . 1 . 2]" 1
101 1 6 LYS HA 1 6 LYS QG 3.000 . 4.300 3.252 1.946 3.412 . 0 0 "[ . 1 . 2]" 1
102 1 6 LYS H 1 6 LYS QD 4.000 . 6.000 3.679 1.978 4.482 . 0 0 "[ . 1 . 2]" 1
103 1 7 LYS H 1 7 LYS QB 3.000 . 4.300 2.226 2.051 2.451 . 0 0 "[ . 1 . 2]" 1
104 1 8 ILE H 1 8 ILE HB 3.000 . 3.300 2.336 2.094 2.505 . 0 0 "[ . 1 . 2]" 1
105 1 8 ILE H 1 8 ILE HG12 4.000 . 5.000 3.072 1.948 3.969 . 0 0 "[ . 1 . 2]" 1
106 1 8 ILE H 1 8 ILE HG13 4.000 . 5.000 2.756 1.949 3.690 . 0 0 "[ . 1 . 2]" 1
107 1 8 ILE H 1 8 ILE MG 3.000 . 4.800 3.695 3.552 3.746 . 0 0 "[ . 1 . 2]" 1
108 1 8 ILE HA 1 8 ILE MG 3.000 . 4.800 2.389 2.190 2.659 . 0 0 "[ . 1 . 2]" 1
109 1 8 ILE HA 1 8 ILE HG13 4.000 . 5.000 3.227 2.719 3.806 . 0 0 "[ . 1 . 2]" 1
110 1 8 ILE HA 1 8 ILE HG12 4.000 . 5.000 2.663 2.300 3.199 . 0 0 "[ . 1 . 2]" 1
111 1 9 LYS H 1 9 LYS QB 2.500 . 3.700 2.166 1.919 2.471 . 0 0 "[ . 1 . 2]" 1
112 1 9 LYS H 1 9 LYS QG 3.000 . 4.300 3.175 1.809 3.983 . 0 0 "[ . 1 . 2]" 1
113 1 9 LYS HA 1 9 LYS QG 3.000 . 4.300 3.030 2.466 3.452 . 0 0 "[ . 1 . 2]" 1
114 1 9 LYS H 1 9 LYS QD 4.000 . 6.000 3.287 2.201 4.107 . 0 0 "[ . 1 . 2]" 1
115 1 10 PHE H 1 10 PHE QB 2.500 . 3.700 2.062 1.935 2.230 . 0 0 "[ . 1 . 2]" 1
116 1 10 PHE HA 1 10 PHE QD 3.000 . 5.300 2.581 1.851 3.357 . 0 0 "[ . 1 . 2]" 1
117 1 10 PHE H 1 10 PHE QD 3.000 . 5.300 3.836 3.351 4.172 . 0 0 "[ . 1 . 2]" 1
118 1 11 LEU H 1 11 LEU QB 3.000 . 4.300 2.071 1.961 2.188 . 0 0 "[ . 1 . 2]" 1
119 1 11 LEU H 1 11 LEU HG 3.000 . 3.300 2.959 2.537 3.338 0.038 11 0 "[ . 1 . 2]" 1
120 1 11 LEU H 1 11 LEU MD2 3.000 . 4.800 3.928 3.553 4.147 . 0 0 "[ . 1 . 2]" 1
121 1 11 LEU H 1 11 LEU MD1 4.000 . 6.500 3.636 2.544 3.997 . 0 0 "[ . 1 . 2]" 1
122 1 11 LEU HA 1 11 LEU MD1 3.000 . 4.800 3.718 3.494 3.782 . 0 0 "[ . 1 . 2]" 1
123 1 11 LEU HA 1 11 LEU HG 3.000 . 3.300 2.595 2.085 2.965 . 0 0 "[ . 1 . 2]" 1
124 1 12 HIS H 1 12 HIS HB2 3.000 . 3.300 2.165 2.016 2.390 . 0 0 "[ . 1 . 2]" 1
125 1 12 HIS H 1 12 HIS HB3 3.000 . 3.300 3.369 3.325 3.461 0.161 12 0 "[ . 1 . 2]" 1
126 1 12 HIS HA 1 12 HIS HD2 3.000 . 3.300 2.775 2.152 3.215 . 0 0 "[ . 1 . 2]" 1
127 1 13 SER H 1 13 SER QB 3.000 . 4.300 2.221 1.962 2.864 . 0 0 "[ . 1 . 2]" 1
128 1 14 ALA H 1 14 ALA MB 2.500 . 4.200 2.077 1.930 2.207 . 0 0 "[ . 1 . 2]" 1
129 1 15 LYS H 1 15 LYS QB 3.000 . 4.300 2.140 1.965 2.467 . 0 0 "[ . 1 . 2]" 1
130 1 15 LYS H 1 15 LYS QG 3.000 . 4.300 2.899 1.969 3.963 . 0 0 "[ . 1 . 2]" 1
131 1 15 LYS HA 1 15 LYS QD 4.000 . 6.000 3.353 1.900 4.510 . 0 0 "[ . 1 . 2]" 1
132 1 15 LYS H 1 15 LYS QD 3.000 . 4.300 3.521 1.903 4.006 . 0 0 "[ . 1 . 2]" 1
133 1 16 LYS H 1 16 LYS HG2 4.000 . 5.000 3.262 1.932 4.176 . 0 0 "[ . 1 . 2]" 1
134 1 16 LYS H 1 16 LYS QB 3.000 . 4.300 2.218 1.953 2.484 . 0 0 "[ . 1 . 2]" 1
135 1 16 LYS HA 1 16 LYS HG2 4.000 . 6.000 2.744 1.979 4.193 . 0 0 "[ . 1 . 2]" 1
136 1 16 LYS H 1 16 LYS HG3 3.000 . 3.300 2.750 1.868 3.253 . 0 0 "[ . 1 . 2]" 1
137 1 17 PHE H 1 17 PHE HB2 3.000 . 3.300 2.708 2.140 3.433 0.133 9 0 "[ . 1 . 2]" 1
138 1 17 PHE H 1 17 PHE HB3 2.500 . 2.700 2.539 2.011 2.781 0.081 14 0 "[ . 1 . 2]" 1
139 1 17 PHE HA 1 17 PHE QD 3.000 . 5.300 2.690 1.836 3.595 . 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 2
_Distance_constraint_stats_list.Viol_count 13
_Distance_constraint_stats_list.Viol_total 8.411
_Distance_constraint_stats_list.Viol_max 0.061
_Distance_constraint_stats_list.Viol_rms 0.0188
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0105
_Distance_constraint_stats_list.Viol_average_violations_only 0.0323
_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 10 PHE 0.421 0.061 11 0 "[ . 1 . 2]"
1 14 ALA 0.421 0.061 11 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 10 PHE O 1 14 ALA N 3.300 2.500 3.500 3.187 2.553 3.428 . 0 0 "[ . 1 . 2]" 2
2 1 10 PHE O 1 14 ALA H 2.300 . 2.500 2.434 1.706 2.561 0.061 11 0 "[ . 1 . 2]" 2
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