NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
372447 |
1d9p   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1d9p
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 143
_Distance_constraint_stats_list.Viol_count 234
_Distance_constraint_stats_list.Viol_total 385.389
_Distance_constraint_stats_list.Viol_max 0.237
_Distance_constraint_stats_list.Viol_rms 0.0311
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0067
_Distance_constraint_stats_list.Viol_average_violations_only 0.0823
_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 LYS 0.016 0.010 11 0 "[ . 1 . 2]"
1 2 LEU 0.026 0.010 11 0 "[ . 1 . 2]"
1 3 LYS 0.109 0.051 16 0 "[ . 1 . 2]"
1 4 LEU 0.245 0.068 16 0 "[ . 1 . 2]"
1 5 PHE 4.449 0.237 10 0 "[ . 1 . 2]"
1 6 LYS 4.242 0.237 10 0 "[ . 1 . 2]"
1 7 LYS 1.685 0.223 17 0 "[ . 1 . 2]"
1 8 ILE 2.408 0.223 17 0 "[ . 1 . 2]"
1 9 GLY 0.254 0.060 15 0 "[ . 1 . 2]"
1 10 ILE 0.209 0.044 9 0 "[ . 1 . 2]"
1 11 GLY 0.215 0.045 11 0 "[ . 1 . 2]"
1 12 LYS 0.021 0.015 4 0 "[ . 1 . 2]"
1 13 PHE 0.612 0.056 3 0 "[ . 1 . 2]"
1 14 LEU 0.584 0.056 3 0 "[ . 1 . 2]"
1 15 HIS 6.471 0.233 3 0 "[ . 1 . 2]"
1 16 SER 8.492 0.233 3 0 "[ . 1 . 2]"
1 17 ALA 3.269 0.231 15 0 "[ . 1 . 2]"
1 18 LYS 1.697 0.165 1 0 "[ . 1 . 2]"
1 19 LYS 1.637 0.165 1 0 "[ . 1 . 2]"
1 20 PHE 0.058 0.041 18 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 LEU H 1 3 LYS H 4.000 . 5.000 4.129 3.004 4.698 . 0 0 "[ . 1 . 2]" 1
2 1 3 LYS H 1 4 LEU H 3.000 . 3.300 2.643 1.870 3.351 0.051 16 0 "[ . 1 . 2]" 1
3 1 4 LEU H 1 5 PHE H 3.000 . 3.300 2.760 1.860 3.368 0.068 16 0 "[ . 1 . 2]" 1
4 1 5 PHE H 1 6 LYS H 3.000 . 3.300 2.430 1.783 3.261 0.017 8 0 "[ . 1 . 2]" 1
5 1 6 LYS H 1 7 LYS H 3.000 . 3.300 2.657 2.359 2.953 . 0 0 "[ . 1 . 2]" 1
6 1 7 LYS H 1 8 ILE H 3.000 . 3.300 2.683 2.447 3.295 . 0 0 "[ . 1 . 2]" 1
7 1 8 ILE H 1 9 GLY H 3.000 . 3.300 2.435 2.029 2.879 . 0 0 "[ . 1 . 2]" 1
8 1 9 GLY H 1 10 ILE H 3.000 . 3.300 2.540 1.853 3.310 0.010 11 0 "[ . 1 . 2]" 1
9 1 10 ILE H 1 11 GLY H 3.000 . 3.300 2.587 1.870 3.344 0.044 9 0 "[ . 1 . 2]" 1
10 1 11 GLY H 1 12 LYS H 3.000 . 3.300 2.528 1.868 3.207 . 0 0 "[ . 1 . 2]" 1
11 1 12 LYS H 1 13 PHE H 3.000 . 3.300 2.728 2.436 3.015 . 0 0 "[ . 1 . 2]" 1
12 1 13 PHE H 1 14 LEU H 2.500 . 2.700 2.664 2.471 2.756 0.056 3 0 "[ . 1 . 2]" 1
13 1 14 LEU H 1 15 HIS H 4.000 . 5.000 2.629 2.296 3.011 . 0 0 "[ . 1 . 2]" 1
14 1 15 HIS H 1 16 SER H 4.000 . 5.000 2.802 2.484 3.077 . 0 0 "[ . 1 . 2]" 1
15 1 16 SER H 1 17 ALA H 4.000 . 5.000 2.776 2.654 3.102 . 0 0 "[ . 1 . 2]" 1
16 1 17 ALA H 1 18 LYS H 2.500 . 2.700 2.488 2.128 2.734 0.034 6 0 "[ . 1 . 2]" 1
17 1 18 LYS H 1 19 LYS H 4.000 . 5.000 2.514 2.327 2.699 . 0 0 "[ . 1 . 2]" 1
18 1 19 LYS H 1 20 PHE H 4.000 . 5.000 2.064 1.815 2.557 . 0 0 "[ . 1 . 2]" 1
19 1 1 LYS HA 1 2 LEU H 2.500 . 2.700 2.463 2.221 2.710 0.010 11 0 "[ . 1 . 2]" 1
20 1 2 LEU HA 1 3 LYS H 2.500 . 2.700 2.408 2.194 2.706 0.006 8 0 "[ . 1 . 2]" 1
21 1 3 LYS HA 1 4 LEU H 3.000 . 3.300 2.923 2.512 3.291 . 0 0 "[ . 1 . 2]" 1
22 1 4 LEU HA 1 5 PHE H 4.000 . 5.000 3.034 2.413 3.586 . 0 0 "[ . 1 . 2]" 1
23 1 5 PHE HA 1 6 LYS H 3.000 . 3.300 3.486 3.433 3.537 0.237 10 0 "[ . 1 . 2]" 1
24 1 6 LYS HA 1 7 LYS H 4.000 . 5.000 3.472 3.299 3.577 . 0 0 "[ . 1 . 2]" 1
25 1 7 LYS HA 1 8 ILE H 3.000 . 3.300 3.376 3.256 3.523 0.223 17 0 "[ . 1 . 2]" 1
26 1 8 ILE HA 1 9 GLY H 4.000 . 5.000 3.497 3.358 3.590 . 0 0 "[ . 1 . 2]" 1
27 1 9 GLY HA3 1 10 ILE H 4.000 . 5.000 3.202 2.658 3.590 . 0 0 "[ . 1 . 2]" 1
28 1 9 GLY HA2 1 10 ILE H 4.000 . 5.000 3.196 2.427 3.589 . 0 0 "[ . 1 . 2]" 1
29 1 10 ILE HA 1 11 GLY H 4.000 . 5.000 3.234 2.709 3.582 . 0 0 "[ . 1 . 2]" 1
30 1 11 GLY HA3 1 12 LYS H 3.000 . 3.300 2.763 2.506 3.079 . 0 0 "[ . 1 . 2]" 1
31 1 11 GLY HA2 1 12 LYS H 4.000 . 5.000 3.561 3.469 3.593 . 0 0 "[ . 1 . 2]" 1
32 1 12 LYS HA 1 13 PHE H 4.000 . 5.000 3.527 3.428 3.592 . 0 0 "[ . 1 . 2]" 1
33 1 13 PHE HA 1 14 LEU H 4.000 . 5.000 3.548 3.491 3.595 . 0 0 "[ . 1 . 2]" 1
34 1 14 LEU HA 1 15 HIS H 4.000 . 5.000 3.544 3.456 3.601 . 0 0 "[ . 1 . 2]" 1
35 1 15 HIS HA 1 16 SER H 3.000 . 3.300 3.525 3.505 3.533 0.233 3 0 "[ . 1 . 2]" 1
36 1 16 SER HA 1 17 ALA H 3.000 . 3.300 3.458 3.390 3.531 0.231 15 0 "[ . 1 . 2]" 1
37 1 17 ALA HA 1 18 LYS H 4.000 . 5.000 3.539 3.373 3.596 . 0 0 "[ . 1 . 2]" 1
38 1 18 LYS HA 1 19 LYS H 3.000 . 3.300 3.379 3.240 3.465 0.165 1 0 "[ . 1 . 2]" 1
39 1 19 LYS HA 1 20 PHE H 4.000 . 5.000 3.342 2.770 3.558 . 0 0 "[ . 1 . 2]" 1
40 1 2 LEU QB 1 3 LYS H 4.000 . 6.000 3.352 2.076 4.048 . 0 0 "[ . 1 . 2]" 1
41 1 2 LEU HG 1 3 LYS H 4.000 . 5.000 4.043 3.009 4.956 . 0 0 "[ . 1 . 2]" 1
42 1 3 LYS QB 1 4 LEU H 4.000 . 6.000 3.807 3.373 4.054 . 0 0 "[ . 1 . 2]" 1
43 1 4 LEU QB 1 5 PHE H 4.000 . 6.000 3.593 2.356 4.085 . 0 0 "[ . 1 . 2]" 1
44 1 4 LEU HG 1 5 PHE H 4.000 . 5.000 4.476 2.093 5.038 0.038 16 0 "[ . 1 . 2]" 1
45 1 4 LEU MD1 1 5 PHE H 4.000 . 6.500 4.667 3.733 5.432 . 0 0 "[ . 1 . 2]" 1
46 1 5 PHE HB3 1 6 LYS H 3.000 . 3.300 2.955 1.871 3.364 0.064 11 0 "[ . 1 . 2]" 1
47 1 5 PHE HB2 1 6 LYS H 3.000 . 3.300 3.008 1.867 3.367 0.067 4 0 "[ . 1 . 2]" 1
48 1 5 PHE QD 1 6 LYS H 4.000 . 7.000 4.425 3.737 4.750 . 0 0 "[ . 1 . 2]" 1
49 1 8 ILE HB 1 9 GLY H 3.000 . 3.300 2.817 2.024 3.332 0.032 11 0 "[ . 1 . 2]" 1
50 1 8 ILE HG13 1 9 GLY H 4.000 . 5.000 4.361 3.666 5.016 0.016 6 0 "[ . 1 . 2]" 1
51 1 8 ILE HG12 1 9 GLY H 4.000 . 5.000 4.686 3.772 5.060 0.060 15 0 "[ . 1 . 2]" 1
52 1 8 ILE MG 1 9 GLY H 4.000 . 6.500 3.683 3.237 4.183 . 0 0 "[ . 1 . 2]" 1
53 1 10 ILE HB 1 11 GLY H 4.000 . 5.000 3.431 2.377 4.322 . 0 0 "[ . 1 . 2]" 1
54 1 10 ILE MG 1 11 GLY H 4.000 . 6.500 3.847 3.129 4.232 . 0 0 "[ . 1 . 2]" 1
55 1 12 LYS QB 1 13 PHE H 3.000 . 4.300 2.909 2.347 3.583 . 0 0 "[ . 1 . 2]" 1
56 1 12 LYS QG 1 13 PHE H 4.000 . 6.000 3.801 1.854 4.648 . 0 0 "[ . 1 . 2]" 1
57 1 13 PHE HB3 1 14 LEU H 3.000 . 3.300 2.850 2.335 3.320 0.020 18 0 "[ . 1 . 2]" 1
58 1 13 PHE HB2 1 14 LEU H 3.000 . 3.300 3.224 2.761 3.346 0.046 8 0 "[ . 1 . 2]" 1
59 1 14 LEU QB 1 15 HIS H 4.000 . 6.000 2.611 2.184 3.075 . 0 0 "[ . 1 . 2]" 1
60 1 15 HIS HB3 1 16 SER H 3.000 . 3.300 2.059 1.839 2.473 . 0 0 "[ . 1 . 2]" 1
61 1 15 HIS HB2 1 16 SER H 3.000 . 3.300 3.335 3.245 3.373 0.073 10 0 "[ . 1 . 2]" 1
62 1 16 SER QB 1 17 ALA H 3.000 . 4.300 2.998 2.093 3.655 . 0 0 "[ . 1 . 2]" 1
63 1 17 ALA MB 1 18 LYS H 3.000 . 4.800 2.607 2.292 3.103 . 0 0 "[ . 1 . 2]" 1
64 1 18 LYS QB 1 19 LYS H 4.000 . 6.000 3.132 2.837 3.453 . 0 0 "[ . 1 . 2]" 1
65 1 19 LYS QB 1 20 PHE H 3.000 . 4.300 3.240 2.505 3.897 . 0 0 "[ . 1 . 2]" 1
66 1 2 LEU QB 1 4 LEU H 4.000 . 6.000 3.768 2.484 5.032 . 0 0 "[ . 1 . 2]" 1
67 1 2 LEU HA 1 4 LEU H 4.000 . 5.000 4.056 3.320 4.865 . 0 0 "[ . 1 . 2]" 1
68 1 3 LYS HA 1 5 PHE H 4.000 . 5.000 3.783 3.066 4.916 . 0 0 "[ . 1 . 2]" 1
69 1 7 LYS H 1 9 GLY H 4.000 . 5.000 4.365 3.483 5.012 0.012 10 0 "[ . 1 . 2]" 1
70 1 5 PHE HA 1 7 LYS H 4.000 . 5.000 3.907 3.388 4.528 . 0 0 "[ . 1 . 2]" 1
71 1 7 LYS HA 1 9 GLY H 4.000 . 5.000 4.193 3.521 5.022 0.022 17 0 "[ . 1 . 2]" 1
72 1 9 GLY H 1 11 GLY H 4.000 . 5.000 4.288 3.154 5.045 0.045 11 0 "[ . 1 . 2]" 1
73 1 9 GLY HA2 1 11 GLY H 4.000 . 5.000 3.854 3.045 4.589 . 0 0 "[ . 1 . 2]" 1
74 1 10 ILE HA 1 12 LYS H 4.000 . 5.000 4.525 3.637 5.015 0.015 4 0 "[ . 1 . 2]" 1
75 1 11 GLY H 1 13 PHE H 4.000 . 5.000 3.768 2.832 4.486 . 0 0 "[ . 1 . 2]" 1
76 1 11 GLY HA3 1 13 PHE H 4.000 . 5.000 4.497 4.166 4.963 . 0 0 "[ . 1 . 2]" 1
77 1 11 GLY HA2 1 13 PHE H 4.000 . 5.000 4.160 3.591 4.703 . 0 0 "[ . 1 . 2]" 1
78 1 17 ALA H 1 19 LYS H 4.000 . 5.000 3.783 3.511 4.361 . 0 0 "[ . 1 . 2]" 1
79 1 4 LEU HA 1 7 LYS H 4.000 . 5.000 3.948 2.946 4.835 . 0 0 "[ . 1 . 2]" 1
80 1 5 PHE HA 1 8 ILE H 4.000 . 5.000 4.051 3.611 4.567 . 0 0 "[ . 1 . 2]" 1
81 1 5 PHE HA 1 8 ILE HB 4.000 . 5.000 4.300 2.793 5.042 0.042 5 0 "[ . 1 . 2]" 1
82 1 10 ILE HA 1 13 PHE H 4.000 . 5.000 3.756 3.172 4.721 . 0 0 "[ . 1 . 2]" 1
83 1 10 ILE HA 1 13 PHE HB3 4.000 . 5.000 4.197 2.729 5.032 0.032 13 0 "[ . 1 . 2]" 1
84 1 10 ILE HA 1 13 PHE HB2 4.000 . 5.000 3.177 2.078 4.551 . 0 0 "[ . 1 . 2]" 1
85 1 11 GLY HA3 1 14 LEU H 4.000 . 5.000 4.759 4.331 5.033 0.033 9 0 "[ . 1 . 2]" 1
86 1 11 GLY HA3 1 14 LEU QB 4.000 . 6.000 4.485 3.941 4.953 . 0 0 "[ . 1 . 2]" 1
87 1 12 LYS HA 1 15 HIS H 4.000 . 5.000 3.490 2.908 4.311 . 0 0 "[ . 1 . 2]" 1
88 1 12 LYS HA 1 15 HIS HB2 4.000 . 5.000 3.138 2.171 4.318 . 0 0 "[ . 1 . 2]" 1
89 1 12 LYS HA 1 15 HIS HB3 4.000 . 5.000 3.201 2.305 4.569 . 0 0 "[ . 1 . 2]" 1
90 1 13 PHE HA 1 16 SER HB2 4.000 . 5.000 4.067 2.846 5.052 0.052 19 0 "[ . 1 . 2]" 1
91 1 13 PHE HA 1 16 SER HB3 4.000 . 5.000 3.924 2.768 4.993 . 0 0 "[ . 1 . 2]" 1
92 1 13 PHE HA 1 16 SER H 4.000 . 5.000 3.978 3.669 4.572 . 0 0 "[ . 1 . 2]" 1
93 1 15 HIS HA 1 18 LYS H 4.000 . 5.000 3.360 2.958 3.754 . 0 0 "[ . 1 . 2]" 1
94 1 15 HIS HA 1 18 LYS QB 4.000 . 6.000 2.880 1.957 3.629 . 0 0 "[ . 1 . 2]" 1
95 1 16 SER HA 1 19 LYS H 4.000 . 5.000 3.638 3.230 4.088 . 0 0 "[ . 1 . 2]" 1
96 1 16 SER HA 1 19 LYS QB 4.000 . 6.000 3.176 1.989 4.481 . 0 0 "[ . 1 . 2]" 1
97 1 17 ALA HA 1 20 PHE H 4.000 . 5.000 3.381 2.827 4.117 . 0 0 "[ . 1 . 2]" 1
98 1 17 ALA HA 1 20 PHE HB3 4.000 . 5.000 4.286 3.215 5.041 0.041 18 0 "[ . 1 . 2]" 1
99 1 17 ALA HA 1 20 PHE HB2 4.000 . 5.000 4.518 3.521 5.014 0.014 16 0 "[ . 1 . 2]" 1
100 1 15 HIS HA 1 19 LYS H 4.000 . 5.000 4.693 4.191 4.878 . 0 0 "[ . 1 . 2]" 1
101 1 2 LEU H 1 2 LEU HG 4.000 . 5.000 3.669 1.885 4.672 . 0 0 "[ . 1 . 2]" 1
102 1 2 LEU HA 1 2 LEU HG 2.500 . 2.700 2.309 1.957 2.704 0.004 13 0 "[ . 1 . 2]" 1
103 1 3 LYS H 1 3 LYS QB 3.000 . 4.300 2.526 2.042 2.974 . 0 0 "[ . 1 . 2]" 1
104 1 3 LYS H 1 3 LYS HG2 4.000 . 5.000 3.717 1.910 4.967 . 0 0 "[ . 1 . 2]" 1
105 1 3 LYS H 1 3 LYS HG3 4.000 . 5.000 3.786 2.208 4.987 . 0 0 "[ . 1 . 2]" 1
106 1 4 LEU H 1 4 LEU MD1 4.000 . 6.500 3.386 1.986 4.750 . 0 0 "[ . 1 . 2]" 1
107 1 4 LEU HA 1 4 LEU MD2 4.000 . 6.500 3.447 2.107 4.035 . 0 0 "[ . 1 . 2]" 1
108 1 4 LEU HA 1 4 LEU MD1 4.000 . 6.500 3.220 2.033 3.872 . 0 0 "[ . 1 . 2]" 1
109 1 5 PHE H 1 5 PHE HB3 4.000 . 5.000 3.315 2.724 3.669 . 0 0 "[ . 1 . 2]" 1
110 1 5 PHE H 1 5 PHE HB2 3.000 . 3.300 2.240 1.940 2.931 . 0 0 "[ . 1 . 2]" 1
111 1 5 PHE H 1 5 PHE QD 4.000 . 7.000 3.455 2.181 4.446 . 0 0 "[ . 1 . 2]" 1
112 1 5 PHE HB3 1 5 PHE QD 3.000 . 5.300 2.476 2.299 2.762 . 0 0 "[ . 1 . 2]" 1
113 1 6 LYS H 1 6 LYS QG 3.000 . 4.300 2.866 1.857 3.910 . 0 0 "[ . 1 . 2]" 1
114 1 7 LYS H 1 7 LYS QB 2.500 . 3.700 2.109 1.928 2.464 . 0 0 "[ . 1 . 2]" 1
115 1 7 LYS H 1 7 LYS QG 3.000 . 4.300 3.195 1.854 3.935 . 0 0 "[ . 1 . 2]" 1
116 1 8 ILE H 1 8 ILE HG13 3.000 . 3.300 2.482 1.825 3.373 0.073 10 0 "[ . 1 . 2]" 1
117 1 8 ILE H 1 8 ILE MG 4.000 . 6.500 3.730 3.668 3.851 . 0 0 "[ . 1 . 2]" 1
118 1 8 ILE H 1 8 ILE MD 4.000 . 6.500 3.597 2.965 4.244 . 0 0 "[ . 1 . 2]" 1
119 1 8 ILE H 1 8 ILE HB 2.500 . 2.700 2.442 2.226 2.710 0.010 7 0 "[ . 1 . 2]" 1
120 1 8 ILE H 1 8 ILE HG12 3.000 . 3.300 2.953 1.836 3.378 0.078 15 0 "[ . 1 . 2]" 1
121 1 10 ILE H 1 10 ILE HB 2.500 . 2.700 2.462 2.268 2.716 0.016 16 0 "[ . 1 . 2]" 1
122 1 10 ILE H 1 10 ILE HG13 3.000 . 3.300 2.725 1.873 3.325 0.025 4 0 "[ . 1 . 2]" 1
123 1 10 ILE H 1 10 ILE MG 4.000 . 6.500 3.759 3.686 3.897 . 0 0 "[ . 1 . 2]" 1
124 1 10 ILE H 1 10 ILE HG12 4.000 . 5.000 3.555 1.887 4.428 . 0 0 "[ . 1 . 2]" 1
125 1 12 LYS H 1 12 LYS QG 3.000 . 4.300 3.245 1.968 3.915 . 0 0 "[ . 1 . 2]" 1
126 1 13 PHE H 1 13 PHE HB3 4.000 . 5.000 3.122 2.891 3.360 . 0 0 "[ . 1 . 2]" 1
127 1 13 PHE H 1 13 PHE HB2 2.500 . 2.700 1.991 1.925 2.087 . 0 0 "[ . 1 . 2]" 1
128 1 13 PHE H 1 13 PHE QD 4.000 . 7.000 3.513 2.666 4.002 . 0 0 "[ . 1 . 2]" 1
129 1 14 LEU H 1 14 LEU MD1 4.000 . 6.500 3.737 2.699 4.203 . 0 0 "[ . 1 . 2]" 1
130 1 14 LEU H 1 14 LEU MD2 4.000 . 6.500 3.583 1.784 4.369 0.016 2 0 "[ . 1 . 2]" 1
131 1 15 HIS H 1 15 HIS HB2 2.500 . 2.700 2.160 2.031 2.282 . 0 0 "[ . 1 . 2]" 1
132 1 15 HIS H 1 15 HIS HB3 2.500 . 2.700 2.716 2.605 2.820 0.120 12 0 "[ . 1 . 2]" 1
133 1 15 HIS H 1 15 HIS HD1 4.000 . 5.000 4.823 4.389 5.101 0.101 10 0 "[ . 1 . 2]" 1
134 1 15 HIS HB2 1 15 HIS HD2 3.000 . 3.300 3.019 2.752 3.343 0.043 14 0 "[ . 1 . 2]" 1
135 1 17 ALA H 1 17 ALA MB 3.000 . 4.300 2.083 1.931 2.286 . 0 0 "[ . 1 . 2]" 1
136 1 18 LYS H 1 18 LYS QG 4.000 . 6.000 3.444 1.909 4.020 . 0 0 "[ . 1 . 2]" 1
137 1 19 LYS H 1 19 LYS QG 4.000 . 6.000 3.690 1.837 4.295 . 0 0 "[ . 1 . 2]" 1
138 1 19 LYS H 1 19 LYS QB 3.000 . 4.300 2.423 2.097 2.903 . 0 0 "[ . 1 . 2]" 1
139 1 20 PHE H 1 20 PHE HB3 4.000 . 5.000 3.336 2.437 3.822 . 0 0 "[ . 1 . 2]" 1
140 1 20 PHE H 1 20 PHE HB2 4.000 . 5.000 2.763 2.501 3.262 . 0 0 "[ . 1 . 2]" 1
141 1 20 PHE H 1 20 PHE QD 4.000 . 7.000 4.068 3.031 4.479 . 0 0 "[ . 1 . 2]" 1
142 1 20 PHE HB3 1 20 PHE QD 3.000 . 5.300 2.482 2.313 2.763 . 0 0 "[ . 1 . 2]" 1
143 1 20 PHE HB2 1 20 PHE QD 3.000 . 5.300 2.424 2.303 2.749 . 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 8
_Distance_constraint_stats_list.Viol_count 31
_Distance_constraint_stats_list.Viol_total 16.724
_Distance_constraint_stats_list.Viol_max 0.087
_Distance_constraint_stats_list.Viol_rms 0.0137
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0052
_Distance_constraint_stats_list.Viol_average_violations_only 0.0270
_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 12 LYS 0.141 0.040 5 0 "[ . 1 . 2]"
1 14 LEU 0.036 0.016 8 0 "[ . 1 . 2]"
1 15 HIS 0.392 0.087 13 0 "[ . 1 . 2]"
1 16 SER 0.409 0.048 6 0 "[ . 1 . 2]"
1 18 LYS 0.036 0.016 8 0 "[ . 1 . 2]"
1 19 LYS 0.392 0.087 13 0 "[ . 1 . 2]"
1 20 PHE 0.268 0.048 6 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 12 LYS O 1 16 SER N 3.300 2.500 3.500 3.216 2.643 3.496 . 0 0 "[ . 1 . 2]" 2
2 1 14 LEU O 1 18 LYS N 3.300 2.500 3.500 3.107 2.540 3.414 . 0 0 "[ . 1 . 2]" 2
3 1 15 HIS O 1 19 LYS N 3.300 2.500 3.500 3.098 2.570 3.383 . 0 0 "[ . 1 . 2]" 2
4 1 16 SER O 1 20 PHE N 3.300 2.500 3.500 2.916 2.488 3.355 0.012 11 0 "[ . 1 . 2]" 2
5 1 12 LYS O 1 16 SER H 2.300 . 2.500 2.287 1.749 2.540 0.040 5 0 "[ . 1 . 2]" 2
6 1 14 LEU O 1 18 LYS H 2.300 . 2.500 2.288 1.632 2.516 0.016 8 0 "[ . 1 . 2]" 2
7 1 15 HIS O 1 19 LYS H 2.300 . 2.500 2.416 1.892 2.587 0.087 13 0 "[ . 1 . 2]" 2
8 1 16 SER O 1 20 PHE H 2.300 . 2.500 2.396 1.765 2.548 0.048 6 0 "[ . 1 . 2]" 2
stop_
save_
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