NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
630967 |
6hh0   |
34309 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6hh0
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 203
_Distance_constraint_stats_list.Viol_count 255
_Distance_constraint_stats_list.Viol_total 315.282
_Distance_constraint_stats_list.Viol_max 0.374
_Distance_constraint_stats_list.Viol_rms 0.0581
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0155
_Distance_constraint_stats_list.Viol_average_violations_only 0.1236
_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 LYS 0.119 0.095 2 0 "[ . 1]"
1 3 SER 0.000 0.000 . 0 "[ . 1]"
1 4 HIS 0.068 0.030 1 0 "[ . 1]"
1 5 THR 0.160 0.089 5 0 "[ . 1]"
1 6 ALA 0.115 0.048 8 0 "[ . 1]"
1 7 SER 3.540 0.374 2 0 "[ . 1]"
1 8 TYR 10.853 0.356 1 0 "[ . 1]"
1 9 LEU 3.353 0.176 6 0 "[ . 1]"
1 10 ARG 12.809 0.374 2 0 "[ . 1]"
1 11 LEU 8.411 0.342 4 0 "[ . 1]"
1 12 TRP 14.044 0.356 1 0 "[ . 1]"
1 13 ALA 0.349 0.057 4 0 "[ . 1]"
1 14 LEU 0.000 0.000 . 0 "[ . 1]"
1 15 SER 0.120 0.050 8 0 "[ . 1]"
1 16 LEU 0.324 0.045 1 0 "[ . 1]"
1 17 ALA 3.623 0.340 8 0 "[ . 1]"
1 18 HIS 0.485 0.091 5 0 "[ . 1]"
1 19 ALA 0.092 0.028 10 0 "[ . 1]"
1 20 GLN 0.266 0.041 10 0 "[ . 1]"
1 21 LEU 0.025 0.015 6 0 "[ . 1]"
1 22 SER 0.000 0.000 . 0 "[ . 1]"
1 23 SER 0.148 0.072 1 0 "[ . 1]"
1 24 LYS 0.084 0.072 1 0 "[ . 1]"
1 25 LYS 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 10 ARG HE 1 10 ARG QG . . 3.721 3.134 3.078 3.179 . 0 0 "[ . 1]" 1
2 1 10 ARG H 1 10 ARG QB . . 3.428 2.370 2.359 2.388 . 0 0 "[ . 1]" 1
3 1 10 ARG H 1 11 LEU HA 6.000 . 6.000 4.869 4.859 4.877 . 0 0 "[ . 1]" 1
4 1 10 ARG HE 1 11 LEU QD . . 5.356 5.683 5.674 5.698 0.342 4 0 "[ . 1]" 1
5 1 10 ARG H 1 11 LEU QD 6.000 . 6.000 3.880 3.865 3.910 . 0 0 "[ . 1]" 1
6 1 10 ARG H 1 11 LEU H . . 4.574 2.098 2.083 2.110 . 0 0 "[ . 1]" 1
7 1 10 ARG HE 1 12 TRP QB 6.000 . 6.000 5.634 5.577 5.701 . 0 0 "[ . 1]" 1
8 1 10 ARG H 1 12 TRP QB 6.000 . 6.000 4.284 4.249 4.342 . 0 0 "[ . 1]" 1
9 1 10 ARG HE 1 12 TRP HZ3 . 2.100 3.903 4.054 4.038 4.069 0.166 9 0 "[ . 1]" 1
10 1 10 ARG HE 1 13 ALA MB 6.000 . 6.000 4.177 4.077 4.263 . 0 0 "[ . 1]" 1
11 1 10 ARG H 1 13 ALA MB 6.000 . 6.000 4.315 4.223 4.387 . 0 0 "[ . 1]" 1
12 1 2 LYS HA 1 2 LYS QE 3.656 . 4.656 4.046 2.698 4.628 . 0 0 "[ . 1]" 1
13 1 2 LYS QB 1 2 LYS QE 3.723 . 4.723 3.191 2.236 3.615 . 0 0 "[ . 1]" 1
14 1 2 LYS H 1 2 LYS HA 3.800 2.400 4.800 2.846 2.305 2.952 0.095 2 0 "[ . 1]" 1
15 1 2 LYS H 1 2 LYS QB 3.200 . 4.200 2.723 2.274 3.077 . 0 0 "[ . 1]" 1
16 1 2 LYS H 1 2 LYS QG 3.200 . 4.200 3.983 3.628 4.182 . 0 0 "[ . 1]" 1
17 1 2 LYS QB 1 2 LYS QZ 4.444 . 5.444 3.572 2.559 4.015 . 0 0 "[ . 1]" 1
18 1 2 LYS HA 1 3 SER H 4.107 . 5.107 3.223 2.613 3.581 . 0 0 "[ . 1]" 1
19 1 2 LYS QB 1 3 SER H 4.006 . 5.006 2.171 1.977 2.323 . 0 0 "[ . 1]" 1
20 1 2 LYS QG 1 3 SER H 3.718 . 4.718 3.545 2.474 4.235 . 0 0 "[ . 1]" 1
21 1 2 LYS H 1 4 HIS QB 4.323 . 5.323 4.426 3.373 5.337 0.014 5 0 "[ . 1]" 1
22 1 3 SER HA 1 4 HIS H 4.694 . 5.694 3.526 3.458 3.567 . 0 0 "[ . 1]" 1
23 1 3 SER QB 1 4 HIS H 4.097 . 5.097 2.772 2.342 3.481 . 0 0 "[ . 1]" 1
24 1 2 LYS H 1 5 THR HB 3.200 . 4.200 3.900 3.581 4.210 0.010 6 0 "[ . 1]" 1
25 1 2 LYS H 1 5 THR HG1 4.493 . 5.493 2.260 1.889 2.895 . 0 0 "[ . 1]" 1
26 1 4 HIS HA 1 5 THR H 4.133 2.300 5.133 3.502 3.416 3.572 . 0 0 "[ . 1]" 1
27 1 4 HIS QB 1 5 THR H 4.205 . 5.205 2.789 2.108 3.185 . 0 0 "[ . 1]" 1
28 1 5 THR HA 1 5 THR HG1 4.831 2.800 5.831 2.858 2.711 2.997 0.089 5 0 "[ . 1]" 1
29 1 5 THR HB 1 6 ALA H 3.989 . 4.989 3.966 3.720 4.084 . 0 0 "[ . 1]" 1
30 1 5 THR HG1 1 6 ALA H 4.020 . 5.020 2.071 1.900 2.859 . 0 0 "[ . 1]" 1
31 1 5 THR H 1 6 ALA H 3.284 . 4.284 2.526 2.246 2.962 . 0 0 "[ . 1]" 1
32 1 4 HIS HA 1 7 SER QB 3.200 . 4.200 3.957 3.593 4.212 0.012 7 0 "[ . 1]" 1
33 1 4 HIS HA 1 7 SER H 4.764 . 5.764 4.364 4.063 4.657 . 0 0 "[ . 1]" 1
34 1 5 THR HG1 1 7 SER H 4.072 . 5.072 4.641 4.507 5.009 . 0 0 "[ . 1]" 1
35 1 6 ALA H 1 7 SER H 3.401 . 4.401 3.072 2.925 3.169 . 0 0 "[ . 1]" 1
36 1 7 SER H 1 7 SER QB 3.366 . 4.366 2.288 2.065 2.621 . 0 0 "[ . 1]" 1
37 1 4 HIS QB 1 8 TYR QD 5.614 2.800 5.856 5.655 5.298 5.886 0.030 1 0 "[ . 1]" 1
38 1 8 TYR QE 1 12 TRP QB 5.271 2.800 6.253 3.299 3.253 3.341 . 0 0 "[ . 1]" 1
39 1 5 THR HA 1 8 TYR QB 3.795 . 4.795 2.236 2.138 2.411 . 0 0 "[ . 1]" 1
40 1 5 THR HB 1 8 TYR QD 4.471 . 5.471 5.469 5.424 5.500 0.029 6 0 "[ . 1]" 1
41 1 5 THR HG1 1 8 TYR QD 4.943 2.800 5.943 4.768 4.401 5.364 . 0 0 "[ . 1]" 1
42 1 5 THR HA 1 8 TYR QE 4.919 . 5.919 5.187 5.036 5.567 . 0 0 "[ . 1]" 1
43 1 6 ALA MB 1 8 TYR QD 4.736 . 5.736 5.737 5.695 5.784 0.048 8 0 "[ . 1]" 1
44 1 8 TYR HA 1 8 TYR QE 5.337 . 6.337 5.399 5.380 5.408 . 0 0 "[ . 1]" 1
45 1 8 TYR H 1 8 TYR QD 4.291 . 5.291 3.245 3.191 3.297 . 0 0 "[ . 1]" 1
46 1 8 TYR QD 1 9 LEU HA 5.058 . 6.058 2.513 2.451 2.539 . 0 0 "[ . 1]" 1
47 1 8 TYR QE 1 9 LEU HA 6.000 . 7.000 2.909 2.877 2.941 . 0 0 "[ . 1]" 1
48 1 8 TYR QD 1 9 LEU QB 5.363 . 6.363 2.745 2.706 2.821 . 0 0 "[ . 1]" 1
49 1 8 TYR QE 1 9 LEU QB 4.125 . 5.125 3.503 3.447 3.583 . 0 0 "[ . 1]" 1
50 1 8 TYR QB 1 9 LEU H 3.864 . 4.864 3.368 3.324 3.395 . 0 0 "[ . 1]" 1
51 1 8 TYR QD 1 9 LEU H 4.018 . 5.018 1.741 1.732 1.752 0.068 3 0 "[ . 1]" 1
52 1 9 LEU HA 1 9 LEU QD 3.200 . 4.200 2.907 2.892 2.929 . 0 0 "[ . 1]" 1
53 1 9 LEU HA 1 9 LEU HG 3.200 . 4.200 2.090 2.076 2.117 . 0 0 "[ . 1]" 1
54 1 9 LEU H 1 9 LEU QD 3.200 . 4.200 2.940 2.668 3.054 . 0 0 "[ . 1]" 1
55 1 7 SER HA 1 10 ARG QB . . 4.113 2.290 2.210 2.363 . 0 0 "[ . 1]" 1
56 1 8 TYR QD 1 10 ARG HE . 2.100 3.903 4.021 4.012 4.031 0.128 8 0 "[ . 1]" 1
57 1 10 ARG QB 1 10 ARG QD . . 3.430 2.475 2.459 2.489 . 0 0 "[ . 1]" 1
58 1 10 ARG HA 1 10 ARG HE 4.594 . 5.594 3.069 3.045 3.114 . 0 0 "[ . 1]" 1
59 1 10 ARG HA 1 10 ARG QG . . 2.968 2.588 2.577 2.598 . 0 0 "[ . 1]" 1
60 1 10 ARG HE 1 10 ARG HH11 3.900 2.500 4.900 3.491 3.489 3.495 . 0 0 "[ . 1]" 1
61 1 10 ARG H 1 10 ARG QD 4.390 . 4.402 1.748 1.743 1.754 0.057 8 0 "[ . 1]" 1
62 1 8 TYR HA 1 11 LEU QB 3.456 . 4.277 2.505 2.466 2.531 . 0 0 "[ . 1]" 1
63 1 8 TYR QD 1 11 LEU QB 4.172 . 5.172 5.212 5.195 5.227 0.055 3 0 "[ . 1]" 1
64 1 8 TYR QE 1 11 LEU QB 5.659 . 6.659 6.725 6.714 6.742 0.083 9 0 "[ . 1]" 1
65 1 8 TYR QD 1 11 LEU QD 4.327 2.200 5.327 2.995 2.977 3.016 . 0 0 "[ . 1]" 1
66 1 8 TYR QE 1 11 LEU QD 3.787 . 4.787 4.386 4.372 4.406 . 0 0 "[ . 1]" 1
67 1 8 TYR QD 1 11 LEU HG 4.824 . 5.824 4.963 4.910 4.995 . 0 0 "[ . 1]" 1
68 1 10 ARG HA 1 11 LEU H . . 3.980 3.469 3.455 3.483 . 0 0 "[ . 1]" 1
69 1 10 ARG QB 1 11 LEU H 3.771 . 3.819 2.723 2.626 2.815 . 0 0 "[ . 1]" 1
70 1 11 LEU HA 1 11 LEU QD 3.888 . 4.888 3.399 3.385 3.414 . 0 0 "[ . 1]" 1
71 1 11 LEU HA 1 11 LEU HG 4.073 . 5.073 3.517 3.512 3.531 . 0 0 "[ . 1]" 1
72 1 11 LEU H 1 11 LEU QD 4.812 2.800 5.812 2.843 2.826 2.870 . 0 0 "[ . 1]" 1
73 1 11 LEU H 1 11 LEU HG 3.766 . 4.766 3.663 3.629 3.686 . 0 0 "[ . 1]" 1
74 1 8 TYR QB 1 12 TRP HA 3.857 . 4.857 5.198 5.184 5.213 0.356 1 0 "[ . 1]" 1
75 1 8 TYR QD 1 12 TRP QB 6.000 . 7.000 2.866 2.846 2.901 . 0 0 "[ . 1]" 1
76 1 8 TYR QE 1 12 TRP HD1 . 2.100 3.903 2.746 2.678 2.845 . 0 0 "[ . 1]" 1
77 1 9 LEU HA 1 12 TRP QB 3.741 . 4.741 3.176 3.127 3.254 . 0 0 "[ . 1]" 1
78 1 9 LEU HA 1 12 TRP HD1 6.000 . 7.000 5.497 5.460 5.539 . 0 0 "[ . 1]" 1
79 1 9 LEU HG 1 12 TRP HD1 4.590 . 5.590 5.744 5.729 5.766 0.176 6 0 "[ . 1]" 1
80 1 9 LEU HA 1 12 TRP HE3 5.715 . 6.715 1.703 1.689 1.721 0.111 6 0 "[ . 1]" 1
81 1 9 LEU QD 1 12 TRP HE3 3.414 . 4.414 3.703 3.629 3.854 . 0 0 "[ . 1]" 1
82 1 9 LEU HA 1 12 TRP H 3.019 . 4.019 4.044 4.034 4.053 0.034 3 0 "[ . 1]" 1
83 1 11 LEU H 1 12 TRP HA 4.304 . 5.304 4.860 4.816 4.904 . 0 0 "[ . 1]" 1
84 1 11 LEU H 1 12 TRP QB 4.327 . 4.740 3.628 3.557 3.687 . 0 0 "[ . 1]" 1
85 1 11 LEU QB 1 12 TRP HD1 6.000 . 7.000 7.089 7.072 7.108 0.108 8 0 "[ . 1]" 1
86 1 11 LEU QD 1 12 TRP HD1 4.946 . 5.946 4.543 4.511 4.573 . 0 0 "[ . 1]" 1
87 1 11 LEU HG 1 12 TRP HD1 4.178 . 5.178 5.482 5.472 5.490 0.312 4 0 "[ . 1]" 1
88 1 11 LEU QB 1 12 TRP HE3 6.000 . 7.000 5.453 5.408 5.480 . 0 0 "[ . 1]" 1
89 1 11 LEU QD 1 12 TRP HE3 4.430 . 5.430 4.354 4.318 4.394 . 0 0 "[ . 1]" 1
90 1 11 LEU HA 1 12 TRP H 4.611 . 5.611 3.440 3.439 3.445 . 0 0 "[ . 1]" 1
91 1 11 LEU QB 1 12 TRP H 4.158 . 5.026 2.700 2.688 2.715 . 0 0 "[ . 1]" 1
92 1 11 LEU QD 1 12 TRP H 4.128 . 5.128 1.790 1.766 1.832 0.034 6 0 "[ . 1]" 1
93 1 11 LEU HG 1 12 TRP H 3.614 . 4.614 1.837 1.818 1.855 . 0 0 "[ . 1]" 1
94 1 11 LEU H 1 12 TRP H 4.020 . 5.020 2.313 2.273 2.347 . 0 0 "[ . 1]" 1
95 1 11 LEU QD 1 12 TRP HZ3 6.000 . 7.000 6.250 6.217 6.283 . 0 0 "[ . 1]" 1
96 1 12 TRP HA 1 12 TRP HD1 4.124 . 5.124 3.902 3.865 3.942 . 0 0 "[ . 1]" 1
97 1 12 TRP HA 1 12 TRP HE3 4.635 . 5.635 4.268 4.225 4.310 . 0 0 "[ . 1]" 1
98 1 12 TRP H 1 12 TRP HD1 6.000 . 7.000 5.147 5.139 5.155 . 0 0 "[ . 1]" 1
99 1 12 TRP H 1 12 TRP HE3 4.734 . 5.734 3.462 3.420 3.478 . 0 0 "[ . 1]" 1
100 1 12 TRP QB 1 12 TRP HZ3 4.584 . 5.584 5.016 4.995 5.038 . 0 0 "[ . 1]" 1
101 1 9 LEU HA 1 13 ALA H 4.903 . 5.903 3.619 3.527 3.721 . 0 0 "[ . 1]" 1
102 1 9 LEU HG 1 13 ALA H 4.753 . 5.753 5.443 5.328 5.583 . 0 0 "[ . 1]" 1
103 1 10 ARG HA 1 13 ALA MB 3.200 . 4.200 3.252 3.171 3.337 . 0 0 "[ . 1]" 1
104 1 12 TRP HE3 1 13 ALA HA 4.767 . 5.767 3.057 2.983 3.137 . 0 0 "[ . 1]" 1
105 1 12 TRP H 1 13 ALA HA 4.569 . 5.569 5.346 5.329 5.372 . 0 0 "[ . 1]" 1
106 1 12 TRP HZ3 1 13 ALA HA 5.209 . 6.209 3.458 3.354 3.571 . 0 0 "[ . 1]" 1
107 1 12 TRP HD1 1 13 ALA MB 6.000 . 7.000 6.345 6.272 6.415 . 0 0 "[ . 1]" 1
108 1 12 TRP HE3 1 13 ALA MB 4.347 . 5.347 2.492 2.412 2.626 . 0 0 "[ . 1]" 1
109 1 12 TRP HH2 1 13 ALA MB 6.000 . 7.000 3.932 3.791 4.105 . 0 0 "[ . 1]" 1
110 1 12 TRP H 1 13 ALA MB 4.390 . 5.390 4.467 4.433 4.508 . 0 0 "[ . 1]" 1
111 1 12 TRP HZ3 1 13 ALA MB 4.780 . 5.780 2.084 1.970 2.260 . 0 0 "[ . 1]" 1
112 1 12 TRP HA 1 13 ALA H 3.651 . 4.651 3.434 3.403 3.463 . 0 0 "[ . 1]" 1
113 1 12 TRP QB 1 13 ALA H 4.309 . 5.309 3.373 3.301 3.449 . 0 0 "[ . 1]" 1
114 1 12 TRP HE3 1 13 ALA H 3.521 . 4.521 2.159 2.068 2.278 . 0 0 "[ . 1]" 1
115 1 12 TRP H 1 13 ALA H 3.200 . 4.200 2.839 2.812 2.858 . 0 0 "[ . 1]" 1
116 1 13 ALA H 1 13 ALA MB 3.360 . 4.360 2.159 2.100 2.216 . 0 0 "[ . 1]" 1
117 1 11 LEU HA 1 14 LEU H 3.390 . 4.390 3.876 3.704 3.978 . 0 0 "[ . 1]" 1
118 1 12 TRP H 1 14 LEU H 4.273 . 5.273 4.868 4.533 5.041 . 0 0 "[ . 1]" 1
119 1 13 ALA H 1 14 LEU QB 3.925 . 4.925 4.491 4.273 4.915 . 0 0 "[ . 1]" 1
120 1 13 ALA H 1 14 LEU QD 4.296 . 5.296 4.679 4.085 5.173 . 0 0 "[ . 1]" 1
121 1 13 ALA HA 1 14 LEU H 4.633 . 5.633 3.561 3.517 3.578 . 0 0 "[ . 1]" 1
122 1 13 ALA MB 1 14 LEU H 3.321 . 4.321 2.387 2.186 2.772 . 0 0 "[ . 1]" 1
123 1 14 LEU H 1 14 LEU QD 4.217 . 5.217 2.985 2.138 3.360 . 0 0 "[ . 1]" 1
124 1 11 LEU HA 1 15 SER H 3.908 2.200 4.908 4.482 4.190 4.822 . 0 0 "[ . 1]" 1
125 1 12 TRP HD1 1 15 SER QB 6.000 . 7.000 5.717 5.401 6.661 . 0 0 "[ . 1]" 1
126 1 13 ALA HA 1 15 SER H 3.977 . 4.977 4.160 3.908 4.939 . 0 0 "[ . 1]" 1
127 1 12 TRP HD1 1 16 LEU HA 4.452 . 5.452 5.480 5.418 5.497 0.045 1 0 "[ . 1]" 1
128 1 12 TRP HD1 1 16 LEU QD 5.238 . 6.238 2.935 1.809 4.182 . 0 0 "[ . 1]" 1
129 1 12 TRP HE3 1 16 LEU QD . . 5.825 4.486 3.440 5.172 . 0 0 "[ . 1]" 1
130 1 12 TRP HH2 1 16 LEU QD 6.000 . 7.000 4.283 3.256 5.952 . 0 0 "[ . 1]" 1
131 1 12 TRP HZ3 1 16 LEU QD 5.057 . 6.057 4.851 3.611 6.072 0.015 9 0 "[ . 1]" 1
132 1 13 ALA HA 1 16 LEU QB 3.664 . 4.542 2.962 2.189 3.987 . 0 0 "[ . 1]" 1
133 1 13 ALA HA 1 16 LEU QD 4.700 . 5.665 3.597 2.172 4.911 . 0 0 "[ . 1]" 1
134 1 13 ALA HA 1 16 LEU H 4.758 . 5.758 3.697 3.226 4.559 . 0 0 "[ . 1]" 1
135 1 15 SER HA 1 16 LEU H 4.006 . 5.006 3.433 3.252 3.569 . 0 0 "[ . 1]" 1
136 1 15 SER QB 1 16 LEU H 3.792 . 4.792 2.929 2.263 3.490 . 0 0 "[ . 1]" 1
137 1 15 SER H 1 16 LEU H 4.345 . 5.345 2.353 2.234 2.487 . 0 0 "[ . 1]" 1
138 1 16 LEU H 1 16 LEU QB 3.431 . 4.431 2.148 2.062 2.251 . 0 0 "[ . 1]" 1
139 1 16 LEU H 1 16 LEU QD 4.733 . 5.733 3.558 3.211 3.727 . 0 0 "[ . 1]" 1
140 1 13 ALA HA 1 17 ALA H 4.512 . 5.512 4.917 4.293 5.414 . 0 0 "[ . 1]" 1
141 1 16 LEU HA 1 17 ALA H 3.857 . 4.857 3.393 3.310 3.498 . 0 0 "[ . 1]" 1
142 1 16 LEU QD 1 17 ALA H 4.957 2.800 5.435 4.235 3.589 4.468 . 0 0 "[ . 1]" 1
143 1 16 LEU H 1 17 ALA H 3.867 . 4.867 2.588 2.485 2.663 . 0 0 "[ . 1]" 1
144 1 17 ALA H 1 17 ALA MB 4.899 2.800 5.899 2.464 2.460 2.469 0.340 8 0 "[ . 1]" 1
145 1 15 SER HA 1 18 HIS QB 3.200 . 4.200 3.467 2.047 4.250 0.050 8 0 "[ . 1]" 1
146 1 15 SER QB 1 18 HIS HD1 4.463 . 5.463 3.950 3.192 5.323 . 0 0 "[ . 1]" 1
147 1 16 LEU H 1 18 HIS H 4.035 . 5.035 4.381 3.684 4.924 . 0 0 "[ . 1]" 1
148 1 17 ALA MB 1 18 HIS HA 4.450 . 5.450 3.839 3.708 4.017 . 0 0 "[ . 1]" 1
149 1 17 ALA HA 1 18 HIS HD1 4.839 2.800 5.839 5.616 4.703 5.930 0.091 5 0 "[ . 1]" 1
150 1 17 ALA MB 1 18 HIS HD1 5.813 . 6.813 4.665 3.861 5.141 . 0 0 "[ . 1]" 1
151 1 17 ALA MB 1 18 HIS H 4.155 . 5.155 2.677 2.097 3.231 . 0 0 "[ . 1]" 1
152 1 18 HIS H 1 18 HIS QB 3.433 . 4.433 2.322 2.155 2.510 . 0 0 "[ . 1]" 1
153 1 18 HIS H 1 18 HIS HD1 4.603 . 5.603 3.072 2.536 3.940 . 0 0 "[ . 1]" 1
154 1 16 LEU QD 1 19 ALA H 4.850 . 5.850 5.272 4.945 5.742 . 0 0 "[ . 1]" 1
155 1 18 HIS HD1 1 19 ALA HA 4.067 . 5.067 3.173 2.294 5.089 0.022 4 0 "[ . 1]" 1
156 1 18 HIS HD1 1 19 ALA MB 4.639 . 5.639 3.053 2.370 5.514 . 0 0 "[ . 1]" 1
157 1 18 HIS HA 1 19 ALA H 3.905 2.300 4.905 3.444 3.385 3.562 . 0 0 "[ . 1]" 1
158 1 18 HIS QB 1 19 ALA H 4.690 . 5.690 3.550 2.464 3.754 . 0 0 "[ . 1]" 1
159 1 18 HIS H 1 19 ALA H 3.200 . 4.200 2.640 2.306 2.800 . 0 0 "[ . 1]" 1
160 1 16 LEU QD 1 20 GLN HE21 5.274 . 6.051 3.924 2.671 4.736 . 0 0 "[ . 1]" 1
161 1 17 ALA HA 1 20 GLN QB . . 4.423 3.065 2.424 3.985 . 0 0 "[ . 1]" 1
162 1 17 ALA HA 1 20 GLN QG 4.994 2.800 5.238 3.978 2.788 4.972 0.012 10 0 "[ . 1]" 1
163 1 18 HIS H 1 20 GLN QB 4.415 . 5.415 5.291 4.967 5.456 0.041 10 0 "[ . 1]" 1
164 1 18 HIS HD1 1 20 GLN QG 6.000 . 7.000 6.540 5.600 7.020 0.020 2 0 "[ . 1]" 1
165 1 19 ALA H 1 20 GLN QB 4.630 . 5.630 4.288 3.983 5.099 . 0 0 "[ . 1]" 1
166 1 19 ALA HA 1 20 GLN HE21 5.481 . 6.481 6.215 4.804 6.509 0.028 10 0 "[ . 1]" 1
167 1 19 ALA MB 1 20 GLN HE21 4.230 . 5.230 4.152 2.369 4.868 . 0 0 "[ . 1]" 1
168 1 19 ALA MB 1 20 GLN H 3.500 . 4.500 2.757 2.557 2.952 . 0 0 "[ . 1]" 1
169 1 19 ALA H 1 20 GLN H 3.200 . 4.200 2.435 2.153 2.930 . 0 0 "[ . 1]" 1
170 1 20 GLN HA 1 20 GLN HE21 4.262 . 5.262 3.951 1.987 4.467 . 0 0 "[ . 1]" 1
171 1 20 GLN H 1 20 GLN QB 3.419 . 4.419 2.217 2.079 2.480 . 0 0 "[ . 1]" 1
172 1 20 GLN H 1 20 GLN QG 4.539 . 4.865 2.881 2.094 3.332 . 0 0 "[ . 1]" 1
173 1 18 HIS HD1 1 21 LEU QD 4.272 . 5.272 4.699 3.459 5.189 . 0 0 "[ . 1]" 1
174 1 19 ALA H 1 21 LEU QD 4.389 . 5.389 4.581 4.087 5.072 . 0 0 "[ . 1]" 1
175 1 19 ALA MB 1 21 LEU H 4.011 . 5.011 4.464 4.203 4.928 . 0 0 "[ . 1]" 1
176 1 20 GLN HE21 1 21 LEU QD 4.737 . 5.737 5.440 4.743 5.752 0.015 6 0 "[ . 1]" 1
177 1 20 GLN H 1 21 LEU HG 4.012 . 5.012 4.073 3.665 4.692 . 0 0 "[ . 1]" 1
178 1 20 GLN HA 1 21 LEU H 3.273 . 4.273 3.458 3.351 3.568 . 0 0 "[ . 1]" 1
179 1 20 GLN QB 1 21 LEU H 4.164 . 5.164 3.080 2.483 3.620 . 0 0 "[ . 1]" 1
180 1 20 GLN QG 1 21 LEU H 4.261 . 5.163 4.047 2.099 4.681 . 0 0 "[ . 1]" 1
181 1 21 LEU H 1 21 LEU QD 4.287 . 5.287 3.043 2.799 3.264 . 0 0 "[ . 1]" 1
182 1 20 GLN HA 1 23 SER H 4.119 . 5.119 3.606 3.320 4.188 . 0 0 "[ . 1]" 1
183 1 20 GLN QB 1 23 SER H 4.400 . 5.400 4.958 4.732 5.416 0.016 10 0 "[ . 1]" 1
184 1 20 GLN QG 1 23 SER H 4.412 . 5.412 5.301 5.124 5.439 0.027 5 0 "[ . 1]" 1
185 1 21 LEU QD 1 23 SER H 4.766 . 5.766 5.152 4.516 5.654 . 0 0 "[ . 1]" 1
186 1 22 SER H 1 23 SER H 3.356 . 4.356 2.464 1.982 2.817 . 0 0 "[ . 1]" 1
187 1 23 SER H 1 24 LYS HA 3.318 . 4.318 4.241 4.063 4.390 0.072 1 0 "[ . 1]" 1
188 1 23 SER H 1 24 LYS QB 4.216 . 5.216 4.651 3.840 5.013 . 0 0 "[ . 1]" 1
189 1 23 SER H 1 24 LYS H 3.894 . 4.894 2.645 1.968 3.659 . 0 0 "[ . 1]" 1
190 1 24 LYS H 1 24 LYS QB 3.241 . 4.241 2.644 2.066 3.325 . 0 0 "[ . 1]" 1
191 1 24 LYS H 1 24 LYS QG 3.200 . 4.200 3.607 2.753 4.183 . 0 0 "[ . 1]" 1
192 1 25 LYS HA 1 25 LYS QE 3.637 . 4.637 4.062 2.145 4.593 . 0 0 "[ . 1]" 1
193 1 25 LYS QB 1 25 LYS QE 3.662 . 4.232 2.819 2.205 3.632 . 0 0 "[ . 1]" 1
194 1 25 LYS H 1 25 LYS QB 3.200 . 4.200 2.594 2.110 3.065 . 0 0 "[ . 1]" 1
195 1 25 LYS H 1 25 LYS QG . 2.800 4.615 3.816 3.117 4.406 . 0 0 "[ . 1]" 1
196 1 7 SER HA 1 10 ARG HA 4.236 . 4.236 4.589 4.568 4.610 0.374 2 0 "[ . 1]" 1
197 1 7 SER HA 1 10 ARG QD 4.077 . 4.077 1.845 1.827 1.869 . 0 0 "[ . 1]" 1
198 1 8 TYR QD 1 10 ARG QD . . 3.630 3.875 3.867 3.881 0.251 2 0 "[ . 1]" 1
199 1 10 ARG HA 1 10 ARG QD . . 3.729 3.399 3.382 3.425 . 0 0 "[ . 1]" 1
200 1 10 ARG H 1 10 ARG QG . . 3.962 3.321 3.316 3.327 . 0 0 "[ . 1]" 1
201 1 10 ARG HA 1 13 ALA H 4.249 . 4.249 4.284 4.263 4.306 0.057 4 0 "[ . 1]" 1
202 1 8 TYR QE 1 12 TRP HE3 3.903 2.100 3.903 4.007 3.994 4.025 0.122 4 0 "[ . 1]" 1
203 1 8 TYR QE 1 12 TRP HZ2 3.903 2.100 3.903 3.994 3.977 4.009 0.106 8 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 18
_Distance_constraint_stats_list.Viol_count 61
_Distance_constraint_stats_list.Viol_total 38.885
_Distance_constraint_stats_list.Viol_max 0.289
_Distance_constraint_stats_list.Viol_rms 0.0641
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0216
_Distance_constraint_stats_list.Viol_average_violations_only 0.0637
_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 2 LYS 0.011 0.011 5 0 "[ . 1]"
1 3 SER 0.000 0.000 . 0 "[ . 1]"
1 4 HIS 0.011 0.011 9 0 "[ . 1]"
1 5 THR 0.000 0.000 . 0 "[ . 1]"
1 6 ALA 0.096 0.016 8 0 "[ . 1]"
1 7 SER 0.318 0.057 9 0 "[ . 1]"
1 8 TYR 2.807 0.289 2 0 "[ . 1]"
1 9 LEU 0.000 0.000 . 0 "[ . 1]"
1 10 ARG 0.422 0.053 9 0 "[ . 1]"
1 11 LEU 0.462 0.057 9 0 "[ . 1]"
1 12 TRP 2.834 0.289 2 0 "[ . 1]"
1 13 ALA 0.003 0.003 9 0 "[ . 1]"
1 14 LEU 0.407 0.053 9 0 "[ . 1]"
1 15 SER 0.175 0.043 2 0 "[ . 1]"
1 16 LEU 0.058 0.022 1 0 "[ . 1]"
1 17 ALA 0.016 0.011 6 0 "[ . 1]"
1 18 HIS 0.076 0.035 5 0 "[ . 1]"
1 19 ALA 0.035 0.022 4 0 "[ . 1]"
1 20 GLN 0.020 0.014 2 0 "[ . 1]"
1 21 LEU 0.013 0.011 6 0 "[ . 1]"
1 22 SER 0.006 0.006 6 0 "[ . 1]"
1 23 SER 0.004 0.004 10 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 2 LYS O 1 6 ALA H 2.500 2.100 3.500 2.795 2.089 3.210 0.011 5 0 "[ . 1]" 2
2 1 3 SER O 1 7 SER H 2.500 2.100 3.500 2.462 2.125 2.667 . 0 0 "[ . 1]" 2
3 1 4 HIS O 1 8 TYR H 2.500 2.100 3.500 2.909 2.089 3.492 0.011 9 0 "[ . 1]" 2
4 1 5 THR O 1 9 LEU H 2.500 2.100 3.500 3.035 2.984 3.171 . 0 0 "[ . 1]" 2
5 1 6 ALA O 1 10 ARG H 2.500 2.100 3.500 3.505 3.476 3.516 0.016 8 0 "[ . 1]" 2
6 1 7 SER O 1 11 LEU H 2.500 2.100 3.500 2.068 2.043 2.097 0.057 9 0 "[ . 1]" 2
7 1 8 TYR O 1 12 TRP H 2.500 2.100 3.500 1.820 1.811 1.827 0.289 2 0 "[ . 1]" 2
8 1 9 LEU O 1 13 ALA H 2.500 2.100 3.500 3.319 3.255 3.377 . 0 0 "[ . 1]" 2
9 1 10 ARG O 1 14 LEU H 2.500 2.100 3.500 3.534 3.506 3.553 0.053 9 0 "[ . 1]" 2
10 1 11 LEU O 1 15 SER H 2.500 2.100 3.500 2.121 2.057 2.367 0.043 2 0 "[ . 1]" 2
11 1 12 TRP O 1 16 LEU H 2.500 2.100 3.500 2.388 2.078 2.835 0.022 1 0 "[ . 1]" 2
12 1 13 ALA O 1 17 ALA H 2.500 2.100 3.500 3.129 2.857 3.503 0.003 9 0 "[ . 1]" 2
13 1 14 LEU O 1 18 HIS H 2.500 2.100 3.500 3.270 2.761 3.535 0.035 5 0 "[ . 1]" 2
14 1 15 SER O 1 19 ALA H 2.500 2.100 3.500 2.726 2.078 3.496 0.022 4 0 "[ . 1]" 2
15 1 16 LEU O 1 20 GLN H 2.500 2.100 3.500 3.320 2.968 3.514 0.014 2 0 "[ . 1]" 2
16 1 17 ALA O 1 21 LEU H 2.500 2.100 3.500 2.721 2.089 3.502 0.011 6 0 "[ . 1]" 2
17 1 18 HIS O 1 22 SER H 2.500 2.100 3.500 3.129 2.433 3.506 0.006 6 0 "[ . 1]" 2
18 1 19 ALA O 1 23 SER H 2.500 2.100 3.500 2.930 2.133 3.504 0.004 10 0 "[ . 1]" 2
stop_
save_
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