NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
399636 |
1uao   |
5694 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1uao
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 159
_Distance_constraint_stats_list.Viol_count 142
_Distance_constraint_stats_list.Viol_total 159.267
_Distance_constraint_stats_list.Viol_max 0.190
_Distance_constraint_stats_list.Viol_rms 0.0190
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0031
_Distance_constraint_stats_list.Viol_average_violations_only 0.0623
_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 GLY 0.007 0.007 7 0 "[ . 1 . ]"
1 2 TYR 1.187 0.097 5 0 "[ . 1 . ]"
1 3 ASP 0.107 0.040 1 0 "[ . 1 . ]"
1 4 PRO 0.281 0.037 15 0 "[ . 1 . ]"
1 5 GLU 0.067 0.025 9 0 "[ . 1 . ]"
1 6 THR 0.086 0.025 9 0 "[ . 1 . ]"
1 7 GLY 0.076 0.021 6 0 "[ . 1 . ]"
1 8 THR 2.803 0.179 14 0 "[ . 1 . ]"
1 9 TRP 8.155 0.190 17 0 "[ . 1 . ]"
1 10 GLY 0.230 0.068 9 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 1 GLY QA 1 2 TYR H 2.500 . 3.500 2.330 2.157 2.874 . 0 0 "[ . 1 . ]" 1
2 1 1 GLY QA 1 9 TRP HE3 3.500 . 4.500 4.108 3.436 4.507 0.007 7 0 "[ . 1 . ]" 1
3 1 1 GLY QA 1 9 TRP HZ3 3.500 . 4.500 3.082 2.186 4.479 . 0 0 "[ . 1 . ]" 1
4 1 2 TYR HA 1 2 TYR HB3 2.500 . 3.500 3.034 3.031 3.036 . 0 0 "[ . 1 . ]" 1
5 1 2 TYR HA 1 2 TYR HB2 2.500 . 3.500 2.468 2.443 2.510 . 0 0 "[ . 1 . ]" 1
6 1 2 TYR HA 1 2 TYR QD 2.500 . 3.500 2.877 2.550 3.108 . 0 0 "[ . 1 . ]" 1
7 1 2 TYR HA 1 2 TYR QE 5.000 2.500 6.000 4.602 4.533 4.686 . 0 0 "[ . 1 . ]" 1
8 1 2 TYR HB3 1 2 TYR QD 2.500 . 3.500 2.420 2.310 2.564 . 0 0 "[ . 1 . ]" 1
9 1 2 TYR H 1 2 TYR HB3 2.500 . 3.500 2.507 2.448 2.635 . 0 0 "[ . 1 . ]" 1
10 1 2 TYR HB2 1 2 TYR QD 2.500 . 3.500 2.420 2.319 2.564 . 0 0 "[ . 1 . ]" 1
11 1 2 TYR H 1 2 TYR HB2 2.500 . 3.500 2.752 2.545 2.998 . 0 0 "[ . 1 . ]" 1
12 1 2 TYR H 1 2 TYR QD 3.500 . 4.500 4.206 4.171 4.251 . 0 0 "[ . 1 . ]" 1
13 1 2 TYR HA 1 3 ASP H 2.000 . 2.800 2.231 2.188 2.457 . 0 0 "[ . 1 . ]" 1
14 1 2 TYR HB3 1 3 ASP H 5.000 2.500 6.000 4.252 3.574 4.450 . 0 0 "[ . 1 . ]" 1
15 1 2 TYR HB2 1 3 ASP H 3.500 . 4.500 4.339 3.799 4.540 0.040 1 0 "[ . 1 . ]" 1
16 1 2 TYR QD 1 3 ASP H 3.500 . 4.500 3.614 2.819 4.129 . 0 0 "[ . 1 . ]" 1
17 1 2 TYR QE 1 3 ASP HA 5.000 2.500 6.000 5.229 4.671 5.671 . 0 0 "[ . 1 . ]" 1
18 1 2 TYR QE 1 3 ASP H 5.000 2.500 6.000 4.586 3.488 5.246 . 0 0 "[ . 1 . ]" 1
19 1 2 TYR H 1 3 ASP H 5.000 2.500 6.000 4.430 4.153 4.651 . 0 0 "[ . 1 . ]" 1
20 1 2 TYR HB3 1 4 PRO HD3 3.500 . 4.500 4.473 4.258 4.537 0.037 15 0 "[ . 1 . ]" 1
21 1 2 TYR HB2 1 4 PRO HD3 5.000 2.500 6.000 5.931 5.709 5.994 . 0 0 "[ . 1 . ]" 1
22 1 2 TYR QD 1 4 PRO HA 3.500 . 4.500 3.401 3.058 3.627 . 0 0 "[ . 1 . ]" 1
23 1 2 TYR QD 1 4 PRO HB3 5.000 2.500 6.000 3.500 3.362 3.771 . 0 0 "[ . 1 . ]" 1
24 1 2 TYR QD 1 4 PRO HD3 3.500 . 4.500 3.249 2.910 3.608 . 0 0 "[ . 1 . ]" 1
25 1 2 TYR QD 1 4 PRO HD2 5.000 2.500 6.000 4.719 4.413 5.086 . 0 0 "[ . 1 . ]" 1
26 1 2 TYR QD 1 4 PRO QG 3.500 . 4.500 4.107 3.997 4.299 . 0 0 "[ . 1 . ]" 1
27 1 2 TYR QE 1 4 PRO HA 2.500 . 3.500 2.166 1.912 2.507 . 0 0 "[ . 1 . ]" 1
28 1 2 TYR QE 1 4 PRO HB3 3.500 . 4.500 3.295 3.081 3.466 . 0 0 "[ . 1 . ]" 1
29 1 2 TYR QE 1 4 PRO HB2 3.500 . 4.500 4.462 4.280 4.522 0.022 4 0 "[ . 1 . ]" 1
30 1 2 TYR QD 1 7 GLY H 5.000 2.500 6.000 5.389 4.970 5.671 . 0 0 "[ . 1 . ]" 1
31 1 2 TYR QE 1 7 GLY HA3 3.500 . 4.500 4.192 3.604 4.521 0.021 6 0 "[ . 1 . ]" 1
32 1 2 TYR QE 1 7 GLY HA2 3.500 . 4.500 2.932 2.211 3.358 . 0 0 "[ . 1 . ]" 1
33 1 2 TYR QE 1 7 GLY H 5.000 2.500 6.000 4.388 3.745 4.822 . 0 0 "[ . 1 . ]" 1
34 1 2 TYR QD 1 8 THR HA 5.000 2.500 6.000 4.521 3.386 5.503 . 0 0 "[ . 1 . ]" 1
35 1 2 TYR QE 1 8 THR HA 3.500 . 4.500 3.376 1.964 4.465 0.036 6 0 "[ . 1 . ]" 1
36 1 2 TYR QE 1 8 THR H 5.000 2.500 6.000 3.770 3.200 4.203 . 0 0 "[ . 1 . ]" 1
37 1 2 TYR HA 1 9 TRP HA 3.500 . 4.500 2.981 1.984 3.887 0.016 6 0 "[ . 1 . ]" 1
38 1 2 TYR HA 1 9 TRP HE3 3.500 . 4.500 2.949 2.226 3.766 . 0 0 "[ . 1 . ]" 1
39 1 2 TYR HB3 1 9 TRP HZ3 5.000 2.500 6.000 3.999 3.578 5.064 . 0 0 "[ . 1 . ]" 1
40 1 2 TYR HB2 1 9 TRP HA 5.000 2.500 6.000 4.358 3.362 5.443 . 0 0 "[ . 1 . ]" 1
41 1 2 TYR HB2 1 9 TRP HE1 5.000 2.500 6.000 5.388 4.577 6.039 0.039 1 0 "[ . 1 . ]" 1
42 1 2 TYR HB2 1 9 TRP HE3 5.000 2.500 6.000 3.597 2.517 4.904 . 0 0 "[ . 1 . ]" 1
43 1 2 TYR HB2 1 9 TRP HH2 3.500 . 4.500 3.048 2.459 3.760 . 0 0 "[ . 1 . ]" 1
44 1 2 TYR HB2 1 9 TRP HZ2 5.000 2.500 6.000 3.948 2.987 4.967 . 0 0 "[ . 1 . ]" 1
45 1 2 TYR HB2 1 9 TRP HZ3 3.500 . 4.500 2.791 2.214 4.008 . 0 0 "[ . 1 . ]" 1
46 1 2 TYR QD 1 9 TRP HA 3.500 . 4.500 3.309 2.379 4.092 . 0 0 "[ . 1 . ]" 1
47 1 2 TYR QD 1 9 TRP HB3 5.000 2.500 6.000 4.983 4.342 5.777 . 0 0 "[ . 1 . ]" 1
48 1 2 TYR QD 1 9 TRP HB2 5.000 2.500 6.000 4.759 4.202 5.312 . 0 0 "[ . 1 . ]" 1
49 1 2 TYR QD 1 9 TRP HD1 3.500 . 4.500 4.499 4.268 4.597 0.097 5 0 "[ . 1 . ]" 1
50 1 2 TYR QD 1 9 TRP HE1 3.500 . 4.500 4.062 3.714 4.464 . 0 0 "[ . 1 . ]" 1
51 1 2 TYR QD 1 9 TRP HE3 5.000 2.500 6.000 3.658 3.135 4.602 . 0 0 "[ . 1 . ]" 1
52 1 2 TYR QD 1 9 TRP HH2 5.000 2.500 6.000 4.324 3.649 4.740 . 0 0 "[ . 1 . ]" 1
53 1 2 TYR QD 1 9 TRP H 5.000 2.500 6.000 4.352 3.298 5.344 . 0 0 "[ . 1 . ]" 1
54 1 2 TYR QD 1 9 TRP HZ2 5.000 2.500 6.000 3.999 3.339 4.500 . 0 0 "[ . 1 . ]" 1
55 1 2 TYR QD 1 9 TRP HZ3 5.000 2.500 6.000 4.176 3.724 4.922 . 0 0 "[ . 1 . ]" 1
56 1 2 TYR QE 1 9 TRP HB2 5.000 2.500 6.000 5.285 4.149 6.025 0.025 2 0 "[ . 1 . ]" 1
57 1 2 TYR QE 1 9 TRP HD1 5.000 2.500 6.000 4.800 4.228 5.339 . 0 0 "[ . 1 . ]" 1
58 1 2 TYR QE 1 9 TRP HE1 5.000 2.500 6.000 4.766 4.010 5.405 . 0 0 "[ . 1 . ]" 1
59 1 2 TYR QE 1 9 TRP H 5.000 2.500 6.000 4.279 3.534 5.457 . 0 0 "[ . 1 . ]" 1
60 1 2 TYR H 1 9 TRP HE3 5.000 2.500 6.000 4.317 3.210 5.285 . 0 0 "[ . 1 . ]" 1
61 1 2 TYR H 1 9 TRP HZ3 5.000 2.500 6.000 2.961 2.501 3.655 . 0 0 "[ . 1 . ]" 1
62 1 3 ASP H 1 3 ASP HB3 2.500 . 3.500 2.853 2.545 3.181 . 0 0 "[ . 1 . ]" 1
63 1 3 ASP H 1 3 ASP HB2 2.500 . 3.500 2.459 2.172 3.029 . 0 0 "[ . 1 . ]" 1
64 1 3 ASP HA 1 4 PRO HD3 3.500 . 4.500 2.087 2.044 2.141 . 0 0 "[ . 1 . ]" 1
65 1 3 ASP HA 1 4 PRO HD2 3.500 . 4.500 2.117 2.080 2.154 . 0 0 "[ . 1 . ]" 1
66 1 3 ASP HB3 1 4 PRO HD2 5.000 2.500 6.000 4.261 3.992 4.482 . 0 0 "[ . 1 . ]" 1
67 1 3 ASP HB2 1 4 PRO HD3 5.000 2.500 6.000 4.700 4.556 4.821 . 0 0 "[ . 1 . ]" 1
68 1 3 ASP H 1 4 PRO HD3 5.000 2.500 6.000 4.307 4.073 4.399 . 0 0 "[ . 1 . ]" 1
69 1 3 ASP HA 1 5 GLU H 3.500 . 4.500 3.550 3.403 3.807 . 0 0 "[ . 1 . ]" 1
70 1 3 ASP HB3 1 5 GLU H 5.000 2.500 6.000 3.855 3.082 4.453 . 0 0 "[ . 1 . ]" 1
71 1 3 ASP HB3 1 6 THR MG 3.500 . 4.500 3.767 2.148 4.516 0.016 18 0 "[ . 1 . ]" 1
72 1 3 ASP HB3 1 6 THR H 3.500 . 4.500 3.034 2.469 3.519 . 0 0 "[ . 1 . ]" 1
73 1 3 ASP HB2 1 6 THR H 5.000 2.500 6.000 4.591 4.200 5.041 . 0 0 "[ . 1 . ]" 1
74 1 3 ASP H 1 6 THR MG 5.000 2.500 6.000 5.767 4.356 5.994 . 0 0 "[ . 1 . ]" 1
75 1 3 ASP HB3 1 7 GLY H 3.500 . 4.500 3.112 2.179 4.138 . 0 0 "[ . 1 . ]" 1
76 1 3 ASP HB2 1 7 GLY H 5.000 2.500 6.000 4.713 3.644 5.716 . 0 0 "[ . 1 . ]" 1
77 1 3 ASP HB3 1 8 THR HB 5.000 2.500 6.000 5.050 3.885 5.955 . 0 0 "[ . 1 . ]" 1
78 1 3 ASP HB3 1 8 THR H 3.500 . 4.500 3.393 2.445 4.267 . 0 0 "[ . 1 . ]" 1
79 1 3 ASP HB2 1 8 THR H 5.000 2.500 6.000 4.408 3.292 5.773 . 0 0 "[ . 1 . ]" 1
80 1 3 ASP H 1 8 THR H 3.500 . 4.500 3.459 2.375 4.250 . 0 0 "[ . 1 . ]" 1
81 1 4 PRO HA 1 4 PRO HB3 2.500 . 3.500 2.304 2.301 2.306 . 0 0 "[ . 1 . ]" 1
82 1 4 PRO HA 1 4 PRO HB2 2.500 . 3.500 2.750 2.746 2.752 . 0 0 "[ . 1 . ]" 1
83 1 4 PRO HB3 1 4 PRO HD3 3.500 . 4.500 3.331 3.281 3.358 . 0 0 "[ . 1 . ]" 1
84 1 4 PRO HB3 1 4 PRO HD2 3.500 . 4.500 3.986 3.979 3.988 . 0 0 "[ . 1 . ]" 1
85 1 4 PRO HD3 1 4 PRO QG 2.500 . 3.500 2.219 2.215 2.226 . 0 0 "[ . 1 . ]" 1
86 1 4 PRO HD2 1 4 PRO QG 2.500 . 3.500 2.204 2.203 2.206 . 0 0 "[ . 1 . ]" 1
87 1 4 PRO HA 1 5 GLU H 3.500 . 4.500 3.474 3.363 3.571 . 0 0 "[ . 1 . ]" 1
88 1 4 PRO HB3 1 5 GLU H 5.000 2.500 6.000 4.306 4.110 4.472 . 0 0 "[ . 1 . ]" 1
89 1 4 PRO HB2 1 5 GLU HA 5.000 2.500 6.000 4.207 4.080 4.327 . 0 0 "[ . 1 . ]" 1
90 1 4 PRO HB2 1 5 GLU H 3.500 . 4.500 3.564 3.202 3.866 . 0 0 "[ . 1 . ]" 1
91 1 4 PRO HD3 1 5 GLU H 5.000 2.500 6.000 3.719 3.642 3.804 . 0 0 "[ . 1 . ]" 1
92 1 4 PRO HD2 1 5 GLU H 3.500 . 4.500 2.414 2.268 2.616 . 0 0 "[ . 1 . ]" 1
93 1 4 PRO QG 1 5 GLU HA 5.000 2.500 6.000 4.424 4.289 4.588 . 0 0 "[ . 1 . ]" 1
94 1 4 PRO QG 1 5 GLU H 3.500 . 4.500 2.937 2.515 3.351 . 0 0 "[ . 1 . ]" 1
95 1 4 PRO HA 1 6 THR H 5.000 2.500 6.000 4.323 3.483 4.942 . 0 0 "[ . 1 . ]" 1
96 1 4 PRO HA 1 7 GLY H 3.500 . 4.500 3.708 2.895 4.480 . 0 0 "[ . 1 . ]" 1
97 1 5 GLU HA 1 5 GLU QB 2.500 . 3.500 2.471 2.355 2.547 . 0 0 "[ . 1 . ]" 1
98 1 5 GLU HA 1 5 GLU QG 3.500 . 4.500 2.265 1.983 2.884 0.017 2 0 "[ . 1 . ]" 1
99 1 5 GLU H 1 5 GLU HA 2.500 . 3.500 2.876 2.805 2.948 . 0 0 "[ . 1 . ]" 1
100 1 5 GLU QB 1 5 GLU QG 2.000 . 2.800 2.059 2.031 2.097 . 0 0 "[ . 1 . ]" 1
101 1 5 GLU H 1 5 GLU QB 2.500 . 3.500 2.219 2.074 2.347 . 0 0 "[ . 1 . ]" 1
102 1 5 GLU H 1 5 GLU QG 3.500 . 4.500 3.460 2.424 4.073 . 0 0 "[ . 1 . ]" 1
103 1 5 GLU HA 1 6 THR H 3.500 . 4.500 3.543 3.421 3.592 . 0 0 "[ . 1 . ]" 1
104 1 5 GLU QB 1 6 THR MG 5.000 2.500 6.000 3.917 2.475 5.066 0.025 9 0 "[ . 1 . ]" 1
105 1 5 GLU QB 1 6 THR H 2.500 . 3.500 2.594 2.260 3.070 . 0 0 "[ . 1 . ]" 1
106 1 5 GLU QG 1 6 THR H 5.000 2.500 6.000 4.139 3.396 4.452 . 0 0 "[ . 1 . ]" 1
107 1 5 GLU H 1 6 THR MG 5.000 2.500 6.000 5.128 3.974 6.012 0.012 8 0 "[ . 1 . ]" 1
108 1 5 GLU H 1 6 THR H 2.500 . 3.500 2.650 2.405 2.981 . 0 0 "[ . 1 . ]" 1
109 1 5 GLU HA 1 7 GLY H 5.000 2.500 6.000 5.009 4.238 5.585 . 0 0 "[ . 1 . ]" 1
110 1 5 GLU QB 1 7 GLY H 5.000 2.500 6.000 4.521 4.087 5.059 . 0 0 "[ . 1 . ]" 1
111 1 6 THR HA 1 6 THR MG 2.500 . 3.500 2.441 2.173 3.185 . 0 0 "[ . 1 . ]" 1
112 1 6 THR H 1 6 THR HB 3.500 . 4.500 3.036 2.368 3.870 . 0 0 "[ . 1 . ]" 1
113 1 6 THR H 1 6 THR MG 3.500 . 4.500 3.144 2.001 3.881 . 0 0 "[ . 1 . ]" 1
114 1 6 THR HA 1 7 GLY H 3.500 . 4.500 3.527 3.358 3.587 . 0 0 "[ . 1 . ]" 1
115 1 6 THR HB 1 7 GLY H 3.500 . 4.500 3.172 2.062 4.347 . 0 0 "[ . 1 . ]" 1
116 1 6 THR MG 1 7 GLY HA3 5.000 2.500 6.000 4.637 3.593 5.627 . 0 0 "[ . 1 . ]" 1
117 1 6 THR MG 1 7 GLY HA2 5.000 2.500 6.000 5.006 4.037 5.813 . 0 0 "[ . 1 . ]" 1
118 1 6 THR MG 1 7 GLY H 5.000 2.500 6.000 3.416 2.480 4.242 0.020 5 0 "[ . 1 . ]" 1
119 1 6 THR H 1 7 GLY HA2 5.000 2.500 6.000 4.446 4.109 4.714 . 0 0 "[ . 1 . ]" 1
120 1 6 THR H 1 7 GLY H 2.500 . 3.500 2.256 2.004 2.685 . 0 0 "[ . 1 . ]" 1
121 1 6 THR HB 1 8 THR H 5.000 2.500 6.000 4.275 2.582 5.836 . 0 0 "[ . 1 . ]" 1
122 1 7 GLY H 1 7 GLY HA3 2.500 . 3.500 2.954 2.857 2.993 . 0 0 "[ . 1 . ]" 1
123 1 7 GLY H 1 7 GLY HA2 2.500 . 3.500 2.419 2.344 2.558 . 0 0 "[ . 1 . ]" 1
124 1 7 GLY HA3 1 8 THR H 3.500 . 4.500 3.547 3.444 3.590 . 0 0 "[ . 1 . ]" 1
125 1 7 GLY HA2 1 8 THR H 3.500 . 4.500 2.685 2.355 3.101 . 0 0 "[ . 1 . ]" 1
126 1 7 GLY H 1 8 THR H 2.500 . 3.500 2.583 1.838 2.954 . 0 0 "[ . 1 . ]" 1
127 1 8 THR HA 1 8 THR MG 3.500 . 4.500 2.156 1.930 3.167 0.070 15 0 "[ . 1 . ]" 1
128 1 8 THR H 1 8 THR HA 2.500 . 3.500 2.936 2.918 2.976 . 0 0 "[ . 1 . ]" 1
129 1 8 THR H 1 8 THR HB 3.500 . 4.500 3.365 3.091 3.723 . 0 0 "[ . 1 . ]" 1
130 1 8 THR H 1 8 THR MG 3.500 . 4.500 3.861 2.121 4.056 . 0 0 "[ . 1 . ]" 1
131 1 8 THR HA 1 9 TRP HB2 5.000 2.500 6.000 4.509 4.104 5.306 . 0 0 "[ . 1 . ]" 1
132 1 8 THR HA 1 9 TRP HD1 5.000 2.500 6.000 5.322 3.982 6.074 0.074 7 0 "[ . 1 . ]" 1
133 1 8 THR HA 1 9 TRP HE3 5.000 2.500 6.000 6.114 5.977 6.179 0.179 14 0 "[ . 1 . ]" 1
134 1 8 THR HA 1 9 TRP H 2.500 . 3.500 2.329 2.177 2.511 . 0 0 "[ . 1 . ]" 1
135 1 8 THR HB 1 9 TRP HB2 5.000 2.500 6.000 5.299 4.392 5.907 . 0 0 "[ . 1 . ]" 1
136 1 8 THR HB 1 9 TRP H 2.500 . 3.500 3.270 2.447 3.537 0.037 6 0 "[ . 1 . ]" 1
137 1 8 THR MG 1 9 TRP HB2 5.000 2.500 6.000 4.270 3.858 4.990 . 0 0 "[ . 1 . ]" 1
138 1 8 THR MG 1 9 TRP HD1 5.000 2.500 6.000 5.220 3.070 6.033 0.033 13 0 "[ . 1 . ]" 1
139 1 8 THR MG 1 9 TRP H 3.500 . 4.500 2.474 2.031 3.575 . 0 0 "[ . 1 . ]" 1
140 1 8 THR H 1 9 TRP H 3.500 . 4.500 4.363 4.190 4.422 . 0 0 "[ . 1 . ]" 1
141 1 8 THR HB 1 10 GLY H 5.000 2.500 6.000 3.821 2.523 5.780 . 0 0 "[ . 1 . ]" 1
142 1 9 TRP HA 1 9 TRP HD1 5.000 2.500 6.000 4.378 4.317 4.451 . 0 0 "[ . 1 . ]" 1
143 1 9 TRP HA 1 9 TRP HE3 3.500 . 4.500 2.216 1.813 3.041 0.187 16 0 "[ . 1 . ]" 1
144 1 9 TRP HB3 1 9 TRP HD1 3.500 . 4.500 3.500 3.337 3.790 . 0 0 "[ . 1 . ]" 1
145 1 9 TRP HB3 1 9 TRP HE3 2.500 . 3.500 3.104 2.638 3.366 . 0 0 "[ . 1 . ]" 1
146 1 9 TRP H 1 9 TRP HB3 3.500 . 4.500 3.391 3.217 3.582 . 0 0 "[ . 1 . ]" 1
147 1 9 TRP HB3 1 9 TRP HZ3 5.000 2.500 6.000 5.448 5.048 5.676 . 0 0 "[ . 1 . ]" 1
148 1 9 TRP HB2 1 9 TRP HD1 3.500 . 4.500 2.604 2.567 2.624 . 0 0 "[ . 1 . ]" 1
149 1 9 TRP HB2 1 9 TRP HE1 5.000 2.500 6.000 4.765 4.754 4.773 . 0 0 "[ . 1 . ]" 1
150 1 9 TRP HB2 1 9 TRP HE3 3.500 . 4.500 4.151 4.127 4.185 . 0 0 "[ . 1 . ]" 1
151 1 9 TRP H 1 9 TRP HB2 2.500 . 3.500 2.365 2.083 2.823 . 0 0 "[ . 1 . ]" 1
152 1 9 TRP H 1 9 TRP HD1 3.500 . 4.500 3.744 2.284 4.556 0.056 18 0 "[ . 1 . ]" 1
153 1 9 TRP H 1 9 TRP HE3 3.500 . 4.500 4.639 4.587 4.690 0.190 17 0 "[ . 1 . ]" 1
154 1 9 TRP HA 1 10 GLY H 2.500 . 3.500 2.905 2.205 3.568 0.068 9 0 "[ . 1 . ]" 1
155 1 9 TRP HB3 1 10 GLY H 3.500 . 4.500 3.675 2.086 4.306 . 0 0 "[ . 1 . ]" 1
156 1 9 TRP HB2 1 10 GLY H 5.000 2.500 6.000 3.795 2.489 4.682 0.011 6 0 "[ . 1 . ]" 1
157 1 9 TRP HE3 1 10 GLY H 5.000 2.500 6.000 4.273 2.515 5.972 . 0 0 "[ . 1 . ]" 1
158 1 9 TRP H 1 10 GLY H 3.500 . 4.500 3.320 2.165 4.504 0.004 4 0 "[ . 1 . ]" 1
159 1 10 GLY H 1 10 GLY QA 2.500 . 3.500 2.383 2.236 2.533 . 0 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 2
_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 3 ASP 0.000 0.000 . 0 "[ . 1 . ]"
1 7 GLY 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 3 ASP O 1 7 GLY N 3.300 2.500 3.500 2.839 2.587 3.052 . 0 0 "[ . 1 . ]" 2
2 1 3 ASP O 1 7 GLY H 2.300 . 2.500 2.159 2.066 2.317 . 0 0 "[ . 1 . ]" 2
stop_
save_
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