NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
384125 |
1k9r   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1k9r
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 251
_Distance_constraint_stats_list.Viol_count 354
_Distance_constraint_stats_list.Viol_total 727.242
_Distance_constraint_stats_list.Viol_max 0.867
_Distance_constraint_stats_list.Viol_rms 0.0425
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0072
_Distance_constraint_stats_list.Viol_average_violations_only 0.1027
_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 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 ILE 0.057 0.052 9 0 "[ . 1 . 2]"
1 4 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 ASP 2.783 0.752 18 2 "[ . 1 - . + 2]"
1 6 ASP 0.171 0.098 19 0 "[ . 1 . 2]"
1 7 VAL 0.174 0.174 16 0 "[ . 1 . 2]"
1 8 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 LEU 3.961 0.738 5 3 "[ + -* . 2]"
1 10 PRO 0.370 0.042 10 0 "[ . 1 . 2]"
1 11 ALA 0.005 0.004 18 0 "[ . 1 . 2]"
1 12 GLY 5.705 0.469 15 0 "[ . 1 . 2]"
1 13 TRP 5.595 0.566 15 1 "[ . 1 + 2]"
1 14 GLU 0.244 0.187 13 0 "[ . 1 . 2]"
1 15 MET 5.063 0.183 17 0 "[ . 1 . 2]"
1 16 ALA 2.589 0.183 17 0 "[ . 1 . 2]"
1 17 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 THR 1.740 0.161 9 0 "[ . 1 . 2]"
1 19 SER 1.740 0.161 9 0 "[ . 1 . 2]"
1 20 SER 3.013 0.867 7 1 "[ . + 1 . 2]"
1 21 GLY 3.013 0.867 7 1 "[ . + 1 . 2]"
1 22 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 ARG 0.540 0.061 11 0 "[ . 1 . 2]"
1 24 TYR 5.207 0.295 20 0 "[ . 1 . 2]"
1 25 PHE 7.438 0.295 20 0 "[ . 1 . 2]"
1 26 LEU 0.864 0.427 15 0 "[ . 1 . 2]"
1 27 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 HIS 1.568 0.506 20 1 "[ . 1 . +]"
1 29 ILE 7.680 0.469 15 0 "[ . 1 . 2]"
1 30 ASP 0.617 0.154 15 0 "[ . 1 . 2]"
1 31 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 THR 0.202 0.036 9 0 "[ . 1 . 2]"
1 33 THR 0.202 0.036 9 0 "[ . 1 . 2]"
1 34 THR 0.083 0.026 7 0 "[ . 1 . 2]"
1 35 TRP 0.119 0.049 9 0 "[ . 1 . 2]"
1 36 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 PRO 1.174 0.566 15 1 "[ . 1 + 2]"
1 39 ARG 2.650 0.738 5 3 "[ + -* . 2]"
1 40 LYS 0.175 0.117 7 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 GLU H 1 3 ILE H 5.000 . 5.750 3.535 2.043 4.691 . 0 0 "[ . 1 . 2]" 1
2 1 3 ILE HA 1 4 PRO HD3 3.500 . 3.900 2.331 1.969 2.600 . 0 0 "[ . 1 . 2]" 1
3 1 3 ILE HA 1 4 PRO HD2 3.500 . 3.900 2.293 2.031 2.760 . 0 0 "[ . 1 . 2]" 1
4 1 3 ILE MG 1 4 PRO HD3 4.000 . 4.750 3.899 3.113 4.407 . 0 0 "[ . 1 . 2]" 1
5 1 3 ILE MG 1 4 PRO HD2 4.500 . 5.250 3.071 1.813 3.854 . 0 0 "[ . 1 . 2]" 1
6 1 3 ILE MD 1 40 LYS HB3 4.000 . 4.750 3.435 2.196 4.656 . 0 0 "[ . 1 . 2]" 1
7 1 3 ILE MD 1 40 LYS QG 4.000 . 4.750 2.621 1.748 3.592 0.052 9 0 "[ . 1 . 2]" 1
8 1 3 ILE MD 1 40 LYS QD 5.000 . 5.750 3.033 1.836 4.172 . 0 0 "[ . 1 . 2]" 1
9 1 4 PRO QB 1 5 ASP H 4.000 . 4.750 2.513 1.992 3.987 . 0 0 "[ . 1 . 2]" 1
10 1 4 PRO QG 1 5 ASP H 4.000 . 4.750 3.272 1.905 4.232 . 0 0 "[ . 1 . 2]" 1
11 1 4 PRO QB 1 6 ASP H 4.500 . 5.250 3.476 2.676 4.483 . 0 0 "[ . 1 . 2]" 1
12 1 4 PRO QG 1 6 ASP H 4.000 . 4.750 3.470 2.687 3.986 . 0 0 "[ . 1 . 2]" 1
13 1 5 ASP H 1 5 ASP HB3 3.000 . 3.400 3.044 2.536 3.446 0.046 17 0 "[ . 1 . 2]" 1
14 1 5 ASP H 1 5 ASP HB2 2.500 . 2.800 2.758 1.953 3.552 0.752 18 2 "[ . 1 - . + 2]" 1
15 1 5 ASP H 1 6 ASP H 3.000 . 3.400 3.016 2.253 3.403 0.003 13 0 "[ . 1 . 2]" 1
16 1 5 ASP HA 1 6 ASP H 4.000 . 4.750 2.866 2.458 3.590 . 0 0 "[ . 1 . 2]" 1
17 1 5 ASP HB3 1 6 ASP H 4.000 . 4.750 4.061 2.124 4.660 . 0 0 "[ . 1 . 2]" 1
18 1 5 ASP HB2 1 6 ASP H 4.500 . 5.250 4.357 3.022 4.685 . 0 0 "[ . 1 . 2]" 1
19 1 6 ASP H 1 6 ASP HB3 3.000 . 3.400 3.137 2.415 3.433 0.033 6 0 "[ . 1 . 2]" 1
20 1 6 ASP H 1 6 ASP HB2 3.000 . 3.400 2.531 1.968 3.498 0.098 19 0 "[ . 1 . 2]" 1
21 1 6 ASP H 1 7 VAL H 3.000 . 3.400 2.814 1.972 3.268 . 0 0 "[ . 1 . 2]" 1
22 1 6 ASP HA 1 7 VAL H 4.000 . 4.750 3.333 2.615 3.593 . 0 0 "[ . 1 . 2]" 1
23 1 7 VAL H 1 7 VAL HB 3.000 . 3.400 2.809 2.318 3.574 0.174 16 0 "[ . 1 . 2]" 1
24 1 7 VAL H 1 7 VAL QG 3.000 . 3.400 2.046 1.834 2.321 . 0 0 "[ . 1 . 2]" 1
25 1 7 VAL HA 1 8 PRO HD3 2.500 . 2.800 2.245 2.048 2.334 . 0 0 "[ . 1 . 2]" 1
26 1 7 VAL HA 1 8 PRO HD2 3.000 . 3.400 2.286 2.150 2.570 . 0 0 "[ . 1 . 2]" 1
27 1 7 VAL HB 1 8 PRO HD3 5.000 . 5.750 4.693 3.558 5.043 . 0 0 "[ . 1 . 2]" 1
28 1 7 VAL QG 1 8 PRO HD3 4.000 . 4.750 3.285 3.041 3.640 . 0 0 "[ . 1 . 2]" 1
29 1 7 VAL QG 1 8 PRO HD2 4.000 . 4.750 2.209 1.816 3.318 . 0 0 "[ . 1 . 2]" 1
30 1 8 PRO HA 1 9 LEU H 4.000 . 4.750 3.340 2.846 3.593 . 0 0 "[ . 1 . 2]" 1
31 1 8 PRO QG 1 9 LEU H 3.500 . 3.900 2.479 1.903 3.500 . 0 0 "[ . 1 . 2]" 1
32 1 9 LEU HA 1 10 PRO HD3 3.000 . 3.400 2.265 2.197 2.366 . 0 0 "[ . 1 . 2]" 1
33 1 9 LEU HA 1 10 PRO HD2 3.500 . 3.900 2.452 2.117 2.761 . 0 0 "[ . 1 . 2]" 1
34 1 9 LEU HG 1 10 PRO HD3 4.000 . 4.750 4.089 3.291 4.747 . 0 0 "[ . 1 . 2]" 1
35 1 9 LEU HG 1 10 PRO HD2 4.000 . 4.750 3.708 2.915 4.480 . 0 0 "[ . 1 . 2]" 1
36 1 9 LEU QB 1 10 PRO HD3 4.000 . 4.750 3.587 3.175 4.180 . 0 0 "[ . 1 . 2]" 1
37 1 9 LEU QB 1 10 PRO HD2 5.000 . 5.750 2.411 1.942 3.269 . 0 0 "[ . 1 . 2]" 1
38 1 9 LEU QB 1 13 TRP HB3 4.000 . 4.750 2.308 2.132 2.643 . 0 0 "[ . 1 . 2]" 1
39 1 9 LEU QD 1 13 TRP HB3 5.000 . 5.750 2.553 2.252 2.760 . 0 0 "[ . 1 . 2]" 1
40 1 9 LEU QD 1 13 TRP HB2 5.000 . 5.750 3.725 3.456 3.904 . 0 0 "[ . 1 . 2]" 1
41 1 9 LEU QD 1 13 TRP HE3 5.000 . 5.750 2.233 2.018 2.691 . 0 0 "[ . 1 . 2]" 1
42 1 9 LEU QD 1 25 PHE QD 4.000 . 4.750 1.731 1.664 1.835 0.136 7 0 "[ . 1 . 2]" 1
43 1 9 LEU HA 1 39 ARG HB2 4.000 . 4.750 4.123 2.514 4.760 0.010 9 0 "[ . 1 . 2]" 1
44 1 9 LEU HA 1 39 ARG HB3 5.000 . 5.750 4.850 2.590 5.755 0.005 9 0 "[ . 1 . 2]" 1
45 1 9 LEU HA 1 39 ARG HD2 5.000 . 5.750 5.130 2.982 6.488 0.738 5 3 "[ + -* . 2]" 1
46 1 10 PRO HA 1 11 ALA H 2.500 . 2.800 2.717 2.357 2.804 0.004 18 0 "[ . 1 . 2]" 1
47 1 10 PRO HB3 1 11 ALA H 4.000 . 4.750 3.286 3.218 3.688 . 0 0 "[ . 1 . 2]" 1
48 1 10 PRO HB2 1 11 ALA H 3.000 . 3.400 2.110 1.940 2.966 . 0 0 "[ . 1 . 2]" 1
49 1 10 PRO HA 1 13 TRP HD1 4.000 . 4.750 4.734 4.471 4.792 0.042 10 0 "[ . 1 . 2]" 1
50 1 10 PRO HB3 1 13 TRP HD1 4.000 . 4.750 4.616 4.477 4.707 . 0 0 "[ . 1 . 2]" 1
51 1 10 PRO HB2 1 13 TRP HD1 4.000 . 4.750 3.410 3.296 3.468 . 0 0 "[ . 1 . 2]" 1
52 1 10 PRO HG3 1 13 TRP HD1 4.500 . 5.250 3.800 3.677 4.027 . 0 0 "[ . 1 . 2]" 1
53 1 10 PRO HD3 1 13 TRP HD1 4.000 . 4.750 4.465 4.141 4.757 0.007 10 0 "[ . 1 . 2]" 1
54 1 10 PRO HD2 1 13 TRP HD1 3.000 . 3.400 3.083 2.724 3.406 0.006 16 0 "[ . 1 . 2]" 1
55 1 10 PRO HG3 1 38 PRO HB2 4.500 . 5.250 4.661 3.571 5.263 0.013 12 0 "[ . 1 . 2]" 1
56 1 11 ALA HA 1 12 GLY H 2.500 . 2.800 2.469 2.371 2.518 . 0 0 "[ . 1 . 2]" 1
57 1 11 ALA MB 1 12 GLY H 3.000 . 3.400 2.502 2.361 2.663 . 0 0 "[ . 1 . 2]" 1
58 1 11 ALA HA 1 13 TRP H 3.000 . 3.400 3.142 3.093 3.303 . 0 0 "[ . 1 . 2]" 1
59 1 11 ALA MB 1 13 TRP H 5.000 . 5.750 4.179 4.117 4.362 . 0 0 "[ . 1 . 2]" 1
60 1 12 GLY H 1 13 TRP H 2.500 . 2.800 2.630 2.490 2.679 . 0 0 "[ . 1 . 2]" 1
61 1 12 GLY HA3 1 13 TRP H 4.000 . 4.750 3.430 3.406 3.469 . 0 0 "[ . 1 . 2]" 1
62 1 12 GLY HA2 1 13 TRP H 4.000 . 4.750 3.166 3.080 3.218 . 0 0 "[ . 1 . 2]" 1
63 1 12 GLY HA2 1 29 ILE MG 4.000 . 4.750 4.587 3.164 5.077 0.327 17 0 "[ . 1 . 2]" 1
64 1 12 GLY HA2 1 29 ILE MD 5.000 . 5.750 4.519 3.902 6.164 0.414 9 0 "[ . 1 . 2]" 1
65 1 12 GLY HA2 1 29 ILE QG 4.500 . 5.250 3.865 3.215 5.719 0.469 15 0 "[ . 1 . 2]" 1
66 1 13 TRP H 1 13 TRP HD1 3.000 . 3.400 3.458 3.424 3.478 0.078 13 0 "[ . 1 . 2]" 1
67 1 13 TRP HA 1 13 TRP HD1 4.000 . 4.750 3.795 3.628 3.834 . 0 0 "[ . 1 . 2]" 1
68 1 13 TRP HA 1 13 TRP HE3 5.000 . 5.750 3.195 3.140 3.444 . 0 0 "[ . 1 . 2]" 1
69 1 13 TRP HA 1 14 GLU H 3.000 . 3.400 2.295 2.268 2.357 . 0 0 "[ . 1 . 2]" 1
70 1 13 TRP HB3 1 14 GLU H 5.000 . 5.750 3.158 2.955 3.287 . 0 0 "[ . 1 . 2]" 1
71 1 13 TRP HB2 1 14 GLU H 4.000 . 4.750 4.300 4.188 4.371 . 0 0 "[ . 1 . 2]" 1
72 1 13 TRP HE3 1 14 GLU H 4.000 . 4.750 2.851 2.533 3.073 . 0 0 "[ . 1 . 2]" 1
73 1 13 TRP HE3 1 25 PHE HA 4.000 . 4.750 3.723 3.618 3.800 . 0 0 "[ . 1 . 2]" 1
74 1 13 TRP HE3 1 25 PHE HB3 3.500 . 3.900 2.150 1.921 2.306 . 0 0 "[ . 1 . 2]" 1
75 1 13 TRP HE3 1 25 PHE HB2 4.000 . 4.750 3.658 3.319 3.867 . 0 0 "[ . 1 . 2]" 1
76 1 13 TRP HE3 1 25 PHE QD 4.000 . 4.750 3.450 3.373 3.541 . 0 0 "[ . 1 . 2]" 1
77 1 13 TRP HZ3 1 25 PHE H 5.000 . 5.750 3.917 3.679 3.991 . 0 0 "[ . 1 . 2]" 1
78 1 13 TRP HZ3 1 25 PHE HA 5.000 . 5.750 3.839 3.760 4.059 . 0 0 "[ . 1 . 2]" 1
79 1 13 TRP HZ3 1 25 PHE HB3 3.000 . 3.400 2.054 1.949 2.252 . 0 0 "[ . 1 . 2]" 1
80 1 13 TRP HZ3 1 25 PHE HB2 3.000 . 3.400 2.100 1.905 2.218 . 0 0 "[ . 1 . 2]" 1
81 1 13 TRP HH2 1 25 PHE HB3 4.000 . 4.750 4.342 4.214 4.613 . 0 0 "[ . 1 . 2]" 1
82 1 13 TRP HH2 1 25 PHE HB2 3.500 . 3.900 4.003 3.983 4.052 0.152 10 0 "[ . 1 . 2]" 1
83 1 13 TRP HE3 1 26 LEU H 5.000 . 5.750 4.184 3.984 4.501 . 0 0 "[ . 1 . 2]" 1
84 1 13 TRP HA 1 27 ASN HA 4.000 . 4.750 2.541 1.951 2.826 . 0 0 "[ . 1 . 2]" 1
85 1 13 TRP HE1 1 27 ASN HD22 5.000 . 5.750 3.418 2.779 4.842 . 0 0 "[ . 1 . 2]" 1
86 1 13 TRP HE1 1 27 ASN HD21 4.000 . 4.750 3.773 3.569 4.392 . 0 0 "[ . 1 . 2]" 1
87 1 13 TRP HZ2 1 27 ASN QB 5.000 . 5.750 3.241 3.056 3.613 . 0 0 "[ . 1 . 2]" 1
88 1 13 TRP HZ2 1 27 ASN HD22 5.000 . 5.750 3.013 2.796 3.325 . 0 0 "[ . 1 . 2]" 1
89 1 13 TRP HZ2 1 27 ASN HD21 3.000 . 3.400 2.065 1.949 2.544 . 0 0 "[ . 1 . 2]" 1
90 1 13 TRP HZ3 1 27 ASN QB 3.000 . 3.400 3.309 3.165 3.362 . 0 0 "[ . 1 . 2]" 1
91 1 13 TRP HH2 1 27 ASN QB 4.000 . 4.750 2.857 2.631 3.427 . 0 0 "[ . 1 . 2]" 1
92 1 13 TRP HH2 1 27 ASN HD21 4.000 . 4.750 3.130 2.547 3.297 . 0 0 "[ . 1 . 2]" 1
93 1 13 TRP HA 1 28 HIS H 4.000 . 4.750 2.850 2.622 3.343 . 0 0 "[ . 1 . 2]" 1
94 1 13 TRP HD1 1 29 ILE HB 5.000 . 5.750 5.625 5.231 5.753 0.003 19 0 "[ . 1 . 2]" 1
95 1 13 TRP HD1 1 29 ILE QG 5.000 . 5.750 3.752 2.733 4.344 . 0 0 "[ . 1 . 2]" 1
96 1 13 TRP HE1 1 29 ILE HB 4.000 . 4.750 4.785 4.764 4.850 0.100 15 0 "[ . 1 . 2]" 1
97 1 13 TRP HE1 1 29 ILE MD 5.000 . 5.750 2.588 1.770 3.250 0.030 15 0 "[ . 1 . 2]" 1
98 1 13 TRP HE1 1 29 ILE QG 4.000 . 4.750 3.618 2.680 3.934 . 0 0 "[ . 1 . 2]" 1
99 1 13 TRP HE3 1 34 THR MG 5.000 . 5.750 3.974 3.805 4.405 . 0 0 "[ . 1 . 2]" 1
100 1 13 TRP HZ3 1 34 THR MG 3.000 . 3.400 1.929 1.848 2.595 . 0 0 "[ . 1 . 2]" 1
101 1 13 TRP HH2 1 34 THR HB 5.000 . 5.750 2.886 1.926 3.302 . 0 0 "[ . 1 . 2]" 1
102 1 13 TRP HH2 1 34 THR MG 4.000 . 4.750 1.977 1.774 2.466 0.026 7 0 "[ . 1 . 2]" 1
103 1 13 TRP HE3 1 38 PRO QG 5.000 . 5.750 4.851 4.359 5.185 . 0 0 "[ . 1 . 2]" 1
104 1 13 TRP HZ3 1 38 PRO HD2 5.500 . 6.250 5.554 4.844 6.816 0.566 15 1 "[ . 1 + 2]" 1
105 1 14 GLU HA 1 15 MET H 2.500 . 2.800 2.357 2.328 2.458 . 0 0 "[ . 1 . 2]" 1
106 1 14 GLU HA 1 15 MET ME 4.000 . 4.750 3.537 3.330 3.781 . 0 0 "[ . 1 . 2]" 1
107 1 14 GLU HB3 1 15 MET H 4.000 . 4.750 4.142 4.093 4.278 . 0 0 "[ . 1 . 2]" 1
108 1 14 GLU HB2 1 15 MET H 4.000 . 4.750 4.699 4.678 4.736 . 0 0 "[ . 1 . 2]" 1
109 1 14 GLU QG 1 15 MET H 5.000 . 5.750 4.052 3.918 4.461 . 0 0 "[ . 1 . 2]" 1
110 1 14 GLU HB3 1 16 ALA MB 5.000 . 5.750 3.326 3.262 3.369 . 0 0 "[ . 1 . 2]" 1
111 1 14 GLU HB2 1 16 ALA MB 4.000 . 4.750 4.723 4.666 4.781 0.031 17 0 "[ . 1 . 2]" 1
112 1 14 GLU QG 1 16 ALA MB 5.000 . 5.750 4.221 4.039 4.265 . 0 0 "[ . 1 . 2]" 1
113 1 14 GLU HB3 1 26 LEU HB3 3.000 . 3.400 2.757 2.078 3.587 0.187 13 0 "[ . 1 . 2]" 1
114 1 14 GLU H 1 27 ASN HA 5.000 . 5.750 3.530 3.025 3.770 . 0 0 "[ . 1 . 2]" 1
115 1 14 GLU QG 1 28 HIS HD2 4.000 . 4.750 3.878 3.463 4.229 . 0 0 "[ . 1 . 2]" 1
116 1 15 MET H 1 15 MET HB2 3.000 . 3.400 3.554 3.548 3.562 0.162 13 0 "[ . 1 . 2]" 1
117 1 15 MET H 1 15 MET HB3 3.000 . 3.400 2.616 2.574 2.662 . 0 0 "[ . 1 . 2]" 1
118 1 15 MET HA 1 16 ALA H 2.500 . 2.800 2.170 2.148 2.187 . 0 0 "[ . 1 . 2]" 1
119 1 15 MET HB2 1 16 ALA H 3.000 . 3.400 3.499 3.451 3.583 0.183 17 0 "[ . 1 . 2]" 1
120 1 15 MET HB3 1 16 ALA H 4.000 . 4.750 4.314 4.294 4.347 . 0 0 "[ . 1 . 2]" 1
121 1 15 MET HG2 1 16 ALA H 4.000 . 4.750 4.719 4.693 4.759 0.009 9 0 "[ . 1 . 2]" 1
122 1 15 MET HA 1 25 PHE QD 3.000 . 3.400 2.708 2.447 2.788 . 0 0 "[ . 1 . 2]" 1
123 1 15 MET HB2 1 25 PHE QD 4.000 . 4.750 3.429 3.320 3.597 . 0 0 "[ . 1 . 2]" 1
124 1 15 MET HB3 1 25 PHE QD 4.000 . 4.750 2.214 2.091 2.328 . 0 0 "[ . 1 . 2]" 1
125 1 15 MET ME 1 25 PHE QD 5.000 . 5.750 2.750 2.570 2.908 . 0 0 "[ . 1 . 2]" 1
126 1 15 MET HA 1 26 LEU H 4.000 . 4.750 3.318 3.140 3.522 . 0 0 "[ . 1 . 2]" 1
127 1 16 ALA HA 1 17 LYS H 3.000 . 3.400 3.020 2.770 3.363 . 0 0 "[ . 1 . 2]" 1
128 1 16 ALA MB 1 17 LYS H 3.000 . 3.400 1.876 1.805 2.040 . 0 0 "[ . 1 . 2]" 1
129 1 16 ALA H 1 24 TYR H 3.000 . 3.400 3.345 3.005 3.483 0.083 18 0 "[ . 1 . 2]" 1
130 1 16 ALA H 1 25 PHE HA 5.000 . 5.750 2.804 2.623 2.942 . 0 0 "[ . 1 . 2]" 1
131 1 17 LYS HA 1 18 THR H 3.000 . 3.400 2.290 2.182 2.359 . 0 0 "[ . 1 . 2]" 1
132 1 17 LYS HB3 1 18 THR H 4.000 . 4.750 3.574 2.668 4.202 . 0 0 "[ . 1 . 2]" 1
133 1 17 LYS HA 1 24 TYR H 5.000 . 5.750 2.071 1.914 2.464 . 0 0 "[ . 1 . 2]" 1
134 1 17 LYS HA 1 24 TYR QD 5.000 . 5.750 2.586 2.085 2.976 . 0 0 "[ . 1 . 2]" 1
135 1 17 LYS HA 1 24 TYR QE 4.000 . 4.750 3.867 3.375 4.109 . 0 0 "[ . 1 . 2]" 1
136 1 18 THR HA 1 19 SER H 2.500 . 2.800 2.716 2.565 2.828 0.028 6 0 "[ . 1 . 2]" 1
137 1 18 THR HB 1 19 SER H 3.000 . 3.400 3.481 3.453 3.561 0.161 9 0 "[ . 1 . 2]" 1
138 1 18 THR H 1 22 GLN H 5.000 . 5.750 3.560 3.292 4.548 . 0 0 "[ . 1 . 2]" 1
139 1 18 THR MG 1 22 GLN QB 4.500 . 5.250 3.047 2.715 3.226 . 0 0 "[ . 1 . 2]" 1
140 1 18 THR H 1 23 ARG HA 5.000 . 5.750 3.748 3.505 3.908 . 0 0 "[ . 1 . 2]" 1
141 1 18 THR HB 1 24 TYR QE 3.000 . 3.400 3.163 2.950 3.338 . 0 0 "[ . 1 . 2]" 1
142 1 18 THR MG 1 24 TYR QD 4.000 . 4.750 2.654 2.157 3.043 . 0 0 "[ . 1 . 2]" 1
143 1 18 THR MG 1 35 TRP HE3 3.000 . 3.400 3.066 3.035 3.096 . 0 0 "[ . 1 . 2]" 1
144 1 18 THR MG 1 35 TRP HZ2 5.000 . 5.750 3.987 3.786 4.126 . 0 0 "[ . 1 . 2]" 1
145 1 18 THR MG 1 35 TRP HZ3 4.000 . 4.750 1.841 1.803 1.888 . 0 0 "[ . 1 . 2]" 1
146 1 19 SER H 1 20 SER H 4.000 . 4.750 4.327 3.030 4.712 . 0 0 "[ . 1 . 2]" 1
147 1 19 SER HA 1 20 SER H 4.000 . 4.750 2.999 2.336 3.587 . 0 0 "[ . 1 . 2]" 1
148 1 19 SER QB 1 20 SER H 4.000 . 4.750 2.662 1.891 4.051 . 0 0 "[ . 1 . 2]" 1
149 1 20 SER H 1 21 GLY H 3.000 . 3.400 2.214 1.901 3.536 0.136 14 0 "[ . 1 . 2]" 1
150 1 20 SER HA 1 21 GLY H 3.000 . 3.400 3.488 3.335 3.552 0.152 14 0 "[ . 1 . 2]" 1
151 1 20 SER HB2 1 21 GLY H 5.000 . 5.750 3.415 2.311 4.303 . 0 0 "[ . 1 . 2]" 1
152 1 20 SER HB3 1 21 GLY H 3.000 . 3.400 3.067 2.183 4.267 0.867 7 1 "[ . + 1 . 2]" 1
153 1 21 GLY H 1 22 GLN H 3.000 . 3.400 2.621 1.939 3.318 . 0 0 "[ . 1 . 2]" 1
154 1 21 GLY HA3 1 22 GLN H 5.000 . 5.750 3.460 3.025 3.588 . 0 0 "[ . 1 . 2]" 1
155 1 21 GLY HA2 1 22 GLN H 5.000 . 5.750 2.783 2.303 3.496 . 0 0 "[ . 1 . 2]" 1
156 1 22 GLN H 1 22 GLN QB . . 3.400 2.605 2.088 2.889 . 0 0 "[ . 1 . 2]" 1
157 1 22 GLN H 1 23 ARG H 5.000 . 5.750 4.347 4.044 4.679 . 0 0 "[ . 1 . 2]" 1
158 1 22 GLN HA 1 23 ARG H 2.500 . 2.800 2.286 2.219 2.407 . 0 0 "[ . 1 . 2]" 1
159 1 22 GLN QB 1 23 ARG H 4.000 . 4.750 3.260 2.650 3.747 . 0 0 "[ . 1 . 2]" 1
160 1 22 GLN QG 1 23 ARG H 5.000 . 5.750 3.627 1.943 4.478 . 0 0 "[ . 1 . 2]" 1
161 1 22 GLN QB 1 35 TRP HZ3 4.000 . 4.750 2.324 2.119 2.449 . 0 0 "[ . 1 . 2]" 1
162 1 22 GLN QB 1 35 TRP HH2 4.000 . 4.750 4.426 4.147 4.627 . 0 0 "[ . 1 . 2]" 1
163 1 22 GLN QG 1 35 TRP HZ3 4.000 . 4.750 3.726 3.201 4.136 . 0 0 "[ . 1 . 2]" 1
164 1 22 GLN QG 1 35 TRP HH2 5.000 . 5.750 5.403 5.011 5.547 . 0 0 "[ . 1 . 2]" 1
165 1 23 ARG HA 1 24 TYR H 3.000 . 3.400 2.173 2.148 2.197 . 0 0 "[ . 1 . 2]" 1
166 1 23 ARG HB2 1 24 TYR H 4.500 . 5.250 4.515 4.323 4.604 . 0 0 "[ . 1 . 2]" 1
167 1 23 ARG HB3 1 24 TYR H 4.000 . 4.750 3.649 3.234 3.859 . 0 0 "[ . 1 . 2]" 1
168 1 23 ARG QG 1 24 TYR H 3.000 . 3.400 3.425 3.389 3.461 0.061 11 0 "[ . 1 . 2]" 1
169 1 23 ARG HD3 1 24 TYR H 5.000 . 5.750 5.094 4.186 5.751 0.001 11 0 "[ . 1 . 2]" 1
170 1 23 ARG HD2 1 24 TYR H 5.000 . 5.750 5.018 3.963 5.617 . 0 0 "[ . 1 . 2]" 1
171 1 24 TYR H 1 24 TYR QD 3.000 . 3.400 1.890 1.818 2.081 . 0 0 "[ . 1 . 2]" 1
172 1 24 TYR HA 1 24 TYR QD 4.000 . 4.750 3.602 3.522 3.727 . 0 0 "[ . 1 . 2]" 1
173 1 24 TYR HB2 1 24 TYR QD 2.500 . 2.800 2.399 2.353 2.463 . 0 0 "[ . 1 . 2]" 1
174 1 24 TYR HB3 1 24 TYR QD 2.500 . 2.800 2.692 2.439 2.792 . 0 0 "[ . 1 . 2]" 1
175 1 24 TYR HA 1 25 PHE H 3.000 . 3.400 2.508 2.422 2.601 . 0 0 "[ . 1 . 2]" 1
176 1 24 TYR HA 1 25 PHE QD 3.500 . 3.900 2.359 2.232 2.497 . 0 0 "[ . 1 . 2]" 1
177 1 24 TYR HB2 1 25 PHE H 3.000 . 3.400 2.499 2.349 2.668 . 0 0 "[ . 1 . 2]" 1
178 1 24 TYR HB3 1 25 PHE H 3.500 . 3.900 3.870 3.781 3.969 0.069 20 0 "[ . 1 . 2]" 1
179 1 24 TYR QD 1 25 PHE H 3.000 . 3.400 3.349 2.494 3.695 0.295 20 0 "[ . 1 . 2]" 1
180 1 24 TYR QD 1 26 LEU HB2 5.500 . 7.000 4.146 3.650 4.478 . 0 0 "[ . 1 . 2]" 1
181 1 24 TYR QD 1 26 LEU HB3 5.500 . 7.000 5.563 5.013 5.848 . 0 0 "[ . 1 . 2]" 1
182 1 24 TYR QD 1 26 LEU HG 5.500 . 7.000 5.566 3.702 6.044 . 0 0 "[ . 1 . 2]" 1
183 1 24 TYR QD 1 26 LEU MD1 5.000 . 5.750 3.479 3.185 4.542 . 0 0 "[ . 1 . 2]" 1
184 1 24 TYR QD 1 26 LEU MD2 5.000 . 5.750 4.435 4.080 4.601 . 0 0 "[ . 1 . 2]" 1
185 1 24 TYR QE 1 26 LEU HB2 3.000 . 3.400 2.885 1.931 3.483 0.083 14 0 "[ . 1 . 2]" 1
186 1 24 TYR QE 1 26 LEU HB3 4.000 . 4.750 4.309 3.437 4.755 0.005 14 0 "[ . 1 . 2]" 1
187 1 24 TYR QE 1 26 LEU HG 4.000 . 4.750 3.963 2.398 4.553 . 0 0 "[ . 1 . 2]" 1
188 1 24 TYR QE 1 26 LEU MD1 4.000 . 4.750 2.047 1.820 2.949 . 0 0 "[ . 1 . 2]" 1
189 1 24 TYR QE 1 26 LEU MD2 4.500 . 5.250 2.793 2.061 3.269 . 0 0 "[ . 1 . 2]" 1
190 1 24 TYR QD 1 33 THR HB 3.000 . 3.400 1.955 1.888 2.194 . 0 0 "[ . 1 . 2]" 1
191 1 24 TYR QD 1 33 THR MG 4.500 . 5.250 2.999 2.843 3.152 . 0 0 "[ . 1 . 2]" 1
192 1 24 TYR QE 1 33 THR HB 4.000 . 4.750 3.099 2.889 3.435 . 0 0 "[ . 1 . 2]" 1
193 1 24 TYR QE 1 33 THR MG 4.000 . 4.750 2.205 1.995 2.571 . 0 0 "[ . 1 . 2]" 1
194 1 24 TYR HA 1 35 TRP HE3 4.000 . 4.750 3.708 3.394 3.974 . 0 0 "[ . 1 . 2]" 1
195 1 24 TYR HB2 1 35 TRP HE3 4.000 . 4.750 4.014 3.549 4.373 . 0 0 "[ . 1 . 2]" 1
196 1 24 TYR HB3 1 35 TRP HE3 4.000 . 4.750 3.308 2.909 3.556 . 0 0 "[ . 1 . 2]" 1
197 1 24 TYR QD 1 35 TRP HE3 5.000 . 5.750 5.236 4.913 5.474 . 0 0 "[ . 1 . 2]" 1
198 1 25 PHE H 1 25 PHE QD 3.000 . 3.400 2.426 2.275 2.597 . 0 0 "[ . 1 . 2]" 1
199 1 25 PHE HA 1 25 PHE QD 3.000 . 3.400 2.948 2.845 3.021 . 0 0 "[ . 1 . 2]" 1
200 1 25 PHE HA 1 26 LEU H 2.500 . 2.800 2.127 2.079 2.196 . 0 0 "[ . 1 . 2]" 1
201 1 25 PHE HB3 1 26 LEU H 5.000 . 5.750 3.937 3.818 4.116 . 0 0 "[ . 1 . 2]" 1
202 1 25 PHE HB2 1 26 LEU H 5.000 . 5.750 4.481 4.430 4.517 . 0 0 "[ . 1 . 2]" 1
203 1 25 PHE QD 1 26 LEU H 5.000 . 5.750 4.575 4.524 4.622 . 0 0 "[ . 1 . 2]" 1
204 1 25 PHE H 1 34 THR H 4.000 . 4.750 2.807 2.581 3.333 . 0 0 "[ . 1 . 2]" 1
205 1 25 PHE QD 1 34 THR MG 4.000 . 4.750 3.137 2.905 3.348 . 0 0 "[ . 1 . 2]" 1
206 1 25 PHE H 1 35 TRP HA 5.000 . 5.750 3.319 3.064 3.518 . 0 0 "[ . 1 . 2]" 1
207 1 25 PHE QD 1 35 TRP HA 4.000 . 4.750 2.696 2.649 2.775 . 0 0 "[ . 1 . 2]" 1
208 1 26 LEU HA 1 27 ASN H 2.500 . 2.800 2.199 2.169 2.248 . 0 0 "[ . 1 . 2]" 1
209 1 26 LEU HB2 1 27 ASN H 5.000 . 5.750 4.629 4.586 4.660 . 0 0 "[ . 1 . 2]" 1
210 1 26 LEU HB3 1 27 ASN H 5.000 . 5.750 4.183 3.975 4.321 . 0 0 "[ . 1 . 2]" 1
211 1 26 LEU HG 1 27 ASN H 5.000 . 5.750 4.167 3.802 4.715 . 0 0 "[ . 1 . 2]" 1
212 1 26 LEU MD1 1 28 HIS HD2 5.000 . 5.750 5.108 3.903 6.177 0.427 15 0 "[ . 1 . 2]" 1
213 1 26 LEU HA 1 34 THR H 5.000 . 5.750 4.050 3.628 4.321 . 0 0 "[ . 1 . 2]" 1
214 1 27 ASN QB 1 27 ASN HD21 3.000 . 3.400 2.238 2.179 2.280 . 0 0 "[ . 1 . 2]" 1
215 1 27 ASN HA 1 28 HIS H 2.500 . 2.800 2.229 2.181 2.264 . 0 0 "[ . 1 . 2]" 1
216 1 27 ASN H 1 32 THR H 4.000 . 4.750 2.911 2.630 3.234 . 0 0 "[ . 1 . 2]" 1
217 1 27 ASN H 1 33 THR HA 5.000 . 5.750 2.872 2.337 3.306 . 0 0 "[ . 1 . 2]" 1
218 1 28 HIS H 1 28 HIS HD2 5.000 . 5.750 3.711 2.742 4.623 . 0 0 "[ . 1 . 2]" 1
219 1 28 HIS HA 1 28 HIS HD2 4.000 . 4.750 3.699 2.499 4.015 . 0 0 "[ . 1 . 2]" 1
220 1 28 HIS HB2 1 28 HIS HD2 3.000 . 3.400 2.888 2.751 3.906 0.506 20 1 "[ . 1 . +]" 1
221 1 28 HIS HB3 1 28 HIS HD2 4.000 . 4.750 3.857 3.473 4.002 . 0 0 "[ . 1 . 2]" 1
222 1 28 HIS H 1 29 ILE H 3.000 . 3.400 2.475 2.221 2.623 . 0 0 "[ . 1 . 2]" 1
223 1 28 HIS HA 1 29 ILE H 3.000 . 3.400 3.407 3.332 3.498 0.098 10 0 "[ . 1 . 2]" 1
224 1 28 HIS HB2 1 29 ILE H 5.000 . 5.750 3.508 2.941 3.806 . 0 0 "[ . 1 . 2]" 1
225 1 28 HIS HB3 1 29 ILE H 5.000 . 5.750 3.646 2.938 4.127 . 0 0 "[ . 1 . 2]" 1
226 1 28 HIS HA 1 31 GLN HA 5.000 . 5.750 3.188 2.808 3.365 . 0 0 "[ . 1 . 2]" 1
227 1 29 ILE H 1 30 ASP H 3.000 . 3.400 2.609 2.457 2.895 . 0 0 "[ . 1 . 2]" 1
228 1 29 ILE HA 1 30 ASP H 5.000 . 5.750 3.553 3.547 3.567 . 0 0 "[ . 1 . 2]" 1
229 1 29 ILE HB 1 30 ASP H 3.000 . 3.400 2.425 1.948 3.554 0.154 15 0 "[ . 1 . 2]" 1
230 1 29 ILE MD 1 30 ASP H 5.000 . 5.750 3.818 2.321 4.065 . 0 0 "[ . 1 . 2]" 1
231 1 29 ILE QG 1 30 ASP H 3.000 . 3.400 2.723 1.835 3.075 . 0 0 "[ . 1 . 2]" 1
232 1 30 ASP H 1 31 GLN H 2.500 . 2.800 2.506 2.149 2.690 . 0 0 "[ . 1 . 2]" 1
233 1 30 ASP HA 1 31 GLN H 4.000 . 4.750 3.211 2.911 3.360 . 0 0 "[ . 1 . 2]" 1
234 1 30 ASP HB3 1 31 GLN H 4.500 . 5.250 4.066 3.597 4.414 . 0 0 "[ . 1 . 2]" 1
235 1 30 ASP HB2 1 31 GLN H 5.000 . 5.750 3.923 3.436 4.437 . 0 0 "[ . 1 . 2]" 1
236 1 31 GLN HA 1 32 THR H 3.500 . 3.900 2.476 2.300 2.575 . 0 0 "[ . 1 . 2]" 1
237 1 32 THR HA 1 33 THR H 2.500 . 2.800 2.552 2.410 2.681 . 0 0 "[ . 1 . 2]" 1
238 1 32 THR HB 1 33 THR H 2.500 . 2.800 2.614 2.331 2.836 0.036 9 0 "[ . 1 . 2]" 1
239 1 32 THR MG 1 33 THR H 5.000 . 5.750 2.832 1.909 3.481 . 0 0 "[ . 1 . 2]" 1
240 1 33 THR HA 1 34 THR H 3.000 . 3.400 2.237 2.204 2.358 . 0 0 "[ . 1 . 2]" 1
241 1 33 THR HB 1 34 THR H 4.000 . 4.750 3.721 3.476 4.160 . 0 0 "[ . 1 . 2]" 1
242 1 33 THR MG 1 34 THR H 5.000 . 5.750 4.266 4.162 4.380 . 0 0 "[ . 1 . 2]" 1
243 1 34 THR HA 1 35 TRP H 2.500 . 2.800 2.305 2.229 2.435 . 0 0 "[ . 1 . 2]" 1
244 1 34 THR HB 1 35 TRP H 4.000 . 4.750 4.248 4.029 4.570 . 0 0 "[ . 1 . 2]" 1
245 1 34 THR MG 1 35 TRP H 4.000 . 4.750 3.621 2.878 3.900 . 0 0 "[ . 1 . 2]" 1
246 1 35 TRP HA 1 35 TRP HE3 3.000 . 3.400 3.234 2.976 3.449 0.049 9 0 "[ . 1 . 2]" 1
247 1 35 TRP HB3 1 35 TRP HE3 4.000 . 4.750 2.676 2.598 2.780 . 0 0 "[ . 1 . 2]" 1
248 1 35 TRP HA 1 36 GLN H 5.000 . 5.750 3.463 2.265 3.588 . 0 0 "[ . 1 . 2]" 1
249 1 36 GLN HA 1 37 ASP H 3.000 . 3.400 2.595 2.219 3.010 . 0 0 "[ . 1 . 2]" 1
250 1 36 GLN HB3 1 37 ASP H 4.000 . 4.750 3.033 1.946 4.325 . 0 0 "[ . 1 . 2]" 1
251 1 39 ARG HA 1 40 LYS H 3.000 . 3.400 2.672 2.211 3.517 0.117 7 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 10
_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 9 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 PHE 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 9 LEU QD 1 25 PHE QE 4.000 . 4.700 2.160 2.022 2.364 . 0 0 "[ . 1 . 2]" 2
2 1 15 MET HA 1 25 PHE QE 5.000 . 5.750 3.522 3.375 3.600 . 0 0 "[ . 1 . 2]" 2
3 1 15 MET HB2 1 25 PHE QE 4.000 . 4.750 2.413 2.298 2.637 . 0 0 "[ . 1 . 2]" 2
4 1 15 MET HB3 1 25 PHE QE 3.000 . 3.400 1.939 1.903 1.971 . 0 0 "[ . 1 . 2]" 2
5 1 15 MET HG2 1 25 PHE QE 5.000 . 5.750 4.369 4.322 4.451 . 0 0 "[ . 1 . 2]" 2
6 1 15 MET ME 1 25 PHE QE 5.000 . 5.750 2.731 2.581 2.883 . 0 0 "[ . 1 . 2]" 2
7 1 23 ARG HB2 1 25 PHE QE 4.000 . 4.750 3.885 3.652 4.010 . 0 0 "[ . 1 . 2]" 2
8 1 23 ARG HB3 1 25 PHE QE 3.000 . 3.400 2.786 2.618 2.964 . 0 0 "[ . 1 . 2]" 2
9 1 23 ARG QG 1 25 PHE QE 5.000 . 5.750 4.059 3.763 4.295 . 0 0 "[ . 1 . 2]" 2
10 1 24 TYR HA 1 25 PHE QE 5.000 . 5.750 3.322 3.247 3.428 . 0 0 "[ . 1 . 2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 20
_Distance_constraint_stats_list.Viol_count 162
_Distance_constraint_stats_list.Viol_total 243.423
_Distance_constraint_stats_list.Viol_max 0.263
_Distance_constraint_stats_list.Viol_rms 0.0506
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0304
_Distance_constraint_stats_list.Viol_average_violations_only 0.0751
_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 GLY 0.054 0.013 10 0 "[ . 1 . 2]"
1 14 GLU 3.003 0.113 13 0 "[ . 1 . 2]"
1 16 ALA 0.633 0.070 16 0 "[ . 1 . 2]"
1 18 THR 3.038 0.263 18 0 "[ . 1 . 2]"
1 22 GLN 3.038 0.263 18 0 "[ . 1 . 2]"
1 24 TYR 0.633 0.070 16 0 "[ . 1 . 2]"
1 25 PHE 2.889 0.195 9 0 "[ . 1 . 2]"
1 26 LEU 3.003 0.113 13 0 "[ . 1 . 2]"
1 27 ASN 2.555 0.153 13 0 "[ . 1 . 2]"
1 28 HIS 0.054 0.013 10 0 "[ . 1 . 2]"
1 32 THR 2.555 0.153 13 0 "[ . 1 . 2]"
1 34 THR 2.889 0.195 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 12 GLY O 1 28 HIS N 2.900 2.600 3.400 2.734 2.587 2.886 0.013 10 0 "[ . 1 . 2]" 3
2 1 12 GLY O 1 28 HIS H 1.900 . 2.000 1.879 1.752 2.012 0.012 9 0 "[ . 1 . 2]" 3
3 1 18 THR N 1 22 GLN O 2.900 2.600 3.400 3.099 3.025 3.199 . 0 0 "[ . 1 . 2]" 3
4 1 18 THR H 1 22 GLN O 1.900 . 2.000 2.152 2.077 2.263 0.263 18 0 "[ . 1 . 2]" 3
5 1 27 ASN O 1 32 THR N 2.900 2.600 3.400 2.962 2.689 3.028 . 0 0 "[ . 1 . 2]" 3
6 1 27 ASN O 1 32 THR H 1.900 . 2.000 2.085 1.793 2.153 0.153 13 0 "[ . 1 . 2]" 3
7 1 27 ASN N 1 32 THR O 2.900 2.600 3.400 2.588 2.527 2.939 0.073 15 0 "[ . 1 . 2]" 3
8 1 27 ASN H 1 32 THR O 1.900 . 2.000 1.679 1.614 1.973 . 0 0 "[ . 1 . 2]" 3
9 1 14 GLU N 1 26 LEU O 2.900 2.600 3.400 2.875 2.659 2.941 . 0 0 "[ . 1 . 2]" 3
10 1 14 GLU O 1 26 LEU N 2.900 2.600 3.400 2.951 2.849 3.020 . 0 0 "[ . 1 . 2]" 3
11 1 14 GLU H 1 26 LEU O 1.900 . 2.000 2.066 2.008 2.082 0.082 10 0 "[ . 1 . 2]" 3
12 1 14 GLU O 1 26 LEU H 1.900 . 2.000 2.084 2.046 2.113 0.113 13 0 "[ . 1 . 2]" 3
13 1 16 ALA N 1 24 TYR O 2.900 2.600 3.400 2.687 2.590 2.769 0.010 16 0 "[ . 1 . 2]" 3
14 1 16 ALA O 1 24 TYR N 2.900 2.600 3.400 2.651 2.545 2.950 0.055 18 0 "[ . 1 . 2]" 3
15 1 16 ALA H 1 24 TYR O 1.900 . 2.000 1.750 1.621 1.882 . 0 0 "[ . 1 . 2]" 3
16 1 16 ALA O 1 24 TYR H 1.900 . 2.000 1.905 1.749 2.070 0.070 16 0 "[ . 1 . 2]" 3
17 1 25 PHE N 1 34 THR O 2.900 2.600 3.400 2.597 2.510 2.776 0.090 10 0 "[ . 1 . 2]" 3
18 1 25 PHE O 1 34 THR N 2.900 2.600 3.400 3.040 2.885 3.114 . 0 0 "[ . 1 . 2]" 3
19 1 25 PHE H 1 34 THR O 1.900 . 2.000 1.806 1.679 2.026 0.026 20 0 "[ . 1 . 2]" 3
20 1 25 PHE O 1 34 THR H 1.900 . 2.000 2.108 2.046 2.195 0.195 9 0 "[ . 1 . 2]" 3
stop_
save_
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