NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
617993 |
5tbg   |
30176 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5tbg
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 124
_Distance_constraint_stats_list.Viol_count 357
_Distance_constraint_stats_list.Viol_total 1540.388
_Distance_constraint_stats_list.Viol_max 0.774
_Distance_constraint_stats_list.Viol_rms 0.1051
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0311
_Distance_constraint_stats_list.Viol_average_violations_only 0.2157
_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 0.406 0.205 16 0 "[ . 1 . 2]"
1 2 GLU 0.406 0.205 16 0 "[ . 1 . 2]"
1 4 CGU 0.340 0.105 8 0 "[ . 1 . 2]"
1 5 LEU 0.611 0.170 3 0 "[ . 1 . 2]"
1 6 ALA 0.371 0.105 18 0 "[ . 1 . 2]"
1 7 CGU 0.387 0.133 11 0 "[ . 1 . 2]"
1 8 LYS 12.193 0.580 2 3 "[ + . 1 . -*2]"
1 9 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 PRO 7.105 0.509 9 1 "[ . +1 . 2]"
1 11 CGU 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 PHE 24.177 0.580 2 4 "[ + . -1 . **2]"
1 13 ALA 2.544 0.168 9 0 "[ . 1 . 2]"
1 14 ARG 1.404 0.162 18 0 "[ . 1 . 2]"
1 15 CGU 15.328 0.774 13 20 [***-********+*******]
1 16 LEU 22.390 0.774 13 20 [***-********+*******]
1 17 ALA 9.812 0.532 8 8 "[* * * *+ 1 * -* 2]"
1 18 ASN 15.933 0.532 8 8 "[* * * *+ 1 * -* 2]"
1 19 TYR 22.052 0.588 11 20 [*********-+*********]
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 HA 1 2 GLU QB 2.500 . 4.000 2.217 2.166 2.398 . 0 0 "[ . 1 . 2]" 1
2 1 4 CGU HA 1 4 CGU HB2 2.500 . 3.500 2.836 2.393 3.034 . 0 0 "[ . 1 . 2]" 1
3 1 4 CGU HB2 1 4 CGU HG 2.500 . 3.500 2.482 2.294 3.026 . 0 0 "[ . 1 . 2]" 1
4 1 4 CGU HA 1 4 CGU HG 3.000 2.500 3.500 3.114 2.536 3.605 0.105 8 0 "[ . 1 . 2]" 1
5 1 5 LEU H 1 5 LEU HB3 2.500 . 4.000 3.540 2.046 3.636 . 0 0 "[ . 1 . 2]" 1
6 1 5 LEU HA 1 5 LEU HB2 2.500 . 4.000 2.997 2.243 3.046 . 0 0 "[ . 1 . 2]" 1
7 1 5 LEU H 1 5 LEU HB2 2.500 . 4.000 2.438 2.258 3.209 . 0 0 "[ . 1 . 2]" 1
8 1 5 LEU QB 1 6 ALA H 3.000 2.500 4.500 2.556 2.424 2.924 0.076 6 0 "[ . 1 . 2]" 1
9 1 5 LEU HA 1 5 LEU MD1 3.000 2.500 4.500 3.750 2.421 3.852 0.079 3 0 "[ . 1 . 2]" 1
10 1 5 LEU H 1 6 ALA H 2.500 . 3.000 2.635 2.516 2.792 . 0 0 "[ . 1 . 2]" 1
11 1 6 ALA H 1 6 ALA HA 2.500 . 3.000 2.864 2.817 2.892 . 0 0 "[ . 1 . 2]" 1
12 1 6 ALA HA 1 6 ALA MB 2.500 . 4.000 2.143 2.117 2.159 . 0 0 "[ . 1 . 2]" 1
13 1 6 ALA H 1 6 ALA MB 2.500 . 4.000 2.193 2.068 2.274 . 0 0 "[ . 1 . 2]" 1
14 1 7 CGU HA 1 7 CGU HG 3.000 2.500 3.500 3.014 2.791 3.633 0.133 11 0 "[ . 1 . 2]" 1
15 1 8 LYS H 1 9 ALA H 2.500 . 3.000 2.360 2.202 2.720 . 0 0 "[ . 1 . 2]" 1
16 1 8 LYS HA 1 8 LYS QB 2.500 . 4.000 2.397 2.367 2.414 . 0 0 "[ . 1 . 2]" 1
17 1 8 LYS HA 1 8 LYS QD 2.500 . 4.000 3.322 3.261 3.390 . 0 0 "[ . 1 . 2]" 1
18 1 8 LYS HA 1 8 LYS QG 2.500 . 4.000 2.427 2.342 2.548 . 0 0 "[ . 1 . 2]" 1
19 1 8 LYS QG 1 9 ALA H 2.500 . 4.000 3.307 3.275 3.337 . 0 0 "[ . 1 . 2]" 1
20 1 8 LYS HG3 1 10 PRO HA 2.500 . 4.000 3.588 3.509 3.632 . 0 0 "[ . 1 . 2]" 1
21 1 8 LYS HG3 1 10 PRO HD3 2.500 . 4.000 3.988 3.919 4.040 0.040 3 0 "[ . 1 . 2]" 1
22 1 8 LYS QG 1 12 PHE QE 2.500 . 5.000 2.096 1.992 2.256 0.008 15 0 "[ . 1 . 2]" 1
23 1 8 LYS HD2 1 12 PHE HE1 2.500 . 5.000 4.275 3.896 5.045 0.045 15 0 "[ . 1 . 2]" 1
24 1 10 PRO HA 1 10 PRO QB 2.500 . 3.500 2.181 2.179 2.188 . 0 0 "[ . 1 . 2]" 1
25 1 10 PRO HD3 1 10 PRO HG3 2.500 . 4.500 2.340 2.333 2.347 . 0 0 "[ . 1 . 2]" 1
26 1 10 PRO HA 1 10 PRO HG2 2.500 . 4.000 3.899 3.889 3.906 . 0 0 "[ . 1 . 2]" 1
27 1 10 PRO HD3 1 10 PRO HG2 2.500 . 4.000 3.014 3.009 3.018 . 0 0 "[ . 1 . 2]" 1
28 1 10 PRO HD2 1 10 PRO HG2 2.500 . 4.500 2.331 2.323 2.336 . 0 0 "[ . 1 . 2]" 1
29 1 11 CGU HB2 1 11 CGU HG 2.500 . 3.500 2.838 2.462 3.033 . 0 0 "[ . 1 . 2]" 1
30 1 12 PHE HA 1 12 PHE QD 2.500 . 4.000 3.676 3.666 3.682 . 0 0 "[ . 1 . 2]" 1
31 1 12 PHE H 1 12 PHE HA 2.500 . 3.000 2.885 2.843 2.910 . 0 0 "[ . 1 . 2]" 1
32 1 12 PHE HA 1 12 PHE HB3 2.500 . 4.000 2.640 2.616 2.673 . 0 0 "[ . 1 . 2]" 1
33 1 12 PHE HB3 1 12 PHE HD2 2.500 . 5.000 3.321 2.560 3.590 . 0 0 "[ . 1 . 2]" 1
34 1 12 PHE H 1 12 PHE HB3 2.500 . 4.000 2.318 2.293 2.347 . 0 0 "[ . 1 . 2]" 1
35 1 12 PHE H 1 13 ALA H 2.500 . 3.000 2.585 2.483 2.729 . 0 0 "[ . 1 . 2]" 1
36 1 13 ALA H 1 13 ALA HA 2.500 . 3.000 2.793 2.770 2.825 . 0 0 "[ . 1 . 2]" 1
37 1 13 ALA HA 1 13 ALA MB 2.500 . 4.000 2.146 2.122 2.158 . 0 0 "[ . 1 . 2]" 1
38 1 13 ALA H 1 13 ALA MB 2.500 . 4.000 2.191 2.059 2.256 . 0 0 "[ . 1 . 2]" 1
39 1 14 ARG H 1 14 ARG HA 2.500 . 3.000 2.886 2.876 2.899 . 0 0 "[ . 1 . 2]" 1
40 1 14 ARG HA 1 14 ARG HB2 2.500 . 4.000 3.025 3.023 3.029 . 0 0 "[ . 1 . 2]" 1
41 1 14 ARG HB2 1 14 ARG HG2 2.500 . 4.000 3.029 3.025 3.032 . 0 0 "[ . 1 . 2]" 1
42 1 14 ARG H 1 14 ARG HB2 2.500 . 4.000 2.653 2.577 2.727 . 0 0 "[ . 1 . 2]" 1
43 1 14 ARG HB3 1 14 ARG QD 2.500 . 4.000 2.435 2.222 2.989 . 0 0 "[ . 1 . 2]" 1
44 1 14 ARG QD 1 14 ARG HG3 2.500 . 4.000 2.439 2.184 2.553 . 0 0 "[ . 1 . 2]" 1
45 1 14 ARG HA 1 14 ARG HG3 2.500 . 4.000 3.151 3.112 3.192 . 0 0 "[ . 1 . 2]" 1
46 1 14 ARG HB2 1 14 ARG HG3 2.500 . 4.000 2.465 2.397 2.531 . 0 0 "[ . 1 . 2]" 1
47 1 14 ARG HA 1 14 ARG HG2 2.500 . 4.000 2.546 2.395 2.683 . 0 0 "[ . 1 . 2]" 1
48 1 14 ARG H 1 14 ARG HG2 2.500 . 4.000 3.153 3.115 3.194 . 0 0 "[ . 1 . 2]" 1
49 1 15 CGU HA 1 15 CGU HB2 2.500 . 4.000 2.577 2.543 2.642 . 0 0 "[ . 1 . 2]" 1
50 1 15 CGU HA 1 15 CGU HG 3.000 2.500 3.500 2.640 2.570 2.698 . 0 0 "[ . 1 . 2]" 1
51 1 16 LEU H 1 16 LEU HA 2.500 . 3.000 2.980 2.978 2.985 . 0 0 "[ . 1 . 2]" 1
52 1 16 LEU HA 1 16 LEU HB3 2.500 . 4.000 2.441 2.425 2.478 . 0 0 "[ . 1 . 2]" 1
53 1 16 LEU H 1 16 LEU HB3 2.500 . 4.000 3.055 3.012 3.078 . 0 0 "[ . 1 . 2]" 1
54 1 16 LEU H 1 16 LEU QB 2.500 . 4.000 2.935 2.914 2.950 . 0 0 "[ . 1 . 2]" 1
55 1 16 LEU QB 1 17 ALA H 2.500 . 4.000 3.605 3.586 3.692 . 0 0 "[ . 1 . 2]" 1
56 1 16 LEU HB2 1 19 TYR HA 4.000 3.500 5.000 5.323 5.284 5.343 0.343 12 0 "[ . 1 . 2]" 1
57 1 17 ALA H 1 17 ALA HA 2.500 . 3.000 2.803 2.797 2.814 . 0 0 "[ . 1 . 2]" 1
58 1 17 ALA HA 1 17 ALA MB 2.500 . 4.000 2.158 2.154 2.160 . 0 0 "[ . 1 . 2]" 1
59 1 17 ALA H 1 17 ALA MB 2.500 . 4.000 2.283 2.263 2.302 . 0 0 "[ . 1 . 2]" 1
60 1 17 ALA MB 1 18 ASN H 3.500 3.000 5.000 2.509 2.468 2.554 0.532 8 8 "[* * * *+ 1 * -* 2]" 1
61 1 18 ASN H 1 18 ASN HA 2.500 . 3.000 2.931 2.924 2.937 . 0 0 "[ . 1 . 2]" 1
62 1 18 ASN H 1 18 ASN HB2 2.500 . 4.000 3.641 3.631 3.650 . 0 0 "[ . 1 . 2]" 1
63 1 16 LEU H 1 18 ASN HD22 2.500 . 4.000 3.723 3.669 3.775 . 0 0 "[ . 1 . 2]" 1
64 1 16 LEU H 1 18 ASN HD21 2.500 . 4.000 4.093 4.059 4.126 0.126 10 0 "[ . 1 . 2]" 1
65 1 19 TYR H 1 19 TYR HA 2.500 . 3.000 2.816 2.803 2.823 . 0 0 "[ . 1 . 2]" 1
66 1 19 TYR H 1 19 TYR HB3 2.500 . 4.000 3.463 3.419 3.488 . 0 0 "[ . 1 . 2]" 1
67 1 19 TYR H 1 19 TYR HB2 2.500 . 4.000 4.133 4.129 4.139 0.139 10 0 "[ . 1 . 2]" 1
68 1 19 TYR HA 1 19 TYR QE 2.500 . 5.000 5.579 5.548 5.588 0.588 11 20 [*********-+*********] 1
69 1 18 ASN HD22 1 19 TYR QE 2.500 . 5.000 2.564 2.427 2.762 . 0 0 "[ . 1 . 2]" 1
70 1 1 GLY HA2 1 5 LEU H 3.500 2.500 5.000 3.725 3.443 4.554 . 0 0 "[ . 1 . 2]" 1
71 1 1 GLY HA3 1 5 LEU H 3.500 2.500 5.000 4.379 4.141 4.633 . 0 0 "[ . 1 . 2]" 1
72 1 4 CGU HB2 1 5 LEU H 3.500 2.500 5.000 2.903 2.464 3.719 0.036 13 0 "[ . 1 . 2]" 1
73 1 5 LEU H 1 5 LEU HA 3.000 . 3.500 2.878 2.843 2.908 . 0 0 "[ . 1 . 2]" 1
74 1 5 LEU HA 1 5 LEU HB3 3.000 . 4.500 2.565 2.506 2.901 . 0 0 "[ . 1 . 2]" 1
75 1 5 LEU HB3 1 6 ALA H 3.500 2.500 5.000 3.521 2.994 3.711 . 0 0 "[ . 1 . 2]" 1
76 1 5 LEU H 1 5 LEU HG 3.000 . 3.500 2.436 2.183 3.670 0.170 3 0 "[ . 1 . 2]" 1
77 1 6 ALA HA 1 8 LYS H 3.500 2.500 4.000 3.476 3.322 4.105 0.105 18 0 "[ . 1 . 2]" 1
78 1 8 LYS H 1 8 LYS HA 3.000 . 3.500 2.981 2.915 3.000 . 0 0 "[ . 1 . 2]" 1
79 1 8 LYS HD3 1 12 PHE HZ 3.000 . 4.500 2.019 1.946 2.249 0.054 11 0 "[ . 1 . 2]" 1
80 1 8 LYS HD2 1 12 PHE HZ 3.000 . 4.500 3.657 3.596 3.686 . 0 0 "[ . 1 . 2]" 1
81 1 8 LYS HG2 1 12 PHE HZ 3.000 . 4.500 3.614 3.584 3.640 . 0 0 "[ . 1 . 2]" 1
82 1 8 LYS HG3 1 12 PHE HD2 3.000 . 4.500 4.279 2.464 5.080 0.580 2 3 "[ + . 1 . -*2]" 1
83 1 8 LYS HG3 1 12 PHE HE2 3.000 . 4.500 4.093 2.213 4.968 0.468 10 0 "[ . 1 . 2]" 1
84 1 9 ALA H 1 9 ALA HA 3.000 . 3.500 2.354 2.349 2.358 . 0 0 "[ . 1 . 2]" 1
85 1 9 ALA H 1 10 PRO HD3 3.000 . 3.500 3.069 2.964 3.161 . 0 0 "[ . 1 . 2]" 1
86 1 10 PRO QB 1 10 PRO HD3 3.000 . 4.500 3.014 2.994 3.040 . 0 0 "[ . 1 . 2]" 1
87 1 10 PRO QB 1 12 PHE H 3.500 2.500 4.500 4.845 4.599 5.009 0.509 9 1 "[ . +1 . 2]" 1
88 1 11 CGU HA 1 12 PHE H 3.500 2.500 4.000 3.483 3.445 3.530 . 0 0 "[ . 1 . 2]" 1
89 1 11 CGU HA 1 14 ARG H 3.500 2.500 4.000 3.372 3.184 3.493 . 0 0 "[ . 1 . 2]" 1
90 1 12 PHE QB 1 13 ALA H 3.500 2.500 6.000 3.288 3.239 3.336 . 0 0 "[ . 1 . 2]" 1
91 1 12 PHE H 1 12 PHE QD 3.000 . 3.500 1.920 1.861 2.019 0.139 9 0 "[ . 1 . 2]" 1
92 1 12 PHE H 1 16 LEU H 5.000 4.000 6.000 6.061 5.987 6.152 0.152 11 0 "[ . 1 . 2]" 1
93 1 12 PHE HZ 1 13 ALA HA 3.000 2.500 4.000 4.127 4.096 4.168 0.168 9 0 "[ . 1 . 2]" 1
94 1 13 ALA HA 1 14 ARG H 3.500 2.500 4.000 3.578 3.551 3.602 . 0 0 "[ . 1 . 2]" 1
95 1 14 ARG HA 1 17 ALA H 3.500 2.500 4.000 2.826 2.768 3.107 . 0 0 "[ . 1 . 2]" 1
96 1 14 ARG QD 1 14 ARG HG2 3.000 . 5.500 2.248 2.170 2.489 . 0 0 "[ . 1 . 2]" 1
97 1 14 ARG H 1 14 ARG HG3 3.000 . 3.500 1.938 1.838 2.079 0.162 18 0 "[ . 1 . 2]" 1
98 1 15 CGU HA 1 18 ASN H 3.500 2.500 4.000 4.146 4.122 4.199 0.199 13 0 "[ . 1 . 2]" 1
99 1 15 CGU HB2 1 16 LEU H 3.500 2.500 5.000 3.809 3.632 3.906 . 0 0 "[ . 1 . 2]" 1
100 1 15 CGU HG 1 16 LEU H 3.500 2.500 4.000 4.621 4.537 4.774 0.774 13 20 [***-********+*******] 1
101 1 16 LEU HA 1 17 ALA H 3.500 2.500 4.000 3.465 3.429 3.476 . 0 0 "[ . 1 . 2]" 1
102 1 16 LEU HB3 1 17 ALA H 3.500 2.500 5.000 4.110 4.093 4.127 . 0 0 "[ . 1 . 2]" 1
103 1 16 LEU HB3 1 19 TYR QE 3.500 2.500 6.000 4.886 4.853 4.926 . 0 0 "[ . 1 . 2]" 1
104 1 17 ALA HA 1 18 ASN H 3.500 2.500 4.000 3.569 3.557 3.581 . 0 0 "[ . 1 . 2]" 1
105 1 18 ASN HA 1 19 TYR H 3.500 2.500 4.000 3.403 3.394 3.411 . 0 0 "[ . 1 . 2]" 1
106 1 18 ASN H 1 18 ASN HB3 3.500 2.500 5.000 2.884 2.854 2.928 . 0 0 "[ . 1 . 2]" 1
107 1 18 ASN HB2 1 18 ASN HD21 3.000 . 4.500 3.287 3.250 3.322 . 0 0 "[ . 1 . 2]" 1
108 1 18 ASN HB2 1 18 ASN HD22 3.500 2.500 5.000 3.950 3.931 3.968 . 0 0 "[ . 1 . 2]" 1
109 1 18 ASN HB2 1 19 TYR H 3.500 2.500 4.000 4.067 4.054 4.077 0.077 10 0 "[ . 1 . 2]" 1
110 1 19 TYR HB3 1 19 TYR QD 3.000 . 5.500 2.426 2.412 2.442 . 0 0 "[ . 1 . 2]" 1
111 1 19 TYR H 1 19 TYR QD 3.000 . 5.500 3.212 3.146 3.303 . 0 0 "[ . 1 . 2]" 1
112 1 1 GLY HA2 1 2 GLU H 5.000 3.000 6.000 3.432 2.795 3.586 0.205 16 0 "[ . 1 . 2]" 1
113 1 1 GLY HA3 1 2 GLU H 4.000 . 5.000 2.550 2.218 2.748 . 0 0 "[ . 1 . 2]" 1
114 1 2 GLU H 1 2 GLU QB 4.000 . 6.500 2.648 2.246 2.951 . 0 0 "[ . 1 . 2]" 1
115 1 4 CGU HA 1 6 ALA H 4.400 3.400 4.900 4.489 4.326 4.611 . 0 0 "[ . 1 . 2]" 1
116 1 8 LYS QE 1 12 PHE QD 4.000 . 6.500 3.481 3.223 3.969 . 0 0 "[ . 1 . 2]" 1
117 1 8 LYS QE 1 12 PHE QE 5.000 3.000 7.000 3.178 2.784 3.703 0.216 8 0 "[ . 1 . 2]" 1
118 1 8 LYS QG 1 12 PHE H 4.000 . 6.500 4.234 4.115 4.293 . 0 0 "[ . 1 . 2]" 1
119 1 8 LYS HA 1 12 PHE H 4.000 . 5.500 5.644 5.576 5.787 0.287 2 0 "[ . 1 . 2]" 1
120 1 8 LYS HA 1 9 ALA H 4.000 3.000 5.000 3.570 3.563 3.579 . 0 0 "[ . 1 . 2]" 1
121 1 16 LEU H 1 16 LEU MD1 4.000 . 6.500 3.364 1.586 3.546 0.414 11 0 "[ . 1 . 2]" 1
122 1 18 ASN HB3 1 18 ASN HD21 4.000 . 5.500 3.363 3.333 3.397 . 0 0 "[ . 1 . 2]" 1
123 1 18 ASN HB3 1 18 ASN HD22 4.000 . 5.500 3.994 3.979 4.011 . 0 0 "[ . 1 . 2]" 1
124 1 18 ASN HB3 1 19 TYR H 4.000 . 5.500 4.391 4.374 4.422 . 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 7
_Distance_constraint_stats_list.Viol_count 98
_Distance_constraint_stats_list.Viol_total 162.723
_Distance_constraint_stats_list.Viol_max 0.181
_Distance_constraint_stats_list.Viol_rms 0.0559
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0581
_Distance_constraint_stats_list.Viol_average_violations_only 0.0830
_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 11 CGU 1.135 0.116 16 0 "[ . 1 . 2]"
1 12 PHE 0.594 0.083 13 0 "[ . 1 . 2]"
1 13 ALA 1.288 0.107 17 0 "[ . 1 . 2]"
1 14 ARG 5.120 0.181 8 0 "[ . 1 . 2]"
1 15 CGU 1.135 0.116 16 0 "[ . 1 . 2]"
1 16 LEU 0.594 0.083 13 0 "[ . 1 . 2]"
1 17 ALA 1.288 0.107 17 0 "[ . 1 . 2]"
1 18 ASN 5.120 0.181 8 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 11 CGU O 1 15 CGU N 2.850 2.700 3.000 2.645 2.584 2.723 0.116 16 0 "[ . 1 . 2]" 2
2 1 12 PHE O 1 16 LEU H 1.900 . 2.000 2.023 1.926 2.083 0.083 13 0 "[ . 1 . 2]" 2
3 1 12 PHE O 1 16 LEU N 2.850 2.700 3.000 2.839 2.731 2.911 . 0 0 "[ . 1 . 2]" 2
4 1 13 ALA O 1 17 ALA H 1.900 . 2.000 1.856 1.792 1.923 0.008 17 0 "[ . 1 . 2]" 2
5 1 13 ALA O 1 17 ALA N 2.850 2.700 3.000 2.636 2.593 2.693 0.107 17 0 "[ . 1 . 2]" 2
6 1 14 ARG O 1 18 ASN H 1.900 . 2.000 2.153 2.121 2.181 0.181 8 0 "[ . 1 . 2]" 2
7 1 14 ARG O 1 18 ASN N 2.850 2.700 3.000 3.103 3.074 3.133 0.133 8 0 "[ . 1 . 2]" 2
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