Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
587125 | 2mxh RC | 25409 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mxh
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 89
_Distance_constraint_stats_list.Viol_count 485
_Distance_constraint_stats_list.Viol_total 661.798
_Distance_constraint_stats_list.Viol_max 0.288
_Distance_constraint_stats_list.Viol_rms 0.0437
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0186
_Distance_constraint_stats_list.Viol_average_violations_only 0.0682
_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 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 ALA 1.352 0.101 11 0 "[ . 1 . 2]"
1 3 ARG 5.233 0.288 11 0 "[ . 1 . 2]"
1 4 GLY 1.479 0.153 16 0 "[ . 1 . 2]"
1 5 TRP 5.557 0.288 11 0 "[ . 1 . 2]"
1 6 LYS 6.877 0.252 14 0 "[ . 1 . 2]"
1 7 ARG 12.439 0.260 14 0 "[ . 1 . 2]"
1 8 LYS 7.176 0.232 6 0 "[ . 1 . 2]"
1 9 CYS 2.539 0.166 3 0 "[ . 1 . 2]"
1 10 PRO 2.877 0.247 6 0 "[ . 1 . 2]"
1 11 LEU 1.314 0.166 20 0 "[ . 1 . 2]"
1 12 PHE 8.122 0.247 6 0 "[ . 1 . 2]"
1 13 GLY 3.399 0.184 14 0 "[ . 1 . 2]"
1 14 LYS 1.313 0.216 11 0 "[ . 1 . 2]"
1 15 GLY 0.818 0.075 1 0 "[ . 1 . 2]"
1 16 GLY 0.556 0.106 11 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 1 VAL HA 1 2 ALA H . . 3.300 2.495 2.142 2.949 . 0 0 "[ . 1 . 2]" 1
2 1 1 VAL QG 1 2 ALA H . . 4.000 3.285 2.276 3.592 . 0 0 "[ . 1 . 2]" 1
3 1 2 ALA H 1 2 ALA MB . . 3.500 2.360 2.181 2.500 . 0 0 "[ . 1 . 2]" 1
4 1 2 ALA H 1 3 ARG H . . 3.500 3.441 3.054 3.601 0.101 11 0 "[ . 1 . 2]" 1
5 1 2 ALA HA 1 3 ARG H . . 3.300 2.499 2.385 2.767 . 0 0 "[ . 1 . 2]" 1
6 1 2 ALA MB 1 3 ARG H . . 3.800 3.701 3.676 3.721 . 0 0 "[ . 1 . 2]" 1
7 1 2 ALA MB 1 4 GLY H . . 4.500 3.879 3.502 4.545 0.045 11 0 "[ . 1 . 2]" 1
8 1 2 ALA MB 1 5 TRP H . . 4.200 3.742 3.010 4.229 0.029 17 0 "[ . 1 . 2]" 1
9 1 2 ALA MB 1 5 TRP HD1 . . 4.500 3.620 2.172 4.094 . 0 0 "[ . 1 . 2]" 1
10 1 2 ALA MB 1 13 GLY H . . 4.500 4.477 3.829 4.585 0.085 15 0 "[ . 1 . 2]" 1
11 1 3 ARG H 1 3 ARG QB . . 3.500 2.239 2.056 2.487 . 0 0 "[ . 1 . 2]" 1
12 1 3 ARG H 1 3 ARG QD . . 4.200 4.099 3.301 4.350 0.150 11 0 "[ . 1 . 2]" 1
13 1 3 ARG H 1 3 ARG QG . . 4.000 3.656 2.610 4.078 0.078 17 0 "[ . 1 . 2]" 1
14 1 3 ARG H 1 4 GLY H . . 3.500 2.481 2.129 2.842 . 0 0 "[ . 1 . 2]" 1
15 1 3 ARG HA 1 4 GLY H . . 3.500 3.408 3.351 3.573 0.073 11 0 "[ . 1 . 2]" 1
16 1 3 ARG HA 1 5 TRP H . . 4.500 3.380 3.177 3.870 . 0 0 "[ . 1 . 2]" 1
17 1 3 ARG QB 1 4 GLY H . . 3.500 3.245 2.693 3.653 0.153 16 0 "[ . 1 . 2]" 1
18 1 3 ARG QB 1 5 TRP HD1 . . 4.800 4.244 3.809 4.966 0.166 11 0 "[ . 1 . 2]" 1
19 1 3 ARG QD 1 4 GLY H . . 4.500 4.294 3.829 4.578 0.078 6 0 "[ . 1 . 2]" 1
20 1 3 ARG QG 1 4 GLY H . . 4.500 3.531 2.198 4.343 . 0 0 "[ . 1 . 2]" 1
21 1 3 ARG QG 1 5 TRP HD1 . . 4.800 4.228 3.508 5.088 0.288 11 0 "[ . 1 . 2]" 1
22 1 3 ARG QG 1 7 ARG H . . 4.500 4.556 4.514 4.623 0.123 11 0 "[ . 1 . 2]" 1
23 1 4 GLY H 1 5 TRP H . . 3.500 2.753 2.709 2.815 . 0 0 "[ . 1 . 2]" 1
24 1 4 GLY QA 1 5 TRP H . . 3.500 2.880 2.835 2.900 . 0 0 "[ . 1 . 2]" 1
25 1 4 GLY QA 1 16 GLY H . . 4.000 4.022 4.000 4.106 0.106 11 0 "[ . 1 . 2]" 1
26 1 5 TRP H 1 5 TRP QB . . 3.800 2.420 2.311 2.656 . 0 0 "[ . 1 . 2]" 1
27 1 5 TRP H 1 6 LYS H . . 3.500 2.665 2.161 3.421 . 0 0 "[ . 1 . 2]" 1
28 1 5 TRP HA 1 6 LYS H . . 3.500 3.500 3.380 3.553 0.053 16 0 "[ . 1 . 2]" 1
29 1 5 TRP HA 1 9 CYS H . . 4.200 4.152 3.527 4.366 0.166 3 0 "[ . 1 . 2]" 1
30 1 5 TRP QB 1 5 TRP HE1 . . 4.500 4.507 4.415 4.550 0.050 20 0 "[ . 1 . 2]" 1
31 1 5 TRP QB 1 6 LYS H . . 3.500 3.211 1.996 3.725 0.225 20 0 "[ . 1 . 2]" 1
32 1 5 TRP HD1 1 12 PHE QB . . 4.500 4.575 4.509 4.635 0.135 6 0 "[ . 1 . 2]" 1
33 1 6 LYS H 1 6 LYS QB . . 3.800 2.312 2.191 2.621 . 0 0 "[ . 1 . 2]" 1
34 1 6 LYS H 1 6 LYS QD . . 3.800 3.577 2.824 4.041 0.241 12 0 "[ . 1 . 2]" 1
35 1 6 LYS H 1 6 LYS QG . . 4.000 3.314 2.004 4.076 0.076 8 0 "[ . 1 . 2]" 1
36 1 6 LYS H 1 7 ARG H . . 3.500 2.498 2.242 2.933 . 0 0 "[ . 1 . 2]" 1
37 1 6 LYS HA 1 7 ARG H . . 3.300 3.422 3.360 3.552 0.252 14 0 "[ . 1 . 2]" 1
38 1 6 LYS QB 1 7 ARG H . . 3.500 3.119 2.532 3.690 0.190 3 0 "[ . 1 . 2]" 1
39 1 6 LYS QD 1 7 ARG H . . 4.500 4.021 2.884 4.661 0.161 19 0 "[ . 1 . 2]" 1
40 1 6 LYS QG 1 7 ARG H . . 4.200 3.945 2.270 4.374 0.174 19 0 "[ . 1 . 2]" 1
41 1 7 ARG H 1 7 ARG QB . . 3.500 2.284 2.057 2.601 . 0 0 "[ . 1 . 2]" 1
42 1 7 ARG H 1 7 ARG QD . . 3.800 3.847 3.533 4.032 0.232 14 0 "[ . 1 . 2]" 1
43 1 7 ARG H 1 7 ARG QG . . 3.800 2.742 1.842 4.060 0.260 14 0 "[ . 1 . 2]" 1
44 1 7 ARG H 1 8 LYS H . . 3.500 3.111 2.873 3.249 . 0 0 "[ . 1 . 2]" 1
45 1 7 ARG HA 1 8 LYS H . . 3.500 3.539 3.519 3.569 0.069 14 0 "[ . 1 . 2]" 1
46 1 7 ARG QB 1 8 LYS H . . 3.500 1.943 1.798 2.260 . 0 0 "[ . 1 . 2]" 1
47 1 7 ARG QD 1 8 LYS H . . 4.000 4.072 3.875 4.198 0.198 8 0 "[ . 1 . 2]" 1
48 1 7 ARG QG 1 8 LYS H . . 3.700 3.808 3.185 3.916 0.216 9 0 "[ . 1 . 2]" 1
49 1 8 LYS H 1 8 LYS QB . . 3.800 2.602 2.259 3.034 . 0 0 "[ . 1 . 2]" 1
50 1 8 LYS H 1 8 LYS QD . . 3.800 3.485 2.181 3.911 0.111 6 0 "[ . 1 . 2]" 1
51 1 8 LYS H 1 8 LYS QG . . 3.800 2.391 1.827 4.032 0.232 6 0 "[ . 1 . 2]" 1
52 1 8 LYS H 1 9 CYS H . . 3.500 2.823 2.781 2.911 . 0 0 "[ . 1 . 2]" 1
53 1 8 LYS HA 1 9 CYS H . . 3.500 3.546 3.537 3.553 0.053 11 0 "[ . 1 . 2]" 1
54 1 8 LYS QB 1 9 CYS H . . 3.500 1.996 1.852 2.332 . 0 0 "[ . 1 . 2]" 1
55 1 8 LYS QD 1 9 CYS H . . 4.000 3.702 1.926 4.010 0.010 11 0 "[ . 1 . 2]" 1
56 1 8 LYS QG 1 9 CYS H . . 3.800 3.213 1.855 3.873 0.073 2 0 "[ . 1 . 2]" 1
57 1 9 CYS H 1 9 CYS QB . . 3.800 2.425 2.060 2.873 . 0 0 "[ . 1 . 2]" 1
58 1 9 CYS QB 1 11 LEU H . . 4.500 2.567 2.323 3.032 . 0 0 "[ . 1 . 2]" 1
59 1 9 CYS QB 1 12 PHE H . . 4.500 3.343 2.651 4.063 . 0 0 "[ . 1 . 2]" 1
60 1 9 CYS QB 1 12 PHE QD . . 4.500 3.120 1.909 4.510 0.010 18 0 "[ . 1 . 2]" 1
61 1 10 PRO HA 1 12 PHE H . . 4.800 3.517 3.302 3.924 . 0 0 "[ . 1 . 2]" 1
62 1 10 PRO QB 1 11 LEU H . . 5.300 3.569 3.456 3.638 . 0 0 "[ . 1 . 2]" 1
63 1 10 PRO QD 1 12 PHE H . . 4.500 4.644 4.530 4.747 0.247 6 0 "[ . 1 . 2]" 1
64 1 10 PRO QG 1 11 LEU H . . 5.300 2.958 2.748 3.094 . 0 0 "[ . 1 . 2]" 1
65 1 11 LEU H 1 11 LEU QB . . 3.500 2.652 2.298 3.109 . 0 0 "[ . 1 . 2]" 1
66 1 11 LEU H 1 11 LEU QD . . 3.800 2.789 2.347 3.045 . 0 0 "[ . 1 . 2]" 1
67 1 11 LEU H 1 11 LEU HG . . 3.800 2.256 1.931 2.710 . 0 0 "[ . 1 . 2]" 1
68 1 11 LEU H 1 12 PHE H . . 3.500 2.500 2.255 2.621 . 0 0 "[ . 1 . 2]" 1
69 1 11 LEU HA 1 12 PHE H . . 3.500 3.219 2.979 3.362 . 0 0 "[ . 1 . 2]" 1
70 1 11 LEU QB 1 12 PHE H . . 3.800 3.846 3.739 3.966 0.166 20 0 "[ . 1 . 2]" 1
71 1 11 LEU QD 1 12 PHE H . . 4.100 3.575 2.788 4.163 0.063 19 0 "[ . 1 . 2]" 1
72 1 11 LEU HG 1 12 PHE H . . 3.900 3.190 2.744 3.917 0.017 15 0 "[ . 1 . 2]" 1
73 1 12 PHE H 1 12 PHE HB2 . . 3.800 2.250 2.178 2.387 . 0 0 "[ . 1 . 2]" 1
74 1 12 PHE H 1 12 PHE HB3 . . 3.800 3.190 2.913 3.618 . 0 0 "[ . 1 . 2]" 1
75 1 12 PHE H 1 13 GLY H . . 3.500 3.266 2.576 3.684 0.184 14 0 "[ . 1 . 2]" 1
76 1 12 PHE HA 1 13 GLY H . . 3.300 2.747 2.448 3.224 . 0 0 "[ . 1 . 2]" 1
77 1 12 PHE QB 1 13 GLY H . . 3.800 3.835 3.463 3.962 0.162 3 0 "[ . 1 . 2]" 1
78 1 13 GLY H 1 14 LYS H . . 3.500 2.764 2.430 3.623 0.123 14 0 "[ . 1 . 2]" 1
79 1 13 GLY QA 1 14 LYS H . . 3.500 2.812 2.534 2.914 . 0 0 "[ . 1 . 2]" 1
80 1 14 LYS H 1 14 LYS QB . . 3.800 2.747 2.217 3.110 . 0 0 "[ . 1 . 2]" 1
81 1 14 LYS H 1 14 LYS QD . . 4.000 3.283 1.925 4.216 0.216 11 0 "[ . 1 . 2]" 1
82 1 14 LYS H 1 14 LYS QG . . 4.000 2.442 1.957 4.065 0.065 11 0 "[ . 1 . 2]" 1
83 1 14 LYS H 1 15 GLY H . . 3.500 2.279 1.864 3.087 . 0 0 "[ . 1 . 2]" 1
84 1 14 LYS HA 1 15 GLY H . . 3.500 3.506 3.427 3.575 0.075 1 0 "[ . 1 . 2]" 1
85 1 14 LYS QB 1 15 GLY H . . 3.500 3.073 1.890 3.539 0.039 16 0 "[ . 1 . 2]" 1
86 1 14 LYS QD 1 15 GLY H . . 4.000 3.488 2.017 4.024 0.024 13 0 "[ . 1 . 2]" 1
87 1 14 LYS QG 1 15 GLY H . . 3.800 2.620 1.975 3.872 0.072 18 0 "[ . 1 . 2]" 1
88 1 15 GLY H 1 16 GLY H . . 3.500 3.342 2.707 3.538 0.038 2 0 "[ . 1 . 2]" 1
89 1 15 GLY QA 1 16 GLY H . . 3.500 2.210 2.126 2.360 . 0 0 "[ . 1 . 2]" 1
stop_
save_