Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
591545 | 2n0o RC | 25529 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n0o
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 107
_Distance_constraint_stats_list.Viol_count 87
_Distance_constraint_stats_list.Viol_total 43.400
_Distance_constraint_stats_list.Viol_max 0.223
_Distance_constraint_stats_list.Viol_rms 0.0177
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0041
_Distance_constraint_stats_list.Viol_average_violations_only 0.0499
_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 ILE 0.144 0.106 9 0 "[ . 1]"
1 2 PHE 0.283 0.223 2 0 "[ . 1]"
1 3 GLY 0.000 0.000 . 0 "[ . 1]"
1 4 ALA 0.087 0.028 8 0 "[ . 1]"
1 5 ILE 0.983 0.100 5 0 "[ . 1]"
1 6 LEU 0.129 0.047 6 0 "[ . 1]"
1 7 PRO 0.154 0.066 5 0 "[ . 1]"
1 8 LEU 0.000 0.000 . 0 "[ . 1]"
1 9 ALA 1.015 0.118 8 0 "[ . 1]"
1 10 LEU 1.115 0.118 8 0 "[ . 1]"
1 11 GLY 0.000 0.000 . 0 "[ . 1]"
1 12 ALA 0.158 0.051 5 0 "[ . 1]"
1 13 LEU 0.130 0.039 4 0 "[ . 1]"
1 14 LYS 0.589 0.082 8 0 "[ . 1]"
1 15 ASN 0.000 0.000 . 0 "[ . 1]"
1 16 LEU 0.796 0.127 8 0 "[ . 1]"
1 17 ILE 1.229 0.139 1 0 "[ . 1]"
1 18 LYS 0.190 0.139 1 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 ILE H1 1 1 ILE MD 5.000 . 5.000 3.880 3.386 4.377 . 0 0 "[ . 1]" 1
2 1 1 ILE H1 1 1 ILE QG 5.000 . 5.000 2.532 1.694 3.316 0.106 9 0 "[ . 1]" 1
3 1 1 ILE HA 1 4 ALA H 5.000 . 5.000 4.291 3.761 4.729 . 0 0 "[ . 1]" 1
4 1 1 ILE MD 1 2 PHE QD 5.000 . 5.000 3.417 2.430 4.038 . 0 0 "[ . 1]" 1
5 1 1 ILE QG 1 2 PHE QB 5.000 . 5.000 3.031 2.698 3.276 . 0 0 "[ . 1]" 1
6 1 2 PHE H 1 2 PHE HA 2.800 . 2.800 2.755 2.696 2.833 0.033 2 0 "[ . 1]" 1
7 1 2 PHE H 1 2 PHE QB 3.400 . 3.400 2.627 2.175 2.906 . 0 0 "[ . 1]" 1
8 1 2 PHE HA 1 2 PHE QB 2.800 . 2.800 2.288 2.169 2.488 . 0 0 "[ . 1]" 1
9 1 2 PHE HA 1 2 PHE QD 3.400 . 3.400 2.772 2.408 3.623 0.223 2 0 "[ . 1]" 1
10 1 2 PHE HA 1 4 ALA H 5.000 . 5.000 3.344 3.081 3.524 . 0 0 "[ . 1]" 1
11 1 2 PHE HA 1 5 ILE H 5.000 . 5.000 2.890 2.677 2.974 . 0 0 "[ . 1]" 1
12 1 2 PHE QB 1 2 PHE QD 2.800 . 2.800 2.158 2.133 2.184 . 0 0 "[ . 1]" 1
13 1 2 PHE QB 1 4 ALA H 5.000 . 5.000 4.284 4.184 4.440 . 0 0 "[ . 1]" 1
14 1 2 PHE QB 1 5 ILE H 5.000 . 5.000 4.459 4.129 4.566 . 0 0 "[ . 1]" 1
15 1 2 PHE QB 1 5 ILE QG 5.000 . 5.000 2.958 2.389 3.246 . 0 0 "[ . 1]" 1
16 1 2 PHE QB 1 6 LEU H 5.000 . 5.000 3.863 3.595 4.157 . 0 0 "[ . 1]" 1
17 1 2 PHE QD 1 5 ILE MD 5.000 . 5.000 2.338 1.991 3.856 . 0 0 "[ . 1]" 1
18 1 3 GLY H 1 4 ALA H 3.400 . 3.400 2.565 2.493 2.639 . 0 0 "[ . 1]" 1
19 1 3 GLY H 1 4 ALA MB 5.000 . 5.000 4.105 3.945 4.183 . 0 0 "[ . 1]" 1
20 1 3 GLY H 1 5 ILE QG 5.000 . 5.000 3.831 3.772 3.883 . 0 0 "[ . 1]" 1
21 1 3 GLY H 1 7 PRO QD 5.000 . 5.000 4.595 4.517 4.643 . 0 0 "[ . 1]" 1
22 1 3 GLY QA 1 5 ILE H 5.000 . 5.000 4.146 3.967 4.427 . 0 0 "[ . 1]" 1
23 1 4 ALA H 1 5 ILE H 3.400 . 3.400 1.819 1.772 1.873 0.028 8 0 "[ . 1]" 1
24 1 4 ALA HA 1 5 ILE H 5.000 . 5.000 3.483 3.423 3.535 . 0 0 "[ . 1]" 1
25 1 4 ALA HA 1 6 LEU H 5.000 . 5.000 4.763 4.623 4.917 . 0 0 "[ . 1]" 1
26 1 4 ALA MB 1 5 ILE H 5.000 . 5.000 2.729 2.513 2.953 . 0 0 "[ . 1]" 1
27 1 5 ILE H 1 5 ILE HA 2.800 . 2.800 2.877 2.830 2.900 0.100 5 0 "[ . 1]" 1
28 1 5 ILE H 1 5 ILE MD 5.000 . 5.000 3.704 3.561 3.901 . 0 0 "[ . 1]" 1
29 1 5 ILE H 1 6 LEU H 5.000 . 5.000 2.493 2.402 2.743 . 0 0 "[ . 1]" 1
30 1 5 ILE H 1 6 LEU HG 5.000 . 5.000 4.294 3.981 4.853 . 0 0 "[ . 1]" 1
31 1 5 ILE H 1 7 PRO QD 5.000 . 5.000 2.907 2.767 3.106 . 0 0 "[ . 1]" 1
32 1 5 ILE HA 1 6 LEU H 5.000 . 5.000 3.565 3.548 3.591 . 0 0 "[ . 1]" 1
33 1 5 ILE HA 1 8 LEU H 5.000 . 5.000 3.788 3.437 4.201 . 0 0 "[ . 1]" 1
34 1 5 ILE HB 1 6 LEU H 5.000 . 5.000 3.947 3.838 4.047 . 0 0 "[ . 1]" 1
35 1 5 ILE QG 1 6 LEU H 5.000 . 5.000 1.821 1.753 1.927 0.047 6 0 "[ . 1]" 1
36 1 5 ILE QG 1 7 PRO QD 5.000 . 5.000 3.295 3.244 3.373 . 0 0 "[ . 1]" 1
37 1 6 LEU H 1 6 LEU QB 3.400 . 3.400 2.447 2.249 2.605 . 0 0 "[ . 1]" 1
38 1 6 LEU H 1 7 PRO QD 5.000 . 5.000 2.118 1.957 2.247 . 0 0 "[ . 1]" 1
39 1 6 LEU HA 1 8 LEU H 5.000 . 5.000 4.439 4.211 4.702 . 0 0 "[ . 1]" 1
40 1 6 LEU HA 1 9 ALA H 5.000 . 5.000 3.636 3.423 3.902 . 0 0 "[ . 1]" 1
41 1 6 LEU HA 1 10 LEU H 5.000 . 5.000 4.285 4.045 4.436 . 0 0 "[ . 1]" 1
42 1 7 PRO HA 1 10 LEU H 3.400 . 3.400 3.384 3.325 3.466 0.066 5 0 "[ . 1]" 1
43 1 7 PRO QD 1 8 LEU H 5.000 . 5.000 2.675 2.477 2.978 . 0 0 "[ . 1]" 1
44 1 7 PRO QD 1 9 ALA H 5.000 . 5.000 4.372 4.214 4.516 . 0 0 "[ . 1]" 1
45 1 8 LEU H 1 8 LEU QB 3.400 . 3.400 2.263 2.063 2.620 . 0 0 "[ . 1]" 1
46 1 8 LEU H 1 9 ALA H . . 3.400 2.710 2.618 2.788 . 0 0 "[ . 1]" 1
47 1 8 LEU HA 1 11 GLY H 5.000 . 5.000 3.572 3.002 4.384 . 0 0 "[ . 1]" 1
48 1 8 LEU HA 1 12 ALA H 5.000 . 5.000 4.286 4.054 4.508 . 0 0 "[ . 1]" 1
49 1 8 LEU QB 1 9 ALA H 5.000 . 5.000 2.608 2.243 3.433 . 0 0 "[ . 1]" 1
50 1 8 LEU QD 1 9 ALA H 5.000 . 5.000 3.564 2.674 3.906 . 0 0 "[ . 1]" 1
51 1 9 ALA H 1 9 ALA MB 3.400 . 3.400 2.210 2.107 2.274 . 0 0 "[ . 1]" 1
52 1 9 ALA H 1 10 LEU H 5.000 . 5.000 2.562 2.390 2.668 . 0 0 "[ . 1]" 1
53 1 9 ALA H 1 10 LEU QB 5.000 . 5.000 4.242 4.100 4.359 . 0 0 "[ . 1]" 1
54 1 9 ALA HA 1 10 LEU H 3.400 . 3.400 3.491 3.459 3.518 0.118 8 0 "[ . 1]" 1
55 1 9 ALA HA 1 11 GLY H 5.000 . 5.000 4.156 3.543 4.876 . 0 0 "[ . 1]" 1
56 1 9 ALA HA 1 12 ALA H 3.400 . 3.400 3.256 3.007 3.451 0.051 5 0 "[ . 1]" 1
57 1 9 ALA HA 1 13 LEU H 5.000 . 5.000 4.229 3.818 5.011 0.011 4 0 "[ . 1]" 1
58 1 10 LEU H 1 11 GLY H 5.000 . 5.000 2.622 2.531 2.731 . 0 0 "[ . 1]" 1
59 1 10 LEU H 1 11 GLY QA 5.000 . 5.000 4.505 4.395 4.542 . 0 0 "[ . 1]" 1
60 1 10 LEU HA 1 14 LYS H 5.000 . 5.000 4.817 4.446 5.055 0.055 9 0 "[ . 1]" 1
61 1 11 GLY H 1 11 GLY QA 2.800 . 2.800 2.227 2.192 2.272 . 0 0 "[ . 1]" 1
62 1 11 GLY QA 1 13 LEU H 5.000 . 5.000 3.845 3.612 4.159 . 0 0 "[ . 1]" 1
63 1 11 GLY QA 1 14 LYS H 3.400 . 3.400 2.952 2.896 3.021 . 0 0 "[ . 1]" 1
64 1 11 GLY QA 1 15 ASN H 5.000 . 5.000 4.216 4.084 4.375 . 0 0 "[ . 1]" 1
65 1 12 ALA H 1 12 ALA MB 2.800 . 2.800 2.229 2.133 2.260 . 0 0 "[ . 1]" 1
66 1 12 ALA H 1 13 LEU H 3.400 . 3.400 2.729 2.624 2.851 . 0 0 "[ . 1]" 1
67 1 12 ALA HA 1 14 LYS H 5.000 . 5.000 4.323 4.191 4.420 . 0 0 "[ . 1]" 1
68 1 12 ALA HA 1 15 ASN H 5.000 . 5.000 3.224 3.134 3.303 . 0 0 "[ . 1]" 1
69 1 12 ALA HA 1 15 ASN QD 5.000 . 5.000 3.996 3.626 4.337 . 0 0 "[ . 1]" 1
70 1 12 ALA HA 1 16 LEU H 5.000 . 5.000 4.876 4.664 5.030 0.030 4 0 "[ . 1]" 1
71 1 12 ALA MB 1 13 LEU H 3.400 . 3.400 2.462 2.351 2.652 . 0 0 "[ . 1]" 1
72 1 12 ALA MB 1 15 ASN H 5.000 . 5.000 4.254 4.217 4.274 . 0 0 "[ . 1]" 1
73 1 13 LEU H 1 13 LEU HA 2.800 . 2.800 2.797 2.772 2.817 0.017 1 0 "[ . 1]" 1
74 1 13 LEU H 1 13 LEU QB 2.800 . 2.800 2.246 2.228 2.275 . 0 0 "[ . 1]" 1
75 1 13 LEU H 1 15 ASN H 5.000 . 5.000 3.845 3.755 3.920 . 0 0 "[ . 1]" 1
76 1 13 LEU HA 1 15 ASN H 5.000 . 5.000 3.884 3.804 4.020 . 0 0 "[ . 1]" 1
77 1 13 LEU HA 1 16 LEU H 5.000 . 5.000 3.348 3.234 3.547 . 0 0 "[ . 1]" 1
78 1 13 LEU HA 1 17 ILE H 5.000 . 5.000 4.385 3.988 4.831 . 0 0 "[ . 1]" 1
79 1 13 LEU QB 1 14 LYS H 3.400 . 3.400 2.540 2.474 2.596 . 0 0 "[ . 1]" 1
80 1 13 LEU QB 1 15 ASN H 5.000 . 5.000 4.439 4.402 4.470 . 0 0 "[ . 1]" 1
81 1 13 LEU HG 1 14 LYS HA 3.400 . 3.400 3.371 3.265 3.439 0.039 4 0 "[ . 1]" 1
82 1 14 LYS H 1 14 LYS HA 2.800 . 2.800 2.830 2.807 2.851 0.051 8 0 "[ . 1]" 1
83 1 14 LYS H 1 14 LYS QB 2.800 . 2.800 2.240 2.165 2.507 . 0 0 "[ . 1]" 1
84 1 14 LYS H 1 14 LYS QD 2.800 . 2.800 2.076 1.834 2.360 . 0 0 "[ . 1]" 1
85 1 14 LYS H 1 15 ASN H 5.000 . 5.000 2.563 2.509 2.625 . 0 0 "[ . 1]" 1
86 1 14 LYS H 1 15 ASN QB 5.000 . 5.000 4.322 4.219 4.439 . 0 0 "[ . 1]" 1
87 1 14 LYS HA 1 15 ASN H 5.000 . 5.000 3.451 3.394 3.486 . 0 0 "[ . 1]" 1
88 1 14 LYS HA 1 17 ILE H 3.400 . 3.400 3.345 3.214 3.482 0.082 8 0 "[ . 1]" 1
89 1 14 LYS HA 1 17 ILE QG 5.000 . 5.000 1.977 1.806 2.201 . 0 0 "[ . 1]" 1
90 1 14 LYS HA 1 18 LYS H 5.000 . 5.000 3.310 2.457 3.889 . 0 0 "[ . 1]" 1
91 1 14 LYS QB 1 15 ASN H 3.400 . 3.400 2.958 2.845 3.103 . 0 0 "[ . 1]" 1
92 1 15 ASN H 1 15 ASN QB 2.800 . 2.800 2.263 2.205 2.310 . 0 0 "[ . 1]" 1
93 1 15 ASN H 1 16 LEU H 2.800 . 2.800 2.419 2.268 2.555 . 0 0 "[ . 1]" 1
94 1 15 ASN H 1 17 ILE H 5.000 . 5.000 4.049 3.792 4.333 . 0 0 "[ . 1]" 1
95 1 15 ASN HA 1 17 ILE H 5.000 . 5.000 4.399 4.005 4.969 . 0 0 "[ . 1]" 1
96 1 15 ASN HA 1 18 LYS H 5.000 . 5.000 4.148 3.770 4.731 . 0 0 "[ . 1]" 1
97 1 15 ASN QB 1 16 LEU H 5.000 . 5.000 3.184 2.991 3.345 . 0 0 "[ . 1]" 1
98 1 15 ASN QB 1 16 LEU HA 5.000 . 5.000 4.215 4.088 4.350 . 0 0 "[ . 1]" 1
99 1 16 LEU H 1 17 ILE H 2.800 . 2.800 2.144 2.068 2.230 . 0 0 "[ . 1]" 1
100 1 16 LEU HA 1 17 ILE H 3.400 . 3.400 3.473 3.392 3.527 0.127 8 0 "[ . 1]" 1
101 1 17 ILE H 1 17 ILE HB 2.800 . 2.800 2.761 2.625 2.849 0.049 4 0 "[ . 1]" 1
102 1 17 ILE H 1 18 LYS H 2.800 . 2.800 2.356 2.160 2.679 . 0 0 "[ . 1]" 1
103 1 17 ILE H 1 18 LYS QD 3.400 . 3.400 2.935 2.839 3.044 . 0 0 "[ . 1]" 1
104 1 17 ILE QG 1 18 LYS H 2.800 . 2.800 1.827 1.661 1.941 0.139 1 0 "[ . 1]" 1
105 1 18 LYS H 1 18 LYS QD 3.400 . 3.400 2.608 2.356 2.823 . 0 0 "[ . 1]" 1
106 1 18 LYS H 1 18 LYS QG 5.000 . 5.000 2.975 2.730 3.239 . 0 0 "[ . 1]" 1
107 1 18 LYS HA 1 18 LYS QB . . 2.800 2.356 2.244 2.418 . 0 0 "[ . 1]" 1
stop_
save_