Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
596110 | 2n0g RC | 25524 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n0g
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 106
_Distance_constraint_stats_list.Viol_count 16
_Distance_constraint_stats_list.Viol_total 10.756
_Distance_constraint_stats_list.Viol_max 0.091
_Distance_constraint_stats_list.Viol_rms 0.0039
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0003
_Distance_constraint_stats_list.Viol_average_violations_only 0.0336
_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 ASN 0.175 0.091 15 0 "[ . 1 . 2]"
1 3 HIS 0.236 0.086 12 0 "[ . 1 . 2]"
1 4 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 ALA 0.175 0.091 15 0 "[ . 1 . 2]"
1 6 VAL 0.221 0.086 12 0 "[ . 1 . 2]"
1 7 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 HIS 0.127 0.026 18 0 "[ . 1 . 2]"
1 9 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 MET 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 2 ASN HA 1 2 ASN QD . . 4.490 3.604 2.057 4.205 . 0 0 "[ . 1 . 2]" 1
2 1 2 ASN HA 1 3 HIS QB . . 4.820 4.372 4.077 4.750 . 0 0 "[ . 1 . 2]" 1
3 1 2 ASN HA 1 4 TRP H . . 4.710 3.618 3.131 4.493 . 0 0 "[ . 1 . 2]" 1
4 1 2 ASN HA 1 5 ALA H . . 5.120 3.972 3.385 4.509 . 0 0 "[ . 1 . 2]" 1
5 1 2 ASN HA 1 5 ALA MB . . 4.250 4.127 3.778 4.341 0.091 15 0 "[ . 1 . 2]" 1
6 1 2 ASN QB 1 3 HIS H . . 4.620 3.819 3.319 4.047 . 0 0 "[ . 1 . 2]" 1
7 1 2 ASN QB 1 3 HIS HA . . 5.040 4.549 4.155 4.960 . 0 0 "[ . 1 . 2]" 1
8 1 2 ASN QB 1 3 HIS QB . . 5.340 5.060 4.556 5.336 . 0 0 "[ . 1 . 2]" 1
9 1 2 ASN QB 1 4 TRP H . . 5.460 4.601 3.195 5.456 . 0 0 "[ . 1 . 2]" 1
10 1 2 ASN QB 1 5 ALA H . . 5.500 3.906 1.999 5.128 . 0 0 "[ . 1 . 2]" 1
11 1 2 ASN QB 1 5 ALA MB . . 4.010 3.134 1.886 4.026 0.016 16 0 "[ . 1 . 2]" 1
12 1 2 ASN QB 1 6 VAL MG2 . . 4.670 3.712 2.798 4.618 . 0 0 "[ . 1 . 2]" 1
13 1 2 ASN QD 1 5 ALA H . . 4.540 3.778 2.064 4.483 . 0 0 "[ . 1 . 2]" 1
14 1 2 ASN QD 1 5 ALA MB . . 4.250 2.521 1.822 3.984 . 0 0 "[ . 1 . 2]" 1
15 1 2 ASN QD 1 6 VAL H . . 4.960 4.520 3.337 4.938 . 0 0 "[ . 1 . 2]" 1
16 1 3 HIS H 1 3 HIS QB . . 3.830 2.365 2.209 2.613 . 0 0 "[ . 1 . 2]" 1
17 1 3 HIS H 1 4 TRP H . . 4.850 2.307 1.871 2.876 . 0 0 "[ . 1 . 2]" 1
18 1 3 HIS HA 1 5 ALA MB . . 5.500 4.899 4.467 5.243 . 0 0 "[ . 1 . 2]" 1
19 1 3 HIS HA 1 6 VAL H . . 3.960 3.416 3.012 3.700 . 0 0 "[ . 1 . 2]" 1
20 1 3 HIS HA 1 6 VAL HB . . 3.850 3.047 2.279 3.650 . 0 0 "[ . 1 . 2]" 1
21 1 3 HIS HA 1 6 VAL MG1 . . 4.800 4.184 3.685 4.510 . 0 0 "[ . 1 . 2]" 1
22 1 3 HIS HA 1 6 VAL MG2 . . 3.810 2.452 2.099 2.730 . 0 0 "[ . 1 . 2]" 1
23 1 3 HIS QB 1 3 HIS HD2 . . 3.170 2.908 2.692 3.184 0.014 8 0 "[ . 1 . 2]" 1
24 1 3 HIS QB 1 4 TRP H . . 3.590 2.716 2.445 2.905 . 0 0 "[ . 1 . 2]" 1
25 1 3 HIS QB 1 6 VAL HB . . 4.810 4.623 3.842 4.822 0.012 18 0 "[ . 1 . 2]" 1
26 1 3 HIS QB 1 6 VAL MG2 . . 4.300 4.159 3.786 4.386 0.086 12 0 "[ . 1 . 2]" 1
27 1 3 HIS HD2 1 6 VAL MG1 . . 5.180 4.423 3.337 5.016 . 0 0 "[ . 1 . 2]" 1
28 1 4 TRP H 1 4 TRP QB . . 2.950 2.156 2.121 2.223 . 0 0 "[ . 1 . 2]" 1
29 1 4 TRP H 1 4 TRP HD1 . . 5.470 4.563 4.441 4.718 . 0 0 "[ . 1 . 2]" 1
30 1 4 TRP HA 1 4 TRP QB . . 2.760 2.474 2.459 2.484 . 0 0 "[ . 1 . 2]" 1
31 1 4 TRP HA 1 4 TRP HD1 . . 3.620 3.561 3.517 3.608 . 0 0 "[ . 1 . 2]" 1
32 1 4 TRP HA 1 4 TRP HE3 . . 3.860 3.818 3.745 3.850 . 0 0 "[ . 1 . 2]" 1
33 1 4 TRP HA 1 5 ALA MB . . 5.500 5.037 5.023 5.050 . 0 0 "[ . 1 . 2]" 1
34 1 4 TRP HA 1 7 GLY H . . 4.310 3.554 3.291 3.896 . 0 0 "[ . 1 . 2]" 1
35 1 4 TRP HA 1 7 GLY QA . . 4.520 4.148 3.880 4.424 . 0 0 "[ . 1 . 2]" 1
36 1 4 TRP QB 1 4 TRP HD1 . . 2.930 2.546 2.537 2.555 . 0 0 "[ . 1 . 2]" 1
37 1 4 TRP QB 1 4 TRP HE1 . . 4.490 4.453 4.449 4.456 . 0 0 "[ . 1 . 2]" 1
38 1 4 TRP QB 1 4 TRP HE3 . . 3.070 2.729 2.698 2.757 . 0 0 "[ . 1 . 2]" 1
39 1 4 TRP QB 1 5 ALA H . . 3.380 2.503 2.319 2.700 . 0 0 "[ . 1 . 2]" 1
40 1 4 TRP QB 1 5 ALA MB . . 4.280 3.737 3.595 3.864 . 0 0 "[ . 1 . 2]" 1
41 1 4 TRP QB 1 6 VAL H . . 4.920 4.578 4.407 4.737 . 0 0 "[ . 1 . 2]" 1
42 1 4 TRP HE3 1 5 ALA H . . 4.010 3.624 3.352 3.883 . 0 0 "[ . 1 . 2]" 1
43 1 4 TRP HE3 1 5 ALA HA . . 3.800 2.640 2.410 2.869 . 0 0 "[ . 1 . 2]" 1
44 1 4 TRP HE3 1 5 ALA MB . . 4.270 3.857 3.530 4.112 . 0 0 "[ . 1 . 2]" 1
45 1 5 ALA H 1 5 ALA MB . . 3.240 2.216 2.069 2.259 . 0 0 "[ . 1 . 2]" 1
46 1 5 ALA H 1 6 VAL H . . 3.770 2.661 2.380 2.796 . 0 0 "[ . 1 . 2]" 1
47 1 5 ALA MB 1 6 VAL H . . 3.650 2.675 2.484 2.865 . 0 0 "[ . 1 . 2]" 1
48 1 5 ALA MB 1 6 VAL HA . . 4.240 3.843 3.709 3.928 . 0 0 "[ . 1 . 2]" 1
49 1 5 ALA MB 1 6 VAL MG2 . . 3.980 3.176 3.051 3.290 . 0 0 "[ . 1 . 2]" 1
50 1 5 ALA MB 1 9 LEU MD1 . . 4.310 2.953 1.894 3.672 . 0 0 "[ . 1 . 2]" 1
51 1 6 VAL H 1 6 VAL HB . . 3.280 2.585 2.509 2.653 . 0 0 "[ . 1 . 2]" 1
52 1 6 VAL H 1 6 VAL MG1 . . 4.230 3.783 3.779 3.796 . 0 0 "[ . 1 . 2]" 1
53 1 6 VAL H 1 6 VAL MG2 . . 3.340 1.985 1.851 2.226 . 0 0 "[ . 1 . 2]" 1
54 1 6 VAL H 1 7 GLY H . . 3.690 2.652 2.431 2.765 . 0 0 "[ . 1 . 2]" 1
55 1 6 VAL H 1 9 LEU MD1 . . 4.620 3.938 3.176 4.500 . 0 0 "[ . 1 . 2]" 1
56 1 6 VAL HA 1 6 VAL MG1 . . 3.380 2.324 2.302 2.354 . 0 0 "[ . 1 . 2]" 1
57 1 6 VAL HA 1 6 VAL MG2 . . 3.060 2.424 2.375 2.471 . 0 0 "[ . 1 . 2]" 1
58 1 6 VAL HA 1 9 LEU H . . 3.890 3.120 2.883 3.827 . 0 0 "[ . 1 . 2]" 1
59 1 6 VAL HA 1 9 LEU HB2 . . 4.470 2.490 2.045 2.884 . 0 0 "[ . 1 . 2]" 1
60 1 6 VAL HA 1 9 LEU QB . . 3.860 2.469 2.034 2.847 . 0 0 "[ . 1 . 2]" 1
61 1 6 VAL HA 1 9 LEU HB3 . . 4.470 4.108 3.605 4.433 . 0 0 "[ . 1 . 2]" 1
62 1 6 VAL HA 1 9 LEU MD1 . . 3.630 2.370 2.056 3.234 . 0 0 "[ . 1 . 2]" 1
63 1 6 VAL HA 1 9 LEU HG . . 4.550 3.445 2.406 4.515 . 0 0 "[ . 1 . 2]" 1
64 1 6 VAL HA 1 10 MET H . . 4.720 3.539 2.462 4.068 . 0 0 "[ . 1 . 2]" 1
65 1 6 VAL HB 1 7 GLY H . . 3.730 2.928 2.729 2.996 . 0 0 "[ . 1 . 2]" 1
66 1 6 VAL MG1 1 7 GLY H . . 4.220 3.744 3.572 3.824 . 0 0 "[ . 1 . 2]" 1
67 1 6 VAL MG1 1 10 MET HA . . 5.320 4.365 2.581 5.187 . 0 0 "[ . 1 . 2]" 1
68 1 6 VAL MG1 1 10 MET HG2 . . 4.680 3.518 2.165 4.635 . 0 0 "[ . 1 . 2]" 1
69 1 6 VAL MG1 1 10 MET HG3 . . 4.680 3.515 2.230 4.523 . 0 0 "[ . 1 . 2]" 1
70 1 6 VAL MG2 1 7 GLY H . . 4.370 3.903 3.814 3.951 . 0 0 "[ . 1 . 2]" 1
71 1 7 GLY H 1 7 GLY QA . . 2.770 2.214 2.205 2.231 . 0 0 "[ . 1 . 2]" 1
72 1 7 GLY H 1 8 HIS H . . 4.000 2.710 2.526 2.897 . 0 0 "[ . 1 . 2]" 1
73 1 7 GLY QA 1 8 HIS HA . . 4.820 4.031 3.998 4.045 . 0 0 "[ . 1 . 2]" 1
74 1 7 GLY QA 1 10 MET H . . 5.270 3.968 3.681 4.596 . 0 0 "[ . 1 . 2]" 1
75 1 8 HIS H 1 8 HIS HB2 . . 3.640 2.485 2.212 3.664 0.024 16 0 "[ . 1 . 2]" 1
76 1 8 HIS H 1 8 HIS QB . . 3.150 2.301 2.191 2.545 . 0 0 "[ . 1 . 2]" 1
77 1 8 HIS H 1 8 HIS HB3 . . 3.640 3.130 2.406 3.653 0.013 4 0 "[ . 1 . 2]" 1
78 1 8 HIS H 1 8 HIS HD2 . . 5.500 4.853 3.393 5.526 0.026 15 0 "[ . 1 . 2]" 1
79 1 8 HIS H 1 9 LEU H . . 3.930 2.269 1.949 2.634 . 0 0 "[ . 1 . 2]" 1
80 1 8 HIS H 1 10 MET H . . 4.530 4.036 3.587 4.404 . 0 0 "[ . 1 . 2]" 1
81 1 8 HIS HA 1 9 LEU HG . . 5.500 5.405 5.223 5.492 . 0 0 "[ . 1 . 2]" 1
82 1 8 HIS QB 1 8 HIS HD2 . . 3.380 2.812 2.624 3.309 . 0 0 "[ . 1 . 2]" 1
83 1 8 HIS HB2 1 8 HIS HD2 . . 3.890 3.257 2.689 3.916 0.026 18 0 "[ . 1 . 2]" 1
84 1 8 HIS HB2 1 9 LEU H . . 4.010 3.338 2.573 3.997 . 0 0 "[ . 1 . 2]" 1
85 1 8 HIS HB3 1 8 HIS HD2 . . 3.890 3.384 2.692 3.914 0.024 14 0 "[ . 1 . 2]" 1
86 1 8 HIS HB3 1 9 LEU H . . 4.010 3.224 2.118 3.912 . 0 0 "[ . 1 . 2]" 1
87 1 9 LEU H 1 9 LEU HB2 . . 3.780 2.464 2.319 2.667 . 0 0 "[ . 1 . 2]" 1
88 1 9 LEU H 1 9 LEU QB . . 3.160 2.424 2.292 2.601 . 0 0 "[ . 1 . 2]" 1
89 1 9 LEU H 1 9 LEU HB3 . . 3.780 3.611 3.594 3.635 . 0 0 "[ . 1 . 2]" 1
90 1 9 LEU H 1 9 LEU MD1 . . 4.550 3.421 3.235 3.631 . 0 0 "[ . 1 . 2]" 1
91 1 9 LEU H 1 9 LEU MD2 . . 4.720 3.601 3.009 3.888 . 0 0 "[ . 1 . 2]" 1
92 1 9 LEU H 1 9 LEU HG . . 3.610 2.317 1.970 2.691 . 0 0 "[ . 1 . 2]" 1
93 1 9 LEU H 1 10 MET H . . 3.630 2.666 2.384 3.095 . 0 0 "[ . 1 . 2]" 1
94 1 9 LEU HA 1 9 LEU MD2 . . 3.230 2.260 2.180 2.330 . 0 0 "[ . 1 . 2]" 1
95 1 9 LEU HA 1 9 LEU HG . . 3.900 2.943 2.750 3.273 . 0 0 "[ . 1 . 2]" 1
96 1 9 LEU QB 1 10 MET H . . 3.880 2.416 2.007 2.850 . 0 0 "[ . 1 . 2]" 1
97 1 9 LEU HB2 1 10 MET H . . 4.410 2.464 2.035 2.946 . 0 0 "[ . 1 . 2]" 1
98 1 9 LEU HB2 1 10 MET HA . . 5.040 4.347 4.073 4.705 . 0 0 "[ . 1 . 2]" 1
99 1 9 LEU HB3 1 10 MET H . . 4.410 3.507 3.051 3.929 . 0 0 "[ . 1 . 2]" 1
100 1 9 LEU HB3 1 10 MET HA . . 5.040 4.445 4.162 4.778 . 0 0 "[ . 1 . 2]" 1
101 1 9 LEU MD1 1 10 MET H . . 5.240 4.251 3.904 4.723 . 0 0 "[ . 1 . 2]" 1
102 1 9 LEU MD2 1 10 MET H . . 5.500 4.711 4.544 4.877 . 0 0 "[ . 1 . 2]" 1
103 1 10 MET H 1 10 MET QB . . 3.510 2.448 2.118 3.409 . 0 0 "[ . 1 . 2]" 1
104 1 10 MET H 1 10 MET HG2 . . 4.610 3.509 2.448 4.597 . 0 0 "[ . 1 . 2]" 1
105 1 10 MET H 1 10 MET QG . . 4.050 2.810 1.962 4.048 . 0 0 "[ . 1 . 2]" 1
106 1 10 MET H 1 10 MET HG3 . . 4.610 3.236 1.980 4.588 . 0 0 "[ . 1 . 2]" 1
stop_
save_