Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
418260 | 2e4e RC | 15107 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2e4e
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 113
_Distance_constraint_stats_list.Viol_count 777
_Distance_constraint_stats_list.Viol_total 1500.607
_Distance_constraint_stats_list.Viol_max 0.300
_Distance_constraint_stats_list.Viol_rms 0.0599
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0251
_Distance_constraint_stats_list.Viol_average_violations_only 0.0840
_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 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 2 TYR 7.654 0.175 13 0 "[ . 1 . 2 ]"
1 3 ASP 3.735 0.121 23 0 "[ . 1 . 2 ]"
1 4 PRO 14.864 0.216 23 0 "[ . 1 . 2 ]"
1 5 ALA 1.687 0.055 13 0 "[ . 1 . 2 ]"
1 6 THR 6.811 0.183 10 0 "[ . 1 . 2 ]"
1 7 GLY 4.776 0.110 23 0 "[ . 1 . 2 ]"
1 8 THR 22.091 0.300 7 0 "[ . 1 . 2 ]"
1 9 PHE 26.799 0.300 7 0 "[ . 1 . 2 ]"
1 10 GLY 10.424 0.276 2 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 GLY QA 1 2 TYR H 2.000 . 2.800 2.333 2.114 2.742 . 0 0 "[ . 1 . 2 ]" 1
2 1 1 GLY QA 1 2 TYR QD 5.000 2.500 6.000 5.561 5.327 5.722 . 0 0 "[ . 1 . 2 ]" 1
3 1 2 TYR H 1 2 TYR HA 2.000 . 2.800 2.802 2.792 2.830 0.030 13 0 "[ . 1 . 2 ]" 1
4 1 2 TYR H 1 2 TYR HB2 2.000 . 2.800 2.547 2.408 2.589 . 0 0 "[ . 1 . 2 ]" 1
5 1 2 TYR H 1 2 TYR HB3 2.000 . 2.800 2.522 2.482 2.686 . 0 0 "[ . 1 . 2 ]" 1
6 1 2 TYR H 1 2 TYR QD 3.500 . 4.500 4.197 4.153 4.203 . 0 0 "[ . 1 . 2 ]" 1
7 1 2 TYR H 1 3 ASP H 3.500 . 4.500 4.543 4.534 4.581 0.081 13 0 "[ . 1 . 2 ]" 1
8 1 2 TYR HA 1 2 TYR HB2 2.500 . 3.500 2.451 2.426 2.545 . 0 0 "[ . 1 . 2 ]" 1
9 1 2 TYR HA 1 2 TYR HB3 2.500 . 3.500 3.024 3.009 3.027 . 0 0 "[ . 1 . 2 ]" 1
10 1 2 TYR HA 1 2 TYR QD 2.000 . 2.800 2.822 2.811 2.878 0.078 23 0 "[ . 1 . 2 ]" 1
11 1 2 TYR HA 1 3 ASP H 2.000 . 2.800 2.155 2.139 2.291 . 0 0 "[ . 1 . 2 ]" 1
12 1 2 TYR HB2 1 2 TYR QD 2.000 . 2.800 2.434 2.390 2.442 . 0 0 "[ . 1 . 2 ]" 1
13 1 2 TYR HB2 1 9 PHE QE 2.500 . 3.500 3.510 3.505 3.514 0.014 17 0 "[ . 1 . 2 ]" 1
14 1 2 TYR HB3 1 2 TYR QD 2.000 . 2.800 2.375 2.368 2.405 . 0 0 "[ . 1 . 2 ]" 1
15 1 2 TYR HB3 1 3 ASP H 3.500 . 4.500 4.120 3.563 4.210 . 0 0 "[ . 1 . 2 ]" 1
16 1 2 TYR QD 1 3 ASP H 2.500 . 3.500 3.461 2.848 3.532 0.032 19 0 "[ . 1 . 2 ]" 1
17 1 2 TYR QD 1 4 PRO HA 3.500 . 4.500 3.229 2.850 3.317 . 0 0 "[ . 1 . 2 ]" 1
18 1 2 TYR QD 1 4 PRO QB 2.500 . 3.500 3.613 3.603 3.675 0.175 13 0 "[ . 1 . 2 ]" 1
19 1 2 TYR QD 1 4 PRO HD3 2.500 . 3.500 3.375 2.018 3.516 0.016 3 0 "[ . 1 . 2 ]" 1
20 1 2 TYR QD 1 4 PRO QG 5.000 2.500 6.000 2.423 2.327 2.455 0.173 13 0 "[ . 1 . 2 ]" 1
21 1 2 TYR QD 1 9 PHE HA 3.500 . 4.500 3.459 3.165 3.811 . 0 0 "[ . 1 . 2 ]" 1
22 1 2 TYR QE 1 3 ASP H 5.000 2.500 6.000 4.398 3.796 4.481 . 0 0 "[ . 1 . 2 ]" 1
23 1 2 TYR QE 1 3 ASP HB3 5.000 2.500 6.000 5.365 5.013 5.476 . 0 0 "[ . 1 . 2 ]" 1
24 1 2 TYR QE 1 4 PRO HA 2.500 . 3.500 2.063 1.937 2.173 . 0 0 "[ . 1 . 2 ]" 1
25 1 2 TYR QE 1 4 PRO QB 3.500 . 4.500 3.224 3.128 3.683 . 0 0 "[ . 1 . 2 ]" 1
26 1 2 TYR QE 1 4 PRO HD3 5.000 2.500 6.000 4.765 4.087 4.856 . 0 0 "[ . 1 . 2 ]" 1
27 1 2 TYR QE 1 4 PRO QG 2.500 . 3.500 3.532 3.514 3.566 0.066 13 0 "[ . 1 . 2 ]" 1
28 1 2 TYR QE 1 7 GLY HA2 2.500 . 3.500 3.067 2.326 3.260 . 0 0 "[ . 1 . 2 ]" 1
29 1 2 TYR QE 1 7 GLY HA3 5.000 2.500 6.000 4.343 3.940 4.560 . 0 0 "[ . 1 . 2 ]" 1
30 1 2 TYR QE 1 8 THR HA 3.500 . 4.500 3.874 3.448 4.160 . 0 0 "[ . 1 . 2 ]" 1
31 1 2 TYR QE 1 9 PHE QD 2.500 . 3.500 3.494 3.317 3.519 0.019 17 0 "[ . 1 . 2 ]" 1
32 1 3 ASP H 1 3 ASP HA 2.000 . 2.800 2.896 2.888 2.921 0.121 23 0 "[ . 1 . 2 ]" 1
33 1 3 ASP H 1 3 ASP HB2 2.000 . 2.800 2.480 2.427 2.815 0.015 13 0 "[ . 1 . 2 ]" 1
34 1 3 ASP H 1 3 ASP HB3 2.000 . 2.800 2.800 2.750 2.815 0.015 13 0 "[ . 1 . 2 ]" 1
35 1 3 ASP H 1 4 PRO HD2 5.000 2.500 6.000 5.234 4.522 5.306 . 0 0 "[ . 1 . 2 ]" 1
36 1 3 ASP H 1 4 PRO HD3 5.000 2.500 6.000 4.024 3.368 4.097 . 0 0 "[ . 1 . 2 ]" 1
37 1 3 ASP H 1 9 PHE HA 3.500 . 4.500 2.396 2.163 2.621 . 0 0 "[ . 1 . 2 ]" 1
38 1 3 ASP HA 1 3 ASP HB2 2.500 . 3.500 2.626 2.589 2.635 . 0 0 "[ . 1 . 2 ]" 1
39 1 3 ASP HA 1 3 ASP HB3 2.500 . 3.500 2.993 2.988 3.004 . 0 0 "[ . 1 . 2 ]" 1
40 1 3 ASP HA 1 4 PRO HD2 2.000 . 2.800 2.687 2.385 2.728 . 0 0 "[ . 1 . 2 ]" 1
41 1 3 ASP HA 1 4 PRO HD3 2.000 . 2.800 1.972 1.916 2.484 . 0 0 "[ . 1 . 2 ]" 1
42 1 3 ASP HA 1 5 ALA H 3.500 . 4.500 3.719 3.399 3.761 . 0 0 "[ . 1 . 2 ]" 1
43 1 3 ASP HB3 1 4 PRO HD2 5.000 2.500 6.000 4.914 4.897 5.002 . 0 0 "[ . 1 . 2 ]" 1
44 1 3 ASP HB3 1 5 ALA H 3.500 . 4.500 4.477 4.297 4.508 0.008 19 0 "[ . 1 . 2 ]" 1
45 1 3 ASP HB3 1 6 THR H 3.500 . 4.500 3.380 3.270 3.429 . 0 0 "[ . 1 . 2 ]" 1
46 1 3 ASP HB3 1 8 THR H 3.500 . 4.500 2.269 2.004 2.543 . 0 0 "[ . 1 . 2 ]" 1
47 1 4 PRO HA 1 4 PRO HD3 5.000 2.500 6.000 3.871 3.634 3.901 . 0 0 "[ . 1 . 2 ]" 1
48 1 4 PRO HA 1 4 PRO QG 2.000 . 2.800 2.956 2.842 2.978 0.178 19 0 "[ . 1 . 2 ]" 1
49 1 4 PRO HA 1 5 ALA H 2.500 . 3.500 3.518 3.501 3.523 0.023 10 0 "[ . 1 . 2 ]" 1
50 1 4 PRO HA 1 6 THR H 5.000 2.500 6.000 4.763 4.711 4.799 . 0 0 "[ . 1 . 2 ]" 1
51 1 4 PRO HA 1 7 GLY H 2.500 . 3.500 3.518 3.507 3.526 0.026 7 0 "[ . 1 . 2 ]" 1
52 1 4 PRO QB 1 4 PRO HD2 2.000 . 2.800 2.792 2.776 2.865 0.065 23 0 "[ . 1 . 2 ]" 1
53 1 4 PRO QB 1 4 PRO HD3 2.500 . 3.500 3.523 3.508 3.527 0.027 22 0 "[ . 1 . 2 ]" 1
54 1 4 PRO QB 1 4 PRO QG 2.000 . 2.800 1.963 1.960 1.966 . 0 0 "[ . 1 . 2 ]" 1
55 1 4 PRO QB 1 5 ALA H 2.000 . 2.800 2.815 2.802 2.828 0.028 13 0 "[ . 1 . 2 ]" 1
56 1 4 PRO QB 1 7 GLY H 5.000 2.500 6.000 4.871 4.857 4.885 . 0 0 "[ . 1 . 2 ]" 1
57 1 4 PRO HD2 1 4 PRO QG 5.000 2.500 6.000 2.318 2.284 2.324 0.216 23 0 "[ . 1 . 2 ]" 1
58 1 4 PRO HD2 1 5 ALA H 2.500 . 3.500 2.276 2.180 2.906 . 0 0 "[ . 1 . 2 ]" 1
59 1 4 PRO HD3 1 4 PRO QG 2.500 . 3.500 2.205 2.203 2.209 . 0 0 "[ . 1 . 2 ]" 1
60 1 4 PRO QG 1 5 ALA H 5.000 2.500 6.000 3.732 3.687 3.980 . 0 0 "[ . 1 . 2 ]" 1
61 1 5 ALA H 1 5 ALA HA 2.000 . 2.800 2.798 2.791 2.802 0.002 14 0 "[ . 1 . 2 ]" 1
62 1 5 ALA H 1 5 ALA MB 2.000 . 2.800 2.158 2.097 2.234 . 0 0 "[ . 1 . 2 ]" 1
63 1 5 ALA H 1 6 THR H 2.000 . 2.800 2.837 2.820 2.855 0.055 13 0 "[ . 1 . 2 ]" 1
64 1 5 ALA H 1 6 THR MG 5.000 2.500 6.000 5.945 5.923 5.957 . 0 0 "[ . 1 . 2 ]" 1
65 1 5 ALA HA 1 5 ALA MB 2.000 . 2.800 2.113 2.100 2.130 . 0 0 "[ . 1 . 2 ]" 1
66 1 5 ALA MB 1 6 THR H 2.500 . 3.500 2.313 2.220 2.431 . 0 0 "[ . 1 . 2 ]" 1
67 1 5 ALA MB 1 7 GLY H 3.500 . 4.500 4.102 4.044 4.179 . 0 0 "[ . 1 . 2 ]" 1
68 1 6 THR H 1 6 THR HA 2.000 . 2.800 2.873 2.856 2.891 0.091 13 0 "[ . 1 . 2 ]" 1
69 1 6 THR H 1 6 THR HB 2.000 . 2.800 2.284 2.264 2.314 . 0 0 "[ . 1 . 2 ]" 1
70 1 6 THR H 1 6 THR MG 2.500 . 3.500 3.670 3.652 3.683 0.183 10 0 "[ . 1 . 2 ]" 1
71 1 6 THR H 1 7 GLY H 2.000 . 2.800 2.268 2.175 2.361 . 0 0 "[ . 1 . 2 ]" 1
72 1 6 THR HA 1 6 THR HB 2.500 . 3.500 3.011 3.003 3.018 . 0 0 "[ . 1 . 2 ]" 1
73 1 6 THR HA 1 6 THR MG 2.000 . 2.800 2.596 2.563 2.631 . 0 0 "[ . 1 . 2 ]" 1
74 1 6 THR HA 1 7 GLY H 2.500 . 3.500 3.473 3.449 3.491 . 0 0 "[ . 1 . 2 ]" 1
75 1 6 THR HB 1 6 THR MG 2.000 . 2.800 2.098 2.083 2.106 . 0 0 "[ . 1 . 2 ]" 1
76 1 6 THR HB 1 7 GLY H 2.500 . 3.500 2.941 2.822 3.074 . 0 0 "[ . 1 . 2 ]" 1
77 1 6 THR HB 1 8 THR H 3.500 . 4.500 3.202 3.060 3.357 . 0 0 "[ . 1 . 2 ]" 1
78 1 6 THR MG 1 7 GLY H 2.500 . 3.500 3.516 3.503 3.529 0.029 11 0 "[ . 1 . 2 ]" 1
79 1 7 GLY H 1 7 GLY HA2 2.000 . 2.800 2.305 2.298 2.312 . 0 0 "[ . 1 . 2 ]" 1
80 1 7 GLY H 1 7 GLY HA3 2.000 . 2.800 2.879 2.872 2.888 0.088 13 0 "[ . 1 . 2 ]" 1
81 1 7 GLY H 1 8 THR H 2.000 . 2.800 2.390 2.327 2.417 . 0 0 "[ . 1 . 2 ]" 1
82 1 7 GLY HA2 1 8 THR H 2.000 . 2.800 2.893 2.877 2.910 0.110 23 0 "[ . 1 . 2 ]" 1
83 1 7 GLY HA3 1 8 THR H 2.500 . 3.500 3.494 3.480 3.507 0.007 21 0 "[ . 1 . 2 ]" 1
84 1 8 THR H 1 8 THR HA 2.000 . 2.800 2.881 2.879 2.883 0.083 16 0 "[ . 1 . 2 ]" 1
85 1 8 THR H 1 8 THR HB 2.000 . 2.800 2.816 2.805 2.825 0.025 3 0 "[ . 1 . 2 ]" 1
86 1 8 THR H 1 8 THR MG 2.500 . 3.500 3.769 3.742 3.798 0.298 14 0 "[ . 1 . 2 ]" 1
87 1 8 THR H 1 9 PHE H 2.500 . 3.500 3.787 3.776 3.800 0.300 7 0 "[ . 1 . 2 ]" 1
88 1 8 THR HA 1 8 THR HB 2.500 . 3.500 2.968 2.963 2.973 . 0 0 "[ . 1 . 2 ]" 1
89 1 8 THR HA 1 8 THR MG 2.000 . 2.800 2.137 2.043 2.242 . 0 0 "[ . 1 . 2 ]" 1
90 1 8 THR HA 1 9 PHE H 2.000 . 2.800 3.012 2.999 3.020 0.220 20 0 "[ . 1 . 2 ]" 1
91 1 8 THR HA 1 9 PHE QD 2.500 . 3.500 3.354 3.204 3.513 0.013 23 0 "[ . 1 . 2 ]" 1
92 1 8 THR HA 1 10 GLY H 5.000 2.500 6.000 4.499 4.446 4.516 . 0 0 "[ . 1 . 2 ]" 1
93 1 8 THR HB 1 8 THR MG 2.000 . 2.800 2.071 2.064 2.108 . 0 0 "[ . 1 . 2 ]" 1
94 1 8 THR HB 1 9 PHE H 2.000 . 2.800 1.774 1.755 1.796 . 0 0 "[ . 1 . 2 ]" 1
95 1 8 THR MG 1 9 PHE H 2.500 . 3.500 2.085 1.953 2.148 . 0 0 "[ . 1 . 2 ]" 1
96 1 8 THR MG 1 10 GLY H 5.000 2.500 6.000 3.150 3.065 3.240 . 0 0 "[ . 1 . 2 ]" 1
97 1 9 PHE H 1 9 PHE HA 2.000 . 2.800 2.883 2.873 2.898 0.098 2 0 "[ . 1 . 2 ]" 1
98 1 9 PHE H 1 9 PHE HB2 2.500 . 3.500 2.539 2.478 2.587 . 0 0 "[ . 1 . 2 ]" 1
99 1 9 PHE H 1 9 PHE HB3 2.500 . 3.500 3.604 3.524 3.634 0.134 19 0 "[ . 1 . 2 ]" 1
100 1 9 PHE H 1 9 PHE QD 2.500 . 3.500 3.490 3.401 3.515 0.015 19 0 "[ . 1 . 2 ]" 1
101 1 9 PHE H 1 10 GLY H 2.500 . 3.500 1.817 1.767 1.864 . 0 0 "[ . 1 . 2 ]" 1
102 1 9 PHE HA 1 9 PHE HB2 2.500 . 3.500 2.934 2.907 2.946 . 0 0 "[ . 1 . 2 ]" 1
103 1 9 PHE HA 1 9 PHE HB3 2.500 . 3.500 2.670 2.636 2.732 . 0 0 "[ . 1 . 2 ]" 1
104 1 9 PHE HA 1 9 PHE QD 2.500 . 3.500 2.865 2.593 2.995 . 0 0 "[ . 1 . 2 ]" 1
105 1 9 PHE HA 1 9 PHE QE 5.000 2.500 6.000 4.455 4.342 4.498 . 0 0 "[ . 1 . 2 ]" 1
106 1 9 PHE HA 1 10 GLY H 2.000 . 2.800 3.058 3.048 3.076 0.276 2 0 "[ . 1 . 2 ]" 1
107 1 9 PHE HB2 1 9 PHE QD 2.000 . 2.800 2.439 2.336 2.698 . 0 0 "[ . 1 . 2 ]" 1
108 1 9 PHE HB2 1 9 PHE QE 3.500 . 4.500 4.424 4.396 4.494 . 0 0 "[ . 1 . 2 ]" 1
109 1 9 PHE HB2 1 10 GLY H 2.500 . 3.500 3.696 3.687 3.702 0.202 21 0 "[ . 1 . 2 ]" 1
110 1 9 PHE HB3 1 9 PHE QD 2.000 . 2.800 2.375 2.262 2.450 . 0 0 "[ . 1 . 2 ]" 1
111 1 9 PHE HB3 1 9 PHE QE 3.500 . 4.500 4.406 4.370 4.428 . 0 0 "[ . 1 . 2 ]" 1
112 1 9 PHE HB3 1 10 GLY H 3.500 . 4.500 4.035 3.945 4.080 . 0 0 "[ . 1 . 2 ]" 1
113 1 10 GLY H 1 10 GLY QA 2.000 . 2.800 2.377 2.221 2.502 . 0 0 "[ . 1 . 2 ]" 1
stop_
save_