NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
615566 |
5h1i   |
36024 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5h1i
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 71
_Distance_constraint_stats_list.Viol_count 239
_Distance_constraint_stats_list.Viol_total 1064.261
_Distance_constraint_stats_list.Viol_max 1.044
_Distance_constraint_stats_list.Viol_rms 0.1479
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0375
_Distance_constraint_stats_list.Viol_average_violations_only 0.2226
_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 CYS 0.169 0.105 7 0 "[ . 1 . 2]"
1 2 LYS 2.613 0.633 7 2 "[ - + 1 . 2]"
1 3 ARG 0.524 0.210 5 0 "[ . 1 . 2]"
1 4 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 PRO 0.305 0.096 9 0 "[ . 1 . 2]"
1 6 GLY 0.503 0.096 9 0 "[ . 1 . 2]"
1 7 PHE 1.598 0.142 14 0 "[ . 1 . 2]"
1 8 SER 27.296 1.044 13 14 "[ *****-* * *+** **]"
1 9 PRO 26.036 1.044 13 14 "[ *****-* * *+** **]"
1 10 LEU 0.107 0.022 7 0 "[ . 1 . 2]"
1 11 CYS 0.767 0.235 2 0 "[ . 1 . 2]"
1 12 THR 3.588 0.167 19 0 "[ . 1 . 2]"
1 13 LYS 2.155 0.167 19 0 "[ . 1 . 2]"
1 14 SER 3.834 0.202 3 0 "[ . 1 . 2]"
1 15 ILE 2.579 0.133 4 0 "[ . 1 . 2]"
1 16 PRO 9.762 0.850 2 12 "[*+* .* **1 **** *-]"
1 17 PRO 14.028 0.850 2 12 "[*+* .* **1 **** *-]"
1 18 ILE 0.293 0.111 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 CYS HA 1 2 LYS H 3.400 . 3.400 2.465 2.150 3.505 0.105 7 0 "[ . 1 . 2]" 1
2 1 1 CYS HA 1 12 THR H 5.000 . 5.000 3.866 2.581 4.994 . 0 0 "[ . 1 . 2]" 1
3 1 1 CYS QB 1 2 LYS H 5.000 . 6.000 2.867 1.644 3.849 . 0 0 "[ . 1 . 2]" 1
4 1 2 LYS H 1 2 LYS QB 5.000 3.200 5.600 3.215 2.567 3.376 0.633 7 2 "[ - + 1 . 2]" 1
5 1 2 LYS H 1 10 LEU H 5.000 . 5.000 4.171 2.768 5.022 0.022 7 0 "[ . 1 . 2]" 1
6 1 2 LYS H 1 11 CYS HA 5.000 . 5.000 3.985 2.652 5.069 0.069 7 0 "[ . 1 . 2]" 1
7 1 2 LYS HA 1 3 ARG H 3.400 . 3.400 2.276 2.099 3.501 0.101 11 0 "[ . 1 . 2]" 1
8 1 2 LYS QG 1 11 CYS QB 5.000 3.200 8.000 5.843 4.297 6.349 . 0 0 "[ . 1 . 2]" 1
9 1 3 ARG H 1 3 ARG QB 3.400 . 4.000 2.629 2.494 3.251 . 0 0 "[ . 1 . 2]" 1
10 1 3 ARG H 1 9 PRO HA 5.000 . 5.000 4.420 2.790 5.052 0.052 6 0 "[ . 1 . 2]" 1
11 1 3 ARG HA 1 3 ARG QB 3.400 2.400 4.000 2.459 2.190 2.536 0.210 5 0 "[ . 1 . 2]" 1
12 1 3 ARG HA 1 18 ILE MG 5.000 . 6.000 4.960 4.590 5.078 . 0 0 "[ . 1 . 2]" 1
13 1 4 PRO QD 1 4 PRO QG 1.800 . 2.800 1.969 1.947 1.979 . 0 0 "[ . 1 . 2]" 1
14 1 5 PRO HA 1 5 PRO QD 3.400 . 4.400 3.438 3.194 3.506 . 0 0 "[ . 1 . 2]" 1
15 1 5 PRO HA 1 6 GLY H 3.400 . 3.400 2.561 2.129 3.496 0.096 9 0 "[ . 1 . 2]" 1
16 1 5 PRO QB 1 5 PRO QD 3.400 2.400 6.400 2.756 2.717 2.832 . 0 0 "[ . 1 . 2]" 1
17 1 6 GLY H 1 7 PHE H 3.400 . 3.400 2.869 2.038 3.478 0.078 2 0 "[ . 1 . 2]" 1
18 1 6 GLY QA 1 7 PHE H 3.400 . 4.400 2.487 2.130 2.930 . 0 0 "[ . 1 . 2]" 1
19 1 7 PHE HA 1 8 SER H 3.400 . 3.400 3.183 2.218 3.542 0.142 14 0 "[ . 1 . 2]" 1
20 1 7 PHE QB 1 8 SER H 3.400 . 4.400 2.525 2.112 2.965 . 0 0 "[ . 1 . 2]" 1
21 1 8 SER H 1 8 SER QB 3.400 . 4.000 2.651 2.250 3.132 . 0 0 "[ . 1 . 2]" 1
22 1 8 SER HA 1 9 PRO QD 5.000 3.200 6.000 2.559 2.297 3.618 0.903 6 13 "[ ****+-* * * ** **]" 1
23 1 8 SER QB 1 9 PRO QD 5.000 3.200 8.000 2.828 2.156 4.039 1.044 13 13 "[ ****- * * *+** **]" 1
24 1 9 PRO HA 1 10 LEU H 3.400 . 3.400 2.150 2.107 2.238 . 0 0 "[ . 1 . 2]" 1
25 1 10 LEU H 1 10 LEU QB 3.400 . 4.000 2.630 2.386 2.776 . 0 0 "[ . 1 . 2]" 1
26 1 10 LEU H 1 11 CYS H 5.000 . 5.000 4.392 4.100 4.580 . 0 0 "[ . 1 . 2]" 1
27 1 10 LEU HA 1 10 LEU QB 3.400 2.400 4.000 2.409 2.396 2.451 0.004 4 0 "[ . 1 . 2]" 1
28 1 10 LEU HA 1 11 CYS H 3.400 . 3.400 2.317 2.131 2.637 . 0 0 "[ . 1 . 2]" 1
29 1 10 LEU QB 1 11 CYS H 5.000 . 6.000 2.717 2.031 3.865 . 0 0 "[ . 1 . 2]" 1
30 1 11 CYS H 1 11 CYS QB 3.400 . 4.000 2.646 2.516 3.226 . 0 0 "[ . 1 . 2]" 1
31 1 11 CYS HA 1 11 CYS QB 3.400 2.400 4.000 2.404 2.165 2.540 0.235 2 0 "[ . 1 . 2]" 1
32 1 11 CYS HA 1 12 THR H 3.400 . 3.400 2.306 2.096 2.947 . 0 0 "[ . 1 . 2]" 1
33 1 11 CYS QB 1 12 THR H 5.000 . 6.000 3.251 2.305 3.938 . 0 0 "[ . 1 . 2]" 1
34 1 11 CYS QB 1 17 PRO QB 5.000 3.200 8.000 5.083 4.140 6.091 . 0 0 "[ . 1 . 2]" 1
35 1 11 CYS QB 1 17 PRO QG 5.000 3.200 8.000 6.007 5.585 6.337 . 0 0 "[ . 1 . 2]" 1
36 1 12 THR H 1 12 THR HB 3.400 . 3.400 3.455 2.929 3.566 0.166 13 0 "[ . 1 . 2]" 1
37 1 12 THR H 1 12 THR HG1 3.400 . 4.400 2.498 2.013 3.426 . 0 0 "[ . 1 . 2]" 1
38 1 12 THR H 1 18 ILE H 5.000 . 5.000 4.193 3.125 5.029 0.029 11 0 "[ . 1 . 2]" 1
39 1 12 THR HA 1 13 LYS H 3.400 . 3.400 2.762 2.219 3.538 0.138 5 0 "[ . 1 . 2]" 1
40 1 12 THR HA 1 14 SER H 5.000 . 5.000 4.829 4.396 5.083 0.083 3 0 "[ . 1 . 2]" 1
41 1 12 THR HB 1 13 LYS H 3.400 . 3.400 2.961 2.310 3.567 0.167 19 0 "[ . 1 . 2]" 1
42 1 12 THR HG1 1 13 LYS H 5.000 . 6.000 2.723 1.798 3.428 . 0 0 "[ . 1 . 2]" 1
43 1 12 THR HG1 1 18 ILE HB 5.000 . 6.000 4.389 3.143 4.861 . 0 0 "[ . 1 . 2]" 1
44 1 13 LYS H 1 13 LYS QD 5.000 . 6.000 4.604 3.913 5.084 . 0 0 "[ . 1 . 2]" 1
45 1 13 LYS H 1 14 SER H 3.400 . 3.400 2.534 1.593 3.446 0.046 17 0 "[ . 1 . 2]" 1
46 1 13 LYS HA 1 14 SER H 3.400 . 3.400 2.971 2.136 3.533 0.133 6 0 "[ . 1 . 2]" 1
47 1 13 LYS QB 1 13 LYS QG 1.800 . 2.800 2.084 2.023 2.094 . 0 0 "[ . 1 . 2]" 1
48 1 13 LYS QB 1 16 PRO QB 5.000 3.200 8.000 5.800 4.911 6.432 . 0 0 "[ . 1 . 2]" 1
49 1 14 SER H 1 14 SER QB 3.400 . 4.000 2.902 2.316 3.453 . 0 0 "[ . 1 . 2]" 1
50 1 14 SER HA 1 14 SER QB 3.400 2.400 4.000 2.368 2.198 2.411 0.202 3 0 "[ . 1 . 2]" 1
51 1 14 SER HA 1 15 ILE H 3.400 . 3.400 3.431 2.232 3.533 0.133 4 0 "[ . 1 . 2]" 1
52 1 14 SER QB 1 15 ILE H 3.400 . 4.400 2.544 1.847 3.760 . 0 0 "[ . 1 . 2]" 1
53 1 14 SER QB 1 15 ILE HA 5.000 3.200 6.000 4.403 4.231 4.700 . 0 0 "[ . 1 . 2]" 1
54 1 15 ILE H 1 15 ILE HB 5.000 3.200 5.000 3.456 3.170 3.944 0.030 2 0 "[ . 1 . 2]" 1
55 1 15 ILE H 1 15 ILE MD 5.000 . 6.000 4.331 2.337 4.667 . 0 0 "[ . 1 . 2]" 1
56 1 15 ILE HA 1 15 ILE MD 3.400 2.400 4.400 2.558 2.305 3.710 0.095 13 0 "[ . 1 . 2]" 1
57 1 15 ILE HA 1 16 PRO HA 5.000 . 5.000 2.331 1.929 3.803 . 0 0 "[ . 1 . 2]" 1
58 1 15 ILE MD 1 16 PRO HA 3.400 . 4.400 2.584 2.190 3.578 . 0 0 "[ . 1 . 2]" 1
59 1 15 ILE MD 1 16 PRO QD 3.400 . 6.400 4.552 3.029 4.714 . 0 0 "[ . 1 . 2]" 1
60 1 15 ILE MD 1 17 PRO QD 5.000 . 8.000 3.998 2.361 4.866 . 0 0 "[ . 1 . 2]" 1
61 1 16 PRO HA 1 17 PRO QD 5.000 3.200 6.000 2.823 2.350 3.621 0.850 2 12 "[*+* .* **1 **** *-]" 1
62 1 16 PRO QB 1 16 PRO QD 3.400 2.400 6.400 2.781 2.689 2.998 . 0 0 "[ . 1 . 2]" 1
63 1 16 PRO QB 1 17 PRO QD 3.400 . 6.400 2.492 2.004 3.917 . 0 0 "[ . 1 . 2]" 1
64 1 17 PRO HA 1 17 PRO QB 3.400 2.400 4.000 2.200 2.185 2.254 0.215 4 0 "[ . 1 . 2]" 1
65 1 17 PRO HA 1 17 PRO QG 3.400 2.400 4.400 3.224 2.921 3.497 . 0 0 "[ . 1 . 2]" 1
66 1 17 PRO HA 1 18 ILE H 3.400 . 3.400 2.553 2.104 3.511 0.111 2 0 "[ . 1 . 2]" 1
67 1 17 PRO QB 1 18 ILE H 5.000 . 6.000 2.531 1.525 3.413 0.075 5 0 "[ . 1 . 2]" 1
68 1 17 PRO QG 1 18 ILE H 5.000 . 6.000 4.188 3.215 4.832 . 0 0 "[ . 1 . 2]" 1
69 1 18 ILE H 1 18 ILE HB 3.400 . 3.400 2.800 2.674 3.069 . 0 0 "[ . 1 . 2]" 1
70 1 18 ILE H 1 18 ILE MD 5.000 . 6.000 3.802 2.154 4.485 . 0 0 "[ . 1 . 2]" 1
71 1 18 ILE HB 1 18 ILE QG 1.800 . 2.800 2.296 2.176 2.528 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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