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 |
|
|
650748 |
6q08   |
30650 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6q08
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 95
_Distance_constraint_stats_list.Viol_count 76
_Distance_constraint_stats_list.Viol_total 252.567
_Distance_constraint_stats_list.Viol_max 1.760
_Distance_constraint_stats_list.Viol_rms 0.1804
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0266
_Distance_constraint_stats_list.Viol_average_violations_only 0.3323
_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 1.534 0.644 9 1 "[ . +1]"
1 2 ASN 0.029 0.021 4 0 "[ . 1]"
1 3 TRP 0.000 0.000 . 0 "[ . 1]"
1 4 LEU 0.444 0.143 9 0 "[ . 1]"
1 5 LYS 0.000 0.000 . 0 "[ . 1]"
1 6 LEU 0.521 0.110 8 0 "[ . 1]"
1 7 GLY 0.000 0.000 . 0 "[ . 1]"
1 8 LYS 0.317 0.083 3 0 "[ . 1]"
1 9 LYS 1.444 0.239 10 0 "[ . 1]"
1 10 ILE 0.757 0.166 4 0 "[ . 1]"
1 11 ILE 0.098 0.035 2 0 "[ . 1]"
1 12 ALA 5.027 1.612 4 4 "[ +. *- *]"
1 13 SER 0.824 0.166 4 0 "[ . 1]"
1 14 LEU 20.465 1.760 5 10 [****+**-**]
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 HA 5.000 . 5.000 2.652 2.343 2.962 . 0 0 "[ . 1]" 1
2 1 1 ILE H1 1 1 ILE HB 3.400 . 3.400 3.398 2.851 4.044 0.644 9 1 "[ . +1]" 1
3 1 1 ILE H1 1 1 ILE MD 5.000 . 5.000 3.476 1.866 4.703 . 0 0 "[ . 1]" 1
4 1 1 ILE H1 1 1 ILE MG 5.000 . 5.000 3.634 3.257 4.015 . 0 0 "[ . 1]" 1
5 1 1 ILE HA 1 1 ILE MG 2.800 . 2.800 2.142 1.945 2.235 . 0 0 "[ . 1]" 1
6 1 1 ILE HB 1 2 ASN H 2.800 . 2.800 2.385 1.830 2.821 0.021 4 0 "[ . 1]" 1
7 1 2 ASN H 1 3 TRP H 5.000 . 5.000 4.450 3.965 4.642 . 0 0 "[ . 1]" 1
8 1 2 ASN HA 1 3 TRP H 5.000 . 5.000 2.227 2.161 2.322 . 0 0 "[ . 1]" 1
9 1 3 TRP H 1 4 LEU H 5.000 . 5.000 4.517 4.292 4.595 . 0 0 "[ . 1]" 1
10 1 3 TRP HA 1 5 LYS H 5.000 . 5.000 4.226 3.954 4.714 . 0 0 "[ . 1]" 1
11 1 3 TRP QB 1 4 LEU H 5.000 . 5.000 2.837 1.940 3.501 . 0 0 "[ . 1]" 1
12 1 3 TRP HB3 1 4 LEU H 5.000 . 5.000 2.910 1.964 3.680 . 0 0 "[ . 1]" 1
13 1 3 TRP HE3 1 4 LEU QD 5.000 . 5.000 2.571 2.056 3.357 . 0 0 "[ . 1]" 1
14 1 4 LEU H 1 4 LEU QD 3.400 . 3.400 1.789 1.657 1.925 0.143 9 0 "[ . 1]" 1
15 1 4 LEU H 1 5 LYS H 5.000 . 5.000 2.992 2.698 3.146 . 0 0 "[ . 1]" 1
16 1 4 LEU H 1 5 LYS QD 5.000 . 5.000 3.806 3.345 4.200 . 0 0 "[ . 1]" 1
17 1 4 LEU HA 1 7 GLY H 5.000 . 5.000 4.288 3.711 4.871 . 0 0 "[ . 1]" 1
18 1 4 LEU QB 1 4 LEU QD 2.800 . 2.800 1.867 1.791 1.977 0.009 3 0 "[ . 1]" 1
19 1 4 LEU QB 1 5 LYS H 5.000 . 5.000 2.604 2.419 2.854 . 0 0 "[ . 1]" 1
20 1 4 LEU QB 1 5 LYS QE 2.800 . 2.800 2.157 1.971 2.391 . 0 0 "[ . 1]" 1
21 1 4 LEU QD 1 5 LYS QD 5.000 . 5.000 2.906 2.544 3.285 . 0 0 "[ . 1]" 1
22 1 5 LYS H 1 5 LYS QB 3.400 . 3.400 2.341 2.210 2.446 . 0 0 "[ . 1]" 1
23 1 5 LYS H 1 5 LYS QG 5.000 . 5.000 3.385 3.098 3.599 . 0 0 "[ . 1]" 1
24 1 5 LYS H 1 6 LEU H 5.000 . 5.000 2.441 2.235 2.849 . 0 0 "[ . 1]" 1
25 1 5 LYS HA 1 5 LYS QB 2.800 . 2.800 2.423 2.391 2.477 . 0 0 "[ . 1]" 1
26 1 5 LYS HA 1 6 LEU H 5.000 . 5.000 3.557 3.506 3.575 . 0 0 "[ . 1]" 1
27 1 5 LYS HA 1 7 GLY H 5.000 . 5.000 4.321 4.069 4.485 . 0 0 "[ . 1]" 1
28 1 5 LYS QB 1 6 LEU H 3.400 . 3.400 2.543 2.446 2.741 . 0 0 "[ . 1]" 1
29 1 6 LEU H 1 6 LEU HB3 3.400 . 3.400 3.441 3.345 3.510 0.110 8 0 "[ . 1]" 1
30 1 6 LEU H 1 7 GLY H 5.000 . 5.000 2.751 2.521 2.951 . 0 0 "[ . 1]" 1
31 1 6 LEU HA 1 7 GLY H 5.000 . 5.000 3.533 3.510 3.560 . 0 0 "[ . 1]" 1
32 1 6 LEU HB2 1 7 GLY H 5.000 . 5.000 2.907 2.695 3.226 . 0 0 "[ . 1]" 1
33 1 6 LEU HB2 1 7 GLY QA 5.000 . 5.000 4.370 4.166 4.567 . 0 0 "[ . 1]" 1
34 1 7 GLY H 1 7 GLY QA 2.800 . 2.800 2.197 2.186 2.234 . 0 0 "[ . 1]" 1
35 1 7 GLY H 1 8 LYS QD 5.000 . 5.000 4.059 3.495 4.432 . 0 0 "[ . 1]" 1
36 1 7 GLY H 1 9 LYS H 5.000 . 5.000 4.373 4.249 4.429 . 0 0 "[ . 1]" 1
37 1 7 GLY QA 1 8 LYS H 5.000 . 5.000 2.774 2.683 2.877 . 0 0 "[ . 1]" 1
38 1 7 GLY QA 1 8 LYS QD 5.000 . 5.000 3.398 3.142 3.795 . 0 0 "[ . 1]" 1
39 1 7 GLY QA 1 9 LYS H 5.000 . 5.000 4.008 3.919 4.260 . 0 0 "[ . 1]" 1
40 1 8 LYS H 1 8 LYS QB 3.400 . 3.400 2.378 2.134 2.732 . 0 0 "[ . 1]" 1
41 1 8 LYS H 1 9 LYS H 5.000 . 5.000 2.657 2.319 2.759 . 0 0 "[ . 1]" 1
42 1 8 LYS H 1 9 LYS HD2 5.000 . 5.000 3.421 3.147 3.491 . 0 0 "[ . 1]" 1
43 1 8 LYS H 1 10 ILE H 5.000 . 5.000 4.028 3.880 4.254 . 0 0 "[ . 1]" 1
44 1 8 LYS HA 1 8 LYS QD 5.000 . 5.000 2.202 1.810 3.153 . 0 0 "[ . 1]" 1
45 1 8 LYS HA 1 9 LYS H 5.000 . 5.000 3.521 3.499 3.533 . 0 0 "[ . 1]" 1
46 1 8 LYS HA 1 9 LYS HD2 5.000 . 5.000 4.959 4.729 5.083 0.083 3 0 "[ . 1]" 1
47 1 8 LYS HA 1 11 ILE H 5.000 . 5.000 3.234 2.984 3.654 . 0 0 "[ . 1]" 1
48 1 8 LYS QB 1 9 LYS H 5.000 . 5.000 2.633 2.545 2.714 . 0 0 "[ . 1]" 1
49 1 8 LYS QB 1 10 ILE H 5.000 . 5.000 4.556 4.493 4.605 . 0 0 "[ . 1]" 1
50 1 8 LYS QD 1 9 LYS H 5.000 . 5.000 4.228 3.900 4.501 . 0 0 "[ . 1]" 1
51 1 9 LYS H 1 9 LYS HB2 3.400 . 3.400 2.465 2.338 2.579 . 0 0 "[ . 1]" 1
52 1 9 LYS H 1 9 LYS HD2 3.400 . 3.400 1.749 1.710 1.831 0.090 5 0 "[ . 1]" 1
53 1 9 LYS H 1 9 LYS HG2 5.000 . 5.000 3.897 3.796 4.034 . 0 0 "[ . 1]" 1
54 1 9 LYS H 1 10 ILE H 5.000 . 5.000 2.572 2.395 2.794 . 0 0 "[ . 1]" 1
55 1 9 LYS H 1 10 ILE MD 5.000 . 5.000 3.451 3.334 3.705 . 0 0 "[ . 1]" 1
56 1 9 LYS HA 1 9 LYS HD3 5.000 . 5.000 4.493 4.192 4.638 . 0 0 "[ . 1]" 1
57 1 9 LYS HA 1 10 ILE H 5.000 . 5.000 3.496 3.472 3.514 . 0 0 "[ . 1]" 1
58 1 9 LYS HA 1 11 ILE H 5.000 . 5.000 4.449 4.322 4.679 . 0 0 "[ . 1]" 1
59 1 9 LYS HA 1 12 ALA H 5.000 . 5.000 3.505 3.303 3.819 . 0 0 "[ . 1]" 1
60 1 9 LYS HB2 1 9 LYS HD2 2.800 . 2.800 2.489 2.276 2.860 0.060 10 0 "[ . 1]" 1
61 1 9 LYS HB2 1 10 ILE HA 5.000 . 5.000 4.372 4.208 4.503 . 0 0 "[ . 1]" 1
62 1 9 LYS HB2 1 10 ILE MD 2.800 . 2.800 2.110 1.912 2.396 . 0 0 "[ . 1]" 1
63 1 9 LYS HB3 1 10 ILE HA 5.000 . 5.000 4.385 4.222 4.541 . 0 0 "[ . 1]" 1
64 1 9 LYS HD2 1 10 ILE H 5.000 . 5.000 3.917 3.672 4.195 . 0 0 "[ . 1]" 1
65 1 9 LYS HE2 1 9 LYS HG2 3.400 . 3.400 3.436 3.328 3.639 0.239 10 0 "[ . 1]" 1
66 1 10 ILE H 1 10 ILE HB 2.800 . 2.800 2.564 2.212 2.812 0.012 3 0 "[ . 1]" 1
67 1 10 ILE H 1 10 ILE MD 5.000 . 5.000 2.022 1.793 2.246 0.007 5 0 "[ . 1]" 1
68 1 10 ILE H 1 11 ILE HB 5.000 . 5.000 4.690 4.400 5.006 0.006 3 0 "[ . 1]" 1
69 1 10 ILE HA 1 10 ILE MD 3.400 . 3.400 2.124 1.955 2.511 . 0 0 "[ . 1]" 1
70 1 10 ILE HA 1 10 ILE MG 3.400 . 3.400 2.341 2.149 2.643 . 0 0 "[ . 1]" 1
71 1 10 ILE HA 1 11 ILE H 5.000 . 5.000 3.538 3.511 3.565 . 0 0 "[ . 1]" 1
72 1 10 ILE HA 1 13 SER H 5.000 . 5.000 2.943 2.739 3.119 . 0 0 "[ . 1]" 1
73 1 10 ILE HB 1 11 ILE H 5.000 . 5.000 2.725 2.624 2.875 . 0 0 "[ . 1]" 1
74 1 10 ILE HB 1 11 ILE HA 5.000 . 5.000 4.236 3.959 4.707 . 0 0 "[ . 1]" 1
75 1 10 ILE HB 1 13 SER H 5.000 . 5.000 5.073 5.002 5.166 0.166 4 0 "[ . 1]" 1
76 1 10 ILE MG 1 11 ILE HA 5.000 . 5.000 3.722 3.029 4.085 . 0 0 "[ . 1]" 1
77 1 11 ILE H 1 11 ILE HB 3.400 . 3.400 2.493 2.366 2.648 . 0 0 "[ . 1]" 1
78 1 11 ILE H 1 11 ILE MD 5.000 . 5.000 3.617 3.307 3.823 . 0 0 "[ . 1]" 1
79 1 11 ILE H 1 12 ALA H 5.000 . 5.000 2.428 2.373 2.477 . 0 0 "[ . 1]" 1
80 1 11 ILE H 1 12 ALA MB 5.000 . 5.000 4.119 4.068 4.168 . 0 0 "[ . 1]" 1
81 1 11 ILE HA 1 11 ILE MG 3.400 . 3.400 2.348 2.226 2.437 . 0 0 "[ . 1]" 1
82 1 11 ILE HA 1 12 ALA H 5.000 . 5.000 3.451 3.440 3.460 . 0 0 "[ . 1]" 1
83 1 11 ILE HA 1 13 SER H 5.000 . 5.000 4.262 4.142 4.406 . 0 0 "[ . 1]" 1
84 1 11 ILE HB 1 12 ALA H 5.000 . 5.000 2.855 2.720 2.911 . 0 0 "[ . 1]" 1
85 1 11 ILE HB 1 13 SER H 5.000 . 5.000 4.978 4.914 5.035 0.035 2 0 "[ . 1]" 1
86 1 12 ALA H 1 12 ALA MB 3.400 . 3.400 2.216 2.157 2.275 . 0 0 "[ . 1]" 1
87 1 12 ALA H 1 13 SER H 5.000 . 5.000 2.299 2.244 2.349 . 0 0 "[ . 1]" 1
88 1 12 ALA HA 1 14 LEU H 5.000 . 5.000 5.153 3.707 6.612 1.612 4 4 "[ +. *- *]" 1
89 1 12 ALA MB 1 13 SER H 3.400 . 3.400 2.674 2.634 2.699 . 0 0 "[ . 1]" 1
90 1 13 SER H 1 13 SER QB 3.400 . 3.400 2.553 2.480 2.604 . 0 0 "[ . 1]" 1
91 1 13 SER HA 1 14 LEU H 5.000 . 5.000 4.302 3.999 4.548 . 0 0 "[ . 1]" 1
92 1 13 SER QB 1 14 LEU H 5.000 . 5.000 3.657 3.372 4.348 . 0 0 "[ . 1]" 1
93 1 14 LEU H 1 14 LEU QD 5.000 . 5.000 4.218 3.808 4.532 . 0 0 "[ . 1]" 1
94 1 14 LEU H 1 14 LEU HG 3.400 . 3.400 4.944 4.696 5.160 1.760 5 10 [***-+*****] 1
95 1 14 LEU HA 1 14 LEU QD 3.400 . 3.400 2.123 1.956 2.289 . 0 0 "[ . 1]" 1
stop_
save_
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