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 |
|
|
498449 |
2l7t   |
17377 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2l7t
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 75
_Distance_constraint_stats_list.Viol_count 22
_Distance_constraint_stats_list.Viol_total 0.962
_Distance_constraint_stats_list.Viol_max 0.010
_Distance_constraint_stats_list.Viol_rms 0.0009
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0044
_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 GLU 0.000 0.000 . 0 "[ . 1]"
1 3 LEU 0.000 0.000 . 0 "[ . 1]"
1 4 PRO 0.077 0.008 1 0 "[ . 1]"
1 5 TRP 0.077 0.008 1 0 "[ . 1]"
1 6 ASP 0.000 0.000 . 0 "[ . 1]"
1 7 GLU 0.000 0.000 5 0 "[ . 1]"
1 8 LEU 0.006 0.004 7 0 "[ . 1]"
1 9 ASP 0.006 0.004 7 0 "[ . 1]"
1 10 LEU 0.013 0.010 3 0 "[ . 1]"
1 11 GLY 0.013 0.010 3 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 2 GLU HA 1 3 LEU H 3.500 . 3.500 2.521 2.145 3.483 . 0 0 "[ . 1]" 1
2 1 2 GLU QB 1 3 LEU H 3.500 . 4.500 3.433 2.650 3.977 . 0 0 "[ . 1]" 1
3 1 2 GLU QG 1 3 LEU H 5.000 . 6.000 3.604 2.061 4.499 . 0 0 "[ . 1]" 1
4 1 3 LEU H 1 3 LEU QB 3.500 . 4.100 2.454 2.218 2.631 . 0 0 "[ . 1]" 1
5 1 3 LEU H 1 3 LEU QD 3.500 . 5.200 3.832 3.597 3.951 . 0 0 "[ . 1]" 1
6 1 3 LEU H 1 4 PRO QD 5.000 . 6.000 4.331 4.285 4.378 . 0 0 "[ . 1]" 1
7 1 3 LEU QB 1 5 TRP H 5.000 . 6.000 3.076 2.957 3.193 . 0 0 "[ . 1]" 1
8 1 3 LEU QB 1 5 TRP HD1 5.000 . 6.000 4.819 4.561 4.979 . 0 0 "[ . 1]" 1
9 1 3 LEU QB 1 5 TRP HE1 5.000 . 6.000 5.217 4.914 5.379 . 0 0 "[ . 1]" 1
10 1 3 LEU QD 1 5 TRP H 5.000 . 7.400 2.744 2.537 2.869 . 0 0 "[ . 1]" 1
11 1 3 LEU QD 1 5 TRP HD1 2.900 . 5.300 2.627 2.451 2.875 . 0 0 "[ . 1]" 1
12 1 3 LEU QD 1 5 TRP HE1 2.900 . 5.300 2.369 2.123 2.522 . 0 0 "[ . 1]" 1
13 1 3 LEU QD 1 5 TRP HE3 3.500 . 5.900 4.360 4.340 4.385 . 0 0 "[ . 1]" 1
14 1 3 LEU QD 1 5 TRP HZ2 3.500 . 5.900 3.207 2.912 3.360 . 0 0 "[ . 1]" 1
15 1 3 LEU HG 1 5 TRP H 5.000 . 5.000 2.097 1.975 2.241 . 0 0 "[ . 1]" 1
16 1 3 LEU HG 1 5 TRP HD1 5.000 . 5.000 4.555 4.416 4.699 . 0 0 "[ . 1]" 1
17 1 3 LEU HG 1 5 TRP HE1 5.000 . 5.000 4.402 4.186 4.570 . 0 0 "[ . 1]" 1
18 1 3 LEU HG 1 5 TRP HE3 5.000 . 5.000 4.461 4.402 4.521 . 0 0 "[ . 1]" 1
19 1 4 PRO HA 1 5 TRP H 3.500 . 3.500 3.500 3.493 3.506 0.006 3 0 "[ . 1]" 1
20 1 4 PRO HA 1 5 TRP HE3 5.000 . 5.000 4.769 4.720 4.812 . 0 0 "[ . 1]" 1
21 1 4 PRO HA 1 5 TRP HZ3 6.000 . 6.000 6.006 6.004 6.008 0.008 1 0 "[ . 1]" 1
22 1 4 PRO QB 1 5 TRP H 5.000 . 6.000 3.183 3.161 3.215 . 0 0 "[ . 1]" 1
23 1 4 PRO QB 1 5 TRP HE3 3.500 . 4.500 2.210 2.167 2.250 . 0 0 "[ . 1]" 1
24 1 4 PRO QB 1 5 TRP HZ3 5.000 . 6.000 3.265 3.253 3.272 . 0 0 "[ . 1]" 1
25 1 4 PRO QD 1 5 TRP H 5.000 . 6.000 3.122 3.070 3.169 . 0 0 "[ . 1]" 1
26 1 4 PRO QD 1 5 TRP HE3 5.000 . 6.000 4.539 4.501 4.585 . 0 0 "[ . 1]" 1
27 1 4 PRO QD 1 5 TRP HZ3 5.000 . 6.000 4.605 4.568 4.641 . 0 0 "[ . 1]" 1
28 1 4 PRO QG 1 5 TRP H 5.000 . 6.000 2.821 2.761 2.868 . 0 0 "[ . 1]" 1
29 1 4 PRO QG 1 5 TRP HD1 5.700 . 6.700 5.575 5.464 5.640 . 0 0 "[ . 1]" 1
30 1 4 PRO QG 1 5 TRP HH2 5.700 . 6.700 3.637 3.569 3.704 . 0 0 "[ . 1]" 1
31 1 4 PRO QG 1 5 TRP HZ3 3.500 . 4.500 2.659 2.622 2.696 . 0 0 "[ . 1]" 1
32 1 5 TRP H 1 5 TRP QB 3.500 . 4.100 3.101 3.085 3.116 . 0 0 "[ . 1]" 1
33 1 5 TRP H 1 5 TRP HD1 5.000 . 5.000 4.100 4.024 4.184 . 0 0 "[ . 1]" 1
34 1 5 TRP H 1 5 TRP HE1 5.700 . 5.700 4.968 4.874 5.070 . 0 0 "[ . 1]" 1
35 1 5 TRP H 1 5 TRP HE3 5.000 . 5.000 3.465 3.425 3.499 . 0 0 "[ . 1]" 1
36 1 5 TRP H 1 6 ASP H 5.000 . 5.000 4.403 4.346 4.449 . 0 0 "[ . 1]" 1
37 1 5 TRP HA 1 5 TRP HD1 5.000 . 5.000 4.350 4.314 4.385 . 0 0 "[ . 1]" 1
38 1 5 TRP HA 1 5 TRP HE3 5.000 . 5.000 4.332 4.280 4.380 . 0 0 "[ . 1]" 1
39 1 5 TRP HA 1 6 ASP H 3.800 . 3.800 2.458 2.198 2.647 . 0 0 "[ . 1]" 1
40 1 5 TRP QB 1 5 TRP HD1 2.900 . 3.900 2.674 2.669 2.678 . 0 0 "[ . 1]" 1
41 1 5 TRP QB 1 5 TRP HE3 2.900 . 3.900 2.443 2.438 2.449 . 0 0 "[ . 1]" 1
42 1 5 TRP QB 1 5 TRP HZ3 5.000 . 6.000 4.712 4.707 4.717 . 0 0 "[ . 1]" 1
43 1 5 TRP QB 1 6 ASP H 3.500 . 4.500 2.341 1.966 2.949 . 0 0 "[ . 1]" 1
44 1 5 TRP QB 1 9 ASP H 5.900 . 6.900 4.975 4.012 5.882 . 0 0 "[ . 1]" 1
45 1 5 TRP HD1 1 6 ASP H 5.000 . 5.000 3.477 2.903 4.181 . 0 0 "[ . 1]" 1
46 1 5 TRP HD1 1 6 ASP HA 5.000 . 5.000 3.840 3.298 4.482 . 0 0 "[ . 1]" 1
47 1 5 TRP HD1 1 6 ASP QB 5.000 . 6.000 4.765 4.373 5.285 . 0 0 "[ . 1]" 1
48 1 5 TRP HD1 1 7 GLU HA 5.000 . 5.000 3.444 2.335 3.952 . 0 0 "[ . 1]" 1
49 1 5 TRP HD1 1 7 GLU QB 5.700 . 6.700 4.845 4.163 5.360 . 0 0 "[ . 1]" 1
50 1 5 TRP HD1 1 7 GLU QG 5.700 . 6.700 4.981 4.075 5.613 . 0 0 "[ . 1]" 1
51 1 5 TRP HD1 1 8 LEU H 5.000 . 5.000 2.239 1.984 3.632 . 0 0 "[ . 1]" 1
52 1 5 TRP HD1 1 8 LEU HA 5.700 . 5.700 4.410 2.838 4.913 . 0 0 "[ . 1]" 1
53 1 5 TRP HD1 1 9 ASP QB 5.700 . 6.700 5.089 4.138 5.995 . 0 0 "[ . 1]" 1
54 1 5 TRP HE1 1 7 GLU HA 5.700 . 5.700 4.754 2.983 5.700 0.000 5 0 "[ . 1]" 1
55 1 5 TRP HH2 1 8 LEU QD 5.000 . 7.400 4.476 3.824 5.131 . 0 0 "[ . 1]" 1
56 1 5 TRP HZ3 1 8 LEU QD 5.000 . 7.400 4.208 3.542 5.338 . 0 0 "[ . 1]" 1
57 1 6 ASP H 1 6 ASP QB 3.500 . 4.100 2.496 2.139 3.115 . 0 0 "[ . 1]" 1
58 1 6 ASP HA 1 7 GLU H 3.800 . 3.800 3.278 2.210 3.568 . 0 0 "[ . 1]" 1
59 1 6 ASP QB 1 7 GLU H 3.800 . 4.800 2.867 2.044 3.994 . 0 0 "[ . 1]" 1
60 1 7 GLU HA 1 8 LEU H 3.800 . 3.800 2.551 2.190 2.917 . 0 0 "[ . 1]" 1
61 1 7 GLU HA 1 9 ASP H 5.000 . 5.000 3.612 3.389 4.303 . 0 0 "[ . 1]" 1
62 1 7 GLU HA 1 10 LEU H 5.500 . 5.500 3.946 2.912 4.752 . 0 0 "[ . 1]" 1
63 1 8 LEU H 1 8 LEU QD 3.500 . 5.200 3.669 2.928 3.821 . 0 0 "[ . 1]" 1
64 1 8 LEU H 1 9 ASP H 3.800 . 3.800 2.380 2.084 3.392 . 0 0 "[ . 1]" 1
65 1 8 LEU HA 1 9 ASP H 3.500 . 3.500 3.406 2.644 3.504 0.004 7 0 "[ . 1]" 1
66 1 8 LEU QD 1 9 ASP H 3.500 . 5.900 3.665 2.365 4.324 . 0 0 "[ . 1]" 1
67 1 8 LEU HG 1 9 ASP H 5.000 . 5.000 4.422 2.391 4.982 . 0 0 "[ . 1]" 1
68 1 9 ASP H 1 9 ASP QB 3.500 . 4.100 2.568 2.059 2.910 . 0 0 "[ . 1]" 1
69 1 9 ASP HA 1 10 LEU H 3.500 . 3.500 2.914 2.258 3.501 0.001 3 0 "[ . 1]" 1
70 1 9 ASP HA 1 11 GLY H 5.000 . 5.000 4.138 3.521 4.910 . 0 0 "[ . 1]" 1
71 1 9 ASP QB 1 11 GLY H 6.000 . 7.000 4.370 3.154 5.327 . 0 0 "[ . 1]" 1
72 1 10 LEU H 1 10 LEU QD 3.500 . 5.200 3.519 2.164 3.879 . 0 0 "[ . 1]" 1
73 1 10 LEU H 1 11 GLY H 3.500 . 3.500 2.687 1.992 3.480 . 0 0 "[ . 1]" 1
74 1 10 LEU H 1 11 GLY QA 5.000 . 6.000 4.364 4.015 4.613 . 0 0 "[ . 1]" 1
75 1 10 LEU HA 1 11 GLY H 3.500 . 3.500 2.983 2.465 3.510 0.010 3 0 "[ . 1]" 1
stop_
save_
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