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 |
|
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649891 |
6vlj   |
30718 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6vlj
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 101
_Distance_constraint_stats_list.Viol_count 217
_Distance_constraint_stats_list.Viol_total 341.528
_Distance_constraint_stats_list.Viol_max 1.029
_Distance_constraint_stats_list.Viol_rms 0.0595
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0085
_Distance_constraint_stats_list.Viol_average_violations_only 0.0787
_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 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 ALA 0.919 0.139 5 0 "[ . 1 . 2]"
1 3 CYS 0.374 0.068 10 0 "[ . 1 . 2]"
1 4 HIS 1.412 0.139 5 0 "[ . 1 . 2]"
1 5 ASN 8.752 1.029 18 8 "[ * .* - 1* .**+*2]"
1 6 HIS 0.086 0.075 7 0 "[ . 1 . 2]"
1 7 ALA 0.299 0.183 20 0 "[ . 1 . 2]"
1 8 PRO 0.052 0.029 12 0 "[ . 1 . 2]"
1 9 DAL 8.478 1.029 18 8 "[ * .* - 1* .**+*2]"
1 10 MET 1.247 0.156 20 0 "[ . 1 . 2]"
1 11 PRO 1.661 0.147 19 0 "[ . 1 . 2]"
1 12 PRO 0.303 0.098 20 0 "[ . 1 . 2]"
1 13 DAL 1.493 0.088 19 0 "[ . 1 . 2]"
1 14 TYR 3.956 0.242 17 0 "[ . 1 . 2]"
1 15 TRP 3.253 0.147 19 0 "[ . 1 . 2]"
1 16 GLU 0.626 0.242 17 0 "[ . 1 . 2]"
1 17 GLY 0.198 0.074 15 0 "[ . 1 . 2]"
1 18 GLU 0.739 0.183 20 0 "[ . 1 . 2]"
1 19 CYS 0.303 0.098 20 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 ALA MB 1 2 ALA H 4.500 . 5.500 3.029 1.829 3.728 . 0 0 "[ . 1 . 2]" 1
2 1 2 ALA MB 1 3 CYS H 4.500 . 5.500 2.683 2.184 2.931 . 0 0 "[ . 1 . 2]" 1
3 1 2 ALA MB 1 4 HIS H 3.500 . 4.500 4.057 2.374 4.639 0.139 5 0 "[ . 1 . 2]" 1
4 1 2 ALA MB 1 4 HIS HD2 5.500 . 6.500 5.201 2.667 6.530 0.030 14 0 "[ . 1 . 2]" 1
5 1 2 ALA MB 1 14 TYR QE 4.500 . 5.500 4.800 2.619 5.540 0.040 14 0 "[ . 1 . 2]" 1
6 1 2 ALA MB 1 15 TRP HZ2 5.000 . 6.000 4.824 3.019 6.022 0.022 19 0 "[ . 1 . 2]" 1
7 1 3 CYS H 1 3 CYS HB2 3.500 . 4.500 2.963 2.065 3.929 . 0 0 "[ . 1 . 2]" 1
8 1 3 CYS H 1 3 CYS HB3 3.500 . 4.500 3.414 2.417 4.056 . 0 0 "[ . 1 . 2]" 1
9 1 3 CYS H 1 4 HIS H 4.500 . 5.500 3.326 2.089 4.400 . 0 0 "[ . 1 . 2]" 1
10 1 3 CYS H 1 9 DAL HB1 4.500 . 5.500 4.313 2.406 5.567 0.067 18 0 "[ . 1 . 2]" 1
11 1 3 CYS HB2 1 4 HIS H 4.500 . 5.500 3.282 1.734 4.576 0.066 10 0 "[ . 1 . 2]" 1
12 1 3 CYS HB2 1 4 HIS HD2 5.500 . 6.500 5.439 1.953 6.568 0.068 10 0 "[ . 1 . 2]" 1
13 1 3 CYS HB3 1 4 HIS H 4.500 . 5.500 3.816 2.207 4.663 . 0 0 "[ . 1 . 2]" 1
14 1 3 CYS HB3 1 4 HIS HD2 5.500 . 6.500 5.561 3.425 6.552 0.052 10 0 "[ . 1 . 2]" 1
15 1 4 HIS H 1 5 ASN H 4.500 . 5.500 2.922 1.872 4.467 . 0 0 "[ . 1 . 2]" 1
16 1 4 HIS H 1 5 ASN HB2 5.500 . 6.500 5.205 4.354 6.568 0.068 16 0 "[ . 1 . 2]" 1
17 1 4 HIS H 1 9 DAL HB1 5.500 . 6.500 5.439 2.789 6.523 0.023 18 0 "[ . 1 . 2]" 1
18 1 4 HIS HB2 1 5 ASN H 5.500 . 6.500 3.510 1.969 4.561 . 0 0 "[ . 1 . 2]" 1
19 1 4 HIS HB3 1 5 ASN H 5.500 . 6.500 3.897 2.703 4.524 . 0 0 "[ . 1 . 2]" 1
20 1 4 HIS HD2 1 5 ASN HB2 5.500 . 6.500 6.278 4.969 6.562 0.062 13 0 "[ . 1 . 2]" 1
21 1 5 ASN H 1 6 HIS QB 5.500 . 6.500 5.548 3.837 6.575 0.075 7 0 "[ . 1 . 2]" 1
22 1 5 ASN H 1 9 DAL HB1 4.500 . 5.500 5.725 3.827 6.529 1.029 18 8 "[ * .* - 1* .**+*2]" 1
23 1 5 ASN HB2 1 6 HIS H 5.500 . 6.500 3.365 1.910 4.564 . 0 0 "[ . 1 . 2]" 1
24 1 5 ASN HB3 1 5 ASN HD22 3.500 . 4.500 3.762 3.512 4.118 . 0 0 "[ . 1 . 2]" 1
25 1 5 ASN HB3 1 6 HIS HD2 5.500 . 6.500 5.218 2.977 6.507 0.007 1 0 "[ . 1 . 2]" 1
26 1 6 HIS H 1 6 HIS QB 3.500 . 4.500 2.732 2.231 3.379 . 0 0 "[ . 1 . 2]" 1
27 1 6 HIS H 1 7 ALA H 4.500 . 5.500 3.861 2.266 4.616 . 0 0 "[ . 1 . 2]" 1
28 1 6 HIS QB 1 7 ALA H 4.500 . 5.500 2.837 1.796 3.916 0.004 14 0 "[ . 1 . 2]" 1
29 1 7 ALA HA 1 8 PRO HD2 5.500 . 6.500 4.433 4.363 4.911 . 0 0 "[ . 1 . 2]" 1
30 1 7 ALA HA 1 8 PRO HD3 5.500 . 6.500 4.608 4.418 4.820 . 0 0 "[ . 1 . 2]" 1
31 1 7 ALA MB 1 18 GLU H 5.500 . 6.500 6.135 5.342 6.683 0.183 20 0 "[ . 1 . 2]" 1
32 1 8 PRO HA 1 18 GLU QG 5.500 . 6.500 5.343 3.853 6.529 0.029 12 0 "[ . 1 . 2]" 1
33 1 10 MET QB 1 15 TRP HE1 6.000 . 7.000 7.023 6.733 7.120 0.120 3 0 "[ . 1 . 2]" 1
34 1 10 MET ME 1 14 TYR QD 6.000 . 7.000 5.651 4.729 6.103 . 0 0 "[ . 1 . 2]" 1
35 1 10 MET ME 1 14 TYR QE 5.500 . 6.500 6.251 5.159 6.656 0.156 20 0 "[ . 1 . 2]" 1
36 1 11 PRO HA 1 14 TYR QE 6.000 . 7.000 6.987 6.598 7.133 0.133 19 0 "[ . 1 . 2]" 1
37 1 11 PRO HB2 1 14 TYR HB2 6.000 . 7.000 2.154 1.768 3.965 0.032 15 0 "[ . 1 . 2]" 1
38 1 11 PRO HD3 1 14 TYR HB3 5.500 . 6.500 5.494 4.984 5.623 . 0 0 "[ . 1 . 2]" 1
39 1 11 PRO QG 1 14 TYR HB2 5.500 . 6.500 2.315 1.775 3.681 0.025 3 0 "[ . 1 . 2]" 1
40 1 11 PRO QG 1 14 TYR QD 5.500 . 6.500 2.876 1.716 3.996 0.084 19 0 "[ . 1 . 2]" 1
41 1 11 PRO QG 1 14 TYR QE 5.500 . 6.500 4.196 3.251 5.082 . 0 0 "[ . 1 . 2]" 1
42 1 11 PRO QG 1 15 TRP QB 5.500 . 6.500 6.333 5.975 6.543 0.043 18 0 "[ . 1 . 2]" 1
43 1 11 PRO QG 1 15 TRP HD1 5.500 . 6.500 5.875 5.070 6.647 0.147 19 0 "[ . 1 . 2]" 1
44 1 11 PRO QG 1 15 TRP HZ3 5.500 . 6.500 5.623 5.046 6.546 0.046 18 0 "[ . 1 . 2]" 1
45 1 12 PRO HB2 1 19 CYS HB3 4.500 . 5.500 5.196 4.347 5.598 0.098 20 0 "[ . 1 . 2]" 1
46 1 13 DAL HA 1 14 TYR H 4.500 . 5.500 3.470 3.410 3.562 . 0 0 "[ . 1 . 2]" 1
47 1 13 DAL HA 1 14 TYR QD 5.500 . 6.500 6.529 6.404 6.584 0.084 13 0 "[ . 1 . 2]" 1
48 1 13 DAL HB1 1 14 TYR H 4.500 . 5.500 3.203 2.854 3.427 . 0 0 "[ . 1 . 2]" 1
49 1 13 DAL HB1 1 15 TRP HE3 3.500 . 4.500 2.001 1.785 2.480 0.015 11 0 "[ . 1 . 2]" 1
50 1 13 DAL HB1 1 15 TRP HZ2 5.500 . 6.500 6.513 6.416 6.588 0.088 19 0 "[ . 1 . 2]" 1
51 1 13 DAL HB1 1 16 GLU HA 4.500 . 5.500 3.168 2.983 3.379 . 0 0 "[ . 1 . 2]" 1
52 1 13 DAL HB1 1 17 GLY HA2 4.500 . 5.500 5.447 5.091 5.574 0.074 15 0 "[ . 1 . 2]" 1
53 1 13 DAL HB1 1 17 GLY HA3 5.500 . 6.500 5.296 4.998 5.419 . 0 0 "[ . 1 . 2]" 1
54 1 14 TYR H 1 15 TRP H 3.500 . 4.500 2.703 2.654 2.773 . 0 0 "[ . 1 . 2]" 1
55 1 14 TYR H 1 15 TRP HA 4.500 . 5.500 5.330 5.296 5.386 . 0 0 "[ . 1 . 2]" 1
56 1 14 TYR HA 1 15 TRP H 4.500 . 5.500 3.538 3.527 3.548 . 0 0 "[ . 1 . 2]" 1
57 1 14 TYR HA 1 16 GLU HB3 4.500 . 5.500 5.226 4.884 5.742 0.242 17 0 "[ . 1 . 2]" 1
58 1 14 TYR HB2 1 15 TRP H 5.500 . 6.500 3.773 3.685 3.853 . 0 0 "[ . 1 . 2]" 1
59 1 14 TYR HB2 1 15 TRP HD1 5.500 . 6.500 6.149 5.643 6.512 0.012 11 0 "[ . 1 . 2]" 1
60 1 14 TYR HB2 1 15 TRP HE3 5.500 . 6.500 5.403 5.318 5.449 . 0 0 "[ . 1 . 2]" 1
61 1 14 TYR HB2 1 15 TRP HZ3 4.500 . 5.500 5.496 5.344 5.567 0.067 14 0 "[ . 1 . 2]" 1
62 1 14 TYR HB3 1 15 TRP H 4.500 . 5.500 2.433 2.312 2.517 . 0 0 "[ . 1 . 2]" 1
63 1 14 TYR HB3 1 15 TRP HD1 5.500 . 6.500 4.463 4.020 4.806 . 0 0 "[ . 1 . 2]" 1
64 1 14 TYR HB3 1 15 TRP HE3 5.500 . 6.500 4.193 3.959 4.338 . 0 0 "[ . 1 . 2]" 1
65 1 14 TYR QD 1 15 TRP H 4.500 . 5.500 3.293 3.086 3.694 . 0 0 "[ . 1 . 2]" 1
66 1 14 TYR QD 1 15 TRP HA 4.500 . 5.500 3.242 2.736 4.229 . 0 0 "[ . 1 . 2]" 1
67 1 14 TYR QD 1 15 TRP QB 4.500 . 5.500 4.103 3.759 4.746 . 0 0 "[ . 1 . 2]" 1
68 1 14 TYR QD 1 15 TRP HE3 5.500 . 6.500 5.277 5.000 5.438 . 0 0 "[ . 1 . 2]" 1
69 1 14 TYR QE 1 15 TRP H 4.500 . 5.500 5.438 5.327 5.563 0.063 19 0 "[ . 1 . 2]" 1
70 1 14 TYR QE 1 15 TRP HA 5.500 . 6.500 4.496 4.180 5.120 . 0 0 "[ . 1 . 2]" 1
71 1 14 TYR QE 1 15 TRP QB 4.500 . 5.500 5.434 5.181 5.585 0.085 17 0 "[ . 1 . 2]" 1
72 1 15 TRP H 1 18 GLU HB2 4.500 . 5.500 4.521 4.113 4.780 . 0 0 "[ . 1 . 2]" 1
73 1 15 TRP H 1 18 GLU HB3 5.500 . 6.500 6.230 5.755 6.508 0.008 10 0 "[ . 1 . 2]" 1
74 1 15 TRP H 1 18 GLU QG 5.500 . 6.500 4.836 4.344 5.661 . 0 0 "[ . 1 . 2]" 1
75 1 15 TRP QB 1 16 GLU H 3.500 . 4.500 3.356 2.738 3.575 . 0 0 "[ . 1 . 2]" 1
76 1 15 TRP QB 1 16 GLU HG2 5.500 . 6.300 4.452 3.945 6.128 . 0 0 "[ . 1 . 2]" 1
77 1 15 TRP QB 1 18 GLU HB2 3.500 . 4.500 3.803 3.232 4.193 . 0 0 "[ . 1 . 2]" 1
78 1 15 TRP QB 1 18 GLU HB3 4.500 . 5.500 5.200 4.617 5.549 0.049 18 0 "[ . 1 . 2]" 1
79 1 15 TRP QB 1 18 GLU QG 4.500 . 5.500 3.082 2.509 4.049 . 0 0 "[ . 1 . 2]" 1
80 1 15 TRP HD1 1 18 GLU QG 4.500 . 5.500 5.140 4.452 5.582 0.082 4 0 "[ . 1 . 2]" 1
81 1 15 TRP HE1 1 18 GLU QG 5.500 . 6.500 5.308 4.648 5.850 . 0 0 "[ . 1 . 2]" 1
82 1 15 TRP HE3 1 16 GLU HA 5.500 . 6.500 4.717 4.530 4.832 . 0 0 "[ . 1 . 2]" 1
83 1 15 TRP HE3 1 18 GLU HB2 5.500 . 6.500 2.258 2.023 2.480 . 0 0 "[ . 1 . 2]" 1
84 1 15 TRP HE3 1 18 GLU HB3 5.500 . 6.500 3.982 3.653 4.224 . 0 0 "[ . 1 . 2]" 1
85 1 15 TRP HE3 1 18 GLU QG 5.500 . 5.500 3.274 2.783 4.120 . 0 0 "[ . 1 . 2]" 1
86 1 15 TRP HH2 1 18 GLU QG 4.500 . 5.500 4.905 4.074 5.548 0.048 17 0 "[ . 1 . 2]" 1
87 1 15 TRP HZ2 1 18 GLU QG 5.500 . 6.500 5.157 4.311 5.780 . 0 0 "[ . 1 . 2]" 1
88 1 15 TRP HZ3 1 18 GLU QG 5.500 . 6.500 4.080 3.239 4.756 . 0 0 "[ . 1 . 2]" 1
89 1 17 GLY HA2 1 18 GLU QG 5.500 . 6.500 5.220 4.701 6.052 . 0 0 "[ . 1 . 2]" 1
90 1 17 GLY HA3 1 18 GLU HB3 5.500 . 6.500 6.051 5.985 6.125 . 0 0 "[ . 1 . 2]" 1
91 1 17 GLY HA3 1 18 GLU QG 5.500 . 6.500 4.075 3.600 5.157 . 0 0 "[ . 1 . 2]" 1
92 1 18 GLU H 1 18 GLU HB2 3.500 . 4.500 2.403 2.208 2.525 . 0 0 "[ . 1 . 2]" 1
93 1 18 GLU H 1 18 GLU HB3 3.500 . 4.500 3.582 3.512 3.710 . 0 0 "[ . 1 . 2]" 1
94 1 18 GLU H 1 18 GLU QG 3.500 . 4.500 2.370 2.153 3.437 . 0 0 "[ . 1 . 2]" 1
95 1 18 GLU HA 1 18 GLU QG 3.500 . 4.500 2.628 2.161 2.843 . 0 0 "[ . 1 . 2]" 1
96 1 18 GLU HB2 1 19 CYS H 4.500 . 5.500 2.661 1.851 3.365 . 0 0 "[ . 1 . 2]" 1
97 1 18 GLU HB2 1 19 CYS HB3 4.500 . 5.500 4.653 4.259 5.492 . 0 0 "[ . 1 . 2]" 1
98 1 18 GLU HB3 1 19 CYS H 4.500 . 5.500 3.580 2.669 4.120 . 0 0 "[ . 1 . 2]" 1
99 1 18 GLU QG 1 19 CYS H 4.500 . 5.500 4.116 3.734 4.534 . 0 0 "[ . 1 . 2]" 1
100 1 18 GLU QG 1 19 CYS HA 5.500 . 6.500 5.790 5.631 5.867 . 0 0 "[ . 1 . 2]" 1
101 1 19 CYS H 1 19 CYS HB2 3.500 . 4.500 3.506 2.651 3.810 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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