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 |
|
|
641023 |
6dl4   |
30471 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6dl4
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 76
_Distance_constraint_stats_list.Viol_count 557
_Distance_constraint_stats_list.Viol_total 911.841
_Distance_constraint_stats_list.Viol_max 0.377
_Distance_constraint_stats_list.Viol_rms 0.0576
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0300
_Distance_constraint_stats_list.Viol_average_violations_only 0.0819
_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 24 VAL 2.285 0.209 16 0 "[ . 1 . 2]"
1 30 VAL 3.302 0.201 16 0 "[ . 1 . 2]"
1 32 VAL 2.698 0.169 6 0 "[ . 1 . 2]"
1 34 GLU 1.141 0.135 15 0 "[ . 1 . 2]"
1 38 ALA 3.186 0.223 16 0 "[ . 1 . 2]"
1 40 PHE 0.269 0.066 14 0 "[ . 1 . 2]"
1 42 CYS 1.907 0.171 18 0 "[ . 1 . 2]"
1 43 ARG 2.285 0.209 16 0 "[ . 1 . 2]"
1 44 VAL 2.537 0.224 10 0 "[ . 1 . 2]"
1 51 LYS 3.589 0.220 14 0 "[ . 1 . 2]"
1 53 ASN 0.695 0.129 7 0 "[ . 1 . 2]"
1 55 TYR 1.909 0.225 13 0 "[ . 1 . 2]"
1 57 ASN 5.048 0.330 13 0 "[ . 1 . 2]"
1 68 ARG 0.948 0.140 9 0 "[ . 1 . 2]"
1 70 ARG 1.002 0.110 11 0 "[ . 1 . 2]"
1 73 GLY 2.537 0.224 10 0 "[ . 1 . 2]"
1 74 ILE 1.002 0.110 11 0 "[ . 1 . 2]"
1 75 HIS 1.907 0.171 18 0 "[ . 1 . 2]"
1 76 TYR 0.948 0.140 9 0 "[ . 1 . 2]"
1 77 LEU 0.269 0.066 14 0 "[ . 1 . 2]"
1 79 ILE 3.186 0.223 16 0 "[ . 1 . 2]"
1 86 ASP 7.491 0.377 10 0 "[ . 1 . 2]"
1 88 GLY 3.374 0.209 15 0 "[ . 1 . 2]"
1 89 GLU 5.048 0.330 13 0 "[ . 1 . 2]"
1 90 VAL 0.650 0.077 4 0 "[ . 1 . 2]"
1 91 LYS 1.909 0.225 13 0 "[ . 1 . 2]"
1 92 VAL 0.870 0.110 5 0 "[ . 1 . 2]"
1 93 THR 0.695 0.129 7 0 "[ . 1 . 2]"
1 94 ALA 1.629 0.179 18 0 "[ . 1 . 2]"
1 95 GLU 3.589 0.220 14 0 "[ . 1 . 2]"
1 96 ASN 1.064 0.150 14 0 "[ . 1 . 2]"
1 99 GLY 1.064 0.150 14 0 "[ . 1 . 2]"
1 101 ILE 1.629 0.179 18 0 "[ . 1 . 2]"
1 103 HIS 0.870 0.110 5 0 "[ . 1 . 2]"
1 105 VAL 0.650 0.077 4 0 "[ . 1 . 2]"
1 106 LYS 2.887 0.201 16 0 "[ . 1 . 2]"
1 107 LEU 3.374 0.209 15 0 "[ . 1 . 2]"
1 108 GLU 1.836 0.135 19 0 "[ . 1 . 2]"
1 109 ILE 7.491 0.377 10 0 "[ . 1 . 2]"
1 110 GLN 1.303 0.169 6 0 "[ . 1 . 2]"
1 112 LEU 1.115 0.135 15 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 24 VAL H 1 43 ARG O 2.300 2.300 2.900 2.391 2.165 2.754 0.135 5 0 "[ . 1 . 2]" 1
2 1 24 VAL N 1 43 ARG O 2.400 2.400 3.500 3.333 3.122 3.615 0.115 19 0 "[ . 1 . 2]" 1
3 1 24 VAL O 1 43 ARG H 2.300 2.300 2.900 2.692 2.383 2.884 . 0 0 "[ . 1 . 2]" 1
4 1 24 VAL O 1 43 ARG N 2.400 2.400 3.500 3.572 3.361 3.709 0.209 16 0 "[ . 1 . 2]" 1
5 1 30 VAL H 1 106 LYS O 2.300 2.300 2.900 2.850 2.792 3.000 0.100 18 0 "[ . 1 . 2]" 1
6 1 30 VAL N 1 106 LYS O 2.400 2.400 3.500 3.638 3.570 3.701 0.201 16 0 "[ . 1 . 2]" 1
7 1 30 VAL O 1 108 GLU H 2.300 2.300 2.900 2.680 2.474 2.792 . 0 0 "[ . 1 . 2]" 1
8 1 30 VAL O 1 108 GLU N 2.400 2.400 3.500 3.489 3.305 3.633 0.133 5 0 "[ . 1 . 2]" 1
9 1 32 VAL H 1 108 GLU O 2.300 2.300 2.900 2.811 2.677 2.922 0.022 9 0 "[ . 1 . 2]" 1
10 1 32 VAL N 1 108 GLU O 2.400 2.400 3.500 3.568 3.455 3.635 0.135 19 0 "[ . 1 . 2]" 1
11 1 32 VAL O 1 110 GLN H 2.300 2.300 2.900 2.242 2.131 2.392 0.169 6 0 "[ . 1 . 2]" 1
12 1 32 VAL O 1 110 GLN N 2.400 2.400 3.500 3.010 2.783 3.117 . 0 0 "[ . 1 . 2]" 1
13 1 34 GLU H 1 110 GLN O 2.300 2.300 3.100 2.676 2.380 2.882 . 0 0 "[ . 1 . 2]" 1
14 1 34 GLU N 1 110 GLN O 2.400 2.400 3.700 3.554 3.266 3.727 0.027 6 0 "[ . 1 . 2]" 1
15 1 34 GLU O 1 112 LEU H 2.300 2.300 3.100 3.100 2.855 3.200 0.100 1 0 "[ . 1 . 2]" 1
16 1 34 GLU O 1 112 LEU N 2.400 2.400 3.700 3.706 3.481 3.835 0.135 15 0 "[ . 1 . 2]" 1
17 1 38 ALA H 1 79 ILE O 2.300 2.300 2.900 2.719 2.263 2.930 0.037 11 0 "[ . 1 . 2]" 1
18 1 38 ALA N 1 79 ILE O 2.400 2.400 3.500 3.562 3.184 3.723 0.223 16 0 "[ . 1 . 2]" 1
19 1 38 ALA O 1 79 ILE H 2.300 2.300 2.900 2.545 2.289 2.737 0.011 14 0 "[ . 1 . 2]" 1
20 1 38 ALA O 1 79 ILE N 2.400 2.400 3.500 3.470 3.131 3.650 0.150 6 0 "[ . 1 . 2]" 1
21 1 40 PHE H 1 77 LEU O 2.300 2.300 2.900 2.593 2.295 2.883 0.005 6 0 "[ . 1 . 2]" 1
22 1 40 PHE N 1 77 LEU O 2.400 2.400 3.500 3.328 3.101 3.566 0.066 14 0 "[ . 1 . 2]" 1
23 1 40 PHE O 1 77 LEU H 2.300 2.300 2.900 2.530 2.278 2.814 0.022 20 0 "[ . 1 . 2]" 1
24 1 40 PHE O 1 77 LEU N 2.400 2.400 3.500 3.366 3.172 3.542 0.042 4 0 "[ . 1 . 2]" 1
25 1 42 CYS H 1 75 HIS O 2.300 2.300 2.900 2.779 2.332 3.012 0.112 10 0 "[ . 1 . 2]" 1
26 1 42 CYS N 1 75 HIS O 2.400 2.400 3.500 3.353 3.039 3.614 0.114 3 0 "[ . 1 . 2]" 1
27 1 42 CYS O 1 75 HIS H 2.300 2.300 2.900 2.244 2.129 2.466 0.171 18 0 "[ . 1 . 2]" 1
28 1 42 CYS O 1 75 HIS N 2.400 2.400 3.500 3.167 2.994 3.377 . 0 0 "[ . 1 . 2]" 1
29 1 44 VAL H 1 73 GLY O 2.300 2.300 2.900 3.011 2.801 3.124 0.224 10 0 "[ . 1 . 2]" 1
30 1 44 VAL N 1 73 GLY O 2.400 2.400 3.500 3.456 3.271 3.552 0.052 6 0 "[ . 1 . 2]" 1
31 1 51 LYS H 1 95 GLU O 2.300 2.300 2.900 2.820 2.646 2.982 0.082 18 0 "[ . 1 . 2]" 1
32 1 51 LYS N 1 95 GLU O 2.400 2.400 3.500 3.618 3.516 3.720 0.220 14 0 "[ . 1 . 2]" 1
33 1 51 LYS O 1 95 GLU H 2.300 2.300 2.900 2.382 2.142 2.810 0.158 19 0 "[ . 1 . 2]" 1
34 1 51 LYS O 1 95 GLU N 2.400 2.400 3.500 3.204 2.784 3.529 0.029 7 0 "[ . 1 . 2]" 1
35 1 53 ASN H 1 93 THR O 2.300 2.300 2.900 2.428 2.246 2.773 0.054 12 0 "[ . 1 . 2]" 1
36 1 53 ASN N 1 93 THR O 2.400 2.400 3.500 3.336 2.997 3.564 0.064 2 0 "[ . 1 . 2]" 1
37 1 53 ASN O 1 93 THR H 2.300 2.300 2.900 2.569 2.291 2.847 0.009 12 0 "[ . 1 . 2]" 1
38 1 53 ASN O 1 93 THR N 2.400 2.400 3.500 3.450 3.148 3.629 0.129 7 0 "[ . 1 . 2]" 1
39 1 55 TYR H 1 91 LYS O 2.300 2.300 2.900 2.283 2.105 2.539 0.195 18 0 "[ . 1 . 2]" 1
40 1 55 TYR N 1 91 LYS O 2.400 2.400 3.500 3.103 2.911 3.285 . 0 0 "[ . 1 . 2]" 1
41 1 55 TYR O 1 91 LYS H 2.300 2.300 2.900 2.285 2.075 2.554 0.225 13 0 "[ . 1 . 2]" 1
42 1 55 TYR O 1 91 LYS N 2.400 2.400 3.500 3.202 2.970 3.492 . 0 0 "[ . 1 . 2]" 1
43 1 57 ASN H 1 89 GLU O 2.300 2.300 2.900 2.875 2.627 2.998 0.098 1 0 "[ . 1 . 2]" 1
44 1 57 ASN N 1 89 GLU O 2.400 2.400 3.500 2.885 2.752 2.979 . 0 0 "[ . 1 . 2]" 1
45 1 57 ASN O 1 89 GLU H 2.300 2.300 2.900 2.766 2.651 2.908 0.008 15 0 "[ . 1 . 2]" 1
46 1 57 ASN O 1 89 GLU N 2.400 2.400 3.500 3.727 3.625 3.830 0.330 13 0 "[ . 1 . 2]" 1
47 1 68 ARG O 1 76 TYR H 2.300 2.300 2.900 2.857 2.737 2.959 0.059 15 0 "[ . 1 . 2]" 1
48 1 68 ARG O 1 76 TYR N 2.400 2.400 3.500 3.518 3.386 3.640 0.140 9 0 "[ . 1 . 2]" 1
49 1 70 ARG H 1 74 ILE O 2.300 2.300 2.900 2.403 2.230 2.700 0.070 15 0 "[ . 1 . 2]" 1
50 1 70 ARG N 1 74 ILE O 2.400 2.400 3.500 3.188 2.979 3.442 . 0 0 "[ . 1 . 2]" 1
51 1 70 ARG O 1 74 ILE H 2.300 2.300 2.900 2.899 2.823 2.976 0.076 11 0 "[ . 1 . 2]" 1
52 1 70 ARG O 1 74 ILE N 2.400 2.400 3.500 3.525 3.463 3.610 0.110 11 0 "[ . 1 . 2]" 1
53 1 86 ASP H 1 109 ILE O 2.300 2.300 3.000 3.084 3.016 3.173 0.173 6 0 "[ . 1 . 2]" 1
54 1 86 ASP N 1 109 ILE O 2.400 2.400 3.600 3.398 3.297 3.506 . 0 0 "[ . 1 . 2]" 1
55 1 86 ASP O 1 109 ILE H 2.300 2.300 3.000 3.020 2.942 3.088 0.088 4 0 "[ . 1 . 2]" 1
56 1 86 ASP O 1 109 ILE N 2.400 2.400 3.600 3.861 3.775 3.977 0.377 10 0 "[ . 1 . 2]" 1
57 1 88 GLY H 1 107 LEU O 2.300 2.300 2.900 2.369 2.208 2.563 0.092 17 0 "[ . 1 . 2]" 1
58 1 88 GLY N 1 107 LEU O 2.400 2.400 3.500 3.190 3.093 3.279 . 0 0 "[ . 1 . 2]" 1
59 1 88 GLY O 1 107 LEU H 2.300 2.300 2.900 2.893 2.820 2.987 0.087 16 0 "[ . 1 . 2]" 1
60 1 88 GLY O 1 107 LEU N 2.400 2.400 3.500 3.641 3.571 3.709 0.209 15 0 "[ . 1 . 2]" 1
61 1 90 VAL H 1 105 VAL O 2.300 2.300 2.900 2.486 2.223 2.777 0.077 4 0 "[ . 1 . 2]" 1
62 1 90 VAL N 1 105 VAL O 2.400 2.400 3.500 3.270 2.993 3.554 0.054 12 0 "[ . 1 . 2]" 1
63 1 90 VAL O 1 105 VAL H 2.300 2.300 2.900 2.346 2.230 2.688 0.070 8 0 "[ . 1 . 2]" 1
64 1 90 VAL O 1 105 VAL N 2.400 2.400 3.500 3.191 2.956 3.569 0.069 6 0 "[ . 1 . 2]" 1
65 1 92 VAL H 1 103 HIS O 2.300 2.300 2.900 2.460 2.252 2.668 0.048 10 0 "[ . 1 . 2]" 1
66 1 92 VAL N 1 103 HIS O 2.400 2.400 3.500 3.343 3.044 3.583 0.083 14 0 "[ . 1 . 2]" 1
67 1 92 VAL O 1 103 HIS H 2.300 2.300 2.900 2.338 2.190 2.940 0.110 5 0 "[ . 1 . 2]" 1
68 1 92 VAL O 1 103 HIS N 2.400 2.400 3.500 3.215 2.974 3.463 . 0 0 "[ . 1 . 2]" 1
69 1 94 ALA H 1 101 ILE O 2.300 2.300 2.900 2.289 2.121 2.636 0.179 18 0 "[ . 1 . 2]" 1
70 1 94 ALA N 1 101 ILE O 2.400 2.400 3.500 3.184 2.807 3.478 . 0 0 "[ . 1 . 2]" 1
71 1 94 ALA O 1 101 ILE H 2.300 2.300 2.900 2.313 2.193 2.490 0.107 12 0 "[ . 1 . 2]" 1
72 1 94 ALA O 1 101 ILE N 2.400 2.400 3.500 3.214 2.822 3.434 . 0 0 "[ . 1 . 2]" 1
73 1 96 ASN H 1 99 GLY O 2.300 2.300 2.900 2.302 2.150 2.517 0.150 14 0 "[ . 1 . 2]" 1
74 1 96 ASN N 1 99 GLY O 2.400 2.400 3.500 2.937 2.742 3.118 . 0 0 "[ . 1 . 2]" 1
75 1 96 ASN O 1 99 GLY H 2.300 2.300 2.900 2.445 2.215 2.695 0.085 4 0 "[ . 1 . 2]" 1
76 1 96 ASN O 1 99 GLY N 2.400 2.400 3.500 3.354 3.035 3.615 0.115 19 0 "[ . 1 . 2]" 1
stop_
save_
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