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 |
|
|
371926 |
1d0w   |
5214 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1d0w
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 85
_Distance_constraint_stats_list.Viol_count 148
_Distance_constraint_stats_list.Viol_total 135.589
_Distance_constraint_stats_list.Viol_max 0.173
_Distance_constraint_stats_list.Viol_rms 0.0178
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0040
_Distance_constraint_stats_list.Viol_average_violations_only 0.0458
_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 3 HIS 0.079 0.079 11 0 "[ . 1 . 2]"
1 4 TYR 0.407 0.079 11 0 "[ . 1 . 2]"
1 5 LYS 0.677 0.039 1 0 "[ . 1 . 2]"
1 6 ASN 2.067 0.173 9 0 "[ . 1 . 2]"
1 7 LEU 4.489 0.173 9 0 "[ . 1 . 2]"
1 8 LEU 0.185 0.066 6 0 "[ . 1 . 2]"
1 9 GLU 0.884 0.108 13 0 "[ . 1 . 2]"
1 10 ARG 1.013 0.167 14 0 "[ . 1 . 2]"
1 11 GLN 0.334 0.074 18 0 "[ . 1 . 2]"
1 12 ARG 1.260 0.074 18 0 "[ . 1 . 2]"
1 13 TYR 0.103 0.041 14 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 3 HIS HA 1 4 TYR H 0.000 . 3.300 2.644 2.261 3.379 0.079 11 0 "[ . 1 . 2]" 1
2 1 3 HIS HA 1 6 ASN H 0.000 . 4.700 3.975 3.590 4.622 . 0 0 "[ . 1 . 2]" 1
3 1 3 HIS HA 1 6 ASN QB 0.000 . 5.500 3.405 2.453 4.480 . 0 0 "[ . 1 . 2]" 1
4 1 4 TYR H 1 4 TYR HB2 0.000 . 3.700 2.860 2.475 3.727 0.027 13 0 "[ . 1 . 2]" 1
5 1 4 TYR H 1 4 TYR HB3 0.000 . 3.700 3.009 2.500 3.725 0.025 11 0 "[ . 1 . 2]" 1
6 1 4 TYR H 1 5 LYS H 0.000 . 3.700 2.316 1.986 3.428 . 0 0 "[ . 1 . 2]" 1
7 1 4 TYR HA 1 5 LYS H 0.000 . 3.500 3.510 3.483 3.534 0.034 13 0 "[ . 1 . 2]" 1
8 1 4 TYR HA 1 7 LEU QB 0.000 . 5.500 3.099 2.221 4.927 . 0 0 "[ . 1 . 2]" 1
9 1 4 TYR HA 1 7 LEU HG 0.000 . 5.300 4.037 2.965 5.323 0.023 12 0 "[ . 1 . 2]" 1
10 1 4 TYR QB 1 5 LYS H 0.000 . 3.900 2.215 1.826 3.054 . 0 0 "[ . 1 . 2]" 1
11 1 4 TYR QB 1 6 ASN H 0.000 . 5.380 4.532 4.103 4.890 . 0 0 "[ . 1 . 2]" 1
12 1 4 TYR HB2 1 5 LYS H 0.000 . 4.100 3.256 2.491 3.616 . 0 0 "[ . 1 . 2]" 1
13 1 4 TYR HB3 1 5 LYS H 0.000 . 4.100 2.321 1.839 3.531 . 0 0 "[ . 1 . 2]" 1
14 1 4 TYR QD 1 5 LYS H 0.000 . 8.600 3.632 2.555 4.528 . 0 0 "[ . 1 . 2]" 1
15 1 5 LYS H 1 5 LYS HB2 0.000 . 3.600 2.420 2.128 2.650 . 0 0 "[ . 1 . 2]" 1
16 1 5 LYS H 1 5 LYS QB 0.000 . 3.390 2.234 2.074 2.309 . 0 0 "[ . 1 . 2]" 1
17 1 5 LYS H 1 5 LYS HB3 0.000 . 3.600 2.688 2.412 3.181 . 0 0 "[ . 1 . 2]" 1
18 1 5 LYS H 1 5 LYS HG2 0.000 . 4.700 4.533 4.125 4.704 0.004 2 0 "[ . 1 . 2]" 1
19 1 5 LYS H 1 5 LYS QG 0.000 . 4.520 4.027 3.639 4.108 . 0 0 "[ . 1 . 2]" 1
20 1 5 LYS H 1 5 LYS HG3 0.000 . 4.700 4.528 3.859 4.701 0.001 13 0 "[ . 1 . 2]" 1
21 1 5 LYS H 1 6 ASN H 0.000 . 3.400 2.779 2.464 3.077 . 0 0 "[ . 1 . 2]" 1
22 1 5 LYS HA 1 6 ASN H 0.000 . 3.500 3.472 3.408 3.532 0.032 1 0 "[ . 1 . 2]" 1
23 1 5 LYS HA 1 8 LEU H 0.000 . 4.300 3.753 3.142 4.339 0.039 1 0 "[ . 1 . 2]" 1
24 1 5 LYS QB 1 6 ASN H 0.000 . 3.910 2.279 1.971 2.657 . 0 0 "[ . 1 . 2]" 1
25 1 5 LYS HB2 1 6 ASN H 0.000 . 4.300 3.577 3.339 3.850 . 0 0 "[ . 1 . 2]" 1
26 1 5 LYS HB3 1 6 ASN H 0.000 . 4.300 2.308 1.985 2.763 . 0 0 "[ . 1 . 2]" 1
27 1 5 LYS QD 1 6 ASN H 0.000 . 9.000 3.950 2.585 5.258 . 0 0 "[ . 1 . 2]" 1
28 1 5 LYS HE2 1 5 LYS HG2 0.000 . 4.200 3.175 2.249 3.873 . 0 0 "[ . 1 . 2]" 1
29 1 5 LYS HE2 1 5 LYS HG3 0.000 . 4.200 3.392 2.471 4.221 0.021 9 0 "[ . 1 . 2]" 1
30 1 5 LYS HE3 1 5 LYS HG2 0.000 . 4.200 2.948 2.479 4.214 0.014 17 0 "[ . 1 . 2]" 1
31 1 5 LYS HE3 1 5 LYS HG3 0.000 . 4.200 3.074 2.608 3.859 . 0 0 "[ . 1 . 2]" 1
32 1 5 LYS QG 1 6 ASN H 0.000 . 5.230 3.754 3.227 4.279 . 0 0 "[ . 1 . 2]" 1
33 1 5 LYS QG 1 6 ASN HA 0.000 . 6.580 4.215 3.574 5.270 . 0 0 "[ . 1 . 2]" 1
34 1 5 LYS HG2 1 6 ASN H 0.000 . 5.500 4.354 3.937 4.840 . 0 0 "[ . 1 . 2]" 1
35 1 5 LYS HG3 1 6 ASN H 0.000 . 5.500 4.193 3.414 5.063 . 0 0 "[ . 1 . 2]" 1
36 1 5 LYS NZ 1 9 GLU CD 0.000 . 1.300 1.311 1.307 1.315 0.015 5 0 "[ . 1 . 2]" 1
37 1 6 ASN H 1 9 GLU QB 0.000 . 5.700 4.711 4.269 4.831 . 0 0 "[ . 1 . 2]" 1
38 1 6 ASN HA 1 7 LEU H 0.000 . 3.000 3.098 3.030 3.173 0.173 9 0 "[ . 1 . 2]" 1
39 1 6 ASN HA 1 9 GLU H 0.000 . 3.800 3.405 2.856 3.806 0.006 7 0 "[ . 1 . 2]" 1
40 1 6 ASN HA 1 9 GLU QB 0.000 . 5.200 2.613 2.036 3.223 . 0 0 "[ . 1 . 2]" 1
41 1 7 LEU H 1 7 LEU HG 0.000 . 3.700 3.265 1.847 3.798 0.098 12 0 "[ . 1 . 2]" 1
42 1 7 LEU HA 1 7 LEU HG 0.000 . 3.700 3.405 2.928 3.658 . 0 0 "[ . 1 . 2]" 1
43 1 7 LEU HA 1 10 ARG H 0.000 . 4.400 3.755 3.493 3.975 . 0 0 "[ . 1 . 2]" 1
44 1 7 LEU HA 1 10 ARG HB2 0.000 . 4.000 3.600 2.834 4.030 0.030 1 0 "[ . 1 . 2]" 1
45 1 7 LEU HA 1 10 ARG HB3 0.000 . 4.000 3.006 1.976 4.167 0.167 14 0 "[ . 1 . 2]" 1
46 1 7 LEU QD 1 8 LEU HG 0.000 . 5.970 3.904 3.315 4.557 . 0 0 "[ . 1 . 2]" 1
47 1 7 LEU QD 1 10 ARG QG 0.000 . 5.850 2.400 2.033 2.931 . 0 0 "[ . 1 . 2]" 1
48 1 7 LEU MD1 1 10 ARG QG 0.000 . 6.300 3.005 2.035 4.759 . 0 0 "[ . 1 . 2]" 1
49 1 7 LEU MD2 1 10 ARG QG 0.000 . 6.300 4.095 2.383 4.754 . 0 0 "[ . 1 . 2]" 1
50 1 7 LEU HG 1 9 GLU H 0.000 . 4.800 4.721 4.352 4.908 0.108 13 0 "[ . 1 . 2]" 1
51 1 8 LEU H 1 8 LEU HG 0.000 . 4.200 2.313 1.922 4.081 . 0 0 "[ . 1 . 2]" 1
52 1 8 LEU H 1 9 GLU H 0.000 . 3.600 2.611 2.329 2.852 . 0 0 "[ . 1 . 2]" 1
53 1 8 LEU H 1 9 GLU QB 0.000 . 6.500 4.631 4.311 4.847 . 0 0 "[ . 1 . 2]" 1
54 1 8 LEU HA 1 8 LEU HG 0.000 . 3.800 3.048 2.238 3.615 . 0 0 "[ . 1 . 2]" 1
55 1 8 LEU HA 1 9 GLU H 0.000 . 3.500 3.422 3.328 3.508 0.008 3 0 "[ . 1 . 2]" 1
56 1 8 LEU QB 1 9 GLU H 0.000 . 5.300 2.758 2.431 3.651 . 0 0 "[ . 1 . 2]" 1
57 1 8 LEU HG 1 9 GLU H 0.000 . 4.700 4.126 2.155 4.766 0.066 6 0 "[ . 1 . 2]" 1
58 1 9 GLU H 1 9 GLU HG2 0.000 . 4.700 4.141 3.592 4.498 . 0 0 "[ . 1 . 2]" 1
59 1 9 GLU H 1 9 GLU QG 0.000 . 4.520 3.046 2.358 3.862 . 0 0 "[ . 1 . 2]" 1
60 1 9 GLU H 1 9 GLU HG3 0.000 . 4.700 3.176 2.391 4.226 . 0 0 "[ . 1 . 2]" 1
61 1 9 GLU HA 1 9 GLU HG2 0.000 . 4.200 2.961 2.501 3.636 . 0 0 "[ . 1 . 2]" 1
62 1 9 GLU HA 1 9 GLU HG3 0.000 . 4.200 2.616 2.229 3.346 . 0 0 "[ . 1 . 2]" 1
63 1 9 GLU HA 1 10 ARG H 0.000 . 3.200 2.961 2.825 3.147 . 0 0 "[ . 1 . 2]" 1
64 1 9 GLU HA 1 12 ARG H 0.000 . 4.800 4.229 3.320 4.801 0.001 8 0 "[ . 1 . 2]" 1
65 1 9 GLU QG 1 10 ARG H 0.000 . 6.540 4.585 4.326 4.935 . 0 0 "[ . 1 . 2]" 1
66 1 9 GLU HG2 1 10 ARG H 0.000 . 6.700 5.570 5.098 6.056 . 0 0 "[ . 1 . 2]" 1
67 1 9 GLU HG3 1 10 ARG H 0.000 . 6.700 4.883 4.580 5.231 . 0 0 "[ . 1 . 2]" 1
68 1 10 ARG H 1 10 ARG HB2 0.000 . 3.800 3.273 2.333 3.791 . 0 0 "[ . 1 . 2]" 1
69 1 10 ARG H 1 10 ARG QB 0.000 . 3.600 2.548 2.304 2.884 . 0 0 "[ . 1 . 2]" 1
70 1 10 ARG H 1 10 ARG HB3 0.000 . 3.800 3.037 2.484 3.701 . 0 0 "[ . 1 . 2]" 1
71 1 10 ARG H 1 11 GLN H 0.000 . 3.200 2.255 1.859 2.840 . 0 0 "[ . 1 . 2]" 1
72 1 10 ARG HA 1 11 GLN H 0.000 . 3.600 3.444 3.101 3.611 0.011 5 0 "[ . 1 . 2]" 1
73 1 10 ARG HA 1 13 TYR H 0.000 . 4.500 3.885 3.271 4.531 0.031 16 0 "[ . 1 . 2]" 1
74 1 10 ARG QB 1 11 GLN H 0.000 . 4.010 3.096 2.143 3.672 . 0 0 "[ . 1 . 2]" 1
75 1 10 ARG HB2 1 11 GLN H 0.000 . 4.200 3.481 2.205 4.211 0.011 12 0 "[ . 1 . 2]" 1
76 1 10 ARG HB3 1 11 GLN H 0.000 . 4.200 3.609 2.848 4.231 0.031 10 0 "[ . 1 . 2]" 1
77 1 10 ARG QG 1 11 GLN H 0.000 . 7.500 2.796 1.753 4.570 . 0 0 "[ . 1 . 2]" 1
78 1 11 GLN H 1 12 ARG H 0.000 . 3.300 3.030 2.118 3.374 0.074 18 0 "[ . 1 . 2]" 1
79 1 12 ARG H 1 12 ARG HA 0.000 . 2.900 2.926 2.717 2.966 0.066 18 0 "[ . 1 . 2]" 1
80 1 12 ARG H 1 12 ARG HB2 0.000 . 3.900 2.905 2.423 3.753 . 0 0 "[ . 1 . 2]" 1
81 1 12 ARG H 1 12 ARG QB 0.000 . 3.700 2.566 2.390 3.107 . 0 0 "[ . 1 . 2]" 1
82 1 12 ARG H 1 12 ARG HB3 0.000 . 3.900 3.260 2.459 3.772 . 0 0 "[ . 1 . 2]" 1
83 1 12 ARG H 1 13 TYR H 0.000 . 3.400 2.732 1.703 3.366 . 0 0 "[ . 1 . 2]" 1
84 1 12 ARG HA 1 13 TYR H 0.000 . 3.400 2.792 2.307 3.441 0.041 14 0 "[ . 1 . 2]" 1
85 1 13 TYR H 1 13 TYR QB 0.000 . 3.800 2.615 2.203 3.151 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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