NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
385376 |
1l1k   |
5293 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1l1k
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 57
_Distance_constraint_stats_list.Viol_count 186
_Distance_constraint_stats_list.Viol_total 309.510
_Distance_constraint_stats_list.Viol_max 0.412
_Distance_constraint_stats_list.Viol_rms 0.0992
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0543
_Distance_constraint_stats_list.Viol_average_violations_only 0.1664
_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 LYS 0.000 0.000 . 0 "[ . 1]"
1 2 LYS 0.000 0.000 . 0 "[ . 1]"
1 3 ALA 0.000 0.000 . 0 "[ . 1]"
1 4 VAL 0.160 0.046 4 0 "[ . 1]"
1 5 ILE 7.155 0.412 7 0 "[ . 1]"
1 6 ASN 10.185 0.412 7 0 "[ . 1]"
1 7 GLY 1.720 0.179 9 0 "[ . 1]"
1 8 GLU 0.000 0.000 . 0 "[ . 1]"
1 9 GLN 5.054 0.193 4 0 "[ . 1]"
1 10 ILE 4.801 0.181 10 0 "[ . 1]"
1 11 ARG 0.000 0.000 . 0 "[ . 1]"
1 12 SER 2.147 0.181 10 0 "[ . 1]"
1 15 ASP 2.513 0.136 2 0 "[ . 1]"
1 16 LEU 4.490 0.215 2 0 "[ . 1]"
1 17 HIS 6.823 0.342 3 0 "[ . 1]"
1 18 GLN 11.141 0.342 3 0 "[ . 1]"
1 19 THR 0.000 0.000 . 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 1 LYS HA 1 2 LYS H . . 2.800 2.337 2.179 2.556 . 0 0 "[ . 1]" 1
2 1 2 LYS HA 1 3 ALA H . . 2.460 2.335 2.184 2.459 . 0 0 "[ . 1]" 1
3 1 2 LYS QB 1 3 ALA H . . 4.980 3.488 2.635 4.085 . 0 0 "[ . 1]" 1
4 1 3 ALA HA 1 4 VAL H . . 2.590 2.454 2.205 2.588 . 0 0 "[ . 1]" 1
5 1 3 ALA MB 1 4 VAL H . . 4.820 2.671 2.260 3.712 . 0 0 "[ . 1]" 1
6 1 4 VAL H 1 4 VAL HB . . 3.170 2.666 2.457 3.065 . 0 0 "[ . 1]" 1
7 1 4 VAL H 1 4 VAL MG1 . . 4.540 2.920 1.919 3.855 . 0 0 "[ . 1]" 1
8 1 4 VAL HA 1 5 ILE H . . 2.590 2.461 2.327 2.599 0.009 8 0 "[ . 1]" 1
9 1 4 VAL HB 1 5 ILE H . . 3.790 3.754 3.587 3.836 0.046 4 0 "[ . 1]" 1
10 1 5 ILE H 1 5 ILE HB . . 3.170 3.106 3.088 3.131 . 0 0 "[ . 1]" 1
11 1 5 ILE H 1 5 ILE HG12 . . 4.600 4.064 3.741 4.280 . 0 0 "[ . 1]" 1
12 1 5 ILE H 1 5 ILE HG13 . . 4.600 3.127 2.714 3.403 . 0 0 "[ . 1]" 1
13 1 5 ILE H 1 5 ILE MG . . 4.670 4.005 3.994 4.020 . 0 0 "[ . 1]" 1
14 1 5 ILE H 1 6 ASN H . . 3.760 4.163 4.151 4.172 0.412 7 0 "[ . 1]" 1
15 1 5 ILE HA 1 6 ASN H . . 2.550 2.194 2.190 2.198 . 0 0 "[ . 1]" 1
16 1 5 ILE HB 1 6 ASN H . . 3.730 4.026 4.014 4.034 0.304 6 0 "[ . 1]" 1
17 1 5 ILE MG 1 6 ASN H . . 4.700 2.670 2.536 2.807 . 0 0 "[ . 1]" 1
18 1 5 ILE MG 1 7 GLY H . . 5.940 4.855 4.782 4.924 . 0 0 "[ . 1]" 1
19 1 6 ASN H 1 6 ASN HA . . 3.080 2.917 2.916 2.917 . 0 0 "[ . 1]" 1
20 1 6 ASN H 1 6 ASN HB3 . . 3.110 3.257 3.250 3.262 0.152 9 0 "[ . 1]" 1
21 1 6 ASN HA 1 7 GLY H . . 2.740 2.274 2.272 2.278 . 0 0 "[ . 1]" 1
22 1 6 ASN HB3 1 7 GLY H . . 3.450 3.622 3.612 3.629 0.179 9 0 "[ . 1]" 1
23 1 7 GLY H 1 8 GLU H . . 3.390 3.075 2.530 3.377 . 0 0 "[ . 1]" 1
24 1 7 GLY QA 1 8 GLU H . . 3.960 2.394 2.232 2.612 . 0 0 "[ . 1]" 1
25 1 8 GLU H 1 8 GLU HA . . 3.140 2.895 2.858 2.919 . 0 0 "[ . 1]" 1
26 1 8 GLU H 1 8 GLU HB2 . . 3.140 2.611 2.339 3.062 . 0 0 "[ . 1]" 1
27 1 8 GLU H 1 8 GLU HB3 . . 2.930 2.767 2.456 2.929 . 0 0 "[ . 1]" 1
28 1 9 GLN H 1 9 GLN HA . . 2.590 2.782 2.781 2.783 0.193 4 0 "[ . 1]" 1
29 1 9 GLN H 1 9 GLN HB3 . . 2.900 3.040 3.039 3.048 0.148 10 0 "[ . 1]" 1
30 1 9 GLN H 1 10 ILE H . . 3.890 3.973 3.971 3.989 0.099 10 0 "[ . 1]" 1
31 1 9 GLN H 1 10 ILE MG . . 6.220 4.305 4.214 4.424 . 0 0 "[ . 1]" 1
32 1 9 GLN HA 1 10 ILE H . . 2.930 2.215 2.214 2.220 . 0 0 "[ . 1]" 1
33 1 9 GLN HB2 1 10 ILE H . . 3.950 4.040 4.036 4.069 0.119 10 0 "[ . 1]" 1
34 1 9 GLN QG 1 10 ILE H . . 6.380 2.805 2.677 3.353 . 0 0 "[ . 1]" 1
35 1 10 ILE H 1 10 ILE HB . . 3.240 3.332 3.297 3.368 0.128 4 0 "[ . 1]" 1
36 1 10 ILE H 1 10 ILE HG12 . . 4.600 2.534 2.106 3.391 . 0 0 "[ . 1]" 1
37 1 10 ILE H 1 10 ILE HG13 . . 4.760 1.992 1.957 2.048 . 0 0 "[ . 1]" 1
38 1 10 ILE HA 1 12 SER H . . 3.110 3.278 3.272 3.291 0.181 10 0 "[ . 1]" 1
39 1 10 ILE HB 1 12 SER H . . 3.700 3.747 3.726 3.751 0.051 8 0 "[ . 1]" 1
40 1 10 ILE MG 1 11 ARG H . . 6.220 4.262 4.192 4.296 . 0 0 "[ . 1]" 1
41 1 10 ILE MG 1 12 SER H . . 5.410 3.889 3.763 4.013 . 0 0 "[ . 1]" 1
42 1 11 ARG H 1 11 ARG QD . . 5.540 4.435 4.081 4.824 . 0 0 "[ . 1]" 1
43 1 12 SER H 1 12 SER HB3 . . 3.170 2.934 2.599 3.112 . 0 0 "[ . 1]" 1
44 1 15 ASP H 1 16 LEU H . . 4.040 2.465 2.004 2.714 . 0 0 "[ . 1]" 1
45 1 15 ASP HA 1 16 LEU H . . 3.520 3.094 3.092 3.101 . 0 0 "[ . 1]" 1
46 1 15 ASP HA 1 18 GLN H . . 3.140 3.182 3.180 3.183 0.043 5 0 "[ . 1]" 1
47 1 15 ASP HB3 1 16 LEU H . . 4.010 4.144 4.143 4.146 0.136 2 0 "[ . 1]" 1
48 1 15 ASP HB3 1 18 GLN H . . 3.330 3.405 3.405 3.407 0.077 2 0 "[ . 1]" 1
49 1 16 LEU H 1 17 HIS H . . 4.000 3.127 3.126 3.129 . 0 0 "[ . 1]" 1
50 1 16 LEU H 1 18 GLN H . . 3.760 3.974 3.973 3.975 0.215 2 0 "[ . 1]" 1
51 1 16 LEU HA 1 18 GLN H . . 3.920 4.021 4.019 4.022 0.102 10 0 "[ . 1]" 1
52 1 16 LEU QB 1 17 HIS H . . 4.000 2.409 2.303 2.508 . 0 0 "[ . 1]" 1
53 1 16 LEU QB 1 18 GLN H . . 5.510 4.346 4.336 4.390 . 0 0 "[ . 1]" 1
54 1 17 HIS HB2 1 18 GLN H . . 4.000 4.341 4.341 4.342 0.342 3 0 "[ . 1]" 1
55 1 17 HIS HB3 1 18 GLN H . . 4.000 4.341 4.340 4.342 0.342 9 0 "[ . 1]" 1
56 1 18 GLN H 1 18 GLN HB3 . . 3.580 3.400 3.211 3.510 . 0 0 "[ . 1]" 1
57 1 18 GLN HB3 1 19 THR H . . 4.290 3.197 2.628 3.968 . 0 0 "[ . 1]" 1
stop_
save_
Contact the webmaster for help, if required. Sunday, June 23, 2024 8:10:36 PM GMT (wattos1)