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 |
|
|
582161 |
2ru2   |
11543 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ru2
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 45
_Distance_constraint_stats_list.Viol_count 69
_Distance_constraint_stats_list.Viol_total 97.546
_Distance_constraint_stats_list.Viol_max 0.183
_Distance_constraint_stats_list.Viol_rms 0.0224
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0054
_Distance_constraint_stats_list.Viol_average_violations_only 0.0707
_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 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 ILE 1.490 0.143 20 0 "[ . 1 . 2]"
1 4 GLN 2.983 0.183 20 0 "[ . 1 . 2]"
1 5 GLY 2.066 0.183 20 0 "[ . 1 . 2]"
1 6 CYS 0.064 0.020 9 0 "[ . 1 . 2]"
1 7 THR 0.780 0.129 8 0 "[ . 1 . 2]"
1 8 LEU 1.036 0.129 8 0 "[ . 1 . 2]"
1 9 SER 0.160 0.045 8 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 CYS HA 1 2 TYR H 2.575 . 3.350 2.256 2.103 2.553 . 0 0 "[ . 1 . 2]" 1
2 1 1 CYS QB 1 3 ILE H 3.365 . 4.930 3.048 2.358 3.823 . 0 0 "[ . 1 . 2]" 1
3 1 2 TYR H 1 2 TYR QB 2.735 . 3.670 2.390 2.224 2.631 . 0 0 "[ . 1 . 2]" 1
4 1 2 TYR H 1 2 TYR QD 3.225 . 4.650 3.372 2.486 4.259 . 0 0 "[ . 1 . 2]" 1
5 1 2 TYR H 1 3 ILE H 2.945 . 4.090 2.227 1.918 3.338 . 0 0 "[ . 1 . 2]" 1
6 1 2 TYR QB 1 3 ILE H 3.115 . 4.430 2.795 2.258 3.839 . 0 0 "[ . 1 . 2]" 1
7 1 3 ILE H 1 3 ILE HB 2.875 . 3.950 2.813 2.467 3.802 . 0 0 "[ . 1 . 2]" 1
8 1 3 ILE H 1 3 ILE HG12 3.175 . 4.550 3.187 2.002 4.608 0.058 9 0 "[ . 1 . 2]" 1
9 1 3 ILE H 1 3 ILE QG 2.860 . 3.920 2.261 1.980 4.005 0.085 9 0 "[ . 1 . 2]" 1
10 1 3 ILE H 1 3 ILE HG13 3.175 . 4.550 2.537 2.056 4.400 . 0 0 "[ . 1 . 2]" 1
11 1 3 ILE H 1 3 ILE MG 3.275 . 4.750 3.379 2.086 3.844 . 0 0 "[ . 1 . 2]" 1
12 1 3 ILE H 1 4 GLN H 3.305 . 4.810 4.507 4.235 4.656 . 0 0 "[ . 1 . 2]" 1
13 1 3 ILE HA 1 3 ILE MD 2.900 . 4.000 3.865 2.073 4.143 0.143 20 0 "[ . 1 . 2]" 1
14 1 3 ILE HA 1 3 ILE MG 2.660 . 3.520 2.417 2.298 3.245 . 0 0 "[ . 1 . 2]" 1
15 1 3 ILE HB 1 4 GLN H 2.875 . 3.950 3.664 2.542 4.025 0.075 1 0 "[ . 1 . 2]" 1
16 1 3 ILE HB 1 6 CYS HB2 3.560 . 5.320 4.070 2.748 5.090 . 0 0 "[ . 1 . 2]" 1
17 1 3 ILE HB 1 6 CYS QB 3.165 . 4.530 3.746 2.714 4.550 0.020 9 0 "[ . 1 . 2]" 1
18 1 3 ILE HB 1 6 CYS HB3 3.560 . 5.320 4.533 3.496 5.328 0.008 14 0 "[ . 1 . 2]" 1
19 1 3 ILE QG 1 4 GLN H 3.415 . 5.030 4.018 2.048 4.306 . 0 0 "[ . 1 . 2]" 1
20 1 3 ILE MG 1 4 GLN H 2.980 . 4.160 2.840 2.210 3.792 . 0 0 "[ . 1 . 2]" 1
21 1 4 GLN H 1 4 GLN QB 2.500 . 3.200 2.434 2.194 2.687 . 0 0 "[ . 1 . 2]" 1
22 1 4 GLN H 1 4 GLN QG 2.855 . 3.910 2.796 2.113 3.976 0.066 20 0 "[ . 1 . 2]" 1
23 1 4 GLN H 1 5 GLY H 3.390 . 4.980 2.346 2.053 2.669 . 0 0 "[ . 1 . 2]" 1
24 1 4 GLN HA 1 4 GLN QG 2.745 . 3.690 2.691 2.313 3.352 . 0 0 "[ . 1 . 2]" 1
25 1 4 GLN HA 1 5 GLY H 2.465 . 3.130 3.233 3.133 3.313 0.183 20 0 "[ . 1 . 2]" 1
26 1 4 GLN QB 1 5 GLY H 3.385 . 4.970 3.132 2.556 3.625 . 0 0 "[ . 1 . 2]" 1
27 1 4 GLN QG 1 5 GLY H 3.375 . 4.950 3.918 2.517 4.542 . 0 0 "[ . 1 . 2]" 1
28 1 5 GLY H 1 6 CYS H 2.905 . 4.010 3.349 3.041 3.639 . 0 0 "[ . 1 . 2]" 1
29 1 6 CYS H 1 6 CYS HB2 2.735 . 3.670 3.296 2.499 3.581 . 0 0 "[ . 1 . 2]" 1
30 1 6 CYS H 1 6 CYS HB3 2.735 . 3.670 2.953 2.618 3.685 0.015 17 0 "[ . 1 . 2]" 1
31 1 6 CYS HA 1 7 THR H 2.455 . 3.110 2.226 2.120 2.446 . 0 0 "[ . 1 . 2]" 1
32 1 7 THR H 1 7 THR HB 2.965 . 4.130 3.114 2.537 3.758 . 0 0 "[ . 1 . 2]" 1
33 1 7 THR H 1 7 THR MG 2.995 . 4.190 3.101 1.933 3.936 . 0 0 "[ . 1 . 2]" 1
34 1 7 THR HA 1 7 THR MG 2.550 . 3.300 2.420 2.210 3.240 . 0 0 "[ . 1 . 2]" 1
35 1 7 THR HA 1 8 LEU H 2.535 . 3.270 2.194 2.050 2.449 . 0 0 "[ . 1 . 2]" 1
36 1 7 THR HB 1 8 LEU H 2.740 . 3.680 3.569 2.662 3.809 0.129 8 0 "[ . 1 . 2]" 1
37 1 7 THR MG 1 8 LEU H 3.505 . 5.210 3.164 2.253 3.968 . 0 0 "[ . 1 . 2]" 1
38 1 8 LEU H 1 8 LEU QB 2.625 . 3.450 2.447 2.222 2.968 . 0 0 "[ . 1 . 2]" 1
39 1 8 LEU HA 1 8 LEU MD1 2.995 . 4.190 2.924 2.105 3.896 . 0 0 "[ . 1 . 2]" 1
40 1 8 LEU HA 1 8 LEU QD 2.540 . 3.280 2.305 2.044 3.376 0.096 4 0 "[ . 1 . 2]" 1
41 1 8 LEU HA 1 8 LEU MD2 2.995 . 4.190 3.266 2.052 4.093 . 0 0 "[ . 1 . 2]" 1
42 1 8 LEU HA 1 8 LEU HG 3.010 . 4.220 3.102 2.550 3.776 . 0 0 "[ . 1 . 2]" 1
43 1 8 LEU HA 1 9 SER H 2.525 . 3.250 2.166 2.046 2.376 . 0 0 "[ . 1 . 2]" 1
44 1 8 LEU QB 1 9 SER H 3.250 . 4.700 3.443 2.442 3.963 . 0 0 "[ . 1 . 2]" 1
45 1 8 LEU HG 1 9 SER H 3.420 . 5.040 4.199 2.582 5.085 0.045 8 0 "[ . 1 . 2]" 1
stop_
save_
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