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 |
|
|
649534 |
6vy8   |
30729 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6vy8
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 49
_Distance_constraint_stats_list.Viol_count 102
_Distance_constraint_stats_list.Viol_total 102.652
_Distance_constraint_stats_list.Viol_max 0.155
_Distance_constraint_stats_list.Viol_rms 0.0201
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0052
_Distance_constraint_stats_list.Viol_average_violations_only 0.0503
_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 2 ARG 0.019 0.019 14 0 "[ . 1 . 2]"
1 4 THR 0.748 0.118 19 0 "[ . 1 . 2]"
1 5 LYS 2.982 0.154 11 0 "[ . 1 . 2]"
1 6 SER 1.624 0.153 19 0 "[ . 1 . 2]"
1 7 ILE 1.358 0.154 11 0 "[ . 1 . 2]"
1 8 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 PRO 0.252 0.054 3 0 "[ . 1 . 2]"
1 10 ILE 0.564 0.155 1 0 "[ . 1 . 2]"
1 12 PHE 0.174 0.050 16 0 "[ . 1 . 2]"
1 13 PRO 0.630 0.099 19 0 "[ . 1 . 2]"
1 14 ASP 0.631 0.099 19 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 10 ILE H 1 10 ILE HB 2.580 . 3.360 2.782 2.483 3.515 0.155 1 0 "[ . 1 . 2]" 1
2 1 13 PRO HA 1 14 ASP H 2.565 . 3.330 3.350 3.234 3.429 0.099 19 0 "[ . 1 . 2]" 1
3 1 4 THR HA 1 5 LYS H 2.145 . 2.490 2.219 2.083 2.325 . 0 0 "[ . 1 . 2]" 1
4 1 4 THR HB 1 5 LYS H 2.875 . 3.950 3.690 2.728 4.068 0.118 19 0 "[ . 1 . 2]" 1
5 1 5 LYS H 1 5 LYS HB2 2.765 . 3.730 2.688 2.315 3.618 . 0 0 "[ . 1 . 2]" 1
6 1 5 LYS H 1 5 LYS HB3 2.765 . 3.730 3.450 2.632 3.723 . 0 0 "[ . 1 . 2]" 1
7 1 6 SER H 1 6 SER HA 2.365 . 2.930 2.882 2.847 2.935 0.005 8 0 "[ . 1 . 2]" 1
8 1 6 SER H 1 6 SER HB2 2.920 . 4.040 2.629 2.402 3.435 . 0 0 "[ . 1 . 2]" 1
9 1 6 SER H 1 6 SER HB3 2.920 . 4.040 3.171 2.342 3.865 . 0 0 "[ . 1 . 2]" 1
10 1 5 LYS HA 1 6 SER H 2.455 . 3.110 2.944 2.096 3.224 0.114 13 0 "[ . 1 . 2]" 1
11 1 6 SER HA 1 7 ILE H 2.365 . 2.930 2.288 2.051 2.782 . 0 0 "[ . 1 . 2]" 1
12 1 7 ILE HA 1 8 PRO HA 2.470 . 3.140 2.232 1.934 2.434 . 0 0 "[ . 1 . 2]" 1
13 1 5 LYS H 1 6 SER H 2.720 . 3.640 2.665 2.144 3.657 0.017 5 0 "[ . 1 . 2]" 1
14 1 12 PHE HB2 1 14 ASP H 2.720 . 3.640 3.333 2.846 3.668 0.028 16 0 "[ . 1 . 2]" 1
15 1 12 PHE HB3 1 14 ASP H 2.720 . 3.640 2.732 2.433 3.161 . 0 0 "[ . 1 . 2]" 1
16 1 9 PRO HA 1 10 ILE H 2.160 . 2.520 2.118 2.057 2.256 . 0 0 "[ . 1 . 2]" 1
17 1 4 THR HB 1 6 SER H 2.875 . 3.950 3.413 2.233 3.989 0.039 20 0 "[ . 1 . 2]" 1
18 1 9 PRO HB3 1 10 ILE H 2.955 . 4.110 4.011 3.665 4.164 0.054 3 0 "[ . 1 . 2]" 1
19 1 9 PRO HB2 1 10 ILE H 2.955 . 4.110 3.510 2.826 3.824 . 0 0 "[ . 1 . 2]" 1
20 1 8 PRO HA 1 9 PRO HD2 2.455 . 3.110 2.433 2.280 2.623 . 0 0 "[ . 1 . 2]" 1
21 1 8 PRO HA 1 9 PRO HD3 2.455 . 3.110 2.210 2.010 2.364 . 0 0 "[ . 1 . 2]" 1
22 1 10 ILE H 1 10 ILE MG 3.940 . 6.080 3.399 2.027 3.853 . 0 0 "[ . 1 . 2]" 1
23 1 7 ILE H 1 7 ILE MG 3.895 . 5.990 2.632 2.233 3.125 . 0 0 "[ . 1 . 2]" 1
24 1 4 THR MG 1 5 LYS H 3.695 . 5.590 3.132 2.391 3.758 . 0 0 "[ . 1 . 2]" 1
25 1 5 LYS H 1 7 ILE MG 4.160 . 6.520 6.457 6.155 6.674 0.154 11 0 "[ . 1 . 2]" 1
26 1 4 THR MG 1 6 SER H 3.820 . 5.840 2.916 1.784 4.657 0.016 3 0 "[ . 1 . 2]" 1
27 1 10 ILE MG 1 12 PHE QD 4.665 . 7.530 3.714 2.963 5.603 . 0 0 "[ . 1 . 2]" 1
28 1 7 ILE MG 1 8 PRO HA 3.120 . 4.440 3.256 2.958 3.605 . 0 0 "[ . 1 . 2]" 1
29 1 7 ILE HA 1 7 ILE MG 2.980 . 4.160 2.329 2.284 2.389 . 0 0 "[ . 1 . 2]" 1
30 1 7 ILE HG13 1 7 ILE MG 2.610 . 3.420 3.214 3.205 3.230 . 0 0 "[ . 1 . 2]" 1
31 1 7 ILE HG12 1 7 ILE MG 2.610 . 3.420 2.398 2.367 2.422 . 0 0 "[ . 1 . 2]" 1
32 1 2 ARG HA 1 2 ARG QG 2.735 . 3.670 2.828 2.336 3.378 . 0 0 "[ . 1 . 2]" 1
33 1 2 ARG QB 1 2 ARG HE 3.195 . 4.590 2.586 1.781 3.966 0.019 14 0 "[ . 1 . 2]" 1
34 1 2 ARG QB 1 12 PHE QD 4.145 . 6.490 3.430 2.142 5.828 . 0 0 "[ . 1 . 2]" 1
35 1 4 THR MG 1 6 SER QB 3.410 . 5.020 3.000 2.172 5.032 0.012 9 0 "[ . 1 . 2]" 1
36 1 5 LYS H 1 5 LYS QB 2.350 . 2.900 2.475 2.282 2.900 . 0 0 "[ . 1 . 2]" 1
37 1 5 LYS H 1 5 LYS QG 3.425 . 5.050 2.657 1.830 3.961 . 0 0 "[ . 1 . 2]" 1
38 1 5 LYS H 1 5 LYS QD 2.575 . 3.350 3.070 2.104 3.478 0.128 19 0 "[ . 1 . 2]" 1
39 1 6 SER H 1 6 SER QB 2.575 . 3.350 2.439 2.178 2.782 . 0 0 "[ . 1 . 2]" 1
40 1 6 SER QB 1 7 ILE H 2.620 . 3.440 3.177 2.108 3.593 0.153 19 0 "[ . 1 . 2]" 1
41 1 7 ILE H 1 7 ILE QG 3.060 . 4.320 2.108 2.006 2.316 . 0 0 "[ . 1 . 2]" 1
42 1 8 PRO HA 1 9 PRO QD 2.240 . 2.680 2.045 1.949 2.119 . 0 0 "[ . 1 . 2]" 1
43 1 10 ILE H 1 10 ILE QG 3.290 . 4.780 2.896 1.872 4.163 . 0 0 "[ . 1 . 2]" 1
44 1 12 PHE HA 1 13 PRO QD 2.265 . 2.730 2.008 1.898 2.158 . 0 0 "[ . 1 . 2]" 1
45 1 12 PHE QB 1 13 PRO QD 2.425 . 3.050 2.650 2.134 3.100 0.050 16 0 "[ . 1 . 2]" 1
46 1 12 PHE QB 1 14 ASP H 2.485 . 3.170 2.607 2.320 2.964 . 0 0 "[ . 1 . 2]" 1
47 1 12 PHE QD 1 13 PRO QD 4.285 . 6.770 3.302 2.670 3.823 . 0 0 "[ . 1 . 2]" 1
48 1 13 PRO QD 1 14 ASP H 3.235 . 4.670 2.719 2.415 3.103 . 0 0 "[ . 1 . 2]" 1
49 1 14 ASP H 1 14 ASP QB 2.505 . 3.210 2.495 2.175 2.874 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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