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 |
|
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607968 |
5lfh   |
34017 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5lfh
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 70
_Distance_constraint_stats_list.Viol_count 93
_Distance_constraint_stats_list.Viol_total 283.566
_Distance_constraint_stats_list.Viol_max 0.710
_Distance_constraint_stats_list.Viol_rms 0.1284
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0405
_Distance_constraint_stats_list.Viol_average_violations_only 0.3049
_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 11.818 0.710 10 10 [****-****+]
1 3 ALA 13.948 0.710 10 10 [****-****+]
1 5 ARG 9.735 0.610 4 5 "[***+. -]"
1 6 PHE 5.280 0.503 10 1 "[ . +]"
1 7 PHE 1.004 0.172 4 0 "[ . 1]"
1 8 CYS 4.348 0.406 8 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 2 ARG H 1 2 ARG QB . . 2.720 2.575 2.315 2.834 0.114 1 0 "[ . 1]" 1
2 1 2 ARG H 1 2 ARG QG . . 4.860 3.929 3.179 4.369 . 0 0 "[ . 1]" 1
3 1 2 ARG H 1 3 ALA H . . 3.240 3.795 3.626 3.915 0.675 3 6 "[*-+*** 1]" 1
4 1 2 ARG HA 1 2 ARG HE . . 5.500 3.515 2.173 5.239 . 0 0 "[ . 1]" 1
5 1 2 ARG HA 1 3 ALA H . . 2.740 3.334 3.239 3.450 0.710 10 9 "[** *-****+]" 1
6 1 2 ARG QB 1 2 ARG HE . . 3.690 2.898 2.298 3.211 . 0 0 "[ . 1]" 1
7 1 2 ARG QB 1 3 ALA H . . 3.030 2.187 1.896 2.417 . 0 0 "[ . 1]" 1
8 1 2 ARG QB 1 6 PHE QB . . 6.380 5.838 5.219 6.468 0.088 9 0 "[ . 1]" 1
9 1 2 ARG QB 1 6 PHE QD . . 7.620 4.786 4.102 5.609 . 0 0 "[ . 1]" 1
10 1 2 ARG QD 1 3 ALA H . . 6.380 4.143 3.969 4.407 . 0 0 "[ . 1]" 1
11 1 2 ARG QG 1 3 ALA H . . 6.380 2.826 1.957 4.117 . 0 0 "[ . 1]" 1
12 1 2 ARG QG 1 6 PHE QD . . 8.500 5.169 4.396 7.084 . 0 0 "[ . 1]" 1
13 1 3 ALA H 1 3 ALA HA . . 2.800 3.046 3.025 3.065 0.265 2 0 "[ . 1]" 1
14 1 3 ALA MB 1 7 PHE QD . . 8.650 6.110 5.307 6.562 . 0 0 "[ . 1]" 1
15 1 3 ALA MB 1 7 PHE QE . . 8.650 6.462 5.871 6.808 . 0 0 "[ . 1]" 1
16 1 5 ARG H 1 5 ARG HB2 . . 3.080 2.340 2.238 2.423 . 0 0 "[ . 1]" 1
17 1 5 ARG H 1 5 ARG QB . . 2.630 2.305 2.210 2.392 . 0 0 "[ . 1]" 1
18 1 5 ARG H 1 5 ARG HB3 . . 3.080 3.490 3.243 3.690 0.610 4 4 "[*-*+. 1]" 1
19 1 5 ARG H 1 5 ARG HE . . 5.500 5.243 4.817 5.427 . 0 0 "[ . 1]" 1
20 1 5 ARG H 1 6 PHE H . . 2.960 2.513 2.432 2.572 . 0 0 "[ . 1]" 1
21 1 5 ARG H 1 6 PHE QD . . 7.620 4.473 4.245 4.695 . 0 0 "[ . 1]" 1
22 1 5 ARG HA 1 5 ARG HE . . 5.500 4.418 3.250 5.057 . 0 0 "[ . 1]" 1
23 1 5 ARG HA 1 6 PHE H . . 3.080 3.457 3.326 3.583 0.503 10 1 "[ . +]" 1
24 1 5 ARG HA 1 6 PHE QB . . 6.000 5.527 5.344 5.657 . 0 0 "[ . 1]" 1
25 1 5 ARG HA 1 6 PHE QD . . 7.620 5.212 4.940 5.406 . 0 0 "[ . 1]" 1
26 1 5 ARG HA 1 6 PHE QE . . 7.620 5.844 5.713 5.969 . 0 0 "[ . 1]" 1
27 1 5 ARG HA 1 7 PHE H . . 5.500 5.402 4.386 5.582 0.082 9 0 "[ . 1]" 1
28 1 5 ARG QB 1 5 ARG HE . . 3.900 3.174 2.501 3.951 0.051 4 0 "[ . 1]" 1
29 1 5 ARG HB2 1 6 PHE H . . 3.420 3.202 2.685 3.618 0.198 5 0 "[ . 1]" 1
30 1 5 ARG HB2 1 6 PHE QB . . 6.380 4.984 4.589 5.429 . 0 0 "[ . 1]" 1
31 1 5 ARG HB2 1 6 PHE QD . . 7.500 3.743 3.124 4.372 . 0 0 "[ . 1]" 1
32 1 5 ARG HB2 1 6 PHE QE . . 7.620 3.673 3.285 4.445 . 0 0 "[ . 1]" 1
33 1 5 ARG HB2 1 6 PHE HZ . . 5.500 4.745 4.179 5.665 0.165 10 0 "[ . 1]" 1
34 1 5 ARG HB3 1 6 PHE H . . 3.420 3.315 2.645 3.607 0.187 7 0 "[ . 1]" 1
35 1 5 ARG HB3 1 6 PHE QB . . 6.380 4.433 4.143 4.755 . 0 0 "[ . 1]" 1
36 1 5 ARG HB3 1 6 PHE QD . . 7.500 3.262 2.665 3.856 . 0 0 "[ . 1]" 1
37 1 5 ARG HB3 1 6 PHE QE . . 7.620 3.476 3.238 3.798 . 0 0 "[ . 1]" 1
38 1 5 ARG HB3 1 6 PHE HZ . . 5.500 4.578 4.237 4.985 . 0 0 "[ . 1]" 1
39 1 5 ARG QD 1 6 PHE H . . 6.380 5.214 4.759 5.717 . 0 0 "[ . 1]" 1
40 1 5 ARG QD 1 6 PHE QB . . 7.250 5.826 5.641 5.921 . 0 0 "[ . 1]" 1
41 1 5 ARG QD 1 6 PHE QD . . 8.500 4.350 4.057 4.600 . 0 0 "[ . 1]" 1
42 1 5 ARG QD 1 6 PHE QE . . 8.500 3.605 3.352 3.885 . 0 0 "[ . 1]" 1
43 1 5 ARG QD 1 6 PHE HZ . . 6.380 4.691 3.282 5.596 . 0 0 "[ . 1]" 1
44 1 5 ARG QG 1 6 PHE H . . 6.380 4.491 4.326 4.671 . 0 0 "[ . 1]" 1
45 1 5 ARG QG 1 6 PHE QB . . 7.250 5.899 5.589 6.080 . 0 0 "[ . 1]" 1
46 1 5 ARG QG 1 6 PHE QD . . 8.500 4.988 4.716 5.264 . 0 0 "[ . 1]" 1
47 1 5 ARG QG 1 6 PHE QE . . 8.500 4.886 4.612 5.104 . 0 0 "[ . 1]" 1
48 1 5 ARG QG 1 6 PHE HZ . . 6.380 5.821 4.988 6.246 . 0 0 "[ . 1]" 1
49 1 6 PHE H 1 7 PHE H . . 3.360 2.361 2.265 2.534 . 0 0 "[ . 1]" 1
50 1 6 PHE H 1 7 PHE QD . . 7.620 4.566 3.739 4.942 . 0 0 "[ . 1]" 1
51 1 6 PHE H 1 7 PHE QE . . 7.620 5.487 4.631 6.021 . 0 0 "[ . 1]" 1
52 1 6 PHE HA 1 7 PHE QE . . 7.620 6.153 5.704 6.349 . 0 0 "[ . 1]" 1
53 1 6 PHE QB 1 7 PHE H . . 4.360 2.907 2.445 3.522 . 0 0 "[ . 1]" 1
54 1 6 PHE QB 1 7 PHE HB2 . . 6.380 5.107 4.790 5.433 . 0 0 "[ . 1]" 1
55 1 6 PHE QB 1 7 PHE HB3 . . 6.380 5.501 5.202 5.806 . 0 0 "[ . 1]" 1
56 1 6 PHE QB 1 7 PHE QD . . 8.280 3.568 3.164 3.856 . 0 0 "[ . 1]" 1
57 1 6 PHE QB 1 7 PHE QE . . 8.500 3.666 3.143 4.060 . 0 0 "[ . 1]" 1
58 1 6 PHE QD 1 7 PHE H . . 7.620 3.234 2.149 4.795 . 0 0 "[ . 1]" 1
59 1 6 PHE QD 1 7 PHE QB . . 7.300 4.888 3.760 5.970 . 0 0 "[ . 1]" 1
60 1 7 PHE H 1 7 PHE HB2 . . 4.010 2.783 2.744 2.969 . 0 0 "[ . 1]" 1
61 1 7 PHE H 1 7 PHE QB . . 3.360 2.710 2.674 2.894 . 0 0 "[ . 1]" 1
62 1 7 PHE H 1 7 PHE HB3 . . 4.010 3.726 3.668 4.005 . 0 0 "[ . 1]" 1
63 1 7 PHE H 1 8 CYS H . . 3.330 3.148 2.748 3.234 . 0 0 "[ . 1]" 1
64 1 7 PHE HA 1 8 CYS H . . 2.960 3.009 2.794 3.132 0.172 4 0 "[ . 1]" 1
65 1 7 PHE QB 1 8 CYS H . . 4.000 3.829 3.741 3.944 . 0 0 "[ . 1]" 1
66 1 7 PHE QD 1 8 CYS H . . 7.620 4.928 4.866 5.068 . 0 0 "[ . 1]" 1
67 1 7 PHE QE 1 8 CYS H . . 7.620 6.732 6.620 6.777 . 0 0 "[ . 1]" 1
68 1 8 CYS H 1 8 CYS HB2 . . 3.330 2.542 2.471 2.580 . 0 0 "[ . 1]" 1
69 1 8 CYS H 1 8 CYS QB . . 2.870 2.500 2.435 2.536 . 0 0 "[ . 1]" 1
70 1 8 CYS H 1 8 CYS HB3 . . 3.330 3.699 3.560 3.736 0.406 8 0 "[ . 1]" 1
stop_
save_
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