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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551984 |
2lnf   |
18163 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lnf
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 50
_Distance_constraint_stats_list.Viol_count 535
_Distance_constraint_stats_list.Viol_total 5536.542
_Distance_constraint_stats_list.Viol_max 1.726
_Distance_constraint_stats_list.Viol_rms 0.1831
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0692
_Distance_constraint_stats_list.Viol_average_violations_only 0.2587
_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 GLU 1.963 0.092 2 0 "[ . 1 . 2 . 3 . 4]"
1 2 LEU 0.531 0.092 2 0 "[ . 1 . 2 . 3 . 4]"
1 3 TYR 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 4 GLU 1.676 0.075 25 0 "[ . 1 . 2 . 3 . 4]"
1 5 ASN 6.259 0.358 25 0 "[ . 1 . 2 . 3 . 4]"
1 6 LYS 3.610 0.221 14 0 "[ . 1 . 2 . 3 . 4]"
1 7 PRO 104.049 1.726 40 40 [**************************-************+]
1 8 ARG 24.436 1.082 19 1 "[ . 1 . +2 . 3 . 4]"
1 9 ARG 64.683 1.726 40 38 "[**************************-**3* *******+]"
1 10 PRO 56.237 1.304 9 13 "[* .* +- *. *2 .* ** * . ***]"
1 11 TYR 0.946 0.127 17 0 "[ . 1 . 2 . 3 . 4]"
1 12 ILE 2.260 0.339 38 0 "[ . 1 . 2 . 3 . 4]"
1 13 LEU 1.865 0.160 39 0 "[ . 1 . 2 . 3 . 4]"
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 GLU HA 1 2 LEU HG 4.000 . 5.000 4.328 3.608 5.092 0.092 2 0 "[ . 1 . 2 . 3 . 4]" 1
2 1 1 GLU QB 1 4 GLU HA 4.000 . 4.000 4.015 3.575 4.075 0.075 25 0 "[ . 1 . 2 . 3 . 4]" 1
3 1 1 GLU QG 1 2 LEU HA 4.000 . 5.000 4.332 4.060 4.798 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
4 1 2 LEU H 1 2 LEU HA 3.000 . 3.500 2.843 2.839 2.872 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
5 1 2 LEU H 1 2 LEU QD 4.000 . 6.000 2.852 1.806 3.218 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
6 1 2 LEU H 1 2 LEU HG 4.000 . 4.000 2.510 1.920 3.499 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
7 1 2 LEU HA 1 2 LEU QD 4.000 . 4.000 2.281 2.114 2.907 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
8 1 2 LEU HA 1 3 TYR H 4.000 . 5.000 3.540 3.520 3.551 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
9 1 3 TYR HA 1 3 TYR QD 4.000 . 5.000 2.815 2.566 3.388 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
10 1 4 GLU H 1 4 GLU HA 3.000 . 3.500 2.932 2.894 2.955 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
11 1 4 GLU H 1 4 GLU QG 4.000 . 4.000 2.706 1.759 4.052 0.052 10 0 "[ . 1 . 2 . 3 . 4]" 1
12 1 4 GLU HA 1 5 ASN H 4.000 . 4.000 2.233 2.145 2.594 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
13 1 5 ASN H 1 5 ASN HA 3.000 . 3.500 2.946 2.913 2.961 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
14 1 5 ASN H 1 8 ARG QB 4.000 . 4.000 3.890 2.135 4.358 0.358 25 0 "[ . 1 . 2 . 3 . 4]" 1
15 1 5 ASN H 1 8 ARG QG 3.000 . 3.500 3.137 1.874 3.701 0.201 21 0 "[ . 1 . 2 . 3 . 4]" 1
16 1 6 LYS H 1 6 LYS QD 4.000 . 4.000 3.214 1.816 4.156 0.156 1 0 "[ . 1 . 2 . 3 . 4]" 1
17 1 6 LYS H 1 6 LYS QG 4.000 . 6.000 2.736 1.770 4.097 0.030 30 0 "[ . 1 . 2 . 3 . 4]" 1
18 1 6 LYS HA 1 6 LYS QD 3.000 . 3.500 2.869 2.113 3.721 0.221 14 0 "[ . 1 . 2 . 3 . 4]" 1
19 1 6 LYS HA 1 7 PRO QD 4.000 . 4.000 3.435 3.245 3.488 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
20 1 6 LYS QB 1 7 PRO QD 4.000 . 5.000 2.583 1.917 3.706 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
21 1 6 LYS QD 1 7 PRO QD 4.000 . 5.000 4.001 2.288 5.013 0.013 17 0 "[ . 1 . 2 . 3 . 4]" 1
22 1 7 PRO HA 1 7 PRO QG 3.000 . 3.500 3.511 2.836 3.547 0.047 25 0 "[ . 1 . 2 . 3 . 4]" 1
23 1 7 PRO HA 1 10 PRO QG 3.000 . 3.500 2.801 2.045 3.594 0.094 30 0 "[ . 1 . 2 . 3 . 4]" 1
24 1 7 PRO QB 1 9 ARG QB 4.000 . 6.000 6.582 6.087 7.220 1.220 26 26 "[******** * ***** 2 ****+- *3 *** **4]" 1
25 1 7 PRO QB 1 10 PRO QB 4.000 . 4.000 4.373 4.130 4.894 0.894 19 3 "[ . 1 . +2 . * - . 4]" 1
26 1 7 PRO QD 1 9 ARG HA 4.000 . 5.000 5.862 5.289 6.726 1.726 40 38 "[********************-********3* *******+]" 1
27 1 7 PRO QD 1 10 PRO QD 3.000 . 3.500 4.013 3.883 4.804 1.304 9 10 "[* .* +- *. 2 .* *3 . ***]" 1
28 1 7 PRO QD 1 10 PRO QG 4.000 . 5.000 5.232 4.708 5.366 0.366 30 0 "[ . 1 . 2 . 3 . 4]" 1
29 1 8 ARG H 1 8 ARG QG 3.000 . 3.500 2.973 1.985 3.982 0.482 24 0 "[ . 1 . 2 . 3 . 4]" 1
30 1 8 ARG H 1 10 PRO HA 4.000 . 5.000 5.200 5.105 6.082 1.082 19 1 "[ . 1 . +2 . 3 . 4]" 1
31 1 8 ARG HA 1 9 ARG QG 4.000 . 5.000 4.892 4.532 5.135 0.135 1 0 "[ . 1 . 2 . 3 . 4]" 1
32 1 8 ARG QB 1 9 ARG QD 4.000 . 5.000 4.736 2.793 5.420 0.420 31 0 "[ . 1 . 2 . 3 . 4]" 1
33 1 8 ARG QD 1 9 ARG QB 4.000 . 4.000 4.019 3.739 4.262 0.262 31 0 "[ . 1 . 2 . 3 . 4]" 1
34 1 8 ARG QG 1 9 ARG QD 4.000 . 4.000 3.355 2.621 4.167 0.167 24 0 "[ . 1 . 2 . 3 . 4]" 1
35 1 9 ARG H 1 9 ARG QG 4.000 . 5.000 3.327 1.870 3.669 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
36 1 9 ARG HA 1 9 ARG QG 3.000 . 3.500 2.408 2.179 3.288 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
37 1 9 ARG HA 1 10 PRO QD 4.000 . 4.000 2.468 2.275 3.427 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
38 1 10 PRO QB 1 13 LEU HG 4.000 . 5.000 4.476 3.566 5.160 0.160 39 0 "[ . 1 . 2 . 3 . 4]" 1
39 1 10 PRO QD 1 12 ILE HB 4.000 . 5.000 4.969 4.281 5.339 0.339 38 0 "[ . 1 . 2 . 3 . 4]" 1
40 1 11 TYR HA 1 11 TYR QD 4.000 . 5.000 2.845 2.499 3.704 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
41 1 11 TYR HA 1 12 ILE H 3.000 . 3.500 3.286 2.794 3.469 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
42 1 11 TYR HA 1 13 LEU QB 4.000 . 5.000 4.906 4.139 5.127 0.127 17 0 "[ . 1 . 2 . 3 . 4]" 1
43 1 11 TYR QB 1 12 ILE H 4.000 . 6.000 3.367 2.793 3.882 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
44 1 12 ILE H 1 12 ILE HB 4.000 . 4.000 2.492 2.285 3.454 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
45 1 12 ILE H 1 12 ILE QG 4.000 . 5.000 2.206 1.899 3.117 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
46 1 12 ILE HA 1 12 ILE HB 3.000 . 3.500 2.951 2.449 3.034 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
47 1 12 ILE HB 1 13 LEU H 4.000 . 6.000 2.923 2.458 4.563 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
48 1 12 ILE QG 1 13 LEU QB 4.000 . 5.000 4.269 3.390 4.899 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
49 1 13 LEU H 1 13 LEU QD 4.000 . 5.000 2.940 1.723 3.504 0.077 6 0 "[ . 1 . 2 . 3 . 4]" 1
50 1 13 LEU HA 1 13 LEU QD 4.000 . 5.000 2.196 1.974 3.446 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
stop_
save_
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