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 |
|
|
531622 |
2l99   |
17441 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2l99
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 64
_Distance_constraint_stats_list.Viol_total 53.335
_Distance_constraint_stats_list.Viol_max 0.525
_Distance_constraint_stats_list.Viol_rms 0.0428
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0094
_Distance_constraint_stats_list.Viol_average_violations_only 0.0833
_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 1.038 0.525 3 1 "[ + . 1]"
1 3 LEU 1.058 0.525 3 1 "[ + . 1]"
1 4 LYS 0.021 0.021 7 0 "[ . 1]"
1 5 LEU 0.389 0.134 10 0 "[ . 1]"
1 6 ALA 0.588 0.134 10 0 "[ . 1]"
1 7 LEU 0.270 0.154 5 0 "[ . 1]"
1 8 ALA 0.292 0.129 2 0 "[ . 1]"
1 9 LYS 0.193 0.056 8 0 "[ . 1]"
1 10 PRO 0.448 0.154 5 0 "[ . 1]"
1 11 ALA 0.391 0.129 2 0 "[ . 1]"
1 12 LEU 0.299 0.083 1 0 "[ . 1]"
1 13 LEU 0.083 0.083 1 0 "[ . 1]"
1 14 TRP 1.408 0.403 2 0 "[ . 1]"
1 15 LYS 1.296 0.403 2 0 "[ . 1]"
1 16 ALA 0.000 0.000 . 0 "[ . 1]"
1 17 LEU 0.889 0.210 4 0 "[ . 1]"
1 18 ALA 0.830 0.210 4 0 "[ . 1]"
1 19 LEU 0.023 0.023 7 0 "[ . 1]"
1 20 LYS 0.000 0.000 . 0 "[ . 1]"
1 22 LYS 0.023 0.023 7 0 "[ . 1]"
1 23 LYS 0.564 0.123 7 0 "[ . 1]"
1 24 ALA 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 H1 1 1 LYS HA 3.096 . 4.294 2.623 2.345 2.967 . 0 0 "[ . 1]" 1
2 1 1 LYS H1 1 3 LEU H 3.844 . 5.691 5.298 3.296 6.216 0.525 3 1 "[ + . 1]" 1
3 1 3 LEU H 1 3 LEU HA 2.605 . 3.453 2.698 2.250 2.937 . 0 0 "[ . 1]" 1
4 1 3 LEU H 1 4 LYS H 3.498 . 5.028 3.599 2.623 4.355 . 0 0 "[ . 1]" 1
5 1 3 LEU HA 1 4 LYS H 2.605 . 3.453 2.504 2.094 3.474 0.021 7 0 "[ . 1]" 1
6 1 4 LYS H 1 4 LYS HA 2.678 . 3.574 2.831 2.253 2.943 . 0 0 "[ . 1]" 1
7 1 4 LYS H 1 5 LEU H 3.072 . 4.252 2.846 2.479 4.131 . 0 0 "[ . 1]" 1
8 1 5 LEU H 1 5 LEU HA 2.590 . 3.428 2.823 2.266 2.950 . 0 0 "[ . 1]" 1
9 1 5 LEU H 1 6 ALA H 2.951 . 4.040 2.827 1.951 3.694 . 0 0 "[ . 1]" 1
10 1 5 LEU HA 1 6 ALA H 2.442 . 3.188 2.862 2.152 3.322 0.134 10 0 "[ . 1]" 1
11 1 6 ALA H 1 6 ALA HA 2.489 . 3.263 2.878 2.818 2.953 . 0 0 "[ . 1]" 1
12 1 6 ALA H 1 7 LEU H 2.065 . 2.598 2.356 1.679 2.603 0.005 7 0 "[ . 1]" 1
13 1 6 ALA HA 1 9 LYS H 2.884 . 3.924 3.885 3.472 3.980 0.056 8 0 "[ . 1]" 1
14 1 7 LEU H 1 7 LEU HA 2.666 . 3.555 2.906 2.847 2.943 . 0 0 "[ . 1]" 1
15 1 7 LEU H 1 10 PRO HD2 3.448 . 4.934 4.611 4.137 5.088 0.154 5 0 "[ . 1]" 1
16 1 8 ALA H 1 8 ALA HA 2.333 . 3.013 2.765 2.260 2.946 . 0 0 "[ . 1]" 1
17 1 8 ALA H 1 10 PRO HD2 2.907 . 3.963 2.691 1.924 3.555 . 0 0 "[ . 1]" 1
18 1 8 ALA H 1 11 ALA H 2.897 . 3.946 3.871 3.323 4.075 0.129 2 0 "[ . 1]" 1
19 1 9 LYS H 1 9 LYS HA 2.846 . 3.858 2.850 2.772 2.936 . 0 0 "[ . 1]" 1
20 1 9 LYS H 1 10 PRO HD2 2.857 . 3.878 2.424 2.047 2.839 . 0 0 "[ . 1]" 1
21 1 10 PRO HA 1 11 ALA H 2.662 . 3.548 3.416 3.214 3.555 0.007 3 0 "[ . 1]" 1
22 1 10 PRO HA 1 12 LEU H 4.614 . 7.276 4.487 3.650 6.007 . 0 0 "[ . 1]" 1
23 1 10 PRO HD2 1 11 ALA H 2.773 . 3.734 2.524 2.148 3.015 . 0 0 "[ . 1]" 1
24 1 10 PRO HD2 1 12 LEU H 3.202 . 4.484 4.047 2.930 4.565 0.081 3 0 "[ . 1]" 1
25 1 10 PRO HD2 1 13 LEU H 5.496 . 9.271 7.259 5.863 8.544 . 0 0 "[ . 1]" 1
26 1 11 ALA H 1 11 ALA HA 2.730 . 3.662 2.507 2.259 2.929 . 0 0 "[ . 1]" 1
27 1 11 ALA H 1 12 LEU H 2.346 . 3.034 2.688 2.230 3.074 0.040 2 0 "[ . 1]" 1
28 1 11 ALA H 1 14 TRP HA 4.341 . 6.696 6.452 5.134 6.723 0.027 1 0 "[ . 1]" 1
29 1 12 LEU H 1 12 LEU HA 2.420 . 3.152 2.844 2.260 2.948 . 0 0 "[ . 1]" 1
30 1 12 LEU HA 1 13 LEU H 2.361 . 3.058 2.476 2.118 3.141 0.083 1 0 "[ . 1]" 1
31 1 13 LEU H 1 14 TRP H 2.832 . 3.835 2.908 2.677 3.613 . 0 0 "[ . 1]" 1
32 1 14 TRP H 1 15 LYS H 2.550 . 3.363 2.508 1.964 3.315 . 0 0 "[ . 1]" 1
33 1 14 TRP H 1 15 LYS HA 3.352 . 4.756 4.787 4.113 5.159 0.403 2 0 "[ . 1]" 1
34 1 14 TRP HA 1 15 LYS H 3.467 . 4.970 3.279 2.367 3.556 . 0 0 "[ . 1]" 1
35 1 14 TRP HA 1 17 LEU H 3.704 . 5.419 4.088 2.918 5.478 0.059 9 0 "[ . 1]" 1
36 1 15 LYS H 1 15 LYS HA 2.607 . 3.456 2.870 2.790 2.945 . 0 0 "[ . 1]" 1
37 1 15 LYS H 1 16 ALA H 2.571 . 3.398 2.627 2.075 3.269 . 0 0 "[ . 1]" 1
38 1 15 LYS HA 1 16 ALA H 3.057 . 4.225 3.287 2.654 3.546 . 0 0 "[ . 1]" 1
39 1 16 ALA H 1 16 ALA HA 2.339 . 3.023 2.905 2.834 2.951 . 0 0 "[ . 1]" 1
40 1 16 ALA H 1 17 LEU H 2.749 . 3.694 2.497 2.085 3.673 . 0 0 "[ . 1]" 1
41 1 16 ALA H 1 18 ALA H 3.806 . 5.617 4.021 2.777 5.358 . 0 0 "[ . 1]" 1
42 1 16 ALA HA 1 17 LEU H 2.982 . 4.093 3.314 2.477 3.578 . 0 0 "[ . 1]" 1
43 1 17 LEU H 1 17 LEU HA 2.766 . 3.722 2.919 2.893 2.939 . 0 0 "[ . 1]" 1
44 1 17 LEU H 1 18 ALA H 2.690 . 3.595 2.448 2.150 3.377 . 0 0 "[ . 1]" 1
45 1 17 LEU H 1 18 ALA HA 3.332 . 4.719 4.751 4.410 4.929 0.210 4 0 "[ . 1]" 1
46 1 17 LEU HA 1 18 ALA H 3.018 . 4.156 3.199 2.475 3.555 . 0 0 "[ . 1]" 1
47 1 17 LEU HA 1 20 LYS H 3.004 . 4.132 3.534 2.879 4.129 . 0 0 "[ . 1]" 1
48 1 18 ALA H 1 18 ALA HA 2.945 . 4.029 2.844 2.755 2.938 . 0 0 "[ . 1]" 1
49 1 18 ALA H 1 19 LEU H 2.926 . 3.996 2.567 1.995 2.949 . 0 0 "[ . 1]" 1
50 1 18 ALA HA 1 19 LEU H 3.117 . 4.332 3.492 3.385 3.564 . 0 0 "[ . 1]" 1
51 1 19 LEU H 1 19 LEU HA 2.758 . 3.709 2.890 2.795 2.949 . 0 0 "[ . 1]" 1
52 1 19 LEU H 1 20 LYS H 2.969 . 4.071 2.563 2.056 3.416 . 0 0 "[ . 1]" 1
53 1 19 LEU HA 1 22 LYS H 2.891 . 3.936 3.339 2.823 3.959 0.023 7 0 "[ . 1]" 1
54 1 20 LYS H 1 20 LYS HA 2.295 . 2.954 2.823 2.268 2.917 . 0 0 "[ . 1]" 1
55 1 22 LYS H 1 22 LYS HA 2.598 . 3.442 2.771 2.253 2.947 . 0 0 "[ . 1]" 1
56 1 23 LYS H 1 23 LYS HA 2.200 . 2.805 2.751 2.246 2.928 0.123 7 0 "[ . 1]" 1
57 1 24 ALA H 1 24 ALA HA 2.511 . 3.299 2.912 2.780 2.945 . 0 0 "[ . 1]" 1
stop_
save_
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