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 |
|
|
582454 |
2mky   |
19800 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mky
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 53
_Distance_constraint_stats_list.Viol_count 125
_Distance_constraint_stats_list.Viol_total 2041.016
_Distance_constraint_stats_list.Viol_max 2.322
_Distance_constraint_stats_list.Viol_rms 0.3429
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0963
_Distance_constraint_stats_list.Viol_average_violations_only 0.8164
_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 5 LEU 3.549 0.561 6 2 "[ - .+ 1 . 2]"
1 6 LEU 29.475 2.322 11 20 [***-******+*********]
1 9 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 VAL 43.644 2.163 7 20 [******+-************]
1 18 ILE 31.991 2.322 11 20 [***-******+*********]
1 20 VAL 9.912 1.452 19 10 "[ -* * * **** +*]"
1 21 LEU 47.600 2.163 7 20 [***-**+*************]
1 26 ILE 2.963 0.453 9 0 "[ . 1 . 2]"
1 28 ALA 2.516 0.701 6 2 "[ -.+ 1 . 2]"
1 31 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 ILE 12.595 1.385 6 13 "[ **.+ -** *** ****]"
1 41 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 VAL 0.950 0.307 15 0 "[ . 1 . 2]"
1 49 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 50 ALA 0.588 0.453 9 0 "[ . 1 . 2]"
1 51 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 54 ILE 18.317 1.700 15 13 "[ **-* * * ***+* **]"
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 5 LEU CD1 1 42 VAL CG2 . . 7.000 6.582 5.256 7.243 0.243 9 0 "[ . 1 . 2]" 1
2 1 5 LEU CD1 1 50 ALA CB . . 7.000 4.262 3.723 4.610 . 0 0 "[ . 1 . 2]" 1
3 1 5 LEU CD1 1 51 VAL CG2 . . 7.000 4.533 3.730 5.662 . 0 0 "[ . 1 . 2]" 1
4 1 5 LEU CD1 1 54 ILE CD1 . . 7.000 5.258 4.435 7.349 0.349 2 0 "[ . 1 . 2]" 1
5 1 5 LEU CD2 1 6 LEU CD1 . . 7.000 5.184 3.673 6.211 . 0 0 "[ . 1 . 2]" 1
6 1 5 LEU CD2 1 17 VAL CG2 . . 7.000 6.808 5.645 7.561 0.561 6 2 "[ - .+ 1 . 2]" 1
7 1 5 LEU CD2 1 21 LEU CD1 . . 7.000 5.618 4.911 6.451 . 0 0 "[ . 1 . 2]" 1
8 1 5 LEU CD2 1 21 LEU CD2 . . 7.000 5.138 4.442 6.079 . 0 0 "[ . 1 . 2]" 1
9 1 5 LEU CD2 1 40 ILE CG2 . . 7.000 4.930 4.343 5.832 . 0 0 "[ . 1 . 2]" 1
10 1 5 LEU CD2 1 42 VAL CG1 . . 7.000 5.935 5.220 6.716 . 0 0 "[ . 1 . 2]" 1
11 1 5 LEU CD2 1 42 VAL CG2 . . 7.000 6.458 5.713 7.307 0.307 15 0 "[ . 1 . 2]" 1
12 1 5 LEU CD2 1 50 ALA CB . . 7.000 4.250 3.569 5.417 . 0 0 "[ . 1 . 2]" 1
13 1 6 LEU CD1 1 9 LEU CD2 . . 7.000 3.856 3.502 5.901 . 0 0 "[ . 1 . 2]" 1
14 1 6 LEU CD1 1 17 VAL CG1 . . 7.000 3.764 3.491 4.178 . 0 0 "[ . 1 . 2]" 1
15 1 6 LEU CD1 1 18 ILE CG2 . . 7.000 8.474 7.810 9.322 2.322 11 20 [***-******+*********] 1
16 1 6 LEU CD1 1 54 ILE CD1 . . 7.000 5.738 4.659 6.699 . 0 0 "[ . 1 . 2]" 1
17 1 6 LEU CD2 1 9 LEU CD1 . . 7.000 5.122 3.944 6.585 . 0 0 "[ . 1 . 2]" 1
18 1 6 LEU CD2 1 17 VAL CG1 . . 7.000 4.649 3.935 5.310 . 0 0 "[ . 1 . 2]" 1
19 1 6 LEU CD2 1 54 ILE CD1 . . 7.000 5.200 4.050 6.708 . 0 0 "[ . 1 . 2]" 1
20 1 6 LEU CD2 1 54 ILE CG2 . . 7.000 4.653 3.671 5.574 . 0 0 "[ . 1 . 2]" 1
21 1 9 LEU CD2 1 14 ALA CB . . 7.000 5.190 3.900 6.352 . 0 0 "[ . 1 . 2]" 1
22 1 9 LEU CD2 1 17 VAL CG1 . . 7.000 6.118 5.547 6.888 . 0 0 "[ . 1 . 2]" 1
23 1 14 ALA CB 1 40 ILE CD1 . . 7.000 4.645 4.079 5.445 . 0 0 "[ . 1 . 2]" 1
24 1 17 VAL CG1 1 54 ILE CG2 . . 7.000 5.478 4.566 6.189 . 0 0 "[ . 1 . 2]" 1
25 1 17 VAL CG2 1 21 LEU CD1 . . 7.000 8.418 6.734 9.163 2.163 7 17 [******+**1****.***-2] 1
26 1 17 VAL CG2 1 40 ILE CD1 . . 7.000 6.354 5.753 7.088 0.088 6 0 "[ . 1 . 2]" 1
27 1 17 VAL CG2 1 40 ILE CG2 . . 7.000 7.614 6.797 8.385 1.385 6 13 "[ **.+ -** *** ****]" 1
28 1 17 VAL CG2 1 54 ILE CD1 . . 7.000 4.978 4.331 5.644 . 0 0 "[ . 1 . 2]" 1
29 1 17 VAL CG2 1 54 ILE CG2 . . 7.000 5.868 5.147 6.736 . 0 0 "[ . 1 . 2]" 1
30 1 18 ILE CD1 1 28 ALA CB . . 7.000 4.729 3.661 5.745 . 0 0 "[ . 1 . 2]" 1
31 1 18 ILE CD1 1 40 ILE CD1 . . 7.000 4.247 3.712 4.919 . 0 0 "[ . 1 . 2]" 1
32 1 18 ILE CD1 1 40 ILE CG2 . . 7.000 5.386 3.931 6.350 . 0 0 "[ . 1 . 2]" 1
33 1 18 ILE CG2 1 28 ALA CB . . 7.000 6.865 6.225 7.701 0.701 6 2 "[ -.+ 1 . 2]" 1
34 1 20 VAL CG1 1 54 ILE CG2 . . 7.000 7.008 5.926 8.276 1.276 14 6 "[ -* * 1 **+. 2]" 1
35 1 20 VAL CG2 1 21 LEU CD2 . . 7.000 6.165 5.291 8.452 1.452 19 4 "[ . - * +*]" 1
36 1 20 VAL CG2 1 54 ILE CD1 . . 7.000 6.360 5.737 6.963 . 0 0 "[ . 1 . 2]" 1
37 1 21 LEU CD1 1 28 ALA CB . . 7.000 5.556 4.816 6.544 . 0 0 "[ . 1 . 2]" 1
38 1 21 LEU CD1 1 40 ILE CG2 . . 7.000 5.138 4.631 5.774 . 0 0 "[ . 1 . 2]" 1
39 1 21 LEU CD1 1 42 VAL CG1 . . 7.000 4.672 3.810 6.268 . 0 0 "[ . 1 . 2]" 1
40 1 21 LEU CD2 1 26 ILE CD1 . . 7.000 6.802 5.414 7.387 0.387 12 0 "[ . 1 . 2]" 1
41 1 21 LEU CD2 1 26 ILE CG2 . . 7.000 5.375 4.137 5.806 . 0 0 "[ . 1 . 2]" 1
42 1 21 LEU CD2 1 50 ALA CB . . 7.000 5.750 4.995 6.478 . 0 0 "[ . 1 . 2]" 1
43 1 21 LEU CD2 1 54 ILE CG2 . . 7.000 7.574 6.445 8.700 1.700 15 11 "[ **-* * * *+* **]" 1
44 1 26 ILE CD1 1 49 ALA CB . . 7.000 4.011 3.493 5.045 . 0 0 "[ . 1 . 2]" 1
45 1 26 ILE CD1 1 50 ALA CB . . 7.000 5.271 4.261 6.441 . 0 0 "[ . 1 . 2]" 1
46 1 26 ILE CG2 1 28 ALA CB . . 7.000 5.565 4.594 6.209 . 0 0 "[ . 1 . 2]" 1
47 1 26 ILE CG2 1 42 VAL CG1 . . 7.000 5.136 4.585 6.065 . 0 0 "[ . 1 . 2]" 1
48 1 26 ILE CG2 1 50 ALA CB . . 7.000 6.633 5.915 7.453 0.453 9 0 "[ . 1 . 2]" 1
49 1 28 ALA CB 1 40 ILE CG2 . . 7.000 3.843 3.447 4.448 . 0 0 "[ . 1 . 2]" 1
50 1 31 ILE CD1 1 41 THR CG2 . . 7.000 4.472 3.976 5.618 . 0 0 "[ . 1 . 2]" 1
51 1 40 ILE CG2 1 42 VAL CG1 . . 7.000 4.854 4.111 5.538 . 0 0 "[ . 1 . 2]" 1
52 1 42 VAL CG1 1 50 ALA CB . . 7.000 4.002 3.615 4.685 . 0 0 "[ . 1 . 2]" 1
53 1 42 VAL CG2 1 50 ALA CB . . 7.000 3.674 3.473 4.108 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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