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 |
|
|
531610 |
2l96   |
17438 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2l96
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 79
_Distance_constraint_stats_list.Viol_count 31
_Distance_constraint_stats_list.Viol_total 15.014
_Distance_constraint_stats_list.Viol_max 0.291
_Distance_constraint_stats_list.Viol_rms 0.0140
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0019
_Distance_constraint_stats_list.Viol_average_violations_only 0.0484
_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 0.038 0.038 8 0 "[ . 1]"
1 2 LYS 0.401 0.291 5 0 "[ . 1]"
1 3 LEU 0.578 0.291 5 0 "[ . 1]"
1 4 LYS 0.274 0.136 1 0 "[ . 1]"
1 5 LEU 0.188 0.072 9 0 "[ . 1]"
1 6 ALA 0.170 0.072 9 0 "[ . 1]"
1 7 PRO 0.153 0.041 7 0 "[ . 1]"
1 8 ALA 0.086 0.047 4 0 "[ . 1]"
1 9 LYS 0.000 0.000 . 0 "[ . 1]"
1 10 LEU 0.035 0.035 10 0 "[ . 1]"
1 11 ALA 0.084 0.047 4 0 "[ . 1]"
1 12 LEU 0.000 0.000 . 0 "[ . 1]"
1 13 LEU 0.129 0.061 3 0 "[ . 1]"
1 14 TRP 0.131 0.061 3 0 "[ . 1]"
1 15 LYS 0.002 0.002 7 0 "[ . 1]"
1 16 ALA 0.103 0.077 5 0 "[ . 1]"
1 17 LEU 0.007 0.004 4 0 "[ . 1]"
1 18 ALA 0.105 0.077 5 0 "[ . 1]"
1 19 LEU 0.049 0.049 8 0 "[ . 1]"
1 20 LYS 0.128 0.060 8 0 "[ . 1]"
1 21 LEU 0.000 0.000 . 0 "[ . 1]"
1 22 LYS 0.049 0.049 8 0 "[ . 1]"
1 23 LYS 0.207 0.060 8 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 2.375 . 3.080 2.617 2.351 2.962 . 0 0 "[ . 1]" 1
2 1 1 LYS HA 1 2 LYS H 2.660 . 3.545 2.579 2.138 3.583 0.038 8 0 "[ . 1]" 1
3 1 2 LYS H 1 3 LEU H 3.007 . 4.137 2.990 2.046 4.428 0.291 5 0 "[ . 1]" 1
4 1 2 LYS HA 1 3 LEU H 2.481 . 3.250 2.726 2.108 3.322 0.072 3 0 "[ . 1]" 1
5 1 3 LEU H 1 3 LEU HA 2.662 . 3.548 2.841 2.256 2.943 . 0 0 "[ . 1]" 1
6 1 3 LEU H 1 4 LYS H 3.092 . 4.287 3.916 2.825 4.423 0.136 1 0 "[ . 1]" 1
7 1 3 LEU HA 1 4 LYS H 2.281 . 2.932 2.287 2.086 2.641 . 0 0 "[ . 1]" 1
8 1 3 LEU HA 1 5 LEU H 2.934 . 4.010 3.320 2.969 3.793 . 0 0 "[ . 1]" 1
9 1 4 LYS H 1 4 LYS HA 2.801 . 3.782 2.932 2.891 2.946 . 0 0 "[ . 1]" 1
10 1 4 LYS H 1 5 LEU H 2.817 . 3.809 2.212 1.841 2.974 . 0 0 "[ . 1]" 1
11 1 4 LYS HA 1 5 LEU H 2.577 . 3.407 3.126 2.768 3.466 0.059 4 0 "[ . 1]" 1
12 1 5 LEU H 1 5 LEU HA 2.678 . 3.574 2.845 2.259 2.939 . 0 0 "[ . 1]" 1
13 1 5 LEU H 1 6 ALA H 3.069 . 4.246 3.711 2.883 4.318 0.072 9 0 "[ . 1]" 1
14 1 5 LEU HA 1 6 ALA H 2.439 . 3.183 2.349 2.121 2.831 . 0 0 "[ . 1]" 1
15 1 6 ALA H 1 7 PRO HD3 2.978 . 4.087 3.256 2.096 4.128 0.041 7 0 "[ . 1]" 1
16 1 6 ALA HA 1 8 ALA H 4.563 . 7.165 3.640 3.383 4.208 . 0 0 "[ . 1]" 1
17 1 7 PRO HA 1 8 ALA H 2.649 . 3.526 3.279 2.580 3.527 0.001 5 0 "[ . 1]" 1
18 1 7 PRO HA 1 10 LEU H 2.779 . 3.744 3.485 3.193 3.779 0.035 10 0 "[ . 1]" 1
19 1 7 PRO HA 1 11 ALA H 3.016 . 4.153 3.344 2.141 4.186 0.033 7 0 "[ . 1]" 1
20 1 7 PRO HD3 1 8 ALA H 3.330 . 4.716 4.034 3.665 4.755 0.039 4 0 "[ . 1]" 1
21 1 8 ALA H 1 8 ALA HA 2.653 . 3.533 2.833 2.789 2.904 . 0 0 "[ . 1]" 1
22 1 8 ALA H 1 9 LYS H 2.855 . 3.874 2.652 2.407 2.897 . 0 0 "[ . 1]" 1
23 1 8 ALA H 1 10 LEU H 3.526 . 5.080 4.092 3.850 4.340 . 0 0 "[ . 1]" 1
24 1 8 ALA H 1 11 ALA H 3.616 . 5.250 4.950 4.758 5.297 0.047 4 0 "[ . 1]" 1
25 1 9 LYS H 1 9 LYS HA 2.634 . 3.501 2.919 2.887 2.941 . 0 0 "[ . 1]" 1
26 1 9 LYS H 1 10 LEU H 2.706 . 3.621 2.295 1.802 2.607 . 0 0 "[ . 1]" 1
27 1 9 LYS HA 1 10 LEU H 2.807 . 3.792 3.272 2.830 3.573 . 0 0 "[ . 1]" 1
28 1 10 LEU H 1 11 ALA H 2.731 . 3.664 2.353 1.936 2.871 . 0 0 "[ . 1]" 1
29 1 11 ALA H 1 11 ALA HA 2.379 . 3.086 2.898 2.843 2.946 . 0 0 "[ . 1]" 1
30 1 11 ALA H 1 12 LEU H 2.827 . 3.826 2.947 2.412 3.676 . 0 0 "[ . 1]" 1
31 1 12 LEU H 1 12 LEU HA 2.840 . 3.848 2.818 2.268 2.946 . 0 0 "[ . 1]" 1
32 1 12 LEU H 1 13 LEU H 2.773 . 3.734 2.919 2.222 3.730 . 0 0 "[ . 1]" 1
33 1 12 LEU H 1 14 TRP H 4.360 . 6.736 4.682 3.606 5.383 . 0 0 "[ . 1]" 1
34 1 13 LEU H 1 13 LEU HA 2.393 . 3.109 2.844 2.269 2.945 . 0 0 "[ . 1]" 1
35 1 13 LEU H 1 14 TRP H 2.600 . 3.445 2.723 2.140 3.506 0.061 3 0 "[ . 1]" 1
36 1 13 LEU HA 1 14 TRP H 3.036 . 4.188 2.987 2.444 3.476 . 0 0 "[ . 1]" 1
37 1 14 TRP H 1 14 TRP HA 2.842 . 3.851 2.743 2.258 2.938 . 0 0 "[ . 1]" 1
38 1 14 TRP H 1 15 LYS H 2.633 . 3.500 2.583 1.821 3.087 . 0 0 "[ . 1]" 1
39 1 14 TRP HA 1 15 LYS H 3.018 . 4.157 3.326 2.790 3.543 . 0 0 "[ . 1]" 1
40 1 14 TRP HA 1 17 LEU H 2.986 . 4.100 3.548 3.077 4.103 0.003 1 0 "[ . 1]" 1
41 1 14 TRP HA 1 18 ALA H 3.400 . 4.845 3.969 3.319 4.783 . 0 0 "[ . 1]" 1
42 1 15 LYS H 1 15 LYS HA 2.596 . 3.439 2.832 2.777 2.945 . 0 0 "[ . 1]" 1
43 1 15 LYS H 1 17 LEU H 6.214 . 11.041 4.263 3.804 5.011 . 0 0 "[ . 1]" 1
44 1 15 LYS HA 1 16 ALA H 2.934 . 4.010 3.200 2.230 3.571 . 0 0 "[ . 1]" 1
45 1 15 LYS HA 1 17 LEU H 3.496 . 5.024 4.350 3.810 4.888 . 0 0 "[ . 1]" 1
46 1 15 LYS HA 1 18 ALA H 3.072 . 4.252 3.853 3.309 4.254 0.002 7 0 "[ . 1]" 1
47 1 15 LYS HA 1 19 LEU H 3.737 . 5.483 4.256 3.681 4.617 . 0 0 "[ . 1]" 1
48 1 16 ALA H 1 16 ALA HA 2.442 . 3.188 2.797 2.266 2.916 . 0 0 "[ . 1]" 1
49 1 16 ALA H 1 17 LEU H 2.694 . 3.601 2.564 2.041 3.455 . 0 0 "[ . 1]" 1
50 1 16 ALA HA 1 17 LEU H 3.269 . 4.604 3.498 3.275 3.553 . 0 0 "[ . 1]" 1
51 1 16 ALA HA 1 18 ALA H 3.536 . 5.099 4.690 3.968 5.176 0.077 5 0 "[ . 1]" 1
52 1 17 LEU H 1 17 LEU HA 2.693 . 3.599 2.852 2.782 2.946 . 0 0 "[ . 1]" 1
53 1 17 LEU H 1 18 ALA H 2.734 . 3.668 2.594 2.257 2.967 . 0 0 "[ . 1]" 1
54 1 17 LEU H 1 18 ALA HA 3.840 . 5.683 5.177 4.867 5.490 . 0 0 "[ . 1]" 1
55 1 17 LEU H 1 19 LEU H 4.589 . 7.221 3.925 3.327 4.421 . 0 0 "[ . 1]" 1
56 1 17 LEU HA 1 18 ALA H 3.188 . 4.458 3.525 3.321 3.576 . 0 0 "[ . 1]" 1
57 1 17 LEU HA 1 19 LEU H 4.047 . 6.094 4.167 3.850 4.580 . 0 0 "[ . 1]" 1
58 1 17 LEU HA 1 20 LYS H 3.145 . 4.381 3.845 3.490 4.385 0.004 4 0 "[ . 1]" 1
59 1 18 ALA H 1 18 ALA HA 2.678 . 3.574 2.837 2.805 2.891 . 0 0 "[ . 1]" 1
60 1 18 ALA H 1 19 LEU H 2.801 . 3.782 2.600 2.357 2.699 . 0 0 "[ . 1]" 1
61 1 18 ALA H 1 20 LYS H 4.190 . 6.385 4.409 3.925 4.798 . 0 0 "[ . 1]" 1
62 1 18 ALA HA 1 19 LEU H 2.953 . 4.043 3.445 3.145 3.523 . 0 0 "[ . 1]" 1
63 1 18 ALA HA 1 20 LYS H 3.768 . 5.543 4.400 3.783 4.983 . 0 0 "[ . 1]" 1
64 1 18 ALA HA 1 21 LEU H 3.222 . 4.520 3.557 3.065 4.169 . 0 0 "[ . 1]" 1
65 1 18 ALA HA 1 22 LYS H 3.849 . 5.701 4.163 3.230 5.125 . 0 0 "[ . 1]" 1
66 1 19 LEU H 1 19 LEU HA 2.695 . 3.603 2.851 2.777 2.942 . 0 0 "[ . 1]" 1
67 1 19 LEU H 1 20 LYS H 2.971 . 4.074 2.633 2.262 3.032 . 0 0 "[ . 1]" 1
68 1 19 LEU HA 1 20 LYS H 3.196 . 4.473 3.485 3.134 3.586 . 0 0 "[ . 1]" 1
69 1 19 LEU HA 1 22 LYS H 3.231 . 4.536 3.926 3.554 4.585 0.049 8 0 "[ . 1]" 1
70 1 20 LYS H 1 20 LYS HA 2.619 . 3.477 2.883 2.832 2.930 . 0 0 "[ . 1]" 1
71 1 20 LYS H 1 21 LEU H 3.553 . 5.131 2.441 2.069 2.870 . 0 0 "[ . 1]" 1
72 1 20 LYS H 1 22 LYS H 4.145 . 6.292 4.037 2.845 4.848 . 0 0 "[ . 1]" 1
73 1 20 LYS HA 1 23 LYS H 2.698 . 3.608 3.274 2.853 3.668 0.060 8 0 "[ . 1]" 1
74 1 21 LEU H 1 21 LEU HA 2.908 . 3.965 2.875 2.820 2.943 . 0 0 "[ . 1]" 1
75 1 21 LEU H 1 22 LYS H 3.461 . 4.959 2.484 2.130 2.819 . 0 0 "[ . 1]" 1
76 1 22 LYS H 1 22 LYS HA 2.392 . 3.107 2.912 2.839 2.943 . 0 0 "[ . 1]" 1
77 1 22 LYS HA 1 23 LYS H 2.699 . 3.610 3.419 3.155 3.577 . 0 0 "[ . 1]" 1
78 1 23 LYS H 1 23 LYS HA 2.262 . 2.902 2.521 2.247 2.933 0.031 6 0 "[ . 1]" 1
79 1 24 ALA H 1 24 ALA HA 2.876 . 3.910 2.782 2.256 2.942 . 0 0 "[ . 1]" 1
stop_
save_
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