NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
448082 |
2nou   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2nou
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 83
_Distance_constraint_stats_list.Viol_count 303
_Distance_constraint_stats_list.Viol_total 258.639
_Distance_constraint_stats_list.Viol_max 0.122
_Distance_constraint_stats_list.Viol_rms 0.0203
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0078
_Distance_constraint_stats_list.Viol_average_violations_only 0.0427
_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 ALA 0.205 0.120 12 0 "[ . 1 . 2]"
1 2 LYS 0.663 0.120 12 0 "[ . 1 . 2]"
1 3 PHE 1.700 0.113 13 0 "[ . 1 . 2]"
1 4 ASP 1.313 0.113 13 0 "[ . 1 . 2]"
1 5 LYS 2.097 0.061 15 0 "[ . 1 . 2]"
1 6 PHE 5.478 0.122 20 0 "[ . 1 . 2]"
1 7 TYR 4.508 0.106 20 0 "[ . 1 . 2]"
1 8 GLY 4.501 0.122 20 0 "[ . 1 . 2]"
1 9 LEU 3.497 0.092 11 0 "[ . 1 . 2]"
1 10 MET 1.809 0.078 14 0 "[ . 1 . 2]"
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 ALA HA 1 2 LYS H . . 3.500 2.789 2.187 3.620 0.120 12 0 "[ . 1 . 2]" 1
2 1 1 ALA HA 1 3 PHE H . . 4.000 3.664 3.296 4.036 0.036 10 0 "[ . 1 . 2]" 1
3 1 1 ALA HA 1 4 ASP H . . 4.800 4.083 3.263 4.813 0.013 19 0 "[ . 1 . 2]" 1
4 1 1 ALA MB 1 2 LYS H . . 4.000 3.065 1.873 3.323 . 0 0 "[ . 1 . 2]" 1
5 1 2 LYS H 1 2 LYS HA . . 3.000 2.859 2.810 2.889 . 0 0 "[ . 1 . 2]" 1
6 1 2 LYS H 1 2 LYS QB . . 3.500 2.202 2.036 2.547 . 0 0 "[ . 1 . 2]" 1
7 1 2 LYS H 1 2 LYS QD . . 4.500 3.253 1.875 4.063 . 0 0 "[ . 1 . 2]" 1
8 1 2 LYS H 1 2 LYS QG . . 4.500 3.122 1.940 4.010 . 0 0 "[ . 1 . 2]" 1
9 1 2 LYS H 1 3 PHE H . . 3.000 2.406 2.270 2.615 . 0 0 "[ . 1 . 2]" 1
10 1 2 LYS HA 1 3 PHE H . . 3.500 3.488 3.332 3.543 0.043 17 0 "[ . 1 . 2]" 1
11 1 2 LYS HA 1 4 ASP H . . 4.000 3.849 3.628 4.035 0.035 19 0 "[ . 1 . 2]" 1
12 1 2 LYS HA 1 5 LYS H . . 4.500 2.972 2.790 3.091 . 0 0 "[ . 1 . 2]" 1
13 1 2 LYS HA 1 6 PHE H . . 4.500 4.513 4.507 4.536 0.036 15 0 "[ . 1 . 2]" 1
14 1 2 LYS QB 1 3 PHE H . . 4.000 3.301 3.089 3.660 . 0 0 "[ . 1 . 2]" 1
15 1 3 PHE H 1 3 PHE HA . . 3.000 2.805 2.748 2.844 . 0 0 "[ . 1 . 2]" 1
16 1 3 PHE H 1 3 PHE HB2 . . 3.500 2.268 1.916 3.471 . 0 0 "[ . 1 . 2]" 1
17 1 3 PHE H 1 3 PHE HB3 . . 4.000 3.092 1.961 3.466 . 0 0 "[ . 1 . 2]" 1
18 1 3 PHE H 1 3 PHE QR . . 5.000 2.776 1.967 3.769 . 0 0 "[ . 1 . 2]" 1
19 1 3 PHE H 1 4 ASP H . . 3.000 2.602 2.471 2.790 . 0 0 "[ . 1 . 2]" 1
20 1 3 PHE HA 1 4 ASP H . . 3.500 3.549 3.532 3.613 0.113 13 0 "[ . 1 . 2]" 1
21 1 3 PHE HA 1 5 LYS H . . 4.000 4.019 4.011 4.061 0.061 15 0 "[ . 1 . 2]" 1
22 1 3 PHE HA 1 6 PHE H . . 4.500 3.517 3.440 3.881 . 0 0 "[ . 1 . 2]" 1
23 1 3 PHE HB2 1 4 ASP H . . 4.000 3.232 2.740 4.094 0.094 19 0 "[ . 1 . 2]" 1
24 1 3 PHE HB3 1 4 ASP H . . 4.500 3.485 2.803 4.081 . 0 0 "[ . 1 . 2]" 1
25 1 4 ASP H 1 4 ASP HA . . 3.000 2.854 2.853 2.856 . 0 0 "[ . 1 . 2]" 1
26 1 4 ASP H 1 4 ASP QB . . 3.500 2.215 2.057 2.826 . 0 0 "[ . 1 . 2]" 1
27 1 4 ASP H 1 5 LYS H . . 3.000 2.281 2.276 2.306 . 0 0 "[ . 1 . 2]" 1
28 1 4 ASP H 1 6 PHE H . . 4.500 3.891 3.858 3.974 . 0 0 "[ . 1 . 2]" 1
29 1 4 ASP HA 1 5 LYS H . . 3.500 3.505 3.458 3.514 0.014 2 0 "[ . 1 . 2]" 1
30 1 4 ASP HA 1 6 PHE H . . 4.000 3.886 3.523 4.001 0.001 7 0 "[ . 1 . 2]" 1
31 1 4 ASP HA 1 7 TYR H . . 4.500 3.591 3.474 4.006 . 0 0 "[ . 1 . 2]" 1
32 1 4 ASP QB 1 5 LYS H . . 4.000 3.130 2.944 3.648 . 0 0 "[ . 1 . 2]" 1
33 1 5 LYS H 1 5 LYS HA . . 3.000 2.854 2.853 2.856 . 0 0 "[ . 1 . 2]" 1
34 1 5 LYS H 1 5 LYS QB . . 3.500 2.159 2.030 2.410 . 0 0 "[ . 1 . 2]" 1
35 1 5 LYS H 1 5 LYS QD . . 5.000 4.065 3.160 4.470 . 0 0 "[ . 1 . 2]" 1
36 1 5 LYS H 1 5 LYS QG . . 4.500 3.337 2.225 4.044 . 0 0 "[ . 1 . 2]" 1
37 1 5 LYS H 1 6 PHE H . . 3.000 2.423 2.418 2.457 . 0 0 "[ . 1 . 2]" 1
38 1 5 LYS H 1 7 TYR H . . 4.500 4.223 4.109 4.486 . 0 0 "[ . 1 . 2]" 1
39 1 5 LYS HA 1 6 PHE H . . 3.500 3.517 3.435 3.540 0.040 7 0 "[ . 1 . 2]" 1
40 1 5 LYS HA 1 7 TYR H . . 4.000 3.987 3.729 4.045 0.045 20 0 "[ . 1 . 2]" 1
41 1 5 LYS HA 1 8 GLY H . . 4.500 3.071 2.931 3.109 . 0 0 "[ . 1 . 2]" 1
42 1 5 LYS HA 1 9 LEU H . . 4.500 4.540 4.533 4.557 0.057 15 0 "[ . 1 . 2]" 1
43 1 5 LYS QB 1 6 PHE H . . 4.000 3.071 2.979 3.267 . 0 0 "[ . 1 . 2]" 1
44 1 6 PHE H 1 6 PHE HA . . 3.000 2.776 2.747 2.791 . 0 0 "[ . 1 . 2]" 1
45 1 6 PHE H 1 6 PHE HB2 . . 3.500 2.321 1.917 3.387 . 0 0 "[ . 1 . 2]" 1
46 1 6 PHE H 1 6 PHE HB3 . . 4.000 2.827 1.955 3.354 . 0 0 "[ . 1 . 2]" 1
47 1 6 PHE H 1 6 PHE QR . . 5.000 2.975 2.096 3.737 . 0 0 "[ . 1 . 2]" 1
48 1 6 PHE H 1 7 TYR H . . 3.000 2.702 2.652 2.786 . 0 0 "[ . 1 . 2]" 1
49 1 6 PHE H 1 8 GLY H . . 4.500 3.996 3.959 4.086 . 0 0 "[ . 1 . 2]" 1
50 1 6 PHE HA 1 7 TYR H . . 3.500 3.584 3.574 3.606 0.106 20 0 "[ . 1 . 2]" 1
51 1 6 PHE HA 1 8 GLY H . . 4.000 4.083 4.067 4.122 0.122 20 0 "[ . 1 . 2]" 1
52 1 6 PHE HA 1 9 LEU H . . 4.500 3.403 3.234 3.436 . 0 0 "[ . 1 . 2]" 1
53 1 6 PHE HA 1 10 MET H . . 4.500 4.543 4.532 4.559 0.059 20 0 "[ . 1 . 2]" 1
54 1 6 PHE HB2 1 7 TYR H . . 4.000 3.360 2.874 4.093 0.093 18 0 "[ . 1 . 2]" 1
55 1 6 PHE HB3 1 7 TYR H . . 4.500 3.194 2.828 3.694 . 0 0 "[ . 1 . 2]" 1
56 1 7 TYR H 1 7 TYR HA . . 3.000 2.845 2.805 2.854 . 0 0 "[ . 1 . 2]" 1
57 1 7 TYR H 1 7 TYR HB2 . . 3.500 2.057 1.951 2.379 . 0 0 "[ . 1 . 2]" 1
58 1 7 TYR H 1 7 TYR HB3 . . 4.000 2.854 2.299 3.395 . 0 0 "[ . 1 . 2]" 1
59 1 7 TYR H 1 8 GLY H . . 3.000 2.494 2.466 2.629 . 0 0 "[ . 1 . 2]" 1
60 1 7 TYR H 1 9 LEU H . . 4.500 4.024 3.980 4.065 . 0 0 "[ . 1 . 2]" 1
61 1 7 TYR HA 1 8 GLY H . . 3.500 3.535 3.528 3.564 0.064 20 0 "[ . 1 . 2]" 1
62 1 7 TYR HA 1 9 LEU H . . 4.000 4.067 4.041 4.080 0.080 11 0 "[ . 1 . 2]" 1
63 1 7 TYR HA 1 10 MET H . . 4.500 3.210 3.185 3.436 . 0 0 "[ . 1 . 2]" 1
64 1 7 TYR HA 1 10 MET QB . . 4.500 2.451 2.184 3.796 . 0 0 "[ . 1 . 2]" 1
65 1 7 TYR HB2 1 8 GLY H . . 4.000 3.489 2.905 3.998 . 0 0 "[ . 1 . 2]" 1
66 1 7 TYR HB3 1 8 GLY H . . 4.500 3.119 2.801 3.707 . 0 0 "[ . 1 . 2]" 1
67 1 8 GLY H 1 8 GLY HA2 . . 3.000 2.867 2.865 2.873 . 0 0 "[ . 1 . 2]" 1
68 1 8 GLY H 1 9 LEU H . . 3.000 2.451 2.428 2.455 . 0 0 "[ . 1 . 2]" 1
69 1 8 GLY H 1 10 MET H . . 4.500 3.765 3.737 3.981 . 0 0 "[ . 1 . 2]" 1
70 1 8 GLY HA2 1 9 LEU H . . 3.500 3.561 3.543 3.567 0.067 11 0 "[ . 1 . 2]" 1
71 1 8 GLY HA2 1 10 MET H . . 4.000 4.045 4.040 4.078 0.078 14 0 "[ . 1 . 2]" 1
72 1 9 LEU H 1 9 LEU HA . . 3.000 2.888 2.853 2.891 . 0 0 "[ . 1 . 2]" 1
73 1 9 LEU H 1 9 LEU QB . . 3.500 2.118 2.016 2.393 . 0 0 "[ . 1 . 2]" 1
74 1 9 LEU H 1 9 LEU QD . . 5.000 3.121 2.473 3.727 . 0 0 "[ . 1 . 2]" 1
75 1 9 LEU H 1 9 LEU HG . . 4.200 3.793 2.571 4.292 0.092 11 0 "[ . 1 . 2]" 1
76 1 9 LEU H 1 10 MET H . . 3.000 2.282 2.271 2.427 . 0 0 "[ . 1 . 2]" 1
77 1 9 LEU HA 1 10 MET H . . 3.500 3.488 3.482 3.544 0.044 20 0 "[ . 1 . 2]" 1
78 1 9 LEU QB 1 10 MET H . . 4.000 3.205 3.005 3.478 . 0 0 "[ . 1 . 2]" 1
79 1 10 MET H 1 10 MET HA . . 3.000 2.838 2.806 2.881 . 0 0 "[ . 1 . 2]" 1
80 1 10 MET H 1 10 MET HB2 . . 4.000 2.326 1.988 3.589 . 0 0 "[ . 1 . 2]" 1
81 1 10 MET H 1 10 MET QB . . 3.500 2.136 1.969 2.551 . 0 0 "[ . 1 . 2]" 1
82 1 10 MET H 1 10 MET HG2 . . 5.000 3.823 2.088 4.655 . 0 0 "[ . 1 . 2]" 1
83 1 10 MET H 1 10 MET QG . . 4.500 3.380 2.050 4.008 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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