NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
584174 |
2ruo   |
11582 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ruo
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 130
_Distance_constraint_stats_list.Viol_count 293
_Distance_constraint_stats_list.Viol_total 544.303
_Distance_constraint_stats_list.Viol_max 0.298
_Distance_constraint_stats_list.Viol_rms 0.0409
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0105
_Distance_constraint_stats_list.Viol_average_violations_only 0.0929
_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 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 ILE 5.670 0.298 8 0 "[ . 1 . 2]"
1 7 PRO 5.670 0.298 8 0 "[ . 1 . 2]"
1 8 PHE 4.496 0.225 6 0 "[ . 1 . 2]"
1 9 ALA 0.028 0.006 8 0 "[ . 1 . 2]"
1 10 MET 0.050 0.003 6 0 "[ . 1 . 2]"
1 11 GLN 0.678 0.041 5 0 "[ . 1 . 2]"
1 12 MET 1.319 0.077 16 0 "[ . 1 . 2]"
1 13 ALA 0.915 0.034 6 0 "[ . 1 . 2]"
1 14 TYR 4.579 0.089 3 0 "[ . 1 . 2]"
1 15 ARG 0.712 0.041 5 0 "[ . 1 . 2]"
1 16 PHE 12.743 0.199 16 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 GLY H1 1 1 GLY HA2 . . 3.000 2.863 2.646 2.947 . 0 0 "[ . 1 . 2]" 1
2 1 1 GLY H1 1 1 GLY HA3 . . 3.000 2.342 2.296 2.410 . 0 0 "[ . 1 . 2]" 1
3 1 2 ALA H 1 2 ALA HA . . 3.000 2.891 2.789 2.948 . 0 0 "[ . 1 . 2]" 1
4 1 2 ALA H 1 2 ALA MB . . 3.500 2.245 2.050 2.457 . 0 0 "[ . 1 . 2]" 1
5 1 3 ALA H 1 3 ALA HA . . 3.000 2.861 2.792 2.907 . 0 0 "[ . 1 . 2]" 1
6 1 3 ALA H 1 3 ALA MB . . 3.500 2.164 2.051 2.291 . 0 0 "[ . 1 . 2]" 1
7 1 4 LEU H 1 4 LEU HA . . 3.000 2.907 2.906 2.908 . 0 0 "[ . 1 . 2]" 1
8 1 4 LEU H 1 4 LEU QB . . 3.500 2.369 2.181 2.734 . 0 0 "[ . 1 . 2]" 1
9 1 4 LEU H 1 4 LEU HG . . 5.000 3.300 1.955 4.571 . 0 0 "[ . 1 . 2]" 1
10 1 4 LEU H 1 4 LEU MD1 . . 5.000 3.661 2.914 4.144 . 0 0 "[ . 1 . 2]" 1
11 1 5 GLN H 1 5 GLN HA . . 3.000 2.855 2.853 2.864 . 0 0 "[ . 1 . 2]" 1
12 1 5 GLN H 1 5 GLN HB2 . . 3.500 2.210 2.085 2.502 . 0 0 "[ . 1 . 2]" 1
13 1 5 GLN H 1 5 GLN QG . . 5.000 3.676 2.647 3.987 . 0 0 "[ . 1 . 2]" 1
14 1 6 ILE H 1 6 ILE HA . . 3.000 2.878 2.872 2.879 . 0 0 "[ . 1 . 2]" 1
15 1 6 ILE H 1 6 ILE HB . . 3.500 2.221 2.218 2.222 . 0 0 "[ . 1 . 2]" 1
16 1 6 ILE H 1 6 ILE MD . . 5.000 3.104 2.226 4.000 . 0 0 "[ . 1 . 2]" 1
17 1 6 ILE H 1 6 ILE QG . . 5.000 3.240 2.932 3.618 . 0 0 "[ . 1 . 2]" 1
18 1 7 PRO HA 1 7 PRO HB3 . . 3.000 2.298 2.297 2.299 . 0 0 "[ . 1 . 2]" 1
19 1 8 PHE H 1 8 PHE HA . . 3.000 2.840 2.785 2.876 . 0 0 "[ . 1 . 2]" 1
20 1 8 PHE H 1 8 PHE HD1 . . 5.000 4.680 4.555 4.713 . 0 0 "[ . 1 . 2]" 1
21 1 8 PHE H 1 8 PHE HD2 . . 5.000 4.702 4.683 4.835 . 0 0 "[ . 1 . 2]" 1
22 1 8 PHE HA 1 8 PHE HD1 . . 5.000 2.198 2.100 2.222 . 0 0 "[ . 1 . 2]" 1
23 1 8 PHE HA 1 8 PHE HD2 . . 5.000 4.657 4.637 4.665 . 0 0 "[ . 1 . 2]" 1
24 1 8 PHE HA 1 8 PHE QE . . 5.000 4.474 4.391 4.492 . 0 0 "[ . 1 . 2]" 1
25 1 8 PHE H 1 8 PHE HB2 . . 3.500 2.691 2.535 2.764 . 0 0 "[ . 1 . 2]" 1
26 1 8 PHE HB2 1 8 PHE HD1 . . 3.500 2.902 2.889 2.936 . 0 0 "[ . 1 . 2]" 1
27 1 8 PHE HB2 1 8 PHE HD2 . . 3.500 3.277 3.247 3.289 . 0 0 "[ . 1 . 2]" 1
28 1 8 PHE HB2 1 8 PHE QE . . 5.000 4.488 4.487 4.492 . 0 0 "[ . 1 . 2]" 1
29 1 8 PHE H 1 8 PHE HB3 . . 3.500 2.402 2.387 2.524 . 0 0 "[ . 1 . 2]" 1
30 1 8 PHE HB3 1 8 PHE HD1 . . 3.500 3.722 3.715 3.725 0.225 6 0 "[ . 1 . 2]" 1
31 1 9 ALA H 1 9 ALA HA . . 3.000 2.860 2.760 2.885 . 0 0 "[ . 1 . 2]" 1
32 1 10 MET H 1 10 MET HA . . 3.000 2.899 2.832 2.916 . 0 0 "[ . 1 . 2]" 1
33 1 11 GLN H 1 11 GLN HA . . 3.000 2.828 2.784 2.874 . 0 0 "[ . 1 . 2]" 1
34 1 12 MET H 1 12 MET HA . . 3.000 2.914 2.912 2.916 . 0 0 "[ . 1 . 2]" 1
35 1 13 ALA H 1 13 ALA HA . . 3.000 2.791 2.762 2.817 . 0 0 "[ . 1 . 2]" 1
36 1 13 ALA H 1 13 ALA MB . . 3.500 2.148 2.026 2.235 . 0 0 "[ . 1 . 2]" 1
37 1 14 TYR H 1 14 TYR HD1 . . 5.000 2.235 2.213 2.246 . 0 0 "[ . 1 . 2]" 1
38 1 14 TYR H 1 14 TYR HD2 . . 5.000 5.085 5.082 5.089 0.089 3 0 "[ . 1 . 2]" 1
39 1 14 TYR H 1 14 TYR QE . . 5.000 4.505 4.487 4.512 . 0 0 "[ . 1 . 2]" 1
40 1 14 TYR H 1 14 TYR HA . . 3.000 2.914 2.913 2.916 . 0 0 "[ . 1 . 2]" 1
41 1 14 TYR HA 1 14 TYR HD1 . . 5.000 4.206 4.195 4.213 . 0 0 "[ . 1 . 2]" 1
42 1 14 TYR HA 1 14 TYR HD2 . . 5.000 4.066 4.058 4.080 . 0 0 "[ . 1 . 2]" 1
43 1 14 TYR H 1 14 TYR QB . . 3.500 2.351 2.348 2.356 . 0 0 "[ . 1 . 2]" 1
44 1 14 TYR QB 1 14 TYR HD1 . . 3.500 2.549 2.544 2.556 . 0 0 "[ . 1 . 2]" 1
45 1 14 TYR QB 1 14 TYR HD2 . . 3.500 2.296 2.293 2.298 . 0 0 "[ . 1 . 2]" 1
46 1 15 ARG H 1 15 ARG HA . . 3.000 2.784 2.779 2.787 . 0 0 "[ . 1 . 2]" 1
47 1 15 ARG HA 1 15 ARG HE . . 5.000 4.382 2.279 4.994 . 0 0 "[ . 1 . 2]" 1
48 1 15 ARG H 1 15 ARG HB2 . . 3.500 2.234 2.061 2.506 . 0 0 "[ . 1 . 2]" 1
49 1 15 ARG HB2 1 15 ARG HE . . 5.000 4.103 2.932 4.653 . 0 0 "[ . 1 . 2]" 1
50 1 15 ARG H 1 15 ARG HB3 . . 3.500 2.954 2.538 3.226 . 0 0 "[ . 1 . 2]" 1
51 1 15 ARG HB3 1 15 ARG HE . . 4.000 3.528 2.948 4.006 0.006 7 0 "[ . 1 . 2]" 1
52 1 15 ARG H 1 15 ARG HG2 . . 4.500 4.082 3.635 4.463 . 0 0 "[ . 1 . 2]" 1
53 1 15 ARG HE 1 15 ARG HG2 . . 3.500 2.699 2.117 3.499 . 0 0 "[ . 1 . 2]" 1
54 1 15 ARG H 1 15 ARG HG3 . . 4.500 4.208 3.686 4.521 0.021 6 0 "[ . 1 . 2]" 1
55 1 15 ARG HE 1 15 ARG HG3 . . 3.500 2.834 2.103 3.496 . 0 0 "[ . 1 . 2]" 1
56 1 16 PHE H 1 16 PHE HD1 . . 4.000 2.996 2.922 3.079 . 0 0 "[ . 1 . 2]" 1
57 1 16 PHE H 1 16 PHE HD2 . . 4.000 3.986 3.944 4.002 0.002 6 0 "[ . 1 . 2]" 1
58 1 16 PHE H 1 16 PHE HA . . 3.000 2.755 2.752 2.756 . 0 0 "[ . 1 . 2]" 1
59 1 16 PHE HA 1 16 PHE HD1 . . 4.500 1.883 1.868 1.905 . 0 0 "[ . 1 . 2]" 1
60 1 16 PHE HA 1 16 PHE HD2 . . 4.500 4.655 4.650 4.663 0.163 8 0 "[ . 1 . 2]" 1
61 1 16 PHE H 1 16 PHE HB2 . . 3.500 2.537 2.523 2.558 . 0 0 "[ . 1 . 2]" 1
62 1 16 PHE HB2 1 16 PHE HD1 . . 3.500 3.628 3.622 3.639 0.139 16 0 "[ . 1 . 2]" 1
63 1 16 PHE HB2 1 16 PHE HD2 . . 3.500 2.450 2.432 2.458 . 0 0 "[ . 1 . 2]" 1
64 1 16 PHE HB2 1 16 PHE HE1 . . 5.200 5.392 5.389 5.399 0.199 16 0 "[ . 1 . 2]" 1
65 1 16 PHE HB2 1 16 PHE HE2 . . 5.200 4.679 4.670 4.684 . 0 0 "[ . 1 . 2]" 1
66 1 16 PHE H 1 16 PHE HB3 . . 3.500 3.593 3.592 3.594 0.094 7 0 "[ . 1 . 2]" 1
67 1 16 PHE HB3 1 16 PHE HD1 . . 3.500 3.182 3.157 3.192 . 0 0 "[ . 1 . 2]" 1
68 1 16 PHE HB3 1 16 PHE HD2 . . 3.500 3.008 2.997 3.034 . 0 0 "[ . 1 . 2]" 1
69 1 16 PHE HB3 1 16 PHE HE1 . . 5.200 5.103 5.088 5.109 . 0 0 "[ . 1 . 2]" 1
70 1 16 PHE HB3 1 16 PHE HE2 . . 5.200 4.996 4.989 5.012 . 0 0 "[ . 1 . 2]" 1
71 1 2 ALA H 1 3 ALA H . . 3.000 2.493 1.921 2.914 . 0 0 "[ . 1 . 2]" 1
72 1 3 ALA H 1 4 LEU H . . 3.000 2.456 2.272 2.674 . 0 0 "[ . 1 . 2]" 1
73 1 4 LEU H 1 5 GLN H . . 3.000 2.283 2.282 2.284 . 0 0 "[ . 1 . 2]" 1
74 1 8 PHE H 1 9 ALA H . . 3.000 2.543 2.398 2.710 . 0 0 "[ . 1 . 2]" 1
75 1 9 ALA H 1 10 MET H . . 3.000 2.483 2.373 2.961 . 0 0 "[ . 1 . 2]" 1
76 1 13 ALA H 1 14 TYR H . . 3.000 2.721 2.642 2.807 . 0 0 "[ . 1 . 2]" 1
77 1 14 TYR H 1 15 ARG H . . 3.000 2.224 2.216 2.229 . 0 0 "[ . 1 . 2]" 1
78 1 15 ARG H 1 16 PHE H . . 3.000 2.690 2.683 2.702 . 0 0 "[ . 1 . 2]" 1
79 1 2 ALA HA 1 3 ALA H . . 3.500 3.317 2.854 3.493 . 0 0 "[ . 1 . 2]" 1
80 1 3 ALA HA 1 4 LEU H . . 3.500 3.466 3.461 3.482 . 0 0 "[ . 1 . 2]" 1
81 1 3 ALA MB 1 4 LEU H . . 5.000 2.895 2.819 2.965 . 0 0 "[ . 1 . 2]" 1
82 1 4 LEU HA 1 5 GLN H . . 3.500 3.393 3.392 3.395 . 0 0 "[ . 1 . 2]" 1
83 1 4 LEU HG 1 5 GLN H . . 5.000 4.316 2.524 4.946 . 0 0 "[ . 1 . 2]" 1
84 1 4 LEU QB 1 5 GLN H . . 5.000 3.217 3.082 3.707 . 0 0 "[ . 1 . 2]" 1
85 1 5 GLN HA 1 6 ILE H . . 3.500 3.405 3.401 3.406 . 0 0 "[ . 1 . 2]" 1
86 1 6 ILE MG 1 7 PRO HA . . 5.000 2.941 2.940 2.942 . 0 0 "[ . 1 . 2]" 1
87 1 6 ILE MG 1 7 PRO HG2 . . 5.000 4.347 4.345 4.364 . 0 0 "[ . 1 . 2]" 1
88 1 6 ILE MG 1 7 PRO QD . . 5.000 2.012 2.009 2.034 . 0 0 "[ . 1 . 2]" 1
89 1 6 ILE H 1 7 PRO HA . . 5.000 5.284 5.282 5.298 0.298 8 0 "[ . 1 . 2]" 1
90 1 7 PRO HB3 1 8 PHE H . . 5.000 4.300 3.909 4.331 . 0 0 "[ . 1 . 2]" 1
91 1 6 ILE H 1 7 PRO QD . . 5.000 1.758 1.756 1.773 . 0 0 "[ . 1 . 2]" 1
92 1 8 PHE HA 1 9 ALA H . . 3.500 3.499 3.470 3.506 0.006 8 0 "[ . 1 . 2]" 1
93 1 8 PHE HB2 1 9 ALA H . . 5.000 4.062 3.997 4.128 . 0 0 "[ . 1 . 2]" 1
94 1 8 PHE HB3 1 9 ALA H . . 5.000 2.835 2.781 2.961 . 0 0 "[ . 1 . 2]" 1
95 1 8 PHE HD1 1 9 ALA H . . 5.000 4.984 4.956 5.004 0.004 8 0 "[ . 1 . 2]" 1
96 1 8 PHE HD2 1 9 ALA H . . 5.000 4.422 4.381 4.607 . 0 0 "[ . 1 . 2]" 1
97 1 11 GLN HA 1 12 MET H . . 3.500 3.469 3.465 3.477 . 0 0 "[ . 1 . 2]" 1
98 1 13 ALA HA 1 14 TYR H . . 3.500 3.526 3.521 3.534 0.034 6 0 "[ . 1 . 2]" 1
99 1 13 ALA MB 1 14 TYR H . . 5.000 2.676 2.570 2.743 . 0 0 "[ . 1 . 2]" 1
100 1 14 TYR HA 1 15 ARG H . . 3.500 3.484 3.478 3.486 . 0 0 "[ . 1 . 2]" 1
101 1 13 ALA H 1 14 TYR QB . . 5.000 4.711 4.630 4.808 . 0 0 "[ . 1 . 2]" 1
102 1 14 TYR QB 1 15 ARG H . . 5.000 3.459 3.453 3.474 . 0 0 "[ . 1 . 2]" 1
103 1 15 ARG HA 1 16 PHE H . . 3.500 3.437 3.430 3.440 . 0 0 "[ . 1 . 2]" 1
104 1 15 ARG HB2 1 16 PHE H . . 5.000 3.784 3.555 4.130 . 0 0 "[ . 1 . 2]" 1
105 1 15 ARG HB3 1 16 PHE H . . 5.000 3.215 3.052 3.335 . 0 0 "[ . 1 . 2]" 1
106 1 3 ALA H 1 4 LEU QB . . 5.000 4.409 4.052 4.809 . 0 0 "[ . 1 . 2]" 1
107 1 4 LEU QB 1 6 ILE H . . 5.000 4.633 4.570 4.782 . 0 0 "[ . 1 . 2]" 1
108 1 8 PHE QB 1 11 GLN H . . 5.000 4.998 4.956 5.008 0.008 18 0 "[ . 1 . 2]" 1
109 1 14 TYR H 1 16 PHE H . . 4.000 3.930 3.920 3.944 . 0 0 "[ . 1 . 2]" 1
110 1 13 ALA H 1 15 ARG H . . 4.000 3.899 3.843 3.942 . 0 0 "[ . 1 . 2]" 1
111 1 14 TYR HA 1 16 PHE H . . 4.000 3.591 3.563 3.599 . 0 0 "[ . 1 . 2]" 1
112 1 12 MET HA 1 14 TYR H . . 4.000 4.066 4.062 4.077 0.077 16 0 "[ . 1 . 2]" 1
113 1 14 TYR HD1 1 15 ARG HA . . 5.000 4.313 4.287 4.330 . 0 0 "[ . 1 . 2]" 1
114 1 14 TYR HD2 1 15 ARG HA . . 5.000 4.385 4.365 4.418 . 0 0 "[ . 1 . 2]" 1
115 1 12 MET HA 1 14 TYR QE . . 5.000 4.669 4.664 4.677 . 0 0 "[ . 1 . 2]" 1
116 1 13 ALA HA 1 16 PHE HD1 . . 5.000 5.019 5.014 5.023 0.023 16 0 "[ . 1 . 2]" 1
117 1 13 ALA HA 1 16 PHE HD2 . . 5.000 3.475 3.416 3.557 . 0 0 "[ . 1 . 2]" 1
118 1 13 ALA HA 1 16 PHE HE1 . . 5.000 4.470 4.406 4.517 . 0 0 "[ . 1 . 2]" 1
119 1 13 ALA HA 1 16 PHE HE2 . . 5.000 2.617 2.610 2.626 . 0 0 "[ . 1 . 2]" 1
120 1 14 TYR HD1 1 16 PHE H . . 5.000 5.049 5.045 5.052 0.052 13 0 "[ . 1 . 2]" 1
121 1 6 ILE MG 1 9 ALA H . . 5.000 4.666 4.577 4.812 . 0 0 "[ . 1 . 2]" 1
122 1 13 ALA HA 1 16 PHE H . . 4.500 4.275 4.245 4.314 . 0 0 "[ . 1 . 2]" 1
123 1 10 MET HA 1 14 TYR H . . 4.500 4.503 4.502 4.503 0.003 6 0 "[ . 1 . 2]" 1
124 1 11 GLN HA 1 15 ARG H . . 4.500 4.532 4.528 4.541 0.041 5 0 "[ . 1 . 2]" 1
125 1 8 PHE HA 1 12 MET H . . 4.500 4.311 4.006 4.496 . 0 0 "[ . 1 . 2]" 1
126 1 5 GLN HE21 1 5 GLN HG2 . . 3.500 2.170 2.117 2.268 . 0 0 "[ . 1 . 2]" 1
127 1 5 GLN HE22 1 5 GLN HG2 . . 3.500 3.457 3.437 3.495 . 0 0 "[ . 1 . 2]" 1
128 1 11 GLN HE21 1 11 GLN HG2 . . 3.500 2.182 2.123 2.239 . 0 0 "[ . 1 . 2]" 1
129 1 11 GLN HE22 1 11 GLN HG2 . . 3.500 3.462 3.439 3.484 . 0 0 "[ . 1 . 2]" 1
130 1 11 GLN HE22 1 12 MET HG3 . . 4.000 3.717 2.782 3.999 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 5
_Distance_constraint_stats_list.Viol_count 1
_Distance_constraint_stats_list.Viol_total 0.005
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0003
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 6 ILE 0.000 0.000 5 0 "[ . 1 . 2]"
1 8 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 MET 0.000 0.000 5 0 "[ . 1 . 2]"
1 11 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 PHE 0.000 0.000 . 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 6 ILE O 1 10 MET H . . 3.000 2.914 2.769 3.000 0.000 5 0 "[ . 1 . 2]" 2
2 1 8 PHE O 1 12 MET H . . 3.000 2.605 2.224 2.788 . 0 0 "[ . 1 . 2]" 2
3 1 9 ALA O 1 13 ALA H . . 3.000 2.626 2.309 2.780 . 0 0 "[ . 1 . 2]" 2
4 1 11 GLN O 1 15 ARG H . . 3.000 2.653 2.635 2.664 . 0 0 "[ . 1 . 2]" 2
5 1 12 MET O 1 16 PHE H . . 3.000 2.567 2.422 2.757 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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