NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
521870 |
2le3   |
17690 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2le3
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 179
_Distance_constraint_stats_list.Viol_count 474
_Distance_constraint_stats_list.Viol_total 1102.667
_Distance_constraint_stats_list.Viol_max 0.358
_Distance_constraint_stats_list.Viol_rms 0.0521
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0154
_Distance_constraint_stats_list.Viol_average_violations_only 0.1163
_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 8 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 PHE 1.884 0.279 6 0 "[ . 1 . 2]"
1 11 GLN 6.078 0.279 6 0 "[ . 1 . 2]"
1 12 PHE 10.007 0.358 14 0 "[ . 1 . 2]"
1 13 THR 15.556 0.358 14 0 "[ . 1 . 2]"
1 14 VAL 4.752 0.314 6 0 "[ . 1 . 2]"
1 15 THR 5.071 0.282 4 0 "[ . 1 . 2]"
1 17 ASP 0.837 0.226 6 0 "[ . 1 . 2]"
1 18 GLY 5.907 0.282 4 0 "[ . 1 . 2]"
1 19 ILE 4.791 0.310 16 0 "[ . 1 . 2]"
1 20 ASP 3.056 0.152 9 0 "[ . 1 . 2]"
1 21 LEU 4.251 0.231 7 0 "[ . 1 . 2]"
1 22 ARG 4.338 0.189 13 0 "[ . 1 . 2]"
1 23 LEU 7.458 0.264 15 0 "[ . 1 . 2]"
1 24 SER 2.878 0.191 17 0 "[ . 1 . 2]"
1 25 HIS 0.243 0.046 3 0 "[ . 1 . 2]"
1 26 GLU 0.044 0.040 7 0 "[ . 1 . 2]"
1 27 ALA 0.645 0.090 9 0 "[ . 1 . 2]"
1 28 LEU 0.217 0.046 3 0 "[ . 1 . 2]"
1 29 ARG 4.462 0.288 11 0 "[ . 1 . 2]"
1 30 GLN 1.279 0.090 9 0 "[ . 1 . 2]"
1 31 ILE 2.599 0.146 19 0 "[ . 1 . 2]"
1 32 TYR 4.470 0.288 11 0 "[ . 1 . 2]"
1 33 LEU 1.540 0.086 9 0 "[ . 1 . 2]"
1 34 SER 3.672 0.146 19 0 "[ . 1 . 2]"
1 35 GLY 2.391 0.165 6 0 "[ . 1 . 2]"
1 36 LEU 3.097 0.165 6 0 "[ . 1 . 2]"
1 37 HIS 0.490 0.047 14 0 "[ . 1 . 2]"
1 38 SER 0.391 0.117 19 0 "[ . 1 . 2]"
1 39 TRP 0.002 0.002 19 0 "[ . 1 . 2]"
1 40 LYS 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 9 ALA H 1 10 PHE H 2.500 . 2.900 2.281 1.818 2.666 . 0 0 "[ . 1 . 2]" 1
2 1 10 PHE H 1 11 GLN H 4.000 . 5.000 4.317 4.235 4.386 . 0 0 "[ . 1 . 2]" 1
3 1 11 GLN H 1 12 PHE H 4.000 . 6.000 4.371 4.345 4.391 . 0 0 "[ . 1 . 2]" 1
4 1 11 GLN H 1 22 ARG H 2.500 . 2.900 2.959 2.914 3.041 0.141 14 0 "[ . 1 . 2]" 1
5 1 12 PHE H 1 13 THR H 4.000 . 5.000 4.254 4.223 4.296 . 0 0 "[ . 1 . 2]" 1
6 1 13 THR H 1 14 VAL H 4.000 . 5.000 4.370 4.343 4.419 . 0 0 "[ . 1 . 2]" 1
7 1 13 THR H 1 20 ASP H 2.500 . 2.900 2.988 2.973 3.023 0.123 6 0 "[ . 1 . 2]" 1
8 1 15 THR H 1 18 GLY H 2.500 . 2.900 3.154 3.123 3.182 0.282 4 0 "[ . 1 . 2]" 1
9 1 15 THR H 1 17 ASP H 4.000 . 5.000 4.723 4.497 4.861 . 0 0 "[ . 1 . 2]" 1
10 1 17 ASP H 1 18 GLY H 2.500 . 2.900 2.604 2.444 2.673 . 0 0 "[ . 1 . 2]" 1
11 1 18 GLY H 1 19 ILE H 4.000 . 5.000 4.236 4.211 4.270 . 0 0 "[ . 1 . 2]" 1
12 1 19 ILE H 1 20 ASP H 4.000 . 5.000 4.339 4.328 4.350 . 0 0 "[ . 1 . 2]" 1
13 1 20 ASP H 1 21 LEU H 4.000 . 5.000 4.417 4.393 4.446 . 0 0 "[ . 1 . 2]" 1
14 1 21 LEU H 1 22 ARG H 4.000 . 5.000 4.129 4.089 4.176 . 0 0 "[ . 1 . 2]" 1
15 1 24 SER H 1 27 ALA H 4.000 . 5.000 3.806 3.739 3.890 . 0 0 "[ . 1 . 2]" 1
16 1 24 SER H 1 25 HIS H 4.000 . 5.000 4.612 4.579 4.636 . 0 0 "[ . 1 . 2]" 1
17 1 25 HIS H 1 28 LEU H 4.000 . 5.000 4.991 4.918 5.046 0.046 3 0 "[ . 1 . 2]" 1
18 1 26 GLU H 1 27 ALA H 2.500 . 2.900 2.548 2.487 2.580 . 0 0 "[ . 1 . 2]" 1
19 1 24 SER H 1 26 GLU H 4.000 . 5.000 4.953 4.869 5.040 0.040 7 0 "[ . 1 . 2]" 1
20 1 26 GLU H 1 28 LEU H 4.000 . 5.000 3.961 3.915 4.015 . 0 0 "[ . 1 . 2]" 1
21 1 27 ALA H 1 28 LEU H 2.500 . 2.900 2.568 2.480 2.607 . 0 0 "[ . 1 . 2]" 1
22 1 28 LEU H 1 29 ARG H 2.500 . 2.900 2.555 2.488 2.602 . 0 0 "[ . 1 . 2]" 1
23 1 29 ARG H 1 30 GLN H 2.500 . 2.900 2.756 2.685 2.814 . 0 0 "[ . 1 . 2]" 1
24 1 30 GLN H 1 31 ILE H 2.500 . 2.900 2.545 2.502 2.595 . 0 0 "[ . 1 . 2]" 1
25 1 30 GLN H 1 32 TYR H 4.000 . 5.000 4.306 4.194 4.416 . 0 0 "[ . 1 . 2]" 1
26 1 27 ALA H 1 30 GLN H 4.000 . 5.000 5.023 4.911 5.090 0.090 9 0 "[ . 1 . 2]" 1
27 1 31 ILE H 1 32 TYR H 2.500 . 2.900 2.873 2.840 2.908 0.008 18 0 "[ . 1 . 2]" 1
28 1 31 ILE H 1 33 LEU H 4.000 . 5.000 4.435 4.382 4.506 . 0 0 "[ . 1 . 2]" 1
29 1 32 TYR H 1 33 LEU H 2.500 . 2.900 2.752 2.678 2.821 . 0 0 "[ . 1 . 2]" 1
30 1 32 TYR H 1 34 SER H 4.000 . 5.000 4.172 4.105 4.231 . 0 0 "[ . 1 . 2]" 1
31 1 33 LEU H 1 34 SER H 2.500 . 2.900 2.756 2.711 2.794 . 0 0 "[ . 1 . 2]" 1
32 1 33 LEU H 1 35 GLY H 4.000 . 5.000 4.093 4.005 4.182 . 0 0 "[ . 1 . 2]" 1
33 1 34 SER H 1 36 LEU H 4.000 . 5.000 4.034 3.970 4.102 . 0 0 "[ . 1 . 2]" 1
34 1 34 SER H 1 35 GLY H 2.500 . 2.900 2.634 2.583 2.705 . 0 0 "[ . 1 . 2]" 1
35 1 35 GLY H 1 36 LEU H 2.500 . 2.900 2.481 2.429 2.565 . 0 0 "[ . 1 . 2]" 1
36 1 35 GLY H 1 37 HIS H 4.000 . 5.000 4.081 4.004 4.185 . 0 0 "[ . 1 . 2]" 1
37 1 33 LEU H 1 36 LEU H 4.000 . 5.000 4.602 4.476 4.712 . 0 0 "[ . 1 . 2]" 1
38 1 36 LEU H 1 37 HIS H 2.500 . 2.900 2.691 2.657 2.746 . 0 0 "[ . 1 . 2]" 1
39 1 37 HIS H 1 38 SER H 2.500 . 2.900 2.395 2.345 2.454 . 0 0 "[ . 1 . 2]" 1
40 1 37 HIS H 1 39 TRP H 4.000 . 5.000 4.133 3.951 4.263 . 0 0 "[ . 1 . 2]" 1
41 1 38 SER H 1 39 TRP H 2.500 . 2.900 2.698 2.615 2.788 . 0 0 "[ . 1 . 2]" 1
42 1 8 VAL HA 1 10 PHE H 4.000 . 5.000 3.874 3.538 4.316 . 0 0 "[ . 1 . 2]" 1
43 1 9 ALA HA 1 10 PHE H 4.000 . 5.000 3.501 3.402 3.579 . 0 0 "[ . 1 . 2]" 1
44 1 10 PHE H 1 23 LEU HA 4.000 . 5.000 4.897 4.742 5.138 0.138 14 0 "[ . 1 . 2]" 1
45 1 10 PHE H 1 11 GLN HA 4.000 . 5.000 4.857 4.786 4.915 . 0 0 "[ . 1 . 2]" 1
46 1 10 PHE HA 1 11 GLN H 2.500 . 2.900 2.177 2.147 2.202 . 0 0 "[ . 1 . 2]" 1
47 1 11 GLN H 1 23 LEU HA 3.000 . 3.500 3.643 3.560 3.754 0.254 14 0 "[ . 1 . 2]" 1
48 1 11 GLN HA 1 12 PHE H 2.500 . 2.900 2.161 2.129 2.182 . 0 0 "[ . 1 . 2]" 1
49 1 12 PHE HA 1 13 THR H 2.500 . 2.900 2.187 2.159 2.269 . 0 0 "[ . 1 . 2]" 1
50 1 13 THR H 1 21 LEU HA 3.000 . 3.500 3.626 3.488 3.731 0.231 7 0 "[ . 1 . 2]" 1
51 1 13 THR HA 1 14 VAL H 2.500 . 2.900 2.125 2.099 2.161 . 0 0 "[ . 1 . 2]" 1
52 1 14 VAL HA 1 15 THR H 2.500 . 2.900 2.197 2.176 2.216 . 0 0 "[ . 1 . 2]" 1
53 1 15 THR H 1 19 ILE HA 3.000 . 3.500 2.743 2.583 2.829 . 0 0 "[ . 1 . 2]" 1
54 1 17 ASP HA 1 18 GLY H 3.000 . 3.500 3.513 3.494 3.531 0.031 3 0 "[ . 1 . 2]" 1
55 1 18 GLY QA 1 19 ILE H . . 2.900 2.159 2.143 2.183 . 0 0 "[ . 1 . 2]" 1
56 1 19 ILE HA 1 20 ASP H 2.500 . 2.900 2.225 2.200 2.250 . 0 0 "[ . 1 . 2]" 1
57 1 12 PHE HA 1 20 ASP H 4.000 . 5.000 4.607 4.516 4.788 . 0 0 "[ . 1 . 2]" 1
58 1 14 VAL HA 1 20 ASP H 3.000 . 3.500 3.453 3.352 3.511 0.011 4 0 "[ . 1 . 2]" 1
59 1 12 PHE HA 1 21 LEU H 4.000 . 5.000 4.947 4.863 5.011 0.011 5 0 "[ . 1 . 2]" 1
60 1 20 ASP HA 1 21 LEU H 2.500 . 2.900 2.228 2.206 2.254 . 0 0 "[ . 1 . 2]" 1
61 1 21 LEU HA 1 22 ARG H 2.500 . 2.900 2.116 2.089 2.146 . 0 0 "[ . 1 . 2]" 1
62 1 11 GLN HA 1 22 ARG H 4.000 . 5.000 4.696 4.637 4.770 . 0 0 "[ . 1 . 2]" 1
63 1 12 PHE HA 1 22 ARG H 3.000 . 3.500 3.621 3.563 3.689 0.189 13 0 "[ . 1 . 2]" 1
64 1 22 ARG HA 1 23 LEU H 2.500 . 2.900 2.188 2.173 2.214 . 0 0 "[ . 1 . 2]" 1
65 1 23 LEU HA 1 24 SER H 2.500 . 2.900 2.155 2.137 2.178 . 0 0 "[ . 1 . 2]" 1
66 1 24 SER HA 1 25 HIS H 3.000 . 3.500 2.265 2.202 2.307 . 0 0 "[ . 1 . 2]" 1
67 1 25 HIS HA 1 26 GLU H 4.000 . 5.000 3.450 3.429 3.478 . 0 0 "[ . 1 . 2]" 1
68 1 26 GLU HA 1 27 ALA H 4.000 . 5.000 3.526 3.509 3.538 . 0 0 "[ . 1 . 2]" 1
69 1 27 ALA HA 1 28 LEU H 4.000 . 5.000 3.471 3.449 3.484 . 0 0 "[ . 1 . 2]" 1
70 1 25 HIS HA 1 28 LEU H 3.000 . 3.500 3.381 3.325 3.455 . 0 0 "[ . 1 . 2]" 1
71 1 28 LEU HA 1 29 ARG H 4.000 . 5.000 3.518 3.507 3.531 . 0 0 "[ . 1 . 2]" 1
72 1 26 GLU HA 1 29 ARG H 3.000 . 3.500 3.224 3.104 3.321 . 0 0 "[ . 1 . 2]" 1
73 1 29 ARG HA 1 30 GLN H 4.000 . 5.000 3.558 3.534 3.584 . 0 0 "[ . 1 . 2]" 1
74 1 30 GLN HA 1 31 ILE H 3.000 . 3.500 3.532 3.518 3.553 0.053 11 0 "[ . 1 . 2]" 1
75 1 29 ARG HA 1 32 TYR H 3.000 . 3.500 3.723 3.653 3.788 0.288 11 0 "[ . 1 . 2]" 1
76 1 31 ILE HA 1 32 TYR H 4.000 . 5.000 3.613 3.601 3.630 . 0 0 "[ . 1 . 2]" 1
77 1 32 TYR HA 1 33 LEU H 4.000 . 5.000 3.564 3.548 3.585 . 0 0 "[ . 1 . 2]" 1
78 1 30 GLN HA 1 33 LEU H 4.000 . 5.000 3.890 3.834 3.943 . 0 0 "[ . 1 . 2]" 1
79 1 33 LEU HA 1 34 SER H 3.000 . 3.500 3.577 3.563 3.586 0.086 9 0 "[ . 1 . 2]" 1
80 1 31 ILE HA 1 34 SER H 3.000 . 3.500 3.598 3.538 3.646 0.146 19 0 "[ . 1 . 2]" 1
81 1 35 GLY H 1 36 LEU HA 4.000 . 5.000 5.111 5.072 5.165 0.165 6 0 "[ . 1 . 2]" 1
82 1 34 SER HA 1 35 GLY H 3.000 . 3.500 3.508 3.494 3.523 0.023 14 0 "[ . 1 . 2]" 1
83 1 35 GLY QA 1 36 LEU H 4.000 . 5.000 2.718 2.692 2.761 . 0 0 "[ . 1 . 2]" 1
84 1 36 LEU HA 1 37 HIS H 3.000 . 3.500 3.524 3.503 3.547 0.047 14 0 "[ . 1 . 2]" 1
85 1 36 LEU HA 1 38 SER H 4.000 . 5.000 4.167 3.862 4.326 . 0 0 "[ . 1 . 2]" 1
86 1 9 ALA H 1 9 ALA MB 2.500 . 3.400 2.210 2.009 2.494 . 0 0 "[ . 1 . 2]" 1
87 1 9 ALA MB 1 10 PHE H 2.500 . 3.400 2.799 2.445 3.102 . 0 0 "[ . 1 . 2]" 1
88 1 27 ALA H 1 27 ALA MB 2.500 . 3.400 2.116 2.027 2.285 . 0 0 "[ . 1 . 2]" 1
89 1 27 ALA MB 1 28 LEU H 2.500 . 3.400 2.695 2.566 2.795 . 0 0 "[ . 1 . 2]" 1
90 1 9 ALA H 1 9 ALA HA 3.000 . 3.500 2.902 2.851 2.963 . 0 0 "[ . 1 . 2]" 1
91 1 10 PHE H 1 10 PHE HA 2.500 . 2.900 2.928 2.915 2.948 0.048 4 0 "[ . 1 . 2]" 1
92 1 10 PHE H 1 10 PHE QB 3.000 . 3.500 3.024 2.470 3.309 . 0 0 "[ . 1 . 2]" 1
93 1 11 GLN H 1 11 GLN HA 3.000 . 3.500 2.965 2.957 2.975 . 0 0 "[ . 1 . 2]" 1
94 1 11 GLN H 1 11 GLN QB 3.000 . 3.500 2.589 2.425 2.652 . 0 0 "[ . 1 . 2]" 1
95 1 10 PHE QB 1 11 GLN H 3.000 . 3.500 3.208 2.827 3.779 0.279 6 0 "[ . 1 . 2]" 1
96 1 12 PHE H 1 12 PHE QB 3.000 . 3.500 2.382 2.350 2.475 . 0 0 "[ . 1 . 2]" 1
97 1 12 PHE H 1 12 PHE HA 3.000 . 3.500 2.955 2.950 2.968 . 0 0 "[ . 1 . 2]" 1
98 1 11 GLN QB 1 12 PHE H 3.000 . 3.500 3.289 3.029 3.693 0.193 9 0 "[ . 1 . 2]" 1
99 1 12 PHE QB 1 13 THR H 3.000 . 3.500 3.830 3.801 3.858 0.358 14 0 "[ . 1 . 2]" 1
100 1 13 THR H 1 13 THR HA 3.000 . 3.500 2.968 2.957 2.975 . 0 0 "[ . 1 . 2]" 1
101 1 13 THR H 1 13 THR HB 3.000 . 3.500 3.190 2.980 3.675 0.175 20 0 "[ . 1 . 2]" 1
102 1 13 THR HB 1 14 VAL H 3.000 . 3.500 3.651 3.236 3.814 0.314 6 0 "[ . 1 . 2]" 1
103 1 14 VAL H 1 14 VAL HB 2.500 . 2.900 2.610 2.384 2.875 . 0 0 "[ . 1 . 2]" 1
104 1 14 VAL H 1 14 VAL HA 2.500 . 2.900 2.934 2.927 2.941 0.041 2 0 "[ . 1 . 2]" 1
105 1 14 VAL HB 1 15 THR H 4.000 . 5.000 4.311 4.263 4.370 . 0 0 "[ . 1 . 2]" 1
106 1 17 ASP H 1 17 ASP HA 3.000 . 3.500 2.868 2.841 2.902 . 0 0 "[ . 1 . 2]" 1
107 1 17 ASP H 1 17 ASP QB 2.500 . 2.900 2.357 2.250 2.669 . 0 0 "[ . 1 . 2]" 1
108 1 17 ASP QB 1 18 GLY H 3.000 . 3.500 3.220 3.089 3.726 0.226 6 0 "[ . 1 . 2]" 1
109 1 19 ILE H 1 19 ILE HB 3.000 . 3.500 3.740 3.705 3.810 0.310 16 0 "[ . 1 . 2]" 1
110 1 19 ILE H 1 19 ILE HA 3.000 . 3.500 2.934 2.916 2.941 . 0 0 "[ . 1 . 2]" 1
111 1 20 ASP H 1 20 ASP HA 3.000 . 3.500 2.963 2.958 2.968 . 0 0 "[ . 1 . 2]" 1
112 1 20 ASP H 1 20 ASP QB 3.000 . 3.500 2.562 2.521 2.614 . 0 0 "[ . 1 . 2]" 1
113 1 19 ILE HB 1 20 ASP H 3.000 . 3.500 2.759 2.658 2.827 . 0 0 "[ . 1 . 2]" 1
114 1 13 THR HB 1 20 ASP H 4.000 . 5.000 3.971 3.623 4.610 . 0 0 "[ . 1 . 2]" 1
115 1 21 LEU H 1 21 LEU HA 3.000 . 3.500 2.940 2.928 2.956 . 0 0 "[ . 1 . 2]" 1
116 1 20 ASP QB 1 21 LEU H . . 3.500 3.333 2.965 3.652 0.152 9 0 "[ . 1 . 2]" 1
117 1 21 LEU H 1 21 LEU QB . . 2.900 2.698 2.541 3.131 0.231 10 0 "[ . 1 . 2]" 1
118 1 21 LEU QB 1 22 ARG H 3.000 . 3.500 3.309 3.225 3.380 . 0 0 "[ . 1 . 2]" 1
119 1 12 PHE QB 1 22 ARG H 4.000 . 5.000 4.711 4.619 4.938 . 0 0 "[ . 1 . 2]" 1
120 1 23 LEU H 1 23 LEU QB 2.500 . 2.900 2.776 2.566 3.164 0.264 15 0 "[ . 1 . 2]" 1
121 1 23 LEU H 1 23 LEU HA 3.000 . 3.500 2.933 2.913 2.950 . 0 0 "[ . 1 . 2]" 1
122 1 22 ARG QB 1 23 LEU H 3.000 . 3.500 3.171 2.908 3.664 0.164 13 0 "[ . 1 . 2]" 1
123 1 24 SER H 1 24 SER HA 3.000 . 3.500 2.875 2.866 2.890 . 0 0 "[ . 1 . 2]" 1
124 1 24 SER H 1 24 SER QB 3.000 . 3.500 2.397 2.235 2.709 . 0 0 "[ . 1 . 2]" 1
125 1 23 LEU QB 1 24 SER H 2.500 . 2.900 3.040 2.943 3.091 0.191 17 0 "[ . 1 . 2]" 1
126 1 25 HIS H 1 25 HIS HA 3.000 . 3.500 2.803 2.788 2.826 . 0 0 "[ . 1 . 2]" 1
127 1 25 HIS H 1 25 HIS QB 2.500 . 2.900 2.351 2.158 2.457 . 0 0 "[ . 1 . 2]" 1
128 1 24 SER QB 1 25 HIS H 2.500 . 2.900 2.738 2.588 2.927 0.027 19 0 "[ . 1 . 2]" 1
129 1 24 SER QB 1 26 GLU H 4.000 . 5.000 2.602 2.186 2.965 . 0 0 "[ . 1 . 2]" 1
130 1 26 GLU H 1 26 GLU HA 3.000 . 3.500 2.850 2.845 2.857 . 0 0 "[ . 1 . 2]" 1
131 1 26 GLU H 1 26 GLU QB 2.500 . 2.900 2.352 2.235 2.429 . 0 0 "[ . 1 . 2]" 1
132 1 25 HIS QB 1 26 GLU H 3.000 . 3.500 2.811 2.718 2.885 . 0 0 "[ . 1 . 2]" 1
133 1 27 ALA H 1 27 ALA HA 3.000 . 3.500 2.817 2.802 2.868 . 0 0 "[ . 1 . 2]" 1
134 1 26 GLU QB 1 27 ALA H 3.000 . 3.500 2.628 2.533 2.702 . 0 0 "[ . 1 . 2]" 1
135 1 24 SER QB 1 27 ALA H 4.000 . 5.000 3.133 2.446 3.625 . 0 0 "[ . 1 . 2]" 1
136 1 28 LEU H 1 28 LEU HA 3.000 . 3.500 2.860 2.848 2.874 . 0 0 "[ . 1 . 2]" 1
137 1 28 LEU H 1 28 LEU QB 2.500 . 2.900 2.374 2.216 2.487 . 0 0 "[ . 1 . 2]" 1
138 1 28 LEU QB 1 29 ARG H . . 2.900 2.603 2.540 2.713 . 0 0 "[ . 1 . 2]" 1
139 1 29 ARG H 1 29 ARG QB 2.500 . 2.900 2.294 2.231 2.399 . 0 0 "[ . 1 . 2]" 1
140 1 29 ARG H 1 29 ARG HA 2.500 . 2.900 2.811 2.800 2.819 . 0 0 "[ . 1 . 2]" 1
141 1 29 ARG QB 1 30 GLN H 3.000 . 3.500 2.633 2.556 2.696 . 0 0 "[ . 1 . 2]" 1
142 1 30 GLN H 1 30 GLN HA 3.000 . 3.500 2.857 2.848 2.870 . 0 0 "[ . 1 . 2]" 1
143 1 30 GLN H 1 30 GLN QB 2.500 . 2.900 2.345 2.048 2.422 . 0 0 "[ . 1 . 2]" 1
144 1 30 GLN QB 1 31 ILE H 3.000 . 3.500 2.534 2.431 2.686 . 0 0 "[ . 1 . 2]" 1
145 1 31 ILE H 1 31 ILE HA 3.000 . 3.500 2.808 2.800 2.843 . 0 0 "[ . 1 . 2]" 1
146 1 31 ILE H 1 31 ILE HB 2.500 . 2.900 2.399 2.357 2.472 . 0 0 "[ . 1 . 2]" 1
147 1 32 TYR H 1 32 TYR QB . . 2.900 2.255 2.234 2.283 . 0 0 "[ . 1 . 2]" 1
148 1 31 ILE HB 1 32 TYR H 3.000 . 3.500 2.661 2.577 2.723 . 0 0 "[ . 1 . 2]" 1
149 1 32 TYR H 1 32 TYR HA 2.500 . 2.900 2.827 2.818 2.849 . 0 0 "[ . 1 . 2]" 1
150 1 28 LEU QB 1 32 TYR H 4.000 . 5.000 4.569 4.388 4.661 . 0 0 "[ . 1 . 2]" 1
151 1 33 LEU H 1 33 LEU QB . . 2.900 2.343 2.214 2.405 . 0 0 "[ . 1 . 2]" 1
152 1 32 TYR QB 1 33 LEU H 3.000 . 3.500 2.424 2.337 2.489 . 0 0 "[ . 1 . 2]" 1
153 1 33 LEU H 1 33 LEU HA 3.000 . 3.500 2.821 2.815 2.825 . 0 0 "[ . 1 . 2]" 1
154 1 33 LEU QB 1 34 SER H 2.500 . 2.900 2.581 2.517 2.722 . 0 0 "[ . 1 . 2]" 1
155 1 32 TYR QB 1 34 SER H 4.000 . 5.000 4.749 4.664 4.807 . 0 0 "[ . 1 . 2]" 1
156 1 34 SER H 1 34 SER HA 2.500 . 2.900 2.815 2.798 2.829 . 0 0 "[ . 1 . 2]" 1
157 1 34 SER H 1 34 SER QB 3.000 . 3.500 2.395 2.215 2.543 . 0 0 "[ . 1 . 2]" 1
158 1 34 SER QB 1 35 GLY H 3.000 . 3.500 2.910 2.567 3.446 . 0 0 "[ . 1 . 2]" 1
159 1 36 LEU H 1 36 LEU QB 2.500 . 2.900 2.239 2.218 2.258 . 0 0 "[ . 1 . 2]" 1
160 1 36 LEU H 1 36 LEU HA 2.500 . 2.900 2.793 2.781 2.799 . 0 0 "[ . 1 . 2]" 1
161 1 36 LEU H 1 38 SER QB 4.000 . 5.000 4.952 4.775 5.117 0.117 19 0 "[ . 1 . 2]" 1
162 1 37 HIS H 1 37 HIS HA 2.500 . 2.900 2.879 2.871 2.885 . 0 0 "[ . 1 . 2]" 1
163 1 36 LEU QB 1 37 HIS H 2.500 . 2.900 2.643 2.594 2.708 . 0 0 "[ . 1 . 2]" 1
164 1 37 HIS H 1 37 HIS QB 2.500 . 2.900 2.307 2.134 2.385 . 0 0 "[ . 1 . 2]" 1
165 1 38 SER H 1 38 SER QB 2.500 . 2.900 2.538 2.406 2.636 . 0 0 "[ . 1 . 2]" 1
166 1 38 SER H 1 38 SER HA 2.500 . 2.900 2.842 2.821 2.869 . 0 0 "[ . 1 . 2]" 1
167 1 37 HIS QB 1 38 SER H 3.000 . 3.500 2.845 2.722 3.138 . 0 0 "[ . 1 . 2]" 1
168 1 39 TRP H 1 39 TRP QB 3.000 . 3.500 2.241 2.134 2.348 . 0 0 "[ . 1 . 2]" 1
169 1 39 TRP H 1 39 TRP HA 2.500 . 2.900 2.852 2.835 2.902 0.002 19 0 "[ . 1 . 2]" 1
170 1 38 SER QB 1 39 TRP H 3.000 . 3.500 2.952 2.492 3.465 . 0 0 "[ . 1 . 2]" 1
171 1 39 TRP QB 1 40 LYS H 4.000 . 5.000 2.776 2.649 3.125 . 0 0 "[ . 1 . 2]" 1
172 1 10 PHE HA 1 23 LEU HA 2.500 . 3.000 2.491 2.345 2.652 . 0 0 "[ . 1 . 2]" 1
173 1 12 PHE HA 1 21 LEU HA 2.500 . 3.000 2.486 2.374 2.584 . 0 0 "[ . 1 . 2]" 1
174 1 14 VAL HA 1 19 ILE HA 2.500 . 3.000 2.330 2.302 2.357 . 0 0 "[ . 1 . 2]" 1
175 1 12 PHE QD 1 21 LEU QD 4.000 . 5.000 2.907 2.117 4.247 . 0 0 "[ . 1 . 2]" 1
176 1 14 VAL QG 1 19 ILE MD 4.000 . 5.000 4.402 3.759 4.974 . 0 0 "[ . 1 . 2]" 1
177 1 13 THR HB 1 20 ASP QB 4.000 . 5.000 2.822 2.380 3.668 . 0 0 "[ . 1 . 2]" 1
178 1 14 VAL QG 1 19 ILE HA 4.000 . 5.000 3.372 3.183 3.584 . 0 0 "[ . 1 . 2]" 1
179 1 10 PHE QB 1 23 LEU QD 4.000 . 5.000 2.529 1.918 4.453 . 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 1
_Distance_constraint_stats_list.Viol_count 1
_Distance_constraint_stats_list.Viol_total 0.044
_Distance_constraint_stats_list.Viol_max 0.002
_Distance_constraint_stats_list.Viol_rms 0.0005
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0022
_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 34 SER 0.002 0.002 2 0 "[ . 1 . 2]"
1 38 SER 0.002 0.002 2 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 34 SER O 1 38 SER HG 1.800 . 2.400 1.981 1.602 2.402 0.002 2 0 "[ . 1 . 2]" 2
stop_
save_
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