NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
382910 |
1jrf   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1jrf
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 271
_Distance_constraint_stats_list.Viol_count 703
_Distance_constraint_stats_list.Viol_total 8084.678
_Distance_constraint_stats_list.Viol_max 5.194
_Distance_constraint_stats_list.Viol_rms 0.4211
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0746
_Distance_constraint_stats_list.Viol_average_violations_only 0.5750
_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 2 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 SER 0.005 0.005 7 0 "[ . 1 . 2]"
1 4 ARG 0.005 0.005 7 0 "[ . 1 . 2]"
1 5 CYS 4.156 0.236 13 0 "[ . 1 . 2]"
1 6 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 GLY 4.005 0.313 18 0 "[ . 1 . 2]"
1 9 GLN 0.665 0.077 1 0 "[ . 1 . 2]"
1 10 PHE 5.419 0.276 11 0 "[ . 1 . 2]"
1 11 ARG 5.114 0.334 19 0 "[ . 1 . 2]"
1 12 CYS 2.618 0.334 19 0 "[ . 1 . 2]"
1 13 SER 4.491 0.237 11 0 "[ . 1 . 2]"
1 14 GLU 4.906 0.237 11 0 "[ . 1 . 2]"
1 15 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 PRO 0.968 0.132 13 0 "[ . 1 . 2]"
1 17 GLY 4.839 0.313 18 0 "[ . 1 . 2]"
1 18 ALA 3.946 0.278 18 0 "[ . 1 . 2]"
1 19 HIS 2.539 0.211 8 0 "[ . 1 . 2]"
1 20 GLY 2.419 0.211 8 0 "[ . 1 . 2]"
1 21 GLU 3.061 0.236 13 0 "[ . 1 . 2]"
1 22 CYS 1.192 0.107 4 0 "[ . 1 . 2]"
1 23 TYR 0.579 0.186 11 0 "[ . 1 . 2]"
1 24 PRO 0.020 0.020 18 0 "[ . 1 . 2]"
1 25 GLN 3.635 0.267 19 0 "[ . 1 . 2]"
1 26 ASP 1.641 0.186 11 0 "[ . 1 . 2]"
1 27 TRP 139.978 3.273 1 20 [+************-******]
1 28 LEU 9.331 0.278 18 0 "[ . 1 . 2]"
1 29 CYS 0.564 0.109 12 0 "[ . 1 . 2]"
1 30 ASP 190.059 5.194 1 20 [+*******-***********]
1 31 GLY 2.544 0.174 20 0 "[ . 1 . 2]"
1 32 HIS 79.401 2.624 13 20 [********-***+*******]
1 34 ASP 119.989 5.194 1 20 [+*****************-*]
1 35 CYS 0.732 0.076 16 0 "[ . 1 . 2]"
1 36 ASP 0.025 0.015 8 0 "[ . 1 . 2]"
1 37 ASP 0.167 0.034 17 0 "[ . 1 . 2]"
1 38 GLY 0.548 0.076 16 0 "[ . 1 . 2]"
1 39 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 ASP 162.902 4.847 15 20 [*******-******+*****]
1 41 GLU 41.234 2.196 15 20 [************-*+*****]
1 42 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 43 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 CYS 0.916 0.109 12 0 "[ . 1 . 2]"
1 45 GLY 0.085 0.032 15 0 "[ . 1 . 2]"
1 46 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 47 SER 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 2 SER H 1 2 SER HA . . 3.000 2.706 2.169 2.918 . 0 0 "[ . 1 . 2]" 1
2 1 3 SER H 1 4 ARG H . . 4.000 3.199 1.942 4.005 0.005 7 0 "[ . 1 . 2]" 1
3 1 2 SER QB 1 3 SER H . . 4.000 2.797 1.961 3.678 . 0 0 "[ . 1 . 2]" 1
4 1 3 SER QB 1 4 ARG H . . 5.000 3.262 1.899 4.071 . 0 0 "[ . 1 . 2]" 1
5 1 4 ARG HA 1 5 CYS H . . 3.000 2.566 2.236 2.809 . 0 0 "[ . 1 . 2]" 1
6 1 5 CYS H 1 22 CYS HB3 . . 5.000 5.056 5.013 5.107 0.107 4 0 "[ . 1 . 2]" 1
7 1 5 CYS H 1 6 PRO QG . . 4.500 4.020 3.889 4.096 . 0 0 "[ . 1 . 2]" 1
8 1 8 GLY H 1 9 GLN H . . 3.000 3.018 2.928 3.071 0.071 2 0 "[ . 1 . 2]" 1
9 1 7 PRO HA 1 8 GLY H . . 4.000 2.210 2.149 2.303 . 0 0 "[ . 1 . 2]" 1
10 1 8 GLY H 1 8 GLY HA2 . . 3.000 2.800 2.788 2.820 . 0 0 "[ . 1 . 2]" 1
11 1 8 GLY H 1 8 GLY HA3 . . 3.000 2.812 2.792 2.824 . 0 0 "[ . 1 . 2]" 1
12 1 8 GLY H 1 16 PRO QB . . 5.500 4.834 4.173 4.972 . 0 0 "[ . 1 . 2]" 1
13 1 8 GLY H 1 9 GLN HB2 . . 5.500 4.277 3.317 5.348 . 0 0 "[ . 1 . 2]" 1
14 1 8 GLY H 1 9 GLN HB3 . . 5.000 4.220 3.716 4.886 . 0 0 "[ . 1 . 2]" 1
15 1 8 GLY HA2 1 9 GLN H . . 4.000 2.417 2.385 2.446 . 0 0 "[ . 1 . 2]" 1
16 1 8 GLY HA3 1 9 GLN H . . 4.000 3.601 3.587 3.611 . 0 0 "[ . 1 . 2]" 1
17 1 9 GLN H 1 10 PHE HB3 . . 6.000 4.064 3.692 4.647 . 0 0 "[ . 1 . 2]" 1
18 1 7 PRO QB 1 9 GLN H . . 6.000 4.549 4.175 5.079 . 0 0 "[ . 1 . 2]" 1
19 1 9 GLN H 1 9 GLN HB2 . . 4.000 3.301 2.709 3.833 . 0 0 "[ . 1 . 2]" 1
20 1 9 GLN H 1 9 GLN HB3 . . 3.500 3.046 2.681 3.424 . 0 0 "[ . 1 . 2]" 1
21 1 10 PHE H 1 11 ARG H . . 5.000 4.354 4.255 4.385 . 0 0 "[ . 1 . 2]" 1
22 1 10 PHE H 1 10 PHE QE . . 6.000 3.937 3.829 3.978 . 0 0 "[ . 1 . 2]" 1
23 1 10 PHE H 1 10 PHE HZ . . 5.500 5.535 5.411 5.776 0.276 11 0 "[ . 1 . 2]" 1
24 1 10 PHE HZ 1 15 PRO HA . . 5.000 4.013 3.893 4.256 . 0 0 "[ . 1 . 2]" 1
25 1 10 PHE HZ 1 15 PRO QD . . 6.000 5.233 5.175 5.286 . 0 0 "[ . 1 . 2]" 1
26 1 10 PHE HZ 1 28 LEU HB3 . . 5.500 4.900 4.741 5.021 . 0 0 "[ . 1 . 2]" 1
27 1 10 PHE HZ 1 28 LEU MD1 . . 5.500 1.817 1.734 1.908 . 0 0 "[ . 1 . 2]" 1
28 1 10 PHE HZ 1 28 LEU MD2 . . 5.500 2.243 1.903 2.460 . 0 0 "[ . 1 . 2]" 1
29 1 10 PHE QE 1 15 PRO QD . . 6.000 3.423 3.328 3.518 . 0 0 "[ . 1 . 2]" 1
30 1 10 PHE HB2 1 10 PHE QE . . 4.500 4.488 4.483 4.498 . 0 0 "[ . 1 . 2]" 1
31 1 10 PHE HB3 1 10 PHE QE . . 4.500 4.534 4.527 4.537 0.037 1 0 "[ . 1 . 2]" 1
32 1 10 PHE QE 1 28 LEU HB3 . . 5.500 4.489 3.873 4.723 . 0 0 "[ . 1 . 2]" 1
33 1 10 PHE QE 1 28 LEU MD1 . . 5.500 2.865 2.655 2.972 . 0 0 "[ . 1 . 2]" 1
34 1 10 PHE QE 1 28 LEU MD2 . . 5.500 1.777 1.735 1.861 . 0 0 "[ . 1 . 2]" 1
35 1 9 GLN HA 1 10 PHE H . . 3.000 2.909 2.338 3.077 0.077 1 0 "[ . 1 . 2]" 1
36 1 10 PHE H 1 10 PHE HB3 . . 3.500 2.486 2.364 3.378 . 0 0 "[ . 1 . 2]" 1
37 1 9 GLN HB2 1 10 PHE H . . 5.000 4.375 2.747 4.671 . 0 0 "[ . 1 . 2]" 1
38 1 10 PHE H 1 16 PRO HG3 . . 4.500 3.726 3.536 4.632 0.132 13 0 "[ . 1 . 2]" 1
39 1 10 PHE HZ 1 11 ARG H . . 6.000 6.125 6.067 6.167 0.167 14 0 "[ . 1 . 2]" 1
40 1 10 PHE HA 1 11 ARG H . . 3.000 2.944 2.917 2.975 . 0 0 "[ . 1 . 2]" 1
41 1 10 PHE HB2 1 11 ARG H . . 4.500 1.844 1.781 1.884 . 0 0 "[ . 1 . 2]" 1
42 1 10 PHE HB3 1 11 ARG H . . 4.500 3.434 3.388 3.463 . 0 0 "[ . 1 . 2]" 1
43 1 11 ARG HA 1 12 CYS H . . 3.000 3.131 3.073 3.334 0.334 19 0 "[ . 1 . 2]" 1
44 1 12 CYS H 1 13 SER HB2 . . 6.000 5.593 3.978 5.974 . 0 0 "[ . 1 . 2]" 1
45 1 12 CYS H 1 13 SER HB3 . . 5.500 5.034 4.376 5.497 . 0 0 "[ . 1 . 2]" 1
46 1 10 PHE HB3 1 12 CYS H . . 4.500 4.037 3.925 4.108 . 0 0 "[ . 1 . 2]" 1
47 1 12 CYS H 1 14 GLU QG . . 5.000 4.574 4.288 4.636 . 0 0 "[ . 1 . 2]" 1
48 1 11 ARG QB 1 12 CYS H . . 4.000 3.706 3.611 3.886 . 0 0 "[ . 1 . 2]" 1
49 1 13 SER H 1 13 SER HB2 . . 4.000 3.614 2.652 3.897 . 0 0 "[ . 1 . 2]" 1
50 1 13 SER H 1 13 SER HB3 . . 4.000 3.366 2.723 3.615 . 0 0 "[ . 1 . 2]" 1
51 1 10 PHE HB3 1 13 SER H . . 4.500 4.476 4.321 4.575 0.075 19 0 "[ . 1 . 2]" 1
52 1 13 SER HA 1 14 GLU H . . 3.000 3.212 3.184 3.237 0.237 11 0 "[ . 1 . 2]" 1
53 1 13 SER HB2 1 14 GLU H . . 5.500 4.361 3.970 4.651 . 0 0 "[ . 1 . 2]" 1
54 1 14 GLU H 1 14 GLU HB2 . . 4.000 4.033 4.020 4.063 0.063 19 0 "[ . 1 . 2]" 1
55 1 14 GLU H 1 14 GLU HB3 . . 4.000 3.765 3.717 3.781 . 0 0 "[ . 1 . 2]" 1
56 1 14 GLU H 1 14 GLU QG . . 5.000 2.707 2.648 2.758 . 0 0 "[ . 1 . 2]" 1
57 1 17 GLY H 1 18 ALA H . . 4.000 3.532 2.993 3.874 . 0 0 "[ . 1 . 2]" 1
58 1 8 GLY HA2 1 17 GLY H . . 4.000 4.177 4.058 4.313 0.313 18 0 "[ . 1 . 2]" 1
59 1 17 GLY H 1 17 GLY HA2 . . 3.000 2.934 2.873 2.955 . 0 0 "[ . 1 . 2]" 1
60 1 17 GLY H 1 17 GLY HA3 . . 3.000 2.596 2.522 2.724 . 0 0 "[ . 1 . 2]" 1
61 1 16 PRO QB 1 17 GLY H . . 5.000 2.710 2.407 3.131 . 0 0 "[ . 1 . 2]" 1
62 1 16 PRO QG 1 17 GLY H . . 5.500 2.364 2.201 2.719 . 0 0 "[ . 1 . 2]" 1
63 1 18 ALA H 1 18 ALA HA . . 3.000 2.749 2.666 2.888 . 0 0 "[ . 1 . 2]" 1
64 1 17 GLY HA2 1 18 ALA H . . 4.000 2.401 2.206 2.701 . 0 0 "[ . 1 . 2]" 1
65 1 17 GLY HA3 1 18 ALA H . . 3.500 3.554 3.381 3.645 0.145 7 0 "[ . 1 . 2]" 1
66 1 18 ALA H 1 28 LEU HB2 . . 5.500 5.585 5.358 5.778 0.278 18 0 "[ . 1 . 2]" 1
67 1 18 ALA H 1 18 ALA MB . . 3.500 2.047 1.940 2.160 . 0 0 "[ . 1 . 2]" 1
68 1 19 HIS H 1 20 GLY H . . 3.000 3.118 3.066 3.211 0.211 8 0 "[ . 1 . 2]" 1
69 1 18 ALA H 1 19 HIS H . . 5.000 4.554 4.476 4.617 . 0 0 "[ . 1 . 2]" 1
70 1 18 ALA HA 1 19 HIS H . . 3.000 2.200 2.186 2.228 . 0 0 "[ . 1 . 2]" 1
71 1 18 ALA MB 1 19 HIS H . . 4.000 3.243 3.118 3.377 . 0 0 "[ . 1 . 2]" 1
72 1 19 HIS HA 1 20 GLY H . . 3.000 2.314 2.284 2.332 . 0 0 "[ . 1 . 2]" 1
73 1 20 GLY H 1 20 GLY HA3 . . 3.000 2.257 2.246 2.270 . 0 0 "[ . 1 . 2]" 1
74 1 19 HIS QB 1 20 GLY H . . 5.000 3.977 3.893 4.011 . 0 0 "[ . 1 . 2]" 1
75 1 21 GLU H 1 22 CYS H . . 4.000 2.847 2.578 2.971 . 0 0 "[ . 1 . 2]" 1
76 1 20 GLY HA2 1 21 GLU H . . 4.000 3.510 3.370 3.555 . 0 0 "[ . 1 . 2]" 1
77 1 20 GLY QA 1 21 GLU H . . 4.000 2.933 2.896 2.989 . 0 0 "[ . 1 . 2]" 1
78 1 21 GLU H 1 21 GLU HB2 . . 4.000 2.094 2.056 2.158 . 0 0 "[ . 1 . 2]" 1
79 1 21 GLU H 1 21 GLU HB3 . . 4.000 3.019 2.885 3.139 . 0 0 "[ . 1 . 2]" 1
80 1 21 GLU HA 1 22 CYS H . . 4.000 3.522 3.406 3.587 . 0 0 "[ . 1 . 2]" 1
81 1 20 GLY HA2 1 22 CYS H . . 4.000 3.459 3.242 3.683 . 0 0 "[ . 1 . 2]" 1
82 1 20 GLY HA3 1 22 CYS H . . 4.500 4.316 4.179 4.527 0.027 17 0 "[ . 1 . 2]" 1
83 1 22 CYS H 1 22 CYS HB2 . . 4.000 3.086 2.995 3.244 . 0 0 "[ . 1 . 2]" 1
84 1 22 CYS H 1 22 CYS HB3 . . 3.500 2.819 2.673 2.937 . 0 0 "[ . 1 . 2]" 1
85 1 21 GLU HB2 1 22 CYS H . . 4.000 3.772 3.536 4.005 0.005 13 0 "[ . 1 . 2]" 1
86 1 21 GLU HB3 1 22 CYS H . . 3.500 3.135 2.877 3.509 0.009 13 0 "[ . 1 . 2]" 1
87 1 22 CYS H 1 23 TYR H . . 3.500 2.534 2.204 2.692 . 0 0 "[ . 1 . 2]" 1
88 1 23 TYR H 1 23 TYR QD . . 4.000 3.107 2.197 3.562 . 0 0 "[ . 1 . 2]" 1
89 1 23 TYR H 1 23 TYR HA . . 3.000 2.905 2.897 2.929 . 0 0 "[ . 1 . 2]" 1
90 1 22 CYS HB3 1 23 TYR H . . 4.500 1.932 1.856 2.188 . 0 0 "[ . 1 . 2]" 1
91 1 23 TYR H 1 23 TYR HB2 . . 4.000 2.034 1.925 2.179 . 0 0 "[ . 1 . 2]" 1
92 1 23 TYR H 1 23 TYR HB3 . . 3.500 3.278 2.967 3.457 . 0 0 "[ . 1 . 2]" 1
93 1 25 GLN H 1 27 TRP HD1 . . 6.000 5.368 4.419 5.959 . 0 0 "[ . 1 . 2]" 1
94 1 25 GLN H 1 25 GLN HA . . 3.000 2.708 2.648 2.760 . 0 0 "[ . 1 . 2]" 1
95 1 25 GLN H 1 26 ASP HB3 . . 6.000 4.851 4.582 5.619 . 0 0 "[ . 1 . 2]" 1
96 1 24 PRO QB 1 25 GLN H . . 5.000 3.920 3.826 4.064 . 0 0 "[ . 1 . 2]" 1
97 1 24 PRO QG 1 25 GLN H . . 5.000 4.015 3.781 4.481 . 0 0 "[ . 1 . 2]" 1
98 1 23 TYR HB3 1 25 GLN H . . 6.000 2.217 2.002 2.518 . 0 0 "[ . 1 . 2]" 1
99 1 26 ASP H 1 26 ASP HA . . 3.000 2.709 2.657 2.772 . 0 0 "[ . 1 . 2]" 1
100 1 26 ASP H 1 27 TRP H . . 3.000 2.771 2.556 2.935 . 0 0 "[ . 1 . 2]" 1
101 1 25 GLN HA 1 26 ASP H . . 4.000 3.487 3.398 3.583 . 0 0 "[ . 1 . 2]" 1
102 1 26 ASP H 1 26 ASP HB2 . . 4.000 2.678 2.070 2.928 . 0 0 "[ . 1 . 2]" 1
103 1 26 ASP H 1 26 ASP HB3 . . 3.000 2.292 2.092 2.969 . 0 0 "[ . 1 . 2]" 1
104 1 25 GLN QG 1 26 ASP H . . 5.000 3.899 2.394 4.618 . 0 0 "[ . 1 . 2]" 1
105 1 23 TYR HB3 1 26 ASP H . . 5.000 4.832 4.398 5.186 0.186 11 0 "[ . 1 . 2]" 1
106 1 27 TRP H 1 28 LEU H . . 3.000 2.786 2.468 2.961 . 0 0 "[ . 1 . 2]" 1
107 1 27 TRP H 1 27 TRP HD1 . . 4.000 2.576 1.978 3.179 . 0 0 "[ . 1 . 2]" 1
108 1 26 ASP HA 1 27 TRP H . . 4.000 3.599 3.499 3.632 . 0 0 "[ . 1 . 2]" 1
109 1 24 PRO HA 1 27 TRP H . . 4.000 3.779 3.321 4.020 0.020 18 0 "[ . 1 . 2]" 1
110 1 27 TRP H 1 27 TRP HB2 . . 3.000 2.323 2.153 2.698 . 0 0 "[ . 1 . 2]" 1
111 1 27 TRP H 1 27 TRP HB3 . . 4.000 3.517 3.451 3.556 . 0 0 "[ . 1 . 2]" 1
112 1 24 PRO QB 1 27 TRP H . . 5.000 3.759 3.428 4.167 . 0 0 "[ . 1 . 2]" 1
113 1 27 TRP H 1 28 LEU HB2 . . 5.500 4.967 4.517 5.224 . 0 0 "[ . 1 . 2]" 1
114 1 27 TRP HD1 1 28 LEU H . . 6.000 4.946 4.480 5.405 . 0 0 "[ . 1 . 2]" 1
115 1 26 ASP HA 1 28 LEU H . . 5.000 3.884 3.579 4.242 . 0 0 "[ . 1 . 2]" 1
116 1 25 GLN HA 1 28 LEU H . . 5.000 3.355 3.250 3.476 . 0 0 "[ . 1 . 2]" 1
117 1 28 LEU H 1 28 LEU HB2 . . 3.500 2.397 2.266 2.508 . 0 0 "[ . 1 . 2]" 1
118 1 28 LEU H 1 28 LEU HB3 . . 3.500 3.541 3.510 3.572 0.072 16 0 "[ . 1 . 2]" 1
119 1 28 LEU H 1 28 LEU MD1 . . 4.000 1.954 1.835 2.316 . 0 0 "[ . 1 . 2]" 1
120 1 28 LEU H 1 28 LEU MD2 . . 5.000 4.048 3.924 4.131 . 0 0 "[ . 1 . 2]" 1
121 1 15 PRO QD 1 28 LEU MD2 . . 5.000 2.237 2.048 2.448 . 0 0 "[ . 1 . 2]" 1
122 1 28 LEU HA 1 28 LEU MD2 . . 4.500 3.382 3.245 3.498 . 0 0 "[ . 1 . 2]" 1
123 1 15 PRO QD 1 28 LEU MD1 . . 6.000 4.449 4.298 4.555 . 0 0 "[ . 1 . 2]" 1
124 1 15 PRO QD 1 28 LEU HB3 . . 5.000 3.314 2.416 3.911 . 0 0 "[ . 1 . 2]" 1
125 1 29 CYS H 1 30 ASP H . . 4.000 3.282 3.107 3.413 . 0 0 "[ . 1 . 2]" 1
126 1 29 CYS H 1 29 CYS HA . . 3.000 2.210 2.197 2.222 . 0 0 "[ . 1 . 2]" 1
127 1 29 CYS H 1 41 GLU HA . . 4.500 3.190 2.486 3.576 . 0 0 "[ . 1 . 2]" 1
128 1 28 LEU HA 1 29 CYS H . . 3.000 2.355 2.304 2.417 . 0 0 "[ . 1 . 2]" 1
129 1 29 CYS H 1 40 ASP QB . . 5.000 2.915 2.643 3.209 . 0 0 "[ . 1 . 2]" 1
130 1 28 LEU HB2 1 29 CYS H . . 4.500 3.898 3.684 4.078 . 0 0 "[ . 1 . 2]" 1
131 1 28 LEU HB3 1 29 CYS H . . 4.000 2.758 2.606 2.894 . 0 0 "[ . 1 . 2]" 1
132 1 28 LEU MD1 1 29 CYS H . . 6.500 4.968 4.866 5.048 . 0 0 "[ . 1 . 2]" 1
133 1 28 LEU MD2 1 29 CYS H . . 5.000 4.007 3.852 4.184 . 0 0 "[ . 1 . 2]" 1
134 1 30 ASP H 1 32 HIS H . . 4.000 4.025 4.009 4.085 0.085 20 0 "[ . 1 . 2]" 1
135 1 30 ASP H 1 30 ASP HA . . 3.000 2.904 2.893 2.911 . 0 0 "[ . 1 . 2]" 1
136 1 30 ASP H 1 31 GLY HA2 . . 4.000 4.046 3.976 4.111 0.111 17 0 "[ . 1 . 2]" 1
137 1 30 ASP H 1 31 GLY HA3 . . 4.500 4.580 4.502 4.674 0.174 20 0 "[ . 1 . 2]" 1
138 1 30 ASP H 1 30 ASP HB3 . . 4.000 3.157 2.828 3.493 . 0 0 "[ . 1 . 2]" 1
139 1 30 ASP H 1 30 ASP HB2 . . 4.000 3.785 3.687 3.862 . 0 0 "[ . 1 . 2]" 1
140 1 31 GLY H 1 32 HIS H . . 3.000 2.054 1.853 2.240 . 0 0 "[ . 1 . 2]" 1
141 1 30 ASP HA 1 31 GLY H . . 4.000 3.648 3.635 3.656 . 0 0 "[ . 1 . 2]" 1
142 1 31 GLY H 1 31 GLY HA2 . . 3.000 2.798 2.789 2.804 . 0 0 "[ . 1 . 2]" 1
143 1 31 GLY H 1 31 GLY HA3 . . 3.000 2.813 2.809 2.822 . 0 0 "[ . 1 . 2]" 1
144 1 31 GLY HA2 1 32 HIS H . . 4.000 3.617 3.585 3.638 . 0 0 "[ . 1 . 2]" 1
145 1 32 HIS H 1 32 HIS HA . . 3.000 2.930 2.927 2.932 . 0 0 "[ . 1 . 2]" 1
146 1 31 GLY HA3 1 32 HIS H . . 4.000 2.880 2.780 2.995 . 0 0 "[ . 1 . 2]" 1
147 1 32 HIS H 1 32 HIS HB2 . . 3.500 2.640 2.374 3.565 0.065 19 0 "[ . 1 . 2]" 1
148 1 32 HIS H 1 32 HIS HB3 . . 3.500 3.288 2.517 3.564 0.064 19 0 "[ . 1 . 2]" 1
149 1 34 ASP H 1 35 CYS H . . 3.000 2.506 1.908 3.022 0.022 5 0 "[ . 1 . 2]" 1
150 1 35 CYS H 1 36 ASP H . . 5.000 4.336 4.242 4.420 . 0 0 "[ . 1 . 2]" 1
151 1 34 ASP HA 1 35 CYS H . . 4.000 2.815 2.519 3.033 . 0 0 "[ . 1 . 2]" 1
152 1 35 CYS H 1 38 GLY HA2 . . 4.000 2.612 2.383 2.718 . 0 0 "[ . 1 . 2]" 1
153 1 35 CYS H 1 35 CYS HB2 . . 4.000 2.397 2.184 2.644 . 0 0 "[ . 1 . 2]" 1
154 1 35 CYS H 1 38 GLY HA3 . . 4.000 3.999 3.707 4.076 0.076 16 0 "[ . 1 . 2]" 1
155 1 35 CYS H 1 35 CYS HB3 . . 4.000 3.423 3.238 3.582 . 0 0 "[ . 1 . 2]" 1
156 1 34 ASP QB 1 35 CYS H . . 5.000 3.979 3.852 4.090 . 0 0 "[ . 1 . 2]" 1
157 1 35 CYS H 1 39 ARG QG . . 6.000 5.386 5.228 5.469 . 0 0 "[ . 1 . 2]" 1
158 1 35 CYS HA 1 36 ASP H . . 3.000 2.831 2.740 2.919 . 0 0 "[ . 1 . 2]" 1
159 1 13 SER HA 1 36 ASP H . . 5.000 4.416 3.793 5.015 0.015 8 0 "[ . 1 . 2]" 1
160 1 36 ASP H 1 37 ASP HB2 . . 5.500 5.388 5.335 5.446 . 0 0 "[ . 1 . 2]" 1
161 1 35 CYS HB3 1 36 ASP H . . 3.500 1.932 1.901 1.984 . 0 0 "[ . 1 . 2]" 1
162 1 37 ASP H 1 37 ASP HA . . 3.000 2.915 2.909 2.917 . 0 0 "[ . 1 . 2]" 1
163 1 36 ASP HB2 1 37 ASP H . . 4.000 3.346 2.691 3.843 . 0 0 "[ . 1 . 2]" 1
164 1 35 CYS HB2 1 37 ASP H . . 4.000 3.871 3.475 4.034 0.034 17 0 "[ . 1 . 2]" 1
165 1 37 ASP H 1 37 ASP HB2 . . 4.000 2.572 2.366 2.770 . 0 0 "[ . 1 . 2]" 1
166 1 37 ASP H 1 37 ASP HB3 . . 3.000 2.972 2.881 3.007 0.007 15 0 "[ . 1 . 2]" 1
167 1 37 ASP H 1 39 ARG QB . . 6.000 5.299 5.184 5.426 . 0 0 "[ . 1 . 2]" 1
168 1 38 GLY H 1 39 ARG H . . 4.000 2.160 1.875 2.612 . 0 0 "[ . 1 . 2]" 1
169 1 37 ASP HA 1 38 GLY H . . 4.000 3.648 3.633 3.656 . 0 0 "[ . 1 . 2]" 1
170 1 38 GLY H 1 38 GLY HA2 . . 3.000 2.600 2.514 2.668 . 0 0 "[ . 1 . 2]" 1
171 1 35 CYS HB2 1 38 GLY H . . 4.000 3.609 3.076 4.026 0.026 18 0 "[ . 1 . 2]" 1
172 1 38 GLY H 1 38 GLY HA3 . . 3.000 2.934 2.907 2.958 . 0 0 "[ . 1 . 2]" 1
173 1 37 ASP HB2 1 38 GLY H . . 4.000 3.192 3.061 3.332 . 0 0 "[ . 1 . 2]" 1
174 1 37 ASP HB3 1 38 GLY H . . 4.000 2.288 2.064 2.521 . 0 0 "[ . 1 . 2]" 1
175 1 39 ARG H 1 40 ASP H . . 3.000 1.980 1.885 2.110 . 0 0 "[ . 1 . 2]" 1
176 1 39 ARG H 1 40 ASP HA . . 5.000 4.266 4.065 4.424 . 0 0 "[ . 1 . 2]" 1
177 1 38 GLY QA 1 39 ARG H . . 4.000 2.627 2.424 2.763 . 0 0 "[ . 1 . 2]" 1
178 1 39 ARG H 1 40 ASP QB . . 5.000 4.074 3.909 4.215 . 0 0 "[ . 1 . 2]" 1
179 1 39 ARG H 1 39 ARG QG . . 3.000 1.943 1.833 2.150 . 0 0 "[ . 1 . 2]" 1
180 1 40 ASP H 1 41 GLU H . . 3.000 2.694 2.528 2.820 . 0 0 "[ . 1 . 2]" 1
181 1 40 ASP H 1 40 ASP HA . . 3.000 2.733 2.662 2.837 . 0 0 "[ . 1 . 2]" 1
182 1 35 CYS HB2 1 40 ASP H . . 5.000 2.859 2.658 3.178 . 0 0 "[ . 1 . 2]" 1
183 1 38 GLY HA3 1 40 ASP H . . 5.000 4.570 4.445 4.719 . 0 0 "[ . 1 . 2]" 1
184 1 40 ASP H 1 40 ASP QB . . 3.000 2.582 2.374 2.768 . 0 0 "[ . 1 . 2]" 1
185 1 39 ARG QB 1 40 ASP H . . 5.000 3.866 3.687 4.063 . 0 0 "[ . 1 . 2]" 1
186 1 28 LEU HB3 1 40 ASP H . . 6.000 5.440 5.306 5.599 . 0 0 "[ . 1 . 2]" 1
187 1 39 ARG QG 1 40 ASP H . . 4.000 2.976 2.615 3.419 . 0 0 "[ . 1 . 2]" 1
188 1 28 LEU MD2 1 40 ASP H . . 5.500 3.896 3.746 4.047 . 0 0 "[ . 1 . 2]" 1
189 1 41 GLU H 1 42 TRP H . . 3.000 2.259 1.900 2.611 . 0 0 "[ . 1 . 2]" 1
190 1 40 ASP HA 1 41 GLU H . . 4.000 3.462 3.305 3.555 . 0 0 "[ . 1 . 2]" 1
191 1 39 ARG QB 1 41 GLU H . . 5.000 4.428 4.282 4.528 . 0 0 "[ . 1 . 2]" 1
192 1 42 TRP H 1 43 GLY H . . 4.000 3.290 2.816 3.442 . 0 0 "[ . 1 . 2]" 1
193 1 42 TRP H 1 42 TRP HA . . 3.000 2.743 2.732 2.788 . 0 0 "[ . 1 . 2]" 1
194 1 41 GLU HA 1 42 TRP H . . 4.000 2.936 2.778 3.116 . 0 0 "[ . 1 . 2]" 1
195 1 42 TRP H 1 42 TRP QB . . 3.000 2.110 1.987 2.193 . 0 0 "[ . 1 . 2]" 1
196 1 39 ARG QB 1 42 TRP H . . 5.000 3.740 3.531 3.943 . 0 0 "[ . 1 . 2]" 1
197 1 41 GLU QB 1 42 TRP H . . 6.000 4.087 3.835 4.134 . 0 0 "[ . 1 . 2]" 1
198 1 39 ARG QG 1 42 TRP H . . 5.500 4.914 4.827 4.970 . 0 0 "[ . 1 . 2]" 1
199 1 44 CYS H 1 45 GLY H . . 4.000 1.864 1.824 1.898 . 0 0 "[ . 1 . 2]" 1
200 1 44 CYS H 1 44 CYS HA . . 3.000 2.926 2.886 2.932 . 0 0 "[ . 1 . 2]" 1
201 1 44 CYS H 1 45 GLY QA . . 4.000 3.720 3.626 3.775 . 0 0 "[ . 1 . 2]" 1
202 1 43 GLY HA3 1 44 CYS H . . 4.000 3.625 3.402 3.645 . 0 0 "[ . 1 . 2]" 1
203 1 44 CYS H 1 44 CYS HB2 . . 4.000 2.804 2.482 3.391 . 0 0 "[ . 1 . 2]" 1
204 1 44 CYS H 1 44 CYS HB3 . . 3.000 2.902 2.538 3.047 0.047 4 0 "[ . 1 . 2]" 1
205 1 41 GLU QB 1 44 CYS H . . 5.000 4.122 3.778 4.436 . 0 0 "[ . 1 . 2]" 1
206 1 44 CYS HA 1 45 GLY H . . 4.000 3.528 3.349 3.628 . 0 0 "[ . 1 . 2]" 1
207 1 44 CYS HB2 1 45 GLY H . . 4.000 3.835 3.501 4.032 0.032 15 0 "[ . 1 . 2]" 1
208 1 44 CYS HB3 1 45 GLY H . . 4.000 3.083 2.531 3.722 . 0 0 "[ . 1 . 2]" 1
209 1 45 GLY QA 1 46 THR H . . 3.000 2.269 2.171 2.537 . 0 0 "[ . 1 . 2]" 1
210 1 46 THR H 1 46 THR MG . . 3.000 2.117 1.944 2.356 . 0 0 "[ . 1 . 2]" 1
211 1 46 THR HA 1 47 SER H . . 4.000 2.428 2.159 3.625 . 0 0 "[ . 1 . 2]" 1
212 1 27 TRP O 1 32 HIS O . . 4.500 4.522 4.398 4.795 0.295 13 0 "[ . 1 . 2]" 1
213 1 27 TRP O 1 30 ASP OD1 . . 3.000 3.750 2.364 4.977 1.977 17 11 "[* ** * *****+- 2]" 1
214 1 27 TRP O 1 34 ASP OD1 . . 3.000 4.824 3.641 6.116 3.116 2 20 [*+***********-******] 1
215 1 27 TRP O 1 40 ASP OD1 . . 3.000 5.974 5.040 6.273 3.273 1 20 [+******************-] 1
216 1 27 TRP O 1 41 GLU OE1 . . 3.000 4.120 3.932 4.206 1.206 7 20 [-*****+*************] 1
217 1 30 ASP OD1 1 32 HIS O . . 3.000 4.034 3.332 4.817 1.817 18 13 "[* ** -* ******+ *]" 1
218 1 32 HIS O 1 34 ASP OD1 . . 3.000 3.736 2.908 5.624 2.624 13 8 "[** *. * + ** -2]" 1
219 1 32 HIS O 1 40 ASP OD1 . . 3.000 5.102 4.477 5.516 2.516 15 20 [**************+**-**] 1
220 1 32 HIS O 1 41 GLU OE1 . . 3.000 2.928 2.891 2.965 . 0 0 "[ . 1 . 2]" 1
221 1 30 ASP OD1 1 34 ASP OD1 . . 3.000 6.419 4.607 8.194 5.194 1 20 [+*****-*************] 1
222 1 30 ASP OD1 1 40 ASP OD1 . . 4.500 7.424 4.466 9.347 4.847 15 18 "[****** -******+****2]" 1
223 1 30 ASP OD1 1 41 GLU OE1 . . 3.000 3.667 2.357 5.196 2.196 15 11 "[* ** * *-*+*** 2]" 1
224 1 5 CYS HA 1 22 CYS HB2 . . 4.000 1.944 1.909 1.971 . 0 0 "[ . 1 . 2]" 1
225 1 5 CYS HA 1 22 CYS HB3 . . 4.000 2.314 2.276 2.367 . 0 0 "[ . 1 . 2]" 1
226 1 5 CYS HA 1 6 PRO QG . . 5.000 4.093 4.064 4.145 . 0 0 "[ . 1 . 2]" 1
227 1 5 CYS HA 1 21 GLU HB3 . . 3.500 3.652 3.597 3.736 0.236 13 0 "[ . 1 . 2]" 1
228 1 10 PHE HA 1 11 ARG QG . . 6.000 4.893 4.802 5.072 . 0 0 "[ . 1 . 2]" 1
229 1 10 PHE HA 1 16 PRO HG3 . . 5.500 5.515 5.318 5.605 0.105 20 0 "[ . 1 . 2]" 1
230 1 10 PHE HA 1 14 GLU QG . . 5.500 5.003 4.966 5.077 . 0 0 "[ . 1 . 2]" 1
231 1 10 PHE HA 1 11 ARG QB . . 5.000 4.209 4.161 4.269 . 0 0 "[ . 1 . 2]" 1
232 1 14 GLU HA 1 40 ASP QB . . 5.000 4.670 4.614 4.774 . 0 0 "[ . 1 . 2]" 1
233 1 14 GLU HA 1 15 PRO HD2 . . 4.500 2.252 2.226 2.280 . 0 0 "[ . 1 . 2]" 1
234 1 14 GLU HA 1 15 PRO HD3 . . 4.500 2.016 1.983 2.053 . 0 0 "[ . 1 . 2]" 1
235 1 14 GLU HA 1 14 GLU HB3 . . 3.000 2.360 2.350 2.392 . 0 0 "[ . 1 . 2]" 1
236 1 14 GLU HA 1 28 LEU HB3 . . 6.000 5.339 4.291 5.900 . 0 0 "[ . 1 . 2]" 1
237 1 16 PRO HA 1 16 PRO QD . . 4.000 3.453 3.452 3.453 . 0 0 "[ . 1 . 2]" 1
238 1 18 ALA HA 1 26 ASP HB3 . . 5.500 5.400 4.760 5.594 0.094 17 0 "[ . 1 . 2]" 1
239 1 18 ALA HA 1 25 GLN QG . . 6.000 3.261 1.758 4.039 . 0 0 "[ . 1 . 2]" 1
240 1 19 HIS HA 1 19 HIS HB2 . . 3.000 2.857 2.806 2.958 . 0 0 "[ . 1 . 2]" 1
241 1 19 HIS HA 1 19 HIS HB3 . . 3.000 2.858 2.730 2.907 . 0 0 "[ . 1 . 2]" 1
242 1 19 HIS HA 1 20 GLY HA3 . . 4.500 4.427 4.395 4.473 . 0 0 "[ . 1 . 2]" 1
243 1 19 HIS HA 1 26 ASP HB2 . . 4.000 3.677 2.844 4.053 0.053 17 0 "[ . 1 . 2]" 1
244 1 19 HIS HA 1 21 GLU HB2 . . 5.500 4.255 4.073 4.354 . 0 0 "[ . 1 . 2]" 1
245 1 19 HIS HA 1 21 GLU HB3 . . 5.500 5.216 5.023 5.396 . 0 0 "[ . 1 . 2]" 1
246 1 23 TYR HA 1 23 TYR HB3 . . 3.000 2.768 2.618 2.957 . 0 0 "[ . 1 . 2]" 1
247 1 22 CYS HB3 1 23 TYR HA . . 4.500 4.332 4.212 4.417 . 0 0 "[ . 1 . 2]" 1
248 1 23 TYR HA 1 24 PRO QG . . 6.000 3.918 3.840 4.043 . 0 0 "[ . 1 . 2]" 1
249 1 25 GLN HA 1 25 GLN QG . . 4.000 2.687 2.076 3.343 . 0 0 "[ . 1 . 2]" 1
250 1 23 TYR HB3 1 25 GLN HA . . 6.000 4.240 3.990 4.466 . 0 0 "[ . 1 . 2]" 1
251 1 25 GLN HA 1 28 LEU HB3 . . 5.000 5.182 5.067 5.267 0.267 19 0 "[ . 1 . 2]" 1
252 1 25 GLN HA 1 28 LEU MD1 . . 4.500 1.792 1.747 1.887 . 0 0 "[ . 1 . 2]" 1
253 1 25 GLN HA 1 28 LEU MD2 . . 5.000 4.111 4.012 4.200 . 0 0 "[ . 1 . 2]" 1
254 1 26 ASP HA 1 26 ASP HB2 . . 3.000 2.383 2.290 2.714 . 0 0 "[ . 1 . 2]" 1
255 1 26 ASP HA 1 26 ASP HB3 . . 3.000 3.007 2.955 3.055 0.055 19 0 "[ . 1 . 2]" 1
256 1 28 LEU HA 1 40 ASP QB . . 5.000 2.234 1.976 2.709 . 0 0 "[ . 1 . 2]" 1
257 1 28 LEU HA 1 41 GLU QB . . 5.000 3.938 3.713 4.528 . 0 0 "[ . 1 . 2]" 1
258 1 28 LEU HA 1 28 LEU MD1 . . 4.500 3.463 3.192 3.677 . 0 0 "[ . 1 . 2]" 1
259 1 29 CYS HA 1 44 CYS HB2 . . 3.500 3.496 3.020 3.609 0.109 12 0 "[ . 1 . 2]" 1
260 1 29 CYS HA 1 44 CYS HB3 . . 4.500 3.171 2.515 3.480 . 0 0 "[ . 1 . 2]" 1
261 1 30 ASP HA 1 31 GLY HA2 . . 6.000 4.819 4.783 4.866 . 0 0 "[ . 1 . 2]" 1
262 1 32 HIS HA 1 32 HIS HB2 . . 3.000 2.824 2.351 2.953 . 0 0 "[ . 1 . 2]" 1
263 1 37 ASP HA 1 37 ASP HB2 . . 3.000 2.746 2.692 2.789 . 0 0 "[ . 1 . 2]" 1
264 1 37 ASP HA 1 37 ASP HB3 . . 3.000 2.994 2.970 3.020 0.020 18 0 "[ . 1 . 2]" 1
265 1 37 ASP HA 1 38 GLY HA3 . . 5.000 4.678 4.644 4.705 . 0 0 "[ . 1 . 2]" 1
266 1 14 GLU HA 1 40 ASP HA . . 4.000 3.448 3.193 3.786 . 0 0 "[ . 1 . 2]" 1
267 1 28 LEU HB2 1 40 ASP HA . . 5.000 5.143 5.035 5.228 0.228 6 0 "[ . 1 . 2]" 1
268 1 28 LEU MD1 1 40 ASP HA . . 6.000 4.968 4.862 5.132 . 0 0 "[ . 1 . 2]" 1
269 1 28 LEU MD2 1 40 ASP HA . . 4.000 2.230 2.043 2.550 . 0 0 "[ . 1 . 2]" 1
270 1 41 GLU QB 1 44 CYS HA . . 6.000 4.874 4.445 5.304 . 0 0 "[ . 1 . 2]" 1
271 1 44 CYS HA 1 46 THR MG . . 6.000 4.415 3.061 4.903 . 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 3
_Distance_constraint_stats_list.Viol_count 57
_Distance_constraint_stats_list.Viol_total 2121.238
_Distance_constraint_stats_list.Viol_max 3.775
_Distance_constraint_stats_list.Viol_rms 1.0014
_Distance_constraint_stats_list.Viol_average_all_restraints 1.7677
_Distance_constraint_stats_list.Viol_average_violations_only 1.8607
_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 ASP 77.405 3.775 2 20 [*+****-*************]
1 40 ASP 81.044 3.775 2 20 [*+***************-**]
1 41 GLU 53.675 3.155 1 20 [+*****-*************]
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 ASP OD1 1 41 GLU OE1 . . 4.500 5.750 4.489 7.165 2.665 13 14 "[** *. -**** + *** **]" 2
2 1 34 ASP OD1 1 40 ASP OD1 . . 3.000 5.619 4.536 6.775 3.775 2 20 [*+***********-******] 2
3 1 40 ASP OD1 1 41 GLU OE1 . . 3.000 4.426 2.870 6.155 3.155 1 18 "[+***** **********-*2]" 2
stop_
save_
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