NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
624064 |
5oay   |
34153 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5oay
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 161
_Distance_constraint_stats_list.Viol_count 529
_Distance_constraint_stats_list.Viol_total 477.836
_Distance_constraint_stats_list.Viol_max 0.418
_Distance_constraint_stats_list.Viol_rms 0.0608
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0297
_Distance_constraint_stats_list.Viol_average_violations_only 0.0903
_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 12 ASP 0.000 0.000 . 0 "[ . 1]"
1 13 TRP 0.505 0.111 8 0 "[ . 1]"
1 14 ARG 0.000 0.000 . 0 "[ . 1]"
1 15 HIS 0.000 0.000 . 0 "[ . 1]"
1 16 LYS 0.000 0.000 . 0 "[ . 1]"
1 17 ALA 0.000 0.000 . 0 "[ . 1]"
1 20 ARG 0.342 0.041 10 0 "[ . 1]"
1 21 ASP 0.342 0.041 10 0 "[ . 1]"
1 22 GLU 1.633 0.228 9 0 "[ . 1]"
1 23 ASP 8.016 0.418 4 0 "[ . 1]"
1 25 GLU 3.129 0.343 7 0 "[ . 1]"
1 26 LEU 9.122 0.376 10 0 "[ . 1]"
1 27 PHE 0.000 0.000 . 0 "[ . 1]"
1 28 PHE 0.938 0.116 4 0 "[ . 1]"
1 29 PRO 0.204 0.025 4 0 "[ . 1]"
1 30 VAL 0.844 0.091 5 0 "[ . 1]"
1 31 GLY 0.043 0.023 7 0 "[ . 1]"
1 32 ASN 0.043 0.023 7 0 "[ . 1]"
1 33 SER 1.797 0.138 1 0 "[ . 1]"
1 34 GLY 1.109 0.121 1 0 "[ . 1]"
1 35 PRO 1.809 0.117 3 0 "[ . 1]"
1 36 ALA 7.972 0.183 1 0 "[ . 1]"
1 37 LEU 5.409 0.150 10 0 "[ . 1]"
1 38 ALA 3.162 0.119 3 0 "[ . 1]"
1 39 GLN 4.329 0.183 1 0 "[ . 1]"
1 40 ILE 9.004 0.418 4 0 "[ . 1]"
1 41 ALA 1.316 0.102 4 0 "[ . 1]"
1 42 ASP 5.266 0.376 10 0 "[ . 1]"
1 43 ALA 3.105 0.175 4 0 "[ . 1]"
1 44 LYS 0.057 0.027 4 0 "[ . 1]"
1 45 LEU 2.651 0.191 3 0 "[ . 1]"
1 46 VAL 1.341 0.191 3 0 "[ . 1]"
1 48 ASN 0.000 0.000 . 0 "[ . 1]"
1 49 ARG 0.000 0.000 . 0 "[ . 1]"
1 53 THR 1.578 0.170 1 0 "[ . 1]"
1 54 THR 0.000 0.000 . 0 "[ . 1]"
1 55 GLU 1.578 0.170 1 0 "[ . 1]"
1 57 LEU 0.699 0.095 6 0 "[ . 1]"
1 58 SER 1.512 0.104 7 0 "[ . 1]"
1 59 TRP 1.072 0.104 7 0 "[ . 1]"
1 60 ALA 0.226 0.048 7 0 "[ . 1]"
1 61 LEU 0.991 0.100 8 0 "[ . 1]"
1 62 ASN 1.506 0.100 8 0 "[ . 1]"
1 63 THR 1.131 0.086 7 0 "[ . 1]"
1 64 GLY 0.517 0.079 4 0 "[ . 1]"
1 65 GLN 0.226 0.048 7 0 "[ . 1]"
1 66 ASP 0.181 0.113 9 0 "[ . 1]"
1 67 SER 0.181 0.113 9 0 "[ . 1]"
1 68 GLY 0.017 0.013 9 0 "[ . 1]"
1 69 VAL 0.017 0.013 9 0 "[ . 1]"
1 73 MET 0.335 0.068 5 0 "[ . 1]"
1 74 SER 1.518 0.147 4 0 "[ . 1]"
1 75 GLU 1.355 0.147 4 0 "[ . 1]"
1 76 ASP 0.790 0.112 7 0 "[ . 1]"
1 77 GLU 0.849 0.112 7 0 "[ . 1]"
1 78 ARG 0.000 0.000 8 0 "[ . 1]"
1 79 ARG 0.000 0.000 . 0 "[ . 1]"
1 80 ALA 2.363 0.148 9 0 "[ . 1]"
1 81 LEU 1.430 0.119 8 0 "[ . 1]"
1 82 LYS 0.750 0.093 6 0 "[ . 1]"
1 83 ARG 0.750 0.093 6 0 "[ . 1]"
1 84 ARG 0.000 0.000 . 0 "[ . 1]"
1 85 ASN 0.000 0.000 . 0 "[ . 1]"
1 86 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 26 LEU QD 1 73 MET QB 4.500 . 4.500 4.170 3.120 4.542 0.042 10 0 "[ . 1]" 1
2 1 30 VAL H 1 36 ALA MB 4.500 . 4.500 4.564 4.535 4.591 0.091 5 0 "[ . 1]" 1
3 1 26 LEU MD1 1 42 ASP H 4.500 . 4.500 4.808 4.505 4.876 0.376 10 0 "[ . 1]" 1
4 1 26 LEU MD2 1 42 ASP H 4.500 . 4.500 4.449 4.356 4.855 0.355 4 0 "[ . 1]" 1
5 1 26 LEU MD1 1 43 ALA H 3.500 . 3.500 3.371 3.253 3.675 0.175 4 0 "[ . 1]" 1
6 1 26 LEU MD2 1 43 ALA H 3.500 . 3.500 3.531 3.304 3.579 0.079 2 0 "[ . 1]" 1
7 1 26 LEU QD 1 43 ALA HA 4.500 . 4.500 3.567 3.451 3.680 . 0 0 "[ . 1]" 1
8 1 26 LEU MD1 1 43 ALA MB 4.000 . 4.000 1.790 1.673 2.583 0.127 3 0 "[ . 1]" 1
9 1 26 LEU MD2 1 43 ALA MB 4.000 . 4.000 2.317 1.634 2.504 0.166 4 0 "[ . 1]" 1
10 1 23 ASP QB 1 40 ILE MG 3.500 . 3.500 3.896 3.864 3.918 0.418 4 0 "[ . 1]" 1
11 1 25 GLU QB 1 40 ILE H 3.000 . 3.000 3.243 3.192 3.343 0.343 7 0 "[ . 1]" 1
12 1 59 TRP HE1 1 63 THR MG 4.500 . 4.500 3.007 2.398 3.753 . 0 0 "[ . 1]" 1
13 1 59 TRP HZ2 1 63 THR MG 4.500 . 4.500 3.465 2.842 4.502 0.002 7 0 "[ . 1]" 1
14 1 60 ALA HA 1 65 GLN H 3.000 . 3.000 3.018 3.000 3.029 0.029 9 0 "[ . 1]" 1
15 1 60 ALA MB 1 65 GLN H 3.500 . 3.500 3.262 3.125 3.548 0.048 7 0 "[ . 1]" 1
16 1 26 LEU QD 1 73 MET QG 3.500 . 3.500 3.116 1.860 3.562 0.062 10 0 "[ . 1]" 1
17 1 45 LEU QD 1 81 LEU HA 5.500 . 5.500 5.543 5.526 5.574 0.074 6 0 "[ . 1]" 1
18 1 45 LEU QD 1 81 LEU QB 5.500 . 5.500 4.856 4.286 5.372 . 0 0 "[ . 1]" 1
19 1 37 LEU QD 1 81 LEU QB 5.500 . 5.500 5.210 5.114 5.507 0.007 7 0 "[ . 1]" 1
20 1 36 ALA MB 1 80 ALA HA 5.000 . 5.000 5.137 5.123 5.148 0.148 9 0 "[ . 1]" 1
21 1 12 ASP H 1 13 TRP H 4.000 . 4.000 2.724 2.643 2.804 . 0 0 "[ . 1]" 1
22 1 13 TRP H 1 14 ARG H 3.000 . 3.000 2.631 2.546 2.699 . 0 0 "[ . 1]" 1
23 1 15 HIS H 1 16 LYS H 3.000 . 3.000 2.606 2.575 2.633 . 0 0 "[ . 1]" 1
24 1 16 LYS H 1 17 ALA H 3.000 . 3.000 2.189 2.168 2.201 . 0 0 "[ . 1]" 1
25 1 21 ASP H 1 22 GLU H 3.000 . 3.000 2.726 2.690 2.760 . 0 0 "[ . 1]" 1
26 1 22 GLU H 1 23 ASP H 4.000 . 4.000 4.124 4.059 4.228 0.228 9 0 "[ . 1]" 1
27 1 25 GLU H 1 26 LEU H 3.000 . 3.000 2.543 2.515 2.570 . 0 0 "[ . 1]" 1
28 1 36 ALA H 1 37 LEU H 3.000 . 3.000 2.612 2.577 2.629 . 0 0 "[ . 1]" 1
29 1 37 LEU H 1 38 ALA H 3.000 . 3.000 2.523 2.471 2.556 . 0 0 "[ . 1]" 1
30 1 38 ALA H 1 39 GLN H 3.000 . 3.000 2.435 2.430 2.447 . 0 0 "[ . 1]" 1
31 1 39 GLN H 1 40 ILE H 3.000 . 3.000 2.542 2.516 2.584 . 0 0 "[ . 1]" 1
32 1 40 ILE H 1 41 ALA H 3.000 . 3.000 2.733 2.709 2.757 . 0 0 "[ . 1]" 1
33 1 41 ALA H 1 42 ASP H 3.000 . 3.000 2.614 2.593 2.631 . 0 0 "[ . 1]" 1
34 1 42 ASP H 1 43 ALA H 3.000 . 3.000 2.381 2.351 2.430 . 0 0 "[ . 1]" 1
35 1 43 ALA H 1 44 LYS H 3.000 . 3.000 2.509 2.468 2.557 . 0 0 "[ . 1]" 1
36 1 44 LYS H 1 45 LEU H 3.000 . 3.000 2.728 2.650 2.814 . 0 0 "[ . 1]" 1
37 1 45 LEU H 1 46 VAL H 3.000 . 3.000 2.559 2.461 2.626 . 0 0 "[ . 1]" 1
38 1 54 THR H 1 55 GLU H 3.000 . 3.000 2.640 2.624 2.650 . 0 0 "[ . 1]" 1
39 1 58 SER H 1 59 TRP H 3.000 . 3.000 2.640 2.605 2.709 . 0 0 "[ . 1]" 1
40 1 59 TRP H 1 60 ALA H 3.000 . 3.000 2.632 2.570 2.721 . 0 0 "[ . 1]" 1
41 1 60 ALA H 1 61 LEU H 3.000 . 3.000 2.657 2.623 2.692 . 0 0 "[ . 1]" 1
42 1 61 LEU H 1 62 ASN H 3.000 . 3.000 2.537 2.497 2.600 . 0 0 "[ . 1]" 1
43 1 62 ASN H 1 63 THR H 3.000 . 3.000 2.498 2.484 2.542 . 0 0 "[ . 1]" 1
44 1 63 THR H 1 64 GLY H 3.000 . 3.000 2.204 2.190 2.231 . 0 0 "[ . 1]" 1
45 1 64 GLY H 1 65 GLN H 3.000 . 3.000 2.655 2.536 2.710 . 0 0 "[ . 1]" 1
46 1 74 SER H 1 75 GLU H 4.400 2.200 4.400 4.536 4.525 4.547 0.147 4 0 "[ . 1]" 1
47 1 75 GLU H 1 76 ASP H 3.000 . 3.000 2.654 2.578 2.736 . 0 0 "[ . 1]" 1
48 1 76 ASP H 1 77 GLU H 3.000 . 3.000 2.580 2.508 2.674 . 0 0 "[ . 1]" 1
49 1 77 GLU H 1 78 ARG H 3.000 . 3.000 2.573 2.496 2.664 . 0 0 "[ . 1]" 1
50 1 78 ARG H 1 79 ARG H 3.000 . 3.000 2.648 2.595 2.718 . 0 0 "[ . 1]" 1
51 1 79 ARG H 1 80 ALA H 3.000 . 3.000 2.593 2.541 2.689 . 0 0 "[ . 1]" 1
52 1 81 LEU H 1 82 LYS H 3.000 . 3.000 2.602 2.567 2.629 . 0 0 "[ . 1]" 1
53 1 82 LYS H 1 83 ARG H 3.000 . 3.000 2.601 2.575 2.637 . 0 0 "[ . 1]" 1
54 1 83 ARG H 1 84 ARG H 4.000 . 4.000 2.507 2.486 2.546 . 0 0 "[ . 1]" 1
55 1 12 ASP QB 1 13 TRP H 4.000 . 4.000 2.865 2.416 3.504 . 0 0 "[ . 1]" 1
56 1 13 TRP HA 1 14 ARG H 4.000 . 4.000 3.505 3.478 3.536 . 0 0 "[ . 1]" 1
57 1 15 HIS QB 1 16 LYS H 4.000 . 4.000 2.666 2.635 2.692 . 0 0 "[ . 1]" 1
58 1 20 ARG HA 1 21 ASP H 3.400 2.200 3.400 3.434 3.429 3.441 0.041 10 0 "[ . 1]" 1
59 1 21 ASP HA 1 22 GLU H 3.400 2.200 3.400 3.166 3.150 3.178 . 0 0 "[ . 1]" 1
60 1 22 GLU HA 1 23 ASP H 5.000 . 5.000 3.090 2.892 3.232 . 0 0 "[ . 1]" 1
61 1 22 GLU QB 1 23 ASP H 3.000 . 3.000 1.814 1.686 1.913 0.114 4 0 "[ . 1]" 1
62 1 22 GLU QG 1 23 ASP H 3.000 . 3.000 2.300 1.872 3.009 0.009 4 0 "[ . 1]" 1
63 1 25 GLU QB 1 26 LEU H 3.000 . 3.000 3.053 3.039 3.062 0.062 7 0 "[ . 1]" 1
64 1 26 LEU QB 1 27 PHE H 3.500 . 3.500 3.149 2.919 3.222 . 0 0 "[ . 1]" 1
65 1 27 PHE HA 1 28 PHE H 3.400 2.200 3.400 3.357 3.341 3.366 . 0 0 "[ . 1]" 1
66 1 29 PRO HA 1 30 VAL H 3.400 2.200 3.400 2.180 2.175 2.198 0.025 4 0 "[ . 1]" 1
67 1 30 VAL HA 1 31 GLY H 3.400 2.200 3.400 2.295 2.287 2.302 . 0 0 "[ . 1]" 1
68 1 30 VAL HB 1 31 GLY H 4.000 . 4.000 3.697 3.647 3.780 . 0 0 "[ . 1]" 1
69 1 30 VAL QG 1 31 GLY H 3.500 . 3.500 1.992 1.967 2.014 . 0 0 "[ . 1]" 1
70 1 31 GLY QA 1 32 ASN H 3.400 2.200 3.400 2.767 2.177 2.944 0.023 7 0 "[ . 1]" 1
71 1 33 SER HA 1 34 GLY H 3.400 2.200 3.400 2.267 2.261 2.273 . 0 0 "[ . 1]" 1
72 1 35 PRO HA 1 36 ALA H 3.400 2.200 3.400 3.479 3.475 3.481 0.081 1 0 "[ . 1]" 1
73 1 35 PRO QB 1 36 ALA H 3.000 . 3.000 2.882 2.859 2.887 . 0 0 "[ . 1]" 1
74 1 36 ALA MB 1 37 LEU H 3.500 . 3.500 2.713 2.664 2.803 . 0 0 "[ . 1]" 1
75 1 36 ALA MB 1 37 LEU MD1 4.000 . 4.000 2.689 2.176 3.463 . 0 0 "[ . 1]" 1
76 1 36 ALA MB 1 37 LEU MD2 4.000 . 4.000 2.895 2.642 4.041 0.041 7 0 "[ . 1]" 1
77 1 36 ALA HA 1 37 LEU H 3.400 2.200 3.400 3.475 3.464 3.481 0.081 10 0 "[ . 1]" 1
78 1 37 LEU HA 1 38 ALA H 3.400 2.200 3.400 3.514 3.499 3.519 0.119 3 0 "[ . 1]" 1
79 1 37 LEU QB 1 38 ALA H 3.000 . 3.000 2.470 2.451 2.507 . 0 0 "[ . 1]" 1
80 1 37 LEU QD 1 38 ALA H 4.500 . 4.500 3.473 3.445 3.547 . 0 0 "[ . 1]" 1
81 1 38 ALA HA 1 39 GLN H 3.400 2.200 3.400 3.465 3.461 3.470 0.070 7 0 "[ . 1]" 1
82 1 38 ALA MB 1 39 GLN H 3.500 . 3.500 2.664 2.643 2.682 . 0 0 "[ . 1]" 1
83 1 40 ILE HA 1 41 ALA H 3.400 2.200 3.400 3.491 3.483 3.502 0.102 4 0 "[ . 1]" 1
84 1 40 ILE HB 1 41 ALA H 3.400 2.200 3.400 2.582 2.541 2.617 . 0 0 "[ . 1]" 1
85 1 40 ILE MG 1 41 ALA H 3.500 . 3.500 3.167 3.008 3.328 . 0 0 "[ . 1]" 1
86 1 41 ALA MB 1 42 ASP H 3.500 . 3.500 2.839 2.804 2.856 . 0 0 "[ . 1]" 1
87 1 42 ASP HA 1 43 ALA H 3.400 2.200 3.400 3.494 3.483 3.508 0.108 3 0 "[ . 1]" 1
88 1 42 ASP QB 1 43 ALA H 3.000 . 3.000 2.536 2.485 2.597 . 0 0 "[ . 1]" 1
89 1 43 ALA HA 1 44 LYS H 4.400 2.200 4.400 3.508 3.496 3.529 . 0 0 "[ . 1]" 1
90 1 43 ALA MB 1 44 LYS H 3.500 . 3.500 2.743 2.714 2.771 . 0 0 "[ . 1]" 1
91 1 45 LEU QD 1 46 VAL H 3.500 . 3.500 3.634 3.573 3.691 0.191 3 0 "[ . 1]" 1
92 1 48 ASN QB 1 49 ARG H 4.000 . 4.000 2.869 2.814 2.929 . 0 0 "[ . 1]" 1
93 1 54 THR HA 1 55 GLU H 4.000 . 4.000 3.479 3.474 3.486 . 0 0 "[ . 1]" 1
94 1 54 THR HB 1 55 GLU H 3.000 . 3.000 2.950 2.924 2.970 . 0 0 "[ . 1]" 1
95 1 54 THR MG 1 55 GLU H 4.500 . 4.500 3.789 3.750 3.804 . 0 0 "[ . 1]" 1
96 1 57 LEU QD 1 58 SER H 3.500 . 3.500 3.570 3.554 3.595 0.095 6 0 "[ . 1]" 1
97 1 58 SER HA 1 59 TRP H 3.400 2.200 3.400 3.481 3.470 3.504 0.104 7 0 "[ . 1]" 1
98 1 59 TRP HA 1 60 ALA H 4.000 . 4.000 3.539 3.527 3.553 . 0 0 "[ . 1]" 1
99 1 59 TRP QB 1 60 ALA H 3.000 . 3.000 2.503 2.446 2.556 . 0 0 "[ . 1]" 1
100 1 60 ALA HA 1 61 LEU H 4.000 . 4.000 3.528 3.520 3.543 . 0 0 "[ . 1]" 1
101 1 60 ALA MB 1 61 LEU H 3.500 . 3.500 2.592 2.546 2.627 . 0 0 "[ . 1]" 1
102 1 61 LEU HA 1 62 ASN H 3.400 2.200 3.400 3.481 3.473 3.500 0.100 8 0 "[ . 1]" 1
103 1 61 LEU QB 1 62 ASN H 3.000 . 3.000 2.689 2.586 2.748 . 0 0 "[ . 1]" 1
104 1 61 LEU QD 1 62 ASN H 4.500 . 4.500 4.049 3.705 4.186 . 0 0 "[ . 1]" 1
105 1 62 ASN HA 1 63 THR H 3.400 2.200 3.400 3.461 3.443 3.486 0.086 7 0 "[ . 1]" 1
106 1 62 ASN QB 1 63 THR H 3.000 . 3.000 2.834 2.720 2.938 . 0 0 "[ . 1]" 1
107 1 63 THR MG 1 64 GLY H 4.000 2.300 4.000 4.052 4.043 4.079 0.079 4 0 "[ . 1]" 1
108 1 64 GLY QA 1 65 GLN H 3.400 2.200 3.400 2.797 2.770 2.841 . 0 0 "[ . 1]" 1
109 1 66 ASP HA 1 67 SER H 3.400 2.200 3.400 2.500 2.180 3.513 0.113 9 0 "[ . 1]" 1
110 1 67 SER HA 1 68 GLY H 3.400 2.200 3.400 2.310 2.242 2.495 . 0 0 "[ . 1]" 1
111 1 68 GLY QA 1 69 VAL H 3.400 2.200 3.400 2.408 2.187 2.897 0.013 9 0 "[ . 1]" 1
112 1 73 MET HA 1 74 SER H 3.400 2.200 3.400 2.288 2.183 2.460 0.017 3 0 "[ . 1]" 1
113 1 73 MET QG 1 74 SER H 3.000 . 3.000 2.434 1.985 3.068 0.068 5 0 "[ . 1]" 1
114 1 74 SER HA 1 75 GLU H 3.400 2.200 3.400 2.346 2.246 2.404 . 0 0 "[ . 1]" 1
115 1 74 SER QB 1 75 GLU H 3.000 . 3.000 2.396 2.313 2.595 . 0 0 "[ . 1]" 1
116 1 75 GLU HA 1 76 ASP H 4.000 . 4.000 3.519 3.493 3.543 . 0 0 "[ . 1]" 1
117 1 76 ASP HA 1 77 GLU H 3.400 2.200 3.400 3.479 3.466 3.512 0.112 7 0 "[ . 1]" 1
118 1 76 ASP QB 1 77 GLU H 3.000 . 3.000 2.633 2.528 2.697 . 0 0 "[ . 1]" 1
119 1 79 ARG QB 1 80 ALA H 3.000 . 3.000 2.578 2.466 2.633 . 0 0 "[ . 1]" 1
120 1 80 ALA HA 1 81 LEU H 3.400 2.200 3.400 3.500 3.476 3.519 0.119 8 0 "[ . 1]" 1
121 1 80 ALA MB 1 81 LEU H 5.500 . 5.500 2.543 2.434 2.671 . 0 0 "[ . 1]" 1
122 1 82 LYS HA 1 83 ARG H 3.400 2.200 3.400 3.475 3.465 3.493 0.093 6 0 "[ . 1]" 1
123 1 85 ASN QB 1 86 ALA H 4.000 . 4.000 2.737 2.625 2.823 . 0 0 "[ . 1]" 1
124 1 23 ASP H 1 26 LEU H 4.000 . 4.000 4.037 4.008 4.082 0.082 6 0 "[ . 1]" 1
125 1 23 ASP QB 1 25 GLU H 4.000 . 4.000 3.290 3.141 3.421 . 0 0 "[ . 1]" 1
126 1 23 ASP QB 1 26 LEU H 3.000 . 3.000 2.865 2.656 2.995 . 0 0 "[ . 1]" 1
127 1 23 ASP QB 1 26 LEU QD 3.500 2.300 3.500 2.098 2.048 2.179 0.252 7 0 "[ . 1]" 1
128 1 23 ASP H 1 26 LEU QD 4.500 2.300 4.500 2.832 2.269 3.005 0.031 4 0 "[ . 1]" 1
129 1 25 GLU HA 1 28 PHE H 3.000 . 3.000 2.999 2.896 3.029 0.029 1 0 "[ . 1]" 1
130 1 25 GLU QB 1 28 PHE H 4.500 . 4.500 4.376 4.292 4.521 0.021 1 0 "[ . 1]" 1
131 1 26 LEU H 1 28 PHE H 4.000 . 4.000 3.825 3.625 3.928 . 0 0 "[ . 1]" 1
132 1 26 LEU H 1 28 PHE QD 5.000 . 5.000 5.009 5.003 5.037 0.037 4 0 "[ . 1]" 1
133 1 26 LEU QD 1 28 PHE H 4.500 . 4.500 4.568 4.540 4.616 0.116 4 0 "[ . 1]" 1
134 1 33 SER QB 1 36 ALA H 3.000 . 3.000 3.077 3.060 3.084 0.084 4 0 "[ . 1]" 1
135 1 33 SER H 1 36 ALA MB 3.500 . 3.500 3.603 3.585 3.638 0.138 1 0 "[ . 1]" 1
136 1 34 GLY QA 1 36 ALA H 3.400 2.200 3.400 3.511 3.497 3.521 0.121 1 0 "[ . 1]" 1
137 1 35 PRO HA 1 38 ALA H 3.000 . 3.000 3.102 3.074 3.117 0.117 3 0 "[ . 1]" 1
138 1 36 ALA MB 1 39 GLN QB 3.500 . 3.500 3.649 3.632 3.683 0.183 1 0 "[ . 1]" 1
139 1 37 LEU QD 1 39 GLN H 4.500 . 4.500 4.591 4.568 4.650 0.150 10 0 "[ . 1]" 1
140 1 37 LEU QB 1 39 GLN H 4.300 2.100 4.300 4.429 4.420 4.438 0.138 8 0 "[ . 1]" 1
141 1 37 LEU HA 1 40 ILE MG 3.500 . 3.500 3.628 3.577 3.642 0.142 3 0 "[ . 1]" 1
142 1 37 LEU HA 1 40 ILE MD 3.500 . 3.500 2.988 2.544 3.202 . 0 0 "[ . 1]" 1
143 1 38 ALA HA 1 41 ALA H 3.400 2.200 3.400 3.435 3.411 3.455 0.055 4 0 "[ . 1]" 1
144 1 38 ALA HA 1 41 ALA MB 3.500 . 3.500 2.395 2.325 2.464 . 0 0 "[ . 1]" 1
145 1 40 ILE HA 1 43 ALA H 3.400 2.200 3.400 3.442 3.428 3.462 0.062 2 0 "[ . 1]" 1
146 1 41 ALA HA 1 44 LYS H 3.400 2.200 3.400 3.384 3.277 3.427 0.027 4 0 "[ . 1]" 1
147 1 42 ASP HA 1 45 LEU H 3.400 2.200 3.400 3.488 3.448 3.538 0.138 8 0 "[ . 1]" 1
148 1 42 ASP HA 1 45 LEU QD 5.500 . 5.500 2.450 1.918 3.479 . 0 0 "[ . 1]" 1
149 1 45 LEU HA 1 48 ASN QB 5.000 . 5.000 2.769 2.641 2.928 . 0 0 "[ . 1]" 1
150 1 53 THR MG 1 55 GLU H 3.800 2.100 3.800 3.958 3.926 3.970 0.170 1 0 "[ . 1]" 1
151 1 59 TRP H 1 61 LEU H 4.000 . 4.000 4.018 4.006 4.052 0.052 6 0 "[ . 1]" 1
152 1 59 TRP HA 1 62 ASN H 3.400 2.200 3.400 3.381 3.264 3.416 0.016 10 0 "[ . 1]" 1
153 1 60 ALA HA 1 63 THR H 4.000 . 4.000 3.442 3.355 3.552 . 0 0 "[ . 1]" 1
154 1 74 SER H 1 77 GLU H 4.000 . 4.000 3.887 3.736 4.029 0.029 7 0 "[ . 1]" 1
155 1 78 ARG HA 1 81 LEU QB 3.400 2.200 3.400 2.891 2.533 3.400 0.000 8 0 "[ . 1]" 1
156 1 80 ALA HA 1 83 ARG QB 5.000 . 5.000 2.796 2.634 2.967 . 0 0 "[ . 1]" 1
157 1 81 LEU HA 1 84 ARG H 5.000 . 5.000 3.351 3.201 3.442 . 0 0 "[ . 1]" 1
158 1 83 ARG HA 1 86 ALA H 4.000 . 4.000 3.365 3.289 3.558 . 0 0 "[ . 1]" 1
159 1 13 TRP H 1 13 TRP HD1 3.000 . 3.000 2.399 1.772 2.949 0.028 8 0 "[ . 1]" 1
160 1 13 TRP H 1 13 TRP HE1 4.000 . 4.000 4.048 4.032 4.111 0.111 8 0 "[ . 1]" 1
161 1 28 PHE HA 1 28 PHE QD 4.000 . 4.000 3.079 2.495 3.156 . 0 0 "[ . 1]" 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 34
_Distance_constraint_stats_list.Viol_count 241
_Distance_constraint_stats_list.Viol_total 123.298
_Distance_constraint_stats_list.Viol_max 0.325
_Distance_constraint_stats_list.Viol_rms 0.0571
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0363
_Distance_constraint_stats_list.Viol_average_violations_only 0.0512
_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 11 MET 0.076 0.045 7 0 "[ . 1]"
1 12 ASP 0.248 0.062 1 0 "[ . 1]"
1 13 TRP 0.067 0.019 7 0 "[ . 1]"
1 14 ARG 0.707 0.096 10 0 "[ . 1]"
1 15 HIS 2.925 0.325 9 0 "[ . 1]"
1 16 LYS 1.424 0.177 1 0 "[ . 1]"
1 17 ALA 0.234 0.055 4 0 "[ . 1]"
1 18 VAL 0.884 0.096 10 0 "[ . 1]"
1 19 CYS 2.849 0.325 9 0 "[ . 1]"
1 20 ARG 1.176 0.177 1 0 "[ . 1]"
1 21 ASP 0.167 0.055 4 0 "[ . 1]"
1 22 GLU 0.177 0.030 9 0 "[ . 1]"
1 35 PRO 0.669 0.093 1 0 "[ . 1]"
1 36 ALA 0.557 0.088 10 0 "[ . 1]"
1 37 LEU 0.273 0.048 5 0 "[ . 1]"
1 38 ALA 0.239 0.047 8 0 "[ . 1]"
1 39 GLN 2.171 0.180 3 0 "[ . 1]"
1 40 ILE 0.557 0.088 10 0 "[ . 1]"
1 41 ALA 0.464 0.048 5 0 "[ . 1]"
1 42 ASP 0.531 0.050 3 0 "[ . 1]"
1 43 ALA 1.893 0.180 3 0 "[ . 1]"
1 44 LYS 0.024 0.013 10 0 "[ . 1]"
1 45 LEU 0.191 0.033 6 0 "[ . 1]"
1 46 VAL 0.293 0.050 3 0 "[ . 1]"
1 47 CYS 0.391 0.074 6 0 "[ . 1]"
1 48 ASN 0.024 0.013 10 0 "[ . 1]"
1 53 THR 0.683 0.118 8 0 "[ . 1]"
1 54 THR 0.297 0.056 7 0 "[ . 1]"
1 55 GLU 0.024 0.013 7 0 "[ . 1]"
1 56 CYS 0.183 0.045 6 0 "[ . 1]"
1 57 LEU 0.775 0.118 8 0 "[ . 1]"
1 58 SER 0.314 0.056 7 0 "[ . 1]"
1 59 TRP 0.028 0.013 7 0 "[ . 1]"
1 60 ALA 0.183 0.045 6 0 "[ . 1]"
1 61 LEU 0.092 0.045 9 0 "[ . 1]"
1 62 ASN 0.017 0.010 5 0 "[ . 1]"
1 63 THR 0.004 0.003 7 0 "[ . 1]"
1 74 SER 0.465 0.096 7 0 "[ . 1]"
1 75 GLU 0.224 0.057 3 0 "[ . 1]"
1 76 ASP 0.176 0.052 10 0 "[ . 1]"
1 77 GLU 0.108 0.039 7 0 "[ . 1]"
1 78 ARG 0.517 0.096 7 0 "[ . 1]"
1 79 ARG 0.258 0.057 3 0 "[ . 1]"
1 80 ALA 0.369 0.052 10 0 "[ . 1]"
1 81 LEU 0.279 0.046 2 0 "[ . 1]"
1 82 LYS 0.052 0.029 4 0 "[ . 1]"
1 83 ARG 0.034 0.015 1 0 "[ . 1]"
1 84 ARG 0.193 0.050 5 0 "[ . 1]"
1 85 ASN 0.171 0.046 2 0 "[ . 1]"
1 86 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 11 MET O 1 15 HIS N 2.900 2.700 3.100 3.035 2.800 3.145 0.045 7 0 "[ . 1]" 2
2 1 12 ASP O 1 16 LYS N 2.900 2.700 3.100 3.123 3.079 3.162 0.062 1 0 "[ . 1]" 2
3 1 13 TRP O 1 17 ALA N 2.900 2.700 3.100 2.697 2.681 2.734 0.019 7 0 "[ . 1]" 2
4 1 14 ARG O 1 18 VAL N 2.900 2.700 3.100 3.171 3.138 3.196 0.096 10 0 "[ . 1]" 2
5 1 15 HIS O 1 19 CYS N 2.900 2.700 3.100 3.385 3.344 3.425 0.325 9 0 "[ . 1]" 2
6 1 16 LYS O 1 20 ARG N 2.900 2.700 3.100 3.218 3.158 3.277 0.177 1 0 "[ . 1]" 2
7 1 17 ALA O 1 21 ASP N 2.900 2.700 3.100 3.084 2.868 3.155 0.055 4 0 "[ . 1]" 2
8 1 18 VAL O 1 22 GLU N 2.900 2.700 3.100 3.118 3.101 3.130 0.030 9 0 "[ . 1]" 2
9 1 35 PRO O 1 39 GLN N 2.900 2.700 3.100 2.633 2.607 2.659 0.093 1 0 "[ . 1]" 2
10 1 36 ALA O 1 40 ILE N 2.900 2.700 3.100 2.644 2.612 2.671 0.088 10 0 "[ . 1]" 2
11 1 37 LEU O 1 41 ALA N 2.900 2.700 3.100 2.673 2.652 2.696 0.048 5 0 "[ . 1]" 2
12 1 38 ALA O 1 42 ASP N 2.900 2.700 3.100 3.124 3.105 3.147 0.047 8 0 "[ . 1]" 2
13 1 39 GLN O 1 43 ALA N 2.900 2.700 3.100 3.250 3.214 3.280 0.180 3 0 "[ . 1]" 2
14 1 40 ILE O 1 44 LYS N 2.900 2.700 3.100 2.869 2.748 3.086 . 0 0 "[ . 1]" 2
15 1 41 ALA O 1 45 LEU N 2.900 2.700 3.100 3.105 2.961 3.133 0.033 6 0 "[ . 1]" 2
16 1 42 ASP O 1 46 VAL N 2.900 2.700 3.100 3.129 3.106 3.150 0.050 3 0 "[ . 1]" 2
17 1 43 ALA O 1 47 CYS N 2.900 2.700 3.100 2.661 2.626 2.703 0.074 6 0 "[ . 1]" 2
18 1 44 LYS O 1 48 ASN N 2.900 2.700 3.100 2.999 2.780 3.113 0.013 10 0 "[ . 1]" 2
19 1 53 THR O 1 57 LEU N 2.900 2.700 3.100 3.162 3.034 3.218 0.118 8 0 "[ . 1]" 2
20 1 54 THR O 1 58 SER N 2.900 2.700 3.100 2.692 2.644 2.922 0.056 7 0 "[ . 1]" 2
21 1 55 GLU O 1 59 TRP N 2.900 2.700 3.100 3.017 2.897 3.113 0.013 7 0 "[ . 1]" 2
22 1 56 CYS O 1 60 ALA N 2.900 2.700 3.100 3.118 3.095 3.145 0.045 6 0 "[ . 1]" 2
23 1 57 LEU O 1 61 LEU N 2.900 2.700 3.100 3.059 2.902 3.145 0.045 9 0 "[ . 1]" 2
24 1 58 SER O 1 62 ASN N 2.900 2.700 3.100 2.956 2.696 3.110 0.010 5 0 "[ . 1]" 2
25 1 59 TRP O 1 63 THR N 2.900 2.700 3.100 2.985 2.809 3.103 0.003 7 0 "[ . 1]" 2
26 1 74 SER O 1 78 ARG N 2.900 2.700 3.100 3.103 2.803 3.196 0.096 7 0 "[ . 1]" 2
27 1 75 GLU O 1 79 ARG N 2.900 2.700 3.100 3.085 2.873 3.157 0.057 3 0 "[ . 1]" 2
28 1 76 ASP O 1 80 ALA N 2.900 2.700 3.100 3.090 2.876 3.152 0.052 10 0 "[ . 1]" 2
29 1 77 GLU O 1 81 LEU N 2.900 2.700 3.100 3.072 2.932 3.139 0.039 7 0 "[ . 1]" 2
30 1 78 ARG O 1 82 LYS N 2.900 2.700 3.100 3.007 2.738 3.129 0.029 4 0 "[ . 1]" 2
31 1 79 ARG O 1 83 ARG N 2.900 2.700 3.100 2.916 2.691 3.115 0.015 1 0 "[ . 1]" 2
32 1 80 ALA O 1 84 ARG N 2.900 2.700 3.100 3.115 3.064 3.150 0.050 5 0 "[ . 1]" 2
33 1 81 LEU O 1 85 ASN N 2.900 2.700 3.100 3.117 3.103 3.146 0.046 2 0 "[ . 1]" 2
34 1 82 LYS O 1 86 ALA N 2.900 2.700 3.100 3.002 2.850 3.081 . 0 0 "[ . 1]" 2
stop_
save_
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