NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
489595 |
2l4j   |
17241 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2l4j
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 345
_Distance_constraint_stats_list.Viol_count 2791
_Distance_constraint_stats_list.Viol_total 10019.628
_Distance_constraint_stats_list.Viol_max 1.347
_Distance_constraint_stats_list.Viol_rms 0.1236
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0659
_Distance_constraint_stats_list.Viol_average_violations_only 0.1710
_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 0.032 0.032 11 0 "[ . 1 . 2 ]"
1 3 PRO 0.523 0.377 1 0 "[ . 1 . 2 ]"
1 4 ASN 2.826 0.699 1 1 "[+ . 1 . 2 ]"
1 5 SER 2.828 0.699 1 1 "[+ . 1 . 2 ]"
1 6 SER 0.405 0.092 6 0 "[ . 1 . 2 ]"
1 7 PRO 3.710 0.352 11 0 "[ . 1 . 2 ]"
1 8 ALA 14.427 0.698 1 1 "[+ . 1 . 2 ]"
1 9 SER 2.314 0.394 12 0 "[ . 1 . 2 ]"
1 10 GLY 0.171 0.067 7 0 "[ . 1 . 2 ]"
1 11 PRO 1.894 0.431 8 0 "[ . 1 . 2 ]"
1 12 LEU 25.153 1.031 1 1 "[+ . 1 . 2 ]"
1 13 PRO 1.392 0.109 11 0 "[ . 1 . 2 ]"
1 14 GLU 15.624 1.240 1 1 "[+ . 1 . 2 ]"
1 15 GLY 13.162 0.359 9 0 "[ . 1 . 2 ]"
1 16 TRP 11.311 0.692 1 1 "[+ . 1 . 2 ]"
1 17 GLU 21.494 0.432 1 0 "[ . 1 . 2 ]"
1 18 GLN 21.627 0.445 1 0 "[ . 1 . 2 ]"
1 19 ALA 14.605 0.651 1 1 "[+ . 1 . 2 ]"
1 20 ILE 61.897 1.347 1 3 "[+ . 1 - * ]"
1 21 THR 12.667 0.306 3 0 "[ . 1 . 2 ]"
1 23 GLU 2.651 0.298 1 0 "[ . 1 . 2 ]"
1 24 GLY 17.408 0.538 1 1 "[+ . 1 . 2 ]"
1 25 GLU 15.729 0.683 1 1 "[+ . 1 . 2 ]"
1 26 ILE 53.284 1.347 1 3 "[+ . 1 - * ]"
1 27 TYR 58.271 1.160 1 21 [+********************]
1 28 TYR 57.471 0.651 1 2 "[+ . -1 . 2 ]"
1 29 ILE 65.638 0.820 1 2 "[+ . -1 . 2 ]"
1 30 ASN 11.981 0.466 1 0 "[ . 1 . 2 ]"
1 31 HIS 4.045 0.232 1 0 "[ . 1 . 2 ]"
1 32 LYS 4.702 0.538 1 1 "[+ . 1 . 2 ]"
1 33 ASN 4.405 0.538 1 1 "[+ . 1 . 2 ]"
1 34 LYS 10.056 0.553 6 3 "[ .+ 1 - 2*]"
1 35 THR 5.918 0.471 9 0 "[ . 1 . 2 ]"
1 36 THR 10.562 0.356 1 0 "[ . 1 . 2 ]"
1 37 SER 27.448 0.669 1 1 "[+ . 1 . 2 ]"
1 38 TRP 37.237 0.669 1 4 "[+* -. 1 . * 2 ]"
1 39 LEU 29.359 0.846 1 4 "[+ -. 1 * . *2 ]"
1 40 ASP 9.454 0.846 1 1 "[+ . 1 . 2 ]"
1 41 PRO 1.273 0.628 1 1 "[+ . 1 . 2 ]"
1 42 ARG 18.016 0.628 1 3 "[+ . 1- . 2*]"
1 43 LEU 32.874 0.596 1 4 "[+ . 1- *. 2*]"
1 44 GLU 10.558 1.084 1 1 "[+ . 1 . 2 ]"
1 45 THR 17.997 1.084 1 1 "[+ . 1 . 2 ]"
1 46 ARG 8.095 1.227 1 1 "[+ . 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 QB 2.805 2.244 3.366 3.047 2.288 3.398 0.032 11 0 "[ . 1 . 2 ]" 1
2 1 2 SER H 1 2 SER HA 2.481 . 2.977 2.787 2.299 2.881 . 0 0 "[ . 1 . 2 ]" 1
3 1 4 ASN H 1 4 ASN QB 3.733 2.986 4.480 3.048 2.772 3.382 0.214 13 0 "[ . 1 . 2 ]" 1
4 1 4 ASN H 1 4 ASN HA 2.745 2.196 3.294 2.709 2.296 2.974 . 0 0 "[ . 1 . 2 ]" 1
5 1 5 SER H 1 5 SER QB 3.383 2.706 4.060 2.730 2.183 3.281 0.523 1 1 "[+ . 1 . 2 ]" 1
6 1 6 SER H 1 6 SER HA 2.900 2.320 3.480 2.640 2.286 2.968 0.034 6 0 "[ . 1 . 2 ]" 1
7 1 6 SER H 1 6 SER QB 2.998 2.398 3.598 2.955 2.364 3.422 0.034 7 0 "[ . 1 . 2 ]" 1
8 1 8 ALA H 1 8 ALA MB 4.180 3.344 5.016 2.913 2.646 2.953 0.698 1 1 "[+ . 1 . 2 ]" 1
9 1 9 SER H 1 9 SER QB 3.135 2.508 3.762 2.667 2.281 3.270 0.227 9 0 "[ . 1 . 2 ]" 1
10 1 9 SER H 1 9 SER HA 3.410 2.728 4.092 2.887 2.796 2.967 . 0 0 "[ . 1 . 2 ]" 1
11 1 12 LEU H 1 12 LEU QD 4.067 3.254 4.880 2.936 2.223 3.119 1.031 1 1 "[+ . 1 . 2 ]" 1
12 1 12 LEU H 1 12 LEU HG 3.228 2.582 3.874 4.068 3.780 4.317 0.443 19 0 "[ . 1 . 2 ]" 1
13 1 12 LEU H 1 12 LEU HA 3.649 2.919 4.379 2.966 2.948 2.975 . 0 0 "[ . 1 . 2 ]" 1
14 1 12 LEU HA 1 12 LEU QD 3.548 2.838 4.258 2.911 2.712 3.010 0.126 19 0 "[ . 1 . 2 ]" 1
15 1 12 LEU H 1 12 LEU QB 3.548 2.838 4.258 2.566 2.427 2.605 0.411 5 0 "[ . 1 . 2 ]" 1
16 1 14 GLU H 1 14 GLU HA 3.315 2.652 3.978 2.800 2.757 2.859 . 0 0 "[ . 1 . 2 ]" 1
17 1 14 GLU H 1 14 GLU QG 4.195 3.356 5.034 3.426 2.116 4.080 1.240 1 1 "[+ . 1 . 2 ]" 1
18 1 14 GLU H 1 14 GLU QB 3.344 2.675 4.013 2.398 2.290 2.506 0.385 5 0 "[ . 1 . 2 ]" 1
19 1 15 GLY H 1 15 GLY QA 3.285 2.628 3.942 2.324 2.269 2.428 0.359 9 0 "[ . 1 . 2 ]" 1
20 1 16 TRP H 1 16 TRP QB 3.596 2.877 4.315 2.844 2.820 2.878 0.057 16 0 "[ . 1 . 2 ]" 1
21 1 16 TRP H 1 16 TRP HE3 4.640 3.712 5.568 5.492 5.366 5.655 0.087 14 0 "[ . 1 . 2 ]" 1
22 1 17 GLU H 1 17 GLU QB 3.597 2.878 4.316 2.527 2.446 2.653 0.432 1 0 "[ . 1 . 2 ]" 1
23 1 17 GLU H 1 17 GLU QG 4.450 3.560 5.340 3.863 3.197 4.147 0.363 14 0 "[ . 1 . 2 ]" 1
24 1 18 GLN H 1 18 GLN QB 3.102 2.482 3.722 2.319 2.267 2.409 0.215 16 0 "[ . 1 . 2 ]" 1
25 1 18 GLN H 1 18 GLN QG 3.418 2.734 4.102 3.539 2.491 4.071 0.243 13 0 "[ . 1 . 2 ]" 1
26 1 19 ALA H 1 19 ALA MB 3.490 2.792 4.188 2.859 2.819 2.894 . 0 0 "[ . 1 . 2 ]" 1
27 1 19 ALA H 1 19 ALA HA 3.267 2.614 3.920 2.869 2.852 2.890 . 0 0 "[ . 1 . 2 ]" 1
28 1 20 ILE H 1 20 ILE QG 3.691 2.953 4.429 3.503 3.151 3.565 . 0 0 "[ . 1 . 2 ]" 1
29 1 20 ILE H 1 20 ILE HA 3.555 2.844 4.266 2.925 2.916 2.965 . 0 0 "[ . 1 . 2 ]" 1
30 1 20 ILE HA 1 20 ILE MD 4.618 3.694 5.542 3.504 3.415 3.528 0.279 1 0 "[ . 1 . 2 ]" 1
31 1 20 ILE H 1 20 ILE HB 3.575 2.860 4.290 3.614 3.593 3.831 . 0 0 "[ . 1 . 2 ]" 1
32 1 23 GLU H 1 23 GLU QG 4.758 3.806 5.710 3.968 3.514 4.072 0.292 18 0 "[ . 1 . 2 ]" 1
33 1 24 GLY H 1 24 GLY QA 3.126 2.501 3.751 2.300 2.269 2.323 0.232 18 0 "[ . 1 . 2 ]" 1
34 1 26 ILE H 1 26 ILE MG 3.967 2.967 4.967 2.946 2.259 3.265 0.708 1 1 "[+ . 1 . 2 ]" 1
35 1 26 ILE H 1 26 ILE HB 2.726 2.181 3.271 2.172 2.090 2.451 0.091 19 0 "[ . 1 . 2 ]" 1
36 1 26 ILE H 1 26 ILE QG 3.299 2.639 3.959 3.846 3.794 3.977 0.018 1 0 "[ . 1 . 2 ]" 1
37 1 26 ILE H 1 26 ILE MD 3.996 3.197 4.795 3.814 3.046 4.279 0.151 20 0 "[ . 1 . 2 ]" 1
38 1 26 ILE H 1 26 ILE HA 3.304 2.643 3.965 2.848 2.829 2.898 . 0 0 "[ . 1 . 2 ]" 1
39 1 26 ILE HA 1 26 ILE MG 3.510 2.808 4.212 3.085 2.944 3.187 . 0 0 "[ . 1 . 2 ]" 1
40 1 26 ILE HA 1 26 ILE MD 4.009 3.207 4.811 3.467 2.973 3.660 0.234 20 0 "[ . 1 . 2 ]" 1
41 1 27 TYR H 1 27 TYR QB 4.137 3.310 4.964 3.142 3.085 3.208 0.225 1 0 "[ . 1 . 2 ]" 1
42 1 27 TYR H 1 27 TYR HA 2.869 2.295 3.443 2.886 2.863 2.907 . 0 0 "[ . 1 . 2 ]" 1
43 1 27 TYR H 1 27 TYR QE 4.591 3.673 5.509 4.372 4.101 4.492 . 0 0 "[ . 1 . 2 ]" 1
44 1 27 TYR H 1 27 TYR QD 3.881 3.105 4.657 2.473 1.945 2.543 1.160 1 21 [+*******-************] 1
45 1 28 TYR QB 1 28 TYR QE 4.418 3.534 5.302 3.985 3.971 3.996 . 0 0 "[ . 1 . 2 ]" 1
46 1 28 TYR HA 1 28 TYR QD 3.849 3.079 4.619 2.775 2.653 3.017 0.426 3 0 "[ . 1 . 2 ]" 1
47 1 28 TYR H 1 28 TYR QD 3.654 2.923 4.385 2.712 2.515 2.840 0.408 1 0 "[ . 1 . 2 ]" 1
48 1 29 ILE H 1 29 ILE MD 4.704 3.763 5.645 3.801 3.660 3.923 0.103 1 0 "[ . 1 . 2 ]" 1
49 1 29 ILE H 1 29 ILE MG 4.708 3.766 5.650 3.836 3.818 3.847 . 0 0 "[ . 1 . 2 ]" 1
50 1 29 ILE H 1 29 ILE HB 3.594 2.875 4.313 2.689 2.556 2.775 0.319 1 0 "[ . 1 . 2 ]" 1
51 1 29 ILE H 1 29 ILE HA 3.651 2.921 4.381 2.967 2.954 2.974 . 0 0 "[ . 1 . 2 ]" 1
52 1 29 ILE HA 1 29 ILE QG 3.670 2.936 4.404 2.559 2.447 2.619 0.489 1 0 "[ . 1 . 2 ]" 1
53 1 29 ILE HA 1 29 ILE MD 4.262 3.410 5.114 3.840 3.734 3.915 . 0 0 "[ . 1 . 2 ]" 1
54 1 30 ASN HA 1 30 ASN QD 4.778 3.822 5.734 4.052 3.935 4.256 . 0 0 "[ . 1 . 2 ]" 1
55 1 30 ASN H 1 30 ASN HA 3.553 2.842 4.264 2.960 2.923 2.974 . 0 0 "[ . 1 . 2 ]" 1
56 1 30 ASN H 1 30 ASN QB 3.536 2.829 4.243 2.545 2.384 2.821 0.445 1 0 "[ . 1 . 2 ]" 1
57 1 31 HIS H 1 31 HIS QB 2.794 2.235 3.353 2.425 2.177 2.742 0.058 7 0 "[ . 1 . 2 ]" 1
58 1 32 LYS H 1 32 LYS QD 3.325 2.660 3.990 3.914 3.734 4.312 0.322 4 0 "[ . 1 . 2 ]" 1
59 1 32 LYS H 1 32 LYS QG 3.437 2.750 4.124 2.657 2.278 3.931 0.472 1 0 "[ . 1 . 2 ]" 1
60 1 32 LYS H 1 32 LYS HA 3.257 2.606 3.908 2.894 2.721 2.940 . 0 0 "[ . 1 . 2 ]" 1
61 1 33 ASN QB 1 33 ASN QD 3.330 2.664 3.996 2.627 2.346 2.825 0.318 12 0 "[ . 1 . 2 ]" 1
62 1 33 ASN HA 1 33 ASN QD 3.959 3.167 4.751 3.445 3.110 4.460 0.057 18 0 "[ . 1 . 2 ]" 1
63 1 33 ASN H 1 33 ASN HA 3.670 2.936 4.404 2.908 2.861 2.969 0.075 9 0 "[ . 1 . 2 ]" 1
64 1 33 ASN HA 1 33 ASN QB 2.615 2.092 3.138 2.264 2.178 2.452 . 0 0 "[ . 1 . 2 ]" 1
65 1 33 ASN H 1 33 ASN QB 3.669 2.935 4.403 3.104 2.838 3.358 0.097 15 0 "[ . 1 . 2 ]" 1
66 1 34 LYS H 1 34 LYS QG 3.159 2.527 3.791 3.053 2.569 4.344 0.553 6 3 "[ .+ 1 - 2*]" 1
67 1 34 LYS H 1 34 LYS QD 3.870 3.096 4.644 3.439 3.045 4.930 0.286 9 0 "[ . 1 . 2 ]" 1
68 1 34 LYS H 1 34 LYS QB 3.653 2.922 4.384 3.214 2.775 3.399 0.147 15 0 "[ . 1 . 2 ]" 1
69 1 34 LYS H 1 34 LYS HA 2.941 2.353 3.529 2.301 2.267 2.322 0.086 6 0 "[ . 1 . 2 ]" 1
70 1 34 LYS HA 1 34 LYS QG 3.394 2.715 4.073 2.772 2.346 2.957 0.369 9 0 "[ . 1 . 2 ]" 1
71 1 35 THR H 1 35 THR HA 3.133 2.506 3.760 2.958 2.916 2.969 . 0 0 "[ . 1 . 2 ]" 1
72 1 35 THR HA 1 35 THR MG 3.165 2.532 3.798 2.514 2.356 3.202 0.176 20 0 "[ . 1 . 2 ]" 1
73 1 35 THR H 1 35 THR HB 3.658 2.926 4.390 3.792 3.318 3.936 . 0 0 "[ . 1 . 2 ]" 1
74 1 36 THR H 1 36 THR HB 3.061 2.449 3.673 3.678 3.197 3.734 0.061 1 0 "[ . 1 . 2 ]" 1
75 1 37 SER H 1 37 SER QB 3.748 2.998 4.498 2.860 2.725 2.959 0.273 17 0 "[ . 1 . 2 ]" 1
76 1 38 TRP H 1 38 TRP QB 3.812 3.050 4.574 2.695 2.393 2.779 0.657 2 2 "[ + . 1 . - 2 ]" 1
77 1 38 TRP QB 1 38 TRP HE3 3.768 3.014 4.522 2.640 2.542 2.721 0.472 1 0 "[ . 1 . 2 ]" 1
78 1 38 TRP QB 1 38 TRP HD1 3.695 2.956 4.434 2.677 2.613 2.760 0.343 9 0 "[ . 1 . 2 ]" 1
79 1 39 LEU H 1 39 LEU HG 3.417 2.734 4.100 3.048 2.454 4.456 0.356 14 0 "[ . 1 . 2 ]" 1
80 1 39 LEU H 1 39 LEU QD 4.394 3.515 5.273 3.248 2.909 3.658 0.606 1 1 "[+ . 1 . 2 ]" 1
81 1 39 LEU H 1 39 LEU QB 3.049 2.439 3.659 2.436 2.132 2.966 0.307 17 0 "[ . 1 . 2 ]" 1
82 1 39 LEU HA 1 39 LEU QD 4.526 3.621 5.431 3.300 2.860 3.448 0.761 4 3 "[ +. 1 * . -2 ]" 1
83 1 39 LEU HA 1 39 LEU HG 3.871 3.097 4.645 3.385 2.856 3.712 0.241 14 0 "[ . 1 . 2 ]" 1
84 1 40 ASP H 1 40 ASP QB 3.366 2.693 4.039 2.762 2.303 2.927 0.390 3 0 "[ . 1 . 2 ]" 1
85 1 42 ARG H 1 42 ARG QD 4.058 3.246 4.870 4.438 3.983 4.858 . 0 0 "[ . 1 . 2 ]" 1
86 1 42 ARG H 1 42 ARG QG 3.543 2.834 4.252 3.875 2.464 4.054 0.370 13 0 "[ . 1 . 2 ]" 1
87 1 42 ARG HA 1 42 ARG QG 3.163 2.530 3.796 2.492 2.373 3.426 0.157 21 0 "[ . 1 . 2 ]" 1
88 1 43 LEU H 1 43 LEU QD 4.780 3.824 5.736 3.941 3.728 4.068 0.096 1 0 "[ . 1 . 2 ]" 1
89 1 43 LEU H 1 43 LEU QB 3.552 2.842 4.262 2.527 2.263 2.726 0.579 1 2 "[+ . 1 -. 2 ]" 1
90 1 43 LEU H 1 43 LEU HG 3.730 2.984 4.476 4.487 4.396 4.572 0.096 10 0 "[ . 1 . 2 ]" 1
91 1 43 LEU HA 1 43 LEU HG 3.740 2.992 4.488 2.951 2.830 3.193 0.162 12 0 "[ . 1 . 2 ]" 1
92 1 43 LEU HA 1 43 LEU QD 3.178 2.542 3.814 2.223 2.067 2.276 0.475 1 0 "[ . 1 . 2 ]" 1
93 1 44 GLU H 1 44 GLU QG 3.883 3.106 4.660 3.754 2.835 4.488 0.271 18 0 "[ . 1 . 2 ]" 1
94 1 44 GLU HA 1 44 GLU QG 3.581 2.865 4.297 2.788 2.461 3.131 0.404 10 0 "[ . 1 . 2 ]" 1
95 1 45 THR H 1 45 THR MG 4.069 3.255 4.883 3.086 2.905 3.297 0.350 17 0 "[ . 1 . 2 ]" 1
96 1 45 THR H 1 45 THR HB 2.666 2.133 3.199 2.841 2.156 3.768 0.569 1 1 "[+ . 1 . 2 ]" 1
97 1 45 THR HA 1 45 THR MG 4.365 3.492 5.238 3.223 3.173 3.245 0.319 20 0 "[ . 1 . 2 ]" 1
98 1 46 ARG H 1 46 ARG QB 3.791 3.033 4.549 3.042 2.798 3.444 0.235 20 0 "[ . 1 . 2 ]" 1
99 1 46 ARG H 1 46 ARG QG 3.733 2.986 4.480 3.539 1.759 4.202 1.227 1 1 "[+ . 1 . 2 ]" 1
100 1 3 PRO QB 1 4 ASN H 4.211 3.369 5.053 3.426 2.992 3.976 0.377 1 0 "[ . 1 . 2 ]" 1
101 1 3 PRO HD3 1 4 ASN H 4.047 3.238 4.856 3.986 3.873 4.917 0.061 8 0 "[ . 1 . 2 ]" 1
102 1 3 PRO HA 1 4 ASN H 2.924 2.339 3.509 3.431 2.551 3.564 0.055 1 0 "[ . 1 . 2 ]" 1
103 1 4 ASN QB 1 5 SER H 4.401 3.521 5.281 3.773 2.822 4.052 0.699 1 1 "[+ . 1 . 2 ]" 1
104 1 5 SER QB 1 6 SER H 3.178 2.542 3.814 2.935 2.494 3.906 0.092 6 0 "[ . 1 . 2 ]" 1
105 1 7 PRO QB 1 8 ALA H 4.698 3.758 5.638 3.620 3.406 4.044 0.352 11 0 "[ . 1 . 2 ]" 1
106 1 8 ALA MB 1 9 SER H 3.814 3.051 4.577 3.406 2.794 3.749 0.257 9 0 "[ . 1 . 2 ]" 1
107 1 8 ALA HA 1 9 SER H 3.489 2.791 4.187 3.014 2.397 3.437 0.394 12 0 "[ . 1 . 2 ]" 1
108 1 9 SER QB 1 10 GLY H 3.244 2.595 3.893 3.126 2.528 3.822 0.067 7 0 "[ . 1 . 2 ]" 1
109 1 9 SER HA 1 10 GLY H 2.892 . 3.870 2.719 2.190 3.521 . 0 0 "[ . 1 . 2 ]" 1
110 1 11 PRO HA 1 12 LEU H 2.555 2.044 3.066 2.551 2.168 3.497 0.431 8 0 "[ . 1 . 2 ]" 1
111 1 11 PRO QB 1 12 LEU H 3.161 2.529 3.793 3.099 2.384 3.848 0.145 12 0 "[ . 1 . 2 ]" 1
112 1 13 PRO QG 1 14 GLU H 4.733 3.786 5.680 4.589 4.336 4.663 . 0 0 "[ . 1 . 2 ]" 1
113 1 13 PRO HA 1 14 GLU H 2.850 2.280 3.420 2.261 2.213 2.316 0.067 19 0 "[ . 1 . 2 ]" 1
114 1 13 PRO QB 1 14 GLU H 3.688 2.950 4.426 3.014 2.841 3.117 0.109 11 0 "[ . 1 . 2 ]" 1
115 1 14 GLU HA 1 15 GLY H 3.002 2.402 3.602 2.230 2.150 2.284 0.252 1 0 "[ . 1 . 2 ]" 1
116 1 14 GLU QG 1 15 GLY H 3.704 2.963 4.445 3.509 2.792 4.105 0.171 15 0 "[ . 1 . 2 ]" 1
117 1 14 GLU QB 1 15 GLY H 3.757 3.006 4.508 3.300 2.888 3.882 0.118 18 0 "[ . 1 . 2 ]" 1
118 1 15 GLY H 1 16 TRP QB 4.507 3.606 5.408 4.608 4.320 4.894 . 0 0 "[ . 1 . 2 ]" 1
119 1 15 GLY QA 1 16 TRP H 3.653 2.922 4.384 2.870 2.752 2.925 0.170 20 0 "[ . 1 . 2 ]" 1
120 1 16 TRP HE3 1 17 GLU H 3.850 3.080 4.620 4.532 3.877 4.696 0.076 20 0 "[ . 1 . 2 ]" 1
121 1 17 GLU HA 1 18 GLN H 2.874 2.299 3.449 2.168 2.130 2.275 0.169 3 0 "[ . 1 . 2 ]" 1
122 1 17 GLU QG 1 18 GLN H 3.662 2.930 4.394 3.138 2.565 4.151 0.365 1 0 "[ . 1 . 2 ]" 1
123 1 17 GLU QB 1 18 GLN H 3.561 2.849 4.273 3.566 2.731 3.843 0.118 9 0 "[ . 1 . 2 ]" 1
124 1 18 GLN HA 1 19 ALA H 2.713 2.170 3.256 2.192 2.160 2.238 0.010 12 0 "[ . 1 . 2 ]" 1
125 1 18 GLN QG 1 19 ALA H 3.320 2.656 3.984 2.858 2.328 4.051 0.328 1 0 "[ . 1 . 2 ]" 1
126 1 18 GLN QB 1 19 ALA H 2.981 2.385 3.577 3.399 2.854 3.669 0.092 10 0 "[ . 1 . 2 ]" 1
127 1 19 ALA HA 1 20 ILE H 2.637 2.110 3.164 2.373 2.294 2.706 . 0 0 "[ . 1 . 2 ]" 1
128 1 20 ILE QG 1 21 THR H 4.602 3.682 5.522 3.443 3.376 3.722 0.306 3 0 "[ . 1 . 2 ]" 1
129 1 20 ILE HB 1 21 THR H 3.700 2.977 4.423 3.324 2.915 3.495 0.062 1 0 "[ . 1 . 2 ]" 1
130 1 20 ILE HA 1 21 THR H 3.200 2.429 3.971 2.260 2.217 2.280 0.212 1 0 "[ . 1 . 2 ]" 1
131 1 20 ILE MG 1 24 GLY H 4.614 3.691 5.537 5.532 5.358 5.599 0.062 20 0 "[ . 1 . 2 ]" 1
132 1 20 ILE MG 1 24 GLY QA 4.389 3.658 5.267 4.030 3.840 4.340 . 0 0 "[ . 1 . 2 ]" 1
133 1 20 ILE MD 1 24 GLY QA . 3.822 4.742 4.140 3.802 4.815 0.073 1 0 "[ . 1 . 2 ]" 1
134 1 21 THR H 1 25 GLU H 4.284 3.427 5.141 3.426 3.356 3.689 0.071 18 0 "[ . 1 . 2 ]" 1
135 1 21 THR H 1 26 ILE HA 4.833 3.926 5.740 3.776 3.639 3.812 0.287 1 0 "[ . 1 . 2 ]" 1
136 1 21 THR H 1 26 ILE MD 5.281 4.185 6.377 6.160 5.357 6.550 0.173 1 0 "[ . 1 . 2 ]" 1
137 1 23 GLU QG 1 24 GLY H 4.694 3.755 5.633 4.123 3.900 4.761 . 0 0 "[ . 1 . 2 ]" 1
138 1 23 GLU HA 1 24 GLY H 3.394 2.715 4.073 3.448 3.363 3.485 . 0 0 "[ . 1 . 2 ]" 1
139 1 23 GLU QB 1 24 GLY H 3.970 3.176 4.764 3.066 2.878 3.215 0.298 1 0 "[ . 1 . 2 ]" 1
140 1 24 GLY QA 1 25 GLU H 4.334 3.467 5.201 2.975 2.929 2.990 0.538 1 1 "[+ . 1 . 2 ]" 1
141 1 25 GLU QB 1 26 ILE H 3.578 3.446 4.294 3.639 3.268 3.881 0.178 17 0 "[ . 1 . 2 ]" 1
142 1 25 GLU HA 1 26 ILE H 2.556 2.045 3.067 2.171 2.146 2.214 . 0 0 "[ . 1 . 2 ]" 1
143 1 25 GLU QG 1 26 ILE H 3.860 3.168 4.552 3.454 2.485 4.633 0.683 1 1 "[+ . 1 . 2 ]" 1
144 1 26 ILE MG 1 27 TYR H 3.607 2.886 4.328 3.248 2.875 3.658 0.011 20 0 "[ . 1 . 2 ]" 1
145 1 26 ILE QG 1 27 TYR H 4.010 3.208 4.812 2.922 2.636 3.092 0.572 1 1 "[+ . 1 . 2 ]" 1
146 1 26 ILE MD 1 27 TYR H 4.363 3.490 5.236 4.524 4.337 4.573 . 0 0 "[ . 1 . 2 ]" 1
147 1 26 ILE HB 1 27 TYR H 3.667 2.934 4.400 4.377 4.308 4.415 0.015 21 0 "[ . 1 . 2 ]" 1
148 1 26 ILE QG 1 28 TYR QE 3.763 3.010 4.516 4.396 4.017 4.697 0.181 20 0 "[ . 1 . 2 ]" 1
149 1 26 ILE MG 1 28 TYR QE 4.534 3.627 5.441 3.735 3.456 4.353 0.171 20 0 "[ . 1 . 2 ]" 1
150 1 27 TYR QE 1 28 TYR H 5.027 4.022 6.032 5.088 4.893 5.404 . 0 0 "[ . 1 . 2 ]" 1
151 1 27 TYR QB 1 28 TYR H 3.369 2.695 4.043 2.563 2.431 2.624 0.264 1 0 "[ . 1 . 2 ]" 1
152 1 27 TYR HA 1 28 TYR H 3.259 2.607 3.911 2.493 2.444 2.536 0.163 21 0 "[ . 1 . 2 ]" 1
153 1 27 TYR QD 1 28 TYR H 3.794 3.035 4.553 3.191 3.008 3.504 0.027 14 0 "[ . 1 . 2 ]" 1
154 1 27 TYR QE 1 29 ILE MD 4.527 3.622 5.432 3.658 3.067 4.008 0.555 1 1 "[+ . 1 . 2 ]" 1
155 1 27 TYR QD 1 29 ILE MD 4.700 3.760 5.640 4.865 4.524 5.106 . 0 0 "[ . 1 . 2 ]" 1
156 1 27 TYR QE 1 29 ILE QG 4.252 3.402 5.102 2.999 2.582 3.215 0.820 1 1 "[+ . 1 . 2 ]" 1
157 1 28 TYR QB 1 29 ILE H 4.356 3.485 5.227 3.057 2.930 3.145 0.555 1 2 "[+ . -1 . 2 ]" 1
158 1 28 TYR QD 1 29 ILE H 4.483 3.586 5.380 4.200 3.983 4.318 . 0 0 "[ . 1 . 2 ]" 1
159 1 28 TYR HA 1 29 ILE H 3.264 2.611 3.917 2.283 2.232 2.312 0.379 1 0 "[ . 1 . 2 ]" 1
160 1 29 ILE HB 1 30 ASN H 3.876 3.101 4.651 4.059 3.863 4.200 . 0 0 "[ . 1 . 2 ]" 1
161 1 29 ILE MD 1 30 ASN H 4.583 3.666 5.500 5.103 4.948 5.204 . 0 0 "[ . 1 . 2 ]" 1
162 1 29 ILE HA 1 30 ASN H 2.783 2.226 3.340 2.136 2.107 2.178 0.119 3 0 "[ . 1 . 2 ]" 1
163 1 29 ILE QG 1 30 ASN H 3.965 3.172 4.758 4.324 4.142 4.486 . 0 0 "[ . 1 . 2 ]" 1
164 1 30 ASN QB 1 31 HIS H 4.085 3.268 4.902 3.880 3.414 4.034 . 0 0 "[ . 1 . 2 ]" 1
165 1 30 ASN HA 1 31 HIS H 2.959 2.367 3.551 2.252 2.205 2.332 0.162 1 0 "[ . 1 . 2 ]" 1
166 1 31 HIS HA 1 32 LYS H 3.354 2.683 4.025 3.176 3.048 3.510 . 0 0 "[ . 1 . 2 ]" 1
167 1 31 HIS QB 1 32 LYS H 3.177 2.542 3.812 3.514 2.574 3.682 . 0 0 "[ . 1 . 2 ]" 1
168 1 31 HIS HA 1 34 LYS QG 4.762 3.950 5.574 4.189 3.718 5.227 0.232 1 0 "[ . 1 . 2 ]" 1
169 1 31 HIS HA 1 34 LYS HA 4.025 3.102 4.948 3.069 2.991 3.289 0.111 1 0 "[ . 1 . 2 ]" 1
170 1 32 LYS HA 1 33 ASN H 4.142 3.314 4.970 3.409 3.341 3.563 . 0 0 "[ . 1 . 2 ]" 1
171 1 32 LYS QB 1 33 ASN H 3.897 3.118 4.676 3.147 2.580 3.787 0.538 1 1 "[+ . 1 . 2 ]" 1
172 1 33 ASN HA 1 34 LYS H 3.441 2.753 4.129 3.164 3.008 3.247 . 0 0 "[ . 1 . 2 ]" 1
173 1 33 ASN QB 1 34 LYS H 3.907 3.126 4.688 3.795 3.441 3.986 . 0 0 "[ . 1 . 2 ]" 1
174 1 34 LYS QB 1 35 THR H 4.146 3.317 4.975 3.933 3.724 4.032 . 0 0 "[ . 1 . 2 ]" 1
175 1 34 LYS HA 1 35 THR H 3.328 2.662 3.994 2.587 2.339 3.014 0.323 9 0 "[ . 1 . 2 ]" 1
176 1 34 LYS HD3 1 35 THR H 4.563 3.650 5.476 4.822 3.840 5.947 0.471 9 0 "[ . 1 . 2 ]" 1
177 1 34 LYS QG 1 35 THR H 3.872 3.098 4.646 4.553 3.632 4.740 0.094 19 0 "[ . 1 . 2 ]" 1
178 1 35 THR HA 1 36 THR H 2.946 2.357 3.535 2.396 2.315 2.513 0.042 1 0 "[ . 1 . 2 ]" 1
179 1 35 THR HB 1 36 THR H 3.061 2.449 3.673 2.588 2.378 3.722 0.071 3 0 "[ . 1 . 2 ]" 1
180 1 35 THR MG 1 36 THR H 4.168 3.334 5.002 3.767 3.305 3.985 0.029 15 0 "[ . 1 . 2 ]" 1
181 1 36 THR HA 1 37 SER H 3.172 2.538 3.806 2.262 2.182 2.349 0.356 1 0 "[ . 1 . 2 ]" 1
182 1 36 THR MG 1 37 SER H 4.368 3.494 5.242 4.068 3.404 4.209 0.090 8 0 "[ . 1 . 2 ]" 1
183 1 36 THR HB 1 37 SER H 3.481 2.785 4.177 3.244 3.075 4.003 . 0 0 "[ . 1 . 2 ]" 1
184 1 37 SER QB 1 38 TRP H 4.430 3.544 5.316 3.392 2.875 3.534 0.669 1 1 "[+ . 1 . 2 ]" 1
185 1 37 SER HA 1 38 TRP H 3.199 2.559 3.839 2.270 2.207 2.435 0.352 12 0 "[ . 1 . 2 ]" 1
186 1 38 TRP QB 1 39 LEU H 4.256 3.405 5.107 3.507 3.258 3.974 0.147 17 0 "[ . 1 . 2 ]" 1
187 1 38 TRP HA 1 39 LEU H 3.971 3.177 4.765 3.208 2.668 3.371 0.509 4 1 "[ +. 1 . 2 ]" 1
188 1 39 LEU HG 1 40 ASP H 4.375 3.500 5.250 4.354 3.149 4.965 0.351 2 0 "[ . 1 . 2 ]" 1
189 1 39 LEU HA 1 40 ASP H 2.979 2.383 3.575 2.216 2.161 2.270 0.222 18 0 "[ . 1 . 2 ]" 1
190 1 39 LEU QD 1 40 ASP H 4.477 3.582 5.372 3.605 2.736 4.187 0.846 1 1 "[+ . 1 . 2 ]" 1
191 1 39 LEU QB 1 40 ASP H 3.583 2.866 4.300 3.223 2.759 3.958 0.107 8 0 "[ . 1 . 2 ]" 1
192 1 41 PRO QB 1 42 ARG H 3.851 3.081 4.621 3.276 2.453 3.794 0.628 1 1 "[+ . 1 . 2 ]" 1
193 1 41 PRO QG 1 42 ARG H 4.116 3.293 4.939 4.148 3.137 4.689 0.156 3 0 "[ . 1 . 2 ]" 1
194 1 42 ARG QB 1 43 LEU H 3.689 2.951 4.427 2.760 2.355 4.069 0.596 1 1 "[+ . 1 . 2 ]" 1
195 1 42 ARG H 1 43 LEU H 3.572 2.858 4.286 2.962 2.641 4.542 0.256 21 0 "[ . 1 . 2 ]" 1
196 1 42 ARG QG 1 43 LEU H 4.838 3.870 5.806 3.866 3.445 4.353 0.425 1 0 "[ . 1 . 2 ]" 1
197 1 42 ARG HA 1 43 LEU H 3.830 3.064 4.596 3.445 2.538 3.609 0.526 21 2 "[ . 1- . 2+]" 1
198 1 42 ARG QD 1 43 LEU HA 3.813 3.050 4.576 4.466 3.076 4.875 0.299 6 0 "[ . 1 . 2 ]" 1
199 1 42 ARG QD 1 43 LEU QD 4.383 3.506 5.260 3.981 3.462 4.741 0.044 1 0 "[ . 1 . 2 ]" 1
200 1 42 ARG QB 1 43 LEU QD 4.406 3.525 5.287 4.699 4.448 5.255 . 0 0 "[ . 1 . 2 ]" 1
201 1 42 ARG QD 1 43 LEU QB 2.880 2.304 3.456 3.298 2.342 3.655 0.199 11 0 "[ . 1 . 2 ]" 1
202 1 43 LEU H 1 44 GLU H 3.202 2.562 3.842 3.240 2.254 3.826 0.308 13 0 "[ . 1 . 2 ]" 1
203 1 43 LEU HG 1 44 GLU H 3.733 2.986 4.480 4.088 3.480 4.497 0.017 12 0 "[ . 1 . 2 ]" 1
204 1 43 LEU QB 1 44 GLU H 3.357 2.686 4.028 3.770 2.481 4.080 0.205 13 0 "[ . 1 . 2 ]" 1
205 1 43 LEU QD 1 44 GLU H 4.759 3.807 5.711 3.831 3.682 4.232 0.125 7 0 "[ . 1 . 2 ]" 1
206 1 43 LEU HA 1 44 GLU H 3.141 2.513 3.769 2.673 2.382 3.626 0.131 7 0 "[ . 1 . 2 ]" 1
207 1 44 GLU QG 1 45 THR H 3.870 3.096 4.644 4.079 2.100 4.761 0.996 1 1 "[+ . 1 . 2 ]" 1
208 1 44 GLU QB 1 45 THR H 3.661 2.929 4.393 3.511 1.845 4.071 1.084 1 1 "[+ . 1 . 2 ]" 1
209 1 44 GLU HA 1 45 THR H 3.087 2.470 3.704 2.777 2.229 3.496 0.241 11 0 "[ . 1 . 2 ]" 1
210 1 45 THR MG 1 46 ARG H 4.721 3.777 5.665 3.753 3.549 4.130 0.228 17 0 "[ . 1 . 2 ]" 1
211 1 45 THR HA 1 46 ARG H 3.173 2.538 3.808 2.571 2.210 2.919 0.328 19 0 "[ . 1 . 2 ]" 1
212 1 12 LEU HG 1 18 GLN QB 5.125 4.200 6.050 4.771 4.061 5.368 0.139 1 0 "[ . 1 . 2 ]" 1
213 1 12 LEU HG 1 18 GLN H 4.125 3.200 5.050 4.718 4.058 5.103 0.053 14 0 "[ . 1 . 2 ]" 1
214 1 12 LEU HG 1 16 TRP QB 5.125 4.200 6.050 4.871 4.364 5.429 . 0 0 "[ . 1 . 2 ]" 1
215 1 12 LEU HG 1 17 GLU HA 5.125 4.200 6.050 4.685 4.152 5.393 0.048 1 0 "[ . 1 . 2 ]" 1
216 1 12 LEU HG 1 42 ARG QD 5.125 4.200 6.050 5.926 5.011 6.165 0.115 3 0 "[ . 1 . 2 ]" 1
217 1 12 LEU HG 1 28 TYR QD 5.125 4.200 6.050 5.995 5.159 6.220 0.170 12 0 "[ . 1 . 2 ]" 1
218 1 12 LEU HG 1 28 TYR QE 5.125 4.200 6.050 4.801 3.856 6.191 0.344 1 0 "[ . 1 . 2 ]" 1
219 1 12 LEU QD 1 41 PRO QG 5.125 4.200 6.050 5.709 4.571 6.075 0.025 16 0 "[ . 1 . 2 ]" 1
220 1 12 LEU QD 1 42 ARG QD 5.125 4.200 6.050 5.412 4.450 5.808 . 0 0 "[ . 1 . 2 ]" 1
221 1 12 LEU QD 1 42 ARG H 5.125 4.200 6.050 5.746 4.920 6.276 0.226 19 0 "[ . 1 . 2 ]" 1
222 1 12 LEU QD 1 16 TRP QB 5.125 4.200 6.050 4.194 4.100 4.377 0.100 19 0 "[ . 1 . 2 ]" 1
223 1 12 LEU QD 1 28 TYR QD 5.125 4.200 6.050 4.785 4.109 5.167 0.091 9 0 "[ . 1 . 2 ]" 1
224 1 12 LEU QD 1 28 TYR QE 5.125 4.200 6.050 4.147 3.600 4.672 0.600 1 1 "[+ . 1 . 2 ]" 1
225 1 12 LEU QB 1 16 TRP QB 3.680 2.755 4.605 4.321 3.953 4.630 0.025 2 0 "[ . 1 . 2 ]" 1
226 1 12 LEU QD 1 16 TRP H 5.125 4.200 6.050 5.287 5.004 5.461 . 0 0 "[ . 1 . 2 ]" 1
227 1 12 LEU QB 1 16 TRP H 5.125 4.200 6.050 5.003 4.453 5.416 . 0 0 "[ . 1 . 2 ]" 1
228 1 13 PRO QG 1 43 LEU QD 5.085 4.268 5.902 5.755 5.266 6.004 0.102 15 0 "[ . 1 . 2 ]" 1
229 1 15 GLY QA 1 32 LYS QB 3.965 3.172 4.758 4.247 3.063 4.793 0.109 4 0 "[ . 1 . 2 ]" 1
230 1 15 GLY QA 1 32 LYS QD 4.185 3.368 5.002 4.047 3.375 5.033 0.031 20 0 "[ . 1 . 2 ]" 1
231 1 16 TRP HE3 1 28 TYR QB 3.653 2.922 4.384 2.951 2.792 3.185 0.130 2 0 "[ . 1 . 2 ]" 1
232 1 16 TRP H 1 29 ILE HB 4.931 4.145 5.717 6.006 5.903 6.409 0.692 1 1 "[+ . 1 . 2 ]" 1
233 1 16 TRP HA 1 29 ILE H 4.725 3.780 5.670 4.211 4.118 4.487 . 0 0 "[ . 1 . 2 ]" 1
234 1 16 TRP HE3 1 29 ILE H 4.332 3.466 5.192 4.294 3.933 4.585 . 0 0 "[ . 1 . 2 ]" 1
235 1 16 TRP QB 1 29 ILE H 5.250 4.305 6.195 5.166 4.897 5.411 . 0 0 "[ . 1 . 2 ]" 1
236 1 16 TRP HA 1 30 ASN HA 2.860 2.168 3.552 3.119 2.727 3.261 . 0 0 "[ . 1 . 2 ]" 1
237 1 16 TRP HE3 1 30 ASN HA 3.676 2.941 4.411 3.624 3.198 3.958 . 0 0 "[ . 1 . 2 ]" 1
238 1 16 TRP HE3 1 30 ASN H 4.573 3.658 5.488 4.989 4.667 5.321 . 0 0 "[ . 1 . 2 ]" 1
239 1 16 TRP HZ3 1 30 ASN H 4.128 3.302 4.954 4.565 4.061 4.956 0.002 14 0 "[ . 1 . 2 ]" 1
240 1 16 TRP HH2 1 30 ASN H 4.928 4.102 5.754 5.650 5.275 6.096 0.342 1 0 "[ . 1 . 2 ]" 1
241 1 16 TRP HA 1 30 ASN H 4.928 4.102 5.754 5.147 4.858 5.275 . 0 0 "[ . 1 . 2 ]" 1
242 1 16 TRP H 1 30 ASN HA 4.946 4.237 5.655 5.090 4.600 5.569 . 0 0 "[ . 1 . 2 ]" 1
243 1 16 TRP HZ2 1 30 ASN QB 3.262 2.337 4.187 3.841 3.236 4.532 0.345 1 0 "[ . 1 . 2 ]" 1
244 1 16 TRP HZ2 1 30 ASN QD 3.962 3.037 4.887 3.451 2.571 4.263 0.466 1 0 "[ . 1 . 2 ]" 1
245 1 16 TRP HA 1 31 HIS H 3.069 2.135 4.003 3.671 2.931 4.061 0.058 8 0 "[ . 1 . 2 ]" 1
246 1 16 TRP QB 1 31 HIS H 4.626 3.701 5.551 5.358 4.798 5.599 0.048 16 0 "[ . 1 . 2 ]" 1
247 1 16 TRP HD1 1 32 LYS QB 5.495 4.796 6.194 5.863 4.745 6.198 0.051 7 0 "[ . 1 . 2 ]" 1
248 1 16 TRP HD1 1 32 LYS QD 4.491 3.523 5.459 4.440 3.503 5.499 0.040 20 0 "[ . 1 . 2 ]" 1
249 1 17 GLU QB 1 29 ILE MG 4.613 3.690 5.536 4.320 4.008 4.482 . 0 0 "[ . 1 . 2 ]" 1
250 1 17 GLU QB 1 29 ILE MD . 3.690 4.053 3.516 3.320 3.637 0.370 10 0 "[ . 1 . 2 ]" 1
251 1 17 GLU QB 1 29 ILE HB 2.864 2.160 3.568 3.335 2.972 3.524 . 0 0 "[ . 1 . 2 ]" 1
252 1 17 GLU QB 1 29 ILE H 4.005 3.184 4.826 4.467 4.109 4.645 . 0 0 "[ . 1 . 2 ]" 1
253 1 17 GLU H 1 29 ILE MD 4.945 3.956 5.934 4.553 4.262 4.754 . 0 0 "[ . 1 . 2 ]" 1
254 1 17 GLU H 1 29 ILE MG 4.614 3.691 5.537 4.272 4.027 4.498 . 0 0 "[ . 1 . 2 ]" 1
255 1 17 GLU H 1 29 ILE HB 3.634 2.907 4.361 3.008 2.860 3.215 0.047 9 0 "[ . 1 . 2 ]" 1
256 1 17 GLU H 1 29 ILE QG 4.801 3.841 5.761 4.431 3.847 4.921 . 0 0 "[ . 1 . 2 ]" 1
257 1 17 GLU H 1 29 ILE H 4.501 3.541 5.461 3.423 3.172 3.529 0.369 9 0 "[ . 1 . 2 ]" 1
258 1 17 GLU QG 1 29 ILE MD 4.043 3.161 4.925 4.374 3.832 5.192 0.267 14 0 "[ . 1 . 2 ]" 1
259 1 17 GLU QG 1 29 ILE MG 4.731 3.825 5.637 5.627 5.463 5.723 0.086 17 0 "[ . 1 . 2 ]" 1
260 1 17 GLU QG 1 29 ILE HB 4.543 3.661 5.425 4.909 4.611 5.263 . 0 0 "[ . 1 . 2 ]" 1
261 1 17 GLU H 1 30 ASN HA 3.878 3.142 4.614 4.446 4.114 4.642 0.028 15 0 "[ . 1 . 2 ]" 1
262 1 18 GLN QB 1 26 ILE MD 4.824 3.959 5.689 5.053 4.177 5.720 0.031 19 0 "[ . 1 . 2 ]" 1
263 1 18 GLN QB 1 26 ILE QG 4.468 3.474 5.462 4.426 3.464 4.825 0.010 13 0 "[ . 1 . 2 ]" 1
264 1 18 GLN QB 1 27 TYR H 4.949 4.159 5.739 5.350 4.583 5.929 0.190 1 0 "[ . 1 . 2 ]" 1
265 1 18 GLN HA 1 27 TYR H 4.980 4.124 5.836 4.996 4.879 5.114 . 0 0 "[ . 1 . 2 ]" 1
266 1 18 GLN HA 1 28 TYR HA 2.005 . 2.840 2.313 2.258 2.411 . 0 0 "[ . 1 . 2 ]" 1
267 1 18 GLN HA 1 28 TYR QE 4.500 3.698 5.302 4.485 4.378 4.576 . 0 0 "[ . 1 . 2 ]" 1
268 1 18 GLN HA 1 28 TYR QD 3.608 2.886 4.330 3.696 2.807 3.873 0.079 3 0 "[ . 1 . 2 ]" 1
269 1 18 GLN QB 1 28 TYR QD 3.305 2.476 4.134 3.459 2.346 3.741 0.130 9 0 "[ . 1 . 2 ]" 1
270 1 18 GLN QB 1 28 TYR HA 2.810 2.066 3.554 3.719 3.531 3.999 0.445 1 0 "[ . 1 . 2 ]" 1
271 1 18 GLN QB 1 28 TYR QE 4.134 3.307 4.961 3.126 2.960 3.224 0.347 20 0 "[ . 1 . 2 ]" 1
272 1 18 GLN HA 1 29 ILE H 2.800 . 3.656 3.145 3.001 3.271 . 0 0 "[ . 1 . 2 ]" 1
273 1 18 GLN H 1 29 ILE QG 5.045 4.157 5.933 5.323 4.700 5.930 . 0 0 "[ . 1 . 2 ]" 1
274 1 18 GLN H 1 29 ILE HB 4.901 4.013 5.789 5.799 5.655 5.935 0.146 20 0 "[ . 1 . 2 ]" 1
275 1 19 ALA H 1 26 ILE HA 4.032 3.266 4.798 4.837 4.700 4.978 0.180 1 0 "[ . 1 . 2 ]" 1
276 1 19 ALA H 1 26 ILE MD 5.204 4.163 6.245 5.424 5.009 5.905 . 0 0 "[ . 1 . 2 ]" 1
277 1 19 ALA MB 1 27 TYR H 4.719 3.775 5.663 4.801 4.578 4.897 . 0 0 "[ . 1 . 2 ]" 1
278 1 19 ALA MB 1 27 TYR QE 3.585 2.668 4.502 3.761 2.862 4.192 . 0 0 "[ . 1 . 2 ]" 1
279 1 19 ALA MB 1 27 TYR QB 5.888 4.910 6.866 6.066 5.772 6.309 . 0 0 "[ . 1 . 2 ]" 1
280 1 19 ALA MB 1 27 TYR QD 4.593 3.574 5.612 4.660 4.023 4.968 . 0 0 "[ . 1 . 2 ]" 1
281 1 19 ALA H 1 28 TYR HA 3.458 2.766 4.150 3.225 3.131 3.309 . 0 0 "[ . 1 . 2 ]" 1
282 1 19 ALA H 1 28 TYR QD 3.258 2.359 4.157 4.422 4.317 4.808 0.651 1 1 "[+ . 1 . 2 ]" 1
283 1 19 ALA H 1 28 TYR QE 4.266 3.293 5.239 5.342 5.258 5.479 0.240 3 0 "[ . 1 . 2 ]" 1
284 1 19 ALA H 1 29 ILE H 4.103 3.282 4.924 4.252 4.007 4.433 . 0 0 "[ . 1 . 2 ]" 1
285 1 19 ALA MB 1 29 ILE MD 2.919 . 3.863 2.100 1.967 2.232 0.008 12 0 "[ . 1 . 2 ]" 1
286 1 19 ALA MB 1 29 ILE QG 3.910 3.166 4.654 3.041 2.958 3.138 0.208 2 0 "[ . 1 . 2 ]" 1
287 1 20 ILE MD 1 24 GLY H 4.963 4.053 5.873 4.890 4.695 5.697 . 0 0 "[ . 1 . 2 ]" 1
288 1 20 ILE HB 1 25 GLU H 4.303 3.442 5.164 4.387 4.249 4.475 . 0 0 "[ . 1 . 2 ]" 1
289 1 20 ILE HB 1 25 GLU QB 4.843 4.075 5.611 5.379 5.210 5.486 . 0 0 "[ . 1 . 2 ]" 1
290 1 20 ILE H 1 26 ILE MD 3.954 3.183 4.725 5.036 4.827 6.072 1.347 1 1 "[+ . 1 . 2 ]" 1
291 1 20 ILE H 1 26 ILE HA 4.489 3.591 5.387 4.646 4.564 4.954 . 0 0 "[ . 1 . 2 ]" 1
292 1 20 ILE H 1 26 ILE QG 4.567 3.654 5.480 4.178 3.969 4.911 . 0 0 "[ . 1 . 2 ]" 1
293 1 20 ILE HA 1 26 ILE HA 2.815 2.179 3.451 2.325 2.290 2.395 . 0 0 "[ . 1 . 2 ]" 1
294 1 20 ILE MG 1 26 ILE HA 4.505 3.604 5.406 3.285 2.529 3.357 1.075 1 1 "[+ . 1 . 2 ]" 1
295 1 20 ILE QG 1 26 ILE QG 4.147 3.318 4.976 5.128 5.042 5.369 0.393 1 0 "[ . 1 . 2 ]" 1
296 1 20 ILE QG 1 26 ILE H 4.947 4.108 5.786 5.960 5.878 6.471 0.685 1 1 "[+ . 1 . 2 ]" 1
297 1 20 ILE HA 1 26 ILE H 4.786 3.939 5.633 4.515 4.436 4.807 . 0 0 "[ . 1 . 2 ]" 1
298 1 20 ILE QG 1 26 ILE HA 4.069 3.255 4.883 5.045 5.021 5.072 0.189 3 0 "[ . 1 . 2 ]" 1
299 1 20 ILE HB 1 26 ILE HA 4.869 3.935 5.803 3.468 3.426 3.509 0.509 20 2 "[ . 1 - + ]" 1
300 1 20 ILE HA 1 26 ILE QG 4.069 3.255 4.883 3.308 3.219 3.556 0.036 9 0 "[ . 1 . 2 ]" 1
301 1 20 ILE HB 1 27 TYR H 4.002 3.202 4.802 5.084 5.013 5.152 0.350 8 0 "[ . 1 . 2 ]" 1
302 1 20 ILE HA 1 27 TYR H 3.413 2.730 4.096 3.129 2.904 3.228 . 0 0 "[ . 1 . 2 ]" 1
303 1 20 ILE H 1 27 TYR QD 5.065 4.052 6.078 5.051 4.440 5.248 . 0 0 "[ . 1 . 2 ]" 1
304 1 20 ILE QG 1 27 TYR QE 3.785 3.028 4.542 4.920 4.839 5.000 0.458 11 0 "[ . 1 . 2 ]" 1
305 1 20 ILE HA 1 27 TYR QD 3.331 2.665 3.997 2.791 2.504 2.901 0.161 1 0 "[ . 1 . 2 ]" 1
306 1 20 ILE HB 1 27 TYR QE 4.565 3.838 5.292 5.335 5.168 5.396 0.104 11 0 "[ . 1 . 2 ]" 1
307 1 20 ILE H 1 27 TYR QE 4.431 3.545 5.317 4.628 3.582 4.960 . 0 0 "[ . 1 . 2 ]" 1
308 1 25 GLU QG 1 38 TRP HH2 3.914 3.131 4.697 4.379 3.831 4.824 0.127 17 0 "[ . 1 . 2 ]" 1
309 1 25 GLU QG 1 38 TRP HZ3 3.144 2.395 3.893 3.042 2.330 4.026 0.133 17 0 "[ . 1 . 2 ]" 1
310 1 25 GLU QB 1 38 TRP HH2 4.514 3.581 5.447 3.949 3.495 4.264 0.086 17 0 "[ . 1 . 2 ]" 1
311 1 25 GLU QB 1 38 TRP HZ3 3.045 2.192 3.898 2.956 2.248 3.894 . 0 0 "[ . 1 . 2 ]" 1
312 1 26 ILE H 1 38 TRP HZ3 4.913 4.046 5.780 5.413 4.000 5.828 0.048 14 0 "[ . 1 . 2 ]" 1
313 1 27 TYR QE 1 36 THR MG 2.956 2.116 3.796 2.285 2.236 2.448 . 0 0 "[ . 1 . 2 ]" 1
314 1 27 TYR QD 1 36 THR HB 3.512 2.763 4.261 2.849 2.566 4.125 0.197 1 0 "[ . 1 . 2 ]" 1
315 1 27 TYR QD 1 36 THR MG 3.749 2.865 4.633 3.749 2.830 4.123 0.035 8 0 "[ . 1 . 2 ]" 1
316 1 27 TYR QD 1 37 SER H 3.856 2.974 4.738 2.891 2.775 3.345 0.199 10 0 "[ . 1 . 2 ]" 1
317 1 27 TYR HA 1 38 TRP QB 4.225 3.692 4.758 4.719 4.378 4.947 0.189 17 0 "[ . 1 . 2 ]" 1
318 1 27 TYR HA 1 38 TRP HA 3.012 2.295 3.729 3.618 3.075 3.904 0.175 1 0 "[ . 1 . 2 ]" 1
319 1 27 TYR QB 1 38 TRP HZ3 2.985 2.168 3.802 2.831 2.280 3.725 . 0 0 "[ . 1 . 2 ]" 1
320 1 27 TYR QB 1 38 TRP HE3 3.485 2.736 4.234 2.789 2.636 3.223 0.100 10 0 "[ . 1 . 2 ]" 1
321 1 28 TYR H 1 37 SER QB 4.851 3.881 5.821 5.106 4.908 5.671 . 0 0 "[ . 1 . 2 ]" 1
322 1 28 TYR H 1 37 SER H 3.267 2.419 4.115 3.883 3.521 4.179 0.064 10 0 "[ . 1 . 2 ]" 1
323 1 28 TYR QB 1 37 SER QB 4.893 4.068 5.718 4.038 3.826 4.733 0.242 7 0 "[ . 1 . 2 ]" 1
324 1 28 TYR H 1 38 TRP HA 4.062 3.248 4.876 3.187 3.099 3.478 0.149 7 0 "[ . 1 . 2 ]" 1
325 1 28 TYR QE 1 40 ASP HA 5.015 4.085 5.945 4.675 3.930 5.287 0.155 3 0 "[ . 1 . 2 ]" 1
326 1 28 TYR QD 1 40 ASP HA 4.951 3.981 5.921 4.857 3.894 5.607 0.087 20 0 "[ . 1 . 2 ]" 1
327 1 28 TYR QE 1 40 ASP QB 4.815 3.850 5.780 5.337 3.781 6.048 0.268 1 0 "[ . 1 . 2 ]" 1
328 1 29 ILE HA 1 35 THR H 4.531 3.625 5.437 5.176 4.470 5.504 0.067 12 0 "[ . 1 . 2 ]" 1
329 1 29 ILE H 1 36 THR MG 5.582 4.686 6.478 6.518 6.304 6.629 0.151 6 0 "[ . 1 . 2 ]" 1
330 1 29 ILE MG 1 36 THR MG 4.765 3.812 5.718 3.740 3.596 3.907 0.216 1 0 "[ . 1 . 2 ]" 1
331 1 29 ILE MD 1 36 THR MG 4.730 3.784 5.676 4.821 4.513 5.104 . 0 0 "[ . 1 . 2 ]" 1
332 1 29 ILE HA 1 36 THR MG 3.825 3.041 4.609 4.258 4.067 4.400 . 0 0 "[ . 1 . 2 ]" 1
333 1 29 ILE HA 1 36 THR HA 2.854 2.237 3.471 3.169 2.630 3.354 . 0 0 "[ . 1 . 2 ]" 1
334 1 29 ILE QG 1 36 THR MG 4.036 3.183 4.889 4.257 3.754 4.627 . 0 0 "[ . 1 . 2 ]" 1
335 1 29 ILE QG 1 37 SER H 4.019 3.288 4.750 4.946 4.835 5.044 0.294 1 0 "[ . 1 . 2 ]" 1
336 1 29 ILE MG 1 37 SER H 4.214 3.371 5.057 5.098 4.945 5.354 0.297 1 0 "[ . 1 . 2 ]" 1
337 1 29 ILE HA 1 37 SER H 3.960 3.168 4.752 3.686 3.508 3.880 . 0 0 "[ . 1 . 2 ]" 1
338 1 30 ASN QB 1 36 THR HG1 5.269 4.495 6.043 5.446 5.052 5.936 . 0 0 "[ . 1 . 2 ]" 1
339 1 30 ASN H 1 36 THR HA 3.786 2.980 4.592 3.544 2.760 3.892 0.220 8 0 "[ . 1 . 2 ]" 1
340 1 30 ASN H 1 36 THR MG 4.811 3.849 5.773 4.790 4.443 5.131 . 0 0 "[ . 1 . 2 ]" 1
341 1 30 ASN H 1 35 THR H 3.315 2.452 4.178 3.505 2.830 3.776 . 0 0 "[ . 1 . 2 ]" 1
342 1 30 ASN QB 1 35 THR H 2.902 2.143 3.661 2.895 2.479 3.119 . 0 0 "[ . 1 . 2 ]" 1
343 1 30 ASN QD 1 35 THR H 4.898 3.978 5.818 4.483 3.976 5.108 0.002 11 0 "[ . 1 . 2 ]" 1
344 1 30 ASN QB 1 35 THR HB 3.900 3.141 4.659 4.440 4.197 4.694 0.035 8 0 "[ . 1 . 2 ]" 1
345 1 30 ASN H 1 37 SER H 4.915 4.052 5.778 4.278 4.001 4.692 0.051 12 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 20
_Distance_constraint_stats_list.Viol_count 53
_Distance_constraint_stats_list.Viol_total 98.241
_Distance_constraint_stats_list.Viol_max 0.270
_Distance_constraint_stats_list.Viol_rms 0.0371
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0111
_Distance_constraint_stats_list.Viol_average_violations_only 0.0883
_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 15 GLY 2.733 0.270 1 0 "[ . 1 . 2 ]"
1 17 GLU 1.043 0.146 15 0 "[ . 1 . 2 ]"
1 19 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 21 THR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 25 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 27 TYR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 28 TYR 0.870 0.224 7 0 "[ . 1 . 2 ]"
1 29 ILE 1.043 0.146 15 0 "[ . 1 . 2 ]"
1 30 ASN 0.033 0.017 19 0 "[ . 1 . 2 ]"
1 31 HIS 2.733 0.270 1 0 "[ . 1 . 2 ]"
1 35 THR 0.033 0.017 19 0 "[ . 1 . 2 ]"
1 37 SER 0.870 0.224 7 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 15 GLY O 1 31 HIS H 2.300 . 2.500 2.628 2.560 2.770 0.270 1 0 "[ . 1 . 2 ]" 2
2 1 15 GLY O 1 31 HIS N 3.300 2.500 3.500 3.411 3.078 3.525 0.025 1 0 "[ . 1 . 2 ]" 2
3 1 17 GLU O 1 29 ILE H 2.300 . 2.500 2.297 1.769 2.530 0.030 13 0 "[ . 1 . 2 ]" 2
4 1 17 GLU O 1 29 ILE N 3.300 2.500 3.500 3.187 2.722 3.397 . 0 0 "[ . 1 . 2 ]" 2
5 1 17 GLU H 1 29 ILE O 2.300 . 2.500 2.491 2.184 2.646 0.146 15 0 "[ . 1 . 2 ]" 2
6 1 17 GLU N 1 29 ILE O 3.300 2.500 3.500 3.328 3.074 3.451 . 0 0 "[ . 1 . 2 ]" 2
7 1 19 ALA O 1 27 TYR H 2.300 . 2.500 2.268 2.044 2.456 . 0 0 "[ . 1 . 2 ]" 2
8 1 19 ALA O 1 27 TYR N 3.300 2.500 3.500 3.190 3.020 3.306 . 0 0 "[ . 1 . 2 ]" 2
9 1 19 ALA H 1 27 TYR O 2.300 . 2.500 2.150 2.052 2.234 . 0 0 "[ . 1 . 2 ]" 2
10 1 19 ALA N 1 27 TYR O 3.300 2.500 3.500 3.128 3.035 3.214 . 0 0 "[ . 1 . 2 ]" 2
11 1 30 ASN O 1 35 THR H 2.300 . 2.500 2.342 2.109 2.517 0.017 19 0 "[ . 1 . 2 ]" 2
12 1 30 ASN O 1 35 THR N 3.300 2.500 3.500 3.271 3.056 3.471 . 0 0 "[ . 1 . 2 ]" 2
13 1 30 ASN H 1 35 THR O 2.300 . 2.500 2.274 1.913 2.458 . 0 0 "[ . 1 . 2 ]" 2
14 1 30 ASN N 1 35 THR O 3.300 2.500 3.500 3.217 2.831 3.419 . 0 0 "[ . 1 . 2 ]" 2
15 1 28 TYR O 1 37 SER H 2.300 . 2.500 2.314 2.145 2.627 0.127 1 0 "[ . 1 . 2 ]" 2
16 1 28 TYR O 1 37 SER N 3.300 2.500 3.500 3.279 3.069 3.606 0.106 1 0 "[ . 1 . 2 ]" 2
17 1 28 TYR H 1 37 SER O 2.300 . 2.500 2.425 2.161 2.724 0.224 7 0 "[ . 1 . 2 ]" 2
18 1 28 TYR N 1 37 SER O 3.300 2.500 3.500 3.269 3.058 3.586 0.086 1 0 "[ . 1 . 2 ]" 2
19 1 21 THR H 1 25 GLU O 2.300 . 2.500 2.209 1.916 2.411 . 0 0 "[ . 1 . 2 ]" 2
20 1 21 THR N 1 25 GLU O 3.300 2.500 3.500 3.176 2.834 3.383 . 0 0 "[ . 1 . 2 ]" 2
stop_
save_
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