NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
618942 |
5up5   |
30242 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5up5
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 227
_Distance_constraint_stats_list.Viol_count 111
_Distance_constraint_stats_list.Viol_total 162.658
_Distance_constraint_stats_list.Viol_max 0.294
_Distance_constraint_stats_list.Viol_rms 0.0148
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0018
_Distance_constraint_stats_list.Viol_average_violations_only 0.0733
_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 GLN 0.742 0.245 4 0 "[ . 1 . 2]"
1 3 THR 0.176 0.075 8 0 "[ . 1 . 2]"
1 4 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 PHE 0.996 0.213 14 0 "[ . 1 . 2]"
1 9 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 GLU 0.335 0.226 16 0 "[ . 1 . 2]"
1 11 GLU 0.138 0.099 11 0 "[ . 1 . 2]"
1 12 ALA 0.647 0.213 14 0 "[ . 1 . 2]"
1 13 ARG 1.069 0.294 16 0 "[ . 1 . 2]"
1 14 LYS 0.434 0.168 18 0 "[ . 1 . 2]"
1 15 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 GLU 0.566 0.081 1 0 "[ . 1 . 2]"
1 17 LYS 0.350 0.168 18 0 "[ . 1 . 2]"
1 18 GLU 0.084 0.084 14 0 "[ . 1 . 2]"
1 19 LEU 1.405 0.153 15 0 "[ . 1 . 2]"
1 20 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 VAL 1.781 0.153 15 0 "[ . 1 . 2]"
1 27 THR 0.866 0.130 4 0 "[ . 1 . 2]"
1 28 VAL 0.309 0.061 1 0 "[ . 1 . 2]"
1 29 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 ARG 1.773 0.224 16 0 "[ . 1 . 2]"
1 37 VAL 1.942 0.224 16 0 "[ . 1 . 2]"
1 38 THR 1.082 0.130 4 0 "[ . 1 . 2]"
1 39 TRP 0.934 0.245 4 0 "[ . 1 . 2]"
1 40 ASP 0.060 0.060 9 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 GLN HA 1 3 THR H 3.000 . 3.500 3.014 2.146 3.575 0.075 8 0 "[ . 1 . 2]" 1
2 1 2 GLN QB 1 3 THR H 4.000 . 5.000 3.553 2.433 4.087 . 0 0 "[ . 1 . 2]" 1
3 1 2 GLN QB 1 39 TRP H 4.000 . 5.000 3.782 2.783 4.642 . 0 0 "[ . 1 . 2]" 1
4 1 2 GLN QG 1 39 TRP H 4.000 . 5.000 4.660 3.666 5.245 0.245 4 0 "[ . 1 . 2]" 1
5 1 3 THR H 1 3 THR HB 4.000 . 5.000 3.424 2.753 3.770 . 0 0 "[ . 1 . 2]" 1
6 1 3 THR H 1 3 THR MG 4.000 . 5.000 2.474 2.066 3.000 . 0 0 "[ . 1 . 2]" 1
7 1 3 THR H 1 4 GLN H 4.000 . 5.000 4.195 3.669 4.541 . 0 0 "[ . 1 . 2]" 1
8 1 3 THR HA 1 4 GLN H 3.000 . 3.500 2.194 2.137 2.388 . 0 0 "[ . 1 . 2]" 1
9 1 3 THR HB 1 4 GLN H 4.000 . 5.000 4.061 3.417 4.526 . 0 0 "[ . 1 . 2]" 1
10 1 3 THR MG 1 4 GLN H 4.000 . 5.000 4.141 3.408 4.369 . 0 0 "[ . 1 . 2]" 1
11 1 3 THR MG 1 38 THR HA 4.000 . 6.000 3.751 2.397 4.891 . 0 0 "[ . 1 . 2]" 1
12 1 4 GLN H 1 4 GLN HB2 4.000 . 5.000 2.827 2.469 3.394 . 0 0 "[ . 1 . 2]" 1
13 1 4 GLN H 1 4 GLN QB 3.000 . 3.500 2.511 2.287 2.706 . 0 0 "[ . 1 . 2]" 1
14 1 4 GLN H 1 4 GLN HB3 4.000 . 5.000 3.142 2.428 3.803 . 0 0 "[ . 1 . 2]" 1
15 1 4 GLN H 1 37 VAL HA 4.000 . 6.000 5.095 4.823 5.476 . 0 0 "[ . 1 . 2]" 1
16 1 4 GLN H 1 39 TRP HD1 4.000 . 5.000 3.634 2.273 4.574 . 0 0 "[ . 1 . 2]" 1
17 1 4 GLN HA 1 5 GLU H 3.000 . 3.500 2.174 2.137 2.254 . 0 0 "[ . 1 . 2]" 1
18 1 4 GLN QB 1 6 PHE HE1 4.000 . 5.000 2.651 2.042 3.136 . 0 0 "[ . 1 . 2]" 1
19 1 4 GLN QB 1 39 TRP HD1 4.000 . 5.000 3.483 2.150 4.476 . 0 0 "[ . 1 . 2]" 1
20 1 4 GLN HB2 1 6 PHE HE1 4.000 . 5.000 3.644 2.256 4.915 . 0 0 "[ . 1 . 2]" 1
21 1 4 GLN HB3 1 6 PHE HE1 4.000 . 5.000 2.988 2.139 4.293 . 0 0 "[ . 1 . 2]" 1
22 1 4 GLN QG 1 5 GLU H 4.000 . 5.000 3.900 2.596 4.910 . 0 0 "[ . 1 . 2]" 1
23 1 4 GLN QG 1 6 PHE HE1 4.000 . 5.000 3.615 2.953 4.779 . 0 0 "[ . 1 . 2]" 1
24 1 5 GLU H 1 5 GLU HG2 4.000 . 5.000 2.822 1.825 4.558 . 0 0 "[ . 1 . 2]" 1
25 1 5 GLU H 1 5 GLU QG 4.000 . 5.000 2.640 1.811 4.074 . 0 0 "[ . 1 . 2]" 1
26 1 5 GLU H 1 5 GLU HG3 4.000 . 5.000 3.576 2.364 4.589 . 0 0 "[ . 1 . 2]" 1
27 1 5 GLU HA 1 6 PHE H 3.000 . 3.500 2.156 2.041 2.279 . 0 0 "[ . 1 . 2]" 1
28 1 5 GLU QB 1 6 PHE H 4.000 . 5.000 3.359 2.753 3.976 . 0 0 "[ . 1 . 2]" 1
29 1 5 GLU QG 1 6 PHE H 4.000 . 5.000 3.910 2.386 4.640 . 0 0 "[ . 1 . 2]" 1
30 1 5 GLU HG2 1 6 PHE H 4.000 . 6.000 4.511 2.507 5.372 . 0 0 "[ . 1 . 2]" 1
31 1 5 GLU HG3 1 6 PHE H 4.000 . 6.000 4.398 2.993 5.846 . 0 0 "[ . 1 . 2]" 1
32 1 6 PHE H 1 6 PHE HB2 4.000 . 5.000 2.632 2.416 2.837 . 0 0 "[ . 1 . 2]" 1
33 1 6 PHE H 1 6 PHE HD1 4.000 . 5.000 3.155 2.312 4.005 . 0 0 "[ . 1 . 2]" 1
34 1 6 PHE HA 1 6 PHE HD1 4.000 . 5.000 4.287 3.938 4.540 . 0 0 "[ . 1 . 2]" 1
35 1 6 PHE HA 1 6 PHE HD2 4.000 . 5.000 2.793 2.409 3.143 . 0 0 "[ . 1 . 2]" 1
36 1 6 PHE HB2 1 12 ALA MB 3.000 . 3.500 2.345 1.910 3.249 . 0 0 "[ . 1 . 2]" 1
37 1 6 PHE HB3 1 11 GLU QB 4.000 . 5.000 2.617 1.701 3.897 0.099 11 0 "[ . 1 . 2]" 1
38 1 6 PHE HB3 1 12 ALA MB 4.000 . 5.000 3.188 2.611 3.963 . 0 0 "[ . 1 . 2]" 1
39 1 6 PHE HD1 1 12 ALA MB 4.000 . 5.000 2.862 1.882 4.260 . 0 0 "[ . 1 . 2]" 1
40 1 6 PHE HD1 1 36 ARG HA 4.000 . 5.000 3.898 2.488 5.195 0.195 16 0 "[ . 1 . 2]" 1
41 1 6 PHE HD1 1 37 VAL H 4.000 . 5.000 3.008 2.127 4.033 . 0 0 "[ . 1 . 2]" 1
42 1 6 PHE HD1 1 37 VAL MG1 4.000 . 5.000 3.944 2.151 5.098 0.098 13 0 "[ . 1 . 2]" 1
43 1 6 PHE HD1 1 37 VAL QG 4.000 . 5.000 2.409 2.013 3.732 . 0 0 "[ . 1 . 2]" 1
44 1 6 PHE HD1 1 37 VAL MG2 4.000 . 5.000 2.949 2.023 5.099 0.099 9 0 "[ . 1 . 2]" 1
45 1 6 PHE HD2 1 11 GLU QB 4.000 . 5.000 2.369 1.806 3.807 . 0 0 "[ . 1 . 2]" 1
46 1 6 PHE HD2 1 12 ALA MB 4.000 . 5.000 4.785 4.041 5.213 0.213 14 0 "[ . 1 . 2]" 1
47 1 6 PHE HE1 1 37 VAL H 4.000 . 5.000 3.890 2.965 4.980 . 0 0 "[ . 1 . 2]" 1
48 1 6 PHE HE1 1 37 VAL HB 4.000 . 5.000 2.884 1.800 4.572 . 0 0 "[ . 1 . 2]" 1
49 1 6 PHE HE1 1 37 VAL MG1 4.000 . 6.000 3.367 1.880 5.126 . 0 0 "[ . 1 . 2]" 1
50 1 6 PHE HE1 1 37 VAL QG 4.000 . 5.000 2.856 1.879 4.475 . 0 0 "[ . 1 . 2]" 1
51 1 6 PHE HE1 1 37 VAL MG2 4.000 . 6.000 3.595 2.415 4.989 . 0 0 "[ . 1 . 2]" 1
52 1 9 GLU QB 1 10 GLU H 4.000 . 5.000 3.509 3.034 3.918 . 0 0 "[ . 1 . 2]" 1
53 1 10 GLU H 1 10 GLU HB2 4.000 . 5.000 3.164 3.091 3.294 . 0 0 "[ . 1 . 2]" 1
54 1 10 GLU H 1 10 GLU HB3 4.000 . 5.000 3.709 3.606 3.818 . 0 0 "[ . 1 . 2]" 1
55 1 10 GLU H 1 10 GLU QG 4.000 . 6.000 4.201 4.091 4.539 . 0 0 "[ . 1 . 2]" 1
56 1 10 GLU H 1 11 GLU H 4.000 . 5.000 2.630 2.418 2.929 . 0 0 "[ . 1 . 2]" 1
57 1 10 GLU H 1 12 ALA H 4.000 . 5.000 4.108 3.629 4.757 . 0 0 "[ . 1 . 2]" 1
58 1 10 GLU HA 1 13 ARG H 4.000 . 5.000 3.617 3.126 4.436 . 0 0 "[ . 1 . 2]" 1
59 1 10 GLU HA 1 13 ARG QG 4.000 . 5.000 3.589 2.689 5.226 0.226 16 0 "[ . 1 . 2]" 1
60 1 10 GLU QB 1 11 GLU H 4.000 . 5.000 3.800 3.660 4.069 . 0 0 "[ . 1 . 2]" 1
61 1 10 GLU QG 1 12 ALA H 4.000 . 5.000 4.489 3.128 5.048 0.048 4 0 "[ . 1 . 2]" 1
62 1 11 GLU H 1 11 GLU QB 3.000 . 3.500 2.511 2.425 2.607 . 0 0 "[ . 1 . 2]" 1
63 1 11 GLU H 1 11 GLU HG2 4.000 . 5.000 2.694 2.015 3.662 . 0 0 "[ . 1 . 2]" 1
64 1 11 GLU H 1 11 GLU QG 3.000 . 3.500 2.223 2.004 2.503 . 0 0 "[ . 1 . 2]" 1
65 1 11 GLU H 1 11 GLU HG3 4.000 . 5.000 3.118 2.056 3.922 . 0 0 "[ . 1 . 2]" 1
66 1 11 GLU H 1 12 ALA H 3.000 . 3.500 2.544 2.310 2.705 . 0 0 "[ . 1 . 2]" 1
67 1 11 GLU H 1 13 ARG H 4.000 . 5.000 4.342 3.888 5.021 0.021 16 0 "[ . 1 . 2]" 1
68 1 11 GLU HA 1 14 LYS H 4.000 . 5.000 3.260 2.612 3.680 . 0 0 "[ . 1 . 2]" 1
69 1 11 GLU HA 1 14 LYS HB2 4.000 . 5.000 3.054 2.440 3.962 . 0 0 "[ . 1 . 2]" 1
70 1 11 GLU HA 1 14 LYS QB 4.000 . 5.000 2.549 1.818 3.629 . 0 0 "[ . 1 . 2]" 1
71 1 11 GLU HA 1 14 LYS HB3 4.000 . 5.000 2.980 1.829 4.562 . 0 0 "[ . 1 . 2]" 1
72 1 11 GLU HA 1 14 LYS QD 4.000 . 5.000 3.266 1.847 4.776 . 0 0 "[ . 1 . 2]" 1
73 1 11 GLU QB 1 12 ALA H 4.000 . 5.000 2.996 2.523 3.521 . 0 0 "[ . 1 . 2]" 1
74 1 12 ALA H 1 13 ARG H 3.000 . 3.500 2.677 2.377 2.955 . 0 0 "[ . 1 . 2]" 1
75 1 12 ALA H 1 13 ARG QG 4.000 . 5.000 4.299 3.747 5.124 0.124 12 0 "[ . 1 . 2]" 1
76 1 12 ALA HA 1 15 ALA H 4.000 . 5.000 3.774 3.295 4.228 . 0 0 "[ . 1 . 2]" 1
77 1 12 ALA HA 1 15 ALA MB 4.000 . 5.000 3.131 2.303 3.681 . 0 0 "[ . 1 . 2]" 1
78 1 12 ALA MB 1 13 ARG H 4.000 . 5.000 2.561 2.017 3.002 . 0 0 "[ . 1 . 2]" 1
79 1 12 ALA MB 1 13 ARG HA 4.000 . 5.000 3.906 3.773 4.076 . 0 0 "[ . 1 . 2]" 1
80 1 12 ALA MB 1 14 LYS H 4.000 . 5.000 4.435 4.013 4.756 . 0 0 "[ . 1 . 2]" 1
81 1 13 ARG H 1 13 ARG HB2 4.000 . 5.000 2.504 2.384 2.679 . 0 0 "[ . 1 . 2]" 1
82 1 13 ARG H 1 13 ARG QB 3.000 . 3.500 2.461 2.351 2.617 . 0 0 "[ . 1 . 2]" 1
83 1 13 ARG H 1 13 ARG HB3 4.000 . 5.000 3.622 3.577 3.671 . 0 0 "[ . 1 . 2]" 1
84 1 13 ARG H 1 13 ARG QG 3.000 . 3.500 2.367 2.133 3.492 . 0 0 "[ . 1 . 2]" 1
85 1 13 ARG H 1 14 LYS H 4.000 . 5.000 2.491 2.352 2.709 . 0 0 "[ . 1 . 2]" 1
86 1 13 ARG HA 1 13 ARG HD2 4.000 . 5.000 2.762 2.145 4.010 . 0 0 "[ . 1 . 2]" 1
87 1 13 ARG HA 1 13 ARG QD 3.000 . 3.500 2.378 1.955 3.794 0.294 16 0 "[ . 1 . 2]" 1
88 1 13 ARG HA 1 13 ARG HD3 4.000 . 5.000 3.322 1.973 4.694 . 0 0 "[ . 1 . 2]" 1
89 1 13 ARG HA 1 16 GLU H 4.000 . 5.000 3.298 2.899 3.762 . 0 0 "[ . 1 . 2]" 1
90 1 13 ARG HA 1 16 GLU HB2 4.000 . 5.000 3.029 2.521 4.081 . 0 0 "[ . 1 . 2]" 1
91 1 13 ARG HA 1 16 GLU QB 3.000 . 3.500 2.185 1.730 2.850 0.070 3 0 "[ . 1 . 2]" 1
92 1 13 ARG HA 1 16 GLU HB3 4.000 . 5.000 2.258 1.749 2.964 0.051 3 0 "[ . 1 . 2]" 1
93 1 13 ARG HA 1 16 GLU QG 4.000 . 5.000 4.051 3.215 4.931 . 0 0 "[ . 1 . 2]" 1
94 1 13 ARG QB 1 14 LYS H 4.000 . 5.000 2.824 2.397 3.304 . 0 0 "[ . 1 . 2]" 1
95 1 13 ARG QD 1 14 LYS H 4.000 . 6.000 4.985 3.976 5.912 . 0 0 "[ . 1 . 2]" 1
96 1 14 LYS H 1 14 LYS HB2 4.000 . 5.000 2.541 2.384 2.699 . 0 0 "[ . 1 . 2]" 1
97 1 14 LYS H 1 14 LYS QB 3.000 . 3.500 2.256 2.160 2.473 . 0 0 "[ . 1 . 2]" 1
98 1 14 LYS H 1 14 LYS HB3 4.000 . 5.000 2.642 2.331 3.632 . 0 0 "[ . 1 . 2]" 1
99 1 14 LYS H 1 14 LYS QD 4.000 . 5.000 4.262 2.095 4.728 . 0 0 "[ . 1 . 2]" 1
100 1 14 LYS H 1 14 LYS HG2 4.000 . 5.000 4.351 3.444 4.593 . 0 0 "[ . 1 . 2]" 1
101 1 14 LYS H 1 14 LYS HG3 4.000 . 5.000 4.254 2.295 4.567 . 0 0 "[ . 1 . 2]" 1
102 1 14 LYS H 1 15 ALA H 4.000 . 5.000 2.667 2.463 2.847 . 0 0 "[ . 1 . 2]" 1
103 1 14 LYS H 1 15 ALA MB 4.000 . 6.000 4.343 4.126 4.535 . 0 0 "[ . 1 . 2]" 1
104 1 14 LYS HA 1 14 LYS QD 4.000 . 5.000 4.066 2.876 4.371 . 0 0 "[ . 1 . 2]" 1
105 1 14 LYS HA 1 14 LYS HG2 4.000 . 5.000 3.193 2.577 3.747 . 0 0 "[ . 1 . 2]" 1
106 1 14 LYS HA 1 14 LYS HG3 4.000 . 5.000 2.706 2.478 3.145 . 0 0 "[ . 1 . 2]" 1
107 1 14 LYS HA 1 17 LYS H 4.000 . 5.000 3.840 3.149 4.464 . 0 0 "[ . 1 . 2]" 1
108 1 14 LYS HA 1 17 LYS QB 4.000 . 5.000 3.250 2.261 4.485 . 0 0 "[ . 1 . 2]" 1
109 1 14 LYS HA 1 17 LYS QD 4.000 . 5.000 3.960 2.385 5.168 0.168 18 0 "[ . 1 . 2]" 1
110 1 14 LYS HA 1 18 GLU H 4.000 . 6.000 5.215 4.430 6.084 0.084 14 0 "[ . 1 . 2]" 1
111 1 14 LYS QB 1 15 ALA H 4.000 . 5.000 2.495 2.278 2.781 . 0 0 "[ . 1 . 2]" 1
112 1 14 LYS HB2 1 15 ALA H 4.000 . 5.000 3.655 2.498 4.091 . 0 0 "[ . 1 . 2]" 1
113 1 14 LYS HB3 1 15 ALA H 4.000 . 5.000 2.675 2.299 3.611 . 0 0 "[ . 1 . 2]" 1
114 1 14 LYS QG 1 15 ALA H 4.000 . 5.000 3.652 3.068 4.483 . 0 0 "[ . 1 . 2]" 1
115 1 15 ALA H 1 15 ALA MB 3.000 . 3.500 2.260 2.233 2.292 . 0 0 "[ . 1 . 2]" 1
116 1 15 ALA H 1 16 GLU H 4.000 . 5.000 2.589 2.356 2.856 . 0 0 "[ . 1 . 2]" 1
117 1 15 ALA HA 1 18 GLU H 4.000 . 5.000 3.835 3.260 4.485 . 0 0 "[ . 1 . 2]" 1
118 1 15 ALA HA 1 18 GLU QB 4.000 . 5.000 3.519 2.412 4.874 . 0 0 "[ . 1 . 2]" 1
119 1 15 ALA MB 1 16 GLU H 3.000 . 3.500 2.493 2.220 2.725 . 0 0 "[ . 1 . 2]" 1
120 1 15 ALA MB 1 16 GLU HA 4.000 . 5.000 3.830 3.688 3.969 . 0 0 "[ . 1 . 2]" 1
121 1 15 ALA MB 1 19 LEU QD 4.000 . 5.000 2.669 2.136 3.397 . 0 0 "[ . 1 . 2]" 1
122 1 16 GLU H 1 16 GLU HB2 3.000 . 3.500 2.474 2.358 2.722 . 0 0 "[ . 1 . 2]" 1
123 1 16 GLU H 1 16 GLU HB3 3.000 . 3.500 2.515 2.247 2.624 . 0 0 "[ . 1 . 2]" 1
124 1 16 GLU H 1 16 GLU QG 4.000 . 5.000 4.006 3.955 4.068 . 0 0 "[ . 1 . 2]" 1
125 1 16 GLU H 1 17 LYS H 4.000 . 5.000 2.767 2.638 2.907 . 0 0 "[ . 1 . 2]" 1
126 1 16 GLU H 1 26 VAL QG 4.000 . 5.000 4.342 3.619 5.050 0.050 14 0 "[ . 1 . 2]" 1
127 1 16 GLU HA 1 19 LEU QB 4.000 . 5.000 2.627 1.850 3.986 . 0 0 "[ . 1 . 2]" 1
128 1 16 GLU HA 1 19 LEU QD 4.000 . 5.000 3.293 1.996 4.634 . 0 0 "[ . 1 . 2]" 1
129 1 16 GLU HA 1 19 LEU HG 4.000 . 5.000 4.304 3.207 5.075 0.075 20 0 "[ . 1 . 2]" 1
130 1 16 GLU HA 1 26 VAL MG1 4.000 . 5.000 3.086 1.929 4.238 . 0 0 "[ . 1 . 2]" 1
131 1 16 GLU HA 1 26 VAL QG 3.000 . 3.500 2.547 1.719 3.157 0.081 1 0 "[ . 1 . 2]" 1
132 1 16 GLU HA 1 26 VAL MG2 4.000 . 5.000 3.192 1.723 4.887 0.077 1 0 "[ . 1 . 2]" 1
133 1 16 GLU QB 1 17 LYS H 4.000 . 5.000 2.685 2.438 2.938 . 0 0 "[ . 1 . 2]" 1
134 1 16 GLU QB 1 26 VAL QG 3.000 . 3.500 3.161 2.062 3.556 0.056 18 0 "[ . 1 . 2]" 1
135 1 16 GLU QG 1 17 LYS H 4.000 . 6.000 3.882 3.553 4.270 . 0 0 "[ . 1 . 2]" 1
136 1 16 GLU QG 1 17 LYS HA 4.000 . 5.000 4.013 3.390 4.853 . 0 0 "[ . 1 . 2]" 1
137 1 17 LYS H 1 17 LYS QB 3.000 . 3.500 2.281 2.072 2.554 . 0 0 "[ . 1 . 2]" 1
138 1 17 LYS H 1 18 GLU H 4.000 . 5.000 2.737 2.549 2.977 . 0 0 "[ . 1 . 2]" 1
139 1 17 LYS HA 1 17 LYS HG2 4.000 . 5.000 3.166 2.486 3.856 . 0 0 "[ . 1 . 2]" 1
140 1 17 LYS HA 1 17 LYS HG3 4.000 . 5.000 2.950 2.512 3.793 . 0 0 "[ . 1 . 2]" 1
141 1 17 LYS QB 1 18 GLU H 4.000 . 5.000 2.810 2.406 3.529 . 0 0 "[ . 1 . 2]" 1
142 1 18 GLU H 1 18 GLU QG 4.000 . 5.000 3.318 2.209 4.096 . 0 0 "[ . 1 . 2]" 1
143 1 18 GLU HA 1 21 LYS QB 4.000 . 5.000 3.476 2.509 4.650 . 0 0 "[ . 1 . 2]" 1
144 1 18 GLU QB 1 19 LEU H 4.000 . 5.000 2.669 2.254 3.801 . 0 0 "[ . 1 . 2]" 1
145 1 19 LEU H 1 19 LEU HG 4.000 . 5.000 3.459 2.244 4.705 . 0 0 "[ . 1 . 2]" 1
146 1 19 LEU HA 1 19 LEU QD 3.000 . 3.500 2.085 1.982 2.426 . 0 0 "[ . 1 . 2]" 1
147 1 19 LEU HA 1 19 LEU HG 4.000 . 5.000 3.369 2.608 3.826 . 0 0 "[ . 1 . 2]" 1
148 1 19 LEU QB 1 20 ARG H 4.000 . 5.000 3.075 2.574 3.641 . 0 0 "[ . 1 . 2]" 1
149 1 19 LEU QB 1 26 VAL H 4.000 . 5.000 4.880 4.177 5.153 0.153 15 0 "[ . 1 . 2]" 1
150 1 19 LEU QB 1 26 VAL QG 3.000 . 3.500 2.143 1.688 3.234 0.112 18 0 "[ . 1 . 2]" 1
151 1 19 LEU HB2 1 26 VAL MG1 4.000 . 5.000 2.729 1.920 4.069 . 0 0 "[ . 1 . 2]" 1
152 1 19 LEU HB2 1 26 VAL MG2 4.000 . 5.000 3.665 2.622 4.970 . 0 0 "[ . 1 . 2]" 1
153 1 19 LEU HB3 1 26 VAL MG1 4.000 . 5.000 2.607 1.709 4.241 0.091 15 0 "[ . 1 . 2]" 1
154 1 19 LEU HB3 1 26 VAL MG2 4.000 . 5.000 3.777 2.168 5.074 0.074 13 0 "[ . 1 . 2]" 1
155 1 19 LEU QD 1 26 VAL QG 3.000 . 3.500 2.410 1.826 3.130 . 0 0 "[ . 1 . 2]" 1
156 1 19 LEU MD1 1 39 TRP QB 4.000 . 5.000 3.076 2.017 5.091 0.091 16 0 "[ . 1 . 2]" 1
157 1 19 LEU MD2 1 39 TRP QB 4.000 . 5.000 3.916 2.234 5.017 0.017 6 0 "[ . 1 . 2]" 1
158 1 20 ARG H 1 20 ARG QD 4.000 . 5.000 3.940 3.364 4.408 . 0 0 "[ . 1 . 2]" 1
159 1 20 ARG H 1 20 ARG QG 3.000 . 3.500 2.287 2.025 2.665 . 0 0 "[ . 1 . 2]" 1
160 1 20 ARG H 1 26 VAL QG 4.000 . 6.000 4.052 3.227 5.417 . 0 0 "[ . 1 . 2]" 1
161 1 20 ARG HA 1 20 ARG QD 4.000 . 5.000 4.281 2.306 4.619 . 0 0 "[ . 1 . 2]" 1
162 1 20 ARG HA 1 20 ARG HG2 4.000 . 5.000 3.359 2.469 3.898 . 0 0 "[ . 1 . 2]" 1
163 1 20 ARG HA 1 20 ARG QG 3.000 . 3.500 3.041 2.369 3.418 . 0 0 "[ . 1 . 2]" 1
164 1 20 ARG HA 1 20 ARG HG3 4.000 . 5.000 3.508 2.756 3.865 . 0 0 "[ . 1 . 2]" 1
165 1 21 LYS HA 1 21 LYS QD 4.000 . 5.000 3.430 2.078 4.362 . 0 0 "[ . 1 . 2]" 1
166 1 25 ARG HA 1 26 VAL H 3.000 . 3.500 2.324 2.134 2.614 . 0 0 "[ . 1 . 2]" 1
167 1 25 ARG QB 1 26 VAL H 4.000 . 5.000 3.746 2.650 4.045 . 0 0 "[ . 1 . 2]" 1
168 1 26 VAL H 1 26 VAL MG1 4.000 . 5.000 2.960 2.417 3.914 . 0 0 "[ . 1 . 2]" 1
169 1 26 VAL H 1 26 VAL QG 3.000 . 3.500 2.089 1.916 2.471 . 0 0 "[ . 1 . 2]" 1
170 1 26 VAL H 1 26 VAL MG2 4.000 . 5.000 2.145 1.952 2.498 . 0 0 "[ . 1 . 2]" 1
171 1 26 VAL HA 1 27 THR H 3.000 . 3.500 2.178 2.086 2.275 . 0 0 "[ . 1 . 2]" 1
172 1 26 VAL HA 1 39 TRP HA 4.000 . 5.000 2.456 1.859 3.469 . 0 0 "[ . 1 . 2]" 1
173 1 26 VAL HA 1 39 TRP QB 4.000 . 5.000 3.165 2.452 3.974 . 0 0 "[ . 1 . 2]" 1
174 1 26 VAL HB 1 27 THR HA 4.000 . 6.000 4.653 4.315 5.018 . 0 0 "[ . 1 . 2]" 1
175 1 26 VAL HB 1 39 TRP QB 4.000 . 5.000 4.069 3.146 4.869 . 0 0 "[ . 1 . 2]" 1
176 1 26 VAL QG 1 27 THR HA 4.000 . 5.000 4.030 3.511 4.433 . 0 0 "[ . 1 . 2]" 1
177 1 26 VAL QG 1 39 TRP QB 4.000 . 5.000 2.246 1.748 3.093 0.052 10 0 "[ . 1 . 2]" 1
178 1 26 VAL QG 1 40 ASP H 4.000 . 6.000 4.126 2.833 6.060 0.060 9 0 "[ . 1 . 2]" 1
179 1 26 VAL MG1 1 27 THR H 4.000 . 5.000 3.923 2.901 4.160 . 0 0 "[ . 1 . 2]" 1
180 1 26 VAL MG1 1 39 TRP QB 4.000 . 5.000 2.263 1.749 3.119 0.051 10 0 "[ . 1 . 2]" 1
181 1 26 VAL MG2 1 27 THR H 4.000 . 5.000 4.108 3.733 4.410 . 0 0 "[ . 1 . 2]" 1
182 1 26 VAL MG2 1 39 TRP QB 4.000 . 5.000 4.529 2.486 5.127 0.127 9 0 "[ . 1 . 2]" 1
183 1 27 THR H 1 27 THR HB 4.000 . 5.000 2.704 2.496 2.865 . 0 0 "[ . 1 . 2]" 1
184 1 27 THR H 1 27 THR MG 4.000 . 5.000 3.918 3.823 3.989 . 0 0 "[ . 1 . 2]" 1
185 1 27 THR H 1 37 VAL QG 4.000 . 5.000 3.133 2.491 3.982 . 0 0 "[ . 1 . 2]" 1
186 1 27 THR H 1 38 THR H 4.000 . 5.000 3.492 2.683 3.971 . 0 0 "[ . 1 . 2]" 1
187 1 27 THR HA 1 28 VAL H 3.000 . 3.500 2.196 2.138 2.244 . 0 0 "[ . 1 . 2]" 1
188 1 27 THR HA 1 28 VAL HB 4.000 . 5.000 4.788 4.584 4.915 . 0 0 "[ . 1 . 2]" 1
189 1 27 THR HA 1 28 VAL MG1 4.000 . 6.000 3.771 3.671 3.911 . 0 0 "[ . 1 . 2]" 1
190 1 27 THR HA 1 28 VAL QG 4.000 . 5.000 3.715 3.621 3.843 . 0 0 "[ . 1 . 2]" 1
191 1 27 THR HA 1 28 VAL MG2 4.000 . 6.000 5.594 5.529 5.634 . 0 0 "[ . 1 . 2]" 1
192 1 27 THR HA 1 38 THR H 4.000 . 5.000 4.968 4.481 5.130 0.130 4 0 "[ . 1 . 2]" 1
193 1 27 THR HA 1 38 THR HB 4.000 . 6.000 5.270 4.707 5.761 . 0 0 "[ . 1 . 2]" 1
194 1 27 THR HB 1 28 VAL H 4.000 . 5.000 4.425 4.328 4.489 . 0 0 "[ . 1 . 2]" 1
195 1 27 THR MG 1 28 VAL H 4.000 . 5.000 3.233 2.927 3.382 . 0 0 "[ . 1 . 2]" 1
196 1 27 THR MG 1 28 VAL HA 4.000 . 6.000 4.228 4.074 4.391 . 0 0 "[ . 1 . 2]" 1
197 1 28 VAL H 1 28 VAL HB 4.000 . 5.000 2.748 2.605 2.905 . 0 0 "[ . 1 . 2]" 1
198 1 28 VAL H 1 38 THR H 4.000 . 5.000 4.763 4.251 5.061 0.061 1 0 "[ . 1 . 2]" 1
199 1 28 VAL HA 1 29 THR H 3.000 . 3.500 2.184 2.115 2.311 . 0 0 "[ . 1 . 2]" 1
200 1 28 VAL HA 1 37 VAL HA 4.000 . 5.000 2.138 1.744 2.966 0.056 8 0 "[ . 1 . 2]" 1
201 1 28 VAL HA 1 37 VAL MG1 4.000 . 6.000 3.680 2.646 5.488 . 0 0 "[ . 1 . 2]" 1
202 1 28 VAL HA 1 37 VAL QG 4.000 . 5.000 2.802 2.040 3.899 . 0 0 "[ . 1 . 2]" 1
203 1 28 VAL HA 1 37 VAL MG2 4.000 . 6.000 2.956 2.101 3.990 . 0 0 "[ . 1 . 2]" 1
204 1 28 VAL HA 1 38 THR H 4.000 . 5.000 3.219 2.490 3.963 . 0 0 "[ . 1 . 2]" 1
205 1 28 VAL QG 1 29 THR H 4.000 . 5.000 2.862 2.247 3.516 . 0 0 "[ . 1 . 2]" 1
206 1 28 VAL QG 1 29 THR HA 4.000 . 6.000 3.781 3.393 4.002 . 0 0 "[ . 1 . 2]" 1
207 1 28 VAL MG1 1 29 THR H 4.000 . 5.000 4.134 3.750 4.377 . 0 0 "[ . 1 . 2]" 1
208 1 28 VAL MG2 1 29 THR H 4.000 . 5.000 2.930 2.265 3.717 . 0 0 "[ . 1 . 2]" 1
209 1 29 THR H 1 29 THR MG 4.000 . 5.000 3.291 1.898 4.015 . 0 0 "[ . 1 . 2]" 1
210 1 36 ARG HA 1 37 VAL H 3.000 . 3.500 2.159 2.067 2.295 . 0 0 "[ . 1 . 2]" 1
211 1 36 ARG QG 1 37 VAL H 4.000 . 5.000 3.946 3.075 4.505 . 0 0 "[ . 1 . 2]" 1
212 1 36 ARG HG2 1 37 VAL H 4.000 . 5.000 4.497 3.456 5.224 0.224 16 0 "[ . 1 . 2]" 1
213 1 36 ARG HG3 1 37 VAL H 4.000 . 5.000 4.549 3.406 5.178 0.178 18 0 "[ . 1 . 2]" 1
214 1 37 VAL H 1 37 VAL HB 4.000 . 5.000 2.656 2.466 3.163 . 0 0 "[ . 1 . 2]" 1
215 1 37 VAL H 1 37 VAL QG 4.000 . 5.000 2.318 2.014 2.889 . 0 0 "[ . 1 . 2]" 1
216 1 37 VAL HA 1 38 THR H 3.000 . 3.500 2.158 2.098 2.210 . 0 0 "[ . 1 . 2]" 1
217 1 37 VAL QG 1 38 THR H 4.000 . 5.000 3.049 2.522 3.391 . 0 0 "[ . 1 . 2]" 1
218 1 37 VAL QG 1 38 THR HA 4.000 . 6.000 3.962 3.687 4.265 . 0 0 "[ . 1 . 2]" 1
219 1 37 VAL MG1 1 38 THR H 4.000 . 5.000 3.394 2.549 4.214 . 0 0 "[ . 1 . 2]" 1
220 1 37 VAL MG2 1 38 THR H 4.000 . 5.000 3.946 2.640 4.338 . 0 0 "[ . 1 . 2]" 1
221 1 38 THR H 1 38 THR HB 3.000 . 3.500 2.554 2.429 2.683 . 0 0 "[ . 1 . 2]" 1
222 1 38 THR H 1 39 TRP H 4.000 . 5.000 4.294 4.178 4.486 . 0 0 "[ . 1 . 2]" 1
223 1 38 THR HA 1 39 TRP H 3.000 . 3.500 2.192 2.119 2.256 . 0 0 "[ . 1 . 2]" 1
224 1 38 THR HB 1 39 TRP H 4.000 . 5.000 4.373 4.122 4.501 . 0 0 "[ . 1 . 2]" 1
225 1 38 THR MG 1 39 TRP H 3.000 . 3.500 3.218 2.656 3.450 . 0 0 "[ . 1 . 2]" 1
226 1 39 TRP HA 1 40 ASP H 3.000 . 3.500 2.287 2.145 2.527 . 0 0 "[ . 1 . 2]" 1
227 1 39 TRP QB 1 40 ASP H 4.000 . 5.000 2.871 2.047 3.830 . 0 0 "[ . 1 . 2]" 1
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