NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
625551 |
5v1e   |
30263 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5v1e
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 180
_Distance_constraint_stats_list.Viol_count 107
_Distance_constraint_stats_list.Viol_total 76.930
_Distance_constraint_stats_list.Viol_max 0.264
_Distance_constraint_stats_list.Viol_rms 0.0222
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0043
_Distance_constraint_stats_list.Viol_average_violations_only 0.0719
_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 1 ARG 0.550 0.186 6 0 "[ . 1]"
1 2 GLN 0.451 0.186 6 0 "[ . 1]"
1 3 TYR 2.020 0.256 9 0 "[ . 1]"
1 4 MET 0.455 0.118 9 0 "[ . 1]"
1 5 ARG 0.855 0.264 5 0 "[ . 1]"
1 6 GLN 1.770 0.264 5 0 "[ . 1]"
1 7 ILE 1.097 0.119 3 0 "[ . 1]"
1 8 GLU 0.817 0.104 8 0 "[ . 1]"
1 9 GLN 1.831 0.104 8 0 "[ . 1]"
1 10 ALA 0.705 0.098 9 0 "[ . 1]"
1 11 LEU 1.034 0.147 6 0 "[ . 1]"
1 12 ARG 0.416 0.072 8 0 "[ . 1]"
1 13 TYR 0.000 0.000 . 0 "[ . 1]"
1 14 GLY 0.000 0.000 . 0 "[ . 1]"
1 15 TYR 0.000 0.000 . 0 "[ . 1]"
1 16 ARG 0.000 0.000 . 0 "[ . 1]"
1 17 ILE 0.252 0.099 1 0 "[ . 1]"
1 18 SER 0.000 0.000 . 0 "[ . 1]"
1 19 ARG 0.000 0.000 . 0 "[ . 1]"
1 20 ARG 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 1 ARG H1 1 1 ARG HA 3.400 . 3.400 2.693 2.238 2.931 . 0 0 "[ . 1]" 1
2 1 1 ARG H1 1 1 ARG QB 3.400 . 3.400 2.646 2.152 3.334 . 0 0 "[ . 1]" 1
3 1 1 ARG H1 1 1 ARG QD 5.000 . 5.000 4.471 4.084 5.111 0.111 6 0 "[ . 1]" 1
4 1 1 ARG H1 1 1 ARG HG2 5.000 . 5.000 3.099 2.379 3.821 . 0 0 "[ . 1]" 1
5 1 1 ARG H1 1 2 GLN H 5.000 . 5.000 4.357 4.227 4.530 . 0 0 "[ . 1]" 1
6 1 1 ARG HA 1 1 ARG QG 2.800 . 2.800 2.282 2.173 2.437 . 0 0 "[ . 1]" 1
7 1 1 ARG HA 1 2 GLN H 2.800 . 2.800 2.658 2.562 2.865 0.065 6 0 "[ . 1]" 1
8 1 1 ARG QB 1 1 ARG QD 2.800 . 2.800 2.047 1.861 2.203 . 0 0 "[ . 1]" 1
9 1 1 ARG QB 1 2 GLN H 2.800 . 2.800 1.901 1.614 2.041 0.186 6 0 "[ . 1]" 1
10 1 1 ARG QB 1 2 GLN HA 5.000 . 5.000 4.264 4.108 4.336 . 0 0 "[ . 1]" 1
11 1 1 ARG QB 1 2 GLN QE 5.000 . 5.000 3.215 2.220 3.723 . 0 0 "[ . 1]" 1
12 1 1 ARG QB 1 2 GLN QG 5.000 . 5.000 3.436 2.928 3.668 . 0 0 "[ . 1]" 1
13 1 1 ARG QB 1 3 TYR QE 5.000 . 5.000 2.833 2.394 3.481 . 0 0 "[ . 1]" 1
14 1 1 ARG QD 1 1 ARG HG2 2.800 . 2.800 2.365 2.157 2.542 . 0 0 "[ . 1]" 1
15 1 1 ARG QD 1 2 GLN QG 5.000 . 5.000 3.557 3.029 3.964 . 0 0 "[ . 1]" 1
16 1 2 GLN H 1 2 GLN HA 2.800 . 2.800 2.765 2.744 2.813 0.013 10 0 "[ . 1]" 1
17 1 2 GLN H 1 2 GLN QB 3.400 . 3.400 2.802 2.749 2.873 . 0 0 "[ . 1]" 1
18 1 2 GLN H 1 2 GLN QE 5.000 . 5.000 3.105 1.958 3.394 . 0 0 "[ . 1]" 1
19 1 2 GLN H 1 3 TYR QE 5.000 . 5.000 4.401 3.670 4.636 . 0 0 "[ . 1]" 1
20 1 2 GLN HA 1 2 GLN QE 5.000 . 5.000 4.390 4.024 4.509 . 0 0 "[ . 1]" 1
21 1 2 GLN HA 1 2 GLN QG 3.400 . 3.400 2.643 2.597 2.744 . 0 0 "[ . 1]" 1
22 1 2 GLN QB 1 3 TYR H . . 3.400 2.600 2.370 2.803 . 0 0 "[ . 1]" 1
23 1 2 GLN QE 1 3 TYR QE 2.800 . 2.800 2.091 1.911 2.520 . 0 0 "[ . 1]" 1
24 1 3 TYR H 1 3 TYR QB . . 3.400 2.888 2.863 2.933 . 0 0 "[ . 1]" 1
25 1 3 TYR H 1 3 TYR QD . . 2.800 2.627 2.203 2.743 . 0 0 "[ . 1]" 1
26 1 3 TYR H 1 3 TYR QE 3.400 . 3.400 3.566 3.359 3.656 0.256 9 0 "[ . 1]" 1
27 1 3 TYR H 1 4 MET ME 5.000 . 5.000 2.860 2.506 3.176 . 0 0 "[ . 1]" 1
28 1 3 TYR HA 1 3 TYR QD 3.400 . 3.400 2.648 2.438 3.269 . 0 0 "[ . 1]" 1
29 1 3 TYR HA 1 3 TYR QE 5.000 . 5.000 4.773 4.683 5.045 0.045 10 0 "[ . 1]" 1
30 1 3 TYR HA 1 4 MET H 5.000 . 5.000 3.524 3.484 3.568 . 0 0 "[ . 1]" 1
31 1 3 TYR QB 1 3 TYR QD 2.800 . 2.800 2.169 2.138 2.193 . 0 0 "[ . 1]" 1
32 1 3 TYR QB 1 4 MET H 5.000 . 5.000 2.795 2.551 2.969 . 0 0 "[ . 1]" 1
33 1 3 TYR QB 1 4 MET ME 3.400 . 3.400 1.906 1.802 2.017 . 0 0 "[ . 1]" 1
34 1 3 TYR QB 1 6 GLN H 5.000 . 5.000 4.587 4.543 4.641 . 0 0 "[ . 1]" 1
35 1 3 TYR QD 1 4 MET H 5.000 . 5.000 3.576 2.611 3.819 . 0 0 "[ . 1]" 1
36 1 3 TYR QD 1 4 MET ME 5.000 . 5.000 1.776 1.682 1.820 0.118 9 0 "[ . 1]" 1
37 1 3 TYR QE 1 4 MET ME 5.000 . 5.000 3.438 3.352 3.522 . 0 0 "[ . 1]" 1
38 1 4 MET H 1 4 MET QB 3.400 . 3.400 2.557 2.342 2.671 . 0 0 "[ . 1]" 1
39 1 4 MET H 1 4 MET QG 3.400 . 3.400 2.256 1.850 2.960 . 0 0 "[ . 1]" 1
40 1 4 MET H 1 6 GLN H 5.000 . 5.000 4.714 4.633 4.798 . 0 0 "[ . 1]" 1
41 1 4 MET HA 1 5 ARG H 3.400 . 3.400 3.416 3.386 3.445 0.045 5 0 "[ . 1]" 1
42 1 4 MET HA 1 6 GLN H 5.000 . 5.000 4.191 4.076 4.350 . 0 0 "[ . 1]" 1
43 1 4 MET HA 1 7 ILE H 5.000 . 5.000 3.289 3.159 3.478 . 0 0 "[ . 1]" 1
44 1 4 MET HA 1 8 GLU H 5.000 . 5.000 3.788 3.622 3.974 . 0 0 "[ . 1]" 1
45 1 4 MET QB 1 5 ARG H 5.000 . 5.000 3.058 2.960 3.163 . 0 0 "[ . 1]" 1
46 1 5 ARG H 1 5 ARG QD 5.000 . 5.000 4.228 3.916 4.381 . 0 0 "[ . 1]" 1
47 1 5 ARG H 1 5 ARG QG 5.000 . 5.000 3.374 2.085 3.988 . 0 0 "[ . 1]" 1
48 1 5 ARG H 1 6 GLN QG 5.000 . 5.000 4.171 4.045 4.221 . 0 0 "[ . 1]" 1
49 1 5 ARG HA 1 5 ARG QD 5.000 . 5.000 3.855 1.929 4.548 . 0 0 "[ . 1]" 1
50 1 5 ARG HA 1 6 GLN H 5.000 . 5.000 3.565 3.546 3.584 . 0 0 "[ . 1]" 1
51 1 5 ARG HA 1 6 GLN QE 5.000 . 5.000 4.349 4.306 4.395 . 0 0 "[ . 1]" 1
52 1 5 ARG HA 1 7 ILE H 5.000 . 5.000 4.420 4.367 4.477 . 0 0 "[ . 1]" 1
53 1 5 ARG QB 1 6 GLN H 5.000 . 5.000 2.893 2.436 3.517 . 0 0 "[ . 1]" 1
54 1 5 ARG QB 1 6 GLN QE 5.000 . 5.000 2.743 2.214 3.573 . 0 0 "[ . 1]" 1
55 1 5 ARG QD 1 6 GLN H 5.000 . 5.000 3.492 2.391 4.457 . 0 0 "[ . 1]" 1
56 1 5 ARG QD 1 6 GLN HA 5.000 . 5.000 3.714 2.475 4.502 . 0 0 "[ . 1]" 1
57 1 5 ARG QG 1 6 GLN HA 5.000 . 5.000 3.655 2.842 4.474 . 0 0 "[ . 1]" 1
58 1 5 ARG QG 1 6 GLN QE 5.000 . 5.000 2.862 1.536 4.013 0.264 5 0 "[ . 1]" 1
59 1 6 GLN H 1 6 GLN QG 2.800 . 2.800 2.113 1.970 2.165 . 0 0 "[ . 1]" 1
60 1 6 GLN H 1 7 ILE HB 5.000 . 5.000 5.082 5.034 5.119 0.119 3 0 "[ . 1]" 1
61 1 6 GLN HA 1 7 ILE HG12 5.000 . 5.000 5.025 4.969 5.045 0.045 8 0 "[ . 1]" 1
62 1 6 GLN HA 1 8 GLU H 5.000 . 5.000 4.253 4.095 4.413 . 0 0 "[ . 1]" 1
63 1 6 GLN HA 1 9 GLN H 5.000 . 5.000 3.517 3.321 3.735 . 0 0 "[ . 1]" 1
64 1 6 GLN QB 1 7 ILE H 5.000 . 5.000 3.363 3.300 3.411 . 0 0 "[ . 1]" 1
65 1 6 GLN QE 1 7 ILE HG12 5.000 . 5.000 4.469 4.429 4.515 . 0 0 "[ . 1]" 1
66 1 6 GLN QE 1 7 ILE QG 5.000 . 5.000 3.842 3.749 3.919 . 0 0 "[ . 1]" 1
67 1 6 GLN QG 1 7 ILE HA 5.000 . 5.000 3.560 3.481 3.677 . 0 0 "[ . 1]" 1
68 1 6 GLN QG 1 7 ILE HG12 5.000 . 5.000 1.951 1.927 2.031 . 0 0 "[ . 1]" 1
69 1 6 GLN QG 1 7 ILE MG 5.000 . 5.000 3.773 3.727 3.807 . 0 0 "[ . 1]" 1
70 1 7 ILE H 1 7 ILE HB 3.400 . 3.400 2.923 2.861 2.969 . 0 0 "[ . 1]" 1
71 1 7 ILE H 1 7 ILE HG12 5.000 . 5.000 2.115 2.050 2.183 . 0 0 "[ . 1]" 1
72 1 7 ILE H 1 8 GLU H 5.000 . 5.000 2.456 2.419 2.493 . 0 0 "[ . 1]" 1
73 1 7 ILE H 1 8 GLU QB 5.000 . 5.000 4.224 4.179 4.259 . 0 0 "[ . 1]" 1
74 1 7 ILE H 1 8 GLU QG 5.000 . 5.000 4.491 4.317 4.622 . 0 0 "[ . 1]" 1
75 1 7 ILE HA 1 7 ILE HG12 . . 3.400 2.839 2.750 2.901 . 0 0 "[ . 1]" 1
76 1 7 ILE HA 1 7 ILE MG 2.800 . 2.800 2.144 2.079 2.174 . 0 0 "[ . 1]" 1
77 1 7 ILE HA 1 8 GLU H 5.000 . 5.000 3.486 3.468 3.509 . 0 0 "[ . 1]" 1
78 1 7 ILE HA 1 9 GLN H 5.000 . 5.000 4.315 3.870 4.643 . 0 0 "[ . 1]" 1
79 1 7 ILE HA 1 10 ALA H 5.000 . 5.000 3.289 2.814 3.563 . 0 0 "[ . 1]" 1
80 1 7 ILE HA 1 10 ALA MB 5.000 . 5.000 2.530 2.132 3.043 . 0 0 "[ . 1]" 1
81 1 7 ILE HB 1 8 GLU H 3.400 . 3.400 2.815 2.706 2.902 . 0 0 "[ . 1]" 1
82 1 7 ILE HB 1 8 GLU HA 5.000 . 5.000 3.973 3.917 4.069 . 0 0 "[ . 1]" 1
83 1 7 ILE HB 1 8 GLU QG 5.000 . 5.000 3.551 3.311 4.076 . 0 0 "[ . 1]" 1
84 1 7 ILE HG12 1 7 ILE MG 3.400 . 3.400 2.460 2.390 2.533 . 0 0 "[ . 1]" 1
85 1 7 ILE MG 1 8 GLU H 5.000 . 5.000 4.072 4.033 4.105 . 0 0 "[ . 1]" 1
86 1 8 GLU H 1 8 GLU QB 2.800 . 2.800 2.167 2.140 2.208 . 0 0 "[ . 1]" 1
87 1 8 GLU H 1 8 GLU QG 5.000 . 5.000 2.674 2.515 2.797 . 0 0 "[ . 1]" 1
88 1 8 GLU H 1 9 GLN H 3.400 . 3.400 2.501 2.384 2.570 . 0 0 "[ . 1]" 1
89 1 8 GLU H 1 9 GLN QB 5.000 . 5.000 4.345 4.269 4.482 . 0 0 "[ . 1]" 1
90 1 8 GLU H 1 9 GLN QG 5.000 . 5.000 4.237 3.970 4.529 . 0 0 "[ . 1]" 1
91 1 8 GLU HA 1 8 GLU QB . . 2.800 2.463 2.443 2.492 . 0 0 "[ . 1]" 1
92 1 8 GLU HA 1 8 GLU QG . . 3.400 2.200 2.047 2.441 . 0 0 "[ . 1]" 1
93 1 8 GLU HA 1 9 GLN H . . 3.400 3.482 3.448 3.504 0.104 8 0 "[ . 1]" 1
94 1 8 GLU HA 1 10 ALA H 5.000 . 5.000 4.065 3.759 4.297 . 0 0 "[ . 1]" 1
95 1 8 GLU HA 1 11 LEU H 5.000 . 5.000 3.795 3.389 4.097 . 0 0 "[ . 1]" 1
96 1 8 GLU QB 1 9 GLN H 3.400 . 3.400 2.514 2.357 2.640 . 0 0 "[ . 1]" 1
97 1 8 GLU QB 1 10 ALA H 5.000 . 5.000 4.416 4.329 4.501 . 0 0 "[ . 1]" 1
98 1 9 GLN H 1 9 GLN HA . . 2.800 2.829 2.787 2.878 0.078 2 0 "[ . 1]" 1
99 1 9 GLN H 1 9 GLN QB 3.400 . 3.400 2.278 2.246 2.326 . 0 0 "[ . 1]" 1
100 1 9 GLN H 1 9 GLN QG . . 2.800 2.347 2.152 2.602 . 0 0 "[ . 1]" 1
101 1 9 GLN HA 1 9 GLN QE 5.000 . 5.000 3.541 2.194 4.492 . 0 0 "[ . 1]" 1
102 1 9 GLN HA 1 10 ALA H 3.400 . 3.400 3.470 3.434 3.498 0.098 9 0 "[ . 1]" 1
103 1 9 GLN QG 1 10 ALA H 5.000 . 5.000 4.207 4.061 4.330 . 0 0 "[ . 1]" 1
104 1 10 ALA H 1 10 ALA MB 3.400 . 3.400 2.223 2.157 2.265 . 0 0 "[ . 1]" 1
105 1 10 ALA H 1 11 LEU H 2.800 . 2.800 2.703 2.566 2.803 0.003 4 0 "[ . 1]" 1
106 1 10 ALA H 1 11 LEU QD 5.000 . 5.000 3.375 3.084 3.597 . 0 0 "[ . 1]" 1
107 1 10 ALA HA 1 11 LEU H 5.000 . 5.000 3.548 3.517 3.581 . 0 0 "[ . 1]" 1
108 1 10 ALA MB 1 11 LEU H 5.000 . 5.000 2.519 2.350 2.701 . 0 0 "[ . 1]" 1
109 1 10 ALA MB 1 13 TYR QE 5.000 . 5.000 2.996 2.686 3.331 . 0 0 "[ . 1]" 1
110 1 11 LEU H 1 11 LEU QB 3.400 . 3.400 2.534 2.315 2.914 . 0 0 "[ . 1]" 1
111 1 11 LEU H 1 11 LEU QD 2.800 . 2.800 1.758 1.653 1.977 0.147 6 0 "[ . 1]" 1
112 1 11 LEU H 1 12 ARG H 3.400 . 3.400 2.773 2.601 2.850 . 0 0 "[ . 1]" 1
113 1 11 LEU HA 1 12 ARG H 3.400 . 3.400 3.437 3.399 3.472 0.072 8 0 "[ . 1]" 1
114 1 11 LEU QB 1 11 LEU QD 2.800 . 2.800 1.948 1.874 1.999 . 0 0 "[ . 1]" 1
115 1 12 ARG H 1 12 ARG HA 2.800 . 2.800 2.803 2.791 2.817 0.017 3 0 "[ . 1]" 1
116 1 12 ARG H 1 12 ARG QB 2.800 . 2.800 2.270 2.118 2.412 . 0 0 "[ . 1]" 1
117 1 12 ARG H 1 12 ARG QD 5.000 . 5.000 3.848 3.233 4.485 . 0 0 "[ . 1]" 1
118 1 12 ARG H 1 13 TYR QD 5.000 . 5.000 4.444 4.187 4.588 . 0 0 "[ . 1]" 1
119 1 12 ARG HA 1 12 ARG QB . . 2.800 2.415 2.378 2.474 . 0 0 "[ . 1]" 1
120 1 12 ARG HA 1 12 ARG QD 5.000 . 5.000 3.917 3.395 4.145 . 0 0 "[ . 1]" 1
121 1 12 ARG HA 1 12 ARG QG 3.400 . 3.400 2.318 2.163 2.418 . 0 0 "[ . 1]" 1
122 1 12 ARG HA 1 15 TYR H 5.000 . 5.000 3.723 3.298 4.318 . 0 0 "[ . 1]" 1
123 1 12 ARG HA 1 15 TYR QD 5.000 . 5.000 2.458 2.087 2.959 . 0 0 "[ . 1]" 1
124 1 12 ARG QB 1 13 TYR H 2.800 . 2.800 2.381 2.297 2.471 . 0 0 "[ . 1]" 1
125 1 12 ARG QB 1 13 TYR QD 5.000 . 5.000 2.730 2.482 3.036 . 0 0 "[ . 1]" 1
126 1 12 ARG QD 1 13 TYR H 5.000 . 5.000 4.034 3.181 4.504 . 0 0 "[ . 1]" 1
127 1 12 ARG QD 1 13 TYR QE 5.000 . 5.000 2.920 2.186 3.554 . 0 0 "[ . 1]" 1
128 1 13 TYR H 1 13 TYR QB 3.400 . 3.400 2.819 2.723 2.923 . 0 0 "[ . 1]" 1
129 1 13 TYR H 1 14 GLY H 3.400 . 3.400 2.510 2.289 2.641 . 0 0 "[ . 1]" 1
130 1 13 TYR HA 1 13 TYR QD 3.400 . 3.400 2.438 2.240 2.718 . 0 0 "[ . 1]" 1
131 1 13 TYR HA 1 14 GLY H 5.000 . 5.000 3.455 3.361 3.512 . 0 0 "[ . 1]" 1
132 1 13 TYR HA 1 16 ARG H 5.000 . 5.000 3.143 2.865 3.396 . 0 0 "[ . 1]" 1
133 1 13 TYR QB 1 13 TYR QD 2.800 . 2.800 2.225 2.182 2.257 . 0 0 "[ . 1]" 1
134 1 13 TYR QB 1 14 GLY H 5.000 . 5.000 2.971 2.706 3.342 . 0 0 "[ . 1]" 1
135 1 13 TYR QD 1 14 GLY H 5.000 . 5.000 4.118 3.979 4.211 . 0 0 "[ . 1]" 1
136 1 14 GLY H 1 14 GLY QA . . 2.800 2.197 2.182 2.210 . 0 0 "[ . 1]" 1
137 1 14 GLY H 1 15 TYR H 5.000 . 5.000 2.678 2.564 2.768 . 0 0 "[ . 1]" 1
138 1 14 GLY H 1 15 TYR QD 5.000 . 5.000 4.542 3.330 4.850 . 0 0 "[ . 1]" 1
139 1 14 GLY QA 1 15 TYR H 5.000 . 5.000 2.711 2.613 2.788 . 0 0 "[ . 1]" 1
140 1 14 GLY QA 1 15 TYR QD 5.000 . 5.000 4.041 3.662 4.298 . 0 0 "[ . 1]" 1
141 1 14 GLY QA 1 17 ILE MD 5.000 . 5.000 2.467 2.116 2.984 . 0 0 "[ . 1]" 1
142 1 14 GLY QA 1 17 ILE QG 5.000 . 5.000 2.911 2.180 3.649 . 0 0 "[ . 1]" 1
143 1 15 TYR H 1 15 TYR QD 5.000 . 5.000 2.872 1.896 3.126 . 0 0 "[ . 1]" 1
144 1 15 TYR H 1 15 TYR QE 5.000 . 5.000 4.210 3.946 4.404 . 0 0 "[ . 1]" 1
145 1 15 TYR HA 1 15 TYR QB 2.800 . 2.800 2.301 2.264 2.342 . 0 0 "[ . 1]" 1
146 1 15 TYR HA 1 15 TYR QD 3.400 . 3.400 2.283 2.036 2.943 . 0 0 "[ . 1]" 1
147 1 15 TYR HA 1 15 TYR QE 5.000 . 5.000 4.480 4.351 4.620 . 0 0 "[ . 1]" 1
148 1 15 TYR HA 1 17 ILE H 5.000 . 5.000 4.003 3.382 4.609 . 0 0 "[ . 1]" 1
149 1 15 TYR QB 1 15 TYR QD 2.800 . 2.800 2.191 2.151 2.240 . 0 0 "[ . 1]" 1
150 1 16 ARG H 1 16 ARG QG 5.000 . 5.000 3.667 2.253 4.008 . 0 0 "[ . 1]" 1
151 1 16 ARG HA 1 16 ARG QD 5.000 . 5.000 3.140 2.087 4.202 . 0 0 "[ . 1]" 1
152 1 16 ARG QD 1 17 ILE HA 5.000 . 5.000 4.224 4.075 4.516 . 0 0 "[ . 1]" 1
153 1 17 ILE H 1 17 ILE MD 3.400 . 3.400 2.555 2.129 2.711 . 0 0 "[ . 1]" 1
154 1 17 ILE H 1 17 ILE QG 5.000 . 5.000 1.803 1.701 1.913 0.099 1 0 "[ . 1]" 1
155 1 17 ILE H 1 18 SER H 5.000 . 5.000 4.486 4.448 4.522 . 0 0 "[ . 1]" 1
156 1 17 ILE HA 1 17 ILE HB 2.800 . 2.800 2.589 2.545 2.651 . 0 0 "[ . 1]" 1
157 1 17 ILE HA 1 17 ILE MG 2.800 . 2.800 2.193 2.027 2.257 . 0 0 "[ . 1]" 1
158 1 17 ILE HA 1 18 SER H 3.400 . 3.400 2.380 2.341 2.458 . 0 0 "[ . 1]" 1
159 1 17 ILE HB 1 17 ILE QG 2.800 . 2.800 2.452 2.421 2.475 . 0 0 "[ . 1]" 1
160 1 17 ILE HB 1 18 SER QB 5.000 . 5.000 4.528 4.391 4.627 . 0 0 "[ . 1]" 1
161 1 17 ILE MD 1 18 SER H 5.000 . 5.000 3.371 3.125 3.638 . 0 0 "[ . 1]" 1
162 1 17 ILE MD 1 18 SER HA 5.000 . 5.000 3.575 3.364 3.831 . 0 0 "[ . 1]" 1
163 1 17 ILE QG 1 17 ILE MG 2.800 . 2.800 2.060 2.024 2.091 . 0 0 "[ . 1]" 1
164 1 17 ILE QG 1 18 SER H 5.000 . 5.000 4.246 4.206 4.317 . 0 0 "[ . 1]" 1
165 1 17 ILE MG 1 18 SER H 5.000 . 5.000 3.271 3.067 3.398 . 0 0 "[ . 1]" 1
166 1 18 SER H 1 19 ARG QG 5.000 . 5.000 4.243 4.013 4.548 . 0 0 "[ . 1]" 1
167 1 18 SER HA 1 19 ARG H 5.000 . 5.000 2.236 2.128 2.364 . 0 0 "[ . 1]" 1
168 1 18 SER QB 1 19 ARG H 5.000 . 5.000 2.839 2.397 3.112 . 0 0 "[ . 1]" 1
169 1 18 SER QB 1 20 ARG H 5.000 . 5.000 4.651 4.586 4.683 . 0 0 "[ . 1]" 1
170 1 19 ARG H 1 19 ARG QD 5.000 . 5.000 4.119 2.395 4.602 . 0 0 "[ . 1]" 1
171 1 19 ARG H 1 19 ARG QG 3.400 . 3.400 2.650 2.267 2.827 . 0 0 "[ . 1]" 1
172 1 19 ARG H 1 20 ARG H 5.000 . 5.000 4.139 4.038 4.242 . 0 0 "[ . 1]" 1
173 1 19 ARG HA 1 20 ARG H 5.000 . 5.000 2.102 2.071 2.127 . 0 0 "[ . 1]" 1
174 1 19 ARG HA 1 20 ARG QB 5.000 . 5.000 4.373 4.188 4.536 . 0 0 "[ . 1]" 1
175 1 19 ARG QB 1 19 ARG QD 2.800 . 2.800 2.161 2.033 2.340 . 0 0 "[ . 1]" 1
176 1 20 ARG H 1 20 ARG QD 5.000 . 5.000 3.895 1.952 4.576 . 0 0 "[ . 1]" 1
177 1 20 ARG H 1 20 ARG QG 3.400 . 3.400 2.409 1.976 3.165 . 0 0 "[ . 1]" 1
178 1 20 ARG HA 1 20 ARG QB 2.800 . 2.800 2.332 2.181 2.479 . 0 0 "[ . 1]" 1
179 1 20 ARG HA 1 20 ARG QD 5.000 . 5.000 4.008 3.317 4.428 . 0 0 "[ . 1]" 1
180 1 20 ARG QB 1 20 ARG QD 2.800 . 2.800 2.129 2.059 2.229 . 0 0 "[ . 1]" 1
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