NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
442889 |
2kdr   |
16122 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kdr
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 163
_Distance_constraint_stats_list.Viol_count 337
_Distance_constraint_stats_list.Viol_total 2176.410
_Distance_constraint_stats_list.Viol_max 0.445
_Distance_constraint_stats_list.Viol_rms 0.0785
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0183
_Distance_constraint_stats_list.Viol_average_violations_only 0.2392
_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 SER 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 2 ASP 0.580 0.189 16 0 "[ . 1 . 2 . ]"
1 3 ALA 0.580 0.189 16 0 "[ . 1 . 2 . ]"
1 4 ALA 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 5 ALA 4.959 0.218 22 0 "[ . 1 . 2 . ]"
1 6 ARG 15.557 0.425 10 0 "[ . 1 . 2 . ]"
1 7 VAL 11.281 0.425 10 0 "[ . 1 . 2 . ]"
1 8 THR 16.624 0.438 17 0 "[ . 1 . 2 . ]"
1 9 ALA 32.573 0.440 24 0 "[ . 1 . 2 . ]"
1 10 ILE 11.760 0.440 24 0 "[ . 1 . 2 . ]"
1 11 LEU 12.289 0.445 4 0 "[ . 1 . 2 . ]"
1 12 SER 16.261 0.445 4 0 "[ . 1 . 2 . ]"
1 13 SER 0.184 0.121 11 0 "[ . 1 . 2 . ]"
1 14 LEU 0.439 0.088 9 0 "[ . 1 . 2 . ]"
1 15 THR 0.294 0.088 9 0 "[ . 1 . 2 . ]"
1 16 VAL 0.377 0.121 11 0 "[ . 1 . 2 . ]"
1 17 THR 0.145 0.059 24 0 "[ . 1 . 2 . ]"
1 18 GLN 16.963 0.444 4 0 "[ . 1 . 2 . ]"
1 19 LEU 13.012 0.444 4 0 "[ . 1 . 2 . ]"
1 20 LEU 0.247 0.077 2 0 "[ . 1 . 2 . ]"
1 21 ARG 4.143 0.217 24 0 "[ . 1 . 2 . ]"
1 22 ARG 1.090 0.265 16 0 "[ . 1 . 2 . ]"
1 23 LEU 1.387 0.265 16 0 "[ . 1 . 2 . ]"
1 24 HIS 0.211 0.079 7 0 "[ . 1 . 2 . ]"
1 25 GLN 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 26 TRP 0.050 0.025 3 0 "[ . 1 . 2 . ]"
1 27 ILE 0.211 0.079 7 0 "[ . 1 . 2 . ]"
1 28 SER 0.000 0.000 . 0 "[ . 1 . 2 . ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 SER HA 1 2 ASP H 3.900 . 4.300 2.764 2.197 3.605 . 0 0 "[ . 1 . 2 . ]" 1
2 1 1 SER HB2 1 2 ASP H 5.000 . 5.500 3.479 2.043 4.521 . 0 0 "[ . 1 . 2 . ]" 1
3 1 1 SER HB3 1 2 ASP H 5.000 . 5.500 3.543 2.325 4.510 . 0 0 "[ . 1 . 2 . ]" 1
4 1 2 ASP H 1 3 ALA H 3.900 . 4.300 3.089 2.119 4.489 0.189 16 0 "[ . 1 . 2 . ]" 1
5 1 2 ASP QB 1 3 ALA H 3.900 . 5.300 3.113 2.147 4.091 . 0 0 "[ . 1 . 2 . ]" 1
6 1 3 ALA H 1 4 ALA H 2.800 . 3.100 2.766 2.615 2.923 . 0 0 "[ . 1 . 2 . ]" 1
7 1 3 ALA MB 1 4 ALA H 2.800 . 4.100 2.436 2.265 2.696 . 0 0 "[ . 1 . 2 . ]" 1
8 1 4 ALA H 1 5 ALA H 2.800 . 3.100 2.752 2.674 2.872 . 0 0 "[ . 1 . 2 . ]" 1
9 1 4 ALA H 1 6 ARG H 5.000 . 5.500 4.213 4.090 4.340 . 0 0 "[ . 1 . 2 . ]" 1
10 1 4 ALA HA 1 7 VAL HB 2.800 . 3.100 2.869 2.764 3.064 . 0 0 "[ . 1 . 2 . ]" 1
11 1 4 ALA MB 1 5 ALA H 2.800 . 4.100 2.442 2.275 2.483 . 0 0 "[ . 1 . 2 . ]" 1
12 1 5 ALA H 1 6 ARG H 2.800 . 3.100 2.703 2.651 2.751 . 0 0 "[ . 1 . 2 . ]" 1
13 1 5 ALA H 1 7 VAL H 5.000 . 5.500 4.116 4.066 4.225 . 0 0 "[ . 1 . 2 . ]" 1
14 1 5 ALA HA 1 8 THR H 2.800 . 3.100 3.284 3.230 3.318 0.218 22 0 "[ . 1 . 2 . ]" 1
15 1 5 ALA HA 1 8 THR HB 2.800 . 3.100 2.866 2.589 3.000 . 0 0 "[ . 1 . 2 . ]" 1
16 1 5 ALA HA 1 8 THR MG 5.000 . 6.500 4.050 3.912 4.126 . 0 0 "[ . 1 . 2 . ]" 1
17 1 5 ALA MB 1 6 ARG H 2.800 . 4.100 2.508 2.422 2.606 . 0 0 "[ . 1 . 2 . ]" 1
18 1 6 ARG H 1 7 VAL H 2.800 . 3.100 2.634 2.582 2.673 . 0 0 "[ . 1 . 2 . ]" 1
19 1 6 ARG H 1 8 THR H 5.000 . 5.500 4.126 4.059 4.166 . 0 0 "[ . 1 . 2 . ]" 1
20 1 6 ARG HA 1 7 VAL H 2.800 . 3.100 3.518 3.507 3.525 0.425 10 0 "[ . 1 . 2 . ]" 1
21 1 6 ARG HA 1 9 ALA H 2.800 . 3.100 3.258 3.195 3.311 0.211 10 0 "[ . 1 . 2 . ]" 1
22 1 6 ARG HA 1 9 ALA MB 2.800 . 4.100 2.443 2.183 2.588 . 0 0 "[ . 1 . 2 . ]" 1
23 1 6 ARG QB 1 7 VAL H 2.800 . 4.100 2.683 2.543 3.411 . 0 0 "[ . 1 . 2 . ]" 1
24 1 7 VAL H 1 8 THR H 2.800 . 3.100 2.635 2.611 2.654 . 0 0 "[ . 1 . 2 . ]" 1
25 1 7 VAL H 1 9 ALA H 5.000 . 5.500 4.026 3.978 4.077 . 0 0 "[ . 1 . 2 . ]" 1
26 1 7 VAL HA 1 8 THR H 5.000 . 5.500 3.571 3.567 3.575 . 0 0 "[ . 1 . 2 . ]" 1
27 1 7 VAL HA 1 9 ALA H 5.000 . 5.500 4.373 4.337 4.428 . 0 0 "[ . 1 . 2 . ]" 1
28 1 7 VAL HA 1 10 ILE H 3.900 . 4.300 3.550 3.445 3.676 . 0 0 "[ . 1 . 2 . ]" 1
29 1 7 VAL HA 1 10 ILE HB 2.800 . 3.100 2.900 2.648 3.102 0.002 24 0 "[ . 1 . 2 . ]" 1
30 1 7 VAL HA 1 11 LEU H 5.000 . 5.500 4.545 4.397 4.744 . 0 0 "[ . 1 . 2 . ]" 1
31 1 7 VAL HB 1 8 THR H 2.800 . 3.100 2.562 2.540 2.583 . 0 0 "[ . 1 . 2 . ]" 1
32 1 7 VAL MG1 1 8 THR H 5.000 . 6.500 3.428 3.347 3.483 . 0 0 "[ . 1 . 2 . ]" 1
33 1 7 VAL MG2 1 8 THR H 5.000 . 6.500 3.849 3.789 3.885 . 0 0 "[ . 1 . 2 . ]" 1
34 1 8 THR HA 1 9 ALA H 2.800 . 3.100 3.532 3.527 3.538 0.438 17 0 "[ . 1 . 2 . ]" 1
35 1 8 THR HA 1 10 ILE H 5.000 . 5.500 4.424 4.315 4.494 . 0 0 "[ . 1 . 2 . ]" 1
36 1 8 THR HA 1 11 LEU H 5.000 . 5.500 3.497 3.390 3.630 . 0 0 "[ . 1 . 2 . ]" 1
37 1 8 THR HA 1 11 LEU HB2 3.900 . 4.300 3.004 2.689 3.388 . 0 0 "[ . 1 . 2 . ]" 1
38 1 8 THR HB 1 9 ALA H 3.900 . 4.300 2.606 2.574 2.649 . 0 0 "[ . 1 . 2 . ]" 1
39 1 8 THR MG 1 9 ALA H 3.900 . 5.300 3.655 3.540 3.760 . 0 0 "[ . 1 . 2 . ]" 1
40 1 9 ALA H 1 10 ILE H 2.800 . 3.100 2.660 2.624 2.691 . 0 0 "[ . 1 . 2 . ]" 1
41 1 9 ALA H 1 11 LEU H 5.000 . 5.500 4.139 4.075 4.246 . 0 0 "[ . 1 . 2 . ]" 1
42 1 9 ALA HA 1 10 ILE H 2.800 . 3.100 3.535 3.530 3.540 0.440 24 0 "[ . 1 . 2 . ]" 1
43 1 9 ALA HA 1 11 LEU H 3.900 . 4.300 4.312 4.247 4.351 0.051 21 0 "[ . 1 . 2 . ]" 1
44 1 9 ALA HA 1 12 SER H 2.800 . 3.100 3.264 3.239 3.302 0.202 16 0 "[ . 1 . 2 . ]" 1
45 1 9 ALA HA 1 13 SER H 5.000 . 5.500 4.238 3.850 4.492 . 0 0 "[ . 1 . 2 . ]" 1
46 1 9 ALA MB 1 10 ILE H 2.800 . 4.100 2.489 2.388 2.617 . 0 0 "[ . 1 . 2 . ]" 1
47 1 10 ILE H 1 11 LEU H 2.800 . 3.100 2.694 2.635 2.755 . 0 0 "[ . 1 . 2 . ]" 1
48 1 10 ILE HA 1 11 LEU H 5.000 . 5.500 3.562 3.553 3.567 . 0 0 "[ . 1 . 2 . ]" 1
49 1 10 ILE HA 1 13 SER H 3.900 . 4.300 3.594 3.362 3.747 . 0 0 "[ . 1 . 2 . ]" 1
50 1 10 ILE HA 1 14 LEU H 5.000 . 5.500 4.436 4.062 4.948 . 0 0 "[ . 1 . 2 . ]" 1
51 1 10 ILE HB 1 11 LEU H 2.800 . 3.100 2.576 2.511 2.911 . 0 0 "[ . 1 . 2 . ]" 1
52 1 11 LEU H 1 12 SER H 2.800 . 3.100 2.626 2.586 2.657 . 0 0 "[ . 1 . 2 . ]" 1
53 1 11 LEU HA 1 12 SER H 2.800 . 3.100 3.538 3.530 3.545 0.445 4 0 "[ . 1 . 2 . ]" 1
54 1 11 LEU HA 1 13 SER H 5.000 . 5.500 4.447 4.110 4.671 . 0 0 "[ . 1 . 2 . ]" 1
55 1 11 LEU HB2 1 12 SER H 5.000 . 5.500 3.310 2.587 3.829 . 0 0 "[ . 1 . 2 . ]" 1
56 1 11 LEU HB3 1 12 SER H 5.000 . 5.500 2.818 2.495 3.569 . 0 0 "[ . 1 . 2 . ]" 1
57 1 12 SER H 1 13 SER H 2.800 . 3.100 2.747 2.594 2.841 . 0 0 "[ . 1 . 2 . ]" 1
58 1 12 SER HA 1 13 SER H 5.000 . 5.500 3.577 3.551 3.601 . 0 0 "[ . 1 . 2 . ]" 1
59 1 12 SER QB 1 13 SER H 5.000 . 6.500 2.483 2.368 2.771 . 0 0 "[ . 1 . 2 . ]" 1
60 1 13 SER H 1 14 LEU H 2.800 . 3.100 2.644 2.513 2.742 . 0 0 "[ . 1 . 2 . ]" 1
61 1 13 SER HA 1 16 VAL H 5.000 . 5.500 3.505 3.347 3.674 . 0 0 "[ . 1 . 2 . ]" 1
62 1 13 SER HA 1 16 VAL HB 2.800 . 3.100 2.825 2.362 3.221 0.121 11 0 "[ . 1 . 2 . ]" 1
63 1 13 SER HA 1 16 VAL MG1 5.000 . 6.500 4.047 3.597 4.469 . 0 0 "[ . 1 . 2 . ]" 1
64 1 13 SER HA 1 16 VAL MG2 5.000 . 6.500 2.854 2.438 3.677 . 0 0 "[ . 1 . 2 . ]" 1
65 1 13 SER HA 1 17 THR H 5.000 . 5.500 4.333 3.683 4.596 . 0 0 "[ . 1 . 2 . ]" 1
66 1 13 SER HB3 1 14 LEU H 5.000 . 5.500 3.483 2.506 4.081 . 0 0 "[ . 1 . 2 . ]" 1
67 1 14 LEU H 1 15 THR H 2.800 . 3.100 2.747 2.684 2.824 . 0 0 "[ . 1 . 2 . ]" 1
68 1 14 LEU H 1 16 VAL H 5.000 . 5.500 4.228 4.077 4.461 . 0 0 "[ . 1 . 2 . ]" 1
69 1 14 LEU HA 1 15 THR H 3.900 . 4.300 3.581 3.563 3.596 . 0 0 "[ . 1 . 2 . ]" 1
70 1 14 LEU HA 1 17 THR H 3.900 . 4.300 3.518 3.322 3.826 . 0 0 "[ . 1 . 2 . ]" 1
71 1 14 LEU HA 1 17 THR HB 2.800 . 3.100 2.926 2.615 3.159 0.059 24 0 "[ . 1 . 2 . ]" 1
72 1 14 LEU HB2 1 15 THR H 2.800 . 3.100 2.883 2.507 3.188 0.088 9 0 "[ . 1 . 2 . ]" 1
73 1 14 LEU HB3 1 15 THR H 3.900 . 4.300 3.026 2.564 3.341 . 0 0 "[ . 1 . 2 . ]" 1
74 1 14 LEU QD 1 15 THR H 5.000 . 7.900 3.991 3.734 4.156 . 0 0 "[ . 1 . 2 . ]" 1
75 1 15 THR H 1 16 VAL H 2.800 . 3.100 2.740 2.644 2.853 . 0 0 "[ . 1 . 2 . ]" 1
76 1 15 THR HA 1 16 VAL H 5.000 . 5.500 3.575 3.567 3.590 . 0 0 "[ . 1 . 2 . ]" 1
77 1 15 THR HA 1 18 GLN H 3.900 . 4.300 3.486 3.294 3.689 . 0 0 "[ . 1 . 2 . ]" 1
78 1 15 THR HA 1 18 GLN HB2 3.900 . 4.300 2.539 2.171 2.822 . 0 0 "[ . 1 . 2 . ]" 1
79 1 15 THR HA 1 18 GLN HB3 3.900 . 4.300 3.842 3.227 4.255 . 0 0 "[ . 1 . 2 . ]" 1
80 1 15 THR HA 1 19 LEU H 5.000 . 5.500 4.229 3.806 4.795 . 0 0 "[ . 1 . 2 . ]" 1
81 1 15 THR HB 1 16 VAL H 5.000 . 5.500 2.885 2.383 3.874 . 0 0 "[ . 1 . 2 . ]" 1
82 1 15 THR MG 1 16 VAL H 5.000 . 6.500 3.504 2.027 4.124 . 0 0 "[ . 1 . 2 . ]" 1
83 1 16 VAL H 1 17 THR H 2.800 . 3.100 2.732 2.628 2.808 . 0 0 "[ . 1 . 2 . ]" 1
84 1 16 VAL H 1 18 GLN H 5.000 . 5.500 4.164 4.041 4.342 . 0 0 "[ . 1 . 2 . ]" 1
85 1 16 VAL HA 1 17 THR H 5.000 . 5.500 3.584 3.576 3.596 . 0 0 "[ . 1 . 2 . ]" 1
86 1 16 VAL HA 1 18 GLN H 5.000 . 5.500 4.487 4.373 4.672 . 0 0 "[ . 1 . 2 . ]" 1
87 1 16 VAL HA 1 19 LEU H 3.900 . 4.300 3.580 3.427 3.730 . 0 0 "[ . 1 . 2 . ]" 1
88 1 16 VAL HA 1 19 LEU QB 2.800 . 4.100 2.740 2.310 3.103 . 0 0 "[ . 1 . 2 . ]" 1
89 1 16 VAL HA 1 19 LEU HG 5.000 . 5.500 4.875 3.697 5.556 0.056 11 0 "[ . 1 . 2 . ]" 1
90 1 16 VAL HA 1 20 LEU H 5.000 . 5.500 4.529 4.189 5.111 . 0 0 "[ . 1 . 2 . ]" 1
91 1 16 VAL HB 1 17 THR H 2.800 . 3.100 2.516 2.397 2.616 . 0 0 "[ . 1 . 2 . ]" 1
92 1 16 VAL MG1 1 17 THR H 5.000 . 6.500 3.243 2.914 3.412 . 0 0 "[ . 1 . 2 . ]" 1
93 1 16 VAL MG2 1 17 THR H 3.900 . 5.300 3.882 3.784 4.004 . 0 0 "[ . 1 . 2 . ]" 1
94 1 17 THR H 1 18 GLN H 2.800 . 3.100 2.709 2.627 2.779 . 0 0 "[ . 1 . 2 . ]" 1
95 1 17 THR HA 1 18 GLN H 3.900 . 4.300 3.575 3.565 3.589 . 0 0 "[ . 1 . 2 . ]" 1
96 1 17 THR HA 1 19 LEU H 5.000 . 5.500 4.455 4.262 4.667 . 0 0 "[ . 1 . 2 . ]" 1
97 1 17 THR HA 1 20 LEU H 3.900 . 4.300 3.499 3.339 3.636 . 0 0 "[ . 1 . 2 . ]" 1
98 1 17 THR HA 1 20 LEU HB2 3.900 . 4.300 2.889 2.490 3.285 . 0 0 "[ . 1 . 2 . ]" 1
99 1 17 THR HA 1 20 LEU HB3 5.000 . 5.500 3.745 3.002 4.461 . 0 0 "[ . 1 . 2 . ]" 1
100 1 17 THR HA 1 21 ARG H 5.000 . 5.500 4.373 3.952 4.681 . 0 0 "[ . 1 . 2 . ]" 1
101 1 17 THR HB 1 18 GLN H 5.000 . 5.500 2.531 2.352 2.707 . 0 0 "[ . 1 . 2 . ]" 1
102 1 17 THR MG 1 18 GLN H 5.000 . 6.500 3.556 3.223 3.765 . 0 0 "[ . 1 . 2 . ]" 1
103 1 18 GLN H 1 19 LEU H 2.800 . 3.100 2.702 2.632 2.796 . 0 0 "[ . 1 . 2 . ]" 1
104 1 18 GLN H 1 20 LEU H 5.000 . 5.500 4.195 4.096 4.307 . 0 0 "[ . 1 . 2 . ]" 1
105 1 18 GLN HA 1 19 LEU H 2.800 . 3.100 3.536 3.528 3.544 0.444 4 0 "[ . 1 . 2 . ]" 1
106 1 18 GLN HA 1 21 ARG H 2.800 . 3.100 3.253 3.198 3.317 0.217 24 0 "[ . 1 . 2 . ]" 1
107 1 18 GLN HA 1 22 ARG H 5.000 . 5.500 4.162 3.859 4.342 . 0 0 "[ . 1 . 2 . ]" 1
108 1 18 GLN HB2 1 19 LEU H 2.800 . 3.100 2.853 2.492 3.101 0.001 22 0 "[ . 1 . 2 . ]" 1
109 1 18 GLN HB3 1 19 LEU H 2.800 . 3.100 3.087 2.818 3.220 0.120 7 0 "[ . 1 . 2 . ]" 1
110 1 19 LEU H 1 20 LEU H 2.800 . 3.100 2.735 2.640 2.779 . 0 0 "[ . 1 . 2 . ]" 1
111 1 19 LEU QB 1 20 LEU H 2.800 . 4.100 2.536 2.364 2.706 . 0 0 "[ . 1 . 2 . ]" 1
112 1 20 LEU H 1 21 ARG H 2.800 . 3.100 2.648 2.573 2.678 . 0 0 "[ . 1 . 2 . ]" 1
113 1 20 LEU H 1 22 ARG H 5.000 . 5.500 4.220 4.071 4.395 . 0 0 "[ . 1 . 2 . ]" 1
114 1 20 LEU HA 1 21 ARG H 3.900 . 4.300 3.578 3.560 3.593 . 0 0 "[ . 1 . 2 . ]" 1
115 1 20 LEU HA 1 23 LEU H 3.900 . 4.300 3.492 3.361 3.731 . 0 0 "[ . 1 . 2 . ]" 1
116 1 20 LEU HA 1 23 LEU HB3 2.800 . 3.100 2.935 2.557 3.177 0.077 2 0 "[ . 1 . 2 . ]" 1
117 1 20 LEU HB3 1 21 ARG H 5.000 . 5.500 2.928 2.508 3.476 . 0 0 "[ . 1 . 2 . ]" 1
118 1 21 ARG H 1 22 ARG H 2.800 . 3.100 2.735 2.617 2.833 . 0 0 "[ . 1 . 2 . ]" 1
119 1 21 ARG H 1 23 LEU H 5.000 . 5.500 4.238 4.043 4.379 . 0 0 "[ . 1 . 2 . ]" 1
120 1 21 ARG HA 1 22 ARG H 3.900 . 4.300 3.575 3.558 3.589 . 0 0 "[ . 1 . 2 . ]" 1
121 1 21 ARG HA 1 23 LEU H 5.000 . 5.500 4.545 4.362 4.673 . 0 0 "[ . 1 . 2 . ]" 1
122 1 21 ARG HA 1 24 HIS H 5.000 . 5.500 3.542 3.302 3.772 . 0 0 "[ . 1 . 2 . ]" 1
123 1 21 ARG HA 1 24 HIS QB 2.800 . 4.100 2.706 2.294 3.213 . 0 0 "[ . 1 . 2 . ]" 1
124 1 22 ARG H 1 23 LEU H 2.800 . 3.100 2.720 2.608 2.783 . 0 0 "[ . 1 . 2 . ]" 1
125 1 22 ARG H 1 24 HIS H 5.000 . 5.500 4.187 4.055 4.335 . 0 0 "[ . 1 . 2 . ]" 1
126 1 22 ARG HA 1 23 LEU H 3.900 . 4.300 3.575 3.554 3.588 . 0 0 "[ . 1 . 2 . ]" 1
127 1 22 ARG HA 1 24 HIS H 5.000 . 5.500 4.455 4.211 4.643 . 0 0 "[ . 1 . 2 . ]" 1
128 1 22 ARG HA 1 25 GLN HB2 3.900 . 5.300 3.033 2.286 3.807 . 0 0 "[ . 1 . 2 . ]" 1
129 1 22 ARG HA 1 25 GLN HB3 3.900 . 5.300 3.448 2.537 4.956 . 0 0 "[ . 1 . 2 . ]" 1
130 1 22 ARG HA 1 26 TRP H 5.000 . 5.500 4.438 4.229 4.986 . 0 0 "[ . 1 . 2 . ]" 1
131 1 22 ARG HB2 1 23 LEU H 2.800 . 3.100 2.882 2.492 3.365 0.265 16 0 "[ . 1 . 2 . ]" 1
132 1 22 ARG HB3 1 23 LEU H 2.800 . 3.100 2.975 2.285 3.172 0.072 4 0 "[ . 1 . 2 . ]" 1
133 1 23 LEU H 1 24 HIS H 2.800 . 3.100 2.738 2.634 2.804 . 0 0 "[ . 1 . 2 . ]" 1
134 1 23 LEU H 1 25 GLN H 5.000 . 5.500 4.223 4.105 4.427 . 0 0 "[ . 1 . 2 . ]" 1
135 1 23 LEU HA 1 24 HIS H 5.000 . 5.500 3.574 3.554 3.590 . 0 0 "[ . 1 . 2 . ]" 1
136 1 23 LEU HA 1 26 TRP H 5.000 . 5.500 3.500 3.225 3.654 . 0 0 "[ . 1 . 2 . ]" 1
137 1 23 LEU HA 1 26 TRP HB2 3.900 . 4.300 2.954 2.350 3.691 . 0 0 "[ . 1 . 2 . ]" 1
138 1 23 LEU HA 1 26 TRP HB3 3.900 . 4.300 3.588 2.706 4.325 0.025 3 0 "[ . 1 . 2 . ]" 1
139 1 23 LEU HA 1 27 ILE H 5.000 . 5.500 4.567 4.159 4.886 . 0 0 "[ . 1 . 2 . ]" 1
140 1 23 LEU HB2 1 24 HIS H 3.900 . 4.300 3.729 3.351 4.152 . 0 0 "[ . 1 . 2 . ]" 1
141 1 23 LEU HB3 1 24 HIS H 3.900 . 4.300 2.550 2.370 3.571 . 0 0 "[ . 1 . 2 . ]" 1
142 1 24 HIS H 1 25 GLN H 2.800 . 3.100 2.703 2.632 2.824 . 0 0 "[ . 1 . 2 . ]" 1
143 1 24 HIS HA 1 25 GLN H 5.000 . 5.500 3.573 3.561 3.584 . 0 0 "[ . 1 . 2 . ]" 1
144 1 24 HIS HA 1 27 ILE H 5.000 . 5.500 3.420 3.240 3.625 . 0 0 "[ . 1 . 2 . ]" 1
145 1 24 HIS HA 1 27 ILE HB 2.800 . 3.100 2.817 2.151 3.120 0.020 6 0 "[ . 1 . 2 . ]" 1
146 1 24 HIS HA 1 27 ILE MD 3.900 . 5.300 2.816 1.779 4.575 0.021 6 0 "[ . 1 . 2 . ]" 1
147 1 24 HIS HA 1 27 ILE HG12 3.900 . 5.300 4.598 3.037 5.379 0.079 7 0 "[ . 1 . 2 . ]" 1
148 1 24 HIS HA 1 27 ILE MG 3.900 . 5.300 3.989 2.535 4.396 . 0 0 "[ . 1 . 2 . ]" 1
149 1 24 HIS QB 1 25 GLN H 2.800 . 4.100 2.552 2.457 2.694 . 0 0 "[ . 1 . 2 . ]" 1
150 1 25 GLN H 1 26 TRP H 2.800 . 3.100 2.683 2.601 2.740 . 0 0 "[ . 1 . 2 . ]" 1
151 1 25 GLN HA 1 26 TRP H 5.000 . 5.500 3.560 3.549 3.574 . 0 0 "[ . 1 . 2 . ]" 1
152 1 25 GLN HA 1 27 ILE H 5.000 . 5.500 4.254 3.998 4.528 . 0 0 "[ . 1 . 2 . ]" 1
153 1 25 GLN HA 1 28 SER H 5.000 . 5.500 3.526 3.246 3.875 . 0 0 "[ . 1 . 2 . ]" 1
154 1 25 GLN HB2 1 26 TRP H 3.900 . 4.300 3.410 2.589 3.982 . 0 0 "[ . 1 . 2 . ]" 1
155 1 25 GLN HB3 1 26 TRP H 3.900 . 4.300 2.899 2.590 3.729 . 0 0 "[ . 1 . 2 . ]" 1
156 1 26 TRP H 1 28 SER H 5.000 . 5.500 4.228 4.035 4.535 . 0 0 "[ . 1 . 2 . ]" 1
157 1 26 TRP HB2 1 27 ILE H 3.900 . 4.300 3.395 2.764 4.007 . 0 0 "[ . 1 . 2 . ]" 1
158 1 26 TRP HB3 1 27 ILE H 3.900 . 4.300 3.042 2.587 3.748 . 0 0 "[ . 1 . 2 . ]" 1
159 1 27 ILE H 1 28 SER H 2.800 . 3.100 2.520 2.427 2.681 . 0 0 "[ . 1 . 2 . ]" 1
160 1 27 ILE HA 1 28 SER H 3.900 . 4.300 3.574 3.535 3.601 . 0 0 "[ . 1 . 2 . ]" 1
161 1 27 ILE HB 1 28 SER H 3.900 . 4.300 2.611 2.287 3.682 . 0 0 "[ . 1 . 2 . ]" 1
162 1 27 ILE HG12 1 28 SER H 5.000 . 5.500 4.877 4.096 5.214 . 0 0 "[ . 1 . 2 . ]" 1
163 1 27 ILE MG 1 28 SER H 5.000 . 6.500 3.229 2.064 3.580 . 0 0 "[ . 1 . 2 . ]" 1
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