Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
584941 | 2mv6 RC | 25079 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mv6
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 210
_Distance_constraint_stats_list.Viol_count 69
_Distance_constraint_stats_list.Viol_total 85.832
_Distance_constraint_stats_list.Viol_max 0.224
_Distance_constraint_stats_list.Viol_rms 0.0105
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0010
_Distance_constraint_stats_list.Viol_average_violations_only 0.0622
_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 4 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 VAL 0.027 0.027 2 0 "[ . 1 . 2]"
1 6 SER 0.019 0.019 10 0 "[ . 1 . 2]"
1 7 LEU 0.046 0.027 2 0 "[ . 1 . 2]"
1 8 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 PRO 0.132 0.047 9 0 "[ . 1 . 2]"
1 11 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 ASP 0.544 0.141 20 0 "[ . 1 . 2]"
1 13 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 ASP 0.910 0.141 20 0 "[ . 1 . 2]"
1 15 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 LEU 0.499 0.134 8 0 "[ . 1 . 2]"
1 17 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 SER 0.209 0.082 9 0 "[ . 1 . 2]"
1 22 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 ILE 0.042 0.042 18 0 "[ . 1 . 2]"
1 24 LEU 0.042 0.042 18 0 "[ . 1 . 2]"
1 25 VAL 0.209 0.082 9 0 "[ . 1 . 2]"
1 26 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 THR 2.816 0.224 11 0 "[ . 1 . 2]"
1 33 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 ALA 2.604 0.224 11 0 "[ . 1 . 2]"
1 36 LEU 0.212 0.048 4 0 "[ . 1 . 2]"
1 37 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 ARG 0.107 0.038 18 0 "[ . 1 . 2]"
1 42 ALA 0.107 0.038 18 0 "[ . 1 . 2]"
1 43 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 45 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 46 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 47 ILE 0.030 0.030 11 0 "[ . 1 . 2]"
1 48 TRP 0.030 0.030 11 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 4 PRO HA 1 5 VAL H 2.970 . 5.000 3.096 2.171 3.579 . 0 0 "[ . 1 . 2]" 1
2 1 4 PRO HB2 1 5 VAL H 4.640 . 5.000 3.441 2.554 4.233 . 0 0 "[ . 1 . 2]" 1
3 1 5 VAL H 1 5 VAL HB 3.522 . 5.000 3.180 2.362 3.792 . 0 0 "[ . 1 . 2]" 1
4 1 5 VAL H 1 7 LEU H 4.579 . 5.000 4.340 3.341 5.027 0.027 2 0 "[ . 1 . 2]" 1
5 1 6 SER H 1 7 LEU H 4.011 . 5.000 2.526 1.781 3.593 0.019 10 0 "[ . 1 . 2]" 1
6 1 6 SER HA 1 7 LEU H 3.268 . 5.000 3.280 2.264 3.572 . 0 0 "[ . 1 . 2]" 1
7 1 6 SER HB3 1 7 LEU H 4.739 . 5.000 3.656 2.530 4.537 . 0 0 "[ . 1 . 2]" 1
8 1 7 LEU H 1 7 LEU HB3 3.281 . 5.000 3.371 2.774 4.006 . 0 0 "[ . 1 . 2]" 1
9 1 7 LEU H 1 8 LEU H 4.020 . 5.000 3.587 2.172 4.644 . 0 0 "[ . 1 . 2]" 1
10 1 7 LEU HA 1 8 LEU H 3.723 . 5.000 2.791 2.150 3.551 . 0 0 "[ . 1 . 2]" 1
11 1 7 LEU HB3 1 8 LEU H 3.033 . 5.000 3.295 2.074 4.155 . 0 0 "[ . 1 . 2]" 1
12 1 7 LEU MD1 1 8 LEU H 4.774 . 5.000 4.442 3.715 4.979 . 0 0 "[ . 1 . 2]" 1
13 1 8 LEU H 1 9 THR H 3.715 . 5.000 4.064 2.254 4.597 . 0 0 "[ . 1 . 2]" 1
14 1 8 LEU HA 1 9 THR H 3.130 . 5.000 2.436 2.142 3.564 . 0 0 "[ . 1 . 2]" 1
15 1 8 LEU HB3 1 9 THR H 3.803 . 5.000 3.245 2.185 4.404 . 0 0 "[ . 1 . 2]" 1
16 1 10 PRO HA 1 11 SER H 2.727 . 5.000 3.513 3.453 3.563 . 0 0 "[ . 1 . 2]" 1
17 1 10 PRO HB2 1 11 SER H 3.560 . 5.000 2.989 2.559 3.501 . 0 0 "[ . 1 . 2]" 1
18 1 10 PRO HB2 1 12 ASP H 4.408 . 5.000 4.879 4.626 5.047 0.047 9 0 "[ . 1 . 2]" 1
19 1 10 PRO HB3 1 11 SER H 4.011 . 5.000 4.143 3.944 4.298 . 0 0 "[ . 1 . 2]" 1
20 1 10 PRO HD3 1 11 SER H 2.992 . 5.000 4.009 3.787 4.267 . 0 0 "[ . 1 . 2]" 1
21 1 11 SER HA 1 12 ASP H 3.082 . 5.000 3.439 3.260 3.551 . 0 0 "[ . 1 . 2]" 1
22 1 11 SER HB3 1 12 ASP H 3.590 . 5.000 3.650 2.776 4.488 . 0 0 "[ . 1 . 2]" 1
23 1 12 ASP H 1 12 ASP HA 2.775 . 5.000 2.931 2.856 2.963 . 0 0 "[ . 1 . 2]" 1
24 1 12 ASP H 1 12 ASP HB3 3.112 . 5.000 3.419 2.876 3.898 . 0 0 "[ . 1 . 2]" 1
25 1 12 ASP H 1 13 LEU H 3.105 . 5.000 2.130 1.814 2.536 . 0 0 "[ . 1 . 2]" 1
26 1 12 ASP HA 1 13 LEU H 2.978 . 5.000 3.537 3.497 3.560 . 0 0 "[ . 1 . 2]" 1
27 1 12 ASP HB3 1 13 LEU H 4.070 . 5.000 3.161 2.635 3.716 . 0 0 "[ . 1 . 2]" 1
28 1 12 ASP HB3 1 14 ASP H 2.968 . 5.000 4.934 4.546 5.141 0.141 20 0 "[ . 1 . 2]" 1
29 1 13 LEU H 1 13 LEU HB2 3.328 . 5.000 2.240 2.079 2.473 . 0 0 "[ . 1 . 2]" 1
30 1 13 LEU H 1 13 LEU HB3 2.715 . 5.000 3.081 2.699 3.492 . 0 0 "[ . 1 . 2]" 1
31 1 13 LEU H 1 14 ASP H 3.799 . 5.000 4.108 3.843 4.375 . 0 0 "[ . 1 . 2]" 1
32 1 13 LEU HA 1 14 ASP H 2.543 . 5.000 2.286 2.143 2.408 . 0 0 "[ . 1 . 2]" 1
33 1 13 LEU HB2 1 14 ASP H 3.531 . 5.000 4.646 4.611 4.674 . 0 0 "[ . 1 . 2]" 1
34 1 13 LEU HB3 1 14 ASP H 3.223 . 5.000 4.234 3.967 4.422 . 0 0 "[ . 1 . 2]" 1
35 1 13 LEU MD1 1 14 ASP H 3.430 . 5.000 3.956 2.606 4.506 . 0 0 "[ . 1 . 2]" 1
36 1 14 ASP H 1 16 LEU H 5.010 . 5.010 4.900 4.424 5.144 0.134 8 0 "[ . 1 . 2]" 1
37 1 15 PRO HA 1 16 LEU H 4.328 . 5.000 3.505 3.434 3.566 . 0 0 "[ . 1 . 2]" 1
38 1 16 LEU H 1 16 LEU HB3 3.638 . 5.000 3.294 2.644 3.589 . 0 0 "[ . 1 . 2]" 1
39 1 16 LEU H 1 17 ILE H 3.575 . 5.000 2.734 2.589 2.915 . 0 0 "[ . 1 . 2]" 1
40 1 16 LEU H 1 18 LEU H 4.374 . 5.000 4.003 3.675 4.518 . 0 0 "[ . 1 . 2]" 1
41 1 16 LEU HA 1 18 LEU H 3.936 . 5.000 4.375 4.080 4.647 . 0 0 "[ . 1 . 2]" 1
42 1 16 LEU HA 1 20 LEU H 3.677 . 5.000 4.245 3.889 4.451 . 0 0 "[ . 1 . 2]" 1
43 1 16 LEU MD1 1 17 ILE H 3.742 . 5.000 4.375 4.054 4.833 . 0 0 "[ . 1 . 2]" 1
44 1 17 ILE H 1 17 ILE HB 3.246 . 5.000 2.470 2.234 2.721 . 0 0 "[ . 1 . 2]" 1
45 1 17 ILE H 1 18 LEU H 3.521 . 5.000 2.639 2.510 2.837 . 0 0 "[ . 1 . 2]" 1
46 1 17 ILE HA 1 18 LEU H 4.197 . 5.000 3.525 3.489 3.568 . 0 0 "[ . 1 . 2]" 1
47 1 17 ILE HA 1 19 THR H 3.462 . 5.000 4.517 4.383 4.705 . 0 0 "[ . 1 . 2]" 1
48 1 17 ILE HB 1 18 LEU H 3.582 . 5.000 2.826 2.311 3.804 . 0 0 "[ . 1 . 2]" 1
49 1 17 ILE MD 1 18 LEU H 3.621 . 5.000 4.474 3.898 4.801 . 0 0 "[ . 1 . 2]" 1
50 1 18 LEU H 1 18 LEU HB3 2.748 . 5.000 3.111 2.638 3.480 . 0 0 "[ . 1 . 2]" 1
51 1 18 LEU H 1 19 THR H 3.545 . 5.000 2.726 2.584 2.813 . 0 0 "[ . 1 . 2]" 1
52 1 18 LEU HA 1 19 THR H 4.002 . 5.000 3.556 3.523 3.571 . 0 0 "[ . 1 . 2]" 1
53 1 18 LEU HA 1 22 LEU H 4.776 . 5.000 4.278 3.991 4.524 . 0 0 "[ . 1 . 2]" 1
54 1 18 LEU HB3 1 19 THR H 3.149 . 5.000 2.692 2.303 3.232 . 0 0 "[ . 1 . 2]" 1
55 1 18 LEU MD1 1 19 THR H 4.099 . 5.000 4.517 4.114 4.802 . 0 0 "[ . 1 . 2]" 1
56 1 19 THR H 1 20 LEU H 3.808 . 5.000 2.670 2.564 2.783 . 0 0 "[ . 1 . 2]" 1
57 1 19 THR HA 1 20 LEU H 3.987 . 5.000 3.545 3.523 3.563 . 0 0 "[ . 1 . 2]" 1
58 1 19 THR HA 1 23 ILE H 4.161 . 5.000 4.190 3.901 4.441 . 0 0 "[ . 1 . 2]" 1
59 1 20 LEU H 1 20 LEU HB2 3.581 . 5.000 2.187 2.059 2.531 . 0 0 "[ . 1 . 2]" 1
60 1 20 LEU H 1 20 LEU HB3 2.965 . 5.000 3.092 2.527 3.426 . 0 0 "[ . 1 . 2]" 1
61 1 20 LEU H 1 20 LEU MD1 3.943 . 5.000 3.634 2.119 4.235 . 0 0 "[ . 1 . 2]" 1
62 1 20 LEU H 1 21 SER H 3.404 . 5.000 2.756 2.652 2.868 . 0 0 "[ . 1 . 2]" 1
63 1 20 LEU H 1 22 LEU H 4.574 . 5.000 4.183 3.990 4.317 . 0 0 "[ . 1 . 2]" 1
64 1 20 LEU HA 1 21 SER H 3.055 . 5.000 3.554 3.535 3.565 . 0 0 "[ . 1 . 2]" 1
65 1 20 LEU HB2 1 21 SER H 4.125 . 5.000 3.295 2.887 3.897 . 0 0 "[ . 1 . 2]" 1
66 1 20 LEU HB3 1 21 SER H 3.447 . 5.000 2.730 2.413 3.051 . 0 0 "[ . 1 . 2]" 1
67 1 20 LEU MD1 1 21 SER H 4.328 . 5.000 4.594 4.232 4.864 . 0 0 "[ . 1 . 2]" 1
68 1 21 SER H 1 21 SER HB3 3.482 . 5.000 3.444 3.175 3.589 . 0 0 "[ . 1 . 2]" 1
69 1 21 SER H 1 22 LEU H 3.466 . 5.000 2.683 2.591 2.785 . 0 0 "[ . 1 . 2]" 1
70 1 21 SER HA 1 22 LEU H 2.868 . 5.000 3.547 3.524 3.560 . 0 0 "[ . 1 . 2]" 1
71 1 21 SER HB3 1 22 LEU H 3.572 . 5.000 3.221 2.767 3.795 . 0 0 "[ . 1 . 2]" 1
72 1 21 SER HB3 1 25 VAL H . . 5.000 4.945 4.733 5.082 0.082 9 0 "[ . 1 . 2]" 1
73 1 22 LEU H 1 22 LEU HA 2.868 . 5.000 2.800 2.772 2.828 . 0 0 "[ . 1 . 2]" 1
74 1 22 LEU H 1 22 LEU HB3 2.786 . 5.000 3.211 2.773 3.542 . 0 0 "[ . 1 . 2]" 1
75 1 22 LEU H 1 22 LEU MD1 4.445 . 5.000 3.535 2.192 4.164 . 0 0 "[ . 1 . 2]" 1
76 1 22 LEU H 1 22 LEU MD2 3.735 . 5.000 4.046 2.143 4.339 . 0 0 "[ . 1 . 2]" 1
77 1 22 LEU HA 1 23 ILE H 3.339 . 5.000 3.555 3.538 3.571 . 0 0 "[ . 1 . 2]" 1
78 1 22 LEU HB3 1 23 ILE H 3.019 . 5.000 2.768 2.320 3.300 . 0 0 "[ . 1 . 2]" 1
79 1 22 LEU MD1 1 23 ILE H 3.783 . 5.000 4.530 4.250 4.757 . 0 0 "[ . 1 . 2]" 1
80 1 23 ILE H 1 24 LEU H 3.370 . 5.000 2.690 2.580 2.784 . 0 0 "[ . 1 . 2]" 1
81 1 23 ILE H 1 25 VAL H 4.498 . 5.000 4.180 4.030 4.325 . 0 0 "[ . 1 . 2]" 1
82 1 23 ILE HA 1 25 VAL H 3.303 . 5.000 4.430 4.221 4.605 . 0 0 "[ . 1 . 2]" 1
83 1 23 ILE HG13 1 24 LEU H 2.626 . 5.000 4.508 4.064 5.042 0.042 18 0 "[ . 1 . 2]" 1
84 1 24 LEU H 1 24 LEU HB3 2.870 . 5.000 3.111 2.601 3.459 . 0 0 "[ . 1 . 2]" 1
85 1 24 LEU H 1 25 VAL H 4.272 . 5.000 2.717 2.600 2.806 . 0 0 "[ . 1 . 2]" 1
86 1 24 LEU HA 1 25 VAL H 3.502 . 5.000 3.545 3.527 3.560 . 0 0 "[ . 1 . 2]" 1
87 1 24 LEU HA 1 27 ILE H 3.443 . 5.000 3.569 3.402 3.818 . 0 0 "[ . 1 . 2]" 1
88 1 24 LEU HB3 1 25 VAL H 3.438 . 5.000 2.772 2.488 3.105 . 0 0 "[ . 1 . 2]" 1
89 1 24 LEU MD1 1 25 VAL H 3.507 . 5.000 4.609 3.948 4.914 . 0 0 "[ . 1 . 2]" 1
90 1 25 VAL H 1 25 VAL HB 2.963 . 5.000 2.428 2.253 2.561 . 0 0 "[ . 1 . 2]" 1
91 1 25 VAL H 1 27 ILE H 4.964 . 5.000 4.218 4.076 4.354 . 0 0 "[ . 1 . 2]" 1
92 1 25 VAL HA 1 26 VAL H 4.119 . 5.000 3.548 3.527 3.571 . 0 0 "[ . 1 . 2]" 1
93 1 26 VAL H 1 26 VAL HB 2.757 . 5.000 2.454 2.304 2.591 . 0 0 "[ . 1 . 2]" 1
94 1 26 VAL H 1 27 ILE H 3.136 . 5.000 2.739 2.615 2.875 . 0 0 "[ . 1 . 2]" 1
95 1 26 VAL H 1 28 LEU H 4.584 . 5.000 4.207 3.997 4.380 . 0 0 "[ . 1 . 2]" 1
96 1 26 VAL HB 1 27 ILE H 3.389 . 5.000 2.557 2.388 2.705 . 0 0 "[ . 1 . 2]" 1
97 1 27 ILE H 1 28 LEU H 4.491 . 5.000 2.688 2.510 2.774 . 0 0 "[ . 1 . 2]" 1
98 1 27 ILE HA 1 28 LEU H 3.599 . 5.000 3.549 3.506 3.567 . 0 0 "[ . 1 . 2]" 1
99 1 27 ILE HA 1 29 VAL H 4.951 . 5.000 4.476 4.227 4.716 . 0 0 "[ . 1 . 2]" 1
100 1 27 ILE HA 1 30 LEU H 5.311 . 5.311 3.459 3.274 3.611 . 0 0 "[ . 1 . 2]" 1
101 1 27 ILE HA 1 31 LEU H 4.325 . 5.000 4.034 3.774 4.272 . 0 0 "[ . 1 . 2]" 1
102 1 27 ILE MD 1 28 LEU H 3.264 . 5.000 4.383 3.997 4.842 . 0 0 "[ . 1 . 2]" 1
103 1 28 LEU H 1 28 LEU HB2 3.458 . 5.000 2.134 2.057 2.471 . 0 0 "[ . 1 . 2]" 1
104 1 28 LEU H 1 28 LEU HB3 2.951 . 5.000 3.175 2.596 3.459 . 0 0 "[ . 1 . 2]" 1
105 1 28 LEU H 1 29 VAL H 3.343 . 5.000 2.776 2.650 2.876 . 0 0 "[ . 1 . 2]" 1
106 1 28 LEU HA 1 29 VAL H 3.964 . 5.000 3.553 3.523 3.572 . 0 0 "[ . 1 . 2]" 1
107 1 28 LEU HB2 1 29 VAL H 3.543 . 5.000 3.218 2.835 3.847 . 0 0 "[ . 1 . 2]" 1
108 1 28 LEU HB3 1 29 VAL H 3.320 . 5.000 2.746 2.315 3.140 . 0 0 "[ . 1 . 2]" 1
109 1 28 LEU MD1 1 29 VAL H 3.259 . 5.000 4.536 4.179 4.833 . 0 0 "[ . 1 . 2]" 1
110 1 29 VAL H 1 29 VAL HB 2.940 . 5.000 2.514 2.249 3.586 . 0 0 "[ . 1 . 2]" 1
111 1 29 VAL H 1 29 VAL MG2 3.090 . 5.000 2.243 1.842 2.622 . 0 0 "[ . 1 . 2]" 1
112 1 29 VAL H 1 30 LEU H 3.106 . 5.000 2.694 2.500 2.797 . 0 0 "[ . 1 . 2]" 1
113 1 29 VAL HA 1 30 LEU H 3.838 . 5.000 3.550 3.516 3.566 . 0 0 "[ . 1 . 2]" 1
114 1 29 VAL HA 1 32 THR H 3.607 . 5.000 3.566 3.448 3.747 . 0 0 "[ . 1 . 2]" 1
115 1 29 VAL HA 1 33 VAL H 3.197 . 5.000 4.280 4.046 4.444 . 0 0 "[ . 1 . 2]" 1
116 1 29 VAL HB 1 30 LEU H 3.320 . 5.000 2.606 2.378 3.757 . 0 0 "[ . 1 . 2]" 1
117 1 29 VAL MG2 1 30 LEU H 4.103 . 5.000 3.771 2.047 4.053 . 0 0 "[ . 1 . 2]" 1
118 1 30 LEU H 1 30 LEU HB2 3.389 . 5.000 2.175 2.063 2.421 . 0 0 "[ . 1 . 2]" 1
119 1 30 LEU H 1 30 LEU HB3 2.813 . 5.000 3.117 2.641 3.439 . 0 0 "[ . 1 . 2]" 1
120 1 30 LEU H 1 31 LEU H 3.282 . 5.000 2.683 2.592 2.766 . 0 0 "[ . 1 . 2]" 1
121 1 30 LEU H 1 32 THR H 4.836 . 5.000 4.265 4.111 4.502 . 0 0 "[ . 1 . 2]" 1
122 1 30 LEU HA 1 31 LEU H 3.032 . 5.000 3.540 3.503 3.561 . 0 0 "[ . 1 . 2]" 1
123 1 30 LEU HA 1 34 LEU H 3.260 . 5.000 4.241 3.885 4.436 . 0 0 "[ . 1 . 2]" 1
124 1 30 LEU HB3 1 31 LEU H 2.617 . 5.000 2.844 2.460 3.277 . 0 0 "[ . 1 . 2]" 1
125 1 30 LEU MD2 1 31 LEU H 3.214 . 5.000 4.269 3.541 4.807 . 0 0 "[ . 1 . 2]" 1
126 1 31 LEU H 1 31 LEU HB2 3.179 . 5.000 2.122 2.061 2.357 . 0 0 "[ . 1 . 2]" 1
127 1 31 LEU H 1 31 LEU MD1 4.732 . 5.000 3.548 2.111 4.187 . 0 0 "[ . 1 . 2]" 1
128 1 31 LEU H 1 32 THR H 3.321 . 5.000 2.739 2.679 2.821 . 0 0 "[ . 1 . 2]" 1
129 1 31 LEU H 1 33 VAL H 4.233 . 5.000 4.206 3.986 4.363 . 0 0 "[ . 1 . 2]" 1
130 1 31 LEU HA 1 32 THR H 3.614 . 5.000 3.553 3.534 3.571 . 0 0 "[ . 1 . 2]" 1
131 1 31 LEU HA 1 33 VAL H 3.681 . 5.000 4.513 4.319 4.687 . 0 0 "[ . 1 . 2]" 1
132 1 31 LEU HB2 1 32 THR H 3.915 . 5.000 3.202 2.899 3.694 . 0 0 "[ . 1 . 2]" 1
133 1 31 LEU HB3 1 32 THR H 3.231 . 5.000 2.765 2.432 3.130 . 0 0 "[ . 1 . 2]" 1
134 1 31 LEU MD1 1 32 THR H 3.767 . 5.000 4.521 4.080 4.793 . 0 0 "[ . 1 . 2]" 1
135 1 32 THR H 1 32 THR HA 2.853 . 5.000 2.816 2.788 2.840 . 0 0 "[ . 1 . 2]" 1
136 1 32 THR H 1 32 THR HB 3.333 . 5.000 3.364 3.211 3.518 . 0 0 "[ . 1 . 2]" 1
137 1 32 THR H 1 32 THR MG 3.840 . 5.000 3.066 2.696 3.353 . 0 0 "[ . 1 . 2]" 1
138 1 32 THR H 1 33 VAL H 3.061 . 5.000 2.714 2.591 2.821 . 0 0 "[ . 1 . 2]" 1
139 1 32 THR HA 1 33 VAL H 3.498 . 5.000 3.551 3.529 3.566 . 0 0 "[ . 1 . 2]" 1
140 1 32 THR HA 1 36 LEU H 4.723 . 5.000 4.103 3.866 4.255 . 0 0 "[ . 1 . 2]" 1
141 1 32 THR HB 1 35 ALA H 4.061 . 5.000 5.130 5.080 5.224 0.224 11 0 "[ . 1 . 2]" 1
142 1 32 THR HB 1 36 LEU H 4.583 . 5.000 4.905 4.580 5.041 0.041 11 0 "[ . 1 . 2]" 1
143 1 32 THR MG 1 33 VAL H 3.190 . 5.000 4.123 4.034 4.202 . 0 0 "[ . 1 . 2]" 1
144 1 32 THR MG 1 36 LEU H 4.683 . 5.000 4.838 4.443 5.048 0.048 4 0 "[ . 1 . 2]" 1
145 1 33 VAL H 1 33 VAL HB 2.946 . 5.000 2.452 2.345 2.537 . 0 0 "[ . 1 . 2]" 1
146 1 33 VAL H 1 33 VAL MG1 3.538 . 5.000 3.738 3.713 3.752 . 0 0 "[ . 1 . 2]" 1
147 1 33 VAL H 1 33 VAL MG2 4.504 . 5.000 2.212 2.019 2.356 . 0 0 "[ . 1 . 2]" 1
148 1 33 VAL H 1 34 LEU H 3.687 . 5.000 2.786 2.727 2.882 . 0 0 "[ . 1 . 2]" 1
149 1 33 VAL HA 1 34 LEU H 4.255 . 5.000 3.556 3.534 3.574 . 0 0 "[ . 1 . 2]" 1
150 1 33 VAL HA 1 35 ALA H 4.967 . 5.000 4.313 4.104 4.454 . 0 0 "[ . 1 . 2]" 1
151 1 33 VAL HA 1 37 LEU H 5.445 . 5.445 4.255 4.001 4.410 . 0 0 "[ . 1 . 2]" 1
152 1 33 VAL HB 1 34 LEU H 3.725 . 5.000 2.522 2.343 2.710 . 0 0 "[ . 1 . 2]" 1
153 1 33 VAL MG1 1 34 LEU H 4.270 . 5.000 3.238 2.966 3.422 . 0 0 "[ . 1 . 2]" 1
154 1 33 VAL MG1 1 37 LEU H 5.309 . 5.309 4.101 3.857 4.250 . 0 0 "[ . 1 . 2]" 1
155 1 34 LEU H 1 34 LEU HB2 3.230 . 5.000 2.148 2.068 2.312 . 0 0 "[ . 1 . 2]" 1
156 1 34 LEU H 1 34 LEU HB3 2.915 . 5.000 3.318 2.858 3.560 . 0 0 "[ . 1 . 2]" 1
157 1 34 LEU H 1 34 LEU MD1 3.437 . 5.000 3.292 2.217 4.213 . 0 0 "[ . 1 . 2]" 1
158 1 34 LEU H 1 35 ALA H 3.499 . 5.000 2.613 2.557 2.737 . 0 0 "[ . 1 . 2]" 1
159 1 34 LEU HA 1 35 ALA H 3.050 . 5.000 3.521 3.495 3.540 . 0 0 "[ . 1 . 2]" 1
160 1 34 LEU HA 1 38 SER H 3.658 . 5.000 4.172 3.905 4.336 . 0 0 "[ . 1 . 2]" 1
161 1 34 LEU HB2 1 35 ALA H 2.567 . 5.000 3.158 2.822 3.744 . 0 0 "[ . 1 . 2]" 1
162 1 34 LEU HB3 1 35 ALA H 3.246 . 5.000 3.188 2.690 3.663 . 0 0 "[ . 1 . 2]" 1
163 1 34 LEU MD1 1 35 ALA H 4.190 . 5.000 4.570 4.182 4.880 . 0 0 "[ . 1 . 2]" 1
164 1 35 ALA H 1 36 LEU H 3.399 . 5.000 2.673 2.550 2.778 . 0 0 "[ . 1 . 2]" 1
165 1 35 ALA H 1 37 LEU H 4.122 . 5.000 4.090 3.888 4.275 . 0 0 "[ . 1 . 2]" 1
166 1 36 LEU H 1 36 LEU HB2 2.944 . 5.000 2.162 2.066 2.430 . 0 0 "[ . 1 . 2]" 1
167 1 36 LEU H 1 36 LEU HB3 2.893 . 5.000 3.266 2.652 3.577 . 0 0 "[ . 1 . 2]" 1
168 1 36 LEU HA 1 37 LEU H 3.343 . 5.000 3.541 3.522 3.559 . 0 0 "[ . 1 . 2]" 1
169 1 36 LEU HB2 1 37 LEU H 3.221 . 5.000 3.126 2.708 3.837 . 0 0 "[ . 1 . 2]" 1
170 1 36 LEU HB3 1 37 LEU H 2.780 . 5.000 2.997 2.515 3.601 . 0 0 "[ . 1 . 2]" 1
171 1 37 LEU H 1 37 LEU MD1 3.503 . 5.000 3.626 2.361 4.180 . 0 0 "[ . 1 . 2]" 1
172 1 37 LEU H 1 38 SER H 3.706 . 5.000 2.712 2.582 2.813 . 0 0 "[ . 1 . 2]" 1
173 1 37 LEU H 1 39 HIS H 5.271 . 5.271 4.213 4.015 4.355 . 0 0 "[ . 1 . 2]" 1
174 1 37 LEU HA 1 38 SER H 4.002 . 5.000 3.549 3.521 3.564 . 0 0 "[ . 1 . 2]" 1
175 1 37 LEU HB2 1 38 SER H 4.070 . 5.000 3.154 2.759 3.702 . 0 0 "[ . 1 . 2]" 1
176 1 37 LEU HB3 1 38 SER H 3.762 . 5.000 2.860 2.519 3.160 . 0 0 "[ . 1 . 2]" 1
177 1 38 SER HB3 1 39 HIS H 4.931 . 5.000 3.173 2.421 4.017 . 0 0 "[ . 1 . 2]" 1
178 1 39 HIS H 1 40 ARG H 4.661 . 5.000 2.725 2.593 2.829 . 0 0 "[ . 1 . 2]" 1
179 1 41 ARG HA 1 42 ALA H 4.010 . 5.000 3.547 3.505 3.570 . 0 0 "[ . 1 . 2]" 1
180 1 41 ARG HB3 1 42 ALA H 3.934 . 5.000 3.015 2.322 3.798 . 0 0 "[ . 1 . 2]" 1
181 1 41 ARG HG3 1 42 ALA H 4.240 . 5.000 4.649 4.058 5.038 0.038 18 0 "[ . 1 . 2]" 1
182 1 42 ALA H 1 43 LEU H 3.873 . 5.000 2.699 2.565 2.850 . 0 0 "[ . 1 . 2]" 1
183 1 42 ALA HA 1 43 LEU H 4.003 . 5.000 3.552 3.512 3.570 . 0 0 "[ . 1 . 2]" 1
184 1 42 ALA MB 1 43 LEU H 3.905 . 5.000 2.515 2.299 2.785 . 0 0 "[ . 1 . 2]" 1
185 1 43 LEU H 1 43 LEU MD1 3.996 . 5.000 3.609 2.187 4.214 . 0 0 "[ . 1 . 2]" 1
186 1 43 LEU H 1 44 LYS H 3.667 . 5.000 2.724 2.592 2.867 . 0 0 "[ . 1 . 2]" 1
187 1 43 LEU H 1 45 GLN H 4.438 . 5.000 4.286 4.068 4.521 . 0 0 "[ . 1 . 2]" 1
188 1 44 LYS H 1 44 LYS HA 2.929 . 5.000 2.830 2.790 2.854 . 0 0 "[ . 1 . 2]" 1
189 1 44 LYS H 1 45 GLN H 3.902 . 5.000 2.690 2.590 2.838 . 0 0 "[ . 1 . 2]" 1
190 1 44 LYS HA 1 48 TRP H 4.178 . 5.000 4.131 3.673 4.424 . 0 0 "[ . 1 . 2]" 1
191 1 45 GLN H 1 45 GLN HB3 3.052 . 5.000 3.151 2.240 3.592 . 0 0 "[ . 1 . 2]" 1
192 1 45 GLN H 1 46 LYS H 3.697 . 5.000 2.663 2.576 2.847 . 0 0 "[ . 1 . 2]" 1
193 1 45 GLN H 1 48 TRP H 3.773 . 5.000 4.676 4.565 4.842 . 0 0 "[ . 1 . 2]" 1
194 1 45 GLN HA 1 47 ILE H 3.381 . 5.000 4.476 4.120 4.782 . 0 0 "[ . 1 . 2]" 1
195 1 45 GLN HB3 1 46 LYS H 3.687 . 5.000 3.279 2.536 4.147 . 0 0 "[ . 1 . 2]" 1
196 1 46 LYS H 1 46 LYS HB3 3.131 . 5.000 2.990 2.328 3.591 . 0 0 "[ . 1 . 2]" 1
197 1 46 LYS H 1 46 LYS HG3 3.611 . 5.000 3.882 2.474 4.481 . 0 0 "[ . 1 . 2]" 1
198 1 46 LYS H 1 47 ILE H 4.262 . 5.000 2.593 2.335 2.852 . 0 0 "[ . 1 . 2]" 1
199 1 46 LYS H 1 48 TRP H 4.556 . 5.000 3.786 3.375 4.528 . 0 0 "[ . 1 . 2]" 1
200 1 46 LYS HA 1 47 ILE H 3.577 . 5.000 3.543 3.498 3.570 . 0 0 "[ . 1 . 2]" 1
201 1 46 LYS HB3 1 47 ILE H 3.545 . 5.000 2.879 2.340 3.742 . 0 0 "[ . 1 . 2]" 1
202 1 47 ILE H 1 47 ILE HB 2.850 . 5.000 2.514 2.323 3.606 . 0 0 "[ . 1 . 2]" 1
203 1 47 ILE H 1 47 ILE MD 4.690 . 5.000 3.658 2.669 4.355 . 0 0 "[ . 1 . 2]" 1
204 1 47 ILE H 1 48 TRP H 3.139 . 5.000 2.453 2.290 2.686 . 0 0 "[ . 1 . 2]" 1
205 1 47 ILE HA 1 48 TRP H 3.725 . 5.000 3.419 3.219 3.571 . 0 0 "[ . 1 . 2]" 1
206 1 47 ILE HB 1 48 TRP H 3.112 . 5.000 3.422 2.410 4.244 . 0 0 "[ . 1 . 2]" 1
207 1 47 ILE MD 1 48 TRP H 5.308 . 5.308 4.703 4.170 5.338 0.030 11 0 "[ . 1 . 2]" 1
208 1 47 ILE MG 1 48 TRP H 4.482 . 5.000 3.196 2.046 4.219 . 0 0 "[ . 1 . 2]" 1
209 1 48 TRP H 1 48 TRP HB2 3.844 . 5.000 3.047 2.102 3.456 . 0 0 "[ . 1 . 2]" 1
210 1 48 TRP H 1 48 TRP HB3 3.087 . 5.000 3.115 2.751 3.771 . 0 0 "[ . 1 . 2]" 1
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