NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
582551 |
2mof   |
19941 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mof
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 277
_Distance_constraint_stats_list.Viol_count 529
_Distance_constraint_stats_list.Viol_total 964.566
_Distance_constraint_stats_list.Viol_max 0.293
_Distance_constraint_stats_list.Viol_rms 0.0351
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0087
_Distance_constraint_stats_list.Viol_average_violations_only 0.0912
_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 ALA 1.224 0.154 20 0 "[ . 1 . 2]"
1 3 ASP 2.525 0.202 8 0 "[ . 1 . 2]"
1 4 ASP 0.462 0.071 1 0 "[ . 1 . 2]"
1 5 ASP 0.123 0.053 17 0 "[ . 1 . 2]"
1 6 ASN 0.154 0.035 17 0 "[ . 1 . 2]"
1 7 PHE 1.029 0.104 14 0 "[ . 1 . 2]"
1 8 LEU 1.155 0.104 14 0 "[ . 1 . 2]"
1 9 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 ILE 0.272 0.067 14 0 "[ . 1 . 2]"
1 12 ALA 5.224 0.293 9 0 "[ . 1 . 2]"
1 13 VAL 7.510 0.293 9 0 "[ . 1 . 2]"
1 14 GLY 1.007 0.076 19 0 "[ . 1 . 2]"
1 15 ALA 0.050 0.015 20 0 "[ . 1 . 2]"
1 16 ALA 0.083 0.036 20 0 "[ . 1 . 2]"
1 17 LEU 2.255 0.200 9 0 "[ . 1 . 2]"
1 18 ALA 0.390 0.079 20 0 "[ . 1 . 2]"
1 19 GLY 0.881 0.145 20 0 "[ . 1 . 2]"
1 20 VAL 2.379 0.172 14 0 "[ . 1 . 2]"
1 21 LEU 3.823 0.197 2 0 "[ . 1 . 2]"
1 22 ILE 6.705 0.212 20 0 "[ . 1 . 2]"
1 23 LEU 10.439 0.288 20 0 "[ . 1 . 2]"
1 24 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 LEU 2.973 0.145 20 0 "[ . 1 . 2]"
1 26 LEU 10.231 0.288 20 0 "[ . 1 . 2]"
1 27 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 TYR 0.054 0.027 12 0 "[ . 1 . 2]"
1 29 PHE 2.724 0.192 19 0 "[ . 1 . 2]"
1 30 ILE 3.647 0.158 1 0 "[ . 1 . 2]"
1 31 GLY 2.849 0.158 1 0 "[ . 1 . 2]"
1 32 LEU 0.632 0.045 6 0 "[ . 1 . 2]"
1 33 LYS 0.821 0.045 6 0 "[ . 1 . 2]"
1 34 HIS 0.224 0.040 3 0 "[ . 1 . 2]"
1 35 HIS 0.031 0.031 20 0 "[ . 1 . 2]"
1 36 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 TYR 0.176 0.034 9 0 "[ . 1 . 2]"
1 40 GLU 0.932 0.159 20 0 "[ . 1 . 2]"
1 41 GLN 3.289 0.216 1 0 "[ . 1 . 2]"
1 42 PHE 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 2 ALA HA 1 3 ASP H 3.000 . 4.000 2.584 2.151 3.542 . 0 0 "[ . 1 . 2]" 1
2 1 2 ALA MB 1 3 ASP H 3.500 2.500 4.500 2.764 2.542 3.705 . 0 0 "[ . 1 . 2]" 1
3 1 2 ALA H 1 2 ALA HA 2.800 . 3.800 2.818 2.296 2.921 . 0 0 "[ . 1 . 2]" 1
4 1 2 ALA H 1 2 ALA MB 3.400 2.400 4.400 2.525 2.246 2.884 0.154 20 0 "[ . 1 . 2]" 1
5 1 3 ASP HA 1 4 ASP H 3.200 2.200 4.200 2.935 2.157 3.550 0.043 9 0 "[ . 1 . 2]" 1
6 1 3 ASP H 1 4 ASP H 3.300 2.300 4.300 3.369 2.410 4.371 0.071 1 0 "[ . 1 . 2]" 1
7 1 3 ASP H 1 3 ASP HA 2.800 . 3.800 2.856 2.298 2.957 . 0 0 "[ . 1 . 2]" 1
8 1 3 ASP H 1 3 ASP QB 3.600 2.600 4.600 2.582 2.398 3.245 0.202 8 0 "[ . 1 . 2]" 1
9 1 4 ASP HA 1 5 ASP H 3.100 2.100 4.100 2.659 2.150 3.536 . 0 0 "[ . 1 . 2]" 1
10 1 4 ASP QB 1 5 ASP H 3.700 2.700 4.700 3.419 2.647 3.913 0.053 17 0 "[ . 1 . 2]" 1
11 1 4 ASP H 1 4 ASP HA 2.800 . 3.800 2.728 2.293 2.939 . 0 0 "[ . 1 . 2]" 1
12 1 5 ASP HA 1 6 ASN H 3.000 . 4.000 2.716 2.146 3.544 . 0 0 "[ . 1 . 2]" 1
13 1 5 ASP QB 1 6 ASN H 3.400 2.400 4.400 3.250 2.584 3.918 . 0 0 "[ . 1 . 2]" 1
14 1 5 ASP H 1 5 ASP HA 2.800 . 3.800 2.777 2.294 2.931 . 0 0 "[ . 1 . 2]" 1
15 1 6 ASN HA 1 7 PHE H 3.200 2.200 4.200 2.584 2.165 3.544 0.035 17 0 "[ . 1 . 2]" 1
16 1 6 ASN QB 1 7 PHE H 3.400 2.400 4.400 3.140 2.369 3.928 0.031 5 0 "[ . 1 . 2]" 1
17 1 6 ASN H 1 6 ASN HA 2.800 . 3.800 2.819 2.298 2.921 . 0 0 "[ . 1 . 2]" 1
18 1 7 PHE HA 1 8 LEU H 3.200 2.200 4.200 2.762 2.145 3.559 0.055 9 0 "[ . 1 . 2]" 1
19 1 7 PHE H 1 8 LEU H 3.000 . 4.000 3.476 2.371 4.104 0.104 14 0 "[ . 1 . 2]" 1
20 1 7 PHE H 1 7 PHE HA 2.800 . 3.800 2.827 2.300 2.970 . 0 0 "[ . 1 . 2]" 1
21 1 8 LEU HA 1 9 VAL H 2.800 . 3.800 2.362 2.143 3.546 . 0 0 "[ . 1 . 2]" 1
22 1 8 LEU QB 1 9 VAL H 3.500 2.500 4.500 2.952 2.527 3.486 . 0 0 "[ . 1 . 2]" 1
23 1 8 LEU H 1 8 LEU HA 2.800 . 3.800 2.895 2.778 2.964 . 0 0 "[ . 1 . 2]" 1
24 1 8 LEU H 1 8 LEU HG 4.200 3.200 5.200 3.712 3.135 4.469 0.065 17 0 "[ . 1 . 2]" 1
25 1 10 PRO HA 1 11 ILE H 3.200 2.200 4.200 2.269 2.225 2.398 . 0 0 "[ . 1 . 2]" 1
26 1 10 PRO QB 1 11 ILE H 3.500 2.500 4.500 2.971 2.605 3.104 . 0 0 "[ . 1 . 2]" 1
27 1 10 PRO HA 1 13 VAL H 4.300 3.300 5.300 4.842 4.376 5.114 . 0 0 "[ . 1 . 2]" 1
28 1 11 ILE HA 1 12 ALA H 3.300 2.300 4.300 3.545 3.481 3.565 . 0 0 "[ . 1 . 2]" 1
29 1 11 ILE HB 1 12 ALA H 3.000 . 4.000 2.560 1.961 2.970 0.039 12 0 "[ . 1 . 2]" 1
30 1 11 ILE MG 1 12 ALA H 3.600 2.600 4.600 3.350 2.583 3.652 0.017 12 0 "[ . 1 . 2]" 1
31 1 11 ILE H 1 11 ILE HA 2.800 . 3.800 2.836 2.821 2.947 . 0 0 "[ . 1 . 2]" 1
32 1 11 ILE H 1 11 ILE MG 4.200 3.200 5.400 3.743 3.735 3.770 . 0 0 "[ . 1 . 2]" 1
33 1 11 ILE H 1 11 ILE MD 4.000 3.000 5.000 3.324 2.933 3.623 0.067 14 0 "[ . 1 . 2]" 1
34 1 12 ALA H 1 13 VAL H 3.000 . 4.000 2.841 2.233 2.902 . 0 0 "[ . 1 . 2]" 1
35 1 12 ALA HA 1 13 VAL H 3.400 2.400 4.400 3.445 3.433 3.453 . 0 0 "[ . 1 . 2]" 1
36 1 12 ALA MB 1 13 VAL H 4.300 3.300 5.300 3.042 3.007 3.070 0.293 9 0 "[ . 1 . 2]" 1
37 1 12 ALA HA 1 15 ALA H 3.800 2.800 4.800 3.302 3.162 3.462 . 0 0 "[ . 1 . 2]" 1
38 1 12 ALA H 1 12 ALA HA 2.800 . 3.800 2.729 2.712 2.931 . 0 0 "[ . 1 . 2]" 1
39 1 13 VAL H 1 14 GLY H 2.800 . 3.800 2.661 2.618 2.737 . 0 0 "[ . 1 . 2]" 1
40 1 13 VAL HA 1 14 GLY H 3.300 2.300 4.300 3.552 3.535 3.565 . 0 0 "[ . 1 . 2]" 1
41 1 13 VAL HB 1 14 GLY H 3.700 2.700 4.700 3.041 2.624 3.841 0.076 19 0 "[ . 1 . 2]" 1
42 1 13 VAL MG2 1 14 GLY H 4.200 3.200 5.200 3.835 3.551 3.996 . 0 0 "[ . 1 . 2]" 1
43 1 13 VAL HA 1 16 ALA H 3.300 2.300 4.300 3.499 3.360 3.581 . 0 0 "[ . 1 . 2]" 1
44 1 13 VAL H 1 13 VAL HA 2.800 . 3.800 2.826 2.793 2.850 . 0 0 "[ . 1 . 2]" 1
45 1 13 VAL H 1 13 VAL MG2 3.500 2.500 4.500 2.843 2.341 3.723 0.159 2 0 "[ . 1 . 2]" 1
46 1 14 GLY H 1 15 ALA H 2.800 . 3.800 2.674 2.615 2.732 . 0 0 "[ . 1 . 2]" 1
47 1 14 GLY QA 1 17 LEU H 3.500 2.500 4.500 3.393 3.214 3.547 . 0 0 "[ . 1 . 2]" 1
48 1 15 ALA H 1 16 ALA H 2.800 . 3.800 2.644 2.597 2.695 . 0 0 "[ . 1 . 2]" 1
49 1 15 ALA HA 1 16 ALA H 3.000 . 4.000 3.537 3.520 3.545 . 0 0 "[ . 1 . 2]" 1
50 1 15 ALA MB 1 16 ALA H 3.500 2.500 4.500 2.552 2.506 2.618 . 0 0 "[ . 1 . 2]" 1
51 1 15 ALA HA 1 18 ALA H 3.500 2.500 4.500 3.501 3.399 3.595 . 0 0 "[ . 1 . 2]" 1
52 1 15 ALA H 1 15 ALA HA 2.800 . 3.800 2.827 2.817 2.837 . 0 0 "[ . 1 . 2]" 1
53 1 16 ALA H 1 17 LEU H 2.800 . 3.800 2.657 2.591 2.730 . 0 0 "[ . 1 . 2]" 1
54 1 16 ALA HA 1 17 LEU H 3.200 2.200 4.200 3.537 3.520 3.550 . 0 0 "[ . 1 . 2]" 1
55 1 16 ALA MB 1 17 LEU H 3.400 2.400 4.400 2.506 2.364 2.644 0.036 20 0 "[ . 1 . 2]" 1
56 1 16 ALA HA 1 19 GLY H 3.500 2.500 4.500 3.506 3.373 3.653 . 0 0 "[ . 1 . 2]" 1
57 1 16 ALA H 1 16 ALA HA 2.800 . 3.800 2.826 2.812 2.837 . 0 0 "[ . 1 . 2]" 1
58 1 17 LEU H 1 18 ALA H 2.800 . 3.800 2.665 2.587 2.728 . 0 0 "[ . 1 . 2]" 1
59 1 17 LEU HA 1 18 ALA H 3.400 2.400 4.400 3.544 3.515 3.562 . 0 0 "[ . 1 . 2]" 1
60 1 17 LEU HG 1 18 ALA H 4.500 3.500 5.500 4.876 4.771 5.017 . 0 0 "[ . 1 . 2]" 1
61 1 17 LEU MD1 1 18 ALA H 4.200 3.200 5.200 4.572 4.499 4.650 . 0 0 "[ . 1 . 2]" 1
62 1 17 LEU HA 1 20 VAL H 3.000 . 4.000 3.463 3.337 3.667 . 0 0 "[ . 1 . 2]" 1
63 1 17 LEU H 1 17 LEU HA 2.800 . 3.800 2.832 2.810 2.852 . 0 0 "[ . 1 . 2]" 1
64 1 17 LEU H 1 17 LEU HG 4.200 3.200 5.200 3.571 3.000 4.157 0.200 9 0 "[ . 1 . 2]" 1
65 1 17 LEU H 1 17 LEU MD1 4.000 3.000 5.000 3.807 3.366 4.231 . 0 0 "[ . 1 . 2]" 1
66 1 18 ALA H 1 19 GLY H 2.800 . 3.800 2.654 2.616 2.696 . 0 0 "[ . 1 . 2]" 1
67 1 18 ALA HA 1 19 GLY H 3.400 2.400 4.400 3.529 3.519 3.539 . 0 0 "[ . 1 . 2]" 1
68 1 18 ALA MB 1 19 GLY H 3.500 2.500 4.500 2.584 2.530 2.648 . 0 0 "[ . 1 . 2]" 1
69 1 18 ALA HA 1 21 LEU H 3.700 2.700 4.700 3.490 3.403 3.595 . 0 0 "[ . 1 . 2]" 1
70 1 18 ALA H 1 18 ALA HA 2.800 . 3.800 2.818 2.802 2.829 . 0 0 "[ . 1 . 2]" 1
71 1 19 GLY H 1 20 VAL H 2.800 . 3.800 2.672 2.625 2.777 . 0 0 "[ . 1 . 2]" 1
72 1 19 GLY QA 1 20 VAL H 3.200 2.200 4.200 2.705 2.650 2.750 . 0 0 "[ . 1 . 2]" 1
73 1 19 GLY QA 1 22 ILE H 3.500 2.500 4.500 3.494 3.364 3.706 . 0 0 "[ . 1 . 2]" 1
74 1 20 VAL H 1 21 LEU H 2.800 . 3.800 2.646 2.584 2.698 . 0 0 "[ . 1 . 2]" 1
75 1 20 VAL HA 1 21 LEU H 3.000 . 4.000 3.542 3.530 3.557 . 0 0 "[ . 1 . 2]" 1
76 1 20 VAL HB 1 21 LEU H 3.400 2.400 4.400 2.583 2.543 2.621 . 0 0 "[ . 1 . 2]" 1
77 1 20 VAL MG1 1 21 LEU H 3.500 2.500 4.500 3.391 3.338 3.451 . 0 0 "[ . 1 . 2]" 1
78 1 20 VAL MG2 1 21 LEU H 3.500 2.500 4.500 3.849 3.815 3.877 . 0 0 "[ . 1 . 2]" 1
79 1 20 VAL HA 1 23 LEU H 3.400 2.400 4.400 3.414 3.316 3.476 . 0 0 "[ . 1 . 2]" 1
80 1 20 VAL H 1 20 VAL HA 2.800 . 3.800 2.832 2.821 2.844 . 0 0 "[ . 1 . 2]" 1
81 1 20 VAL H 1 20 VAL HB 3.200 2.200 4.200 2.476 2.446 2.515 . 0 0 "[ . 1 . 2]" 1
82 1 20 VAL H 1 20 VAL MG1 3.500 2.500 4.500 3.746 3.738 3.750 . 0 0 "[ . 1 . 2]" 1
83 1 21 LEU H 1 22 ILE H 2.800 . 3.800 2.701 2.647 2.764 . 0 0 "[ . 1 . 2]" 1
84 1 21 LEU HA 1 22 ILE H 3.400 2.400 4.400 3.538 3.514 3.567 . 0 0 "[ . 1 . 2]" 1
85 1 21 LEU QB 1 22 ILE H 3.800 2.800 4.800 2.682 2.603 2.758 0.197 2 0 "[ . 1 . 2]" 1
86 1 21 LEU HG 1 22 ILE H 4.200 3.200 5.200 4.762 4.246 5.112 . 0 0 "[ . 1 . 2]" 1
87 1 21 LEU MD2 1 22 ILE H 4.200 3.200 5.200 3.897 3.130 4.846 0.070 15 0 "[ . 1 . 2]" 1
88 1 21 LEU HA 1 24 VAL H 3.400 2.400 4.400 3.500 3.304 3.672 . 0 0 "[ . 1 . 2]" 1
89 1 21 LEU H 1 21 LEU HA 2.800 . 3.800 2.810 2.784 2.836 . 0 0 "[ . 1 . 2]" 1
90 1 21 LEU H 1 21 LEU HG 4.200 3.200 5.200 3.946 3.009 4.432 0.191 16 0 "[ . 1 . 2]" 1
91 1 21 LEU H 1 21 LEU MD2 4.000 3.000 5.000 4.171 3.994 4.342 . 0 0 "[ . 1 . 2]" 1
92 1 22 ILE H 1 23 LEU H 2.800 . 3.800 2.621 2.566 2.662 . 0 0 "[ . 1 . 2]" 1
93 1 22 ILE HA 1 23 LEU H 3.400 2.400 4.400 3.534 3.516 3.546 . 0 0 "[ . 1 . 2]" 1
94 1 22 ILE HB 1 23 LEU H 3.400 2.400 4.400 2.616 2.577 2.654 . 0 0 "[ . 1 . 2]" 1
95 1 22 ILE QG 1 23 LEU H 4.000 3.000 5.000 4.096 4.038 4.147 . 0 0 "[ . 1 . 2]" 1
96 1 22 ILE MG 1 23 LEU H 4.000 3.000 5.000 3.305 3.281 3.334 . 0 0 "[ . 1 . 2]" 1
97 1 22 ILE MD 1 23 LEU H 4.500 3.500 5.500 4.684 4.559 4.818 . 0 0 "[ . 1 . 2]" 1
98 1 22 ILE HA 1 25 LEU H 3.600 2.600 4.600 3.422 3.362 3.468 . 0 0 "[ . 1 . 2]" 1
99 1 22 ILE H 1 22 ILE HA 2.800 . 3.800 2.831 2.811 2.850 . 0 0 "[ . 1 . 2]" 1
100 1 22 ILE H 1 22 ILE MG 3.800 2.800 4.800 3.734 3.717 3.752 . 0 0 "[ . 1 . 2]" 1
101 1 22 ILE H 1 22 ILE MD 4.500 3.500 5.500 3.599 3.419 3.776 0.081 13 0 "[ . 1 . 2]" 1
102 1 23 LEU H 1 24 VAL H 2.700 . 3.700 2.695 2.631 2.740 . 0 0 "[ . 1 . 2]" 1
103 1 23 LEU HA 1 24 VAL H 3.000 . 4.000 3.531 3.513 3.546 . 0 0 "[ . 1 . 2]" 1
104 1 23 LEU QB 1 24 VAL H 3.500 2.500 4.500 2.607 2.583 2.646 . 0 0 "[ . 1 . 2]" 1
105 1 23 LEU MD1 1 24 VAL H 4.300 3.300 5.300 4.481 4.454 4.521 . 0 0 "[ . 1 . 2]" 1
106 1 23 LEU HG 1 24 VAL H 4.200 3.200 5.200 4.619 4.583 4.645 . 0 0 "[ . 1 . 2]" 1
107 1 23 LEU HA 1 26 LEU H 3.500 2.500 4.500 3.551 3.465 3.621 . 0 0 "[ . 1 . 2]" 1
108 1 23 LEU H 1 23 LEU HA 2.800 . 3.800 2.802 2.791 2.810 . 0 0 "[ . 1 . 2]" 1
109 1 23 LEU H 1 23 LEU MD1 4.000 3.000 5.000 3.210 3.173 3.245 . 0 0 "[ . 1 . 2]" 1
110 1 23 LEU H 1 23 LEU MD2 4.000 3.000 5.000 3.952 3.934 3.977 . 0 0 "[ . 1 . 2]" 1
111 1 24 VAL H 1 25 LEU H 2.700 . 3.700 2.644 2.614 2.674 . 0 0 "[ . 1 . 2]" 1
112 1 24 VAL HA 1 25 LEU H 3.300 2.300 4.300 3.532 3.523 3.543 . 0 0 "[ . 1 . 2]" 1
113 1 24 VAL HB 1 25 LEU H 3.500 2.500 4.500 2.629 2.598 2.666 . 0 0 "[ . 1 . 2]" 1
114 1 24 VAL MG1 1 25 LEU H 3.700 2.700 4.700 3.377 3.316 3.421 . 0 0 "[ . 1 . 2]" 1
115 1 24 VAL MG2 1 25 LEU H 3.700 2.700 4.700 3.887 3.852 3.918 . 0 0 "[ . 1 . 2]" 1
116 1 24 VAL HA 1 27 ALA H 3.400 2.400 4.400 3.478 3.379 3.528 . 0 0 "[ . 1 . 2]" 1
117 1 24 VAL H 1 24 VAL HA 2.800 . 3.800 2.826 2.820 2.832 . 0 0 "[ . 1 . 2]" 1
118 1 24 VAL H 1 24 VAL MG1 3.800 2.800 4.800 3.742 3.731 3.750 . 0 0 "[ . 1 . 2]" 1
119 1 25 LEU H 1 26 LEU H 2.800 . 3.800 2.698 2.679 2.728 . 0 0 "[ . 1 . 2]" 1
120 1 25 LEU HA 1 26 LEU H 3.000 . 4.000 3.535 3.515 3.556 . 0 0 "[ . 1 . 2]" 1
121 1 25 LEU QB 1 26 LEU H 3.400 2.400 4.400 2.651 2.624 2.674 . 0 0 "[ . 1 . 2]" 1
122 1 25 LEU MD1 1 26 LEU H 4.200 3.200 5.200 4.555 4.525 4.584 . 0 0 "[ . 1 . 2]" 1
123 1 25 LEU HG 1 26 LEU H 4.200 3.200 5.200 4.741 4.712 4.774 . 0 0 "[ . 1 . 2]" 1
124 1 25 LEU HA 1 28 TYR H 3.600 2.600 4.600 3.510 3.346 3.657 . 0 0 "[ . 1 . 2]" 1
125 1 25 LEU H 1 25 LEU HA 2.800 . 3.800 2.822 2.818 2.825 . 0 0 "[ . 1 . 2]" 1
126 1 25 LEU H 1 25 LEU HG 4.000 3.000 5.000 2.867 2.855 2.881 0.145 20 0 "[ . 1 . 2]" 1
127 1 25 LEU H 1 25 LEU MD1 4.000 3.000 5.000 3.302 3.280 3.322 . 0 0 "[ . 1 . 2]" 1
128 1 26 LEU H 1 27 ALA H 2.700 . 3.700 2.692 2.679 2.711 . 0 0 "[ . 1 . 2]" 1
129 1 26 LEU HA 1 27 ALA H 3.200 2.200 4.200 3.553 3.547 3.559 . 0 0 "[ . 1 . 2]" 1
130 1 26 LEU HG 1 27 ALA H 4.100 3.100 5.100 4.265 4.199 4.308 . 0 0 "[ . 1 . 2]" 1
131 1 26 LEU MD1 1 27 ALA H 4.200 3.200 5.200 4.774 4.720 4.806 . 0 0 "[ . 1 . 2]" 1
132 1 26 LEU HA 1 29 PHE H 3.400 2.400 4.400 3.374 3.161 3.673 . 0 0 "[ . 1 . 2]" 1
133 1 26 LEU H 1 26 LEU HA 2.800 . 3.800 2.816 2.809 2.825 . 0 0 "[ . 1 . 2]" 1
134 1 26 LEU H 1 26 LEU HG 3.900 2.900 4.900 4.410 4.397 4.429 . 0 0 "[ . 1 . 2]" 1
135 1 26 LEU H 1 26 LEU MD1 4.000 3.000 5.000 4.266 4.244 4.283 . 0 0 "[ . 1 . 2]" 1
136 1 27 ALA H 1 28 TYR H 2.700 . 3.700 2.734 2.583 2.833 . 0 0 "[ . 1 . 2]" 1
137 1 27 ALA HA 1 28 TYR H 3.400 2.400 4.400 3.547 3.522 3.565 . 0 0 "[ . 1 . 2]" 1
138 1 27 ALA HA 1 30 ILE H 3.700 2.700 4.700 3.628 3.428 3.745 . 0 0 "[ . 1 . 2]" 1
139 1 27 ALA H 1 27 ALA HA 2.800 . 3.800 2.808 2.787 2.840 . 0 0 "[ . 1 . 2]" 1
140 1 28 TYR H 1 29 PHE H 2.800 . 3.800 2.628 2.555 2.746 . 0 0 "[ . 1 . 2]" 1
141 1 28 TYR HA 1 29 PHE H 3.200 2.200 4.200 3.523 3.511 3.542 . 0 0 "[ . 1 . 2]" 1
142 1 28 TYR QB 1 29 PHE H 3.500 2.500 4.500 2.652 2.489 2.779 0.011 19 0 "[ . 1 . 2]" 1
143 1 28 TYR QD 1 29 PHE H 4.000 3.000 5.000 3.610 3.230 4.390 . 0 0 "[ . 1 . 2]" 1
144 1 28 TYR HA 1 31 GLY H 3.600 2.600 4.600 3.362 3.243 3.557 . 0 0 "[ . 1 . 2]" 1
145 1 28 TYR H 1 28 TYR HA 2.800 . 3.800 2.827 2.805 2.840 . 0 0 "[ . 1 . 2]" 1
146 1 29 PHE H 1 30 ILE H 2.800 . 3.800 2.760 2.694 2.797 . 0 0 "[ . 1 . 2]" 1
147 1 29 PHE HA 1 30 ILE H 3.200 2.200 4.200 3.555 3.535 3.567 . 0 0 "[ . 1 . 2]" 1
148 1 29 PHE QB 1 30 ILE H 3.500 2.500 4.500 2.474 2.432 2.567 0.068 3 0 "[ . 1 . 2]" 1
149 1 29 PHE QD 1 30 ILE H 4.200 3.200 5.200 3.721 3.359 4.464 . 0 0 "[ . 1 . 2]" 1
150 1 29 PHE H 1 29 PHE HA 2.800 . 3.800 2.801 2.790 2.819 . 0 0 "[ . 1 . 2]" 1
151 1 29 PHE H 1 29 PHE QD 4.200 3.200 5.200 3.815 3.008 4.160 0.192 19 0 "[ . 1 . 2]" 1
152 1 29 PHE HA 1 32 LEU H 3.800 2.800 4.800 3.566 3.472 3.669 . 0 0 "[ . 1 . 2]" 1
153 1 30 ILE H 1 31 GLY H 3.000 . 4.000 2.656 2.601 2.688 . 0 0 "[ . 1 . 2]" 1
154 1 30 ILE HA 1 31 GLY H 3.200 2.200 4.200 3.555 3.543 3.561 . 0 0 "[ . 1 . 2]" 1
155 1 30 ILE HB 1 31 GLY H 3.800 2.800 4.800 2.658 2.642 2.683 0.158 1 0 "[ . 1 . 2]" 1
156 1 30 ILE MG 1 31 GLY H 4.200 3.200 5.200 3.364 3.292 3.603 . 0 0 "[ . 1 . 2]" 1
157 1 30 ILE H 1 30 ILE HA 2.800 . 3.800 2.832 2.822 2.848 . 0 0 "[ . 1 . 2]" 1
158 1 30 ILE H 1 30 ILE MG 3.600 2.600 4.600 3.743 3.732 3.760 . 0 0 "[ . 1 . 2]" 1
159 1 30 ILE H 1 30 ILE MD 4.000 3.000 5.000 3.359 2.974 3.455 0.026 1 0 "[ . 1 . 2]" 1
160 1 31 GLY H 1 32 LEU H 2.800 . 3.800 2.638 2.601 2.672 . 0 0 "[ . 1 . 2]" 1
161 1 31 GLY QA 1 32 LEU H 3.300 2.300 4.300 2.761 2.711 2.854 . 0 0 "[ . 1 . 2]" 1
162 1 32 LEU HA 1 33 LYS H 3.300 2.300 4.300 3.544 3.527 3.555 . 0 0 "[ . 1 . 2]" 1
163 1 32 LEU QB 1 33 LYS H 3.600 2.600 4.600 2.569 2.555 2.592 0.045 6 0 "[ . 1 . 2]" 1
164 1 32 LEU HG 1 33 LYS H 4.000 3.000 5.000 3.905 3.558 4.997 . 0 0 "[ . 1 . 2]" 1
165 1 32 LEU MD1 1 33 LYS H 4.000 3.000 5.000 4.209 3.661 4.467 . 0 0 "[ . 1 . 2]" 1
166 1 32 LEU H 1 32 LEU HA 2.800 . 3.800 2.812 2.796 2.820 . 0 0 "[ . 1 . 2]" 1
167 1 32 LEU H 1 32 LEU HG 3.900 2.900 4.900 4.462 4.411 4.579 . 0 0 "[ . 1 . 2]" 1
168 1 32 LEU H 1 32 LEU MD1 4.000 3.000 5.000 4.068 4.010 4.187 . 0 0 "[ . 1 . 2]" 1
169 1 33 LYS HA 1 34 HIS H 3.200 2.200 4.200 2.410 2.172 3.545 0.028 15 0 "[ . 1 . 2]" 1
170 1 33 LYS QB 1 34 HIS H 3.600 2.600 4.600 3.224 2.560 3.964 0.040 3 0 "[ . 1 . 2]" 1
171 1 33 LYS H 1 33 LYS HA 2.800 . 3.800 2.775 2.290 2.947 . 0 0 "[ . 1 . 2]" 1
172 1 34 HIS HA 1 35 HIS H 3.100 2.100 4.100 2.554 2.157 3.560 . 0 0 "[ . 1 . 2]" 1
173 1 34 HIS QB 1 35 HIS H 3.500 2.500 4.500 3.224 2.469 4.044 0.031 20 0 "[ . 1 . 2]" 1
174 1 34 HIS H 1 34 HIS HA 2.800 . 3.800 2.734 2.292 2.963 . 0 0 "[ . 1 . 2]" 1
175 1 35 HIS HA 1 36 HIS H 2.800 . 3.800 2.189 2.144 2.290 . 0 0 "[ . 1 . 2]" 1
176 1 35 HIS QB 1 36 HIS H 3.500 2.500 4.500 3.349 2.688 3.773 . 0 0 "[ . 1 . 2]" 1
177 1 35 HIS H 1 35 HIS HA 2.800 . 3.800 2.893 2.861 2.971 . 0 0 "[ . 1 . 2]" 1
178 1 37 ALA HA 1 38 GLY H 2.800 . 3.800 3.396 3.373 3.526 . 0 0 "[ . 1 . 2]" 1
179 1 37 ALA MB 1 38 GLY H 3.300 2.500 4.300 3.033 2.619 3.097 . 0 0 "[ . 1 . 2]" 1
180 1 37 ALA H 1 37 ALA HA 2.800 . 3.800 2.883 2.878 2.889 . 0 0 "[ . 1 . 2]" 1
181 1 38 GLY QA 1 39 TYR H 2.800 . 3.800 2.742 2.717 2.769 . 0 0 "[ . 1 . 2]" 1
182 1 39 TYR QB 1 40 GLU H 3.500 2.500 4.500 3.300 2.917 3.763 . 0 0 "[ . 1 . 2]" 1
183 1 39 TYR QD 1 40 GLU H 4.000 3.000 5.000 3.571 3.214 3.757 . 0 0 "[ . 1 . 2]" 1
184 1 39 TYR H 1 39 TYR HA 2.800 . 3.800 2.941 2.882 2.978 . 0 0 "[ . 1 . 2]" 1
185 1 39 TYR H 1 39 TYR QD 4.000 3.000 5.000 3.470 2.966 4.203 0.034 9 0 "[ . 1 . 2]" 1
186 1 40 GLU QB 1 41 GLN H 3.500 2.500 4.500 3.521 2.762 3.878 . 0 0 "[ . 1 . 2]" 1
187 1 40 GLU QG 1 41 GLN H 4.000 3.000 5.000 3.310 2.967 4.321 0.033 6 0 "[ . 1 . 2]" 1
188 1 40 GLU H 1 40 GLU HA 2.800 . 3.800 2.916 2.844 2.973 . 0 0 "[ . 1 . 2]" 1
189 1 40 GLU H 1 40 GLU QG 4.400 3.400 5.400 3.753 3.241 4.058 0.159 20 0 "[ . 1 . 2]" 1
190 1 41 GLN HA 1 42 PHE H 2.800 . 3.800 2.198 2.128 2.254 . 0 0 "[ . 1 . 2]" 1
191 1 41 GLN QB 1 42 PHE H 3.200 2.200 4.200 3.103 2.803 3.713 . 0 0 "[ . 1 . 2]" 1
192 1 41 GLN QG 1 42 PHE H 4.000 3.000 5.000 3.949 3.036 4.784 . 0 0 "[ . 1 . 2]" 1
193 1 41 GLN H 1 41 GLN HA 2.800 . 3.800 2.871 2.773 2.984 . 0 0 "[ . 1 . 2]" 1
194 1 41 GLN H 1 41 GLN QG 3.800 2.800 4.800 2.940 2.642 4.018 0.158 14 0 "[ . 1 . 2]" 1
195 1 42 PHE H 1 42 PHE HA 2.800 . 3.800 2.761 2.303 2.911 . 0 0 "[ . 1 . 2]" 1
196 1 42 PHE H 1 42 PHE QB 3.200 2.200 4.200 2.700 2.254 3.255 . 0 0 "[ . 1 . 2]" 1
197 1 3 ASP HA 1 3 ASP QB 3.000 . 4.000 2.375 2.185 2.429 . 0 0 "[ . 1 . 2]" 1
198 1 4 ASP HA 1 4 ASP QB 3.000 . 4.000 2.398 2.348 2.416 . 0 0 "[ . 1 . 2]" 1
199 1 7 PHE HA 1 7 PHE QD 3.000 . 4.000 2.627 2.321 3.023 . 0 0 "[ . 1 . 2]" 1
200 1 8 LEU HA 1 8 LEU HG 3.200 2.200 4.200 2.499 2.340 3.633 . 0 0 "[ . 1 . 2]" 1
201 1 11 ILE HA 1 11 ILE HB 2.800 . 3.800 3.026 3.024 3.029 . 0 0 "[ . 1 . 2]" 1
202 1 12 ALA HA 1 15 ALA MB 3.400 2.400 4.400 2.716 2.544 2.961 . 0 0 "[ . 1 . 2]" 1
203 1 13 VAL HA 1 13 VAL HB 2.800 . 3.800 2.845 2.477 3.030 . 0 0 "[ . 1 . 2]" 1
204 1 13 VAL HA 1 16 ALA MB 2.800 . 3.800 2.794 2.575 3.038 . 0 0 "[ . 1 . 2]" 1
205 1 13 VAL MG2 1 16 ALA MB 3.500 2.500 4.500 3.899 3.208 4.290 . 0 0 "[ . 1 . 2]" 1
206 1 14 GLY QA 1 17 LEU HG 4.000 3.000 5.000 4.948 4.830 5.048 0.048 11 0 "[ . 1 . 2]" 1
207 1 14 GLY QA 1 17 LEU MD1 4.200 3.200 5.200 3.343 3.184 3.523 0.016 17 0 "[ . 1 . 2]" 1
208 1 14 GLY QA 1 17 LEU QB 3.300 2.300 4.300 2.737 2.571 2.920 . 0 0 "[ . 1 . 2]" 1
209 1 15 ALA HA 1 18 ALA MB 3.500 2.500 4.500 2.755 2.485 3.082 0.015 20 0 "[ . 1 . 2]" 1
210 1 17 LEU HA 1 17 LEU QB 3.000 . 4.000 2.500 2.483 2.510 . 0 0 "[ . 1 . 2]" 1
211 1 17 LEU HA 1 17 LEU MD1 4.000 3.000 5.000 3.739 3.721 3.752 . 0 0 "[ . 1 . 2]" 1
212 1 17 LEU HA 1 17 LEU MD2 3.000 . 4.000 2.361 2.264 2.485 . 0 0 "[ . 1 . 2]" 1
213 1 17 LEU HA 1 17 LEU HG 2.800 . 3.800 2.381 2.334 2.413 . 0 0 "[ . 1 . 2]" 1
214 1 17 LEU QB 1 17 LEU MD1 2.500 . 3.500 2.112 2.098 2.127 . 0 0 "[ . 1 . 2]" 1
215 1 17 LEU QB 1 17 LEU MD2 3.000 . 4.000 2.235 2.186 2.297 . 0 0 "[ . 1 . 2]" 1
216 1 17 LEU HA 1 20 VAL HB 3.000 . 4.000 3.006 2.827 3.250 . 0 0 "[ . 1 . 2]" 1
217 1 17 LEU HA 1 20 VAL MG1 4.200 3.200 5.200 4.355 4.154 4.628 . 0 0 "[ . 1 . 2]" 1
218 1 17 LEU MD2 1 20 VAL MG1 4.000 3.000 5.000 3.898 3.625 4.157 . 0 0 "[ . 1 . 2]" 1
219 1 18 ALA HA 1 21 LEU QB 3.700 2.700 4.700 2.735 2.621 2.854 0.079 20 0 "[ . 1 . 2]" 1
220 1 18 ALA HA 1 21 LEU MD1 4.000 3.000 5.000 3.644 2.949 4.490 0.051 17 0 "[ . 1 . 2]" 1
221 1 19 GLY QA 1 22 ILE HB 3.800 2.800 4.800 2.936 2.782 3.182 0.018 17 0 "[ . 1 . 2]" 1
222 1 19 GLY QA 1 22 ILE MD 4.000 3.000 5.000 3.869 2.855 4.652 0.145 20 0 "[ . 1 . 2]" 1
223 1 20 VAL HA 1 23 LEU QB 3.500 2.500 4.500 2.617 2.430 2.825 0.070 18 0 "[ . 1 . 2]" 1
224 1 20 VAL HA 1 23 LEU HG 3.800 2.800 4.800 4.119 4.045 4.200 . 0 0 "[ . 1 . 2]" 1
225 1 20 VAL MG1 1 23 LEU MD2 4.200 3.200 5.200 5.304 5.250 5.372 0.172 14 0 "[ . 1 . 2]" 1
226 1 21 LEU HA 1 21 LEU QB 3.000 . 4.000 2.460 2.347 2.519 . 0 0 "[ . 1 . 2]" 1
227 1 21 LEU HA 1 21 LEU MD1 3.800 2.800 4.800 3.439 2.740 3.756 0.060 19 0 "[ . 1 . 2]" 1
228 1 21 LEU HA 1 24 VAL HB 3.600 2.600 4.600 2.910 2.610 3.096 . 0 0 "[ . 1 . 2]" 1
229 1 21 LEU HA 1 24 VAL MG2 3.600 2.600 4.600 3.033 2.772 3.231 . 0 0 "[ . 1 . 2]" 1
230 1 22 ILE HA 1 22 ILE HB 3.000 . 4.000 3.023 3.013 3.027 . 0 0 "[ . 1 . 2]" 1
231 1 22 ILE HA 1 22 ILE QG 3.500 2.500 4.500 2.552 2.352 2.818 0.148 18 0 "[ . 1 . 2]" 1
232 1 22 ILE HB 1 22 ILE MD 3.600 2.600 4.600 2.890 2.388 3.247 0.212 20 0 "[ . 1 . 2]" 1
233 1 22 ILE HB 1 22 ILE QG 2.300 . 3.300 2.284 2.188 2.423 . 0 0 "[ . 1 . 2]" 1
234 1 22 ILE HB 1 23 LEU HG 4.200 3.200 5.200 3.693 3.629 3.750 . 0 0 "[ . 1 . 2]" 1
235 1 22 ILE HA 1 25 LEU QB 3.600 2.600 4.600 2.607 2.555 2.712 0.045 14 0 "[ . 1 . 2]" 1
236 1 22 ILE HA 1 25 LEU HG 4.300 3.300 5.300 4.311 4.117 4.435 . 0 0 "[ . 1 . 2]" 1
237 1 23 LEU HA 1 23 LEU QB 3.000 . 4.000 2.463 2.457 2.470 . 0 0 "[ . 1 . 2]" 1
238 1 23 LEU HA 1 23 LEU MD1 4.000 3.000 5.000 3.775 3.759 3.789 . 0 0 "[ . 1 . 2]" 1
239 1 23 LEU QB 1 23 LEU MD1 2.500 . 3.500 2.122 2.114 2.126 . 0 0 "[ . 1 . 2]" 1
240 1 23 LEU QB 1 23 LEU HG 3.000 . 4.000 2.499 2.491 2.510 . 0 0 "[ . 1 . 2]" 1
241 1 23 LEU HA 1 26 LEU QB 4.200 3.200 5.400 2.944 2.912 2.964 0.288 20 0 "[ . 1 . 2]" 1
242 1 23 LEU HA 1 26 LEU HG 4.800 3.800 5.800 5.914 5.872 5.941 0.141 6 0 "[ . 1 . 2]" 1
243 1 23 LEU HG 1 26 LEU MD1 4.500 3.500 5.500 5.531 5.463 5.558 0.058 11 0 "[ . 1 . 2]" 1
244 1 24 VAL HA 1 24 VAL HB 3.000 . 4.000 3.026 3.024 3.028 . 0 0 "[ . 1 . 2]" 1
245 1 24 VAL HA 1 24 VAL MG1 2.400 . 3.400 2.358 2.327 2.387 . 0 0 "[ . 1 . 2]" 1
246 1 24 VAL HA 1 24 VAL MG2 2.500 . 3.500 2.347 2.267 2.374 . 0 0 "[ . 1 . 2]" 1
247 1 24 VAL HB 1 24 VAL MG1 2.900 . 3.900 2.146 2.144 2.148 . 0 0 "[ . 1 . 2]" 1
248 1 24 VAL HB 1 25 LEU HG 3.800 2.800 4.800 3.887 3.842 3.951 . 0 0 "[ . 1 . 2]" 1
249 1 24 VAL HA 1 27 ALA MB 2.600 . 3.600 2.818 2.731 2.890 . 0 0 "[ . 1 . 2]" 1
250 1 25 LEU HA 1 25 LEU QB 3.000 . 4.000 2.500 2.494 2.508 . 0 0 "[ . 1 . 2]" 1
251 1 25 LEU HA 1 25 LEU MD1 4.000 3.000 5.000 3.755 3.741 3.766 . 0 0 "[ . 1 . 2]" 1
252 1 25 LEU HA 1 25 LEU MD2 2.900 . 3.900 2.280 2.263 2.295 . 0 0 "[ . 1 . 2]" 1
253 1 25 LEU HA 1 28 TYR QB 3.300 2.300 4.300 2.815 2.451 3.074 . 0 0 "[ . 1 . 2]" 1
254 1 25 LEU HA 1 28 TYR HD2 4.500 3.500 5.500 4.612 4.330 5.527 0.027 12 0 "[ . 1 . 2]" 1
255 1 26 LEU HA 1 26 LEU QB 3.000 . 4.000 2.347 2.337 2.357 . 0 0 "[ . 1 . 2]" 1
256 1 26 LEU HA 1 26 LEU MD1 4.000 3.000 5.000 3.321 3.278 3.373 . 0 0 "[ . 1 . 2]" 1
257 1 26 LEU HA 1 26 LEU MD2 4.600 3.600 5.600 3.539 3.519 3.554 0.081 14 0 "[ . 1 . 2]" 1
258 1 26 LEU HA 1 26 LEU HG 3.000 . 4.000 2.399 2.365 2.420 . 0 0 "[ . 1 . 2]" 1
259 1 26 LEU QB 1 26 LEU MD1 2.400 . 3.400 2.116 2.106 2.124 . 0 0 "[ . 1 . 2]" 1
260 1 26 LEU HA 1 29 PHE QB 3.000 . 4.000 2.562 2.304 3.144 . 0 0 "[ . 1 . 2]" 1
261 1 26 LEU HA 1 29 PHE HD2 3.500 2.500 4.500 3.917 2.463 4.555 0.055 3 0 "[ . 1 . 2]" 1
262 1 27 ALA HA 1 30 ILE HB 3.200 2.200 4.200 3.225 2.659 3.493 . 0 0 "[ . 1 . 2]" 1
263 1 27 ALA HA 1 30 ILE QG 4.000 3.000 5.000 3.800 3.036 4.064 . 0 0 "[ . 1 . 2]" 1
264 1 28 TYR HA 1 28 TYR QD 2.800 . 3.800 2.664 2.521 2.899 . 0 0 "[ . 1 . 2]" 1
265 1 28 TYR HA 1 32 LEU QB 4.200 3.200 5.200 4.839 4.564 5.204 0.004 12 0 "[ . 1 . 2]" 1
266 1 29 PHE HA 1 29 PHE QB 3.000 . 4.000 2.427 2.404 2.480 . 0 0 "[ . 1 . 2]" 1
267 1 26 LEU HA 1 29 PHE QD 3.200 2.200 4.200 3.702 2.462 4.257 0.057 1 0 "[ . 1 . 2]" 1
268 1 29 PHE HA 1 32 LEU QB 3.000 . 4.000 2.822 2.714 2.976 . 0 0 "[ . 1 . 2]" 1
269 1 30 ILE HA 1 30 ILE HB 3.000 . 4.000 3.032 3.028 3.034 . 0 0 "[ . 1 . 2]" 1
270 1 30 ILE HB 1 30 ILE QG 3.000 . 4.000 2.385 2.192 2.425 . 0 0 "[ . 1 . 2]" 1
271 1 32 LEU HA 1 32 LEU QB 3.000 . 4.000 2.378 2.330 2.522 . 0 0 "[ . 1 . 2]" 1
272 1 32 LEU HA 1 32 LEU HG 3.500 2.500 4.500 3.247 3.063 3.616 . 0 0 "[ . 1 . 2]" 1
273 1 32 LEU HA 1 32 LEU MD2 3.000 . 4.000 3.470 2.130 3.813 . 0 0 "[ . 1 . 2]" 1
274 1 33 LYS HA 1 33 LYS QB 3.000 . 4.000 2.388 2.372 2.406 . 0 0 "[ . 1 . 2]" 1
275 1 33 LYS HA 1 33 LYS QD 3.700 2.700 4.700 3.936 3.909 3.956 . 0 0 "[ . 1 . 2]" 1
276 1 34 HIS HA 1 34 HIS HD1 3.500 2.500 4.500 3.253 2.575 4.196 . 0 0 "[ . 1 . 2]" 1
277 1 41 GLN HA 1 41 GLN QG 4.300 3.300 5.300 3.258 3.084 3.495 0.216 1 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 34
_Distance_constraint_stats_list.Viol_count 48
_Distance_constraint_stats_list.Viol_total 11.859
_Distance_constraint_stats_list.Viol_max 0.062
_Distance_constraint_stats_list.Viol_rms 0.0046
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0009
_Distance_constraint_stats_list.Viol_average_violations_only 0.0124
_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 12 ALA 0.007 0.007 2 0 "[ . 1 . 2]"
1 13 VAL 0.014 0.010 20 0 "[ . 1 . 2]"
1 14 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 ALA 0.005 0.004 5 0 "[ . 1 . 2]"
1 16 ALA 0.164 0.040 9 0 "[ . 1 . 2]"
1 17 LEU 0.016 0.010 20 0 "[ . 1 . 2]"
1 18 ALA 0.017 0.009 5 0 "[ . 1 . 2]"
1 19 GLY 0.126 0.025 5 0 "[ . 1 . 2]"
1 20 VAL 0.156 0.040 9 0 "[ . 1 . 2]"
1 21 LEU 0.090 0.062 20 0 "[ . 1 . 2]"
1 22 ILE 0.019 0.009 5 0 "[ . 1 . 2]"
1 23 LEU 0.163 0.027 12 0 "[ . 1 . 2]"
1 24 VAL 0.013 0.007 17 0 "[ . 1 . 2]"
1 25 LEU 0.091 0.062 20 0 "[ . 1 . 2]"
1 26 LEU 0.017 0.008 5 0 "[ . 1 . 2]"
1 27 ALA 0.151 0.027 12 0 "[ . 1 . 2]"
1 28 TYR 0.013 0.007 17 0 "[ . 1 . 2]"
1 29 PHE 0.002 0.001 9 0 "[ . 1 . 2]"
1 30 ILE 0.014 0.008 5 0 "[ . 1 . 2]"
1 31 GLY 0.109 0.019 13 0 "[ . 1 . 2]"
1 32 LEU 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 12 ALA O 1 16 ALA H 2.000 . 2.300 2.186 1.923 2.307 0.007 2 0 "[ . 1 . 2]" 2
2 1 12 ALA O 1 16 ALA N 3.000 2.700 3.300 3.089 2.858 3.215 . 0 0 "[ . 1 . 2]" 2
3 1 13 VAL O 1 17 LEU H 2.000 . 2.300 2.191 2.017 2.310 0.010 20 0 "[ . 1 . 2]" 2
4 1 13 VAL O 1 17 LEU N 3.000 2.700 3.300 3.108 2.928 3.263 . 0 0 "[ . 1 . 2]" 2
5 1 14 GLY O 1 18 ALA H 2.000 . 2.300 2.119 1.884 2.291 . 0 0 "[ . 1 . 2]" 2
6 1 14 GLY O 1 18 ALA N 3.000 2.700 3.300 3.050 2.808 3.226 . 0 0 "[ . 1 . 2]" 2
7 1 15 ALA O 1 19 GLY H 2.000 . 2.300 2.155 1.928 2.304 0.004 5 0 "[ . 1 . 2]" 2
8 1 15 ALA O 1 19 GLY N 3.000 2.700 3.300 3.050 2.822 3.203 . 0 0 "[ . 1 . 2]" 2
9 1 16 ALA O 1 20 VAL H 2.000 . 2.300 2.246 2.010 2.340 0.040 9 0 "[ . 1 . 2]" 2
10 1 16 ALA O 1 20 VAL N 3.000 2.700 3.300 3.155 2.954 3.238 . 0 0 "[ . 1 . 2]" 2
11 1 17 LEU O 1 21 LEU H 2.000 . 2.300 2.117 1.857 2.301 0.001 5 0 "[ . 1 . 2]" 2
12 1 17 LEU O 1 21 LEU N 3.000 2.700 3.300 3.059 2.808 3.230 . 0 0 "[ . 1 . 2]" 2
13 1 18 ALA O 1 22 ILE H 2.000 . 2.300 2.213 2.088 2.309 0.009 5 0 "[ . 1 . 2]" 2
14 1 18 ALA O 1 22 ILE N 3.000 2.700 3.300 3.115 2.977 3.203 . 0 0 "[ . 1 . 2]" 2
15 1 19 GLY O 1 23 LEU H 2.000 . 2.300 2.217 1.930 2.325 0.025 5 0 "[ . 1 . 2]" 2
16 1 19 GLY O 1 23 LEU N 3.000 2.700 3.300 3.135 2.849 3.245 . 0 0 "[ . 1 . 2]" 2
17 1 20 VAL O 1 24 VAL H 2.000 . 2.300 2.131 2.017 2.285 . 0 0 "[ . 1 . 2]" 2
18 1 20 VAL O 1 24 VAL N 3.000 2.700 3.300 3.054 2.951 3.204 . 0 0 "[ . 1 . 2]" 2
19 1 21 LEU O 1 25 LEU H 2.000 . 2.300 2.210 2.068 2.362 0.062 20 0 "[ . 1 . 2]" 2
20 1 21 LEU O 1 25 LEU N 3.000 2.700 3.300 3.122 2.976 3.254 . 0 0 "[ . 1 . 2]" 2
21 1 22 ILE O 1 26 LEU H 2.000 . 2.300 2.198 2.118 2.303 0.003 6 0 "[ . 1 . 2]" 2
22 1 22 ILE O 1 26 LEU N 3.000 2.700 3.300 3.121 3.050 3.222 . 0 0 "[ . 1 . 2]" 2
23 1 23 LEU O 1 27 ALA H 2.000 . 2.300 2.284 2.213 2.327 0.027 12 0 "[ . 1 . 2]" 2
24 1 23 LEU O 1 27 ALA N 3.000 2.700 3.300 3.212 3.140 3.251 . 0 0 "[ . 1 . 2]" 2
25 1 24 VAL O 1 28 TYR H 2.000 . 2.300 2.194 1.952 2.307 0.007 17 0 "[ . 1 . 2]" 2
26 1 24 VAL O 1 28 TYR N 3.000 2.700 3.300 3.130 2.856 3.264 . 0 0 "[ . 1 . 2]" 2
27 1 25 LEU O 1 29 PHE H 2.000 . 2.300 2.071 1.959 2.301 0.001 9 0 "[ . 1 . 2]" 2
28 1 25 LEU O 1 29 PHE N 3.000 2.700 3.300 2.960 2.822 3.221 . 0 0 "[ . 1 . 2]" 2
29 1 26 LEU O 1 30 ILE H 2.000 . 2.300 2.190 2.064 2.308 0.008 5 0 "[ . 1 . 2]" 2
30 1 26 LEU O 1 30 ILE N 3.000 2.700 3.300 3.121 2.989 3.264 . 0 0 "[ . 1 . 2]" 2
31 1 27 ALA O 1 31 GLY H 2.000 . 2.300 2.160 1.746 2.319 0.019 13 0 "[ . 1 . 2]" 2
32 1 27 ALA O 1 31 GLY N 3.000 2.700 3.300 3.098 2.681 3.259 0.019 5 0 "[ . 1 . 2]" 2
33 1 28 TYR O 1 32 LEU H 2.000 . 2.300 1.986 1.861 2.257 . 0 0 "[ . 1 . 2]" 2
34 1 28 TYR O 1 32 LEU N 3.000 2.700 3.300 2.858 2.772 2.998 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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