NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
523462 |
2ljb   |
17928 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ljb
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 99
_Distance_constraint_stats_list.Viol_count 252
_Distance_constraint_stats_list.Viol_total 427.874
_Distance_constraint_stats_list.Viol_max 0.728
_Distance_constraint_stats_list.Viol_rms 0.0720
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0192
_Distance_constraint_stats_list.Viol_average_violations_only 0.1132
_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 8 PRO 0.092 0.041 12 0 "[ . 1 .]"
1 9 LEU 0.169 0.049 11 0 "[ . 1 .]"
1 10 VAL 0.052 0.031 14 0 "[ . 1 .]"
1 11 VAL 0.149 0.041 12 0 "[ . 1 .]"
1 12 ALA 0.243 0.049 11 0 "[ . 1 .]"
1 13 ALA 0.096 0.045 14 0 "[ . 1 .]"
1 14 SER 0.021 0.021 14 0 "[ . 1 .]"
1 15 ILE 0.101 0.031 3 0 "[ . 1 .]"
1 16 ILE 4.781 0.257 11 0 "[ . 1 .]"
1 17 GLY 0.645 0.099 3 0 "[ . 1 .]"
1 18 ILE 0.473 0.048 1 0 "[ . 1 .]"
1 19 LEU 1.610 0.112 7 0 "[ . 1 .]"
1 20 HIS 0.634 0.099 3 0 "[ . 1 .]"
1 21 PHE 1.305 0.214 6 0 "[ . 1 .]"
1 22 ILE 1.164 0.112 7 0 "[ . 1 .]"
1 23 ALA 0.034 0.023 12 0 "[ . 1 .]"
1 24 TRP 1.620 0.365 14 0 "[ . 1 .]"
1 25 THR 2.381 0.365 14 0 "[ . 1 .]"
1 26 ILE 0.440 0.119 3 0 "[ . 1 .]"
1 27 GLY 0.034 0.034 1 0 "[ . 1 .]"
1 28 HIS 1.585 0.728 13 1 "[ . 1 + .]"
1 29 LEU 4.212 0.721 3 1 "[ + . 1 .]"
1 30 ASN 0.463 0.187 10 0 "[ . 1 .]"
1 31 GLN 8.427 0.701 5 8 "[ - *+* 1 ****]"
1 32 ILE 7.780 0.400 10 0 "[ . 1 .]"
1 33 LYS 3.012 0.391 13 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 9 LEU H 1 9 LEU HA 2.800 2.500 3.100 2.837 2.812 2.857 . 0 0 "[ . 1 .]" 1
2 1 9 LEU H 1 10 VAL H 2.800 2.500 3.100 2.657 2.582 2.768 . 0 0 "[ . 1 .]" 1
3 1 9 LEU HA 1 10 VAL H 3.500 3.200 3.800 3.535 3.526 3.546 . 0 0 "[ . 1 .]" 1
4 1 10 VAL H 1 10 VAL HA 2.800 2.500 3.100 2.852 2.848 2.858 . 0 0 "[ . 1 .]" 1
5 1 10 VAL H 1 10 VAL HB 2.300 . 2.600 2.541 2.487 2.586 . 0 0 "[ . 1 .]" 1
6 1 10 VAL H 1 11 VAL H 2.800 2.500 3.100 2.575 2.533 2.604 . 0 0 "[ . 1 .]" 1
7 1 8 PRO HA 1 11 VAL H 3.500 3.200 3.800 3.248 3.159 3.393 0.041 12 0 "[ . 1 .]" 1
8 1 11 VAL H 1 11 VAL HA 2.800 2.500 3.100 2.846 2.823 2.862 . 0 0 "[ . 1 .]" 1
9 1 11 VAL H 1 11 VAL HB 2.300 . 2.600 2.505 2.461 2.636 0.036 6 0 "[ . 1 .]" 1
10 1 11 VAL H 1 12 ALA H 2.800 2.500 3.000 2.595 2.518 2.646 . 0 0 "[ . 1 .]" 1
11 1 8 PRO HA 1 12 ALA H 4.000 3.700 4.300 4.031 3.745 4.286 . 0 0 "[ . 1 .]" 1
12 1 9 LEU HA 1 12 ALA H 3.500 3.200 3.800 3.792 3.705 3.849 0.049 11 0 "[ . 1 .]" 1
13 1 11 VAL HA 1 12 ALA H 3.600 3.300 3.900 3.508 3.464 3.526 . 0 0 "[ . 1 .]" 1
14 1 12 ALA H 1 12 ALA HA 2.800 2.500 3.100 2.767 2.754 2.816 . 0 0 "[ . 1 .]" 1
15 1 10 VAL HA 1 13 ALA H 3.500 3.200 3.800 3.762 3.606 3.831 0.031 14 0 "[ . 1 .]" 1
16 1 13 ALA H 1 13 ALA HA 2.800 2.500 3.100 2.824 2.795 2.856 . 0 0 "[ . 1 .]" 1
17 1 13 ALA H 1 14 SER H 2.800 2.500 3.000 2.654 2.529 2.776 . 0 0 "[ . 1 .]" 1
18 1 11 VAL HA 1 14 SER H 3.500 3.200 3.800 3.321 3.179 3.449 0.021 14 0 "[ . 1 .]" 1
19 1 13 ALA HA 1 14 SER H 3.600 3.300 3.900 3.501 3.472 3.528 . 0 0 "[ . 1 .]" 1
20 1 14 SER H 1 14 SER HA 2.800 2.500 3.100 2.803 2.773 2.824 . 0 0 "[ . 1 .]" 1
21 1 14 SER H 1 14 SER HB3 2.500 2.200 2.800 2.521 2.352 2.570 . 0 0 "[ . 1 .]" 1
22 1 14 SER H 1 14 SER HB2 2.500 2.200 2.800 2.546 2.499 2.725 . 0 0 "[ . 1 .]" 1
23 1 12 ALA HA 1 15 ILE H 3.500 3.200 3.800 3.695 3.548 3.831 0.031 3 0 "[ . 1 .]" 1
24 1 14 SER HA 1 15 ILE H 3.500 3.200 3.800 3.532 3.504 3.572 . 0 0 "[ . 1 .]" 1
25 1 15 ILE H 1 15 ILE HA 2.800 2.500 3.100 2.769 2.753 2.794 . 0 0 "[ . 1 .]" 1
26 1 15 ILE H 1 16 ILE H 2.800 2.500 3.100 2.776 2.721 2.831 . 0 0 "[ . 1 .]" 1
27 1 13 ALA HA 1 16 ILE H 3.400 3.100 3.700 3.618 3.488 3.745 0.045 14 0 "[ . 1 .]" 1
28 1 16 ILE H 1 16 ILE HB 2.200 . 2.500 2.547 2.531 2.559 0.059 4 0 "[ . 1 .]" 1
29 1 16 ILE H 1 16 ILE HG13 2.700 2.400 3.000 2.185 2.143 2.216 0.257 11 0 "[ . 1 .]" 1
30 1 16 ILE H 1 16 ILE HG12 2.700 2.400 3.000 3.052 3.026 3.113 0.113 13 0 "[ . 1 .]" 1
31 1 16 ILE H 1 17 GLY H 2.800 2.500 3.100 2.534 2.493 2.605 0.007 4 0 "[ . 1 .]" 1
32 1 13 ALA HA 1 16 ILE MD 3.000 2.700 3.300 3.053 2.847 3.280 . 0 0 "[ . 1 .]" 1
33 1 16 ILE MG 1 20 HIS HD2 4.000 3.500 4.500 4.144 3.890 4.488 . 0 0 "[ . 1 .]" 1
34 1 16 ILE HA 1 17 GLY H 3.500 3.200 3.800 3.479 3.465 3.486 . 0 0 "[ . 1 .]" 1
35 1 16 ILE HB 1 17 GLY H 2.700 2.400 3.000 2.892 2.816 2.934 . 0 0 "[ . 1 .]" 1
36 1 17 GLY H 1 18 ILE H 2.800 2.500 3.000 2.758 2.704 2.806 . 0 0 "[ . 1 .]" 1
37 1 15 ILE HA 1 18 ILE H 3.500 3.200 3.800 3.697 3.540 3.827 0.027 12 0 "[ . 1 .]" 1
38 1 17 GLY HA2 1 18 ILE H 3.500 3.200 3.800 3.545 3.525 3.564 . 0 0 "[ . 1 .]" 1
39 1 18 ILE H 1 18 ILE HA 2.800 2.500 3.100 2.832 2.802 2.854 . 0 0 "[ . 1 .]" 1
40 1 16 ILE HA 1 19 LEU H 3.300 3.000 3.600 3.532 3.417 3.597 . 0 0 "[ . 1 .]" 1
41 1 18 ILE HA 1 19 LEU H 3.800 3.500 4.100 3.470 3.452 3.488 0.048 1 0 "[ . 1 .]" 1
42 1 19 LEU H 1 19 LEU HA 3.000 2.700 3.300 2.812 2.794 2.821 . 0 0 "[ . 1 .]" 1
43 1 19 LEU H 1 20 HIS H 2.800 2.500 3.100 2.809 2.738 2.896 . 0 0 "[ . 1 .]" 1
44 1 17 GLY HA2 1 20 HIS H 3.500 3.200 3.800 3.827 3.664 3.899 0.099 3 0 "[ . 1 .]" 1
45 1 19 LEU HA 1 20 HIS H 3.700 3.400 4.000 3.558 3.540 3.570 . 0 0 "[ . 1 .]" 1
46 1 20 HIS H 1 20 HIS HA 2.600 2.300 2.900 2.803 2.754 2.838 . 0 0 "[ . 1 .]" 1
47 1 20 HIS H 1 20 HIS QB 2.400 2.100 2.700 2.443 2.363 2.502 . 0 0 "[ . 1 .]" 1
48 1 18 ILE HA 1 21 PHE H 3.500 3.200 3.800 3.537 3.403 3.751 . 0 0 "[ . 1 .]" 1
49 1 20 HIS HA 1 21 PHE H 3.600 3.300 3.900 3.490 3.470 3.502 . 0 0 "[ . 1 .]" 1
50 1 21 PHE H 1 21 PHE HA 2.800 2.500 3.100 2.799 2.770 2.831 . 0 0 "[ . 1 .]" 1
51 1 21 PHE H 1 22 ILE H 2.800 2.500 3.100 2.851 2.745 2.928 . 0 0 "[ . 1 .]" 1
52 1 19 LEU HA 1 22 ILE H 3.400 3.100 3.700 3.778 3.718 3.812 0.112 7 0 "[ . 1 .]" 1
53 1 21 PHE HA 1 22 ILE H 3.700 3.400 4.000 3.571 3.533 3.585 . 0 0 "[ . 1 .]" 1
54 1 22 ILE H 1 22 ILE HA 2.700 2.400 3.000 2.797 2.754 2.825 . 0 0 "[ . 1 .]" 1
55 1 22 ILE H 1 23 ALA H 2.800 2.500 3.100 2.786 2.730 2.861 . 0 0 "[ . 1 .]" 1
56 1 20 HIS HA 1 23 ALA H 3.500 3.200 3.800 3.577 3.464 3.700 . 0 0 "[ . 1 .]" 1
57 1 22 ILE HA 1 23 ALA H 3.500 3.200 3.800 3.528 3.507 3.548 . 0 0 "[ . 1 .]" 1
58 1 23 ALA H 1 23 ALA HA 2.800 2.500 3.100 2.855 2.842 2.867 . 0 0 "[ . 1 .]" 1
59 1 20 HIS HA 1 23 ALA MB 3.000 2.700 3.300 2.932 2.807 3.102 . 0 0 "[ . 1 .]" 1
60 1 20 HIS QB 1 23 ALA MB 4.300 3.800 4.800 3.964 3.854 4.053 . 0 0 "[ . 1 .]" 1
61 1 21 PHE HA 1 24 TRP H 3.400 3.100 3.700 3.354 3.093 3.557 0.007 6 0 "[ . 1 .]" 1
62 1 23 ALA HA 1 24 TRP H 3.700 3.400 4.000 3.493 3.464 3.523 . 0 0 "[ . 1 .]" 1
63 1 23 ALA H 1 24 TRP H 2.800 2.500 3.100 2.520 2.477 2.595 0.023 12 0 "[ . 1 .]" 1
64 1 24 TRP H 1 24 TRP HA 2.700 2.400 3.000 2.750 2.736 2.774 . 0 0 "[ . 1 .]" 1
65 1 24 TRP H 1 24 TRP HB3 2.500 2.200 2.800 2.761 2.643 2.834 0.034 5 0 "[ . 1 .]" 1
66 1 24 TRP H 1 24 TRP HB2 2.500 2.200 2.800 2.323 2.246 2.454 . 0 0 "[ . 1 .]" 1
67 1 24 TRP H 1 25 THR H 2.800 2.500 3.100 2.831 2.749 2.927 . 0 0 "[ . 1 .]" 1
68 1 24 TRP HA 1 24 TRP HD1 3.300 2.800 3.600 3.561 3.410 3.726 0.126 14 0 "[ . 1 .]" 1
69 1 24 TRP HD1 1 25 THR MG 4.000 3.500 4.500 4.361 3.940 4.865 0.365 14 0 "[ . 1 .]" 1
70 1 21 PHE HA 1 25 THR H 4.400 4.100 4.700 4.787 4.728 4.914 0.214 6 0 "[ . 1 .]" 1
71 1 24 TRP HA 1 25 THR H 3.600 3.300 3.900 3.484 3.464 3.508 . 0 0 "[ . 1 .]" 1
72 1 23 ALA HA 1 26 ILE H 3.600 3.300 3.900 3.461 3.324 3.742 . 0 0 "[ . 1 .]" 1
73 1 25 THR HA 1 26 ILE H 3.400 3.100 3.700 3.489 3.464 3.520 . 0 0 "[ . 1 .]" 1
74 1 26 ILE H 1 26 ILE HA 2.800 2.500 3.100 2.818 2.779 2.854 . 0 0 "[ . 1 .]" 1
75 1 26 ILE H 1 26 ILE HB 2.300 . 2.600 2.496 2.303 2.652 0.052 3 0 "[ . 1 .]" 1
76 1 26 ILE H 1 27 GLY H 2.800 2.500 3.100 2.759 2.649 2.853 . 0 0 "[ . 1 .]" 1
77 1 24 TRP HA 1 27 GLY H 3.600 3.300 3.900 3.504 3.266 3.764 0.034 1 0 "[ . 1 .]" 1
78 1 26 ILE HA 1 27 GLY H 3.500 3.200 3.800 3.543 3.518 3.553 . 0 0 "[ . 1 .]" 1
79 1 27 GLY H 1 28 HIS H 2.800 2.500 3.100 2.866 2.825 2.924 . 0 0 "[ . 1 .]" 1
80 1 25 THR HA 1 28 HIS H 3.600 3.300 3.900 3.751 3.583 3.945 0.045 9 0 "[ . 1 .]" 1
81 1 28 HIS H 1 28 HIS HA 2.700 2.400 3.000 2.740 2.695 2.765 . 0 0 "[ . 1 .]" 1
82 1 28 HIS H 1 28 HIS HB3 2.400 2.100 2.700 2.797 2.656 3.428 0.728 13 1 "[ . 1 + .]" 1
83 1 28 HIS H 1 28 HIS HB2 2.400 2.100 2.700 2.307 2.178 2.438 . 0 0 "[ . 1 .]" 1
84 1 28 HIS H 1 29 LEU H 2.800 2.500 3.100 2.841 2.775 2.976 . 0 0 "[ . 1 .]" 1
85 1 26 ILE HA 1 29 LEU H 3.700 3.400 4.000 3.962 3.839 4.119 0.119 3 0 "[ . 1 .]" 1
86 1 28 HIS HA 1 29 LEU H 3.500 3.200 3.800 3.482 3.447 3.547 . 0 0 "[ . 1 .]" 1
87 1 29 LEU H 1 29 LEU HA 2.800 2.500 3.100 2.714 2.703 2.735 . 0 0 "[ . 1 .]" 1
88 1 29 LEU H 1 29 LEU HG 2.800 2.500 3.100 2.985 2.551 3.821 0.721 3 1 "[ + . 1 .]" 1
89 1 29 LEU HA 1 30 ASN H 3.800 3.500 4.100 3.561 3.523 3.587 . 0 0 "[ . 1 .]" 1
90 1 30 ASN H 1 30 ASN HA 2.800 2.500 3.100 2.765 2.726 2.846 . 0 0 "[ . 1 .]" 1
91 1 30 ASN H 1 31 GLN H 3.200 2.900 3.500 2.920 2.713 3.107 0.187 10 0 "[ . 1 .]" 1
92 1 30 ASN HA 1 31 GLN H 3.400 3.100 3.700 3.549 3.465 3.599 . 0 0 "[ . 1 .]" 1
93 1 31 GLN H 1 31 GLN HA 2.600 2.300 2.900 2.849 2.756 2.936 0.036 7 0 "[ . 1 .]" 1
94 1 31 GLN H 1 31 GLN HB3 2.500 2.200 2.800 2.958 2.596 3.461 0.661 4 5 "[ - +.* 1 **]" 1
95 1 31 GLN H 1 31 GLN HB2 2.500 2.200 2.800 2.675 2.033 3.501 0.701 5 3 "[ + 1 -* .]" 1
96 1 31 GLN HA 1 32 ILE H 3.000 2.700 3.300 3.202 2.527 3.539 0.239 13 0 "[ . 1 .]" 1
97 1 32 ILE H 1 32 ILE HA 2.800 2.500 3.100 2.685 2.283 2.968 0.217 5 0 "[ . 1 .]" 1
98 1 32 ILE H 1 33 LYS H 3.500 3.200 3.800 3.090 2.809 3.941 0.391 13 0 "[ . 1 .]" 1
99 1 29 LEU H 1 32 ILE MG 3.700 3.200 4.200 4.292 3.857 4.600 0.400 10 0 "[ . 1 .]" 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 52
_Distance_constraint_stats_list.Viol_count 301
_Distance_constraint_stats_list.Viol_total 238.514
_Distance_constraint_stats_list.Viol_max 0.375
_Distance_constraint_stats_list.Viol_rms 0.0401
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0204
_Distance_constraint_stats_list.Viol_average_violations_only 0.0528
_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 9 LEU 0.931 0.105 3 0 "[ . 1 .]"
1 11 VAL 0.634 0.074 10 0 "[ . 1 .]"
1 16 ILE 0.584 0.087 13 0 "[ . 1 .]"
1 18 ILE 0.451 0.060 7 0 "[ . 1 .]"
1 19 LEU 0.015 0.008 8 0 "[ . 1 .]"
1 21 PHE 0.398 0.101 2 0 "[ . 1 .]"
1 23 ALA 1.027 0.118 5 0 "[ . 1 .]"
1 24 TRP 1.118 0.097 10 0 "[ . 1 .]"
1 26 ILE 0.590 0.115 7 0 "[ . 1 .]"
1 28 HIS 0.484 0.095 13 0 "[ . 1 .]"
1 29 LEU 0.922 0.233 3 0 "[ . 1 .]"
1 31 GLN 1.089 0.361 14 0 "[ . 1 .]"
2 9 LEU 0.391 0.067 2 0 "[ . 1 .]"
2 11 VAL 0.931 0.105 3 0 "[ . 1 .]"
2 16 ILE 0.858 0.111 1 0 "[ . 1 .]"
2 18 ILE 0.583 0.087 13 0 "[ . 1 .]"
2 19 LEU 0.000 0.000 . 0 "[ . 1 .]"
2 21 PHE 0.016 0.008 8 0 "[ . 1 .]"
2 23 ALA 0.942 0.154 14 0 "[ . 1 .]"
2 24 TRP 1.604 0.118 5 0 "[ . 1 .]"
2 26 ILE 0.218 0.068 12 0 "[ . 1 .]"
2 28 HIS 0.355 0.115 7 0 "[ . 1 .]"
2 29 LEU 0.815 0.257 10 0 "[ . 1 .]"
2 31 GLN 0.922 0.233 3 0 "[ . 1 .]"
3 9 LEU 0.620 0.096 6 0 "[ . 1 .]"
3 11 VAL 0.391 0.067 2 0 "[ . 1 .]"
3 16 ILE 0.302 0.086 6 0 "[ . 1 .]"
3 18 ILE 0.808 0.111 1 0 "[ . 1 .]"
3 19 LEU 0.020 0.012 8 0 "[ . 1 .]"
3 21 PHE 0.050 0.043 14 0 "[ . 1 .]"
3 23 ALA 0.681 0.077 1 0 "[ . 1 .]"
3 24 TRP 1.307 0.154 14 0 "[ . 1 .]"
3 26 ILE 0.652 0.112 10 0 "[ . 1 .]"
3 28 HIS 0.161 0.068 12 0 "[ . 1 .]"
3 29 LEU 1.849 0.375 3 0 "[ . 1 .]"
3 31 GLN 0.815 0.257 10 0 "[ . 1 .]"
4 9 LEU 0.634 0.074 10 0 "[ . 1 .]"
4 11 VAL 0.620 0.096 6 0 "[ . 1 .]"
4 16 ILE 0.672 0.101 2 0 "[ . 1 .]"
4 18 ILE 0.224 0.086 6 0 "[ . 1 .]"
4 19 LEU 0.177 0.045 8 0 "[ . 1 .]"
4 21 PHE 0.098 0.051 5 0 "[ . 1 .]"
4 23 ALA 0.831 0.097 10 0 "[ . 1 .]"
4 24 TRP 1.269 0.112 10 0 "[ . 1 .]"
4 26 ILE 0.660 0.095 13 0 "[ . 1 .]"
4 28 HIS 0.142 0.098 1 0 "[ . 1 .]"
4 29 LEU 1.089 0.361 14 0 "[ . 1 .]"
4 31 GLN 1.849 0.375 3 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 9 LEU MD2 2 11 VAL HB 3.500 3.000 4.000 4.057 3.987 4.105 0.105 3 0 "[ . 1 .]" 2
2 2 9 LEU MD2 3 11 VAL HB 3.500 3.000 4.000 4.013 3.922 4.067 0.067 2 0 "[ . 1 .]" 2
3 3 9 LEU MD2 4 11 VAL HB 3.500 3.000 4.000 3.824 3.144 4.096 0.096 6 0 "[ . 1 .]" 2
4 1 11 VAL HB 4 9 LEU MD2 3.500 3.000 4.000 4.036 3.976 4.074 0.074 10 0 "[ . 1 .]" 2
5 1 11 VAL MG1 4 9 LEU HG 3.500 3.000 4.000 3.455 2.979 4.045 0.045 14 0 "[ . 1 .]" 2
6 3 9 LEU HG 4 11 VAL MG1 3.500 3.000 4.000 3.606 3.040 4.094 0.094 10 0 "[ . 1 .]" 2
7 2 9 LEU HG 3 11 VAL MG1 3.500 3.000 4.000 3.483 3.004 3.987 . 0 0 "[ . 1 .]" 2
8 1 9 LEU HG 2 11 VAL MG1 3.500 3.000 4.000 3.662 3.204 4.052 0.052 12 0 "[ . 1 .]" 2
9 1 16 ILE MD 2 18 ILE H 3.500 3.000 4.000 3.911 3.112 4.066 0.066 1 0 "[ . 1 .]" 2
10 2 16 ILE MD 3 18 ILE H 3.500 3.000 4.000 3.124 2.975 4.011 0.025 1 0 "[ . 1 .]" 2
11 3 16 ILE MD 4 18 ILE H 3.500 3.000 4.000 3.736 3.239 3.989 . 0 0 "[ . 1 .]" 2
12 1 18 ILE H 4 16 ILE MD 3.500 3.000 4.000 3.883 3.476 4.028 0.028 5 0 "[ . 1 .]" 2
13 1 16 ILE MD 2 21 PHE QB 4.000 3.500 4.500 4.253 3.699 4.501 0.001 4 0 "[ . 1 .]" 2
14 2 16 ILE MD 3 21 PHE QB 4.000 3.500 4.500 4.350 4.073 4.543 0.043 14 0 "[ . 1 .]" 2
15 3 16 ILE MD 4 21 PHE QB 4.000 3.500 4.500 4.249 3.610 4.551 0.051 5 0 "[ . 1 .]" 2
16 1 21 PHE QB 4 16 ILE MD 4.000 3.500 4.500 4.337 3.849 4.601 0.101 2 0 "[ . 1 .]" 2
17 1 18 ILE MG 4 16 ILE MD 3.000 2.500 3.500 3.454 2.483 3.560 0.060 7 0 "[ . 1 .]" 2
18 3 16 ILE MD 4 18 ILE MG 3.000 2.500 3.500 2.658 2.455 3.586 0.086 6 0 "[ . 1 .]" 2
19 2 16 ILE MD 3 18 ILE MG 3.000 2.500 3.500 3.480 2.503 3.611 0.111 1 0 "[ . 1 .]" 2
20 1 16 ILE MD 2 18 ILE MG 3.000 2.500 3.500 2.982 2.472 3.587 0.087 13 0 "[ . 1 .]" 2
21 1 19 LEU QD 2 21 PHE QD 3.000 2.500 3.500 2.843 2.492 3.231 0.008 8 0 "[ . 1 .]" 2
22 2 19 LEU QD 3 21 PHE QD 3.000 2.500 3.500 3.080 2.686 3.472 . 0 0 "[ . 1 .]" 2
23 3 19 LEU QD 4 21 PHE QD 3.000 2.500 3.500 3.089 2.492 3.512 0.012 8 0 "[ . 1 .]" 2
24 1 21 PHE QD 4 19 LEU QD 3.000 2.500 3.500 2.672 2.455 3.512 0.045 8 0 "[ . 1 .]" 2
25 1 23 ALA H 2 24 TRP HH2 4.500 4.000 5.000 5.066 4.964 5.118 0.118 5 0 "[ . 1 .]" 2
26 2 23 ALA H 3 24 TRP HH2 4.500 4.000 5.000 5.061 4.973 5.154 0.154 14 0 "[ . 1 .]" 2
27 3 23 ALA H 4 24 TRP HH2 4.500 4.000 5.000 5.045 5.019 5.077 0.077 1 0 "[ . 1 .]" 2
28 1 24 TRP HH2 4 23 ALA H 4.500 4.000 5.000 5.054 4.985 5.097 0.097 10 0 "[ . 1 .]" 2
29 1 23 ALA MB 2 24 TRP HH2 3.500 3.000 4.000 3.463 3.337 3.627 . 0 0 "[ . 1 .]" 2
30 2 23 ALA MB 3 24 TRP HH2 3.500 3.000 4.000 3.257 3.130 3.465 . 0 0 "[ . 1 .]" 2
31 3 23 ALA MB 4 24 TRP HH2 3.500 3.000 4.000 3.455 3.346 3.647 . 0 0 "[ . 1 .]" 2
32 1 24 TRP HH2 4 23 ALA MB 3.500 3.000 4.000 3.396 3.201 3.733 . 0 0 "[ . 1 .]" 2
33 1 24 TRP H 2 24 TRP HH2 3.500 3.000 4.000 3.139 3.044 3.374 . 0 0 "[ . 1 .]" 2
34 2 24 TRP H 3 24 TRP HH2 3.500 3.000 4.000 3.192 3.034 3.647 . 0 0 "[ . 1 .]" 2
35 3 24 TRP H 4 24 TRP HH2 3.500 3.000 4.000 3.127 3.042 3.246 . 0 0 "[ . 1 .]" 2
36 1 24 TRP HH2 4 24 TRP H 3.500 3.000 4.000 3.300 3.023 3.688 . 0 0 "[ . 1 .]" 2
37 1 24 TRP HZ2 4 24 TRP QB 3.500 3.000 4.000 3.690 3.283 4.036 0.036 13 0 "[ . 1 .]" 2
38 3 24 TRP QB 4 24 TRP HZ2 3.500 3.000 4.000 3.903 3.793 4.012 0.012 15 0 "[ . 1 .]" 2
39 2 24 TRP QB 3 24 TRP HZ2 3.500 3.000 4.000 3.967 3.708 4.057 0.057 11 0 "[ . 1 .]" 2
40 1 24 TRP QB 2 24 TRP HZ2 3.500 3.000 4.000 3.862 3.673 4.023 0.023 1 0 "[ . 1 .]" 2
41 1 24 TRP HE1 4 26 ILE HB 4.000 3.500 4.500 4.457 4.209 4.550 0.050 14 0 "[ . 1 .]" 2
42 3 26 ILE HB 4 24 TRP HE1 4.000 3.500 4.500 4.523 4.375 4.612 0.112 10 0 "[ . 1 .]" 2
43 2 26 ILE HB 3 24 TRP HE1 4.000 3.500 4.500 4.369 4.057 4.556 0.056 15 0 "[ . 1 .]" 2
44 1 26 ILE HB 2 24 TRP HE1 4.000 3.500 4.500 4.426 4.057 4.609 0.109 1 0 "[ . 1 .]" 2
45 1 26 ILE MG 2 28 HIS HD2 3.000 2.500 3.500 3.406 2.991 3.615 0.115 7 0 "[ . 1 .]" 2
46 2 26 ILE MG 3 28 HIS HD2 3.000 2.500 3.500 3.343 3.083 3.568 0.068 12 0 "[ . 1 .]" 2
47 3 26 ILE MG 4 28 HIS HD2 3.000 2.500 3.500 3.317 2.948 3.598 0.098 1 0 "[ . 1 .]" 2
48 1 28 HIS HD2 4 26 ILE MG 3.000 2.500 3.500 3.486 3.274 3.595 0.095 13 0 "[ . 1 .]" 2
49 1 29 LEU MD2 2 31 GLN H 3.500 3.000 4.000 4.044 3.889 4.233 0.233 3 0 "[ . 1 .]" 2
50 2 29 LEU MD2 3 31 GLN H 3.500 3.000 4.000 4.007 3.677 4.257 0.257 10 0 "[ . 1 .]" 2
51 3 29 LEU MD2 4 31 GLN H 3.500 3.000 4.000 4.105 3.865 4.375 0.375 3 0 "[ . 1 .]" 2
52 1 31 GLN H 4 29 LEU MD2 3.500 3.000 4.000 4.048 3.904 4.361 0.361 14 0 "[ . 1 .]" 2
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