NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
531300 |
2lnq   |
18175 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lnq
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 117
_Distance_constraint_stats_list.Viol_count 189
_Distance_constraint_stats_list.Viol_total 298.748
_Distance_constraint_stats_list.Viol_max 0.497
_Distance_constraint_stats_list.Viol_rms 0.0770
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0255
_Distance_constraint_stats_list.Viol_average_violations_only 0.1581
_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 16 LYS 0.031 0.031 5 0 "[ . 1]"
1 19 PHE 0.837 0.147 6 0 "[ . 1]"
1 21 ALA 1.104 0.190 8 0 "[ . 1]"
1 28 LYS 0.000 0.000 . 0 "[ . 1]"
1 30 ALA 0.123 0.059 7 0 "[ . 1]"
1 32 ILE 1.754 0.190 8 0 "[ . 1]"
1 34 LEU 0.188 0.147 6 0 "[ . 1]"
1 38 GLY 0.065 0.036 6 0 "[ . 1]"
1 40 VAL 0.000 0.000 . 0 "[ . 1]"
2 16 LYS 0.000 0.000 . 0 "[ . 1]"
2 19 PHE 1.018 0.384 10 0 "[ . 1]"
2 21 ALA 2.159 0.374 5 0 "[ . 1]"
2 22 GLU 0.031 0.031 5 0 "[ . 1]"
2 28 LYS 0.000 0.000 . 0 "[ . 1]"
2 30 ALA 0.065 0.036 6 0 "[ . 1]"
2 32 ILE 2.221 0.374 5 0 "[ . 1]"
2 34 LEU 0.955 0.384 10 0 "[ . 1]"
2 38 GLY 0.123 0.059 7 0 "[ . 1]"
2 40 VAL 0.000 0.000 . 0 "[ . 1]"
3 16 LYS 0.000 0.000 . 0 "[ . 1]"
3 19 PHE 2.347 0.497 7 0 "[ . 1]"
3 21 ALA 2.594 0.444 7 0 "[ . 1]"
3 22 GLU 0.000 0.000 . 0 "[ . 1]"
3 28 LYS 0.027 0.015 5 0 "[ . 1]"
3 30 ALA 0.116 0.072 1 0 "[ . 1]"
3 32 ILE 2.771 0.444 7 0 "[ . 1]"
3 34 LEU 2.171 0.497 7 0 "[ . 1]"
3 38 GLY 0.046 0.042 10 0 "[ . 1]"
3 40 VAL 0.067 0.030 6 0 "[ . 1]"
4 16 LYS 0.006 0.006 5 0 "[ . 1]"
4 19 PHE 1.115 0.354 1 0 "[ . 1]"
4 21 ALA 2.804 0.412 9 0 "[ . 1]"
4 22 GLU 0.000 0.000 . 0 "[ . 1]"
4 28 LYS 0.067 0.030 6 0 "[ . 1]"
4 30 ALA 0.046 0.042 10 0 "[ . 1]"
4 32 ILE 2.804 0.412 9 0 "[ . 1]"
4 34 LEU 1.115 0.354 1 0 "[ . 1]"
4 38 GLY 0.116 0.072 1 0 "[ . 1]"
4 40 VAL 0.027 0.015 5 0 "[ . 1]"
5 16 LYS 0.000 0.000 . 0 "[ . 1]"
5 19 PHE 1.779 0.375 8 0 "[ . 1]"
5 21 ALA 2.773 0.446 10 0 "[ . 1]"
5 22 GLU 0.006 0.006 5 0 "[ . 1]"
5 28 LYS 0.011 0.007 4 0 "[ . 1]"
5 30 ALA 0.052 0.045 8 0 "[ . 1]"
5 32 ILE 2.773 0.446 10 0 "[ . 1]"
5 34 LEU 1.779 0.375 8 0 "[ . 1]"
5 38 GLY 0.126 0.077 1 0 "[ . 1]"
5 40 VAL 0.076 0.068 10 0 "[ . 1]"
6 16 LYS 0.025 0.025 2 0 "[ . 1]"
6 19 PHE 1.515 0.413 5 0 "[ . 1]"
6 21 ALA 2.842 0.469 10 0 "[ . 1]"
6 22 GLU 0.000 0.000 . 0 "[ . 1]"
6 28 LYS 0.076 0.068 10 0 "[ . 1]"
6 30 ALA 0.126 0.077 1 0 "[ . 1]"
6 32 ILE 2.842 0.469 10 0 "[ . 1]"
6 34 LEU 1.515 0.413 5 0 "[ . 1]"
6 38 GLY 0.052 0.045 8 0 "[ . 1]"
6 40 VAL 0.011 0.007 4 0 "[ . 1]"
7 16 LYS 0.000 0.000 . 0 "[ . 1]"
7 19 PHE 2.369 0.417 2 0 "[ . 1]"
7 21 ALA 1.804 0.249 9 0 "[ . 1]"
7 22 GLU 0.025 0.025 2 0 "[ . 1]"
7 28 LYS 0.021 0.021 7 0 "[ . 1]"
7 30 ALA 0.090 0.057 1 0 "[ . 1]"
7 32 ILE 1.804 0.249 9 0 "[ . 1]"
7 34 LEU 2.369 0.417 2 0 "[ . 1]"
7 38 GLY 0.010 0.010 9 0 "[ . 1]"
7 40 VAL 0.000 0.000 . 0 "[ . 1]"
8 19 PHE 0.628 0.153 1 0 "[ . 1]"
8 21 ALA 1.295 0.287 7 0 "[ . 1]"
8 22 GLU 0.000 0.000 . 0 "[ . 1]"
8 28 LYS 0.000 0.000 . 0 "[ . 1]"
8 30 ALA 0.010 0.010 9 0 "[ . 1]"
8 32 ILE 1.901 0.287 7 0 "[ . 1]"
8 34 LEU 0.022 0.022 8 0 "[ . 1]"
8 38 GLY 0.090 0.057 1 0 "[ . 1]"
8 40 VAL 0.021 0.021 7 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 19 PHE CZ 1 32 ILE CD1 5.500 3.000 7.000 6.308 4.503 7.121 0.121 4 0 "[ . 1]" 1
2 1 21 ALA CA 1 32 ILE CD1 5.500 3.000 7.000 6.306 5.732 7.095 0.095 10 0 "[ . 1]" 1
3 1 21 ALA CB 1 32 ILE CD1 5.500 3.000 7.000 5.414 4.325 5.921 . 0 0 "[ . 1]" 1
4 1 19 PHE CZ 1 32 ILE CG2 5.500 3.000 7.000 6.485 5.968 7.133 0.133 5 0 "[ . 1]" 1
5 1 32 ILE CG2 1 34 LEU CA 5.500 3.000 9.000 8.043 6.132 8.673 . 0 0 "[ . 1]" 1
6 1 32 ILE CG2 1 34 LEU CB 5.500 3.000 9.000 7.821 5.801 8.464 . 0 0 "[ . 1]" 1
7 1 19 PHE CZ 1 34 LEU CG 4.000 3.000 6.000 5.700 5.008 6.147 0.147 6 0 "[ . 1]" 1
8 1 21 ALA CA 1 32 ILE CG1 5.500 3.000 7.000 7.077 6.759 7.190 0.190 8 0 "[ . 1]" 1
9 2 19 PHE CZ 2 32 ILE CD1 5.500 3.000 7.000 4.734 3.607 6.737 . 0 0 "[ . 1]" 1
10 2 21 ALA CA 2 32 ILE CD1 5.500 3.000 7.000 6.544 5.966 6.814 . 0 0 "[ . 1]" 1
11 2 21 ALA CB 2 32 ILE CD1 5.500 3.000 7.000 5.253 4.530 5.581 . 0 0 "[ . 1]" 1
12 2 19 PHE CZ 2 32 ILE CG2 5.500 3.000 7.000 3.889 2.972 7.035 0.035 1 0 "[ . 1]" 1
13 2 32 ILE CG2 2 34 LEU CA 5.500 3.000 9.000 6.575 6.099 8.578 . 0 0 "[ . 1]" 1
14 2 32 ILE CG2 2 34 LEU CB 5.500 3.000 9.000 6.262 5.755 8.419 . 0 0 "[ . 1]" 1
15 2 19 PHE CZ 2 34 LEU CG 4.000 3.000 6.000 5.914 4.570 6.384 0.384 10 0 "[ . 1]" 1
16 2 21 ALA CA 2 32 ILE CG1 5.500 3.000 7.000 7.216 7.079 7.374 0.374 5 0 "[ . 1]" 1
17 3 19 PHE CZ 3 32 ILE CD1 5.500 3.000 7.000 4.820 3.615 7.176 0.176 1 0 "[ . 1]" 1
18 3 21 ALA CA 3 32 ILE CD1 5.500 3.000 7.000 6.387 5.690 6.828 . 0 0 "[ . 1]" 1
19 3 21 ALA CB 3 32 ILE CD1 5.500 3.000 7.000 5.233 4.565 5.629 . 0 0 "[ . 1]" 1
20 3 19 PHE CZ 3 32 ILE CG2 5.500 3.000 7.000 4.364 3.443 5.821 . 0 0 "[ . 1]" 1
21 3 32 ILE CG2 3 34 LEU CA 5.500 3.000 9.000 6.630 6.068 8.612 . 0 0 "[ . 1]" 1
22 3 32 ILE CG2 3 34 LEU CB 5.500 3.000 9.000 6.319 5.738 8.403 . 0 0 "[ . 1]" 1
23 3 19 PHE CZ 3 34 LEU CG 4.000 3.000 6.000 6.021 4.044 6.497 0.497 7 0 "[ . 1]" 1
24 3 21 ALA CA 3 32 ILE CG1 5.500 3.000 7.000 7.259 7.039 7.444 0.444 7 0 "[ . 1]" 1
25 4 19 PHE CZ 4 32 ILE CD1 5.500 3.000 7.000 4.704 3.719 5.335 . 0 0 "[ . 1]" 1
26 4 21 ALA CA 4 32 ILE CD1 5.500 3.000 7.000 6.542 5.892 6.821 . 0 0 "[ . 1]" 1
27 4 21 ALA CB 4 32 ILE CD1 5.500 3.000 7.000 5.290 4.444 5.520 . 0 0 "[ . 1]" 1
28 4 19 PHE CZ 4 32 ILE CG2 5.500 3.000 7.000 3.860 3.227 5.797 . 0 0 "[ . 1]" 1
29 4 32 ILE CG2 4 34 LEU CA 5.500 3.000 9.000 6.386 6.099 8.447 . 0 0 "[ . 1]" 1
30 4 32 ILE CG2 4 34 LEU CB 5.500 3.000 9.000 6.074 5.766 8.261 . 0 0 "[ . 1]" 1
31 4 19 PHE CZ 4 34 LEU CG 4.000 3.000 6.000 5.977 5.411 6.354 0.354 1 0 "[ . 1]" 1
32 4 21 ALA CA 4 32 ILE CG1 5.500 3.000 7.000 7.280 7.130 7.412 0.412 9 0 "[ . 1]" 1
33 5 19 PHE CZ 5 32 ILE CD1 5.500 3.000 7.000 4.115 3.170 5.244 . 0 0 "[ . 1]" 1
34 5 21 ALA CA 5 32 ILE CD1 5.500 3.000 7.000 6.354 5.756 7.316 0.316 8 0 "[ . 1]" 1
35 5 21 ALA CB 5 32 ILE CD1 5.500 3.000 7.000 5.080 4.290 6.337 . 0 0 "[ . 1]" 1
36 5 19 PHE CZ 5 32 ILE CG2 5.500 3.000 7.000 4.802 3.109 6.065 . 0 0 "[ . 1]" 1
37 5 32 ILE CG2 5 34 LEU CA 5.500 3.000 9.000 7.549 6.054 8.658 . 0 0 "[ . 1]" 1
38 5 32 ILE CG2 5 34 LEU CB 5.500 3.000 9.000 7.297 5.720 8.464 . 0 0 "[ . 1]" 1
39 5 19 PHE CZ 5 34 LEU CG 4.000 3.000 6.000 6.145 5.726 6.375 0.375 8 0 "[ . 1]" 1
40 5 21 ALA CA 5 32 ILE CG1 5.500 3.000 7.000 7.237 7.009 7.446 0.446 10 0 "[ . 1]" 1
41 6 19 PHE CZ 6 32 ILE CD1 5.500 3.000 7.000 4.421 3.256 5.011 . 0 0 "[ . 1]" 1
42 6 21 ALA CA 6 32 ILE CD1 5.500 3.000 7.000 6.334 5.690 7.225 0.225 5 0 "[ . 1]" 1
43 6 21 ALA CB 6 32 ILE CD1 5.500 3.000 7.000 5.224 4.495 6.159 . 0 0 "[ . 1]" 1
44 6 19 PHE CZ 6 32 ILE CG2 5.500 3.000 7.000 4.294 3.494 5.913 . 0 0 "[ . 1]" 1
45 6 32 ILE CG2 6 34 LEU CA 5.500 3.000 9.000 6.868 6.087 8.625 . 0 0 "[ . 1]" 1
46 6 32 ILE CG2 6 34 LEU CB 5.500 3.000 9.000 6.576 5.751 8.427 . 0 0 "[ . 1]" 1
47 6 19 PHE CZ 6 34 LEU CG 4.000 3.000 6.000 6.149 5.978 6.413 0.413 5 0 "[ . 1]" 1
48 6 21 ALA CA 6 32 ILE CG1 5.500 3.000 7.000 7.262 7.151 7.469 0.469 10 0 "[ . 1]" 1
49 7 19 PHE CZ 7 32 ILE CD1 5.500 3.000 7.000 4.694 3.031 5.982 . 0 0 "[ . 1]" 1
50 7 21 ALA CA 7 32 ILE CD1 5.500 3.000 7.000 6.727 6.511 7.177 0.177 4 0 "[ . 1]" 1
51 7 21 ALA CB 7 32 ILE CD1 5.500 3.000 7.000 5.362 5.206 6.011 . 0 0 "[ . 1]" 1
52 7 19 PHE CZ 7 32 ILE CG2 5.500 3.000 7.000 3.925 3.054 5.323 . 0 0 "[ . 1]" 1
53 7 32 ILE CG2 7 34 LEU CA 5.500 3.000 9.000 6.443 6.121 8.637 . 0 0 "[ . 1]" 1
54 7 32 ILE CG2 7 34 LEU CB 5.500 3.000 9.000 6.138 5.768 8.466 . 0 0 "[ . 1]" 1
55 7 19 PHE CZ 7 34 LEU CG 4.000 3.000 6.000 6.187 5.504 6.417 0.417 2 0 "[ . 1]" 1
56 7 21 ALA CA 7 32 ILE CG1 5.500 3.000 7.000 7.160 6.972 7.249 0.249 9 0 "[ . 1]" 1
57 8 19 PHE CZ 8 32 ILE CD1 5.500 3.000 7.000 5.363 4.307 7.153 0.153 1 0 "[ . 1]" 1
58 8 21 ALA CA 8 32 ILE CD1 5.500 3.000 7.000 6.327 5.685 7.133 0.133 4 0 "[ . 1]" 1
59 8 21 ALA CB 8 32 ILE CD1 5.500 3.000 7.000 5.326 4.623 5.946 . 0 0 "[ . 1]" 1
60 8 19 PHE CZ 8 32 ILE CG2 5.500 3.000 7.000 6.778 6.152 7.138 0.138 6 0 "[ . 1]" 1
61 8 32 ILE CG2 8 34 LEU CA 5.500 3.000 9.000 8.461 7.982 8.664 . 0 0 "[ . 1]" 1
62 8 32 ILE CG2 8 34 LEU CB 5.500 3.000 9.000 8.249 7.757 8.438 . 0 0 "[ . 1]" 1
63 8 19 PHE CZ 8 34 LEU CG 4.000 3.000 6.000 5.705 4.998 6.022 0.022 8 0 "[ . 1]" 1
64 8 21 ALA CA 8 32 ILE CG1 5.500 3.000 7.000 7.107 6.941 7.287 0.287 7 0 "[ . 1]" 1
65 1 30 ALA CB 2 38 GLY CA 5.500 3.000 7.000 6.770 6.313 7.059 0.059 7 0 "[ . 1]" 1
66 1 38 GLY CA 2 30 ALA CB 5.500 3.000 7.000 6.930 6.566 7.036 0.036 6 0 "[ . 1]" 1
67 3 30 ALA CB 4 38 GLY CA 5.500 3.000 7.000 6.913 6.501 7.072 0.072 1 0 "[ . 1]" 1
68 3 38 GLY CA 4 30 ALA CB 5.500 3.000 7.000 6.850 6.557 7.042 0.042 10 0 "[ . 1]" 1
69 5 30 ALA CB 6 38 GLY CA 5.500 3.000 7.000 6.868 6.562 7.045 0.045 8 0 "[ . 1]" 1
70 5 38 GLY CA 6 30 ALA CB 5.500 3.000 7.000 6.743 5.103 7.077 0.077 1 0 "[ . 1]" 1
71 7 30 ALA CB 8 38 GLY CA 5.500 3.000 7.000 6.873 6.477 7.057 0.057 1 0 "[ . 1]" 1
72 7 38 GLY CA 8 30 ALA CB 5.500 3.000 7.000 6.560 5.377 7.010 0.010 9 0 "[ . 1]" 1
73 1 28 LYS C 2 40 VAL CG1 5.500 3.000 7.000 6.092 4.218 6.913 . 0 0 "[ . 1]" 1
74 1 40 VAL CG1 2 28 LYS C 5.500 3.000 7.000 6.538 5.357 6.965 . 0 0 "[ . 1]" 1
75 3 28 LYS C 4 40 VAL CG1 5.500 3.000 7.000 6.287 5.142 7.008 0.008 7 0 "[ . 1]" 1
76 3 40 VAL CG1 4 28 LYS C 5.500 3.000 7.000 6.373 5.169 7.026 0.026 10 0 "[ . 1]" 1
77 5 28 LYS C 6 40 VAL CG1 5.500 3.000 7.000 5.846 4.349 6.884 . 0 0 "[ . 1]" 1
78 5 40 VAL CG1 6 28 LYS C 5.500 3.000 7.000 6.038 3.979 7.068 0.068 10 0 "[ . 1]" 1
79 7 28 LYS C 8 40 VAL CG1 5.500 3.000 7.000 6.055 4.987 7.021 0.021 7 0 "[ . 1]" 1
80 7 40 VAL CG1 8 28 LYS C 5.500 3.000 7.000 5.719 4.424 6.952 . 0 0 "[ . 1]" 1
81 1 28 LYS CE 2 40 VAL CG1 5.500 3.000 7.000 5.410 4.378 6.285 . 0 0 "[ . 1]" 1
82 1 40 VAL CG1 2 28 LYS CE 5.500 3.000 7.000 5.580 4.428 6.954 . 0 0 "[ . 1]" 1
83 3 28 LYS CE 4 40 VAL CG1 5.500 3.000 7.000 5.425 4.897 5.993 . 0 0 "[ . 1]" 1
84 3 40 VAL CG1 4 28 LYS CE 5.500 3.000 7.000 5.873 4.433 6.676 . 0 0 "[ . 1]" 1
85 5 28 LYS CE 6 40 VAL CG1 5.500 3.000 7.000 5.575 4.282 6.658 . 0 0 "[ . 1]" 1
86 5 40 VAL CG1 6 28 LYS CE 5.500 3.000 7.000 5.050 3.744 6.989 . 0 0 "[ . 1]" 1
87 7 28 LYS CE 8 40 VAL CG1 5.500 3.000 7.000 5.664 5.255 6.546 . 0 0 "[ . 1]" 1
88 7 40 VAL CG1 8 28 LYS CE 5.500 3.000 7.000 5.456 4.454 6.658 . 0 0 "[ . 1]" 1
89 1 28 LYS CE 2 40 VAL CB 5.500 3.000 7.000 5.916 3.986 6.998 . 0 0 "[ . 1]" 1
90 1 40 VAL CB 2 28 LYS CE 5.500 3.000 7.000 5.951 4.948 6.982 . 0 0 "[ . 1]" 1
91 3 28 LYS CE 4 40 VAL CB 5.500 3.000 7.000 6.003 4.995 7.015 0.015 5 0 "[ . 1]" 1
92 3 40 VAL CB 4 28 LYS CE 5.500 3.000 7.000 6.560 5.822 7.030 0.030 6 0 "[ . 1]" 1
93 5 28 LYS CE 6 40 VAL CB 5.500 3.000 7.000 6.459 5.448 7.007 0.007 4 0 "[ . 1]" 1
94 5 40 VAL CB 6 28 LYS CE 5.500 3.000 7.000 5.832 4.412 6.782 . 0 0 "[ . 1]" 1
95 7 28 LYS CE 8 40 VAL CB 5.500 3.000 7.000 6.241 5.710 6.946 . 0 0 "[ . 1]" 1
96 7 40 VAL CB 8 28 LYS CE 5.500 3.000 7.000 6.151 5.024 6.927 . 0 0 "[ . 1]" 1
97 1 16 LYS CE 2 22 GLU CD 5.500 3.000 7.000 5.994 4.579 7.031 0.031 5 0 "[ . 1]" 1
98 1 16 LYS CD 2 22 GLU CD 5.500 3.000 7.000 5.275 4.483 6.748 . 0 0 "[ . 1]" 1
99 1 16 LYS CG 2 22 GLU CD 5.500 3.000 7.000 5.842 5.053 6.585 . 0 0 "[ . 1]" 1
100 2 16 LYS CE 3 22 GLU CD 5.500 3.000 7.000 5.253 4.019 6.446 . 0 0 "[ . 1]" 1
101 2 16 LYS CD 3 22 GLU CD 5.500 3.000 7.000 5.436 4.185 6.435 . 0 0 "[ . 1]" 1
102 2 16 LYS CG 3 22 GLU CD 5.500 3.000 7.000 5.564 4.669 6.817 . 0 0 "[ . 1]" 1
103 3 16 LYS CE 4 22 GLU CD 5.500 3.000 7.000 5.479 4.451 6.866 . 0 0 "[ . 1]" 1
104 3 16 LYS CD 4 22 GLU CD 5.500 3.000 7.000 5.345 4.503 5.854 . 0 0 "[ . 1]" 1
105 3 16 LYS CG 4 22 GLU CD 5.500 3.000 7.000 5.906 5.041 6.545 . 0 0 "[ . 1]" 1
106 4 16 LYS CE 5 22 GLU CD 5.500 3.000 7.000 5.674 5.212 6.717 . 0 0 "[ . 1]" 1
107 4 16 LYS CD 5 22 GLU CD 5.500 3.000 7.000 5.649 4.131 6.240 . 0 0 "[ . 1]" 1
108 4 16 LYS CG 5 22 GLU CD 5.500 3.000 7.000 6.043 5.094 7.006 0.006 5 0 "[ . 1]" 1
109 5 16 LYS CE 6 22 GLU CD 5.500 3.000 7.000 6.146 4.314 6.876 . 0 0 "[ . 1]" 1
110 5 16 LYS CD 6 22 GLU CD 5.500 3.000 7.000 5.447 4.057 6.197 . 0 0 "[ . 1]" 1
111 5 16 LYS CG 6 22 GLU CD 5.500 3.000 7.000 5.787 4.207 6.539 . 0 0 "[ . 1]" 1
112 6 16 LYS CE 7 22 GLU CD 5.500 3.000 7.000 5.255 4.342 6.494 . 0 0 "[ . 1]" 1
113 6 16 LYS CD 7 22 GLU CD 5.500 3.000 7.000 5.288 4.135 6.717 . 0 0 "[ . 1]" 1
114 6 16 LYS CG 7 22 GLU CD 5.500 3.000 7.000 5.722 4.685 7.025 0.025 2 0 "[ . 1]" 1
115 7 16 LYS CE 8 22 GLU CD 5.500 3.000 7.000 5.275 3.710 6.644 . 0 0 "[ . 1]" 1
116 7 16 LYS CD 8 22 GLU CD 5.500 3.000 7.000 5.075 4.190 6.119 . 0 0 "[ . 1]" 1
117 7 16 LYS CG 8 22 GLU CD 5.500 3.000 7.000 5.023 3.886 5.837 . 0 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 35
_Distance_constraint_stats_list.Viol_count 136
_Distance_constraint_stats_list.Viol_total 200.119
_Distance_constraint_stats_list.Viol_max 0.482
_Distance_constraint_stats_list.Viol_rms 0.1025
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0572
_Distance_constraint_stats_list.Viol_average_violations_only 0.1471
_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 17 LEU 0.388 0.205 1 0 "[ . 1]"
1 21 ALA 0.262 0.113 1 0 "[ . 1]"
1 30 ALA 0.062 0.035 7 0 "[ . 1]"
1 33 GLY 0.316 0.172 5 0 "[ . 1]"
1 36 VAL 0.000 0.000 . 0 "[ . 1]"
2 17 LEU 1.742 0.234 10 0 "[ . 1]"
2 19 PHE 0.246 0.225 10 0 "[ . 1]"
2 21 ALA 2.941 0.482 1 0 "[ . 1]"
2 30 ALA 0.079 0.079 1 0 "[ . 1]"
2 33 GLY 0.316 0.172 5 0 "[ . 1]"
2 36 VAL 0.079 0.035 7 0 "[ . 1]"
3 17 LEU 2.827 0.482 1 0 "[ . 1]"
3 19 PHE 0.246 0.225 10 0 "[ . 1]"
3 21 ALA 1.611 0.234 10 0 "[ . 1]"
3 30 ALA 0.050 0.033 9 0 "[ . 1]"
3 33 GLY 0.093 0.093 10 0 "[ . 1]"
3 36 VAL 0.126 0.079 1 0 "[ . 1]"
4 17 LEU 2.291 0.337 5 0 "[ . 1]"
4 19 PHE 0.000 0.000 . 0 "[ . 1]"
4 21 ALA 3.424 0.426 7 0 "[ . 1]"
4 30 ALA 0.291 0.123 6 0 "[ . 1]"
4 33 GLY 0.093 0.093 10 0 "[ . 1]"
4 36 VAL 0.389 0.098 8 0 "[ . 1]"
5 17 LEU 3.251 0.426 7 0 "[ . 1]"
5 19 PHE 0.000 0.000 . 0 "[ . 1]"
5 21 ALA 2.313 0.337 5 0 "[ . 1]"
5 30 ALA 0.378 0.098 8 0 "[ . 1]"
5 33 GLY 0.467 0.098 4 0 "[ . 1]"
5 36 VAL 0.244 0.123 6 0 "[ . 1]"
6 17 LEU 2.582 0.402 5 0 "[ . 1]"
6 19 PHE 0.815 0.275 9 0 "[ . 1]"
6 21 ALA 2.695 0.478 7 0 "[ . 1]"
6 30 ALA 0.157 0.105 4 0 "[ . 1]"
6 33 GLY 0.467 0.098 4 0 "[ . 1]"
6 36 VAL 0.059 0.033 1 0 "[ . 1]"
7 17 LEU 2.674 0.478 7 0 "[ . 1]"
7 19 PHE 0.815 0.275 9 0 "[ . 1]"
7 21 ALA 2.623 0.402 5 0 "[ . 1]"
7 30 ALA 0.038 0.033 1 0 "[ . 1]"
7 33 GLY 0.937 0.171 4 0 "[ . 1]"
7 36 VAL 0.291 0.105 4 0 "[ . 1]"
8 17 LEU 0.194 0.130 2 0 "[ . 1]"
8 21 ALA 0.080 0.047 1 0 "[ . 1]"
8 30 ALA 0.134 0.067 1 0 "[ . 1]"
8 33 GLY 0.937 0.171 4 0 "[ . 1]"
8 36 VAL 0.000 0.000 . 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 2 19 PHE C 3 19 PHE C 5.000 4.500 5.500 5.248 4.689 5.725 0.225 10 0 "[ . 1]" 2
2 4 19 PHE C 5 19 PHE C 5.000 4.500 5.500 5.315 5.038 5.445 . 0 0 "[ . 1]" 2
3 6 19 PHE C 7 19 PHE C 5.000 4.500 5.500 5.521 5.000 5.775 0.275 9 0 "[ . 1]" 2
4 1 33 GLY C 2 33 GLY C 5.000 4.500 5.500 4.641 4.328 4.814 0.172 5 0 "[ . 1]" 2
5 3 33 GLY C 4 33 GLY C 5.000 4.500 5.500 4.639 4.407 4.885 0.093 10 0 "[ . 1]" 2
6 5 33 GLY C 6 33 GLY C 5.000 4.500 5.500 4.492 4.402 4.660 0.098 4 0 "[ . 1]" 2
7 7 33 GLY C 8 33 GLY C 5.000 4.500 5.500 4.502 4.329 4.840 0.171 4 0 "[ . 1]" 2
8 1 30 ALA CB 2 36 VAL N 5.200 4.900 5.500 5.110 4.891 5.535 0.035 7 0 "[ . 1]" 2
9 2 30 ALA CB 3 36 VAL N 5.200 4.900 5.500 5.347 5.208 5.579 0.079 1 0 "[ . 1]" 2
10 3 30 ALA CB 4 36 VAL N 5.200 4.900 5.500 5.093 4.867 5.349 0.033 9 0 "[ . 1]" 2
11 4 30 ALA CB 5 36 VAL N 5.200 4.900 5.500 5.439 5.181 5.623 0.123 6 0 "[ . 1]" 2
12 5 30 ALA CB 6 36 VAL N 5.200 4.900 5.500 5.093 4.878 5.384 0.022 2 0 "[ . 1]" 2
13 6 30 ALA CB 7 36 VAL N 5.200 4.900 5.500 5.340 5.139 5.605 0.105 4 0 "[ . 1]" 2
14 7 30 ALA CB 8 36 VAL N 5.200 4.900 5.500 5.114 4.935 5.331 . 0 0 "[ . 1]" 2
15 1 36 VAL N 2 30 ALA CB 5.200 4.900 5.500 5.096 4.910 5.372 . 0 0 "[ . 1]" 2
16 2 36 VAL N 3 30 ALA CB 5.200 4.900 5.500 5.327 5.042 5.513 0.013 5 0 "[ . 1]" 2
17 3 36 VAL N 4 30 ALA CB 5.200 4.900 5.500 5.169 5.017 5.547 0.047 2 0 "[ . 1]" 2
18 4 36 VAL N 5 30 ALA CB 5.200 4.900 5.500 5.493 5.373 5.598 0.098 8 0 "[ . 1]" 2
19 5 36 VAL N 6 30 ALA CB 5.200 4.900 5.500 5.194 4.971 5.438 . 0 0 "[ . 1]" 2
20 6 36 VAL N 7 30 ALA CB 5.200 4.900 5.500 5.319 5.029 5.533 0.033 1 0 "[ . 1]" 2
21 7 36 VAL N 8 30 ALA CB 5.200 4.900 5.500 5.043 4.833 5.495 0.067 1 0 "[ . 1]" 2
22 1 21 ALA CB 2 17 LEU N 5.200 4.900 5.500 5.376 5.094 5.613 0.113 1 0 "[ . 1]" 2
23 2 21 ALA CB 3 17 LEU N 5.200 4.900 5.500 5.755 5.581 5.982 0.482 1 0 "[ . 1]" 2
24 3 21 ALA CB 4 17 LEU N 5.200 4.900 5.500 5.329 5.102 5.631 0.131 4 0 "[ . 1]" 2
25 4 21 ALA CB 5 17 LEU N 5.200 4.900 5.500 5.815 5.658 5.926 0.426 7 0 "[ . 1]" 2
26 5 21 ALA CB 6 17 LEU N 5.200 4.900 5.500 5.063 4.747 5.335 0.153 6 0 "[ . 1]" 2
27 6 21 ALA CB 7 17 LEU N 5.200 4.900 5.500 5.759 5.634 5.978 0.478 7 0 "[ . 1]" 2
28 7 21 ALA CB 8 17 LEU N 5.200 4.900 5.500 5.320 4.857 5.630 0.130 2 0 "[ . 1]" 2
29 1 17 LEU N 2 21 ALA CB 5.200 4.900 5.500 5.226 4.864 5.705 0.205 1 0 "[ . 1]" 2
30 2 17 LEU N 3 21 ALA CB 5.200 4.900 5.500 5.648 5.542 5.734 0.234 10 0 "[ . 1]" 2
31 3 17 LEU N 4 21 ALA CB 5.200 4.900 5.500 5.220 4.869 5.688 0.188 1 0 "[ . 1]" 2
32 4 17 LEU N 5 21 ALA CB 5.200 4.900 5.500 5.716 5.584 5.837 0.337 5 0 "[ . 1]" 2
33 5 17 LEU N 6 21 ALA CB 5.200 4.900 5.500 5.316 5.024 5.590 0.090 7 0 "[ . 1]" 2
34 6 17 LEU N 7 21 ALA CB 5.200 4.900 5.500 5.743 5.556 5.902 0.402 5 0 "[ . 1]" 2
35 7 17 LEU N 8 21 ALA CB 5.200 4.900 5.500 5.404 5.087 5.547 0.047 1 0 "[ . 1]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 88
_Distance_constraint_stats_list.Viol_count 880
_Distance_constraint_stats_list.Viol_total 2289.701
_Distance_constraint_stats_list.Viol_max 0.462
_Distance_constraint_stats_list.Viol_rms 0.0646
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2602
_Distance_constraint_stats_list.Viol_average_violations_only 0.2602
_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 18 VAL 8.254 0.332 8 0 "[ . 1]"
1 20 PHE 8.159 0.278 10 0 "[ . 1]"
1 31 ILE 10.614 0.356 10 0 "[ . 1]"
1 35 MET 11.173 0.356 6 0 "[ . 1]"
2 18 VAL 8.159 0.278 10 0 "[ . 1]"
2 20 PHE 8.254 0.332 8 0 "[ . 1]"
2 31 ILE 11.173 0.356 6 0 "[ . 1]"
2 32 ILE 9.034 0.324 1 0 "[ . 1]"
2 34 LEU 9.104 0.320 9 0 "[ . 1]"
2 35 MET 10.614 0.356 10 0 "[ . 1]"
3 18 VAL 12.372 0.462 2 0 "[ . 1]"
3 20 PHE 11.088 0.418 1 0 "[ . 1]"
3 31 ILE 12.435 0.404 10 0 "[ . 1]"
3 32 ILE 9.104 0.320 9 0 "[ . 1]"
3 34 LEU 9.034 0.324 1 0 "[ . 1]"
3 35 MET 13.522 0.446 2 0 "[ . 1]"
4 18 VAL 11.088 0.418 1 0 "[ . 1]"
4 20 PHE 12.372 0.462 2 0 "[ . 1]"
4 31 ILE 13.522 0.446 2 0 "[ . 1]"
4 32 ILE 9.711 0.372 9 0 "[ . 1]"
4 34 LEU 9.690 0.348 8 0 "[ . 1]"
4 35 MET 12.435 0.404 10 0 "[ . 1]"
5 18 VAL 10.024 0.390 2 0 "[ . 1]"
5 20 PHE 11.583 0.441 5 0 "[ . 1]"
5 31 ILE 12.148 0.398 5 0 "[ . 1]"
5 32 ILE 9.690 0.348 8 0 "[ . 1]"
5 34 LEU 9.711 0.372 9 0 "[ . 1]"
5 35 MET 12.883 0.410 6 0 "[ . 1]"
6 18 VAL 11.583 0.441 5 0 "[ . 1]"
6 20 PHE 10.024 0.390 2 0 "[ . 1]"
6 31 ILE 12.883 0.410 6 0 "[ . 1]"
6 32 ILE 7.857 0.331 1 0 "[ . 1]"
6 34 LEU 8.289 0.322 10 0 "[ . 1]"
6 35 MET 12.148 0.398 5 0 "[ . 1]"
7 18 VAL 9.545 0.345 4 0 "[ . 1]"
7 20 PHE 9.126 0.322 5 0 "[ . 1]"
7 31 ILE 10.880 0.345 10 0 "[ . 1]"
7 32 ILE 8.289 0.322 10 0 "[ . 1]"
7 34 LEU 7.857 0.331 1 0 "[ . 1]"
7 35 MET 11.481 0.411 7 0 "[ . 1]"
8 18 VAL 9.126 0.322 5 0 "[ . 1]"
8 20 PHE 9.545 0.345 4 0 "[ . 1]"
8 31 ILE 11.481 0.411 7 0 "[ . 1]"
8 35 MET 10.880 0.345 10 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 18 VAL O 2 20 PHE H 1.600 . 1.700 1.915 1.803 1.975 0.275 10 0 "[ . 1]" 3
2 1 18 VAL O 2 20 PHE N 2.600 2.500 2.700 2.861 2.780 2.917 0.217 10 0 "[ . 1]" 3
3 1 18 VAL H 2 20 PHE O 1.600 . 1.700 1.954 1.864 2.032 0.332 8 0 "[ . 1]" 3
4 1 18 VAL N 2 20 PHE O 2.600 2.500 2.700 2.896 2.827 2.936 0.236 8 0 "[ . 1]" 3
5 1 20 PHE O 2 18 VAL H 1.600 . 1.700 1.941 1.897 1.973 0.273 5 0 "[ . 1]" 3
6 1 20 PHE O 2 18 VAL N 2.600 2.500 2.700 2.877 2.839 2.940 0.240 5 0 "[ . 1]" 3
7 1 20 PHE H 2 18 VAL O 1.600 . 1.700 1.932 1.867 1.978 0.278 10 0 "[ . 1]" 3
8 1 20 PHE N 2 18 VAL O 2.600 2.500 2.700 2.865 2.812 2.922 0.222 5 0 "[ . 1]" 3
9 3 18 VAL O 4 20 PHE H 1.600 . 1.700 2.027 1.961 2.122 0.422 2 0 "[ . 1]" 3
10 3 18 VAL O 4 20 PHE N 2.600 2.500 2.700 2.954 2.917 3.035 0.335 4 0 "[ . 1]" 3
11 3 18 VAL H 4 20 PHE O 1.600 . 1.700 2.070 1.980 2.162 0.462 2 0 "[ . 1]" 3
12 3 18 VAL N 4 20 PHE O 2.600 2.500 2.700 2.986 2.937 3.074 0.374 4 0 "[ . 1]" 3
13 3 20 PHE O 4 18 VAL H 1.600 . 1.700 2.011 1.929 2.118 0.418 1 0 "[ . 1]" 3
14 3 20 PHE O 4 18 VAL N 2.600 2.500 2.700 2.949 2.822 3.054 0.354 1 0 "[ . 1]" 3
15 3 20 PHE H 4 18 VAL O 1.600 . 1.700 2.007 1.954 2.071 0.371 9 0 "[ . 1]" 3
16 3 20 PHE N 4 18 VAL O 2.600 2.500 2.700 2.942 2.892 3.032 0.332 4 0 "[ . 1]" 3
17 5 18 VAL O 6 20 PHE H 1.600 . 1.700 1.966 1.897 2.089 0.389 1 0 "[ . 1]" 3
18 5 18 VAL O 6 20 PHE N 2.600 2.500 2.700 2.905 2.857 2.940 0.240 2 0 "[ . 1]" 3
19 5 18 VAL H 6 20 PHE O 1.600 . 1.700 1.997 1.911 2.090 0.390 2 0 "[ . 1]" 3
20 5 18 VAL N 6 20 PHE O 2.600 2.500 2.700 2.935 2.870 3.001 0.301 2 0 "[ . 1]" 3
21 5 20 PHE O 6 18 VAL H 1.600 . 1.700 2.067 1.942 2.141 0.441 5 0 "[ . 1]" 3
22 5 20 PHE O 6 18 VAL N 2.600 2.500 2.700 2.976 2.895 3.024 0.324 5 0 "[ . 1]" 3
23 5 20 PHE H 6 18 VAL O 1.600 . 1.700 1.992 1.929 2.105 0.405 1 0 "[ . 1]" 3
24 5 20 PHE N 6 18 VAL O 2.600 2.500 2.700 2.922 2.891 2.945 0.245 1 0 "[ . 1]" 3
25 7 18 VAL O 8 20 PHE H 1.600 . 1.700 1.965 1.928 2.002 0.302 4 0 "[ . 1]" 3
26 7 18 VAL O 8 20 PHE N 2.600 2.500 2.700 2.900 2.850 2.929 0.229 7 0 "[ . 1]" 3
27 7 18 VAL H 8 20 PHE O 1.600 . 1.700 1.978 1.928 2.045 0.345 4 0 "[ . 1]" 3
28 7 18 VAL N 8 20 PHE O 2.600 2.500 2.700 2.911 2.845 2.953 0.253 7 0 "[ . 1]" 3
29 7 20 PHE O 8 18 VAL H 1.600 . 1.700 1.960 1.870 2.022 0.322 5 0 "[ . 1]" 3
30 7 20 PHE O 8 18 VAL N 2.600 2.500 2.700 2.915 2.849 2.947 0.247 3 0 "[ . 1]" 3
31 7 20 PHE H 8 18 VAL O 1.600 . 1.700 1.942 1.860 1.989 0.289 9 0 "[ . 1]" 3
32 7 20 PHE N 8 18 VAL O 2.600 2.500 2.700 2.896 2.827 2.937 0.237 9 0 "[ . 1]" 3
33 1 31 ILE O 2 35 MET H 1.600 . 1.700 1.981 1.876 2.056 0.356 10 0 "[ . 1]" 3
34 1 31 ILE O 2 35 MET N 2.600 2.500 2.700 2.927 2.823 2.998 0.298 6 0 "[ . 1]" 3
35 1 31 ILE H 2 35 MET O 1.600 . 1.700 1.996 1.950 2.026 0.326 4 0 "[ . 1]" 3
36 1 31 ILE N 2 35 MET O 2.600 2.500 2.700 2.957 2.883 3.006 0.306 4 0 "[ . 1]" 3
37 1 35 MET O 2 31 ILE H 1.600 . 1.700 1.999 1.951 2.056 0.356 6 0 "[ . 1]" 3
38 1 35 MET O 2 31 ILE N 2.600 2.500 2.700 2.971 2.894 3.036 0.336 6 0 "[ . 1]" 3
39 1 35 MET H 2 31 ILE O 1.600 . 1.700 1.993 1.949 2.041 0.341 6 0 "[ . 1]" 3
40 1 35 MET N 2 31 ILE O 2.600 2.500 2.700 2.954 2.880 3.017 0.317 6 0 "[ . 1]" 3
41 3 31 ILE O 4 35 MET H 1.600 . 1.700 2.035 1.906 2.104 0.404 10 0 "[ . 1]" 3
42 3 31 ILE O 4 35 MET N 2.600 2.500 2.700 2.991 2.847 3.063 0.363 1 0 "[ . 1]" 3
43 3 31 ILE H 4 35 MET O 1.600 . 1.700 2.025 1.969 2.058 0.358 1 0 "[ . 1]" 3
44 3 31 ILE N 4 35 MET O 2.600 2.500 2.700 2.993 2.916 3.035 0.335 1 0 "[ . 1]" 3
45 3 35 MET O 4 31 ILE H 1.600 . 1.700 2.046 2.010 2.099 0.398 2 0 "[ . 1]" 3
46 3 35 MET O 4 31 ILE N 2.600 2.500 2.700 3.008 2.944 3.052 0.352 1 0 "[ . 1]" 3
47 3 35 MET H 4 31 ILE O 1.600 . 1.700 2.074 2.050 2.146 0.446 2 0 "[ . 1]" 3
48 3 35 MET N 4 31 ILE O 2.600 2.500 2.700 3.025 2.962 3.074 0.374 6 0 "[ . 1]" 3
49 5 31 ILE O 6 35 MET H 1.600 . 1.700 2.049 1.981 2.098 0.398 5 0 "[ . 1]" 3
50 5 31 ILE O 6 35 MET N 2.600 2.500 2.700 2.980 2.924 3.024 0.324 5 0 "[ . 1]" 3
51 5 31 ILE H 6 35 MET O 1.600 . 1.700 2.017 1.964 2.081 0.381 5 0 "[ . 1]" 3
52 5 31 ILE N 6 35 MET O 2.600 2.500 2.700 2.969 2.915 3.014 0.314 5 0 "[ . 1]" 3
53 5 35 MET O 6 31 ILE H 1.600 . 1.700 2.037 1.963 2.095 0.395 4 0 "[ . 1]" 3
54 5 35 MET O 6 31 ILE N 2.600 2.500 2.700 2.990 2.924 3.029 0.329 4 0 "[ . 1]" 3
55 5 35 MET H 6 31 ILE O 1.600 . 1.700 2.062 2.018 2.110 0.410 6 0 "[ . 1]" 3
56 5 35 MET N 6 31 ILE O 2.600 2.500 2.700 2.999 2.940 3.048 0.348 3 0 "[ . 1]" 3
57 7 31 ILE O 8 35 MET H 1.600 . 1.700 2.004 1.973 2.044 0.344 2 0 "[ . 1]" 3
58 7 31 ILE O 8 35 MET N 2.600 2.500 2.700 2.947 2.894 2.998 0.298 10 0 "[ . 1]" 3
59 7 31 ILE H 8 35 MET O 1.600 . 1.700 1.989 1.950 2.045 0.345 10 0 "[ . 1]" 3
60 7 31 ILE N 8 35 MET O 2.600 2.500 2.700 2.948 2.896 3.021 0.321 10 0 "[ . 1]" 3
61 7 35 MET O 8 31 ILE H 1.600 . 1.700 2.003 1.975 2.049 0.349 3 0 "[ . 1]" 3
62 7 35 MET O 8 31 ILE N 2.600 2.500 2.700 2.936 2.892 2.969 0.269 10 0 "[ . 1]" 3
63 7 35 MET H 8 31 ILE O 1.600 . 1.700 2.047 1.954 2.111 0.411 7 0 "[ . 1]" 3
64 7 35 MET N 8 31 ILE O 2.600 2.500 2.700 2.962 2.931 2.987 0.287 7 0 "[ . 1]" 3
65 2 32 ILE O 3 34 LEU H 1.600 . 1.700 1.920 1.878 1.974 0.274 1 0 "[ . 1]" 3
66 2 32 ILE O 3 34 LEU N 2.600 2.500 2.700 2.884 2.855 2.916 0.216 1 0 "[ . 1]" 3
67 2 32 ILE H 3 34 LEU O 1.600 . 1.700 1.975 1.932 2.024 0.324 1 0 "[ . 1]" 3
68 2 32 ILE N 3 34 LEU O 2.600 2.500 2.700 2.925 2.898 2.960 0.260 1 0 "[ . 1]" 3
69 2 34 LEU O 3 32 ILE H 1.600 . 1.700 1.964 1.908 2.020 0.320 9 0 "[ . 1]" 3
70 2 34 LEU O 3 32 ILE N 2.600 2.500 2.700 2.927 2.873 2.978 0.278 4 0 "[ . 1]" 3
71 2 34 LEU H 3 32 ILE O 1.600 . 1.700 1.926 1.875 1.983 0.283 4 0 "[ . 1]" 3
72 2 34 LEU N 3 32 ILE O 2.600 2.500 2.700 2.894 2.832 2.945 0.245 4 0 "[ . 1]" 3
73 4 32 ILE O 5 34 LEU H 1.600 . 1.700 1.941 1.915 1.967 0.267 9 0 "[ . 1]" 3
74 4 32 ILE O 5 34 LEU N 2.600 2.500 2.700 2.893 2.864 2.924 0.224 8 0 "[ . 1]" 3
75 4 32 ILE H 5 34 LEU O 1.600 . 1.700 2.000 1.933 2.072 0.372 9 0 "[ . 1]" 3
76 4 32 ILE N 5 34 LEU O 2.600 2.500 2.700 2.937 2.904 2.968 0.268 4 0 "[ . 1]" 3
77 4 34 LEU O 5 32 ILE H 1.600 . 1.700 1.979 1.924 2.048 0.348 8 0 "[ . 1]" 3
78 4 34 LEU O 5 32 ILE N 2.600 2.500 2.700 2.939 2.886 3.010 0.310 8 0 "[ . 1]" 3
79 4 34 LEU H 5 32 ILE O 1.600 . 1.700 1.945 1.865 2.017 0.317 8 0 "[ . 1]" 3
80 4 34 LEU N 5 32 ILE O 2.600 2.500 2.700 2.905 2.845 2.977 0.277 8 0 "[ . 1]" 3
81 6 32 ILE O 7 34 LEU H 1.600 . 1.700 1.892 1.830 2.007 0.307 1 0 "[ . 1]" 3
82 6 32 ILE O 7 34 LEU N 2.600 2.500 2.700 2.856 2.805 2.976 0.276 1 0 "[ . 1]" 3
83 6 32 ILE H 7 34 LEU O 1.600 . 1.700 1.941 1.915 2.031 0.331 1 0 "[ . 1]" 3
84 6 32 ILE N 7 34 LEU O 2.600 2.500 2.700 2.896 2.848 3.003 0.303 1 0 "[ . 1]" 3
85 6 34 LEU O 7 32 ILE H 1.600 . 1.700 1.961 1.894 2.022 0.322 10 0 "[ . 1]" 3
86 6 34 LEU O 7 32 ILE N 2.600 2.500 2.700 2.907 2.849 3.000 0.300 4 0 "[ . 1]" 3
87 6 34 LEU H 7 32 ILE O 1.600 . 1.700 1.901 1.844 1.980 0.280 4 0 "[ . 1]" 3
88 6 34 LEU N 7 32 ILE O 2.600 2.500 2.700 2.860 2.803 2.958 0.258 4 0 "[ . 1]" 3
stop_
save_
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