NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
537891 |
2lcn   |
17618 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lcn
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 235
_Distance_constraint_stats_list.Viol_count 506
_Distance_constraint_stats_list.Viol_total 490.227
_Distance_constraint_stats_list.Viol_max 0.340
_Distance_constraint_stats_list.Viol_rms 0.0539
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0209
_Distance_constraint_stats_list.Viol_average_violations_only 0.0969
_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 GLY 6.355 0.317 4 0 "[ . 1]"
1 3 TRP 10.901 0.317 4 0 "[ . 1]"
1 4 TRP 4.321 0.245 3 0 "[ . 1]"
1 5 LEU 3.478 0.222 5 0 "[ . 1]"
1 6 ALA 3.291 0.222 5 0 "[ . 1]"
1 7 LEU 3.971 0.115 1 0 "[ . 1]"
1 8 ALA 1.056 0.114 9 0 "[ . 1]"
1 9 LEU 2.266 0.192 3 0 "[ . 1]"
1 10 ALA 4.127 0.192 3 0 "[ . 1]"
1 11 PRO 2.050 0.186 9 0 "[ . 1]"
1 12 ALA 0.836 0.116 8 0 "[ . 1]"
1 13 LEU 0.216 0.033 5 0 "[ . 1]"
1 14 ALA 1.047 0.140 7 0 "[ . 1]"
1 15 LEU 3.374 0.222 3 0 "[ . 1]"
1 16 ALA 2.131 0.143 10 0 "[ . 1]"
1 17 LEU 2.716 0.140 7 0 "[ . 1]"
1 18 TRP 9.405 0.340 6 0 "[ . 1]"
1 19 TRP 9.410 0.326 10 0 "[ . 1]"
1 20 ALA 3.317 0.149 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 4 TRP H 1 4 TRP HA 2.200 . 2.800 2.746 2.737 2.768 . 0 0 "[ . 1]" 1
2 1 4 TRP HB3 1 5 LEU H 3.400 . 5.500 4.299 4.258 4.319 . 0 0 "[ . 1]" 1
3 1 4 TRP HB2 1 5 LEU H 3.400 . 5.500 4.546 4.484 4.582 . 0 0 "[ . 1]" 1
4 1 3 TRP H 1 4 TRP H 2.200 . 2.800 2.677 2.538 2.762 . 0 0 "[ . 1]" 1
5 1 5 LEU H 1 5 LEU HA 2.200 . 2.800 2.841 2.813 2.855 0.055 4 0 "[ . 1]" 1
6 1 5 LEU HA 1 5 LEU QB 2.200 . 2.800 2.432 2.398 2.478 . 0 0 "[ . 1]" 1
7 1 5 LEU QB 1 5 LEU HG 2.200 . 2.800 2.474 2.429 2.495 . 0 0 "[ . 1]" 1
8 1 5 LEU H 1 5 LEU HG 2.200 . 2.800 2.584 2.380 2.786 . 0 0 "[ . 1]" 1
9 1 5 LEU H 1 5 LEU QB 2.200 . 2.800 2.251 2.201 2.301 . 0 0 "[ . 1]" 1
10 1 5 LEU QB 1 6 ALA H 2.200 . 2.800 2.950 2.550 3.022 0.222 5 0 "[ . 1]" 1
11 1 5 LEU H 1 6 ALA H 2.200 . 2.800 2.518 2.418 2.751 . 0 0 "[ . 1]" 1
12 1 6 ALA H 1 6 ALA HA 2.200 . 2.800 2.837 2.704 2.861 0.061 10 0 "[ . 1]" 1
13 1 7 LEU H 1 7 LEU HA 2.200 . 2.800 2.877 2.864 2.904 0.104 1 0 "[ . 1]" 1
14 1 7 LEU HA 1 7 LEU HG 2.200 . 2.800 2.559 2.521 2.639 . 0 0 "[ . 1]" 1
15 1 8 ALA H 1 8 ALA HA 2.200 . 2.800 2.890 2.865 2.914 0.114 9 0 "[ . 1]" 1
16 1 9 LEU H 1 9 LEU HA 2.200 . 2.800 2.906 2.849 2.939 0.139 2 0 "[ . 1]" 1
17 1 9 LEU H 1 10 ALA H 2.200 . 2.800 2.310 2.137 2.536 . 0 0 "[ . 1]" 1
18 1 10 ALA H 1 10 ALA HA 2.200 . 2.800 2.899 2.847 2.937 0.137 2 0 "[ . 1]" 1
19 1 11 PRO HB3 1 11 PRO QG 2.200 . 2.800 2.234 2.180 2.255 . 0 0 "[ . 1]" 1
20 1 13 LEU H 1 13 LEU HA 2.200 . 2.800 2.813 2.811 2.817 0.017 7 0 "[ . 1]" 1
21 1 13 LEU HA 1 13 LEU QB 2.200 . 2.800 2.361 2.317 2.442 . 0 0 "[ . 1]" 1
22 1 13 LEU H 1 13 LEU QB 2.200 . 2.800 2.503 2.341 2.589 . 0 0 "[ . 1]" 1
23 1 13 LEU QB 1 13 LEU HG 2.200 . 2.800 2.444 2.392 2.480 . 0 0 "[ . 1]" 1
24 1 13 LEU H 1 13 LEU HG 2.200 . 2.800 2.054 1.850 2.479 . 0 0 "[ . 1]" 1
25 1 14 ALA H 1 14 ALA HA 2.200 . 2.800 2.779 2.760 2.812 0.012 5 0 "[ . 1]" 1
26 1 15 LEU H 1 15 LEU HA 2.200 . 2.800 2.887 2.867 2.903 0.103 9 0 "[ . 1]" 1
27 1 15 LEU H 1 15 LEU QB 2.200 . 2.800 2.196 2.146 2.238 . 0 0 "[ . 1]" 1
28 1 16 ALA H 1 16 ALA HA 2.200 . 2.800 2.813 2.794 2.822 0.022 7 0 "[ . 1]" 1
29 1 17 LEU H 1 17 LEU HA 2.200 . 2.800 2.811 2.794 2.821 0.021 10 0 "[ . 1]" 1
30 1 17 LEU H 1 17 LEU HB3 2.600 . 3.500 3.481 3.297 3.538 0.038 6 0 "[ . 1]" 1
31 1 17 LEU H 1 17 LEU HB2 2.200 . 2.800 2.172 2.060 2.234 . 0 0 "[ . 1]" 1
32 1 17 LEU H 1 18 TRP H 2.200 . 2.800 2.861 2.842 2.872 0.072 8 0 "[ . 1]" 1
33 1 18 TRP H 1 18 TRP HA 2.200 . 2.800 2.872 2.862 2.881 0.081 3 0 "[ . 1]" 1
34 1 18 TRP H 1 18 TRP HB3 2.200 . 2.800 2.109 2.080 2.127 . 0 0 "[ . 1]" 1
35 1 18 TRP H 1 18 TRP HB2 2.600 . 3.500 3.032 3.009 3.053 . 0 0 "[ . 1]" 1
36 1 18 TRP H 1 19 TRP H 2.200 . 2.800 2.683 2.635 2.733 . 0 0 "[ . 1]" 1
37 1 19 TRP H 1 19 TRP HA 2.200 . 2.800 2.773 2.766 2.781 . 0 0 "[ . 1]" 1
38 1 19 TRP H 1 19 TRP HB3 2.200 . 2.800 2.521 2.482 2.542 . 0 0 "[ . 1]" 1
39 1 19 TRP H 1 19 TRP HB2 2.200 . 2.800 2.476 2.450 2.511 . 0 0 "[ . 1]" 1
40 1 20 ALA H 1 20 ALA HA 2.200 . 2.800 2.876 2.867 2.883 0.083 1 0 "[ . 1]" 1
41 1 19 TRP H 1 20 ALA H 2.200 . 2.800 2.863 2.856 2.873 0.073 10 0 "[ . 1]" 1
42 1 3 TRP HA 1 3 TRP HD1 3.400 . 5.500 4.666 4.638 4.692 . 0 0 "[ . 1]" 1
43 1 3 TRP HA 1 3 TRP HE3 3.400 . 5.500 3.266 3.213 3.355 . 0 0 "[ . 1]" 1
44 1 3 TRP HA 1 6 ALA H 3.400 . 5.500 4.196 4.118 4.274 . 0 0 "[ . 1]" 1
45 1 3 TRP H 1 3 TRP HD1 2.600 . 3.500 3.690 3.662 3.714 0.214 7 0 "[ . 1]" 1
46 1 3 TRP HA 1 3 TRP HB3 2.200 . 2.800 2.888 2.876 2.898 0.098 3 0 "[ . 1]" 1
47 1 3 TRP HA 1 3 TRP HB2 2.200 . 2.800 2.292 2.288 2.294 . 0 0 "[ . 1]" 1
48 1 4 TRP HA 1 5 LEU H 2.600 . 3.500 3.321 3.306 3.353 . 0 0 "[ . 1]" 1
49 1 4 TRP HA 1 4 TRP HB3 2.600 . 3.500 2.619 2.601 2.634 . 0 0 "[ . 1]" 1
50 1 4 TRP HA 1 4 TRP HB2 2.600 . 3.500 2.336 2.330 2.343 . 0 0 "[ . 1]" 1
51 1 4 TRP HB3 1 4 TRP HD1 2.600 . 3.500 2.580 2.572 2.591 . 0 0 "[ . 1]" 1
52 1 4 TRP HB2 1 4 TRP HD1 2.600 . 3.500 3.736 3.729 3.745 0.245 3 0 "[ . 1]" 1
53 1 5 LEU HA 1 7 LEU H 2.600 . 3.500 3.559 3.489 3.596 0.096 5 0 "[ . 1]" 1
54 1 5 LEU HA 1 8 ALA H 2.600 . 3.500 3.415 3.175 3.549 0.049 8 0 "[ . 1]" 1
55 1 5 LEU HA 1 5 LEU HG 2.600 . 3.500 2.620 2.508 2.746 . 0 0 "[ . 1]" 1
56 1 7 LEU HA 1 8 ALA H 2.600 . 3.500 3.458 3.416 3.524 0.024 2 0 "[ . 1]" 1
57 1 7 LEU HA 1 10 ALA H 2.600 . 3.500 3.494 3.452 3.549 0.049 4 0 "[ . 1]" 1
58 1 7 LEU H 1 7 LEU HG 2.600 . 3.500 2.813 2.727 2.854 . 0 0 "[ . 1]" 1
59 1 7 LEU HG 1 8 ALA H 3.400 . 5.500 4.661 4.527 4.738 . 0 0 "[ . 1]" 1
60 1 8 ALA HA 1 9 LEU H 2.600 . 3.500 3.382 3.337 3.420 . 0 0 "[ . 1]" 1
61 1 10 ALA H 1 11 PRO HA 3.400 . 5.500 4.167 4.078 4.260 . 0 0 "[ . 1]" 1
62 1 11 PRO HB3 1 11 PRO QD 2.600 . 3.500 3.001 2.783 3.566 0.066 4 0 "[ . 1]" 1
63 1 11 PRO HA 1 11 PRO HB2 2.600 . 3.500 2.771 2.696 3.005 . 0 0 "[ . 1]" 1
64 1 11 PRO HB2 1 11 PRO QD 2.600 . 3.500 3.433 2.909 3.566 0.066 8 0 "[ . 1]" 1
65 1 10 ALA H 1 11 PRO QD 2.600 . 3.500 2.247 2.211 2.324 . 0 0 "[ . 1]" 1
66 1 11 PRO HA 1 11 PRO QD 2.600 . 3.500 3.379 3.285 3.423 . 0 0 "[ . 1]" 1
67 1 11 PRO HA 1 11 PRO QG 2.600 . 3.500 3.376 2.846 3.511 0.011 6 0 "[ . 1]" 1
68 1 12 ALA H 1 12 ALA MB 2.600 . 3.500 2.230 2.215 2.239 . 0 0 "[ . 1]" 1
69 1 12 ALA MB 1 16 ALA H 2.600 . 3.500 3.584 3.567 3.616 0.116 8 0 "[ . 1]" 1
70 1 12 ALA H 1 13 LEU H 2.600 . 3.500 2.726 2.667 2.805 . 0 0 "[ . 1]" 1
71 1 13 LEU HA 1 16 ALA H 2.600 . 3.500 3.437 3.303 3.533 0.033 5 0 "[ . 1]" 1
72 1 13 LEU QB 1 14 ALA H 2.600 . 3.500 2.182 2.146 2.247 . 0 0 "[ . 1]" 1
73 1 13 LEU QB 1 16 ALA H 3.400 . 5.500 4.920 4.793 5.026 . 0 0 "[ . 1]" 1
74 1 13 LEU HA 1 13 LEU HG 2.600 . 3.500 2.878 2.618 3.098 . 0 0 "[ . 1]" 1
75 1 13 LEU H 1 14 ALA H 2.600 . 3.500 2.934 2.919 2.948 . 0 0 "[ . 1]" 1
76 1 14 ALA HA 1 17 LEU H 2.600 . 3.500 3.603 3.579 3.640 0.140 7 0 "[ . 1]" 1
77 1 15 LEU HA 1 18 TRP H 2.600 . 3.500 3.695 3.621 3.722 0.222 3 0 "[ . 1]" 1
78 1 15 LEU HA 1 15 LEU QB 2.600 . 3.500 2.308 2.271 2.479 . 0 0 "[ . 1]" 1
79 1 15 LEU QB 1 16 ALA H 2.600 . 3.500 2.407 2.178 2.468 . 0 0 "[ . 1]" 1
80 1 15 LEU H 1 16 ALA H 2.600 . 3.500 2.564 2.460 2.664 . 0 0 "[ . 1]" 1
81 1 16 ALA HA 1 17 LEU H 2.600 . 3.500 3.493 3.476 3.501 0.001 10 0 "[ . 1]" 1
82 1 16 ALA HA 1 19 TRP H 2.600 . 3.500 3.607 3.572 3.643 0.143 10 0 "[ . 1]" 1
83 1 16 ALA HA 1 20 ALA H 2.600 . 3.500 3.011 2.883 3.097 . 0 0 "[ . 1]" 1
84 1 17 LEU HA 1 18 TRP H 2.600 . 3.500 3.587 3.569 3.598 0.098 5 0 "[ . 1]" 1
85 1 18 TRP HA 1 18 TRP HD1 2.600 . 3.500 3.553 3.543 3.567 0.067 4 0 "[ . 1]" 1
86 1 18 TRP HZ3 1 19 TRP H 2.600 . 3.500 3.670 3.640 3.704 0.204 7 0 "[ . 1]" 1
87 1 19 TRP HA 1 19 TRP HD1 2.600 . 3.500 2.342 2.335 2.347 . 0 0 "[ . 1]" 1
88 1 19 TRP HA 1 19 TRP HE3 3.400 . 5.500 5.054 5.035 5.083 . 0 0 "[ . 1]" 1
89 1 19 TRP HA 1 19 TRP HB3 2.600 . 3.500 3.006 3.004 3.007 . 0 0 "[ . 1]" 1
90 1 19 TRP HA 1 19 TRP HB2 2.600 . 3.500 2.452 2.440 2.464 . 0 0 "[ . 1]" 1
91 1 19 TRP HB3 1 19 TRP HD1 2.600 . 3.500 3.822 3.819 3.826 0.326 10 0 "[ . 1]" 1
92 1 19 TRP HB2 1 19 TRP HD1 2.600 . 3.500 2.957 2.942 2.978 . 0 0 "[ . 1]" 1
93 1 19 TRP HB3 1 20 ALA H 2.600 . 3.500 2.188 2.164 2.209 . 0 0 "[ . 1]" 1
94 1 19 TRP HB2 1 20 ALA H 2.600 . 3.500 3.628 3.604 3.649 0.149 10 0 "[ . 1]" 1
95 1 3 TRP HB3 1 3 TRP HD1 2.600 . 3.500 2.509 2.497 2.529 . 0 0 "[ . 1]" 1
96 1 3 TRP HB2 1 3 TRP HD1 2.600 . 3.500 3.672 3.661 3.693 0.193 1 0 "[ . 1]" 1
97 1 3 TRP H 1 3 TRP HB3 2.200 . 2.800 2.062 2.046 2.071 . 0 0 "[ . 1]" 1
98 1 3 TRP H 1 3 TRP HB2 2.600 . 3.500 3.242 3.214 3.267 . 0 0 "[ . 1]" 1
99 1 3 TRP HB3 1 3 TRP HE3 3.400 . 5.500 4.215 4.196 4.229 . 0 0 "[ . 1]" 1
100 1 3 TRP HB2 1 3 TRP HE3 3.400 . 5.500 2.765 2.724 2.789 . 0 0 "[ . 1]" 1
101 1 3 TRP H 1 4 TRP HD1 3.400 . 5.500 4.072 3.906 4.190 . 0 0 "[ . 1]" 1
102 1 3 TRP HE3 1 4 TRP HA 3.400 . 5.500 5.383 5.209 5.503 0.003 3 0 "[ . 1]" 1
103 1 3 TRP HZ2 1 4 TRP HA 3.400 . 5.500 5.090 4.949 5.164 . 0 0 "[ . 1]" 1
104 1 4 TRP HA 1 4 TRP HD1 3.400 . 5.500 4.526 4.492 4.543 . 0 0 "[ . 1]" 1
105 1 4 TRP HA 1 7 LEU H 3.400 . 5.500 3.527 3.499 3.561 . 0 0 "[ . 1]" 1
106 1 4 TRP H 1 5 LEU H 3.400 . 5.500 3.008 2.932 3.037 . 0 0 "[ . 1]" 1
107 1 6 ALA HA 1 7 LEU H 3.400 . 5.500 3.402 3.383 3.482 . 0 0 "[ . 1]" 1
108 1 6 ALA HA 1 9 LEU H 3.400 . 5.500 3.469 3.279 3.638 . 0 0 "[ . 1]" 1
109 1 6 ALA HA 1 10 ALA H 3.400 . 5.500 4.911 4.134 5.532 0.032 1 0 "[ . 1]" 1
110 1 10 ALA H 1 11 PRO HB2 3.400 . 5.500 5.637 5.587 5.686 0.186 9 0 "[ . 1]" 1
111 1 13 LEU HG 1 14 ALA H 3.400 . 5.500 4.183 3.988 4.474 . 0 0 "[ . 1]" 1
112 1 14 ALA HA 1 18 TRP H 3.400 . 5.500 4.192 4.040 4.355 . 0 0 "[ . 1]" 1
113 1 12 ALA HA 1 15 LEU QB 3.400 . 5.500 2.336 2.194 2.490 . 0 0 "[ . 1]" 1
114 1 16 ALA HA 1 19 TRP HE3 3.400 . 5.500 2.636 2.520 2.714 . 0 0 "[ . 1]" 1
115 1 16 ALA HA 1 19 TRP HZ3 3.400 . 5.500 4.761 4.626 4.852 . 0 0 "[ . 1]" 1
116 1 16 ALA MB 1 19 TRP HZ3 3.400 . 5.500 4.373 4.262 4.425 . 0 0 "[ . 1]" 1
117 1 16 ALA H 1 17 LEU H 3.400 . 5.500 2.625 2.602 2.674 . 0 0 "[ . 1]" 1
118 1 17 LEU HA 1 20 ALA H 3.400 . 5.500 4.321 4.264 4.369 . 0 0 "[ . 1]" 1
119 1 18 TRP HA 1 18 TRP HE1 3.400 . 5.500 5.513 5.494 5.542 0.042 9 0 "[ . 1]" 1
120 1 18 TRP HB3 1 18 TRP HD1 3.400 . 5.500 3.797 3.790 3.807 . 0 0 "[ . 1]" 1
121 1 18 TRP HB2 1 18 TRP HD1 3.400 . 5.500 2.644 2.634 2.656 . 0 0 "[ . 1]" 1
122 1 18 TRP H 1 18 TRP HZ3 3.400 . 5.500 5.789 5.727 5.840 0.340 6 0 "[ . 1]" 1
123 1 18 TRP HE3 1 19 TRP HA 3.400 . 5.500 3.298 3.217 3.483 . 0 0 "[ . 1]" 1
124 1 19 TRP HB3 1 19 TRP HE3 3.400 . 5.500 2.435 2.427 2.440 . 0 0 "[ . 1]" 1
125 1 19 TRP HB2 1 19 TRP HE3 3.400 . 5.500 3.762 3.745 3.779 . 0 0 "[ . 1]" 1
126 1 19 TRP HB3 1 19 TRP HZ3 3.400 . 6.000 4.871 4.859 4.878 . 0 0 "[ . 1]" 1
127 1 19 TRP HB2 1 19 TRP HZ3 3.400 . 6.000 6.031 6.017 6.047 0.047 6 0 "[ . 1]" 1
128 1 16 ALA HA 1 19 TRP HB3 3.400 . 6.000 2.339 2.333 2.348 . 0 0 "[ . 1]" 1
129 1 16 ALA HA 1 19 TRP HB2 3.400 . 6.000 3.623 3.561 3.738 . 0 0 "[ . 1]" 1
130 1 19 TRP HE3 1 20 ALA H 3.400 . 5.500 3.405 3.393 3.431 . 0 0 "[ . 1]" 1
131 1 19 TRP HZ3 1 20 ALA H 3.400 . 5.500 5.539 5.531 5.551 0.051 3 0 "[ . 1]" 1
132 1 4 TRP HE1 1 5 LEU HG 3.400 . 6.000 3.904 3.823 4.059 . 0 0 "[ . 1]" 1
133 1 18 TRP H 1 18 TRP HD1 3.400 . 6.000 5.359 5.344 5.377 . 0 0 "[ . 1]" 1
134 1 18 TRP HZ3 1 19 TRP HA 3.400 . 6.000 3.508 3.395 3.768 . 0 0 "[ . 1]" 1
135 1 19 TRP HA 1 19 TRP HE1 3.400 . 6.000 4.691 4.672 4.718 . 0 0 "[ . 1]" 1
136 1 5 LEU H 1 5 LEU MD1 3.400 . 6.500 3.329 3.300 3.368 . 0 0 "[ . 1]" 1
137 1 5 LEU H 1 5 LEU MD2 3.400 . 6.000 3.897 3.710 4.036 . 0 0 "[ . 1]" 1
138 1 5 LEU HA 1 5 LEU MD1 2.600 . 4.000 3.804 3.787 3.818 . 0 0 "[ . 1]" 1
139 1 5 LEU HA 1 5 LEU MD2 2.200 . 3.500 2.249 2.206 2.271 . 0 0 "[ . 1]" 1
140 1 5 LEU MD2 1 8 ALA H 3.400 . 6.500 4.740 4.446 4.879 . 0 0 "[ . 1]" 1
141 1 7 LEU H 1 7 LEU HB3 2.600 . 3.500 3.522 3.508 3.558 0.058 2 0 "[ . 1]" 1
142 1 7 LEU H 1 7 LEU HB2 2.200 . 2.800 2.211 2.181 2.287 . 0 0 "[ . 1]" 1
143 1 3 TRP HZ2 1 7 LEU MD1 3.400 . 6.500 4.393 4.038 4.667 . 0 0 "[ . 1]" 1
144 1 3 TRP HZ2 1 7 LEU MD2 3.400 . 6.500 4.668 4.388 4.985 . 0 0 "[ . 1]" 1
145 1 7 LEU MD1 1 8 ALA H 3.400 . 6.500 4.707 4.503 4.773 . 0 0 "[ . 1]" 1
146 1 7 LEU MD2 1 8 ALA H 3.400 . 6.500 4.893 4.823 4.913 . 0 0 "[ . 1]" 1
147 1 7 LEU MD1 1 10 ALA H 3.400 . 6.500 6.541 6.508 6.592 0.092 4 0 "[ . 1]" 1
148 1 7 LEU MD2 1 10 ALA H 3.400 . 6.500 4.986 4.801 5.206 . 0 0 "[ . 1]" 1
149 1 7 LEU HB3 1 7 LEU MD1 2.600 . 3.500 2.558 2.510 2.587 . 0 0 "[ . 1]" 1
150 1 7 LEU HB3 1 7 LEU MD2 2.600 . 3.500 2.221 2.218 2.224 . 0 0 "[ . 1]" 1
151 1 7 LEU HB2 1 7 LEU MD2 2.600 . 3.500 3.182 3.175 3.191 . 0 0 "[ . 1]" 1
152 1 7 LEU H 1 7 LEU MD1 2.600 . 4.000 3.383 3.360 3.438 . 0 0 "[ . 1]" 1
153 1 7 LEU H 1 7 LEU MD2 2.600 . 4.000 4.046 3.995 4.069 0.069 3 0 "[ . 1]" 1
154 1 4 TRP HA 1 7 LEU MD1 3.400 . 6.500 2.300 2.282 2.340 . 0 0 "[ . 1]" 1
155 1 4 TRP HA 1 7 LEU MD2 3.400 . 6.500 4.752 4.714 4.818 . 0 0 "[ . 1]" 1
156 1 9 LEU MD1 1 10 ALA H 3.400 . 5.500 4.581 3.842 4.818 . 0 0 "[ . 1]" 1
157 1 9 LEU MD2 1 10 ALA H 3.400 . 6.500 4.646 4.432 4.872 . 0 0 "[ . 1]" 1
158 1 14 ALA MB 1 17 LEU H 3.400 . 6.500 4.684 4.626 4.749 . 0 0 "[ . 1]" 1
159 1 14 ALA MB 1 18 TRP H 3.400 . 6.500 4.779 4.618 4.888 . 0 0 "[ . 1]" 1
160 1 15 LEU QD 1 16 ALA H 3.400 . 6.500 3.289 2.564 3.563 . 0 0 "[ . 1]" 1
161 1 15 LEU H 1 15 LEU MD1 3.400 . 6.500 4.254 4.159 4.482 . 0 0 "[ . 1]" 1
162 1 15 LEU H 1 15 LEU MD2 3.400 . 6.500 4.175 3.909 4.284 . 0 0 "[ . 1]" 1
163 1 18 TRP HB3 1 18 TRP HZ3 3.400 . 5.500 4.897 4.881 4.906 . 0 0 "[ . 1]" 1
164 1 15 LEU MD1 1 18 TRP HE3 3.400 . 6.000 2.941 2.272 5.069 . 0 0 "[ . 1]" 1
165 1 15 LEU MD2 1 18 TRP HE3 3.400 . 6.000 4.648 2.333 5.107 . 0 0 "[ . 1]" 1
166 1 15 LEU MD1 1 19 TRP HZ3 3.400 . 6.500 6.535 6.516 6.565 0.065 10 0 "[ . 1]" 1
167 1 15 LEU MD2 1 19 TRP HZ3 3.400 . 6.500 6.005 4.412 6.546 0.046 4 0 "[ . 1]" 1
168 1 15 LEU MD2 1 18 TRP HH2 3.400 . 6.500 5.751 4.176 6.047 . 0 0 "[ . 1]" 1
169 1 15 LEU MD1 1 18 TRP HH2 3.400 . 6.500 4.266 3.977 5.932 . 0 0 "[ . 1]" 1
170 1 16 ALA MB 1 19 TRP H 3.400 . 6.500 4.846 4.826 4.866 . 0 0 "[ . 1]" 1
171 1 19 TRP H 1 20 ALA MB 3.400 . 6.500 4.579 4.563 4.599 . 0 0 "[ . 1]" 1
172 1 6 ALA MB 1 9 LEU H 3.400 . 6.000 4.499 4.400 4.672 . 0 0 "[ . 1]" 1
173 1 13 LEU HA 1 13 LEU QD 3.400 . 6.000 2.224 2.169 2.252 . 0 0 "[ . 1]" 1
174 1 13 LEU QD 1 16 ALA H 3.400 . 6.000 4.899 4.796 4.996 . 0 0 "[ . 1]" 1
175 1 16 ALA MB 1 19 TRP HE3 3.400 . 6.000 3.398 3.297 3.435 . 0 0 "[ . 1]" 1
176 1 3 TRP HE3 1 6 ALA MB 2.600 . 4.000 3.031 2.811 3.276 . 0 0 "[ . 1]" 1
177 1 3 TRP HZ2 1 6 ALA MB 2.600 . 4.000 4.105 4.084 4.128 0.128 6 0 "[ . 1]" 1
178 1 9 LEU HA 1 9 LEU QB 2.600 . 3.500 2.339 2.284 2.442 . 0 0 "[ . 1]" 1
179 1 9 LEU H 1 9 LEU QB 2.200 . 2.800 2.450 2.262 2.587 . 0 0 "[ . 1]" 1
180 1 9 LEU QB 1 10 ALA H 2.200 . 2.800 2.921 2.848 2.992 0.192 3 0 "[ . 1]" 1
181 1 9 LEU QB 1 9 LEU MD1 2.600 . 4.000 2.141 2.087 2.310 . 0 0 "[ . 1]" 1
182 1 9 LEU QB 1 9 LEU MD2 2.600 . 4.000 2.226 2.091 2.311 . 0 0 "[ . 1]" 1
183 1 9 LEU H 1 9 LEU MD1 2.600 . 4.000 3.281 1.935 3.680 . 0 0 "[ . 1]" 1
184 1 9 LEU H 1 9 LEU MD2 2.600 . 4.000 3.325 2.883 3.741 . 0 0 "[ . 1]" 1
185 1 13 LEU QB 1 13 LEU QD 2.600 . 4.000 1.913 1.907 1.919 . 0 0 "[ . 1]" 1
186 1 13 LEU H 1 13 LEU QD 2.600 . 4.000 2.977 2.852 3.113 . 0 0 "[ . 1]" 1
187 1 14 ALA MB 1 15 LEU H 2.600 . 4.000 2.868 2.723 2.963 . 0 0 "[ . 1]" 1
188 1 13 LEU HA 1 16 ALA MB 2.600 . 4.000 2.863 2.635 3.061 . 0 0 "[ . 1]" 1
189 1 16 ALA MB 1 18 TRP H 3.400 . 6.000 4.911 4.876 4.947 . 0 0 "[ . 1]" 1
190 1 17 LEU HA 1 20 ALA MB 2.600 . 4.000 3.629 3.563 3.721 . 0 0 "[ . 1]" 1
191 1 19 TRP HE3 1 20 ALA MB 2.600 . 4.000 3.020 2.986 3.046 . 0 0 "[ . 1]" 1
192 1 19 TRP HZ3 1 20 ALA MB 2.600 . 4.000 4.025 3.998 4.043 0.043 7 0 "[ . 1]" 1
193 1 6 ALA HA 1 6 ALA MB 2.200 . 3.500 2.138 2.132 2.143 . 0 0 "[ . 1]" 1
194 1 6 ALA H 1 6 ALA MB 2.200 . 3.500 2.226 2.201 2.236 . 0 0 "[ . 1]" 1
195 1 6 ALA MB 1 7 LEU H 2.200 . 3.500 3.042 2.964 3.073 . 0 0 "[ . 1]" 1
196 1 8 ALA HA 1 8 ALA MB 2.200 . 3.500 2.139 2.136 2.142 . 0 0 "[ . 1]" 1
197 1 8 ALA H 1 8 ALA MB 2.200 . 3.500 2.255 2.220 2.279 . 0 0 "[ . 1]" 1
198 1 8 ALA MB 1 9 LEU H 2.200 . 3.500 3.050 2.944 3.148 . 0 0 "[ . 1]" 1
199 1 10 ALA HA 1 10 ALA MB 2.200 . 3.500 2.135 2.130 2.140 . 0 0 "[ . 1]" 1
200 1 10 ALA H 1 10 ALA MB 2.200 . 3.500 2.730 2.619 2.826 . 0 0 "[ . 1]" 1
201 1 12 ALA MB 1 13 LEU H 2.200 . 3.500 3.209 3.116 3.288 . 0 0 "[ . 1]" 1
202 1 14 ALA HA 1 14 ALA MB 2.200 . 3.500 2.139 2.137 2.142 . 0 0 "[ . 1]" 1
203 1 14 ALA H 1 14 ALA MB 2.200 . 3.500 2.233 2.221 2.251 . 0 0 "[ . 1]" 1
204 1 16 ALA H 1 16 ALA MB 2.200 . 3.500 2.227 2.204 2.241 . 0 0 "[ . 1]" 1
205 1 16 ALA MB 1 17 LEU H 2.200 . 3.500 2.768 2.740 2.812 . 0 0 "[ . 1]" 1
206 1 20 ALA HA 1 20 ALA MB 2.200 . 3.500 2.132 2.130 2.135 . 0 0 "[ . 1]" 1
207 1 20 ALA H 1 20 ALA MB 2.200 . 3.500 2.251 2.242 2.259 . 0 0 "[ . 1]" 1
208 1 4 TRP HA 1 4 TRP HE3 3.400 . 6.000 3.959 3.927 4.004 . 0 0 "[ . 1]" 1
209 1 4 TRP HE3 1 5 LEU HA 3.400 . 6.000 4.035 3.884 4.088 . 0 0 "[ . 1]" 1
210 1 4 TRP HE3 1 7 LEU MD1 3.400 . 6.000 2.969 2.928 3.027 . 0 0 "[ . 1]" 1
211 1 4 TRP HE3 1 7 LEU MD2 3.400 . 6.000 4.913 4.892 4.933 . 0 0 "[ . 1]" 1
212 1 4 TRP HE3 1 8 ALA MB 3.400 . 6.000 4.173 3.756 4.474 . 0 0 "[ . 1]" 1
213 1 4 TRP HH2 1 7 LEU MD1 3.400 . 6.500 6.583 6.556 6.615 0.115 1 0 "[ . 1]" 1
214 1 4 TRP HH2 1 5 LEU MD1 3.400 . 6.500 6.559 6.517 6.584 0.084 9 0 "[ . 1]" 1
215 1 4 TRP HH2 1 5 LEU MD2 3.400 . 6.500 4.176 3.988 4.369 . 0 0 "[ . 1]" 1
216 1 4 TRP HZ3 1 7 LEU MD1 3.400 . 6.000 4.790 4.764 4.828 . 0 0 "[ . 1]" 1
217 1 4 TRP HZ3 1 7 LEU MD2 3.400 . 6.000 6.053 6.029 6.087 0.087 5 0 "[ . 1]" 1
218 1 4 TRP HZ3 1 8 ALA MB 3.400 . 6.000 3.058 2.304 3.463 . 0 0 "[ . 1]" 1
219 1 8 ALA HA 1 11 PRO HA 3.400 . 5.500 5.008 4.927 5.072 . 0 0 "[ . 1]" 1
220 1 7 LEU HA 1 11 PRO HA 3.400 . 5.500 3.895 3.678 4.092 . 0 0 "[ . 1]" 1
221 1 2 GLY H 1 2 GLY HA3 2.200 . 2.800 2.623 2.569 2.648 . 0 0 "[ . 1]" 1
222 1 2 GLY H 1 2 GLY HA2 2.200 . 2.800 2.901 2.889 2.928 0.128 3 0 "[ . 1]" 1
223 1 2 GLY HA3 1 3 TRP H 2.200 . 2.800 2.045 2.032 2.054 . 0 0 "[ . 1]" 1
224 1 2 GLY HA2 1 3 TRP H 2.200 . 2.800 3.034 3.019 3.046 0.246 5 0 "[ . 1]" 1
225 1 2 GLY HA3 1 4 TRP HE1 3.400 . 5.500 4.979 4.756 5.121 . 0 0 "[ . 1]" 1
226 1 2 GLY HA2 1 4 TRP HE1 3.400 . 5.500 5.243 5.141 5.307 . 0 0 "[ . 1]" 1
227 1 2 GLY H 1 4 TRP HE1 3.400 . 5.500 2.513 2.360 2.602 . 0 0 "[ . 1]" 1
228 1 2 GLY HA3 1 5 LEU H 3.400 . 6.000 5.105 4.969 5.172 . 0 0 "[ . 1]" 1
229 1 2 GLY HA2 1 5 LEU H 3.400 . 6.000 5.198 5.126 5.259 . 0 0 "[ . 1]" 1
230 1 2 GLY H 1 3 TRP H 2.600 . 3.500 3.800 3.785 3.817 0.317 4 0 "[ . 1]" 1
231 1 2 GLY HA3 1 4 TRP H 3.400 . 5.500 3.552 3.466 3.624 . 0 0 "[ . 1]" 1
232 1 2 GLY HA2 1 4 TRP H 3.400 . 5.500 4.647 4.620 4.672 . 0 0 "[ . 1]" 1
233 1 2 GLY H 1 5 LEU QB 3.400 . 5.500 4.978 4.906 5.049 . 0 0 "[ . 1]" 1
234 1 2 GLY H 1 5 LEU HG 2.600 . 3.500 3.298 3.097 3.497 . 0 0 "[ . 1]" 1
235 1 2 GLY QA 1 3 TRP HD1 3.400 . 6.000 5.105 5.029 5.155 . 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 47
_Distance_constraint_stats_list.Viol_count 77
_Distance_constraint_stats_list.Viol_total 119.703
_Distance_constraint_stats_list.Viol_max 0.325
_Distance_constraint_stats_list.Viol_rms 0.0650
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0255
_Distance_constraint_stats_list.Viol_average_violations_only 0.1555
_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 2 GLY 0.000 0.000 . 0 "[ . 1]"
1 3 TRP 0.000 0.000 . 0 "[ . 1]"
1 4 TRP 2.515 0.268 2 0 "[ . 1]"
1 5 LEU 0.925 0.106 6 0 "[ . 1]"
1 6 ALA 0.000 0.000 . 0 "[ . 1]"
1 7 LEU 7.299 0.268 2 0 "[ . 1]"
1 8 ALA 1.922 0.258 8 0 "[ . 1]"
1 9 LEU 0.000 0.000 . 0 "[ . 1]"
1 11 PRO 0.000 0.000 . 0 "[ . 1]"
1 14 ALA 0.000 0.000 . 0 "[ . 1]"
1 15 LEU 0.000 0.000 . 0 "[ . 1]"
1 16 ALA 0.000 0.000 . 0 "[ . 1]"
1 17 LEU 3.030 0.325 6 0 "[ . 1]"
1 18 TRP 3.412 0.325 6 0 "[ . 1]"
1 19 TRP 0.716 0.093 9 0 "[ . 1]"
1 20 ALA 0.000 0.000 . 0 "[ . 1]"
1 21 ETA 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 1 4 TRP H 1 4 TRP QB 2.200 . 2.800 2.145 2.123 2.197 . 0 0 "[ . 1]" 2
2 1 18 TRP QB 1 19 TRP H 2.200 . 2.800 2.872 2.848 2.893 0.093 9 0 "[ . 1]" 2
3 1 15 LEU HA 1 18 TRP QB 3.400 . 5.500 3.529 3.410 3.621 . 0 0 "[ . 1]" 2
4 1 17 LEU H 1 18 TRP QB 3.400 . 6.000 4.570 4.529 4.600 . 0 0 "[ . 1]" 2
5 1 18 TRP QB 1 18 TRP HE3 3.400 . 3.500 2.503 2.485 2.516 . 0 0 "[ . 1]" 2
6 1 18 TRP HE3 1 19 TRP QB 3.400 . 5.500 2.633 2.576 2.675 . 0 0 "[ . 1]" 2
7 1 18 TRP HZ3 1 19 TRP QB 3.400 . 6.000 2.316 2.308 2.325 . 0 0 "[ . 1]" 2
8 1 5 LEU QB 1 5 LEU QD 2.200 . 2.800 1.910 1.906 1.915 . 0 0 "[ . 1]" 2
9 1 7 LEU HA 1 7 LEU QD 2.200 . 3.500 2.246 2.236 2.259 . 0 0 "[ . 1]" 2
10 1 3 TRP HE3 1 7 LEU QD 3.400 . 6.500 6.111 5.877 6.321 . 0 0 "[ . 1]" 2
11 1 9 LEU HA 1 9 LEU QD 3.400 . 6.000 2.196 2.106 2.461 . 0 0 "[ . 1]" 2
12 1 15 LEU QD 1 19 TRP HE1 3.400 . 6.500 5.583 5.400 5.776 . 0 0 "[ . 1]" 2
13 1 7 LEU QB 1 7 LEU MD1 2.600 . 4.000 2.102 2.092 2.119 . 0 0 "[ . 1]" 2
14 1 7 LEU QB 1 7 LEU MD2 2.600 . 4.000 2.181 2.177 2.184 . 0 0 "[ . 1]" 2
15 1 17 LEU QD 1 20 ALA H 3.400 . 6.500 5.351 5.022 5.657 . 0 0 "[ . 1]" 2
16 1 17 LEU HA 1 17 LEU QD 2.600 . 4.000 2.293 1.969 2.439 . 0 0 "[ . 1]" 2
17 1 7 LEU QD 1 11 PRO QG 3.400 . 6.000 5.272 4.553 5.799 . 0 0 "[ . 1]" 2
18 1 15 LEU QD 1 18 TRP HZ3 3.400 . 6.000 2.238 2.075 2.837 . 0 0 "[ . 1]" 2
19 1 4 TRP HE3 1 5 LEU MD2 3.400 . 6.000 4.962 4.672 5.175 . 0 0 "[ . 1]" 2
20 1 4 TRP HE3 1 5 LEU MD1 3.400 . 6.500 6.593 6.580 6.606 0.106 6 0 "[ . 1]" 2
21 1 7 LEU HB3 1 7 LEU HG 2.200 . 2.800 3.008 3.002 3.010 0.210 8 0 "[ . 1]" 2
22 1 7 LEU HB2 1 7 LEU HG 2.600 . 4.000 2.604 2.587 2.611 . 0 0 "[ . 1]" 2
23 1 14 ALA HA 1 17 LEU HB2 2.600 . 4.000 2.350 2.327 2.388 . 0 0 "[ . 1]" 2
24 1 7 LEU HB2 1 8 ALA H 2.200 . 2.800 2.985 2.727 3.058 0.258 8 0 "[ . 1]" 2
25 1 17 LEU HB2 1 18 TRP H 2.200 . 2.800 2.703 2.490 2.944 0.144 8 0 "[ . 1]" 2
26 1 14 ALA HA 1 17 LEU MD2 3.400 . 6.000 3.065 2.488 4.509 . 0 0 "[ . 1]" 2
27 1 14 ALA HA 1 17 LEU MD1 3.400 . 6.000 3.139 2.152 4.792 . 0 0 "[ . 1]" 2
28 1 17 LEU MD1 1 18 TRP H 2.600 . 4.000 4.255 4.125 4.325 0.325 6 0 "[ . 1]" 2
29 1 2 GLY H 1 5 LEU MD1 2.600 . 4.000 3.691 3.619 3.795 . 0 0 "[ . 1]" 2
30 1 2 GLY H 1 5 LEU MD2 3.400 . 6.000 4.437 4.069 4.766 . 0 0 "[ . 1]" 2
31 1 7 LEU HA 1 7 LEU HB2 2.200 . 2.800 2.971 2.965 2.985 0.185 2 0 "[ . 1]" 2
32 1 17 LEU HA 1 17 LEU HB3 2.200 . 2.800 2.764 2.663 2.889 0.089 8 0 "[ . 1]" 2
33 1 17 LEU HB2 1 17 LEU QD 2.600 . 4.000 2.155 2.114 2.226 . 0 0 "[ . 1]" 2
34 1 17 LEU H 1 17 LEU MD1 2.600 . 4.000 2.668 2.197 4.139 0.139 8 0 "[ . 1]" 2
35 1 17 LEU H 1 17 LEU MD2 2.600 . 4.000 3.853 2.812 4.046 0.046 5 0 "[ . 1]" 2
36 1 21 ETA HA1 1 21 ETA HB1 2.200 . 2.800 2.006 1.981 2.040 . 0 0 "[ . 1]" 2
37 1 16 ALA MB 1 19 TRP HB3 3.400 . 6.500 3.980 3.952 4.031 . 0 0 "[ . 1]" 2
38 1 19 TRP HB3 1 20 ALA MB 3.400 . 6.500 3.525 3.503 3.543 . 0 0 "[ . 1]" 2
39 1 16 ALA MB 1 19 TRP HB2 3.400 . 6.000 5.078 5.033 5.161 . 0 0 "[ . 1]" 2
40 1 19 TRP HB2 1 20 ALA MB 3.400 . 6.000 4.990 4.970 5.003 . 0 0 "[ . 1]" 2
41 1 20 ALA MB 1 21 ETA HB1 3.400 . 6.500 4.240 3.505 4.584 . 0 0 "[ . 1]" 2
42 1 20 ALA MB 1 21 ETA HA1 3.400 . 6.500 3.767 3.491 4.008 . 0 0 "[ . 1]" 2
43 1 3 TRP HB3 1 6 ALA MB 3.400 . 6.500 5.946 5.820 6.042 . 0 0 "[ . 1]" 2
44 1 3 TRP HB2 1 6 ALA MB 3.400 . 6.500 5.089 4.924 5.236 . 0 0 "[ . 1]" 2
45 1 4 TRP HB3 1 6 ALA MB 3.400 . 6.500 6.305 6.176 6.389 . 0 0 "[ . 1]" 2
46 1 15 LEU MD1 1 19 TRP HB3 3.400 . 6.500 3.860 3.385 5.100 . 0 0 "[ . 1]" 2
47 1 4 TRP HA 1 7 LEU HB2 2.600 . 3.500 3.659 3.636 3.768 0.268 2 0 "[ . 1]" 2
stop_
save_
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