NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
584158 |
2run   |
11581 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2run
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 149
_Distance_constraint_stats_list.Viol_count 482
_Distance_constraint_stats_list.Viol_total 1504.507
_Distance_constraint_stats_list.Viol_max 0.455
_Distance_constraint_stats_list.Viol_rms 0.0717
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0252
_Distance_constraint_stats_list.Viol_average_violations_only 0.1561
_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 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 LYS 5.497 0.177 1 0 "[ . 1 . 2]"
1 4 TYR 21.333 0.278 16 0 "[ . 1 . 2]"
1 5 GLU 2.903 0.081 12 0 "[ . 1 . 2]"
1 6 GLN 2.702 0.126 16 0 "[ . 1 . 2]"
1 7 TYR 20.384 0.278 16 0 "[ . 1 . 2]"
1 8 ILE 5.735 0.186 17 0 "[ . 1 . 2]"
1 9 LYS 3.287 0.168 8 0 "[ . 1 . 2]"
1 10 TRP 23.068 0.383 8 0 "[ . 1 . 2]"
1 11 PRO 8.261 0.383 8 0 "[ . 1 . 2]"
1 12 TRP 6.512 0.254 1 0 "[ . 1 . 2]"
1 13 TYR 7.021 0.190 1 0 "[ . 1 . 2]"
1 14 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 TRP 0.931 0.190 1 0 "[ . 1 . 2]"
1 16 LEU 8.351 0.455 1 0 "[ . 1 . 2]"
1 17 GLY 2.803 0.143 1 0 "[ . 1 . 2]"
1 18 PHE 8.351 0.455 1 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 GLY H 1 3 LYS H . . 3.000 2.246 2.044 2.499 . 0 0 "[ . 1 . 2]" 1
2 1 2 GLY QA 1 3 LYS H . . 3.500 2.875 2.874 2.877 . 0 0 "[ . 1 . 2]" 1
3 1 2 GLY QA 1 4 TYR H . . 4.500 3.958 3.904 3.984 . 0 0 "[ . 1 . 2]" 1
4 1 2 GLY QA 1 5 GLU H . . 3.800 3.652 3.559 3.698 . 0 0 "[ . 1 . 2]" 1
5 1 2 GLY QA 1 6 GLN H . . 4.500 4.425 4.377 4.449 . 0 0 "[ . 1 . 2]" 1
6 1 3 LYS H 1 3 LYS HA . . 3.000 2.922 2.912 2.927 . 0 0 "[ . 1 . 2]" 1
7 1 3 LYS H 1 3 LYS QB . . 3.500 2.175 2.146 2.190 . 0 0 "[ . 1 . 2]" 1
8 1 3 LYS H 1 3 LYS HG2 . . 5.000 4.321 3.762 4.683 . 0 0 "[ . 1 . 2]" 1
9 1 3 LYS H 1 3 LYS HG3 . . 5.000 4.187 3.767 4.487 . 0 0 "[ . 1 . 2]" 1
10 1 3 LYS H 1 4 TYR H . . 3.000 2.218 2.191 2.271 . 0 0 "[ . 1 . 2]" 1
11 1 3 LYS H 1 4 TYR HA . . 5.000 4.910 4.887 4.955 . 0 0 "[ . 1 . 2]" 1
12 1 3 LYS H 1 4 TYR QD . . 5.000 3.608 3.583 3.657 . 0 0 "[ . 1 . 2]" 1
13 1 3 LYS H 1 4 TYR QE . . 5.000 3.826 3.814 3.850 . 0 0 "[ . 1 . 2]" 1
14 1 3 LYS HA 1 4 TYR H . . 3.500 3.519 3.518 3.521 0.021 1 0 "[ . 1 . 2]" 1
15 1 3 LYS HA 1 5 GLU H . . 5.000 4.906 4.885 4.984 . 0 0 "[ . 1 . 2]" 1
16 1 3 LYS HA 1 6 GLN H . . 4.250 3.809 3.806 3.823 . 0 0 "[ . 1 . 2]" 1
17 1 3 LYS HA 1 7 TYR H . . 4.500 4.586 4.577 4.588 0.088 11 0 "[ . 1 . 2]" 1
18 1 3 LYS QB 1 4 TYR H . . 5.000 2.783 2.778 2.785 . 0 0 "[ . 1 . 2]" 1
19 1 3 LYS QB 1 4 TYR QD . . 4.200 3.772 3.770 3.775 . 0 0 "[ . 1 . 2]" 1
20 1 3 LYS QB 1 4 TYR QE . . 4.200 3.915 3.913 3.920 . 0 0 "[ . 1 . 2]" 1
21 1 3 LYS QB 1 5 GLU H . . 5.000 4.953 4.941 4.998 . 0 0 "[ . 1 . 2]" 1
22 1 3 LYS QB 1 7 TYR QD . . 4.200 3.731 3.720 3.733 . 0 0 "[ . 1 . 2]" 1
23 1 3 LYS QB 1 7 TYR QE . . 4.200 4.370 4.367 4.377 0.177 1 0 "[ . 1 . 2]" 1
24 1 4 TYR H 1 4 TYR HA . . 3.000 2.854 2.852 2.855 . 0 0 "[ . 1 . 2]" 1
25 1 4 TYR H 1 4 TYR QD . . 5.000 2.528 2.525 2.536 . 0 0 "[ . 1 . 2]" 1
26 1 4 TYR H 1 4 TYR QE . . 3.500 3.709 3.708 3.710 0.210 5 0 "[ . 1 . 2]" 1
27 1 4 TYR H 1 5 GLU H . . 3.000 2.651 2.642 2.690 . 0 0 "[ . 1 . 2]" 1
28 1 4 TYR H 1 5 GLU QB . . 5.000 4.663 4.597 4.969 . 0 0 "[ . 1 . 2]" 1
29 1 4 TYR H 1 5 GLU QG . . 5.000 4.226 3.672 4.374 . 0 0 "[ . 1 . 2]" 1
30 1 4 TYR H 1 6 GLN H . . 4.500 3.695 3.678 3.701 . 0 0 "[ . 1 . 2]" 1
31 1 4 TYR HA 1 5 GLU H . . 3.500 3.565 3.563 3.568 0.068 1 0 "[ . 1 . 2]" 1
32 1 4 TYR HA 1 6 GLN H . . 4.500 3.577 3.574 3.578 . 0 0 "[ . 1 . 2]" 1
33 1 4 TYR HA 1 7 TYR H . . 4.250 3.298 3.294 3.302 . 0 0 "[ . 1 . 2]" 1
34 1 4 TYR HA 1 7 TYR QD . . 5.000 2.169 2.162 2.179 . 0 0 "[ . 1 . 2]" 1
35 1 4 TYR HB2 1 5 GLU H . . 5.000 2.423 2.353 2.441 . 0 0 "[ . 1 . 2]" 1
36 1 4 TYR HB2 1 6 GLN H . . 5.000 4.435 4.395 4.445 . 0 0 "[ . 1 . 2]" 1
37 1 4 TYR HB2 1 7 TYR H . . 5.000 5.274 5.255 5.278 0.278 16 0 "[ . 1 . 2]" 1
38 1 4 TYR HB2 1 7 TYR QD . . 5.000 5.035 5.030 5.041 0.041 1 0 "[ . 1 . 2]" 1
39 1 4 TYR HB2 1 7 TYR QE . . 5.000 4.360 4.357 4.367 . 0 0 "[ . 1 . 2]" 1
40 1 4 TYR HB3 1 5 GLU H . . 5.000 3.841 3.793 3.853 . 0 0 "[ . 1 . 2]" 1
41 1 4 TYR HB3 1 6 GLN H . . 5.000 5.121 5.099 5.126 0.126 16 0 "[ . 1 . 2]" 1
42 1 4 TYR HB3 1 7 TYR H . . 5.000 5.263 5.261 5.265 0.265 19 0 "[ . 1 . 2]" 1
43 1 4 TYR HB3 1 7 TYR QD . . 5.000 4.200 4.192 4.213 . 0 0 "[ . 1 . 2]" 1
44 1 4 TYR HB3 1 7 TYR QE . . 5.000 2.859 2.855 2.871 . 0 0 "[ . 1 . 2]" 1
45 1 4 TYR QD 1 5 GLU H . . 4.000 2.774 2.737 2.785 . 0 0 "[ . 1 . 2]" 1
46 1 4 TYR QD 1 5 GLU HA . . 5.000 5.081 5.080 5.081 0.081 12 0 "[ . 1 . 2]" 1
47 1 4 TYR QD 1 5 GLU QG . . 5.000 3.106 2.924 3.394 . 0 0 "[ . 1 . 2]" 1
48 1 4 TYR QE 1 5 GLU QG . . 5.000 4.911 4.821 4.950 . 0 0 "[ . 1 . 2]" 1
49 1 5 GLU H 1 5 GLU HA . . 3.000 2.806 2.799 2.808 . 0 0 "[ . 1 . 2]" 1
50 1 5 GLU H 1 5 GLU QB . . 3.500 2.497 2.451 2.623 . 0 0 "[ . 1 . 2]" 1
51 1 5 GLU H 1 5 GLU QG . . 5.000 2.214 2.053 2.381 . 0 0 "[ . 1 . 2]" 1
52 1 5 GLU H 1 6 GLN H . . 3.000 2.691 2.687 2.708 . 0 0 "[ . 1 . 2]" 1
53 1 5 GLU H 1 7 TYR H . . 5.000 4.410 4.407 4.422 . 0 0 "[ . 1 . 2]" 1
54 1 5 GLU H 1 8 ILE MG . . 4.500 3.579 3.493 3.594 . 0 0 "[ . 1 . 2]" 1
55 1 5 GLU HA 1 6 GLN H . . 3.500 3.325 3.324 3.326 . 0 0 "[ . 1 . 2]" 1
56 1 5 GLU HA 1 7 TYR H . . 4.500 4.384 4.370 4.390 . 0 0 "[ . 1 . 2]" 1
57 1 5 GLU HA 1 8 ILE H . . 4.250 3.519 3.516 3.522 . 0 0 "[ . 1 . 2]" 1
58 1 5 GLU QB 1 6 GLN H . . 5.000 3.315 3.261 3.781 . 0 0 "[ . 1 . 2]" 1
59 1 5 GLU QG 1 6 GLN H . . 5.000 4.134 2.766 4.435 . 0 0 "[ . 1 . 2]" 1
60 1 6 GLN H 1 6 GLN HA . . 3.000 2.919 2.918 2.920 . 0 0 "[ . 1 . 2]" 1
61 1 6 GLN H 1 6 GLN QB . . 3.500 2.232 2.166 2.346 . 0 0 "[ . 1 . 2]" 1
62 1 6 GLN H 1 7 TYR H . . 3.000 2.224 2.222 2.228 . 0 0 "[ . 1 . 2]" 1
63 1 6 GLN H 1 7 TYR HB3 . . 5.000 4.498 4.494 4.504 . 0 0 "[ . 1 . 2]" 1
64 1 6 GLN H 1 8 ILE H . . 5.000 3.324 3.314 3.346 . 0 0 "[ . 1 . 2]" 1
65 1 6 GLN HA 1 7 TYR H . . 3.500 3.514 3.512 3.515 0.015 11 0 "[ . 1 . 2]" 1
66 1 6 GLN HA 1 8 ILE H . . 4.500 4.407 4.388 4.440 . 0 0 "[ . 1 . 2]" 1
67 1 6 GLN QB 1 7 TYR H . . 4.000 2.755 2.669 2.805 . 0 0 "[ . 1 . 2]" 1
68 1 6 GLN QB 1 7 TYR QD . . 4.500 4.269 4.190 4.308 . 0 0 "[ . 1 . 2]" 1
69 1 7 TYR H 1 7 TYR HA . . 3.000 2.931 2.931 2.933 . 0 0 "[ . 1 . 2]" 1
70 1 7 TYR H 1 7 TYR HB2 . . 3.500 3.678 3.677 3.678 0.178 18 0 "[ . 1 . 2]" 1
71 1 7 TYR H 1 7 TYR QD . . 5.200 2.891 2.884 2.909 . 0 0 "[ . 1 . 2]" 1
72 1 7 TYR H 1 8 ILE H . . 3.000 2.109 2.108 2.111 . 0 0 "[ . 1 . 2]" 1
73 1 7 TYR H 1 8 ILE MG . . 4.000 3.885 3.825 3.894 . 0 0 "[ . 1 . 2]" 1
74 1 7 TYR HA 1 8 ILE H . . 3.500 3.426 3.420 3.438 . 0 0 "[ . 1 . 2]" 1
75 1 7 TYR HA 1 10 TRP HD1 . . 4.500 2.048 2.017 2.372 . 0 0 "[ . 1 . 2]" 1
76 1 7 TYR HA 1 10 TRP HE1 . . 4.500 3.683 3.656 3.994 . 0 0 "[ . 1 . 2]" 1
77 1 7 TYR HB2 1 7 TYR QE . . 5.000 4.452 4.450 4.454 . 0 0 "[ . 1 . 2]" 1
78 1 7 TYR HB2 1 8 ILE H . . 5.000 4.280 4.255 4.293 . 0 0 "[ . 1 . 2]" 1
79 1 7 TYR HB3 1 7 TYR QE . . 5.000 4.392 4.391 4.393 . 0 0 "[ . 1 . 2]" 1
80 1 7 TYR HB3 1 8 ILE H . . 5.000 3.876 3.862 3.884 . 0 0 "[ . 1 . 2]" 1
81 1 7 TYR QE 1 8 ILE HA . . 5.000 3.621 3.566 3.644 . 0 0 "[ . 1 . 2]" 1
82 1 7 TYR QE 1 8 ILE HB . . 4.500 3.718 3.606 3.764 . 0 0 "[ . 1 . 2]" 1
83 1 8 ILE H 1 8 ILE HA . . 3.000 2.904 2.903 2.904 . 0 0 "[ . 1 . 2]" 1
84 1 8 ILE H 1 8 ILE HB . . 3.500 2.491 2.486 2.524 . 0 0 "[ . 1 . 2]" 1
85 1 8 ILE HA 1 9 LYS H . . 3.500 3.392 3.373 3.396 . 0 0 "[ . 1 . 2]" 1
86 1 8 ILE HA 1 10 TRP HD1 . . 5.000 5.107 5.105 5.131 0.131 1 0 "[ . 1 . 2]" 1
87 1 8 ILE HA 1 12 TRP H . . 4.500 4.680 4.577 4.686 0.186 17 0 "[ . 1 . 2]" 1
88 1 8 ILE HB 1 9 LYS H . . 5.000 4.017 4.007 4.080 . 0 0 "[ . 1 . 2]" 1
89 1 8 ILE MG 1 9 LYS H . . 5.000 2.399 2.394 2.431 . 0 0 "[ . 1 . 2]" 1
90 1 8 ILE MG 1 10 TRP H . . 4.500 4.222 4.219 4.237 . 0 0 "[ . 1 . 2]" 1
91 1 9 LYS H 1 9 LYS HA . . 3.000 2.872 2.860 2.873 . 0 0 "[ . 1 . 2]" 1
92 1 9 LYS H 1 9 LYS QD . . 5.000 3.979 3.741 4.187 . 0 0 "[ . 1 . 2]" 1
93 1 9 LYS H 1 9 LYS QE . . 5.000 4.596 4.085 4.868 . 0 0 "[ . 1 . 2]" 1
94 1 9 LYS H 1 9 LYS HG2 . . 5.000 2.204 1.964 2.509 . 0 0 "[ . 1 . 2]" 1
95 1 9 LYS H 1 10 TRP H . . 4.000 2.500 2.497 2.541 . 0 0 "[ . 1 . 2]" 1
96 1 9 LYS HA 1 9 LYS QZ . . 5.000 4.711 4.132 5.000 0.000 7 0 "[ . 1 . 2]" 1
97 1 9 LYS HA 1 10 TRP H . . 3.500 3.323 3.322 3.330 . 0 0 "[ . 1 . 2]" 1
98 1 9 LYS HA 1 12 TRP HE1 . . 5.000 4.733 4.501 4.752 . 0 0 "[ . 1 . 2]" 1
99 1 9 LYS HA 1 13 TYR H . . 4.000 4.164 4.126 4.168 0.168 8 0 "[ . 1 . 2]" 1
100 1 9 LYS HB2 1 10 TRP H . . 5.000 4.219 4.155 4.251 . 0 0 "[ . 1 . 2]" 1
101 1 9 LYS HB3 1 10 TRP H . . 5.000 4.316 4.289 4.354 . 0 0 "[ . 1 . 2]" 1
102 1 9 LYS HG2 1 10 TRP H . . 4.000 3.686 3.395 3.964 . 0 0 "[ . 1 . 2]" 1
103 1 10 TRP H 1 10 TRP HA . . 3.000 2.843 2.842 2.859 . 0 0 "[ . 1 . 2]" 1
104 1 10 TRP H 1 10 TRP HB2 . . 3.500 2.175 2.174 2.183 . 0 0 "[ . 1 . 2]" 1
105 1 10 TRP H 1 10 TRP HB3 . . 3.500 3.485 3.484 3.488 . 0 0 "[ . 1 . 2]" 1
106 1 10 TRP H 1 10 TRP HD1 . . 5.000 3.272 3.269 3.276 . 0 0 "[ . 1 . 2]" 1
107 1 10 TRP H 1 11 PRO HA . . 5.000 5.380 5.346 5.383 0.383 8 0 "[ . 1 . 2]" 1
108 1 10 TRP H 1 11 PRO QD . . 4.000 1.880 1.842 1.884 . 0 0 "[ . 1 . 2]" 1
109 1 10 TRP HA 1 10 TRP HD1 . . 5.000 4.125 4.114 4.127 . 0 0 "[ . 1 . 2]" 1
110 1 10 TRP HA 1 10 TRP HE1 . . 5.000 5.257 5.257 5.258 0.258 11 0 "[ . 1 . 2]" 1
111 1 10 TRP HA 1 13 TYR QE . . 5.000 4.841 4.835 4.946 . 0 0 "[ . 1 . 2]" 1
112 1 10 TRP HB2 1 10 TRP HD1 . . 3.000 2.574 2.573 2.580 . 0 0 "[ . 1 . 2]" 1
113 1 10 TRP HB3 1 10 TRP HD1 . . 3.500 3.711 3.709 3.721 0.221 1 0 "[ . 1 . 2]" 1
114 1 10 TRP HB3 1 10 TRP HE1 . . 5.000 5.199 5.197 5.203 0.203 1 0 "[ . 1 . 2]" 1
115 1 10 TRP HD1 1 11 PRO QD . . 5.000 3.971 3.936 3.974 . 0 0 "[ . 1 . 2]" 1
116 1 10 TRP HE3 1 11 PRO QD . . 5.000 4.885 4.868 4.887 . 0 0 "[ . 1 . 2]" 1
117 1 11 PRO QD 1 12 TRP HD1 . . 5.250 5.283 5.281 5.299 0.049 1 0 "[ . 1 . 2]" 1
118 1 12 TRP H 1 12 TRP HA . . 3.000 2.757 2.751 2.859 . 0 0 "[ . 1 . 2]" 1
119 1 12 TRP H 1 12 TRP HB2 . . 3.500 2.565 2.532 3.168 . 0 0 "[ . 1 . 2]" 1
120 1 12 TRP H 1 12 TRP HB3 . . 3.500 3.520 2.109 3.595 0.095 16 0 "[ . 1 . 2]" 1
121 1 12 TRP H 1 13 TYR H . . 3.000 2.774 2.477 2.791 . 0 0 "[ . 1 . 2]" 1
122 1 12 TRP H 1 14 VAL H . . 5.000 4.863 4.437 4.887 . 0 0 "[ . 1 . 2]" 1
123 1 12 TRP H 1 14 VAL MG2 . . 5.000 4.598 4.597 4.598 . 0 0 "[ . 1 . 2]" 1
124 1 12 TRP HA 1 12 TRP HD1 . . 5.000 4.742 4.702 4.745 . 0 0 "[ . 1 . 2]" 1
125 1 12 TRP HA 1 14 VAL H . . 4.500 4.478 4.392 4.483 . 0 0 "[ . 1 . 2]" 1
126 1 12 TRP HA 1 16 LEU H . . 4.800 4.103 4.076 4.607 . 0 0 "[ . 1 . 2]" 1
127 1 12 TRP HB2 1 12 TRP HD1 . . 3.500 2.866 2.819 3.754 0.254 1 0 "[ . 1 . 2]" 1
128 1 12 TRP HB2 1 12 TRP HE1 . . 5.000 4.862 4.842 5.216 0.216 1 0 "[ . 1 . 2]" 1
129 1 12 TRP HB2 1 13 TYR H . . 5.000 2.907 2.827 4.381 . 0 0 "[ . 1 . 2]" 1
130 1 12 TRP HB3 1 13 TYR H . . 5.000 3.775 3.365 3.798 . 0 0 "[ . 1 . 2]" 1
131 1 13 TYR H 1 13 TYR HA . . 3.000 2.718 2.711 2.838 . 0 0 "[ . 1 . 2]" 1
132 1 13 TYR H 1 15 TRP HB3 . . 5.300 5.347 5.338 5.490 0.190 1 0 "[ . 1 . 2]" 1
133 1 13 TYR HA 1 17 GLY H . . 4.500 4.640 4.639 4.643 0.143 1 0 "[ . 1 . 2]" 1
134 1 13 TYR QE 1 17 GLY QA . . 5.000 4.113 3.920 4.127 . 0 0 "[ . 1 . 2]" 1
135 1 14 VAL H 1 14 VAL HA . . 3.000 2.702 2.697 2.703 . 0 0 "[ . 1 . 2]" 1
136 1 14 VAL HA 1 18 PHE H . . 4.500 4.352 4.294 4.357 . 0 0 "[ . 1 . 2]" 1
137 1 14 VAL HB 1 15 TRP H . . 4.500 3.873 3.869 3.918 . 0 0 "[ . 1 . 2]" 1
138 1 14 VAL MG2 1 18 PHE QD . . 5.000 4.746 4.724 4.748 . 0 0 "[ . 1 . 2]" 1
139 1 15 TRP H 1 15 TRP HA . . 3.000 2.908 2.907 2.909 . 0 0 "[ . 1 . 2]" 1
140 1 15 TRP HA 1 15 TRP HD1 . . 5.000 4.161 2.510 4.866 . 0 0 "[ . 1 . 2]" 1
141 1 16 LEU H 1 16 LEU HA . . 3.000 2.943 2.941 2.944 . 0 0 "[ . 1 . 2]" 1
142 1 16 LEU H 1 16 LEU HG . . 5.000 4.409 4.185 4.974 . 0 0 "[ . 1 . 2]" 1
143 1 16 LEU QB 1 17 GLY H . . 5.000 3.807 3.803 3.853 . 0 0 "[ . 1 . 2]" 1
144 1 16 LEU QB 1 18 PHE H . . 5.000 4.854 4.853 4.857 . 0 0 "[ . 1 . 2]" 1
145 1 16 LEU QB 1 18 PHE QD . . 4.200 4.618 4.615 4.655 0.455 1 0 "[ . 1 . 2]" 1
146 1 17 GLY H 1 18 PHE H . . 3.000 2.404 2.386 2.407 . 0 0 "[ . 1 . 2]" 1
147 1 17 GLY QA 1 18 PHE H . . 3.500 2.912 2.905 2.913 . 0 0 "[ . 1 . 2]" 1
148 1 18 PHE H 1 18 PHE HA . . 3.000 2.745 2.744 2.749 . 0 0 "[ . 1 . 2]" 1
149 1 18 PHE H 1 18 PHE QD . . 4.500 2.080 2.065 2.082 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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