NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
572756 |
2mdb   |
11538 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mdb
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 156
_Distance_constraint_stats_list.Viol_count 206
_Distance_constraint_stats_list.Viol_total 198.829
_Distance_constraint_stats_list.Viol_max 0.195
_Distance_constraint_stats_list.Viol_rms 0.0153
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0032
_Distance_constraint_stats_list.Viol_average_violations_only 0.0483
_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 1 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 TRP 1.264 0.081 8 0 "[ . 1 . 2]"
1 3 CYS 1.380 0.120 5 0 "[ . 1 . 2]"
1 4 PHE 1.151 0.173 4 0 "[ . 1 . 2]"
1 5 ARG 1.831 0.181 6 0 "[ . 1 . 2]"
1 6 VAL 0.499 0.119 17 0 "[ . 1 . 2]"
1 7 CYS 0.599 0.080 8 0 "[ . 1 . 2]"
1 8 TYR 1.430 0.195 16 0 "[ . 1 . 2]"
1 9 ARG 2.010 0.152 16 0 "[ . 1 . 2]"
1 10 GLY 1.494 0.195 16 0 "[ . 1 . 2]"
1 11 ILE 1.170 0.086 2 0 "[ . 1 . 2]"
1 12 CYS 0.472 0.068 11 0 "[ . 1 . 2]"
1 13 TYR 1.252 0.173 10 0 "[ . 1 . 2]"
1 14 ARG 2.091 0.181 6 0 "[ . 1 . 2]"
1 15 ARG 0.621 0.120 5 0 "[ . 1 . 2]"
1 16 CYS 0.574 0.083 1 0 "[ . 1 . 2]"
1 17 ARG 0.572 0.083 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 1 LYS HA 1 2 TRP H 5.000 . 5.000 2.561 2.161 3.486 . 0 0 "[ . 1 . 2]" 1
2 1 1 LYS QB 1 2 TRP H 5.000 . 5.000 3.674 2.824 4.059 . 0 0 "[ . 1 . 2]" 1
3 1 2 TRP H 1 2 TRP HA 3.000 . 3.000 2.949 2.860 2.973 . 0 0 "[ . 1 . 2]" 1
4 1 2 TRP H 1 3 CYS H 5.000 . 5.000 4.379 4.040 4.501 . 0 0 "[ . 1 . 2]" 1
5 1 2 TRP H 1 3 CYS HA 5.000 . 5.000 4.914 4.494 5.080 0.080 18 0 "[ . 1 . 2]" 1
6 1 2 TRP H 1 17 ARG H 5.000 . 5.000 4.394 3.548 5.081 0.081 8 0 "[ . 1 . 2]" 1
7 1 2 TRP HA 1 2 TRP HD1 4.000 . 4.000 3.411 2.346 4.079 0.079 2 0 "[ . 1 . 2]" 1
8 1 2 TRP HA 1 2 TRP HE3 5.000 . 5.000 3.951 3.038 5.061 0.061 6 0 "[ . 1 . 2]" 1
9 1 2 TRP HA 1 3 CYS H 2.500 . 2.500 2.204 2.143 2.353 . 0 0 "[ . 1 . 2]" 1
10 1 2 TRP HA 1 3 CYS HB2 5.000 . 5.000 4.528 4.182 4.867 . 0 0 "[ . 1 . 2]" 1
11 1 2 TRP QB 1 3 CYS H 5.000 . 5.000 3.191 2.813 3.818 . 0 0 "[ . 1 . 2]" 1
12 1 2 TRP QB 1 4 PHE HZ 6.000 . 6.000 3.540 2.379 4.432 . 0 0 "[ . 1 . 2]" 1
13 1 3 CYS H 1 3 CYS HA 3.000 . 3.000 2.950 2.895 2.970 . 0 0 "[ . 1 . 2]" 1
14 1 3 CYS H 1 3 CYS HB2 4.000 . 4.000 2.642 2.428 3.169 . 0 0 "[ . 1 . 2]" 1
15 1 3 CYS H 1 3 CYS HB3 4.000 . 4.000 3.425 2.693 3.802 . 0 0 "[ . 1 . 2]" 1
16 1 3 CYS H 1 4 PHE H 5.000 . 5.000 4.520 4.393 4.603 . 0 0 "[ . 1 . 2]" 1
17 1 3 CYS HA 1 4 PHE H 2.500 . 2.500 2.297 2.212 2.424 . 0 0 "[ . 1 . 2]" 1
18 1 3 CYS HA 1 4 PHE HD2 4.000 . 4.000 3.527 3.252 3.785 . 0 0 "[ . 1 . 2]" 1
19 1 3 CYS HA 1 4 PHE HE2 5.000 . 5.000 4.661 4.253 4.913 . 0 0 "[ . 1 . 2]" 1
20 1 3 CYS HA 1 15 ARG H 5.000 . 5.000 4.617 4.326 4.952 . 0 0 "[ . 1 . 2]" 1
21 1 3 CYS HA 1 16 CYS H 5.000 . 5.000 4.790 4.446 4.976 . 0 0 "[ . 1 . 2]" 1
22 1 3 CYS HA 1 16 CYS HA 3.000 . 3.000 2.396 2.311 2.529 . 0 0 "[ . 1 . 2]" 1
23 1 3 CYS HA 1 16 CYS HB3 5.000 . 5.000 4.051 3.464 4.355 . 0 0 "[ . 1 . 2]" 1
24 1 3 CYS HA 1 17 ARG H 4.000 . 4.000 3.866 3.504 4.036 0.036 13 0 "[ . 1 . 2]" 1
25 1 3 CYS HB2 1 4 PHE H 4.000 . 4.000 3.875 3.464 4.119 0.119 3 0 "[ . 1 . 2]" 1
26 1 3 CYS HB2 1 16 CYS HA 5.000 . 5.000 4.316 2.777 5.064 0.064 4 0 "[ . 1 . 2]" 1
27 1 3 CYS HB3 1 4 PHE H 4.000 . 4.000 2.992 2.410 3.775 . 0 0 "[ . 1 . 2]" 1
28 1 3 CYS HB3 1 15 ARG H 5.000 . 5.000 4.138 3.193 5.120 0.120 5 0 "[ . 1 . 2]" 1
29 1 3 CYS HB3 1 16 CYS HA 5.000 . 5.000 3.897 3.546 4.468 . 0 0 "[ . 1 . 2]" 1
30 1 4 PHE H 1 5 ARG HA 5.000 . 5.000 4.973 4.826 5.173 0.173 4 0 "[ . 1 . 2]" 1
31 1 4 PHE H 1 14 ARG HA 5.000 . 5.000 4.594 4.196 4.925 . 0 0 "[ . 1 . 2]" 1
32 1 4 PHE H 1 15 ARG H 4.000 . 4.000 2.896 2.592 3.137 . 0 0 "[ . 1 . 2]" 1
33 1 4 PHE H 1 15 ARG HA 5.000 . 5.000 4.805 4.463 5.044 0.044 8 0 "[ . 1 . 2]" 1
34 1 4 PHE H 1 16 CYS HA 4.000 . 4.000 3.628 3.172 3.862 . 0 0 "[ . 1 . 2]" 1
35 1 4 PHE HA 1 5 ARG H 2.500 . 2.500 2.252 2.133 2.430 . 0 0 "[ . 1 . 2]" 1
36 1 4 PHE HA 1 15 ARG H 5.000 . 5.000 4.836 4.573 5.041 0.041 15 0 "[ . 1 . 2]" 1
37 1 4 PHE QB 1 5 ARG H 5.000 . 5.000 2.887 2.621 3.890 . 0 0 "[ . 1 . 2]" 1
38 1 4 PHE QB 1 5 ARG HA 5.000 . 5.000 4.062 3.955 4.315 . 0 0 "[ . 1 . 2]" 1
39 1 4 PHE QB 1 15 ARG H 5.000 . 5.000 3.849 3.266 4.589 . 0 0 "[ . 1 . 2]" 1
40 1 5 ARG H 1 5 ARG HA 3.000 . 3.000 2.940 2.895 2.972 . 0 0 "[ . 1 . 2]" 1
41 1 5 ARG H 1 5 ARG HB2 4.000 . 4.000 3.592 2.978 3.938 . 0 0 "[ . 1 . 2]" 1
42 1 5 ARG H 1 5 ARG HB3 4.000 . 4.000 3.146 2.612 3.634 . 0 0 "[ . 1 . 2]" 1
43 1 5 ARG H 1 5 ARG QG 5.000 . 5.000 2.974 1.962 4.109 . 0 0 "[ . 1 . 2]" 1
44 1 5 ARG H 1 6 VAL HB 5.000 . 5.000 4.795 4.364 5.048 0.048 2 0 "[ . 1 . 2]" 1
45 1 5 ARG HA 1 6 VAL H 2.500 . 2.500 2.220 2.140 2.349 . 0 0 "[ . 1 . 2]" 1
46 1 5 ARG HA 1 13 TYR H 5.000 . 5.000 4.206 3.647 4.743 . 0 0 "[ . 1 . 2]" 1
47 1 5 ARG HA 1 14 ARG H 5.000 . 5.000 5.003 4.529 5.181 0.181 6 0 "[ . 1 . 2]" 1
48 1 5 ARG HA 1 15 ARG H 4.000 . 4.000 3.835 3.302 4.082 0.082 14 0 "[ . 1 . 2]" 1
49 1 5 ARG HB2 1 6 VAL H 5.000 . 5.000 3.784 2.885 4.621 . 0 0 "[ . 1 . 2]" 1
50 1 5 ARG HB3 1 6 VAL H 5.000 . 5.000 4.258 3.971 4.551 . 0 0 "[ . 1 . 2]" 1
51 1 5 ARG HB3 1 14 ARG HA 5.000 . 5.000 3.566 2.420 5.074 0.074 20 0 "[ . 1 . 2]" 1
52 1 6 VAL H 1 6 VAL HA 3.000 . 3.000 2.953 2.936 2.975 . 0 0 "[ . 1 . 2]" 1
53 1 6 VAL H 1 6 VAL HB 4.000 . 4.000 3.046 2.550 3.411 . 0 0 "[ . 1 . 2]" 1
54 1 6 VAL H 1 7 CYS HA 5.000 . 5.000 4.765 4.681 4.882 . 0 0 "[ . 1 . 2]" 1
55 1 6 VAL H 1 12 CYS HA 5.000 . 5.000 4.375 3.516 4.973 . 0 0 "[ . 1 . 2]" 1
56 1 6 VAL H 1 13 TYR H 4.000 . 4.000 3.373 2.752 4.069 0.069 13 0 "[ . 1 . 2]" 1
57 1 6 VAL H 1 14 ARG HA 5.000 . 5.000 4.631 3.896 5.119 0.119 17 0 "[ . 1 . 2]" 1
58 1 6 VAL HA 1 7 CYS H 2.500 . 2.500 2.190 2.147 2.256 . 0 0 "[ . 1 . 2]" 1
59 1 6 VAL HA 1 7 CYS HA 5.000 . 5.000 4.405 4.370 4.448 . 0 0 "[ . 1 . 2]" 1
60 1 6 VAL HB 1 7 CYS H 5.000 . 5.000 4.122 3.926 4.270 . 0 0 "[ . 1 . 2]" 1
61 1 6 VAL QG 1 7 CYS H 5.000 . 5.000 2.347 2.079 2.501 . 0 0 "[ . 1 . 2]" 1
62 1 7 CYS H 1 7 CYS HA 3.000 . 3.000 2.946 2.915 2.976 . 0 0 "[ . 1 . 2]" 1
63 1 7 CYS H 1 7 CYS HB2 4.000 . 4.000 2.572 2.148 2.960 . 0 0 "[ . 1 . 2]" 1
64 1 7 CYS H 1 7 CYS HB3 4.000 . 4.000 3.532 2.874 3.788 . 0 0 "[ . 1 . 2]" 1
65 1 7 CYS H 1 8 TYR H 5.000 . 5.000 4.433 4.200 4.588 . 0 0 "[ . 1 . 2]" 1
66 1 7 CYS H 1 12 CYS HA 5.000 . 5.000 4.399 3.805 4.920 . 0 0 "[ . 1 . 2]" 1
67 1 7 CYS HA 1 8 TYR H 2.500 . 2.500 2.182 2.138 2.279 . 0 0 "[ . 1 . 2]" 1
68 1 7 CYS HA 1 9 ARG H 5.000 . 5.000 4.482 3.386 5.062 0.062 9 0 "[ . 1 . 2]" 1
69 1 7 CYS HA 1 10 GLY H 5.000 . 5.000 4.500 3.809 4.975 . 0 0 "[ . 1 . 2]" 1
70 1 7 CYS HA 1 11 ILE H 5.000 . 5.000 4.263 3.628 4.844 . 0 0 "[ . 1 . 2]" 1
71 1 7 CYS HA 1 12 CYS H 5.000 . 5.000 4.406 3.948 4.940 . 0 0 "[ . 1 . 2]" 1
72 1 7 CYS HA 1 12 CYS HA 3.000 . 3.000 2.405 2.307 2.801 . 0 0 "[ . 1 . 2]" 1
73 1 7 CYS HA 1 12 CYS HB3 5.000 . 5.000 4.247 3.265 4.744 . 0 0 "[ . 1 . 2]" 1
74 1 7 CYS HA 1 13 TYR H 4.000 . 4.000 3.904 3.680 4.060 0.060 19 0 "[ . 1 . 2]" 1
75 1 7 CYS HB2 1 12 CYS HA 5.000 . 5.000 4.370 2.670 5.034 0.034 11 0 "[ . 1 . 2]" 1
76 1 7 CYS HB3 1 8 TYR H 4.000 . 4.000 3.433 2.779 4.024 0.024 8 0 "[ . 1 . 2]" 1
77 1 7 CYS HB3 1 11 ILE H 5.000 . 5.000 4.217 3.438 5.080 0.080 8 0 "[ . 1 . 2]" 1
78 1 7 CYS HB3 1 12 CYS HA 5.000 . 5.000 3.982 3.414 4.578 . 0 0 "[ . 1 . 2]" 1
79 1 8 TYR H 1 8 TYR HA 3.000 . 3.000 2.933 2.850 2.971 . 0 0 "[ . 1 . 2]" 1
80 1 8 TYR H 1 9 ARG HA 5.000 . 5.000 4.930 4.607 5.125 0.125 10 0 "[ . 1 . 2]" 1
81 1 8 TYR H 1 10 GLY H 4.000 . 4.000 3.481 2.714 4.060 0.060 17 0 "[ . 1 . 2]" 1
82 1 8 TYR H 1 11 ILE H 4.000 . 4.000 3.358 2.956 3.902 . 0 0 "[ . 1 . 2]" 1
83 1 8 TYR H 1 11 ILE HB 5.000 . 5.000 4.317 3.233 5.063 0.063 3 0 "[ . 1 . 2]" 1
84 1 8 TYR H 1 12 CYS HA 5.000 . 5.000 4.037 3.574 4.510 . 0 0 "[ . 1 . 2]" 1
85 1 8 TYR HA 1 9 ARG H 4.000 . 4.000 3.500 2.752 3.576 . 0 0 "[ . 1 . 2]" 1
86 1 8 TYR HA 1 10 GLY H 5.000 . 5.000 4.372 3.440 5.195 0.195 16 0 "[ . 1 . 2]" 1
87 1 8 TYR QB 1 9 ARG H 5.000 . 5.000 2.189 1.774 3.885 0.026 1 0 "[ . 1 . 2]" 1
88 1 8 TYR QD 1 9 ARG H 6.000 . 6.000 3.737 2.303 4.928 . 0 0 "[ . 1 . 2]" 1
89 1 9 ARG H 1 9 ARG HA 3.000 . 3.000 2.893 2.298 2.970 . 0 0 "[ . 1 . 2]" 1
90 1 9 ARG H 1 9 ARG HB2 4.000 . 4.000 2.895 2.225 3.981 . 0 0 "[ . 1 . 2]" 1
91 1 9 ARG H 1 9 ARG HB3 4.000 . 4.000 3.590 2.849 4.004 0.004 5 0 "[ . 1 . 2]" 1
92 1 9 ARG H 1 9 ARG QD 5.000 . 5.000 4.029 2.137 4.956 . 0 0 "[ . 1 . 2]" 1
93 1 9 ARG H 1 9 ARG HG2 4.000 . 4.000 3.316 1.789 4.152 0.152 16 0 "[ . 1 . 2]" 1
94 1 9 ARG H 1 9 ARG HG3 4.000 . 4.000 3.004 2.373 4.062 0.062 5 0 "[ . 1 . 2]" 1
95 1 9 ARG H 1 10 GLY H 3.000 . 3.000 2.819 2.178 3.076 0.076 7 0 "[ . 1 . 2]" 1
96 1 9 ARG H 1 11 ILE H 5.000 . 5.000 2.856 2.247 4.084 . 0 0 "[ . 1 . 2]" 1
97 1 9 ARG HA 1 9 ARG HG2 4.000 . 4.000 2.855 2.369 3.706 . 0 0 "[ . 1 . 2]" 1
98 1 9 ARG HA 1 9 ARG HG3 4.000 . 4.000 3.208 2.327 3.826 . 0 0 "[ . 1 . 2]" 1
99 1 9 ARG HA 1 10 GLY H 3.000 . 3.000 2.825 2.559 3.064 0.064 4 0 "[ . 1 . 2]" 1
100 1 9 ARG HA 1 11 ILE H 5.000 . 5.000 4.259 4.052 4.624 . 0 0 "[ . 1 . 2]" 1
101 1 9 ARG HB2 1 10 GLY H 5.000 . 5.000 4.237 3.929 4.464 . 0 0 "[ . 1 . 2]" 1
102 1 9 ARG HB2 1 11 ILE H 5.000 . 5.000 3.981 3.126 5.061 0.061 5 0 "[ . 1 . 2]" 1
103 1 9 ARG HB3 1 10 GLY H 5.000 . 5.000 4.466 4.307 4.656 . 0 0 "[ . 1 . 2]" 1
104 1 10 GLY H 1 10 GLY HA2 2.500 . 2.500 2.383 2.316 2.608 0.108 5 0 "[ . 1 . 2]" 1
105 1 10 GLY H 1 10 GLY HA3 3.000 . 3.000 2.939 2.882 2.974 . 0 0 "[ . 1 . 2]" 1
106 1 10 GLY H 1 11 ILE H 2.500 . 2.500 2.478 2.375 2.586 0.086 2 0 "[ . 1 . 2]" 1
107 1 10 GLY H 1 11 ILE HG13 5.000 . 5.000 4.649 4.203 4.909 . 0 0 "[ . 1 . 2]" 1
108 1 10 GLY HA2 1 11 ILE H 4.000 . 4.000 3.361 3.242 3.548 . 0 0 "[ . 1 . 2]" 1
109 1 10 GLY HA3 1 11 ILE H 4.000 . 4.000 3.180 2.801 3.299 . 0 0 "[ . 1 . 2]" 1
110 1 11 ILE H 1 11 ILE HA 3.000 . 3.000 2.960 2.927 2.977 . 0 0 "[ . 1 . 2]" 1
111 1 11 ILE H 1 11 ILE HB 4.000 . 4.000 2.697 2.465 3.607 . 0 0 "[ . 1 . 2]" 1
112 1 11 ILE H 1 11 ILE HG12 4.000 . 4.000 3.595 1.850 4.060 0.060 4 0 "[ . 1 . 2]" 1
113 1 11 ILE H 1 11 ILE HG13 4.000 . 4.000 2.602 2.425 2.856 . 0 0 "[ . 1 . 2]" 1
114 1 11 ILE H 1 12 CYS H 5.000 . 5.000 4.226 3.707 4.388 . 0 0 "[ . 1 . 2]" 1
115 1 11 ILE H 1 12 CYS HA 5.000 . 5.000 4.964 4.821 5.068 0.068 11 0 "[ . 1 . 2]" 1
116 1 11 ILE HA 1 11 ILE HG12 4.000 . 4.000 2.749 2.547 3.704 . 0 0 "[ . 1 . 2]" 1
117 1 11 ILE HA 1 11 ILE HG13 4.000 . 4.000 3.032 2.868 3.693 . 0 0 "[ . 1 . 2]" 1
118 1 11 ILE HA 1 12 CYS H 2.500 . 2.500 2.196 2.135 2.449 . 0 0 "[ . 1 . 2]" 1
119 1 11 ILE HA 1 12 CYS HA 5.000 . 5.000 4.440 4.383 4.571 . 0 0 "[ . 1 . 2]" 1
120 1 11 ILE HB 1 12 CYS H 5.000 . 5.000 4.293 4.195 4.495 . 0 0 "[ . 1 . 2]" 1
121 1 11 ILE HG13 1 12 CYS H 5.000 . 5.000 4.921 4.498 5.022 0.022 10 0 "[ . 1 . 2]" 1
122 1 11 ILE MG 1 12 CYS H 6.000 . 6.000 3.080 2.560 4.282 . 0 0 "[ . 1 . 2]" 1
123 1 12 CYS H 1 12 CYS HA 3.000 . 3.000 2.937 2.873 2.966 . 0 0 "[ . 1 . 2]" 1
124 1 12 CYS H 1 12 CYS HB2 4.000 . 4.000 2.579 2.267 2.895 . 0 0 "[ . 1 . 2]" 1
125 1 12 CYS H 1 12 CYS HB3 4.000 . 4.000 3.580 3.018 3.774 . 0 0 "[ . 1 . 2]" 1
126 1 12 CYS H 1 13 TYR H 5.000 . 5.000 4.448 4.082 4.531 . 0 0 "[ . 1 . 2]" 1
127 1 12 CYS HA 1 13 TYR H 2.500 . 2.500 2.164 2.134 2.246 . 0 0 "[ . 1 . 2]" 1
128 1 12 CYS HB2 1 13 TYR H 5.000 . 5.000 4.173 3.742 4.588 . 0 0 "[ . 1 . 2]" 1
129 1 12 CYS HB3 1 13 TYR H 4.000 . 4.000 3.399 3.188 4.028 0.028 12 0 "[ . 1 . 2]" 1
130 1 13 TYR H 1 13 TYR HA 3.000 . 3.000 2.945 2.890 2.974 . 0 0 "[ . 1 . 2]" 1
131 1 13 TYR H 1 13 TYR HB2 4.000 . 4.000 2.911 2.410 3.991 . 0 0 "[ . 1 . 2]" 1
132 1 13 TYR H 1 13 TYR HB3 4.000 . 4.000 3.450 2.467 3.867 . 0 0 "[ . 1 . 2]" 1
133 1 13 TYR H 1 14 ARG H 5.000 . 5.000 4.431 4.334 4.555 . 0 0 "[ . 1 . 2]" 1
134 1 13 TYR HA 1 14 ARG H 2.500 . 2.500 2.272 2.136 2.548 0.048 17 0 "[ . 1 . 2]" 1
135 1 13 TYR HB2 1 14 ARG H 4.000 . 4.000 3.751 2.391 4.173 0.173 10 0 "[ . 1 . 2]" 1
136 1 13 TYR HB3 1 14 ARG H 4.000 . 4.000 3.245 2.103 4.062 0.062 12 0 "[ . 1 . 2]" 1
137 1 13 TYR QD 1 14 ARG H 5.000 . 5.000 3.510 2.875 4.093 . 0 0 "[ . 1 . 2]" 1
138 1 14 ARG H 1 14 ARG HA 3.000 . 3.000 2.934 2.876 2.972 . 0 0 "[ . 1 . 2]" 1
139 1 14 ARG HA 1 15 ARG H 2.500 . 2.500 2.202 2.148 2.311 . 0 0 "[ . 1 . 2]" 1
140 1 14 ARG QB 1 15 ARG H 5.000 . 5.000 3.061 2.616 3.989 . 0 0 "[ . 1 . 2]" 1
141 1 15 ARG H 1 15 ARG HA 3.000 . 3.000 2.954 2.917 2.976 . 0 0 "[ . 1 . 2]" 1
142 1 15 ARG H 1 15 ARG QG 5.000 . 5.000 3.577 2.638 4.154 . 0 0 "[ . 1 . 2]" 1
143 1 15 ARG H 1 16 CYS HA 5.000 . 5.000 4.737 4.408 4.963 . 0 0 "[ . 1 . 2]" 1
144 1 15 ARG HA 1 16 CYS H 2.500 . 2.500 2.221 2.131 2.543 0.043 8 0 "[ . 1 . 2]" 1
145 1 15 ARG HA 1 16 CYS HA 5.000 . 5.000 4.449 4.416 4.550 . 0 0 "[ . 1 . 2]" 1
146 1 15 ARG QB 1 16 CYS H 5.000 . 5.000 3.664 2.912 4.047 . 0 0 "[ . 1 . 2]" 1
147 1 15 ARG QG 1 16 CYS H 6.000 . 6.000 3.561 2.330 4.681 . 0 0 "[ . 1 . 2]" 1
148 1 16 CYS H 1 16 CYS HA 3.000 . 3.000 2.953 2.901 2.973 . 0 0 "[ . 1 . 2]" 1
149 1 16 CYS HA 1 16 CYS HB3 3.000 . 3.000 2.556 2.324 3.001 0.001 9 0 "[ . 1 . 2]" 1
150 1 16 CYS HA 1 17 ARG H 2.500 . 2.500 2.277 2.170 2.468 . 0 0 "[ . 1 . 2]" 1
151 1 16 CYS HA 1 17 ARG HA 5.000 . 5.000 4.490 4.403 4.574 . 0 0 "[ . 1 . 2]" 1
152 1 16 CYS HB2 1 17 ARG H 4.000 . 4.000 3.881 3.616 4.083 0.083 1 0 "[ . 1 . 2]" 1
153 1 16 CYS HB3 1 17 ARG H 4.000 . 4.000 2.999 2.376 3.368 . 0 0 "[ . 1 . 2]" 1
154 1 16 CYS HB3 1 17 ARG HA 5.000 . 5.000 4.445 4.097 5.051 0.051 14 0 "[ . 1 . 2]" 1
155 1 17 ARG H 1 17 ARG HA 3.000 . 3.000 2.901 2.841 2.964 . 0 0 "[ . 1 . 2]" 1
156 1 17 ARG H 1 17 ARG QG 5.000 . 5.000 3.662 2.346 4.207 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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