NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
649813 |
6vhj   |
30712 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6vhj
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 151
_Distance_constraint_stats_list.Viol_count 323
_Distance_constraint_stats_list.Viol_total 385.771
_Distance_constraint_stats_list.Viol_max 0.261
_Distance_constraint_stats_list.Viol_rms 0.0243
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0064
_Distance_constraint_stats_list.Viol_average_violations_only 0.0597
_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 PHE 4.082 0.163 8 0 "[ . 1 . 2]"
1 3 CYS 1.207 0.179 8 0 "[ . 1 . 2]"
1 4 VAL 3.458 0.179 8 0 "[ . 1 . 2]"
1 5 GLN 2.316 0.151 13 0 "[ . 1 . 2]"
1 6 GLY 0.103 0.103 19 0 "[ . 1 . 2]"
1 8 ALA 1.960 0.123 3 0 "[ . 1 . 2]"
1 9 ASN 2.802 0.203 15 0 "[ . 1 . 2]"
1 10 ARG 5.059 0.261 8 0 "[ . 1 . 2]"
1 11 PHE 5.681 0.261 8 0 "[ . 1 . 2]"
1 13 ILE 5.572 0.236 19 0 "[ . 1 . 2]"
1 14 ASN 0.766 0.155 10 0 "[ . 1 . 2]"
1 15 VAL 1.681 0.168 17 0 "[ . 1 . 2]"
1 16 CYS 2.487 0.229 18 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 PHE H 1 2 PHE HA 2.500 . 3.300 2.928 2.814 2.960 . 0 0 "[ . 1 . 2]" 1
2 1 2 PHE H 1 2 PHE QB 3.500 . 4.500 2.342 2.203 2.499 . 0 0 "[ . 1 . 2]" 1
3 1 2 PHE HA 1 15 VAL HB 6.000 . 7.000 6.194 4.742 7.056 0.056 11 0 "[ . 1 . 2]" 1
4 1 2 PHE HA 1 15 VAL MG1 6.000 . 7.000 5.771 3.921 7.005 0.005 2 0 "[ . 1 . 2]" 1
5 1 2 PHE QB 1 2 PHE QE 3.500 . 4.500 3.992 3.963 4.017 . 0 0 "[ . 1 . 2]" 1
6 1 2 PHE QB 1 4 VAL MG1 4.500 . 5.500 4.822 4.234 5.286 . 0 0 "[ . 1 . 2]" 1
7 1 2 PHE QB 1 4 VAL MG2 4.500 . 5.500 5.563 5.434 5.663 0.163 8 0 "[ . 1 . 2]" 1
8 1 2 PHE HB2 1 2 PHE QE 3.500 . 4.500 4.521 4.431 4.541 0.041 2 0 "[ . 1 . 2]" 1
9 1 2 PHE HB3 1 2 PHE QE 4.500 . 5.500 4.443 4.409 4.505 . 0 0 "[ . 1 . 2]" 1
10 1 2 PHE QD 1 4 VAL HA 5.000 . 6.000 4.656 3.645 5.143 . 0 0 "[ . 1 . 2]" 1
11 1 2 PHE QD 1 4 VAL MG1 4.500 . 5.500 3.410 2.750 3.837 . 0 0 "[ . 1 . 2]" 1
12 1 2 PHE QD 1 13 ILE HA 6.000 . 7.000 4.631 2.975 6.320 . 0 0 "[ . 1 . 2]" 1
13 1 2 PHE QD 1 15 VAL HA 6.000 . 7.000 2.210 1.737 3.028 0.063 17 0 "[ . 1 . 2]" 1
14 1 2 PHE QD 1 15 VAL MG2 6.000 . 7.000 3.868 2.301 4.962 . 0 0 "[ . 1 . 2]" 1
15 1 2 PHE QE 1 4 VAL HA 3.500 . 4.500 3.539 2.032 4.510 0.010 12 0 "[ . 1 . 2]" 1
16 1 2 PHE QE 1 4 VAL HB 5.000 . 6.000 4.506 4.112 4.858 . 0 0 "[ . 1 . 2]" 1
17 1 2 PHE QE 1 5 GLN QG 5.000 . 6.000 6.083 5.996 6.151 0.151 13 0 "[ . 1 . 2]" 1
18 1 2 PHE QE 1 9 ASN HB2 4.500 . 5.500 4.523 3.010 5.578 0.078 11 0 "[ . 1 . 2]" 1
19 1 2 PHE QE 1 9 ASN HB3 5.000 . 6.000 4.746 2.965 5.969 . 0 0 "[ . 1 . 2]" 1
20 1 2 PHE QE 1 13 ILE HA 6.000 . 7.000 5.691 4.369 6.951 . 0 0 "[ . 1 . 2]" 1
21 1 2 PHE HZ 1 4 VAL HA 5.000 . 6.000 4.747 3.336 6.047 0.047 7 0 "[ . 1 . 2]" 1
22 1 3 CYS H 1 3 CYS HB2 3.500 . 4.500 2.504 2.224 2.684 . 0 0 "[ . 1 . 2]" 1
23 1 3 CYS H 1 3 CYS HB3 3.500 . 4.500 3.488 3.285 3.758 . 0 0 "[ . 1 . 2]" 1
24 1 3 CYS HB3 1 4 VAL MG1 4.500 . 5.500 5.288 4.819 5.679 0.179 8 0 "[ . 1 . 2]" 1
25 1 3 CYS HB3 1 4 VAL MG2 4.500 . 5.500 4.690 3.713 5.022 . 0 0 "[ . 1 . 2]" 1
26 1 3 CYS HB3 1 8 ALA MB 5.000 . 6.000 5.892 5.535 6.123 0.123 3 0 "[ . 1 . 2]" 1
27 1 4 VAL H 1 4 VAL MG1 4.500 . 5.500 2.764 2.063 3.116 . 0 0 "[ . 1 . 2]" 1
28 1 4 VAL H 1 4 VAL MG2 3.500 . 4.500 1.844 1.734 2.663 0.066 14 0 "[ . 1 . 2]" 1
29 1 4 VAL H 1 5 GLN H 4.500 . 5.500 3.474 2.094 4.388 . 0 0 "[ . 1 . 2]" 1
30 1 4 VAL HA 1 5 GLN H 3.500 . 4.500 2.907 2.147 3.565 . 0 0 "[ . 1 . 2]" 1
31 1 4 VAL HA 1 5 GLN HA 5.000 . 6.000 4.492 4.378 4.637 . 0 0 "[ . 1 . 2]" 1
32 1 4 VAL HA 1 5 GLN QB 5.000 . 6.000 4.907 4.509 5.424 . 0 0 "[ . 1 . 2]" 1
33 1 4 VAL HA 1 5 GLN QG 5.000 . 6.000 3.708 3.366 4.392 . 0 0 "[ . 1 . 2]" 1
34 1 4 VAL HA 1 6 GLY H 5.000 . 6.000 5.165 3.694 6.103 0.103 19 0 "[ . 1 . 2]" 1
35 1 4 VAL HA 1 8 ALA MB 5.000 . 6.000 5.532 4.634 6.068 0.068 19 0 "[ . 1 . 2]" 1
36 1 4 VAL HB 1 5 GLN H 4.500 . 5.500 3.351 1.821 3.958 . 0 0 "[ . 1 . 2]" 1
37 1 4 VAL HB 1 5 GLN HA 5.000 . 6.000 4.895 4.095 5.203 . 0 0 "[ . 1 . 2]" 1
38 1 4 VAL HB 1 5 GLN QB 5.000 . 6.000 4.203 3.904 4.580 . 0 0 "[ . 1 . 2]" 1
39 1 4 VAL HB 1 5 GLN HG3 4.500 . 5.500 3.722 2.880 4.254 . 0 0 "[ . 1 . 2]" 1
40 1 4 VAL HB 1 11 PHE HZ 5.500 . 6.500 4.311 3.665 5.173 . 0 0 "[ . 1 . 2]" 1
41 1 4 VAL MG1 1 5 GLN H 3.500 . 4.500 3.949 3.466 4.308 . 0 0 "[ . 1 . 2]" 1
42 1 4 VAL MG1 1 5 GLN HA 5.000 . 6.000 5.650 5.279 5.792 . 0 0 "[ . 1 . 2]" 1
43 1 4 VAL MG1 1 5 GLN QB 5.000 . 6.000 5.247 5.098 5.481 . 0 0 "[ . 1 . 2]" 1
44 1 4 VAL MG1 1 5 GLN QG 4.500 . 5.500 3.845 3.713 4.005 . 0 0 "[ . 1 . 2]" 1
45 1 4 VAL MG1 1 5 GLN HG3 5.000 . 6.000 5.019 4.196 5.381 . 0 0 "[ . 1 . 2]" 1
46 1 4 VAL MG1 1 8 ALA MB 4.500 . 5.500 4.947 4.142 5.354 . 0 0 "[ . 1 . 2]" 1
47 1 4 VAL MG1 1 9 ASN HA 4.500 . 5.500 3.809 2.700 4.824 . 0 0 "[ . 1 . 2]" 1
48 1 4 VAL MG1 1 9 ASN HB3 4.500 . 5.500 4.465 2.283 5.500 0.000 10 0 "[ . 1 . 2]" 1
49 1 4 VAL MG1 1 11 PHE QD 5.000 . 6.000 5.205 4.467 5.970 . 0 0 "[ . 1 . 2]" 1
50 1 4 VAL MG1 1 11 PHE QE 4.000 . 5.000 3.482 2.609 4.318 . 0 0 "[ . 1 . 2]" 1
51 1 4 VAL MG2 1 5 GLN HA 4.500 . 5.500 4.651 3.800 5.424 . 0 0 "[ . 1 . 2]" 1
52 1 4 VAL MG2 1 5 GLN QB 5.000 . 6.000 3.702 2.757 4.462 . 0 0 "[ . 1 . 2]" 1
53 1 4 VAL MG2 1 5 GLN QG 4.500 . 5.500 2.599 1.776 3.489 0.024 19 0 "[ . 1 . 2]" 1
54 1 4 VAL MG2 1 5 GLN HG3 5.000 . 6.000 3.299 1.876 4.590 . 0 0 "[ . 1 . 2]" 1
55 1 4 VAL MG2 1 8 ALA MB 4.500 . 5.500 2.741 1.963 3.133 . 0 0 "[ . 1 . 2]" 1
56 1 4 VAL MG2 1 9 ASN H 3.500 . 4.500 2.873 2.296 3.538 . 0 0 "[ . 1 . 2]" 1
57 1 4 VAL MG2 1 9 ASN HA 4.500 . 5.500 2.331 1.766 3.193 0.034 3 0 "[ . 1 . 2]" 1
58 1 4 VAL MG2 1 9 ASN HB2 3.500 . 4.500 2.765 1.716 4.256 0.084 15 0 "[ . 1 . 2]" 1
59 1 4 VAL MG2 1 9 ASN HB3 4.500 . 5.500 3.402 1.733 4.338 0.067 7 0 "[ . 1 . 2]" 1
60 1 4 VAL MG2 1 9 ASN HD21 4.500 . 5.500 3.948 2.989 4.757 . 0 0 "[ . 1 . 2]" 1
61 1 4 VAL MG2 1 11 PHE QD 5.000 . 6.000 4.685 4.053 5.284 . 0 0 "[ . 1 . 2]" 1
62 1 4 VAL MG2 1 11 PHE QE 4.000 . 5.000 2.968 2.128 3.653 . 0 0 "[ . 1 . 2]" 1
63 1 5 GLN H 1 6 GLY H 4.500 . 5.500 3.350 2.412 4.009 . 0 0 "[ . 1 . 2]" 1
64 1 5 GLN HA 1 5 GLN QG 3.500 . 4.500 3.077 2.752 3.274 . 0 0 "[ . 1 . 2]" 1
65 1 5 GLN HA 1 6 GLY H 3.500 . 4.500 2.446 2.155 3.561 . 0 0 "[ . 1 . 2]" 1
66 1 5 GLN HA 1 8 ALA MB 5.500 . 6.500 4.496 4.034 5.448 . 0 0 "[ . 1 . 2]" 1
67 1 5 GLN QB 1 6 GLY H 4.500 . 5.500 3.658 1.837 3.927 . 0 0 "[ . 1 . 2]" 1
68 1 5 GLN QB 1 8 ALA H 5.500 . 6.500 4.046 3.065 5.072 . 0 0 "[ . 1 . 2]" 1
69 1 5 GLN QB 1 8 ALA HA 5.500 . 6.500 5.330 4.262 6.523 0.023 6 0 "[ . 1 . 2]" 1
70 1 5 GLN QB 1 8 ALA MB 5.500 . 6.500 2.618 1.748 3.831 0.052 12 0 "[ . 1 . 2]" 1
71 1 5 GLN QG 1 6 GLY H 4.500 . 5.500 4.525 3.568 4.792 . 0 0 "[ . 1 . 2]" 1
72 1 5 GLN QG 1 8 ALA H 5.500 . 6.500 3.922 3.094 4.898 . 0 0 "[ . 1 . 2]" 1
73 1 5 GLN HG2 1 8 ALA HA 5.500 . 6.500 6.446 6.017 6.576 0.076 12 0 "[ . 1 . 2]" 1
74 1 5 GLN HG2 1 8 ALA MB 5.500 . 6.500 3.543 3.149 3.964 . 0 0 "[ . 1 . 2]" 1
75 1 5 GLN HG3 1 8 ALA MB 5.500 . 6.500 2.889 1.796 4.226 0.004 2 0 "[ . 1 . 2]" 1
76 1 8 ALA H 1 9 ASN H 3.500 . 4.500 2.667 2.271 3.181 . 0 0 "[ . 1 . 2]" 1
77 1 8 ALA HA 1 9 ASN H 3.500 . 4.500 2.923 2.715 3.308 . 0 0 "[ . 1 . 2]" 1
78 1 8 ALA MB 1 9 ASN H 3.500 . 4.500 3.612 3.250 3.721 . 0 0 "[ . 1 . 2]" 1
79 1 8 ALA MB 1 9 ASN HA 5.000 . 6.000 4.167 3.959 4.319 . 0 0 "[ . 1 . 2]" 1
80 1 8 ALA MB 1 9 ASN HB3 5.000 . 6.000 5.571 4.719 6.074 0.074 8 0 "[ . 1 . 2]" 1
81 1 8 ALA MB 1 10 ARG QD 5.000 . 6.000 3.662 3.184 4.482 . 0 0 "[ . 1 . 2]" 1
82 1 8 ALA MB 1 11 PHE QD 6.000 . 7.000 5.951 5.585 6.828 . 0 0 "[ . 1 . 2]" 1
83 1 8 ALA MB 1 11 PHE QE 6.000 . 7.000 4.774 4.277 5.499 . 0 0 "[ . 1 . 2]" 1
84 1 8 ALA MB 1 11 PHE HZ 5.000 . 6.000 5.881 5.394 6.080 0.080 17 0 "[ . 1 . 2]" 1
85 1 9 ASN HA 1 11 PHE QD 4.500 . 5.500 3.757 3.189 4.224 . 0 0 "[ . 1 . 2]" 1
86 1 9 ASN HA 1 13 ILE MD 5.000 . 6.000 5.353 3.944 6.140 0.140 9 0 "[ . 1 . 2]" 1
87 1 9 ASN HB3 1 11 PHE QD 4.500 . 5.500 4.929 3.822 5.703 0.203 15 0 "[ . 1 . 2]" 1
88 1 9 ASN HD21 1 13 ILE MD 5.000 . 6.000 4.690 2.590 6.093 0.093 6 0 "[ . 1 . 2]" 1
89 1 9 ASN HD22 1 14 ASN QB 5.000 . 6.000 5.547 4.103 6.155 0.155 10 0 "[ . 1 . 2]" 1
90 1 9 ASN HD22 1 15 VAL MG1 5.000 . 6.000 5.529 4.583 6.093 0.093 19 0 "[ . 1 . 2]" 1
91 1 9 ASN HD22 1 15 VAL MG2 4.500 . 5.500 5.311 4.657 5.627 0.127 11 0 "[ . 1 . 2]" 1
92 1 10 ARG H 1 10 ARG HB2 3.500 . 4.500 3.037 2.168 3.880 . 0 0 "[ . 1 . 2]" 1
93 1 10 ARG H 1 10 ARG QG 4.500 . 5.500 3.119 1.781 3.913 0.019 14 0 "[ . 1 . 2]" 1
94 1 10 ARG H 1 11 PHE H 3.500 . 4.500 2.772 2.164 4.151 . 0 0 "[ . 1 . 2]" 1
95 1 10 ARG HA 1 10 ARG QD 4.500 . 5.500 2.568 1.870 3.158 . 0 0 "[ . 1 . 2]" 1
96 1 10 ARG HA 1 11 PHE H 3.500 . 4.500 3.050 2.305 3.536 . 0 0 "[ . 1 . 2]" 1
97 1 10 ARG HA 1 11 PHE QD 5.000 . 6.000 4.863 4.165 5.164 . 0 0 "[ . 1 . 2]" 1
98 1 10 ARG HA 1 11 PHE QE 5.000 . 6.000 5.986 5.409 6.261 0.261 8 0 "[ . 1 . 2]" 1
99 1 10 ARG HA 1 13 ILE MD 4.500 . 5.500 2.824 1.781 3.690 0.019 11 0 "[ . 1 . 2]" 1
100 1 10 ARG HA 1 13 ILE HG13 5.000 . 6.000 3.394 1.960 4.730 . 0 0 "[ . 1 . 2]" 1
101 1 10 ARG HA 1 13 ILE MG 5.000 . 6.000 4.462 3.843 5.212 . 0 0 "[ . 1 . 2]" 1
102 1 10 ARG HB2 1 13 ILE MD 5.000 . 6.000 4.944 3.880 6.010 0.010 3 0 "[ . 1 . 2]" 1
103 1 10 ARG HB2 1 13 ILE MG 5.500 . 6.500 6.553 6.307 6.736 0.236 19 0 "[ . 1 . 2]" 1
104 1 10 ARG HB3 1 10 ARG QD 3.500 . 4.500 3.124 2.478 3.297 . 0 0 "[ . 1 . 2]" 1
105 1 10 ARG HB3 1 11 PHE H 4.500 . 5.500 4.086 1.989 4.614 . 0 0 "[ . 1 . 2]" 1
106 1 10 ARG HB3 1 11 PHE QD 5.500 . 6.500 4.512 3.613 5.335 . 0 0 "[ . 1 . 2]" 1
107 1 10 ARG HB3 1 11 PHE QE 5.500 . 6.500 6.098 5.250 6.656 0.156 17 0 "[ . 1 . 2]" 1
108 1 10 ARG QD 1 11 PHE QD 4.500 . 5.500 4.767 4.205 5.301 . 0 0 "[ . 1 . 2]" 1
109 1 10 ARG QD 1 11 PHE QE 4.500 . 5.500 5.011 4.423 5.553 0.053 1 0 "[ . 1 . 2]" 1
110 1 10 ARG QD 1 11 PHE HZ 5.500 . 6.500 6.546 6.349 6.715 0.215 1 0 "[ . 1 . 2]" 1
111 1 10 ARG QD 1 13 ILE HA 4.500 . 5.500 5.213 4.615 5.599 0.099 4 0 "[ . 1 . 2]" 1
112 1 10 ARG QD 1 13 ILE MD 4.500 . 5.500 4.173 2.679 5.549 0.049 12 0 "[ . 1 . 2]" 1
113 1 10 ARG QD 1 13 ILE HG12 4.500 . 5.500 4.823 3.429 5.608 0.108 11 0 "[ . 1 . 2]" 1
114 1 10 ARG QD 1 13 ILE HG13 4.500 . 5.500 4.550 3.426 5.508 0.008 5 0 "[ . 1 . 2]" 1
115 1 10 ARG QD 1 13 ILE MG 4.500 . 5.500 4.520 3.573 5.577 0.077 2 0 "[ . 1 . 2]" 1
116 1 10 ARG QG 1 11 PHE H 4.500 . 5.500 4.464 3.505 4.933 . 0 0 "[ . 1 . 2]" 1
117 1 11 PHE H 1 11 PHE HB2 3.500 . 4.500 3.862 3.561 4.124 . 0 0 "[ . 1 . 2]" 1
118 1 11 PHE H 1 11 PHE HB3 3.500 . 4.500 3.240 2.563 3.694 . 0 0 "[ . 1 . 2]" 1
119 1 11 PHE H 1 11 PHE QD 5.000 . 6.000 2.843 1.787 3.611 0.013 2 0 "[ . 1 . 2]" 1
120 1 11 PHE HB2 1 11 PHE QE 3.500 . 4.500 4.472 4.420 4.511 0.011 13 0 "[ . 1 . 2]" 1
121 1 11 PHE QD 1 13 ILE HA 5.500 . 6.500 6.084 5.771 6.306 . 0 0 "[ . 1 . 2]" 1
122 1 11 PHE QD 1 13 ILE MD 4.500 . 5.500 4.863 4.158 5.547 0.047 2 0 "[ . 1 . 2]" 1
123 1 11 PHE QD 1 16 CYS HA 4.500 . 5.500 4.906 4.306 5.560 0.060 19 0 "[ . 1 . 2]" 1
124 1 11 PHE QD 1 16 CYS HB2 6.000 . 7.000 4.068 1.742 6.117 0.058 11 0 "[ . 1 . 2]" 1
125 1 11 PHE QE 1 13 ILE HA 5.500 . 6.500 6.005 5.523 6.318 . 0 0 "[ . 1 . 2]" 1
126 1 11 PHE QE 1 15 VAL MG1 6.000 . 7.000 6.707 5.514 7.168 0.168 17 0 "[ . 1 . 2]" 1
127 1 11 PHE QE 1 16 CYS HA 4.500 . 5.500 5.474 5.180 5.610 0.110 20 0 "[ . 1 . 2]" 1
128 1 11 PHE QE 1 16 CYS HB2 6.000 . 7.000 4.881 2.375 6.901 . 0 0 "[ . 1 . 2]" 1
129 1 11 PHE HZ 1 13 ILE HA 6.000 . 7.000 6.849 6.330 7.202 0.202 16 0 "[ . 1 . 2]" 1
130 1 13 ILE H 1 13 ILE HB 3.500 . 4.500 3.260 2.757 3.873 . 0 0 "[ . 1 . 2]" 1
131 1 13 ILE H 1 13 ILE MD 4.500 . 5.500 2.435 1.695 3.988 0.105 18 0 "[ . 1 . 2]" 1
132 1 13 ILE H 1 13 ILE HG12 4.500 . 5.500 3.105 1.786 4.236 0.014 18 0 "[ . 1 . 2]" 1
133 1 13 ILE H 1 13 ILE HG13 4.500 . 5.500 2.677 1.792 4.284 0.008 17 0 "[ . 1 . 2]" 1
134 1 13 ILE H 1 13 ILE MG 4.500 . 5.500 3.734 3.514 4.036 . 0 0 "[ . 1 . 2]" 1
135 1 13 ILE H 1 14 ASN H 3.500 . 4.500 3.211 2.700 4.592 0.092 19 0 "[ . 1 . 2]" 1
136 1 13 ILE HA 1 13 ILE MD 4.500 . 5.500 3.099 1.888 3.887 . 0 0 "[ . 1 . 2]" 1
137 1 13 ILE HA 1 14 ASN H 4.500 . 5.500 3.219 2.161 3.576 . 0 0 "[ . 1 . 2]" 1
138 1 13 ILE HB 1 14 ASN H 4.500 . 5.500 3.118 1.750 4.358 0.050 7 0 "[ . 1 . 2]" 1
139 1 13 ILE HB 1 14 ASN HA 5.000 . 6.000 4.660 3.771 5.483 . 0 0 "[ . 1 . 2]" 1
140 1 13 ILE HB 1 15 VAL H 5.500 . 6.500 4.900 4.230 5.818 . 0 0 "[ . 1 . 2]" 1
141 1 13 ILE MD 1 14 ASN QB 5.000 . 6.000 4.880 3.936 5.633 . 0 0 "[ . 1 . 2]" 1
142 1 13 ILE MD 1 16 CYS HA 6.000 . 7.000 6.944 5.625 7.229 0.229 18 0 "[ . 1 . 2]" 1
143 1 13 ILE MG 1 14 ASN H 4.500 . 5.500 3.735 2.345 4.247 . 0 0 "[ . 1 . 2]" 1
144 1 13 ILE MG 1 14 ASN QB 5.000 . 6.000 4.153 3.003 5.206 . 0 0 "[ . 1 . 2]" 1
145 1 14 ASN H 1 15 VAL H 3.500 . 4.500 2.440 1.700 3.558 0.100 14 0 "[ . 1 . 2]" 1
146 1 14 ASN QB 1 15 VAL H 3.500 . 4.500 2.958 1.999 3.919 . 0 0 "[ . 1 . 2]" 1
147 1 15 VAL H 1 15 VAL MG2 4.500 . 5.500 3.339 2.007 4.052 . 0 0 "[ . 1 . 2]" 1
148 1 15 VAL HA 1 15 VAL MG1 3.500 . 4.500 2.713 1.944 3.187 . 0 0 "[ . 1 . 2]" 1
149 1 15 VAL HA 1 16 CYS H 3.500 . 4.500 2.654 2.154 3.556 . 0 0 "[ . 1 . 2]" 1
150 1 15 VAL MG1 1 16 CYS H 4.500 . 5.500 3.664 1.793 4.325 0.007 16 0 "[ . 1 . 2]" 1
151 1 16 CYS H 1 16 CYS HB2 3.500 . 4.500 3.176 2.124 4.120 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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