NMR Restraints Grid
| |
NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
387302 |
1ma4   |
5486 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ma4
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 128
_Distance_constraint_stats_list.Viol_count 448
_Distance_constraint_stats_list.Viol_total 2078.991
_Distance_constraint_stats_list.Viol_max 2.666
_Distance_constraint_stats_list.Viol_rms 0.0826
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0169
_Distance_constraint_stats_list.Viol_average_violations_only 0.1497
_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 0.584 0.325 31 0 "[ . 1 . 2 . 3 ]"
1 2 TRP 17.841 2.666 13 4 "[ . 1* + . 2 * 3-]"
1 3 TYR 5.846 0.276 21 0 "[ . 1 . 2 . 3 ]"
1 4 PHE 8.149 2.666 13 2 "[ - . 1 + . 2 . 3 ]"
1 5 ARG 3.792 0.298 27 0 "[ . 1 . 2 . 3 ]"
1 6 VAL 10.243 1.331 11 3 "[ - *. 1+ . 2 . 3 ]"
1 7 TYR 14.169 1.331 11 4 "[ . 1+ **- 2 . 3 ]"
1 8 TYR 17.559 0.995 30 5 "[ . * . * .- +*]"
1 9 ARG 2.885 0.612 17 1 "[ . 1 . + 2 . 3 ]"
1 10 GLY 0.243 0.171 12 0 "[ . 1 . 2 . 3 ]"
1 11 ILE 15.689 0.995 30 6 "[ . * * . * .- +*]"
1 12 TYR 9.213 1.110 15 2 "[ . 1 +- 2 . 3 ]"
1 13 TYR 10.564 0.714 4 2 "[ +. 1 - . 2 . 3 ]"
1 14 ARG 0.216 0.216 31 0 "[ . 1 . 2 . 3 ]"
1 15 ARG 0.595 0.595 28 1 "[ . 1 . 2 . + 3 ]"
1 16 TYR 1.492 0.476 21 0 "[ . 1 . 2 . 3 ]"
1 17 ARG 0.000 0.000 . 0 "[ . 1 . 2 . 3 ]"
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 3.400 . 3.400 2.374 2.145 3.448 0.048 9 0 "[ . 1 . 2 . 3 ]" 1
2 1 1 LYS HA 1 2 TRP HA 5.000 . 5.000 4.435 4.307 4.814 . 0 0 "[ . 1 . 2 . 3 ]" 1
3 1 1 LYS HA 1 2 TRP QB 5.000 . 5.000 4.364 4.077 5.325 0.325 31 0 "[ . 1 . 2 . 3 ]" 1
4 1 2 TRP H 1 2 TRP QB 3.400 . 3.400 2.361 2.074 3.058 . 0 0 "[ . 1 . 2 . 3 ]" 1
5 1 2 TRP H 1 2 TRP HE1 5.000 . 5.000 4.626 3.953 5.237 0.237 29 0 "[ . 1 . 2 . 3 ]" 1
6 1 2 TRP H 1 2 TRP HE3 5.000 . 5.000 5.163 2.447 5.923 0.923 25 3 "[ . 1* . 2 + 3-]" 1
7 1 2 TRP H 1 3 TYR H 5.000 . 5.000 3.894 1.877 4.411 . 0 0 "[ . 1 . 2 . 3 ]" 1
8 1 2 TRP HA 1 2 TRP HE3 5.000 . 5.000 4.503 3.287 5.017 0.017 4 0 "[ . 1 . 2 . 3 ]" 1
9 1 2 TRP HA 1 3 TYR H 5.000 . 5.000 3.057 2.853 3.553 . 0 0 "[ . 1 . 2 . 3 ]" 1
10 1 2 TRP HA 1 3 TYR HA 5.000 . 5.000 4.671 4.413 5.273 0.273 14 0 "[ . 1 . 2 . 3 ]" 1
11 1 2 TRP QB 1 3 TYR H 5.000 . 5.000 2.250 1.841 3.664 . 0 0 "[ . 1 . 2 . 3 ]" 1
12 1 2 TRP HE1 1 3 TYR HA 5.000 . 5.000 5.083 5.007 5.276 0.276 21 0 "[ . 1 . 2 . 3 ]" 1
13 1 2 TRP HE3 1 3 TYR H 5.000 . 5.000 3.371 1.920 5.017 0.017 5 0 "[ . 1 . 2 . 3 ]" 1
14 1 2 TRP HE3 1 3 TYR QE 5.000 . 5.000 4.112 1.809 4.729 . 0 0 "[ . 1 . 2 . 3 ]" 1
15 1 2 TRP HE3 1 16 TYR H 5.000 . 5.000 4.946 4.015 5.476 0.476 21 0 "[ . 1 . 2 . 3 ]" 1
16 1 2 TRP HZ2 1 4 PHE HA 5.000 . 5.000 3.791 2.145 5.185 0.185 29 0 "[ . 1 . 2 . 3 ]" 1
17 1 2 TRP HZ2 1 4 PHE QB 5.000 . 5.000 3.339 2.131 4.841 . 0 0 "[ . 1 . 2 . 3 ]" 1
18 1 2 TRP HZ3 1 4 PHE H 5.000 . 5.000 4.989 3.657 7.666 2.666 13 1 "[ . 1 + . 2 . 3 ]" 1
19 1 3 TYR H 1 3 TYR QD 5.000 . 5.000 2.453 1.743 3.363 0.057 22 0 "[ . 1 . 2 . 3 ]" 1
20 1 3 TYR H 1 3 TYR QE 5.000 . 5.000 4.037 3.627 5.218 0.218 21 0 "[ . 1 . 2 . 3 ]" 1
21 1 3 TYR H 1 4 PHE H 5.000 . 5.000 3.230 1.850 4.624 . 0 0 "[ . 1 . 2 . 3 ]" 1
22 1 3 TYR HA 1 4 PHE H 3.400 . 3.400 3.153 2.033 3.534 0.134 8 0 "[ . 1 . 2 . 3 ]" 1
23 1 3 TYR HA 1 4 PHE QE 5.000 . 5.000 4.330 3.275 4.556 . 0 0 "[ . 1 . 2 . 3 ]" 1
24 1 3 TYR QB 1 4 PHE H 5.000 . 5.000 2.531 1.583 4.041 0.217 5 0 "[ . 1 . 2 . 3 ]" 1
25 1 3 TYR QD 1 4 PHE QD 5.000 . 5.000 3.958 3.278 4.122 . 0 0 "[ . 1 . 2 . 3 ]" 1
26 1 4 PHE H 1 4 PHE QD 5.000 . 5.000 2.624 1.925 4.083 . 0 0 "[ . 1 . 2 . 3 ]" 1
27 1 4 PHE HA 1 5 ARG H 5.000 . 5.000 3.323 2.753 3.590 . 0 0 "[ . 1 . 2 . 3 ]" 1
28 1 4 PHE QD 1 5 ARG H 5.000 . 5.000 2.412 1.502 2.848 0.298 27 0 "[ . 1 . 2 . 3 ]" 1
29 1 4 PHE QD 1 5 ARG QB 5.000 . 5.000 3.480 2.613 4.090 . 0 0 "[ . 1 . 2 . 3 ]" 1
30 1 4 PHE QD 1 5 ARG QG 5.000 . 5.000 2.868 2.148 3.834 . 0 0 "[ . 1 . 2 . 3 ]" 1
31 1 4 PHE QD 1 6 VAL HB 5.000 . 5.000 4.482 3.753 5.225 0.225 22 0 "[ . 1 . 2 . 3 ]" 1
32 1 4 PHE QD 1 6 VAL MG2 5.000 . 5.000 2.476 1.878 3.634 . 0 0 "[ . 1 . 2 . 3 ]" 1
33 1 4 PHE QE 1 5 ARG QB 5.000 . 5.000 3.821 2.635 4.079 . 0 0 "[ . 1 . 2 . 3 ]" 1
34 1 4 PHE QE 1 5 ARG QG 5.000 . 5.000 3.939 2.388 5.027 0.027 8 0 "[ . 1 . 2 . 3 ]" 1
35 1 4 PHE QE 1 6 VAL HB 5.000 . 5.000 4.394 3.343 5.639 0.639 2 1 "[ + . 1 . 2 . 3 ]" 1
36 1 4 PHE QE 1 6 VAL MG2 5.000 . 5.000 2.011 1.674 3.759 0.126 10 0 "[ . 1 . 2 . 3 ]" 1
37 1 5 ARG H 1 5 ARG QB 3.400 . 3.400 2.784 2.217 3.233 . 0 0 "[ . 1 . 2 . 3 ]" 1
38 1 5 ARG H 1 5 ARG QD 5.000 . 5.000 3.577 2.083 4.876 . 0 0 "[ . 1 . 2 . 3 ]" 1
39 1 5 ARG H 1 5 ARG QG 5.000 . 5.000 2.417 1.848 4.106 . 0 0 "[ . 1 . 2 . 3 ]" 1
40 1 5 ARG H 1 6 VAL H 5.000 . 5.000 3.118 1.787 4.347 0.013 27 0 "[ . 1 . 2 . 3 ]" 1
41 1 5 ARG H 1 6 VAL MG2 5.000 . 5.000 3.384 2.432 4.110 . 0 0 "[ . 1 . 2 . 3 ]" 1
42 1 5 ARG HA 1 6 VAL H 3.400 . 3.400 3.188 1.996 3.571 0.171 25 0 "[ . 1 . 2 . 3 ]" 1
43 1 5 ARG HA 1 6 VAL HB 5.000 . 5.000 4.759 4.269 5.111 0.111 9 0 "[ . 1 . 2 . 3 ]" 1
44 1 5 ARG QB 1 6 VAL H 5.000 . 5.000 2.416 1.641 4.078 0.159 28 0 "[ . 1 . 2 . 3 ]" 1
45 1 5 ARG QB 1 7 TYR H 5.000 . 5.000 4.037 2.031 5.184 0.184 27 0 "[ . 1 . 2 . 3 ]" 1
46 1 5 ARG QB 1 7 TYR QD 5.000 . 5.000 3.873 2.850 4.688 . 0 0 "[ . 1 . 2 . 3 ]" 1
47 1 6 VAL H 1 6 VAL HB 3.400 . 3.400 3.244 2.330 3.737 0.337 31 0 "[ . 1 . 2 . 3 ]" 1
48 1 6 VAL HA 1 7 TYR H 3.400 . 3.400 3.208 2.083 3.497 0.097 15 0 "[ . 1 . 2 . 3 ]" 1
49 1 6 VAL HA 1 7 TYR QD 5.000 . 5.000 4.588 3.924 6.331 1.331 11 1 "[ . 1+ . 2 . 3 ]" 1
50 1 6 VAL HB 1 7 TYR H 5.000 . 5.000 2.950 1.905 4.295 . 0 0 "[ . 1 . 2 . 3 ]" 1
51 1 6 VAL HB 1 7 TYR HA 5.000 . 5.000 4.258 3.696 4.760 . 0 0 "[ . 1 . 2 . 3 ]" 1
52 1 6 VAL HB 1 7 TYR QB 5.000 . 5.000 4.460 4.078 4.610 . 0 0 "[ . 1 . 2 . 3 ]" 1
53 1 6 VAL HB 1 8 TYR QE 5.000 . 5.000 4.443 3.709 4.540 . 0 0 "[ . 1 . 2 . 3 ]" 1
54 1 6 VAL HB 1 13 TYR QD 5.000 . 5.000 4.479 3.680 5.714 0.714 4 1 "[ +. 1 . 2 . 3 ]" 1
55 1 6 VAL HB 1 13 TYR QE 5.000 . 5.000 4.233 3.610 4.568 . 0 0 "[ . 1 . 2 . 3 ]" 1
56 1 6 VAL MG2 1 7 TYR H 5.000 . 5.000 3.850 2.861 4.234 . 0 0 "[ . 1 . 2 . 3 ]" 1
57 1 7 TYR H 1 7 TYR QD 5.000 . 5.000 3.312 1.760 4.403 0.040 18 0 "[ . 1 . 2 . 3 ]" 1
58 1 7 TYR H 1 12 TYR QD 5.000 . 5.000 3.793 3.064 4.547 . 0 0 "[ . 1 . 2 . 3 ]" 1
59 1 7 TYR H 1 12 TYR QE 5.000 . 5.000 4.596 3.999 6.110 1.110 15 2 "[ . 1 +- 2 . 3 ]" 1
60 1 7 TYR HA 1 8 TYR H 3.400 . 3.400 3.462 3.373 3.555 0.155 26 0 "[ . 1 . 2 . 3 ]" 1
61 1 7 TYR QD 1 8 TYR H 5.000 . 5.000 1.735 1.452 3.155 0.348 1 0 "[ . 1 . 2 . 3 ]" 1
62 1 7 TYR QD 1 8 TYR HA 5.000 . 5.000 3.050 2.650 3.893 . 0 0 "[ . 1 . 2 . 3 ]" 1
63 1 7 TYR QD 1 8 TYR QB 5.000 . 5.000 4.068 4.003 4.184 . 0 0 "[ . 1 . 2 . 3 ]" 1
64 1 7 TYR QD 1 9 ARG HA 5.000 . 5.000 4.417 2.996 5.612 0.612 17 1 "[ . 1 . + 2 . 3 ]" 1
65 1 7 TYR QD 1 10 GLY QA 5.000 . 5.000 3.876 3.166 4.056 . 0 0 "[ . 1 . 2 . 3 ]" 1
66 1 7 TYR QD 1 11 ILE MD 5.000 . 5.000 3.720 3.303 3.876 . 0 0 "[ . 1 . 2 . 3 ]" 1
67 1 7 TYR QD 1 12 TYR H 5.000 . 5.000 2.035 1.618 2.861 0.182 30 0 "[ . 1 . 2 . 3 ]" 1
68 1 7 TYR QD 1 12 TYR HA 5.000 . 5.000 3.843 2.934 4.292 . 0 0 "[ . 1 . 2 . 3 ]" 1
69 1 7 TYR QE 1 12 TYR H 5.000 . 5.000 4.184 3.712 4.926 . 0 0 "[ . 1 . 2 . 3 ]" 1
70 1 8 TYR H 1 8 TYR QD 5.000 . 5.000 3.233 2.715 3.640 . 0 0 "[ . 1 . 2 . 3 ]" 1
71 1 8 TYR H 1 11 ILE H 5.000 . 5.000 5.258 4.591 5.995 0.995 30 5 "[ . * . * .- +*]" 1
72 1 8 TYR HA 1 9 ARG H 3.400 . 3.400 3.049 2.243 3.537 0.137 10 0 "[ . 1 . 2 . 3 ]" 1
73 1 8 TYR HA 1 9 ARG HA 5.000 . 5.000 4.540 4.341 4.671 . 0 0 "[ . 1 . 2 . 3 ]" 1
74 1 8 TYR QD 1 10 GLY QA 5.000 . 5.000 3.968 3.585 4.056 . 0 0 "[ . 1 . 2 . 3 ]" 1
75 1 8 TYR QE 1 9 ARG QG 5.000 . 5.000 3.732 2.318 4.007 . 0 0 "[ . 1 . 2 . 3 ]" 1
76 1 8 TYR QE 1 10 GLY QA 5.000 . 5.000 3.925 3.526 4.030 . 0 0 "[ . 1 . 2 . 3 ]" 1
77 1 9 ARG H 1 9 ARG QB 3.400 . 3.400 2.979 2.568 3.236 . 0 0 "[ . 1 . 2 . 3 ]" 1
78 1 9 ARG H 1 9 ARG QG 5.000 . 5.000 2.792 1.979 3.977 . 0 0 "[ . 1 . 2 . 3 ]" 1
79 1 9 ARG H 1 10 GLY H 5.000 . 5.000 2.492 1.751 3.506 0.049 4 0 "[ . 1 . 2 . 3 ]" 1
80 1 9 ARG H 1 10 GLY QA 5.000 . 5.000 4.041 3.390 4.624 . 0 0 "[ . 1 . 2 . 3 ]" 1
81 1 9 ARG HA 1 10 GLY H 3.400 . 3.400 2.874 2.477 3.326 . 0 0 "[ . 1 . 2 . 3 ]" 1
82 1 10 GLY H 1 11 ILE H 5.000 . 5.000 3.062 2.186 3.423 . 0 0 "[ . 1 . 2 . 3 ]" 1
83 1 10 GLY QA 1 11 ILE H 3.400 . 3.400 2.223 2.078 2.565 . 0 0 "[ . 1 . 2 . 3 ]" 1
84 1 10 GLY QA 1 11 ILE HB 5.000 . 5.000 3.806 3.683 4.793 . 0 0 "[ . 1 . 2 . 3 ]" 1
85 1 10 GLY QA 1 11 ILE MG 5.000 . 5.000 3.603 2.924 3.959 . 0 0 "[ . 1 . 2 . 3 ]" 1
86 1 10 GLY QA 1 12 TYR H 5.000 . 5.000 4.418 3.635 5.171 0.171 12 0 "[ . 1 . 2 . 3 ]" 1
87 1 11 ILE H 1 11 ILE HB 3.400 . 3.400 3.500 3.338 3.763 0.363 25 0 "[ . 1 . 2 . 3 ]" 1
88 1 11 ILE H 1 11 ILE MD 5.000 . 5.000 3.976 1.628 4.232 0.172 7 0 "[ . 1 . 2 . 3 ]" 1
89 1 11 ILE H 1 12 TYR H 5.000 . 5.000 2.486 1.888 3.010 . 0 0 "[ . 1 . 2 . 3 ]" 1
90 1 11 ILE HA 1 12 TYR H 3.400 . 3.400 2.495 2.188 3.435 0.035 17 0 "[ . 1 . 2 . 3 ]" 1
91 1 11 ILE HA 1 12 TYR HA 5.000 . 5.000 4.634 4.470 5.028 0.028 17 0 "[ . 1 . 2 . 3 ]" 1
92 1 11 ILE HA 1 12 TYR QD 5.000 . 5.000 4.357 3.468 4.808 . 0 0 "[ . 1 . 2 . 3 ]" 1
93 1 11 ILE HA 1 13 TYR QE 5.000 . 5.000 3.734 3.410 4.501 . 0 0 "[ . 1 . 2 . 3 ]" 1
94 1 11 ILE HB 1 13 TYR QD 5.000 . 5.000 4.577 3.737 5.697 0.697 12 1 "[ . 1 + . 2 . 3 ]" 1
95 1 11 ILE HB 1 13 TYR QE 5.000 . 5.000 3.265 2.386 4.288 . 0 0 "[ . 1 . 2 . 3 ]" 1
96 1 11 ILE MD 1 12 TYR H 5.000 . 5.000 3.152 2.650 3.533 . 0 0 "[ . 1 . 2 . 3 ]" 1
97 1 11 ILE MD 1 12 TYR QB 5.000 . 5.000 2.695 1.969 4.055 . 0 0 "[ . 1 . 2 . 3 ]" 1
98 1 11 ILE MD 1 12 TYR QD 5.000 . 5.000 3.507 3.205 3.823 . 0 0 "[ . 1 . 2 . 3 ]" 1
99 1 11 ILE MD 1 13 TYR QD 5.000 . 5.000 3.422 2.735 4.325 . 0 0 "[ . 1 . 2 . 3 ]" 1
100 1 11 ILE MD 1 13 TYR QE 5.000 . 5.000 3.861 2.096 4.631 . 0 0 "[ . 1 . 2 . 3 ]" 1
101 1 11 ILE MG 1 12 TYR H 5.000 . 5.000 3.976 2.288 4.321 . 0 0 "[ . 1 . 2 . 3 ]" 1
102 1 11 ILE MG 1 13 TYR QE 5.000 . 5.000 1.779 1.539 3.733 0.261 14 0 "[ . 1 . 2 . 3 ]" 1
103 1 12 TYR H 1 12 TYR QB 3.400 . 3.400 2.982 2.167 3.299 . 0 0 "[ . 1 . 2 . 3 ]" 1
104 1 12 TYR H 1 12 TYR QD 5.000 . 5.000 2.877 1.696 3.618 0.104 13 0 "[ . 1 . 2 . 3 ]" 1
105 1 12 TYR H 1 12 TYR QE 5.000 . 5.000 4.426 3.976 4.946 . 0 0 "[ . 1 . 2 . 3 ]" 1
106 1 12 TYR HA 1 12 TYR QD 3.400 . 3.400 2.050 1.680 2.830 0.120 4 0 "[ . 1 . 2 . 3 ]" 1
107 1 12 TYR HA 1 12 TYR QE 5.000 . 5.000 4.176 3.961 4.433 . 0 0 "[ . 1 . 2 . 3 ]" 1
108 1 12 TYR HA 1 13 TYR H 5.000 . 5.000 3.224 2.123 3.585 . 0 0 "[ . 1 . 2 . 3 ]" 1
109 1 12 TYR HA 1 13 TYR HA 5.000 . 5.000 5.058 4.369 5.331 0.331 15 0 "[ . 1 . 2 . 3 ]" 1
110 1 12 TYR HA 1 13 TYR QD 5.000 . 5.000 4.166 3.790 4.319 . 0 0 "[ . 1 . 2 . 3 ]" 1
111 1 12 TYR HA 1 13 TYR QE 5.000 . 5.000 4.496 4.130 4.765 . 0 0 "[ . 1 . 2 . 3 ]" 1
112 1 13 TYR H 1 13 TYR QD 5.000 . 5.000 2.626 2.187 3.168 . 0 0 "[ . 1 . 2 . 3 ]" 1
113 1 13 TYR H 1 13 TYR QE 5.000 . 5.000 4.171 3.754 4.530 . 0 0 "[ . 1 . 2 . 3 ]" 1
114 1 13 TYR HA 1 13 TYR QD 3.400 . 3.400 2.266 2.092 2.495 . 0 0 "[ . 1 . 2 . 3 ]" 1
115 1 13 TYR HA 1 13 TYR QE 5.000 . 5.000 4.554 4.430 4.766 . 0 0 "[ . 1 . 2 . 3 ]" 1
116 1 13 TYR HA 1 14 ARG H 5.000 . 5.000 2.918 2.134 3.593 . 0 0 "[ . 1 . 2 . 3 ]" 1
117 1 14 ARG H 1 14 ARG QD 5.000 . 5.000 3.857 1.880 5.216 0.216 31 0 "[ . 1 . 2 . 3 ]" 1
118 1 14 ARG H 1 14 ARG QG 5.000 . 5.000 3.310 2.028 4.451 . 0 0 "[ . 1 . 2 . 3 ]" 1
119 1 14 ARG HA 1 15 ARG H 5.000 . 5.000 2.659 2.142 3.568 . 0 0 "[ . 1 . 2 . 3 ]" 1
120 1 15 ARG H 1 15 ARG QG 3.400 . 3.400 2.706 1.869 3.995 0.595 28 1 "[ . 1 . 2 . + 3 ]" 1
121 1 15 ARG HA 1 16 TYR H 5.000 . 5.000 2.864 2.139 3.612 . 0 0 "[ . 1 . 2 . 3 ]" 1
122 1 16 TYR H 1 16 TYR QB 3.400 . 3.400 2.704 2.248 3.363 . 0 0 "[ . 1 . 2 . 3 ]" 1
123 1 16 TYR H 1 16 TYR QE 5.000 . 5.000 4.367 3.997 4.554 . 0 0 "[ . 1 . 2 . 3 ]" 1
124 1 16 TYR HA 1 17 ARG H 5.000 . 5.000 3.164 2.609 3.586 . 0 0 "[ . 1 . 2 . 3 ]" 1
125 1 16 TYR QD 1 17 ARG QB 5.000 . 5.000 2.707 1.869 3.215 . 0 0 "[ . 1 . 2 . 3 ]" 1
126 1 16 TYR QE 1 17 ARG QB 3.400 . 3.400 2.675 2.185 2.768 . 0 0 "[ . 1 . 2 . 3 ]" 1
127 1 17 ARG H 1 17 ARG QD 5.000 . 5.000 4.181 1.971 4.478 . 0 0 "[ . 1 . 2 . 3 ]" 1
128 1 17 ARG H 1 17 ARG QG 5.000 . 5.000 3.727 2.025 4.471 . 0 0 "[ . 1 . 2 . 3 ]" 1
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