NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
383429 |
1k09   |
5183 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1k09
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 152
_Distance_constraint_stats_list.Viol_count 268
_Distance_constraint_stats_list.Viol_total 350.508
_Distance_constraint_stats_list.Viol_max 0.424
_Distance_constraint_stats_list.Viol_rms 0.0309
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0058
_Distance_constraint_stats_list.Viol_average_violations_only 0.0654
_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 LYS 1.921 0.424 12 0 "[ . 1 . 2]"
1 3 ALA 1.921 0.424 12 0 "[ . 1 . 2]"
1 5 ILE 0.187 0.088 12 0 "[ . 1 . 2]"
1 6 ILE 0.134 0.030 11 0 "[ . 1 . 2]"
1 7 ARG 0.279 0.090 16 0 "[ . 1 . 2]"
1 8 TYR 0.006 0.004 1 0 "[ . 1 . 2]"
1 9 PHE 0.719 0.230 1 0 "[ . 1 . 2]"
1 10 TYR 0.740 0.230 1 0 "[ . 1 . 2]"
1 11 ASN 0.581 0.170 15 0 "[ . 1 . 2]"
1 12 ALA 1.424 0.259 15 0 "[ . 1 . 2]"
1 13 LYS 3.267 0.339 15 0 "[ . 1 . 2]"
1 14 ASP 1.176 0.339 15 0 "[ . 1 . 2]"
1 15 GLY 3.500 0.296 18 0 "[ . 1 . 2]"
1 16 LEU 0.806 0.170 15 0 "[ . 1 . 2]"
1 17 ABA 0.371 0.195 10 0 "[ . 1 . 2]"
1 18 GLN 0.502 0.222 5 0 "[ . 1 . 2]"
1 19 THR 0.092 0.055 17 0 "[ . 1 . 2]"
1 20 PHE 0.287 0.090 16 0 "[ . 1 . 2]"
1 21 VAL 1.069 0.149 18 0 "[ . 1 . 2]"
1 22 TYR 0.498 0.149 18 0 "[ . 1 . 2]"
1 23 GLY 0.809 0.142 13 0 "[ . 1 . 2]"
1 24 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
2 2 LYS 1.549 0.393 10 0 "[ . 1 . 2]"
2 3 ALA 1.715 0.393 10 0 "[ . 1 . 2]"
2 4 ARG 1.209 0.153 6 0 "[ . 1 . 2]"
2 5 ILE 0.640 0.256 19 0 "[ . 1 . 2]"
2 6 ILE 0.911 0.141 1 0 "[ . 1 . 2]"
2 7 ARG 0.834 0.227 1 0 "[ . 1 . 2]"
2 8 TYR 0.302 0.095 5 0 "[ . 1 . 2]"
2 9 PHE 0.895 0.266 20 0 "[ . 1 . 2]"
2 10 TYR 1.540 0.397 6 0 "[ . 1 . 2]"
2 11 ASN 0.365 0.139 13 0 "[ . 1 . 2]"
2 12 ALA 0.530 0.087 18 0 "[ . 1 . 2]"
2 13 LYS 0.053 0.053 7 0 "[ . 1 . 2]"
2 14 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
2 15 GLY 0.584 0.087 18 0 "[ . 1 . 2]"
2 17 ABA 1.316 0.397 6 0 "[ . 1 . 2]"
2 18 GLN 0.560 0.266 20 0 "[ . 1 . 2]"
2 19 THR 0.215 0.095 5 0 "[ . 1 . 2]"
2 20 PHE 0.850 0.227 1 0 "[ . 1 . 2]"
2 21 VAL 0.250 0.134 2 0 "[ . 1 . 2]"
2 22 TYR 0.434 0.256 19 0 "[ . 1 . 2]"
2 23 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
2 24 GLY 0.005 0.005 12 0 "[ . 1 . 2]"
2 25 CYS 0.005 0.005 12 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 LYS H 1 3 ALA H 3.400 . 3.400 3.188 2.624 3.616 0.216 20 0 "[ . 1 . 2]" 1
2 1 2 LYS HA 1 3 ALA H 2.800 . 2.800 2.706 2.302 3.224 0.424 12 0 "[ . 1 . 2]" 1
3 1 5 ILE H 1 22 TYR H 5.000 . 5.000 4.419 2.959 5.088 0.088 12 0 "[ . 1 . 2]" 1
4 1 5 ILE HA 1 6 ILE H 2.800 . 2.800 2.458 2.211 2.820 0.020 16 0 "[ . 1 . 2]" 1
5 1 6 ILE HA 1 7 ARG H 2.800 . 2.800 2.363 2.202 2.810 0.010 13 0 "[ . 1 . 2]" 1
6 1 6 ILE HA 1 21 VAL HA 3.400 . 3.400 2.929 1.843 3.430 0.030 11 0 "[ . 1 . 2]" 1
7 1 6 ILE HA 1 22 TYR H 5.000 . 5.000 4.550 3.491 5.017 0.017 2 0 "[ . 1 . 2]" 1
8 1 6 ILE HB 1 8 TYR QE 5.000 . 7.125 4.898 2.911 6.303 . 0 0 "[ . 1 . 2]" 1
9 1 6 ILE MG 1 8 TYR QD 2.800 . 5.925 2.802 1.850 3.733 . 0 0 "[ . 1 . 2]" 1
10 1 6 ILE MG 1 8 TYR QE 3.400 . 6.525 3.347 2.236 4.863 . 0 0 "[ . 1 . 2]" 1
11 1 7 ARG H 1 8 TYR H 5.000 . 5.000 4.201 3.481 4.699 . 0 0 "[ . 1 . 2]" 1
12 1 7 ARG H 1 20 PHE H 5.000 . 5.000 4.189 2.738 5.005 0.005 20 0 "[ . 1 . 2]" 1
13 1 7 ARG HA 1 8 TYR H 2.800 . 2.800 2.279 2.213 2.467 . 0 0 "[ . 1 . 2]" 1
14 1 7 ARG O 1 20 PHE N 2.950 2.850 3.050 3.033 2.843 3.140 0.090 16 0 "[ . 1 . 2]" 1
15 1 8 TYR HA 1 8 TYR QD 3.400 . 5.525 3.334 2.356 3.708 . 0 0 "[ . 1 . 2]" 1
16 1 8 TYR HA 1 8 TYR QE 5.000 . 7.125 5.135 4.147 5.608 . 0 0 "[ . 1 . 2]" 1
17 1 8 TYR HA 1 9 PHE H 2.800 . 2.800 2.438 2.203 2.684 . 0 0 "[ . 1 . 2]" 1
18 1 8 TYR HA 1 9 PHE QD 5.000 . 7.125 3.843 3.003 4.866 . 0 0 "[ . 1 . 2]" 1
19 1 8 TYR HA 1 19 THR HA 2.800 . 2.800 2.382 1.904 2.804 0.004 1 0 "[ . 1 . 2]" 1
20 1 8 TYR HA 1 20 PHE H 5.000 . 5.000 3.165 2.330 4.346 . 0 0 "[ . 1 . 2]" 1
21 1 8 TYR QB 1 8 TYR QD 2.800 . 5.810 2.162 2.148 2.295 . 0 0 "[ . 1 . 2]" 1
22 1 8 TYR QB 1 9 PHE QE 3.400 . 6.410 5.223 4.538 5.417 . 0 0 "[ . 1 . 2]" 1
23 1 8 TYR QD 1 19 THR HA 5.000 . 7.125 3.859 3.461 4.385 . 0 0 "[ . 1 . 2]" 1
24 1 8 TYR QE 1 19 THR MG 5.000 . 8.125 4.174 2.300 5.874 . 0 0 "[ . 1 . 2]" 1
25 1 9 PHE H 1 10 TYR H 5.000 . 5.000 3.734 2.127 4.457 . 0 0 "[ . 1 . 2]" 1
26 1 9 PHE H 1 19 THR HA 5.000 . 5.000 3.661 3.095 4.464 . 0 0 "[ . 1 . 2]" 1
27 1 9 PHE HA 1 10 TYR H 2.800 . 2.800 2.525 2.222 3.030 0.230 1 0 "[ . 1 . 2]" 1
28 1 9 PHE QB 1 9 PHE QD 2.800 . 5.810 2.168 2.153 2.217 . 0 0 "[ . 1 . 2]" 1
29 1 9 PHE QD 1 10 TYR HA 5.000 . 7.125 6.038 3.873 6.580 . 0 0 "[ . 1 . 2]" 1
30 1 9 PHE QD 1 18 GLN QB 2.800 . 5.810 2.983 1.877 4.702 . 0 0 "[ . 1 . 2]" 1
31 1 9 PHE QD 1 18 GLN QG 5.000 . 8.010 4.102 2.339 5.386 . 0 0 "[ . 1 . 2]" 1
32 1 9 PHE N 1 18 GLN O 2.950 2.850 3.050 2.971 2.832 3.272 0.222 5 0 "[ . 1 . 2]" 1
33 1 10 TYR HA 1 10 TYR QD 2.800 . 4.925 2.422 1.868 3.278 . 0 0 "[ . 1 . 2]" 1
34 1 10 TYR HA 1 10 TYR QE 3.400 . 5.525 4.380 4.046 5.199 . 0 0 "[ . 1 . 2]" 1
35 1 10 TYR HA 1 11 ASN H 3.400 . 3.400 2.364 2.198 3.456 0.056 5 0 "[ . 1 . 2]" 1
36 1 10 TYR HA 1 17 ABA HA 2.800 . 2.800 2.480 1.809 2.995 0.195 10 0 "[ . 1 . 2]" 1
37 1 10 TYR HA 1 18 GLN H 5.000 . 5.000 4.089 2.782 5.028 0.028 15 0 "[ . 1 . 2]" 1
38 1 10 TYR QB 1 10 TYR QD 2.800 . 5.810 2.182 2.149 2.291 . 0 0 "[ . 1 . 2]" 1
39 1 10 TYR QD 1 12 ALA HA 5.000 . 7.125 4.509 3.387 5.342 . 0 0 "[ . 1 . 2]" 1
40 1 10 TYR QD 1 12 ALA MB 2.800 . 5.925 3.403 1.793 4.569 0.007 18 0 "[ . 1 . 2]" 1
41 1 10 TYR QD 1 17 ABA HA 2.800 . 4.925 3.826 2.069 4.647 . 0 0 "[ . 1 . 2]" 1
42 1 10 TYR QE 1 12 ALA HA 2.800 . 4.925 3.671 2.388 4.709 . 0 0 "[ . 1 . 2]" 1
43 1 10 TYR QE 1 12 ALA MB 2.800 . 5.925 2.704 1.847 3.822 . 0 0 "[ . 1 . 2]" 1
44 1 10 TYR QE 1 17 ABA HA 5.000 . 7.125 5.285 4.196 5.830 . 0 0 "[ . 1 . 2]" 1
45 1 11 ASN H 1 12 ALA H 5.000 . 5.000 3.465 2.388 4.475 . 0 0 "[ . 1 . 2]" 1
46 1 11 ASN H 1 17 ABA HA 5.000 . 5.000 2.947 1.867 5.084 0.084 5 0 "[ . 1 . 2]" 1
47 1 11 ASN O 1 16 LEU N 2.950 2.850 3.050 3.027 2.842 3.220 0.170 15 0 "[ . 1 . 2]" 1
48 1 12 ALA H 1 13 LYS H 5.000 . 5.000 3.207 2.425 4.647 . 0 0 "[ . 1 . 2]" 1
49 1 12 ALA HA 1 15 GLY H 5.000 . 5.000 3.273 2.578 4.082 . 0 0 "[ . 1 . 2]" 1
50 1 12 ALA O 1 15 GLY N 2.950 2.850 3.050 3.120 3.049 3.309 0.259 15 0 "[ . 1 . 2]" 1
51 1 13 LYS H 1 14 ASP H 3.400 . 3.400 3.367 3.033 3.739 0.339 15 0 "[ . 1 . 2]" 1
52 1 13 LYS H 1 15 GLY H 3.400 . 3.400 3.505 3.472 3.696 0.296 18 0 "[ . 1 . 2]" 1
53 1 13 LYS HA 1 14 ASP H 5.000 . 5.000 3.429 2.366 3.573 . 0 0 "[ . 1 . 2]" 1
54 1 14 ASP HA 1 15 GLY H 5.000 . 5.000 3.334 3.213 3.470 . 0 0 "[ . 1 . 2]" 1
55 1 15 GLY H 1 16 LEU H 5.000 . 5.000 2.849 2.412 3.380 . 0 0 "[ . 1 . 2]" 1
56 1 15 GLY QA 1 16 LEU H 5.000 . 5.885 2.633 2.252 2.994 . 0 0 "[ . 1 . 2]" 1
57 1 16 LEU HA 2 11 ASN HA 2.800 . 2.800 2.736 2.147 2.939 0.139 13 0 "[ . 1 . 2]" 1
58 1 16 LEU MD1 2 9 PHE QD 2.800 . 7.325 4.043 1.858 5.616 . 0 0 "[ . 1 . 2]" 1
59 1 16 LEU MD1 2 9 PHE QE 5.000 . 9.525 3.230 1.872 4.973 . 0 0 "[ . 1 . 2]" 1
60 1 16 LEU HG 2 9 PHE QD 3.400 . 5.525 4.105 3.075 5.146 . 0 0 "[ . 1 . 2]" 1
61 1 17 ABA HA 1 18 GLN H 2.800 . 2.800 2.442 2.217 2.738 . 0 0 "[ . 1 . 2]" 1
62 1 18 GLN H 1 19 THR H 5.000 . 5.000 4.521 4.000 4.692 . 0 0 "[ . 1 . 2]" 1
63 1 18 GLN HA 1 19 THR H 3.400 . 3.400 2.248 2.183 2.311 . 0 0 "[ . 1 . 2]" 1
64 1 18 GLN HA 2 9 PHE HA 2.800 . 2.800 2.562 2.042 2.859 0.059 13 0 "[ . 1 . 2]" 1
65 1 18 GLN QB 1 20 PHE QD 5.000 . 8.010 5.468 2.551 6.527 . 0 0 "[ . 1 . 2]" 1
66 1 18 GLN QB 2 9 PHE QD 2.800 . 5.810 3.624 2.270 4.851 . 0 0 "[ . 1 . 2]" 1
67 1 18 GLN QG 2 9 PHE QD 2.800 . 5.810 2.913 1.909 4.380 . 0 0 "[ . 1 . 2]" 1
68 1 19 THR HA 1 20 PHE H 3.400 . 3.400 2.351 2.190 2.597 . 0 0 "[ . 1 . 2]" 1
69 1 19 THR HB 2 8 TYR HA 5.000 . 5.000 4.550 4.004 5.032 0.032 5 0 "[ . 1 . 2]" 1
70 1 19 THR HB 2 8 TYR QD 2.800 . 4.925 3.552 1.882 4.496 . 0 0 "[ . 1 . 2]" 1
71 1 19 THR HB 2 8 TYR QE 5.000 . 7.125 5.570 2.864 6.559 . 0 0 "[ . 1 . 2]" 1
72 1 19 THR MG 2 8 TYR QD 2.800 . 5.925 2.887 1.745 3.638 0.055 17 0 "[ . 1 . 2]" 1
73 1 19 THR MG 2 8 TYR QE 3.400 . 6.525 4.239 1.873 5.033 . 0 0 "[ . 1 . 2]" 1
74 1 20 PHE HA 1 21 VAL H 2.800 . 2.800 2.248 2.201 2.393 . 0 0 "[ . 1 . 2]" 1
75 1 20 PHE HA 2 7 ARG HA 3.400 . 3.400 2.466 2.007 3.428 0.028 2 0 "[ . 1 . 2]" 1
76 1 20 PHE HA 2 8 TYR H 5.000 . 5.000 2.781 1.859 4.283 . 0 0 "[ . 1 . 2]" 1
77 1 20 PHE QB 1 20 PHE QD 2.800 . 5.810 2.189 2.149 2.342 . 0 0 "[ . 1 . 2]" 1
78 1 20 PHE QB 2 9 PHE QD 5.000 . 8.010 5.821 4.569 6.484 . 0 0 "[ . 1 . 2]" 1
79 1 20 PHE QD 2 7 ARG HA 5.000 . 7.125 3.315 1.826 5.378 . 0 0 "[ . 1 . 2]" 1
80 1 21 VAL H 1 22 TYR H 5.000 . 5.000 4.020 2.071 4.636 . 0 0 "[ . 1 . 2]" 1
81 1 21 VAL H 2 7 ARG HA 5.000 . 5.000 2.871 1.916 4.273 . 0 0 "[ . 1 . 2]" 1
82 1 21 VAL HA 1 22 TYR H 3.400 . 3.400 2.537 2.240 3.549 0.149 18 0 "[ . 1 . 2]" 1
83 1 21 VAL MG2 2 8 TYR QD 2.800 . 7.325 3.679 2.126 5.262 . 0 0 "[ . 1 . 2]" 1
84 1 21 VAL MG2 2 8 TYR QE 2.800 . 7.325 4.121 2.443 5.091 . 0 0 "[ . 1 . 2]" 1
85 1 21 VAL N 2 6 ILE O 2.950 2.850 3.050 3.051 2.840 3.191 0.141 1 0 "[ . 1 . 2]" 1
86 1 22 TYR H 1 23 GLY H 5.000 . 5.000 3.934 3.160 4.500 . 0 0 "[ . 1 . 2]" 1
87 1 22 TYR HA 1 23 GLY H 2.800 . 2.800 2.310 2.213 2.568 . 0 0 "[ . 1 . 2]" 1
88 1 22 TYR HA 2 5 ILE HA 5.000 . 5.000 2.558 1.790 4.731 0.010 5 0 "[ . 1 . 2]" 1
89 1 22 TYR QB 1 22 TYR QD 2.800 . 5.810 2.200 2.149 2.308 . 0 0 "[ . 1 . 2]" 1
90 1 22 TYR QD 2 5 ILE HA 5.000 . 7.125 3.338 1.801 5.615 . 0 0 "[ . 1 . 2]" 1
91 1 22 TYR QD 2 5 ILE MD 2.800 . 5.925 3.634 2.428 4.705 . 0 0 "[ . 1 . 2]" 1
92 1 22 TYR QE 1 24 GLY QA 5.000 . 8.010 4.457 2.438 6.562 . 0 0 "[ . 1 . 2]" 1
93 1 23 GLY H 1 24 GLY H 5.000 . 5.000 4.136 2.882 4.696 . 0 0 "[ . 1 . 2]" 1
94 1 23 GLY QA 1 24 GLY H 3.400 . 4.285 2.244 2.152 2.458 . 0 0 "[ . 1 . 2]" 1
95 1 23 GLY N 2 4 ARG O 2.950 2.850 3.050 3.081 2.987 3.192 0.142 13 0 "[ . 1 . 2]" 1
96 2 2 LYS H 2 3 ALA H 3.400 . 3.400 3.218 2.873 3.626 0.226 12 0 "[ . 1 . 2]" 1
97 2 2 LYS HA 2 3 ALA H 2.800 . 2.800 2.710 2.390 3.193 0.393 10 0 "[ . 1 . 2]" 1
98 2 3 ALA H 2 4 ARG H 5.000 . 5.000 4.223 3.114 4.689 . 0 0 "[ . 1 . 2]" 1
99 2 3 ALA HA 2 4 ARG H 2.800 . 2.800 2.535 2.212 2.907 0.107 19 0 "[ . 1 . 2]" 1
100 2 4 ARG HA 2 5 ILE H 3.400 . 3.400 2.749 2.208 3.553 0.153 6 0 "[ . 1 . 2]" 1
101 2 4 ARG HA 2 23 GLY QA 3.400 . 4.285 3.583 2.157 4.076 . 0 0 "[ . 1 . 2]" 1
102 2 5 ILE H 2 22 TYR H 5.000 . 5.000 4.582 3.393 5.256 0.256 19 0 "[ . 1 . 2]" 1
103 2 5 ILE HA 2 6 ILE H 2.800 . 2.800 2.408 2.174 2.886 0.086 17 0 "[ . 1 . 2]" 1
104 2 5 ILE MD 2 22 TYR QD 2.800 . 5.925 3.566 2.145 4.634 . 0 0 "[ . 1 . 2]" 1
105 2 5 ILE MD 2 22 TYR QE 2.800 . 5.925 3.612 2.007 4.616 . 0 0 "[ . 1 . 2]" 1
106 2 6 ILE HA 2 7 ARG H 3.400 . 3.400 2.307 2.189 2.658 . 0 0 "[ . 1 . 2]" 1
107 2 6 ILE HA 2 21 VAL HA 5.000 . 5.000 3.460 2.020 5.051 0.051 1 0 "[ . 1 . 2]" 1
108 2 6 ILE MD 2 8 TYR QD 5.000 . 8.125 3.914 2.032 5.611 . 0 0 "[ . 1 . 2]" 1
109 2 6 ILE MD 2 8 TYR QE 2.800 . 5.925 3.003 1.806 4.144 . 0 0 "[ . 1 . 2]" 1
110 2 7 ARG H 2 20 PHE H 5.000 . 5.000 3.024 1.969 4.822 . 0 0 "[ . 1 . 2]" 1
111 2 7 ARG HA 2 8 TYR H 5.000 . 5.000 2.291 2.211 2.506 . 0 0 "[ . 1 . 2]" 1
112 2 7 ARG HA 2 20 PHE QE 5.000 . 7.125 6.033 4.681 6.555 . 0 0 "[ . 1 . 2]" 1
113 2 7 ARG O 2 20 PHE N 2.950 2.850 3.050 3.051 2.866 3.277 0.227 1 0 "[ . 1 . 2]" 1
114 2 8 TYR HA 2 8 TYR QD 2.800 . 4.925 2.576 1.825 3.553 . 0 0 "[ . 1 . 2]" 1
115 2 8 TYR HA 2 8 TYR QE 5.000 . 7.125 4.417 3.981 5.537 . 0 0 "[ . 1 . 2]" 1
116 2 8 TYR HA 2 9 PHE H 3.400 . 3.400 2.384 2.208 2.910 . 0 0 "[ . 1 . 2]" 1
117 2 8 TYR HA 2 19 THR HA 2.800 . 2.800 2.321 1.856 2.813 0.013 16 0 "[ . 1 . 2]" 1
118 2 8 TYR QB 2 8 TYR QD 2.800 . 5.810 2.186 2.148 2.325 . 0 0 "[ . 1 . 2]" 1
119 2 8 TYR QD 2 19 THR HA 5.000 . 7.125 3.537 1.752 4.605 0.048 17 0 "[ . 1 . 2]" 1
120 2 8 TYR QD 2 19 THR HB 5.000 . 7.125 4.300 3.242 5.551 . 0 0 "[ . 1 . 2]" 1
121 2 8 TYR QD 2 19 THR MG 2.800 . 5.925 2.663 1.705 4.511 0.095 5 0 "[ . 1 . 2]" 1
122 2 8 TYR QE 2 19 THR HA 5.000 . 7.125 4.760 3.570 5.977 . 0 0 "[ . 1 . 2]" 1
123 2 8 TYR QE 2 19 THR HB 5.000 . 7.125 4.565 3.240 6.675 . 0 0 "[ . 1 . 2]" 1
124 2 8 TYR QE 2 19 THR MG 2.800 . 5.925 2.653 1.828 4.080 . 0 0 "[ . 1 . 2]" 1
125 2 9 PHE H 2 18 GLN H 5.000 . 5.000 3.798 2.721 5.012 0.012 19 0 "[ . 1 . 2]" 1
126 2 9 PHE HA 2 9 PHE QD 2.800 . 4.925 2.711 1.905 3.694 . 0 0 "[ . 1 . 2]" 1
127 2 9 PHE HA 2 9 PHE QE 5.000 . 7.125 4.621 4.057 5.594 . 0 0 "[ . 1 . 2]" 1
128 2 9 PHE HA 2 10 TYR H 2.800 . 2.800 2.427 2.206 2.925 0.125 20 0 "[ . 1 . 2]" 1
129 2 9 PHE QB 2 9 PHE QD 2.800 . 5.810 2.185 2.148 2.353 . 0 0 "[ . 1 . 2]" 1
130 2 9 PHE QB 2 20 PHE QD 5.000 . 8.010 4.866 3.334 6.209 . 0 0 "[ . 1 . 2]" 1
131 2 9 PHE QD 2 11 ASN HA 5.000 . 7.125 5.080 3.916 6.629 . 0 0 "[ . 1 . 2]" 1
132 2 9 PHE QD 2 11 ASN QB 5.000 . 8.010 3.865 1.874 5.854 . 0 0 "[ . 1 . 2]" 1
133 2 9 PHE QE 2 18 GLN QB 2.800 . 5.810 4.344 3.005 4.953 . 0 0 "[ . 1 . 2]" 1
134 2 9 PHE N 2 18 GLN O 2.950 2.850 3.050 3.007 2.836 3.316 0.266 20 0 "[ . 1 . 2]" 1
135 2 10 TYR HA 2 17 ABA HA 3.400 . 3.400 3.124 2.022 3.797 0.397 6 0 "[ . 1 . 2]" 1
136 2 10 TYR QD 2 12 ALA HA 5.000 . 7.125 5.049 3.871 6.604 . 0 0 "[ . 1 . 2]" 1
137 2 10 TYR QE 2 12 ALA HA 5.000 . 7.125 4.822 3.541 6.517 . 0 0 "[ . 1 . 2]" 1
138 2 12 ALA H 2 13 LYS H 5.000 . 5.000 4.036 2.291 4.668 . 0 0 "[ . 1 . 2]" 1
139 2 12 ALA HA 2 15 GLY H 5.000 . 5.000 4.568 3.644 5.078 0.078 6 0 "[ . 1 . 2]" 1
140 2 12 ALA O 2 15 GLY N 2.950 2.850 3.050 2.990 2.836 3.137 0.087 18 0 "[ . 1 . 2]" 1
141 2 13 LYS H 2 14 ASP H 5.000 . 5.000 3.743 2.745 4.702 . 0 0 "[ . 1 . 2]" 1
142 2 13 LYS H 2 15 GLY H 5.000 . 5.000 4.597 3.799 5.053 0.053 7 0 "[ . 1 . 2]" 1
143 2 14 ASP H 2 15 GLY H 3.400 . 3.400 2.655 1.866 3.216 . 0 0 "[ . 1 . 2]" 1
144 2 18 GLN QB 2 20 PHE QE 3.400 . 6.410 3.272 2.044 4.374 . 0 0 "[ . 1 . 2]" 1
145 2 19 THR HA 2 20 PHE H 2.800 . 2.800 2.278 2.214 2.406 . 0 0 "[ . 1 . 2]" 1
146 2 20 PHE HA 2 21 VAL H 2.800 . 2.800 2.442 2.195 2.831 0.031 19 0 "[ . 1 . 2]" 1
147 2 20 PHE QB 2 20 PHE QD 2.800 . 5.810 2.186 2.146 2.359 . 0 0 "[ . 1 . 2]" 1
148 2 21 VAL HA 2 22 TYR H 2.800 . 2.800 2.379 2.199 2.934 0.134 2 0 "[ . 1 . 2]" 1
149 2 22 TYR QB 2 22 TYR QD 2.800 . 5.810 2.178 2.148 2.291 . 0 0 "[ . 1 . 2]" 1
150 2 23 GLY H 2 24 GLY H 5.000 . 5.000 3.775 2.169 4.688 . 0 0 "[ . 1 . 2]" 1
151 2 23 GLY QA 2 24 GLY H 3.400 . 4.285 2.350 2.159 2.914 . 0 0 "[ . 1 . 2]" 1
152 2 24 GLY H 2 25 CYS H 3.400 . 3.400 2.602 1.874 3.405 0.005 12 0 "[ . 1 . 2]" 1
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