NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
576028 |
2mkb   |
19765 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mkb
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 173
_Distance_constraint_stats_list.Viol_count 581
_Distance_constraint_stats_list.Viol_total 4119.646
_Distance_constraint_stats_list.Viol_max 0.496
_Distance_constraint_stats_list.Viol_rms 0.1009
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0304
_Distance_constraint_stats_list.Viol_average_violations_only 0.2532
_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 HIS 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 2 ALA 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 3 TRP 1.128 0.219 14 0 "[ . 1 . 2 . ]"
1 4 TYR 3.593 0.392 17 0 "[ . 1 . 2 . ]"
1 5 SER 12.425 0.467 12 0 "[ . 1 . 2 . ]"
1 6 HIS 27.544 0.467 12 0 "[ . 1 . 2 . ]"
1 7 TYR 32.553 0.477 9 0 "[ . 1 . 2 . ]"
1 8 VAL 25.662 0.477 9 0 "[ . 1 . 2 . ]"
1 9 LEU 18.133 0.432 15 0 "[ . 1 . 2 . ]"
1 10 LYS 8.610 0.384 25 0 "[ . 1 . 2 . ]"
1 11 PHE 2.977 0.232 2 0 "[ . 1 . 2 . ]"
1 12 PHE 0.257 0.064 22 0 "[ . 1 . 2 . ]"
1 13 LEU 1.113 0.227 17 0 "[ . 1 . 2 . ]"
1 14 LEU 17.397 0.479 17 0 "[ . 1 . 2 . ]"
1 15 VAL 12.531 0.479 17 0 "[ . 1 . 2 . ]"
1 16 PHE 0.943 0.227 17 0 "[ . 1 . 2 . ]"
1 17 GLY 1.903 0.318 28 0 "[ . 1 . 2 . ]"
1 18 GLU 18.429 0.496 10 0 "[ . 1 . 2 . ]"
1 19 ASN 23.650 0.488 10 0 "[ . 1 . 2 . ]"
1 20 GLY 11.361 0.448 3 0 "[ . 1 . 2 . ]"
1 21 VAL 20.802 0.496 10 0 "[ . 1 . 2 . ]"
1 22 PHE 21.233 0.480 23 0 "[ . 1 . 2 . ]"
1 23 PHE 13.228 0.476 17 0 "[ . 1 . 2 . ]"
1 24 TYR 12.353 0.479 28 0 "[ . 1 . 2 . ]"
1 25 LYS 6.436 0.479 28 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 HIS HA 1 2 ALA H 3.900 . 4.300 2.872 2.215 3.607 . 0 0 "[ . 1 . 2 . ]" 1
2 1 1 HIS QB 1 2 ALA H 5.000 . 6.500 3.094 2.047 4.064 . 0 0 "[ . 1 . 2 . ]" 1
3 1 2 ALA HA 1 3 TRP H 2.800 . 3.100 2.458 2.200 3.031 . 0 0 "[ . 1 . 2 . ]" 1
4 1 2 ALA MB 1 3 TRP H 2.800 . 4.100 2.924 2.022 3.719 . 0 0 "[ . 1 . 2 . ]" 1
5 1 2 ALA MB 1 4 TYR QD 5.000 . 8.500 3.906 1.917 5.522 . 0 0 "[ . 1 . 2 . ]" 1
6 1 2 ALA MB 1 4 TYR QE 5.000 . 8.500 4.454 2.070 6.372 . 0 0 "[ . 1 . 2 . ]" 1
7 1 3 TRP H 1 4 TYR H 3.900 . 4.300 3.389 2.127 4.519 0.219 14 0 "[ . 1 . 2 . ]" 1
8 1 3 TRP HA 1 4 TYR H 3.900 . 4.300 2.819 2.221 3.605 . 0 0 "[ . 1 . 2 . ]" 1
9 1 3 TRP HA 1 5 SER H 5.000 . 5.500 3.612 3.086 4.427 . 0 0 "[ . 1 . 2 . ]" 1
10 1 3 TRP HA 1 6 HIS H 5.000 . 5.500 5.055 3.906 5.702 0.202 27 0 "[ . 1 . 2 . ]" 1
11 1 3 TRP HB2 1 4 TYR H 5.000 . 5.500 4.011 1.837 4.705 . 0 0 "[ . 1 . 2 . ]" 1
12 1 4 TYR H 1 5 SER H 2.800 . 3.100 2.513 2.033 3.109 0.009 27 0 "[ . 1 . 2 . ]" 1
13 1 4 TYR HA 1 5 SER H 2.800 . 3.100 3.156 2.726 3.492 0.392 17 0 "[ . 1 . 2 . ]" 1
14 1 4 TYR HA 1 7 TYR H 3.900 . 4.300 3.595 2.814 4.398 0.098 5 0 "[ . 1 . 2 . ]" 1
15 1 4 TYR HB2 1 5 SER H 5.000 . 5.500 4.433 3.984 4.720 . 0 0 "[ . 1 . 2 . ]" 1
16 1 4 TYR HB3 1 5 SER H 5.000 . 5.500 4.286 3.665 4.651 . 0 0 "[ . 1 . 2 . ]" 1
17 1 4 TYR QD 1 8 VAL MG1 3.900 . 7.300 4.374 2.811 5.309 . 0 0 "[ . 1 . 2 . ]" 1
18 1 4 TYR QE 1 8 VAL MG1 5.000 . 8.500 4.935 3.116 5.992 . 0 0 "[ . 1 . 2 . ]" 1
19 1 5 SER H 1 6 HIS H 3.900 . 4.300 2.470 2.060 2.951 . 0 0 "[ . 1 . 2 . ]" 1
20 1 5 SER HA 1 6 HIS H 2.800 . 3.100 3.405 3.075 3.567 0.467 12 0 "[ . 1 . 2 . ]" 1
21 1 5 SER HA 1 7 TYR H 5.000 . 5.500 4.388 4.009 4.728 . 0 0 "[ . 1 . 2 . ]" 1
22 1 5 SER HA 1 8 VAL H 3.900 . 4.300 3.964 3.684 4.332 0.032 21 0 "[ . 1 . 2 . ]" 1
23 1 5 SER HA 1 8 VAL HB 3.900 . 4.300 4.234 3.857 4.432 0.132 14 0 "[ . 1 . 2 . ]" 1
24 1 5 SER HA 1 8 VAL MG1 5.000 . 6.500 2.546 2.210 3.187 . 0 0 "[ . 1 . 2 . ]" 1
25 1 5 SER HA 1 8 VAL MG2 5.000 . 6.500 4.842 4.415 5.290 . 0 0 "[ . 1 . 2 . ]" 1
26 1 6 HIS H 1 7 TYR H 3.900 . 4.300 2.303 2.097 2.519 . 0 0 "[ . 1 . 2 . ]" 1
27 1 6 HIS HA 1 7 TYR H 2.800 . 3.100 3.524 3.485 3.563 0.463 19 0 "[ . 1 . 2 . ]" 1
28 1 6 HIS HA 1 9 LEU H 2.800 . 3.100 3.324 3.231 3.414 0.314 22 0 "[ . 1 . 2 . ]" 1
29 1 6 HIS HA 1 9 LEU HB2 5.000 . 5.500 2.834 2.470 3.450 . 0 0 "[ . 1 . 2 . ]" 1
30 1 6 HIS HA 1 9 LEU HB3 2.800 . 3.100 2.887 2.578 3.152 0.052 6 0 "[ . 1 . 2 . ]" 1
31 1 6 HIS HA 1 9 LEU MD2 5.000 . 6.500 3.785 3.001 4.503 . 0 0 "[ . 1 . 2 . ]" 1
32 1 6 HIS HA 1 10 LYS H 5.000 . 5.500 4.201 3.725 4.521 . 0 0 "[ . 1 . 2 . ]" 1
33 1 6 HIS QB 1 7 TYR H 3.900 . 5.300 2.756 2.459 3.567 . 0 0 "[ . 1 . 2 . ]" 1
34 1 7 TYR H 1 8 VAL H 3.900 . 4.300 2.717 2.618 2.826 . 0 0 "[ . 1 . 2 . ]" 1
35 1 7 TYR HA 1 8 VAL H 2.800 . 3.100 3.561 3.538 3.577 0.477 9 0 "[ . 1 . 2 . ]" 1
36 1 7 TYR HA 1 9 LEU H 5.000 . 5.500 4.151 4.076 4.221 . 0 0 "[ . 1 . 2 . ]" 1
37 1 7 TYR HA 1 10 LYS H 2.800 . 3.100 3.372 3.284 3.484 0.384 25 0 "[ . 1 . 2 . ]" 1
38 1 7 TYR HA 1 10 LYS QB 2.800 . 4.100 2.722 2.460 3.120 . 0 0 "[ . 1 . 2 . ]" 1
39 1 7 TYR HB2 1 8 VAL H 2.800 . 3.100 2.554 2.349 2.885 . 0 0 "[ . 1 . 2 . ]" 1
40 1 7 TYR HB3 1 8 VAL H 3.900 . 4.300 3.328 2.946 3.565 . 0 0 "[ . 1 . 2 . ]" 1
41 1 8 VAL H 1 9 LEU H 3.900 . 4.300 2.625 2.558 2.681 . 0 0 "[ . 1 . 2 . ]" 1
42 1 8 VAL HA 1 9 LEU H 2.800 . 3.100 3.517 3.495 3.532 0.432 15 0 "[ . 1 . 2 . ]" 1
43 1 8 VAL HA 1 10 LYS H 5.000 . 5.500 4.451 4.235 4.606 . 0 0 "[ . 1 . 2 . ]" 1
44 1 8 VAL HA 1 11 PHE H 3.900 . 4.300 3.589 3.452 3.841 . 0 0 "[ . 1 . 2 . ]" 1
45 1 8 VAL HA 1 11 PHE HB2 5.000 . 5.500 3.638 3.138 4.169 . 0 0 "[ . 1 . 2 . ]" 1
46 1 8 VAL HA 1 11 PHE HB3 2.800 . 3.100 2.854 2.420 3.155 0.055 13 0 "[ . 1 . 2 . ]" 1
47 1 8 VAL HB 1 9 LEU H 3.900 . 4.300 3.931 3.845 3.991 . 0 0 "[ . 1 . 2 . ]" 1
48 1 8 VAL MG1 1 9 LEU H 5.000 . 6.500 2.106 1.953 2.237 . 0 0 "[ . 1 . 2 . ]" 1
49 1 8 VAL MG1 1 12 PHE QD 5.000 . 8.500 4.931 4.037 5.750 . 0 0 "[ . 1 . 2 . ]" 1
50 1 8 VAL MG2 1 9 LEU H 5.000 . 6.500 3.799 3.658 4.018 . 0 0 "[ . 1 . 2 . ]" 1
51 1 8 VAL MG2 1 11 PHE QD 5.000 . 8.500 4.198 3.403 4.714 . 0 0 "[ . 1 . 2 . ]" 1
52 1 8 VAL MG2 1 12 PHE QD 2.800 . 6.100 3.434 2.300 4.583 . 0 0 "[ . 1 . 2 . ]" 1
53 1 9 LEU H 1 10 LYS H 2.800 . 3.100 2.534 2.413 2.619 . 0 0 "[ . 1 . 2 . ]" 1
54 1 9 LEU HA 1 10 LYS H 3.900 . 4.300 3.572 3.534 3.586 . 0 0 "[ . 1 . 2 . ]" 1
55 1 9 LEU HA 1 11 PHE H 5.000 . 5.500 4.572 4.380 4.738 . 0 0 "[ . 1 . 2 . ]" 1
56 1 9 LEU HA 1 12 PHE H 5.000 . 5.500 3.665 3.436 4.283 . 0 0 "[ . 1 . 2 . ]" 1
57 1 9 LEU HA 1 12 PHE QB 2.800 . 4.100 2.757 2.425 3.340 . 0 0 "[ . 1 . 2 . ]" 1
58 1 9 LEU HA 1 13 LEU H 5.000 . 5.500 4.125 3.670 4.415 . 0 0 "[ . 1 . 2 . ]" 1
59 1 9 LEU HB2 1 10 LYS H 3.900 . 4.300 3.620 3.359 3.863 . 0 0 "[ . 1 . 2 . ]" 1
60 1 9 LEU HB3 1 10 LYS H 2.800 . 3.100 2.615 2.449 3.103 0.003 12 0 "[ . 1 . 2 . ]" 1
61 1 10 LYS H 1 11 PHE H 2.800 . 3.100 2.638 2.347 2.771 . 0 0 "[ . 1 . 2 . ]" 1
62 1 10 LYS HA 1 11 PHE H 3.900 . 4.300 3.575 3.558 3.589 . 0 0 "[ . 1 . 2 . ]" 1
63 1 10 LYS HA 1 12 PHE H 5.000 . 5.500 4.577 4.401 4.949 . 0 0 "[ . 1 . 2 . ]" 1
64 1 10 LYS HA 1 13 LEU H 5.000 . 5.500 3.609 3.462 4.053 . 0 0 "[ . 1 . 2 . ]" 1
65 1 10 LYS HA 1 13 LEU HB2 3.900 . 4.300 3.394 2.845 3.941 . 0 0 "[ . 1 . 2 . ]" 1
66 1 10 LYS HA 1 13 LEU HB3 2.800 . 3.100 3.023 2.579 3.233 0.133 26 0 "[ . 1 . 2 . ]" 1
67 1 10 LYS HA 1 14 LEU H 3.900 . 4.300 4.227 3.937 4.390 0.090 21 0 "[ . 1 . 2 . ]" 1
68 1 10 LYS QB 1 11 PHE H 2.800 . 4.100 2.525 2.385 2.657 . 0 0 "[ . 1 . 2 . ]" 1
69 1 11 PHE H 1 12 PHE H 2.800 . 3.100 2.719 2.634 2.811 . 0 0 "[ . 1 . 2 . ]" 1
70 1 11 PHE HA 1 12 PHE H 5.000 . 5.500 3.583 3.566 3.603 . 0 0 "[ . 1 . 2 . ]" 1
71 1 11 PHE HA 1 13 LEU H 5.000 . 5.500 4.577 4.413 4.701 . 0 0 "[ . 1 . 2 . ]" 1
72 1 11 PHE HA 1 14 LEU H 3.900 . 4.300 3.499 3.325 3.604 . 0 0 "[ . 1 . 2 . ]" 1
73 1 11 PHE HA 1 14 LEU HB2 2.800 . 3.100 3.064 2.383 3.258 0.158 25 0 "[ . 1 . 2 . ]" 1
74 1 11 PHE HA 1 14 LEU HB3 2.800 . 3.100 3.058 2.611 3.332 0.232 2 0 "[ . 1 . 2 . ]" 1
75 1 11 PHE HA 1 15 VAL H 5.000 . 5.500 4.243 3.611 4.759 . 0 0 "[ . 1 . 2 . ]" 1
76 1 11 PHE HB2 1 12 PHE H 5.000 . 5.500 3.793 3.620 3.938 . 0 0 "[ . 1 . 2 . ]" 1
77 1 11 PHE HB3 1 12 PHE H 3.900 . 4.300 2.472 2.358 2.615 . 0 0 "[ . 1 . 2 . ]" 1
78 1 11 PHE QD 1 14 LEU MD1 5.000 . 8.500 5.316 4.212 6.023 . 0 0 "[ . 1 . 2 . ]" 1
79 1 11 PHE QD 1 14 LEU MD2 5.000 . 8.500 4.479 3.136 6.264 . 0 0 "[ . 1 . 2 . ]" 1
80 1 11 PHE QD 1 15 VAL MG1 3.900 . 7.300 5.012 4.103 5.579 . 0 0 "[ . 1 . 2 . ]" 1
81 1 11 PHE QD 1 15 VAL MG2 5.000 . 8.500 3.366 2.619 4.026 . 0 0 "[ . 1 . 2 . ]" 1
82 1 12 PHE H 1 13 LEU H 2.800 . 3.100 2.732 2.636 2.840 . 0 0 "[ . 1 . 2 . ]" 1
83 1 12 PHE HA 1 13 LEU H 3.900 . 4.300 3.580 3.567 3.591 . 0 0 "[ . 1 . 2 . ]" 1
84 1 12 PHE HA 1 14 LEU H 5.000 . 5.500 4.325 4.126 4.555 . 0 0 "[ . 1 . 2 . ]" 1
85 1 12 PHE HA 1 15 VAL H 3.900 . 4.300 3.566 3.429 3.737 . 0 0 "[ . 1 . 2 . ]" 1
86 1 12 PHE HA 1 15 VAL HB 2.800 . 3.100 2.912 2.626 3.128 0.028 8 0 "[ . 1 . 2 . ]" 1
87 1 12 PHE HA 1 15 VAL MG1 5.000 . 6.500 4.164 3.862 4.410 . 0 0 "[ . 1 . 2 . ]" 1
88 1 12 PHE HA 1 15 VAL MG2 5.000 . 6.500 3.607 2.636 4.191 . 0 0 "[ . 1 . 2 . ]" 1
89 1 12 PHE HA 1 16 PHE H 3.900 . 4.300 3.652 2.853 4.364 0.064 22 0 "[ . 1 . 2 . ]" 1
90 1 12 PHE QB 1 13 LEU H 2.800 . 4.100 2.516 2.349 2.652 . 0 0 "[ . 1 . 2 . ]" 1
91 1 13 LEU H 1 14 LEU H 2.800 . 3.100 2.664 2.563 2.771 . 0 0 "[ . 1 . 2 . ]" 1
92 1 13 LEU H 1 15 VAL H 5.000 . 5.500 4.259 3.942 4.577 . 0 0 "[ . 1 . 2 . ]" 1
93 1 13 LEU HA 1 14 LEU H 5.000 . 5.500 3.553 3.528 3.577 . 0 0 "[ . 1 . 2 . ]" 1
94 1 13 LEU HA 1 15 VAL H 5.000 . 5.500 4.484 4.014 5.203 . 0 0 "[ . 1 . 2 . ]" 1
95 1 13 LEU HA 1 16 PHE H 3.900 . 4.300 3.878 3.365 4.527 0.227 17 0 "[ . 1 . 2 . ]" 1
96 1 13 LEU HA 1 16 PHE HB2 5.000 . 5.500 3.932 2.418 5.250 . 0 0 "[ . 1 . 2 . ]" 1
97 1 13 LEU HA 1 16 PHE HB3 5.000 . 5.500 3.303 2.606 4.084 . 0 0 "[ . 1 . 2 . ]" 1
98 1 13 LEU HA 1 17 GLY H 3.900 . 4.300 3.476 2.444 4.329 0.029 27 0 "[ . 1 . 2 . ]" 1
99 1 13 LEU HB2 1 14 LEU H 5.000 . 5.500 3.740 3.395 3.992 . 0 0 "[ . 1 . 2 . ]" 1
100 1 13 LEU HB3 1 14 LEU H 2.800 . 3.100 2.699 2.499 2.889 . 0 0 "[ . 1 . 2 . ]" 1
101 1 13 LEU QD 1 16 PHE QD 5.000 . 9.900 4.881 3.401 6.442 . 0 0 "[ . 1 . 2 . ]" 1
102 1 13 LEU HG 1 14 LEU H 5.000 . 5.500 4.470 3.979 5.209 . 0 0 "[ . 1 . 2 . ]" 1
103 1 14 LEU H 1 15 VAL H 3.900 . 4.300 2.616 2.493 2.739 . 0 0 "[ . 1 . 2 . ]" 1
104 1 14 LEU H 1 16 PHE H 5.000 . 5.500 4.270 3.978 4.632 . 0 0 "[ . 1 . 2 . ]" 1
105 1 14 LEU HA 1 15 VAL H 2.800 . 3.100 3.542 3.460 3.579 0.479 17 0 "[ . 1 . 2 . ]" 1
106 1 14 LEU HA 1 17 GLY H 3.900 . 4.300 3.958 3.545 4.618 0.318 28 0 "[ . 1 . 2 . ]" 1
107 1 14 LEU HA 1 18 GLU H 5.000 . 5.500 4.151 3.540 5.074 . 0 0 "[ . 1 . 2 . ]" 1
108 1 14 LEU HB2 1 15 VAL H 3.900 . 4.300 3.586 3.017 3.929 . 0 0 "[ . 1 . 2 . ]" 1
109 1 14 LEU HB3 1 15 VAL H 3.900 . 4.300 2.620 2.216 3.155 . 0 0 "[ . 1 . 2 . ]" 1
110 1 14 LEU MD1 1 15 VAL H 5.000 . 6.500 4.575 3.571 5.013 . 0 0 "[ . 1 . 2 . ]" 1
111 1 14 LEU MD2 1 15 VAL H 5.000 . 6.500 4.108 3.209 4.779 . 0 0 "[ . 1 . 2 . ]" 1
112 1 14 LEU HG 1 15 VAL H 5.000 . 5.500 4.528 3.659 5.187 . 0 0 "[ . 1 . 2 . ]" 1
113 1 15 VAL H 1 16 PHE H 2.800 . 3.100 2.620 2.365 2.880 . 0 0 "[ . 1 . 2 . ]" 1
114 1 15 VAL HA 1 16 PHE H 3.900 . 4.300 3.588 3.555 3.608 . 0 0 "[ . 1 . 2 . ]" 1
115 1 15 VAL HA 1 17 GLY H 5.000 . 5.500 4.446 4.185 4.695 . 0 0 "[ . 1 . 2 . ]" 1
116 1 15 VAL HA 1 18 GLU H 5.000 . 5.500 3.805 3.469 4.221 . 0 0 "[ . 1 . 2 . ]" 1
117 1 15 VAL HA 1 18 GLU HB2 5.000 . 5.500 3.405 2.749 4.350 . 0 0 "[ . 1 . 2 . ]" 1
118 1 15 VAL HA 1 18 GLU HB3 5.000 . 5.500 4.058 3.022 5.539 0.039 26 0 "[ . 1 . 2 . ]" 1
119 1 15 VAL HB 1 16 PHE H 2.800 . 3.100 2.388 2.139 2.695 . 0 0 "[ . 1 . 2 . ]" 1
120 1 15 VAL MG1 1 16 PHE H 5.000 . 6.500 3.081 2.681 3.542 . 0 0 "[ . 1 . 2 . ]" 1
121 1 15 VAL MG2 1 16 PHE H 5.000 . 6.500 3.841 3.728 3.943 . 0 0 "[ . 1 . 2 . ]" 1
122 1 15 VAL MG2 1 19 ASN HD21 5.000 . 6.500 5.001 3.951 5.477 . 0 0 "[ . 1 . 2 . ]" 1
123 1 15 VAL MG2 1 19 ASN HD22 5.000 . 6.500 5.182 3.897 5.558 . 0 0 "[ . 1 . 2 . ]" 1
124 1 16 PHE H 1 17 GLY H 2.800 . 3.100 2.651 2.543 2.767 . 0 0 "[ . 1 . 2 . ]" 1
125 1 16 PHE H 1 18 GLU H 5.000 . 5.500 4.393 4.194 4.776 . 0 0 "[ . 1 . 2 . ]" 1
126 1 16 PHE HA 1 17 GLY H 3.900 . 4.300 3.558 3.510 3.580 . 0 0 "[ . 1 . 2 . ]" 1
127 1 16 PHE HA 1 18 GLU H 5.000 . 5.500 4.588 4.313 4.915 . 0 0 "[ . 1 . 2 . ]" 1
128 1 16 PHE HA 1 19 ASN HB2 5.000 . 5.500 2.562 2.166 5.508 0.008 10 0 "[ . 1 . 2 . ]" 1
129 1 16 PHE HA 1 19 ASN HB3 5.000 . 5.500 3.912 3.401 5.143 . 0 0 "[ . 1 . 2 . ]" 1
130 1 16 PHE HA 1 20 GLY H 5.000 . 5.500 4.526 3.821 4.933 . 0 0 "[ . 1 . 2 . ]" 1
131 1 16 PHE HB2 1 17 GLY H 3.900 . 4.300 3.619 2.694 3.990 . 0 0 "[ . 1 . 2 . ]" 1
132 1 16 PHE HB3 1 17 GLY H 2.800 . 3.100 2.782 2.557 3.172 0.072 13 0 "[ . 1 . 2 . ]" 1
133 1 17 GLY H 1 18 GLU H 3.900 . 4.300 2.738 2.630 2.890 . 0 0 "[ . 1 . 2 . ]" 1
134 1 17 GLY QA 1 18 GLU H 2.800 . 4.100 2.688 2.610 2.819 . 0 0 "[ . 1 . 2 . ]" 1
135 1 17 GLY QA 1 20 GLY H 2.800 . 4.100 3.415 3.256 3.593 . 0 0 "[ . 1 . 2 . ]" 1
136 1 17 GLY QA 1 21 VAL H 2.800 . 4.100 3.766 3.631 3.898 . 0 0 "[ . 1 . 2 . ]" 1
137 1 18 GLU H 1 19 ASN H 3.900 . 4.300 2.702 2.567 3.061 . 0 0 "[ . 1 . 2 . ]" 1
138 1 18 GLU HA 1 19 ASN H 2.800 . 3.100 3.539 3.494 3.588 0.488 10 0 "[ . 1 . 2 . ]" 1
139 1 18 GLU HA 1 20 GLY H 5.000 . 5.500 4.070 3.760 4.395 . 0 0 "[ . 1 . 2 . ]" 1
140 1 18 GLU HA 1 21 VAL H 2.800 . 3.100 3.317 3.133 3.596 0.496 10 0 "[ . 1 . 2 . ]" 1
141 1 18 GLU HB2 1 19 ASN H 3.900 . 4.300 3.268 2.363 3.839 . 0 0 "[ . 1 . 2 . ]" 1
142 1 18 GLU HB3 1 19 ASN H 3.900 . 4.300 3.006 2.433 3.694 . 0 0 "[ . 1 . 2 . ]" 1
143 1 18 GLU HG2 1 19 ASN H 5.000 . 5.500 4.742 4.037 5.402 . 0 0 "[ . 1 . 2 . ]" 1
144 1 18 GLU HG3 1 19 ASN H 5.000 . 5.500 4.808 3.791 5.272 . 0 0 "[ . 1 . 2 . ]" 1
145 1 19 ASN H 1 20 GLY H 2.800 . 3.100 2.635 2.503 2.717 . 0 0 "[ . 1 . 2 . ]" 1
146 1 19 ASN H 1 21 VAL H 5.000 . 5.500 4.141 3.930 4.375 . 0 0 "[ . 1 . 2 . ]" 1
147 1 19 ASN HA 1 20 GLY H 2.800 . 3.100 3.506 3.415 3.548 0.448 3 0 "[ . 1 . 2 . ]" 1
148 1 19 ASN HA 1 22 PHE H 5.000 . 5.500 4.141 3.208 5.018 . 0 0 "[ . 1 . 2 . ]" 1
149 1 19 ASN HB2 1 20 GLY H 3.900 . 4.300 3.024 2.708 3.943 . 0 0 "[ . 1 . 2 . ]" 1
150 1 19 ASN HB3 1 20 GLY H 5.000 . 5.500 3.527 3.236 4.111 . 0 0 "[ . 1 . 2 . ]" 1
151 1 20 GLY H 1 21 VAL H 2.800 . 3.100 2.338 2.046 2.668 . 0 0 "[ . 1 . 2 . ]" 1
152 1 20 GLY QA 1 21 VAL H 2.800 . 4.100 2.769 2.680 2.869 . 0 0 "[ . 1 . 2 . ]" 1
153 1 20 GLY QA 1 22 PHE H 3.900 . 5.300 4.072 3.619 4.780 . 0 0 "[ . 1 . 2 . ]" 1
154 1 20 GLY QA 1 23 PHE H 5.000 . 6.500 3.809 2.963 6.180 . 0 0 "[ . 1 . 2 . ]" 1
155 1 21 VAL H 1 22 PHE H 5.000 . 5.500 2.601 2.254 3.034 . 0 0 "[ . 1 . 2 . ]" 1
156 1 21 VAL HA 1 22 PHE H 2.800 . 3.100 3.535 3.475 3.580 0.480 23 0 "[ . 1 . 2 . ]" 1
157 1 21 VAL HA 1 23 PHE H 3.900 . 4.300 4.039 3.650 4.521 0.221 8 0 "[ . 1 . 2 . ]" 1
158 1 21 VAL HA 1 24 TYR HB2 5.000 . 5.500 3.826 2.370 5.502 0.002 28 0 "[ . 1 . 2 . ]" 1
159 1 21 VAL HA 1 24 TYR HB3 3.900 . 4.300 4.072 3.036 4.617 0.317 23 0 "[ . 1 . 2 . ]" 1
160 1 21 VAL HB 1 22 PHE H 2.800 . 3.100 2.765 2.195 3.507 0.407 26 0 "[ . 1 . 2 . ]" 1
161 1 21 VAL MG1 1 22 PHE H 5.000 . 6.500 3.412 2.585 3.913 . 0 0 "[ . 1 . 2 . ]" 1
162 1 21 VAL MG2 1 22 PHE H 5.000 . 6.500 3.894 1.949 4.156 . 0 0 "[ . 1 . 2 . ]" 1
163 1 22 PHE H 1 23 PHE H 2.800 . 3.100 2.620 2.270 3.575 0.475 17 0 "[ . 1 . 2 . ]" 1
164 1 22 PHE HA 1 23 PHE H 2.800 . 3.100 3.384 2.969 3.559 0.459 17 0 "[ . 1 . 2 . ]" 1
165 1 22 PHE QB 1 23 PHE H 3.900 . 5.300 3.165 2.178 3.951 . 0 0 "[ . 1 . 2 . ]" 1
166 1 23 PHE H 1 24 TYR H 2.800 . 3.100 2.650 2.147 3.149 0.049 24 0 "[ . 1 . 2 . ]" 1
167 1 23 PHE HA 1 24 TYR H 2.800 . 3.100 3.029 2.461 3.576 0.476 17 0 "[ . 1 . 2 . ]" 1
168 1 23 PHE HB2 1 24 TYR H 3.900 . 4.300 4.006 1.937 4.664 0.364 23 0 "[ . 1 . 2 . ]" 1
169 1 23 PHE HB3 1 24 TYR H 3.900 . 4.300 3.991 2.012 4.470 0.170 12 0 "[ . 1 . 2 . ]" 1
170 1 24 TYR H 1 25 LYS H 2.800 . 3.100 2.678 1.907 3.134 0.034 23 0 "[ . 1 . 2 . ]" 1
171 1 24 TYR HA 1 25 LYS H 2.800 . 3.100 2.876 2.470 3.579 0.479 28 0 "[ . 1 . 2 . ]" 1
172 1 24 TYR HB2 1 25 LYS H 3.900 . 4.300 4.447 3.688 4.645 0.345 23 0 "[ . 1 . 2 . ]" 1
173 1 24 TYR HB3 1 25 LYS H 3.900 . 4.300 4.178 2.190 4.607 0.307 5 0 "[ . 1 . 2 . ]" 1
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