NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
574767 |
2lzq   |
18769 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lzq
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 192
_Distance_constraint_stats_list.Viol_count 366
_Distance_constraint_stats_list.Viol_total 2311.789
_Distance_constraint_stats_list.Viol_max 0.485
_Distance_constraint_stats_list.Viol_rms 0.0523
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0093
_Distance_constraint_stats_list.Viol_average_violations_only 0.1755
_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 ARG 0.000 0.000 . 0 "[ . 1 . 2 . 3 . ]"
1 2 SER 3.221 0.269 3 0 "[ . 1 . 2 . 3 . ]"
1 3 ALA 2.288 0.357 19 0 "[ . 1 . 2 . 3 . ]"
1 4 LEU 8.819 0.446 14 0 "[ . 1 . 2 . 3 . ]"
1 5 VAL 8.127 0.446 14 0 "[ . 1 . 2 . 3 . ]"
1 6 ASN 5.529 0.275 31 0 "[ . 1 . 2 . 3 . ]"
1 7 SER 0.508 0.095 8 0 "[ . 1 . 2 . 3 . ]"
1 8 TYR 0.191 0.099 27 0 "[ . 1 . 2 . 3 . ]"
1 9 LEU 6.363 0.275 31 0 "[ . 1 . 2 . 3 . ]"
1 10 TRP 4.425 0.272 5 0 "[ . 1 . 2 . 3 . ]"
1 11 GLN 3.412 0.272 5 0 "[ . 1 . 2 . 3 . ]"
1 12 ARG 0.708 0.273 2 0 "[ . 1 . 2 . 3 . ]"
1 13 TRP 2.341 0.217 22 0 "[ . 1 . 2 . 3 . ]"
1 14 GLU 0.713 0.134 29 0 "[ . 1 . 2 . 3 . ]"
1 15 ASN 4.270 0.273 2 0 "[ . 1 . 2 . 3 . ]"
1 16 TRP 1.008 0.217 22 0 "[ . 1 . 2 . 3 . ]"
1 17 PHE 0.624 0.081 31 0 "[ . 1 . 2 . 3 . ]"
1 18 TRP 0.794 0.414 36 0 "[ . 1 . 2 . 3 . ]"
1 19 ASN 3.562 0.227 36 0 "[ . 1 . 2 . 3 . ]"
1 20 VAL 0.529 0.176 17 0 "[ . 1 . 2 . 3 . ]"
1 21 THR 16.213 0.485 33 0 "[ . 1 . 2 . 3 . ]"
1 22 LEU 32.953 0.485 33 0 "[ . 1 . 2 . 3 . ]"
1 23 ARG 16.649 0.478 10 0 "[ . 1 . 2 . 3 . ]"
1 24 PRO 2.800 0.234 14 0 "[ . 1 . 2 . 3 . ]"
1 25 GLU 2.385 0.169 12 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 ARG HA 1 2 SER H 2.800 . 3.100 2.408 2.205 2.924 . 0 0 "[ . 1 . 2 . 3 . ]" 1
2 1 1 ARG QB 1 2 SER H 5.000 . 6.500 3.502 2.338 4.080 . 0 0 "[ . 1 . 2 . 3 . ]" 1
3 1 1 ARG QG 1 2 SER H 5.000 . 6.500 3.494 2.257 4.372 . 0 0 "[ . 1 . 2 . 3 . ]" 1
4 1 2 SER HA 1 3 ALA H 2.800 . 3.100 2.529 2.203 3.369 0.269 3 0 "[ . 1 . 2 . 3 . ]" 1
5 1 2 SER HB2 1 3 ALA H 3.900 . 4.300 4.042 2.033 4.487 0.187 30 0 "[ . 1 . 2 . 3 . ]" 1
6 1 2 SER HB2 1 4 LEU H 5.000 . 5.500 4.947 3.877 5.620 0.120 31 0 "[ . 1 . 2 . 3 . ]" 1
7 1 2 SER HB3 1 3 ALA H 5.000 . 5.500 3.047 2.120 3.824 . 0 0 "[ . 1 . 2 . 3 . ]" 1
8 1 2 SER HB3 1 4 LEU H 5.000 . 5.500 3.454 2.414 4.359 . 0 0 "[ . 1 . 2 . 3 . ]" 1
9 1 2 SER HB3 1 5 VAL H 2.800 . 3.100 2.863 2.281 3.338 0.238 19 0 "[ . 1 . 2 . 3 . ]" 1
10 1 3 ALA H 1 4 LEU H 2.800 . 3.100 2.409 2.033 3.457 0.357 19 0 "[ . 1 . 2 . 3 . ]" 1
11 1 3 ALA HA 1 4 LEU H 3.900 . 4.300 3.541 3.254 3.605 . 0 0 "[ . 1 . 2 . 3 . ]" 1
12 1 3 ALA HA 1 6 ASN QB 3.900 . 5.300 4.268 3.206 4.852 . 0 0 "[ . 1 . 2 . 3 . ]" 1
13 1 3 ALA HA 1 7 SER H 5.000 . 5.500 4.643 3.778 5.293 . 0 0 "[ . 1 . 2 . 3 . ]" 1
14 1 3 ALA MB 1 4 LEU H 3.900 . 5.300 2.598 2.208 3.411 . 0 0 "[ . 1 . 2 . 3 . ]" 1
15 1 4 LEU H 1 5 VAL H 2.800 . 3.100 2.495 1.954 3.034 . 0 0 "[ . 1 . 2 . 3 . ]" 1
16 1 4 LEU HA 1 5 VAL H 2.800 . 3.100 3.295 2.984 3.546 0.446 14 0 "[ . 1 . 2 . 3 . ]" 1
17 1 4 LEU HA 1 6 ASN H 5.000 . 5.500 4.829 4.221 5.299 . 0 0 "[ . 1 . 2 . 3 . ]" 1
18 1 4 LEU HA 1 7 SER H 5.000 . 5.500 3.911 3.338 4.439 . 0 0 "[ . 1 . 2 . 3 . ]" 1
19 1 4 LEU HA 1 7 SER HB2 3.900 . 4.300 3.390 2.211 4.377 0.077 4 0 "[ . 1 . 2 . 3 . ]" 1
20 1 4 LEU HA 1 7 SER HB3 3.900 . 4.300 3.650 2.810 4.395 0.095 8 0 "[ . 1 . 2 . 3 . ]" 1
21 1 4 LEU QB 1 5 VAL H 5.000 . 6.500 3.466 2.675 3.934 . 0 0 "[ . 1 . 2 . 3 . ]" 1
22 1 5 VAL H 1 6 ASN H 2.800 . 3.100 2.397 2.073 2.878 . 0 0 "[ . 1 . 2 . 3 . ]" 1
23 1 5 VAL HA 1 6 ASN H 3.900 . 4.300 3.591 3.548 3.605 . 0 0 "[ . 1 . 2 . 3 . ]" 1
24 1 5 VAL HA 1 7 SER H 5.000 . 5.500 4.555 4.059 4.907 . 0 0 "[ . 1 . 2 . 3 . ]" 1
25 1 5 VAL HA 1 8 TYR H 5.000 . 5.500 4.038 3.635 4.720 . 0 0 "[ . 1 . 2 . 3 . ]" 1
26 1 5 VAL HA 1 8 TYR QB 3.900 . 5.300 3.449 2.823 4.603 . 0 0 "[ . 1 . 2 . 3 . ]" 1
27 1 5 VAL HB 1 6 ASN H 2.800 . 3.100 2.368 2.196 2.755 . 0 0 "[ . 1 . 2 . 3 . ]" 1
28 1 5 VAL MG1 1 6 ASN H 5.000 . 6.500 3.165 2.782 3.398 . 0 0 "[ . 1 . 2 . 3 . ]" 1
29 1 5 VAL MG2 1 6 ASN H 5.000 . 6.500 3.795 3.613 3.986 . 0 0 "[ . 1 . 2 . 3 . ]" 1
30 1 6 ASN H 1 7 SER H 2.800 . 3.100 2.625 2.215 2.761 . 0 0 "[ . 1 . 2 . 3 . ]" 1
31 1 6 ASN H 1 8 TYR H 5.000 . 5.500 4.456 4.145 4.913 . 0 0 "[ . 1 . 2 . 3 . ]" 1
32 1 6 ASN HA 1 7 SER H 5.000 . 5.500 3.564 3.460 3.594 . 0 0 "[ . 1 . 2 . 3 . ]" 1
33 1 6 ASN HA 1 9 LEU HB2 5.000 . 5.500 2.167 1.770 2.868 0.030 5 0 "[ . 1 . 2 . 3 . ]" 1
34 1 6 ASN HA 1 9 LEU HB3 2.800 . 3.100 3.239 2.880 3.375 0.275 31 0 "[ . 1 . 2 . 3 . ]" 1
35 1 6 ASN QB 1 7 SER H 2.800 . 4.100 2.704 2.464 3.575 . 0 0 "[ . 1 . 2 . 3 . ]" 1
36 1 7 SER HA 1 10 TRP H 3.900 . 4.300 3.752 3.386 4.330 0.030 4 0 "[ . 1 . 2 . 3 . ]" 1
37 1 7 SER HA 1 10 TRP QB 2.800 . 4.100 2.915 2.278 3.617 . 0 0 "[ . 1 . 2 . 3 . ]" 1
38 1 7 SER HB2 1 8 TYR H 3.900 . 4.300 3.160 2.239 3.734 . 0 0 "[ . 1 . 2 . 3 . ]" 1
39 1 7 SER HB3 1 8 TYR H 5.000 . 5.500 2.858 2.154 4.014 . 0 0 "[ . 1 . 2 . 3 . ]" 1
40 1 8 TYR H 1 9 LEU H 2.800 . 3.100 2.614 2.173 2.741 . 0 0 "[ . 1 . 2 . 3 . ]" 1
41 1 8 TYR HA 1 9 LEU H 3.900 . 4.300 3.563 3.461 3.589 . 0 0 "[ . 1 . 2 . 3 . ]" 1
42 1 8 TYR HA 1 11 GLN H 3.900 . 4.300 3.585 3.162 4.392 0.092 21 0 "[ . 1 . 2 . 3 . ]" 1
43 1 8 TYR HA 1 11 GLN HB2 3.900 . 4.300 2.935 2.039 4.399 0.099 27 0 "[ . 1 . 2 . 3 . ]" 1
44 1 8 TYR HA 1 11 GLN HB3 5.000 . 5.500 3.611 2.450 5.028 . 0 0 "[ . 1 . 2 . 3 . ]" 1
45 1 8 TYR HA 1 12 ARG H 5.000 . 5.500 4.087 2.921 4.696 . 0 0 "[ . 1 . 2 . 3 . ]" 1
46 1 8 TYR QB 1 9 LEU H 2.800 . 4.100 2.700 2.459 3.527 . 0 0 "[ . 1 . 2 . 3 . ]" 1
47 1 8 TYR QD 1 9 LEU H 3.900 . 6.300 3.169 2.705 4.317 . 0 0 "[ . 1 . 2 . 3 . ]" 1
48 1 8 TYR QD 1 9 LEU HA 5.000 . 7.500 3.694 3.284 4.306 . 0 0 "[ . 1 . 2 . 3 . ]" 1
49 1 8 TYR QD 1 9 LEU MD1 5.000 . 8.500 4.049 1.973 5.223 . 0 0 "[ . 1 . 2 . 3 . ]" 1
50 1 8 TYR QD 1 9 LEU MD2 2.800 . 6.100 3.100 1.824 4.715 . 0 0 "[ . 1 . 2 . 3 . ]" 1
51 1 8 TYR QD 1 9 LEU HG 3.900 . 6.300 4.001 2.571 5.712 . 0 0 "[ . 1 . 2 . 3 . ]" 1
52 1 8 TYR QD 1 10 TRP H 5.000 . 7.500 5.406 5.112 5.904 . 0 0 "[ . 1 . 2 . 3 . ]" 1
53 1 8 TYR QE 1 9 LEU HA 5.000 . 7.500 4.264 3.770 5.294 . 0 0 "[ . 1 . 2 . 3 . ]" 1
54 1 8 TYR QE 1 9 LEU MD2 3.900 . 7.300 3.294 2.177 4.605 . 0 0 "[ . 1 . 2 . 3 . ]" 1
55 1 8 TYR QE 1 12 ARG QB 5.000 . 8.500 4.141 2.844 5.074 . 0 0 "[ . 1 . 2 . 3 . ]" 1
56 1 8 TYR QE 1 12 ARG HD2 5.000 . 7.500 4.183 2.310 6.386 . 0 0 "[ . 1 . 2 . 3 . ]" 1
57 1 8 TYR QE 1 12 ARG HD3 5.000 . 7.500 4.216 2.158 5.995 . 0 0 "[ . 1 . 2 . 3 . ]" 1
58 1 8 TYR QE 1 12 ARG HG3 5.000 . 7.500 3.808 2.411 5.285 . 0 0 "[ . 1 . 2 . 3 . ]" 1
59 1 9 LEU HA 1 10 TRP H 3.900 . 4.300 3.572 3.507 3.588 . 0 0 "[ . 1 . 2 . 3 . ]" 1
60 1 9 LEU HA 1 11 GLN H 5.000 . 5.500 4.675 4.337 5.388 . 0 0 "[ . 1 . 2 . 3 . ]" 1
61 1 9 LEU HA 1 12 ARG QB 3.900 . 5.300 2.917 2.246 3.821 . 0 0 "[ . 1 . 2 . 3 . ]" 1
62 1 9 LEU HB2 1 10 TRP H 2.800 . 3.100 2.901 2.573 3.315 0.215 25 0 "[ . 1 . 2 . 3 . ]" 1
63 1 9 LEU HB3 1 10 TRP H 3.900 . 4.300 3.052 2.532 3.544 . 0 0 "[ . 1 . 2 . 3 . ]" 1
64 1 10 TRP HA 1 11 GLN H 5.000 . 5.500 3.585 3.552 3.611 . 0 0 "[ . 1 . 2 . 3 . ]" 1
65 1 10 TRP HA 1 13 TRP HB2 3.900 . 4.300 3.472 2.316 4.455 0.155 21 0 "[ . 1 . 2 . 3 . ]" 1
66 1 10 TRP HA 1 13 TRP HB3 5.000 . 5.500 3.287 2.440 4.299 . 0 0 "[ . 1 . 2 . 3 . ]" 1
67 1 10 TRP QB 1 11 GLN H 2.800 . 4.100 2.526 2.181 2.669 . 0 0 "[ . 1 . 2 . 3 . ]" 1
68 1 10 TRP HD1 1 11 GLN HA 5.000 . 5.500 5.492 4.928 5.772 0.272 5 0 "[ . 1 . 2 . 3 . ]" 1
69 1 10 TRP HE1 1 14 GLU QG 3.900 . 5.300 3.427 2.635 4.571 . 0 0 "[ . 1 . 2 . 3 . ]" 1
70 1 10 TRP HE3 1 11 GLN HA 5.000 . 5.500 4.217 3.287 5.708 0.208 25 0 "[ . 1 . 2 . 3 . ]" 1
71 1 11 GLN H 1 12 ARG H 2.800 . 3.100 2.782 2.668 3.000 . 0 0 "[ . 1 . 2 . 3 . ]" 1
72 1 11 GLN H 1 13 TRP H 5.000 . 5.500 4.206 3.867 4.422 . 0 0 "[ . 1 . 2 . 3 . ]" 1
73 1 11 GLN HA 1 12 ARG H 3.900 . 4.300 3.577 3.553 3.605 . 0 0 "[ . 1 . 2 . 3 . ]" 1
74 1 11 GLN HA 1 14 GLU H 5.000 . 5.500 3.665 3.147 3.955 . 0 0 "[ . 1 . 2 . 3 . ]" 1
75 1 11 GLN HA 1 14 GLU QB 2.800 . 4.100 3.118 2.725 3.423 . 0 0 "[ . 1 . 2 . 3 . ]" 1
76 1 11 GLN HA 1 15 ASN H 5.000 . 5.500 3.807 2.760 4.342 . 0 0 "[ . 1 . 2 . 3 . ]" 1
77 1 11 GLN HB2 1 12 ARG H 5.000 . 5.500 3.112 2.417 3.828 . 0 0 "[ . 1 . 2 . 3 . ]" 1
78 1 11 GLN HB3 1 12 ARG H 3.900 . 4.300 2.934 2.220 3.567 . 0 0 "[ . 1 . 2 . 3 . ]" 1
79 1 12 ARG H 1 13 TRP H 2.800 . 3.100 2.731 2.583 2.883 . 0 0 "[ . 1 . 2 . 3 . ]" 1
80 1 12 ARG H 1 14 GLU H 5.000 . 5.500 4.549 4.237 4.894 . 0 0 "[ . 1 . 2 . 3 . ]" 1
81 1 12 ARG HA 1 13 TRP H 3.900 . 4.300 3.553 3.412 3.586 . 0 0 "[ . 1 . 2 . 3 . ]" 1
82 1 12 ARG HA 1 15 ASN H 3.900 . 4.300 3.652 3.266 4.573 0.273 2 0 "[ . 1 . 2 . 3 . ]" 1
83 1 12 ARG HA 1 15 ASN HB2 5.000 . 5.500 3.073 2.023 4.646 . 0 0 "[ . 1 . 2 . 3 . ]" 1
84 1 12 ARG HA 1 15 ASN HB3 3.900 . 4.300 2.694 2.022 3.751 . 0 0 "[ . 1 . 2 . 3 . ]" 1
85 1 12 ARG HA 1 16 TRP H 5.000 . 5.500 3.980 3.423 4.812 . 0 0 "[ . 1 . 2 . 3 . ]" 1
86 1 12 ARG QB 1 13 TRP H 2.800 . 4.100 2.669 2.468 3.198 . 0 0 "[ . 1 . 2 . 3 . ]" 1
87 1 12 ARG QB 1 13 TRP HD1 5.000 . 6.500 5.798 4.841 5.985 . 0 0 "[ . 1 . 2 . 3 . ]" 1
88 1 13 TRP H 1 14 GLU H 2.800 . 3.100 2.792 2.247 3.004 . 0 0 "[ . 1 . 2 . 3 . ]" 1
89 1 13 TRP H 1 15 ASN H 5.000 . 5.500 3.992 3.613 4.355 . 0 0 "[ . 1 . 2 . 3 . ]" 1
90 1 13 TRP HA 1 14 GLU H 5.000 . 5.500 3.582 3.564 3.592 . 0 0 "[ . 1 . 2 . 3 . ]" 1
91 1 13 TRP HA 1 15 ASN H 5.000 . 5.500 4.667 4.324 5.235 . 0 0 "[ . 1 . 2 . 3 . ]" 1
92 1 13 TRP HA 1 16 TRP H 3.900 . 4.300 4.090 3.644 4.517 0.217 22 0 "[ . 1 . 2 . 3 . ]" 1
93 1 13 TRP HA 1 16 TRP HB3 3.900 . 4.300 3.520 2.709 4.261 . 0 0 "[ . 1 . 2 . 3 . ]" 1
94 1 13 TRP HA 1 16 TRP HE3 3.900 . 4.300 3.600 2.670 4.268 . 0 0 "[ . 1 . 2 . 3 . ]" 1
95 1 13 TRP HA 1 17 PHE H 5.000 . 5.500 4.444 3.824 4.867 . 0 0 "[ . 1 . 2 . 3 . ]" 1
96 1 13 TRP HB2 1 14 GLU H 3.900 . 4.300 3.512 2.884 4.105 . 0 0 "[ . 1 . 2 . 3 . ]" 1
97 1 13 TRP HB3 1 14 GLU H 2.800 . 3.100 2.667 2.079 3.234 0.134 29 0 "[ . 1 . 2 . 3 . ]" 1
98 1 13 TRP HD1 1 14 GLU QG 3.900 . 5.300 4.043 2.546 5.170 . 0 0 "[ . 1 . 2 . 3 . ]" 1
99 1 13 TRP HE3 1 14 GLU QB 5.000 . 6.500 5.821 5.591 5.975 . 0 0 "[ . 1 . 2 . 3 . ]" 1
100 1 13 TRP HE3 1 14 GLU QG 3.900 . 5.300 4.856 4.715 5.001 . 0 0 "[ . 1 . 2 . 3 . ]" 1
101 1 13 TRP HE3 1 17 PHE H 3.900 . 4.300 4.076 3.696 4.362 0.062 34 0 "[ . 1 . 2 . 3 . ]" 1
102 1 14 GLU H 1 15 ASN H 2.800 . 3.100 2.596 2.463 2.713 . 0 0 "[ . 1 . 2 . 3 . ]" 1
103 1 14 GLU HA 1 15 ASN H 5.000 . 5.500 3.567 3.528 3.608 . 0 0 "[ . 1 . 2 . 3 . ]" 1
104 1 14 GLU HA 1 16 TRP H 5.000 . 5.500 4.411 4.232 4.665 . 0 0 "[ . 1 . 2 . 3 . ]" 1
105 1 14 GLU HA 1 17 PHE H 3.900 . 4.300 3.279 3.105 3.630 . 0 0 "[ . 1 . 2 . 3 . ]" 1
106 1 14 GLU HA 1 17 PHE HB2 3.900 . 4.300 3.048 2.414 3.720 . 0 0 "[ . 1 . 2 . 3 . ]" 1
107 1 14 GLU HA 1 17 PHE HB3 3.900 . 4.300 2.222 1.749 2.751 0.051 5 0 "[ . 1 . 2 . 3 . ]" 1
108 1 14 GLU HA 1 17 PHE QD 5.000 . 7.500 3.578 2.680 4.304 . 0 0 "[ . 1 . 2 . 3 . ]" 1
109 1 14 GLU HA 1 18 TRP H 5.000 . 5.500 3.614 3.379 4.115 . 0 0 "[ . 1 . 2 . 3 . ]" 1
110 1 14 GLU QB 1 15 ASN H 2.800 . 4.100 2.626 2.306 2.900 . 0 0 "[ . 1 . 2 . 3 . ]" 1
111 1 14 GLU QB 1 18 TRP HD1 2.800 . 4.100 2.568 2.166 3.013 . 0 0 "[ . 1 . 2 . 3 . ]" 1
112 1 14 GLU QG 1 15 ASN H 5.000 . 5.500 4.131 3.627 4.417 . 0 0 "[ . 1 . 2 . 3 . ]" 1
113 1 14 GLU QG 1 16 TRP HE3 5.000 . 6.500 5.831 5.621 5.971 . 0 0 "[ . 1 . 2 . 3 . ]" 1
114 1 14 GLU QG 1 18 TRP HD1 3.900 . 5.300 4.569 3.974 4.913 . 0 0 "[ . 1 . 2 . 3 . ]" 1
115 1 15 ASN HA 1 16 TRP H 3.900 . 4.300 3.587 3.563 3.598 . 0 0 "[ . 1 . 2 . 3 . ]" 1
116 1 15 ASN HA 1 18 TRP QB 3.900 . 5.300 3.046 2.678 3.370 . 0 0 "[ . 1 . 2 . 3 . ]" 1
117 1 15 ASN HB2 1 16 TRP H 3.900 . 4.300 3.619 3.306 3.971 . 0 0 "[ . 1 . 2 . 3 . ]" 1
118 1 15 ASN HB3 1 16 TRP H 3.900 . 4.300 2.482 2.295 2.733 . 0 0 "[ . 1 . 2 . 3 . ]" 1
119 1 15 ASN HD21 1 19 ASN H 3.900 . 4.300 4.376 4.060 4.527 0.227 36 0 "[ . 1 . 2 . 3 . ]" 1
120 1 16 TRP H 1 17 PHE H 2.800 . 3.100 2.627 2.538 2.756 . 0 0 "[ . 1 . 2 . 3 . ]" 1
121 1 16 TRP H 1 18 TRP H 5.000 . 5.500 4.320 4.090 4.556 . 0 0 "[ . 1 . 2 . 3 . ]" 1
122 1 16 TRP HA 1 17 PHE H 5.000 . 5.500 3.580 3.565 3.594 . 0 0 "[ . 1 . 2 . 3 . ]" 1
123 1 16 TRP HA 1 19 ASN HB2 5.000 . 5.500 2.654 2.087 3.559 . 0 0 "[ . 1 . 2 . 3 . ]" 1
124 1 16 TRP HA 1 19 ASN HB3 5.000 . 5.500 3.022 2.300 3.921 . 0 0 "[ . 1 . 2 . 3 . ]" 1
125 1 16 TRP HB2 1 17 PHE H 3.900 . 4.300 3.968 3.908 4.047 . 0 0 "[ . 1 . 2 . 3 . ]" 1
126 1 16 TRP HB3 1 17 PHE H 3.900 . 4.300 2.603 2.517 2.728 . 0 0 "[ . 1 . 2 . 3 . ]" 1
127 1 16 TRP HD1 1 17 PHE H 5.000 . 5.500 5.291 5.156 5.471 . 0 0 "[ . 1 . 2 . 3 . ]" 1
128 1 16 TRP HD1 1 20 VAL MG1 3.900 . 5.300 3.531 2.657 4.577 . 0 0 "[ . 1 . 2 . 3 . ]" 1
129 1 16 TRP HD1 1 20 VAL MG2 3.900 . 5.300 4.022 2.365 4.404 . 0 0 "[ . 1 . 2 . 3 . ]" 1
130 1 16 TRP HE1 1 20 VAL MG1 2.800 . 4.100 2.942 2.438 3.382 . 0 0 "[ . 1 . 2 . 3 . ]" 1
131 1 16 TRP HE1 1 20 VAL MG2 3.900 . 5.300 3.384 2.173 3.822 . 0 0 "[ . 1 . 2 . 3 . ]" 1
132 1 16 TRP HE3 1 17 PHE H 2.800 . 3.100 2.455 2.299 2.660 . 0 0 "[ . 1 . 2 . 3 . ]" 1
133 1 16 TRP HE3 1 17 PHE HB2 3.900 . 4.300 2.672 2.406 2.946 . 0 0 "[ . 1 . 2 . 3 . ]" 1
134 1 16 TRP HE3 1 17 PHE HB3 5.000 . 5.500 3.956 3.516 4.329 . 0 0 "[ . 1 . 2 . 3 . ]" 1
135 1 16 TRP HH2 1 20 VAL MG2 5.000 . 6.500 4.636 3.697 5.535 . 0 0 "[ . 1 . 2 . 3 . ]" 1
136 1 16 TRP HZ2 1 20 VAL MG1 3.900 . 5.300 4.016 2.991 4.344 . 0 0 "[ . 1 . 2 . 3 . ]" 1
137 1 16 TRP HZ2 1 20 VAL MG2 3.900 . 5.300 3.676 3.273 4.065 . 0 0 "[ . 1 . 2 . 3 . ]" 1
138 1 17 PHE H 1 18 TRP H 2.800 . 3.100 2.892 2.784 2.992 . 0 0 "[ . 1 . 2 . 3 . ]" 1
139 1 17 PHE HA 1 18 TRP H 5.000 . 5.500 3.591 3.550 3.604 . 0 0 "[ . 1 . 2 . 3 . ]" 1
140 1 17 PHE HA 1 20 VAL H 5.000 . 5.500 3.805 3.457 4.612 . 0 0 "[ . 1 . 2 . 3 . ]" 1
141 1 17 PHE HA 1 20 VAL HB 5.000 . 5.500 4.999 2.837 5.581 0.081 31 0 "[ . 1 . 2 . 3 . ]" 1
142 1 17 PHE HA 1 20 VAL MG1 5.000 . 6.500 4.139 2.057 4.978 . 0 0 "[ . 1 . 2 . 3 . ]" 1
143 1 17 PHE HA 1 20 VAL MG2 5.000 . 6.500 2.853 2.187 4.794 . 0 0 "[ . 1 . 2 . 3 . ]" 1
144 1 17 PHE HA 1 21 THR H 5.000 . 5.500 4.180 3.052 5.221 . 0 0 "[ . 1 . 2 . 3 . ]" 1
145 1 17 PHE HB2 1 18 TRP H 3.900 . 4.300 3.724 3.471 3.969 . 0 0 "[ . 1 . 2 . 3 . ]" 1
146 1 17 PHE HB3 1 18 TRP H 5.000 . 5.500 2.332 2.102 2.729 . 0 0 "[ . 1 . 2 . 3 . ]" 1
147 1 17 PHE QD 1 18 TRP H 3.900 . 6.300 3.228 2.695 4.127 . 0 0 "[ . 1 . 2 . 3 . ]" 1
148 1 17 PHE QD 1 18 TRP HA 5.000 . 7.500 3.626 3.250 4.513 . 0 0 "[ . 1 . 2 . 3 . ]" 1
149 1 17 PHE QD 1 21 THR MG 5.000 . 8.500 4.133 3.454 6.178 . 0 0 "[ . 1 . 2 . 3 . ]" 1
150 1 17 PHE QE 1 22 LEU QD 5.000 . 9.900 5.211 4.367 6.413 . 0 0 "[ . 1 . 2 . 3 . ]" 1
151 1 18 TRP H 1 19 ASN H 2.800 . 3.100 2.667 2.288 2.936 . 0 0 "[ . 1 . 2 . 3 . ]" 1
152 1 18 TRP HA 1 19 ASN H 5.000 . 5.500 3.557 3.459 3.610 . 0 0 "[ . 1 . 2 . 3 . ]" 1
153 1 18 TRP HA 1 21 THR H 5.000 . 5.500 3.354 2.973 4.271 . 0 0 "[ . 1 . 2 . 3 . ]" 1
154 1 18 TRP HA 1 21 THR HB 5.000 . 5.500 2.521 1.963 4.122 . 0 0 "[ . 1 . 2 . 3 . ]" 1
155 1 18 TRP HA 1 22 LEU H 5.000 . 5.500 3.188 2.279 4.061 . 0 0 "[ . 1 . 2 . 3 . ]" 1
156 1 18 TRP QB 1 19 ASN H 3.900 . 5.300 2.651 2.266 3.103 . 0 0 "[ . 1 . 2 . 3 . ]" 1
157 1 18 TRP HD1 1 22 LEU QD 3.900 . 6.700 4.528 4.172 4.935 . 0 0 "[ . 1 . 2 . 3 . ]" 1
158 1 18 TRP HE3 1 21 THR MG 5.000 . 6.500 3.273 2.572 4.749 . 0 0 "[ . 1 . 2 . 3 . ]" 1
159 1 18 TRP HE3 1 22 LEU QD 2.800 . 5.100 2.416 1.575 3.246 0.225 36 0 "[ . 1 . 2 . 3 . ]" 1
160 1 18 TRP HE3 1 22 LEU HG 2.800 . 3.100 2.376 1.889 3.514 0.414 36 0 "[ . 1 . 2 . 3 . ]" 1
161 1 18 TRP HZ3 1 21 THR MG 3.900 . 5.300 3.004 2.001 4.295 . 0 0 "[ . 1 . 2 . 3 . ]" 1
162 1 18 TRP HZ3 1 22 LEU QD 3.900 . 6.700 3.284 2.581 4.279 . 0 0 "[ . 1 . 2 . 3 . ]" 1
163 1 19 ASN H 1 20 VAL H 2.800 . 3.100 2.764 2.170 2.942 . 0 0 "[ . 1 . 2 . 3 . ]" 1
164 1 19 ASN H 1 21 THR H 5.000 . 5.500 3.977 3.718 4.331 . 0 0 "[ . 1 . 2 . 3 . ]" 1
165 1 19 ASN HA 1 20 VAL H 3.900 . 4.300 3.576 3.517 3.605 . 0 0 "[ . 1 . 2 . 3 . ]" 1
166 1 19 ASN HB2 1 20 VAL H 3.900 . 4.300 3.407 2.747 3.858 . 0 0 "[ . 1 . 2 . 3 . ]" 1
167 1 19 ASN HB3 1 20 VAL H 3.900 . 4.300 2.821 2.179 3.603 . 0 0 "[ . 1 . 2 . 3 . ]" 1
168 1 20 VAL H 1 21 THR H 2.800 . 3.100 2.363 2.156 2.716 . 0 0 "[ . 1 . 2 . 3 . ]" 1
169 1 20 VAL H 1 22 LEU H 5.000 . 5.500 4.091 3.626 4.595 . 0 0 "[ . 1 . 2 . 3 . ]" 1
170 1 20 VAL HA 1 21 THR H 3.900 . 4.300 3.492 3.278 3.587 . 0 0 "[ . 1 . 2 . 3 . ]" 1
171 1 20 VAL HA 1 23 ARG H 5.000 . 5.500 4.160 3.439 5.676 0.176 17 0 "[ . 1 . 2 . 3 . ]" 1
172 1 20 VAL HB 1 21 THR H 3.900 . 4.300 3.865 2.527 4.361 0.061 27 0 "[ . 1 . 2 . 3 . ]" 1
173 1 20 VAL MG1 1 21 THR H 5.000 . 6.500 3.831 2.167 4.263 . 0 0 "[ . 1 . 2 . 3 . ]" 1
174 1 20 VAL MG2 1 21 THR H 5.000 . 6.500 2.677 2.006 4.189 . 0 0 "[ . 1 . 2 . 3 . ]" 1
175 1 21 THR H 1 22 LEU H 2.800 . 3.100 2.400 2.013 2.637 . 0 0 "[ . 1 . 2 . 3 . ]" 1
176 1 21 THR HA 1 22 LEU H 2.800 . 3.100 3.545 3.459 3.585 0.485 33 0 "[ . 1 . 2 . 3 . ]" 1
177 1 21 THR HB 1 22 LEU H 2.800 . 3.100 2.682 2.136 3.141 0.041 34 0 "[ . 1 . 2 . 3 . ]" 1
178 1 21 THR MG 1 22 LEU H 5.000 . 6.500 3.508 3.125 4.068 . 0 0 "[ . 1 . 2 . 3 . ]" 1
179 1 22 LEU H 1 23 ARG H 2.800 . 3.100 2.596 2.237 3.353 0.253 17 0 "[ . 1 . 2 . 3 . ]" 1
180 1 22 LEU HA 1 23 ARG H 2.800 . 3.100 3.508 3.358 3.578 0.478 10 0 "[ . 1 . 2 . 3 . ]" 1
181 1 22 LEU HB2 1 23 ARG H 2.800 . 3.100 2.723 1.879 3.409 0.309 26 0 "[ . 1 . 2 . 3 . ]" 1
182 1 22 LEU HB3 1 23 ARG H 3.900 . 4.300 3.571 2.265 4.218 . 0 0 "[ . 1 . 2 . 3 . ]" 1
183 1 22 LEU QD 1 23 ARG H 5.000 . 7.900 4.044 3.428 4.366 . 0 0 "[ . 1 . 2 . 3 . ]" 1
184 1 23 ARG H 1 24 PRO HD2 3.900 . 4.300 3.188 1.997 4.534 0.234 14 0 "[ . 1 . 2 . 3 . ]" 1
185 1 23 ARG H 1 24 PRO HD3 3.900 . 4.300 2.905 2.380 3.996 . 0 0 "[ . 1 . 2 . 3 . ]" 1
186 1 23 ARG HA 1 24 PRO HD2 3.900 . 4.300 2.787 1.983 4.143 . 0 0 "[ . 1 . 2 . 3 . ]" 1
187 1 23 ARG HA 1 24 PRO HD3 3.900 . 4.300 3.197 2.410 4.072 . 0 0 "[ . 1 . 2 . 3 . ]" 1
188 1 24 PRO HA 1 25 GLU H 2.800 . 3.100 2.495 2.210 3.143 0.043 19 0 "[ . 1 . 2 . 3 . ]" 1
189 1 24 PRO HB2 1 25 GLU H 5.000 . 5.500 3.586 2.120 4.386 . 0 0 "[ . 1 . 2 . 3 . ]" 1
190 1 24 PRO HB3 1 25 GLU H 5.000 . 5.500 4.143 3.301 4.714 . 0 0 "[ . 1 . 2 . 3 . ]" 1
191 1 24 PRO HD2 1 25 GLU H 5.000 . 5.500 5.004 3.043 5.639 0.139 14 0 "[ . 1 . 2 . 3 . ]" 1
192 1 24 PRO HD3 1 25 GLU H 5.000 . 5.500 5.287 4.079 5.669 0.169 12 0 "[ . 1 . 2 . 3 . ]" 1
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