NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
602115 |
2n1p   |
25570 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n1p
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 177
_Distance_constraint_stats_list.Viol_count 1029
_Distance_constraint_stats_list.Viol_total 7327.992
_Distance_constraint_stats_list.Viol_max 0.463
_Distance_constraint_stats_list.Viol_rms 0.0854
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0246
_Distance_constraint_stats_list.Viol_average_violations_only 0.1737
_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 0.354 0.333 40 0 "[ . 1 . 2 . 3 . 4 ]"
1 2 SER 1.597 0.363 5 0 "[ . 1 . 2 . 3 . 4 ]"
1 3 VAL 4.346 0.444 16 0 "[ . 1 . 2 . 3 . 4 ]"
1 4 SER 20.806 0.463 11 0 "[ . 1 . 2 . 3 . 4 ]"
1 5 HIS 22.977 0.463 11 0 "[ . 1 . 2 . 3 . 4 ]"
1 6 ALA 6.776 0.442 9 0 "[ . 1 . 2 . 3 . 4 ]"
1 7 ARG 1.523 0.421 20 0 "[ . 1 . 2 . 3 . 4 ]"
1 8 PRO 0.020 0.020 6 0 "[ . 1 . 2 . 3 . 4 ]"
1 9 ARG 10.208 0.453 32 0 "[ . 1 . 2 . 3 . 4 ]"
1 10 TRP 3.228 0.333 8 0 "[ . 1 . 2 . 3 . 4 ]"
1 12 TRP 21.472 0.453 32 0 "[ . 1 . 2 . 3 . 4 ]"
1 13 PHE 31.457 0.463 19 0 "[ . 1 . 2 . 3 . 4 ]"
1 14 SER 36.207 0.463 19 0 "[ . 1 . 2 . 3 . 4 ]"
1 15 LEU 23.229 0.427 9 0 "[ . 1 . 2 . 3 . 4 ]"
1 16 LEU 26.754 0.436 9 0 "[ . 1 . 2 . 3 . 4 ]"
1 17 LEU 35.391 0.436 9 0 "[ . 1 . 2 . 3 . 4 ]"
1 18 LEU 36.213 0.437 9 0 "[ . 1 . 2 . 3 . 4 ]"
1 19 ALA 23.594 0.437 9 0 "[ . 1 . 2 . 3 . 4 ]"
1 20 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 21 GLY 0.062 0.042 22 0 "[ . 1 . 2 . 3 . 4 ]"
1 22 VAL 0.120 0.049 25 0 "[ . 1 . 2 . 3 . 4 ]"
1 23 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 24 ILE 11.343 0.272 7 0 "[ . 1 . 2 . 3 . 4 ]"
1 25 TYR 0.797 0.062 16 0 "[ . 1 . 2 . 3 . 4 ]"
1 26 LEU 1.370 0.076 15 0 "[ . 1 . 2 . 3 . 4 ]"
1 27 LEU 12.654 0.272 7 0 "[ . 1 . 2 . 3 . 4 ]"
1 28 PRO 12.824 0.295 21 0 "[ . 1 . 2 . 3 . 4 ]"
1 29 ASN 12.141 0.295 21 0 "[ . 1 . 2 . 3 . 4 ]"
1 30 ARG 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
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 SER H 2.800 . 3.100 2.418 2.202 3.433 0.333 40 0 "[ . 1 . 2 . 3 . 4 ]" 1
2 1 1 HIS QB 1 2 SER H 2.800 . 4.100 3.182 1.968 3.926 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
3 1 2 SER H 1 3 VAL H 2.800 . 3.100 2.910 2.438 3.309 0.209 23 0 "[ . 1 . 2 . 3 . 4 ]" 1
4 1 2 SER HA 1 3 VAL H 2.800 . 3.100 2.819 2.305 3.463 0.363 5 0 "[ . 1 . 2 . 3 . 4 ]" 1
5 1 2 SER QB 1 3 VAL H 3.900 . 5.300 3.918 1.862 4.097 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
6 1 3 VAL H 1 4 SER H 2.800 . 3.100 2.849 2.107 3.148 0.048 15 0 "[ . 1 . 2 . 3 . 4 ]" 1
7 1 3 VAL HA 1 4 SER H 2.800 . 3.100 2.904 2.529 3.544 0.444 16 0 "[ . 1 . 2 . 3 . 4 ]" 1
8 1 3 VAL HA 1 6 ALA MB 5.000 . 6.500 3.978 2.049 5.520 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
9 1 3 VAL HB 1 4 SER H 3.900 . 4.300 4.259 3.604 4.471 0.171 15 0 "[ . 1 . 2 . 3 . 4 ]" 1
10 1 3 VAL QG 1 4 SER H 5.000 . 7.900 3.571 1.695 3.794 0.105 16 0 "[ . 1 . 2 . 3 . 4 ]" 1
11 1 4 SER H 1 5 HIS H 2.800 . 3.100 2.479 2.060 3.415 0.315 26 0 "[ . 1 . 2 . 3 . 4 ]" 1
12 1 4 SER HA 1 5 HIS H 2.800 . 3.100 3.492 3.418 3.563 0.463 11 0 "[ . 1 . 2 . 3 . 4 ]" 1
13 1 4 SER HB2 1 5 HIS H 3.900 . 4.300 3.529 2.079 4.238 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
14 1 4 SER HB3 1 5 HIS H 2.800 . 3.100 2.899 1.982 3.371 0.271 40 0 "[ . 1 . 2 . 3 . 4 ]" 1
15 1 5 HIS H 1 6 ALA H 2.800 . 3.100 2.673 2.101 3.220 0.120 28 0 "[ . 1 . 2 . 3 . 4 ]" 1
16 1 5 HIS HA 1 6 ALA H 2.800 . 3.100 3.007 2.366 3.542 0.442 9 0 "[ . 1 . 2 . 3 . 4 ]" 1
17 1 5 HIS HB2 1 6 ALA H 3.900 . 4.300 4.191 2.484 4.436 0.136 34 0 "[ . 1 . 2 . 3 . 4 ]" 1
18 1 5 HIS HB3 1 6 ALA H 3.900 . 4.300 4.216 2.219 4.539 0.239 28 0 "[ . 1 . 2 . 3 . 4 ]" 1
19 1 6 ALA H 1 7 ARG H 2.800 . 3.100 2.853 2.317 3.307 0.207 15 0 "[ . 1 . 2 . 3 . 4 ]" 1
20 1 6 ALA HA 1 7 ARG H 2.800 . 3.100 2.861 2.335 3.521 0.421 20 0 "[ . 1 . 2 . 3 . 4 ]" 1
21 1 6 ALA MB 1 7 ARG H 3.900 . 5.300 3.619 1.936 3.747 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
22 1 7 ARG H 1 8 PRO QD 5.000 . 6.500 3.061 1.806 4.422 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
23 1 7 ARG HA 1 8 PRO QD 2.800 . 4.100 2.449 1.856 3.543 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
24 1 7 ARG HB3 1 8 PRO QD 5.000 . 6.500 3.368 1.780 4.359 0.020 6 0 "[ . 1 . 2 . 3 . 4 ]" 1
25 1 8 PRO QD 1 9 ARG H 3.900 . 5.300 4.005 2.410 5.003 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
26 1 9 ARG H 1 10 TRP H 3.900 . 4.300 3.139 2.014 4.609 0.309 36 0 "[ . 1 . 2 . 3 . 4 ]" 1
27 1 9 ARG HA 1 10 TRP H 3.900 . 4.300 3.188 2.369 3.612 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
28 1 9 ARG HA 1 12 TRP HB2 3.900 . 4.300 3.322 1.887 4.736 0.436 16 0 "[ . 1 . 2 . 3 . 4 ]" 1
29 1 9 ARG HA 1 12 TRP HB3 3.900 . 4.300 3.622 1.781 4.753 0.453 32 0 "[ . 1 . 2 . 3 . 4 ]" 1
30 1 9 ARG HA 1 12 TRP HD1 2.800 . 3.100 2.946 1.776 3.429 0.329 32 0 "[ . 1 . 2 . 3 . 4 ]" 1
31 1 9 ARG HA 1 12 TRP HE1 5.000 . 5.500 4.928 3.543 5.806 0.306 32 0 "[ . 1 . 2 . 3 . 4 ]" 1
32 1 9 ARG HB2 1 10 TRP H 3.900 . 4.300 3.344 1.806 4.527 0.227 5 0 "[ . 1 . 2 . 3 . 4 ]" 1
33 1 9 ARG HB3 1 10 TRP H 3.900 . 4.300 3.419 1.858 4.633 0.333 8 0 "[ . 1 . 2 . 3 . 4 ]" 1
34 1 9 ARG HG2 1 10 TRP H 5.000 . 5.500 4.288 1.999 5.691 0.191 19 0 "[ . 1 . 2 . 3 . 4 ]" 1
35 1 9 ARG HG3 1 10 TRP H 5.000 . 5.500 4.287 2.463 5.602 0.102 38 0 "[ . 1 . 2 . 3 . 4 ]" 1
36 1 10 TRP HA 1 13 PHE QB 3.900 . 5.300 4.115 2.576 5.076 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
37 1 12 TRP HA 1 13 PHE H 2.800 . 3.100 3.265 2.764 3.541 0.441 32 0 "[ . 1 . 2 . 3 . 4 ]" 1
38 1 12 TRP HA 1 15 LEU H 2.800 . 3.100 3.162 3.007 3.375 0.275 32 0 "[ . 1 . 2 . 3 . 4 ]" 1
39 1 12 TRP HA 1 15 LEU HB2 2.800 . 3.100 2.820 2.058 3.205 0.105 38 0 "[ . 1 . 2 . 3 . 4 ]" 1
40 1 12 TRP HA 1 15 LEU HB3 2.800 . 3.100 3.049 2.656 3.214 0.114 10 0 "[ . 1 . 2 . 3 . 4 ]" 1
41 1 12 TRP HA 1 16 LEU H 5.000 . 5.500 4.314 3.790 4.541 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
42 1 12 TRP HB2 1 13 PHE H 3.900 . 4.300 3.883 2.911 4.574 0.274 11 0 "[ . 1 . 2 . 3 . 4 ]" 1
43 1 12 TRP HB3 1 13 PHE H 3.900 . 4.300 3.866 2.671 4.441 0.141 39 0 "[ . 1 . 2 . 3 . 4 ]" 1
44 1 13 PHE H 1 15 LEU H 5.000 . 5.500 3.959 3.625 4.179 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
45 1 13 PHE HA 1 14 SER H 2.800 . 3.100 3.540 3.508 3.563 0.463 19 0 "[ . 1 . 2 . 3 . 4 ]" 1
46 1 13 PHE HA 1 15 LEU H 5.000 . 5.500 4.273 4.193 4.405 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
47 1 13 PHE HA 1 16 LEU H 3.900 . 4.300 3.399 3.294 3.501 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
48 1 13 PHE HA 1 16 LEU HB2 2.800 . 3.100 3.140 2.944 3.198 0.098 18 0 "[ . 1 . 2 . 3 . 4 ]" 1
49 1 13 PHE HA 1 16 LEU HB3 2.800 . 3.100 3.084 2.697 3.239 0.139 12 0 "[ . 1 . 2 . 3 . 4 ]" 1
50 1 13 PHE HA 1 17 LEU H 5.000 . 5.500 4.242 3.888 4.402 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
51 1 13 PHE QB 1 14 SER H 2.800 . 4.100 2.467 2.098 3.455 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
52 1 13 PHE QB 1 16 LEU MD1 5.000 . 7.500 5.247 4.707 5.482 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
53 1 13 PHE QB 1 17 LEU MD1 5.000 . 7.500 5.240 3.572 5.624 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
54 1 13 PHE QD 1 15 LEU QD 5.000 . 9.900 6.653 6.409 6.775 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
55 1 13 PHE QD 1 16 LEU QD 2.800 . 7.500 4.046 3.487 4.729 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
56 1 13 PHE QD 1 17 LEU QD 2.800 . 7.500 3.758 2.658 4.203 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
57 1 14 SER H 1 15 LEU H 2.800 . 3.100 2.596 2.513 2.703 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
58 1 14 SER H 1 16 LEU H 5.000 . 5.500 4.168 3.981 4.292 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
59 1 14 SER HA 1 15 LEU H 2.800 . 3.100 3.513 3.501 3.527 0.427 9 0 "[ . 1 . 2 . 3 . 4 ]" 1
60 1 14 SER HA 1 16 LEU H 5.000 . 5.500 4.448 4.324 4.625 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
61 1 14 SER HA 1 17 LEU H 3.900 . 4.300 3.451 3.290 3.553 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
62 1 14 SER HA 1 17 LEU HB2 2.800 . 3.100 2.908 2.102 3.138 0.038 31 0 "[ . 1 . 2 . 3 . 4 ]" 1
63 1 14 SER HA 1 17 LEU HB3 2.800 . 3.100 3.068 2.614 3.241 0.141 39 0 "[ . 1 . 2 . 3 . 4 ]" 1
64 1 14 SER HA 1 17 LEU QD 5.000 . 7.900 3.363 2.764 3.537 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
65 1 14 SER HA 1 17 LEU HG 5.000 . 5.500 5.375 3.334 5.553 0.053 28 0 "[ . 1 . 2 . 3 . 4 ]" 1
66 1 14 SER HA 1 18 LEU H 5.000 . 5.500 4.382 3.981 4.531 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
67 1 14 SER QB 1 15 LEU H 3.900 . 5.300 2.794 2.499 3.452 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
68 1 15 LEU H 1 16 LEU H 2.800 . 3.100 2.638 2.585 2.688 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
69 1 15 LEU H 1 17 LEU H 5.000 . 5.500 4.050 3.859 4.152 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
70 1 15 LEU HA 1 16 LEU H 3.900 . 4.300 3.574 3.559 3.587 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
71 1 15 LEU HA 1 18 LEU HB2 2.800 . 3.100 3.036 2.540 3.167 0.067 39 0 "[ . 1 . 2 . 3 . 4 ]" 1
72 1 15 LEU HA 1 18 LEU HB3 2.800 . 3.100 3.126 2.998 3.211 0.111 2 0 "[ . 1 . 2 . 3 . 4 ]" 1
73 1 15 LEU HA 1 18 LEU QD 5.000 . 7.900 3.573 3.247 4.407 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
74 1 15 LEU HA 1 19 ALA H 5.000 . 5.500 4.387 4.045 4.524 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
75 1 15 LEU HB2 1 16 LEU H 3.900 . 4.300 3.598 2.930 3.810 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
76 1 15 LEU HB3 1 16 LEU H 3.900 . 4.300 2.523 2.338 2.944 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
77 1 15 LEU QD 1 16 LEU H 5.000 . 7.900 3.376 2.980 4.097 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
78 1 16 LEU H 1 17 LEU H 2.800 . 3.100 2.637 2.561 2.697 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
79 1 16 LEU H 1 18 LEU H 5.000 . 5.500 4.038 3.915 4.108 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
80 1 16 LEU HA 1 17 LEU H 2.800 . 3.100 3.526 3.509 3.536 0.436 9 0 "[ . 1 . 2 . 3 . 4 ]" 1
81 1 16 LEU HA 1 18 LEU H 5.000 . 5.500 4.175 4.062 4.256 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
82 1 16 LEU HA 1 19 ALA H 2.800 . 3.100 3.249 3.176 3.308 0.208 41 0 "[ . 1 . 2 . 3 . 4 ]" 1
83 1 16 LEU HA 1 19 ALA MB 2.800 . 4.100 2.508 2.207 2.609 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
84 1 16 LEU HA 1 20 ALA H 5.000 . 5.500 4.312 3.769 4.824 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
85 1 16 LEU HB2 1 17 LEU H 3.900 . 4.300 3.630 3.496 3.808 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
86 1 16 LEU HB3 1 17 LEU H 3.900 . 4.300 2.558 2.457 2.702 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
87 1 16 LEU QD 1 17 LEU H 5.000 . 7.900 3.422 3.064 3.744 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
88 1 17 LEU H 1 18 LEU H 2.800 . 3.100 2.605 2.522 2.647 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
89 1 17 LEU H 1 19 ALA H 5.000 . 5.500 4.056 3.946 4.178 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
90 1 17 LEU HA 1 18 LEU H 2.800 . 3.100 3.508 3.490 3.520 0.420 24 0 "[ . 1 . 2 . 3 . 4 ]" 1
91 1 17 LEU HA 1 20 ALA H 3.900 . 4.300 3.592 3.369 3.899 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
92 1 17 LEU HA 1 20 ALA MB 2.800 . 4.100 2.876 2.540 3.313 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
93 1 17 LEU HA 1 21 GLY H 5.000 . 5.500 4.566 4.252 5.017 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
94 1 17 LEU HB2 1 18 LEU H 3.900 . 4.300 3.590 2.965 3.759 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
95 1 17 LEU QD 1 18 LEU H 5.000 . 7.900 3.761 3.281 4.143 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
96 1 18 LEU H 1 19 ALA H 2.800 . 3.100 2.514 2.327 2.594 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
97 1 18 LEU H 1 20 ALA H 5.000 . 5.500 4.118 3.908 4.295 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
98 1 18 LEU HA 1 19 ALA H 2.800 . 3.100 3.526 3.510 3.537 0.437 9 0 "[ . 1 . 2 . 3 . 4 ]" 1
99 1 18 LEU HA 1 21 GLY H 5.000 . 5.500 3.452 3.262 3.688 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
100 1 18 LEU HA 1 22 VAL H 5.000 . 5.500 4.324 3.681 4.483 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
101 1 18 LEU HB2 1 19 ALA H 3.900 . 4.300 3.616 3.432 3.725 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
102 1 18 LEU HB3 1 19 ALA H 3.900 . 4.300 2.648 2.520 2.878 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
103 1 19 ALA H 1 20 ALA H 2.800 . 3.100 2.679 2.566 2.790 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
104 1 19 ALA H 1 21 GLY H 5.000 . 5.500 4.189 4.000 4.329 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
105 1 19 ALA HA 1 20 ALA H 3.900 . 4.300 3.567 3.548 3.585 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
106 1 19 ALA HA 1 21 GLY H 5.000 . 5.500 4.447 4.363 4.631 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
107 1 19 ALA HA 1 22 VAL H 3.900 . 4.300 3.499 3.379 3.893 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
108 1 19 ALA HA 1 22 VAL HB 2.800 . 3.100 2.801 2.588 3.103 0.003 36 0 "[ . 1 . 2 . 3 . 4 ]" 1
109 1 19 ALA HA 1 22 VAL MG1 5.000 . 6.500 4.005 3.841 4.220 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
110 1 19 ALA HA 1 22 VAL MG2 5.000 . 6.500 2.714 2.244 3.939 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
111 1 19 ALA HA 1 23 GLY H 5.000 . 5.500 4.323 3.516 4.673 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
112 1 19 ALA MB 1 20 ALA H 3.900 . 5.300 2.481 2.317 2.612 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
113 1 20 ALA H 1 21 GLY H 2.800 . 3.100 2.681 2.597 2.752 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
114 1 20 ALA H 1 22 VAL H 5.000 . 5.500 4.169 4.095 4.317 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
115 1 20 ALA HA 1 21 GLY H 5.000 . 5.500 3.573 3.555 3.586 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
116 1 20 ALA HA 1 22 VAL H 5.000 . 5.500 4.461 4.274 4.971 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
117 1 20 ALA HA 1 23 GLY H 3.900 . 4.300 3.531 3.383 3.766 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
118 1 20 ALA MB 1 21 GLY H 2.800 . 4.100 2.502 2.434 2.610 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
119 1 21 GLY HA2 1 24 ILE HB 2.800 . 3.100 2.735 2.476 3.142 0.042 22 0 "[ . 1 . 2 . 3 . 4 ]" 1
120 1 21 GLY HA3 1 22 VAL H 3.900 . 4.300 2.853 2.696 2.904 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
121 1 21 GLY HA3 1 23 GLY H 5.000 . 5.500 4.766 4.567 4.851 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
122 1 22 VAL H 1 23 GLY H 2.800 . 3.100 2.713 2.659 2.770 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
123 1 22 VAL HA 1 24 ILE H 5.000 . 5.500 4.562 4.437 4.723 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
124 1 22 VAL HA 1 25 TYR H 3.900 . 4.300 3.416 3.192 3.516 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
125 1 22 VAL HA 1 25 TYR HB2 2.800 . 3.100 2.976 2.631 3.118 0.018 21 0 "[ . 1 . 2 . 3 . 4 ]" 1
126 1 22 VAL HA 1 25 TYR HB3 2.800 . 3.100 2.854 2.266 3.149 0.049 25 0 "[ . 1 . 2 . 3 . 4 ]" 1
127 1 22 VAL HB 1 23 GLY H 2.800 . 3.100 2.556 2.471 2.702 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
128 1 22 VAL MG1 1 23 GLY H 5.000 . 6.500 3.365 3.230 3.478 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
129 1 22 VAL MG2 1 23 GLY H 5.000 . 6.500 3.874 3.821 3.940 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
130 1 23 GLY H 1 25 TYR H 5.000 . 5.500 4.030 3.875 4.137 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
131 1 23 GLY QA 1 24 ILE H 3.900 . 5.300 2.707 2.662 2.738 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
132 1 23 GLY QA 1 26 LEU H 3.900 . 5.300 3.451 3.370 3.779 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
133 1 23 GLY QA 1 26 LEU HB2 2.800 . 4.100 2.830 2.615 3.321 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
134 1 23 GLY QA 1 26 LEU HB3 5.000 . 6.500 4.207 3.907 4.727 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
135 1 23 GLY QA 1 27 LEU H 5.000 . 6.500 4.580 4.393 5.062 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
136 1 24 ILE H 1 25 TYR H 3.900 . 4.300 2.643 2.498 2.697 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
137 1 24 ILE H 1 26 LEU H 5.000 . 5.500 4.054 3.975 4.136 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
138 1 24 ILE HA 1 25 TYR H 3.900 . 4.300 3.573 3.541 3.586 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
139 1 24 ILE HA 1 26 LEU H 5.000 . 5.500 3.939 3.744 4.032 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
140 1 24 ILE HA 1 27 LEU H 5.000 . 5.500 3.133 3.075 3.202 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
141 1 24 ILE HA 1 27 LEU HB2 3.900 . 4.300 4.348 4.010 4.429 0.129 34 0 "[ . 1 . 2 . 3 . 4 ]" 1
142 1 24 ILE HA 1 27 LEU HB3 2.800 . 3.100 3.303 3.238 3.372 0.272 7 0 "[ . 1 . 2 . 3 . 4 ]" 1
143 1 24 ILE HB 1 25 TYR H 3.900 . 4.300 2.766 2.654 3.629 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
144 1 25 TYR H 1 26 LEU H 3.900 . 4.300 2.629 2.601 2.674 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
145 1 25 TYR H 1 27 LEU H 5.000 . 5.500 4.002 3.944 4.125 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
146 1 25 TYR HA 1 26 LEU H 5.000 . 5.500 3.511 3.491 3.523 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
147 1 25 TYR HA 1 28 PRO HB2 3.900 . 4.300 4.217 4.131 4.326 0.026 21 0 "[ . 1 . 2 . 3 . 4 ]" 1
148 1 25 TYR HA 1 28 PRO HB3 5.000 . 5.500 2.891 2.710 3.112 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
149 1 25 TYR HB2 1 26 LEU H 5.000 . 5.500 3.873 3.747 4.100 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
150 1 25 TYR HB3 1 26 LEU H 3.900 . 4.300 2.906 2.848 2.988 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
151 1 25 TYR QD 1 26 LEU QD 2.800 . 7.500 3.277 2.227 4.100 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
152 1 25 TYR QD 1 28 PRO HG2 2.800 . 5.100 5.076 4.768 5.162 0.062 16 0 "[ . 1 . 2 . 3 . 4 ]" 1
153 1 25 TYR QE 1 26 LEU QD 3.900 . 8.700 4.807 3.754 5.412 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
154 1 26 LEU H 1 27 LEU H 3.900 . 4.300 2.377 2.349 2.410 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
155 1 26 LEU HA 1 27 LEU H 5.000 . 5.500 3.500 3.467 3.517 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
156 1 26 LEU HB2 1 27 LEU H 2.800 . 3.100 3.102 2.912 3.176 0.076 15 0 "[ . 1 . 2 . 3 . 4 ]" 1
157 1 26 LEU HB3 1 27 LEU H 3.900 . 4.300 3.596 3.348 3.959 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
158 1 27 LEU H 1 28 PRO HD2 3.900 . 4.300 3.944 3.718 4.096 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
159 1 27 LEU H 1 28 PRO HD3 3.900 . 4.300 2.415 2.204 2.578 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
160 1 27 LEU HA 1 28 PRO HD2 2.800 . 3.100 2.956 2.893 3.063 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
161 1 27 LEU HA 1 28 PRO HD3 2.800 . 3.100 2.863 2.730 3.103 0.003 21 0 "[ . 1 . 2 . 3 . 4 ]" 1
162 1 27 LEU HA 1 29 ASN H 3.900 . 4.300 3.512 3.382 4.117 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
163 1 27 LEU HB2 1 28 PRO HD2 5.000 . 5.500 5.287 5.228 5.327 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
164 1 27 LEU HB2 1 28 PRO HD3 5.000 . 5.500 4.423 4.337 4.457 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
165 1 27 LEU HB3 1 28 PRO HD2 5.000 . 5.500 5.241 5.180 5.267 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
166 1 27 LEU HB3 1 28 PRO HD3 5.000 . 5.500 4.474 4.342 4.568 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
167 1 28 PRO HA 1 29 ASN H 3.900 . 4.300 3.513 3.475 3.591 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
168 1 28 PRO HB2 1 29 ASN H 3.900 . 4.300 3.512 3.011 3.642 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
169 1 28 PRO HB3 1 29 ASN H 5.000 . 5.500 4.271 3.958 4.335 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
170 1 28 PRO HD2 1 29 ASN H 3.900 . 4.300 1.858 1.817 1.885 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
171 1 28 PRO HD3 1 29 ASN H 2.800 . 3.100 3.365 3.338 3.395 0.295 21 0 "[ . 1 . 2 . 3 . 4 ]" 1
172 1 28 PRO HG2 1 29 ASN H 2.800 . 3.100 3.044 2.364 3.193 0.093 36 0 "[ . 1 . 2 . 3 . 4 ]" 1
173 1 28 PRO HG3 1 29 ASN H 3.900 . 4.300 4.097 3.678 4.190 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
174 1 29 ASN H 1 30 ARG H 3.900 . 4.300 2.410 2.099 2.771 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
175 1 29 ASN HA 1 30 ARG H 3.900 . 4.300 3.489 3.275 3.570 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
176 1 29 ASN HB2 1 30 ARG H 5.000 . 5.500 3.499 2.556 4.399 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
177 1 29 ASN HB3 1 30 ARG H 5.000 . 5.500 3.565 2.566 4.401 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
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