NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
498646 |
2kwz   |
16892 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kwz
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 196
_Distance_constraint_stats_list.Viol_count 724
_Distance_constraint_stats_list.Viol_total 3227.996
_Distance_constraint_stats_list.Viol_max 0.441
_Distance_constraint_stats_list.Viol_rms 0.0464
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0098
_Distance_constraint_stats_list.Viol_average_violations_only 0.1087
_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 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 ]"
1 2 ARG 3.355 0.155 40 0 "[ . 1 . 2 . 3 . 4 ]"
1 3 ASP 2.295 0.155 40 0 "[ . 1 . 2 . 3 . 4 ]"
1 4 ALA 0.594 0.053 38 0 "[ . 1 . 2 . 3 . 4 ]"
1 5 VAL 3.806 0.128 23 0 "[ . 1 . 2 . 3 . 4 ]"
1 6 ILE 1.107 0.189 18 0 "[ . 1 . 2 . 3 . 4 ]"
1 7 LEU 0.604 0.053 38 0 "[ . 1 . 2 . 3 . 4 ]"
1 8 LEU 12.064 0.431 8 0 "[ . 1 . 2 . 3 . 4 ]"
1 9 THR 11.553 0.431 8 0 "[ . 1 . 2 . 3 . 4 ]"
1 10 CYS 0.182 0.125 18 0 "[ . 1 . 2 . 3 . 4 ]"
1 11 ALA 0.515 0.124 27 0 "[ . 1 . 2 . 3 . 4 ]"
1 12 ILE 4.105 0.262 20 0 "[ . 1 . 2 . 3 . 4 ]"
1 13 HIS 4.851 0.441 36 0 "[ . 1 . 2 . 3 . 4 ]"
1 14 PRO 5.045 0.441 36 0 "[ . 1 . 2 . 3 . 4 ]"
1 15 GLU 11.586 0.418 24 0 "[ . 1 . 2 . 3 . 4 ]"
1 16 LEU 10.796 0.418 24 0 "[ . 1 . 2 . 3 . 4 ]"
1 17 ILE 2.731 0.192 37 0 "[ . 1 . 2 . 3 . 4 ]"
1 18 PHE 1.342 0.153 15 0 "[ . 1 . 2 . 3 . 4 ]"
1 19 THR 0.723 0.107 8 0 "[ . 1 . 2 . 3 . 4 ]"
1 20 ILE 0.987 0.125 6 0 "[ . 1 . 2 . 3 . 4 ]"
1 21 THR 0.732 0.139 20 0 "[ . 1 . 2 . 3 . 4 ]"
1 22 LYS 0.252 0.112 10 0 "[ . 1 . 2 . 3 . 4 ]"
1 23 ILE 0.349 0.096 4 0 "[ . 1 . 2 . 3 . 4 ]"
1 24 LEU 1.939 0.139 20 0 "[ . 1 . 2 . 3 . 4 ]"
1 25 LEU 13.102 0.391 14 0 "[ . 1 . 2 . 3 . 4 ]"
1 26 ALA 21.679 0.393 28 0 "[ . 1 . 2 . 3 . 4 ]"
1 27 ILE 10.162 0.393 28 0 "[ . 1 . 2 . 3 . 4 ]"
1 28 LEU 1.293 0.113 19 0 "[ . 1 . 2 . 3 . 4 ]"
1 29 GLY 2.686 0.179 3 0 "[ . 1 . 2 . 3 . 4 ]"
1 30 PRO 2.804 0.206 30 0 "[ . 1 . 2 . 3 . 4 ]"
1 31 LEU 0.534 0.206 30 0 "[ . 1 . 2 . 3 . 4 ]"
1 32 MET 0.111 0.111 20 0 "[ . 1 . 2 . 3 . 4 ]"
1 33 VAL 0.354 0.067 14 0 "[ . 1 . 2 . 3 . 4 ]"
1 34 LEU 7.924 0.381 11 0 "[ . 1 . 2 . 3 . 4 ]"
1 35 GLN 9.356 0.381 11 0 "[ . 1 . 2 . 3 . 4 ]"
1 36 ALA 0.914 0.106 30 0 "[ . 1 . 2 . 3 . 4 ]"
1 37 GLY 0.107 0.035 24 0 "[ . 1 . 2 . 3 . 4 ]"
1 38 ILE 1.176 0.274 1 0 "[ . 1 . 2 . 3 . 4 ]"
1 39 THR 2.013 0.422 27 0 "[ . 1 . 2 . 3 . 4 ]"
1 40 LYS 1.737 0.422 27 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 GLY HA2 1 2 ARG H 3.900 . 4.300 2.681 2.192 3.585 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
2 1 1 GLY HA3 1 2 ARG H 3.900 . 4.300 2.816 2.192 3.573 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
3 1 1 GLY HA3 1 4 ALA MB 5.000 . 6.500 5.024 4.463 5.342 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
4 1 2 ARG H 1 3 ASP H 3.900 . 4.300 3.067 2.129 4.444 0.144 4 0 "[ . 1 . 2 . 3 . 4 ]" 1
5 1 2 ARG HA 1 3 ASP H 2.800 . 3.100 2.955 2.241 3.255 0.155 40 0 "[ . 1 . 2 . 3 . 4 ]" 1
6 1 2 ARG HA 1 5 VAL H 5.000 . 5.500 3.740 3.088 4.337 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
7 1 2 ARG HA 1 5 VAL HB 2.800 . 3.100 3.010 2.442 3.228 0.128 23 0 "[ . 1 . 2 . 3 . 4 ]" 1
8 1 2 ARG QB 1 3 ASP H 2.800 . 4.100 3.359 2.111 3.974 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
9 1 3 ASP H 1 4 ALA H 2.800 . 3.100 2.419 2.093 2.852 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
10 1 3 ASP HA 1 4 ALA H 5.000 . 5.500 3.414 2.801 3.598 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
11 1 3 ASP HA 1 6 ILE HB 3.900 . 4.300 3.737 2.673 4.349 0.049 7 0 "[ . 1 . 2 . 3 . 4 ]" 1
12 1 3 ASP QB 1 4 ALA H 3.900 . 5.300 2.814 1.983 3.853 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
13 1 4 ALA H 1 5 VAL H 2.800 . 3.100 2.512 2.153 2.815 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
14 1 4 ALA H 1 6 ILE H 5.000 . 5.500 3.918 2.577 4.875 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
15 1 4 ALA HA 1 5 VAL H 3.900 . 4.300 3.555 3.183 3.595 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
16 1 4 ALA HA 1 6 ILE H 5.000 . 5.500 4.457 4.027 4.999 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
17 1 4 ALA HA 1 7 LEU H 3.900 . 4.300 3.527 3.313 4.074 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
18 1 4 ALA HA 1 7 LEU HB3 2.800 . 3.100 3.037 2.656 3.153 0.053 38 0 "[ . 1 . 2 . 3 . 4 ]" 1
19 1 4 ALA MB 1 5 VAL H 2.800 . 4.100 2.567 2.199 3.498 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
20 1 5 VAL H 1 6 ILE H 2.800 . 3.100 2.726 2.234 2.839 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
21 1 5 VAL H 1 7 LEU H 5.000 . 5.500 4.185 3.413 4.416 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
22 1 5 VAL HA 1 6 ILE H 3.900 . 4.300 3.583 3.543 3.624 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
23 1 5 VAL HA 1 8 LEU H 3.900 . 4.300 3.354 3.194 3.558 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
24 1 5 VAL HA 1 8 LEU HB2 2.800 . 3.100 3.005 2.125 3.225 0.125 18 0 "[ . 1 . 2 . 3 . 4 ]" 1
25 1 5 VAL HA 1 8 LEU HB3 2.800 . 3.100 3.074 2.696 3.200 0.100 16 0 "[ . 1 . 2 . 3 . 4 ]" 1
26 1 5 VAL HB 1 6 ILE H 3.900 . 4.300 2.646 2.269 3.847 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
27 1 5 VAL MG1 1 6 ILE H 5.000 . 7.500 3.323 2.073 3.710 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
28 1 5 VAL MG2 1 6 ILE H 5.000 . 7.500 3.889 3.604 4.042 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
29 1 6 ILE H 1 7 LEU H 2.800 . 3.100 2.685 2.568 2.787 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
30 1 6 ILE H 1 8 LEU H 5.000 . 5.500 4.025 3.834 4.180 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
31 1 6 ILE HA 1 7 LEU H 3.900 . 4.300 3.570 3.550 3.587 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
32 1 6 ILE HA 1 9 THR H 3.900 . 4.300 3.862 3.485 4.346 0.046 15 0 "[ . 1 . 2 . 3 . 4 ]" 1
33 1 6 ILE HA 1 9 THR HB 2.800 . 3.100 3.037 2.521 3.289 0.189 18 0 "[ . 1 . 2 . 3 . 4 ]" 1
34 1 6 ILE HB 1 7 LEU H 2.800 . 3.100 2.572 2.420 2.790 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
35 1 6 ILE MD 1 7 LEU H 5.000 . 7.500 4.400 3.690 4.672 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
36 1 6 ILE MG 1 7 LEU H 5.000 . 7.500 3.381 3.127 3.590 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
37 1 7 LEU H 1 8 LEU H 2.800 . 3.100 2.604 2.463 2.730 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
38 1 7 LEU H 1 9 THR H 5.000 . 5.500 4.239 3.973 5.320 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
39 1 7 LEU HA 1 8 LEU H 3.900 . 4.300 3.552 3.489 3.593 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
40 1 7 LEU HB3 1 8 LEU H 2.800 . 3.100 2.758 2.378 3.108 0.008 18 0 "[ . 1 . 2 . 3 . 4 ]" 1
41 1 8 LEU H 1 9 THR H 2.800 . 3.100 2.730 2.478 3.021 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
42 1 8 LEU H 1 10 CYS H 5.000 . 5.500 4.770 4.021 5.625 0.125 18 0 "[ . 1 . 2 . 3 . 4 ]" 1
43 1 8 LEU HA 1 9 THR H 2.800 . 3.100 3.316 2.972 3.531 0.431 8 0 "[ . 1 . 2 . 3 . 4 ]" 1
44 1 8 LEU HA 1 10 CYS H 5.000 . 5.500 4.276 3.385 5.001 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
45 1 8 LEU HA 1 11 ALA H 3.900 . 4.300 3.733 3.003 4.337 0.037 35 0 "[ . 1 . 2 . 3 . 4 ]" 1
46 1 8 LEU HA 1 11 ALA MB 3.900 . 5.300 3.597 2.342 4.527 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
47 1 8 LEU HB2 1 9 THR H 3.900 . 4.300 3.939 3.045 4.366 0.066 11 0 "[ . 1 . 2 . 3 . 4 ]" 1
48 1 9 THR H 1 10 CYS H 2.800 . 3.100 2.544 2.106 3.111 0.011 8 0 "[ . 1 . 2 . 3 . 4 ]" 1
49 1 9 THR HA 1 10 CYS H 3.900 . 4.300 3.469 2.568 3.602 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
50 1 9 THR HA 1 12 ILE HB 3.900 . 4.300 3.706 2.343 4.562 0.262 20 0 "[ . 1 . 2 . 3 . 4 ]" 1
51 1 9 THR HB 1 10 CYS H 5.000 . 5.500 3.317 2.314 4.644 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
52 1 9 THR MG 1 10 CYS H 5.000 . 7.500 2.978 2.049 4.082 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
53 1 10 CYS H 1 11 ALA H 2.800 . 3.100 2.634 2.216 3.050 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
54 1 10 CYS HA 1 11 ALA H 5.000 . 5.500 3.477 2.790 3.605 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
55 1 10 CYS HB3 1 11 ALA H 5.000 . 5.500 3.485 2.258 4.490 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
56 1 11 ALA H 1 12 ILE H 2.800 . 3.100 2.763 2.263 3.224 0.124 27 0 "[ . 1 . 2 . 3 . 4 ]" 1
57 1 11 ALA HA 1 12 ILE H 5.000 . 5.500 3.221 2.450 3.602 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
58 1 11 ALA MB 1 12 ILE H 2.800 . 4.100 3.040 1.979 3.700 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
59 1 12 ILE H 1 13 HIS H 5.000 . 5.500 4.088 2.366 4.690 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
60 1 12 ILE HA 1 13 HIS H 2.800 . 3.100 2.520 2.147 3.331 0.231 35 0 "[ . 1 . 2 . 3 . 4 ]" 1
61 1 12 ILE HB 1 13 HIS H 3.900 . 4.300 4.105 2.195 4.505 0.205 38 0 "[ . 1 . 2 . 3 . 4 ]" 1
62 1 12 ILE MD 1 13 HIS H 5.000 . 7.500 4.058 2.151 5.604 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
63 1 13 HIS H 1 14 PRO HD2 3.900 . 4.300 3.818 2.943 4.634 0.334 27 0 "[ . 1 . 2 . 3 . 4 ]" 1
64 1 13 HIS H 1 14 PRO HD3 3.900 . 4.300 3.156 2.338 4.741 0.441 36 0 "[ . 1 . 2 . 3 . 4 ]" 1
65 1 13 HIS HA 1 14 PRO HD2 2.800 . 3.100 2.191 1.839 3.170 0.070 36 0 "[ . 1 . 2 . 3 . 4 ]" 1
66 1 13 HIS HA 1 14 PRO HD3 2.800 . 3.100 2.841 2.264 3.129 0.029 1 0 "[ . 1 . 2 . 3 . 4 ]" 1
67 1 13 HIS HA 1 16 LEU QB 5.000 . 6.500 4.510 2.962 5.856 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
68 1 13 HIS HB2 1 14 PRO HD2 5.000 . 5.500 4.670 2.839 5.118 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
69 1 13 HIS HB3 1 14 PRO HD2 5.000 . 5.500 4.515 1.769 5.000 0.031 36 0 "[ . 1 . 2 . 3 . 4 ]" 1
70 1 14 PRO HA 1 15 GLU H 5.000 . 5.500 3.264 2.449 3.612 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
71 1 14 PRO HA 1 17 ILE H 5.000 . 5.500 3.464 3.205 3.807 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
72 1 14 PRO HA 1 17 ILE HB 2.800 . 3.100 2.979 2.304 3.292 0.192 37 0 "[ . 1 . 2 . 3 . 4 ]" 1
73 1 14 PRO HD3 1 15 GLU H 5.000 . 5.500 4.416 3.692 5.599 0.099 16 0 "[ . 1 . 2 . 3 . 4 ]" 1
74 1 14 PRO QG 1 15 GLU H 5.000 . 6.500 2.907 1.965 4.197 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
75 1 15 GLU H 1 16 LEU H 3.900 . 4.300 2.702 2.518 2.872 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
76 1 15 GLU HA 1 16 LEU H 2.800 . 3.100 3.278 2.703 3.518 0.418 24 0 "[ . 1 . 2 . 3 . 4 ]" 1
77 1 15 GLU HA 1 18 PHE H 3.900 . 4.300 3.897 3.285 4.453 0.153 15 0 "[ . 1 . 2 . 3 . 4 ]" 1
78 1 15 GLU HA 1 18 PHE QB 2.800 . 4.100 3.052 2.156 3.781 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
79 1 15 GLU QB 1 16 LEU H 2.800 . 4.100 3.172 2.354 3.846 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
80 1 15 GLU QG 1 16 LEU H 5.000 . 6.500 4.107 1.911 4.793 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
81 1 16 LEU H 1 17 ILE H 3.900 . 4.300 2.412 2.006 2.881 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
82 1 16 LEU H 1 18 PHE H 5.000 . 5.500 3.527 2.400 4.229 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
83 1 16 LEU HA 1 17 ILE H 5.000 . 5.500 3.581 3.568 3.600 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
84 1 16 LEU HA 1 19 THR H 3.900 . 4.300 3.529 3.197 4.298 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
85 1 16 LEU HA 1 19 THR HB 2.800 . 3.100 2.961 2.223 3.207 0.107 8 0 "[ . 1 . 2 . 3 . 4 ]" 1
86 1 16 LEU HA 1 20 ILE H 5.000 . 5.500 4.231 3.391 4.829 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
87 1 16 LEU QB 1 17 ILE H 2.800 . 4.100 2.421 2.058 2.715 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
88 1 17 ILE H 1 18 PHE H 3.900 . 4.300 2.685 2.490 2.866 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
89 1 17 ILE H 1 19 THR H 5.000 . 5.500 4.173 3.923 4.430 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
90 1 17 ILE HA 1 18 PHE H 5.000 . 5.500 3.567 3.521 3.608 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
91 1 17 ILE HA 1 20 ILE H 3.900 . 4.300 3.547 3.180 3.994 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
92 1 17 ILE HA 1 20 ILE HB 2.800 . 3.100 2.844 2.248 3.225 0.125 6 0 "[ . 1 . 2 . 3 . 4 ]" 1
93 1 17 ILE HB 1 18 PHE H 2.800 . 3.100 2.675 2.416 3.107 0.007 6 0 "[ . 1 . 2 . 3 . 4 ]" 1
94 1 18 PHE H 1 19 THR H 3.900 . 4.300 2.655 2.279 2.848 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
95 1 18 PHE H 1 20 ILE H 5.000 . 5.500 4.180 3.714 4.509 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
96 1 18 PHE HA 1 19 THR H 3.900 . 4.300 3.567 3.518 3.600 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
97 1 18 PHE HA 1 22 LYS H 5.000 . 5.500 4.575 3.732 5.612 0.112 10 0 "[ . 1 . 2 . 3 . 4 ]" 1
98 1 18 PHE QB 1 19 THR H 3.900 . 5.300 2.638 2.394 2.987 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
99 1 19 THR H 1 20 ILE H 3.900 . 4.300 2.625 2.289 2.821 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
100 1 19 THR HA 1 20 ILE H 5.000 . 5.500 3.575 3.524 3.604 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
101 1 19 THR HA 1 22 LYS H 3.900 . 4.300 3.511 3.074 4.138 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
102 1 19 THR HA 1 22 LYS HB2 3.900 . 4.300 2.989 2.012 3.748 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
103 1 19 THR HA 1 22 LYS HB3 3.900 . 4.300 3.489 2.661 4.304 0.004 23 0 "[ . 1 . 2 . 3 . 4 ]" 1
104 1 19 THR HB 1 20 ILE H 3.900 . 4.300 2.625 2.346 3.879 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
105 1 19 THR MG 1 20 ILE H 5.000 . 7.500 3.533 2.218 4.021 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
106 1 20 ILE H 1 21 THR H 3.900 . 4.300 2.778 2.588 2.962 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
107 1 20 ILE HA 1 21 THR H 3.900 . 4.300 3.589 3.522 3.630 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
108 1 20 ILE HA 1 22 LYS H 5.000 . 5.500 4.395 4.190 4.589 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
109 1 20 ILE HA 1 23 ILE H 3.900 . 4.300 3.514 3.252 3.725 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
110 1 20 ILE HA 1 23 ILE HB 2.800 . 3.100 2.872 2.187 3.196 0.096 4 0 "[ . 1 . 2 . 3 . 4 ]" 1
111 1 20 ILE HA 1 24 LEU H 5.000 . 5.500 4.113 3.792 4.436 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
112 1 20 ILE HB 1 21 THR H 3.900 . 4.300 2.876 2.430 3.925 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
113 1 21 THR H 1 22 LYS H 3.900 . 4.300 2.699 2.518 2.827 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
114 1 21 THR HA 1 22 LYS H 3.900 . 4.300 3.568 3.544 3.580 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
115 1 21 THR HA 1 24 LEU H 3.900 . 4.300 3.383 3.040 3.580 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
116 1 21 THR HA 1 24 LEU HB2 2.800 . 3.100 2.565 2.017 3.126 0.026 40 0 "[ . 1 . 2 . 3 . 4 ]" 1
117 1 21 THR HA 1 24 LEU HB3 2.800 . 3.100 2.924 2.060 3.239 0.139 20 0 "[ . 1 . 2 . 3 . 4 ]" 1
118 1 21 THR HA 1 25 LEU H 5.000 . 5.500 4.326 3.555 5.389 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
119 1 21 THR HB 1 22 LYS H 3.900 . 4.300 3.079 2.431 3.999 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
120 1 22 LYS H 1 23 ILE H 2.800 . 3.100 2.699 2.507 2.827 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
121 1 22 LYS H 1 24 LEU H 5.000 . 5.500 3.988 3.723 4.196 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
122 1 22 LYS QB 1 23 ILE H 3.900 . 4.300 2.512 2.255 2.718 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
123 1 23 ILE H 1 24 LEU H 2.800 . 3.100 2.565 2.268 2.744 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
124 1 23 ILE HA 1 24 LEU H 3.900 . 4.300 3.538 3.273 3.587 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
125 1 23 ILE HA 1 25 LEU H 5.000 . 5.500 4.361 3.962 4.607 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
126 1 23 ILE HA 1 26 ALA H 3.900 . 4.300 3.322 2.975 3.470 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
127 1 23 ILE HA 1 26 ALA MB 2.800 . 3.100 2.348 2.024 2.516 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
128 1 23 ILE HA 1 27 ILE H 5.000 . 5.500 4.862 4.041 5.262 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
129 1 23 ILE HB 1 24 LEU H 3.900 . 4.300 2.835 2.473 3.739 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
130 1 24 LEU H 1 25 LEU H 2.800 . 3.100 2.791 2.668 3.035 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
131 1 24 LEU HA 1 25 LEU H 3.900 . 4.300 3.584 3.562 3.613 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
132 1 24 LEU HA 1 26 ALA H 5.000 . 5.500 4.033 3.734 4.392 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
133 1 24 LEU HA 1 27 ILE H 3.900 . 4.300 3.772 3.374 4.267 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
134 1 24 LEU HA 1 27 ILE HB 2.800 . 3.100 3.071 2.752 3.182 0.082 40 0 "[ . 1 . 2 . 3 . 4 ]" 1
135 1 24 LEU HA 1 28 LEU H 5.000 . 5.500 4.582 3.139 5.570 0.070 15 0 "[ . 1 . 2 . 3 . 4 ]" 1
136 1 25 LEU H 1 26 ALA H 2.800 . 3.100 2.580 2.417 2.668 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
137 1 25 LEU H 1 27 ILE H 5.000 . 5.500 4.212 3.997 4.456 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
138 1 25 LEU HA 1 26 ALA H 2.800 . 3.100 3.407 3.236 3.491 0.391 14 0 "[ . 1 . 2 . 3 . 4 ]" 1
139 1 25 LEU HA 1 28 LEU H 3.900 . 4.300 4.015 3.418 4.374 0.074 28 0 "[ . 1 . 2 . 3 . 4 ]" 1
140 1 25 LEU HA 1 28 LEU HB2 3.900 . 4.300 3.825 2.523 4.388 0.088 14 0 "[ . 1 . 2 . 3 . 4 ]" 1
141 1 26 ALA H 1 27 ILE H 2.800 . 3.100 2.449 2.138 2.705 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
142 1 26 ALA H 1 28 LEU H 5.000 . 5.500 4.318 3.970 4.874 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
143 1 26 ALA HA 1 27 ILE H 2.800 . 3.100 3.320 3.127 3.493 0.393 28 0 "[ . 1 . 2 . 3 . 4 ]" 1
144 1 26 ALA HA 1 28 LEU H 5.000 . 5.500 4.654 3.710 5.525 0.025 40 0 "[ . 1 . 2 . 3 . 4 ]" 1
145 1 26 ALA MB 1 27 ILE H 2.800 . 4.100 3.192 2.566 3.525 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
146 1 27 ILE H 1 28 LEU H 2.800 . 3.100 2.316 1.983 3.162 0.062 2 0 "[ . 1 . 2 . 3 . 4 ]" 1
147 1 27 ILE HA 1 28 LEU H 3.900 . 4.300 3.442 2.661 3.603 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
148 1 27 ILE HB 1 28 LEU H 3.900 . 4.300 3.043 2.050 4.341 0.041 2 0 "[ . 1 . 2 . 3 . 4 ]" 1
149 1 27 ILE MG 1 28 LEU H 5.000 . 7.500 3.240 2.060 4.250 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
150 1 28 LEU H 1 29 GLY H 2.800 . 3.100 2.754 2.373 3.213 0.113 19 0 "[ . 1 . 2 . 3 . 4 ]" 1
151 1 29 GLY H 1 30 PRO HD2 2.800 . 3.100 2.973 2.214 3.242 0.142 31 0 "[ . 1 . 2 . 3 . 4 ]" 1
152 1 29 GLY H 1 30 PRO HD3 2.800 . 3.100 2.489 1.923 3.279 0.179 3 0 "[ . 1 . 2 . 3 . 4 ]" 1
153 1 30 PRO HA 1 31 LEU H 5.000 . 5.500 3.479 2.733 3.614 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
154 1 30 PRO HA 1 33 VAL H 3.900 . 4.300 3.428 3.033 4.164 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
155 1 30 PRO HA 1 33 VAL HB 2.800 . 3.100 2.699 2.020 3.167 0.067 14 0 "[ . 1 . 2 . 3 . 4 ]" 1
156 1 30 PRO HA 1 33 VAL MG1 5.000 . 7.500 3.751 1.800 4.501 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
157 1 30 PRO HA 1 34 LEU H 5.000 . 5.500 4.247 3.411 5.521 0.021 14 0 "[ . 1 . 2 . 3 . 4 ]" 1
158 1 30 PRO QB 1 31 LEU H 5.000 . 6.500 3.286 2.153 4.025 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
159 1 30 PRO HD2 1 31 LEU H 3.900 . 4.300 2.879 2.534 3.689 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
160 1 30 PRO HD3 1 31 LEU H 3.900 . 4.300 3.992 3.824 4.506 0.206 30 0 "[ . 1 . 2 . 3 . 4 ]" 1
161 1 30 PRO QG 1 31 LEU H 5.000 . 6.500 2.659 1.927 4.573 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
162 1 31 LEU H 1 32 MET H 2.800 . 3.100 2.753 2.431 3.047 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
163 1 31 LEU HA 1 33 VAL H 5.000 . 5.500 4.581 4.137 5.060 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
164 1 31 LEU HA 1 34 LEU H 3.900 . 4.300 3.722 3.340 4.408 0.108 20 0 "[ . 1 . 2 . 3 . 4 ]" 1
165 1 31 LEU HA 1 34 LEU QB 2.800 . 4.100 3.114 2.347 3.787 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
166 1 31 LEU HB2 1 32 MET H 3.900 . 4.300 3.234 2.533 4.411 0.111 20 0 "[ . 1 . 2 . 3 . 4 ]" 1
167 1 31 LEU HB3 1 32 MET H 3.900 . 4.300 2.949 2.383 4.081 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
168 1 32 MET H 1 33 VAL H 2.800 . 3.100 2.617 2.253 2.778 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
169 1 32 MET H 1 34 LEU H 5.000 . 5.500 4.065 2.165 4.409 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
170 1 32 MET HA 1 33 VAL H 3.900 . 4.300 3.573 3.525 3.606 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
171 1 32 MET HA 1 34 LEU H 5.000 . 5.500 4.295 3.992 4.743 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
172 1 32 MET HA 1 35 GLN H 3.900 . 4.300 3.680 3.280 4.204 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
173 1 32 MET HA 1 35 GLN QB 2.800 . 4.100 2.982 2.469 3.695 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
174 1 32 MET HB2 1 33 VAL H 3.900 . 4.300 3.269 2.517 4.107 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
175 1 32 MET HB3 1 33 VAL H 3.900 . 4.300 3.035 2.433 4.135 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
176 1 33 VAL H 1 34 LEU H 2.800 . 3.100 2.689 2.375 2.784 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
177 1 33 VAL H 1 35 GLN H 5.000 . 5.500 4.131 3.797 4.354 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
178 1 33 VAL HA 1 34 LEU H 3.900 . 4.300 3.563 3.516 3.589 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
179 1 33 VAL HA 1 36 ALA H 3.900 . 4.300 4.095 3.399 4.348 0.048 41 0 "[ . 1 . 2 . 3 . 4 ]" 1
180 1 33 VAL HA 1 36 ALA MB 2.800 . 4.100 3.028 2.127 3.331 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
181 1 33 VAL HB 1 34 LEU H 3.900 . 4.300 2.868 2.591 3.775 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
182 1 34 LEU H 1 35 GLN H 2.800 . 3.100 2.681 2.481 2.863 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
183 1 34 LEU HA 1 35 GLN H 2.800 . 3.100 3.289 3.154 3.481 0.381 11 0 "[ . 1 . 2 . 3 . 4 ]" 1
184 1 34 LEU HB2 1 35 GLN H 3.900 . 4.300 3.877 3.274 4.313 0.013 24 0 "[ . 1 . 2 . 3 . 4 ]" 1
185 1 34 LEU HB3 1 35 GLN H 3.900 . 4.300 3.859 2.772 4.257 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
186 1 35 GLN H 1 36 ALA H 2.800 . 3.100 2.328 2.135 2.745 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
187 1 35 GLN HA 1 36 ALA H 2.800 . 3.100 3.099 2.974 3.206 0.106 30 0 "[ . 1 . 2 . 3 . 4 ]" 1
188 1 35 GLN HA 1 38 ILE H 3.900 . 4.300 3.899 3.079 4.382 0.082 6 0 "[ . 1 . 2 . 3 . 4 ]" 1
189 1 35 GLN HA 1 38 ILE HB 2.800 . 3.100 2.811 2.289 3.374 0.274 1 0 "[ . 1 . 2 . 3 . 4 ]" 1
190 1 35 GLN QB 1 36 ALA H 2.800 . 4.100 3.705 3.581 3.793 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
191 1 37 GLY H 1 38 ILE H 2.800 . 3.100 2.711 2.207 3.135 0.035 24 0 "[ . 1 . 2 . 3 . 4 ]" 1
192 1 37 GLY QA 1 38 ILE H 3.900 . 5.300 2.709 2.405 2.986 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
193 1 38 ILE HA 1 39 THR H 2.800 . 3.100 2.450 2.166 3.225 0.125 10 0 "[ . 1 . 2 . 3 . 4 ]" 1
194 1 39 THR H 1 40 LYS H 2.800 . 3.100 2.850 2.081 3.181 0.081 4 0 "[ . 1 . 2 . 3 . 4 ]" 1
195 1 39 THR HA 1 40 LYS H 2.800 . 3.100 2.782 2.464 3.522 0.422 27 0 "[ . 1 . 2 . 3 . 4 ]" 1
196 1 39 THR MG 1 40 LYS H 5.000 . 7.500 4.030 2.801 4.416 . 0 0 "[ . 1 . 2 . 3 . 4 ]" 1
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