NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
440304 |
2k8j   |
15951 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2k8j
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 217
_Distance_constraint_stats_list.Viol_count 1002
_Distance_constraint_stats_list.Viol_total 6141.922
_Distance_constraint_stats_list.Viol_max 0.494
_Distance_constraint_stats_list.Viol_rms 0.0956
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0314
_Distance_constraint_stats_list.Viol_average_violations_only 0.2043
_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 LEU 0.105 0.105 12 0 "[ . 1 . 2 . 3]"
1 3 VAL 1.900 0.472 21 0 "[ . 1 . 2 . 3]"
1 4 PRO 2.646 0.472 21 0 "[ . 1 . 2 . 3]"
1 5 GLY 6.172 0.455 6 0 "[ . 1 . 2 . 3]"
1 6 ALA 14.308 0.464 11 0 "[ . 1 . 2 . 3]"
1 7 ALA 16.082 0.464 11 0 "[ . 1 . 2 . 3]"
1 8 TYR 20.653 0.461 19 0 "[ . 1 . 2 . 3]"
1 9 ALA 26.149 0.461 19 0 "[ . 1 . 2 . 3]"
1 10 LEU 18.287 0.444 7 0 "[ . 1 . 2 . 3]"
1 11 TYR 17.616 0.424 10 0 "[ . 1 . 2 . 3]"
1 12 GLY 11.251 0.424 10 0 "[ . 1 . 2 . 3]"
1 13 VAL 10.945 0.450 17 0 "[ . 1 . 2 . 3]"
1 14 TRP 19.439 0.450 17 0 "[ . 1 . 2 . 3]"
1 15 PRO 12.955 0.376 11 0 "[ . 1 . 2 . 3]"
1 16 LEU 25.305 0.494 13 0 "[ . 1 . 2 . 3]"
1 17 LEU 36.096 0.494 13 0 "[ . 1 . 2 . 3]"
1 18 LEU 19.809 0.438 28 0 "[ . 1 . 2 . 3]"
1 19 LEU 28.181 0.438 3 0 "[ . 1 . 2 . 3]"
1 20 LEU 28.396 0.438 3 0 "[ . 1 . 2 . 3]"
1 21 LEU 15.186 0.450 4 0 "[ . 1 . 2 . 3]"
1 22 ALA 13.620 0.450 4 0 "[ . 1 . 2 . 3]"
1 23 LEU 25.438 0.489 5 0 "[ . 1 . 2 . 3]"
1 24 PRO 21.655 0.489 5 0 "[ . 1 . 2 . 3]"
1 25 PRO 5.184 0.460 3 0 "[ . 1 . 2 . 3]"
1 26 ARG 5.720 0.460 3 0 "[ . 1 . 2 . 3]"
1 27 ALA 2.866 0.461 14 0 "[ . 1 . 2 . 3]"
1 28 TYR 2.614 0.461 14 0 "[ . 1 . 2 . 3]"
1 29 ALA 0.884 0.432 1 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 LEU H 2.800 . 3.100 2.413 2.196 3.052 . 0 0 "[ . 1 . 2 . 3]" 1
2 1 1 ARG QB 1 2 LEU H 2.800 . 4.100 3.407 2.660 4.025 . 0 0 "[ . 1 . 2 . 3]" 1
3 1 1 ARG HG3 1 2 LEU H 5.000 . 5.500 4.248 2.276 5.479 . 0 0 "[ . 1 . 2 . 3]" 1
4 1 2 LEU H 1 3 VAL H 5.000 . 5.500 3.922 2.407 4.589 . 0 0 "[ . 1 . 2 . 3]" 1
5 1 2 LEU HA 1 3 VAL H 2.800 . 3.100 2.443 2.153 3.205 0.105 12 0 "[ . 1 . 2 . 3]" 1
6 1 3 VAL HA 1 4 PRO HD2 2.800 . 3.100 2.562 2.152 3.119 0.019 7 0 "[ . 1 . 2 . 3]" 1
7 1 3 VAL HA 1 4 PRO HD3 2.800 . 3.100 2.122 1.902 2.886 . 0 0 "[ . 1 . 2 . 3]" 1
8 1 3 VAL HA 1 4 PRO HG2 5.000 . 5.500 4.541 4.313 5.031 . 0 0 "[ . 1 . 2 . 3]" 1
9 1 3 VAL HB 1 4 PRO HD2 2.800 . 5.100 2.953 1.789 4.843 0.011 7 0 "[ . 1 . 2 . 3]" 1
10 1 3 VAL HB 1 4 PRO HD3 3.900 . 4.300 3.803 2.524 4.772 0.472 21 0 "[ . 1 . 2 . 3]" 1
11 1 3 VAL HB 1 6 ALA MB 2.800 . 5.100 3.544 2.371 4.122 . 0 0 "[ . 1 . 2 . 3]" 1
12 1 3 VAL MG1 1 4 PRO HD2 2.800 . 5.100 3.267 1.845 4.067 . 0 0 "[ . 1 . 2 . 3]" 1
13 1 3 VAL MG1 1 4 PRO HD3 3.900 . 6.300 3.680 2.861 4.704 . 0 0 "[ . 1 . 2 . 3]" 1
14 1 3 VAL MG2 1 4 PRO HD2 3.900 . 6.300 3.848 1.838 4.658 . 0 0 "[ . 1 . 2 . 3]" 1
15 1 3 VAL MG2 1 4 PRO HD3 3.900 . 6.300 4.323 2.866 4.774 . 0 0 "[ . 1 . 2 . 3]" 1
16 1 4 PRO HA 1 5 GLY H 2.800 . 3.100 2.648 2.181 3.555 0.455 6 0 "[ . 1 . 2 . 3]" 1
17 1 4 PRO HB3 1 5 GLY H 5.000 . 5.500 4.082 3.235 4.744 . 0 0 "[ . 1 . 2 . 3]" 1
18 1 4 PRO HD2 1 7 ALA MB 3.900 . 6.300 4.365 2.963 5.267 . 0 0 "[ . 1 . 2 . 3]" 1
19 1 4 PRO HD3 1 7 ALA MB 5.000 . 7.500 5.275 4.336 6.188 . 0 0 "[ . 1 . 2 . 3]" 1
20 1 5 GLY H 1 6 ALA H 2.800 . 3.100 2.911 2.342 3.390 0.290 20 0 "[ . 1 . 2 . 3]" 1
21 1 5 GLY H 1 7 ALA H 5.000 . 5.500 4.241 2.974 4.947 . 0 0 "[ . 1 . 2 . 3]" 1
22 1 5 GLY HA2 1 6 ALA H 3.900 . 4.300 3.406 2.822 3.589 . 0 0 "[ . 1 . 2 . 3]" 1
23 1 5 GLY HA2 1 8 TYR H 5.000 . 5.500 3.860 3.115 4.870 . 0 0 "[ . 1 . 2 . 3]" 1
24 1 5 GLY HA2 1 8 TYR HB2 5.000 . 5.500 2.917 1.766 5.060 0.034 17 0 "[ . 1 . 2 . 3]" 1
25 1 5 GLY HA2 1 8 TYR HB3 5.000 . 5.500 3.916 2.475 5.706 0.206 18 0 "[ . 1 . 2 . 3]" 1
26 1 5 GLY HA2 1 9 ALA H 5.000 . 5.500 4.195 3.091 5.684 0.184 9 0 "[ . 1 . 2 . 3]" 1
27 1 5 GLY HA3 1 6 ALA H 2.800 . 3.100 3.046 2.511 3.531 0.431 18 0 "[ . 1 . 2 . 3]" 1
28 1 5 GLY HA3 1 7 ALA H 5.000 . 5.500 4.700 3.857 5.177 . 0 0 "[ . 1 . 2 . 3]" 1
29 1 5 GLY HA3 1 9 ALA H 5.000 . 5.500 4.598 2.698 5.543 0.043 21 0 "[ . 1 . 2 . 3]" 1
30 1 6 ALA H 1 7 ALA H 2.800 . 3.100 2.858 2.411 3.069 . 0 0 "[ . 1 . 2 . 3]" 1
31 1 6 ALA H 1 8 TYR H 5.000 . 5.500 4.209 3.645 4.911 . 0 0 "[ . 1 . 2 . 3]" 1
32 1 6 ALA HA 1 7 ALA H 2.800 . 3.100 3.383 2.793 3.564 0.464 11 0 "[ . 1 . 2 . 3]" 1
33 1 6 ALA HA 1 8 TYR H 5.000 . 5.500 4.291 3.866 5.213 . 0 0 "[ . 1 . 2 . 3]" 1
34 1 6 ALA MB 1 7 ALA H 2.800 . 5.100 2.727 2.171 3.710 . 0 0 "[ . 1 . 2 . 3]" 1
35 1 7 ALA H 1 8 TYR H 2.800 . 3.100 2.727 2.166 3.070 . 0 0 "[ . 1 . 2 . 3]" 1
36 1 7 ALA HA 1 8 TYR H 2.800 . 3.100 3.117 2.637 3.544 0.444 22 0 "[ . 1 . 2 . 3]" 1
37 1 7 ALA HA 1 9 ALA H 5.000 . 5.500 4.562 3.737 5.109 . 0 0 "[ . 1 . 2 . 3]" 1
38 1 7 ALA HA 1 10 LEU H 3.900 . 4.300 3.706 3.141 4.100 . 0 0 "[ . 1 . 2 . 3]" 1
39 1 7 ALA HA 1 10 LEU HB2 2.800 . 3.100 3.059 2.241 3.256 0.156 26 0 "[ . 1 . 2 . 3]" 1
40 1 7 ALA HA 1 10 LEU HB3 2.800 . 3.100 3.119 2.637 3.237 0.137 24 0 "[ . 1 . 2 . 3]" 1
41 1 7 ALA HA 1 11 TYR H 5.000 . 5.500 3.636 2.592 4.209 . 0 0 "[ . 1 . 2 . 3]" 1
42 1 7 ALA MB 1 8 TYR H 2.800 . 5.100 3.458 2.468 3.748 . 0 0 "[ . 1 . 2 . 3]" 1
43 1 7 ALA MB 1 8 TYR HB2 5.000 . 7.500 4.695 4.269 5.177 . 0 0 "[ . 1 . 2 . 3]" 1
44 1 7 ALA MB 1 8 TYR HB3 5.000 . 7.500 5.705 5.227 6.025 . 0 0 "[ . 1 . 2 . 3]" 1
45 1 7 ALA MB 1 11 TYR QD 3.900 . 7.300 2.896 1.887 3.994 . 0 0 "[ . 1 . 2 . 3]" 1
46 1 7 ALA MB 1 11 TYR QE 3.900 . 7.300 2.991 2.118 4.703 . 0 0 "[ . 1 . 2 . 3]" 1
47 1 8 TYR H 1 9 ALA H 2.800 . 3.100 2.351 2.169 2.817 . 0 0 "[ . 1 . 2 . 3]" 1
48 1 8 TYR H 1 10 LEU H 5.000 . 5.500 3.424 2.745 4.293 . 0 0 "[ . 1 . 2 . 3]" 1
49 1 8 TYR HA 1 9 ALA H 2.800 . 3.100 3.545 3.514 3.561 0.461 19 0 "[ . 1 . 2 . 3]" 1
50 1 8 TYR HA 1 11 TYR H 3.900 . 4.300 3.833 3.423 4.204 . 0 0 "[ . 1 . 2 . 3]" 1
51 1 8 TYR HA 1 11 TYR HB2 3.900 . 4.300 3.235 2.774 4.383 0.083 18 0 "[ . 1 . 2 . 3]" 1
52 1 8 TYR HA 1 11 TYR HB3 3.900 . 4.300 4.408 4.275 4.593 0.293 15 0 "[ . 1 . 2 . 3]" 1
53 1 8 TYR HA 1 12 GLY H 5.000 . 5.500 4.212 2.733 5.037 . 0 0 "[ . 1 . 2 . 3]" 1
54 1 8 TYR HB2 1 9 ALA H 2.800 . 3.100 2.847 2.340 3.242 0.142 16 0 "[ . 1 . 2 . 3]" 1
55 1 8 TYR HB2 1 9 ALA MB 5.000 . 7.500 4.280 3.903 4.743 . 0 0 "[ . 1 . 2 . 3]" 1
56 1 8 TYR HB3 1 9 ALA H 3.900 . 4.300 2.798 2.139 3.649 . 0 0 "[ . 1 . 2 . 3]" 1
57 1 8 TYR HB3 1 9 ALA MB 5.000 . 7.500 3.918 3.481 4.626 . 0 0 "[ . 1 . 2 . 3]" 1
58 1 9 ALA HA 1 10 LEU H 2.800 . 3.100 3.474 3.215 3.544 0.444 7 0 "[ . 1 . 2 . 3]" 1
59 1 9 ALA HA 1 12 GLY H 3.900 . 4.300 3.709 3.278 4.476 0.176 18 0 "[ . 1 . 2 . 3]" 1
60 1 9 ALA HA 1 13 VAL H 5.000 . 5.500 4.407 3.639 5.488 . 0 0 "[ . 1 . 2 . 3]" 1
61 1 9 ALA MB 1 10 LEU H 2.800 . 5.100 2.663 2.344 3.434 . 0 0 "[ . 1 . 2 . 3]" 1
62 1 10 LEU HA 1 13 VAL H 5.000 . 5.500 3.822 3.354 4.859 . 0 0 "[ . 1 . 2 . 3]" 1
63 1 10 LEU HA 1 13 VAL HB 5.000 . 5.500 4.467 2.675 5.616 0.116 28 0 "[ . 1 . 2 . 3]" 1
64 1 10 LEU HA 1 13 VAL MG1 2.800 . 5.100 3.776 1.897 4.291 . 0 0 "[ . 1 . 2 . 3]" 1
65 1 10 LEU HA 1 13 VAL MG2 2.800 . 5.100 3.146 2.109 4.433 . 0 0 "[ . 1 . 2 . 3]" 1
66 1 10 LEU HB2 1 11 TYR H 2.800 . 3.100 3.215 3.132 3.325 0.225 27 0 "[ . 1 . 2 . 3]" 1
67 1 10 LEU HB3 1 11 TYR H 2.800 . 3.100 2.433 1.999 2.859 . 0 0 "[ . 1 . 2 . 3]" 1
68 1 10 LEU MD1 1 11 TYR H 5.000 . 7.500 4.320 3.451 4.776 . 0 0 "[ . 1 . 2 . 3]" 1
69 1 10 LEU MD1 1 11 TYR QD 3.900 . 7.300 4.113 3.226 5.260 . 0 0 "[ . 1 . 2 . 3]" 1
70 1 10 LEU MD1 1 11 TYR QE 3.900 . 7.300 4.381 3.476 5.050 . 0 0 "[ . 1 . 2 . 3]" 1
71 1 10 LEU MD2 1 11 TYR H 5.000 . 7.500 3.959 3.297 4.582 . 0 0 "[ . 1 . 2 . 3]" 1
72 1 10 LEU MD2 1 11 TYR QD 5.000 . 8.500 4.113 2.714 5.381 . 0 0 "[ . 1 . 2 . 3]" 1
73 1 10 LEU MD2 1 11 TYR QE 5.000 . 8.500 4.610 3.579 6.022 . 0 0 "[ . 1 . 2 . 3]" 1
74 1 11 TYR H 1 12 GLY H 2.800 . 3.100 2.631 2.401 2.809 . 0 0 "[ . 1 . 2 . 3]" 1
75 1 11 TYR H 1 13 VAL H 5.000 . 5.500 4.297 3.869 4.809 . 0 0 "[ . 1 . 2 . 3]" 1
76 1 11 TYR HA 1 12 GLY H 2.800 . 3.100 3.455 3.244 3.524 0.424 10 0 "[ . 1 . 2 . 3]" 1
77 1 11 TYR HA 1 13 VAL H 5.000 . 5.500 4.280 3.805 4.820 . 0 0 "[ . 1 . 2 . 3]" 1
78 1 11 TYR HA 1 14 TRP H 5.000 . 5.500 3.758 3.259 4.654 . 0 0 "[ . 1 . 2 . 3]" 1
79 1 11 TYR HA 1 14 TRP HB3 5.000 . 5.500 3.612 2.578 5.555 0.055 25 0 "[ . 1 . 2 . 3]" 1
80 1 11 TYR HB2 1 12 GLY H 3.900 . 4.300 3.217 2.632 3.947 . 0 0 "[ . 1 . 2 . 3]" 1
81 1 11 TYR HB3 1 12 GLY H 3.900 . 4.300 3.687 3.311 4.273 . 0 0 "[ . 1 . 2 . 3]" 1
82 1 12 GLY H 1 13 VAL H 2.800 . 3.100 2.456 2.099 2.697 . 0 0 "[ . 1 . 2 . 3]" 1
83 1 12 GLY H 1 14 TRP H 5.000 . 5.500 3.958 3.491 4.486 . 0 0 "[ . 1 . 2 . 3]" 1
84 1 12 GLY QA 1 13 VAL H 2.800 . 4.100 2.840 2.715 2.990 . 0 0 "[ . 1 . 2 . 3]" 1
85 1 12 GLY QA 1 14 TRP H 5.000 . 6.500 3.956 3.564 4.500 . 0 0 "[ . 1 . 2 . 3]" 1
86 1 12 GLY QA 1 16 LEU H 5.000 . 6.500 4.999 4.265 5.792 . 0 0 "[ . 1 . 2 . 3]" 1
87 1 13 VAL H 1 14 TRP H 2.800 . 3.100 2.406 2.023 2.670 . 0 0 "[ . 1 . 2 . 3]" 1
88 1 13 VAL HA 1 14 TRP H 2.800 . 3.100 3.446 3.245 3.550 0.450 17 0 "[ . 1 . 2 . 3]" 1
89 1 13 VAL HA 1 16 LEU H 3.900 . 4.300 3.309 3.057 3.611 . 0 0 "[ . 1 . 2 . 3]" 1
90 1 13 VAL HA 1 16 LEU HB2 3.900 . 4.300 2.299 2.048 2.741 . 0 0 "[ . 1 . 2 . 3]" 1
91 1 13 VAL HA 1 16 LEU HB3 3.900 . 4.300 3.527 3.101 4.026 . 0 0 "[ . 1 . 2 . 3]" 1
92 1 13 VAL HA 1 16 LEU MD2 2.800 . 5.100 3.519 2.663 4.362 . 0 0 "[ . 1 . 2 . 3]" 1
93 1 13 VAL HB 1 14 TRP H 3.900 . 4.300 3.768 2.604 4.394 0.094 22 0 "[ . 1 . 2 . 3]" 1
94 1 13 VAL MG1 1 14 TRP H 2.800 . 5.100 3.713 2.089 4.286 . 0 0 "[ . 1 . 2 . 3]" 1
95 1 13 VAL MG2 1 14 TRP H 2.800 . 5.100 3.223 2.250 4.291 . 0 0 "[ . 1 . 2 . 3]" 1
96 1 14 TRP H 1 15 PRO HD3 3.900 . 4.300 3.115 2.961 3.255 . 0 0 "[ . 1 . 2 . 3]" 1
97 1 14 TRP HB2 1 15 PRO HD3 2.800 . 3.100 3.369 2.829 3.476 0.376 11 0 "[ . 1 . 2 . 3]" 1
98 1 14 TRP HB2 1 18 LEU MD1 5.000 . 7.500 5.144 4.541 6.405 . 0 0 "[ . 1 . 2 . 3]" 1
99 1 14 TRP HB2 1 18 LEU MD2 5.000 . 7.500 5.974 4.997 6.410 . 0 0 "[ . 1 . 2 . 3]" 1
100 1 14 TRP HB3 1 18 LEU MD1 5.000 . 7.500 4.667 3.643 5.826 . 0 0 "[ . 1 . 2 . 3]" 1
101 1 14 TRP HB3 1 18 LEU MD2 5.000 . 7.500 5.259 4.446 6.160 . 0 0 "[ . 1 . 2 . 3]" 1
102 1 14 TRP HD1 1 15 PRO HD3 5.000 . 5.500 3.628 3.088 5.602 0.102 16 0 "[ . 1 . 2 . 3]" 1
103 1 14 TRP HE3 1 17 LEU MD1 5.000 . 7.500 4.100 2.697 5.468 . 0 0 "[ . 1 . 2 . 3]" 1
104 1 14 TRP HE3 1 17 LEU MD2 3.900 . 6.300 4.094 1.813 5.307 . 0 0 "[ . 1 . 2 . 3]" 1
105 1 14 TRP HE3 1 18 LEU MD1 5.000 . 7.500 3.464 2.803 5.369 . 0 0 "[ . 1 . 2 . 3]" 1
106 1 14 TRP HE3 1 18 LEU MD2 3.900 . 6.300 4.675 2.394 5.138 . 0 0 "[ . 1 . 2 . 3]" 1
107 1 14 TRP HH2 1 18 LEU MD1 3.900 . 6.300 3.275 2.613 4.671 . 0 0 "[ . 1 . 2 . 3]" 1
108 1 14 TRP HH2 1 18 LEU MD2 5.000 . 7.500 4.162 3.058 5.026 . 0 0 "[ . 1 . 2 . 3]" 1
109 1 14 TRP HZ2 1 18 LEU MD1 2.800 . 5.100 3.372 2.926 4.386 . 0 0 "[ . 1 . 2 . 3]" 1
110 1 14 TRP HZ2 1 18 LEU MD2 3.900 . 6.300 3.659 2.657 5.334 . 0 0 "[ . 1 . 2 . 3]" 1
111 1 14 TRP HZ3 1 17 LEU MD1 3.900 . 6.300 4.242 2.330 5.279 . 0 0 "[ . 1 . 2 . 3]" 1
112 1 14 TRP HZ3 1 17 LEU MD2 3.900 . 6.300 3.950 2.095 5.327 . 0 0 "[ . 1 . 2 . 3]" 1
113 1 14 TRP HZ3 1 18 LEU MD1 3.900 . 6.300 3.372 1.712 5.163 0.088 16 0 "[ . 1 . 2 . 3]" 1
114 1 14 TRP HZ3 1 18 LEU MD2 3.900 . 6.300 4.615 1.708 5.235 0.092 13 0 "[ . 1 . 2 . 3]" 1
115 1 15 PRO HA 1 18 LEU H 3.900 . 4.300 3.328 3.181 3.866 . 0 0 "[ . 1 . 2 . 3]" 1
116 1 15 PRO HA 1 18 LEU HB3 2.800 . 3.100 3.246 3.100 3.421 0.321 16 0 "[ . 1 . 2 . 3]" 1
117 1 15 PRO HB3 1 16 LEU H 5.000 . 5.500 4.272 4.165 4.418 . 0 0 "[ . 1 . 2 . 3]" 1
118 1 15 PRO HD2 1 16 LEU H 3.900 . 4.300 2.684 2.493 2.843 . 0 0 "[ . 1 . 2 . 3]" 1
119 1 15 PRO HD3 1 16 LEU H 5.000 . 5.500 3.899 3.798 4.001 . 0 0 "[ . 1 . 2 . 3]" 1
120 1 15 PRO HG2 1 16 LEU H 3.900 . 4.300 2.626 2.406 2.994 . 0 0 "[ . 1 . 2 . 3]" 1
121 1 15 PRO HG3 1 16 LEU H 3.900 . 4.300 4.076 3.912 4.325 0.025 13 0 "[ . 1 . 2 . 3]" 1
122 1 16 LEU H 1 17 LEU H 2.800 . 3.100 2.633 2.513 2.755 . 0 0 "[ . 1 . 2 . 3]" 1
123 1 16 LEU H 1 18 LEU H 5.000 . 5.500 3.873 3.651 4.091 . 0 0 "[ . 1 . 2 . 3]" 1
124 1 16 LEU HA 1 17 LEU H 2.800 . 3.100 3.546 3.521 3.594 0.494 13 0 "[ . 1 . 2 . 3]" 1
125 1 16 LEU HA 1 19 LEU H 2.800 . 3.100 3.321 3.247 3.457 0.357 14 0 "[ . 1 . 2 . 3]" 1
126 1 16 LEU HA 1 19 LEU HB2 2.800 . 3.100 2.551 2.227 3.111 0.011 4 0 "[ . 1 . 2 . 3]" 1
127 1 16 LEU HA 1 19 LEU HB3 2.800 . 3.100 3.228 3.124 3.338 0.238 17 0 "[ . 1 . 2 . 3]" 1
128 1 16 LEU HA 1 20 LEU H 5.000 . 5.500 3.980 3.891 4.169 . 0 0 "[ . 1 . 2 . 3]" 1
129 1 16 LEU HB2 1 17 LEU H 2.800 . 3.100 2.876 2.494 3.255 0.155 23 0 "[ . 1 . 2 . 3]" 1
130 1 16 LEU HB3 1 17 LEU H 2.800 . 3.100 2.973 2.512 3.198 0.098 21 0 "[ . 1 . 2 . 3]" 1
131 1 17 LEU H 1 18 LEU H 2.800 . 3.100 2.551 2.491 2.685 . 0 0 "[ . 1 . 2 . 3]" 1
132 1 17 LEU H 1 19 LEU H 5.000 . 5.500 3.989 3.874 4.213 . 0 0 "[ . 1 . 2 . 3]" 1
133 1 17 LEU HA 1 18 LEU H 2.800 . 3.100 3.517 3.459 3.538 0.438 28 0 "[ . 1 . 2 . 3]" 1
134 1 17 LEU HA 1 19 LEU H 5.000 . 5.500 4.337 4.190 4.418 . 0 0 "[ . 1 . 2 . 3]" 1
135 1 17 LEU HA 1 20 LEU H 2.800 . 3.100 3.245 3.155 3.346 0.246 22 0 "[ . 1 . 2 . 3]" 1
136 1 17 LEU HA 1 20 LEU HB2 2.800 . 3.100 2.170 1.989 2.609 . 0 0 "[ . 1 . 2 . 3]" 1
137 1 17 LEU HA 1 20 LEU HB3 2.800 . 3.100 3.244 3.104 3.354 0.254 28 0 "[ . 1 . 2 . 3]" 1
138 1 17 LEU HA 1 20 LEU HG 3.900 . 4.300 4.038 3.666 4.331 0.031 29 0 "[ . 1 . 2 . 3]" 1
139 1 17 LEU HA 1 21 LEU H 5.000 . 5.500 3.899 3.737 4.186 . 0 0 "[ . 1 . 2 . 3]" 1
140 1 17 LEU HB2 1 18 LEU H 3.900 . 4.300 3.378 2.659 4.274 . 0 0 "[ . 1 . 2 . 3]" 1
141 1 17 LEU HB3 1 18 LEU H 3.900 . 4.300 3.001 2.226 4.005 . 0 0 "[ . 1 . 2 . 3]" 1
142 1 18 LEU H 1 19 LEU H 2.800 . 3.100 2.590 2.459 2.701 . 0 0 "[ . 1 . 2 . 3]" 1
143 1 18 LEU H 1 20 LEU H 5.000 . 5.500 3.939 3.732 4.052 . 0 0 "[ . 1 . 2 . 3]" 1
144 1 18 LEU HA 1 19 LEU H 3.900 . 4.300 3.567 3.554 3.584 . 0 0 "[ . 1 . 2 . 3]" 1
145 1 18 LEU HA 1 20 LEU H 5.000 . 5.500 4.450 4.206 4.655 . 0 0 "[ . 1 . 2 . 3]" 1
146 1 18 LEU HA 1 21 LEU H 3.900 . 4.300 3.462 3.344 3.608 . 0 0 "[ . 1 . 2 . 3]" 1
147 1 18 LEU HA 1 21 LEU HB2 2.800 . 3.100 3.048 2.738 3.194 0.094 26 0 "[ . 1 . 2 . 3]" 1
148 1 18 LEU HA 1 21 LEU HB3 2.800 . 3.100 2.994 2.536 3.216 0.116 23 0 "[ . 1 . 2 . 3]" 1
149 1 18 LEU HB2 1 19 LEU H 2.800 . 3.100 2.851 2.496 3.234 0.134 13 0 "[ . 1 . 2 . 3]" 1
150 1 18 LEU HB3 1 19 LEU H 2.800 . 3.100 3.082 2.853 3.302 0.202 16 0 "[ . 1 . 2 . 3]" 1
151 1 18 LEU MD2 1 19 LEU H 5.000 . 7.500 4.632 4.175 4.771 . 0 0 "[ . 1 . 2 . 3]" 1
152 1 18 LEU HG 1 19 LEU H 5.000 . 5.500 4.851 4.517 5.027 . 0 0 "[ . 1 . 2 . 3]" 1
153 1 19 LEU H 1 20 LEU H 2.800 . 3.100 2.545 2.459 2.620 . 0 0 "[ . 1 . 2 . 3]" 1
154 1 19 LEU H 1 21 LEU H 5.000 . 5.500 4.051 3.929 4.141 . 0 0 "[ . 1 . 2 . 3]" 1
155 1 19 LEU HA 1 20 LEU H 2.800 . 3.100 3.522 3.499 3.538 0.438 3 0 "[ . 1 . 2 . 3]" 1
156 1 19 LEU HA 1 21 LEU H 5.000 . 5.500 4.460 4.279 4.677 . 0 0 "[ . 1 . 2 . 3]" 1
157 1 19 LEU HA 1 22 ALA H 3.900 . 4.300 3.637 3.387 3.808 . 0 0 "[ . 1 . 2 . 3]" 1
158 1 19 LEU HA 1 22 ALA MB 2.800 . 5.100 3.365 2.564 4.018 . 0 0 "[ . 1 . 2 . 3]" 1
159 1 19 LEU HA 1 23 LEU H 5.000 . 5.500 5.346 4.836 5.623 0.123 29 0 "[ . 1 . 2 . 3]" 1
160 1 19 LEU HB2 1 20 LEU H 2.800 . 3.100 3.198 2.979 3.424 0.324 14 0 "[ . 1 . 2 . 3]" 1
161 1 19 LEU HB3 1 20 LEU H 2.800 . 3.100 2.743 2.346 3.147 0.047 26 0 "[ . 1 . 2 . 3]" 1
162 1 19 LEU MD1 1 20 LEU H 5.000 . 7.500 4.534 3.703 4.755 . 0 0 "[ . 1 . 2 . 3]" 1
163 1 20 LEU H 1 22 ALA H 5.000 . 5.500 4.160 3.896 4.490 . 0 0 "[ . 1 . 2 . 3]" 1
164 1 20 LEU HA 1 21 LEU H 3.900 . 4.300 3.573 3.556 3.588 . 0 0 "[ . 1 . 2 . 3]" 1
165 1 20 LEU HA 1 22 ALA H 5.000 . 5.500 4.335 4.019 4.686 . 0 0 "[ . 1 . 2 . 3]" 1
166 1 20 LEU HA 1 23 LEU H 3.900 . 4.300 3.794 3.456 4.242 . 0 0 "[ . 1 . 2 . 3]" 1
167 1 20 LEU HA 1 23 LEU HB2 2.800 . 3.100 2.854 2.042 3.281 0.181 28 0 "[ . 1 . 2 . 3]" 1
168 1 20 LEU HA 1 23 LEU HB3 2.800 . 3.100 2.695 1.893 3.230 0.130 1 0 "[ . 1 . 2 . 3]" 1
169 1 20 LEU HA 1 23 LEU MD1 3.900 . 6.300 4.052 2.366 5.091 . 0 0 "[ . 1 . 2 . 3]" 1
170 1 20 LEU HB2 1 21 LEU H 2.800 . 3.100 3.005 2.785 3.245 0.145 3 0 "[ . 1 . 2 . 3]" 1
171 1 20 LEU HB3 1 21 LEU H 2.800 . 3.100 2.994 2.521 3.189 0.089 4 0 "[ . 1 . 2 . 3]" 1
172 1 20 LEU MD2 1 21 LEU H 3.900 . 6.300 4.482 4.228 4.597 . 0 0 "[ . 1 . 2 . 3]" 1
173 1 21 LEU H 1 22 ALA H 2.800 . 3.100 2.703 2.610 2.802 . 0 0 "[ . 1 . 2 . 3]" 1
174 1 21 LEU H 1 23 LEU H 5.000 . 5.500 4.366 3.967 4.729 . 0 0 "[ . 1 . 2 . 3]" 1
175 1 21 LEU HA 1 22 ALA H 2.800 . 3.100 3.525 3.492 3.550 0.450 4 0 "[ . 1 . 2 . 3]" 1
176 1 21 LEU HA 1 23 LEU H 5.000 . 5.500 4.027 3.682 4.584 . 0 0 "[ . 1 . 2 . 3]" 1
177 1 21 LEU HB3 1 22 ALA H 2.800 . 3.100 2.595 2.268 2.992 . 0 0 "[ . 1 . 2 . 3]" 1
178 1 21 LEU QD 1 22 ALA H 2.800 . 5.500 3.539 3.056 4.196 . 0 0 "[ . 1 . 2 . 3]" 1
179 1 22 ALA H 1 23 LEU H 2.800 . 3.100 2.897 2.583 3.164 0.064 29 0 "[ . 1 . 2 . 3]" 1
180 1 22 ALA HA 1 23 LEU H 2.800 . 3.100 2.947 2.707 3.358 0.258 14 0 "[ . 1 . 2 . 3]" 1
181 1 22 ALA MB 1 23 LEU H 2.800 . 5.100 3.629 3.235 3.730 . 0 0 "[ . 1 . 2 . 3]" 1
182 1 23 LEU H 1 24 PRO HD2 5.000 . 5.500 4.783 3.398 5.307 . 0 0 "[ . 1 . 2 . 3]" 1
183 1 23 LEU H 1 24 PRO HD3 3.900 . 4.300 4.031 2.352 4.662 0.362 22 0 "[ . 1 . 2 . 3]" 1
184 1 23 LEU HA 1 24 PRO HD2 2.800 . 3.100 2.518 2.019 2.804 . 0 0 "[ . 1 . 2 . 3]" 1
185 1 23 LEU HA 1 24 PRO HD3 2.800 . 3.100 2.161 1.771 3.259 0.159 27 0 "[ . 1 . 2 . 3]" 1
186 1 23 LEU HB2 1 24 PRO HD2 3.900 . 4.300 3.876 2.647 4.677 0.377 27 0 "[ . 1 . 2 . 3]" 1
187 1 23 LEU HB2 1 24 PRO HD3 3.900 . 4.300 4.064 3.283 4.646 0.346 5 0 "[ . 1 . 2 . 3]" 1
188 1 23 LEU HB3 1 24 PRO HD2 3.900 . 4.300 4.297 2.897 4.744 0.444 27 0 "[ . 1 . 2 . 3]" 1
189 1 23 LEU HB3 1 24 PRO HD3 3.900 . 4.300 4.407 3.638 4.789 0.489 5 0 "[ . 1 . 2 . 3]" 1
190 1 23 LEU MD1 1 24 PRO HD2 3.900 . 6.300 3.271 1.826 4.733 . 0 0 "[ . 1 . 2 . 3]" 1
191 1 23 LEU MD1 1 24 PRO HD3 3.900 . 6.300 4.055 2.155 5.287 . 0 0 "[ . 1 . 2 . 3]" 1
192 1 23 LEU MD2 1 24 PRO HD2 3.900 . 6.300 4.071 1.870 5.273 . 0 0 "[ . 1 . 2 . 3]" 1
193 1 23 LEU MD2 1 24 PRO HD3 3.900 . 6.300 4.619 2.570 5.442 . 0 0 "[ . 1 . 2 . 3]" 1
194 1 24 PRO HA 1 25 PRO HD2 5.000 . 5.500 2.646 2.095 4.137 . 0 0 "[ . 1 . 2 . 3]" 1
195 1 24 PRO HA 1 25 PRO HD3 5.000 . 5.500 2.641 2.041 4.255 . 0 0 "[ . 1 . 2 . 3]" 1
196 1 24 PRO HB3 1 25 PRO HD2 3.900 . 4.300 3.564 2.768 4.494 0.194 5 0 "[ . 1 . 2 . 3]" 1
197 1 24 PRO HB3 1 25 PRO HD3 5.000 . 5.500 4.196 3.636 4.715 . 0 0 "[ . 1 . 2 . 3]" 1
198 1 25 PRO HA 1 26 ARG H 2.800 . 3.100 2.534 2.248 3.560 0.460 3 0 "[ . 1 . 2 . 3]" 1
199 1 25 PRO HA 1 27 ALA H 5.000 . 5.500 4.483 3.376 5.377 . 0 0 "[ . 1 . 2 . 3]" 1
200 1 25 PRO HB2 1 26 ARG H 2.800 . 3.100 2.663 2.069 3.198 0.098 28 0 "[ . 1 . 2 . 3]" 1
201 1 25 PRO HB3 1 26 ARG H 3.900 . 4.300 3.558 3.286 4.029 . 0 0 "[ . 1 . 2 . 3]" 1
202 1 25 PRO HD2 1 26 ARG H 5.000 . 5.500 5.315 2.640 5.625 0.125 23 0 "[ . 1 . 2 . 3]" 1
203 1 25 PRO HD3 1 26 ARG H 5.000 . 5.500 5.462 3.863 5.671 0.171 28 0 "[ . 1 . 2 . 3]" 1
204 1 25 PRO QG 1 26 ARG H 5.000 . 6.500 4.034 2.010 4.535 . 0 0 "[ . 1 . 2 . 3]" 1
205 1 26 ARG H 1 27 ALA H 2.800 . 3.100 2.571 2.072 3.320 0.220 16 0 "[ . 1 . 2 . 3]" 1
206 1 26 ARG HB2 1 27 ALA H 3.900 . 4.300 3.561 2.258 4.459 0.159 10 0 "[ . 1 . 2 . 3]" 1
207 1 26 ARG HB3 1 27 ALA H 3.900 . 4.300 3.349 1.976 4.422 0.122 16 0 "[ . 1 . 2 . 3]" 1
208 1 26 ARG QG 1 27 ALA H 3.900 . 5.300 3.943 1.887 4.682 . 0 0 "[ . 1 . 2 . 3]" 1
209 1 27 ALA H 1 28 TYR H 2.800 . 3.100 2.865 2.080 3.313 0.213 25 0 "[ . 1 . 2 . 3]" 1
210 1 27 ALA HA 1 28 TYR H 2.800 . 3.100 2.759 2.284 3.561 0.461 14 0 "[ . 1 . 2 . 3]" 1
211 1 27 ALA MB 1 28 TYR H 2.800 . 5.100 3.634 2.116 3.749 . 0 0 "[ . 1 . 2 . 3]" 1
212 1 27 ALA MB 1 28 TYR QD 3.900 . 7.300 4.201 2.268 5.180 . 0 0 "[ . 1 . 2 . 3]" 1
213 1 27 ALA MB 1 28 TYR QE 5.000 . 8.500 5.545 3.439 6.471 . 0 0 "[ . 1 . 2 . 3]" 1
214 1 28 TYR H 1 29 ALA H 2.800 . 3.100 2.442 1.984 3.532 0.432 1 0 "[ . 1 . 2 . 3]" 1
215 1 28 TYR HA 1 29 ALA H 3.900 . 4.300 3.480 2.430 3.611 . 0 0 "[ . 1 . 2 . 3]" 1
216 1 28 TYR HB2 1 29 ALA H 5.000 . 5.500 3.754 2.528 4.660 . 0 0 "[ . 1 . 2 . 3]" 1
217 1 28 TYR HB3 1 29 ALA H 3.900 . 4.300 3.611 2.118 4.365 0.065 6 0 "[ . 1 . 2 . 3]" 1
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