NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
636063 |
6nhy   |
30554 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6nhy
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 327
_Distance_constraint_stats_list.Viol_count 2092
_Distance_constraint_stats_list.Viol_total 5567.896
_Distance_constraint_stats_list.Viol_max 0.782
_Distance_constraint_stats_list.Viol_rms 0.1274
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0757
_Distance_constraint_stats_list.Viol_average_violations_only 0.1774
_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 4 SER 0.852 0.317 1 0 "[ . 1 .]"
1 5 LEU 10.782 0.549 9 3 "[*- . +1 .]"
1 6 SER 11.947 0.575 9 1 "[ . +1 .]"
1 7 GLY 6.523 0.510 13 1 "[ . 1 + .]"
1 8 ILE 8.130 0.500 2 1 "[ + . 1 .]"
1 9 ILE 13.272 0.549 9 2 "[- . +1 .]"
1 10 ILE 6.687 0.575 9 2 "[ . +1 - .]"
1 11 TYR 10.482 0.533 2 1 "[ + . 1 .]"
1 12 VAL 11.877 0.490 3 0 "[ . 1 .]"
1 13 THR 17.000 0.616 3 3 "[ -+ . 1 * .]"
1 14 VAL 9.852 0.541 15 2 "[ - . 1 +]"
1 15 ALA 12.553 0.520 7 2 "[ .-+ 1 .]"
1 16 ALA 14.775 0.626 3 4 "[ -+ * 1 * .]"
1 17 VAL 9.623 0.482 12 0 "[ . 1 .]"
1 18 VAL 16.511 0.520 7 2 "[ .-+ 1 .]"
1 19 LEU 10.134 0.626 3 2 "[ + - 1 .]"
1 20 ILE 10.055 0.482 12 0 "[ . 1 .]"
1 21 VAL 12.368 0.571 6 2 "[ -.+ 1 .]"
1 22 ALA 8.603 0.527 13 2 "[ . - 1 + .]"
1 23 VAL 6.928 0.312 13 0 "[ . 1 .]"
1 24 PHE 8.895 0.571 6 2 "[ -.+ 1 .]"
1 25 VAL 6.691 0.527 13 2 "[ . - 1 + .]"
1 26 CYS 2.136 0.336 6 0 "[ . 1 .]"
1 27 LYS 8.859 0.737 4 2 "[ +. -1 .]"
1 28 SER 2.044 0.146 6 0 "[ . 1 .]"
1 29 LEU 1.470 0.336 6 0 "[ . 1 .]"
1 30 LEU 0.004 0.004 9 0 "[ . 1 .]"
1 31 TRP 5.942 0.737 4 2 "[ +. -1 .]"
1 32 LYS 0.666 0.271 4 0 "[ . 1 .]"
1 33 LYS 0.666 0.271 4 0 "[ . 1 .]"
2 4 SER 1.587 0.482 1 0 "[ . 1 .]"
2 5 LEU 11.808 0.488 15 0 "[ . 1 .]"
2 6 SER 12.883 0.590 12 2 "[ . 1 + -]"
2 7 GLY 6.490 0.567 10 2 "[ - . + .]"
2 8 ILE 9.583 0.446 9 0 "[ . 1 .]"
2 9 ILE 13.139 0.572 15 1 "[ . 1 +]"
2 10 ILE 7.611 0.590 12 3 "[ - . * + .]"
2 11 TYR 10.228 0.530 5 1 "[ + 1 .]"
2 12 VAL 13.210 0.541 15 1 "[ . 1 +]"
2 13 THR 15.745 0.552 9 1 "[ . +1 .]"
2 14 VAL 10.730 0.530 5 1 "[ + 1 .]"
2 15 ALA 12.399 0.570 10 4 "[ * .- +* .]"
2 16 ALA 13.905 0.552 9 1 "[ . +1 .]"
2 17 VAL 11.860 0.516 8 1 "[ . + 1 .]"
2 18 VAL 12.469 0.570 10 4 "[ * .- +* .]"
2 19 LEU 9.881 0.497 11 0 "[ . 1 .]"
2 20 ILE 9.013 0.516 8 1 "[ . + 1 .]"
2 21 VAL 11.563 0.507 13 1 "[ . 1 + .]"
2 22 ALA 7.919 0.514 10 1 "[ . + .]"
2 23 VAL 7.703 0.356 14 0 "[ . 1 .]"
2 24 PHE 7.830 0.499 11 0 "[ . 1 .]"
2 25 VAL 9.709 0.514 10 2 "[ . + - .]"
2 26 CYS 3.064 0.356 14 0 "[ . 1 .]"
2 27 LYS 10.103 0.725 8 3 "[ * . + 1 - .]"
2 28 SER 2.269 0.379 14 0 "[ . 1 .]"
2 29 LEU 0.962 0.123 2 0 "[ . 1 .]"
2 30 LEU 0.000 0.000 . 0 "[ . 1 .]"
2 31 TRP 7.989 0.725 8 3 "[ * . + 1 - .]"
2 32 LYS 0.306 0.137 12 0 "[ . 1 .]"
2 33 LYS 0.306 0.137 12 0 "[ . 1 .]"
3 4 SER 0.474 0.174 2 0 "[ . 1 .]"
3 5 LEU 9.287 0.536 12 1 "[ . 1 + .]"
3 6 SER 11.684 0.488 7 0 "[ . 1 .]"
3 7 GLY 6.456 0.633 11 2 "[ . -+ .]"
3 8 ILE 8.687 0.571 12 1 "[ . 1 + .]"
3 9 ILE 10.198 0.488 7 0 "[ . 1 .]"
3 10 ILE 7.252 0.633 11 2 "[ . -+ .]"
3 11 TYR 10.711 0.571 12 2 "[ . 1 +- .]"
3 12 VAL 13.595 0.439 1 0 "[ . 1 .]"
3 13 THR 16.874 0.480 15 0 "[ . 1 .]"
3 14 VAL 10.261 0.501 13 1 "[ . 1 + .]"
3 15 ALA 13.571 0.641 8 2 "[ . + 1 - .]"
3 16 ALA 14.436 0.583 8 2 "[ . + 1 - .]"
3 17 VAL 9.768 0.462 14 0 "[ . 1 .]"
3 18 VAL 14.708 0.641 8 2 "[ . + 1 - .]"
3 19 LEU 9.354 0.583 8 2 "[ . + 1 - .]"
3 20 ILE 7.407 0.462 14 0 "[ . 1 .]"
3 21 VAL 12.907 0.526 15 2 "[ . 1 -+]"
3 22 ALA 7.439 0.534 3 2 "[ + . 1- .]"
3 23 VAL 7.564 0.349 6 0 "[ . 1 .]"
3 24 PHE 7.707 0.526 15 2 "[ . 1 -+]"
3 25 VAL 7.607 0.534 3 2 "[ + . 1- .]"
3 26 CYS 2.143 0.349 6 0 "[ . 1 .]"
3 27 LYS 10.122 0.782 7 5 "[* * + -1* .]"
3 28 SER 2.172 0.289 8 0 "[ . 1 .]"
3 29 LEU 0.625 0.189 2 0 "[ . 1 .]"
3 30 LEU 0.037 0.033 10 0 "[ . 1 .]"
3 31 TRP 8.471 0.782 7 5 "[* * + -1* .]"
3 32 LYS 0.427 0.260 3 0 "[ . 1 .]"
3 33 LYS 0.427 0.260 3 0 "[ . 1 .]"
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 4 SER HA 1 5 LEU H 2.000 . 2.500 2.481 2.229 2.817 0.317 1 0 "[ . 1 .]" 1
2 1 5 LEU H 1 5 LEU HA 2.500 . 3.000 2.804 2.275 3.004 0.004 5 0 "[ . 1 .]" 1
3 1 5 LEU H 1 6 SER H 2.500 . 3.000 2.355 1.685 2.968 0.315 4 0 "[ . 1 .]" 1
4 1 5 LEU HA 1 6 SER H 2.700 2.200 3.200 3.340 3.033 3.544 0.344 12 0 "[ . 1 .]" 1
5 1 5 LEU HA 1 8 ILE H 2.800 2.300 3.300 3.454 3.148 3.800 0.500 2 1 "[ + . 1 .]" 1
6 1 5 LEU HA 1 8 ILE MG 3.000 . 4.000 3.483 2.431 4.387 0.387 9 0 "[ . 1 .]" 1
7 1 5 LEU MD2 1 9 ILE H 4.000 3.000 5.000 5.036 4.290 5.549 0.549 9 2 "[- . +1 .]" 1
8 1 6 SER H 1 6 SER HA 2.500 . 3.000 2.897 2.843 2.930 . 0 0 "[ . 1 .]" 1
9 1 6 SER H 1 7 GLY H 2.500 . 3.000 2.587 2.434 2.805 . 0 0 "[ . 1 .]" 1
10 1 6 SER HA 1 7 GLY H 2.800 2.300 3.300 3.492 3.421 3.542 0.242 11 0 "[ . 1 .]" 1
11 1 6 SER HA 1 9 ILE H 3.200 2.700 3.700 3.991 3.818 4.136 0.436 6 0 "[ . 1 .]" 1
12 1 6 SER QB 1 10 ILE MD 3.000 . 4.000 3.975 3.243 4.575 0.575 9 1 "[ . +1 .]" 1
13 1 7 GLY H 1 8 ILE H 2.500 . 3.000 2.679 2.477 3.030 0.030 10 0 "[ . 1 .]" 1
14 1 7 GLY QA 1 10 ILE H 3.000 2.500 3.500 3.741 3.520 4.010 0.510 13 1 "[ . 1 + .]" 1
15 1 8 ILE H 1 8 ILE HA 2.500 . 3.000 2.874 2.849 2.895 . 0 0 "[ . 1 .]" 1
16 1 8 ILE HA 1 9 ILE H 3.000 2.500 3.500 3.604 3.541 3.655 0.155 14 0 "[ . 1 .]" 1
17 1 8 ILE HA 1 11 TYR H 3.000 2.500 3.500 3.507 3.320 3.680 0.180 7 0 "[ . 1 .]" 1
18 1 8 ILE HA 1 12 VAL H 4.000 3.500 4.500 4.297 3.846 4.760 0.260 15 0 "[ . 1 .]" 1
19 1 8 ILE MD 1 11 TYR QD 3.500 2.500 4.500 4.088 2.896 4.954 0.454 4 0 "[ . 1 .]" 1
20 1 8 ILE MG 1 12 VAL H 4.400 3.400 5.400 4.813 3.974 5.534 0.134 13 0 "[ . 1 .]" 1
21 1 9 ILE H 1 9 ILE HA 2.500 . 3.000 2.896 2.864 2.946 . 0 0 "[ . 1 .]" 1
22 1 9 ILE H 1 10 ILE H 2.500 . 3.000 2.776 2.620 2.952 . 0 0 "[ . 1 .]" 1
23 1 9 ILE HA 1 12 VAL H 3.000 2.500 3.500 3.810 3.533 3.990 0.490 3 0 "[ . 1 .]" 1
24 1 10 ILE H 1 10 ILE HA 2.500 . 3.000 2.939 2.919 2.953 . 0 0 "[ . 1 .]" 1
25 1 10 ILE HA 1 11 TYR H 3.000 2.500 3.500 3.555 3.531 3.581 0.081 15 0 "[ . 1 .]" 1
26 1 10 ILE MG 1 13 THR HG1 3.500 2.500 4.500 4.280 3.757 4.590 0.090 4 0 "[ . 1 .]" 1
27 1 10 ILE MG 1 14 VAL HB 4.000 3.000 5.000 4.818 4.299 5.333 0.333 5 0 "[ . 1 .]" 1
28 1 11 TYR H 1 11 TYR HA 2.500 . 3.000 2.855 2.819 2.878 . 0 0 "[ . 1 .]" 1
29 1 11 TYR H 1 12 VAL H 2.500 . 3.000 2.973 2.788 3.062 0.062 3 0 "[ . 1 .]" 1
30 1 11 TYR HA 1 12 VAL H 3.000 2.500 3.500 3.642 3.582 3.667 0.167 11 0 "[ . 1 .]" 1
31 1 11 TYR HA 1 14 VAL H 3.000 2.500 3.500 3.758 3.517 4.033 0.533 2 1 "[ + . 1 .]" 1
32 1 11 TYR HA 1 15 ALA H 3.500 3.000 4.000 4.085 3.901 4.228 0.228 14 0 "[ . 1 .]" 1
33 1 12 VAL H 1 12 VAL HA 2.500 . 3.000 2.860 2.836 2.876 . 0 0 "[ . 1 .]" 1
34 1 12 VAL H 1 13 THR H 2.500 . 3.000 2.891 2.754 3.043 0.043 13 0 "[ . 1 .]" 1
35 1 12 VAL HA 1 15 ALA H 3.000 2.500 3.500 3.680 3.519 3.805 0.305 15 0 "[ . 1 .]" 1
36 1 12 VAL HA 3 17 VAL MG2 3.500 2.500 4.500 4.203 3.577 4.564 0.064 10 0 "[ . 1 .]" 1
37 1 12 VAL MG2 3 14 VAL H 3.500 2.500 4.500 4.601 4.477 4.941 0.441 15 0 "[ . 1 .]" 1
38 1 13 THR H 1 13 THR HA 2.500 . 3.000 2.890 2.859 2.922 . 0 0 "[ . 1 .]" 1
39 1 13 THR H 1 14 VAL H 2.500 . 3.000 2.769 2.596 2.901 . 0 0 "[ . 1 .]" 1
40 1 13 THR H 3 13 THR HB 3.000 . 4.000 4.292 3.788 4.404 0.404 8 0 "[ . 1 .]" 1
41 1 13 THR HA 1 14 VAL H 3.000 2.500 3.500 3.600 3.558 3.638 0.138 12 0 "[ . 1 .]" 1
42 1 13 THR HA 1 16 ALA H 3.000 2.500 3.500 3.953 3.864 4.116 0.616 3 3 "[ -+ . 1 * .]" 1
43 1 13 THR HB 2 13 THR H 3.000 . 4.000 4.217 3.643 4.396 0.396 8 0 "[ . 1 .]" 1
44 1 14 VAL H 1 14 VAL HA 2.500 . 3.000 2.927 2.905 2.950 . 0 0 "[ . 1 .]" 1
45 1 14 VAL H 1 15 ALA H 2.500 . 3.000 2.584 2.525 2.655 . 0 0 "[ . 1 .]" 1
46 1 14 VAL H 2 12 VAL MG2 3.500 2.500 4.500 4.634 4.367 5.041 0.541 15 1 "[ . 1 +]" 1
47 1 14 VAL HA 1 15 ALA H 3.300 2.800 3.800 3.572 3.548 3.618 . 0 0 "[ . 1 .]" 1
48 1 14 VAL HA 1 17 VAL H 3.000 2.500 3.500 3.606 3.491 3.733 0.233 15 0 "[ . 1 .]" 1
49 1 15 ALA H 1 15 ALA HA 2.500 . 3.000 2.859 2.824 2.881 . 0 0 "[ . 1 .]" 1
50 1 15 ALA H 1 16 ALA H 2.500 . 3.000 2.792 2.706 2.912 . 0 0 "[ . 1 .]" 1
51 1 15 ALA HA 1 18 VAL H 3.000 2.500 3.500 3.816 3.557 4.020 0.520 7 2 "[ .-+ 1 .]" 1
52 1 15 ALA HA 1 18 VAL MG1 3.000 2.500 3.500 3.491 2.357 3.859 0.359 1 0 "[ . 1 .]" 1
53 1 16 ALA H 1 16 ALA HA 2.500 . 3.000 2.910 2.879 2.943 . 0 0 "[ . 1 .]" 1
54 1 16 ALA H 1 17 VAL H 2.500 . 3.000 2.705 2.621 2.799 . 0 0 "[ . 1 .]" 1
55 1 16 ALA H 3 17 VAL MG2 3.000 . 4.000 3.983 3.104 4.304 0.304 13 0 "[ . 1 .]" 1
56 1 16 ALA HA 1 17 VAL H 3.000 2.500 3.500 3.579 3.544 3.603 0.103 11 0 "[ . 1 .]" 1
57 1 16 ALA HA 1 19 LEU H 3.000 2.500 3.500 3.878 3.691 4.126 0.626 3 2 "[ + - 1 .]" 1
58 1 16 ALA HA 3 17 VAL MG2 3.500 2.500 4.500 3.201 2.627 3.710 . 0 0 "[ . 1 .]" 1
59 1 17 VAL H 1 17 VAL HA 2.500 . 3.000 2.908 2.882 2.932 . 0 0 "[ . 1 .]" 1
60 1 17 VAL H 1 18 VAL H 2.500 . 3.000 2.764 2.581 2.884 . 0 0 "[ . 1 .]" 1
61 1 17 VAL HA 1 20 ILE H 3.000 2.500 3.500 3.869 3.734 3.982 0.482 12 0 "[ . 1 .]" 1
62 1 17 VAL MG2 2 12 VAL HA 3.500 2.500 4.500 4.115 3.839 4.511 0.011 13 0 "[ . 1 .]" 1
63 1 17 VAL MG2 2 16 ALA H 3.000 . 4.000 4.041 3.487 4.260 0.260 3 0 "[ . 1 .]" 1
64 1 17 VAL MG2 2 16 ALA HA 3.500 2.500 4.500 3.244 2.636 3.730 . 0 0 "[ . 1 .]" 1
65 1 18 VAL H 1 18 VAL HA 2.500 . 3.000 2.903 2.885 2.916 . 0 0 "[ . 1 .]" 1
66 1 18 VAL HA 1 19 LEU H 3.000 2.500 3.500 3.552 3.508 3.598 0.098 5 0 "[ . 1 .]" 1
67 1 18 VAL HA 1 21 VAL H 3.200 2.700 3.700 3.909 3.425 4.105 0.405 6 0 "[ . 1 .]" 1
68 1 18 VAL HA 1 21 VAL MG1 3.000 . 4.000 4.024 2.281 4.287 0.287 13 0 "[ . 1 .]" 1
69 1 18 VAL HA 1 22 ALA H 3.500 3.000 4.000 4.103 3.880 4.195 0.195 12 0 "[ . 1 .]" 1
70 1 19 LEU H 1 19 LEU HA 2.500 . 3.000 2.863 2.820 2.902 . 0 0 "[ . 1 .]" 1
71 1 19 LEU HA 1 20 ILE H 3.000 2.500 3.500 3.608 3.579 3.646 0.146 6 0 "[ . 1 .]" 1
72 1 19 LEU HA 1 23 VAL MG1 3.500 2.500 4.500 4.614 4.139 4.774 0.274 2 0 "[ . 1 .]" 1
73 1 19 LEU HG 3 20 ILE MD 3.500 2.500 4.500 3.495 2.727 4.393 . 0 0 "[ . 1 .]" 1
74 1 20 ILE H 1 20 ILE HA 2.500 . 3.000 2.919 2.870 2.938 . 0 0 "[ . 1 .]" 1
75 1 20 ILE H 1 21 VAL H 2.500 . 3.000 2.844 2.624 2.993 . 0 0 "[ . 1 .]" 1
76 1 20 ILE H 3 20 ILE MD 4.000 3.000 5.000 4.244 3.254 5.157 0.157 6 0 "[ . 1 .]" 1
77 1 20 ILE MD 2 19 LEU HG 3.500 2.500 4.500 3.811 2.465 4.672 0.172 4 0 "[ . 1 .]" 1
78 1 20 ILE MD 2 20 ILE H 4.000 3.000 5.000 4.540 3.656 5.367 0.367 2 0 "[ . 1 .]" 1
79 1 20 ILE MG 1 24 PHE QE 3.500 2.500 4.500 3.801 2.412 4.875 0.375 14 0 "[ . 1 .]" 1
80 1 21 VAL H 1 21 VAL HA 2.500 . 3.000 2.903 2.884 2.927 . 0 0 "[ . 1 .]" 1
81 1 21 VAL H 1 22 ALA H 2.500 . 3.000 2.770 2.705 2.830 . 0 0 "[ . 1 .]" 1
82 1 21 VAL HA 1 22 ALA H 3.000 2.500 3.500 3.565 3.540 3.599 0.099 2 0 "[ . 1 .]" 1
83 1 21 VAL HA 1 24 PHE H 3.000 2.500 3.500 3.820 3.508 4.071 0.571 6 2 "[ -.+ 1 .]" 1
84 1 21 VAL MG2 1 25 VAL H 4.500 3.500 5.500 5.429 4.741 5.915 0.415 2 0 "[ . 1 .]" 1
85 1 22 ALA H 1 22 ALA HA 2.500 . 3.000 2.832 2.809 2.856 . 0 0 "[ . 1 .]" 1
86 1 22 ALA H 1 23 VAL H 2.500 . 3.000 2.990 2.908 3.062 0.062 7 0 "[ . 1 .]" 1
87 1 22 ALA HA 1 23 VAL H 3.000 2.500 3.500 3.605 3.580 3.627 0.127 1 0 "[ . 1 .]" 1
88 1 22 ALA HA 1 25 VAL H 3.000 2.500 3.500 3.714 3.357 4.027 0.527 13 2 "[ . - 1 + .]" 1
89 1 22 ALA HA 1 25 VAL MG2 3.000 2.500 3.500 2.858 2.341 3.576 0.159 12 0 "[ . 1 .]" 1
90 1 23 VAL H 1 23 VAL HA 2.500 . 3.000 2.912 2.856 2.951 . 0 0 "[ . 1 .]" 1
91 1 23 VAL H 1 24 PHE H 2.500 . 3.000 2.710 2.474 3.018 0.018 6 0 "[ . 1 .]" 1
92 1 23 VAL HA 1 26 CYS H 3.000 2.500 3.500 3.583 3.461 3.812 0.312 13 0 "[ . 1 .]" 1
93 1 23 VAL MG2 1 27 LYS QB 3.500 2.500 4.500 4.503 3.691 4.790 0.290 12 0 "[ . 1 .]" 1
94 1 24 PHE H 1 24 PHE HA 2.500 . 3.000 2.922 2.848 2.977 . 0 0 "[ . 1 .]" 1
95 1 24 PHE H 1 25 VAL H 2.500 . 3.000 2.703 2.564 2.894 . 0 0 "[ . 1 .]" 1
96 1 24 PHE HA 1 25 VAL H 3.000 2.500 3.500 3.595 3.550 3.640 0.140 12 0 "[ . 1 .]" 1
97 1 24 PHE HA 1 27 LYS H 3.200 2.700 3.700 3.753 3.469 3.916 0.216 13 0 "[ . 1 .]" 1
98 1 25 VAL H 1 25 VAL HA 2.500 . 3.000 2.928 2.906 2.947 . 0 0 "[ . 1 .]" 1
99 1 25 VAL H 1 26 CYS H 2.500 . 3.000 2.616 2.517 2.770 . 0 0 "[ . 1 .]" 1
100 1 25 VAL HA 1 28 SER H 3.300 2.800 3.800 3.644 3.335 3.921 0.121 14 0 "[ . 1 .]" 1
101 1 26 CYS H 1 26 CYS HA 2.500 . 3.000 2.892 2.857 2.917 . 0 0 "[ . 1 .]" 1
102 1 26 CYS H 1 28 SER H 4.000 3.500 4.500 4.152 3.951 4.454 . 0 0 "[ . 1 .]" 1
103 1 26 CYS HA 1 29 LEU H 3.500 3.000 4.000 3.975 3.649 4.336 0.336 6 0 "[ . 1 .]" 1
104 1 27 LYS H 1 27 LYS HA 2.500 . 3.000 2.923 2.855 3.006 0.006 6 0 "[ . 1 .]" 1
105 1 27 LYS H 1 28 SER H 2.500 . 3.000 2.622 2.370 2.813 . 0 0 "[ . 1 .]" 1
106 1 27 LYS HA 1 28 SER H 3.000 2.500 3.500 3.552 3.492 3.597 0.097 14 0 "[ . 1 .]" 1
107 1 27 LYS HA 1 30 LEU H 3.500 3.000 4.000 3.467 2.996 4.001 0.004 9 0 "[ . 1 .]" 1
108 1 27 LYS HA 1 31 TRP H 3.500 3.000 4.000 4.342 4.157 4.737 0.737 4 2 "[ +. -1 .]" 1
109 1 27 LYS HA 1 31 TRP HE1 4.000 3.000 5.000 4.414 3.672 5.035 0.035 4 0 "[ . 1 .]" 1
110 1 28 SER H 1 28 SER HA 2.500 . 3.000 2.891 2.859 2.929 . 0 0 "[ . 1 .]" 1
111 1 28 SER HA 1 29 LEU H 3.000 2.500 3.500 3.538 3.463 3.646 0.146 6 0 "[ . 1 .]" 1
112 1 28 SER HA 1 31 TRP H 3.500 3.000 4.000 3.785 3.510 4.118 0.118 12 0 "[ . 1 .]" 1
113 1 29 LEU H 1 29 LEU HA 2.500 . 3.000 2.947 2.890 3.012 0.012 6 0 "[ . 1 .]" 1
114 1 30 LEU H 1 30 LEU HA 2.500 . 3.000 2.967 2.941 2.985 . 0 0 "[ . 1 .]" 1
115 1 31 TRP H 1 31 TRP HA 2.500 . 3.000 3.027 3.002 3.069 0.069 9 0 "[ . 1 .]" 1
116 1 32 LYS H 1 33 LYS H 3.200 2.200 4.200 2.579 1.929 4.458 0.271 4 0 "[ . 1 .]" 1
117 2 4 SER HA 2 5 LEU H 2.000 . 2.500 2.544 2.213 2.982 0.482 1 0 "[ . 1 .]" 1
118 2 5 LEU H 2 5 LEU HA 2.500 . 3.000 2.837 2.278 2.968 . 0 0 "[ . 1 .]" 1
119 2 5 LEU H 2 6 SER H 2.500 . 3.000 2.446 1.836 3.106 0.164 12 0 "[ . 1 .]" 1
120 2 5 LEU HA 2 6 SER H 2.700 2.200 3.200 3.322 2.926 3.552 0.352 9 0 "[ . 1 .]" 1
121 2 5 LEU HA 2 8 ILE H 2.800 2.300 3.300 3.461 3.125 3.746 0.446 9 0 "[ . 1 .]" 1
122 2 5 LEU HA 2 8 ILE MG 3.000 . 4.000 3.629 2.438 4.430 0.430 1 0 "[ . 1 .]" 1
123 2 5 LEU MD2 2 9 ILE H 4.000 3.000 5.000 4.969 3.780 5.488 0.488 15 0 "[ . 1 .]" 1
124 2 6 SER H 2 6 SER HA 2.500 . 3.000 2.888 2.834 2.931 . 0 0 "[ . 1 .]" 1
125 2 6 SER H 2 7 GLY H 2.500 . 3.000 2.628 2.471 2.769 . 0 0 "[ . 1 .]" 1
126 2 6 SER HA 2 7 GLY H 2.800 2.300 3.300 3.484 3.421 3.544 0.244 4 0 "[ . 1 .]" 1
127 2 6 SER HA 2 9 ILE H 3.200 2.700 3.700 4.009 3.742 4.272 0.572 15 1 "[ . 1 +]" 1
128 2 6 SER QB 2 10 ILE MD 3.000 . 4.000 4.113 3.739 4.590 0.590 12 1 "[ . 1 + .]" 1
129 2 7 GLY H 2 8 ILE H 2.500 . 3.000 2.625 2.472 2.954 . 0 0 "[ . 1 .]" 1
130 2 7 GLY QA 2 10 ILE H 3.000 2.500 3.500 3.748 3.524 4.067 0.567 10 2 "[ - . + .]" 1
131 2 8 ILE H 2 8 ILE HA 2.500 . 3.000 2.869 2.847 2.895 . 0 0 "[ . 1 .]" 1
132 2 8 ILE HA 2 9 ILE H 3.000 2.500 3.500 3.608 3.550 3.645 0.145 8 0 "[ . 1 .]" 1
133 2 8 ILE HA 2 11 TYR H 3.000 2.500 3.500 3.550 3.383 3.729 0.229 14 0 "[ . 1 .]" 1
134 2 8 ILE HA 2 12 VAL H 4.000 3.500 4.500 4.513 4.101 4.863 0.363 2 0 "[ . 1 .]" 1
135 2 8 ILE MD 2 11 TYR QD 3.500 2.500 4.500 3.934 2.833 4.822 0.322 12 0 "[ . 1 .]" 1
136 2 8 ILE MG 2 12 VAL H 4.400 3.400 5.400 4.860 3.868 5.625 0.225 2 0 "[ . 1 .]" 1
137 2 9 ILE H 2 9 ILE HA 2.500 . 3.000 2.896 2.863 2.930 . 0 0 "[ . 1 .]" 1
138 2 9 ILE H 2 10 ILE H 2.500 . 3.000 2.787 2.621 2.988 . 0 0 "[ . 1 .]" 1
139 2 9 ILE HA 2 12 VAL H 3.000 2.500 3.500 3.778 3.540 3.951 0.451 1 0 "[ . 1 .]" 1
140 2 10 ILE H 2 10 ILE HA 2.500 . 3.000 2.929 2.899 2.958 . 0 0 "[ . 1 .]" 1
141 2 10 ILE HA 2 11 TYR H 3.000 2.500 3.500 3.556 3.538 3.605 0.105 14 0 "[ . 1 .]" 1
142 2 10 ILE MG 2 13 THR HG1 3.500 2.500 4.500 3.970 3.262 4.518 0.018 10 0 "[ . 1 .]" 1
143 2 10 ILE MG 2 14 VAL HB 4.000 3.000 5.000 4.815 4.121 5.222 0.222 7 0 "[ . 1 .]" 1
144 2 11 TYR H 2 11 TYR HA 2.500 . 3.000 2.860 2.812 2.884 . 0 0 "[ . 1 .]" 1
145 2 11 TYR H 2 12 VAL H 2.500 . 3.000 2.964 2.829 3.059 0.059 7 0 "[ . 1 .]" 1
146 2 11 TYR HA 2 12 VAL H 3.000 2.500 3.500 3.649 3.598 3.669 0.169 9 0 "[ . 1 .]" 1
147 2 11 TYR HA 2 14 VAL H 3.000 2.500 3.500 3.741 3.583 4.030 0.530 5 1 "[ + 1 .]" 1
148 2 11 TYR HA 2 15 ALA H 3.500 3.000 4.000 4.107 3.875 4.287 0.287 13 0 "[ . 1 .]" 1
149 2 12 VAL H 2 12 VAL HA 2.500 . 3.000 2.873 2.851 2.895 . 0 0 "[ . 1 .]" 1
150 2 12 VAL H 2 13 THR H 2.500 . 3.000 2.844 2.778 2.909 . 0 0 "[ . 1 .]" 1
151 2 12 VAL HA 2 15 ALA H 3.000 2.500 3.500 3.681 3.537 3.838 0.338 2 0 "[ . 1 .]" 1
152 2 13 THR H 2 13 THR HA 2.500 . 3.000 2.886 2.863 2.921 . 0 0 "[ . 1 .]" 1
153 2 13 THR H 2 14 VAL H 2.500 . 3.000 2.771 2.626 2.898 . 0 0 "[ . 1 .]" 1
154 2 13 THR HA 2 14 VAL H 3.000 2.500 3.500 3.596 3.557 3.646 0.146 13 0 "[ . 1 .]" 1
155 2 13 THR HA 2 16 ALA H 3.000 2.500 3.500 3.895 3.798 4.052 0.552 9 1 "[ . +1 .]" 1
156 2 13 THR HB 3 13 THR H 3.000 . 4.000 4.292 3.857 4.391 0.391 5 0 "[ . 1 .]" 1
157 2 14 VAL H 2 14 VAL HA 2.500 . 3.000 2.925 2.904 2.950 . 0 0 "[ . 1 .]" 1
158 2 14 VAL H 2 15 ALA H 2.500 . 3.000 2.595 2.518 2.719 . 0 0 "[ . 1 .]" 1
159 2 14 VAL H 3 12 VAL MG2 3.500 2.500 4.500 4.611 4.227 4.914 0.414 13 0 "[ . 1 .]" 1
160 2 14 VAL HA 2 15 ALA H 3.300 2.800 3.800 3.578 3.535 3.621 . 0 0 "[ . 1 .]" 1
161 2 14 VAL HA 2 17 VAL H 3.000 2.500 3.500 3.710 3.538 3.891 0.391 11 0 "[ . 1 .]" 1
162 2 15 ALA H 2 15 ALA HA 2.500 . 3.000 2.869 2.822 2.907 . 0 0 "[ . 1 .]" 1
163 2 15 ALA H 2 16 ALA H 2.500 . 3.000 2.768 2.677 2.886 . 0 0 "[ . 1 .]" 1
164 2 15 ALA HA 2 18 VAL H 3.000 2.500 3.500 3.791 3.513 4.070 0.570 10 4 "[ * .- +* .]" 1
165 2 15 ALA HA 2 18 VAL MG1 3.000 2.500 3.500 3.424 2.328 3.931 0.431 11 0 "[ . 1 .]" 1
166 2 16 ALA H 2 16 ALA HA 2.500 . 3.000 2.894 2.864 2.923 . 0 0 "[ . 1 .]" 1
167 2 16 ALA H 2 17 VAL H 2.500 . 3.000 2.767 2.672 2.895 . 0 0 "[ . 1 .]" 1
168 2 16 ALA HA 2 17 VAL H 3.000 2.500 3.500 3.594 3.554 3.645 0.145 5 0 "[ . 1 .]" 1
169 2 16 ALA HA 2 19 LEU H 3.000 2.500 3.500 3.852 3.694 3.997 0.497 11 0 "[ . 1 .]" 1
170 2 17 VAL H 2 17 VAL HA 2.500 . 3.000 2.921 2.893 2.936 . 0 0 "[ . 1 .]" 1
171 2 17 VAL H 2 18 VAL H 2.500 . 3.000 2.713 2.570 2.851 . 0 0 "[ . 1 .]" 1
172 2 17 VAL HA 2 20 ILE H 3.000 2.500 3.500 3.843 3.645 4.016 0.516 8 1 "[ . + 1 .]" 1
173 2 17 VAL MG2 3 12 VAL HA 3.500 2.500 4.500 4.347 3.939 4.588 0.088 5 0 "[ . 1 .]" 1
174 2 17 VAL MG2 3 16 ALA H 3.000 . 4.000 4.115 3.797 4.308 0.308 5 0 "[ . 1 .]" 1
175 2 17 VAL MG2 3 16 ALA HA 3.500 2.500 4.500 3.163 2.645 3.775 . 0 0 "[ . 1 .]" 1
176 2 18 VAL H 2 18 VAL HA 2.500 . 3.000 2.900 2.839 2.927 . 0 0 "[ . 1 .]" 1
177 2 18 VAL HA 2 19 LEU H 3.000 2.500 3.500 3.565 3.535 3.615 0.115 12 0 "[ . 1 .]" 1
178 2 18 VAL HA 2 21 VAL H 3.200 2.700 3.700 3.705 3.445 4.060 0.360 9 0 "[ . 1 .]" 1
179 2 18 VAL HA 2 21 VAL MG1 3.000 . 4.000 4.086 4.012 4.208 0.208 4 0 "[ . 1 .]" 1
180 2 18 VAL HA 2 22 ALA H 3.500 3.000 4.000 3.925 3.456 4.269 0.269 9 0 "[ . 1 .]" 1
181 2 19 LEU H 2 19 LEU HA 2.500 . 3.000 2.860 2.814 2.893 . 0 0 "[ . 1 .]" 1
182 2 19 LEU HA 2 20 ILE H 3.000 2.500 3.500 3.600 3.559 3.664 0.164 8 0 "[ . 1 .]" 1
183 2 19 LEU HA 2 23 VAL MG1 3.500 2.500 4.500 4.600 4.330 4.761 0.261 7 0 "[ . 1 .]" 1
184 2 20 ILE H 2 20 ILE HA 2.500 . 3.000 2.926 2.903 2.948 . 0 0 "[ . 1 .]" 1
185 2 20 ILE H 2 21 VAL H 2.500 . 3.000 2.738 2.612 2.880 . 0 0 "[ . 1 .]" 1
186 2 20 ILE MD 3 19 LEU HG 3.500 2.500 4.500 3.464 2.479 4.603 0.103 10 0 "[ . 1 .]" 1
187 2 20 ILE MD 3 20 ILE H 4.000 3.000 5.000 4.415 3.895 5.091 0.091 11 0 "[ . 1 .]" 1
188 2 20 ILE MG 2 24 PHE QE 3.500 2.500 4.500 3.677 2.451 4.813 0.313 7 0 "[ . 1 .]" 1
189 2 21 VAL H 2 21 VAL HA 2.500 . 3.000 2.892 2.867 2.925 . 0 0 "[ . 1 .]" 1
190 2 21 VAL H 2 22 ALA H 2.500 . 3.000 2.773 2.669 2.871 . 0 0 "[ . 1 .]" 1
191 2 21 VAL HA 2 22 ALA H 3.000 2.500 3.500 3.572 3.536 3.615 0.115 12 0 "[ . 1 .]" 1
192 2 21 VAL HA 2 24 PHE H 3.000 2.500 3.500 3.775 3.523 3.999 0.499 11 0 "[ . 1 .]" 1
193 2 21 VAL MG2 2 25 VAL H 4.500 3.500 5.500 5.723 5.333 6.007 0.507 13 1 "[ . 1 + .]" 1
194 2 22 ALA H 2 22 ALA HA 2.500 . 3.000 2.831 2.809 2.856 . 0 0 "[ . 1 .]" 1
195 2 22 ALA H 2 23 VAL H 2.500 . 3.000 2.990 2.920 3.032 0.032 6 0 "[ . 1 .]" 1
196 2 22 ALA HA 2 23 VAL H 3.000 2.500 3.500 3.602 3.583 3.614 0.114 10 0 "[ . 1 .]" 1
197 2 22 ALA HA 2 25 VAL H 3.000 2.500 3.500 3.714 3.244 4.014 0.514 10 1 "[ . + .]" 1
198 2 22 ALA HA 2 25 VAL MG2 3.000 2.500 3.500 2.798 2.336 3.584 0.164 10 0 "[ . 1 .]" 1
199 2 23 VAL H 2 23 VAL HA 2.500 . 3.000 2.925 2.876 2.948 . 0 0 "[ . 1 .]" 1
200 2 23 VAL H 2 24 PHE H 2.500 . 3.000 2.649 2.491 2.785 . 0 0 "[ . 1 .]" 1
201 2 23 VAL HA 2 26 CYS H 3.000 2.500 3.500 3.656 3.495 3.856 0.356 14 0 "[ . 1 .]" 1
202 2 23 VAL MG2 2 27 LYS QB 3.500 2.500 4.500 4.614 4.434 4.784 0.284 14 0 "[ . 1 .]" 1
203 2 24 PHE H 2 24 PHE HA 2.500 . 3.000 2.910 2.863 2.947 . 0 0 "[ . 1 .]" 1
204 2 24 PHE H 2 25 VAL H 2.500 . 3.000 2.738 2.566 2.906 . 0 0 "[ . 1 .]" 1
205 2 24 PHE HA 2 25 VAL H 3.000 2.500 3.500 3.611 3.561 3.651 0.151 3 0 "[ . 1 .]" 1
206 2 24 PHE HA 2 27 LYS H 3.200 2.700 3.700 3.726 3.538 4.043 0.343 7 0 "[ . 1 .]" 1
207 2 25 VAL H 2 25 VAL HA 2.500 . 3.000 2.924 2.895 2.951 . 0 0 "[ . 1 .]" 1
208 2 25 VAL H 2 26 CYS H 2.500 . 3.000 2.667 2.573 2.766 . 0 0 "[ . 1 .]" 1
209 2 25 VAL HA 2 28 SER H 3.300 2.800 3.800 3.641 3.444 3.887 0.087 6 0 "[ . 1 .]" 1
210 2 26 CYS H 2 26 CYS HA 2.500 . 3.000 2.899 2.847 2.930 . 0 0 "[ . 1 .]" 1
211 2 26 CYS H 2 28 SER H 4.000 3.500 4.500 4.143 3.898 4.364 . 0 0 "[ . 1 .]" 1
212 2 26 CYS HA 2 29 LEU H 3.500 3.000 4.000 3.974 3.626 4.123 0.123 2 0 "[ . 1 .]" 1
213 2 27 LYS H 2 27 LYS HA 2.500 . 3.000 2.926 2.898 2.960 . 0 0 "[ . 1 .]" 1
214 2 27 LYS H 2 28 SER H 2.500 . 3.000 2.626 2.545 2.734 . 0 0 "[ . 1 .]" 1
215 2 27 LYS HA 2 28 SER H 3.000 2.500 3.500 3.553 3.496 3.610 0.110 6 0 "[ . 1 .]" 1
216 2 27 LYS HA 2 30 LEU H 3.500 3.000 4.000 3.362 3.030 3.742 . 0 0 "[ . 1 .]" 1
217 2 27 LYS HA 2 31 TRP H 3.500 3.000 4.000 4.367 4.091 4.725 0.725 8 3 "[ * . + 1 - .]" 1
218 2 27 LYS HA 2 31 TRP HE1 4.000 3.000 5.000 4.738 3.788 5.476 0.476 9 0 "[ . 1 .]" 1
219 2 28 SER H 2 28 SER HA 2.500 . 3.000 2.897 2.872 2.941 . 0 0 "[ . 1 .]" 1
220 2 28 SER HA 2 29 LEU H 3.000 2.500 3.500 3.496 3.418 3.576 0.076 14 0 "[ . 1 .]" 1
221 2 28 SER HA 2 31 TRP H 3.500 3.000 4.000 3.866 3.265 4.379 0.379 14 0 "[ . 1 .]" 1
222 2 29 LEU H 2 29 LEU HA 2.500 . 3.000 2.973 2.923 3.004 0.004 2 0 "[ . 1 .]" 1
223 2 30 LEU H 2 30 LEU HA 2.500 . 3.000 2.961 2.935 2.994 . 0 0 "[ . 1 .]" 1
224 2 31 TRP H 2 31 TRP HA 2.500 . 3.000 3.033 3.014 3.070 0.070 3 0 "[ . 1 .]" 1
225 2 32 LYS H 2 33 LYS H 3.200 2.200 4.200 2.508 2.063 2.950 0.137 12 0 "[ . 1 .]" 1
226 3 4 SER HA 3 5 LEU H 2.000 . 2.500 2.446 2.242 2.674 0.174 2 0 "[ . 1 .]" 1
227 3 5 LEU H 3 5 LEU HA 2.500 . 3.000 2.794 2.249 2.989 . 0 0 "[ . 1 .]" 1
228 3 5 LEU H 3 6 SER H 2.500 . 3.000 2.583 1.716 3.205 0.284 14 0 "[ . 1 .]" 1
229 3 5 LEU HA 3 6 SER H 2.700 2.200 3.200 3.336 2.711 3.540 0.340 9 0 "[ . 1 .]" 1
230 3 5 LEU HA 3 8 ILE H 2.800 2.300 3.300 3.592 3.387 3.836 0.536 12 1 "[ . 1 + .]" 1
231 3 5 LEU HA 3 8 ILE MG 3.000 . 4.000 3.341 2.451 4.351 0.351 5 0 "[ . 1 .]" 1
232 3 5 LEU QD 3 9 ILE H 4.000 3.000 5.000 4.542 3.631 5.293 0.293 1 0 "[ . 1 .]" 1
233 3 6 SER H 3 6 SER HA 2.500 . 3.000 2.905 2.839 2.936 . 0 0 "[ . 1 .]" 1
234 3 6 SER H 3 7 GLY H 2.500 . 3.000 2.551 2.438 2.724 . 0 0 "[ . 1 .]" 1
235 3 6 SER HA 3 7 GLY H 2.800 2.300 3.300 3.470 3.426 3.530 0.230 5 0 "[ . 1 .]" 1
236 3 6 SER HA 3 9 ILE H 3.200 2.700 3.700 3.944 3.707 4.188 0.488 7 0 "[ . 1 .]" 1
237 3 6 SER QB 3 10 ILE MD 3.000 . 4.000 4.014 3.256 4.421 0.421 11 0 "[ . 1 .]" 1
238 3 7 GLY H 3 8 ILE H 2.500 . 3.000 2.766 2.485 2.942 . 0 0 "[ . 1 .]" 1
239 3 7 GLY QA 3 10 ILE H 3.000 2.500 3.500 3.750 3.333 4.133 0.633 11 2 "[ . -+ .]" 1
240 3 8 ILE H 3 8 ILE HA 2.500 . 3.000 2.882 2.859 2.903 . 0 0 "[ . 1 .]" 1
241 3 8 ILE HA 3 9 ILE H 3.000 2.500 3.500 3.580 3.532 3.632 0.132 7 0 "[ . 1 .]" 1
242 3 8 ILE HA 3 11 TYR H 3.000 2.500 3.500 3.463 3.190 3.676 0.176 9 0 "[ . 1 .]" 1
243 3 8 ILE HA 3 12 VAL H 4.000 3.500 4.500 4.392 3.882 4.831 0.331 13 0 "[ . 1 .]" 1
244 3 8 ILE MD 3 11 TYR QD 3.500 2.500 4.500 3.799 2.795 5.071 0.571 12 1 "[ . 1 + .]" 1
245 3 8 ILE MG 3 12 VAL H 4.400 3.400 5.400 5.082 4.203 5.634 0.234 12 0 "[ . 1 .]" 1
246 3 9 ILE H 3 9 ILE HA 2.500 . 3.000 2.881 2.838 2.919 . 0 0 "[ . 1 .]" 1
247 3 9 ILE H 3 10 ILE H 2.500 . 3.000 2.804 2.643 2.987 . 0 0 "[ . 1 .]" 1
248 3 9 ILE HA 3 12 VAL H 3.000 2.500 3.500 3.837 3.754 3.939 0.439 1 0 "[ . 1 .]" 1
249 3 10 ILE H 3 10 ILE HA 2.500 . 3.000 2.937 2.917 2.958 . 0 0 "[ . 1 .]" 1
250 3 10 ILE HA 3 11 TYR H 3.000 2.500 3.500 3.552 3.533 3.579 0.079 9 0 "[ . 1 .]" 1
251 3 10 ILE MG 3 13 THR HG1 3.500 2.500 4.500 4.044 3.424 4.534 0.034 3 0 "[ . 1 .]" 1
252 3 10 ILE MG 3 14 VAL HB 4.000 3.000 5.000 4.844 4.098 5.322 0.322 13 0 "[ . 1 .]" 1
253 3 11 TYR H 3 11 TYR HA 2.500 . 3.000 2.857 2.823 2.893 . 0 0 "[ . 1 .]" 1
254 3 11 TYR H 3 12 VAL H 2.500 . 3.000 2.971 2.884 3.036 0.036 8 0 "[ . 1 .]" 1
255 3 11 TYR HA 3 12 VAL H 3.000 2.500 3.500 3.652 3.596 3.673 0.173 6 0 "[ . 1 .]" 1
256 3 11 TYR HA 3 14 VAL H 3.000 2.500 3.500 3.790 3.590 4.001 0.501 13 1 "[ . 1 + .]" 1
257 3 11 TYR HA 3 15 ALA H 3.500 3.000 4.000 4.124 3.921 4.251 0.251 3 0 "[ . 1 .]" 1
258 3 12 VAL H 3 12 VAL HA 2.500 . 3.000 2.873 2.851 2.900 . 0 0 "[ . 1 .]" 1
259 3 12 VAL H 3 13 THR H 2.500 . 3.000 2.858 2.769 2.967 . 0 0 "[ . 1 .]" 1
260 3 12 VAL HA 3 15 ALA H 3.000 2.500 3.500 3.696 3.551 3.923 0.423 13 0 "[ . 1 .]" 1
261 3 13 THR H 3 13 THR HA 2.500 . 3.000 2.884 2.852 2.913 . 0 0 "[ . 1 .]" 1
262 3 13 THR H 3 14 VAL H 2.500 . 3.000 2.789 2.639 2.894 . 0 0 "[ . 1 .]" 1
263 3 13 THR HA 3 14 VAL H 3.000 2.500 3.500 3.605 3.570 3.634 0.134 8 0 "[ . 1 .]" 1
264 3 13 THR HA 3 16 ALA H 3.000 2.500 3.500 3.909 3.786 3.980 0.480 15 0 "[ . 1 .]" 1
265 3 14 VAL H 3 14 VAL HA 2.500 . 3.000 2.926 2.902 2.947 . 0 0 "[ . 1 .]" 1
266 3 14 VAL H 3 15 ALA H 2.500 . 3.000 2.599 2.553 2.698 . 0 0 "[ . 1 .]" 1
267 3 14 VAL HA 3 15 ALA H 3.300 2.800 3.800 3.583 3.553 3.615 . 0 0 "[ . 1 .]" 1
268 3 14 VAL HA 3 17 VAL H 3.000 2.500 3.500 3.659 3.549 3.932 0.432 13 0 "[ . 1 .]" 1
269 3 15 ALA H 3 15 ALA HA 2.500 . 3.000 2.864 2.824 2.900 . 0 0 "[ . 1 .]" 1
270 3 15 ALA H 3 16 ALA H 2.500 . 3.000 2.786 2.710 2.890 . 0 0 "[ . 1 .]" 1
271 3 15 ALA HA 3 18 VAL H 3.000 2.500 3.500 3.790 3.540 4.141 0.641 8 2 "[ . + 1 - .]" 1
272 3 15 ALA HA 3 18 VAL MG1 3.000 2.500 3.500 3.623 2.367 3.944 0.444 13 0 "[ . 1 .]" 1
273 3 16 ALA H 3 16 ALA HA 2.500 . 3.000 2.899 2.871 2.928 . 0 0 "[ . 1 .]" 1
274 3 16 ALA H 3 17 VAL H 2.500 . 3.000 2.743 2.613 2.846 . 0 0 "[ . 1 .]" 1
275 3 16 ALA HA 3 17 VAL H 3.000 2.500 3.500 3.593 3.567 3.623 0.123 13 0 "[ . 1 .]" 1
276 3 16 ALA HA 3 19 LEU H 3.000 2.500 3.500 3.831 3.657 4.083 0.583 8 2 "[ . + 1 - .]" 1
277 3 17 VAL H 3 17 VAL HA 2.500 . 3.000 2.917 2.896 2.930 . 0 0 "[ . 1 .]" 1
278 3 17 VAL H 3 18 VAL H 2.500 . 3.000 2.713 2.574 2.871 . 0 0 "[ . 1 .]" 1
279 3 17 VAL HA 3 20 ILE H 3.000 2.500 3.500 3.819 3.720 3.962 0.462 14 0 "[ . 1 .]" 1
280 3 18 VAL H 3 18 VAL HA 2.500 . 3.000 2.900 2.871 2.926 . 0 0 "[ . 1 .]" 1
281 3 18 VAL HA 3 19 LEU H 3.000 2.500 3.500 3.559 3.537 3.575 0.075 14 0 "[ . 1 .]" 1
282 3 18 VAL HA 3 21 VAL H 3.200 2.700 3.700 3.845 3.526 4.141 0.441 14 0 "[ . 1 .]" 1
283 3 18 VAL HA 3 21 VAL MG1 3.000 . 4.000 3.903 2.393 4.380 0.380 3 0 "[ . 1 .]" 1
284 3 18 VAL HA 3 22 ALA H 3.500 3.000 4.000 3.908 3.606 4.293 0.293 8 0 "[ . 1 .]" 1
285 3 19 LEU H 3 19 LEU HA 2.500 . 3.000 2.861 2.830 2.887 . 0 0 "[ . 1 .]" 1
286 3 19 LEU HA 3 20 ILE H 3.000 2.500 3.500 3.596 3.573 3.644 0.144 14 0 "[ . 1 .]" 1
287 3 19 LEU HA 3 23 VAL MG1 3.500 2.500 4.500 4.615 4.427 4.793 0.293 6 0 "[ . 1 .]" 1
288 3 20 ILE H 3 20 ILE HA 2.500 . 3.000 2.916 2.876 2.934 . 0 0 "[ . 1 .]" 1
289 3 20 ILE H 3 21 VAL H 2.500 . 3.000 2.813 2.641 2.957 . 0 0 "[ . 1 .]" 1
290 3 20 ILE MG 3 24 PHE QE 3.500 2.500 4.500 3.346 2.448 4.775 0.275 4 0 "[ . 1 .]" 1
291 3 21 VAL H 3 21 VAL HA 2.500 . 3.000 2.894 2.872 2.926 . 0 0 "[ . 1 .]" 1
292 3 21 VAL H 3 22 ALA H 2.500 . 3.000 2.803 2.679 2.894 . 0 0 "[ . 1 .]" 1
293 3 21 VAL HA 3 22 ALA H 3.000 2.500 3.500 3.572 3.536 3.610 0.110 4 0 "[ . 1 .]" 1
294 3 21 VAL HA 3 24 PHE H 3.000 2.500 3.500 3.841 3.522 4.026 0.526 15 2 "[ . 1 -+]" 1
295 3 21 VAL MG2 3 25 VAL H 4.500 3.500 5.500 5.509 4.484 5.924 0.424 7 0 "[ . 1 .]" 1
296 3 22 ALA H 3 22 ALA HA 2.500 . 3.000 2.827 2.805 2.857 . 0 0 "[ . 1 .]" 1
297 3 22 ALA H 3 23 VAL H 2.500 . 3.000 3.020 2.941 3.065 0.065 8 0 "[ . 1 .]" 1
298 3 22 ALA HA 3 23 VAL H 3.000 2.500 3.500 3.613 3.581 3.648 0.148 1 0 "[ . 1 .]" 1
299 3 22 ALA HA 3 25 VAL H 3.000 2.500 3.500 3.666 3.381 4.034 0.534 3 2 "[ + . 1- .]" 1
300 3 22 ALA HA 3 25 VAL MG2 3.000 2.500 3.500 2.864 2.332 3.616 0.168 6 0 "[ . 1 .]" 1
301 3 23 VAL H 3 23 VAL HA 2.500 . 3.000 2.918 2.874 2.943 . 0 0 "[ . 1 .]" 1
302 3 23 VAL H 3 24 PHE H 2.500 . 3.000 2.718 2.553 2.989 . 0 0 "[ . 1 .]" 1
303 3 23 VAL HA 3 26 CYS H 3.000 2.500 3.500 3.614 3.408 3.849 0.349 6 0 "[ . 1 .]" 1
304 3 23 VAL MG2 3 27 LYS QB 3.500 2.500 4.500 4.526 3.592 4.796 0.296 13 0 "[ . 1 .]" 1
305 3 24 PHE H 3 24 PHE HA 2.500 . 3.000 2.930 2.875 2.975 . 0 0 "[ . 1 .]" 1
306 3 24 PHE H 3 25 VAL H 2.500 . 3.000 2.678 2.566 2.803 . 0 0 "[ . 1 .]" 1
307 3 24 PHE HA 3 25 VAL H 3.000 2.500 3.500 3.591 3.536 3.650 0.150 11 0 "[ . 1 .]" 1
308 3 24 PHE HA 3 27 LYS H 3.200 2.700 3.700 3.654 3.385 3.869 0.169 3 0 "[ . 1 .]" 1
309 3 25 VAL H 3 25 VAL HA 2.500 . 3.000 2.924 2.881 2.947 . 0 0 "[ . 1 .]" 1
310 3 25 VAL H 3 26 CYS H 2.500 . 3.000 2.650 2.570 2.794 . 0 0 "[ . 1 .]" 1
311 3 25 VAL HA 3 28 SER H 3.300 2.800 3.800 3.714 3.453 3.952 0.152 15 0 "[ . 1 .]" 1
312 3 26 CYS H 3 26 CYS HA 2.500 . 3.000 2.899 2.866 2.921 . 0 0 "[ . 1 .]" 1
313 3 26 CYS H 3 28 SER H 4.000 3.500 4.500 4.175 3.924 4.416 . 0 0 "[ . 1 .]" 1
314 3 26 CYS HA 3 29 LEU H 3.500 3.000 4.000 3.878 3.566 4.189 0.189 2 0 "[ . 1 .]" 1
315 3 27 LYS H 3 27 LYS HA 2.500 . 3.000 2.904 2.829 2.946 . 0 0 "[ . 1 .]" 1
316 3 27 LYS H 3 28 SER H 2.500 . 3.000 2.667 2.521 2.841 . 0 0 "[ . 1 .]" 1
317 3 27 LYS HA 3 28 SER H 3.000 2.500 3.500 3.544 3.493 3.600 0.100 5 0 "[ . 1 .]" 1
318 3 27 LYS HA 3 30 LEU H 3.500 3.000 4.000 3.424 3.096 3.816 . 0 0 "[ . 1 .]" 1
319 3 27 LYS HA 3 31 TRP H 3.500 3.000 4.000 4.414 4.164 4.782 0.782 7 5 "[* * + -1* .]" 1
320 3 27 LYS HA 3 31 TRP HE1 4.000 3.000 5.000 4.640 3.761 5.408 0.408 8 0 "[ . 1 .]" 1
321 3 28 SER H 3 28 SER HA 2.500 . 3.000 2.894 2.880 2.924 . 0 0 "[ . 1 .]" 1
322 3 28 SER HA 3 29 LEU H 3.000 2.500 3.500 3.506 3.441 3.562 0.062 15 0 "[ . 1 .]" 1
323 3 28 SER HA 3 31 TRP H 3.500 3.000 4.000 3.813 3.429 4.289 0.289 8 0 "[ . 1 .]" 1
324 3 29 LEU H 3 29 LEU HA 2.500 . 3.000 2.943 2.845 2.996 . 0 0 "[ . 1 .]" 1
325 3 30 LEU H 3 30 LEU HA 2.500 . 3.000 2.968 2.934 3.033 0.033 10 0 "[ . 1 .]" 1
326 3 31 TRP H 3 31 TRP HA 2.500 . 3.000 3.030 3.004 3.076 0.076 11 0 "[ . 1 .]" 1
327 3 32 LYS H 3 33 LYS H 3.200 2.200 4.200 2.453 1.940 3.024 0.260 3 0 "[ . 1 .]" 1
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