NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
599001 |
2na6   |
25929 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2na6
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 227
_Distance_constraint_stats_list.Viol_count 1400
_Distance_constraint_stats_list.Viol_total 3464.634
_Distance_constraint_stats_list.Viol_max 1.023
_Distance_constraint_stats_list.Viol_rms 0.1552
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0678
_Distance_constraint_stats_list.Viol_average_violations_only 0.1650
_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 3 ARG 0.753 0.392 6 0 "[ . 1 .]"
1 4 LEU 0.125 0.045 11 0 "[ . 1 .]"
1 5 TRP 0.870 0.078 9 0 "[ . 1 .]"
1 6 LEU 1.374 0.392 6 0 "[ . 1 .]"
1 7 LEU 1.286 0.153 11 0 "[ . 1 .]"
1 8 THR 11.637 0.688 8 7 "[** ** -+ 1 * .]"
1 9 ILE 10.345 0.712 3 12 "[*-+******* **]"
1 10 LEU 20.341 0.874 6 13 "[*** *+* ***-***]"
1 11 VAL 10.376 0.548 8 5 "[*- *. + 1 * .]"
1 12 LEU 24.696 0.969 12 15 [*-*********+***]
1 13 LEU 4.682 0.361 12 0 "[ . 1 .]"
1 14 ILE 35.447 0.845 12 15 [**********-+***]
1 15 PRO 1.812 0.343 15 0 "[ . 1 .]"
1 16 LEU 9.410 0.329 9 0 "[ . 1 .]"
1 17 VAL 3.693 0.127 9 0 "[ . 1 .]"
1 18 PHE 3.938 0.208 10 0 "[ . 1 .]"
1 19 ILE 1.032 0.090 9 0 "[ . 1 .]"
1 20 TYR 1.376 0.127 9 0 "[ . 1 .]"
1 21 ARG 1.668 0.134 8 0 "[ . 1 .]"
1 22 LYS 0.421 0.041 14 0 "[ . 1 .]"
2 3 ARG 0.999 0.495 5 0 "[ . 1 .]"
2 4 LEU 0.047 0.028 14 0 "[ . 1 .]"
2 5 TRP 1.252 0.114 8 0 "[ . 1 .]"
2 6 LEU 1.649 0.495 5 0 "[ . 1 .]"
2 7 LEU 1.499 0.212 9 0 "[ . 1 .]"
2 8 THR 10.539 0.712 3 12 "[*-+******* **]"
2 9 ILE 5.693 0.617 11 1 "[ . 1+ .]"
2 10 LEU 22.776 0.969 12 15 [-**********+***]
2 11 VAL 8.870 0.557 14 8 "[ - * ** **+*]"
2 12 LEU 26.705 1.023 8 15 [**-****+*******]
2 13 LEU 8.371 0.468 6 0 "[ . 1 .]"
2 14 ILE 43.060 0.988 6 15 [*****+****-****]
2 15 PRO 3.954 0.317 1 0 "[ . 1 .]"
2 16 LEU 6.689 0.266 3 0 "[ . 1 .]"
2 17 VAL 4.419 0.204 3 0 "[ . 1 .]"
2 18 PHE 4.216 0.157 11 0 "[ . 1 .]"
2 19 ILE 1.334 0.141 15 0 "[ . 1 .]"
2 20 TYR 1.707 0.141 15 0 "[ . 1 .]"
2 21 ARG 1.933 0.128 8 0 "[ . 1 .]"
2 22 LYS 0.411 0.050 13 0 "[ . 1 .]"
3 3 ARG 1.383 0.509 2 1 "[ + . 1 .]"
3 4 LEU 0.039 0.032 8 0 "[ . 1 .]"
3 5 TRP 1.250 0.104 8 0 "[ . 1 .]"
3 6 LEU 2.113 0.509 2 1 "[ + . 1 .]"
3 7 LEU 1.833 0.183 5 0 "[ . 1 .]"
3 8 THR 6.468 0.617 11 1 "[ . 1+ .]"
3 9 ILE 5.755 0.466 12 0 "[ . 1 .]"
3 10 LEU 26.491 1.023 8 15 [*******+**-****]
3 11 VAL 7.201 0.659 12 2 "[ . 1-+ .]"
3 12 LEU 29.953 0.874 6 15 [*****+-********]
3 13 LEU 6.803 0.414 11 0 "[ . 1 .]"
3 14 ILE 49.711 0.988 6 15 [*****+****-****]
3 15 PRO 0.854 0.267 9 0 "[ . 1 .]"
3 16 LEU 8.142 0.447 4 0 "[ . 1 .]"
3 17 VAL 3.742 0.399 4 0 "[ . 1 .]"
3 18 PHE 2.418 0.163 15 0 "[ . 1 .]"
3 19 ILE 1.244 0.128 7 0 "[ . 1 .]"
3 20 TYR 1.163 0.087 7 0 "[ . 1 .]"
3 21 ARG 1.526 0.091 9 0 "[ . 1 .]"
3 22 LYS 0.624 0.128 7 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 3 ARG HA 1 6 LEU H 3.000 2.500 3.500 3.388 3.103 3.892 0.392 6 0 "[ . 1 .]" 1
2 1 4 LEU HA 1 7 LEU H 3.000 2.500 3.500 3.463 3.324 3.545 0.045 11 0 "[ . 1 .]" 1
3 1 5 TRP H 1 6 LEU H 2.500 . 3.000 2.683 2.618 2.749 . 0 0 "[ . 1 .]" 1
4 1 5 TRP HA 1 6 LEU H 3.000 2.500 3.500 3.526 3.512 3.541 0.041 15 0 "[ . 1 .]" 1
5 1 5 TRP HA 1 8 THR H 3.000 2.500 3.500 3.514 3.356 3.578 0.078 9 0 "[ . 1 .]" 1
6 1 6 LEU H 1 7 LEU H 2.500 . 3.000 2.729 2.686 2.773 . 0 0 "[ . 1 .]" 1
7 1 6 LEU HA 1 9 ILE H 3.000 2.500 3.500 3.489 3.384 3.562 0.062 6 0 "[ . 1 .]" 1
8 1 7 LEU H 1 8 THR H 2.500 . 3.000 2.709 2.644 2.773 . 0 0 "[ . 1 .]" 1
9 1 7 LEU HA 1 8 THR H 3.000 2.500 3.500 3.511 3.484 3.547 0.047 3 0 "[ . 1 .]" 1
10 1 7 LEU HA 1 10 LEU H 3.000 2.500 3.500 3.552 3.437 3.653 0.153 11 0 "[ . 1 .]" 1
11 1 8 THR H 1 9 ILE H 2.500 . 3.000 2.688 2.640 2.728 . 0 0 "[ . 1 .]" 1
12 1 8 THR HA 1 9 ILE H 3.000 2.500 3.500 3.460 3.433 3.483 . 0 0 "[ . 1 .]" 1
13 1 8 THR HB 1 9 ILE MD 4.000 3.500 4.500 3.870 3.420 4.699 0.199 6 0 "[ . 1 .]" 1
14 1 8 THR HG1 1 9 ILE MD 4.000 3.500 4.500 4.134 3.572 4.559 0.059 13 0 "[ . 1 .]" 1
15 1 8 THR MG 3 9 ILE H 3.500 2.500 4.500 4.714 4.571 4.966 0.466 12 0 "[ . 1 .]" 1
16 1 8 THR MG 3 12 LEU QB 4.000 3.000 5.000 5.466 5.013 5.688 0.688 8 7 "[** ** -+ 1 * .]" 1
17 1 9 ILE H 1 10 LEU H 2.500 . 3.000 2.836 2.753 3.029 0.029 11 0 "[ . 1 .]" 1
18 1 9 ILE H 2 8 THR MG 3.500 2.500 4.500 5.038 4.696 5.212 0.712 3 12 "[*-+******* **]" 1
19 1 9 ILE HA 1 10 LEU H 3.000 2.500 3.500 3.585 3.525 3.622 0.122 11 0 "[ . 1 .]" 1
20 1 10 LEU H 1 11 VAL MG1 3.500 3.000 4.000 3.554 3.167 4.170 0.170 2 0 "[ . 1 .]" 1
21 1 10 LEU H 3 12 LEU QD 3.500 2.500 4.500 4.784 4.615 4.937 0.437 11 0 "[ . 1 .]" 1
22 1 10 LEU HA 1 13 LEU H 3.000 2.500 3.500 3.635 3.523 3.861 0.361 12 0 "[ . 1 .]" 1
23 1 10 LEU HA 1 13 LEU MD1 3.700 3.200 4.200 3.685 3.180 4.311 0.111 9 0 "[ . 1 .]" 1
24 1 10 LEU HA 1 14 ILE MD 4.500 4.000 5.000 4.313 4.162 4.623 . 0 0 "[ . 1 .]" 1
25 1 10 LEU QB 3 12 LEU H 4.000 3.000 5.000 5.737 5.474 5.874 0.874 6 13 "[*** *+* ***-***]" 1
26 1 11 VAL H 1 11 VAL MG1 2.000 . 2.500 1.804 1.578 2.188 . 0 0 "[ . 1 .]" 1
27 1 11 VAL H 3 11 VAL MG2 4.000 3.000 5.000 4.316 3.854 4.570 . 0 0 "[ . 1 .]" 1
28 1 11 VAL H 3 12 LEU QD 4.000 3.000 5.000 3.852 3.378 4.253 . 0 0 "[ . 1 .]" 1
29 1 11 VAL HA 1 13 LEU H 3.500 3.000 4.000 4.041 3.962 4.122 0.122 9 0 "[ . 1 .]" 1
30 1 11 VAL HA 1 14 ILE H 3.700 3.200 4.200 3.738 3.138 4.125 0.062 11 0 "[ . 1 .]" 1
31 1 11 VAL HA 1 14 ILE MD 3.000 2.500 3.500 2.814 2.146 3.191 0.354 8 0 "[ . 1 .]" 1
32 1 11 VAL MG1 1 12 LEU H 3.000 2.500 3.500 3.680 2.102 4.048 0.548 8 4 "[*- *. + 1 .]" 1
33 1 11 VAL MG2 1 12 LEU H 3.000 2.500 3.500 2.299 1.965 3.170 0.535 12 1 "[ . 1 + .]" 1
34 1 11 VAL MG2 2 11 VAL H 4.000 3.000 5.000 4.330 3.814 4.598 . 0 0 "[ . 1 .]" 1
35 1 12 LEU H 1 12 LEU HB2 2.300 . 2.800 2.494 2.059 2.884 0.084 15 0 "[ . 1 .]" 1
36 1 12 LEU H 1 12 LEU HB3 2.300 . 2.800 2.495 2.183 2.952 0.152 12 0 "[ . 1 .]" 1
37 1 12 LEU H 1 13 LEU H 2.500 . 3.000 2.598 2.535 2.697 . 0 0 "[ . 1 .]" 1
38 1 12 LEU H 1 14 ILE MD 4.500 4.000 5.000 4.712 4.166 5.041 0.041 11 0 "[ . 1 .]" 1
39 1 12 LEU H 2 10 LEU QB 4.000 3.000 5.000 5.717 5.587 5.969 0.969 12 15 [-**********+***] 1
40 1 12 LEU QB 2 8 THR MG 4.000 3.000 5.000 5.062 4.945 5.393 0.393 11 0 "[ . 1 .]" 1
41 1 12 LEU QD 2 10 LEU H 3.500 2.500 4.500 4.776 4.600 5.212 0.712 12 1 "[ . 1 + .]" 1
42 1 12 LEU QD 2 11 VAL H 4.000 3.000 5.000 3.983 3.612 4.713 . 0 0 "[ . 1 .]" 1
43 1 12 LEU MD2 1 15 PRO HD2 3.500 3.000 4.000 3.636 3.391 4.002 0.002 11 0 "[ . 1 .]" 1
44 1 12 LEU MD2 1 15 PRO HD3 3.500 3.000 4.000 3.763 3.609 4.076 0.076 7 0 "[ . 1 .]" 1
45 1 12 LEU MD2 1 15 PRO QG 2.500 . 3.000 2.735 2.429 2.896 . 0 0 "[ . 1 .]" 1
46 1 13 LEU MD2 1 16 LEU H 4.000 3.500 4.500 3.947 3.392 4.468 0.108 9 0 "[ . 1 .]" 1
47 1 13 LEU MD2 1 17 VAL H 4.500 4.000 5.000 5.044 4.933 5.122 0.122 1 0 "[ . 1 .]" 1
48 1 13 LEU HG 1 14 ILE MD 4.000 3.500 4.500 4.493 4.207 4.771 0.271 14 0 "[ . 1 .]" 1
49 1 14 ILE H 1 16 LEU H 4.000 3.500 4.500 4.714 4.598 4.776 0.276 13 0 "[ . 1 .]" 1
50 1 14 ILE H 1 16 LEU MD1 4.000 3.500 4.500 4.639 4.317 4.829 0.329 9 0 "[ . 1 .]" 1
51 1 14 ILE H 2 14 ILE HB 3.500 2.500 4.500 5.182 4.992 5.345 0.845 12 14 "[** ****-***+***]" 1
52 1 14 ILE H 2 14 ILE QG 2.500 . 3.500 3.649 3.449 4.039 0.539 12 1 "[ . 1 + .]" 1
53 1 14 ILE HA 1 16 LEU H 4.000 3.500 4.500 3.308 3.218 3.424 0.282 8 0 "[ . 1 .]" 1
54 1 14 ILE HA 1 17 VAL H 3.500 3.000 4.000 3.918 3.628 4.092 0.092 7 0 "[ . 1 .]" 1
55 1 14 ILE HB 3 14 ILE H 3.500 2.500 4.500 5.094 4.966 5.252 0.752 11 13 "[-****** **+***.]" 1
56 1 14 ILE QG 3 14 ILE H 2.500 . 3.500 3.720 3.600 4.019 0.519 11 1 "[ . 1+ .]" 1
57 1 14 ILE MG 3 15 PRO HA 3.000 . 3.500 2.299 2.072 2.499 . 0 0 "[ . 1 .]" 1
58 1 14 ILE MG 3 15 PRO QG 3.000 . 3.500 2.478 2.028 3.767 0.267 9 0 "[ . 1 .]" 1
59 1 15 PRO HA 1 18 PHE H 3.000 2.500 3.500 3.379 3.190 3.570 0.070 8 0 "[ . 1 .]" 1
60 1 15 PRO HA 2 14 ILE MG 3.000 . 3.500 2.179 2.040 2.596 . 0 0 "[ . 1 .]" 1
61 1 15 PRO QG 2 14 ILE MG 3.000 . 3.500 3.158 2.066 3.843 0.343 15 0 "[ . 1 .]" 1
62 1 16 LEU H 1 17 VAL H 2.500 . 3.000 2.776 2.716 2.832 . 0 0 "[ . 1 .]" 1
63 1 16 LEU H 1 17 VAL MG1 3.800 3.300 4.300 3.939 3.804 4.119 . 0 0 "[ . 1 .]" 1
64 1 16 LEU H 1 18 PHE H 4.000 3.500 4.500 4.344 4.219 4.490 . 0 0 "[ . 1 .]" 1
65 1 16 LEU HA 1 17 VAL H 3.000 2.500 3.500 3.554 3.535 3.572 0.072 7 0 "[ . 1 .]" 1
66 1 16 LEU HA 1 19 ILE H 3.000 2.500 3.500 3.387 3.176 3.590 0.090 9 0 "[ . 1 .]" 1
67 1 17 VAL H 1 17 VAL HA 2.500 . 3.000 2.840 2.824 2.858 . 0 0 "[ . 1 .]" 1
68 1 17 VAL H 1 17 VAL HB 2.000 . 2.500 2.514 2.466 2.575 0.075 7 0 "[ . 1 .]" 1
69 1 17 VAL HA 1 18 PHE H 3.000 2.500 3.500 3.557 3.532 3.602 0.102 8 0 "[ . 1 .]" 1
70 1 17 VAL HA 1 20 TYR H 3.000 2.500 3.500 3.416 3.211 3.627 0.127 9 0 "[ . 1 .]" 1
71 1 17 VAL HB 3 18 PHE H 3.500 2.500 4.500 4.489 4.219 4.606 0.106 11 0 "[ . 1 .]" 1
72 1 17 VAL MG2 3 18 PHE H 3.500 2.500 4.500 3.423 3.003 4.092 . 0 0 "[ . 1 .]" 1
73 1 17 VAL MG2 3 18 PHE QD 3.000 . 3.500 2.466 2.180 3.173 . 0 0 "[ . 1 .]" 1
74 1 18 PHE H 1 18 PHE HA 2.500 . 3.000 2.842 2.821 2.868 . 0 0 "[ . 1 .]" 1
75 1 18 PHE H 1 18 PHE HB2 2.200 . 2.700 2.598 2.097 2.746 0.046 15 0 "[ . 1 .]" 1
76 1 18 PHE H 1 18 PHE HB3 2.200 . 2.700 2.528 2.350 2.908 0.208 10 0 "[ . 1 .]" 1
77 1 18 PHE H 2 17 VAL HB 3.500 2.500 4.500 4.613 4.548 4.704 0.204 3 0 "[ . 1 .]" 1
78 1 18 PHE H 2 17 VAL MG2 3.500 2.500 4.500 3.971 3.527 4.460 . 0 0 "[ . 1 .]" 1
79 1 18 PHE HA 1 19 ILE H 3.000 2.500 3.500 3.523 3.502 3.558 0.058 9 0 "[ . 1 .]" 1
80 1 18 PHE HA 1 21 ARG H 3.000 2.500 3.500 3.540 3.484 3.634 0.134 8 0 "[ . 1 .]" 1
81 1 18 PHE QD 2 17 VAL MG2 3.000 . 3.500 2.657 2.143 3.486 . 0 0 "[ . 1 .]" 1
82 1 19 ILE H 1 19 ILE HA 2.500 . 3.000 2.834 2.820 2.849 . 0 0 "[ . 1 .]" 1
83 1 19 ILE HA 1 20 TYR H 3.000 2.500 3.500 3.534 3.510 3.567 0.067 15 0 "[ . 1 .]" 1
84 1 19 ILE HA 1 22 LYS H 3.000 2.500 3.500 3.418 3.167 3.527 0.027 14 0 "[ . 1 .]" 1
85 1 20 TYR H 1 20 TYR HA 2.500 . 3.000 2.833 2.816 2.846 . 0 0 "[ . 1 .]" 1
86 1 20 TYR HA 1 21 ARG H 3.000 2.500 3.500 3.544 3.526 3.590 0.090 8 0 "[ . 1 .]" 1
87 1 21 ARG H 1 21 ARG HA 2.500 . 3.000 2.843 2.830 2.861 . 0 0 "[ . 1 .]" 1
88 1 21 ARG HA 1 22 LYS H 3.000 2.500 3.500 3.525 3.510 3.541 0.041 14 0 "[ . 1 .]" 1
89 1 22 LYS H 1 22 LYS HA 2.500 . 3.000 2.832 2.811 2.856 . 0 0 "[ . 1 .]" 1
90 2 3 ARG HA 2 6 LEU H 3.000 2.500 3.500 3.421 3.149 3.995 0.495 5 0 "[ . 1 .]" 1
91 2 4 LEU HA 2 7 LEU H 3.000 2.500 3.500 3.446 3.318 3.528 0.028 14 0 "[ . 1 .]" 1
92 2 5 TRP H 2 6 LEU H 2.500 . 3.000 2.679 2.594 2.732 . 0 0 "[ . 1 .]" 1
93 2 5 TRP HA 2 6 LEU H 3.000 2.500 3.500 3.528 3.505 3.572 0.072 6 0 "[ . 1 .]" 1
94 2 5 TRP HA 2 8 THR H 3.000 2.500 3.500 3.555 3.497 3.614 0.114 8 0 "[ . 1 .]" 1
95 2 6 LEU H 2 7 LEU H 2.500 . 3.000 2.728 2.681 2.774 . 0 0 "[ . 1 .]" 1
96 2 6 LEU HA 2 9 ILE H 3.000 2.500 3.500 3.454 3.319 3.614 0.114 11 0 "[ . 1 .]" 1
97 2 7 LEU H 2 8 THR H 2.500 . 3.000 2.720 2.656 2.758 . 0 0 "[ . 1 .]" 1
98 2 7 LEU HA 2 8 THR H 3.000 2.500 3.500 3.504 3.481 3.526 0.026 11 0 "[ . 1 .]" 1
99 2 7 LEU HA 2 10 LEU H 3.000 2.500 3.500 3.579 3.445 3.712 0.212 9 0 "[ . 1 .]" 1
100 2 8 THR H 2 9 ILE H 2.500 . 3.000 2.689 2.616 2.789 . 0 0 "[ . 1 .]" 1
101 2 8 THR HA 2 9 ILE H 3.000 2.500 3.500 3.482 3.460 3.519 0.019 9 0 "[ . 1 .]" 1
102 2 8 THR HB 2 9 ILE MD 4.000 3.500 4.500 3.627 3.441 4.348 0.059 9 0 "[ . 1 .]" 1
103 2 8 THR HG1 2 9 ILE MD 4.000 3.500 4.500 3.823 3.438 4.493 0.062 3 0 "[ . 1 .]" 1
104 2 9 ILE H 2 10 LEU H 2.500 . 3.000 2.817 2.760 2.929 . 0 0 "[ . 1 .]" 1
105 2 9 ILE H 3 8 THR MG 3.500 2.500 4.500 4.793 4.720 5.117 0.617 11 1 "[ . 1+ .]" 1
106 2 9 ILE HA 2 10 LEU H 3.000 2.500 3.500 3.551 3.522 3.618 0.118 12 0 "[ . 1 .]" 1
107 2 10 LEU H 2 11 VAL QG 3.500 3.000 4.000 3.114 3.016 3.262 . 0 0 "[ . 1 .]" 1
108 2 10 LEU HA 2 13 LEU H 3.000 2.500 3.500 3.863 3.650 3.968 0.468 6 0 "[ . 1 .]" 1
109 2 10 LEU HA 2 13 LEU MD1 3.700 3.200 4.200 3.999 3.166 4.342 0.142 14 0 "[ . 1 .]" 1
110 2 10 LEU HA 2 14 ILE MD 4.500 4.000 5.000 4.662 4.418 5.035 0.035 14 0 "[ . 1 .]" 1
111 2 11 VAL H 2 11 VAL QG 2.000 . 2.500 1.555 1.482 1.672 0.018 13 0 "[ . 1 .]" 1
112 2 11 VAL HA 2 13 LEU H 3.500 3.000 4.000 4.090 3.955 4.181 0.181 14 0 "[ . 1 .]" 1
113 2 11 VAL HA 2 14 ILE H 3.700 3.200 4.200 3.993 3.226 4.302 0.102 3 0 "[ . 1 .]" 1
114 2 11 VAL HA 2 14 ILE MD 3.000 2.500 3.500 2.667 2.355 3.301 0.145 5 0 "[ . 1 .]" 1
115 2 11 VAL QG 2 12 LEU H 3.000 2.500 3.500 2.043 1.943 2.208 0.557 14 8 "[ - * ** **+*]" 1
116 2 11 VAL QG 3 11 VAL H 4.000 3.000 5.000 3.910 3.659 4.259 . 0 0 "[ . 1 .]" 1
117 2 12 LEU H 2 12 LEU HB2 2.300 . 2.800 2.430 2.116 2.870 0.070 11 0 "[ . 1 .]" 1
118 2 12 LEU H 2 12 LEU HB3 2.300 . 2.800 2.584 2.184 2.856 0.056 6 0 "[ . 1 .]" 1
119 2 12 LEU H 2 13 LEU H 2.500 . 3.000 2.638 2.471 2.731 . 0 0 "[ . 1 .]" 1
120 2 12 LEU H 2 14 ILE MD 4.500 4.000 5.000 4.542 4.128 5.208 0.208 2 0 "[ . 1 .]" 1
121 2 12 LEU H 3 10 LEU QB 4.000 3.000 5.000 5.851 5.661 6.023 1.023 8 15 [*******+**-****] 1
122 2 12 LEU QB 3 8 THR MG 4.000 3.000 5.000 4.888 4.489 5.209 0.209 12 0 "[ . 1 .]" 1
123 2 12 LEU QD 3 10 LEU H 3.500 2.500 4.500 4.883 4.594 4.981 0.481 14 0 "[ . 1 .]" 1
124 2 12 LEU QD 3 11 VAL H 4.000 3.000 5.000 4.204 3.622 4.432 . 0 0 "[ . 1 .]" 1
125 2 12 LEU MD2 2 15 PRO HD2 3.500 3.000 4.000 3.458 3.277 4.042 0.042 12 0 "[ . 1 .]" 1
126 2 12 LEU MD2 2 15 PRO HD3 3.500 3.000 4.000 3.727 3.629 3.860 . 0 0 "[ . 1 .]" 1
127 2 12 LEU MD2 2 15 PRO QG 2.500 . 3.000 2.685 2.516 2.987 . 0 0 "[ . 1 .]" 1
128 2 13 LEU MD2 2 16 LEU H 4.000 3.500 4.500 4.077 3.533 4.523 0.023 13 0 "[ . 1 .]" 1
129 2 13 LEU MD2 2 17 VAL H 4.500 4.000 5.000 4.795 4.422 5.194 0.194 3 0 "[ . 1 .]" 1
130 2 13 LEU HG 2 14 ILE MD 4.000 3.500 4.500 4.480 4.130 4.879 0.379 3 0 "[ . 1 .]" 1
131 2 14 ILE H 2 16 LEU H 4.000 3.500 4.500 4.584 4.539 4.669 0.169 9 0 "[ . 1 .]" 1
132 2 14 ILE H 2 16 LEU MD1 4.000 3.500 4.500 4.664 4.578 4.766 0.266 3 0 "[ . 1 .]" 1
133 2 14 ILE H 3 14 ILE HB 3.500 2.500 4.500 5.321 5.027 5.488 0.988 6 15 [*****+****-****] 1
134 2 14 ILE H 3 14 ILE QG 2.500 . 3.500 4.118 3.632 4.265 0.765 7 13 "[******+*** -**]" 1
135 2 14 ILE HA 2 16 LEU H 4.000 3.500 4.500 3.392 3.341 3.513 0.159 9 0 "[ . 1 .]" 1
136 2 14 ILE HA 2 17 VAL H 3.500 3.000 4.000 3.751 3.245 3.999 . 0 0 "[ . 1 .]" 1
137 2 15 PRO HA 2 18 PHE H 3.000 2.500 3.500 3.496 3.338 3.588 0.088 15 0 "[ . 1 .]" 1
138 2 15 PRO HA 3 14 ILE MG 3.000 . 3.500 2.250 2.047 2.563 . 0 0 "[ . 1 .]" 1
139 2 15 PRO QG 3 14 ILE MG 3.000 . 3.500 3.735 3.503 3.817 0.317 1 0 "[ . 1 .]" 1
140 2 16 LEU H 2 17 VAL H 2.500 . 3.000 2.793 2.749 2.835 . 0 0 "[ . 1 .]" 1
141 2 16 LEU H 2 17 VAL MG1 3.800 3.300 4.300 4.080 3.958 4.358 0.058 3 0 "[ . 1 .]" 1
142 2 16 LEU H 2 18 PHE H 4.000 3.500 4.500 4.378 4.261 4.491 . 0 0 "[ . 1 .]" 1
143 2 16 LEU HA 2 17 VAL H 3.000 2.500 3.500 3.562 3.545 3.580 0.080 8 0 "[ . 1 .]" 1
144 2 16 LEU HA 2 19 ILE H 3.000 2.500 3.500 3.387 3.197 3.641 0.141 15 0 "[ . 1 .]" 1
145 2 17 VAL H 2 17 VAL HA 2.500 . 3.000 2.837 2.819 2.849 . 0 0 "[ . 1 .]" 1
146 2 17 VAL H 2 17 VAL HB 2.000 . 2.500 2.495 2.451 2.534 0.034 7 0 "[ . 1 .]" 1
147 2 17 VAL HA 2 18 PHE H 3.000 2.500 3.500 3.557 3.524 3.602 0.102 13 0 "[ . 1 .]" 1
148 2 17 VAL HA 2 20 TYR H 3.000 2.500 3.500 3.456 3.257 3.641 0.141 15 0 "[ . 1 .]" 1
149 2 18 PHE H 2 18 PHE HA 2.500 . 3.000 2.842 2.823 2.860 . 0 0 "[ . 1 .]" 1
150 2 18 PHE H 2 18 PHE HB2 2.200 . 2.700 2.619 2.438 2.798 0.098 1 0 "[ . 1 .]" 1
151 2 18 PHE H 2 18 PHE HB3 2.200 . 2.700 2.509 2.277 2.666 . 0 0 "[ . 1 .]" 1
152 2 18 PHE H 3 17 VAL HB 3.500 2.500 4.500 4.598 4.374 4.657 0.157 11 0 "[ . 1 .]" 1
153 2 18 PHE H 3 17 VAL MG2 3.500 2.500 4.500 3.890 3.395 4.301 . 0 0 "[ . 1 .]" 1
154 2 18 PHE HA 2 19 ILE H 3.000 2.500 3.500 3.529 3.502 3.589 0.089 15 0 "[ . 1 .]" 1
155 2 18 PHE HA 2 21 ARG H 3.000 2.500 3.500 3.552 3.451 3.628 0.128 8 0 "[ . 1 .]" 1
156 2 18 PHE QD 3 17 VAL MG2 3.000 . 3.500 2.513 2.149 3.335 . 0 0 "[ . 1 .]" 1
157 2 19 ILE H 2 19 ILE HA 2.500 . 3.000 2.835 2.823 2.850 . 0 0 "[ . 1 .]" 1
158 2 19 ILE HA 2 20 TYR H 3.000 2.500 3.500 3.533 3.508 3.555 0.055 14 0 "[ . 1 .]" 1
159 2 19 ILE HA 2 22 LYS H 3.000 2.500 3.500 3.423 3.171 3.550 0.050 13 0 "[ . 1 .]" 1
160 2 20 TYR H 2 20 TYR HA 2.500 . 3.000 2.830 2.820 2.848 . 0 0 "[ . 1 .]" 1
161 2 20 TYR HA 2 21 ARG H 3.000 2.500 3.500 3.551 3.534 3.573 0.073 8 0 "[ . 1 .]" 1
162 2 21 ARG H 2 21 ARG HA 2.500 . 3.000 2.846 2.833 2.857 . 0 0 "[ . 1 .]" 1
163 2 21 ARG HA 2 22 LYS H 3.000 2.500 3.500 3.523 3.503 3.538 0.038 9 0 "[ . 1 .]" 1
164 2 22 LYS H 2 22 LYS HA 2.500 . 3.000 2.836 2.827 2.856 . 0 0 "[ . 1 .]" 1
165 3 3 ARG HA 3 6 LEU H 3.000 2.500 3.500 3.463 3.136 4.009 0.509 2 1 "[ + . 1 .]" 1
166 3 4 LEU HA 3 7 LEU H 3.000 2.500 3.500 3.432 3.185 3.532 0.032 8 0 "[ . 1 .]" 1
167 3 5 TRP H 3 6 LEU H 2.500 . 3.000 2.671 2.546 2.742 . 0 0 "[ . 1 .]" 1
168 3 5 TRP HA 3 6 LEU H 3.000 2.500 3.500 3.527 3.498 3.576 0.076 2 0 "[ . 1 .]" 1
169 3 5 TRP HA 3 8 THR H 3.000 2.500 3.500 3.556 3.508 3.604 0.104 8 0 "[ . 1 .]" 1
170 3 6 LEU H 3 7 LEU H 2.500 . 3.000 2.727 2.678 2.825 . 0 0 "[ . 1 .]" 1
171 3 6 LEU HA 3 9 ILE H 3.000 2.500 3.500 3.512 3.453 3.562 0.062 3 0 "[ . 1 .]" 1
172 3 7 LEU H 3 8 THR H 2.500 . 3.000 2.746 2.697 2.781 . 0 0 "[ . 1 .]" 1
173 3 7 LEU HA 3 8 THR H 3.000 2.500 3.500 3.509 3.494 3.530 0.030 8 0 "[ . 1 .]" 1
174 3 7 LEU HA 3 10 LEU H 3.000 2.500 3.500 3.610 3.525 3.683 0.183 5 0 "[ . 1 .]" 1
175 3 8 THR H 3 9 ILE H 2.500 . 3.000 2.612 2.508 2.710 . 0 0 "[ . 1 .]" 1
176 3 8 THR HA 3 9 ILE H 3.000 2.500 3.500 3.454 3.404 3.486 . 0 0 "[ . 1 .]" 1
177 3 8 THR HB 3 9 ILE MD 4.000 3.500 4.500 4.092 3.455 4.674 0.174 1 0 "[ . 1 .]" 1
178 3 8 THR HG1 3 9 ILE MD 4.000 3.500 4.500 3.915 3.519 4.503 0.003 9 0 "[ . 1 .]" 1
179 3 9 ILE H 3 10 LEU H 2.500 . 3.000 2.973 2.829 3.048 0.048 9 0 "[ . 1 .]" 1
180 3 9 ILE HA 3 10 LEU H 3.000 2.500 3.500 3.590 3.539 3.621 0.121 9 0 "[ . 1 .]" 1
181 3 10 LEU H 3 11 VAL MG1 3.500 3.000 4.000 3.410 3.185 3.599 . 0 0 "[ . 1 .]" 1
182 3 10 LEU HA 3 13 LEU H 3.000 2.500 3.500 3.817 3.746 3.914 0.414 11 0 "[ . 1 .]" 1
183 3 10 LEU HA 3 13 LEU MD1 3.700 3.200 4.200 3.910 3.175 4.225 0.025 11 0 "[ . 1 .]" 1
184 3 10 LEU HA 3 14 ILE MD 4.500 4.000 5.000 4.508 3.998 4.832 0.002 4 0 "[ . 1 .]" 1
185 3 11 VAL H 3 11 VAL MG1 2.000 . 2.500 1.630 1.514 1.692 . 0 0 "[ . 1 .]" 1
186 3 11 VAL HA 3 13 LEU H 3.500 3.000 4.000 4.023 3.904 4.161 0.161 11 0 "[ . 1 .]" 1
187 3 11 VAL HA 3 14 ILE H 3.700 3.200 4.200 3.231 2.910 4.183 0.290 4 0 "[ . 1 .]" 1
188 3 11 VAL HA 3 14 ILE MD 3.000 2.500 3.500 2.901 2.211 3.207 0.289 13 0 "[ . 1 .]" 1
189 3 11 VAL MG1 3 12 LEU H 3.000 2.500 3.500 2.436 2.027 3.685 0.473 14 0 "[ . 1 .]" 1
190 3 11 VAL MG2 3 12 LEU H 3.000 2.500 3.500 2.877 1.841 3.175 0.659 12 2 "[ . 1-+ .]" 1
191 3 12 LEU H 3 12 LEU HB2 2.300 . 2.800 2.402 2.145 2.648 . 0 0 "[ . 1 .]" 1
192 3 12 LEU H 3 12 LEU HB3 2.300 . 2.800 2.611 2.320 2.836 0.036 11 0 "[ . 1 .]" 1
193 3 12 LEU H 3 13 LEU H 2.500 . 3.000 2.543 2.450 2.659 . 0 0 "[ . 1 .]" 1
194 3 12 LEU H 3 14 ILE MD 4.500 4.000 5.000 4.967 4.226 5.249 0.249 3 0 "[ . 1 .]" 1
195 3 12 LEU MD2 3 15 PRO HD2 3.500 3.000 4.000 3.893 3.435 4.076 0.076 6 0 "[ . 1 .]" 1
196 3 12 LEU MD2 3 15 PRO HD3 3.500 3.000 4.000 3.783 3.687 3.914 . 0 0 "[ . 1 .]" 1
197 3 12 LEU MD2 3 15 PRO QG 2.500 . 3.000 2.924 2.730 3.051 0.051 8 0 "[ . 1 .]" 1
198 3 13 LEU MD2 3 16 LEU H 4.000 3.500 4.500 3.983 3.662 4.310 . 0 0 "[ . 1 .]" 1
199 3 13 LEU MD2 3 17 VAL H 4.500 4.000 5.000 4.887 4.155 5.399 0.399 4 0 "[ . 1 .]" 1
200 3 13 LEU HG 3 14 ILE MD 4.000 3.500 4.500 4.489 4.174 4.762 0.262 4 0 "[ . 1 .]" 1
201 3 14 ILE H 3 16 LEU H 4.000 3.500 4.500 4.658 4.551 4.745 0.245 12 0 "[ . 1 .]" 1
202 3 14 ILE H 3 16 LEU MD1 4.000 3.500 4.500 4.660 4.565 4.947 0.447 4 0 "[ . 1 .]" 1
203 3 14 ILE HA 3 16 LEU H 4.000 3.500 4.500 3.321 3.242 3.435 0.258 3 0 "[ . 1 .]" 1
204 3 14 ILE HA 3 17 VAL H 3.500 3.000 4.000 3.707 3.324 3.982 . 0 0 "[ . 1 .]" 1
205 3 15 PRO HA 3 18 PHE H 3.000 2.500 3.500 3.394 3.214 3.612 0.112 8 0 "[ . 1 .]" 1
206 3 16 LEU H 3 17 VAL H 2.500 . 3.000 2.734 2.679 2.790 . 0 0 "[ . 1 .]" 1
207 3 16 LEU H 3 17 VAL MG1 3.800 3.300 4.300 4.034 3.864 4.209 . 0 0 "[ . 1 .]" 1
208 3 16 LEU H 3 18 PHE H 4.000 3.500 4.500 4.285 4.148 4.484 . 0 0 "[ . 1 .]" 1
209 3 16 LEU HA 3 17 VAL H 3.000 2.500 3.500 3.541 3.520 3.559 0.059 11 0 "[ . 1 .]" 1
210 3 16 LEU HA 3 19 ILE H 3.000 2.500 3.500 3.369 3.234 3.547 0.047 6 0 "[ . 1 .]" 1
211 3 17 VAL H 3 17 VAL HA 2.500 . 3.000 2.836 2.816 2.848 . 0 0 "[ . 1 .]" 1
212 3 17 VAL H 3 17 VAL HB 2.000 . 2.500 2.472 2.407 2.523 0.023 12 0 "[ . 1 .]" 1
213 3 17 VAL HA 3 18 PHE H 3.000 2.500 3.500 3.547 3.533 3.600 0.100 8 0 "[ . 1 .]" 1
214 3 17 VAL HA 3 20 TYR H 3.000 2.500 3.500 3.414 3.179 3.517 0.017 6 0 "[ . 1 .]" 1
215 3 18 PHE H 3 18 PHE HA 2.500 . 3.000 2.843 2.827 2.862 . 0 0 "[ . 1 .]" 1
216 3 18 PHE H 3 18 PHE HB2 2.200 . 2.700 2.586 2.118 2.702 0.002 9 0 "[ . 1 .]" 1
217 3 18 PHE H 3 18 PHE HB3 2.200 . 2.700 2.540 2.429 2.863 0.163 15 0 "[ . 1 .]" 1
218 3 18 PHE HA 3 19 ILE H 3.000 2.500 3.500 3.531 3.511 3.577 0.077 6 0 "[ . 1 .]" 1
219 3 18 PHE HA 3 21 ARG H 3.000 2.500 3.500 3.497 3.338 3.591 0.091 9 0 "[ . 1 .]" 1
220 3 19 ILE H 3 19 ILE HA 2.500 . 3.000 2.837 2.823 2.854 . 0 0 "[ . 1 .]" 1
221 3 19 ILE HA 3 20 TYR H 3.000 2.500 3.500 3.531 3.507 3.549 0.049 10 0 "[ . 1 .]" 1
222 3 19 ILE HA 3 22 LYS H 3.000 2.500 3.500 3.437 3.278 3.628 0.128 7 0 "[ . 1 .]" 1
223 3 20 TYR H 3 20 TYR HA 2.500 . 3.000 2.833 2.815 2.850 . 0 0 "[ . 1 .]" 1
224 3 20 TYR HA 3 21 ARG H 3.000 2.500 3.500 3.544 3.519 3.587 0.087 7 0 "[ . 1 .]" 1
225 3 21 ARG H 3 21 ARG HA 2.500 . 3.000 2.843 2.827 2.857 . 0 0 "[ . 1 .]" 1
226 3 21 ARG HA 3 22 LYS H 3.000 2.500 3.500 3.526 3.503 3.554 0.054 13 0 "[ . 1 .]" 1
227 3 22 LYS H 3 22 LYS HA 2.500 . 3.000 2.837 2.826 2.863 . 0 0 "[ . 1 .]" 1
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