NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
599019 |
2na7   |
25930 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2na7
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 234
_Distance_constraint_stats_list.Viol_count 795
_Distance_constraint_stats_list.Viol_total 1974.452
_Distance_constraint_stats_list.Viol_max 0.636
_Distance_constraint_stats_list.Viol_rms 0.0927
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0375
_Distance_constraint_stats_list.Viol_average_violations_only 0.1656
_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 LEU 1.835 0.225 7 0 "[ . 1 .]"
1 5 GLY 3.144 0.224 9 0 "[ . 1 .]"
1 6 TRP 3.172 0.224 9 0 "[ . 1 .]"
1 7 LEU 0.084 0.057 13 0 "[ . 1 .]"
1 8 SER 10.156 0.509 5 1 "[ + 1 .]"
1 9 LEU 0.718 0.148 9 0 "[ . 1 .]"
1 10 LEU 10.315 0.521 7 1 "[ . + 1 .]"
1 11 LEU 8.536 0.432 3 0 "[ . 1 .]"
1 12 LEU 8.283 0.358 13 0 "[ . 1 .]"
1 13 PRO 2.040 0.182 12 0 "[ . 1 .]"
1 14 ILE 17.626 0.451 1 0 "[ . 1 .]"
1 15 PRO 0.630 0.147 6 0 "[ . 1 .]"
1 16 LEU 6.885 0.609 14 6 "[ **- 1 **+.]"
1 17 ILE 2.690 0.358 11 0 "[ . 1 .]"
1 18 VAL 1.091 0.157 15 0 "[ . 1 .]"
1 19 TRP 0.000 0.000 . 0 "[ . 1 .]"
1 20 VAL 0.000 0.000 . 0 "[ . 1 .]"
1 21 LYS 0.000 0.000 . 0 "[ . 1 .]"
1 22 ARG 0.000 0.000 . 0 "[ . 1 .]"
2 4 LEU 1.740 0.148 12 0 "[ . 1 .]"
2 5 GLY 3.101 0.225 15 0 "[ . 1 .]"
2 6 TRP 3.101 0.225 15 0 "[ . 1 .]"
2 7 LEU 0.290 0.159 5 0 "[ . 1 .]"
2 8 SER 9.975 0.627 11 2 "[ - 1+ .]"
2 9 LEU 0.671 0.143 11 0 "[ . 1 .]"
2 10 LEU 10.129 0.432 3 0 "[ . 1 .]"
2 11 LEU 8.924 0.438 6 0 "[ . 1 .]"
2 12 LEU 9.065 0.322 12 0 "[ . 1 .]"
2 13 PRO 2.151 0.218 6 0 "[ . 1 .]"
2 14 ILE 17.293 0.444 12 0 "[ . 1 .]"
2 15 PRO 0.437 0.175 10 0 "[ . 1 .]"
2 16 LEU 7.409 0.636 15 7 "[ * .* *-* *+]"
2 17 ILE 1.730 0.157 15 0 "[ . 1 .]"
2 18 VAL 1.352 0.193 11 0 "[ . 1 .]"
2 19 TRP 0.000 0.000 . 0 "[ . 1 .]"
2 20 VAL 0.000 0.000 . 0 "[ . 1 .]"
2 21 LYS 0.000 0.000 . 0 "[ . 1 .]"
2 22 ARG 0.000 0.000 . 0 "[ . 1 .]"
3 4 LEU 1.482 0.130 3 0 "[ . 1 .]"
3 5 GLY 3.090 0.226 5 0 "[ . 1 .]"
3 6 TRP 3.090 0.226 5 0 "[ . 1 .]"
3 7 LEU 0.106 0.078 15 0 "[ . 1 .]"
3 8 SER 10.040 0.627 11 1 "[ . 1+ .]"
3 9 LEU 0.688 0.130 9 0 "[ . 1 .]"
3 10 LEU 10.570 0.438 6 0 "[ . 1 .]"
3 11 LEU 8.732 0.521 7 1 "[ . + 1 .]"
3 12 LEU 8.208 0.358 6 0 "[ . 1 .]"
3 13 PRO 1.818 0.159 10 0 "[ . 1 .]"
3 14 ILE 17.602 0.451 1 0 "[ . 1 .]"
3 15 PRO 0.894 0.199 4 0 "[ . 1 .]"
3 16 LEU 6.918 0.601 8 7 "[ *-. + * ** *]"
3 17 ILE 2.387 0.196 15 0 "[ . 1 .]"
3 18 VAL 1.566 0.358 11 0 "[ . 1 .]"
3 19 TRP 0.000 0.000 . 0 "[ . 1 .]"
3 20 VAL 0.000 0.000 . 0 "[ . 1 .]"
3 21 LYS 0.000 0.000 . 0 "[ . 1 .]"
3 22 ARG 0.000 0.000 . 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 LEU HA 1 7 LEU H 3.500 3.000 4.000 3.810 3.735 3.888 . 0 0 "[ . 1 .]" 1
2 1 4 LEU HA 1 8 SER H 4.400 3.900 4.900 5.022 4.938 5.125 0.225 7 0 "[ . 1 .]" 1
3 1 5 GLY H 1 6 TRP H 2.500 . 3.000 2.816 2.771 2.852 . 0 0 "[ . 1 .]" 1
4 1 5 GLY QA 1 6 TRP H 3.500 3.000 4.000 2.790 2.776 2.800 0.224 9 0 "[ . 1 .]" 1
5 1 5 GLY QA 1 8 SER H 3.500 3.000 4.000 3.709 3.609 3.980 . 0 0 "[ . 1 .]" 1
6 1 5 GLY QA 1 9 LEU H 4.400 3.900 4.900 4.483 4.407 4.663 . 0 0 "[ . 1 .]" 1
7 1 6 TRP H 1 7 LEU H 2.500 . 3.000 2.947 2.892 3.028 0.028 7 0 "[ . 1 .]" 1
8 1 6 TRP HA 1 7 LEU H 3.500 3.000 4.000 3.607 3.597 3.616 . 0 0 "[ . 1 .]" 1
9 1 6 TRP HA 1 9 LEU H 3.500 3.000 4.000 3.356 3.290 3.407 . 0 0 "[ . 1 .]" 1
10 1 7 LEU H 1 8 SER H 2.500 . 3.000 2.668 2.635 2.727 . 0 0 "[ . 1 .]" 1
11 1 7 LEU HA 1 8 SER H 3.500 3.000 4.000 3.493 3.466 3.509 . 0 0 "[ . 1 .]" 1
12 1 7 LEU HA 1 10 LEU H 3.500 3.000 4.000 3.607 3.453 3.893 . 0 0 "[ . 1 .]" 1
13 1 7 LEU QB 3 11 LEU MD1 3.500 2.500 4.500 2.820 2.522 3.447 . 0 0 "[ . 1 .]" 1
14 1 7 LEU MD1 2 8 SER QB 4.000 3.000 5.000 4.715 4.472 5.057 0.057 13 0 "[ . 1 .]" 1
15 1 8 SER H 1 9 LEU H 2.500 . 3.000 2.754 2.706 2.813 . 0 0 "[ . 1 .]" 1
16 1 8 SER H 3 8 SER QB 4.200 3.200 5.200 5.465 5.398 5.631 0.431 7 0 "[ . 1 .]" 1
17 1 8 SER HA 1 9 LEU H 3.500 3.000 4.000 3.530 3.502 3.553 . 0 0 "[ . 1 .]" 1
18 1 8 SER HA 1 11 LEU H 3.500 3.000 4.000 3.868 3.735 4.165 0.165 9 0 "[ . 1 .]" 1
19 1 8 SER QB 2 8 SER H 4.200 3.200 5.200 5.460 5.354 5.709 0.509 5 1 "[ + 1 .]" 1
20 1 8 SER QB 3 7 LEU MD1 4.000 3.000 5.000 4.766 4.458 5.078 0.078 15 0 "[ . 1 .]" 1
21 1 9 LEU H 1 10 LEU H 2.500 . 3.000 2.798 2.743 2.893 . 0 0 "[ . 1 .]" 1
22 1 9 LEU HA 1 10 LEU H 3.500 3.000 4.000 3.552 3.544 3.563 . 0 0 "[ . 1 .]" 1
23 1 9 LEU HA 1 12 LEU H 3.500 3.000 4.000 4.043 3.963 4.148 0.148 9 0 "[ . 1 .]" 1
24 1 10 LEU H 1 10 LEU HA 2.500 . 3.000 2.805 2.795 2.819 . 0 0 "[ . 1 .]" 1
25 1 10 LEU H 1 10 LEU QB 2.500 . 3.000 2.181 2.064 2.247 . 0 0 "[ . 1 .]" 1
26 1 10 LEU H 1 10 LEU HG 4.000 3.500 4.500 4.457 4.076 4.538 0.038 6 0 "[ . 1 .]" 1
27 1 10 LEU H 1 11 LEU H 2.500 . 3.000 2.966 2.922 3.003 0.003 6 0 "[ . 1 .]" 1
28 1 10 LEU HA 1 11 LEU H 3.400 2.900 3.900 3.577 3.557 3.600 . 0 0 "[ . 1 .]" 1
29 1 10 LEU QB 3 12 LEU H 3.500 2.500 4.500 4.775 4.634 4.858 0.358 6 0 "[ . 1 .]" 1
30 1 10 LEU MD2 3 11 LEU H 3.500 2.500 4.500 4.712 4.632 5.021 0.521 7 1 "[ . + 1 .]" 1
31 1 10 LEU HG 3 11 LEU MD1 2.500 . 3.500 3.682 3.598 3.772 0.272 4 0 "[ . 1 .]" 1
32 1 11 LEU H 1 11 LEU HA 2.500 . 3.000 2.837 2.830 2.844 . 0 0 "[ . 1 .]" 1
33 1 11 LEU H 1 11 LEU QB 3.500 3.000 4.000 2.921 2.873 2.967 0.127 3 0 "[ . 1 .]" 1
34 1 11 LEU H 1 11 LEU HG 2.000 . 2.500 1.636 1.566 1.933 . 0 0 "[ . 1 .]" 1
35 1 11 LEU H 1 12 LEU H 2.500 . 3.000 2.911 2.872 2.979 . 0 0 "[ . 1 .]" 1
36 1 11 LEU H 2 10 LEU MD2 3.500 2.500 4.500 4.670 4.592 4.764 0.264 3 0 "[ . 1 .]" 1
37 1 11 LEU HA 1 12 LEU H 3.500 3.000 4.000 3.552 3.523 3.591 . 0 0 "[ . 1 .]" 1
38 1 11 LEU HA 1 14 ILE H 3.500 3.000 4.000 3.962 3.778 4.093 0.093 4 0 "[ . 1 .]" 1
39 1 11 LEU HA 1 14 ILE MD 2.500 . 3.000 2.743 2.027 3.176 0.176 12 0 "[ . 1 .]" 1
40 1 11 LEU MD1 2 7 LEU QB 3.500 2.500 4.500 2.656 2.444 3.036 0.056 9 0 "[ . 1 .]" 1
41 1 11 LEU MD1 2 10 LEU HG 2.500 . 3.500 3.714 3.638 3.932 0.432 3 0 "[ . 1 .]" 1
42 1 12 LEU H 1 12 LEU HA 2.500 . 3.000 2.812 2.785 2.850 . 0 0 "[ . 1 .]" 1
43 1 12 LEU H 1 12 LEU HB2 3.000 2.500 3.500 2.688 2.280 3.138 0.220 1 0 "[ . 1 .]" 1
44 1 12 LEU H 1 12 LEU HB3 3.000 2.500 3.500 2.473 2.215 3.006 0.285 15 0 "[ . 1 .]" 1
45 1 12 LEU H 2 10 LEU QB 3.500 2.500 4.500 4.770 4.646 4.858 0.358 13 0 "[ . 1 .]" 1
46 1 12 LEU MD1 1 13 PRO HA 2.500 . 3.000 2.866 2.610 3.128 0.128 1 0 "[ . 1 .]" 1
47 1 12 LEU MD1 1 13 PRO QD 3.000 2.500 3.500 3.157 2.488 3.682 0.182 12 0 "[ . 1 .]" 1
48 1 13 PRO HA 1 16 LEU H 3.400 2.900 3.900 3.873 3.566 4.059 0.159 15 0 "[ . 1 .]" 1
49 1 14 ILE H 1 14 ILE HA 2.500 . 3.000 2.879 2.860 2.889 . 0 0 "[ . 1 .]" 1
50 1 14 ILE H 2 14 ILE HB 4.500 3.500 5.500 5.828 5.713 5.922 0.422 9 0 "[ . 1 .]" 1
51 1 14 ILE H 2 14 ILE QG 3.000 . 4.000 4.169 4.037 4.302 0.302 14 0 "[ . 1 .]" 1
52 1 14 ILE HA 1 17 ILE H 3.500 3.000 4.000 3.769 3.453 4.103 0.103 3 0 "[ . 1 .]" 1
53 1 14 ILE HB 3 14 ILE H 4.500 3.500 5.500 5.825 5.709 5.951 0.451 1 0 "[ . 1 .]" 1
54 1 14 ILE QG 3 14 ILE H 3.000 . 4.000 4.207 3.998 4.322 0.322 12 0 "[ . 1 .]" 1
55 1 14 ILE MG 3 15 PRO HA 3.000 . 4.000 2.404 2.019 2.936 . 0 0 "[ . 1 .]" 1
56 1 14 ILE MG 3 15 PRO QD 3.500 2.500 4.500 2.940 2.301 3.786 0.199 4 0 "[ . 1 .]" 1
57 1 15 PRO HA 1 16 LEU H 3.500 3.000 4.000 3.469 3.411 3.549 . 0 0 "[ . 1 .]" 1
58 1 15 PRO HA 1 18 VAL H 3.500 3.000 4.000 3.690 3.471 3.912 . 0 0 "[ . 1 .]" 1
59 1 15 PRO HA 2 14 ILE MG 3.000 . 4.000 2.345 2.082 2.879 . 0 0 "[ . 1 .]" 1
60 1 15 PRO QD 2 14 ILE MG 3.500 2.500 4.500 3.147 2.353 3.677 0.147 6 0 "[ . 1 .]" 1
61 1 16 LEU H 1 16 LEU HA 2.500 . 3.000 2.848 2.835 2.861 . 0 0 "[ . 1 .]" 1
62 1 16 LEU H 1 16 LEU QB 3.500 3.000 4.000 2.583 2.391 2.814 0.609 14 6 "[ **- 1 **+.]" 1
63 1 16 LEU H 1 17 ILE H 2.500 . 3.000 2.843 2.773 2.928 . 0 0 "[ . 1 .]" 1
64 1 16 LEU HA 1 17 ILE H 3.500 3.000 4.000 3.562 3.531 3.590 . 0 0 "[ . 1 .]" 1
65 1 16 LEU HA 1 19 TRP H 3.500 3.000 4.000 3.617 3.316 3.799 . 0 0 "[ . 1 .]" 1
66 1 17 ILE H 1 17 ILE HA 2.500 . 3.000 2.827 2.814 2.841 . 0 0 "[ . 1 .]" 1
67 1 17 ILE H 1 18 VAL H 2.500 . 3.000 2.851 2.685 2.960 . 0 0 "[ . 1 .]" 1
68 1 17 ILE H 3 18 VAL MG1 4.000 3.000 4.500 4.435 4.132 4.693 0.193 2 0 "[ . 1 .]" 1
69 1 17 ILE HA 1 18 VAL H 3.500 3.000 4.000 3.570 3.517 3.609 . 0 0 "[ . 1 .]" 1
70 1 17 ILE HA 1 20 VAL H 3.500 3.000 4.000 3.464 3.288 3.762 . 0 0 "[ . 1 .]" 1
71 1 17 ILE MD 2 17 ILE MG 3.500 2.500 4.000 3.602 2.400 4.114 0.114 11 0 "[ . 1 .]" 1
72 1 17 ILE MG 3 17 ILE MD 3.500 2.500 4.000 3.429 2.387 4.196 0.196 15 0 "[ . 1 .]" 1
73 1 17 ILE MG 3 18 VAL H 3.500 2.500 4.500 4.293 3.566 4.676 0.176 7 0 "[ . 1 .]" 1
74 1 17 ILE MG 3 18 VAL HA 3.500 2.500 4.000 3.944 3.506 4.358 0.358 11 0 "[ . 1 .]" 1
75 1 18 VAL H 1 18 VAL HA 2.500 . 3.000 2.838 2.821 2.855 . 0 0 "[ . 1 .]" 1
76 1 18 VAL H 1 19 TRP H 2.500 . 3.000 2.732 2.664 2.829 . 0 0 "[ . 1 .]" 1
77 1 18 VAL H 2 17 ILE MG 3.500 2.500 4.500 4.359 3.862 4.571 0.071 1 0 "[ . 1 .]" 1
78 1 18 VAL HA 1 19 TRP H 3.500 3.000 4.000 3.534 3.511 3.563 . 0 0 "[ . 1 .]" 1
79 1 18 VAL HA 1 21 LYS H 3.500 3.000 4.000 3.563 3.313 3.903 . 0 0 "[ . 1 .]" 1
80 1 18 VAL HA 2 17 ILE MG 3.500 2.500 4.000 3.922 3.664 4.119 0.119 6 0 "[ . 1 .]" 1
81 1 18 VAL MG1 2 17 ILE H 4.000 3.000 4.500 4.428 3.946 4.657 0.157 15 0 "[ . 1 .]" 1
82 1 19 TRP H 1 19 TRP HA 2.500 . 3.000 2.832 2.815 2.846 . 0 0 "[ . 1 .]" 1
83 1 19 TRP H 1 20 VAL H 2.500 . 3.000 2.754 2.668 2.923 . 0 0 "[ . 1 .]" 1
84 1 19 TRP HA 1 20 VAL H 3.500 3.000 4.000 3.549 3.530 3.596 . 0 0 "[ . 1 .]" 1
85 1 19 TRP HA 1 22 ARG H 3.500 3.000 4.000 3.506 3.316 3.660 . 0 0 "[ . 1 .]" 1
86 1 20 VAL H 1 20 VAL HA 2.500 . 3.000 2.834 2.823 2.845 . 0 0 "[ . 1 .]" 1
87 1 20 VAL H 1 21 LYS H 2.500 . 3.000 2.739 2.630 2.823 . 0 0 "[ . 1 .]" 1
88 1 20 VAL HA 1 21 LYS H 3.500 3.000 4.000 3.543 3.516 3.573 . 0 0 "[ . 1 .]" 1
89 1 21 LYS H 1 21 LYS HA 2.500 . 3.000 2.835 2.828 2.842 . 0 0 "[ . 1 .]" 1
90 1 21 LYS H 1 22 ARG H 2.500 . 3.000 2.721 2.657 2.762 . 0 0 "[ . 1 .]" 1
91 1 21 LYS HA 1 22 ARG H 3.500 3.000 4.000 3.542 3.519 3.558 . 0 0 "[ . 1 .]" 1
92 1 22 ARG H 1 22 ARG HA 2.500 . 3.000 2.837 2.820 2.844 . 0 0 "[ . 1 .]" 1
93 2 4 LEU HA 2 7 LEU H 3.500 3.000 4.000 3.817 3.737 3.930 . 0 0 "[ . 1 .]" 1
94 2 4 LEU HA 2 8 SER H 4.400 3.900 4.900 5.016 4.932 5.048 0.148 12 0 "[ . 1 .]" 1
95 2 5 GLY H 2 6 TRP H 2.500 . 3.000 2.820 2.756 2.927 . 0 0 "[ . 1 .]" 1
96 2 5 GLY QA 2 6 TRP H 3.500 3.000 4.000 2.793 2.775 2.819 0.225 15 0 "[ . 1 .]" 1
97 2 5 GLY QA 2 8 SER H 3.500 3.000 4.000 3.697 3.629 3.788 . 0 0 "[ . 1 .]" 1
98 2 5 GLY QA 2 9 LEU H 4.400 3.900 4.900 4.450 4.313 4.573 . 0 0 "[ . 1 .]" 1
99 2 6 TRP H 2 7 LEU H 2.500 . 3.000 2.948 2.915 2.967 . 0 0 "[ . 1 .]" 1
100 2 6 TRP HA 2 7 LEU H 3.500 3.000 4.000 3.608 3.585 3.625 . 0 0 "[ . 1 .]" 1
101 2 6 TRP HA 2 9 LEU H 3.500 3.000 4.000 3.350 3.207 3.528 . 0 0 "[ . 1 .]" 1
102 2 7 LEU H 2 8 SER H 2.500 . 3.000 2.666 2.602 2.726 . 0 0 "[ . 1 .]" 1
103 2 7 LEU HA 2 8 SER H 3.500 3.000 4.000 3.494 3.469 3.514 . 0 0 "[ . 1 .]" 1
104 2 7 LEU HA 2 10 LEU H 3.500 3.000 4.000 3.595 3.477 3.763 . 0 0 "[ . 1 .]" 1
105 2 7 LEU MD1 3 8 SER QB 4.000 3.000 5.000 4.831 4.727 5.159 0.159 5 0 "[ . 1 .]" 1
106 2 8 SER H 2 9 LEU H 2.500 . 3.000 2.747 2.704 2.873 . 0 0 "[ . 1 .]" 1
107 2 8 SER HA 2 9 LEU H 3.500 3.000 4.000 3.526 3.506 3.566 . 0 0 "[ . 1 .]" 1
108 2 8 SER HA 2 11 LEU H 3.500 3.000 4.000 3.845 3.703 4.051 0.051 11 0 "[ . 1 .]" 1
109 2 8 SER QB 3 8 SER H 4.200 3.200 5.200 5.479 5.291 5.827 0.627 11 1 "[ . 1+ .]" 1
110 2 9 LEU H 2 10 LEU H 2.500 . 3.000 2.786 2.729 2.834 . 0 0 "[ . 1 .]" 1
111 2 9 LEU HA 2 10 LEU H 3.500 3.000 4.000 3.548 3.525 3.568 . 0 0 "[ . 1 .]" 1
112 2 9 LEU HA 2 12 LEU H 3.500 3.000 4.000 4.041 3.955 4.143 0.143 11 0 "[ . 1 .]" 1
113 2 10 LEU H 2 10 LEU HA 2.500 . 3.000 2.804 2.788 2.809 . 0 0 "[ . 1 .]" 1
114 2 10 LEU H 2 10 LEU QB 2.500 . 3.000 2.189 2.102 2.258 . 0 0 "[ . 1 .]" 1
115 2 10 LEU H 2 10 LEU HG 4.000 3.500 4.500 4.455 4.164 4.541 0.041 6 0 "[ . 1 .]" 1
116 2 10 LEU H 2 11 LEU H 2.500 . 3.000 2.967 2.926 3.017 0.017 11 0 "[ . 1 .]" 1
117 2 10 LEU HA 2 11 LEU H 3.400 2.900 3.900 3.578 3.545 3.600 . 0 0 "[ . 1 .]" 1
118 2 11 LEU H 2 11 LEU HA 2.500 . 3.000 2.836 2.828 2.842 . 0 0 "[ . 1 .]" 1
119 2 11 LEU H 2 11 LEU QB 3.500 3.000 4.000 2.918 2.843 2.958 0.157 15 0 "[ . 1 .]" 1
120 2 11 LEU H 2 11 LEU HG 2.000 . 2.500 1.606 1.573 1.663 . 0 0 "[ . 1 .]" 1
121 2 11 LEU H 2 12 LEU H 2.500 . 3.000 2.903 2.829 3.004 0.004 8 0 "[ . 1 .]" 1
122 2 11 LEU H 3 10 LEU MD2 3.500 2.500 4.500 4.684 4.635 4.743 0.243 15 0 "[ . 1 .]" 1
123 2 11 LEU HA 2 12 LEU H 3.500 3.000 4.000 3.547 3.484 3.605 . 0 0 "[ . 1 .]" 1
124 2 11 LEU HA 2 14 ILE H 3.500 3.000 4.000 3.997 3.842 4.116 0.116 5 0 "[ . 1 .]" 1
125 2 11 LEU HA 2 14 ILE MD 2.500 . 3.000 2.695 2.360 3.191 0.191 13 0 "[ . 1 .]" 1
126 2 11 LEU MD1 3 7 LEU QB 3.500 2.500 4.500 2.885 2.509 4.465 . 0 0 "[ . 1 .]" 1
127 2 11 LEU MD1 3 10 LEU HG 2.500 . 3.500 3.745 3.634 3.938 0.438 6 0 "[ . 1 .]" 1
128 2 12 LEU H 2 12 LEU HA 2.500 . 3.000 2.816 2.795 2.857 . 0 0 "[ . 1 .]" 1
129 2 12 LEU H 2 12 LEU HB2 3.000 2.500 3.500 2.858 2.254 3.322 0.246 5 0 "[ . 1 .]" 1
130 2 12 LEU H 2 12 LEU HB3 3.000 2.500 3.500 2.371 2.178 2.930 0.322 12 0 "[ . 1 .]" 1
131 2 12 LEU H 3 10 LEU QB 3.500 2.500 4.500 4.762 4.648 4.820 0.320 8 0 "[ . 1 .]" 1
132 2 12 LEU MD1 2 13 PRO HA 2.500 . 3.000 2.857 2.599 3.120 0.120 8 0 "[ . 1 .]" 1
133 2 12 LEU MD1 2 13 PRO QD 3.000 2.500 3.500 3.272 2.532 3.718 0.218 6 0 "[ . 1 .]" 1
134 2 13 PRO HA 2 16 LEU H 3.400 2.900 3.900 3.913 3.644 4.034 0.134 12 0 "[ . 1 .]" 1
135 2 14 ILE H 2 14 ILE HA 2.500 . 3.000 2.878 2.857 2.886 . 0 0 "[ . 1 .]" 1
136 2 14 ILE H 3 14 ILE HB 4.500 3.500 5.500 5.844 5.718 5.944 0.444 12 0 "[ . 1 .]" 1
137 2 14 ILE H 3 14 ILE QG 3.000 . 4.000 4.191 4.072 4.360 0.360 2 0 "[ . 1 .]" 1
138 2 14 ILE HA 2 17 ILE H 3.500 3.000 4.000 3.791 3.387 4.025 0.025 6 0 "[ . 1 .]" 1
139 2 15 PRO HA 2 16 LEU H 3.500 3.000 4.000 3.463 3.427 3.533 . 0 0 "[ . 1 .]" 1
140 2 15 PRO HA 2 18 VAL H 3.500 3.000 4.000 3.575 3.451 3.713 . 0 0 "[ . 1 .]" 1
141 2 15 PRO HA 3 14 ILE MG 3.000 . 4.000 2.533 2.028 3.082 . 0 0 "[ . 1 .]" 1
142 2 15 PRO QD 3 14 ILE MG 3.500 2.500 4.500 3.220 2.325 3.682 0.175 10 0 "[ . 1 .]" 1
143 2 16 LEU H 2 16 LEU HA 2.500 . 3.000 2.851 2.838 2.869 . 0 0 "[ . 1 .]" 1
144 2 16 LEU H 2 16 LEU QB 3.500 3.000 4.000 2.544 2.364 2.771 0.636 15 7 "[ * .* *-* *+]" 1
145 2 16 LEU H 2 17 ILE H 2.500 . 3.000 2.828 2.770 2.938 . 0 0 "[ . 1 .]" 1
146 2 16 LEU HA 2 17 ILE H 3.500 3.000 4.000 3.560 3.539 3.599 . 0 0 "[ . 1 .]" 1
147 2 16 LEU HA 2 19 TRP H 3.500 3.000 4.000 3.528 3.275 3.715 . 0 0 "[ . 1 .]" 1
148 2 17 ILE H 2 17 ILE HA 2.500 . 3.000 2.832 2.820 2.850 . 0 0 "[ . 1 .]" 1
149 2 17 ILE H 2 18 VAL H 2.500 . 3.000 2.788 2.660 2.894 . 0 0 "[ . 1 .]" 1
150 2 17 ILE HA 2 18 VAL H 3.500 3.000 4.000 3.553 3.522 3.593 . 0 0 "[ . 1 .]" 1
151 2 17 ILE HA 2 20 VAL H 3.500 3.000 4.000 3.547 3.323 3.818 . 0 0 "[ . 1 .]" 1
152 2 17 ILE MD 3 17 ILE MG 3.500 2.500 4.000 3.518 2.483 4.066 0.066 10 0 "[ . 1 .]" 1
153 2 18 VAL H 2 18 VAL HA 2.500 . 3.000 2.835 2.826 2.846 . 0 0 "[ . 1 .]" 1
154 2 18 VAL H 2 19 TRP H 2.500 . 3.000 2.726 2.661 2.797 . 0 0 "[ . 1 .]" 1
155 2 18 VAL H 3 17 ILE MG 3.500 2.500 4.500 4.414 4.030 4.693 0.193 11 0 "[ . 1 .]" 1
156 2 18 VAL HA 2 19 TRP H 3.500 3.000 4.000 3.532 3.511 3.547 . 0 0 "[ . 1 .]" 1
157 2 18 VAL HA 2 21 LYS H 3.500 3.000 4.000 3.658 3.388 3.931 . 0 0 "[ . 1 .]" 1
158 2 18 VAL HA 3 17 ILE MG 3.500 2.500 4.000 3.570 2.669 4.089 0.089 13 0 "[ . 1 .]" 1
159 2 18 VAL MG1 3 17 ILE H 4.000 3.000 4.500 4.532 4.203 4.631 0.131 15 0 "[ . 1 .]" 1
160 2 19 TRP H 2 19 TRP HA 2.500 . 3.000 2.828 2.810 2.843 . 0 0 "[ . 1 .]" 1
161 2 19 TRP H 2 20 VAL H 2.500 . 3.000 2.797 2.686 2.943 . 0 0 "[ . 1 .]" 1
162 2 19 TRP HA 2 20 VAL H 3.500 3.000 4.000 3.560 3.529 3.594 . 0 0 "[ . 1 .]" 1
163 2 19 TRP HA 2 22 ARG H 3.500 3.000 4.000 3.528 3.421 3.785 . 0 0 "[ . 1 .]" 1
164 2 20 VAL H 2 20 VAL HA 2.500 . 3.000 2.833 2.827 2.841 . 0 0 "[ . 1 .]" 1
165 2 20 VAL H 2 21 LYS H 2.500 . 3.000 2.753 2.684 2.798 . 0 0 "[ . 1 .]" 1
166 2 20 VAL HA 2 21 LYS H 3.500 3.000 4.000 3.543 3.531 3.565 . 0 0 "[ . 1 .]" 1
167 2 21 LYS H 2 21 LYS HA 2.500 . 3.000 2.835 2.817 2.847 . 0 0 "[ . 1 .]" 1
168 2 21 LYS H 2 22 ARG H 2.500 . 3.000 2.733 2.631 2.943 . 0 0 "[ . 1 .]" 1
169 2 21 LYS HA 2 22 ARG H 3.500 3.000 4.000 3.543 3.510 3.601 . 0 0 "[ . 1 .]" 1
170 2 22 ARG H 2 22 ARG HA 2.500 . 3.000 2.835 2.817 2.847 . 0 0 "[ . 1 .]" 1
171 3 4 LEU HA 3 7 LEU H 3.500 3.000 4.000 3.805 3.600 3.909 . 0 0 "[ . 1 .]" 1
172 3 4 LEU HA 3 8 SER H 4.400 3.900 4.900 4.984 4.674 5.030 0.130 3 0 "[ . 1 .]" 1
173 3 5 GLY H 3 6 TRP H 2.500 . 3.000 2.823 2.758 2.863 . 0 0 "[ . 1 .]" 1
174 3 5 GLY QA 3 6 TRP H 3.500 3.000 4.000 2.794 2.774 2.807 0.226 5 0 "[ . 1 .]" 1
175 3 5 GLY QA 3 8 SER H 3.500 3.000 4.000 3.649 3.430 3.728 . 0 0 "[ . 1 .]" 1
176 3 5 GLY QA 3 9 LEU H 4.400 3.900 4.900 4.448 4.245 4.639 . 0 0 "[ . 1 .]" 1
177 3 6 TRP H 3 7 LEU H 2.500 . 3.000 2.922 2.722 2.963 . 0 0 "[ . 1 .]" 1
178 3 6 TRP HA 3 7 LEU H 3.500 3.000 4.000 3.601 3.532 3.622 . 0 0 "[ . 1 .]" 1
179 3 6 TRP HA 3 9 LEU H 3.500 3.000 4.000 3.363 3.215 3.493 . 0 0 "[ . 1 .]" 1
180 3 7 LEU H 3 8 SER H 2.500 . 3.000 2.655 2.576 2.749 . 0 0 "[ . 1 .]" 1
181 3 7 LEU HA 3 8 SER H 3.500 3.000 4.000 3.490 3.466 3.521 . 0 0 "[ . 1 .]" 1
182 3 7 LEU HA 3 10 LEU H 3.500 3.000 4.000 3.627 3.454 3.855 . 0 0 "[ . 1 .]" 1
183 3 8 SER H 3 9 LEU H 2.500 . 3.000 2.756 2.716 2.821 . 0 0 "[ . 1 .]" 1
184 3 8 SER HA 3 9 LEU H 3.500 3.000 4.000 3.528 3.506 3.555 . 0 0 "[ . 1 .]" 1
185 3 8 SER HA 3 11 LEU H 3.500 3.000 4.000 3.871 3.652 4.084 0.084 9 0 "[ . 1 .]" 1
186 3 9 LEU H 3 10 LEU H 2.500 . 3.000 2.794 2.736 2.883 . 0 0 "[ . 1 .]" 1
187 3 9 LEU HA 3 10 LEU H 3.500 3.000 4.000 3.547 3.528 3.565 . 0 0 "[ . 1 .]" 1
188 3 9 LEU HA 3 12 LEU H 3.500 3.000 4.000 4.045 3.986 4.130 0.130 9 0 "[ . 1 .]" 1
189 3 10 LEU H 3 10 LEU HA 2.500 . 3.000 2.805 2.791 2.820 . 0 0 "[ . 1 .]" 1
190 3 10 LEU H 3 10 LEU QB 2.500 . 3.000 2.162 2.048 2.230 . 0 0 "[ . 1 .]" 1
191 3 10 LEU H 3 10 LEU HG 4.000 3.500 4.500 4.395 4.042 4.534 0.034 3 0 "[ . 1 .]" 1
192 3 10 LEU H 3 11 LEU H 2.500 . 3.000 2.966 2.915 3.008 0.008 7 0 "[ . 1 .]" 1
193 3 10 LEU HA 3 11 LEU H 3.400 2.900 3.900 3.577 3.556 3.593 . 0 0 "[ . 1 .]" 1
194 3 11 LEU H 3 11 LEU HA 2.500 . 3.000 2.836 2.826 2.847 . 0 0 "[ . 1 .]" 1
195 3 11 LEU H 3 11 LEU QB 3.500 3.000 4.000 2.885 2.669 2.946 0.331 9 0 "[ . 1 .]" 1
196 3 11 LEU H 3 11 LEU HG 2.000 . 2.500 1.622 1.573 1.825 . 0 0 "[ . 1 .]" 1
197 3 11 LEU H 3 12 LEU H 2.500 . 3.000 2.896 2.857 2.959 . 0 0 "[ . 1 .]" 1
198 3 11 LEU HA 3 12 LEU H 3.500 3.000 4.000 3.547 3.525 3.573 . 0 0 "[ . 1 .]" 1
199 3 11 LEU HA 3 14 ILE H 3.500 3.000 4.000 4.028 3.887 4.155 0.155 11 0 "[ . 1 .]" 1
200 3 11 LEU HA 3 14 ILE MD 2.500 . 3.000 2.578 2.016 3.124 0.124 9 0 "[ . 1 .]" 1
201 3 12 LEU H 3 12 LEU HA 2.500 . 3.000 2.813 2.795 2.836 . 0 0 "[ . 1 .]" 1
202 3 12 LEU H 3 12 LEU HB2 3.000 2.500 3.500 2.698 2.279 3.226 0.221 6 0 "[ . 1 .]" 1
203 3 12 LEU H 3 12 LEU HB3 3.000 2.500 3.500 2.469 2.178 2.969 0.322 9 0 "[ . 1 .]" 1
204 3 12 LEU MD1 3 13 PRO HA 2.500 . 3.000 2.835 2.611 3.062 0.062 15 0 "[ . 1 .]" 1
205 3 12 LEU MD1 3 13 PRO QD 3.000 2.500 3.500 3.207 2.518 3.659 0.159 10 0 "[ . 1 .]" 1
206 3 13 PRO HA 3 16 LEU H 3.400 2.900 3.900 3.899 3.687 4.029 0.129 1 0 "[ . 1 .]" 1
207 3 14 ILE H 3 14 ILE HA 2.500 . 3.000 2.879 2.855 2.893 . 0 0 "[ . 1 .]" 1
208 3 14 ILE HA 3 17 ILE H 3.500 3.000 4.000 3.838 3.603 4.137 0.137 2 0 "[ . 1 .]" 1
209 3 15 PRO HA 3 16 LEU H 3.500 3.000 4.000 3.475 3.415 3.546 . 0 0 "[ . 1 .]" 1
210 3 15 PRO HA 3 18 VAL H 3.500 3.000 4.000 3.658 3.210 3.970 . 0 0 "[ . 1 .]" 1
211 3 16 LEU H 3 16 LEU HA 2.500 . 3.000 2.848 2.828 2.860 . 0 0 "[ . 1 .]" 1
212 3 16 LEU H 3 16 LEU QB 3.500 3.000 4.000 2.581 2.399 2.925 0.601 8 7 "[ *-. + * ** *]" 1
213 3 16 LEU H 3 17 ILE H 2.500 . 3.000 2.859 2.748 2.984 . 0 0 "[ . 1 .]" 1
214 3 16 LEU HA 3 17 ILE H 3.500 3.000 4.000 3.568 3.527 3.605 . 0 0 "[ . 1 .]" 1
215 3 16 LEU HA 3 19 TRP H 3.500 3.000 4.000 3.565 3.271 3.871 . 0 0 "[ . 1 .]" 1
216 3 17 ILE H 3 17 ILE HA 2.500 . 3.000 2.831 2.810 2.861 . 0 0 "[ . 1 .]" 1
217 3 17 ILE H 3 18 VAL H 2.500 . 3.000 2.819 2.627 2.988 . 0 0 "[ . 1 .]" 1
218 3 17 ILE HA 3 18 VAL H 3.500 3.000 4.000 3.560 3.505 3.618 . 0 0 "[ . 1 .]" 1
219 3 17 ILE HA 3 20 VAL H 3.500 3.000 4.000 3.515 3.241 3.845 . 0 0 "[ . 1 .]" 1
220 3 18 VAL H 3 18 VAL HA 2.500 . 3.000 2.836 2.815 2.859 . 0 0 "[ . 1 .]" 1
221 3 18 VAL H 3 19 TRP H 2.500 . 3.000 2.726 2.629 2.797 . 0 0 "[ . 1 .]" 1
222 3 18 VAL HA 3 19 TRP H 3.500 3.000 4.000 3.532 3.506 3.551 . 0 0 "[ . 1 .]" 1
223 3 18 VAL HA 3 21 LYS H 3.500 3.000 4.000 3.605 3.366 3.908 . 0 0 "[ . 1 .]" 1
224 3 19 TRP H 3 19 TRP HA 2.500 . 3.000 2.830 2.816 2.848 . 0 0 "[ . 1 .]" 1
225 3 19 TRP H 3 20 VAL H 2.500 . 3.000 2.782 2.684 2.933 . 0 0 "[ . 1 .]" 1
226 3 19 TRP HA 3 20 VAL H 3.500 3.000 4.000 3.557 3.533 3.597 . 0 0 "[ . 1 .]" 1
227 3 19 TRP HA 3 22 ARG H 3.500 3.000 4.000 3.459 3.343 3.572 . 0 0 "[ . 1 .]" 1
228 3 20 VAL H 3 20 VAL HA 2.500 . 3.000 2.836 2.827 2.844 . 0 0 "[ . 1 .]" 1
229 3 20 VAL H 3 21 LYS H 2.500 . 3.000 2.734 2.656 2.787 . 0 0 "[ . 1 .]" 1
230 3 20 VAL HA 3 21 LYS H 3.500 3.000 4.000 3.541 3.520 3.564 . 0 0 "[ . 1 .]" 1
231 3 21 LYS H 3 21 LYS HA 2.500 . 3.000 2.838 2.831 2.848 . 0 0 "[ . 1 .]" 1
232 3 21 LYS H 3 22 ARG H 2.500 . 3.000 2.702 2.666 2.736 . 0 0 "[ . 1 .]" 1
233 3 21 LYS HA 3 22 ARG H 3.500 3.000 4.000 3.538 3.522 3.556 . 0 0 "[ . 1 .]" 1
234 3 22 ARG H 3 22 ARG HA 2.500 . 3.000 2.837 2.829 2.845 . 0 0 "[ . 1 .]" 1
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