NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
595129 |
2mxb   |
25396 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mxb
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 222
_Distance_constraint_stats_list.Viol_count 588
_Distance_constraint_stats_list.Viol_total 1314.734
_Distance_constraint_stats_list.Viol_max 0.549
_Distance_constraint_stats_list.Viol_rms 0.0524
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0148
_Distance_constraint_stats_list.Viol_average_violations_only 0.1118
_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 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 SER 0.347 0.075 9 0 "[ . 1 . 2]"
1 3 GLU 0.347 0.075 9 0 "[ . 1 . 2]"
1 4 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 ALA 1.822 0.190 11 0 "[ . 1 . 2]"
1 6 SER 1.829 0.190 11 0 "[ . 1 . 2]"
1 7 LEU 2.079 0.225 12 0 "[ . 1 . 2]"
1 8 LEU 5.842 0.285 11 0 "[ . 1 . 2]"
1 9 THR 6.731 0.318 7 0 "[ . 1 . 2]"
1 10 ALA 10.276 0.486 19 0 "[ . 1 . 2]"
1 11 SER 11.279 0.486 19 0 "[ . 1 . 2]"
1 12 ASP 6.905 0.401 15 0 "[ . 1 . 2]"
1 13 LEU 2.249 0.299 7 0 "[ . 1 . 2]"
1 14 ASP 2.431 0.340 17 0 "[ . 1 . 2]"
1 16 LEU 1.335 0.171 11 0 "[ . 1 . 2]"
1 17 ILE 0.151 0.069 6 0 "[ . 1 . 2]"
1 18 LEU 3.772 0.276 9 0 "[ . 1 . 2]"
1 19 THR 1.191 0.141 16 0 "[ . 1 . 2]"
1 20 LEU 0.480 0.156 15 0 "[ . 1 . 2]"
1 21 SER 1.256 0.141 16 0 "[ . 1 . 2]"
1 22 LEU 4.064 0.157 15 0 "[ . 1 . 2]"
1 23 ILE 4.840 0.305 20 0 "[ . 1 . 2]"
1 24 LEU 5.806 0.286 8 0 "[ . 1 . 2]"
1 25 VAL 4.754 0.305 20 0 "[ . 1 . 2]"
1 26 LEU 3.923 0.207 4 0 "[ . 1 . 2]"
1 27 ILE 0.021 0.014 7 0 "[ . 1 . 2]"
1 28 SER 5.504 0.286 8 0 "[ . 1 . 2]"
1 29 LEU 1.704 0.094 19 0 "[ . 1 . 2]"
1 30 LEU 1.111 0.188 20 0 "[ . 1 . 2]"
1 31 LEU 3.915 0.237 17 0 "[ . 1 . 2]"
1 32 THR 0.129 0.044 18 0 "[ . 1 . 2]"
1 33 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 LEU 10.139 0.549 15 1 "[ . 1 + 2]"
1 35 ALA 0.943 0.139 10 0 "[ . 1 . 2]"
1 36 LEU 8.132 0.549 15 1 "[ . 1 + 2]"
1 37 LEU 0.086 0.062 1 0 "[ . 1 . 2]"
1 38 SER 0.938 0.104 20 0 "[ . 1 . 2]"
1 39 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 ARG 0.070 0.045 2 0 "[ . 1 . 2]"
1 41 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 43 LEU 0.126 0.126 5 0 "[ . 1 . 2]"
1 44 GLN 0.386 0.084 10 0 "[ . 1 . 2]"
1 45 GLN 0.275 0.072 11 0 "[ . 1 . 2]"
1 46 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 47 ILE 0.340 0.214 10 0 "[ . 1 . 2]"
1 48 TRP 0.287 0.214 10 0 "[ . 1 . 2]"
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 MET HB3 1 3 GLU H 3.708 . 3.708 2.961 2.015 3.679 . 0 0 "[ . 1 . 2]" 1
2 1 2 SER HA 1 3 GLU H 3.323 . 3.323 3.155 2.850 3.397 0.074 7 0 "[ . 1 . 2]" 1
3 1 2 SER HB3 1 3 GLU H 4.125 . 4.125 3.955 3.425 4.200 0.075 9 0 "[ . 1 . 2]" 1
4 1 4 PRO HA 1 5 ALA H 4.962 . 4.962 2.232 2.176 2.332 . 0 0 "[ . 1 . 2]" 1
5 1 5 ALA HA 1 6 SER H 3.225 . 3.225 3.316 3.293 3.415 0.190 11 0 "[ . 1 . 2]" 1
6 1 5 ALA MB 1 6 SER H 4.161 . 4.161 3.187 2.869 3.265 . 0 0 "[ . 1 . 2]" 1
7 1 6 SER H 1 7 LEU H . . 3.615 2.599 2.440 2.853 . 0 0 "[ . 1 . 2]" 1
8 1 6 SER H 1 8 LEU H 4.719 . 4.719 4.451 3.917 4.652 . 0 0 "[ . 1 . 2]" 1
9 1 6 SER HA 1 7 LEU H 3.568 . 3.568 3.514 3.470 3.575 0.007 11 0 "[ . 1 . 2]" 1
10 1 6 SER HB3 1 7 LEU H 4.519 . 4.519 3.532 2.724 4.239 . 0 0 "[ . 1 . 2]" 1
11 1 7 LEU H 1 7 LEU HB3 3.216 . 3.216 3.208 2.999 3.441 0.225 12 0 "[ . 1 . 2]" 1
12 1 7 LEU H 1 7 LEU MD2 5.074 . 5.074 4.028 2.124 4.233 . 0 0 "[ . 1 . 2]" 1
13 1 7 LEU H 1 7 LEU HG 3.931 . 3.931 3.795 3.408 4.109 0.178 11 0 "[ . 1 . 2]" 1
14 1 7 LEU H 1 8 LEU H . . 3.690 2.815 2.637 2.943 . 0 0 "[ . 1 . 2]" 1
15 1 7 LEU HA 1 8 LEU H 3.533 . 3.533 3.558 3.516 3.570 0.037 10 0 "[ . 1 . 2]" 1
16 1 7 LEU HB3 1 8 LEU H 3.012 . 3.012 2.651 2.399 3.115 0.103 11 0 "[ . 1 . 2]" 1
17 1 8 LEU H 1 8 LEU MD1 5.748 . 5.748 2.816 1.818 4.187 . 0 0 "[ . 1 . 2]" 1
18 1 8 LEU H 1 8 LEU MD2 4.437 . 4.437 3.547 1.728 4.185 0.072 4 0 "[ . 1 . 2]" 1
19 1 8 LEU H 1 8 LEU HG 3.529 . 3.529 3.013 2.313 3.814 0.285 11 0 "[ . 1 . 2]" 1
20 1 8 LEU HA 1 9 THR H 3.362 . 3.362 3.508 3.358 3.556 0.194 19 0 "[ . 1 . 2]" 1
21 1 8 LEU HB3 1 9 THR H 4.115 . 4.115 3.525 2.745 3.998 . 0 0 "[ . 1 . 2]" 1
22 1 8 LEU MD1 1 11 SER H 5.932 . 5.932 5.695 3.943 6.089 0.157 3 0 "[ . 1 . 2]" 1
23 1 8 LEU MD2 1 9 THR H 5.398 . 5.398 4.521 3.854 4.953 . 0 0 "[ . 1 . 2]" 1
24 1 8 LEU MD2 1 10 ALA H 6.000 . 6.000 5.623 4.527 6.086 0.086 5 0 "[ . 1 . 2]" 1
25 1 8 LEU MD2 1 11 SER H 6.000 . 6.000 5.369 3.838 6.084 0.084 20 0 "[ . 1 . 2]" 1
26 1 9 THR H 1 9 THR MG 4.523 . 4.523 3.635 2.471 3.816 . 0 0 "[ . 1 . 2]" 1
27 1 9 THR H 1 10 ALA H 3.795 . 3.795 2.587 2.167 2.734 . 0 0 "[ . 1 . 2]" 1
28 1 9 THR HA 1 10 ALA H 3.218 . 3.218 3.409 3.303 3.536 0.318 7 0 "[ . 1 . 2]" 1
29 1 9 THR MG 1 10 ALA H 5.906 . 5.906 4.037 3.631 4.301 . 0 0 "[ . 1 . 2]" 1
30 1 10 ALA HA 1 11 SER H 3.073 . 3.073 3.382 3.149 3.559 0.486 19 0 "[ . 1 . 2]" 1
31 1 10 ALA MB 1 11 SER H 4.091 . 4.091 2.886 2.175 3.443 . 0 0 "[ . 1 . 2]" 1
32 1 10 ALA MB 1 12 ASP H 5.176 . 5.176 4.289 3.885 5.307 0.131 13 0 "[ . 1 . 2]" 1
33 1 11 SER H 1 11 SER HB3 3.381 . 3.381 2.574 2.154 3.479 0.098 13 0 "[ . 1 . 2]" 1
34 1 11 SER H 1 12 ASP H . . 3.737 2.544 2.227 3.162 . 0 0 "[ . 1 . 2]" 1
35 1 11 SER HA 1 12 ASP H 3.121 . 3.121 3.327 3.269 3.522 0.401 15 0 "[ . 1 . 2]" 1
36 1 11 SER HB3 1 12 ASP H 3.849 . 3.849 3.366 1.962 3.862 0.013 4 0 "[ . 1 . 2]" 1
37 1 12 ASP H 1 12 ASP HB2 3.441 . 3.441 2.480 2.081 3.216 . 0 0 "[ . 1 . 2]" 1
38 1 12 ASP H 1 12 ASP HB3 3.687 . 3.687 3.247 2.470 3.832 0.145 2 0 "[ . 1 . 2]" 1
39 1 12 ASP H 1 13 LEU H 3.359 . 3.359 2.500 1.837 2.867 . 0 0 "[ . 1 . 2]" 1
40 1 12 ASP HA 1 13 LEU H 3.174 . 3.174 3.146 2.813 3.473 0.299 7 0 "[ . 1 . 2]" 1
41 1 12 ASP HA 1 14 ASP H 3.798 . 3.798 3.645 3.000 4.138 0.340 17 0 "[ . 1 . 2]" 1
42 1 12 ASP HB2 1 13 LEU H 4.415 . 4.415 4.052 3.137 4.494 0.079 15 0 "[ . 1 . 2]" 1
43 1 12 ASP HB3 1 13 LEU H 4.565 . 4.565 3.913 3.141 4.496 . 0 0 "[ . 1 . 2]" 1
44 1 13 LEU H 1 13 LEU MD2 4.009 . 4.009 2.668 2.012 3.628 . 0 0 "[ . 1 . 2]" 1
45 1 13 LEU H 1 13 LEU HG 2.941 . 2.941 2.113 1.807 2.428 . 0 0 "[ . 1 . 2]" 1
46 1 13 LEU H 1 14 ASP H 4.006 . 4.006 2.393 1.847 2.867 . 0 0 "[ . 1 . 2]" 1
47 1 13 LEU HA 1 14 ASP H 4.425 . 4.425 3.355 2.838 3.535 . 0 0 "[ . 1 . 2]" 1
48 1 13 LEU MD2 1 14 ASP H 4.837 2.800 4.837 4.073 3.555 4.730 . 0 0 "[ . 1 . 2]" 1
49 1 13 LEU HG 1 14 ASP H 3.653 . 3.653 2.922 1.782 3.900 0.247 10 0 "[ . 1 . 2]" 1
50 1 14 ASP H 1 14 ASP HA 2.979 . 2.979 2.855 2.606 2.959 . 0 0 "[ . 1 . 2]" 1
51 1 14 ASP H 1 14 ASP HB2 3.603 . 3.603 2.979 2.075 3.685 0.082 10 0 "[ . 1 . 2]" 1
52 1 14 ASP H 1 14 ASP HB3 3.501 . 3.501 3.278 2.712 3.630 0.129 11 0 "[ . 1 . 2]" 1
53 1 16 LEU HA 1 17 ILE H 5.612 . 5.612 3.539 3.488 3.574 . 0 0 "[ . 1 . 2]" 1
54 1 16 LEU HA 1 18 LEU H 4.352 . 4.352 4.410 4.272 4.523 0.171 11 0 "[ . 1 . 2]" 1
55 1 16 LEU HA 1 20 LEU H 4.566 . 4.566 4.342 3.996 4.501 . 0 0 "[ . 1 . 2]" 1
56 1 16 LEU HB3 1 17 ILE H 4.460 . 4.460 3.040 2.274 3.740 . 0 0 "[ . 1 . 2]" 1
57 1 17 ILE H 1 17 ILE MD 5.213 . 5.213 3.482 2.431 4.294 . 0 0 "[ . 1 . 2]" 1
58 1 17 ILE H 1 17 ILE MG 4.500 . 4.500 3.446 2.163 3.752 . 0 0 "[ . 1 . 2]" 1
59 1 17 ILE H 1 18 LEU H . . 4.221 2.604 2.504 2.717 . 0 0 "[ . 1 . 2]" 1
60 1 17 ILE HA 1 21 SER H 4.059 . 4.059 3.967 3.835 4.128 0.069 6 0 "[ . 1 . 2]" 1
61 1 17 ILE MG 1 21 SER H 4.696 . 4.696 3.951 3.630 4.732 0.036 18 0 "[ . 1 . 2]" 1
62 1 18 LEU H 1 18 LEU MD1 5.483 . 5.483 3.709 3.014 4.193 . 0 0 "[ . 1 . 2]" 1
63 1 18 LEU H 1 18 LEU MD2 4.431 . 4.431 3.997 1.762 4.177 0.038 7 0 "[ . 1 . 2]" 1
64 1 18 LEU H 1 18 LEU HG 3.601 . 3.601 3.281 2.735 3.877 0.276 9 0 "[ . 1 . 2]" 1
65 1 18 LEU H 1 19 THR H 4.736 . 4.736 2.677 2.566 2.769 . 0 0 "[ . 1 . 2]" 1
66 1 18 LEU HA 1 19 THR H 4.829 . 4.829 3.535 3.505 3.557 . 0 0 "[ . 1 . 2]" 1
67 1 18 LEU HA 1 22 LEU H 3.622 . 3.622 3.716 3.668 3.779 0.157 15 0 "[ . 1 . 2]" 1
68 1 18 LEU HB3 1 19 THR H 4.863 . 4.863 3.116 2.625 3.563 . 0 0 "[ . 1 . 2]" 1
69 1 18 LEU MD2 1 19 THR H 5.162 . 5.162 4.351 3.895 4.850 . 0 0 "[ . 1 . 2]" 1
70 1 19 THR H 1 19 THR MG 4.503 . 4.503 3.619 3.072 3.749 . 0 0 "[ . 1 . 2]" 1
71 1 19 THR H 1 20 LEU H . . 4.124 2.738 2.665 2.800 . 0 0 "[ . 1 . 2]" 1
72 1 19 THR H 1 21 SER H 3.959 . 3.959 4.010 3.913 4.100 0.141 16 0 "[ . 1 . 2]" 1
73 1 19 THR MG 1 23 ILE H 5.160 . 5.160 4.466 4.032 5.246 0.086 17 0 "[ . 1 . 2]" 1
74 1 20 LEU H 1 20 LEU HB2 3.683 . 3.683 2.260 2.078 2.607 . 0 0 "[ . 1 . 2]" 1
75 1 20 LEU H 1 20 LEU MD2 3.982 . 3.982 3.931 3.770 4.138 0.156 15 0 "[ . 1 . 2]" 1
76 1 20 LEU H 1 21 SER H 3.946 . 3.946 2.648 2.583 2.702 . 0 0 "[ . 1 . 2]" 1
77 1 20 LEU HA 1 21 SER H 3.622 . 3.622 3.534 3.514 3.546 . 0 0 "[ . 1 . 2]" 1
78 1 20 LEU HB2 1 21 SER H 4.459 . 4.459 3.030 2.618 3.967 . 0 0 "[ . 1 . 2]" 1
79 1 21 SER H 1 22 LEU H 4.563 . 4.563 2.710 2.630 2.786 . 0 0 "[ . 1 . 2]" 1
80 1 21 SER H 1 23 ILE H 5.068 . 5.068 4.072 3.880 4.295 . 0 0 "[ . 1 . 2]" 1
81 1 22 LEU H 1 22 LEU HB3 3.492 . 3.492 3.320 2.659 3.518 0.026 20 0 "[ . 1 . 2]" 1
82 1 22 LEU H 1 22 LEU MD2 4.180 . 4.180 4.001 2.821 4.306 0.126 2 0 "[ . 1 . 2]" 1
83 1 22 LEU H 1 23 ILE H 3.852 . 3.852 2.787 2.714 2.855 . 0 0 "[ . 1 . 2]" 1
84 1 22 LEU HA 1 23 ILE H 4.083 . 4.083 3.538 3.517 3.560 . 0 0 "[ . 1 . 2]" 1
85 1 22 LEU HA 1 26 LEU H 3.724 . 3.724 3.819 3.773 3.873 0.149 15 0 "[ . 1 . 2]" 1
86 1 22 LEU HB3 1 23 ILE H 3.609 . 3.609 3.022 2.551 3.392 . 0 0 "[ . 1 . 2]" 1
87 1 23 ILE H 1 23 ILE HB 3.860 . 3.860 2.201 2.117 2.292 . 0 0 "[ . 1 . 2]" 1
88 1 23 ILE H 1 23 ILE MD 4.911 . 4.911 3.160 1.979 4.075 . 0 0 "[ . 1 . 2]" 1
89 1 23 ILE H 1 23 ILE MG 3.994 . 3.994 3.622 3.523 3.685 . 0 0 "[ . 1 . 2]" 1
90 1 23 ILE H 1 24 LEU H . . 3.914 2.869 2.763 2.997 . 0 0 "[ . 1 . 2]" 1
91 1 23 ILE H 1 25 VAL H 5.501 . 5.501 3.868 3.720 4.017 . 0 0 "[ . 1 . 2]" 1
92 1 23 ILE HA 1 24 LEU H 4.647 . 4.647 3.576 3.565 3.585 . 0 0 "[ . 1 . 2]" 1
93 1 23 ILE HA 1 25 VAL H 5.171 . 5.171 4.214 4.002 4.356 . 0 0 "[ . 1 . 2]" 1
94 1 23 ILE HA 1 27 ILE H 5.179 . 5.179 3.973 3.692 4.195 . 0 0 "[ . 1 . 2]" 1
95 1 23 ILE HB 1 24 LEU H 4.064 . 4.064 2.505 2.331 2.818 . 0 0 "[ . 1 . 2]" 1
96 1 23 ILE MG 1 25 VAL H 4.086 . 4.086 4.324 4.221 4.391 0.305 20 0 "[ . 1 . 2]" 1
97 1 24 LEU H 1 24 LEU MD2 3.880 . 3.880 3.951 3.300 4.105 0.225 15 0 "[ . 1 . 2]" 1
98 1 24 LEU H 1 25 VAL H 4.809 . 4.809 2.666 2.543 2.720 . 0 0 "[ . 1 . 2]" 1
99 1 24 LEU HA 1 25 VAL H 3.870 . 3.870 3.485 3.444 3.508 . 0 0 "[ . 1 . 2]" 1
100 1 24 LEU HA 1 28 SER H 3.423 . 3.423 3.565 3.432 3.709 0.286 8 0 "[ . 1 . 2]" 1
101 1 24 LEU HB2 1 25 VAL H 4.441 . 4.441 3.230 2.870 4.083 . 0 0 "[ . 1 . 2]" 1
102 1 24 LEU HB3 1 25 VAL H 4.108 . 4.108 3.304 2.718 3.662 . 0 0 "[ . 1 . 2]" 1
103 1 24 LEU MD2 1 28 SER H 4.173 . 4.173 4.106 3.799 4.307 0.134 11 0 "[ . 1 . 2]" 1
104 1 25 VAL H 1 25 VAL HB 3.713 . 3.713 2.386 2.292 2.470 . 0 0 "[ . 1 . 2]" 1
105 1 25 VAL H 1 25 VAL MG2 3.857 . 3.857 2.422 2.279 2.548 . 0 0 "[ . 1 . 2]" 1
106 1 25 VAL H 1 26 LEU H 3.885 . 3.885 2.683 2.509 2.794 . 0 0 "[ . 1 . 2]" 1
107 1 25 VAL HA 1 26 LEU H 4.661 . 4.661 3.568 3.555 3.581 . 0 0 "[ . 1 . 2]" 1
108 1 25 VAL HA 1 27 ILE H 4.937 . 4.937 4.569 4.367 4.826 . 0 0 "[ . 1 . 2]" 1
109 1 25 VAL HA 1 28 SER H 3.867 . 3.867 3.719 3.585 3.842 . 0 0 "[ . 1 . 2]" 1
110 1 25 VAL HA 1 29 LEU H 4.416 . 4.416 3.983 3.813 4.103 . 0 0 "[ . 1 . 2]" 1
111 1 25 VAL HB 1 26 LEU H 4.366 . 4.366 2.415 2.336 2.534 . 0 0 "[ . 1 . 2]" 1
112 1 26 LEU H 1 26 LEU HB3 3.500 . 3.500 3.433 3.178 3.560 0.060 18 0 "[ . 1 . 2]" 1
113 1 26 LEU H 1 26 LEU MD1 5.325 . 5.325 3.552 3.071 4.113 . 0 0 "[ . 1 . 2]" 1
114 1 26 LEU H 1 26 LEU MD2 4.026 . 4.026 3.975 2.140 4.149 0.123 13 0 "[ . 1 . 2]" 1
115 1 26 LEU H 1 26 LEU HG 3.798 . 3.798 3.084 2.514 4.005 0.207 4 0 "[ . 1 . 2]" 1
116 1 26 LEU H 1 27 ILE H 3.937 . 3.937 2.717 2.590 2.868 . 0 0 "[ . 1 . 2]" 1
117 1 26 LEU H 1 28 SER H 4.312 . 4.312 4.312 4.142 4.388 0.076 6 0 "[ . 1 . 2]" 1
118 1 26 LEU HA 1 27 ILE H 4.094 . 4.094 3.548 3.530 3.570 . 0 0 "[ . 1 . 2]" 1
119 1 26 LEU HB2 1 27 ILE H 4.405 . 4.405 2.862 2.620 3.230 . 0 0 "[ . 1 . 2]" 1
120 1 26 LEU HB3 1 27 ILE H 3.678 . 3.678 3.128 2.576 3.453 . 0 0 "[ . 1 . 2]" 1
121 1 27 ILE H 1 27 ILE MD 4.872 . 4.872 3.723 3.312 4.247 . 0 0 "[ . 1 . 2]" 1
122 1 27 ILE H 1 27 ILE MG 3.973 . 3.973 3.481 2.151 3.745 . 0 0 "[ . 1 . 2]" 1
123 1 27 ILE H 1 28 SER H 4.096 . 4.096 2.711 2.615 2.813 . 0 0 "[ . 1 . 2]" 1
124 1 27 ILE H 1 29 LEU H 5.021 . 5.021 4.092 3.938 4.230 . 0 0 "[ . 1 . 2]" 1
125 1 27 ILE HA 1 28 SER H 3.572 . 3.572 3.567 3.559 3.575 0.003 6 0 "[ . 1 . 2]" 1
126 1 27 ILE HA 1 29 LEU H 4.486 . 4.486 4.388 4.125 4.500 0.014 7 0 "[ . 1 . 2]" 1
127 1 27 ILE HA 1 30 LEU H 4.437 . 4.437 3.494 3.438 3.583 . 0 0 "[ . 1 . 2]" 1
128 1 27 ILE HA 1 31 LEU H 5.324 . 5.324 4.044 3.896 4.246 . 0 0 "[ . 1 . 2]" 1
129 1 27 ILE HB 1 28 SER H 3.932 . 3.932 2.647 2.341 3.733 . 0 0 "[ . 1 . 2]" 1
130 1 27 ILE MD 1 28 SER H 5.872 . 5.872 4.379 2.326 4.836 . 0 0 "[ . 1 . 2]" 1
131 1 28 SER H 1 29 LEU H . . 3.918 2.780 2.691 2.844 . 0 0 "[ . 1 . 2]" 1
132 1 28 SER HA 1 29 LEU H 3.455 . 3.455 3.537 3.509 3.549 0.094 19 0 "[ . 1 . 2]" 1
133 1 28 SER HA 1 32 THR H 4.232 . 4.232 4.192 4.025 4.276 0.044 18 0 "[ . 1 . 2]" 1
134 1 29 LEU H 1 30 LEU H . . 3.707 2.738 2.663 2.802 . 0 0 "[ . 1 . 2]" 1
135 1 29 LEU H 1 31 LEU H 4.952 . 4.952 4.146 3.960 4.356 . 0 0 "[ . 1 . 2]" 1
136 1 29 LEU HA 1 32 THR H 3.641 . 3.641 3.577 3.435 3.667 0.026 4 0 "[ . 1 . 2]" 1
137 1 29 LEU HA 1 33 VAL H 5.311 . 5.311 4.232 3.978 4.466 . 0 0 "[ . 1 . 2]" 1
138 1 30 LEU H 1 30 LEU HB3 3.037 . 3.037 2.818 2.513 3.225 0.188 20 0 "[ . 1 . 2]" 1
139 1 30 LEU H 1 30 LEU MD1 5.407 . 5.407 3.754 3.086 4.255 . 0 0 "[ . 1 . 2]" 1
140 1 30 LEU H 1 31 LEU H . . 4.015 2.723 2.603 2.847 . 0 0 "[ . 1 . 2]" 1
141 1 30 LEU HA 1 31 LEU H 3.753 . 3.753 3.552 3.528 3.569 . 0 0 "[ . 1 . 2]" 1
142 1 30 LEU HA 1 34 LEU H 4.044 . 4.044 4.080 4.006 4.147 0.103 4 0 "[ . 1 . 2]" 1
143 1 30 LEU HB3 1 31 LEU H 3.920 . 3.920 2.565 2.407 2.765 . 0 0 "[ . 1 . 2]" 1
144 1 31 LEU H 1 31 LEU HB2 3.359 . 3.359 2.279 2.056 2.625 . 0 0 "[ . 1 . 2]" 1
145 1 31 LEU H 1 31 LEU MD2 3.941 . 3.941 3.794 2.806 4.178 0.237 17 0 "[ . 1 . 2]" 1
146 1 31 LEU H 1 31 LEU HG 4.336 . 4.336 4.155 3.459 4.432 0.096 18 0 "[ . 1 . 2]" 1
147 1 31 LEU H 1 32 THR H 4.102 . 4.102 2.750 2.668 2.866 . 0 0 "[ . 1 . 2]" 1
148 1 31 LEU H 1 33 VAL H 4.841 . 4.841 4.252 3.970 4.496 . 0 0 "[ . 1 . 2]" 1
149 1 31 LEU HA 1 32 THR H 4.082 . 4.082 3.547 3.522 3.569 . 0 0 "[ . 1 . 2]" 1
150 1 31 LEU HA 1 33 VAL H 4.748 . 4.748 4.575 4.378 4.708 . 0 0 "[ . 1 . 2]" 1
151 1 31 LEU HA 1 35 ALA H 5.525 . 5.525 4.065 3.622 4.409 . 0 0 "[ . 1 . 2]" 1
152 1 31 LEU HB2 1 32 THR H . . 4.685 3.523 3.008 3.934 . 0 0 "[ . 1 . 2]" 1
153 1 31 LEU HB3 1 32 THR H 4.165 . 4.165 2.659 2.477 2.946 . 0 0 "[ . 1 . 2]" 1
154 1 31 LEU MD1 1 35 ALA H 5.852 . 5.852 5.119 3.123 5.942 0.090 8 0 "[ . 1 . 2]" 1
155 1 31 LEU MD2 1 32 THR H 4.773 . 4.773 3.636 2.642 4.532 . 0 0 "[ . 1 . 2]" 1
156 1 31 LEU MD2 1 35 ALA H 4.721 . 4.721 4.188 3.283 4.860 0.139 10 0 "[ . 1 . 2]" 1
157 1 32 THR H 1 33 VAL H . . 4.001 2.697 2.585 2.879 . 0 0 "[ . 1 . 2]" 1
158 1 32 THR HA 1 33 VAL H 4.237 . 4.237 3.555 3.532 3.570 . 0 0 "[ . 1 . 2]" 1
159 1 33 VAL H 1 33 VAL HB 3.847 . 3.847 2.459 2.338 2.553 . 0 0 "[ . 1 . 2]" 1
160 1 33 VAL H 1 33 VAL MG1 4.742 . 4.742 3.738 3.710 3.750 . 0 0 "[ . 1 . 2]" 1
161 1 33 VAL H 1 33 VAL MG2 4.645 . 4.645 2.213 1.973 2.404 . 0 0 "[ . 1 . 2]" 1
162 1 33 VAL H 1 34 LEU H 4.044 . 4.044 2.765 2.607 2.821 . 0 0 "[ . 1 . 2]" 1
163 1 33 VAL HA 1 34 LEU H 5.182 . 5.182 3.556 3.540 3.570 . 0 0 "[ . 1 . 2]" 1
164 1 33 VAL HA 1 36 LEU H 4.985 . 4.985 3.530 3.414 3.643 . 0 0 "[ . 1 . 2]" 1
165 1 33 VAL HA 1 37 LEU H 5.966 . 5.966 4.097 3.767 4.312 . 0 0 "[ . 1 . 2]" 1
166 1 33 VAL HB 1 34 LEU H 4.273 . 4.273 2.541 2.421 2.668 . 0 0 "[ . 1 . 2]" 1
167 1 33 VAL MG1 1 37 LEU H 4.270 . 4.270 3.854 3.491 4.103 . 0 0 "[ . 1 . 2]" 1
168 1 34 LEU H 1 34 LEU HB3 3.547 . 3.547 3.555 3.440 3.583 0.036 17 0 "[ . 1 . 2]" 1
169 1 34 LEU H 1 34 LEU MD1 5.396 . 5.396 3.119 2.055 3.984 . 0 0 "[ . 1 . 2]" 1
170 1 34 LEU H 1 34 LEU MD2 4.318 . 4.318 3.661 2.024 3.906 . 0 0 "[ . 1 . 2]" 1
171 1 34 LEU H 1 35 ALA H 3.661 . 3.661 2.785 2.726 2.842 . 0 0 "[ . 1 . 2]" 1
172 1 34 LEU HA 1 35 ALA H 3.698 . 3.698 3.568 3.563 3.572 . 0 0 "[ . 1 . 2]" 1
173 1 34 LEU HA 1 38 SER H 3.939 . 3.939 3.980 3.835 4.043 0.104 20 0 "[ . 1 . 2]" 1
174 1 34 LEU HB2 1 35 ALA H 3.090 . 3.090 2.392 2.317 2.696 . 0 0 "[ . 1 . 2]" 1
175 1 34 LEU HB2 1 36 LEU H 4.282 . 4.282 4.680 4.620 4.831 0.549 15 1 "[ . 1 + 2]" 1
176 1 34 LEU HB3 1 35 ALA H 3.892 . 3.892 3.277 2.903 3.398 . 0 0 "[ . 1 . 2]" 1
177 1 35 ALA H 1 36 LEU H 4.046 . 4.046 2.644 2.572 2.717 . 0 0 "[ . 1 . 2]" 1
178 1 35 ALA HA 1 36 LEU H 3.940 . 3.940 3.494 3.487 3.512 . 0 0 "[ . 1 . 2]" 1
179 1 35 ALA MB 1 36 LEU H 4.213 . 4.213 2.734 2.670 2.828 . 0 0 "[ . 1 . 2]" 1
180 1 36 LEU H 1 36 LEU HB3 3.594 . 3.594 3.095 2.518 3.491 . 0 0 "[ . 1 . 2]" 1
181 1 36 LEU H 1 36 LEU MD2 4.319 . 4.319 3.964 2.327 4.396 0.077 12 0 "[ . 1 . 2]" 1
182 1 36 LEU H 1 37 LEU H 5.293 . 5.293 2.667 2.554 2.766 . 0 0 "[ . 1 . 2]" 1
183 1 36 LEU HA 1 37 LEU H 4.206 . 4.206 3.559 3.536 3.572 . 0 0 "[ . 1 . 2]" 1
184 1 36 LEU HB3 1 37 LEU H 3.461 . 3.461 2.634 2.309 3.126 . 0 0 "[ . 1 . 2]" 1
185 1 37 LEU H 1 37 LEU MD1 5.813 . 5.813 3.356 2.069 4.130 . 0 0 "[ . 1 . 2]" 1
186 1 37 LEU H 1 37 LEU HG 4.107 . 4.107 3.288 1.953 4.169 0.062 1 0 "[ . 1 . 2]" 1
187 1 37 LEU H 1 38 SER H 4.500 . 4.500 2.648 2.594 2.763 . 0 0 "[ . 1 . 2]" 1
188 1 38 SER H 1 39 HIS H 5.336 . 5.336 2.746 2.691 2.821 . 0 0 "[ . 1 . 2]" 1
189 1 39 HIS H 1 40 ARG H 4.653 . 4.653 2.707 2.617 2.834 . 0 0 "[ . 1 . 2]" 1
190 1 39 HIS HA 1 40 ARG H 4.716 . 4.716 3.548 3.523 3.564 . 0 0 "[ . 1 . 2]" 1
191 1 40 ARG H 1 40 ARG HG3 4.407 . 4.407 3.468 2.331 4.452 0.045 2 0 "[ . 1 . 2]" 1
192 1 40 ARG HA 1 43 LEU H 4.411 . 4.411 3.557 3.402 3.658 . 0 0 "[ . 1 . 2]" 1
193 1 40 ARG HA 1 44 GLN H 4.801 . 4.801 4.217 4.000 4.356 . 0 0 "[ . 1 . 2]" 1
194 1 41 ARG HA 1 42 THR H 4.805 . 4.805 3.546 3.516 3.565 . 0 0 "[ . 1 . 2]" 1
195 1 41 ARG HA 1 45 GLN H 4.983 . 4.983 4.226 3.886 4.480 . 0 0 "[ . 1 . 2]" 1
196 1 42 THR HA 1 43 LEU H 4.592 . 4.592 3.555 3.536 3.567 . 0 0 "[ . 1 . 2]" 1
197 1 43 LEU H 1 44 GLN H 4.379 . 4.379 2.725 2.634 2.824 . 0 0 "[ . 1 . 2]" 1
198 1 43 LEU H 1 45 GLN H 5.137 . 5.137 4.236 4.039 4.457 . 0 0 "[ . 1 . 2]" 1
199 1 43 LEU HA 1 44 GLN H 3.717 . 3.717 3.548 3.527 3.569 . 0 0 "[ . 1 . 2]" 1
200 1 43 LEU HB3 1 44 GLN H 4.265 . 4.265 2.893 2.541 3.479 . 0 0 "[ . 1 . 2]" 1
201 1 43 LEU MD2 1 44 GLN H 5.551 . 5.551 4.182 3.821 4.736 . 0 0 "[ . 1 . 2]" 1
202 1 43 LEU MD2 1 47 ILE H 4.652 . 4.652 3.924 3.522 4.778 0.126 5 0 "[ . 1 . 2]" 1
203 1 44 GLN H 1 44 GLN HB3 3.501 . 3.501 3.216 2.401 3.585 0.084 10 0 "[ . 1 . 2]" 1
204 1 44 GLN H 1 45 GLN H 4.216 . 4.216 2.721 2.595 2.820 . 0 0 "[ . 1 . 2]" 1
205 1 44 GLN H 1 46 LYS H 5.662 . 5.662 4.131 3.753 4.378 . 0 0 "[ . 1 . 2]" 1
206 1 44 GLN HA 1 45 GLN H 3.807 . 3.807 3.552 3.530 3.571 . 0 0 "[ . 1 . 2]" 1
207 1 44 GLN HA 1 48 TRP H 4.424 . 4.424 4.064 3.688 4.334 . 0 0 "[ . 1 . 2]" 1
208 1 44 GLN HB3 1 45 GLN H 3.881 . 3.881 2.974 2.405 3.634 . 0 0 "[ . 1 . 2]" 1
209 1 45 GLN H 1 45 GLN HB3 3.440 . 3.440 3.135 2.404 3.512 0.072 11 0 "[ . 1 . 2]" 1
210 1 45 GLN H 1 46 LYS H . . 4.168 2.659 2.421 2.870 . 0 0 "[ . 1 . 2]" 1
211 1 45 GLN HA 1 46 LYS H 4.074 . 4.074 3.530 3.432 3.567 . 0 0 "[ . 1 . 2]" 1
212 1 45 GLN HB3 1 46 LYS H 4.286 . 4.286 2.952 2.385 3.744 . 0 0 "[ . 1 . 2]" 1
213 1 46 LYS HB3 1 47 ILE H 4.151 . 4.151 3.095 2.333 3.669 . 0 0 "[ . 1 . 2]" 1
214 1 47 ILE H 1 47 ILE HB 3.331 . 3.331 2.365 2.226 2.499 . 0 0 "[ . 1 . 2]" 1
215 1 47 ILE H 1 47 ILE MD 4.986 . 4.986 3.461 2.083 4.111 . 0 0 "[ . 1 . 2]" 1
216 1 47 ILE H 1 48 TRP H 3.429 . 3.429 2.538 2.322 2.814 . 0 0 "[ . 1 . 2]" 1
217 1 47 ILE HA 1 48 TRP H 4.056 . 4.056 3.515 3.364 3.576 . 0 0 "[ . 1 . 2]" 1
218 1 47 ILE HB 1 48 TRP H 3.519 . 3.519 2.796 2.136 3.733 0.214 10 0 "[ . 1 . 2]" 1
219 1 47 ILE MD 1 48 TRP H 5.364 . 5.364 4.565 3.888 5.031 . 0 0 "[ . 1 . 2]" 1
220 1 47 ILE MG 1 48 TRP H 4.812 . 4.812 3.280 2.069 3.802 . 0 0 "[ . 1 . 2]" 1
221 1 48 TRP H 1 48 TRP HB2 3.526 . 3.526 2.816 2.085 3.599 0.073 19 0 "[ . 1 . 2]" 1
222 1 48 TRP H 1 48 TRP HB3 4.338 . 4.338 3.168 2.360 3.680 . 0 0 "[ . 1 . 2]" 1
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