NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
470499 |
2amn   |
6835 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2amn
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 240
_Distance_constraint_stats_list.Viol_count 721
_Distance_constraint_stats_list.Viol_total 470.087
_Distance_constraint_stats_list.Viol_max 0.169
_Distance_constraint_stats_list.Viol_rms 0.0166
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0049
_Distance_constraint_stats_list.Viol_average_violations_only 0.0326
_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 2 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 VAL 0.052 0.013 11 0 "[ . 1 . 2]"
1 6 TRP 0.363 0.026 11 0 "[ . 1 . 2]"
1 7 PRO 0.741 0.034 13 0 "[ . 1 . 2]"
1 8 LEU 1.770 0.081 13 0 "[ . 1 . 2]"
1 9 VAL 3.787 0.081 13 0 "[ . 1 . 2]"
1 10 ILE 3.504 0.121 5 0 "[ . 1 . 2]"
1 11 ARG 2.449 0.079 15 0 "[ . 1 . 2]"
1 12 THR 2.129 0.081 9 0 "[ . 1 . 2]"
1 13 VAL 3.050 0.103 1 0 "[ . 1 . 2]"
1 14 ILE 5.534 0.148 18 0 "[ . 1 . 2]"
1 15 ALA 0.535 0.045 9 0 "[ . 1 . 2]"
1 16 GLY 0.052 0.016 8 0 "[ . 1 . 2]"
1 17 TYR 0.555 0.051 16 0 "[ . 1 . 2]"
1 18 ASN 0.897 0.093 3 0 "[ . 1 . 2]"
1 19 LEU 0.492 0.029 3 0 "[ . 1 . 2]"
1 20 TYR 0.117 0.038 12 0 "[ . 1 . 2]"
1 21 ARG 2.398 0.169 12 0 "[ . 1 . 2]"
1 22 ALA 1.171 0.045 3 0 "[ . 1 . 2]"
1 23 ILE 2.138 0.069 12 0 "[ . 1 . 2]"
1 24 LYS 2.049 0.073 17 0 "[ . 1 . 2]"
1 25 LYS 0.267 0.051 17 0 "[ . 1 . 2]"
1 26 LYS 0.299 0.093 20 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 2 VAL HA 1 3 LYS H 4.000 . 5.000 2.524 2.149 3.563 . 0 0 "[ . 1 . 2]" 1
2 1 2 VAL HB 1 3 LYS H 4.000 . 5.000 3.552 1.999 4.437 . 0 0 "[ . 1 . 2]" 1
3 1 3 LYS HA 1 4 ARG H 4.000 . 5.000 2.725 2.140 3.572 . 0 0 "[ . 1 . 2]" 1
4 1 4 ARG H 1 5 VAL H 4.000 . 5.000 3.912 2.596 4.630 . 0 0 "[ . 1 . 2]" 1
5 1 4 ARG HA 1 5 VAL H 4.000 . 5.000 2.460 2.138 3.572 . 0 0 "[ . 1 . 2]" 1
6 1 5 VAL H 1 5 VAL HB 2.500 . 3.100 2.834 2.596 3.076 . 0 0 "[ . 1 . 2]" 1
7 1 5 VAL H 1 5 VAL QG 2.500 . 4.800 2.255 1.920 2.790 . 0 0 "[ . 1 . 2]" 1
8 1 5 VAL H 1 6 TRP H 4.000 . 5.000 3.309 2.348 4.632 . 0 0 "[ . 1 . 2]" 1
9 1 5 VAL HA 1 6 TRP H 4.000 . 5.000 3.173 2.313 3.575 . 0 0 "[ . 1 . 2]" 1
10 1 5 VAL HA 1 6 TRP HD1 4.000 . 5.000 3.868 3.128 5.010 0.010 12 0 "[ . 1 . 2]" 1
11 1 5 VAL HB 1 6 TRP H 3.000 . 3.500 2.351 1.877 3.513 0.013 11 0 "[ . 1 . 2]" 1
12 1 5 VAL HB 1 6 TRP HD1 4.000 . 5.000 3.779 2.655 5.010 0.010 7 0 "[ . 1 . 2]" 1
13 1 5 VAL QG 1 6 TRP H 3.000 . 5.000 2.567 1.916 3.062 . 0 0 "[ . 1 . 2]" 1
14 1 5 VAL MG1 1 6 TRP H 3.000 . 3.500 2.729 1.921 3.315 . 0 0 "[ . 1 . 2]" 1
15 1 6 TRP H 1 6 TRP QB 3.000 . 4.100 2.727 2.664 2.915 . 0 0 "[ . 1 . 2]" 1
16 1 6 TRP H 1 6 TRP HD1 2.500 . 3.100 2.974 2.593 3.126 0.026 11 0 "[ . 1 . 2]" 1
17 1 6 TRP H 1 6 TRP HE3 4.000 . 5.000 4.576 4.238 4.818 . 0 0 "[ . 1 . 2]" 1
18 1 6 TRP H 1 7 PRO QD 3.500 2.300 4.500 4.113 3.345 4.402 . 0 0 "[ . 1 . 2]" 1
19 1 6 TRP H 1 10 ILE H 4.000 . 5.000 4.813 4.584 5.001 0.001 5 0 "[ . 1 . 2]" 1
20 1 6 TRP H 1 10 ILE HB 4.000 . 5.000 4.981 4.702 5.020 0.020 11 0 "[ . 1 . 2]" 1
21 1 6 TRP H 1 10 ILE MD 4.000 . 6.500 2.699 1.939 4.224 . 0 0 "[ . 1 . 2]" 1
22 1 6 TRP QB 1 6 TRP HD1 3.000 . 4.100 3.114 3.053 3.170 . 0 0 "[ . 1 . 2]" 1
23 1 6 TRP QB 1 6 TRP HE3 3.000 . 4.100 2.486 2.438 2.548 . 0 0 "[ . 1 . 2]" 1
24 1 6 TRP QB 1 7 PRO QD 3.000 . 5.300 3.009 2.333 3.663 . 0 0 "[ . 1 . 2]" 1
25 1 6 TRP HD1 1 7 PRO QD 4.000 . 5.000 3.958 3.838 4.084 . 0 0 "[ . 1 . 2]" 1
26 1 6 TRP HD1 1 9 VAL HB 4.000 . 5.000 4.959 4.856 5.018 0.018 9 0 "[ . 1 . 2]" 1
27 1 6 TRP HD1 1 9 VAL MG1 4.000 . 5.500 5.310 5.114 5.502 0.002 6 0 "[ . 1 . 2]" 1
28 1 6 TRP HE3 1 9 VAL HB 3.000 . 3.500 2.324 1.990 2.935 . 0 0 "[ . 1 . 2]" 1
29 1 6 TRP HE3 1 9 VAL MG1 3.000 . 5.000 2.156 1.951 2.846 . 0 0 "[ . 1 . 2]" 1
30 1 6 TRP HE3 1 9 VAL MG2 3.000 . 5.000 3.671 3.323 4.226 . 0 0 "[ . 1 . 2]" 1
31 1 6 TRP HE3 1 10 ILE H 3.000 . 3.800 3.105 2.722 3.428 . 0 0 "[ . 1 . 2]" 1
32 1 6 TRP HE3 1 10 ILE MD 3.000 . 4.500 2.909 1.905 3.635 . 0 0 "[ . 1 . 2]" 1
33 1 7 PRO HA 1 8 LEU H 4.000 . 5.000 3.574 3.552 3.586 . 0 0 "[ . 1 . 2]" 1
34 1 7 PRO HA 1 9 VAL H 4.000 . 5.000 4.950 4.800 5.026 0.026 4 0 "[ . 1 . 2]" 1
35 1 7 PRO HA 1 10 ILE H 4.000 . 5.000 4.986 4.739 5.023 0.023 5 0 "[ . 1 . 2]" 1
36 1 7 PRO HA 1 11 ARG H 4.000 . 5.000 4.842 4.551 5.011 0.011 8 0 "[ . 1 . 2]" 1
37 1 7 PRO HB2 1 8 LEU H 2.500 . 2.700 2.719 2.684 2.734 0.034 13 0 "[ . 1 . 2]" 1
38 1 7 PRO QD 1 8 LEU H 3.000 . 3.800 2.281 2.149 2.523 . 0 0 "[ . 1 . 2]" 1
39 1 8 LEU H 1 8 LEU HA 3.000 . 3.500 2.919 2.902 2.932 . 0 0 "[ . 1 . 2]" 1
40 1 8 LEU H 1 8 LEU QB 3.000 . 4.100 2.797 2.659 2.923 . 0 0 "[ . 1 . 2]" 1
41 1 8 LEU H 1 8 LEU MD1 3.000 . 4.500 3.754 3.545 3.931 . 0 0 "[ . 1 . 2]" 1
42 1 8 LEU H 1 8 LEU MD2 4.000 . 6.000 2.309 1.943 3.087 . 0 0 "[ . 1 . 2]" 1
43 1 8 LEU H 1 8 LEU HG 2.500 . 2.700 2.219 1.980 2.612 . 0 0 "[ . 1 . 2]" 1
44 1 8 LEU H 1 9 VAL H 2.500 . 3.100 2.247 2.195 2.294 . 0 0 "[ . 1 . 2]" 1
45 1 8 LEU H 1 9 VAL HA 4.000 . 5.000 4.868 4.830 4.925 . 0 0 "[ . 1 . 2]" 1
46 1 8 LEU H 1 9 VAL HB 4.000 . 5.000 4.621 4.540 4.736 . 0 0 "[ . 1 . 2]" 1
47 1 8 LEU H 1 9 VAL MG1 3.000 . 5.500 5.550 5.519 5.581 0.081 13 0 "[ . 1 . 2]" 1
48 1 8 LEU H 1 10 ILE H 4.000 . 5.000 4.397 4.128 4.657 . 0 0 "[ . 1 . 2]" 1
49 1 8 LEU H 1 11 ARG QB 4.000 . 6.000 4.537 4.232 4.945 . 0 0 "[ . 1 . 2]" 1
50 1 8 LEU HA 1 8 LEU MD2 3.000 . 4.500 3.718 3.491 4.052 . 0 0 "[ . 1 . 2]" 1
51 1 8 LEU HA 1 9 VAL H 3.000 . 3.500 3.509 3.485 3.527 0.027 11 0 "[ . 1 . 2]" 1
52 1 8 LEU HA 1 10 ILE H 4.000 . 5.000 4.771 4.477 5.007 0.007 9 0 "[ . 1 . 2]" 1
53 1 8 LEU HA 1 11 ARG H 3.000 . 3.500 3.472 3.333 3.518 0.018 7 0 "[ . 1 . 2]" 1
54 1 8 LEU HA 1 11 ARG HB2 3.000 . 3.500 2.648 2.190 3.224 . 0 0 "[ . 1 . 2]" 1
55 1 8 LEU HA 1 11 ARG HB3 3.000 . 3.500 2.841 2.298 3.453 . 0 0 "[ . 1 . 2]" 1
56 1 8 LEU HA 1 12 THR H 4.000 . 5.000 4.628 4.212 5.015 0.015 9 0 "[ . 1 . 2]" 1
57 1 8 LEU QB 1 9 VAL H 3.000 . 3.800 3.441 3.256 3.543 . 0 0 "[ . 1 . 2]" 1
58 1 8 LEU HG 1 9 VAL H 2.500 . 2.700 2.017 1.948 2.192 . 0 0 "[ . 1 . 2]" 1
59 1 9 VAL H 1 9 VAL HA 2.500 . 2.700 2.750 2.733 2.768 0.068 7 0 "[ . 1 . 2]" 1
60 1 9 VAL H 1 9 VAL HB 2.500 . 2.700 2.709 2.660 2.729 0.029 10 0 "[ . 1 . 2]" 1
61 1 9 VAL H 1 9 VAL MG1 3.000 . 4.500 3.742 3.726 3.764 . 0 0 "[ . 1 . 2]" 1
62 1 9 VAL H 1 9 VAL MG2 4.000 . 6.000 1.932 1.884 2.020 . 0 0 "[ . 1 . 2]" 1
63 1 9 VAL H 1 10 ILE H 2.500 . 3.100 2.986 2.854 3.069 . 0 0 "[ . 1 . 2]" 1
64 1 9 VAL HA 1 9 VAL HB 3.000 . 3.500 3.007 3.002 3.013 . 0 0 "[ . 1 . 2]" 1
65 1 9 VAL HA 1 9 VAL MG1 2.500 . 3.700 2.306 2.178 2.387 . 0 0 "[ . 1 . 2]" 1
66 1 9 VAL HA 1 9 VAL MG2 3.000 . 4.200 2.423 2.375 2.481 . 0 0 "[ . 1 . 2]" 1
67 1 9 VAL HA 1 10 ILE H 3.000 . 3.500 3.552 3.548 3.557 0.057 19 0 "[ . 1 . 2]" 1
68 1 9 VAL HA 1 11 ARG H 4.000 . 5.000 4.536 4.198 4.836 . 0 0 "[ . 1 . 2]" 1
69 1 9 VAL HA 1 12 THR H 3.000 . 4.000 3.870 3.681 4.011 0.011 5 0 "[ . 1 . 2]" 1
70 1 9 VAL HB 1 10 ILE H 2.500 . 2.700 2.149 1.993 2.377 . 0 0 "[ . 1 . 2]" 1
71 1 9 VAL HB 1 10 ILE HA 4.000 . 5.500 4.080 4.028 4.157 . 0 0 "[ . 1 . 2]" 1
72 1 9 VAL MG1 1 10 ILE H 3.000 . 4.500 3.243 3.050 3.386 . 0 0 "[ . 1 . 2]" 1
73 1 9 VAL MG2 1 10 ILE H 3.000 . 4.500 3.546 3.439 3.685 . 0 0 "[ . 1 . 2]" 1
74 1 10 ILE H 1 10 ILE HA 2.500 . 2.700 2.781 2.759 2.821 0.121 5 0 "[ . 1 . 2]" 1
75 1 10 ILE H 1 10 ILE HB 2.500 . 2.700 2.568 2.446 2.661 . 0 0 "[ . 1 . 2]" 1
76 1 10 ILE H 1 10 ILE HG12 4.000 . 5.000 3.020 1.973 3.628 . 0 0 "[ . 1 . 2]" 1
77 1 10 ILE H 1 10 ILE HG13 4.000 . 5.000 2.577 1.996 3.630 . 0 0 "[ . 1 . 2]" 1
78 1 10 ILE H 1 11 ARG H 2.500 . 3.100 2.712 2.600 2.802 . 0 0 "[ . 1 . 2]" 1
79 1 10 ILE H 1 12 THR H 4.000 . 5.000 4.093 3.977 4.285 . 0 0 "[ . 1 . 2]" 1
80 1 10 ILE HA 1 10 ILE HB 3.000 . 3.500 3.018 3.013 3.020 . 0 0 "[ . 1 . 2]" 1
81 1 10 ILE HA 1 10 ILE HG12 3.000 . 3.500 2.871 2.557 3.215 . 0 0 "[ . 1 . 2]" 1
82 1 10 ILE HA 1 10 ILE HG13 4.000 . 5.000 3.092 2.672 3.761 . 0 0 "[ . 1 . 2]" 1
83 1 10 ILE HA 1 11 ARG H 3.000 . 3.500 3.523 3.487 3.544 0.044 7 0 "[ . 1 . 2]" 1
84 1 10 ILE HA 1 12 THR H 4.000 . 5.000 3.673 3.569 3.767 . 0 0 "[ . 1 . 2]" 1
85 1 10 ILE HA 1 13 VAL H 3.000 . 3.500 3.270 3.157 3.340 . 0 0 "[ . 1 . 2]" 1
86 1 10 ILE HA 1 13 VAL HB 2.500 . 3.100 3.046 2.901 3.108 0.008 12 0 "[ . 1 . 2]" 1
87 1 10 ILE HB 1 11 ARG H 2.500 . 3.100 2.631 2.429 2.870 . 0 0 "[ . 1 . 2]" 1
88 1 11 ARG H 1 11 ARG HA 2.500 . 2.700 2.759 2.745 2.779 0.079 15 0 "[ . 1 . 2]" 1
89 1 11 ARG H 1 11 ARG HB2 3.000 . 4.100 2.197 2.055 2.455 . 0 0 "[ . 1 . 2]" 1
90 1 11 ARG H 1 11 ARG QB 2.500 . 3.700 2.121 2.035 2.236 . 0 0 "[ . 1 . 2]" 1
91 1 11 ARG H 1 11 ARG HB3 3.000 . 4.100 2.970 2.575 3.365 . 0 0 "[ . 1 . 2]" 1
92 1 11 ARG H 1 11 ARG QG 3.000 . 4.500 3.779 3.171 4.026 . 0 0 "[ . 1 . 2]" 1
93 1 11 ARG H 1 12 THR H 2.500 . 3.100 2.755 2.696 2.802 . 0 0 "[ . 1 . 2]" 1
94 1 11 ARG H 1 13 VAL H 4.000 . 5.000 4.543 4.446 4.640 . 0 0 "[ . 1 . 2]" 1
95 1 11 ARG H 1 14 ILE H 4.000 . 5.000 4.717 4.624 4.798 . 0 0 "[ . 1 . 2]" 1
96 1 11 ARG H 1 14 ILE HB 4.000 . 5.000 4.896 4.700 5.009 0.009 4 0 "[ . 1 . 2]" 1
97 1 11 ARG HA 1 12 THR H 3.000 . 3.500 3.429 3.407 3.449 . 0 0 "[ . 1 . 2]" 1
98 1 11 ARG HA 1 13 VAL H 4.000 . 5.000 4.731 4.656 4.809 . 0 0 "[ . 1 . 2]" 1
99 1 11 ARG HA 1 14 ILE H 3.000 . 3.500 3.529 3.507 3.545 0.045 18 0 "[ . 1 . 2]" 1
100 1 11 ARG HA 1 14 ILE HB 2.500 . 3.100 2.510 2.350 2.608 . 0 0 "[ . 1 . 2]" 1
101 1 11 ARG HA 1 15 ALA H 3.000 . 4.200 3.933 3.459 4.211 0.011 16 0 "[ . 1 . 2]" 1
102 1 11 ARG QB 1 15 ALA H 4.000 . 5.500 5.074 4.746 5.384 . 0 0 "[ . 1 . 2]" 1
103 1 11 ARG HB2 1 11 ARG QD 3.000 . 4.100 2.488 1.986 3.447 . 0 0 "[ . 1 . 2]" 1
104 1 11 ARG HB3 1 11 ARG QD 3.000 . 4.100 2.717 2.008 3.298 . 0 0 "[ . 1 . 2]" 1
105 1 11 ARG HB3 1 12 THR H 3.000 . 3.500 3.238 3.079 3.504 0.004 4 0 "[ . 1 . 2]" 1
106 1 12 THR H 1 12 THR HA 3.000 . 3.500 2.887 2.875 2.895 . 0 0 "[ . 1 . 2]" 1
107 1 12 THR H 1 12 THR MG 3.000 . 5.000 3.075 2.060 3.781 . 0 0 "[ . 1 . 2]" 1
108 1 12 THR H 1 13 VAL H 2.500 . 3.100 2.428 2.365 2.516 . 0 0 "[ . 1 . 2]" 1
109 1 12 THR H 1 13 VAL HB 4.000 . 5.000 4.625 4.575 4.680 . 0 0 "[ . 1 . 2]" 1
110 1 12 THR H 1 14 ILE H 3.000 . 3.500 3.570 3.557 3.581 0.081 9 0 "[ . 1 . 2]" 1
111 1 12 THR H 1 15 ALA H 4.000 . 5.000 4.467 4.215 4.662 . 0 0 "[ . 1 . 2]" 1
112 1 12 THR HA 1 13 VAL H 3.000 . 3.500 3.532 3.527 3.539 0.039 10 0 "[ . 1 . 2]" 1
113 1 12 THR HA 1 14 ILE H 4.000 . 5.000 4.220 4.158 4.305 . 0 0 "[ . 1 . 2]" 1
114 1 12 THR HA 1 15 ALA H 3.000 . 3.500 3.436 3.256 3.509 0.009 11 0 "[ . 1 . 2]" 1
115 1 12 THR HA 1 15 ALA MB 3.000 . 4.500 2.845 2.414 3.085 . 0 0 "[ . 1 . 2]" 1
116 1 13 VAL H 1 13 VAL HA 2.500 . 2.700 2.790 2.781 2.803 0.103 1 0 "[ . 1 . 2]" 1
117 1 13 VAL H 1 13 VAL HB 2.500 . 2.700 2.632 2.618 2.648 . 0 0 "[ . 1 . 2]" 1
118 1 13 VAL H 1 13 VAL QG 2.500 . 4.400 2.003 1.946 2.138 . 0 0 "[ . 1 . 2]" 1
119 1 13 VAL H 1 14 ILE H 2.500 . 3.100 2.595 2.556 2.630 . 0 0 "[ . 1 . 2]" 1
120 1 13 VAL H 1 15 ALA H 4.000 . 5.000 4.188 4.014 4.431 . 0 0 "[ . 1 . 2]" 1
121 1 13 VAL H 1 16 GLY H 4.000 . 5.000 4.902 4.660 5.016 0.016 8 0 "[ . 1 . 2]" 1
122 1 13 VAL HA 1 14 ILE H 3.000 . 3.500 3.502 3.492 3.508 0.008 8 0 "[ . 1 . 2]" 1
123 1 13 VAL HA 1 15 ALA H 4.000 . 5.000 4.474 4.226 4.838 . 0 0 "[ . 1 . 2]" 1
124 1 13 VAL HA 1 17 TYR H 4.000 . 5.000 4.444 3.762 5.004 0.004 19 0 "[ . 1 . 2]" 1
125 1 13 VAL HB 1 14 ILE H 2.500 . 2.700 2.722 2.704 2.731 0.031 4 0 "[ . 1 . 2]" 1
126 1 14 ILE H 1 14 ILE HA 2.500 . 2.700 2.820 2.790 2.848 0.148 18 0 "[ . 1 . 2]" 1
127 1 14 ILE H 1 14 ILE HB 2.500 . 2.700 2.484 2.431 2.533 . 0 0 "[ . 1 . 2]" 1
128 1 14 ILE H 1 14 ILE MD 3.000 . 4.500 3.405 3.198 3.667 . 0 0 "[ . 1 . 2]" 1
129 1 14 ILE H 1 14 ILE MG 3.000 . 4.500 3.760 3.747 3.767 . 0 0 "[ . 1 . 2]" 1
130 1 14 ILE H 1 15 ALA H 2.500 . 3.100 2.586 2.436 2.695 . 0 0 "[ . 1 . 2]" 1
131 1 14 ILE H 1 16 GLY H 3.000 . 4.000 3.856 3.718 4.003 0.003 12 0 "[ . 1 . 2]" 1
132 1 14 ILE H 1 17 TYR H 4.000 . 5.000 4.769 4.555 5.006 0.006 7 0 "[ . 1 . 2]" 1
133 1 14 ILE HA 1 14 ILE HB 3.000 . 3.500 3.015 3.013 3.017 . 0 0 "[ . 1 . 2]" 1
134 1 14 ILE HA 1 14 ILE MD 3.000 . 4.100 3.245 2.064 3.890 . 0 0 "[ . 1 . 2]" 1
135 1 14 ILE HA 1 14 ILE HG12 3.000 . 3.500 2.756 2.469 2.964 . 0 0 "[ . 1 . 2]" 1
136 1 14 ILE HA 1 14 ILE MG 3.000 . 4.100 2.402 2.298 2.466 . 0 0 "[ . 1 . 2]" 1
137 1 14 ILE HA 1 15 ALA H 3.000 . 3.500 3.522 3.508 3.545 0.045 9 0 "[ . 1 . 2]" 1
138 1 14 ILE HA 1 17 TYR H 3.000 . 3.500 3.399 3.048 3.523 0.023 15 0 "[ . 1 . 2]" 1
139 1 14 ILE HA 1 17 TYR QB 3.000 . 4.500 3.259 2.330 4.507 0.007 1 0 "[ . 1 . 2]" 1
140 1 14 ILE HA 1 17 TYR QD 4.000 . 7.400 5.031 3.959 6.463 . 0 0 "[ . 1 . 2]" 1
141 1 14 ILE HA 1 18 ASN H 3.000 . 3.500 3.227 2.442 3.516 0.016 8 0 "[ . 1 . 2]" 1
142 1 14 ILE HB 1 15 ALA H 2.500 . 2.700 2.619 2.325 2.710 0.010 18 0 "[ . 1 . 2]" 1
143 1 15 ALA HA 1 18 ASN QB 4.000 . 5.000 4.060 2.904 4.978 . 0 0 "[ . 1 . 2]" 1
144 1 16 GLY QA 1 17 TYR H 3.000 . 4.500 2.908 2.855 2.938 . 0 0 "[ . 1 . 2]" 1
145 1 17 TYR H 1 17 TYR QB 2.500 . 3.300 2.455 2.226 2.804 . 0 0 "[ . 1 . 2]" 1
146 1 17 TYR H 1 17 TYR QD 3.000 . 5.900 3.832 2.902 4.462 . 0 0 "[ . 1 . 2]" 1
147 1 17 TYR H 1 18 ASN H 2.500 . 3.100 2.033 1.798 2.547 0.002 6 0 "[ . 1 . 2]" 1
148 1 17 TYR H 1 19 LEU H 3.000 . 3.500 3.355 2.843 3.520 0.020 10 0 "[ . 1 . 2]" 1
149 1 17 TYR HA 1 18 ASN H 3.000 . 3.500 3.467 3.135 3.551 0.051 16 0 "[ . 1 . 2]" 1
150 1 17 TYR HA 1 20 TYR H 4.000 . 5.000 4.217 3.376 4.765 . 0 0 "[ . 1 . 2]" 1
151 1 17 TYR HA 1 20 TYR QB 4.000 . 6.000 4.493 3.577 6.004 0.004 1 0 "[ . 1 . 2]" 1
152 1 17 TYR HA 1 21 ARG H 4.000 . 5.000 4.079 2.527 5.000 0.000 4 0 "[ . 1 . 2]" 1
153 1 17 TYR QB 1 18 ASN H 2.500 . 3.700 2.812 1.974 3.620 . 0 0 "[ . 1 . 2]" 1
154 1 17 TYR QD 1 18 ASN H 3.000 . 5.900 4.466 2.542 5.014 . 0 0 "[ . 1 . 2]" 1
155 1 17 TYR QD 1 18 ASN HB3 4.000 . 7.400 6.636 3.944 7.347 . 0 0 "[ . 1 . 2]" 1
156 1 17 TYR QD 1 20 TYR QB 3.000 . 6.400 5.697 4.582 6.405 0.005 1 0 "[ . 1 . 2]" 1
157 1 18 ASN H 1 18 ASN HA 3.000 . 3.500 2.877 2.773 2.946 . 0 0 "[ . 1 . 2]" 1
158 1 18 ASN H 1 18 ASN HB2 3.000 . 3.500 2.498 2.149 3.593 0.093 3 0 "[ . 1 . 2]" 1
159 1 18 ASN H 1 18 ASN HB3 3.000 . 3.500 3.159 2.484 3.535 0.035 14 0 "[ . 1 . 2]" 1
160 1 18 ASN H 1 19 LEU H 2.500 . 3.100 2.498 1.880 2.748 . 0 0 "[ . 1 . 2]" 1
161 1 18 ASN H 1 19 LEU HG 4.000 . 5.000 4.526 3.190 4.999 . 0 0 "[ . 1 . 2]" 1
162 1 18 ASN H 1 20 TYR H 4.000 . 5.000 4.268 2.989 4.755 . 0 0 "[ . 1 . 2]" 1
163 1 18 ASN HA 1 19 LEU H 4.000 . 5.000 3.294 3.041 3.552 . 0 0 "[ . 1 . 2]" 1
164 1 18 ASN HA 1 21 ARG QB 3.000 . 4.000 3.371 2.889 3.999 . 0 0 "[ . 1 . 2]" 1
165 1 18 ASN HB2 1 19 LEU H 4.000 . 5.000 3.872 3.010 4.375 . 0 0 "[ . 1 . 2]" 1
166 1 18 ASN HB2 1 22 ALA H 4.000 . 5.000 4.994 4.829 5.036 0.036 8 0 "[ . 1 . 2]" 1
167 1 18 ASN HB3 1 19 LEU H 4.000 . 5.000 3.739 2.610 4.460 . 0 0 "[ . 1 . 2]" 1
168 1 19 LEU H 1 19 LEU HA 3.000 . 3.500 2.883 2.764 2.936 . 0 0 "[ . 1 . 2]" 1
169 1 19 LEU H 1 19 LEU QB 3.000 . 4.100 2.346 2.124 2.883 . 0 0 "[ . 1 . 2]" 1
170 1 19 LEU H 1 19 LEU QD 3.000 . 5.200 3.231 2.091 3.698 . 0 0 "[ . 1 . 2]" 1
171 1 19 LEU H 1 19 LEU HG 4.000 . 5.000 2.868 1.966 3.575 . 0 0 "[ . 1 . 2]" 1
172 1 19 LEU H 1 20 TYR H 2.500 . 3.100 2.425 2.072 2.758 . 0 0 "[ . 1 . 2]" 1
173 1 19 LEU H 1 20 TYR QB 4.000 . 6.000 4.258 3.839 4.796 . 0 0 "[ . 1 . 2]" 1
174 1 19 LEU H 1 21 ARG H 4.000 . 5.000 4.076 3.525 4.770 . 0 0 "[ . 1 . 2]" 1
175 1 19 LEU H 1 22 ALA H 4.000 . 5.000 4.268 3.759 4.647 . 0 0 "[ . 1 . 2]" 1
176 1 19 LEU H 1 22 ALA MB 3.000 . 5.000 4.254 3.856 4.645 . 0 0 "[ . 1 . 2]" 1
177 1 19 LEU H 1 23 ILE H 4.000 . 5.000 4.998 4.892 5.029 0.029 3 0 "[ . 1 . 2]" 1
178 1 19 LEU HA 1 20 TYR H 3.000 . 4.000 3.382 2.966 3.570 . 0 0 "[ . 1 . 2]" 1
179 1 19 LEU HA 1 22 ALA H 4.000 . 5.000 4.915 3.973 5.015 0.015 18 0 "[ . 1 . 2]" 1
180 1 19 LEU HA 1 22 ALA MB 3.000 . 4.300 4.159 2.697 4.322 0.022 9 0 "[ . 1 . 2]" 1
181 1 19 LEU HA 1 23 ILE H 4.000 . 5.000 4.028 3.140 4.614 . 0 0 "[ . 1 . 2]" 1
182 1 19 LEU QB 1 20 TYR H 2.500 . 3.700 3.197 2.424 3.715 0.015 18 0 "[ . 1 . 2]" 1
183 1 19 LEU HG 1 20 TYR H 4.000 . 5.000 4.403 2.359 5.006 0.006 4 0 "[ . 1 . 2]" 1
184 1 20 TYR H 1 20 TYR QB 2.500 . 3.300 2.556 2.112 3.047 . 0 0 "[ . 1 . 2]" 1
185 1 20 TYR H 1 20 TYR QD 3.000 . 5.900 3.990 2.247 4.523 . 0 0 "[ . 1 . 2]" 1
186 1 20 TYR H 1 21 ARG H 2.500 . 3.100 2.258 2.057 2.935 . 0 0 "[ . 1 . 2]" 1
187 1 20 TYR H 1 22 ALA H 4.000 . 5.000 3.257 2.601 4.273 . 0 0 "[ . 1 . 2]" 1
188 1 20 TYR HA 1 20 TYR QD 3.000 . 4.500 2.783 2.106 3.682 . 0 0 "[ . 1 . 2]" 1
189 1 20 TYR HA 1 21 ARG H 4.000 . 5.000 3.533 2.948 3.569 . 0 0 "[ . 1 . 2]" 1
190 1 20 TYR HA 1 22 ALA H 4.000 . 5.000 4.615 4.239 4.866 . 0 0 "[ . 1 . 2]" 1
191 1 20 TYR HA 1 23 ILE H 4.000 . 5.000 3.878 3.674 4.340 . 0 0 "[ . 1 . 2]" 1
192 1 20 TYR HA 1 23 ILE HB 3.000 . 3.300 2.846 2.597 3.334 0.034 12 0 "[ . 1 . 2]" 1
193 1 20 TYR HA 1 24 LYS H 4.000 . 5.000 3.684 3.304 4.462 . 0 0 "[ . 1 . 2]" 1
194 1 20 TYR QB 1 21 ARG H 2.500 . 3.700 2.429 2.034 3.738 0.038 12 0 "[ . 1 . 2]" 1
195 1 20 TYR QB 1 21 ARG HA 4.000 . 6.000 3.809 3.648 4.445 . 0 0 "[ . 1 . 2]" 1
196 1 20 TYR QD 1 21 ARG H 3.000 . 5.900 4.060 2.890 4.660 . 0 0 "[ . 1 . 2]" 1
197 1 21 ARG H 1 21 ARG HA 2.500 . 2.700 2.780 2.755 2.869 0.169 12 0 "[ . 1 . 2]" 1
198 1 21 ARG H 1 21 ARG QB 2.500 . 3.700 2.192 2.032 2.727 . 0 0 "[ . 1 . 2]" 1
199 1 21 ARG H 1 22 ALA H 2.500 . 3.100 2.707 1.976 2.829 . 0 0 "[ . 1 . 2]" 1
200 1 21 ARG H 1 23 ILE H 4.000 . 5.000 4.241 2.620 4.532 . 0 0 "[ . 1 . 2]" 1
201 1 21 ARG HA 1 21 ARG QB 2.500 . 3.700 2.475 2.336 2.531 . 0 0 "[ . 1 . 2]" 1
202 1 21 ARG HA 1 21 ARG QG 3.000 . 4.300 2.253 2.021 2.862 . 0 0 "[ . 1 . 2]" 1
203 1 21 ARG HA 1 22 ALA H 3.000 . 3.500 3.532 3.501 3.545 0.045 3 0 "[ . 1 . 2]" 1
204 1 21 ARG HA 1 23 ILE H 4.000 . 5.000 4.899 4.520 5.018 0.018 11 0 "[ . 1 . 2]" 1
205 1 21 ARG HA 1 24 LYS H 4.000 . 5.000 4.116 3.695 4.445 . 0 0 "[ . 1 . 2]" 1
206 1 21 ARG HA 1 24 LYS QB 3.000 . 4.300 3.404 2.651 4.304 0.004 12 0 "[ . 1 . 2]" 1
207 1 21 ARG QB 1 22 ALA H 3.000 . 3.800 2.548 2.302 2.853 . 0 0 "[ . 1 . 2]" 1
208 1 22 ALA H 1 22 ALA HA 3.000 . 3.500 2.857 2.791 2.912 . 0 0 "[ . 1 . 2]" 1
209 1 22 ALA H 1 22 ALA MB 3.000 . 4.100 2.186 2.045 2.287 . 0 0 "[ . 1 . 2]" 1
210 1 22 ALA H 1 23 ILE H 2.500 . 3.100 2.616 2.339 2.926 . 0 0 "[ . 1 . 2]" 1
211 1 22 ALA H 1 23 ILE MD 4.000 2.800 6.000 4.876 4.562 5.495 . 0 0 "[ . 1 . 2]" 1
212 1 22 ALA H 1 24 LYS H 4.000 . 5.000 4.216 3.822 4.504 . 0 0 "[ . 1 . 2]" 1
213 1 22 ALA HA 1 23 ILE H 4.000 . 5.000 3.558 3.499 3.576 . 0 0 "[ . 1 . 2]" 1
214 1 22 ALA HA 1 24 LYS H 4.000 . 5.000 4.588 4.272 4.938 . 0 0 "[ . 1 . 2]" 1
215 1 22 ALA HA 1 25 LYS H 3.000 . 3.500 3.497 3.423 3.515 0.015 7 0 "[ . 1 . 2]" 1
216 1 22 ALA HA 1 25 LYS HB2 3.000 . 3.500 3.039 2.417 3.503 0.003 18 0 "[ . 1 . 2]" 1
217 1 23 ILE H 1 23 ILE HA 2.500 . 2.700 2.750 2.729 2.769 0.069 12 0 "[ . 1 . 2]" 1
218 1 23 ILE H 1 23 ILE HB 2.500 . 2.700 2.652 2.542 2.701 0.001 1 0 "[ . 1 . 2]" 1
219 1 23 ILE H 1 24 LYS H 2.500 . 3.100 2.887 2.761 3.091 . 0 0 "[ . 1 . 2]" 1
220 1 23 ILE HA 1 23 ILE HB 3.000 . 3.300 3.017 3.015 3.020 . 0 0 "[ . 1 . 2]" 1
221 1 23 ILE HA 1 23 ILE HG12 3.000 . 3.300 3.013 2.482 3.221 . 0 0 "[ . 1 . 2]" 1
222 1 23 ILE HA 1 24 LYS H 3.000 . 3.500 3.540 3.519 3.554 0.054 20 0 "[ . 1 . 2]" 1
223 1 23 ILE HB 1 24 LYS H 2.500 . 2.700 2.406 2.116 2.678 . 0 0 "[ . 1 . 2]" 1
224 1 24 LYS H 1 24 LYS HA 2.500 . 2.700 2.761 2.747 2.773 0.073 17 0 "[ . 1 . 2]" 1
225 1 24 LYS H 1 24 LYS QB 3.000 . 4.100 2.305 2.073 2.529 . 0 0 "[ . 1 . 2]" 1
226 1 24 LYS H 1 24 LYS QG 2.500 . 3.300 2.539 2.071 3.140 . 0 0 "[ . 1 . 2]" 1
227 1 24 LYS H 1 25 LYS H 2.500 . 3.100 2.734 2.688 2.778 . 0 0 "[ . 1 . 2]" 1
228 1 24 LYS HA 1 24 LYS QG 3.000 . 3.900 2.669 2.147 3.341 . 0 0 "[ . 1 . 2]" 1
229 1 24 LYS HA 1 25 LYS H 3.000 . 3.500 3.493 3.462 3.508 0.008 6 0 "[ . 1 . 2]" 1
230 1 24 LYS HA 1 26 LYS H 4.000 . 5.000 4.380 3.635 5.002 0.002 17 0 "[ . 1 . 2]" 1
231 1 24 LYS QB 1 25 LYS H 2.500 . 3.700 3.034 2.729 3.547 . 0 0 "[ . 1 . 2]" 1
232 1 25 LYS H 1 25 LYS HA 2.500 . 3.100 2.880 2.796 2.943 . 0 0 "[ . 1 . 2]" 1
233 1 25 LYS H 1 25 LYS QB 3.000 . 4.100 2.231 2.040 2.379 . 0 0 "[ . 1 . 2]" 1
234 1 25 LYS H 1 25 LYS QD 3.000 . 4.500 4.145 3.143 4.500 . 0 0 "[ . 1 . 2]" 1
235 1 25 LYS H 1 25 LYS QG 3.000 . 4.500 3.453 2.571 4.051 . 0 0 "[ . 1 . 2]" 1
236 1 25 LYS HA 1 25 LYS QD 3.000 . 4.300 3.421 1.994 4.095 . 0 0 "[ . 1 . 2]" 1
237 1 25 LYS HA 1 26 LYS H 3.000 . 3.500 2.793 2.194 3.551 0.051 17 0 "[ . 1 . 2]" 1
238 1 25 LYS QB 1 26 LYS H 3.000 . 4.500 3.474 2.162 4.008 . 0 0 "[ . 1 . 2]" 1
239 1 26 LYS H 1 26 LYS QB 3.000 . 4.100 2.780 2.198 3.373 . 0 0 "[ . 1 . 2]" 1
240 1 26 LYS H 1 26 LYS QG 3.000 . 4.100 3.307 2.008 4.193 0.093 20 0 "[ . 1 . 2]" 1
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