NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
408499 |
1yyb   |
6556 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1yyb
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 182
_Distance_constraint_stats_list.Viol_count 181
_Distance_constraint_stats_list.Viol_total 332.661
_Distance_constraint_stats_list.Viol_max 0.176
_Distance_constraint_stats_list.Viol_rms 0.0215
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0046
_Distance_constraint_stats_list.Viol_average_violations_only 0.0919
_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 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 GLU 1.721 0.089 19 0 "[ . 1 . 2]"
1 6 GLU 2.552 0.133 14 0 "[ . 1 . 2]"
1 7 LEU 1.906 0.122 14 0 "[ . 1 . 2]"
1 8 GLU 4.273 0.133 14 0 "[ . 1 . 2]"
1 9 ALA 0.001 0.001 14 0 "[ . 1 . 2]"
1 10 LEU 2.982 0.122 14 0 "[ . 1 . 2]"
1 11 ARG 1.715 0.095 1 0 "[ . 1 . 2]"
1 12 ARG 7.662 0.176 13 0 "[ . 1 . 2]"
1 13 GLN 5.936 0.176 13 0 "[ . 1 . 2]"
1 14 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 LEU 4.517 0.106 10 0 "[ . 1 . 2]"
1 16 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 ASP 0.000 0.000 . 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 SER HA 1 2 SER HB3 2.900 . 4.100 2.411 2.335 2.543 . 0 0 "[ . 1 . 2]" 1
2 1 2 SER HA 1 3 ALA MB 5.300 . 6.500 4.257 4.243 4.349 . 0 0 "[ . 1 . 2]" 1
3 1 2 SER HA 1 4 ASP HB3 4.300 . 5.500 5.387 5.371 5.397 . 0 0 "[ . 1 . 2]" 1
4 1 2 SER HA 1 5 GLU QB 3.200 . 4.400 1.915 1.802 1.951 . 0 0 "[ . 1 . 2]" 1
5 1 2 SER HA 1 6 GLU HB2 3.200 . 4.400 4.229 4.221 4.234 . 0 0 "[ . 1 . 2]" 1
6 1 2 SER HA 1 6 GLU QB 3.300 . 4.500 4.119 4.111 4.125 . 0 0 "[ . 1 . 2]" 1
7 1 2 SER HB2 1 5 GLU QB 3.300 . 4.500 3.876 3.579 4.153 . 0 0 "[ . 1 . 2]" 1
8 1 2 SER HB2 1 6 GLU QB 3.300 . 4.500 2.719 2.071 3.444 . 0 0 "[ . 1 . 2]" 1
9 1 2 SER HB3 1 6 GLU HA 2.800 . 4.000 3.537 3.263 3.803 . 0 0 "[ . 1 . 2]" 1
10 1 3 ALA HA 1 4 ASP H 4.000 . 5.200 3.539 3.533 3.549 . 0 0 "[ . 1 . 2]" 1
11 1 3 ALA HA 1 6 GLU QB 3.000 . 4.200 3.828 3.736 3.975 . 0 0 "[ . 1 . 2]" 1
12 1 3 ALA MB 1 4 ASP H 3.400 . 4.600 2.179 2.068 2.230 . 0 0 "[ . 1 . 2]" 1
13 1 3 ALA MB 1 4 ASP HA 5.300 . 6.500 3.807 3.772 3.817 . 0 0 "[ . 1 . 2]" 1
14 1 3 ALA MB 1 5 GLU HB3 3.900 . 5.100 5.016 5.008 5.071 . 0 0 "[ . 1 . 2]" 1
15 1 3 ALA MB 1 6 GLU QB 3.900 . 5.100 4.849 4.806 4.913 . 0 0 "[ . 1 . 2]" 1
16 1 4 ASP H 1 4 ASP HB2 3.200 . 4.400 2.692 2.651 2.707 . 0 0 "[ . 1 . 2]" 1
17 1 4 ASP H 1 4 ASP HB3 3.100 . 4.300 2.385 2.367 2.412 . 0 0 "[ . 1 . 2]" 1
18 1 4 ASP HA 1 4 ASP HB2 2.800 . 4.000 2.446 2.441 2.453 . 0 0 "[ . 1 . 2]" 1
19 1 4 ASP HA 1 5 GLU H 3.100 . 4.300 3.491 3.486 3.498 . 0 0 "[ . 1 . 2]" 1
20 1 4 ASP HA 1 6 GLU H 4.200 . 5.400 4.744 4.722 4.782 . 0 0 "[ . 1 . 2]" 1
21 1 4 ASP HA 1 7 LEU H 4.000 . 5.200 3.761 3.736 3.796 . 0 0 "[ . 1 . 2]" 1
22 1 4 ASP HA 1 7 LEU HB2 3.100 . 4.300 3.028 2.894 3.087 . 0 0 "[ . 1 . 2]" 1
23 1 4 ASP HA 1 7 LEU HB3 3.200 . 4.400 3.528 3.475 3.649 . 0 0 "[ . 1 . 2]" 1
24 1 4 ASP HA 1 7 LEU MD1 4.000 . 5.200 4.544 3.508 4.898 . 0 0 "[ . 1 . 2]" 1
25 1 4 ASP HB3 1 5 GLU H 3.100 . 4.300 2.593 2.540 2.614 . 0 0 "[ . 1 . 2]" 1
26 1 5 GLU H 1 5 GLU HA 2.900 . 4.100 2.767 2.751 2.774 . 0 0 "[ . 1 . 2]" 1
27 1 5 GLU H 1 5 GLU QB 2.600 . 3.800 2.119 2.110 2.179 . 0 0 "[ . 1 . 2]" 1
28 1 5 GLU H 1 5 GLU QG 3.500 . 4.700 3.878 3.865 3.974 . 0 0 "[ . 1 . 2]" 1
29 1 5 GLU H 1 6 GLU H 2.800 . 4.000 2.928 2.915 2.979 . 0 0 "[ . 1 . 2]" 1
30 1 5 GLU HA 1 5 GLU QB 2.200 . 3.400 2.245 2.238 2.299 . 0 0 "[ . 1 . 2]" 1
31 1 5 GLU QB 1 5 GLU QG 2.200 . 3.400 2.086 2.018 2.092 . 0 0 "[ . 1 . 2]" 1
32 1 5 GLU QB 1 8 GLU H 2.600 . 4.600 4.686 4.678 4.689 0.089 19 0 "[ . 1 . 2]" 1
33 1 5 GLU QG 1 6 GLU H 3.400 . 4.600 2.742 2.683 3.635 . 0 0 "[ . 1 . 2]" 1
34 1 5 GLU HG2 1 9 ALA H 3.900 . 5.100 4.892 4.657 4.908 . 0 0 "[ . 1 . 2]" 1
35 1 6 GLU H 1 6 GLU QB 2.400 . 3.600 2.077 2.070 2.087 . 0 0 "[ . 1 . 2]" 1
36 1 6 GLU H 1 6 GLU HG2 3.000 . 4.200 4.011 4.001 4.026 . 0 0 "[ . 1 . 2]" 1
37 1 6 GLU H 1 6 GLU HG3 3.400 . 4.600 4.402 4.397 4.407 . 0 0 "[ . 1 . 2]" 1
38 1 6 GLU H 1 7 LEU H 2.900 . 4.100 2.897 2.894 2.906 . 0 0 "[ . 1 . 2]" 1
39 1 6 GLU HA 1 6 GLU QB 2.000 . 3.200 2.485 2.481 2.490 . 0 0 "[ . 1 . 2]" 1
40 1 6 GLU HA 1 7 LEU H 2.600 . 3.800 3.548 3.546 3.551 . 0 0 "[ . 1 . 2]" 1
41 1 6 GLU HA 1 9 ALA MB 2.400 . 3.600 3.117 3.100 3.146 . 0 0 "[ . 1 . 2]" 1
42 1 6 GLU QB 1 6 GLU HG2 2.100 . 3.300 2.392 2.389 2.395 . 0 0 "[ . 1 . 2]" 1
43 1 6 GLU QB 1 7 LEU H 2.900 . 4.100 2.195 2.189 2.200 . 0 0 "[ . 1 . 2]" 1
44 1 6 GLU QB 1 8 GLU H 2.600 . 4.100 4.228 4.224 4.233 0.133 14 0 "[ . 1 . 2]" 1
45 1 6 GLU QB 1 9 ALA MB 3.700 . 4.900 4.726 4.722 4.730 . 0 0 "[ . 1 . 2]" 1
46 1 6 GLU HB2 1 6 GLU HG3 2.200 . 3.400 2.349 2.341 2.357 . 0 0 "[ . 1 . 2]" 1
47 1 6 GLU HG2 1 9 ALA MB 5.300 . 6.500 4.475 4.445 4.496 . 0 0 "[ . 1 . 2]" 1
48 1 7 LEU H 1 7 LEU HA 2.600 . 3.800 2.784 2.780 2.787 . 0 0 "[ . 1 . 2]" 1
49 1 7 LEU H 1 7 LEU HB2 2.500 . 3.700 2.061 2.045 2.072 . 0 0 "[ . 1 . 2]" 1
50 1 7 LEU H 1 7 LEU MD1 4.500 . 5.700 3.342 3.055 4.169 . 0 0 "[ . 1 . 2]" 1
51 1 7 LEU H 1 8 GLU H 3.400 . 4.600 2.557 2.555 2.561 . 0 0 "[ . 1 . 2]" 1
52 1 7 LEU H 1 10 LEU HB3 3.100 . 4.700 4.795 4.786 4.822 0.122 14 0 "[ . 1 . 2]" 1
53 1 7 LEU HA 1 7 LEU HB3 2.500 . 3.700 2.891 2.856 2.908 . 0 0 "[ . 1 . 2]" 1
54 1 7 LEU HA 1 8 GLU H 2.400 . 3.600 3.470 3.467 3.474 . 0 0 "[ . 1 . 2]" 1
55 1 7 LEU HA 1 10 LEU HB2 2.000 . 3.200 2.720 2.643 2.869 . 0 0 "[ . 1 . 2]" 1
56 1 7 LEU HB2 1 8 GLU H 3.300 . 4.500 3.246 3.126 3.295 . 0 0 "[ . 1 . 2]" 1
57 1 7 LEU HB3 1 8 GLU H 2.500 . 3.700 2.866 2.828 2.927 . 0 0 "[ . 1 . 2]" 1
58 1 7 LEU HB3 1 8 GLU HA 2.500 . 3.700 3.675 3.668 3.679 . 0 0 "[ . 1 . 2]" 1
59 1 8 GLU H 1 8 GLU HA 2.400 . 3.600 2.756 2.750 2.760 . 0 0 "[ . 1 . 2]" 1
60 1 8 GLU H 1 8 GLU QG 3.100 . 4.300 3.722 3.508 4.000 . 0 0 "[ . 1 . 2]" 1
61 1 8 GLU H 1 11 ARG HG3 2.900 . 4.100 3.998 3.993 4.004 . 0 0 "[ . 1 . 2]" 1
62 1 8 GLU QB 1 9 ALA H 2.800 . 4.000 2.701 2.637 2.757 . 0 0 "[ . 1 . 2]" 1
63 1 8 GLU QG 1 9 ALA H 3.900 . 5.100 4.319 4.235 4.435 . 0 0 "[ . 1 . 2]" 1
64 1 8 GLU QG 1 10 LEU H 4.600 . 5.800 5.540 5.468 5.598 . 0 0 "[ . 1 . 2]" 1
65 1 9 ALA H 1 9 ALA HA 2.500 . 3.700 2.870 2.855 2.874 . 0 0 "[ . 1 . 2]" 1
66 1 9 ALA H 1 9 ALA MB 2.400 . 3.600 2.068 2.056 2.093 . 0 0 "[ . 1 . 2]" 1
67 1 9 ALA H 1 10 LEU H 2.600 . 3.800 2.347 2.329 2.369 . 0 0 "[ . 1 . 2]" 1
68 1 9 ALA H 1 10 LEU MD1 4.500 . 6.000 5.955 5.937 6.001 0.001 14 0 "[ . 1 . 2]" 1
69 1 9 ALA HA 1 9 ALA MB 2.400 . 3.600 2.094 2.091 2.099 . 0 0 "[ . 1 . 2]" 1
70 1 9 ALA HA 1 12 ARG QB 2.900 . 4.100 2.604 2.447 2.955 . 0 0 "[ . 1 . 2]" 1
71 1 9 ALA MB 1 10 LEU H 3.000 . 4.200 2.812 2.779 2.829 . 0 0 "[ . 1 . 2]" 1
72 1 9 ALA MB 1 10 LEU MD1 3.600 . 4.800 4.656 4.646 4.687 . 0 0 "[ . 1 . 2]" 1
73 1 10 LEU H 1 10 LEU HB2 2.300 . 3.500 2.550 2.523 2.619 . 0 0 "[ . 1 . 2]" 1
74 1 10 LEU H 1 10 LEU HB3 2.600 . 3.800 2.458 2.396 2.473 . 0 0 "[ . 1 . 2]" 1
75 1 10 LEU H 1 10 LEU MD1 4.300 . 5.500 4.012 4.001 4.031 . 0 0 "[ . 1 . 2]" 1
76 1 10 LEU H 1 11 ARG H 2.500 . 3.700 2.473 2.387 2.529 . 0 0 "[ . 1 . 2]" 1
77 1 10 LEU H 1 13 GLN H 2.700 . 4.200 4.254 4.233 4.269 0.069 15 0 "[ . 1 . 2]" 1
78 1 10 LEU HA 1 10 LEU HB2 2.400 . 3.600 2.467 2.440 2.476 . 0 0 "[ . 1 . 2]" 1
79 1 10 LEU HA 1 12 ARG H 3.200 . 4.400 4.269 4.242 4.280 . 0 0 "[ . 1 . 2]" 1
80 1 10 LEU HB2 1 10 LEU MD1 2.200 . 3.400 2.539 2.505 2.553 . 0 0 "[ . 1 . 2]" 1
81 1 10 LEU HB3 1 11 ARG H 2.400 . 3.600 2.453 2.225 2.666 . 0 0 "[ . 1 . 2]" 1
82 1 10 LEU HB3 1 11 ARG QD 2.700 . 3.900 3.822 3.791 3.846 . 0 0 "[ . 1 . 2]" 1
83 1 10 LEU MD1 1 11 ARG H 3.600 . 4.800 4.119 4.040 4.167 . 0 0 "[ . 1 . 2]" 1
84 1 10 LEU MD1 1 11 ARG HA 3.100 . 4.300 4.125 4.122 4.132 . 0 0 "[ . 1 . 2]" 1
85 1 11 ARG H 1 11 ARG HA 2.600 . 3.800 2.863 2.816 2.879 . 0 0 "[ . 1 . 2]" 1
86 1 11 ARG H 1 11 ARG QB 2.200 . 3.400 2.734 2.652 2.760 . 0 0 "[ . 1 . 2]" 1
87 1 11 ARG H 1 11 ARG HG3 3.800 . 5.000 2.773 2.687 3.115 . 0 0 "[ . 1 . 2]" 1
88 1 11 ARG HA 1 11 ARG QB 2.200 . 3.400 2.235 2.222 2.271 . 0 0 "[ . 1 . 2]" 1
89 1 11 ARG HA 1 11 ARG HG2 2.800 . 4.000 2.931 2.912 3.014 . 0 0 "[ . 1 . 2]" 1
90 1 11 ARG HA 1 12 ARG H 2.700 . 3.900 3.483 3.472 3.502 . 0 0 "[ . 1 . 2]" 1
91 1 11 ARG HA 1 14 ARG H 3.700 . 4.900 3.586 3.540 3.653 . 0 0 "[ . 1 . 2]" 1
92 1 11 ARG HA 1 15 LEU H 3.200 . 4.400 3.513 3.476 3.546 . 0 0 "[ . 1 . 2]" 1
93 1 11 ARG HA 1 15 LEU HB2 2.600 . 3.800 3.707 3.689 3.726 . 0 0 "[ . 1 . 2]" 1
94 1 11 ARG HA 1 15 LEU HB3 2.800 . 4.300 4.386 4.379 4.395 0.095 1 0 "[ . 1 . 2]" 1
95 1 11 ARG QB 1 11 ARG QD 2.300 . 3.500 2.024 1.947 2.738 . 0 0 "[ . 1 . 2]" 1
96 1 11 ARG QB 1 11 ARG HG3 2.500 . 3.700 2.148 2.145 2.154 . 0 0 "[ . 1 . 2]" 1
97 1 11 ARG QB 1 12 ARG H 2.100 . 3.300 2.896 2.725 2.955 . 0 0 "[ . 1 . 2]" 1
98 1 11 ARG QD 1 11 ARG HG2 2.300 . 3.500 2.108 2.101 2.144 . 0 0 "[ . 1 . 2]" 1
99 1 12 ARG H 1 12 ARG HA 2.700 . 3.900 2.891 2.885 2.896 . 0 0 "[ . 1 . 2]" 1
100 1 12 ARG H 1 12 ARG QB 2.200 . 3.400 2.308 2.185 2.515 . 0 0 "[ . 1 . 2]" 1
101 1 12 ARG H 1 12 ARG QD 4.300 . 5.500 3.851 2.467 4.505 . 0 0 "[ . 1 . 2]" 1
102 1 12 ARG H 1 12 ARG QG 3.200 . 4.400 3.140 2.269 4.061 . 0 0 "[ . 1 . 2]" 1
103 1 12 ARG H 1 13 GLN H 2.300 . 3.500 2.254 2.242 2.267 . 0 0 "[ . 1 . 2]" 1
104 1 12 ARG H 1 13 GLN HA 3.200 . 4.700 4.865 4.858 4.876 0.176 13 0 "[ . 1 . 2]" 1
105 1 12 ARG HA 1 12 ARG QB 2.600 . 3.800 2.423 2.329 2.495 . 0 0 "[ . 1 . 2]" 1
106 1 12 ARG HA 1 12 ARG QG 2.600 . 3.800 2.618 2.386 2.792 . 0 0 "[ . 1 . 2]" 1
107 1 12 ARG HA 1 13 GLN H 2.700 . 3.900 3.474 3.469 3.480 . 0 0 "[ . 1 . 2]" 1
108 1 12 ARG HA 1 13 GLN HA 2.800 . 4.600 4.678 4.671 4.683 0.083 20 0 "[ . 1 . 2]" 1
109 1 12 ARG HA 1 15 LEU H 3.200 . 4.400 3.201 3.181 3.218 . 0 0 "[ . 1 . 2]" 1
110 1 12 ARG HA 1 15 LEU HA 2.800 . 4.800 4.898 4.882 4.906 0.106 10 0 "[ . 1 . 2]" 1
111 1 12 ARG QB 1 12 ARG QG 2.000 . 3.200 2.013 1.991 2.022 . 0 0 "[ . 1 . 2]" 1
112 1 12 ARG QB 1 15 LEU H 3.200 . 4.700 4.742 4.720 4.768 0.068 3 0 "[ . 1 . 2]" 1
113 1 12 ARG QD 1 15 LEU HB3 2.700 . 3.900 3.539 3.209 3.703 . 0 0 "[ . 1 . 2]" 1
114 1 13 GLN H 1 13 GLN HA 2.600 . 3.800 2.805 2.800 2.810 . 0 0 "[ . 1 . 2]" 1
115 1 13 GLN H 1 13 GLN QB 2.400 . 3.600 2.219 2.102 2.259 . 0 0 "[ . 1 . 2]" 1
116 1 13 GLN H 1 14 ARG H 2.800 . 3.500 2.630 2.608 2.646 . 0 0 "[ . 1 . 2]" 1
117 1 13 GLN HA 1 13 GLN QB 2.200 . 3.400 2.385 2.312 2.530 . 0 0 "[ . 1 . 2]" 1
118 1 13 GLN QB 1 14 ARG H 2.800 . 4.000 2.440 2.387 2.534 . 0 0 "[ . 1 . 2]" 1
119 1 14 ARG H 1 14 ARG QB 2.300 . 3.500 2.173 2.081 2.542 . 0 0 "[ . 1 . 2]" 1
120 1 14 ARG H 1 14 ARG QG 2.600 . 3.800 3.113 2.100 3.603 . 0 0 "[ . 1 . 2]" 1
121 1 14 ARG H 1 15 LEU H 2.600 . 3.800 2.447 2.432 2.456 . 0 0 "[ . 1 . 2]" 1
122 1 14 ARG HA 1 15 LEU H 3.200 . 4.400 3.516 3.499 3.525 . 0 0 "[ . 1 . 2]" 1
123 1 14 ARG QB 1 14 ARG QD 2.300 . 3.400 2.182 1.964 2.652 . 0 0 "[ . 1 . 2]" 1
124 1 15 LEU H 1 15 LEU HB2 2.400 . 3.600 2.603 2.571 2.652 . 0 0 "[ . 1 . 2]" 1
125 1 15 LEU H 1 15 LEU HB3 2.500 . 3.700 2.511 2.459 2.543 . 0 0 "[ . 1 . 2]" 1
126 1 15 LEU H 1 15 LEU MD1 4.200 . 5.400 4.084 4.052 4.099 . 0 0 "[ . 1 . 2]" 1
127 1 15 LEU HA 1 15 LEU HB2 2.700 . 3.900 2.456 2.432 2.469 . 0 0 "[ . 1 . 2]" 1
128 1 15 LEU HA 1 15 LEU HB3 2.300 . 3.500 3.002 2.998 3.006 . 0 0 "[ . 1 . 2]" 1
129 1 15 LEU HA 1 15 LEU MD1 2.200 . 3.400 2.680 1.960 3.183 . 0 0 "[ . 1 . 2]" 1
130 1 15 LEU HA 1 19 GLN HG3 3.000 . 4.200 3.955 3.671 4.002 . 0 0 "[ . 1 . 2]" 1
131 1 15 LEU HB2 1 16 ALA H 3.000 . 4.200 3.710 3.695 3.726 . 0 0 "[ . 1 . 2]" 1
132 1 15 LEU HB3 1 15 LEU MD1 2.100 . 3.300 2.548 2.126 3.149 . 0 0 "[ . 1 . 2]" 1
133 1 15 LEU HB3 1 16 ALA H 2.800 . 4.000 2.291 2.286 2.303 . 0 0 "[ . 1 . 2]" 1
134 1 15 LEU MD1 1 16 ALA MB 3.600 . 4.800 3.754 3.112 4.632 . 0 0 "[ . 1 . 2]" 1
135 1 15 LEU MD1 1 19 GLN QG 4.100 . 5.300 1.928 1.829 2.092 . 0 0 "[ . 1 . 2]" 1
136 1 16 ALA H 1 16 ALA HA 2.600 . 3.800 2.789 2.758 2.798 . 0 0 "[ . 1 . 2]" 1
137 1 16 ALA H 1 16 ALA MB 2.600 . 3.800 2.185 2.127 2.208 . 0 0 "[ . 1 . 2]" 1
138 1 16 ALA H 1 17 GLU H 2.300 . 3.500 2.716 2.674 2.919 . 0 0 "[ . 1 . 2]" 1
139 1 16 ALA HA 1 16 ALA MB 2.400 . 3.600 2.116 2.104 2.122 . 0 0 "[ . 1 . 2]" 1
140 1 16 ALA MB 1 17 GLU H 3.000 . 4.200 2.772 2.362 2.857 . 0 0 "[ . 1 . 2]" 1
141 1 16 ALA MB 1 17 GLU HG3 3.700 . 4.900 4.260 4.119 4.704 . 0 0 "[ . 1 . 2]" 1
142 1 17 GLU H 1 17 GLU HA 2.400 . 3.600 2.795 2.782 2.868 . 0 0 "[ . 1 . 2]" 1
143 1 17 GLU H 1 17 GLU QB 2.400 . 3.600 2.131 2.074 2.407 . 0 0 "[ . 1 . 2]" 1
144 1 17 GLU H 1 17 GLU HG3 2.900 . 4.100 3.147 2.322 3.903 . 0 0 "[ . 1 . 2]" 1
145 1 17 GLU H 1 18 LEU H 2.400 . 3.500 2.815 2.599 2.852 . 0 0 "[ . 1 . 2]" 1
146 1 17 GLU H 1 20 ALA H 3.700 . 4.900 4.684 4.621 4.713 . 0 0 "[ . 1 . 2]" 1
147 1 17 GLU HA 1 17 GLU HG3 3.400 . 4.600 2.659 2.434 3.673 . 0 0 "[ . 1 . 2]" 1
148 1 17 GLU HA 1 20 ALA MB 3.000 . 4.200 3.168 2.491 3.682 . 0 0 "[ . 1 . 2]" 1
149 1 17 GLU QB 1 18 LEU H 3.000 . 4.200 2.539 2.393 3.404 . 0 0 "[ . 1 . 2]" 1
150 1 18 LEU H 1 18 LEU HB2 2.300 . 3.500 2.302 2.162 2.692 . 0 0 "[ . 1 . 2]" 1
151 1 18 LEU H 1 18 LEU HB3 2.800 . 4.000 3.061 2.415 3.544 . 0 0 "[ . 1 . 2]" 1
152 1 18 LEU H 1 18 LEU MD1 4.500 . 5.700 3.483 2.024 4.246 . 0 0 "[ . 1 . 2]" 1
153 1 18 LEU H 1 19 GLN H 2.400 . 3.600 2.546 2.433 2.762 . 0 0 "[ . 1 . 2]" 1
154 1 18 LEU HA 1 18 LEU MD1 2.200 . 3.400 2.449 1.991 2.933 . 0 0 "[ . 1 . 2]" 1
155 1 18 LEU HA 1 19 GLN H 2.300 . 3.800 3.543 3.529 3.553 . 0 0 "[ . 1 . 2]" 1
156 1 18 LEU HA 1 20 ALA H 2.800 . 4.000 3.806 3.800 3.817 . 0 0 "[ . 1 . 2]" 1
157 1 18 LEU HB2 1 19 GLN H 3.500 . 4.700 3.217 2.605 3.892 . 0 0 "[ . 1 . 2]" 1
158 1 18 LEU HB3 1 19 GLN H 2.900 . 4.100 2.833 2.410 3.396 . 0 0 "[ . 1 . 2]" 1
159 1 19 GLN H 1 19 GLN HA 2.300 . 3.500 2.791 2.783 2.812 . 0 0 "[ . 1 . 2]" 1
160 1 19 GLN H 1 19 GLN QB 2.500 . 3.700 2.293 2.160 2.635 . 0 0 "[ . 1 . 2]" 1
161 1 19 GLN H 1 19 GLN QG 2.900 . 4.100 2.603 2.087 2.887 . 0 0 "[ . 1 . 2]" 1
162 1 19 GLN HA 1 19 GLN QB 2.000 . 3.200 2.441 2.290 2.497 . 0 0 "[ . 1 . 2]" 1
163 1 19 GLN HA 1 19 GLN QG 2.800 . 4.000 2.251 2.079 2.571 . 0 0 "[ . 1 . 2]" 1
164 1 19 GLN QB 1 20 ALA H 3.500 . 4.700 3.010 2.956 3.080 . 0 0 "[ . 1 . 2]" 1
165 1 19 GLN QB 1 20 ALA MB 3.900 . 5.100 3.777 3.457 4.030 . 0 0 "[ . 1 . 2]" 1
166 1 19 GLN QB 1 21 LYS H 5.100 . 6.300 4.786 4.557 5.279 . 0 0 "[ . 1 . 2]" 1
167 1 20 ALA H 1 20 ALA MB 2.900 . 4.100 2.305 2.126 2.475 . 0 0 "[ . 1 . 2]" 1
168 1 20 ALA HA 1 21 LYS H 3.000 . 4.200 3.170 2.841 3.568 . 0 0 "[ . 1 . 2]" 1
169 1 20 ALA MB 1 21 LYS H 3.600 . 4.800 3.174 2.172 3.667 . 0 0 "[ . 1 . 2]" 1
170 1 21 LYS H 1 21 LYS HA 3.000 . 4.200 2.892 2.801 2.942 . 0 0 "[ . 1 . 2]" 1
171 1 21 LYS H 1 21 LYS QB 3.300 . 4.500 2.313 2.105 2.522 . 0 0 "[ . 1 . 2]" 1
172 1 21 LYS H 1 21 LYS HG2 3.600 . 4.800 4.117 2.142 4.600 . 0 0 "[ . 1 . 2]" 1
173 1 21 LYS HA 1 21 LYS QB 2.600 . 3.800 2.429 2.181 2.498 . 0 0 "[ . 1 . 2]" 1
174 1 21 LYS QD 1 21 LYS HG2 2.400 . 3.600 2.325 2.144 2.503 . 0 0 "[ . 1 . 2]" 1
175 1 21 LYS QD 1 21 LYS HG3 2.200 . 3.400 2.341 2.147 2.504 . 0 0 "[ . 1 . 2]" 1
176 1 23 GLY QA 1 24 ASP H 3.700 . 4.900 2.290 2.111 2.675 . 0 0 "[ . 1 . 2]" 1
177 1 24 ASP HA 1 25 PRO HD2 2.900 . 4.100 2.593 2.010 3.926 . 0 0 "[ . 1 . 2]" 1
178 1 24 ASP HA 1 25 PRO HD3 3.400 . 4.600 2.675 1.987 4.078 . 0 0 "[ . 1 . 2]" 1
179 1 24 ASP HB2 1 25 PRO HD2 4.500 . 5.700 4.132 2.524 5.138 . 0 0 "[ . 1 . 2]" 1
180 1 24 ASP HB3 1 26 GLY H 4.800 . 6.000 4.538 2.624 5.816 . 0 0 "[ . 1 . 2]" 1
181 1 25 PRO HA 1 26 GLY H 3.900 . 5.100 2.976 2.154 3.577 . 0 0 "[ . 1 . 2]" 1
182 1 26 GLY H 1 27 ASP HB2 3.800 . 5.000 4.253 3.505 4.717 . 0 0 "[ . 1 . 2]" 1
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