NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
623216 |
5nwv   |
34133 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5nwv
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 280
_Distance_constraint_stats_list.Viol_count 44
_Distance_constraint_stats_list.Viol_total 18.148
_Distance_constraint_stats_list.Viol_max 0.037
_Distance_constraint_stats_list.Viol_rms 0.0022
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0002
_Distance_constraint_stats_list.Viol_average_violations_only 0.0206
_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 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 ALA 0.000 0.000 7 0 "[ . 1 . 2]"
1 5 PHE 0.000 0.000 7 0 "[ . 1 . 2]"
1 6 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 LEU 0.000 0.000 15 0 "[ . 1 . 2]"
1 25 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 LYS 0.001 0.001 20 0 "[ . 1 . 2]"
1 30 TRP 0.907 0.037 7 0 "[ . 1 . 2]"
1 31 ALA 0.709 0.037 7 0 "[ . 1 . 2]"
1 32 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 LEU 0.196 0.010 19 0 "[ . 1 . 2]"
1 34 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 ASN 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 ILE H 1 2 ILE HB . . 2.400 2.272 2.079 2.383 . 0 0 "[ . 1 . 2]" 1
2 1 2 ILE H 1 2 ILE MG . . 4.780 3.436 2.358 3.718 . 0 0 "[ . 1 . 2]" 1
3 1 2 ILE MG 1 3 GLY H . . 4.400 2.889 2.096 3.737 . 0 0 "[ . 1 . 2]" 1
4 1 4 ALA H 1 4 ALA MB . . 3.310 2.074 1.960 2.200 . 0 0 "[ . 1 . 2]" 1
5 1 4 ALA H 1 5 PHE H . . 3.570 2.483 2.342 2.619 . 0 0 "[ . 1 . 2]" 1
6 1 4 ALA HA 1 7 LEU H . . 4.650 3.301 2.873 3.662 . 0 0 "[ . 1 . 2]" 1
7 1 4 ALA HA 1 7 LEU QD . . 4.740 4.222 3.285 4.714 . 0 0 "[ . 1 . 2]" 1
8 1 4 ALA MB 1 5 PHE H . . 3.930 3.077 2.330 3.333 . 0 0 "[ . 1 . 2]" 1
9 1 4 ALA MB 1 5 PHE QD . . 4.870 4.121 3.104 4.870 0.000 7 0 "[ . 1 . 2]" 1
10 1 4 ALA MB 1 7 LEU MD1 . . 5.500 5.069 4.239 5.419 . 0 0 "[ . 1 . 2]" 1
11 1 4 ALA MB 1 7 LEU MD2 . . 5.500 4.882 3.364 5.446 . 0 0 "[ . 1 . 2]" 1
12 1 5 PHE H 1 5 PHE HB2 . . 3.830 2.368 1.950 3.475 . 0 0 "[ . 1 . 2]" 1
13 1 5 PHE H 1 5 PHE QB . . 3.260 2.150 1.919 2.489 . 0 0 "[ . 1 . 2]" 1
14 1 5 PHE H 1 5 PHE HB3 . . 3.830 3.132 2.004 3.467 . 0 0 "[ . 1 . 2]" 1
15 1 5 PHE H 1 5 PHE QD . . 4.080 2.659 1.985 3.951 . 0 0 "[ . 1 . 2]" 1
16 1 5 PHE H 1 6 GLY H . . 3.640 2.717 2.474 3.069 . 0 0 "[ . 1 . 2]" 1
17 1 5 PHE HA 1 5 PHE QD . . 4.170 2.785 2.033 3.751 . 0 0 "[ . 1 . 2]" 1
18 1 5 PHE HA 1 8 LEU H . . 5.330 3.404 3.074 3.756 . 0 0 "[ . 1 . 2]" 1
19 1 5 PHE HA 1 8 LEU HB2 . . 4.420 2.908 2.431 3.761 . 0 0 "[ . 1 . 2]" 1
20 1 5 PHE HA 1 8 LEU QB . . 3.810 2.767 2.346 3.433 . 0 0 "[ . 1 . 2]" 1
21 1 5 PHE HA 1 8 LEU HB3 . . 4.420 3.768 2.473 4.233 . 0 0 "[ . 1 . 2]" 1
22 1 5 PHE HA 1 9 GLY H . . 5.220 4.813 4.087 5.206 . 0 0 "[ . 1 . 2]" 1
23 1 5 PHE HB2 1 6 GLY H . . 4.580 3.077 2.030 4.125 . 0 0 "[ . 1 . 2]" 1
24 1 5 PHE HB3 1 6 GLY H . . 4.580 3.467 2.561 4.039 . 0 0 "[ . 1 . 2]" 1
25 1 6 GLY H 1 7 LEU H . . 3.700 2.626 2.328 2.897 . 0 0 "[ . 1 . 2]" 1
26 1 7 LEU H 1 7 LEU HB2 . . 3.500 2.210 2.003 2.479 . 0 0 "[ . 1 . 2]" 1
27 1 7 LEU H 1 7 LEU QB . . 2.990 2.100 1.977 2.209 . 0 0 "[ . 1 . 2]" 1
28 1 7 LEU H 1 7 LEU HB3 . . 3.500 2.753 2.448 3.082 . 0 0 "[ . 1 . 2]" 1
29 1 7 LEU H 1 7 LEU MD1 . . 4.930 4.139 3.868 4.342 . 0 0 "[ . 1 . 2]" 1
30 1 7 LEU H 1 7 LEU QD . . 4.150 3.434 3.025 3.717 . 0 0 "[ . 1 . 2]" 1
31 1 7 LEU H 1 7 LEU MD2 . . 4.930 3.763 3.111 4.317 . 0 0 "[ . 1 . 2]" 1
32 1 7 LEU H 1 8 LEU H . . 3.660 2.598 2.272 2.864 . 0 0 "[ . 1 . 2]" 1
33 1 7 LEU HA 1 7 LEU QD . . 3.670 2.339 1.892 2.952 . 0 0 "[ . 1 . 2]" 1
34 1 7 LEU HA 1 10 PHE H . . 5.500 3.132 2.888 3.422 . 0 0 "[ . 1 . 2]" 1
35 1 7 LEU HA 1 10 PHE HB2 . . 5.090 3.760 3.048 4.297 . 0 0 "[ . 1 . 2]" 1
36 1 7 LEU HA 1 10 PHE HB3 . . 2.690 2.353 2.001 2.683 . 0 0 "[ . 1 . 2]" 1
37 1 7 LEU HA 1 10 PHE QD . . 3.280 2.923 2.207 3.274 . 0 0 "[ . 1 . 2]" 1
38 1 7 LEU HA 1 11 LEU H . . 4.350 4.078 3.650 4.322 . 0 0 "[ . 1 . 2]" 1
39 1 7 LEU QD 1 10 PHE QD . . 3.530 2.291 1.771 3.012 . 0 0 "[ . 1 . 2]" 1
40 1 7 LEU QD 1 10 PHE QE . . 3.090 2.863 2.135 3.084 . 0 0 "[ . 1 . 2]" 1
41 1 7 LEU QD 1 11 LEU H . . 5.440 3.843 3.092 4.604 . 0 0 "[ . 1 . 2]" 1
42 1 7 LEU MD1 1 10 PHE H . . 5.500 4.712 3.813 5.472 . 0 0 "[ . 1 . 2]" 1
43 1 7 LEU MD1 1 10 PHE QD . . 4.540 2.519 1.952 3.451 . 0 0 "[ . 1 . 2]" 1
44 1 7 LEU MD1 1 10 PHE QE . . 3.630 3.139 2.172 3.597 . 0 0 "[ . 1 . 2]" 1
45 1 7 LEU MD2 1 10 PHE H . . 5.500 4.887 4.230 5.500 . 0 0 "[ . 1 . 2]" 1
46 1 7 LEU MD2 1 10 PHE QD . . 4.540 2.763 1.998 3.785 . 0 0 "[ . 1 . 2]" 1
47 1 7 LEU MD2 1 10 PHE QE . . 3.630 3.400 3.095 3.628 . 0 0 "[ . 1 . 2]" 1
48 1 8 LEU H 1 8 LEU HB2 . . 3.720 2.137 1.981 2.535 . 0 0 "[ . 1 . 2]" 1
49 1 8 LEU H 1 8 LEU QB . . 3.010 2.063 1.964 2.315 . 0 0 "[ . 1 . 2]" 1
50 1 8 LEU H 1 8 LEU HB3 . . 3.720 2.978 2.345 3.533 . 0 0 "[ . 1 . 2]" 1
51 1 8 LEU H 1 8 LEU MD1 . . 4.350 3.702 2.491 4.300 . 0 0 "[ . 1 . 2]" 1
52 1 8 LEU H 1 8 LEU QD . . 3.820 3.176 1.959 3.719 . 0 0 "[ . 1 . 2]" 1
53 1 8 LEU H 1 8 LEU MD2 . . 4.350 3.758 1.993 4.274 . 0 0 "[ . 1 . 2]" 1
54 1 8 LEU H 1 10 PHE H . . 4.840 4.061 3.812 4.507 . 0 0 "[ . 1 . 2]" 1
55 1 8 LEU HA 1 8 LEU QD . . 2.400 2.090 1.884 2.395 . 0 0 "[ . 1 . 2]" 1
56 1 8 LEU HA 1 10 PHE H . . 4.740 4.291 3.965 4.739 . 0 0 "[ . 1 . 2]" 1
57 1 8 LEU HA 1 11 LEU H . . 4.090 3.388 3.058 3.685 . 0 0 "[ . 1 . 2]" 1
58 1 8 LEU HA 1 11 LEU HB2 . . 4.170 3.401 2.853 3.956 . 0 0 "[ . 1 . 2]" 1
59 1 8 LEU HA 1 11 LEU HB3 . . 4.760 2.832 2.371 3.441 . 0 0 "[ . 1 . 2]" 1
60 1 8 LEU HA 1 12 ALA H . . 5.500 4.337 3.786 5.067 . 0 0 "[ . 1 . 2]" 1
61 1 8 LEU QB 1 9 GLY H . . 4.640 2.873 2.528 3.132 . 0 0 "[ . 1 . 2]" 1
62 1 9 GLY H 1 10 PHE H . . 3.690 2.523 2.226 2.803 . 0 0 "[ . 1 . 2]" 1
63 1 9 GLY QA 1 12 ALA H . . 4.500 3.510 3.252 3.780 . 0 0 "[ . 1 . 2]" 1
64 1 9 GLY QA 1 12 ALA MB . . 3.460 2.924 2.477 3.288 . 0 0 "[ . 1 . 2]" 1
65 1 10 PHE H 1 10 PHE HB2 . . 3.440 2.886 2.441 3.224 . 0 0 "[ . 1 . 2]" 1
66 1 10 PHE H 1 10 PHE HB3 . . 3.560 2.005 1.950 2.262 . 0 0 "[ . 1 . 2]" 1
67 1 10 PHE H 1 11 LEU H . . 3.590 2.468 2.320 2.655 . 0 0 "[ . 1 . 2]" 1
68 1 10 PHE H 1 11 LEU QD . . 5.500 5.351 5.118 5.489 . 0 0 "[ . 1 . 2]" 1
69 1 10 PHE H 1 12 ALA H . . 4.510 4.100 3.807 4.472 . 0 0 "[ . 1 . 2]" 1
70 1 10 PHE HA 1 10 PHE QD . . 4.010 2.885 2.246 3.278 . 0 0 "[ . 1 . 2]" 1
71 1 10 PHE HA 1 13 ALA H . . 5.100 3.258 2.985 3.481 . 0 0 "[ . 1 . 2]" 1
72 1 10 PHE HA 1 13 ALA MB . . 2.780 2.433 2.044 2.769 . 0 0 "[ . 1 . 2]" 1
73 1 10 PHE HB2 1 11 LEU H . . 4.240 4.182 4.091 4.235 . 0 0 "[ . 1 . 2]" 1
74 1 10 PHE HB3 1 11 LEU H . . 4.020 2.986 2.802 3.188 . 0 0 "[ . 1 . 2]" 1
75 1 10 PHE QD 1 11 LEU H . . 4.900 3.340 2.668 4.389 . 0 0 "[ . 1 . 2]" 1
76 1 10 PHE QD 1 11 LEU HA . . 4.480 3.750 3.072 4.401 . 0 0 "[ . 1 . 2]" 1
77 1 10 PHE QD 1 13 ALA MB . . 4.240 3.373 2.743 3.989 . 0 0 "[ . 1 . 2]" 1
78 1 11 LEU H 1 11 LEU HB2 . . 3.190 2.455 2.257 2.654 . 0 0 "[ . 1 . 2]" 1
79 1 11 LEU H 1 11 LEU HB3 . . 3.190 2.452 2.240 2.637 . 0 0 "[ . 1 . 2]" 1
80 1 11 LEU H 1 11 LEU QD . . 3.820 3.640 3.512 3.718 . 0 0 "[ . 1 . 2]" 1
81 1 11 LEU H 1 11 LEU HG . . 4.890 4.430 4.293 4.566 . 0 0 "[ . 1 . 2]" 1
82 1 11 LEU H 1 12 ALA H . . 3.610 2.594 2.448 2.742 . 0 0 "[ . 1 . 2]" 1
83 1 11 LEU H 1 13 ALA MB . . 5.330 4.583 4.118 4.953 . 0 0 "[ . 1 . 2]" 1
84 1 11 LEU HA 1 11 LEU HB2 . . 2.550 2.458 2.339 2.548 . 0 0 "[ . 1 . 2]" 1
85 1 11 LEU HA 1 11 LEU QD . . 2.920 2.377 1.902 2.914 . 0 0 "[ . 1 . 2]" 1
86 1 11 LEU HA 1 13 ALA H . . 5.500 4.045 3.582 4.732 . 0 0 "[ . 1 . 2]" 1
87 1 11 LEU HA 1 14 GLY H . . 5.500 3.356 2.995 3.791 . 0 0 "[ . 1 . 2]" 1
88 1 11 LEU HB2 1 12 ALA H . . 4.080 3.961 3.774 4.076 . 0 0 "[ . 1 . 2]" 1
89 1 11 LEU HB3 1 12 ALA H . . 4.520 2.775 2.631 3.055 . 0 0 "[ . 1 . 2]" 1
90 1 11 LEU QD 1 12 ALA H . . 4.770 3.525 2.556 4.249 . 0 0 "[ . 1 . 2]" 1
91 1 12 ALA H 1 12 ALA MB . . 3.010 2.073 1.935 2.189 . 0 0 "[ . 1 . 2]" 1
92 1 12 ALA H 1 13 ALA H . . 3.620 2.599 2.413 2.826 . 0 0 "[ . 1 . 2]" 1
93 1 12 ALA HA 1 14 GLY H . . 5.500 4.038 3.434 4.674 . 0 0 "[ . 1 . 2]" 1
94 1 13 ALA H 1 13 ALA MB . . 2.950 2.046 1.935 2.185 . 0 0 "[ . 1 . 2]" 1
95 1 13 ALA H 1 14 GLY H . . 3.440 2.591 2.441 2.819 . 0 0 "[ . 1 . 2]" 1
96 1 13 ALA MB 1 14 GLY H . . 3.500 2.810 2.382 3.016 . 0 0 "[ . 1 . 2]" 1
97 1 14 GLY H 1 15 SER H . . 3.330 2.567 2.326 2.808 . 0 0 "[ . 1 . 2]" 1
98 1 15 SER H 1 16 LYS H . . 3.580 2.642 2.371 2.903 . 0 0 "[ . 1 . 2]" 1
99 1 16 LYS H 1 16 LYS QB . . 3.410 2.381 2.331 2.504 . 0 0 "[ . 1 . 2]" 1
100 1 16 LYS H 1 16 LYS QD . . 4.620 3.154 1.801 4.164 . 0 0 "[ . 1 . 2]" 1
101 1 16 LYS H 1 16 LYS QG . . 3.670 2.604 1.980 3.233 . 0 0 "[ . 1 . 2]" 1
102 1 16 LYS H 1 17 LYS H . . 3.610 2.612 2.374 2.969 . 0 0 "[ . 1 . 2]" 1
103 1 16 LYS HA 1 16 LYS QB . . 2.400 2.387 2.347 2.399 . 0 0 "[ . 1 . 2]" 1
104 1 16 LYS HA 1 16 LYS QD . . 3.070 2.823 2.443 3.069 . 0 0 "[ . 1 . 2]" 1
105 1 16 LYS HA 1 16 LYS QG . . 2.550 2.410 2.299 2.537 . 0 0 "[ . 1 . 2]" 1
106 1 16 LYS QB 1 17 LYS H . . 5.500 2.749 2.360 3.130 . 0 0 "[ . 1 . 2]" 1
107 1 17 LYS H 1 17 LYS QB . . 3.610 2.300 1.988 3.074 . 0 0 "[ . 1 . 2]" 1
108 1 17 LYS H 1 17 LYS QG . . 3.550 2.791 1.877 3.506 . 0 0 "[ . 1 . 2]" 1
109 1 19 LYS H 1 19 LYS QB . . 2.840 2.264 2.029 2.573 . 0 0 "[ . 1 . 2]" 1
110 1 19 LYS H 1 19 LYS QG . . 3.350 2.931 1.937 3.338 . 0 0 "[ . 1 . 2]" 1
111 1 19 LYS QB 1 20 ASN H . . 3.290 2.830 2.498 3.290 . 0 0 "[ . 1 . 2]" 1
112 1 20 ASN H 1 21 GLU H . . 4.920 4.336 3.922 4.657 . 0 0 "[ . 1 . 2]" 1
113 1 20 ASN H 1 24 LEU QD . . 4.190 3.474 2.657 4.080 . 0 0 "[ . 1 . 2]" 1
114 1 20 ASN QB 1 21 GLU H . . 3.420 3.001 2.190 3.375 . 0 0 "[ . 1 . 2]" 1
115 1 20 ASN QB 1 22 GLN H . . 4.440 2.715 2.284 3.236 . 0 0 "[ . 1 . 2]" 1
116 1 20 ASN QB 1 23 GLU H . . 4.640 2.417 1.940 3.451 . 0 0 "[ . 1 . 2]" 1
117 1 21 GLU H 1 21 GLU QB . . 3.220 2.276 2.017 2.619 . 0 0 "[ . 1 . 2]" 1
118 1 21 GLU H 1 21 GLU HG2 . . 4.360 3.509 2.582 4.309 . 0 0 "[ . 1 . 2]" 1
119 1 21 GLU H 1 21 GLU QG . . 3.770 2.777 1.958 3.725 . 0 0 "[ . 1 . 2]" 1
120 1 21 GLU H 1 21 GLU HG3 . . 4.360 3.002 2.028 4.167 . 0 0 "[ . 1 . 2]" 1
121 1 21 GLU H 1 22 GLN H . . 3.680 2.720 2.577 2.882 . 0 0 "[ . 1 . 2]" 1
122 1 21 GLU H 1 23 GLU H . . 5.310 4.371 4.189 4.630 . 0 0 "[ . 1 . 2]" 1
123 1 21 GLU H 1 24 LEU QD . . 5.500 4.590 3.844 5.471 . 0 0 "[ . 1 . 2]" 1
124 1 21 GLU HA 1 21 GLU HG2 . . 4.200 2.493 2.001 3.420 . 0 0 "[ . 1 . 2]" 1
125 1 21 GLU HA 1 21 GLU QG . . 3.470 2.229 1.982 2.504 . 0 0 "[ . 1 . 2]" 1
126 1 21 GLU HA 1 21 GLU HG3 . . 4.200 2.992 2.192 3.584 . 0 0 "[ . 1 . 2]" 1
127 1 21 GLU HA 1 24 LEU H . . 5.500 3.301 3.104 3.514 . 0 0 "[ . 1 . 2]" 1
128 1 21 GLU HA 1 24 LEU QB . . 2.710 2.497 2.278 2.691 . 0 0 "[ . 1 . 2]" 1
129 1 21 GLU QB 1 22 GLN H . . 2.740 2.675 2.477 2.738 . 0 0 "[ . 1 . 2]" 1
130 1 22 GLN H 1 22 GLN QB . . 2.400 2.114 2.001 2.284 . 0 0 "[ . 1 . 2]" 1
131 1 22 GLN H 1 22 GLN QG . . 3.940 3.502 2.550 3.930 . 0 0 "[ . 1 . 2]" 1
132 1 22 GLN H 1 23 GLU H . . 3.230 2.817 2.675 2.935 . 0 0 "[ . 1 . 2]" 1
133 1 22 GLN H 1 24 LEU H . . 4.020 3.980 3.886 4.019 . 0 0 "[ . 1 . 2]" 1
134 1 22 GLN HA 1 22 GLN QG . . 3.330 2.241 2.042 2.605 . 0 0 "[ . 1 . 2]" 1
135 1 22 GLN HA 1 25 LEU QB . . 2.530 2.428 2.285 2.530 . 0 0 "[ . 1 . 2]" 1
136 1 22 GLN HA 1 25 LEU QD . . 3.490 2.924 2.399 3.374 . 0 0 "[ . 1 . 2]" 1
137 1 22 GLN HA 1 26 GLU H . . 5.500 4.438 4.112 4.847 . 0 0 "[ . 1 . 2]" 1
138 1 22 GLN QG 1 23 GLU H . . 5.500 4.116 3.164 4.484 . 0 0 "[ . 1 . 2]" 1
139 1 22 GLN QG 1 25 LEU QD . . 4.000 3.352 2.312 3.956 . 0 0 "[ . 1 . 2]" 1
140 1 23 GLU H 1 23 GLU QG . . 3.470 2.833 2.052 3.454 . 0 0 "[ . 1 . 2]" 1
141 1 23 GLU H 1 24 LEU H . . 3.430 2.699 2.579 2.764 . 0 0 "[ . 1 . 2]" 1
142 1 23 GLU HA 1 23 GLU HG2 . . 3.850 2.570 2.004 3.736 . 0 0 "[ . 1 . 2]" 1
143 1 23 GLU HA 1 23 GLU HG3 . . 3.850 3.282 2.155 3.767 . 0 0 "[ . 1 . 2]" 1
144 1 23 GLU HA 1 26 GLU H . . 5.500 3.411 3.241 3.545 . 0 0 "[ . 1 . 2]" 1
145 1 23 GLU HA 1 26 GLU QB . . 3.810 2.837 2.293 3.402 . 0 0 "[ . 1 . 2]" 1
146 1 23 GLU HA 1 27 LEU H . . 5.500 4.640 4.011 5.247 . 0 0 "[ . 1 . 2]" 1
147 1 23 GLU QB 1 24 LEU H . . 3.510 2.984 2.838 3.398 . 0 0 "[ . 1 . 2]" 1
148 1 24 LEU H 1 24 LEU HB2 . . 3.590 2.164 2.041 2.297 . 0 0 "[ . 1 . 2]" 1
149 1 24 LEU H 1 24 LEU QB . . 3.050 2.122 2.014 2.183 . 0 0 "[ . 1 . 2]" 1
150 1 24 LEU H 1 24 LEU HB3 . . 3.590 3.210 2.641 3.483 . 0 0 "[ . 1 . 2]" 1
151 1 24 LEU H 1 24 LEU QD . . 3.740 2.700 2.072 3.714 . 0 0 "[ . 1 . 2]" 1
152 1 24 LEU H 1 25 LEU H . . 3.490 2.491 2.437 2.583 . 0 0 "[ . 1 . 2]" 1
153 1 24 LEU HA 1 24 LEU QD . . 2.970 2.252 1.915 2.970 0.000 15 0 "[ . 1 . 2]" 1
154 1 24 LEU QB 1 25 LEU H . . 3.470 2.798 2.610 2.899 . 0 0 "[ . 1 . 2]" 1
155 1 24 LEU HB2 1 25 LEU H . . 4.190 3.212 2.827 3.861 . 0 0 "[ . 1 . 2]" 1
156 1 24 LEU HB3 1 25 LEU H . . 4.190 3.294 2.762 3.716 . 0 0 "[ . 1 . 2]" 1
157 1 24 LEU QD 1 25 LEU H . . 3.920 3.874 3.692 3.919 . 0 0 "[ . 1 . 2]" 1
158 1 25 LEU H 1 25 LEU HB2 . . 4.110 2.275 1.979 3.131 . 0 0 "[ . 1 . 2]" 1
159 1 25 LEU H 1 25 LEU QB . . 3.460 2.042 1.961 2.189 . 0 0 "[ . 1 . 2]" 1
160 1 25 LEU H 1 25 LEU HB3 . . 4.110 2.867 1.987 3.391 . 0 0 "[ . 1 . 2]" 1
161 1 25 LEU H 1 25 LEU QD . . 3.880 3.266 2.325 3.722 . 0 0 "[ . 1 . 2]" 1
162 1 25 LEU H 1 25 LEU HG . . 4.630 3.944 3.242 4.512 . 0 0 "[ . 1 . 2]" 1
163 1 25 LEU H 1 26 GLU H . . 3.370 2.654 2.465 2.796 . 0 0 "[ . 1 . 2]" 1
164 1 25 LEU HA 1 25 LEU QD . . 3.150 2.509 1.963 3.131 . 0 0 "[ . 1 . 2]" 1
165 1 25 LEU HA 1 25 LEU HG . . 3.570 2.605 2.087 3.557 . 0 0 "[ . 1 . 2]" 1
166 1 25 LEU HA 1 27 LEU H . . 5.500 4.277 3.938 4.899 . 0 0 "[ . 1 . 2]" 1
167 1 25 LEU HA 1 28 ASP H . . 4.090 3.263 2.890 3.634 . 0 0 "[ . 1 . 2]" 1
168 1 25 LEU HA 1 28 ASP HB2 . . 3.960 2.764 2.134 3.914 . 0 0 "[ . 1 . 2]" 1
169 1 25 LEU HA 1 28 ASP QB . . 3.440 2.527 2.120 3.149 . 0 0 "[ . 1 . 2]" 1
170 1 25 LEU HA 1 28 ASP HB3 . . 3.960 3.218 2.376 3.850 . 0 0 "[ . 1 . 2]" 1
171 1 25 LEU HA 1 29 LYS H . . 5.500 4.405 3.744 5.194 . 0 0 "[ . 1 . 2]" 1
172 1 25 LEU QB 1 26 GLU H . . 4.470 2.906 2.620 3.181 . 0 0 "[ . 1 . 2]" 1
173 1 25 LEU QD 1 26 GLU H . . 4.280 4.020 3.269 4.263 . 0 0 "[ . 1 . 2]" 1
174 1 26 GLU H 1 26 GLU QB . . 3.090 2.184 2.028 2.519 . 0 0 "[ . 1 . 2]" 1
175 1 26 GLU H 1 26 GLU HG2 . . 4.030 3.130 2.049 3.955 . 0 0 "[ . 1 . 2]" 1
176 1 26 GLU H 1 26 GLU QG . . 3.500 2.766 2.009 3.405 . 0 0 "[ . 1 . 2]" 1
177 1 26 GLU H 1 26 GLU HG3 . . 4.030 3.353 2.699 4.026 . 0 0 "[ . 1 . 2]" 1
178 1 26 GLU H 1 27 LEU H . . 3.560 2.621 2.480 2.763 . 0 0 "[ . 1 . 2]" 1
179 1 26 GLU HA 1 26 GLU QG . . 3.690 2.558 2.040 3.454 . 0 0 "[ . 1 . 2]" 1
180 1 26 GLU HA 1 29 LYS H . . 5.500 3.407 3.124 3.724 . 0 0 "[ . 1 . 2]" 1
181 1 26 GLU HA 1 29 LYS QB . . 4.380 3.348 2.685 4.113 . 0 0 "[ . 1 . 2]" 1
182 1 26 GLU HA 1 30 TRP H . . 4.700 4.371 4.071 4.646 . 0 0 "[ . 1 . 2]" 1
183 1 26 GLU QB 1 27 LEU H . . 5.500 2.906 2.405 3.480 . 0 0 "[ . 1 . 2]" 1
184 1 27 LEU H 1 27 LEU QB . . 3.370 2.050 1.973 2.157 . 0 0 "[ . 1 . 2]" 1
185 1 27 LEU H 1 27 LEU MD1 . . 4.290 4.220 4.148 4.288 . 0 0 "[ . 1 . 2]" 1
186 1 27 LEU H 1 27 LEU MD2 . . 5.180 3.429 3.076 3.818 . 0 0 "[ . 1 . 2]" 1
187 1 27 LEU H 1 27 LEU HG . . 4.660 4.459 4.371 4.545 . 0 0 "[ . 1 . 2]" 1
188 1 27 LEU H 1 28 ASP H . . 3.620 2.548 2.337 2.763 . 0 0 "[ . 1 . 2]" 1
189 1 27 LEU HA 1 27 LEU QB . . 2.650 2.501 2.438 2.531 . 0 0 "[ . 1 . 2]" 1
190 1 27 LEU HA 1 27 LEU MD1 . . 3.410 2.386 2.107 2.726 . 0 0 "[ . 1 . 2]" 1
191 1 27 LEU HA 1 27 LEU MD2 . . 3.810 2.159 1.993 2.370 . 0 0 "[ . 1 . 2]" 1
192 1 27 LEU HA 1 30 TRP H . . 4.350 3.176 2.970 3.344 . 0 0 "[ . 1 . 2]" 1
193 1 27 LEU HA 1 30 TRP QB . . 3.850 2.288 2.116 2.458 . 0 0 "[ . 1 . 2]" 1
194 1 27 LEU HA 1 30 TRP HD1 . . 5.500 5.375 5.173 5.463 . 0 0 "[ . 1 . 2]" 1
195 1 27 LEU HA 1 31 ALA H . . 4.900 3.817 3.542 4.121 . 0 0 "[ . 1 . 2]" 1
196 1 27 LEU QB 1 28 ASP H . . 3.430 2.911 2.588 3.016 . 0 0 "[ . 1 . 2]" 1
197 1 27 LEU MD1 1 30 TRP HD1 . . 5.390 5.253 4.923 5.390 . 0 0 "[ . 1 . 2]" 1
198 1 27 LEU MD1 1 30 TRP HE3 . . 4.190 2.376 2.243 2.528 . 0 0 "[ . 1 . 2]" 1
199 1 27 LEU MD1 1 30 TRP HZ3 . . 3.870 3.468 3.244 3.711 . 0 0 "[ . 1 . 2]" 1
200 1 27 LEU MD2 1 28 ASP H . . 5.500 4.818 4.753 4.926 . 0 0 "[ . 1 . 2]" 1
201 1 27 LEU MD2 1 30 TRP HD1 . . 5.190 4.937 4.461 5.184 . 0 0 "[ . 1 . 2]" 1
202 1 27 LEU MD2 1 30 TRP HE3 . . 4.500 4.083 3.777 4.339 . 0 0 "[ . 1 . 2]" 1
203 1 27 LEU MD2 1 30 TRP HZ3 . . 5.500 5.188 4.903 5.446 . 0 0 "[ . 1 . 2]" 1
204 1 28 ASP H 1 28 ASP HB2 . . 3.370 2.267 2.012 2.911 . 0 0 "[ . 1 . 2]" 1
205 1 28 ASP H 1 28 ASP HB3 . . 3.370 2.731 2.090 3.337 . 0 0 "[ . 1 . 2]" 1
206 1 28 ASP H 1 29 LYS H . . 3.590 2.688 2.548 2.742 . 0 0 "[ . 1 . 2]" 1
207 1 28 ASP HA 1 31 ALA H . . 5.180 3.713 3.586 3.855 . 0 0 "[ . 1 . 2]" 1
208 1 28 ASP HA 1 31 ALA MB . . 3.650 3.038 2.862 3.217 . 0 0 "[ . 1 . 2]" 1
209 1 28 ASP QB 1 29 LYS H . . 3.280 2.424 2.214 2.814 . 0 0 "[ . 1 . 2]" 1
210 1 29 LYS H 1 29 LYS QB . . 2.510 2.397 2.251 2.508 . 0 0 "[ . 1 . 2]" 1
211 1 29 LYS H 1 29 LYS QG . . 3.330 2.223 1.936 2.471 . 0 0 "[ . 1 . 2]" 1
212 1 29 LYS H 1 30 TRP H . . 3.590 2.590 2.412 2.701 . 0 0 "[ . 1 . 2]" 1
213 1 29 LYS QB 1 30 TRP H . . 3.570 3.154 2.899 3.571 0.001 20 0 "[ . 1 . 2]" 1
214 1 29 LYS HB2 1 30 TRP H . . 4.120 3.373 2.979 4.119 . 0 0 "[ . 1 . 2]" 1
215 1 29 LYS HB3 1 30 TRP H . . 4.120 4.007 3.910 4.120 . 0 0 "[ . 1 . 2]" 1
216 1 29 LYS QG 1 30 TRP H . . 4.200 3.409 1.958 4.186 . 0 0 "[ . 1 . 2]" 1
217 1 30 TRP H 1 30 TRP HB2 . . 3.420 2.536 2.507 2.578 . 0 0 "[ . 1 . 2]" 1
218 1 30 TRP H 1 30 TRP HB3 . . 3.420 2.400 2.383 2.415 . 0 0 "[ . 1 . 2]" 1
219 1 30 TRP H 1 30 TRP HD1 . . 5.130 5.040 5.011 5.080 . 0 0 "[ . 1 . 2]" 1
220 1 30 TRP H 1 30 TRP HE3 . . 4.540 4.429 4.378 4.467 . 0 0 "[ . 1 . 2]" 1
221 1 30 TRP H 1 31 ALA H . . 3.640 2.835 2.763 2.889 . 0 0 "[ . 1 . 2]" 1
222 1 30 TRP HA 1 30 TRP HD1 . . 4.510 3.251 3.250 3.252 . 0 0 "[ . 1 . 2]" 1
223 1 30 TRP HA 1 30 TRP HE3 . . 5.500 4.456 4.455 4.457 . 0 0 "[ . 1 . 2]" 1
224 1 30 TRP HA 1 33 LEU H . . 5.390 3.717 3.697 3.720 . 0 0 "[ . 1 . 2]" 1
225 1 30 TRP HA 1 33 LEU HB3 . . 4.500 3.846 3.839 3.847 . 0 0 "[ . 1 . 2]" 1
226 1 30 TRP HA 1 33 LEU MD2 . . 4.190 2.778 2.706 2.841 . 0 0 "[ . 1 . 2]" 1
227 1 30 TRP HA 1 33 LEU HG . . 4.550 4.498 4.476 4.501 . 0 0 "[ . 1 . 2]" 1
228 1 30 TRP QB 1 30 TRP HE3 . . 3.560 2.506 2.505 2.507 . 0 0 "[ . 1 . 2]" 1
229 1 30 TRP QB 1 31 ALA H . . 3.520 2.216 2.214 2.216 . 0 0 "[ . 1 . 2]" 1
230 1 30 TRP HB2 1 31 ALA H . . 4.030 3.718 3.716 3.719 . 0 0 "[ . 1 . 2]" 1
231 1 30 TRP HB3 1 31 ALA H . . 4.030 2.233 2.231 2.233 . 0 0 "[ . 1 . 2]" 1
232 1 30 TRP HD1 1 31 ALA H . . 5.500 5.535 5.534 5.537 0.037 7 0 "[ . 1 . 2]" 1
233 1 30 TRP HD1 1 33 LEU MD2 . . 4.680 3.446 3.400 3.450 . 0 0 "[ . 1 . 2]" 1
234 1 30 TRP HE3 1 31 ALA H . . 4.340 2.133 2.132 2.135 . 0 0 "[ . 1 . 2]" 1
235 1 30 TRP HE3 1 31 ALA HA . . 3.600 2.550 2.541 2.552 . 0 0 "[ . 1 . 2]" 1
236 1 30 TRP HE3 1 31 ALA MB . . 4.030 2.335 2.245 2.468 . 0 0 "[ . 1 . 2]" 1
237 1 30 TRP HE3 1 33 LEU MD1 . . 5.500 5.510 5.509 5.510 0.010 19 0 "[ . 1 . 2]" 1
238 1 30 TRP HE3 1 33 LEU MD2 . . 4.400 3.837 3.803 3.884 . 0 0 "[ . 1 . 2]" 1
239 1 30 TRP HH2 1 34 TRP HE1 . . 4.500 2.874 2.670 3.148 . 0 0 "[ . 1 . 2]" 1
240 1 30 TRP HZ3 1 31 ALA MB . . 4.160 3.021 2.886 3.136 . 0 0 "[ . 1 . 2]" 1
241 1 30 TRP HZ3 1 33 LEU MD1 . . 5.400 5.325 5.323 5.337 . 0 0 "[ . 1 . 2]" 1
242 1 30 TRP HZ3 1 33 LEU MD2 . . 4.670 4.543 4.534 4.571 . 0 0 "[ . 1 . 2]" 1
243 1 30 TRP HZ3 1 34 TRP HE1 . . 4.420 3.554 3.148 3.979 . 0 0 "[ . 1 . 2]" 1
244 1 31 ALA H 1 31 ALA MB . . 3.060 2.067 1.933 2.153 . 0 0 "[ . 1 . 2]" 1
245 1 31 ALA H 1 32 SER H . . 3.710 2.715 2.714 2.723 . 0 0 "[ . 1 . 2]" 1
246 1 31 ALA H 1 33 LEU H . . 4.940 4.328 4.326 4.347 . 0 0 "[ . 1 . 2]" 1
247 1 31 ALA HA 1 34 TRP HD1 . . 4.400 2.204 2.012 2.476 . 0 0 "[ . 1 . 2]" 1
248 1 31 ALA HA 1 35 ASN QD . . 4.800 4.656 4.243 4.796 . 0 0 "[ . 1 . 2]" 1
249 1 31 ALA MB 1 32 SER H . . 3.490 2.905 2.863 2.966 . 0 0 "[ . 1 . 2]" 1
250 1 31 ALA MB 1 34 TRP HD1 . . 5.250 3.642 3.439 3.850 . 0 0 "[ . 1 . 2]" 1
251 1 31 ALA MB 1 35 ASN HD21 . . 5.170 4.192 3.469 5.163 . 0 0 "[ . 1 . 2]" 1
252 1 31 ALA MB 1 35 ASN QD . . 4.400 3.319 2.978 3.744 . 0 0 "[ . 1 . 2]" 1
253 1 31 ALA MB 1 35 ASN HD22 . . 5.170 3.560 3.070 4.295 . 0 0 "[ . 1 . 2]" 1
254 1 32 SER H 1 33 LEU H . . 3.300 2.769 2.768 2.774 . 0 0 "[ . 1 . 2]" 1
255 1 32 SER HA 1 35 ASN QB . . 4.260 3.593 2.348 4.259 . 0 0 "[ . 1 . 2]" 1
256 1 33 LEU H 1 33 LEU HB2 . . 3.650 3.523 3.522 3.524 . 0 0 "[ . 1 . 2]" 1
257 1 33 LEU H 1 33 LEU HB3 . . 2.920 2.370 2.362 2.371 . 0 0 "[ . 1 . 2]" 1
258 1 33 LEU H 1 33 LEU MD2 . . 4.430 3.042 3.007 3.069 . 0 0 "[ . 1 . 2]" 1
259 1 33 LEU H 1 33 LEU HG . . 3.240 2.400 2.397 2.423 . 0 0 "[ . 1 . 2]" 1
260 1 33 LEU HA 1 33 LEU MD1 . . 3.630 3.598 3.596 3.606 . 0 0 "[ . 1 . 2]" 1
261 1 33 LEU HA 1 33 LEU MD2 . . 4.110 4.033 4.030 4.039 . 0 0 "[ . 1 . 2]" 1
262 1 33 LEU HB2 1 34 TRP HD1 . . 5.200 4.859 4.747 4.948 . 0 0 "[ . 1 . 2]" 1
263 1 33 LEU HB3 1 33 LEU MD1 . . 3.480 3.145 3.141 3.146 . 0 0 "[ . 1 . 2]" 1
264 1 33 LEU HB3 1 33 LEU MD2 . . 3.590 1.982 1.966 2.021 . 0 0 "[ . 1 . 2]" 1
265 1 33 LEU HB3 1 34 TRP HD1 . . 4.820 4.773 4.698 4.819 . 0 0 "[ . 1 . 2]" 1
266 1 33 LEU MD1 1 34 TRP H . . 4.390 2.747 2.607 2.902 . 0 0 "[ . 1 . 2]" 1
267 1 34 TRP H 1 34 TRP HB2 . . 3.570 2.346 2.263 2.421 . 0 0 "[ . 1 . 2]" 1
268 1 34 TRP H 1 34 TRP HB3 . . 3.570 3.531 3.509 3.544 . 0 0 "[ . 1 . 2]" 1
269 1 34 TRP H 1 34 TRP HD1 . . 4.080 2.274 2.072 2.447 . 0 0 "[ . 1 . 2]" 1
270 1 34 TRP H 1 35 ASN H . . 3.190 2.667 2.491 2.909 . 0 0 "[ . 1 . 2]" 1
271 1 34 TRP HA 1 34 TRP HD1 . . 4.850 3.821 3.632 3.970 . 0 0 "[ . 1 . 2]" 1
272 1 34 TRP HA 1 34 TRP HE3 . . 4.030 3.541 3.390 3.747 . 0 0 "[ . 1 . 2]" 1
273 1 34 TRP QB 1 34 TRP HE3 . . 3.630 2.377 2.342 2.407 . 0 0 "[ . 1 . 2]" 1
274 1 34 TRP QB 1 35 ASN H . . 3.590 2.537 2.214 2.824 . 0 0 "[ . 1 . 2]" 1
275 1 34 TRP HB2 1 35 ASN H . . 4.300 2.603 2.259 2.909 . 0 0 "[ . 1 . 2]" 1
276 1 34 TRP HB3 1 35 ASN H . . 4.300 3.520 3.187 3.820 . 0 0 "[ . 1 . 2]" 1
277 1 35 ASN H 1 35 ASN HB2 . . 3.850 3.040 2.241 3.623 . 0 0 "[ . 1 . 2]" 1
278 1 35 ASN H 1 35 ASN QB . . 3.250 2.783 2.216 3.136 . 0 0 "[ . 1 . 2]" 1
279 1 35 ASN H 1 35 ASN HB3 . . 3.850 3.490 2.953 3.760 . 0 0 "[ . 1 . 2]" 1
280 1 35 ASN H 1 35 ASN QD . . 4.500 2.333 1.879 3.046 . 0 0 "[ . 1 . 2]" 1
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