NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
623180 |
5nww   |
34134 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5nww
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 263
_Distance_constraint_stats_list.Viol_count 181
_Distance_constraint_stats_list.Viol_total 56.370
_Distance_constraint_stats_list.Viol_max 0.280
_Distance_constraint_stats_list.Viol_rms 0.0063
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0005
_Distance_constraint_stats_list.Viol_average_violations_only 0.0156
_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 0.063 0.016 6 0 "[ . 1 . 2]"
1 5 PHE 0.573 0.280 19 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 17 0 "[ . 1 . 2]"
1 14 GLY 0.000 0.000 17 0 "[ . 1 . 2]"
1 15 SER 0.002 0.001 10 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 0.130 0.070 17 0 "[ . 1 . 2]"
1 23 GLU 0.060 0.060 17 0 "[ . 1 . 2]"
1 24 LEU 0.001 0.001 6 0 "[ . 1 . 2]"
1 25 LEU 0.000 0.000 18 0 "[ . 1 . 2]"
1 26 GLU 0.020 0.002 9 0 "[ . 1 . 2]"
1 27 LEU 0.638 0.057 18 0 "[ . 1 . 2]"
1 28 ASP 0.011 0.010 18 0 "[ . 1 . 2]"
1 29 LYS 0.017 0.006 19 0 "[ . 1 . 2]"
1 30 TRP 0.728 0.057 18 0 "[ . 1 . 2]"
1 31 ALA 0.421 0.168 20 0 "[ . 1 . 2]"
1 32 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 LEU 0.304 0.109 17 0 "[ . 1 . 2]"
1 34 TRP 0.754 0.168 20 0 "[ . 1 . 2]"
1 35 ASN 0.683 0.109 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 ILE HA 1 2 ILE MG . . 2.400 2.196 1.974 2.398 . 0 0 "[ . 1 . 2]" 1
2 1 2 ILE HB 1 2 ILE MD . . 2.400 2.168 1.968 2.367 . 0 0 "[ . 1 . 2]" 1
3 1 2 ILE HB 1 3 GLY H . . 4.700 3.420 2.008 4.547 . 0 0 "[ . 1 . 2]" 1
4 1 2 ILE MG 1 3 GLY H . . 4.680 3.325 1.943 4.471 . 0 0 "[ . 1 . 2]" 1
5 1 3 GLY QA 1 4 ALA H . . 2.770 2.348 2.168 2.665 . 0 0 "[ . 1 . 2]" 1
6 1 4 ALA H 1 4 ALA HA . . 2.800 2.767 2.682 2.798 . 0 0 "[ . 1 . 2]" 1
7 1 4 ALA H 1 4 ALA MB . . 3.460 2.055 1.935 2.164 . 0 0 "[ . 1 . 2]" 1
8 1 4 ALA MB 1 5 PHE H . . 3.060 2.444 1.951 3.036 . 0 0 "[ . 1 . 2]" 1
9 1 4 ALA MB 1 5 PHE QD . . 4.670 3.586 2.975 4.686 0.016 6 0 "[ . 1 . 2]" 1
10 1 5 PHE H 1 5 PHE QB . . 3.600 2.439 2.174 2.623 . 0 0 "[ . 1 . 2]" 1
11 1 5 PHE H 1 6 GLY H . . 2.920 2.484 2.152 2.797 . 0 0 "[ . 1 . 2]" 1
12 1 5 PHE HA 1 5 PHE QB . . 2.400 2.364 2.233 2.458 0.058 16 0 "[ . 1 . 2]" 1
13 1 5 PHE HA 1 5 PHE QD . . 3.240 2.715 2.105 3.520 0.280 19 0 "[ . 1 . 2]" 1
14 1 5 PHE QB 1 6 GLY H . . 4.280 2.807 1.944 3.866 . 0 0 "[ . 1 . 2]" 1
15 1 6 GLY H 1 7 LEU H . . 3.700 2.844 1.964 3.680 . 0 0 "[ . 1 . 2]" 1
16 1 7 LEU H 1 7 LEU QB . . 2.380 2.130 1.989 2.329 . 0 0 "[ . 1 . 2]" 1
17 1 7 LEU HA 1 7 LEU QD . . 3.350 2.607 1.971 3.277 . 0 0 "[ . 1 . 2]" 1
18 1 7 LEU HA 1 10 PHE H . . 5.220 2.918 2.570 3.212 . 0 0 "[ . 1 . 2]" 1
19 1 7 LEU HA 1 10 PHE QB . . 2.400 2.125 1.939 2.366 . 0 0 "[ . 1 . 2]" 1
20 1 7 LEU HA 1 10 PHE QD . . 4.040 3.315 2.098 4.029 . 0 0 "[ . 1 . 2]" 1
21 1 7 LEU QD 1 10 PHE QB . . 4.800 3.086 2.289 3.897 . 0 0 "[ . 1 . 2]" 1
22 1 8 LEU H 1 8 LEU HA . . 2.850 2.802 2.709 2.849 . 0 0 "[ . 1 . 2]" 1
23 1 8 LEU H 1 8 LEU QB . . 3.350 2.021 1.963 2.298 . 0 0 "[ . 1 . 2]" 1
24 1 8 LEU HA 1 8 LEU MD1 . . 3.770 2.414 1.951 3.760 . 0 0 "[ . 1 . 2]" 1
25 1 8 LEU HA 1 8 LEU QD . . 2.370 1.996 1.880 2.243 . 0 0 "[ . 1 . 2]" 1
26 1 8 LEU HA 1 8 LEU MD2 . . 3.770 2.530 1.944 3.768 . 0 0 "[ . 1 . 2]" 1
27 1 8 LEU QB 1 9 GLY H . . 4.290 3.082 2.436 3.377 . 0 0 "[ . 1 . 2]" 1
28 1 9 GLY H 1 10 PHE H . . 3.930 2.290 2.045 2.758 . 0 0 "[ . 1 . 2]" 1
29 1 9 GLY H 1 11 LEU H . . 4.770 4.527 4.142 4.766 . 0 0 "[ . 1 . 2]" 1
30 1 9 GLY QA 1 12 ALA MB . . 2.520 2.299 2.029 2.504 . 0 0 "[ . 1 . 2]" 1
31 1 9 GLY QA 1 13 ALA H . . 4.340 3.971 3.608 4.289 . 0 0 "[ . 1 . 2]" 1
32 1 10 PHE H 1 10 PHE QB . . 2.400 2.016 1.931 2.096 . 0 0 "[ . 1 . 2]" 1
33 1 10 PHE H 1 10 PHE QD . . 4.340 3.945 3.725 4.072 . 0 0 "[ . 1 . 2]" 1
34 1 10 PHE H 1 11 LEU H . . 4.260 2.695 2.519 2.931 . 0 0 "[ . 1 . 2]" 1
35 1 10 PHE HA 1 10 PHE QD . . 3.620 2.815 2.130 3.232 . 0 0 "[ . 1 . 2]" 1
36 1 10 PHE QB 1 11 LEU QD . . 2.440 2.171 1.934 2.430 . 0 0 "[ . 1 . 2]" 1
37 1 10 PHE QD 1 11 LEU HA . . 4.300 3.705 2.701 4.269 . 0 0 "[ . 1 . 2]" 1
38 1 10 PHE QD 1 11 LEU QD . . 3.280 2.475 1.879 3.057 . 0 0 "[ . 1 . 2]" 1
39 1 11 LEU H 1 11 LEU QD . . 2.580 2.079 1.849 2.452 . 0 0 "[ . 1 . 2]" 1
40 1 11 LEU H 1 11 LEU HG . . 4.130 3.723 2.352 4.059 . 0 0 "[ . 1 . 2]" 1
41 1 11 LEU H 1 12 ALA H . . 4.210 2.527 2.450 2.734 . 0 0 "[ . 1 . 2]" 1
42 1 11 LEU HA 1 11 LEU QD . . 3.500 2.010 1.908 2.255 . 0 0 "[ . 1 . 2]" 1
43 1 11 LEU HA 1 11 LEU HG . . 3.890 3.552 2.630 3.737 . 0 0 "[ . 1 . 2]" 1
44 1 11 LEU QB 1 12 ALA H . . 2.700 2.652 2.599 2.699 . 0 0 "[ . 1 . 2]" 1
45 1 11 LEU QD 1 13 ALA H . . 4.720 4.612 4.484 4.714 . 0 0 "[ . 1 . 2]" 1
46 1 12 ALA H 1 12 ALA MB . . 3.380 2.046 1.951 2.146 . 0 0 "[ . 1 . 2]" 1
47 1 12 ALA H 1 13 ALA H . . 4.140 2.717 2.582 2.776 . 0 0 "[ . 1 . 2]" 1
48 1 13 ALA H 1 13 ALA MB . . 3.180 2.152 2.116 2.213 . 0 0 "[ . 1 . 2]" 1
49 1 13 ALA H 1 14 GLY H . . 4.130 2.656 2.373 2.769 . 0 0 "[ . 1 . 2]" 1
50 1 13 ALA H 1 14 GLY QA . . 5.340 4.492 4.239 4.601 . 0 0 "[ . 1 . 2]" 1
51 1 13 ALA MB 1 14 GLY H . . 2.550 2.547 2.544 2.550 0.000 17 0 "[ . 1 . 2]" 1
52 1 14 GLY H 1 15 SER H . . 4.260 2.640 2.500 2.884 . 0 0 "[ . 1 . 2]" 1
53 1 14 GLY QA 1 16 LYS H . . 5.340 3.513 3.308 4.168 . 0 0 "[ . 1 . 2]" 1
54 1 15 SER H 1 15 SER HA . . 2.850 2.797 2.737 2.851 0.001 10 0 "[ . 1 . 2]" 1
55 1 15 SER H 1 15 SER QB . . 2.390 2.187 2.011 2.384 . 0 0 "[ . 1 . 2]" 1
56 1 15 SER HA 1 15 SER QB . . 2.500 2.364 2.173 2.499 . 0 0 "[ . 1 . 2]" 1
57 1 16 LYS H 1 16 LYS HA . . 2.850 2.788 2.756 2.841 . 0 0 "[ . 1 . 2]" 1
58 1 16 LYS H 1 16 LYS QG . . 2.540 2.299 1.972 2.539 . 0 0 "[ . 1 . 2]" 1
59 1 16 LYS HA 1 16 LYS QD . . 3.780 2.882 1.995 3.765 . 0 0 "[ . 1 . 2]" 1
60 1 17 LYS H 1 17 LYS QB . . 2.510 2.321 2.138 2.490 . 0 0 "[ . 1 . 2]" 1
61 1 17 LYS H 1 17 LYS QG . . 3.950 3.571 2.703 3.935 . 0 0 "[ . 1 . 2]" 1
62 1 17 LYS HA 1 17 LYS QD . . 4.150 3.554 2.308 4.115 . 0 0 "[ . 1 . 2]" 1
63 1 17 LYS HA 1 17 LYS QG . . 3.180 2.241 1.999 2.598 . 0 0 "[ . 1 . 2]" 1
64 1 19 LYS H 1 19 LYS QB . . 3.450 2.376 2.185 2.579 . 0 0 "[ . 1 . 2]" 1
65 1 19 LYS H 1 19 LYS QG . . 4.030 3.364 2.073 4.029 . 0 0 "[ . 1 . 2]" 1
66 1 19 LYS H 1 23 GLU HB2 . . 4.630 3.864 2.556 4.479 . 0 0 "[ . 1 . 2]" 1
67 1 19 LYS H 1 23 GLU HB3 . . 4.540 4.066 3.434 4.538 . 0 0 "[ . 1 . 2]" 1
68 1 19 LYS HA 1 19 LYS QB . . 2.420 2.354 2.309 2.420 . 0 0 "[ . 1 . 2]" 1
69 1 19 LYS HA 1 19 LYS QG . . 2.550 2.378 2.218 2.531 . 0 0 "[ . 1 . 2]" 1
70 1 19 LYS QB 1 19 LYS QD . . 3.180 2.262 2.112 2.418 . 0 0 "[ . 1 . 2]" 1
71 1 19 LYS QB 1 19 LYS QE . . 2.390 2.196 1.913 2.367 . 0 0 "[ . 1 . 2]" 1
72 1 19 LYS QB 1 20 ASN H . . 2.390 2.039 1.866 2.376 . 0 0 "[ . 1 . 2]" 1
73 1 19 LYS QE 1 19 LYS QG . . 3.260 2.368 2.228 2.757 . 0 0 "[ . 1 . 2]" 1
74 1 19 LYS QG 1 20 ASN H . . 4.040 3.284 2.073 3.970 . 0 0 "[ . 1 . 2]" 1
75 1 20 ASN H 1 21 GLU H . . 5.010 4.372 2.658 4.667 . 0 0 "[ . 1 . 2]" 1
76 1 20 ASN HA 1 22 GLN H . . 4.870 4.248 3.927 4.848 . 0 0 "[ . 1 . 2]" 1
77 1 20 ASN QB 1 20 ASN HD21 . . 2.450 2.180 2.077 2.437 . 0 0 "[ . 1 . 2]" 1
78 1 20 ASN QB 1 21 GLU H . . 3.900 2.659 1.908 3.782 . 0 0 "[ . 1 . 2]" 1
79 1 20 ASN QB 1 22 GLN H . . 4.620 2.563 2.090 3.791 . 0 0 "[ . 1 . 2]" 1
80 1 21 GLU H 1 21 GLU HB3 . . 4.090 2.495 2.277 2.766 . 0 0 "[ . 1 . 2]" 1
81 1 21 GLU H 1 21 GLU QG . . 4.330 2.181 1.960 2.480 . 0 0 "[ . 1 . 2]" 1
82 1 21 GLU H 1 22 GLN H . . 4.370 2.646 2.402 2.851 . 0 0 "[ . 1 . 2]" 1
83 1 21 GLU H 1 23 GLU H . . 5.500 4.619 4.273 5.078 . 0 0 "[ . 1 . 2]" 1
84 1 21 GLU HA 1 21 GLU HB2 . . 2.560 2.469 2.378 2.541 . 0 0 "[ . 1 . 2]" 1
85 1 21 GLU HB2 1 25 LEU H . . 4.920 4.643 4.189 4.919 . 0 0 "[ . 1 . 2]" 1
86 1 21 GLU HB2 1 25 LEU QD . . 3.600 2.650 2.150 3.276 . 0 0 "[ . 1 . 2]" 1
87 1 21 GLU HB3 1 22 GLN H . . 4.320 4.080 3.873 4.267 . 0 0 "[ . 1 . 2]" 1
88 1 21 GLU QG 1 22 GLN H . . 2.400 2.100 1.933 2.356 . 0 0 "[ . 1 . 2]" 1
89 1 21 GLU QG 1 23 GLU H . . 5.150 4.638 4.283 4.959 . 0 0 "[ . 1 . 2]" 1
90 1 21 GLU QG 1 24 LEU H . . 5.500 4.922 4.650 5.207 . 0 0 "[ . 1 . 2]" 1
91 1 21 GLU QG 1 25 LEU QD . . 3.710 2.549 2.052 3.607 . 0 0 "[ . 1 . 2]" 1
92 1 22 GLN H 1 22 GLN HA . . 2.700 2.663 2.635 2.692 . 0 0 "[ . 1 . 2]" 1
93 1 22 GLN H 1 22 GLN QB . . 2.570 2.177 2.007 2.640 0.070 17 0 "[ . 1 . 2]" 1
94 1 22 GLN H 1 22 GLN QG . . 3.820 3.115 1.917 3.770 . 0 0 "[ . 1 . 2]" 1
95 1 22 GLN QB 1 23 GLU H . . 2.710 2.586 2.368 2.770 0.060 17 0 "[ . 1 . 2]" 1
96 1 22 GLN QG 1 23 GLU H . . 4.880 4.241 1.911 4.605 . 0 0 "[ . 1 . 2]" 1
97 1 23 GLU H 1 23 GLU HA . . 2.850 2.733 2.659 2.804 . 0 0 "[ . 1 . 2]" 1
98 1 23 GLU H 1 23 GLU HB2 . . 2.480 2.257 2.078 2.464 . 0 0 "[ . 1 . 2]" 1
99 1 23 GLU H 1 23 GLU HB3 . . 3.730 2.740 2.484 2.993 . 0 0 "[ . 1 . 2]" 1
100 1 23 GLU H 1 23 GLU HG2 . . 5.480 4.432 4.112 4.636 . 0 0 "[ . 1 . 2]" 1
101 1 23 GLU H 1 23 GLU QG . . 4.770 3.898 3.642 4.017 . 0 0 "[ . 1 . 2]" 1
102 1 23 GLU H 1 23 GLU HG3 . . 5.480 4.334 4.066 4.531 . 0 0 "[ . 1 . 2]" 1
103 1 23 GLU H 1 24 LEU H . . 4.000 2.796 2.564 2.997 . 0 0 "[ . 1 . 2]" 1
104 1 23 GLU H 1 24 LEU QB . . 5.170 4.417 4.148 4.689 . 0 0 "[ . 1 . 2]" 1
105 1 23 GLU HA 1 23 GLU HB2 . . 2.780 2.590 2.475 2.714 . 0 0 "[ . 1 . 2]" 1
106 1 23 GLU HA 1 23 GLU HG2 . . 3.640 2.931 2.073 3.636 . 0 0 "[ . 1 . 2]" 1
107 1 23 GLU HA 1 23 GLU QG . . 3.100 2.301 2.044 2.570 . 0 0 "[ . 1 . 2]" 1
108 1 23 GLU HA 1 23 GLU HG3 . . 3.640 2.729 2.143 3.437 . 0 0 "[ . 1 . 2]" 1
109 1 23 GLU HA 1 25 LEU H . . 5.500 4.455 3.585 4.815 . 0 0 "[ . 1 . 2]" 1
110 1 23 GLU HB2 1 24 LEU H . . 4.280 3.740 3.480 3.965 . 0 0 "[ . 1 . 2]" 1
111 1 23 GLU HB3 1 24 LEU H . . 2.740 2.644 2.416 2.741 0.001 6 0 "[ . 1 . 2]" 1
112 1 23 GLU QG 1 24 LEU H . . 4.580 4.078 3.615 4.404 . 0 0 "[ . 1 . 2]" 1
113 1 24 LEU H 1 24 LEU QB . . 2.450 2.034 1.960 2.268 . 0 0 "[ . 1 . 2]" 1
114 1 24 LEU H 1 24 LEU HG . . 4.590 4.223 3.547 4.527 . 0 0 "[ . 1 . 2]" 1
115 1 24 LEU H 1 25 LEU H . . 3.790 2.863 2.597 3.184 . 0 0 "[ . 1 . 2]" 1
116 1 24 LEU HA 1 24 LEU MD1 . . 2.620 2.269 2.008 2.617 . 0 0 "[ . 1 . 2]" 1
117 1 24 LEU HA 1 24 LEU QD . . 2.220 1.981 1.888 2.117 . 0 0 "[ . 1 . 2]" 1
118 1 24 LEU HA 1 24 LEU MD2 . . 2.620 2.260 1.983 2.594 . 0 0 "[ . 1 . 2]" 1
119 1 24 LEU QB 1 25 LEU H . . 4.000 2.588 2.222 3.101 . 0 0 "[ . 1 . 2]" 1
120 1 25 LEU H 1 25 LEU QB . . 3.540 2.436 2.337 2.583 . 0 0 "[ . 1 . 2]" 1
121 1 25 LEU H 1 25 LEU MD1 . . 2.550 2.423 2.195 2.550 0.000 18 0 "[ . 1 . 2]" 1
122 1 25 LEU H 1 25 LEU QD . . 2.200 1.982 1.836 2.098 . 0 0 "[ . 1 . 2]" 1
123 1 25 LEU H 1 25 LEU MD2 . . 2.550 2.108 1.900 2.235 . 0 0 "[ . 1 . 2]" 1
124 1 25 LEU H 1 25 LEU HG . . 4.110 3.884 3.719 4.039 . 0 0 "[ . 1 . 2]" 1
125 1 25 LEU H 1 26 GLU H . . 4.080 2.684 2.409 2.925 . 0 0 "[ . 1 . 2]" 1
126 1 25 LEU HA 1 25 LEU MD1 . . 4.080 1.954 1.910 2.057 . 0 0 "[ . 1 . 2]" 1
127 1 25 LEU HA 1 25 LEU QD . . 3.250 1.945 1.903 2.046 . 0 0 "[ . 1 . 2]" 1
128 1 25 LEU HA 1 25 LEU MD2 . . 4.080 3.573 3.487 3.658 . 0 0 "[ . 1 . 2]" 1
129 1 25 LEU HA 1 25 LEU HG . . 3.770 3.507 3.402 3.626 . 0 0 "[ . 1 . 2]" 1
130 1 25 LEU QB 1 26 GLU H . . 4.280 3.149 2.581 3.890 . 0 0 "[ . 1 . 2]" 1
131 1 26 GLU H 1 26 GLU HA . . 2.850 2.769 2.726 2.846 . 0 0 "[ . 1 . 2]" 1
132 1 26 GLU H 1 26 GLU QB . . 3.210 2.153 2.000 2.721 . 0 0 "[ . 1 . 2]" 1
133 1 26 GLU H 1 26 GLU HG2 . . 4.500 4.178 2.220 4.481 . 0 0 "[ . 1 . 2]" 1
134 1 26 GLU H 1 26 GLU QG . . 3.930 3.606 1.807 3.931 0.001 11 0 "[ . 1 . 2]" 1
135 1 26 GLU H 1 26 GLU HG3 . . 4.500 3.965 1.913 4.456 . 0 0 "[ . 1 . 2]" 1
136 1 26 GLU H 1 27 LEU H . . 4.390 2.702 2.440 3.282 . 0 0 "[ . 1 . 2]" 1
137 1 26 GLU HA 1 26 GLU HG2 . . 4.080 2.705 2.230 3.807 . 0 0 "[ . 1 . 2]" 1
138 1 26 GLU HA 1 26 GLU QG . . 3.530 2.325 2.137 3.252 . 0 0 "[ . 1 . 2]" 1
139 1 26 GLU HA 1 26 GLU HG3 . . 4.080 2.731 2.313 3.548 . 0 0 "[ . 1 . 2]" 1
140 1 26 GLU QB 1 27 LEU H . . 2.680 2.667 2.423 2.682 0.002 9 0 "[ . 1 . 2]" 1
141 1 26 GLU QG 1 27 LEU H . . 5.110 4.091 1.886 4.409 . 0 0 "[ . 1 . 2]" 1
142 1 27 LEU H 1 27 LEU HB2 . . 3.360 2.331 2.316 2.341 . 0 0 "[ . 1 . 2]" 1
143 1 27 LEU H 1 27 LEU MD1 . . 5.500 4.110 4.055 4.144 . 0 0 "[ . 1 . 2]" 1
144 1 27 LEU H 1 27 LEU MD2 . . 2.900 2.020 1.910 2.081 . 0 0 "[ . 1 . 2]" 1
145 1 27 LEU H 1 27 LEU HG . . 3.860 3.318 3.251 3.367 . 0 0 "[ . 1 . 2]" 1
146 1 27 LEU H 1 28 ASP H . . 4.020 2.374 2.313 2.527 . 0 0 "[ . 1 . 2]" 1
147 1 27 LEU H 1 28 ASP QB . . 4.820 4.048 3.947 4.161 . 0 0 "[ . 1 . 2]" 1
148 1 27 LEU H 1 30 TRP HD1 . . 5.500 5.513 5.507 5.557 0.057 18 0 "[ . 1 . 2]" 1
149 1 27 LEU HA 1 27 LEU HB3 . . 2.550 2.515 2.509 2.530 . 0 0 "[ . 1 . 2]" 1
150 1 27 LEU HA 1 27 LEU MD1 . . 3.070 2.759 2.743 2.771 . 0 0 "[ . 1 . 2]" 1
151 1 27 LEU HA 1 27 LEU MD2 . . 2.400 1.960 1.950 1.962 . 0 0 "[ . 1 . 2]" 1
152 1 27 LEU HA 1 30 TRP QB . . 5.290 4.515 4.497 4.566 . 0 0 "[ . 1 . 2]" 1
153 1 27 LEU HA 1 30 TRP HD1 . . 3.980 3.698 3.680 3.805 . 0 0 "[ . 1 . 2]" 1
154 1 27 LEU HA 1 30 TRP HE1 . . 5.300 3.630 3.618 3.756 . 0 0 "[ . 1 . 2]" 1
155 1 27 LEU HA 1 30 TRP HE3 . . 5.500 5.501 5.486 5.537 0.037 18 0 "[ . 1 . 2]" 1
156 1 27 LEU HB2 1 28 ASP H . . 4.420 3.077 3.066 3.150 . 0 0 "[ . 1 . 2]" 1
157 1 27 LEU HB3 1 27 LEU MD1 . . 2.590 2.159 2.158 2.175 . 0 0 "[ . 1 . 2]" 1
158 1 27 LEU HB3 1 28 ASP H . . 4.080 3.959 3.947 3.985 . 0 0 "[ . 1 . 2]" 1
159 1 27 LEU HB3 1 30 TRP HD1 . . 3.660 2.579 2.554 2.591 . 0 0 "[ . 1 . 2]" 1
160 1 27 LEU MD1 1 28 ASP H . . 5.180 5.158 5.153 5.177 . 0 0 "[ . 1 . 2]" 1
161 1 27 LEU MD1 1 30 TRP H . . 5.500 5.345 5.258 5.389 . 0 0 "[ . 1 . 2]" 1
162 1 27 LEU MD1 1 30 TRP HD1 . . 4.590 3.564 3.557 3.573 . 0 0 "[ . 1 . 2]" 1
163 1 27 LEU MD1 1 30 TRP HE3 . . 5.500 5.495 5.348 5.519 0.019 20 0 "[ . 1 . 2]" 1
164 1 27 LEU MD1 1 30 TRP HH2 . . 4.460 4.356 4.227 4.367 . 0 0 "[ . 1 . 2]" 1
165 1 27 LEU MD1 1 30 TRP HZ2 . . 3.520 2.436 2.370 2.445 . 0 0 "[ . 1 . 2]" 1
166 1 27 LEU MD2 1 28 ASP H . . 5.030 3.958 3.948 3.986 . 0 0 "[ . 1 . 2]" 1
167 1 27 LEU MD2 1 30 TRP H . . 5.280 5.143 5.134 5.205 . 0 0 "[ . 1 . 2]" 1
168 1 27 LEU MD2 1 30 TRP HD1 . . 4.910 4.848 4.838 4.893 . 0 0 "[ . 1 . 2]" 1
169 1 27 LEU MD2 1 30 TRP HH2 . . 5.500 5.512 5.501 5.527 0.027 20 0 "[ . 1 . 2]" 1
170 1 27 LEU MD2 1 30 TRP HZ2 . . 4.360 4.258 4.255 4.284 . 0 0 "[ . 1 . 2]" 1
171 1 28 ASP H 1 28 ASP QB . . 3.560 2.087 2.011 2.183 . 0 0 "[ . 1 . 2]" 1
172 1 28 ASP H 1 29 LYS H . . 4.070 2.605 2.603 2.613 . 0 0 "[ . 1 . 2]" 1
173 1 28 ASP H 1 30 TRP H . . 5.500 4.058 4.051 4.086 . 0 0 "[ . 1 . 2]" 1
174 1 28 ASP HA 1 30 TRP HD1 . . 5.500 3.953 3.920 3.981 . 0 0 "[ . 1 . 2]" 1
175 1 28 ASP HA 1 31 ALA H . . 4.760 4.737 4.676 4.770 0.010 18 0 "[ . 1 . 2]" 1
176 1 28 ASP QB 1 29 LYS H . . 4.090 3.015 2.980 3.148 . 0 0 "[ . 1 . 2]" 1
177 1 29 LYS H 1 29 LYS HB2 . . 2.400 2.218 2.103 2.366 . 0 0 "[ . 1 . 2]" 1
178 1 29 LYS H 1 29 LYS HB3 . . 3.900 3.468 3.377 3.555 . 0 0 "[ . 1 . 2]" 1
179 1 29 LYS H 1 29 LYS QD . . 4.960 3.248 2.287 4.317 . 0 0 "[ . 1 . 2]" 1
180 1 29 LYS H 1 29 LYS HG2 . . 4.490 3.342 2.457 4.249 . 0 0 "[ . 1 . 2]" 1
181 1 29 LYS H 1 29 LYS QG . . 3.680 3.093 2.419 3.686 0.006 19 0 "[ . 1 . 2]" 1
182 1 29 LYS H 1 29 LYS HG3 . . 4.490 3.835 3.346 4.322 . 0 0 "[ . 1 . 2]" 1
183 1 29 LYS HA 1 29 LYS QD . . 2.550 2.292 1.940 2.552 0.002 18 0 "[ . 1 . 2]" 1
184 1 29 LYS HA 1 29 LYS QG . . 2.750 2.460 2.175 2.722 . 0 0 "[ . 1 . 2]" 1
185 1 29 LYS HB2 1 30 TRP HA . . 5.500 4.843 4.640 5.035 . 0 0 "[ . 1 . 2]" 1
186 1 29 LYS HB3 1 30 TRP H . . 5.170 4.238 4.112 4.373 . 0 0 "[ . 1 . 2]" 1
187 1 30 TRP H 1 30 TRP QB . . 3.610 2.220 2.205 2.222 . 0 0 "[ . 1 . 2]" 1
188 1 30 TRP H 1 30 TRP HD1 . . 3.960 3.620 3.617 3.637 . 0 0 "[ . 1 . 2]" 1
189 1 30 TRP H 1 30 TRP HE1 . . 5.500 5.464 5.461 5.480 . 0 0 "[ . 1 . 2]" 1
190 1 30 TRP H 1 30 TRP HE3 . . 4.730 4.530 4.515 4.535 . 0 0 "[ . 1 . 2]" 1
191 1 30 TRP H 1 31 ALA H . . 3.740 3.006 2.948 3.073 . 0 0 "[ . 1 . 2]" 1
192 1 30 TRP HA 1 30 TRP QB . . 2.520 2.490 2.487 2.493 . 0 0 "[ . 1 . 2]" 1
193 1 30 TRP HA 1 30 TRP HD1 . . 4.620 4.441 4.435 4.458 . 0 0 "[ . 1 . 2]" 1
194 1 30 TRP HA 1 30 TRP HE3 . . 3.720 1.988 1.950 1.996 . 0 0 "[ . 1 . 2]" 1
195 1 30 TRP HA 1 30 TRP HZ3 . . 5.400 4.198 4.173 4.201 . 0 0 "[ . 1 . 2]" 1
196 1 30 TRP HA 1 32 SER H . . 5.500 4.592 4.176 4.910 . 0 0 "[ . 1 . 2]" 1
197 1 30 TRP HA 1 33 LEU H . . 4.050 3.870 3.694 4.064 0.014 20 0 "[ . 1 . 2]" 1
198 1 30 TRP HA 1 33 LEU QB . . 3.980 3.381 2.921 3.975 . 0 0 "[ . 1 . 2]" 1
199 1 30 TRP QB 1 31 ALA H . . 3.830 2.541 2.439 2.643 . 0 0 "[ . 1 . 2]" 1
200 1 30 TRP HB2 1 31 ALA H . . 4.510 2.682 2.581 2.785 . 0 0 "[ . 1 . 2]" 1
201 1 30 TRP HB3 1 31 ALA H . . 4.510 3.150 3.004 3.288 . 0 0 "[ . 1 . 2]" 1
202 1 30 TRP HD1 1 31 ALA H . . 5.500 5.252 5.164 5.339 . 0 0 "[ . 1 . 2]" 1
203 1 30 TRP HE3 1 31 ALA HA . . 5.500 5.480 5.444 5.516 0.016 20 0 "[ . 1 . 2]" 1
204 1 30 TRP HE3 1 33 LEU H . . 5.430 4.842 4.594 5.095 . 0 0 "[ . 1 . 2]" 1
205 1 30 TRP HE3 1 33 LEU HB2 . . 5.210 3.632 3.234 4.453 . 0 0 "[ . 1 . 2]" 1
206 1 30 TRP HE3 1 33 LEU QB . . 4.400 3.439 3.080 3.897 . 0 0 "[ . 1 . 2]" 1
207 1 30 TRP HE3 1 33 LEU HB3 . . 5.210 4.365 3.696 5.257 0.047 20 0 "[ . 1 . 2]" 1
208 1 30 TRP HE3 1 33 LEU QD . . 4.870 2.944 1.918 4.271 . 0 0 "[ . 1 . 2]" 1
209 1 30 TRP HE3 1 33 LEU HG . . 5.500 5.008 4.294 5.525 0.025 20 0 "[ . 1 . 2]" 1
210 1 30 TRP HZ3 1 33 LEU QD . . 4.760 2.993 2.349 4.509 . 0 0 "[ . 1 . 2]" 1
211 1 31 ALA H 1 31 ALA MB . . 3.310 2.056 1.967 2.179 . 0 0 "[ . 1 . 2]" 1
212 1 31 ALA H 1 32 SER H . . 4.120 2.623 2.504 2.854 . 0 0 "[ . 1 . 2]" 1
213 1 31 ALA H 1 33 LEU H . . 4.770 4.042 3.938 4.267 . 0 0 "[ . 1 . 2]" 1
214 1 31 ALA HA 1 33 LEU H . . 5.260 3.585 3.498 3.715 . 0 0 "[ . 1 . 2]" 1
215 1 31 ALA HA 1 34 TRP H . . 5.430 3.221 2.516 3.521 . 0 0 "[ . 1 . 2]" 1
216 1 31 ALA HA 1 34 TRP HD1 . . 5.050 4.352 2.937 5.010 . 0 0 "[ . 1 . 2]" 1
217 1 31 ALA HA 1 34 TRP HE3 . . 5.500 5.023 4.121 5.547 0.047 16 0 "[ . 1 . 2]" 1
218 1 31 ALA MB 1 32 SER H . . 3.440 2.609 2.273 2.933 . 0 0 "[ . 1 . 2]" 1
219 1 31 ALA MB 1 33 LEU H . . 4.920 4.200 4.150 4.288 . 0 0 "[ . 1 . 2]" 1
220 1 31 ALA MB 1 34 TRP H . . 5.260 4.434 3.866 4.617 . 0 0 "[ . 1 . 2]" 1
221 1 31 ALA MB 1 34 TRP HD1 . . 5.500 5.196 4.490 5.502 0.002 10 0 "[ . 1 . 2]" 1
222 1 31 ALA MB 1 34 TRP HE1 . . 5.500 4.405 3.238 5.593 0.093 20 0 "[ . 1 . 2]" 1
223 1 31 ALA MB 1 34 TRP HE3 . . 5.500 5.430 4.200 5.515 0.015 16 0 "[ . 1 . 2]" 1
224 1 31 ALA MB 1 34 TRP HZ3 . . 5.500 5.400 5.127 5.668 0.168 20 0 "[ . 1 . 2]" 1
225 1 31 ALA MB 1 35 ASN HD21 . . 5.500 3.038 2.051 4.706 . 0 0 "[ . 1 . 2]" 1
226 1 31 ALA MB 1 35 ASN QD . . 4.730 2.905 2.035 4.291 . 0 0 "[ . 1 . 2]" 1
227 1 31 ALA MB 1 35 ASN HD22 . . 5.500 4.035 3.404 4.948 . 0 0 "[ . 1 . 2]" 1
228 1 32 SER H 1 32 SER QB . . 3.590 2.194 2.013 2.782 . 0 0 "[ . 1 . 2]" 1
229 1 32 SER H 1 33 LEU H . . 3.790 2.866 2.815 2.945 . 0 0 "[ . 1 . 2]" 1
230 1 32 SER QB 1 33 LEU H . . 4.290 3.084 2.882 3.621 . 0 0 "[ . 1 . 2]" 1
231 1 33 LEU H 1 33 LEU HB2 . . 3.600 2.175 2.016 2.598 . 0 0 "[ . 1 . 2]" 1
232 1 33 LEU H 1 33 LEU HB3 . . 3.600 2.972 2.309 3.525 . 0 0 "[ . 1 . 2]" 1
233 1 33 LEU H 1 33 LEU MD1 . . 4.620 3.823 3.247 4.267 . 0 0 "[ . 1 . 2]" 1
234 1 33 LEU H 1 33 LEU QD . . 4.060 3.419 2.870 3.707 . 0 0 "[ . 1 . 2]" 1
235 1 33 LEU H 1 33 LEU MD2 . . 4.620 3.975 2.941 4.231 . 0 0 "[ . 1 . 2]" 1
236 1 33 LEU H 1 33 LEU HG . . 4.780 3.981 2.482 4.557 . 0 0 "[ . 1 . 2]" 1
237 1 33 LEU HA 1 33 LEU QD . . 2.400 2.082 1.874 2.388 . 0 0 "[ . 1 . 2]" 1
238 1 33 LEU HA 1 33 LEU HG . . 3.450 2.910 2.444 3.559 0.109 17 0 "[ . 1 . 2]" 1
239 1 33 LEU QB 1 34 TRP H . . 4.110 2.367 2.244 2.920 . 0 0 "[ . 1 . 2]" 1
240 1 33 LEU QD 1 34 TRP H . . 5.080 3.785 3.061 4.268 . 0 0 "[ . 1 . 2]" 1
241 1 33 LEU HG 1 34 TRP H . . 5.380 4.468 3.205 5.035 . 0 0 "[ . 1 . 2]" 1
242 1 34 TRP H 1 34 TRP HB2 . . 3.830 3.653 2.870 3.737 . 0 0 "[ . 1 . 2]" 1
243 1 34 TRP H 1 34 TRP QB . . 3.350 2.785 2.095 2.861 . 0 0 "[ . 1 . 2]" 1
244 1 34 TRP H 1 34 TRP HB3 . . 3.830 2.889 2.153 2.972 . 0 0 "[ . 1 . 2]" 1
245 1 34 TRP H 1 34 TRP HD1 . . 4.800 3.280 2.515 4.349 . 0 0 "[ . 1 . 2]" 1
246 1 34 TRP H 1 34 TRP HE3 . . 5.310 4.141 2.385 5.187 . 0 0 "[ . 1 . 2]" 1
247 1 34 TRP H 1 35 ASN H . . 3.170 2.269 2.176 2.854 . 0 0 "[ . 1 . 2]" 1
248 1 34 TRP HA 1 34 TRP HD1 . . 5.130 4.491 3.959 4.596 . 0 0 "[ . 1 . 2]" 1
249 1 34 TRP HA 1 34 TRP HE3 . . 4.110 4.095 3.968 4.139 0.029 20 0 "[ . 1 . 2]" 1
250 1 34 TRP QB 1 34 TRP HE3 . . 3.610 2.512 2.315 2.589 . 0 0 "[ . 1 . 2]" 1
251 1 34 TRP QB 1 34 TRP HZ3 . . 5.200 4.777 4.600 4.835 . 0 0 "[ . 1 . 2]" 1
252 1 34 TRP QB 1 35 ASN H . . 3.680 3.245 3.097 3.278 . 0 0 "[ . 1 . 2]" 1
253 1 34 TRP HB2 1 34 TRP HE3 . . 4.150 2.997 2.341 4.082 . 0 0 "[ . 1 . 2]" 1
254 1 34 TRP HB2 1 35 ASN H . . 4.210 3.585 3.441 4.319 0.109 20 0 "[ . 1 . 2]" 1
255 1 34 TRP HB3 1 34 TRP HE3 . . 4.150 3.596 2.527 4.110 . 0 0 "[ . 1 . 2]" 1
256 1 34 TRP HB3 1 35 ASN H . . 4.210 3.756 3.173 3.872 . 0 0 "[ . 1 . 2]" 1
257 1 34 TRP HD1 1 35 ASN H . . 4.950 3.199 2.617 3.497 . 0 0 "[ . 1 . 2]" 1
258 1 34 TRP HD1 1 35 ASN HA . . 5.370 4.572 2.370 5.447 0.077 16 0 "[ . 1 . 2]" 1
259 1 35 ASN H 1 35 ASN HB2 . . 3.720 2.915 2.110 3.223 . 0 0 "[ . 1 . 2]" 1
260 1 35 ASN H 1 35 ASN QB . . 2.850 2.694 2.091 2.901 0.051 14 0 "[ . 1 . 2]" 1
261 1 35 ASN H 1 35 ASN HB3 . . 3.720 3.311 2.655 3.679 . 0 0 "[ . 1 . 2]" 1
262 1 35 ASN H 1 35 ASN QD . . 5.130 4.326 2.838 5.136 0.006 14 0 "[ . 1 . 2]" 1
263 1 35 ASN HA 1 35 ASN HD22 . . 5.500 4.197 3.399 5.036 . 0 0 "[ . 1 . 2]" 1
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