NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
376910 |
1fvn   |
4862 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1fvn
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 238
_Distance_constraint_stats_list.Viol_count 402
_Distance_constraint_stats_list.Viol_total 744.495
_Distance_constraint_stats_list.Viol_max 0.249
_Distance_constraint_stats_list.Viol_rms 0.0220
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0035
_Distance_constraint_stats_list.Viol_average_violations_only 0.0617
_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 5 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 6 ASP 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 7 ASN 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 8 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 9 GLY 0.049 0.023 27 0 "[ . 1 . 2 . 3]"
1 10 GLU 0.286 0.096 28 0 "[ . 1 . 2 . 3]"
1 11 ASP 0.237 0.096 28 0 "[ . 1 . 2 . 3]"
1 12 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 13 PRO 0.154 0.055 5 0 "[ . 1 . 2 . 3]"
1 14 ALA 0.384 0.133 5 0 "[ . 1 . 2 . 3]"
1 15 GLU 0.268 0.028 12 0 "[ . 1 . 2 . 3]"
1 16 ASP 0.572 0.133 5 0 "[ . 1 . 2 . 3]"
1 17 LEU 0.287 0.166 6 0 "[ . 1 . 2 . 3]"
1 18 ALA 1.723 0.078 29 0 "[ . 1 . 2 . 3]"
1 19 ARG 11.836 0.222 26 0 "[ . 1 . 2 . 3]"
1 20 TYR 6.726 0.240 6 0 "[ . 1 . 2 . 3]"
1 21 TYR 4.795 0.125 6 0 "[ . 1 . 2 . 3]"
1 22 SER 1.038 0.205 29 0 "[ . 1 . 2 . 3]"
1 23 ALA 5.078 0.249 8 0 "[ . 1 . 2 . 3]"
1 24 LEU 5.926 0.223 8 0 "[ . 1 . 2 . 3]"
1 25 ARG 6.484 0.223 8 0 "[ . 1 . 2 . 3]"
1 26 HIS 0.188 0.061 8 0 "[ . 1 . 2 . 3]"
1 27 TYR 0.762 0.249 8 0 "[ . 1 . 2 . 3]"
1 28 ILE 0.725 0.100 8 0 "[ . 1 . 2 . 3]"
1 29 ASN 0.221 0.050 27 0 "[ . 1 . 2 . 3]"
1 30 LEU 0.364 0.056 27 0 "[ . 1 . 2 . 3]"
1 31 ALA 0.348 0.056 27 0 "[ . 1 . 2 . 3]"
1 33 ARG 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 34 GLN 0.066 0.060 16 0 "[ . 1 . 2 . 3]"
1 35 ARG 0.454 0.128 28 0 "[ . 1 . 2 . 3]"
1 36 TYR 0.396 0.128 28 0 "[ . 1 . 2 . 3]"
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 5 PRO QB 1 6 ASP H . . 4.440 3.225 1.930 4.024 . 0 0 "[ . 1 . 2 . 3]" 1
2 1 6 ASP QB 1 7 ASN H . . 4.380 3.032 2.162 3.903 . 0 0 "[ . 1 . 2 . 3]" 1
3 1 6 ASP HB2 1 7 ASN H . . 4.600 3.768 2.177 4.600 . 0 0 "[ . 1 . 2 . 3]" 1
4 1 6 ASP HB3 1 7 ASN H . . 4.600 3.442 2.201 4.343 . 0 0 "[ . 1 . 2 . 3]" 1
5 1 7 ASN H 1 7 ASN HB2 . . 4.170 2.949 2.027 4.081 . 0 0 "[ . 1 . 2 . 3]" 1
6 1 7 ASN H 1 7 ASN HB3 . . 4.170 3.322 2.526 4.069 . 0 0 "[ . 1 . 2 . 3]" 1
7 1 8 PRO QD 1 9 GLY H . . 5.590 3.833 2.234 5.031 . 0 0 "[ . 1 . 2 . 3]" 1
8 1 9 GLY H 1 10 GLU H . . 2.460 2.309 1.905 2.483 0.023 27 0 "[ . 1 . 2 . 3]" 1
9 1 9 GLY H 1 10 GLU QB . . 4.920 4.073 3.337 4.371 . 0 0 "[ . 1 . 2 . 3]" 1
10 1 9 GLY QA 1 11 ASP H . . 5.040 4.110 3.445 4.574 . 0 0 "[ . 1 . 2 . 3]" 1
11 1 10 GLU H 1 11 ASP H . . 3.550 2.921 1.901 3.646 0.096 28 0 "[ . 1 . 2 . 3]" 1
12 1 11 ASP H 1 12 ALA H . . 5.500 3.688 1.974 4.666 . 0 0 "[ . 1 . 2 . 3]" 1
13 1 11 ASP HA 1 12 ALA MB . . 5.940 4.099 3.753 4.471 . 0 0 "[ . 1 . 2 . 3]" 1
14 1 12 ALA MB 1 15 GLU HB2 . . 5.410 3.664 2.748 4.265 . 0 0 "[ . 1 . 2 . 3]" 1
15 1 12 ALA MB 1 15 GLU QB . . 5.090 3.382 2.650 3.743 . 0 0 "[ . 1 . 2 . 3]" 1
16 1 12 ALA MB 1 15 GLU HB3 . . 5.410 4.065 3.334 4.350 . 0 0 "[ . 1 . 2 . 3]" 1
17 1 13 PRO HA 1 14 ALA H . . 3.360 2.845 2.197 3.415 0.055 5 0 "[ . 1 . 2 . 3]" 1
18 1 13 PRO HA 1 15 GLU H . . 3.920 3.576 2.938 3.930 0.010 23 0 "[ . 1 . 2 . 3]" 1
19 1 13 PRO HA 1 16 ASP QB . . 4.980 3.064 2.068 4.553 . 0 0 "[ . 1 . 2 . 3]" 1
20 1 13 PRO HA 1 17 LEU H . . 4.760 4.266 3.756 4.778 0.018 5 0 "[ . 1 . 2 . 3]" 1
21 1 13 PRO QB 1 14 ALA H . . 4.240 3.089 2.071 3.778 . 0 0 "[ . 1 . 2 . 3]" 1
22 1 13 PRO QD 1 14 ALA H . . 5.590 3.821 2.302 5.004 . 0 0 "[ . 1 . 2 . 3]" 1
23 1 14 ALA HA 1 16 ASP H . . 3.920 3.907 3.714 4.053 0.133 5 0 "[ . 1 . 2 . 3]" 1
24 1 14 ALA HA 1 17 LEU H . . 3.520 3.460 3.077 3.532 0.012 5 0 "[ . 1 . 2 . 3]" 1
25 1 14 ALA HA 1 17 LEU HB2 . . 4.540 3.280 2.822 4.311 . 0 0 "[ . 1 . 2 . 3]" 1
26 1 14 ALA HA 1 17 LEU QB . . 4.080 3.001 2.702 3.333 . 0 0 "[ . 1 . 2 . 3]" 1
27 1 14 ALA HA 1 17 LEU HB3 . . 4.540 3.621 3.054 4.404 . 0 0 "[ . 1 . 2 . 3]" 1
28 1 14 ALA MB 1 15 GLU HA . . 6.160 3.883 3.756 4.216 . 0 0 "[ . 1 . 2 . 3]" 1
29 1 15 GLU H 1 15 GLU HB2 . . 3.760 2.451 2.131 3.109 . 0 0 "[ . 1 . 2 . 3]" 1
30 1 15 GLU H 1 15 GLU QB . . 3.470 2.261 2.097 2.619 . 0 0 "[ . 1 . 2 . 3]" 1
31 1 15 GLU H 1 15 GLU HB3 . . 3.760 2.760 2.451 3.296 . 0 0 "[ . 1 . 2 . 3]" 1
32 1 15 GLU H 1 16 ASP H . . 2.400 2.302 1.733 2.428 0.028 12 0 "[ . 1 . 2 . 3]" 1
33 1 15 GLU HA 1 18 ALA H . . 4.200 3.668 3.151 4.200 . 28 0 "[ . 1 . 2 . 3]" 1
34 1 15 GLU HA 1 18 ALA MB . . 5.440 2.861 1.996 3.769 . 0 0 "[ . 1 . 2 . 3]" 1
35 1 15 GLU QB 1 16 ASP H . . 3.920 3.217 2.792 3.420 . 0 0 "[ . 1 . 2 . 3]" 1
36 1 15 GLU HB2 1 16 ASP H . . 4.200 4.052 3.510 4.205 0.005 21 0 "[ . 1 . 2 . 3]" 1
37 1 15 GLU HB3 1 16 ASP H . . 4.200 3.395 2.854 3.747 . 0 0 "[ . 1 . 2 . 3]" 1
38 1 16 ASP H 1 17 LEU H . . 2.400 2.138 1.904 2.415 0.015 6 0 "[ . 1 . 2 . 3]" 1
39 1 16 ASP HA 1 19 ARG QB . . 5.450 3.671 2.473 4.475 . 0 0 "[ . 1 . 2 . 3]" 1
40 1 17 LEU H 1 17 LEU HB2 . . 3.110 2.106 1.988 2.345 . 0 0 "[ . 1 . 2 . 3]" 1
41 1 17 LEU H 1 17 LEU QB . . 2.780 2.061 1.966 2.256 . 0 0 "[ . 1 . 2 . 3]" 1
42 1 17 LEU H 1 17 LEU HB3 . . 3.110 2.979 2.827 3.114 0.004 5 0 "[ . 1 . 2 . 3]" 1
43 1 17 LEU HA 1 19 ARG QG . . 6.380 4.968 3.419 5.735 . 0 0 "[ . 1 . 2 . 3]" 1
44 1 17 LEU HA 1 20 TYR H . . 3.480 3.251 3.084 3.370 . 0 0 "[ . 1 . 2 . 3]" 1
45 1 17 LEU HA 1 20 TYR HB2 . . 3.790 3.631 2.493 3.760 . 0 0 "[ . 1 . 2 . 3]" 1
46 1 17 LEU HA 1 20 TYR QB . . 3.550 2.330 2.216 2.476 . 0 0 "[ . 1 . 2 . 3]" 1
47 1 17 LEU HA 1 20 TYR HB3 . . 3.790 2.405 2.238 3.956 0.166 6 0 "[ . 1 . 2 . 3]" 1
48 1 17 LEU HA 1 20 TYR QD . . 7.080 3.151 1.931 4.056 . 0 0 "[ . 1 . 2 . 3]" 1
49 1 17 LEU HA 1 20 TYR QE . . 7.480 5.236 3.454 5.854 . 0 0 "[ . 1 . 2 . 3]" 1
50 1 17 LEU QB 1 20 TYR QB . . 7.250 4.127 3.692 4.308 . 0 0 "[ . 1 . 2 . 3]" 1
51 1 17 LEU QD 1 20 TYR QB . . 5.870 3.285 2.495 3.659 . 0 0 "[ . 1 . 2 . 3]" 1
52 1 17 LEU QD 1 20 TYR QD . . 8.290 2.205 1.808 3.126 . 0 0 "[ . 1 . 2 . 3]" 1
53 1 17 LEU QD 1 20 TYR QE . . 7.820 2.770 2.173 3.983 . 0 0 "[ . 1 . 2 . 3]" 1
54 1 17 LEU QD 1 21 TYR HA . . 7.480 4.726 4.407 4.997 . 0 0 "[ . 1 . 2 . 3]" 1
55 1 17 LEU QD 1 21 TYR QD . . 10.240 2.304 1.874 2.884 . 0 0 "[ . 1 . 2 . 3]" 1
56 1 17 LEU MD1 1 20 TYR HB2 . . 6.530 4.914 3.699 5.381 . 0 0 "[ . 1 . 2 . 3]" 1
57 1 17 LEU MD1 1 20 TYR HB3 . . 6.530 4.003 2.592 5.248 . 0 0 "[ . 1 . 2 . 3]" 1
58 1 17 LEU MD1 1 20 TYR QD . . 8.670 3.163 1.909 4.554 . 0 0 "[ . 1 . 2 . 3]" 1
59 1 17 LEU MD1 1 20 TYR QE . . 8.660 3.797 2.581 5.001 . 0 0 "[ . 1 . 2 . 3]" 1
60 1 17 LEU MD1 1 21 TYR QE . . 8.660 3.722 1.966 4.793 . 0 0 "[ . 1 . 2 . 3]" 1
61 1 17 LEU MD2 1 20 TYR HB2 . . 6.530 4.825 4.074 5.378 . 0 0 "[ . 1 . 2 . 3]" 1
62 1 17 LEU MD2 1 20 TYR HB3 . . 6.530 3.837 3.188 5.380 . 0 0 "[ . 1 . 2 . 3]" 1
63 1 17 LEU MD2 1 20 TYR QD . . 8.670 2.669 1.951 4.411 . 0 0 "[ . 1 . 2 . 3]" 1
64 1 17 LEU MD2 1 20 TYR QE . . 8.660 3.287 2.182 5.851 . 0 0 "[ . 1 . 2 . 3]" 1
65 1 17 LEU MD2 1 21 TYR QE . . 8.660 2.985 1.834 5.085 . 0 0 "[ . 1 . 2 . 3]" 1
66 1 17 LEU HG 1 20 TYR QD . . 7.640 3.210 2.001 4.978 . 0 0 "[ . 1 . 2 . 3]" 1
67 1 17 LEU HG 1 21 TYR QD . . 7.640 4.239 3.442 5.451 . 0 0 "[ . 1 . 2 . 3]" 1
68 1 17 LEU HG 1 21 TYR QE . . 7.320 4.486 3.526 5.241 . 0 0 "[ . 1 . 2 . 3]" 1
69 1 18 ALA H 1 19 ARG H . . 3.170 2.722 2.583 2.903 . 0 0 "[ . 1 . 2 . 3]" 1
70 1 18 ALA HA 1 21 TYR H . . 3.640 3.059 3.010 3.521 . 0 0 "[ . 1 . 2 . 3]" 1
71 1 18 ALA HA 1 21 TYR HB2 . . 3.240 2.175 2.125 2.304 . 0 0 "[ . 1 . 2 . 3]" 1
72 1 18 ALA HA 1 21 TYR QB . . 3.010 2.147 2.101 2.263 . 0 0 "[ . 1 . 2 . 3]" 1
73 1 18 ALA HA 1 21 TYR HB3 . . 3.240 3.297 3.291 3.318 0.078 29 0 "[ . 1 . 2 . 3]" 1
74 1 18 ALA HA 1 21 TYR QD . . 7.640 3.687 3.062 4.184 . 0 0 "[ . 1 . 2 . 3]" 1
75 1 18 ALA HA 1 21 TYR QE . . 7.630 5.687 5.419 5.933 . 0 0 "[ . 1 . 2 . 3]" 1
76 1 18 ALA MB 1 21 TYR HB2 . . 6.530 3.862 3.790 3.982 . 0 0 "[ . 1 . 2 . 3]" 1
77 1 18 ALA MB 1 21 TYR QB . . 6.120 3.648 3.576 3.774 . 0 0 "[ . 1 . 2 . 3]" 1
78 1 18 ALA MB 1 21 TYR HB3 . . 6.530 4.487 4.384 4.678 . 0 0 "[ . 1 . 2 . 3]" 1
79 1 18 ALA MB 1 21 TYR QD . . 8.670 4.833 4.328 5.171 . 0 0 "[ . 1 . 2 . 3]" 1
80 1 19 ARG H 1 19 ARG QG . . 4.420 2.140 1.921 2.539 . 0 0 "[ . 1 . 2 . 3]" 1
81 1 19 ARG HA 1 20 TYR H . . 3.300 3.504 3.493 3.522 0.222 26 0 "[ . 1 . 2 . 3]" 1
82 1 19 ARG HA 1 21 TYR H . . 3.830 3.901 3.613 3.926 0.096 29 0 "[ . 1 . 2 . 3]" 1
83 1 19 ARG HA 1 22 SER H . . 3.760 3.458 3.416 3.659 . 0 0 "[ . 1 . 2 . 3]" 1
84 1 19 ARG HA 1 22 SER QB . . 3.870 2.958 2.650 3.612 . 0 0 "[ . 1 . 2 . 3]" 1
85 1 19 ARG HA 1 23 ALA H . . 3.920 4.023 3.625 4.103 0.183 7 0 "[ . 1 . 2 . 3]" 1
86 1 19 ARG QB 1 20 TYR H . . 4.550 3.252 2.942 3.708 . 0 0 "[ . 1 . 2 . 3]" 1
87 1 20 TYR H 1 20 TYR HB2 . . 3.300 2.948 2.685 2.978 . 0 0 "[ . 1 . 2 . 3]" 1
88 1 20 TYR H 1 20 TYR HB3 . . 3.300 2.060 1.991 3.540 0.240 6 0 "[ . 1 . 2 . 3]" 1
89 1 20 TYR H 1 21 TYR H . . 2.400 2.265 2.231 2.525 0.125 6 0 "[ . 1 . 2 . 3]" 1
90 1 20 TYR HA 1 22 SER H . . 5.500 4.378 4.311 4.769 . 0 0 "[ . 1 . 2 . 3]" 1
91 1 20 TYR HA 1 23 ALA H . . 3.920 3.711 3.644 4.005 0.085 6 0 "[ . 1 . 2 . 3]" 1
92 1 20 TYR HA 1 23 ALA MB . . 5.440 3.143 2.954 3.636 . 0 0 "[ . 1 . 2 . 3]" 1
93 1 20 TYR QB 1 23 ALA MB . . 7.400 4.801 4.684 5.256 . 0 0 "[ . 1 . 2 . 3]" 1
94 1 20 TYR QB 1 24 LEU QB . . 7.250 5.003 3.668 5.633 . 0 0 "[ . 1 . 2 . 3]" 1
95 1 20 TYR QD 1 21 TYR H . . 7.640 3.785 3.223 4.295 . 0 0 "[ . 1 . 2 . 3]" 1
96 1 20 TYR QD 1 21 TYR HA . . 7.640 3.972 3.055 5.932 . 0 0 "[ . 1 . 2 . 3]" 1
97 1 20 TYR QD 1 23 ALA MB . . 8.670 4.867 4.341 5.272 . 0 0 "[ . 1 . 2 . 3]" 1
98 1 20 TYR QD 1 24 LEU QB . . 8.520 4.282 3.933 5.010 . 0 0 "[ . 1 . 2 . 3]" 1
99 1 20 TYR QE 1 23 ALA MB . . 8.540 6.226 5.773 6.477 . 0 0 "[ . 1 . 2 . 3]" 1
100 1 20 TYR QE 1 24 LEU QB . . 8.510 4.320 3.824 6.976 . 0 0 "[ . 1 . 2 . 3]" 1
101 1 21 TYR H 1 21 TYR HB2 . . 3.520 2.025 2.002 2.331 . 0 0 "[ . 1 . 2 . 3]" 1
102 1 21 TYR H 1 21 TYR QB . . 3.200 2.002 1.981 2.286 . 0 0 "[ . 1 . 2 . 3]" 1
103 1 21 TYR H 1 21 TYR HB3 . . 3.520 3.148 3.140 3.298 . 0 0 "[ . 1 . 2 . 3]" 1
104 1 21 TYR H 1 22 SER H . . 2.400 2.096 1.888 2.135 . 0 0 "[ . 1 . 2 . 3]" 1
105 1 21 TYR H 1 24 LEU QB . . 5.140 4.288 3.445 4.412 . 0 0 "[ . 1 . 2 . 3]" 1
106 1 21 TYR HA 1 23 ALA H . . 4.690 4.322 4.294 4.374 . 0 0 "[ . 1 . 2 . 3]" 1
107 1 21 TYR HA 1 24 LEU H . . 4.320 3.277 3.125 3.338 . 0 0 "[ . 1 . 2 . 3]" 1
108 1 21 TYR HA 1 24 LEU QB . . 4.490 2.204 1.976 2.302 . 0 0 "[ . 1 . 2 . 3]" 1
109 1 21 TYR HA 1 24 LEU MD1 . . 6.530 3.122 2.514 3.853 . 0 0 "[ . 1 . 2 . 3]" 1
110 1 21 TYR HA 1 24 LEU MD2 . . 6.530 4.341 3.391 4.568 . 0 0 "[ . 1 . 2 . 3]" 1
111 1 21 TYR HA 1 25 ARG H . . 5.130 5.070 4.721 5.174 0.044 3 0 "[ . 1 . 2 . 3]" 1
112 1 21 TYR QB 1 24 LEU QD . . 6.600 3.989 3.844 4.626 . 0 0 "[ . 1 . 2 . 3]" 1
113 1 21 TYR HB2 1 22 SER H . . 3.240 3.132 2.872 3.169 . 0 0 "[ . 1 . 2 . 3]" 1
114 1 21 TYR HB2 1 24 LEU QB . . 6.380 4.884 4.639 4.940 . 0 0 "[ . 1 . 2 . 3]" 1
115 1 21 TYR HB2 1 24 LEU MD1 . . 8.280 5.195 4.868 6.177 . 0 0 "[ . 1 . 2 . 3]" 1
116 1 21 TYR HB2 1 24 LEU MD2 . . 8.280 6.694 5.548 6.962 . 0 0 "[ . 1 . 2 . 3]" 1
117 1 21 TYR HB3 1 22 SER H . . 3.240 3.197 2.946 3.242 0.002 21 0 "[ . 1 . 2 . 3]" 1
118 1 21 TYR HB3 1 24 LEU QB . . 6.380 4.657 4.109 4.807 . 0 0 "[ . 1 . 2 . 3]" 1
119 1 21 TYR HB3 1 24 LEU MD1 . . 8.280 4.405 4.069 6.013 . 0 0 "[ . 1 . 2 . 3]" 1
120 1 21 TYR HB3 1 24 LEU MD2 . . 8.280 6.246 5.333 6.526 . 0 0 "[ . 1 . 2 . 3]" 1
121 1 21 TYR QD 1 22 SER H . . 7.020 4.705 4.564 4.742 . 0 0 "[ . 1 . 2 . 3]" 1
122 1 21 TYR QD 1 22 SER HA . . 7.640 5.258 5.097 5.459 . 0 0 "[ . 1 . 2 . 3]" 1
123 1 21 TYR QD 1 24 LEU HA . . 7.640 6.655 5.620 7.080 . 0 0 "[ . 1 . 2 . 3]" 1
124 1 21 TYR QD 1 24 LEU QB . . 8.520 3.979 2.715 4.493 . 0 0 "[ . 1 . 2 . 3]" 1
125 1 21 TYR QD 1 24 LEU MD1 . . 8.670 3.586 2.559 4.784 . 0 0 "[ . 1 . 2 . 3]" 1
126 1 21 TYR QD 1 24 LEU MD2 . . 8.670 5.002 3.573 5.578 . 0 0 "[ . 1 . 2 . 3]" 1
127 1 21 TYR QD 1 25 ARG QB . . 8.520 6.207 5.616 6.711 . 0 0 "[ . 1 . 2 . 3]" 1
128 1 21 TYR QD 1 25 ARG QD . . 8.520 6.059 5.456 6.723 . 0 0 "[ . 1 . 2 . 3]" 1
129 1 22 SER H 1 22 SER HB2 . . 3.860 2.247 2.025 2.807 . 0 0 "[ . 1 . 2 . 3]" 1
130 1 22 SER H 1 22 SER QB . . 3.520 2.131 2.006 2.427 . 0 0 "[ . 1 . 2 . 3]" 1
131 1 22 SER H 1 22 SER HB3 . . 3.860 2.994 2.248 3.553 . 0 0 "[ . 1 . 2 . 3]" 1
132 1 22 SER H 1 23 ALA H . . 2.400 2.409 2.343 2.605 0.205 29 0 "[ . 1 . 2 . 3]" 1
133 1 22 SER HA 1 25 ARG H . . 4.790 3.918 3.700 4.056 . 0 0 "[ . 1 . 2 . 3]" 1
134 1 22 SER HA 1 25 ARG QB . . 4.050 3.471 3.224 3.709 . 0 0 "[ . 1 . 2 . 3]" 1
135 1 22 SER QB 1 23 ALA H . . 3.700 2.838 2.652 3.002 . 0 0 "[ . 1 . 2 . 3]" 1
136 1 22 SER HB2 1 23 ALA H . . 4.170 3.479 2.709 4.149 . 0 0 "[ . 1 . 2 . 3]" 1
137 1 22 SER HB3 1 23 ALA H . . 4.170 3.112 2.817 3.782 . 0 0 "[ . 1 . 2 . 3]" 1
138 1 23 ALA H 1 24 LEU H . . 2.400 2.326 2.078 2.424 0.024 8 0 "[ . 1 . 2 . 3]" 1
139 1 23 ALA HA 1 25 ARG H . . 5.500 3.351 3.253 3.493 . 0 0 "[ . 1 . 2 . 3]" 1
140 1 23 ALA HA 1 26 HIS H . . 4.140 3.173 2.933 3.335 . 0 0 "[ . 1 . 2 . 3]" 1
141 1 23 ALA HA 1 26 HIS HB2 . . 3.920 3.345 2.839 3.621 . 0 0 "[ . 1 . 2 . 3]" 1
142 1 23 ALA HA 1 26 HIS QB . . 3.680 3.152 2.754 3.352 . 0 0 "[ . 1 . 2 . 3]" 1
143 1 23 ALA HA 1 26 HIS HB3 . . 3.920 3.869 3.487 3.955 0.035 8 0 "[ . 1 . 2 . 3]" 1
144 1 23 ALA HA 1 27 TYR H . . 4.140 4.156 4.136 4.389 0.249 8 0 "[ . 1 . 2 . 3]" 1
145 1 24 LEU H 1 24 LEU QB . . 3.680 1.992 1.968 2.182 . 0 0 "[ . 1 . 2 . 3]" 1
146 1 24 LEU HA 1 25 ARG H . . 3.240 3.430 3.402 3.463 0.223 8 0 "[ . 1 . 2 . 3]" 1
147 1 24 LEU HA 1 27 TYR H . . 4.070 3.493 2.902 3.602 . 0 0 "[ . 1 . 2 . 3]" 1
148 1 24 LEU HA 1 27 TYR HB2 . . 4.290 3.691 3.182 3.906 . 0 0 "[ . 1 . 2 . 3]" 1
149 1 24 LEU HA 1 27 TYR QB . . 4.090 2.297 1.961 2.559 . 0 0 "[ . 1 . 2 . 3]" 1
150 1 24 LEU HA 1 27 TYR HB3 . . 4.290 2.321 1.979 2.636 . 0 0 "[ . 1 . 2 . 3]" 1
151 1 24 LEU HA 1 27 TYR QD . . 6.590 2.276 1.993 4.465 . 0 0 "[ . 1 . 2 . 3]" 1
152 1 24 LEU HA 1 28 ILE H . . 3.790 3.778 3.621 3.813 0.023 3 0 "[ . 1 . 2 . 3]" 1
153 1 24 LEU QB 1 27 TYR QD . . 8.520 3.374 2.981 5.828 . 0 0 "[ . 1 . 2 . 3]" 1
154 1 24 LEU QD 1 27 TYR H . . 5.930 4.174 4.117 4.765 . 0 0 "[ . 1 . 2 . 3]" 1
155 1 24 LEU QD 1 27 TYR HA . . 7.910 5.680 5.317 5.928 . 0 0 "[ . 1 . 2 . 3]" 1
156 1 24 LEU QD 1 27 TYR QD . . 8.020 2.850 2.555 3.758 . 0 0 "[ . 1 . 2 . 3]" 1
157 1 24 LEU QD 1 27 TYR QE . . 8.250 3.696 3.437 4.800 . 0 0 "[ . 1 . 2 . 3]" 1
158 1 24 LEU MD1 1 25 ARG H . . 6.530 2.755 2.196 5.279 . 0 0 "[ . 1 . 2 . 3]" 1
159 1 24 LEU MD1 1 27 TYR H . . 6.530 4.769 4.624 5.413 . 0 0 "[ . 1 . 2 . 3]" 1
160 1 24 LEU MD1 1 27 TYR QD . . 8.670 4.458 2.890 4.818 . 0 0 "[ . 1 . 2 . 3]" 1
161 1 24 LEU MD1 1 27 TYR QE . . 8.660 5.728 3.796 6.096 . 0 0 "[ . 1 . 2 . 3]" 1
162 1 24 LEU MD2 1 25 ARG H . . 6.530 4.076 3.991 4.316 . 0 0 "[ . 1 . 2 . 3]" 1
163 1 24 LEU MD2 1 27 TYR H . . 6.530 4.646 4.295 5.289 . 0 0 "[ . 1 . 2 . 3]" 1
164 1 24 LEU MD2 1 27 TYR QD . . 8.670 2.962 2.569 4.594 . 0 0 "[ . 1 . 2 . 3]" 1
165 1 24 LEU MD2 1 27 TYR QE . . 8.660 3.858 3.460 5.940 . 0 0 "[ . 1 . 2 . 3]" 1
166 1 25 ARG H 1 26 HIS H . . 5.500 2.509 2.163 2.646 . 0 0 "[ . 1 . 2 . 3]" 1
167 1 25 ARG HA 1 25 ARG QG . . 3.610 2.284 2.034 2.633 . 0 0 "[ . 1 . 2 . 3]" 1
168 1 25 ARG HA 1 27 TYR H . . 4.570 3.980 3.857 4.270 . 0 0 "[ . 1 . 2 . 3]" 1
169 1 25 ARG HA 1 28 ILE H . . 4.720 3.297 3.211 3.664 . 0 0 "[ . 1 . 2 . 3]" 1
170 1 25 ARG HA 1 28 ILE HB . . 2.870 2.871 2.827 2.970 0.100 8 0 "[ . 1 . 2 . 3]" 1
171 1 25 ARG QB 1 26 HIS H . . 4.300 2.348 2.080 3.004 . 0 0 "[ . 1 . 2 . 3]" 1
172 1 25 ARG QG 1 26 HIS H . . 4.660 3.937 3.586 4.229 . 0 0 "[ . 1 . 2 . 3]" 1
173 1 25 ARG HG2 1 26 HIS H . . 5.500 4.454 3.909 4.954 . 0 0 "[ . 1 . 2 . 3]" 1
174 1 25 ARG HG3 1 26 HIS H . . 5.500 4.412 3.892 4.787 . 0 0 "[ . 1 . 2 . 3]" 1
175 1 26 HIS H 1 26 HIS HB2 . . 3.640 2.088 2.009 2.425 . 0 0 "[ . 1 . 2 . 3]" 1
176 1 26 HIS H 1 26 HIS HB3 . . 3.640 3.000 2.855 3.107 . 0 0 "[ . 1 . 2 . 3]" 1
177 1 26 HIS HA 1 29 ASN HB2 . . 3.640 2.485 2.124 3.662 0.022 14 0 "[ . 1 . 2 . 3]" 1
178 1 26 HIS HA 1 29 ASN HB3 . . 3.640 3.117 2.179 3.657 0.017 8 0 "[ . 1 . 2 . 3]" 1
179 1 26 HIS QB 1 27 TYR QD . . 7.360 5.653 5.086 5.728 . 0 0 "[ . 1 . 2 . 3]" 1
180 1 26 HIS HB2 1 27 TYR H . . 3.790 3.751 3.621 3.851 0.061 8 0 "[ . 1 . 2 . 3]" 1
181 1 26 HIS HB2 1 27 TYR QD . . 7.640 6.899 6.462 6.983 . 0 0 "[ . 1 . 2 . 3]" 1
182 1 26 HIS HB3 1 27 TYR H . . 3.790 3.306 3.153 3.438 . 0 0 "[ . 1 . 2 . 3]" 1
183 1 26 HIS HB3 1 27 TYR QD . . 7.640 6.007 5.321 6.139 . 0 0 "[ . 1 . 2 . 3]" 1
184 1 27 TYR H 1 27 TYR HB2 . . 3.330 2.830 2.323 2.952 . 0 0 "[ . 1 . 2 . 3]" 1
185 1 27 TYR H 1 27 TYR HB3 . . 3.330 2.007 1.946 2.424 . 0 0 "[ . 1 . 2 . 3]" 1
186 1 27 TYR H 1 28 ILE H . . 2.400 2.387 2.272 2.423 0.023 6 0 "[ . 1 . 2 . 3]" 1
187 1 27 TYR HA 1 30 LEU QB . . 5.260 4.384 4.274 4.510 . 0 0 "[ . 1 . 2 . 3]" 1
188 1 27 TYR HB2 1 28 ILE H . . 4.110 4.020 3.803 4.131 0.021 8 0 "[ . 1 . 2 . 3]" 1
189 1 27 TYR HB3 1 28 ILE H . . 4.110 2.707 2.603 3.103 . 0 0 "[ . 1 . 2 . 3]" 1
190 1 27 TYR QD 1 28 ILE H . . 7.640 3.591 3.287 4.514 . 0 0 "[ . 1 . 2 . 3]" 1
191 1 27 TYR QD 1 28 ILE HA . . 7.640 3.979 3.288 4.608 . 0 0 "[ . 1 . 2 . 3]" 1
192 1 27 TYR QD 1 28 ILE QG . . 8.520 2.573 1.990 3.479 . 0 0 "[ . 1 . 2 . 3]" 1
193 1 27 TYR QD 1 30 LEU QD . . 9.770 4.158 2.710 5.214 . 0 0 "[ . 1 . 2 . 3]" 1
194 1 27 TYR QD 1 30 LEU HG . . 7.170 5.465 4.556 6.604 . 0 0 "[ . 1 . 2 . 3]" 1
195 1 27 TYR QD 1 31 ALA MB . . 8.670 5.501 4.288 6.349 . 0 0 "[ . 1 . 2 . 3]" 1
196 1 27 TYR QE 1 30 LEU QD . . 9.760 4.453 3.262 5.715 . 0 0 "[ . 1 . 2 . 3]" 1
197 1 27 TYR QE 1 30 LEU HG . . 7.630 5.872 4.740 7.036 . 0 0 "[ . 1 . 2 . 3]" 1
198 1 27 TYR QE 1 31 ALA MB . . 8.660 5.254 3.876 6.283 . 0 0 "[ . 1 . 2 . 3]" 1
199 1 28 ILE H 1 28 ILE HB . . 3.270 2.273 2.192 2.332 . 0 0 "[ . 1 . 2 . 3]" 1
200 1 28 ILE H 1 28 ILE MD . . 4.850 3.633 3.362 4.073 . 0 0 "[ . 1 . 2 . 3]" 1
201 1 28 ILE H 1 28 ILE QG . . 3.740 2.511 2.268 2.742 . 0 0 "[ . 1 . 2 . 3]" 1
202 1 28 ILE H 1 29 ASN H . . 2.400 2.393 2.239 2.450 0.050 27 0 "[ . 1 . 2 . 3]" 1
203 1 28 ILE HA 1 28 ILE QG . . 3.690 2.768 2.231 2.902 . 0 0 "[ . 1 . 2 . 3]" 1
204 1 28 ILE HA 1 29 ASN H . . 3.520 3.408 3.351 3.477 . 0 0 "[ . 1 . 2 . 3]" 1
205 1 28 ILE HA 1 31 ALA MB . . 6.340 2.896 2.091 4.091 . 0 0 "[ . 1 . 2 . 3]" 1
206 1 28 ILE HB 1 29 ASN H . . 4.040 3.455 3.272 3.595 . 0 0 "[ . 1 . 2 . 3]" 1
207 1 28 ILE QG 1 29 ASN H . . 5.230 4.439 4.289 4.523 . 0 0 "[ . 1 . 2 . 3]" 1
208 1 28 ILE MG 1 29 ASN H . . 5.660 3.872 3.686 3.992 . 0 0 "[ . 1 . 2 . 3]" 1
209 1 28 ILE MG 1 31 ALA HA . . 5.570 4.436 4.319 4.614 . 0 0 "[ . 1 . 2 . 3]" 1
210 1 29 ASN H 1 29 ASN HB2 . . 3.730 2.461 2.026 3.527 . 0 0 "[ . 1 . 2 . 3]" 1
211 1 29 ASN H 1 29 ASN QB . . 3.530 2.175 2.006 2.299 . 0 0 "[ . 1 . 2 . 3]" 1
212 1 29 ASN H 1 29 ASN HB3 . . 3.730 2.576 2.217 3.223 . 0 0 "[ . 1 . 2 . 3]" 1
213 1 29 ASN H 1 30 LEU H . . 5.500 2.695 2.638 2.815 . 0 0 "[ . 1 . 2 . 3]" 1
214 1 29 ASN QB 1 30 LEU H . . 4.020 3.033 2.610 3.674 . 0 0 "[ . 1 . 2 . 3]" 1
215 1 29 ASN HB2 1 30 LEU H . . 4.350 4.076 3.518 4.306 . 0 0 "[ . 1 . 2 . 3]" 1
216 1 29 ASN HB3 1 30 LEU H . . 4.350 3.144 2.649 4.043 . 0 0 "[ . 1 . 2 . 3]" 1
217 1 30 LEU H 1 30 LEU HG . . 3.830 3.411 2.314 3.839 0.009 30 0 "[ . 1 . 2 . 3]" 1
218 1 30 LEU HA 1 31 ALA H . . 3.450 3.419 3.046 3.506 0.056 27 0 "[ . 1 . 2 . 3]" 1
219 1 31 ALA HA 1 33 ARG H . . 3.860 3.504 3.004 3.855 . 0 0 "[ . 1 . 2 . 3]" 1
220 1 31 ALA HA 1 34 GLN H . . 4.010 3.664 2.601 3.936 . 0 0 "[ . 1 . 2 . 3]" 1
221 1 33 ARG H 1 33 ARG HB2 . . 4.200 2.908 2.141 3.806 . 0 0 "[ . 1 . 2 . 3]" 1
222 1 33 ARG H 1 33 ARG QB . . 3.830 2.563 2.041 3.002 . 0 0 "[ . 1 . 2 . 3]" 1
223 1 33 ARG H 1 33 ARG HB3 . . 4.200 3.262 2.071 3.938 . 0 0 "[ . 1 . 2 . 3]" 1
224 1 33 ARG H 1 34 GLN H . . 2.990 2.153 1.845 2.953 . 0 0 "[ . 1 . 2 . 3]" 1
225 1 33 ARG QB 1 34 GLN H . . 4.550 2.741 2.264 3.197 . 0 0 "[ . 1 . 2 . 3]" 1
226 1 33 ARG HB2 1 33 ARG HE . . 5.500 4.135 3.397 4.750 . 0 0 "[ . 1 . 2 . 3]" 1
227 1 33 ARG HB3 1 33 ARG HE . . 5.500 3.452 1.944 5.061 . 0 0 "[ . 1 . 2 . 3]" 1
228 1 33 ARG HE 1 36 TYR QB . . 6.380 5.348 4.291 5.695 . 0 0 "[ . 1 . 2 . 3]" 1
229 1 34 GLN H 1 34 GLN HB2 . . 3.860 2.182 2.020 2.461 . 0 0 "[ . 1 . 2 . 3]" 1
230 1 34 GLN H 1 34 GLN QB . . 3.570 2.127 1.998 2.416 . 0 0 "[ . 1 . 2 . 3]" 1
231 1 34 GLN H 1 34 GLN HB3 . . 3.860 3.120 2.547 3.561 . 0 0 "[ . 1 . 2 . 3]" 1
232 1 34 GLN HA 1 36 TYR H . . 4.350 3.620 3.285 4.354 0.004 21 0 "[ . 1 . 2 . 3]" 1
233 1 34 GLN HB2 1 35 ARG H . . 4.040 3.527 2.231 4.100 0.060 16 0 "[ . 1 . 2 . 3]" 1
234 1 34 GLN HB3 1 35 ARG H . . 4.040 3.278 2.226 4.019 . 0 0 "[ . 1 . 2 . 3]" 1
235 1 35 ARG HA 1 36 TYR H . . 3.080 3.025 2.619 3.208 0.128 28 0 "[ . 1 . 2 . 3]" 1
236 1 35 ARG QB 1 36 TYR H . . 4.240 3.791 3.655 3.999 . 0 0 "[ . 1 . 2 . 3]" 1
237 1 36 TYR H 1 36 TYR HB2 . . 4.170 3.426 2.796 3.730 . 0 0 "[ . 1 . 2 . 3]" 1
238 1 36 TYR H 1 36 TYR HB3 . . 4.170 3.233 2.161 3.927 . 0 0 "[ . 1 . 2 . 3]" 1
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