NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
557612 |
2lyj   |
17892 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lyj
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 198
_Distance_constraint_stats_list.Viol_count 263
_Distance_constraint_stats_list.Viol_total 671.415
_Distance_constraint_stats_list.Viol_max 0.502
_Distance_constraint_stats_list.Viol_rms 0.0471
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0085
_Distance_constraint_stats_list.Viol_average_violations_only 0.1276
_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 0.817 0.122 7 0 "[ . 1 . 2]"
1 24 LEU 0.649 0.218 15 0 "[ . 1 . 2]"
1 34 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 ASN 0.391 0.099 2 0 "[ . 1 . 2]"
1 41 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 43 LEU 1.208 0.124 12 0 "[ . 1 . 2]"
1 44 GLN 0.498 0.074 13 0 "[ . 1 . 2]"
1 46 ALA 0.024 0.024 13 0 "[ . 1 . 2]"
1 47 LEU 0.533 0.100 20 0 "[ . 1 . 2]"
1 48 LYS 11.625 0.479 9 0 "[ . 1 . 2]"
1 51 TYR 0.910 0.158 10 0 "[ . 1 . 2]"
1 52 TYR 1.904 0.499 6 0 "[ . 1 . 2]"
1 57 LEU 0.614 0.072 18 0 "[ . 1 . 2]"
1 58 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 61 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 62 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 63 TRP 13.245 0.502 8 1 "[ . + 1 . 2]"
1 65 PRO 1.153 0.188 20 0 "[ . 1 . 2]"
2 2 ILE 0.567 0.074 13 0 "[ . 1 . 2]"
2 24 LEU 0.387 0.180 3 0 "[ . 1 . 2]"
2 34 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
2 40 ASN 0.353 0.124 12 0 "[ . 1 . 2]"
2 41 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
2 43 LEU 1.000 0.122 7 0 "[ . 1 . 2]"
2 44 GLN 0.693 0.113 7 0 "[ . 1 . 2]"
2 46 ALA 0.126 0.049 19 0 "[ . 1 . 2]"
2 47 LEU 0.628 0.109 13 0 "[ . 1 . 2]"
2 48 LYS 11.538 0.502 8 1 "[ . + 1 . 2]"
2 51 TYR 1.153 0.188 20 0 "[ . 1 . 2]"
2 52 TYR 0.863 0.317 1 0 "[ . 1 . 2]"
2 57 LEU 0.978 0.100 20 0 "[ . 1 . 2]"
2 58 GLU 0.014 0.014 15 0 "[ . 1 . 2]"
2 61 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
2 62 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
2 63 TRP 14.359 0.499 6 0 "[ . 1 . 2]"
2 65 PRO 0.910 0.158 10 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 MD 2 43 LEU HB3 3.900 . 4.500 2.999 2.476 3.728 . 0 0 "[ . 1 . 2]" 1
2 1 2 ILE MD 2 43 LEU MD1 3.900 . 4.500 3.653 3.120 4.305 . 0 0 "[ . 1 . 2]" 1
3 1 2 ILE MD 2 43 LEU MD2 3.900 . 4.500 2.538 2.075 3.411 . 0 0 "[ . 1 . 2]" 1
4 1 2 ILE MD 2 43 LEU HG 3.900 . 4.500 2.285 1.878 3.048 0.122 7 0 "[ . 1 . 2]" 1
5 1 2 ILE MD 2 44 GLN H 3.900 . 4.500 2.912 2.513 3.404 . 0 0 "[ . 1 . 2]" 1
6 1 2 ILE MD 2 44 GLN HA 3.900 . 4.500 1.981 1.887 2.071 0.113 7 0 "[ . 1 . 2]" 1
7 1 2 ILE MD 2 44 GLN HB2 2.700 . 3.500 2.170 1.959 2.756 . 0 0 "[ . 1 . 2]" 1
8 1 2 ILE MD 2 44 GLN HB3 3.900 . 4.500 3.540 3.387 3.868 . 0 0 "[ . 1 . 2]" 1
9 1 2 ILE MD 2 47 LEU H 5.200 . 6.000 4.296 3.568 4.671 . 0 0 "[ . 1 . 2]" 1
10 1 2 ILE MD 2 47 LEU HB2 3.900 . 4.500 3.262 2.390 3.763 . 0 0 "[ . 1 . 2]" 1
11 1 2 ILE HG12 2 44 GLN HG3 3.900 . 4.500 3.635 3.001 4.141 . 0 0 "[ . 1 . 2]" 1
12 1 2 ILE HG13 2 44 GLN HA 5.200 . 6.000 3.509 2.793 4.268 . 0 0 "[ . 1 . 2]" 1
13 1 2 ILE MG 2 43 LEU MD2 3.900 . 4.500 2.608 2.233 3.249 . 0 0 "[ . 1 . 2]" 1
14 1 24 LEU MD1 2 63 TRP HH2 5.200 . 6.000 5.839 5.012 6.218 0.218 15 0 "[ . 1 . 2]" 1
15 1 34 ILE MG 2 43 LEU MD2 5.200 . 6.000 4.800 4.452 5.123 . 0 0 "[ . 1 . 2]" 1
16 1 40 ASN HA 2 43 LEU MD2 5.200 . 6.000 4.218 3.567 4.702 . 0 0 "[ . 1 . 2]" 1
17 1 40 ASN HB2 2 43 LEU HB3 5.200 . 6.000 4.681 3.786 5.691 . 0 0 "[ . 1 . 2]" 1
18 1 40 ASN HB2 2 43 LEU MD2 3.900 . 4.500 3.942 3.206 4.402 . 0 0 "[ . 1 . 2]" 1
19 1 40 ASN HB2 2 43 LEU HG 5.200 . 6.000 5.744 4.956 6.099 0.099 2 0 "[ . 1 . 2]" 1
20 1 40 ASN HB3 2 43 LEU MD2 3.900 . 4.500 2.576 1.998 3.224 0.002 17 0 "[ . 1 . 2]" 1
21 1 41 PRO HB2 2 43 LEU HB2 5.200 . 6.000 5.228 4.450 5.638 . 0 0 "[ . 1 . 2]" 1
22 1 41 PRO HD2 2 43 LEU MD1 5.200 . 6.000 4.883 4.386 5.200 . 0 0 "[ . 1 . 2]" 1
23 1 43 LEU H 2 43 LEU MD1 5.200 . 6.000 4.344 4.097 4.527 . 0 0 "[ . 1 . 2]" 1
24 1 43 LEU HA 2 43 LEU MD1 3.900 . 4.500 2.240 1.981 2.549 0.019 7 0 "[ . 1 . 2]" 1
25 1 43 LEU HB2 2 41 PRO HB2 5.200 . 6.000 5.275 4.692 5.779 . 0 0 "[ . 1 . 2]" 1
26 1 43 LEU HB2 2 46 ALA MB 3.900 . 4.500 3.363 2.907 3.638 . 0 0 "[ . 1 . 2]" 1
27 1 43 LEU HB3 2 2 ILE MD 3.900 . 4.500 3.029 2.449 3.701 . 0 0 "[ . 1 . 2]" 1
28 1 43 LEU HB3 2 40 ASN HB2 5.200 . 6.000 4.772 3.505 5.614 . 0 0 "[ . 1 . 2]" 1
29 1 43 LEU MD1 2 2 ILE MD 3.900 . 4.500 3.685 3.292 4.180 . 0 0 "[ . 1 . 2]" 1
30 1 43 LEU MD1 2 41 PRO HD2 5.200 . 6.000 4.836 4.407 5.444 . 0 0 "[ . 1 . 2]" 1
31 1 43 LEU MD1 2 43 LEU H 5.200 . 6.000 4.308 4.053 4.617 . 0 0 "[ . 1 . 2]" 1
32 1 43 LEU MD1 2 43 LEU HA 3.900 . 4.500 2.240 2.011 2.536 . 0 0 "[ . 1 . 2]" 1
33 1 43 LEU MD1 2 46 ALA H 5.200 . 6.000 4.281 4.095 4.462 . 0 0 "[ . 1 . 2]" 1
34 1 43 LEU MD1 2 46 ALA HA 5.200 . 6.000 4.607 4.383 4.930 . 0 0 "[ . 1 . 2]" 1
35 1 43 LEU MD1 2 46 ALA MB 2.700 . 3.500 2.195 2.033 2.429 . 0 0 "[ . 1 . 2]" 1
36 1 43 LEU MD1 2 47 LEU H 5.200 . 6.000 4.379 4.109 4.526 . 0 0 "[ . 1 . 2]" 1
37 1 43 LEU MD1 2 57 LEU MD1 2.700 . 3.500 2.160 1.887 2.636 0.013 2 0 "[ . 1 . 2]" 1
38 1 43 LEU MD1 2 57 LEU MD2 3.900 . 4.500 2.003 1.903 2.316 0.097 3 0 "[ . 1 . 2]" 1
39 1 43 LEU MD1 2 61 PHE HB2 3.900 . 4.500 3.076 2.488 3.722 . 0 0 "[ . 1 . 2]" 1
40 1 43 LEU MD1 2 61 PHE HB3 3.900 . 4.500 3.647 3.015 4.250 . 0 0 "[ . 1 . 2]" 1
41 1 43 LEU MD1 2 61 PHE HD2 3.900 . 4.500 3.853 3.260 4.308 . 0 0 "[ . 1 . 2]" 1
42 1 43 LEU MD1 2 61 PHE HE2 5.200 . 6.000 5.253 4.744 5.823 . 0 0 "[ . 1 . 2]" 1
43 1 43 LEU MD2 2 2 ILE MD 3.900 . 4.500 2.577 2.118 3.377 . 0 0 "[ . 1 . 2]" 1
44 1 43 LEU MD2 2 2 ILE MG 3.900 . 4.500 2.620 2.084 3.298 . 0 0 "[ . 1 . 2]" 1
45 1 43 LEU MD2 2 34 ILE MG 5.200 . 6.000 4.826 4.430 5.330 . 0 0 "[ . 1 . 2]" 1
46 1 43 LEU MD2 2 40 ASN HA 5.200 . 6.000 4.151 3.573 4.728 . 0 0 "[ . 1 . 2]" 1
47 1 43 LEU MD2 2 40 ASN HB2 3.900 . 4.500 3.918 3.264 4.495 . 0 0 "[ . 1 . 2]" 1
48 1 43 LEU MD2 2 40 ASN HB3 3.900 . 4.500 2.603 2.117 3.492 . 0 0 "[ . 1 . 2]" 1
49 1 43 LEU MD2 2 46 ALA H 5.200 . 6.000 4.159 3.661 4.773 . 0 0 "[ . 1 . 2]" 1
50 1 43 LEU MD2 2 46 ALA HA 5.200 . 6.000 4.144 3.788 4.477 . 0 0 "[ . 1 . 2]" 1
51 1 43 LEU MD2 2 46 ALA MB 2.700 . 3.500 2.094 1.851 2.464 0.049 19 0 "[ . 1 . 2]" 1
52 1 43 LEU MD2 2 57 LEU MD1 5.200 . 6.000 3.535 3.013 3.897 . 0 0 "[ . 1 . 2]" 1
53 1 43 LEU MD2 2 61 PHE HB2 5.200 . 6.000 2.881 2.454 3.307 . 0 0 "[ . 1 . 2]" 1
54 1 43 LEU MD2 2 61 PHE HB3 5.200 . 6.000 2.463 2.102 2.975 . 0 0 "[ . 1 . 2]" 1
55 1 43 LEU MD2 2 61 PHE HD1 5.200 . 6.000 3.319 2.773 3.768 . 0 0 "[ . 1 . 2]" 1
56 1 43 LEU MD2 2 61 PHE HD2 5.200 . 6.000 3.644 3.252 4.004 . 0 0 "[ . 1 . 2]" 1
57 1 43 LEU MD2 2 61 PHE HE1 5.200 . 6.000 4.317 3.883 4.982 . 0 0 "[ . 1 . 2]" 1
58 1 43 LEU MD2 2 61 PHE HE2 5.200 . 6.000 4.543 4.190 5.134 . 0 0 "[ . 1 . 2]" 1
59 1 43 LEU HG 2 2 ILE MD 3.900 . 4.500 2.334 1.930 2.897 0.070 12 0 "[ . 1 . 2]" 1
60 1 43 LEU HG 2 40 ASN HB2 5.200 . 6.000 5.746 4.987 6.124 0.124 12 0 "[ . 1 . 2]" 1
61 1 43 LEU HG 2 61 PHE HB2 5.200 . 6.000 4.359 3.853 4.812 . 0 0 "[ . 1 . 2]" 1
62 1 43 LEU HG 2 61 PHE HB3 5.200 . 6.000 3.936 3.339 4.473 . 0 0 "[ . 1 . 2]" 1
63 1 44 GLN H 2 2 ILE MD 3.900 . 4.500 2.966 2.422 3.582 . 0 0 "[ . 1 . 2]" 1
64 1 44 GLN HA 2 2 ILE MD 3.900 . 4.500 1.999 1.926 2.192 0.074 13 0 "[ . 1 . 2]" 1
65 1 44 GLN HA 2 2 ILE HG13 5.200 . 6.000 3.707 3.168 4.219 . 0 0 "[ . 1 . 2]" 1
66 1 44 GLN HB2 2 2 ILE MD 2.700 . 3.500 2.236 1.933 2.936 . 0 0 "[ . 1 . 2]" 1
67 1 44 GLN HB3 2 2 ILE MD 3.900 . 4.500 3.568 3.073 4.145 . 0 0 "[ . 1 . 2]" 1
68 1 44 GLN HG2 2 63 TRP HD1 5.200 . 6.000 3.545 2.159 4.047 . 0 0 "[ . 1 . 2]" 1
69 1 44 GLN HG3 2 2 ILE HG12 3.900 . 4.500 3.788 2.843 4.528 0.028 2 0 "[ . 1 . 2]" 1
70 1 44 GLN HG3 2 63 TRP HD1 3.900 . 4.500 2.283 1.956 2.918 0.044 12 0 "[ . 1 . 2]" 1
71 1 46 ALA H 2 43 LEU MD1 5.200 . 6.000 4.240 4.123 4.415 . 0 0 "[ . 1 . 2]" 1
72 1 46 ALA H 2 43 LEU MD2 5.200 . 6.000 4.113 3.638 4.447 . 0 0 "[ . 1 . 2]" 1
73 1 46 ALA HA 2 43 LEU MD1 5.200 . 6.000 4.585 4.321 4.806 . 0 0 "[ . 1 . 2]" 1
74 1 46 ALA HA 2 43 LEU MD2 5.200 . 6.000 4.132 3.852 4.392 . 0 0 "[ . 1 . 2]" 1
75 1 46 ALA MB 2 43 LEU HB2 3.900 . 4.500 3.350 2.955 3.697 . 0 0 "[ . 1 . 2]" 1
76 1 46 ALA MB 2 43 LEU MD1 2.700 . 3.500 2.166 2.011 2.328 . 0 0 "[ . 1 . 2]" 1
77 1 46 ALA MB 2 43 LEU MD2 2.700 . 3.500 2.119 1.876 2.477 0.024 13 0 "[ . 1 . 2]" 1
78 1 47 LEU H 2 2 ILE MD 5.200 . 6.000 4.363 3.821 4.780 . 0 0 "[ . 1 . 2]" 1
79 1 47 LEU H 2 43 LEU MD1 5.200 . 6.000 4.344 4.211 4.575 . 0 0 "[ . 1 . 2]" 1
80 1 47 LEU HA 2 63 TRP HB2 5.200 . 6.000 4.247 3.753 4.386 . 0 0 "[ . 1 . 2]" 1
81 1 47 LEU HB2 2 2 ILE MD 3.900 . 4.500 3.278 2.874 3.643 . 0 0 "[ . 1 . 2]" 1
82 1 47 LEU HB2 2 63 TRP H 5.200 . 6.000 4.393 4.067 4.985 . 0 0 "[ . 1 . 2]" 1
83 1 47 LEU HB2 2 63 TRP HA 5.200 . 6.000 4.459 4.061 4.787 . 0 0 "[ . 1 . 2]" 1
84 1 47 LEU HB2 2 63 TRP HB2 5.200 . 6.000 2.197 2.014 2.551 . 0 0 "[ . 1 . 2]" 1
85 1 47 LEU HB3 2 62 GLN HA 5.200 . 6.000 4.470 3.676 5.487 . 0 0 "[ . 1 . 2]" 1
86 1 47 LEU HB3 2 63 TRP H 3.900 . 4.500 3.028 2.698 3.636 . 0 0 "[ . 1 . 2]" 1
87 1 47 LEU HB3 2 63 TRP HA 5.200 . 6.000 4.104 3.606 4.314 . 0 0 "[ . 1 . 2]" 1
88 1 47 LEU HB3 2 63 TRP HB3 3.900 . 4.500 2.173 1.944 3.281 0.056 10 0 "[ . 1 . 2]" 1
89 1 47 LEU MD1 2 61 PHE HB2 3.900 . 4.500 2.714 2.355 3.270 . 0 0 "[ . 1 . 2]" 1
90 1 47 LEU MD1 2 61 PHE HB3 3.900 . 4.500 2.561 2.227 3.207 . 0 0 "[ . 1 . 2]" 1
91 1 47 LEU MD1 2 61 PHE HD2 5.200 . 6.000 4.674 4.324 5.243 . 0 0 "[ . 1 . 2]" 1
92 1 47 LEU MD1 2 62 GLN H 5.200 . 6.000 3.995 3.467 4.485 . 0 0 "[ . 1 . 2]" 1
93 1 47 LEU MD1 2 62 GLN HA 3.900 . 4.500 3.164 2.625 4.104 . 0 0 "[ . 1 . 2]" 1
94 1 47 LEU MD1 2 63 TRP H 3.900 . 4.500 2.871 2.511 3.500 . 0 0 "[ . 1 . 2]" 1
95 1 47 LEU MD1 2 63 TRP HA 5.200 . 6.000 3.407 3.128 3.639 . 0 0 "[ . 1 . 2]" 1
96 1 47 LEU MD1 2 63 TRP HB2 3.900 . 4.500 2.393 2.038 3.443 . 0 0 "[ . 1 . 2]" 1
97 1 47 LEU MD2 2 57 LEU MD2 3.900 . 4.500 2.026 1.900 2.248 0.100 20 0 "[ . 1 . 2]" 1
98 1 47 LEU MD2 2 58 GLU HB3 5.200 . 6.000 3.870 3.243 4.518 . 0 0 "[ . 1 . 2]" 1
99 1 47 LEU MD2 2 58 GLU HG2 3.900 . 4.500 2.429 1.986 3.868 0.014 15 0 "[ . 1 . 2]" 1
100 1 47 LEU MD2 2 58 GLU HG3 5.200 . 6.000 3.158 2.145 3.665 . 0 0 "[ . 1 . 2]" 1
101 1 47 LEU MD2 2 61 PHE HB2 3.900 . 4.500 3.310 2.952 3.869 . 0 0 "[ . 1 . 2]" 1
102 1 47 LEU MD2 2 61 PHE HD2 5.200 . 6.000 4.978 4.596 5.505 . 0 0 "[ . 1 . 2]" 1
103 1 47 LEU MD2 2 62 GLN H 5.200 . 6.000 4.846 4.270 5.279 . 0 0 "[ . 1 . 2]" 1
104 1 47 LEU MD2 2 62 GLN HA 3.900 . 4.500 3.026 2.346 4.024 . 0 0 "[ . 1 . 2]" 1
105 1 47 LEU MD2 2 62 GLN HB3 5.200 . 6.000 4.821 4.327 5.875 . 0 0 "[ . 1 . 2]" 1
106 1 47 LEU MD2 2 63 TRP H 3.900 . 4.500 2.861 2.559 3.575 . 0 0 "[ . 1 . 2]" 1
107 1 47 LEU MD2 2 63 TRP HB2 5.200 . 6.000 3.384 3.054 3.662 . 0 0 "[ . 1 . 2]" 1
108 1 47 LEU HG 2 63 TRP H 5.200 . 6.000 5.204 4.873 5.637 . 0 0 "[ . 1 . 2]" 1
109 1 48 LYS HA 2 63 TRP HE1 3.900 . 4.500 4.887 4.741 4.979 0.479 9 0 "[ . 1 . 2]" 1
110 1 48 LYS HA 2 63 TRP HE3 3.900 . 4.500 3.426 2.994 3.844 . 0 0 "[ . 1 . 2]" 1
111 1 48 LYS HA 2 63 TRP HZ3 . . 4.500 4.039 3.441 4.409 . 0 0 "[ . 1 . 2]" 1
112 1 48 LYS HD3 2 63 TRP HE1 3.900 . 4.500 4.657 4.369 4.805 0.305 9 0 "[ . 1 . 2]" 1
113 1 48 LYS HD3 2 63 TRP HZ2 3.900 . 4.500 4.121 3.659 4.615 0.115 6 0 "[ . 1 . 2]" 1
114 1 48 LYS HE2 2 63 TRP HH2 5.200 . 6.000 3.867 2.940 4.436 . 0 0 "[ . 1 . 2]" 1
115 1 48 LYS HE2 2 63 TRP HZ2 . . 3.500 2.258 1.919 3.578 0.081 9 0 "[ . 1 . 2]" 1
116 1 48 LYS HG2 2 63 TRP HZ3 . . 4.500 4.276 4.173 4.403 . 0 0 "[ . 1 . 2]" 1
117 1 51 TYR HB2 2 63 TRP HZ3 5.200 . 6.000 3.878 3.028 5.180 . 0 0 "[ . 1 . 2]" 1
118 1 51 TYR HD1 2 65 PRO QB 5.200 . 6.000 5.494 4.204 6.097 0.097 5 0 "[ . 1 . 2]" 1
119 1 51 TYR HD2 2 65 PRO QB 5.200 . 6.000 5.408 3.506 6.158 0.158 10 0 "[ . 1 . 2]" 1
120 1 51 TYR HE1 2 65 PRO QB 5.200 . 6.000 4.611 3.499 5.824 . 0 0 "[ . 1 . 2]" 1
121 1 51 TYR HE2 2 65 PRO QB 5.200 . 6.000 4.471 2.465 5.687 . 0 0 "[ . 1 . 2]" 1
122 1 52 TYR H 2 63 TRP HZ3 5.200 . 6.000 4.899 3.998 5.421 . 0 0 "[ . 1 . 2]" 1
123 1 52 TYR HD1 2 63 TRP HH2 5.200 . 6.000 5.896 5.087 6.499 0.499 6 0 "[ . 1 . 2]" 1
124 1 52 TYR HE2 2 63 TRP HH2 5.200 . 6.000 3.276 2.395 4.263 . 0 0 "[ . 1 . 2]" 1
125 1 52 TYR HE2 2 63 TRP HZ2 5.200 . 6.000 3.846 3.337 4.484 . 0 0 "[ . 1 . 2]" 1
126 1 57 LEU H 2 58 GLU HG3 3.900 . 4.500 3.060 2.478 3.590 . 0 0 "[ . 1 . 2]" 1
127 1 57 LEU HB2 2 58 GLU HG2 5.200 . 6.000 3.250 2.774 4.181 . 0 0 "[ . 1 . 2]" 1
128 1 57 LEU HB2 2 58 GLU HG3 5.200 . 6.000 3.261 2.633 3.868 . 0 0 "[ . 1 . 2]" 1
129 1 57 LEU HB3 2 58 GLU HG2 5.200 . 6.000 3.408 2.619 4.585 . 0 0 "[ . 1 . 2]" 1
130 1 57 LEU HB3 2 58 GLU HG3 5.200 . 6.000 2.587 2.229 3.567 . 0 0 "[ . 1 . 2]" 1
131 1 57 LEU MD1 2 43 LEU MD1 2.700 . 3.500 2.265 2.065 2.892 . 0 0 "[ . 1 . 2]" 1
132 1 57 LEU MD1 2 43 LEU MD2 5.200 . 6.000 3.558 2.766 3.939 . 0 0 "[ . 1 . 2]" 1
133 1 57 LEU MD2 2 43 LEU MD1 3.900 . 4.500 2.013 1.928 2.258 0.072 18 0 "[ . 1 . 2]" 1
134 1 57 LEU MD2 2 47 LEU MD2 3.900 . 4.500 2.076 1.929 2.713 0.071 3 0 "[ . 1 . 2]" 1
135 1 58 GLU HB3 2 47 LEU MD2 5.200 . 6.000 3.883 2.995 4.585 . 0 0 "[ . 1 . 2]" 1
136 1 58 GLU HG2 2 47 LEU MD2 3.900 . 4.500 2.578 2.033 4.069 . 0 0 "[ . 1 . 2]" 1
137 1 58 GLU HG2 2 57 LEU HB2 5.200 . 6.000 3.215 2.648 4.678 . 0 0 "[ . 1 . 2]" 1
138 1 58 GLU HG2 2 57 LEU HB3 5.200 . 6.000 3.317 2.101 4.977 . 0 0 "[ . 1 . 2]" 1
139 1 58 GLU HG3 2 47 LEU MD2 5.200 . 6.000 3.211 2.097 3.822 . 0 0 "[ . 1 . 2]" 1
140 1 58 GLU HG3 2 57 LEU H 3.900 . 4.500 3.067 2.587 4.065 . 0 0 "[ . 1 . 2]" 1
141 1 58 GLU HG3 2 57 LEU HB2 5.200 . 6.000 3.334 2.345 4.080 . 0 0 "[ . 1 . 2]" 1
142 1 58 GLU HG3 2 57 LEU HB3 5.200 . 6.000 2.621 2.222 4.214 . 0 0 "[ . 1 . 2]" 1
143 1 61 PHE HB2 2 43 LEU MD1 3.900 . 4.500 2.987 2.536 3.706 . 0 0 "[ . 1 . 2]" 1
144 1 61 PHE HB2 2 43 LEU MD2 5.200 . 6.000 2.769 2.362 3.115 . 0 0 "[ . 1 . 2]" 1
145 1 61 PHE HB2 2 43 LEU HG 5.200 . 6.000 4.315 4.019 4.625 . 0 0 "[ . 1 . 2]" 1
146 1 61 PHE HB2 2 47 LEU MD1 3.900 . 4.500 2.698 2.291 3.081 . 0 0 "[ . 1 . 2]" 1
147 1 61 PHE HB2 2 47 LEU MD2 3.900 . 4.500 3.358 3.014 3.714 . 0 0 "[ . 1 . 2]" 1
148 1 61 PHE HB3 2 43 LEU MD1 3.900 . 4.500 3.546 3.134 4.321 . 0 0 "[ . 1 . 2]" 1
149 1 61 PHE HB3 2 43 LEU MD2 5.200 . 6.000 2.404 2.017 2.779 . 0 0 "[ . 1 . 2]" 1
150 1 61 PHE HB3 2 43 LEU HG 5.200 . 6.000 3.850 3.445 4.292 . 0 0 "[ . 1 . 2]" 1
151 1 61 PHE HB3 2 47 LEU MD1 3.900 . 4.500 2.537 2.200 2.969 . 0 0 "[ . 1 . 2]" 1
152 1 61 PHE HD1 2 43 LEU MD2 5.200 . 6.000 3.376 3.035 3.875 . 0 0 "[ . 1 . 2]" 1
153 1 61 PHE HD2 2 43 LEU MD1 3.900 . 4.500 3.836 3.123 4.499 . 0 0 "[ . 1 . 2]" 1
154 1 61 PHE HD2 2 43 LEU MD2 5.200 . 6.000 3.544 3.076 3.880 . 0 0 "[ . 1 . 2]" 1
155 1 61 PHE HD2 2 47 LEU MD1 5.200 . 6.000 4.675 4.193 5.047 . 0 0 "[ . 1 . 2]" 1
156 1 61 PHE HD2 2 47 LEU MD2 5.200 . 6.000 5.031 4.518 5.368 . 0 0 "[ . 1 . 2]" 1
157 1 61 PHE HE1 2 43 LEU MD2 5.200 . 6.000 4.403 3.940 5.051 . 0 0 "[ . 1 . 2]" 1
158 1 61 PHE HE2 2 43 LEU MD1 5.200 . 6.000 5.309 4.623 5.903 . 0 0 "[ . 1 . 2]" 1
159 1 61 PHE HE2 2 43 LEU MD2 5.200 . 6.000 4.554 4.043 4.943 . 0 0 "[ . 1 . 2]" 1
160 1 62 GLN H 2 47 LEU MD1 5.200 . 6.000 3.832 3.276 4.279 . 0 0 "[ . 1 . 2]" 1
161 1 62 GLN H 2 47 LEU MD2 5.200 . 6.000 4.768 4.139 5.141 . 0 0 "[ . 1 . 2]" 1
162 1 62 GLN HA 2 47 LEU HB3 5.200 . 6.000 4.233 3.506 5.139 . 0 0 "[ . 1 . 2]" 1
163 1 62 GLN HA 2 47 LEU MD1 3.900 . 4.500 2.942 2.237 3.563 . 0 0 "[ . 1 . 2]" 1
164 1 62 GLN HA 2 47 LEU MD2 3.900 . 4.500 2.854 2.106 3.645 . 0 0 "[ . 1 . 2]" 1
165 1 62 GLN HB3 2 47 LEU MD2 5.200 . 6.000 4.636 4.027 5.479 . 0 0 "[ . 1 . 2]" 1
166 1 63 TRP H 2 47 LEU HB2 5.200 . 6.000 4.108 3.600 4.663 . 0 0 "[ . 1 . 2]" 1
167 1 63 TRP H 2 47 LEU HB3 3.900 . 4.500 2.739 2.000 3.382 0.000 14 0 "[ . 1 . 2]" 1
168 1 63 TRP H 2 47 LEU MD1 3.900 . 4.500 2.696 2.396 2.978 . 0 0 "[ . 1 . 2]" 1
169 1 63 TRP H 2 47 LEU MD2 3.900 . 4.500 2.724 2.388 3.196 . 0 0 "[ . 1 . 2]" 1
170 1 63 TRP H 2 47 LEU HG 5.200 . 6.000 4.958 4.548 5.292 . 0 0 "[ . 1 . 2]" 1
171 1 63 TRP HA 2 47 LEU HB2 5.200 . 6.000 4.366 3.914 4.626 . 0 0 "[ . 1 . 2]" 1
172 1 63 TRP HA 2 47 LEU HB3 5.200 . 6.000 4.038 3.616 4.263 . 0 0 "[ . 1 . 2]" 1
173 1 63 TRP HA 2 47 LEU MD1 5.200 . 6.000 3.409 3.177 3.682 . 0 0 "[ . 1 . 2]" 1
174 1 63 TRP HB2 2 47 LEU HA 5.200 . 6.000 4.263 4.071 4.419 . 0 0 "[ . 1 . 2]" 1
175 1 63 TRP HB2 2 47 LEU HB2 5.200 . 6.000 2.066 1.939 2.268 . 0 0 "[ . 1 . 2]" 1
176 1 63 TRP HB2 2 47 LEU MD1 3.900 . 4.500 2.456 2.098 2.939 . 0 0 "[ . 1 . 2]" 1
177 1 63 TRP HB2 2 47 LEU MD2 5.200 . 6.000 3.533 3.117 3.887 . 0 0 "[ . 1 . 2]" 1
178 1 63 TRP HB3 2 47 LEU HB3 3.900 . 4.500 2.061 1.891 2.456 0.109 13 0 "[ . 1 . 2]" 1
179 1 63 TRP HD1 2 44 GLN HG2 5.200 . 6.000 3.315 1.908 4.057 . 0 0 "[ . 1 . 2]" 1
180 1 63 TRP HD1 2 44 GLN HG3 3.900 . 4.500 2.233 1.911 2.708 0.089 3 0 "[ . 1 . 2]" 1
181 1 63 TRP HE1 2 48 LYS HA 3.900 . 4.500 4.899 4.799 5.002 0.502 8 1 "[ . + 1 . 2]" 1
182 1 63 TRP HE1 2 48 LYS HD3 3.900 . 4.500 4.662 4.566 4.762 0.262 17 0 "[ . 1 . 2]" 1
183 1 63 TRP HE3 2 48 LYS HA 3.900 . 4.500 3.249 2.693 3.618 . 0 0 "[ . 1 . 2]" 1
184 1 63 TRP HH2 2 24 LEU MD1 5.200 . 6.000 5.800 4.765 6.180 0.180 3 0 "[ . 1 . 2]" 1
185 1 63 TRP HH2 2 48 LYS HE2 5.200 . 6.000 3.981 3.208 4.550 . 0 0 "[ . 1 . 2]" 1
186 1 63 TRP HH2 2 52 TYR HD1 5.200 . 6.000 5.675 4.778 6.317 0.317 1 0 "[ . 1 . 2]" 1
187 1 63 TRP HH2 2 52 TYR HE2 5.200 . 6.000 3.135 2.329 4.341 . 0 0 "[ . 1 . 2]" 1
188 1 63 TRP HZ2 2 48 LYS HD3 3.900 . 4.500 4.171 3.705 4.589 0.089 2 0 "[ . 1 . 2]" 1
189 1 63 TRP HZ2 2 48 LYS HE2 . . 3.500 2.288 1.939 2.629 0.061 13 0 "[ . 1 . 2]" 1
190 1 63 TRP HZ2 2 52 TYR HE2 5.200 . 6.000 3.673 3.236 4.219 . 0 0 "[ . 1 . 2]" 1
191 1 63 TRP HZ3 2 48 LYS HA . . 4.500 3.912 3.532 4.292 . 0 0 "[ . 1 . 2]" 1
192 1 63 TRP HZ3 2 48 LYS HG2 . . 4.500 4.296 4.224 4.389 . 0 0 "[ . 1 . 2]" 1
193 1 63 TRP HZ3 2 51 TYR HB2 5.200 . 6.000 3.728 3.285 4.250 . 0 0 "[ . 1 . 2]" 1
194 1 63 TRP HZ3 2 52 TYR H 5.200 . 6.000 4.620 3.923 5.219 . 0 0 "[ . 1 . 2]" 1
195 1 65 PRO QB 2 51 TYR HD1 5.200 . 6.000 5.275 3.675 6.188 0.188 20 0 "[ . 1 . 2]" 1
196 1 65 PRO QB 2 51 TYR HD2 5.200 . 6.000 5.571 3.601 6.171 0.171 10 0 "[ . 1 . 2]" 1
197 1 65 PRO QB 2 51 TYR HE1 5.200 . 6.000 4.447 2.756 5.538 . 0 0 "[ . 1 . 2]" 1
198 1 65 PRO QB 2 51 TYR HE2 5.200 . 6.000 4.763 2.502 5.633 . 0 0 "[ . 1 . 2]" 1
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