NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
557720 |
2lys   |
17898 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lys
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 168
_Distance_constraint_stats_list.Viol_count 639
_Distance_constraint_stats_list.Viol_total 1192.340
_Distance_constraint_stats_list.Viol_max 0.460
_Distance_constraint_stats_list.Viol_rms 0.0504
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0177
_Distance_constraint_stats_list.Viol_average_violations_only 0.0933
_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 0.904 0.178 6 0 "[ . 1 . 2]"
1 3 ILE 2.889 0.227 11 0 "[ . 1 . 2]"
1 6 LEU 8.894 0.335 5 0 "[ . 1 . 2]"
1 7 LYS 4.602 0.406 17 0 "[ . 1 . 2]"
1 8 LEU 5.408 0.406 17 0 "[ . 1 . 2]"
1 9 ILE 7.081 0.290 8 0 "[ . 1 . 2]"
1 10 ARG 1.167 0.239 4 0 "[ . 1 . 2]"
1 12 LYS 2.278 0.205 20 0 "[ . 1 . 2]"
1 13 LYS 5.173 0.381 20 0 "[ . 1 . 2]"
1 14 LYS 1.521 0.143 7 0 "[ . 1 . 2]"
1 15 ILE 5.927 0.284 18 0 "[ . 1 . 2]"
1 16 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 GLN 1.190 0.315 11 0 "[ . 1 . 2]"
1 20 LEU 1.003 0.209 3 0 "[ . 1 . 2]"
1 21 ALA 2.260 0.379 14 0 "[ . 1 . 2]"
1 22 ALA 1.732 0.250 15 0 "[ . 1 . 2]"
1 23 LEU 0.293 0.128 8 0 "[ . 1 . 2]"
1 24 LEU 7.890 0.460 15 0 "[ . 1 . 2]"
1 25 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 ARG 3.510 0.397 16 0 "[ . 1 . 2]"
1 31 ILE 4.845 0.357 19 0 "[ . 1 . 2]"
1 34 ILE 6.637 0.378 17 0 "[ . 1 . 2]"
1 36 LYS 0.031 0.023 2 0 "[ . 1 . 2]"
1 38 LYS 4.161 0.378 17 0 "[ . 1 . 2]"
1 41 PRO 0.728 0.278 5 0 "[ . 1 . 2]"
1 43 LEU 1.181 0.277 8 0 "[ . 1 . 2]"
1 45 LEU 1.201 0.223 18 0 "[ . 1 . 2]"
1 47 LEU 0.485 0.093 2 0 "[ . 1 . 2]"
1 48 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 49 ILE 4.156 0.460 15 0 "[ . 1 . 2]"
1 50 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 51 TYR 0.012 0.012 15 0 "[ . 1 . 2]"
1 53 LEU 5.749 0.381 20 0 "[ . 1 . 2]"
1 54 ASN 2.519 0.223 10 0 "[ . 1 . 2]"
1 55 THR 2.536 0.191 10 0 "[ . 1 . 2]"
1 56 PRO 0.356 0.052 2 0 "[ . 1 . 2]"
1 57 LEU 4.705 0.335 5 0 "[ . 1 . 2]"
1 60 ILE 5.874 0.283 11 0 "[ . 1 . 2]"
1 62 GLN 1.291 0.206 16 0 "[ . 1 . 2]"
1 64 GLN 1.154 0.227 11 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 1 2 ILE MG 3.900 . 4.500 1.969 1.822 2.101 0.178 6 0 "[ . 1 . 2]" 1
2 1 3 ILE HA 1 3 ILE HG12 3.900 . 4.500 3.230 2.504 3.807 . 0 0 "[ . 1 . 2]" 1
3 1 3 ILE HB 1 3 ILE MD 3.900 . 4.500 2.477 2.178 3.230 . 0 0 "[ . 1 . 2]" 1
4 1 3 ILE HB 1 62 GLN QG 4.900 . 5.500 4.038 2.067 5.641 0.141 18 0 "[ . 1 . 2]" 1
5 1 3 ILE MD 1 3 ILE MG 2.700 . 3.500 2.009 1.807 3.238 0.093 16 0 "[ . 1 . 2]" 1
6 1 3 ILE MD 1 62 GLN HG2 3.900 . 4.500 3.378 2.021 4.563 0.063 15 0 "[ . 1 . 2]" 1
7 1 3 ILE MD 1 62 GLN QG 2.700 . 3.500 2.815 1.908 3.585 0.085 8 0 "[ . 1 . 2]" 1
8 1 3 ILE MD 1 62 GLN HG3 3.900 . 4.500 3.392 1.919 4.698 0.198 5 0 "[ . 1 . 2]" 1
9 1 3 ILE MD 1 64 GLN QE 3.900 . 4.500 3.732 2.051 4.612 0.112 5 0 "[ . 1 . 2]" 1
10 1 3 ILE MD 1 64 GLN HG2 3.900 . 4.500 3.022 1.976 4.565 0.065 6 0 "[ . 1 . 2]" 1
11 1 3 ILE MD 1 64 GLN QG 3.900 . 4.500 2.459 1.940 3.755 0.060 17 0 "[ . 1 . 2]" 1
12 1 3 ILE MD 1 64 GLN HG3 3.900 . 4.500 2.891 2.050 4.580 0.080 18 0 "[ . 1 . 2]" 1
13 1 3 ILE HG12 1 3 ILE MG 3.900 . 4.500 2.459 2.154 3.204 . 0 0 "[ . 1 . 2]" 1
14 1 3 ILE HG13 1 3 ILE MG 3.900 . 4.500 2.978 2.287 3.211 . 0 0 "[ . 1 . 2]" 1
15 1 3 ILE HG13 1 64 GLN QG 3.900 . 4.500 3.683 1.938 4.727 0.227 11 0 "[ . 1 . 2]" 1
16 1 3 ILE MG 1 62 GLN QG 3.900 . 4.500 3.482 1.942 4.706 0.206 16 0 "[ . 1 . 2]" 1
17 1 6 LEU H 1 60 ILE MG 3.900 . 4.500 4.071 2.864 4.693 0.193 20 0 "[ . 1 . 2]" 1
18 1 6 LEU QB 1 41 PRO QD 5.200 . 6.000 3.844 2.073 5.506 . 0 0 "[ . 1 . 2]" 1
19 1 6 LEU MD1 1 9 ILE HG12 4.900 . 5.500 5.304 3.834 5.642 0.142 14 0 "[ . 1 . 2]" 1
20 1 6 LEU MD1 1 57 LEU HA 3.900 . 4.500 4.575 4.301 4.835 0.335 5 0 "[ . 1 . 2]" 1
21 1 6 LEU MD1 1 57 LEU MD1 3.900 . 4.500 3.469 1.890 4.608 0.110 12 0 "[ . 1 . 2]" 1
22 1 6 LEU MD1 1 57 LEU MD2 3.900 . 4.500 2.921 1.961 4.713 0.213 18 0 "[ . 1 . 2]" 1
23 1 6 LEU MD1 1 60 ILE MG 3.900 . 4.500 3.331 2.331 4.043 . 0 0 "[ . 1 . 2]" 1
24 1 6 LEU MD2 1 8 LEU H 4.900 . 5.500 5.471 5.112 5.644 0.144 9 0 "[ . 1 . 2]" 1
25 1 6 LEU MD2 1 9 ILE H 3.900 . 4.500 4.264 4.012 4.487 . 0 0 "[ . 1 . 2]" 1
26 1 6 LEU MD2 1 9 ILE HA 4.900 . 5.500 5.176 4.577 5.790 0.290 8 0 "[ . 1 . 2]" 1
27 1 6 LEU MD2 1 9 ILE HB 3.900 . 4.500 3.006 2.138 4.500 . 0 0 "[ . 1 . 2]" 1
28 1 6 LEU MD2 1 9 ILE MD 3.900 . 4.500 3.431 1.809 4.076 0.191 8 0 "[ . 1 . 2]" 1
29 1 6 LEU MD2 1 41 PRO QD 5.200 . 6.000 5.471 4.194 6.278 0.278 5 0 "[ . 1 . 2]" 1
30 1 6 LEU MD2 1 55 THR MG 3.900 . 4.500 4.222 2.151 4.676 0.176 13 0 "[ . 1 . 2]" 1
31 1 6 LEU MD2 1 57 LEU HA 3.900 . 4.500 3.612 2.833 4.600 0.100 6 0 "[ . 1 . 2]" 1
32 1 6 LEU MD2 1 57 LEU MD1 3.900 . 4.500 3.693 1.952 4.614 0.114 19 0 "[ . 1 . 2]" 1
33 1 6 LEU MD2 1 57 LEU MD2 3.900 . 4.500 2.717 1.849 4.496 0.151 20 0 "[ . 1 . 2]" 1
34 1 6 LEU MD2 1 60 ILE MD 3.900 . 4.500 2.410 1.780 3.331 0.220 6 0 "[ . 1 . 2]" 1
35 1 6 LEU MD2 1 60 ILE MG 2.700 . 3.500 2.133 1.807 3.016 0.093 7 0 "[ . 1 . 2]" 1
36 1 7 LYS HD3 1 8 LEU MD2 3.900 . 4.500 4.070 2.179 4.808 0.308 13 0 "[ . 1 . 2]" 1
37 1 7 LYS HE2 1 7 LYS HG2 3.900 . 4.500 3.230 2.479 4.083 . 0 0 "[ . 1 . 2]" 1
38 1 7 LYS HE2 1 7 LYS HG3 2.700 . 3.500 2.958 2.382 3.635 0.135 13 0 "[ . 1 . 2]" 1
39 1 7 LYS HE3 1 7 LYS HG3 3.900 . 4.500 3.287 2.308 4.242 . 0 0 "[ . 1 . 2]" 1
40 1 7 LYS HE3 1 8 LEU MD2 3.900 . 4.500 3.918 2.656 4.634 0.134 14 0 "[ . 1 . 2]" 1
41 1 7 LYS HG2 1 8 LEU HG 3.900 . 4.500 3.419 2.193 4.607 0.107 19 0 "[ . 1 . 2]" 1
42 1 7 LYS HG3 1 8 LEU MD2 3.900 . 4.500 3.361 1.909 4.541 0.091 19 0 "[ . 1 . 2]" 1
43 1 7 LYS HG3 1 8 LEU HG 3.900 . 4.500 3.502 2.111 4.906 0.406 17 0 "[ . 1 . 2]" 1
44 1 8 LEU H 1 8 LEU MD1 3.900 . 4.500 3.571 3.107 4.072 . 0 0 "[ . 1 . 2]" 1
45 1 8 LEU H 1 8 LEU MD2 4.900 . 5.500 3.272 1.858 3.596 0.042 10 0 "[ . 1 . 2]" 1
46 1 8 LEU HA 1 8 LEU MD2 3.900 . 4.500 2.109 1.987 3.197 0.013 19 0 "[ . 1 . 2]" 1
47 1 8 LEU MD1 1 9 ILE MD 4.900 . 5.500 4.996 4.343 5.790 0.290 8 0 "[ . 1 . 2]" 1
48 1 9 ILE HA 1 9 ILE MG 3.900 . 4.500 2.348 2.241 2.493 . 0 0 "[ . 1 . 2]" 1
49 1 9 ILE HA 1 12 LYS HE2 3.900 . 4.500 3.209 2.103 4.610 0.110 6 0 "[ . 1 . 2]" 1
50 1 9 ILE HB 1 12 LYS HE3 4.900 . 5.500 5.124 2.687 5.687 0.187 13 0 "[ . 1 . 2]" 1
51 1 9 ILE HB 1 55 THR MG 3.900 . 4.500 4.148 2.209 4.691 0.191 10 0 "[ . 1 . 2]" 1
52 1 9 ILE MD 1 9 ILE MG 3.900 . 4.500 1.929 1.838 2.001 0.162 9 0 "[ . 1 . 2]" 1
53 1 9 ILE MD 1 12 LYS HE3 3.900 . 4.500 2.847 2.013 4.645 0.145 20 0 "[ . 1 . 2]" 1
54 1 9 ILE MD 1 55 THR MG 3.900 . 4.500 2.423 1.881 3.865 0.119 19 0 "[ . 1 . 2]" 1
55 1 9 ILE MD 1 60 ILE MD 3.900 . 4.500 3.413 1.908 4.783 0.283 11 0 "[ . 1 . 2]" 1
56 1 9 ILE HG13 1 55 THR HB 3.900 . 4.500 4.041 3.371 4.667 0.167 3 0 "[ . 1 . 2]" 1
57 1 9 ILE HG13 1 60 ILE MG 3.900 . 4.500 3.272 1.940 4.697 0.197 20 0 "[ . 1 . 2]" 1
58 1 9 ILE MG 1 12 LYS HE2 3.900 . 4.500 3.657 2.092 4.631 0.131 4 0 "[ . 1 . 2]" 1
59 1 9 ILE MG 1 12 LYS HE3 3.900 . 4.500 3.031 2.394 3.683 . 0 0 "[ . 1 . 2]" 1
60 1 10 ARG HA 1 10 ARG QD 4.900 . 5.500 3.775 1.973 4.506 . 0 0 "[ . 1 . 2]" 1
61 1 10 ARG QD 1 15 ILE MD 2.700 . 3.500 3.128 1.924 3.706 0.206 5 0 "[ . 1 . 2]" 1
62 1 10 ARG HD2 1 15 ILE MD 3.900 . 4.500 3.526 2.484 4.458 . 0 0 "[ . 1 . 2]" 1
63 1 10 ARG HD3 1 15 ILE MD 3.900 . 4.500 3.741 2.004 4.739 0.239 4 0 "[ . 1 . 2]" 1
64 1 12 LYS H 1 12 LYS HE3 3.900 . 4.500 4.420 3.888 4.705 0.205 20 0 "[ . 1 . 2]" 1
65 1 12 LYS HA 1 12 LYS HG2 3.900 . 4.500 2.613 2.276 3.126 . 0 0 "[ . 1 . 2]" 1
66 1 12 LYS HB2 1 12 LYS HE3 3.900 . 4.500 2.604 2.031 3.876 . 0 0 "[ . 1 . 2]" 1
67 1 12 LYS HB3 1 12 LYS HE3 2.700 . 3.500 2.563 2.054 3.131 . 0 0 "[ . 1 . 2]" 1
68 1 12 LYS HE3 1 12 LYS HG2 3.900 . 4.500 3.301 2.372 3.854 . 0 0 "[ . 1 . 2]" 1
69 1 13 LYS H 1 53 LEU QD 3.900 . 4.500 4.197 3.460 4.881 0.381 20 0 "[ . 1 . 2]" 1
70 1 13 LYS HA 1 53 LEU QD 4.900 . 5.500 4.634 4.001 5.400 . 0 0 "[ . 1 . 2]" 1
71 1 13 LYS HB2 1 13 LYS HE3 4.900 . 5.500 4.439 3.490 5.463 . 0 0 "[ . 1 . 2]" 1
72 1 13 LYS HB2 1 53 LEU MD1 3.900 . 4.500 3.448 2.148 4.592 0.092 1 0 "[ . 1 . 2]" 1
73 1 13 LYS HB2 1 53 LEU QD 2.700 . 3.500 2.781 1.924 3.525 0.025 17 0 "[ . 1 . 2]" 1
74 1 13 LYS HB2 1 53 LEU MD2 3.900 . 4.500 3.430 1.928 4.638 0.138 11 0 "[ . 1 . 2]" 1
75 1 13 LYS HB3 1 13 LYS HE3 3.900 . 4.500 3.811 2.029 4.691 0.191 6 0 "[ . 1 . 2]" 1
76 1 13 LYS HB3 1 53 LEU QD 3.900 . 4.500 2.940 2.074 3.860 . 0 0 "[ . 1 . 2]" 1
77 1 13 LYS HD2 1 54 ASN HB3 4.900 . 5.500 4.731 3.664 5.723 0.223 10 0 "[ . 1 . 2]" 1
78 1 13 LYS HD3 1 54 ASN HB3 4.900 . 5.500 4.522 2.026 5.716 0.216 2 0 "[ . 1 . 2]" 1
79 1 13 LYS HD3 1 54 ASN HD21 4.900 . 5.500 5.231 3.450 5.687 0.187 1 0 "[ . 1 . 2]" 1
80 1 13 LYS HE3 1 53 LEU HA 3.900 . 4.500 3.492 2.043 4.589 0.089 5 0 "[ . 1 . 2]" 1
81 1 13 LYS HE3 1 53 LEU QD 3.900 . 4.500 3.281 1.992 4.299 0.008 6 0 "[ . 1 . 2]" 1
82 1 13 LYS HE3 1 54 ASN H 3.900 . 4.500 2.984 2.123 4.218 . 0 0 "[ . 1 . 2]" 1
83 1 13 LYS HE3 1 54 ASN HA 4.900 . 5.500 4.837 3.573 5.665 0.165 3 0 "[ . 1 . 2]" 1
84 1 13 LYS HG2 1 53 LEU QD 3.900 . 4.500 3.189 1.845 4.439 0.155 6 0 "[ . 1 . 2]" 1
85 1 13 LYS HG3 1 53 LEU MD1 3.900 . 4.500 3.159 2.242 4.513 0.013 12 0 "[ . 1 . 2]" 1
86 1 13 LYS HG3 1 53 LEU QD 2.700 . 3.500 2.540 1.969 3.682 0.182 17 0 "[ . 1 . 2]" 1
87 1 13 LYS HG3 1 53 LEU MD2 3.900 . 4.500 3.227 1.977 4.678 0.178 17 0 "[ . 1 . 2]" 1
88 1 14 LYS HA 1 15 ILE HG12 4.900 . 5.500 5.510 4.230 5.643 0.143 7 0 "[ . 1 . 2]" 1
89 1 14 LYS HA 1 15 ILE HG13 4.900 . 5.500 4.321 4.039 4.629 . 0 0 "[ . 1 . 2]" 1
90 1 15 ILE H 1 15 ILE MG 3.900 . 4.500 3.780 3.543 3.833 . 0 0 "[ . 1 . 2]" 1
91 1 15 ILE HA 1 15 ILE MD 3.900 . 4.500 3.846 3.791 4.118 . 0 0 "[ . 1 . 2]" 1
92 1 15 ILE HA 1 15 ILE MG 3.900 . 4.500 2.390 2.105 2.462 . 0 0 "[ . 1 . 2]" 1
93 1 15 ILE HB 1 15 ILE MD 3.900 . 4.500 2.242 2.151 2.355 . 0 0 "[ . 1 . 2]" 1
94 1 15 ILE MD 1 15 ILE MG 2.700 . 3.500 1.988 1.851 2.092 0.049 19 0 "[ . 1 . 2]" 1
95 1 15 ILE MD 1 53 LEU MD2 3.900 . 4.500 2.311 1.818 3.762 0.182 17 0 "[ . 1 . 2]" 1
96 1 15 ILE HG12 1 15 ILE MG 3.900 . 4.500 2.282 2.206 2.349 . 0 0 "[ . 1 . 2]" 1
97 1 15 ILE HG12 1 53 LEU QD 3.900 . 4.500 3.064 1.930 4.502 0.070 17 0 "[ . 1 . 2]" 1
98 1 15 ILE MG 1 16 SER H 3.900 . 4.500 2.917 2.689 3.705 . 0 0 "[ . 1 . 2]" 1
99 1 15 ILE MG 1 20 LEU H 3.900 . 4.500 2.386 2.070 2.928 . 0 0 "[ . 1 . 2]" 1
100 1 15 ILE MG 1 20 LEU HA 3.900 . 4.500 2.470 2.011 2.943 . 0 0 "[ . 1 . 2]" 1
101 1 15 ILE MG 1 20 LEU MD1 3.900 . 4.500 2.672 2.135 3.797 . 0 0 "[ . 1 . 2]" 1
102 1 15 ILE MG 1 21 ALA H 3.900 . 4.500 4.406 4.099 4.784 0.284 18 0 "[ . 1 . 2]" 1
103 1 15 ILE MG 1 21 ALA MB 5.200 . 6.000 5.521 5.298 5.959 . 0 0 "[ . 1 . 2]" 1
104 1 15 ILE MG 1 22 ALA MB 3.900 . 4.500 4.548 4.255 4.750 0.250 15 0 "[ . 1 . 2]" 1
105 1 17 GLN HA 1 17 GLN QE 3.900 . 4.500 3.945 2.548 4.815 0.315 11 0 "[ . 1 . 2]" 1
106 1 20 LEU HA 1 20 LEU MD1 3.900 . 4.500 2.138 1.959 3.548 0.041 3 0 "[ . 1 . 2]" 1
107 1 20 LEU MD1 1 53 LEU MD1 3.900 . 4.500 4.466 3.849 4.709 0.209 3 0 "[ . 1 . 2]" 1
108 1 21 ALA H 1 22 ALA MB 4.900 . 5.500 4.294 4.191 4.532 . 0 0 "[ . 1 . 2]" 1
109 1 21 ALA MB 1 24 LEU MD1 3.900 . 4.500 4.405 3.211 4.879 0.379 14 0 "[ . 1 . 2]" 1
110 1 22 ALA HA 1 23 LEU HG 4.900 . 5.500 5.414 5.313 5.541 0.041 15 0 "[ . 1 . 2]" 1
111 1 22 ALA MB 1 23 LEU MD1 3.900 . 4.500 4.403 4.187 4.628 0.128 8 0 "[ . 1 . 2]" 1
112 1 22 ALA MB 1 23 LEU MD2 3.900 . 4.500 3.728 3.248 4.242 . 0 0 "[ . 1 . 2]" 1
113 1 22 ALA MB 1 23 LEU HG 3.900 . 4.500 3.216 2.997 3.452 . 0 0 "[ . 1 . 2]" 1
114 1 24 LEU MD1 1 28 ARG HD2 3.900 . 4.500 3.551 2.018 4.680 0.180 13 0 "[ . 1 . 2]" 1
115 1 24 LEU MD1 1 28 ARG HG3 3.900 . 4.500 3.994 2.178 4.641 0.141 11 0 "[ . 1 . 2]" 1
116 1 24 LEU MD1 1 49 ILE MD 3.900 . 4.500 3.994 2.669 4.816 0.316 17 0 "[ . 1 . 2]" 1
117 1 24 LEU MD2 1 28 ARG HD2 3.900 . 4.500 3.233 2.023 4.574 0.074 14 0 "[ . 1 . 2]" 1
118 1 24 LEU MD2 1 28 ARG HG2 3.900 . 4.500 2.904 1.922 4.544 0.078 16 0 "[ . 1 . 2]" 1
119 1 24 LEU MD2 1 28 ARG HG3 3.900 . 4.500 3.435 1.938 4.633 0.133 14 0 "[ . 1 . 2]" 1
120 1 24 LEU MD2 1 49 ILE MD 3.900 . 4.500 4.125 2.872 4.960 0.460 15 0 "[ . 1 . 2]" 1
121 1 24 LEU HG 1 28 ARG HB3 4.900 . 5.500 5.257 3.814 5.897 0.397 16 0 "[ . 1 . 2]" 1
122 1 25 GLU HA 1 25 GLU QG 2.700 . 3.500 2.574 2.212 3.334 . 0 0 "[ . 1 . 2]" 1
123 1 26 VAL HA 1 26 VAL MG2 3.900 . 4.500 3.059 2.260 3.236 . 0 0 "[ . 1 . 2]" 1
124 1 27 SER QB 1 28 ARG H 3.900 . 4.500 3.307 3.036 3.843 . 0 0 "[ . 1 . 2]" 1
125 1 27 SER HB2 1 28 ARG H 4.900 . 5.500 4.119 3.804 4.316 . 0 0 "[ . 1 . 2]" 1
126 1 27 SER HB3 1 28 ARG H 4.900 . 5.500 3.496 3.149 4.311 . 0 0 "[ . 1 . 2]" 1
127 1 31 ILE HA 1 31 ILE HG13 3.900 . 4.500 2.684 2.134 3.775 . 0 0 "[ . 1 . 2]" 1
128 1 31 ILE HA 1 31 ILE MG 3.900 . 4.500 2.880 2.314 3.230 . 0 0 "[ . 1 . 2]" 1
129 1 31 ILE MD 1 31 ILE MG 3.900 . 4.500 2.122 1.848 3.238 0.152 10 0 "[ . 1 . 2]" 1
130 1 31 ILE MD 1 45 LEU MD2 3.900 . 4.500 3.414 2.125 4.549 0.049 18 0 "[ . 1 . 2]" 1
131 1 31 ILE HG12 1 31 ILE MG 3.900 . 4.500 2.404 1.952 3.195 0.048 8 0 "[ . 1 . 2]" 1
132 1 31 ILE HG12 1 34 ILE MD 3.900 . 4.500 3.328 2.312 4.856 0.356 15 0 "[ . 1 . 2]" 1
133 1 31 ILE HG13 1 31 ILE MG 3.900 . 4.500 3.004 2.293 3.202 . 0 0 "[ . 1 . 2]" 1
134 1 31 ILE HG13 1 34 ILE MD 3.900 . 4.500 4.217 2.689 4.857 0.357 19 0 "[ . 1 . 2]" 1
135 1 31 ILE MG 1 34 ILE H 3.900 . 4.500 4.334 3.176 4.772 0.272 11 0 "[ . 1 . 2]" 1
136 1 31 ILE MG 1 34 ILE MD 2.700 . 3.500 2.951 1.830 3.626 0.126 9 0 "[ . 1 . 2]" 1
137 1 31 ILE MG 1 34 ILE MG 3.900 . 4.500 3.704 1.873 4.741 0.241 3 0 "[ . 1 . 2]" 1
138 1 31 ILE MG 1 45 LEU MD1 3.900 . 4.500 4.048 2.007 4.723 0.223 18 0 "[ . 1 . 2]" 1
139 1 34 ILE HA 1 38 LYS HD2 3.900 . 4.500 4.098 3.493 4.647 0.147 17 0 "[ . 1 . 2]" 1
140 1 34 ILE HB 1 38 LYS HD2 3.900 . 4.500 2.761 2.108 3.398 . 0 0 "[ . 1 . 2]" 1
141 1 34 ILE HB 1 38 LYS HD3 3.900 . 4.500 3.910 1.946 4.748 0.248 8 0 "[ . 1 . 2]" 1
142 1 34 ILE HB 1 38 LYS HG2 4.900 . 5.500 5.086 3.758 5.655 0.155 9 0 "[ . 1 . 2]" 1
143 1 34 ILE HB 1 38 LYS HG3 3.900 . 4.500 4.279 2.439 4.878 0.378 17 0 "[ . 1 . 2]" 1
144 1 34 ILE MD 1 38 LYS HD2 3.900 . 4.500 3.833 3.110 4.745 0.245 11 0 "[ . 1 . 2]" 1
145 1 34 ILE MD 1 38 LYS HE3 3.900 . 4.500 3.720 2.599 4.626 0.126 20 0 "[ . 1 . 2]" 1
146 1 36 LYS HA 1 36 LYS HD2 4.900 . 5.500 4.003 2.057 5.359 . 0 0 "[ . 1 . 2]" 1
147 1 36 LYS HA 1 36 LYS QD 4.900 . 5.500 3.297 1.877 4.316 0.023 2 0 "[ . 1 . 2]" 1
148 1 36 LYS HA 1 36 LYS HD3 4.900 . 5.500 3.635 1.892 4.961 0.008 2 0 "[ . 1 . 2]" 1
149 1 38 LYS H 1 38 LYS HD3 3.900 . 4.500 4.054 3.369 4.670 0.170 4 0 "[ . 1 . 2]" 1
150 1 38 LYS HA 1 38 LYS HD3 4.900 . 5.500 3.704 2.009 5.450 . 0 0 "[ . 1 . 2]" 1
151 1 38 LYS HE2 1 38 LYS HG2 3.900 . 4.500 2.958 2.220 3.826 . 0 0 "[ . 1 . 2]" 1
152 1 43 LEU MD1 1 60 ILE MG 3.900 . 4.500 4.305 2.758 4.777 0.277 8 0 "[ . 1 . 2]" 1
153 1 45 LEU HA 1 45 LEU MD2 3.900 . 4.500 2.662 1.972 3.821 0.028 2 0 "[ . 1 . 2]" 1
154 1 47 LEU HA 1 48 LYS HA 4.900 . 5.500 4.758 4.624 4.896 . 0 0 "[ . 1 . 2]" 1
155 1 47 LEU QD 1 50 ALA MB 3.900 . 4.500 2.717 2.194 3.355 . 0 0 "[ . 1 . 2]" 1
156 1 47 LEU MD1 1 50 ALA MB 4.900 . 5.500 4.311 2.330 5.257 . 0 0 "[ . 1 . 2]" 1
157 1 47 LEU MD2 1 50 ALA MB 4.900 . 5.500 3.009 2.402 4.731 . 0 0 "[ . 1 . 2]" 1
158 1 47 LEU MD2 1 57 LEU MD1 3.900 . 4.500 2.696 1.907 4.535 0.093 2 0 "[ . 1 . 2]" 1
159 1 49 ILE MD 1 53 LEU MD2 3.900 . 4.500 4.249 2.798 4.797 0.297 16 0 "[ . 1 . 2]" 1
160 1 51 TYR HA 1 51 TYR HD1 3.900 . 4.500 2.619 1.988 3.966 0.012 15 0 "[ . 1 . 2]" 1
161 1 51 TYR HA 1 51 TYR HD2 4.900 . 5.500 4.177 2.955 4.688 . 0 0 "[ . 1 . 2]" 1
162 1 53 LEU HA 1 54 ASN HA 4.900 . 5.500 4.435 4.304 4.610 . 0 0 "[ . 1 . 2]" 1
163 1 53 LEU HA 1 54 ASN HB3 4.900 . 5.500 4.799 4.337 5.635 0.135 7 0 "[ . 1 . 2]" 1
164 1 54 ASN H 1 54 ASN HB2 3.900 . 4.500 2.784 2.199 3.706 . 0 0 "[ . 1 . 2]" 1
165 1 54 ASN HB2 1 55 THR H 4.900 . 5.500 4.453 3.989 4.622 . 0 0 "[ . 1 . 2]" 1
166 1 55 THR HA 1 56 PRO HA 3.900 . 4.500 4.503 4.390 4.552 0.052 2 0 "[ . 1 . 2]" 1
167 1 55 THR HB 1 60 ILE MG 4.900 . 5.500 4.556 2.148 5.683 0.183 15 0 "[ . 1 . 2]" 1
168 1 57 LEU MD1 1 60 ILE MG 3.900 . 4.500 3.863 2.098 4.740 0.240 10 0 "[ . 1 . 2]" 1
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