NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
557683 |
2lyr   |
17897 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lyr
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 249
_Distance_constraint_stats_list.Viol_count 714
_Distance_constraint_stats_list.Viol_total 1259.743
_Distance_constraint_stats_list.Viol_max 0.416
_Distance_constraint_stats_list.Viol_rms 0.0409
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0126
_Distance_constraint_stats_list.Viol_average_violations_only 0.0882
_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 1 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 ILE 0.452 0.115 15 0 "[ . 1 . 2]"
1 3 ILE 1.622 0.227 10 0 "[ . 1 . 2]"
1 5 ASN 0.626 0.157 5 0 "[ . 1 . 2]"
1 6 LEU 4.033 0.210 13 0 "[ . 1 . 2]"
1 7 LYS 4.892 0.291 11 0 "[ . 1 . 2]"
1 8 LEU 3.335 0.257 10 0 "[ . 1 . 2]"
1 9 ILE 2.095 0.189 13 0 "[ . 1 . 2]"
1 10 ARG 3.043 0.284 9 0 "[ . 1 . 2]"
1 11 GLU 2.527 0.254 11 0 "[ . 1 . 2]"
1 12 LYS 8.814 0.299 19 0 "[ . 1 . 2]"
1 13 LYS 8.316 0.296 2 0 "[ . 1 . 2]"
1 14 LYS 2.081 0.288 16 0 "[ . 1 . 2]"
1 15 ILE 8.954 0.284 9 0 "[ . 1 . 2]"
1 16 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 GLU 0.126 0.068 7 0 "[ . 1 . 2]"
1 20 LEU 0.779 0.133 12 0 "[ . 1 . 2]"
1 21 ALA 1.564 0.195 13 0 "[ . 1 . 2]"
1 22 ALA 0.225 0.146 6 0 "[ . 1 . 2]"
1 23 LEU 1.006 0.158 17 0 "[ . 1 . 2]"
1 24 LEU 6.597 0.248 4 0 "[ . 1 . 2]"
1 25 GLU 0.004 0.004 5 0 "[ . 1 . 2]"
1 26 VAL 1.026 0.255 7 0 "[ . 1 . 2]"
1 28 ARG 4.641 0.248 4 0 "[ . 1 . 2]"
1 29 GLN 0.225 0.146 6 0 "[ . 1 . 2]"
1 30 THR 0.050 0.050 3 0 "[ . 1 . 2]"
1 31 ILE 2.245 0.294 8 0 "[ . 1 . 2]"
1 32 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 ILE 3.897 0.255 8 0 "[ . 1 . 2]"
1 35 GLU 1.360 0.294 8 0 "[ . 1 . 2]"
1 36 LYS 1.613 0.290 9 0 "[ . 1 . 2]"
1 37 ASN 2.869 0.290 9 0 "[ . 1 . 2]"
1 38 LYS 5.150 0.416 10 0 "[ . 1 . 2]"
1 39 TYR 2.137 0.416 10 0 "[ . 1 . 2]"
1 41 PRO 0.315 0.098 8 0 "[ . 1 . 2]"
1 43 LEU 1.740 0.199 18 0 "[ . 1 . 2]"
1 45 LEU 1.865 0.255 7 0 "[ . 1 . 2]"
1 46 ALA 0.412 0.095 2 0 "[ . 1 . 2]"
1 47 LEU 1.640 0.266 19 0 "[ . 1 . 2]"
1 49 ILE 2.270 0.203 9 0 "[ . 1 . 2]"
1 50 ALA 2.291 0.266 19 0 "[ . 1 . 2]"
1 53 LEU 6.242 0.265 1 0 "[ . 1 . 2]"
1 54 ASN 2.853 0.296 2 0 "[ . 1 . 2]"
1 55 THR 3.332 0.264 4 0 "[ . 1 . 2]"
1 57 LEU 3.022 0.232 7 0 "[ . 1 . 2]"
1 60 ILE 0.401 0.073 11 0 "[ . 1 . 2]"
1 64 GLN 1.723 0.227 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 1 MET HA 1 1 MET QG 3.900 . 4.500 2.626 2.148 3.423 . 0 0 "[ . 1 . 2]" 1
2 1 2 ILE HB 1 2 ILE MD 3.900 . 4.500 2.495 2.232 3.234 . 0 0 "[ . 1 . 2]" 1
3 1 2 ILE MD 1 2 ILE MG 2.700 . 3.500 1.933 1.785 2.115 0.115 15 0 "[ . 1 . 2]" 1
4 1 3 ILE MD 1 64 GLN HG2 2.700 . 3.500 2.707 1.866 3.574 0.074 15 0 "[ . 1 . 2]" 1
5 1 3 ILE HG12 1 3 ILE MG 3.900 . 4.500 2.680 2.133 3.211 . 0 0 "[ . 1 . 2]" 1
6 1 3 ILE HG12 1 64 GLN HG2 3.900 . 4.500 3.611 1.997 4.598 0.098 11 0 "[ . 1 . 2]" 1
7 1 3 ILE HG13 1 3 ILE MG 3.900 . 4.500 2.891 2.271 3.200 . 0 0 "[ . 1 . 2]" 1
8 1 3 ILE HG13 1 64 GLN HG2 3.900 . 4.500 3.457 1.993 4.727 0.227 10 0 "[ . 1 . 2]" 1
9 1 3 ILE MG 1 64 GLN HB2 3.900 . 4.500 3.863 2.580 4.664 0.164 1 0 "[ . 1 . 2]" 1
10 1 3 ILE MG 1 64 GLN QB 3.900 . 4.500 2.999 1.962 4.068 0.038 16 0 "[ . 1 . 2]" 1
11 1 3 ILE MG 1 64 GLN HB3 3.900 . 4.500 3.291 1.979 4.693 0.193 19 0 "[ . 1 . 2]" 1
12 1 3 ILE MG 1 64 GLN HG2 3.900 . 4.500 2.927 1.992 4.527 0.027 2 0 "[ . 1 . 2]" 1
13 1 5 ASN QD 1 8 LEU MD1 3.900 . 4.500 2.734 1.897 3.995 0.103 4 0 "[ . 1 . 2]" 1
14 1 5 ASN QD 1 8 LEU HG 3.900 . 4.500 3.639 1.971 4.657 0.157 5 0 "[ . 1 . 2]" 1
15 1 6 LEU HA 1 60 ILE MD 3.900 . 4.500 3.124 2.250 4.071 . 0 0 "[ . 1 . 2]" 1
16 1 6 LEU MD1 1 7 LYS H 3.900 . 4.500 3.161 2.824 3.648 . 0 0 "[ . 1 . 2]" 1
17 1 6 LEU MD1 1 7 LYS HB2 4.900 . 5.500 4.487 3.925 5.282 . 0 0 "[ . 1 . 2]" 1
18 1 6 LEU MD1 1 7 LYS HB3 4.900 . 5.500 4.098 3.566 4.832 . 0 0 "[ . 1 . 2]" 1
19 1 6 LEU MD1 1 9 ILE HB 3.900 . 4.500 3.620 2.653 4.116 . 0 0 "[ . 1 . 2]" 1
20 1 6 LEU MD1 1 10 ARG H 3.900 . 4.500 3.747 2.953 4.624 0.124 13 0 "[ . 1 . 2]" 1
21 1 6 LEU MD1 1 10 ARG HG2 4.900 . 5.500 3.527 2.030 5.125 . 0 0 "[ . 1 . 2]" 1
22 1 6 LEU MD1 1 10 ARG HG3 3.900 . 4.500 2.922 2.061 4.530 0.030 17 0 "[ . 1 . 2]" 1
23 1 6 LEU MD1 1 20 LEU MD2 3.900 . 4.500 3.558 2.320 4.631 0.131 6 0 "[ . 1 . 2]" 1
24 1 6 LEU MD1 1 41 PRO HB3 4.900 . 5.500 3.621 2.440 4.729 . 0 0 "[ . 1 . 2]" 1
25 1 6 LEU MD1 1 41 PRO HG2 4.900 . 5.500 2.531 1.952 3.636 . 0 0 "[ . 1 . 2]" 1
26 1 6 LEU MD1 1 41 PRO HG3 3.900 . 4.500 3.762 3.117 4.598 0.098 8 0 "[ . 1 . 2]" 1
27 1 6 LEU MD1 1 43 LEU MD2 4.900 . 5.500 4.967 3.145 5.699 0.199 18 0 "[ . 1 . 2]" 1
28 1 6 LEU MD1 1 46 ALA MB 3.900 . 4.500 3.311 2.405 4.185 . 0 0 "[ . 1 . 2]" 1
29 1 6 LEU MD1 1 53 LEU MD1 3.900 . 4.500 3.174 2.024 4.500 . 0 0 "[ . 1 . 2]" 1
30 1 6 LEU MD1 1 53 LEU QD 3.900 . 4.500 2.769 1.957 4.071 0.043 8 0 "[ . 1 . 2]" 1
31 1 6 LEU MD1 1 53 LEU MD2 3.900 . 4.500 3.573 2.390 4.658 0.158 19 0 "[ . 1 . 2]" 1
32 1 6 LEU MD1 1 57 LEU MD2 3.900 . 4.500 3.953 3.398 4.567 0.067 12 0 "[ . 1 . 2]" 1
33 1 6 LEU MD1 1 60 ILE MD 4.900 . 5.500 4.178 3.469 4.834 . 0 0 "[ . 1 . 2]" 1
34 1 6 LEU MD1 1 60 ILE MG 4.900 . 5.500 4.950 4.060 5.563 0.063 5 0 "[ . 1 . 2]" 1
35 1 6 LEU MD2 1 9 ILE HB 3.900 . 4.500 2.330 1.970 4.584 0.084 8 0 "[ . 1 . 2]" 1
36 1 6 LEU MD2 1 10 ARG QD 3.900 . 4.500 4.111 1.985 4.710 0.210 13 0 "[ . 1 . 2]" 1
37 1 6 LEU MD2 1 53 LEU QD 3.900 . 4.500 2.597 1.879 3.776 0.121 16 0 "[ . 1 . 2]" 1
38 1 6 LEU MD2 1 55 THR MG 3.900 . 4.500 4.060 2.102 4.630 0.130 8 0 "[ . 1 . 2]" 1
39 1 6 LEU MD2 1 57 LEU HA 3.900 . 4.500 4.117 3.358 4.670 0.170 15 0 "[ . 1 . 2]" 1
40 1 6 LEU MD2 1 57 LEU MD2 3.900 . 4.500 2.627 1.948 3.495 0.052 19 0 "[ . 1 . 2]" 1
41 1 6 LEU MD2 1 60 ILE MD 3.900 . 4.500 2.420 1.927 3.826 0.073 11 0 "[ . 1 . 2]" 1
42 1 6 LEU MD2 1 60 ILE MG 3.900 . 4.500 3.138 1.981 4.483 0.019 6 0 "[ . 1 . 2]" 1
43 1 7 LYS H 1 7 LYS HE3 3.900 . 4.500 3.859 2.749 4.650 0.150 17 0 "[ . 1 . 2]" 1
44 1 7 LYS H 1 10 ARG QD 4.900 . 5.500 4.871 4.026 5.624 0.124 5 0 "[ . 1 . 2]" 1
45 1 7 LYS HA 1 7 LYS HE2 4.900 . 5.500 4.974 4.505 5.600 0.100 11 0 "[ . 1 . 2]" 1
46 1 7 LYS HA 1 7 LYS HE3 4.900 . 5.500 5.178 4.282 5.791 0.291 11 0 "[ . 1 . 2]" 1
47 1 7 LYS HB2 1 7 LYS HE2 3.900 . 4.500 3.407 2.522 4.542 0.042 15 0 "[ . 1 . 2]" 1
48 1 7 LYS HB2 1 7 LYS HE3 3.900 . 4.500 3.930 3.295 4.537 0.037 15 0 "[ . 1 . 2]" 1
49 1 7 LYS HB3 1 7 LYS HE2 2.700 . 3.500 2.557 1.909 3.588 0.088 1 0 "[ . 1 . 2]" 1
50 1 7 LYS HB3 1 8 LEU MD2 4.900 . 5.500 5.054 4.130 5.505 0.005 2 0 "[ . 1 . 2]" 1
51 1 7 LYS HD2 1 8 LEU H 4.900 . 5.500 4.639 4.114 5.627 0.127 17 0 "[ . 1 . 2]" 1
52 1 7 LYS HD2 1 8 LEU MD2 3.900 . 4.500 3.818 2.485 4.545 0.045 10 0 "[ . 1 . 2]" 1
53 1 7 LYS HD3 1 41 PRO HD3 4.900 . 5.500 4.302 2.589 5.520 0.020 7 0 "[ . 1 . 2]" 1
54 1 7 LYS HE2 1 7 LYS HG2 2.700 . 3.500 3.105 2.433 3.575 0.075 8 0 "[ . 1 . 2]" 1
55 1 7 LYS HE2 1 41 PRO HD2 3.900 . 4.500 3.940 2.494 4.528 0.028 19 0 "[ . 1 . 2]" 1
56 1 7 LYS HE2 1 41 PRO HD3 3.900 . 4.500 3.139 2.082 4.336 . 0 0 "[ . 1 . 2]" 1
57 1 7 LYS HE3 1 7 LYS HG3 3.900 . 4.500 3.460 2.698 3.713 . 0 0 "[ . 1 . 2]" 1
58 1 7 LYS HE3 1 8 LEU H 3.900 . 4.500 4.375 3.728 4.710 0.210 18 0 "[ . 1 . 2]" 1
59 1 7 LYS HE3 1 8 LEU MD2 4.900 . 5.500 4.732 3.416 5.676 0.176 3 0 "[ . 1 . 2]" 1
60 1 7 LYS HE3 1 41 PRO HD2 4.900 . 5.500 4.592 2.864 5.593 0.093 5 0 "[ . 1 . 2]" 1
61 1 7 LYS HG2 1 8 LEU MD2 3.900 . 4.500 3.615 2.108 4.614 0.114 15 0 "[ . 1 . 2]" 1
62 1 7 LYS HG3 1 8 LEU MD2 3.900 . 4.500 3.097 2.049 4.453 . 0 0 "[ . 1 . 2]" 1
63 1 7 LYS HG3 1 8 LEU HG 3.900 . 4.500 3.097 2.078 4.757 0.257 10 0 "[ . 1 . 2]" 1
64 1 8 LEU H 1 8 LEU MD2 3.900 . 4.500 3.352 1.913 3.636 0.087 13 0 "[ . 1 . 2]" 1
65 1 8 LEU HA 1 8 LEU MD2 3.900 . 4.500 2.095 1.994 2.944 0.006 3 0 "[ . 1 . 2]" 1
66 1 8 LEU HB2 1 8 LEU MD1 3.900 . 4.500 2.375 2.256 3.240 . 0 0 "[ . 1 . 2]" 1
67 1 8 LEU HB2 1 9 ILE H 3.900 . 4.500 2.765 2.602 3.157 . 0 0 "[ . 1 . 2]" 1
68 1 9 ILE H 1 9 ILE HG12 3.900 . 4.500 2.153 1.932 2.360 0.068 13 0 "[ . 1 . 2]" 1
69 1 9 ILE HA 1 9 ILE HG13 3.900 . 4.500 3.704 3.643 3.767 . 0 0 "[ . 1 . 2]" 1
70 1 9 ILE HA 1 12 LYS HE3 3.900 . 4.500 3.806 2.770 4.570 0.070 13 0 "[ . 1 . 2]" 1
71 1 9 ILE HA 1 12 LYS HG3 3.900 . 4.500 3.068 2.112 3.582 . 0 0 "[ . 1 . 2]" 1
72 1 9 ILE HB 1 10 ARG H 3.900 . 4.500 2.799 2.558 3.222 . 0 0 "[ . 1 . 2]" 1
73 1 9 ILE HB 1 55 THR MG 3.900 . 4.500 4.297 3.260 4.659 0.159 9 0 "[ . 1 . 2]" 1
74 1 9 ILE MD 1 12 LYS HD2 3.900 . 4.500 2.624 1.961 4.485 0.039 10 0 "[ . 1 . 2]" 1
75 1 9 ILE MD 1 12 LYS HE3 3.900 . 4.500 3.613 2.324 4.689 0.189 13 0 "[ . 1 . 2]" 1
76 1 9 ILE MD 1 12 LYS HG3 3.900 . 4.500 3.674 2.001 4.500 . 0 0 "[ . 1 . 2]" 1
77 1 9 ILE MD 1 55 THR MG 3.900 . 4.500 3.364 1.985 4.533 0.033 11 0 "[ . 1 . 2]" 1
78 1 9 ILE MG 1 10 ARG H 3.900 . 4.500 3.578 3.327 3.950 . 0 0 "[ . 1 . 2]" 1
79 1 9 ILE MG 1 12 LYS HD2 3.900 . 4.500 3.511 2.015 4.411 . 0 0 "[ . 1 . 2]" 1
80 1 9 ILE MG 1 12 LYS HD3 3.900 . 4.500 4.386 3.427 4.662 0.162 17 0 "[ . 1 . 2]" 1
81 1 9 ILE MG 1 55 THR HB 3.900 . 4.500 3.121 2.006 4.109 . 0 0 "[ . 1 . 2]" 1
82 1 9 ILE MG 1 55 THR MG 3.900 . 4.500 2.155 1.972 2.597 0.028 14 0 "[ . 1 . 2]" 1
83 1 10 ARG QD 1 53 LEU QD 3.900 . 4.500 3.388 2.045 4.229 . 0 0 "[ . 1 . 2]" 1
84 1 10 ARG HG2 1 15 ILE HG13 3.900 . 4.500 3.258 2.530 4.660 0.160 11 0 "[ . 1 . 2]" 1
85 1 10 ARG HG3 1 15 ILE HG13 3.900 . 4.500 4.133 2.069 4.784 0.284 9 0 "[ . 1 . 2]" 1
86 1 10 ARG HG3 1 53 LEU MD1 3.900 . 4.500 3.355 2.316 4.497 . 0 0 "[ . 1 . 2]" 1
87 1 10 ARG HG3 1 53 LEU QD 2.700 . 3.500 2.790 2.044 3.686 0.186 10 0 "[ . 1 . 2]" 1
88 1 10 ARG HG3 1 53 LEU MD2 3.900 . 4.500 3.216 2.112 4.617 0.117 20 0 "[ . 1 . 2]" 1
89 1 11 GLU HG3 1 12 LYS HD2 4.900 . 5.500 4.990 3.736 5.695 0.195 18 0 "[ . 1 . 2]" 1
90 1 11 GLU HG3 1 12 LYS HE2 4.900 . 5.500 4.869 3.019 5.702 0.202 1 0 "[ . 1 . 2]" 1
91 1 11 GLU HG3 1 12 LYS HE3 3.900 . 4.500 4.274 2.670 4.754 0.254 11 0 "[ . 1 . 2]" 1
92 1 12 LYS H 1 12 LYS HE3 4.900 . 5.500 4.273 2.482 5.223 . 0 0 "[ . 1 . 2]" 1
93 1 12 LYS HA 1 12 LYS HE2 3.900 . 4.500 4.453 3.255 4.799 0.299 19 0 "[ . 1 . 2]" 1
94 1 12 LYS HA 1 12 LYS HE3 4.900 . 5.500 4.883 2.723 5.692 0.192 11 0 "[ . 1 . 2]" 1
95 1 12 LYS HA 1 12 LYS HG2 3.900 . 4.500 2.628 2.239 3.579 . 0 0 "[ . 1 . 2]" 1
96 1 12 LYS HA 1 12 LYS HG3 3.900 . 4.500 3.183 2.751 4.113 . 0 0 "[ . 1 . 2]" 1
97 1 12 LYS HB3 1 12 LYS HE3 3.900 . 4.500 4.366 3.213 4.748 0.248 11 0 "[ . 1 . 2]" 1
98 1 12 LYS HE3 1 12 LYS HG2 2.700 . 3.500 2.975 2.376 3.568 0.068 11 0 "[ . 1 . 2]" 1
99 1 12 LYS HE3 1 12 LYS HG3 3.900 . 4.500 2.750 2.386 4.005 . 0 0 "[ . 1 . 2]" 1
100 1 13 LYS HA 1 13 LYS HD3 4.900 . 5.500 4.359 3.894 4.632 . 0 0 "[ . 1 . 2]" 1
101 1 13 LYS HA 1 15 ILE MD 4.900 . 5.500 5.054 4.813 5.339 . 0 0 "[ . 1 . 2]" 1
102 1 13 LYS HA 1 15 ILE HG12 3.900 . 4.500 4.601 4.442 4.755 0.255 13 0 "[ . 1 . 2]" 1
103 1 13 LYS HB2 1 13 LYS HE3 3.900 . 4.500 3.586 2.502 4.586 0.086 6 0 "[ . 1 . 2]" 1
104 1 13 LYS HB2 1 15 ILE MG 4.900 . 5.500 4.506 3.981 5.140 . 0 0 "[ . 1 . 2]" 1
105 1 13 LYS HB3 1 13 LYS HD2 3.900 . 4.500 3.191 2.819 3.577 . 0 0 "[ . 1 . 2]" 1
106 1 13 LYS HB3 1 14 LYS HD3 4.900 . 5.500 5.139 4.493 5.653 0.153 6 0 "[ . 1 . 2]" 1
107 1 13 LYS HB3 1 15 ILE MD 3.900 . 4.500 2.736 2.264 3.402 . 0 0 "[ . 1 . 2]" 1
108 1 13 LYS HB3 1 15 ILE HG12 3.900 . 4.500 2.142 1.923 2.342 0.077 6 0 "[ . 1 . 2]" 1
109 1 13 LYS HB3 1 15 ILE MG 3.900 . 4.500 3.107 2.388 3.839 . 0 0 "[ . 1 . 2]" 1
110 1 13 LYS HD2 1 55 THR HA 4.900 . 5.500 5.109 4.491 5.688 0.188 20 0 "[ . 1 . 2]" 1
111 1 13 LYS HD2 1 55 THR HB 3.900 . 4.500 4.331 3.613 4.764 0.264 4 0 "[ . 1 . 2]" 1
112 1 13 LYS HD2 1 55 THR MG 4.900 . 5.500 4.008 3.125 4.728 . 0 0 "[ . 1 . 2]" 1
113 1 13 LYS HD3 1 15 ILE MD 3.900 . 4.500 3.761 2.679 4.517 0.017 19 0 "[ . 1 . 2]" 1
114 1 13 LYS HD3 1 54 ASN HB2 2.700 . 3.500 3.397 2.135 3.796 0.296 2 0 "[ . 1 . 2]" 1
115 1 13 LYS HE2 1 54 ASN HB2 3.900 . 4.500 3.572 2.116 4.566 0.066 14 0 "[ . 1 . 2]" 1
116 1 13 LYS HE2 1 54 ASN HB3 3.900 . 4.500 2.945 1.998 4.597 0.097 12 0 "[ . 1 . 2]" 1
117 1 13 LYS HE3 1 54 ASN HB2 4.900 . 5.500 4.500 2.398 5.679 0.179 5 0 "[ . 1 . 2]" 1
118 1 13 LYS HG2 1 15 ILE MD 3.900 . 4.500 2.745 2.090 3.646 . 0 0 "[ . 1 . 2]" 1
119 1 13 LYS HG2 1 15 ILE MG 3.900 . 4.500 2.822 2.203 3.836 . 0 0 "[ . 1 . 2]" 1
120 1 13 LYS HG3 1 14 LYS HD3 3.900 . 4.500 4.121 2.894 4.618 0.118 12 0 "[ . 1 . 2]" 1
121 1 13 LYS HG3 1 14 LYS HG2 3.900 . 4.500 4.442 3.557 4.788 0.288 16 0 "[ . 1 . 2]" 1
122 1 13 LYS HG3 1 15 ILE MD 3.900 . 4.500 4.121 3.582 4.653 0.153 16 0 "[ . 1 . 2]" 1
123 1 13 LYS HG3 1 15 ILE MG 3.900 . 4.500 3.684 2.618 4.512 0.012 8 0 "[ . 1 . 2]" 1
124 1 14 LYS H 1 14 LYS HD3 3.900 . 4.500 3.340 2.083 4.330 . 0 0 "[ . 1 . 2]" 1
125 1 14 LYS H 1 14 LYS HG2 3.900 . 4.500 3.814 3.048 4.078 . 0 0 "[ . 1 . 2]" 1
126 1 14 LYS HE2 1 14 LYS HG2 3.900 . 4.500 3.257 2.426 4.189 . 0 0 "[ . 1 . 2]" 1
127 1 14 LYS HG2 1 15 ILE MG 3.900 . 4.500 3.039 2.428 3.731 . 0 0 "[ . 1 . 2]" 1
128 1 14 LYS HG3 1 15 ILE MG 3.900 . 4.500 4.334 3.734 4.698 0.198 14 0 "[ . 1 . 2]" 1
129 1 15 ILE HA 1 15 ILE MG 3.900 . 4.500 2.293 2.188 2.388 . 0 0 "[ . 1 . 2]" 1
130 1 15 ILE MD 1 15 ILE MG 2.700 . 3.500 1.986 1.866 2.105 0.034 9 0 "[ . 1 . 2]" 1
131 1 15 ILE MD 1 53 LEU H 3.900 . 4.500 4.086 3.409 4.631 0.131 19 0 "[ . 1 . 2]" 1
132 1 15 ILE MD 1 53 LEU HA 3.900 . 4.500 2.872 2.058 3.854 . 0 0 "[ . 1 . 2]" 1
133 1 15 ILE MD 1 53 LEU QD 3.900 . 4.500 1.887 1.756 1.982 0.244 19 0 "[ . 1 . 2]" 1
134 1 15 ILE HG12 1 53 LEU QD 4.900 . 5.500 3.155 2.371 4.253 . 0 0 "[ . 1 . 2]" 1
135 1 15 ILE HG13 1 15 ILE MG 3.900 . 4.500 3.199 3.181 3.229 . 0 0 "[ . 1 . 2]" 1
136 1 15 ILE HG13 1 53 LEU MD1 3.900 . 4.500 4.064 2.608 4.765 0.265 1 0 "[ . 1 . 2]" 1
137 1 15 ILE HG13 1 53 LEU QD 2.700 . 3.500 3.158 2.594 3.601 0.101 20 0 "[ . 1 . 2]" 1
138 1 15 ILE HG13 1 53 LEU MD2 3.900 . 4.500 3.599 2.633 4.602 0.102 13 0 "[ . 1 . 2]" 1
139 1 15 ILE MG 1 16 SER H 3.900 . 4.500 3.858 3.648 4.033 . 0 0 "[ . 1 . 2]" 1
140 1 15 ILE MG 1 53 LEU MD1 4.900 . 5.500 4.798 3.453 5.679 0.179 19 0 "[ . 1 . 2]" 1
141 1 15 ILE MG 1 53 LEU QD 3.900 . 4.500 3.711 3.123 4.339 . 0 0 "[ . 1 . 2]" 1
142 1 15 ILE MG 1 53 LEU MD2 4.900 . 5.500 4.165 3.162 5.482 . 0 0 "[ . 1 . 2]" 1
143 1 19 GLU H 1 19 GLU HG2 4.900 . 5.500 3.231 1.832 3.942 0.068 7 0 "[ . 1 . 2]" 1
144 1 20 LEU H 1 20 LEU MD2 3.900 . 4.500 3.783 3.152 4.281 . 0 0 "[ . 1 . 2]" 1
145 1 20 LEU MD1 1 53 LEU QD 3.900 . 4.500 2.972 2.004 4.549 0.049 4 0 "[ . 1 . 2]" 1
146 1 20 LEU MD2 1 49 ILE MG 3.900 . 4.500 2.705 1.867 4.007 0.133 12 0 "[ . 1 . 2]" 1
147 1 20 LEU MD2 1 53 LEU QD 3.900 . 4.500 2.404 1.933 4.024 0.067 15 0 "[ . 1 . 2]" 1
148 1 21 ALA MB 1 22 ALA H 3.900 . 4.500 2.644 2.536 2.878 . 0 0 "[ . 1 . 2]" 1
149 1 21 ALA MB 1 22 ALA HA 3.900 . 4.500 3.782 3.689 3.903 . 0 0 "[ . 1 . 2]" 1
150 1 21 ALA MB 1 24 LEU MD1 3.900 . 4.500 3.762 2.859 4.669 0.169 2 0 "[ . 1 . 2]" 1
151 1 21 ALA MB 1 24 LEU HG 3.900 . 4.500 4.483 4.058 4.622 0.122 13 0 "[ . 1 . 2]" 1
152 1 21 ALA MB 1 28 ARG HB2 3.900 . 4.500 3.942 2.848 4.695 0.195 13 0 "[ . 1 . 2]" 1
153 1 21 ALA MB 1 28 ARG HB3 3.900 . 4.500 3.310 2.524 4.652 0.152 3 0 "[ . 1 . 2]" 1
154 1 21 ALA MB 1 29 GLN H 3.900 . 4.500 3.223 2.552 4.057 . 0 0 "[ . 1 . 2]" 1
155 1 21 ALA MB 1 30 THR H 4.900 . 5.500 4.832 4.340 5.550 0.050 3 0 "[ . 1 . 2]" 1
156 1 22 ALA H 1 22 ALA MB 3.900 . 4.500 2.201 2.093 2.250 . 0 0 "[ . 1 . 2]" 1
157 1 22 ALA HA 1 29 GLN HG3 4.900 . 5.500 4.845 3.498 5.646 0.146 6 0 "[ . 1 . 2]" 1
158 1 22 ALA MB 1 23 LEU HA 3.900 . 4.500 3.851 3.749 3.952 . 0 0 "[ . 1 . 2]" 1
159 1 22 ALA MB 1 23 LEU MD2 3.900 . 4.500 3.886 3.628 4.084 . 0 0 "[ . 1 . 2]" 1
160 1 22 ALA MB 1 23 LEU HG 3.900 . 4.500 3.548 3.161 3.803 . 0 0 "[ . 1 . 2]" 1
161 1 23 LEU H 1 23 LEU HG 3.900 . 4.500 2.326 2.234 2.527 . 0 0 "[ . 1 . 2]" 1
162 1 23 LEU MD1 1 49 ILE MD 3.900 . 4.500 3.469 1.998 4.553 0.053 7 0 "[ . 1 . 2]" 1
163 1 23 LEU MD1 1 49 ILE MG 3.900 . 4.500 2.500 1.932 3.534 0.068 1 0 "[ . 1 . 2]" 1
164 1 23 LEU MD1 1 50 ALA H 4.900 . 5.500 5.281 4.508 5.658 0.158 17 0 "[ . 1 . 2]" 1
165 1 23 LEU MD2 1 49 ILE HA 4.900 . 5.500 4.602 3.429 5.543 0.043 14 0 "[ . 1 . 2]" 1
166 1 23 LEU MD2 1 49 ILE MG 4.900 . 5.500 4.574 3.911 5.553 0.053 2 0 "[ . 1 . 2]" 1
167 1 24 LEU MD1 1 28 ARG HB2 3.900 . 4.500 2.420 2.118 2.734 . 0 0 "[ . 1 . 2]" 1
168 1 24 LEU MD1 1 28 ARG HB3 3.900 . 4.500 2.448 1.920 3.659 0.080 11 0 "[ . 1 . 2]" 1
169 1 24 LEU MD1 1 28 ARG HD2 3.900 . 4.500 3.661 1.886 4.611 0.114 2 0 "[ . 1 . 2]" 1
170 1 24 LEU MD1 1 28 ARG HD3 3.900 . 4.500 3.380 2.058 4.450 . 0 0 "[ . 1 . 2]" 1
171 1 24 LEU MD1 1 28 ARG HG3 3.900 . 4.500 2.946 1.825 3.889 0.175 14 0 "[ . 1 . 2]" 1
172 1 24 LEU MD1 1 45 LEU MD1 3.900 . 4.500 2.900 1.851 3.949 0.149 1 0 "[ . 1 . 2]" 1
173 1 24 LEU MD1 1 45 LEU MD2 3.900 . 4.500 2.163 1.861 2.631 0.139 19 0 "[ . 1 . 2]" 1
174 1 24 LEU MD2 1 28 ARG HB2 4.900 . 5.500 4.656 3.867 5.209 . 0 0 "[ . 1 . 2]" 1
175 1 24 LEU MD2 1 45 LEU MD2 3.900 . 4.500 3.337 2.214 3.959 . 0 0 "[ . 1 . 2]" 1
176 1 24 LEU MD2 1 49 ILE MD 4.900 . 5.500 3.935 2.224 5.699 0.199 1 0 "[ . 1 . 2]" 1
177 1 24 LEU MD2 1 49 ILE MG 3.900 . 4.500 3.530 1.971 4.703 0.203 9 0 "[ . 1 . 2]" 1
178 1 24 LEU HG 1 28 ARG HB2 3.900 . 4.500 4.476 3.856 4.748 0.248 4 0 "[ . 1 . 2]" 1
179 1 24 LEU HG 1 28 ARG HB3 3.900 . 4.500 4.509 4.174 4.735 0.235 10 0 "[ . 1 . 2]" 1
180 1 24 LEU HG 1 28 ARG HG2 4.900 . 5.500 4.999 3.657 5.727 0.227 17 0 "[ . 1 . 2]" 1
181 1 25 GLU H 1 25 GLU QG 3.900 . 4.500 2.657 2.383 3.298 . 0 0 "[ . 1 . 2]" 1
182 1 25 GLU HA 1 25 GLU HG2 3.900 . 4.500 2.494 1.996 2.805 0.004 5 0 "[ . 1 . 2]" 1
183 1 25 GLU HA 1 25 GLU QG 2.700 . 3.500 2.393 1.973 2.734 . 0 0 "[ . 1 . 2]" 1
184 1 25 GLU HA 1 25 GLU HG3 3.900 . 4.500 3.118 2.856 3.781 . 0 0 "[ . 1 . 2]" 1
185 1 26 VAL MG2 1 28 ARG HB3 3.900 . 4.500 3.266 1.973 3.914 0.027 3 0 "[ . 1 . 2]" 1
186 1 26 VAL MG2 1 28 ARG HG2 3.900 . 4.500 3.224 1.898 4.547 0.102 7 0 "[ . 1 . 2]" 1
187 1 26 VAL MG2 1 28 ARG HG3 3.900 . 4.500 3.676 2.230 4.506 0.006 1 0 "[ . 1 . 2]" 1
188 1 26 VAL MG2 1 31 ILE MD 4.900 . 5.500 4.592 3.715 5.385 . 0 0 "[ . 1 . 2]" 1
189 1 26 VAL MG2 1 45 LEU MD2 3.900 . 4.500 4.075 2.390 4.755 0.255 7 0 "[ . 1 . 2]" 1
190 1 28 ARG H 1 28 ARG HB3 3.900 . 4.500 3.337 2.398 3.620 . 0 0 "[ . 1 . 2]" 1
191 1 28 ARG HB2 1 28 ARG HD3 3.900 . 4.500 3.086 2.409 4.266 . 0 0 "[ . 1 . 2]" 1
192 1 28 ARG HB3 1 45 LEU MD1 4.900 . 5.500 4.289 2.657 5.488 . 0 0 "[ . 1 . 2]" 1
193 1 29 GLN HB3 1 29 GLN QE 3.900 . 4.500 3.388 2.002 4.129 . 0 0 "[ . 1 . 2]" 1
194 1 29 GLN HE21 1 29 GLN HG2 3.900 . 4.500 2.802 2.234 3.616 . 0 0 "[ . 1 . 2]" 1
195 1 29 GLN HE22 1 29 GLN HG2 3.900 . 4.500 3.738 3.481 4.130 . 0 0 "[ . 1 . 2]" 1
196 1 31 ILE HB 1 31 ILE MD 3.900 . 4.500 2.297 2.191 2.430 . 0 0 "[ . 1 . 2]" 1
197 1 31 ILE MD 1 31 ILE MG 3.900 . 4.500 1.996 1.891 2.121 0.109 7 0 "[ . 1 . 2]" 1
198 1 31 ILE MD 1 35 GLU QG 3.900 . 4.500 3.546 2.357 4.794 0.294 8 0 "[ . 1 . 2]" 1
199 1 31 ILE MD 1 45 LEU MD2 3.900 . 4.500 4.028 2.809 4.624 0.124 15 0 "[ . 1 . 2]" 1
200 1 31 ILE HG12 1 31 ILE MG 3.900 . 4.500 2.240 2.098 2.387 . 0 0 "[ . 1 . 2]" 1
201 1 31 ILE HG13 1 31 ILE MG 3.900 . 4.500 3.188 3.173 3.206 . 0 0 "[ . 1 . 2]" 1
202 1 31 ILE MG 1 32 ASN H 3.900 . 4.500 3.925 3.301 4.220 . 0 0 "[ . 1 . 2]" 1
203 1 31 ILE MG 1 35 GLU QG 3.900 . 4.500 3.744 1.910 4.757 0.257 6 0 "[ . 1 . 2]" 1
204 1 34 ILE MD 1 34 ILE MG 3.900 . 4.500 2.014 1.809 3.234 0.191 15 0 "[ . 1 . 2]" 1
205 1 34 ILE MD 1 38 LYS QB 3.900 . 4.500 3.407 2.697 4.332 . 0 0 "[ . 1 . 2]" 1
206 1 34 ILE MD 1 38 LYS HD2 3.900 . 4.500 3.047 1.993 4.675 0.175 9 0 "[ . 1 . 2]" 1
207 1 34 ILE MD 1 38 LYS HD3 4.900 . 5.500 3.516 2.082 5.417 . 0 0 "[ . 1 . 2]" 1
208 1 34 ILE MD 1 38 LYS HG2 3.900 . 4.500 3.960 2.182 4.732 0.232 16 0 "[ . 1 . 2]" 1
209 1 34 ILE MD 1 39 TYR QD 4.900 . 5.500 4.464 3.394 5.650 0.150 19 0 "[ . 1 . 2]" 1
210 1 34 ILE MG 1 39 TYR QE 4.900 . 5.500 3.903 2.131 5.755 0.255 8 0 "[ . 1 . 2]" 1
211 1 36 LYS H 1 36 LYS QD 4.900 . 5.500 3.551 2.575 4.663 . 0 0 "[ . 1 . 2]" 1
212 1 36 LYS H 1 36 LYS QE 3.900 . 4.500 4.402 4.034 4.701 0.201 13 0 "[ . 1 . 2]" 1
213 1 36 LYS QD 1 37 ASN H 3.900 . 4.500 3.820 2.052 4.702 0.202 5 0 "[ . 1 . 2]" 1
214 1 36 LYS HG2 1 37 ASN H 3.900 . 4.500 3.351 1.980 4.790 0.290 9 0 "[ . 1 . 2]" 1
215 1 37 ASN H 1 37 ASN QB 3.900 . 4.500 2.287 2.193 2.476 . 0 0 "[ . 1 . 2]" 1
216 1 37 ASN QD 1 38 LYS HD2 3.900 . 4.500 4.470 3.197 4.730 0.230 2 0 "[ . 1 . 2]" 1
217 1 37 ASN QD 1 38 LYS QE 3.900 . 4.500 3.579 2.421 4.564 0.064 20 0 "[ . 1 . 2]" 1
218 1 38 LYS H 1 38 LYS QE 4.900 . 5.500 4.657 3.495 5.495 . 0 0 "[ . 1 . 2]" 1
219 1 38 LYS H 1 38 LYS HG2 3.900 . 4.500 3.550 2.188 4.397 . 0 0 "[ . 1 . 2]" 1
220 1 38 LYS HA 1 38 LYS HD3 3.900 . 4.500 3.783 2.042 4.592 0.092 19 0 "[ . 1 . 2]" 1
221 1 38 LYS QB 1 38 LYS HD3 3.900 . 4.500 2.606 2.209 3.306 . 0 0 "[ . 1 . 2]" 1
222 1 38 LYS QB 1 38 LYS QE 3.900 . 4.500 3.620 2.042 3.923 . 0 0 "[ . 1 . 2]" 1
223 1 38 LYS QB 1 39 TYR H 3.900 . 4.500 2.438 2.002 2.767 . 0 0 "[ . 1 . 2]" 1
224 1 38 LYS QB 1 39 TYR HA 4.900 . 5.500 3.994 3.782 4.129 . 0 0 "[ . 1 . 2]" 1
225 1 38 LYS QB 1 39 TYR HD1 3.900 . 4.500 3.670 2.073 4.826 0.326 10 0 "[ . 1 . 2]" 1
226 1 38 LYS QB 1 39 TYR HE1 3.900 . 4.500 3.766 2.511 4.916 0.416 10 0 "[ . 1 . 2]" 1
227 1 43 LEU H 1 43 LEU MD2 3.900 . 4.500 3.265 1.946 4.310 0.054 15 0 "[ . 1 . 2]" 1
228 1 43 LEU HA 1 43 LEU MD2 3.900 . 4.500 2.245 1.956 3.747 0.044 13 0 "[ . 1 . 2]" 1
229 1 43 LEU MD1 1 46 ALA MB 3.900 . 4.500 3.820 1.961 4.595 0.095 2 0 "[ . 1 . 2]" 1
230 1 43 LEU MD1 1 57 LEU MD1 3.900 . 4.500 3.739 2.042 4.647 0.147 6 0 "[ . 1 . 2]" 1
231 1 43 LEU MD2 1 46 ALA MB 3.900 . 4.500 2.771 2.264 4.548 0.048 16 0 "[ . 1 . 2]" 1
232 1 43 LEU MD2 1 57 LEU MD1 3.900 . 4.500 3.021 2.003 4.338 . 0 0 "[ . 1 . 2]" 1
233 1 43 LEU MD2 1 57 LEU MD2 3.900 . 4.500 3.713 2.599 4.631 0.131 11 0 "[ . 1 . 2]" 1
234 1 45 LEU MD1 1 46 ALA H 4.900 . 5.500 4.329 3.367 4.735 . 0 0 "[ . 1 . 2]" 1
235 1 46 ALA MB 1 57 LEU MD2 3.900 . 4.500 2.908 2.001 4.059 . 0 0 "[ . 1 . 2]" 1
236 1 47 LEU HA 1 50 ALA MB 3.900 . 4.500 2.159 1.924 2.642 0.076 14 0 "[ . 1 . 2]" 1
237 1 47 LEU QD 1 50 ALA MB 3.900 . 4.500 2.715 2.139 3.877 . 0 0 "[ . 1 . 2]" 1
238 1 47 LEU MD1 1 50 ALA MB 3.900 . 4.500 3.409 2.144 4.766 0.266 19 0 "[ . 1 . 2]" 1
239 1 47 LEU MD2 1 50 ALA MB 3.900 . 4.500 3.518 2.564 4.685 0.185 14 0 "[ . 1 . 2]" 1
240 1 49 ILE MD 1 49 ILE MG 3.900 . 4.500 2.031 1.889 3.240 0.111 9 0 "[ . 1 . 2]" 1
241 1 50 ALA H 1 50 ALA MB 3.900 . 4.500 2.253 2.155 2.331 . 0 0 "[ . 1 . 2]" 1
242 1 53 LEU HA 1 53 LEU QD 3.900 . 4.500 2.269 1.916 3.033 0.084 17 0 "[ . 1 . 2]" 1
243 1 53 LEU QD 1 54 ASN H 4.900 . 5.500 3.933 2.372 4.568 . 0 0 "[ . 1 . 2]" 1
244 1 53 LEU QD 1 57 LEU MD2 3.900 . 4.500 3.571 2.045 4.618 0.118 20 0 "[ . 1 . 2]" 1
245 1 55 THR H 1 55 THR MG 3.900 . 4.500 3.882 2.507 4.072 . 0 0 "[ . 1 . 2]" 1
246 1 55 THR HB 1 57 LEU MD2 4.900 . 5.500 4.116 2.645 5.610 0.110 20 0 "[ . 1 . 2]" 1
247 1 55 THR MG 1 57 LEU MD2 3.900 . 4.500 4.313 3.006 4.732 0.232 7 0 "[ . 1 . 2]" 1
248 1 64 GLN QB 1 64 GLN QE 3.900 . 4.500 2.750 1.916 3.581 0.084 11 0 "[ . 1 . 2]" 1
249 1 64 GLN QE 1 64 GLN HG3 3.900 . 4.500 2.702 2.221 3.404 . 0 0 "[ . 1 . 2]" 1
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