NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
620439 |
5mmk   |
34074 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5mmk
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 210
_Distance_constraint_stats_list.Viol_count 404
_Distance_constraint_stats_list.Viol_total 1267.224
_Distance_constraint_stats_list.Viol_max 2.375
_Distance_constraint_stats_list.Viol_rms 0.0886
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0067
_Distance_constraint_stats_list.Viol_average_violations_only 0.1046
_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 GLY 0.007 0.007 11 0 "[ . 1 . 2 . 3]"
1 2 ILE 0.225 0.041 18 0 "[ . 1 . 2 . 3]"
1 3 LEU 0.754 0.048 24 0 "[ . 1 . 2 . 3]"
1 4 SER 0.266 0.044 3 0 "[ . 1 . 2 . 3]"
1 5 SER 0.009 0.003 11 0 "[ . 1 . 2 . 3]"
1 6 LEU 0.379 0.035 18 0 "[ . 1 . 2 . 3]"
1 7 TRP 3.802 0.100 16 0 "[ . 1 . 2 . 3]"
1 8 LYS 1.292 0.047 9 0 "[ . 1 . 2 . 3]"
1 9 LYS 0.081 0.027 24 0 "[ . 1 . 2 . 3]"
1 10 LEU 0.143 0.023 24 0 "[ . 1 . 2 . 3]"
1 11 LYS 0.067 0.036 13 0 "[ . 1 . 2 . 3]"
1 12 LYS 0.897 0.039 14 0 "[ . 1 . 2 . 3]"
1 13 ILE 21.505 2.375 3 16 "[* + *-* 1 * *.*** *** .* **]"
1 14 ILE 2.633 0.100 16 0 "[ . 1 . 2 . 3]"
1 15 ALA 15.422 1.945 4 11 "[ * +. * -1* * * ** * * 3]"
1 16 LYS 35.982 2.375 3 24 "[**+**-* *1** ********* *** **]"
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 GLY HA2 1 2 ILE H 3.490 . 3.490 2.894 2.174 3.497 0.007 11 0 "[ . 1 . 2 . 3]" 1
2 1 1 GLY HA3 1 2 ILE H 3.490 . 3.490 2.843 2.290 3.341 . 0 0 "[ . 1 . 2 . 3]" 1
3 1 2 ILE H 1 2 ILE HB 3.620 . 3.620 2.948 2.561 3.646 0.026 5 0 "[ . 1 . 2 . 3]" 1
4 1 2 ILE H 1 2 ILE HG12 4.120 . 4.120 2.773 1.973 3.807 . 0 0 "[ . 1 . 2 . 3]" 1
5 1 2 ILE H 1 2 ILE HG13 4.120 . 4.120 2.522 1.722 3.555 . 0 0 "[ . 1 . 2 . 3]" 1
6 1 2 ILE H 1 2 ILE MG 3.870 . 3.870 3.349 2.109 3.840 . 0 0 "[ . 1 . 2 . 3]" 1
7 1 2 ILE H 1 3 LEU H 3.520 . 3.520 2.665 1.863 2.873 . 0 0 "[ . 1 . 2 . 3]" 1
8 1 2 ILE HA 1 2 ILE MD 4.280 . 4.280 3.727 2.192 4.262 . 0 0 "[ . 1 . 2 . 3]" 1
9 1 2 ILE HB 1 3 LEU H 3.940 . 3.940 3.025 2.374 3.981 0.041 18 0 "[ . 1 . 2 . 3]" 1
10 1 2 ILE MG 1 3 LEU H 4.370 . 4.370 3.743 3.364 4.277 . 0 0 "[ . 1 . 2 . 3]" 1
11 1 3 LEU H 1 3 LEU HB2 3.860 . 3.860 2.514 2.423 2.760 . 0 0 "[ . 1 . 2 . 3]" 1
12 1 3 LEU H 1 3 LEU QB 3.160 . 3.160 2.232 2.186 2.278 . 0 0 "[ . 1 . 2 . 3]" 1
13 1 3 LEU H 1 3 LEU HB3 3.860 . 3.860 2.500 2.397 2.551 . 0 0 "[ . 1 . 2 . 3]" 1
14 1 3 LEU H 1 3 LEU MD1 4.690 . 4.690 4.171 4.121 4.294 . 0 0 "[ . 1 . 2 . 3]" 1
15 1 3 LEU H 1 3 LEU MD2 4.880 . 4.880 4.224 4.162 4.282 . 0 0 "[ . 1 . 2 . 3]" 1
16 1 3 LEU HA 1 3 LEU MD1 4.010 . 4.010 2.208 2.173 2.305 . 0 0 "[ . 1 . 2 . 3]" 1
17 1 3 LEU QB 1 7 TRP QB 5.340 . 5.340 4.103 3.740 4.292 . 0 0 "[ . 1 . 2 . 3]" 1
18 1 3 LEU MD1 1 4 SER H 5.120 . 5.120 4.581 4.501 4.683 . 0 0 "[ . 1 . 2 . 3]" 1
19 1 3 LEU MD1 1 6 LEU H 4.620 . 4.620 4.215 3.859 4.636 0.016 26 0 "[ . 1 . 2 . 3]" 1
20 1 3 LEU MD1 1 7 TRP H 4.030 . 4.030 3.561 3.318 3.762 . 0 0 "[ . 1 . 2 . 3]" 1
21 1 3 LEU MD1 1 7 TRP QB 4.880 . 4.880 3.251 3.083 3.425 . 0 0 "[ . 1 . 2 . 3]" 1
22 1 3 LEU MD1 1 7 TRP HD1 4.220 . 4.220 3.497 3.193 3.830 . 0 0 "[ . 1 . 2 . 3]" 1
23 1 3 LEU MD2 1 7 TRP QB 5.500 . 5.500 3.863 3.461 4.099 . 0 0 "[ . 1 . 2 . 3]" 1
24 1 3 LEU MD2 1 7 TRP HD1 4.820 . 4.820 3.383 2.765 3.691 . 0 0 "[ . 1 . 2 . 3]" 1
25 1 3 LEU MD2 1 7 TRP HE1 5.240 . 5.240 4.879 4.349 5.109 . 0 0 "[ . 1 . 2 . 3]" 1
26 1 3 LEU HG 1 7 TRP QB 5.370 . 5.370 2.500 2.152 2.715 . 0 0 "[ . 1 . 2 . 3]" 1
27 1 3 LEU HG 1 7 TRP HD1 4.790 . 4.790 3.208 2.990 3.352 . 0 0 "[ . 1 . 2 . 3]" 1
28 1 3 LEU HG 1 7 TRP HE1 5.500 . 5.500 5.518 5.425 5.548 0.048 24 0 "[ . 1 . 2 . 3]" 1
29 1 4 SER H 1 4 SER HB2 3.630 . 3.630 2.704 2.280 3.605 . 0 0 "[ . 1 . 2 . 3]" 1
30 1 4 SER H 1 4 SER QB 3.170 . 3.170 2.440 2.185 2.890 . 0 0 "[ . 1 . 2 . 3]" 1
31 1 4 SER H 1 4 SER HB3 3.630 . 3.630 3.010 2.394 3.584 . 0 0 "[ . 1 . 2 . 3]" 1
32 1 4 SER HA 1 7 TRP H 4.000 . 4.000 3.320 3.150 3.538 . 0 0 "[ . 1 . 2 . 3]" 1
33 1 4 SER HA 1 7 TRP QB 4.370 . 4.370 2.132 1.982 2.336 . 0 0 "[ . 1 . 2 . 3]" 1
34 1 4 SER HA 1 7 TRP HD1 4.900 . 4.900 4.904 4.857 4.944 0.044 3 0 "[ . 1 . 2 . 3]" 1
35 1 4 SER HA 1 7 TRP HE3 4.870 . 4.870 4.365 4.094 4.710 . 0 0 "[ . 1 . 2 . 3]" 1
36 1 4 SER HA 1 8 LYS H 4.800 . 4.800 3.789 3.422 4.072 . 0 0 "[ . 1 . 2 . 3]" 1
37 1 4 SER QB 1 5 SER H 4.160 . 4.160 2.891 2.673 3.590 . 0 0 "[ . 1 . 2 . 3]" 1
38 1 4 SER QB 1 7 TRP H 5.340 . 5.340 4.841 4.689 5.018 . 0 0 "[ . 1 . 2 . 3]" 1
39 1 4 SER QB 1 8 LYS H 5.340 . 5.340 4.772 4.287 5.343 0.003 2 0 "[ . 1 . 2 . 3]" 1
40 1 5 SER H 1 5 SER QB 3.150 . 3.150 2.393 2.220 2.577 . 0 0 "[ . 1 . 2 . 3]" 1
41 1 5 SER H 1 7 TRP QB 5.440 . 5.440 4.472 4.361 4.601 . 0 0 "[ . 1 . 2 . 3]" 1
42 1 5 SER HA 1 7 TRP H 4.980 . 4.980 4.457 4.363 4.575 . 0 0 "[ . 1 . 2 . 3]" 1
43 1 5 SER HA 1 8 LYS H 4.380 . 4.380 3.762 3.510 4.048 . 0 0 "[ . 1 . 2 . 3]" 1
44 1 5 SER HA 1 8 LYS HB2 5.500 . 5.500 3.562 3.178 3.797 . 0 0 "[ . 1 . 2 . 3]" 1
45 1 5 SER HA 1 8 LYS HB3 5.500 . 5.500 5.284 4.897 5.503 0.003 11 0 "[ . 1 . 2 . 3]" 1
46 1 5 SER HA 1 8 LYS QD 5.500 . 5.500 4.031 3.462 5.171 . 0 0 "[ . 1 . 2 . 3]" 1
47 1 5 SER HA 1 9 LYS H 5.120 . 5.120 4.712 4.197 5.023 . 0 0 "[ . 1 . 2 . 3]" 1
48 1 5 SER QB 1 7 TRP H 5.340 . 5.340 4.531 4.436 4.936 . 0 0 "[ . 1 . 2 . 3]" 1
49 1 6 LEU H 1 6 LEU QB 3.080 . 3.080 2.176 2.077 2.227 . 0 0 "[ . 1 . 2 . 3]" 1
50 1 6 LEU H 1 6 LEU MD1 4.970 . 4.970 4.151 3.996 4.255 . 0 0 "[ . 1 . 2 . 3]" 1
51 1 6 LEU H 1 6 LEU QD 4.230 . 4.230 3.738 3.670 3.776 . 0 0 "[ . 1 . 2 . 3]" 1
52 1 6 LEU H 1 6 LEU MD2 4.970 . 4.970 4.256 4.125 4.426 . 0 0 "[ . 1 . 2 . 3]" 1
53 1 6 LEU H 1 6 LEU HG 4.400 . 4.400 4.343 4.050 4.435 0.035 18 0 "[ . 1 . 2 . 3]" 1
54 1 6 LEU H 1 7 TRP H 3.220 . 3.220 2.452 2.325 2.630 . 0 0 "[ . 1 . 2 . 3]" 1
55 1 6 LEU H 1 7 TRP QB 5.500 . 5.500 4.148 4.020 4.364 . 0 0 "[ . 1 . 2 . 3]" 1
56 1 6 LEU H 1 8 LYS H 4.940 . 4.940 4.308 4.152 4.393 . 0 0 "[ . 1 . 2 . 3]" 1
57 1 6 LEU HA 1 6 LEU QD 4.130 . 4.130 2.427 2.172 3.026 . 0 0 "[ . 1 . 2 . 3]" 1
58 1 6 LEU HA 1 8 LYS H 4.890 . 4.890 4.514 4.216 4.683 . 0 0 "[ . 1 . 2 . 3]" 1
59 1 6 LEU HA 1 9 LYS H 4.000 . 4.000 3.433 3.160 3.604 . 0 0 "[ . 1 . 2 . 3]" 1
60 1 6 LEU HA 1 9 LYS QB 4.340 . 4.340 2.749 2.248 3.099 . 0 0 "[ . 1 . 2 . 3]" 1
61 1 6 LEU HA 1 10 LEU H 4.600 . 4.600 4.241 3.849 4.567 . 0 0 "[ . 1 . 2 . 3]" 1
62 1 6 LEU QB 1 7 TRP H 3.410 . 3.410 2.583 2.483 2.786 . 0 0 "[ . 1 . 2 . 3]" 1
63 1 6 LEU QB 1 7 TRP QB 5.150 . 5.150 3.908 3.812 4.084 . 0 0 "[ . 1 . 2 . 3]" 1
64 1 6 LEU QB 1 9 LYS H 5.290 . 5.290 4.935 4.746 5.053 . 0 0 "[ . 1 . 2 . 3]" 1
65 1 6 LEU QD 1 10 LEU H 4.760 . 4.760 3.700 3.216 4.423 . 0 0 "[ . 1 . 2 . 3]" 1
66 1 6 LEU HG 1 9 LYS H 5.360 . 5.360 5.174 4.770 5.387 0.027 24 0 "[ . 1 . 2 . 3]" 1
67 1 7 TRP H 1 7 TRP QB 3.060 . 3.060 2.175 2.147 2.210 . 0 0 "[ . 1 . 2 . 3]" 1
68 1 7 TRP H 1 7 TRP HD1 4.880 . 4.880 4.669 4.598 4.730 . 0 0 "[ . 1 . 2 . 3]" 1
69 1 7 TRP H 1 7 TRP HE3 5.230 . 5.230 4.917 4.866 4.974 . 0 0 "[ . 1 . 2 . 3]" 1
70 1 7 TRP H 1 8 LYS H 3.840 . 3.840 2.880 2.821 2.938 . 0 0 "[ . 1 . 2 . 3]" 1
71 1 7 TRP H 1 9 LYS H 4.980 . 4.980 4.082 3.942 4.203 . 0 0 "[ . 1 . 2 . 3]" 1
72 1 7 TRP HA 1 7 TRP HD1 3.630 . 3.630 3.320 3.242 3.416 . 0 0 "[ . 1 . 2 . 3]" 1
73 1 7 TRP HA 1 7 TRP HE3 4.220 . 4.220 4.209 4.164 4.237 0.017 25 0 "[ . 1 . 2 . 3]" 1
74 1 7 TRP HA 1 10 LEU H 3.900 . 3.900 3.508 3.364 3.661 . 0 0 "[ . 1 . 2 . 3]" 1
75 1 7 TRP HA 1 11 LYS H 4.360 . 4.360 4.191 4.030 4.317 . 0 0 "[ . 1 . 2 . 3]" 1
76 1 7 TRP QB 1 7 TRP HD1 3.500 . 3.500 2.529 2.490 2.571 . 0 0 "[ . 1 . 2 . 3]" 1
77 1 7 TRP QB 1 7 TRP HE3 3.730 . 3.730 2.635 2.591 2.689 . 0 0 "[ . 1 . 2 . 3]" 1
78 1 7 TRP QB 1 8 LYS H 3.620 . 3.620 2.479 2.383 2.587 . 0 0 "[ . 1 . 2 . 3]" 1
79 1 7 TRP QB 1 10 LEU H 5.500 . 5.500 5.066 4.941 5.178 . 0 0 "[ . 1 . 2 . 3]" 1
80 1 7 TRP QB 1 10 LEU HG 5.500 . 5.500 4.275 4.139 4.721 . 0 0 "[ . 1 . 2 . 3]" 1
81 1 7 TRP HD1 1 10 LEU HG 5.500 . 5.500 4.794 4.476 5.164 . 0 0 "[ . 1 . 2 . 3]" 1
82 1 7 TRP HE1 1 10 LEU QD 5.100 . 5.100 3.757 3.380 4.115 . 0 0 "[ . 1 . 2 . 3]" 1
83 1 7 TRP HE1 1 14 ILE MD 5.500 . 5.500 3.929 3.552 4.721 . 0 0 "[ . 1 . 2 . 3]" 1
84 1 7 TRP HE3 1 8 LYS HA 4.620 . 4.620 2.402 2.280 2.519 . 0 0 "[ . 1 . 2 . 3]" 1
85 1 7 TRP HE3 1 10 LEU QD 5.350 . 5.350 4.684 4.366 5.103 . 0 0 "[ . 1 . 2 . 3]" 1
86 1 7 TRP HE3 1 10 LEU HG 5.210 . 5.210 5.170 4.936 5.233 0.023 24 0 "[ . 1 . 2 . 3]" 1
87 1 7 TRP HE3 1 11 LYS QB 4.630 . 4.630 3.138 3.012 3.301 . 0 0 "[ . 1 . 2 . 3]" 1
88 1 7 TRP HE3 1 14 ILE MD 5.500 . 5.500 4.943 4.712 5.211 . 0 0 "[ . 1 . 2 . 3]" 1
89 1 7 TRP HH2 1 8 LYS HA 5.500 . 5.500 5.514 5.490 5.547 0.047 9 0 "[ . 1 . 2 . 3]" 1
90 1 7 TRP HH2 1 8 LYS HG2 5.500 . 5.500 5.521 5.504 5.539 0.039 25 0 "[ . 1 . 2 . 3]" 1
91 1 7 TRP HH2 1 11 LYS QD 4.610 . 4.610 3.697 3.166 4.619 0.009 23 0 "[ . 1 . 2 . 3]" 1
92 1 7 TRP HH2 1 11 LYS QG 5.500 . 5.500 2.903 2.649 3.379 . 0 0 "[ . 1 . 2 . 3]" 1
93 1 7 TRP HH2 1 14 ILE MD 4.870 . 4.870 3.578 3.159 4.134 . 0 0 "[ . 1 . 2 . 3]" 1
94 1 7 TRP HZ2 1 11 LYS QG 5.500 . 5.500 4.431 3.906 5.067 . 0 0 "[ . 1 . 2 . 3]" 1
95 1 7 TRP HZ2 1 14 ILE MD 5.300 . 5.300 3.115 2.776 3.933 . 0 0 "[ . 1 . 2 . 3]" 1
96 1 7 TRP HZ2 1 14 ILE MG 4.890 . 4.890 4.293 3.957 4.904 0.014 21 0 "[ . 1 . 2 . 3]" 1
97 1 7 TRP HZ3 1 8 LYS HA 5.500 . 5.500 3.429 3.352 3.490 . 0 0 "[ . 1 . 2 . 3]" 1
98 1 7 TRP HZ3 1 11 LYS QB 5.340 . 5.340 2.967 2.768 3.158 . 0 0 "[ . 1 . 2 . 3]" 1
99 1 7 TRP HZ3 1 11 LYS QD 5.500 . 5.500 2.275 1.979 3.563 . 0 0 "[ . 1 . 2 . 3]" 1
100 1 7 TRP HZ3 1 14 ILE MD 4.730 . 4.730 4.462 4.204 4.754 0.024 21 0 "[ . 1 . 2 . 3]" 1
101 1 7 TRP HZ3 1 14 ILE MG 5.500 . 5.500 5.552 5.518 5.600 0.100 16 0 "[ . 1 . 2 . 3]" 1
102 1 8 LYS H 1 8 LYS HB2 3.690 . 3.690 2.391 2.331 2.461 . 0 0 "[ . 1 . 2 . 3]" 1
103 1 8 LYS H 1 8 LYS QB 3.140 . 3.140 2.359 2.303 2.424 . 0 0 "[ . 1 . 2 . 3]" 1
104 1 8 LYS H 1 8 LYS HB3 3.690 . 3.690 3.619 3.594 3.644 . 0 0 "[ . 1 . 2 . 3]" 1
105 1 8 LYS H 1 8 LYS HG2 4.420 . 4.420 3.654 3.102 3.819 . 0 0 "[ . 1 . 2 . 3]" 1
106 1 8 LYS H 1 8 LYS HG3 3.730 . 3.730 2.549 2.278 2.815 . 0 0 "[ . 1 . 2 . 3]" 1
107 1 8 LYS H 1 9 LYS H 3.320 . 3.320 2.626 2.513 2.738 . 0 0 "[ . 1 . 2 . 3]" 1
108 1 8 LYS H 1 10 LEU H 4.840 . 4.840 4.343 4.177 4.462 . 0 0 "[ . 1 . 2 . 3]" 1
109 1 8 LYS H 1 11 LYS H 5.230 . 5.230 4.622 4.552 4.698 . 0 0 "[ . 1 . 2 . 3]" 1
110 1 8 LYS HA 1 8 LYS HG2 3.930 . 3.930 2.409 2.252 2.622 . 0 0 "[ . 1 . 2 . 3]" 1
111 1 8 LYS HA 1 10 LEU H 5.050 . 5.050 4.442 4.220 4.622 . 0 0 "[ . 1 . 2 . 3]" 1
112 1 8 LYS HA 1 11 LYS H 4.170 . 4.170 3.069 2.966 3.204 . 0 0 "[ . 1 . 2 . 3]" 1
113 1 8 LYS HA 1 11 LYS QB 3.870 . 3.870 2.147 2.032 2.263 . 0 0 "[ . 1 . 2 . 3]" 1
114 1 8 LYS HA 1 11 LYS QD 4.780 . 4.780 3.304 2.703 4.080 . 0 0 "[ . 1 . 2 . 3]" 1
115 1 8 LYS HA 1 12 LYS H 4.960 . 4.960 4.938 4.781 4.987 0.027 1 0 "[ . 1 . 2 . 3]" 1
116 1 8 LYS HB2 1 9 LYS H 4.130 . 4.130 3.116 2.953 3.310 . 0 0 "[ . 1 . 2 . 3]" 1
117 1 8 LYS HB3 1 9 LYS H 4.130 . 4.130 3.898 3.752 4.013 . 0 0 "[ . 1 . 2 . 3]" 1
118 1 9 LYS H 1 9 LYS QB 3.030 . 3.030 2.298 2.077 2.471 . 0 0 "[ . 1 . 2 . 3]" 1
119 1 9 LYS H 1 9 LYS QD 5.500 . 5.500 4.057 2.438 4.742 . 0 0 "[ . 1 . 2 . 3]" 1
120 1 9 LYS H 1 9 LYS HG2 4.640 . 4.640 4.122 2.469 4.618 . 0 0 "[ . 1 . 2 . 3]" 1
121 1 9 LYS H 1 9 LYS HG3 4.640 . 4.640 3.684 2.350 4.615 . 0 0 "[ . 1 . 2 . 3]" 1
122 1 9 LYS H 1 10 LEU H 3.130 . 3.130 2.618 2.534 2.723 . 0 0 "[ . 1 . 2 . 3]" 1
123 1 9 LYS H 1 10 LEU HG 5.500 . 5.500 4.384 3.969 5.114 . 0 0 "[ . 1 . 2 . 3]" 1
124 1 9 LYS H 1 11 LYS H 4.650 . 4.650 3.749 3.667 3.808 . 0 0 "[ . 1 . 2 . 3]" 1
125 1 9 LYS QB 1 10 LEU H 3.350 . 3.350 2.478 2.320 2.703 . 0 0 "[ . 1 . 2 . 3]" 1
126 1 9 LYS QB 1 11 LYS H 4.990 . 4.990 4.459 4.349 4.559 . 0 0 "[ . 1 . 2 . 3]" 1
127 1 10 LEU H 1 10 LEU QB 3.460 . 3.460 2.526 2.215 2.688 . 0 0 "[ . 1 . 2 . 3]" 1
128 1 10 LEU H 1 10 LEU QD 3.680 . 3.680 3.111 3.052 3.283 . 0 0 "[ . 1 . 2 . 3]" 1
129 1 10 LEU H 1 10 LEU HG 3.160 . 3.160 2.449 2.132 3.142 . 0 0 "[ . 1 . 2 . 3]" 1
130 1 10 LEU H 1 11 LYS H 3.320 . 3.320 2.590 2.523 2.707 . 0 0 "[ . 1 . 2 . 3]" 1
131 1 10 LEU H 1 11 LYS HA 5.380 . 5.380 5.180 5.120 5.283 . 0 0 "[ . 1 . 2 . 3]" 1
132 1 10 LEU H 1 12 LYS H 4.810 . 4.810 4.371 4.239 4.498 . 0 0 "[ . 1 . 2 . 3]" 1
133 1 10 LEU HA 1 10 LEU QD 3.490 . 3.490 3.418 3.300 3.465 . 0 0 "[ . 1 . 2 . 3]" 1
134 1 10 LEU HA 1 13 ILE H 4.060 . 4.060 3.495 3.290 3.645 . 0 0 "[ . 1 . 2 . 3]" 1
135 1 10 LEU HA 1 13 ILE HB 4.730 . 4.730 4.265 3.956 4.494 . 0 0 "[ . 1 . 2 . 3]" 1
136 1 10 LEU HA 1 13 ILE QG 5.340 . 5.340 3.227 2.992 3.403 . 0 0 "[ . 1 . 2 . 3]" 1
137 1 10 LEU QD 1 11 LYS H 4.320 . 4.320 3.026 2.725 3.571 . 0 0 "[ . 1 . 2 . 3]" 1
138 1 10 LEU QD 1 12 LYS H 5.120 . 5.120 4.591 4.498 4.802 . 0 0 "[ . 1 . 2 . 3]" 1
139 1 10 LEU HG 1 11 LYS H 3.830 . 3.830 2.990 2.659 3.199 . 0 0 "[ . 1 . 2 . 3]" 1
140 1 11 LYS H 1 11 LYS HB2 3.510 . 3.510 2.372 2.308 2.468 . 0 0 "[ . 1 . 2 . 3]" 1
141 1 11 LYS H 1 11 LYS QB 3.040 . 3.040 2.237 2.179 2.289 . 0 0 "[ . 1 . 2 . 3]" 1
142 1 11 LYS H 1 11 LYS HB3 3.510 . 3.510 2.753 2.540 2.882 . 0 0 "[ . 1 . 2 . 3]" 1
143 1 11 LYS H 1 11 LYS QG 4.070 . 4.070 3.969 3.907 4.030 . 0 0 "[ . 1 . 2 . 3]" 1
144 1 11 LYS H 1 12 LYS H 3.320 . 3.320 2.824 2.742 2.868 . 0 0 "[ . 1 . 2 . 3]" 1
145 1 11 LYS H 1 12 LYS QB 5.460 . 5.460 4.725 4.393 5.039 . 0 0 "[ . 1 . 2 . 3]" 1
146 1 11 LYS H 1 13 ILE H 5.500 . 5.500 4.465 4.360 4.532 . 0 0 "[ . 1 . 2 . 3]" 1
147 1 11 LYS HA 1 11 LYS QD 4.610 . 4.610 4.021 3.600 4.187 . 0 0 "[ . 1 . 2 . 3]" 1
148 1 11 LYS HA 1 14 ILE HB 3.840 . 3.840 2.375 2.206 2.673 . 0 0 "[ . 1 . 2 . 3]" 1
149 1 11 LYS HA 1 14 ILE MD 4.030 . 4.030 2.164 2.116 2.250 . 0 0 "[ . 1 . 2 . 3]" 1
150 1 11 LYS HA 1 14 ILE QG 4.360 . 4.360 2.488 2.364 2.644 . 0 0 "[ . 1 . 2 . 3]" 1
151 1 11 LYS HA 1 14 ILE MG 4.730 . 4.730 3.788 3.661 4.025 . 0 0 "[ . 1 . 2 . 3]" 1
152 1 11 LYS HA 1 15 ALA H 4.480 . 4.480 4.080 3.965 4.178 . 0 0 "[ . 1 . 2 . 3]" 1
153 1 11 LYS QB 1 12 LYS H 3.520 . 3.520 2.947 2.819 3.129 . 0 0 "[ . 1 . 2 . 3]" 1
154 1 11 LYS HB2 1 12 LYS H 4.160 . 4.160 4.045 3.959 4.162 0.002 23 0 "[ . 1 . 2 . 3]" 1
155 1 11 LYS HB3 1 12 LYS H 4.160 . 4.160 3.029 2.885 3.245 . 0 0 "[ . 1 . 2 . 3]" 1
156 1 11 LYS QD 1 12 LYS H 4.960 . 4.960 4.714 3.579 4.996 0.036 13 0 "[ . 1 . 2 . 3]" 1
157 1 11 LYS QG 1 12 LYS H 5.500 . 5.500 4.217 3.941 4.617 . 0 0 "[ . 1 . 2 . 3]" 1
158 1 11 LYS QG 1 14 ILE HB 4.870 . 4.870 2.511 2.037 2.902 . 0 0 "[ . 1 . 2 . 3]" 1
159 1 12 LYS H 1 12 LYS QB 3.310 . 3.310 2.309 2.073 2.515 . 0 0 "[ . 1 . 2 . 3]" 1
160 1 12 LYS H 1 12 LYS QD 4.910 . 4.910 4.141 2.331 4.722 . 0 0 "[ . 1 . 2 . 3]" 1
161 1 12 LYS H 1 12 LYS HG2 4.660 . 4.660 3.763 2.253 4.543 . 0 0 "[ . 1 . 2 . 3]" 1
162 1 12 LYS H 1 12 LYS QG 3.960 . 3.960 3.062 2.190 3.989 0.029 14 0 "[ . 1 . 2 . 3]" 1
163 1 12 LYS H 1 12 LYS HG3 4.660 . 4.660 3.462 2.215 4.500 . 0 0 "[ . 1 . 2 . 3]" 1
164 1 12 LYS H 1 13 ILE H 3.230 . 3.230 2.764 2.684 2.845 . 0 0 "[ . 1 . 2 . 3]" 1
165 1 12 LYS H 1 14 ILE H 4.760 . 4.760 4.091 3.997 4.185 . 0 0 "[ . 1 . 2 . 3]" 1
166 1 12 LYS HA 1 12 LYS QD 4.220 . 4.220 3.568 2.021 4.222 0.002 30 0 "[ . 1 . 2 . 3]" 1
167 1 12 LYS HA 1 14 ILE H 4.310 . 4.310 4.326 4.241 4.349 0.039 14 0 "[ . 1 . 2 . 3]" 1
168 1 12 LYS HA 1 15 ALA H 4.230 . 4.230 3.439 3.190 3.630 . 0 0 "[ . 1 . 2 . 3]" 1
169 1 12 LYS HA 1 15 ALA MB 3.880 . 3.880 2.695 2.460 3.012 . 0 0 "[ . 1 . 2 . 3]" 1
170 1 13 ILE H 1 13 ILE HB 3.220 . 3.220 2.522 2.494 2.549 . 0 0 "[ . 1 . 2 . 3]" 1
171 1 13 ILE H 1 13 ILE MD 3.920 . 3.920 3.430 3.235 3.510 . 0 0 "[ . 1 . 2 . 3]" 1
172 1 13 ILE H 1 13 ILE HG12 3.890 . 3.890 3.226 2.141 3.528 . 0 0 "[ . 1 . 2 . 3]" 1
173 1 13 ILE H 1 13 ILE QG 3.340 . 3.340 2.112 2.069 2.170 . 0 0 "[ . 1 . 2 . 3]" 1
174 1 13 ILE H 1 13 ILE HG13 3.890 . 3.890 2.423 2.085 3.648 . 0 0 "[ . 1 . 2 . 3]" 1
175 1 13 ILE H 1 13 ILE MG 3.790 . 3.790 3.806 3.797 3.822 0.032 25 0 "[ . 1 . 2 . 3]" 1
176 1 13 ILE H 1 14 ILE H 3.290 . 3.290 2.408 2.359 2.451 . 0 0 "[ . 1 . 2 . 3]" 1
177 1 13 ILE HA 1 13 ILE MD 4.260 . 4.260 3.615 2.189 3.993 . 0 0 "[ . 1 . 2 . 3]" 1
178 1 13 ILE HA 1 13 ILE HG12 3.890 . 3.890 2.798 2.672 3.249 . 0 0 "[ . 1 . 2 . 3]" 1
179 1 13 ILE HA 1 13 ILE HG13 3.890 . 3.890 3.181 2.994 3.832 . 0 0 "[ . 1 . 2 . 3]" 1
180 1 13 ILE HA 1 13 ILE MG 3.300 . 3.300 2.419 2.384 2.444 . 0 0 "[ . 1 . 2 . 3]" 1
181 1 13 ILE HA 1 16 LYS QB 4.420 . 4.420 2.934 2.221 4.357 . 0 0 "[ . 1 . 2 . 3]" 1
182 1 13 ILE HB 1 13 ILE MD 3.670 . 3.670 2.567 2.374 3.319 . 0 0 "[ . 1 . 2 . 3]" 1
183 1 13 ILE HB 1 14 ILE H 3.550 . 3.550 2.686 2.619 2.739 . 0 0 "[ . 1 . 2 . 3]" 1
184 1 13 ILE MG 1 14 ILE H 4.220 . 4.220 3.657 3.606 3.715 . 0 0 "[ . 1 . 2 . 3]" 1
185 1 13 ILE MG 1 16 LYS QE 5.500 . 5.500 5.819 2.437 7.875 2.375 3 16 "[* + *-* 1 * *.*** *** .* **]" 1
186 1 14 ILE H 1 14 ILE HB 3.290 . 3.290 2.518 2.453 2.560 . 0 0 "[ . 1 . 2 . 3]" 1
187 1 14 ILE H 1 14 ILE MD 4.640 . 4.640 3.635 3.575 3.681 . 0 0 "[ . 1 . 2 . 3]" 1
188 1 14 ILE H 1 14 ILE HG12 3.780 . 3.780 3.330 3.280 3.387 . 0 0 "[ . 1 . 2 . 3]" 1
189 1 14 ILE H 1 14 ILE QG 3.190 . 3.190 2.074 2.017 2.140 . 0 0 "[ . 1 . 2 . 3]" 1
190 1 14 ILE H 1 14 ILE HG13 3.780 . 3.780 2.095 2.035 2.164 . 0 0 "[ . 1 . 2 . 3]" 1
191 1 14 ILE H 1 14 ILE MG 4.530 . 4.530 3.816 3.800 3.828 . 0 0 "[ . 1 . 2 . 3]" 1
192 1 14 ILE H 1 15 ALA H 3.350 . 3.350 2.530 2.469 2.604 . 0 0 "[ . 1 . 2 . 3]" 1
193 1 14 ILE H 1 15 ALA MB 4.790 . 4.790 4.218 4.135 4.287 . 0 0 "[ . 1 . 2 . 3]" 1
194 1 14 ILE HA 1 14 ILE MD 4.110 . 4.110 3.898 3.876 3.967 . 0 0 "[ . 1 . 2 . 3]" 1
195 1 14 ILE HA 1 14 ILE HG12 3.830 . 3.830 2.513 2.467 2.623 . 0 0 "[ . 1 . 2 . 3]" 1
196 1 14 ILE HA 1 14 ILE QG 3.350 . 3.350 2.406 2.365 2.495 . 0 0 "[ . 1 . 2 . 3]" 1
197 1 14 ILE HA 1 14 ILE HG13 3.830 . 3.830 3.073 3.035 3.125 . 0 0 "[ . 1 . 2 . 3]" 1
198 1 14 ILE HA 1 14 ILE MG 3.210 . 3.210 2.506 2.450 2.563 . 0 0 "[ . 1 . 2 . 3]" 1
199 1 14 ILE HA 1 15 ALA MB 5.400 . 5.400 4.991 4.971 5.007 . 0 0 "[ . 1 . 2 . 3]" 1
200 1 14 ILE HB 1 14 ILE MD 3.750 . 3.750 2.485 2.446 2.505 . 0 0 "[ . 1 . 2 . 3]" 1
201 1 14 ILE HB 1 15 ALA H 3.610 . 3.610 2.797 2.697 2.868 . 0 0 "[ . 1 . 2 . 3]" 1
202 1 14 ILE MD 1 15 ALA H 4.810 . 4.810 4.784 4.662 4.831 0.021 26 0 "[ . 1 . 2 . 3]" 1
203 1 14 ILE QG 1 15 ALA H 4.250 . 4.250 3.988 3.912 4.025 . 0 0 "[ . 1 . 2 . 3]" 1
204 1 14 ILE HG12 1 15 ALA H 4.950 . 4.950 4.962 4.947 4.977 0.027 24 0 "[ . 1 . 2 . 3]" 1
205 1 14 ILE HG13 1 15 ALA H 4.950 . 4.950 4.202 4.100 4.254 . 0 0 "[ . 1 . 2 . 3]" 1
206 1 14 ILE MG 1 15 ALA H 3.860 . 3.860 3.659 3.568 3.733 . 0 0 "[ . 1 . 2 . 3]" 1
207 1 14 ILE MG 1 15 ALA HA 4.990 . 4.990 3.623 3.512 3.724 . 0 0 "[ . 1 . 2 . 3]" 1
208 1 15 ALA H 1 15 ALA MB 2.880 . 2.880 2.245 2.207 2.274 . 0 0 "[ . 1 . 2 . 3]" 1
209 1 15 ALA MB 1 16 LYS QB 4.570 . 4.570 4.068 3.238 4.579 0.009 28 0 "[ . 1 . 2 . 3]" 1
210 1 15 ALA MB 1 16 LYS QE . . 5.250 5.416 3.441 7.195 1.945 4 11 "[ * +. * -1* * * ** * * 3]" 1
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