NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
620433 |
5mml   |
34075 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5mml
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 172
_Distance_constraint_stats_list.Viol_count 201
_Distance_constraint_stats_list.Viol_total 589.241
_Distance_constraint_stats_list.Viol_max 0.501
_Distance_constraint_stats_list.Viol_rms 0.0283
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0038
_Distance_constraint_stats_list.Viol_average_violations_only 0.0977
_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 0.066 0.022 9 0 "[ . 1 . 2 . 3]"
1 3 LEU 1.784 0.426 22 0 "[ . 1 . 2 . 3]"
1 4 SER 0.468 0.094 9 0 "[ . 1 . 2 . 3]"
1 5 SER 0.019 0.019 6 0 "[ . 1 . 2 . 3]"
1 6 LEU 2.383 0.301 8 0 "[ . 1 . 2 . 3]"
1 7 TRP 15.608 0.501 20 1 "[ . 1 . + . 3]"
1 8 LYS 1.977 0.182 13 0 "[ . 1 . 2 . 3]"
1 9 LYS 0.048 0.048 13 0 "[ . 1 . 2 . 3]"
1 10 LEU 10.251 0.501 20 1 "[ . 1 . + . 3]"
1 11 LYS 0.463 0.117 30 0 "[ . 1 . 2 . 3]"
1 12 LYS 2.356 0.400 30 0 "[ . 1 . 2 . 3]"
1 13 ILE 2.489 0.400 30 0 "[ . 1 . 2 . 3]"
1 14 ILE 0.189 0.106 13 0 "[ . 1 . 2 . 3]"
1 15 ALA 0.295 0.106 13 0 "[ . 1 . 2 . 3]"
1 16 LYS 0.149 0.064 19 0 "[ . 1 . 2 . 3]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 ILE H 1 2 ILE HB 3.820 . 3.820 3.056 2.393 3.705 . 0 0 "[ . 1 . 2 . 3]" 1
2 1 2 ILE H 1 2 ILE HG12 4.220 . 4.220 2.811 1.909 3.796 . 0 0 "[ . 1 . 2 . 3]" 1
3 1 2 ILE H 1 2 ILE HG13 4.220 . 4.220 2.694 1.914 3.600 . 0 0 "[ . 1 . 2 . 3]" 1
4 1 2 ILE H 1 2 ILE MG 3.950 . 3.950 3.125 2.110 3.863 . 0 0 "[ . 1 . 2 . 3]" 1
5 1 2 ILE H 1 3 LEU H 3.880 . 3.880 2.692 2.509 2.913 . 0 0 "[ . 1 . 2 . 3]" 1
6 1 2 ILE HB 1 3 LEU H 4.110 . 4.110 3.257 2.465 4.132 0.022 9 0 "[ . 1 . 2 . 3]" 1
7 1 2 ILE QG 1 3 LEU H 5.300 . 5.300 3.317 2.185 4.285 . 0 0 "[ . 1 . 2 . 3]" 1
8 1 2 ILE MG 1 3 LEU H 4.330 . 4.330 3.803 3.484 4.216 . 0 0 "[ . 1 . 2 . 3]" 1
9 1 3 LEU H 1 3 LEU QB 3.180 . 3.180 2.205 2.070 2.504 . 0 0 "[ . 1 . 2 . 3]" 1
10 1 3 LEU H 1 3 LEU MD1 5.040 . 5.040 4.172 3.855 4.416 . 0 0 "[ . 1 . 2 . 3]" 1
11 1 3 LEU H 1 3 LEU QD 4.380 . 4.380 3.690 2.824 3.799 . 0 0 "[ . 1 . 2 . 3]" 1
12 1 3 LEU H 1 3 LEU MD2 5.040 . 5.040 4.160 2.904 4.543 . 0 0 "[ . 1 . 2 . 3]" 1
13 1 3 LEU HA 1 6 LEU QB 5.230 . 5.230 2.770 2.433 3.338 . 0 0 "[ . 1 . 2 . 3]" 1
14 1 3 LEU QB 1 4 SER H 4.330 . 4.330 2.692 2.339 3.718 . 0 0 "[ . 1 . 2 . 3]" 1
15 1 3 LEU QB 1 5 SER H 5.340 . 5.340 4.720 4.416 5.082 . 0 0 "[ . 1 . 2 . 3]" 1
16 1 3 LEU QB 1 6 LEU H 5.340 . 5.340 5.001 4.855 5.234 . 0 0 "[ . 1 . 2 . 3]" 1
17 1 3 LEU QB 1 7 TRP QB 5.100 . 5.100 4.710 4.268 5.029 . 0 0 "[ . 1 . 2 . 3]" 1
18 1 3 LEU QD 1 7 TRP H 4.030 . 4.030 3.661 3.145 4.086 0.056 22 0 "[ . 1 . 2 . 3]" 1
19 1 3 LEU QD 1 7 TRP HD1 4.960 . 4.960 3.616 3.006 4.206 . 0 0 "[ . 1 . 2 . 3]" 1
20 1 3 LEU QD 1 7 TRP HE1 5.440 . 5.440 5.341 4.821 5.866 0.426 22 0 "[ . 1 . 2 . 3]" 1
21 1 3 LEU MD1 1 7 TRP QB 5.500 . 5.500 4.216 2.590 5.323 . 0 0 "[ . 1 . 2 . 3]" 1
22 1 3 LEU MD2 1 7 TRP QB 5.500 . 5.500 3.457 2.239 5.402 . 0 0 "[ . 1 . 2 . 3]" 1
23 1 3 LEU HG 1 7 TRP QB 5.500 . 5.500 4.364 3.133 5.540 0.040 20 0 "[ . 1 . 2 . 3]" 1
24 1 4 SER H 1 4 SER HB2 3.770 . 3.770 2.683 2.097 3.611 . 0 0 "[ . 1 . 2 . 3]" 1
25 1 4 SER H 1 4 SER HB3 3.770 . 3.770 2.943 2.115 3.572 . 0 0 "[ . 1 . 2 . 3]" 1
26 1 4 SER HA 1 7 TRP H 4.330 . 4.330 3.356 3.192 3.605 . 0 0 "[ . 1 . 2 . 3]" 1
27 1 4 SER HA 1 7 TRP QB 4.510 . 4.510 2.508 2.284 2.751 . 0 0 "[ . 1 . 2 . 3]" 1
28 1 4 SER HA 1 7 TRP HD1 5.500 . 5.500 5.407 4.857 5.594 0.094 9 0 "[ . 1 . 2 . 3]" 1
29 1 4 SER QB 1 5 SER H 3.560 . 3.560 2.775 2.516 3.579 0.019 6 0 "[ . 1 . 2 . 3]" 1
30 1 5 SER H 1 5 SER HB2 3.910 . 3.910 2.594 2.404 3.619 . 0 0 "[ . 1 . 2 . 3]" 1
31 1 5 SER H 1 5 SER QB 3.420 . 3.420 2.427 2.216 2.631 . 0 0 "[ . 1 . 2 . 3]" 1
32 1 5 SER H 1 5 SER HB3 3.910 . 3.910 3.216 2.412 3.701 . 0 0 "[ . 1 . 2 . 3]" 1
33 1 5 SER H 1 7 TRP QB 5.350 . 5.350 4.782 4.586 4.942 . 0 0 "[ . 1 . 2 . 3]" 1
34 1 5 SER QB 1 6 LEU H 3.860 . 3.860 2.540 2.249 3.368 . 0 0 "[ . 1 . 2 . 3]" 1
35 1 6 LEU H 1 6 LEU QB 3.180 . 3.180 2.192 1.985 2.457 . 0 0 "[ . 1 . 2 . 3]" 1
36 1 6 LEU H 1 6 LEU MD1 4.760 . 4.760 3.973 3.444 4.210 . 0 0 "[ . 1 . 2 . 3]" 1
37 1 6 LEU H 1 6 LEU QD 4.180 . 4.180 3.247 2.339 3.824 . 0 0 "[ . 1 . 2 . 3]" 1
38 1 6 LEU H 1 6 LEU MD2 4.760 . 4.760 3.628 2.359 4.405 . 0 0 "[ . 1 . 2 . 3]" 1
39 1 6 LEU H 1 6 LEU HG 4.680 . 4.680 3.958 2.356 4.566 . 0 0 "[ . 1 . 2 . 3]" 1
40 1 6 LEU H 1 7 TRP H 3.500 . 3.500 2.615 2.447 2.866 . 0 0 "[ . 1 . 2 . 3]" 1
41 1 6 LEU H 1 7 TRP QB 5.500 . 5.500 4.339 4.149 4.563 . 0 0 "[ . 1 . 2 . 3]" 1
42 1 6 LEU HA 1 6 LEU QD 4.250 . 4.250 2.332 1.935 3.147 . 0 0 "[ . 1 . 2 . 3]" 1
43 1 6 LEU HA 1 9 LYS H 4.200 . 4.200 3.475 3.204 3.675 . 0 0 "[ . 1 . 2 . 3]" 1
44 1 6 LEU HA 1 9 LYS QB 4.460 . 4.460 2.644 2.336 3.169 . 0 0 "[ . 1 . 2 . 3]" 1
45 1 6 LEU HA 1 10 LEU H 4.940 . 4.940 4.497 4.126 4.992 0.052 18 0 "[ . 1 . 2 . 3]" 1
46 1 6 LEU QB 1 7 TRP H 3.490 . 3.490 2.535 2.362 2.714 . 0 0 "[ . 1 . 2 . 3]" 1
47 1 6 LEU QB 1 7 TRP QB 4.680 . 4.680 3.811 3.621 3.948 . 0 0 "[ . 1 . 2 . 3]" 1
48 1 6 LEU QB 1 7 TRP HD1 5.500 . 5.500 5.565 5.387 5.801 0.301 8 0 "[ . 1 . 2 . 3]" 1
49 1 6 LEU QB 1 9 LYS H 5.320 . 5.320 4.853 4.546 5.117 . 0 0 "[ . 1 . 2 . 3]" 1
50 1 6 LEU QD 1 9 LYS H 5.440 . 5.440 4.610 4.244 5.024 . 0 0 "[ . 1 . 2 . 3]" 1
51 1 6 LEU QD 1 10 LEU H 5.440 . 5.440 4.539 3.685 5.575 0.135 18 0 "[ . 1 . 2 . 3]" 1
52 1 7 TRP H 1 7 TRP QB 3.120 . 3.120 2.204 2.107 2.268 . 0 0 "[ . 1 . 2 . 3]" 1
53 1 7 TRP H 1 7 TRP HD1 4.870 . 4.870 4.759 4.544 4.902 0.032 22 0 "[ . 1 . 2 . 3]" 1
54 1 7 TRP H 1 8 LYS H 3.570 . 3.570 2.824 2.691 2.952 . 0 0 "[ . 1 . 2 . 3]" 1
55 1 7 TRP H 1 9 LYS H 4.770 . 4.770 4.029 3.886 4.306 . 0 0 "[ . 1 . 2 . 3]" 1
56 1 7 TRP HA 1 7 TRP HD1 3.930 . 3.930 3.307 3.144 3.518 . 0 0 "[ . 1 . 2 . 3]" 1
57 1 7 TRP HA 1 7 TRP HE3 4.270 . 4.270 4.226 4.137 4.293 0.023 24 0 "[ . 1 . 2 . 3]" 1
58 1 7 TRP HA 1 10 LEU H 4.160 . 4.160 3.561 3.362 3.975 . 0 0 "[ . 1 . 2 . 3]" 1
59 1 7 TRP HA 1 11 LYS H 5.190 . 5.190 4.530 4.142 4.977 . 0 0 "[ . 1 . 2 . 3]" 1
60 1 7 TRP QB 1 7 TRP HD1 3.560 . 3.560 2.557 2.423 2.639 . 0 0 "[ . 1 . 2 . 3]" 1
61 1 7 TRP QB 1 7 TRP HE3 3.680 . 3.680 2.643 2.508 2.764 . 0 0 "[ . 1 . 2 . 3]" 1
62 1 7 TRP QB 1 7 TRP HZ3 5.500 . 5.500 4.895 4.795 4.983 . 0 0 "[ . 1 . 2 . 3]" 1
63 1 7 TRP QB 1 8 LYS H 3.630 . 3.630 2.492 2.372 2.618 . 0 0 "[ . 1 . 2 . 3]" 1
64 1 7 TRP QB 1 8 LYS HG3 5.500 . 5.500 3.593 3.168 4.708 . 0 0 "[ . 1 . 2 . 3]" 1
65 1 7 TRP QB 1 10 LEU QD 5.500 . 5.500 3.768 3.576 4.038 . 0 0 "[ . 1 . 2 . 3]" 1
66 1 7 TRP HD1 1 10 LEU QD 4.460 . 4.460 3.345 2.916 3.872 . 0 0 "[ . 1 . 2 . 3]" 1
67 1 7 TRP HE1 1 10 LEU QD 5.150 . 5.150 3.552 2.769 4.259 . 0 0 "[ . 1 . 2 . 3]" 1
68 1 7 TRP HE3 1 8 LYS HG2 4.730 . 4.730 2.493 2.080 2.901 . 0 0 "[ . 1 . 2 . 3]" 1
69 1 7 TRP HE3 1 10 LEU QD 4.530 . 4.530 4.554 4.263 4.810 0.280 21 0 "[ . 1 . 2 . 3]" 1
70 1 7 TRP HE3 1 10 LEU HG 5.130 . 5.130 4.995 4.592 5.212 0.082 10 0 "[ . 1 . 2 . 3]" 1
71 1 7 TRP HE3 1 11 LYS QD 4.810 . 4.810 4.383 3.845 4.883 0.073 24 0 "[ . 1 . 2 . 3]" 1
72 1 7 TRP HH2 1 8 LYS HA 5.500 . 5.500 5.506 5.244 5.682 0.182 13 0 "[ . 1 . 2 . 3]" 1
73 1 7 TRP HH2 1 8 LYS HG2 5.500 . 5.500 5.426 5.060 5.583 0.083 6 0 "[ . 1 . 2 . 3]" 1
74 1 7 TRP HH2 1 11 LYS QB 5.250 . 5.250 3.991 3.385 5.089 . 0 0 "[ . 1 . 2 . 3]" 1
75 1 7 TRP HH2 1 11 LYS QD 4.720 . 4.720 2.822 2.266 4.012 . 0 0 "[ . 1 . 2 . 3]" 1
76 1 7 TRP HH2 1 11 LYS QG 5.500 . 5.500 3.625 2.555 4.626 . 0 0 "[ . 1 . 2 . 3]" 1
77 1 7 TRP HZ2 1 10 LEU QD 5.500 . 5.500 4.289 3.416 4.860 . 0 0 "[ . 1 . 2 . 3]" 1
78 1 7 TRP HZ3 1 8 LYS HA 5.500 . 5.500 3.415 3.236 3.708 . 0 0 "[ . 1 . 2 . 3]" 1
79 1 7 TRP HZ3 1 8 LYS HG2 5.500 . 5.500 2.968 2.594 3.182 . 0 0 "[ . 1 . 2 . 3]" 1
80 1 7 TRP HZ3 1 10 LEU QD 4.940 . 4.940 5.176 4.846 5.441 0.501 20 1 "[ . 1 . + . 3]" 1
81 1 7 TRP HZ3 1 11 LYS QB 5.500 . 5.500 3.047 2.643 4.076 . 0 0 "[ . 1 . 2 . 3]" 1
82 1 7 TRP HZ3 1 11 LYS QD 5.320 . 5.320 2.740 2.027 3.696 . 0 0 "[ . 1 . 2 . 3]" 1
83 1 8 LYS H 1 8 LYS QB 3.340 . 3.340 2.340 2.152 2.449 . 0 0 "[ . 1 . 2 . 3]" 1
84 1 8 LYS H 1 8 LYS QD 4.890 . 4.890 4.227 3.479 4.612 . 0 0 "[ . 1 . 2 . 3]" 1
85 1 8 LYS H 1 8 LYS HG2 4.570 . 4.570 3.603 2.858 4.005 . 0 0 "[ . 1 . 2 . 3]" 1
86 1 8 LYS H 1 8 LYS HG3 3.750 . 3.750 2.764 2.354 3.466 . 0 0 "[ . 1 . 2 . 3]" 1
87 1 8 LYS H 1 9 LYS H 3.540 . 3.540 2.631 2.530 2.802 . 0 0 "[ . 1 . 2 . 3]" 1
88 1 8 LYS H 1 10 LEU H 5.220 . 5.220 4.349 4.105 4.581 . 0 0 "[ . 1 . 2 . 3]" 1
89 1 8 LYS H 1 10 LEU QD 5.490 . 5.490 4.889 4.728 5.169 . 0 0 "[ . 1 . 2 . 3]" 1
90 1 8 LYS HA 1 8 LYS HG2 3.870 . 3.870 2.308 1.990 2.653 . 0 0 "[ . 1 . 2 . 3]" 1
91 1 8 LYS HA 1 10 LEU H 5.430 . 5.430 4.196 3.879 4.481 . 0 0 "[ . 1 . 2 . 3]" 1
92 1 8 LYS HA 1 11 LYS QB 3.570 . 3.570 2.371 2.060 2.966 . 0 0 "[ . 1 . 2 . 3]" 1
93 1 8 LYS HA 1 11 LYS QD 4.680 . 4.680 4.107 3.236 4.797 0.117 30 0 "[ . 1 . 2 . 3]" 1
94 1 8 LYS QB 1 9 LYS H 3.680 . 3.680 2.995 2.728 3.237 . 0 0 "[ . 1 . 2 . 3]" 1
95 1 9 LYS H 1 9 LYS QB 3.110 . 3.110 2.277 2.035 2.544 . 0 0 "[ . 1 . 2 . 3]" 1
96 1 9 LYS H 1 9 LYS QG 4.790 . 4.790 3.363 2.305 4.101 . 0 0 "[ . 1 . 2 . 3]" 1
97 1 9 LYS H 1 10 LEU H 3.390 . 3.390 2.717 2.545 2.907 . 0 0 "[ . 1 . 2 . 3]" 1
98 1 9 LYS H 1 10 LEU HG 5.500 . 5.500 4.946 4.205 5.548 0.048 13 0 "[ . 1 . 2 . 3]" 1
99 1 9 LYS H 1 11 LYS H 5.230 . 5.230 4.022 3.797 4.392 . 0 0 "[ . 1 . 2 . 3]" 1
100 1 9 LYS H 1 11 LYS QB 5.310 . 5.310 4.814 4.553 5.297 . 0 0 "[ . 1 . 2 . 3]" 1
101 1 9 LYS HA 1 11 LYS H 4.760 . 4.760 4.334 4.059 4.633 . 0 0 "[ . 1 . 2 . 3]" 1
102 1 9 LYS QB 1 10 LEU H 3.480 . 3.480 2.665 2.417 2.968 . 0 0 "[ . 1 . 2 . 3]" 1
103 1 9 LYS QB 1 11 LYS H 5.050 . 5.050 4.656 4.436 4.890 . 0 0 "[ . 1 . 2 . 3]" 1
104 1 10 LEU H 1 10 LEU QB 3.530 . 3.530 2.365 2.024 2.758 . 0 0 "[ . 1 . 2 . 3]" 1
105 1 10 LEU H 1 10 LEU QD 4.030 . 4.030 3.169 2.800 3.403 . 0 0 "[ . 1 . 2 . 3]" 1
106 1 10 LEU H 1 10 LEU HG 3.200 . 3.200 2.828 2.131 3.342 0.142 13 0 "[ . 1 . 2 . 3]" 1
107 1 10 LEU H 1 11 LYS H 3.640 . 3.640 2.570 2.434 2.706 . 0 0 "[ . 1 . 2 . 3]" 1
108 1 10 LEU H 1 12 LYS H 5.330 . 5.330 4.086 3.819 4.265 . 0 0 "[ . 1 . 2 . 3]" 1
109 1 10 LEU HA 1 10 LEU QD 3.500 . 3.500 3.346 3.110 3.494 . 0 0 "[ . 1 . 2 . 3]" 1
110 1 10 LEU HA 1 13 ILE H 3.940 . 3.940 3.471 3.176 3.725 . 0 0 "[ . 1 . 2 . 3]" 1
111 1 10 LEU HA 1 13 ILE QG 5.010 . 5.010 2.825 2.191 3.544 . 0 0 "[ . 1 . 2 . 3]" 1
112 1 10 LEU QD 1 11 LYS H 4.600 . 4.600 3.024 2.443 3.459 . 0 0 "[ . 1 . 2 . 3]" 1
113 1 10 LEU QD 1 11 LYS HA 4.230 . 4.230 2.944 2.684 3.282 . 0 0 "[ . 1 . 2 . 3]" 1
114 1 10 LEU QD 1 12 LYS H 5.500 . 5.500 4.690 4.468 4.898 . 0 0 "[ . 1 . 2 . 3]" 1
115 1 10 LEU HG 1 11 LYS H 3.900 . 3.900 2.494 2.119 3.003 . 0 0 "[ . 1 . 2 . 3]" 1
116 1 10 LEU HG 1 12 LYS H 5.500 . 5.500 4.989 4.642 5.488 . 0 0 "[ . 1 . 2 . 3]" 1
117 1 11 LYS H 1 11 LYS QB 3.270 . 3.270 2.224 2.033 2.356 . 0 0 "[ . 1 . 2 . 3]" 1
118 1 11 LYS H 1 11 LYS QG 4.140 . 4.140 3.932 2.577 4.128 . 0 0 "[ . 1 . 2 . 3]" 1
119 1 11 LYS H 1 12 LYS H 3.620 . 3.620 2.668 2.551 2.813 . 0 0 "[ . 1 . 2 . 3]" 1
120 1 11 LYS H 1 12 LYS QB 5.470 . 5.470 4.513 4.172 4.960 . 0 0 "[ . 1 . 2 . 3]" 1
121 1 11 LYS HA 1 11 LYS QD 4.130 . 4.130 3.147 1.978 4.134 0.004 4 0 "[ . 1 . 2 . 3]" 1
122 1 11 LYS HA 1 14 ILE H 4.190 . 4.190 3.341 2.957 3.638 . 0 0 "[ . 1 . 2 . 3]" 1
123 1 11 LYS HA 1 14 ILE HB 3.850 . 3.850 3.126 2.446 3.635 . 0 0 "[ . 1 . 2 . 3]" 1
124 1 11 LYS HA 1 14 ILE QG 3.860 . 3.860 2.958 2.137 3.726 . 0 0 "[ . 1 . 2 . 3]" 1
125 1 11 LYS QB 1 12 LYS H 3.850 . 3.850 2.806 2.644 3.139 . 0 0 "[ . 1 . 2 . 3]" 1
126 1 11 LYS QB 1 13 ILE H 5.110 . 5.110 4.787 4.560 4.964 . 0 0 "[ . 1 . 2 . 3]" 1
127 1 11 LYS QG 1 12 LYS H 5.170 . 5.170 4.104 3.803 4.528 . 0 0 "[ . 1 . 2 . 3]" 1
128 1 12 LYS H 1 12 LYS QB 3.090 . 3.090 2.283 1.976 2.616 . 0 0 "[ . 1 . 2 . 3]" 1
129 1 12 LYS H 1 12 LYS HG2 4.720 . 4.720 4.099 2.219 4.626 . 0 0 "[ . 1 . 2 . 3]" 1
130 1 12 LYS H 1 12 LYS HG3 4.720 . 4.720 3.915 2.101 4.613 . 0 0 "[ . 1 . 2 . 3]" 1
131 1 12 LYS H 1 13 ILE H 3.490 . 3.490 2.728 2.628 2.864 . 0 0 "[ . 1 . 2 . 3]" 1
132 1 12 LYS H 1 13 ILE MD 5.500 . 5.500 4.881 4.459 5.115 . 0 0 "[ . 1 . 2 . 3]" 1
133 1 12 LYS H 1 13 ILE QG 5.340 . 5.340 4.056 3.811 4.416 . 0 0 "[ . 1 . 2 . 3]" 1
134 1 12 LYS H 1 14 ILE H 5.270 . 5.270 4.253 3.977 4.469 . 0 0 "[ . 1 . 2 . 3]" 1
135 1 12 LYS HA 1 14 ILE H 4.590 . 4.590 4.245 4.003 4.552 . 0 0 "[ . 1 . 2 . 3]" 1
136 1 12 LYS HA 1 15 ALA H 4.370 . 4.370 3.264 2.820 3.701 . 0 0 "[ . 1 . 2 . 3]" 1
137 1 12 LYS HA 1 15 ALA MB 3.920 . 3.920 2.616 2.104 3.660 . 0 0 "[ . 1 . 2 . 3]" 1
138 1 12 LYS QB 1 13 ILE H 3.690 . 3.690 2.834 2.546 3.695 0.005 27 0 "[ . 1 . 2 . 3]" 1
139 1 12 LYS QG 1 13 ILE H 4.790 . 4.790 3.855 2.462 4.528 . 0 0 "[ . 1 . 2 . 3]" 1
140 1 12 LYS QG 1 13 ILE MD 5.000 . 5.000 4.611 3.603 5.400 0.400 30 0 "[ . 1 . 2 . 3]" 1
141 1 12 LYS HG2 1 13 ILE H 5.500 . 5.500 4.337 2.839 5.200 . 0 0 "[ . 1 . 2 . 3]" 1
142 1 12 LYS HG3 1 13 ILE H 5.500 . 5.500 4.569 2.493 5.321 . 0 0 "[ . 1 . 2 . 3]" 1
143 1 13 ILE H 1 13 ILE HB 3.320 . 3.320 2.571 2.414 2.903 . 0 0 "[ . 1 . 2 . 3]" 1
144 1 13 ILE H 1 13 ILE MD 4.220 . 4.220 3.206 2.809 3.472 . 0 0 "[ . 1 . 2 . 3]" 1
145 1 13 ILE H 1 13 ILE HG12 3.960 . 3.960 2.727 1.957 3.698 . 0 0 "[ . 1 . 2 . 3]" 1
146 1 13 ILE H 1 13 ILE QG 3.270 . 3.270 2.055 1.875 2.302 . 0 0 "[ . 1 . 2 . 3]" 1
147 1 13 ILE H 1 13 ILE HG13 3.960 . 3.960 2.883 1.885 3.714 . 0 0 "[ . 1 . 2 . 3]" 1
148 1 13 ILE H 1 13 ILE MG 4.110 . 4.110 3.811 3.769 3.866 . 0 0 "[ . 1 . 2 . 3]" 1
149 1 13 ILE H 1 14 ILE H 3.630 . 3.630 2.570 2.386 2.743 . 0 0 "[ . 1 . 2 . 3]" 1
150 1 13 ILE HA 1 13 ILE MD 4.490 . 4.490 3.031 2.111 4.010 . 0 0 "[ . 1 . 2 . 3]" 1
151 1 13 ILE HA 1 13 ILE HG12 3.840 . 3.840 2.991 2.587 3.425 . 0 0 "[ . 1 . 2 . 3]" 1
152 1 13 ILE HA 1 13 ILE HG13 3.840 . 3.840 3.398 2.708 3.899 0.059 8 0 "[ . 1 . 2 . 3]" 1
153 1 13 ILE HA 1 13 ILE MG 3.360 . 3.360 2.410 2.155 2.506 . 0 0 "[ . 1 . 2 . 3]" 1
154 1 13 ILE HB 1 14 ILE H 3.680 . 3.680 2.739 2.578 2.945 . 0 0 "[ . 1 . 2 . 3]" 1
155 1 13 ILE HB 1 14 ILE MD 4.560 . 4.560 3.778 3.201 4.587 0.027 21 0 "[ . 1 . 2 . 3]" 1
156 1 13 ILE MG 1 14 ILE H 4.230 . 4.230 3.659 3.470 3.955 . 0 0 "[ . 1 . 2 . 3]" 1
157 1 14 ILE H 1 14 ILE HB 3.370 . 3.370 2.545 2.340 2.626 . 0 0 "[ . 1 . 2 . 3]" 1
158 1 14 ILE H 1 14 ILE MD 3.910 . 3.910 3.288 3.018 3.569 . 0 0 "[ . 1 . 2 . 3]" 1
159 1 14 ILE H 1 14 ILE HG12 3.850 . 3.850 2.567 1.954 3.602 . 0 0 "[ . 1 . 2 . 3]" 1
160 1 14 ILE H 1 14 ILE QG 3.340 . 3.340 2.096 1.943 2.318 . 0 0 "[ . 1 . 2 . 3]" 1
161 1 14 ILE H 1 14 ILE HG13 3.850 . 3.850 3.107 2.021 3.765 . 0 0 "[ . 1 . 2 . 3]" 1
162 1 14 ILE H 1 15 ALA H 3.840 . 3.840 2.487 2.246 2.705 . 0 0 "[ . 1 . 2 . 3]" 1
163 1 14 ILE H 1 15 ALA MB 4.790 . 4.790 4.206 3.987 4.475 . 0 0 "[ . 1 . 2 . 3]" 1
164 1 14 ILE HA 1 14 ILE MD 4.280 . 4.280 2.784 2.104 3.985 . 0 0 "[ . 1 . 2 . 3]" 1
165 1 14 ILE HA 1 14 ILE QG 3.490 . 3.490 2.867 2.389 3.130 . 0 0 "[ . 1 . 2 . 3]" 1
166 1 14 ILE HA 1 14 ILE MG 3.370 . 3.370 2.407 2.334 2.582 . 0 0 "[ . 1 . 2 . 3]" 1
167 1 14 ILE HB 1 15 ALA H 3.510 . 3.510 2.759 2.550 3.616 0.106 13 0 "[ . 1 . 2 . 3]" 1
168 1 14 ILE MD 1 15 ALA H 5.500 . 5.500 4.648 4.380 4.928 . 0 0 "[ . 1 . 2 . 3]" 1
169 1 14 ILE QG 1 15 ALA H 4.730 . 4.730 3.960 3.723 4.320 . 0 0 "[ . 1 . 2 . 3]" 1
170 1 14 ILE MG 1 15 ALA H 4.220 . 4.220 3.697 3.461 4.260 0.040 13 0 "[ . 1 . 2 . 3]" 1
171 1 15 ALA H 1 15 ALA MB 3.120 . 3.120 2.271 2.155 2.646 . 0 0 "[ . 1 . 2 . 3]" 1
172 1 15 ALA HA 1 16 LYS QB 4.600 . 4.600 4.342 3.760 4.664 0.064 19 0 "[ . 1 . 2 . 3]" 1
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