NMR Restraints Grid
| |
NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
429738 |
2jmy   |
15099 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2jmy
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 181
_Distance_constraint_stats_list.Viol_count 949
_Distance_constraint_stats_list.Viol_total 2594.312
_Distance_constraint_stats_list.Viol_max 1.031
_Distance_constraint_stats_list.Viol_rms 0.1018
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0397
_Distance_constraint_stats_list.Viol_average_violations_only 0.1439
_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 LYS 3.800 0.122 7 0 "[ . 1 . ]"
1 2 TRP 47.968 0.499 7 0 "[ . 1 . ]"
1 3 LYS 14.020 0.391 13 0 "[ . 1 . ]"
1 4 LEU 20.419 0.391 13 0 "[ . 1 . ]"
1 5 PHE 16.488 0.320 13 0 "[ . 1 . ]"
1 6 LYS 21.421 0.670 16 3 "[ * . 1- .+ ]"
1 7 LYS 10.996 0.268 6 0 "[ . 1 . ]"
1 8 ILE 37.190 1.031 16 19 [**********-****+***]
1 9 GLY 20.158 1.031 16 19 [*************-*+***]
1 10 ALA 8.316 0.304 10 0 "[ . 1 . ]"
1 11 VAL 5.460 0.178 5 0 "[ . 1 . ]"
1 12 LEU 5.282 0.304 10 0 "[ . 1 . ]"
1 13 LYS 9.693 0.178 5 0 "[ . 1 . ]"
1 14 VAL 8.922 0.159 4 0 "[ . 1 . ]"
1 15 LEU 2.899 0.127 14 0 "[ . 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 LYS HA 1 1 LYS QB 2.601 . 2.601 2.228 2.151 2.540 . 0 0 "[ . 1 . ]" 1
2 1 1 LYS HA 1 2 TRP H 3.326 . 3.326 3.303 2.669 3.448 0.122 7 0 "[ . 1 . ]" 1
3 1 1 LYS HA 1 2 TRP HA 4.471 . 4.471 4.502 4.174 4.569 0.098 9 0 "[ . 1 . ]" 1
4 1 1 LYS QB 1 2 TRP H 3.319 . 3.319 3.171 2.064 3.410 0.091 13 0 "[ . 1 . ]" 1
5 1 1 LYS QB 1 2 TRP HE1 6.000 . 6.000 5.703 5.203 6.008 0.008 10 0 "[ . 1 . ]" 1
6 1 1 LYS QE 1 2 TRP H 6.000 . 6.000 4.226 3.072 5.049 . 0 0 "[ . 1 . ]" 1
7 1 1 LYS QE 1 2 TRP HD1 5.882 . 5.882 4.305 2.906 5.829 . 0 0 "[ . 1 . ]" 1
8 1 1 LYS QE 1 2 TRP HE1 6.000 . 6.000 3.988 2.574 5.243 . 0 0 "[ . 1 . ]" 1
9 1 1 LYS QE 1 2 TRP HZ2 6.000 . 6.000 4.868 2.276 6.002 0.002 19 0 "[ . 1 . ]" 1
10 1 1 LYS QG 1 2 TRP H 3.708 . 3.708 2.186 1.834 3.217 . 0 0 "[ . 1 . ]" 1
11 1 1 LYS QG 1 2 TRP HE1 6.000 . 6.000 3.782 3.263 4.464 . 0 0 "[ . 1 . ]" 1
12 1 1 LYS QG 1 2 TRP HE3 4.979 . 4.979 4.085 3.376 5.014 0.035 18 0 "[ . 1 . ]" 1
13 1 1 LYS QG 1 2 TRP HZ3 6.000 . 6.000 4.759 3.100 5.306 . 0 0 "[ . 1 . ]" 1
14 1 2 TRP H 1 2 TRP HD1 . . 3.576 3.812 3.790 3.831 0.255 4 0 "[ . 1 . ]" 1
15 1 2 TRP H 1 2 TRP HE1 6.000 . 6.000 4.281 4.260 4.299 . 0 0 "[ . 1 . ]" 1
16 1 2 TRP H 1 2 TRP HE3 . . 4.335 2.218 2.176 2.271 . 0 0 "[ . 1 . ]" 1
17 1 2 TRP H 1 3 LYS H 3.700 . 3.700 3.673 3.373 3.738 0.038 14 0 "[ . 1 . ]" 1
18 1 2 TRP H 1 3 LYS QB 6.000 . 6.000 5.581 5.122 5.861 . 0 0 "[ . 1 . ]" 1
19 1 2 TRP H 1 4 LEU H 5.016 . 5.016 3.850 3.347 3.998 . 0 0 "[ . 1 . ]" 1
20 1 2 TRP H 1 5 PHE H 6.000 . 6.000 3.648 3.556 3.759 . 0 0 "[ . 1 . ]" 1
21 1 2 TRP H 1 5 PHE QB 4.994 . 4.994 3.278 3.090 3.672 . 0 0 "[ . 1 . ]" 1
22 1 2 TRP HA 1 2 TRP HD1 4.100 . 4.100 4.416 4.385 4.438 0.338 14 0 "[ . 1 . ]" 1
23 1 2 TRP HA 1 2 TRP HE1 6.000 . 6.000 6.118 6.104 6.141 0.141 14 0 "[ . 1 . ]" 1
24 1 2 TRP HA 1 2 TRP HE3 2.855 . 2.855 3.310 3.289 3.354 0.499 7 0 "[ . 1 . ]" 1
25 1 2 TRP HA 1 2 TRP HZ3 5.500 . 5.500 5.601 5.582 5.675 0.175 8 0 "[ . 1 . ]" 1
26 1 2 TRP HA 1 3 LYS H 3.854 . 3.854 3.442 3.414 3.502 . 0 0 "[ . 1 . ]" 1
27 1 2 TRP HA 1 3 LYS HA 5.796 . 5.796 4.431 4.397 4.556 . 0 0 "[ . 1 . ]" 1
28 1 2 TRP HA 1 4 LEU H 5.126 . 5.126 4.450 4.043 4.548 . 0 0 "[ . 1 . ]" 1
29 1 2 TRP HA 1 5 PHE H 4.175 . 4.175 4.318 4.178 4.359 0.184 3 0 "[ . 1 . ]" 1
30 1 2 TRP HA 1 5 PHE QB 3.319 . 3.319 3.507 3.211 3.639 0.320 13 0 "[ . 1 . ]" 1
31 1 2 TRP HA 1 6 LYS H 5.350 . 5.350 5.303 4.880 5.387 0.037 14 0 "[ . 1 . ]" 1
32 1 2 TRP QB 1 2 TRP HD1 2.868 . 2.868 2.454 2.444 2.470 . 0 0 "[ . 1 . ]" 1
33 1 2 TRP QB 1 2 TRP HE3 2.963 . 2.963 2.946 2.865 2.977 0.014 6 0 "[ . 1 . ]" 1
34 1 2 TRP QB 1 2 TRP HZ3 4.735 . 4.735 4.987 4.872 5.019 0.284 6 0 "[ . 1 . ]" 1
35 1 2 TRP QB 1 3 LYS H 3.483 . 3.483 1.739 1.689 1.932 0.111 4 0 "[ . 1 . ]" 1
36 1 2 TRP QB 1 3 LYS HA 4.702 . 4.702 3.896 3.865 3.924 . 0 0 "[ . 1 . ]" 1
37 1 2 TRP QB 1 4 LEU H 5.327 . 5.327 3.734 3.659 3.941 . 0 0 "[ . 1 . ]" 1
38 1 2 TRP QB 1 5 PHE H 5.647 . 5.647 4.612 4.513 4.952 . 0 0 "[ . 1 . ]" 1
39 1 2 TRP QB 1 6 LYS H 6.000 . 6.000 5.702 5.489 5.749 . 0 0 "[ . 1 . ]" 1
40 1 2 TRP HD1 1 3 LYS H 5.500 . 5.500 4.687 4.618 4.739 . 0 0 "[ . 1 . ]" 1
41 1 2 TRP HE1 1 4 LEU QB 6.000 . 6.000 6.081 6.008 6.252 0.252 7 0 "[ . 1 . ]" 1
42 1 2 TRP HE3 1 3 LYS H 6.000 . 6.000 2.177 1.670 2.310 0.130 7 0 "[ . 1 . ]" 1
43 1 2 TRP HE3 1 3 LYS HA 4.674 . 4.674 3.923 3.606 3.997 . 0 0 "[ . 1 . ]" 1
44 1 2 TRP HE3 1 3 LYS QB 5.894 . 5.894 3.969 3.282 4.186 . 0 0 "[ . 1 . ]" 1
45 1 2 TRP HE3 1 4 LEU QD 5.388 . 5.388 4.129 3.334 4.468 . 0 0 "[ . 1 . ]" 1
46 1 2 TRP HE3 1 5 PHE H 6.000 . 6.000 2.192 1.989 2.995 . 0 0 "[ . 1 . ]" 1
47 1 2 TRP HE3 1 5 PHE HA 5.817 . 5.817 4.772 4.524 5.723 . 0 0 "[ . 1 . ]" 1
48 1 2 TRP HE3 1 5 PHE QB 3.505 . 3.505 3.197 3.016 3.761 0.256 12 0 "[ . 1 . ]" 1
49 1 2 TRP HE3 1 6 LYS H 6.000 . 6.000 4.104 4.013 4.448 . 0 0 "[ . 1 . ]" 1
50 1 2 TRP HE3 1 6 LYS QB 5.496 . 5.496 5.433 5.115 5.529 0.033 14 0 "[ . 1 . ]" 1
51 1 2 TRP HE3 1 6 LYS QG 4.771 . 4.771 4.864 4.832 4.893 0.122 18 0 "[ . 1 . ]" 1
52 1 2 TRP HH2 1 2 TRP HZ3 . . 2.531 2.462 2.458 2.466 . 0 0 "[ . 1 . ]" 1
53 1 2 TRP HZ2 1 4 LEU QB 6.000 . 6.000 4.647 4.550 4.994 . 0 0 "[ . 1 . ]" 1
54 1 2 TRP HZ3 1 3 LYS HA 5.649 . 5.649 5.566 4.985 5.697 0.048 4 0 "[ . 1 . ]" 1
55 1 2 TRP HZ3 1 4 LEU QB 5.448 . 5.448 1.721 1.619 1.761 0.181 7 0 "[ . 1 . ]" 1
56 1 2 TRP HZ3 1 5 PHE QB 4.737 . 4.737 3.756 3.405 5.008 0.271 7 0 "[ . 1 . ]" 1
57 1 3 LYS H 1 3 LYS HA . . 2.827 2.865 2.845 2.871 0.044 9 0 "[ . 1 . ]" 1
58 1 3 LYS H 1 3 LYS QB 2.952 . 2.952 2.305 2.085 2.511 . 0 0 "[ . 1 . ]" 1
59 1 3 LYS H 1 4 LEU HA 4.794 . 4.794 4.926 4.896 5.008 0.214 8 0 "[ . 1 . ]" 1
60 1 3 LYS H 1 4 LEU QB 3.878 . 3.878 3.935 3.900 4.075 0.197 12 0 "[ . 1 . ]" 1
61 1 3 LYS H 1 5 PHE H 4.867 . 4.867 3.777 3.661 4.243 . 0 0 "[ . 1 . ]" 1
62 1 3 LYS H 1 5 PHE QB 5.211 . 5.211 4.624 4.561 4.727 . 0 0 "[ . 1 . ]" 1
63 1 3 LYS HA 1 3 LYS QB 2.529 . 2.529 2.425 2.328 2.508 . 0 0 "[ . 1 . ]" 1
64 1 3 LYS HA 1 4 LEU H . . 2.827 3.183 3.099 3.218 0.391 13 0 "[ . 1 . ]" 1
65 1 3 LYS HA 1 5 PHE H 4.336 . 4.336 3.988 3.908 4.241 . 0 0 "[ . 1 . ]" 1
66 1 3 LYS HA 1 6 LYS QG 3.090 . 3.090 1.970 1.844 2.035 . 0 0 "[ . 1 . ]" 1
67 1 3 LYS QB 1 4 LEU H 3.331 . 3.331 3.197 3.097 3.410 0.079 8 0 "[ . 1 . ]" 1
68 1 3 LYS QB 1 5 PHE H 5.391 . 5.391 4.783 4.711 5.042 . 0 0 "[ . 1 . ]" 1
69 1 4 LEU H 1 4 LEU QB . . 2.740 2.199 2.134 2.221 . 0 0 "[ . 1 . ]" 1
70 1 4 LEU H 1 4 LEU QD . . 4.779 3.335 2.931 3.733 . 0 0 "[ . 1 . ]" 1
71 1 4 LEU H 1 5 PHE H 3.381 . 3.381 2.002 1.964 2.051 . 0 0 "[ . 1 . ]" 1
72 1 4 LEU H 1 5 PHE HA 5.404 . 5.404 4.684 4.652 4.725 . 0 0 "[ . 1 . ]" 1
73 1 4 LEU H 1 5 PHE QB 4.380 . 4.380 3.700 3.264 3.879 . 0 0 "[ . 1 . ]" 1
74 1 4 LEU HA 1 4 LEU QD 3.241 . 3.241 2.490 1.873 2.907 . 0 0 "[ . 1 . ]" 1
75 1 4 LEU HA 1 4 LEU HG 2.901 . 2.901 2.354 2.075 2.867 . 0 0 "[ . 1 . ]" 1
76 1 4 LEU HA 1 5 PHE H . . 4.009 3.467 3.418 3.489 . 0 0 "[ . 1 . ]" 1
77 1 4 LEU HA 1 6 LYS H 5.003 . 5.003 3.549 3.461 3.910 . 0 0 "[ . 1 . ]" 1
78 1 4 LEU HA 1 7 LYS QB . . 3.748 2.055 1.902 2.497 . 0 0 "[ . 1 . ]" 1
79 1 4 LEU HA 1 8 ILE H 5.524 . 5.524 3.954 3.815 4.370 . 0 0 "[ . 1 . ]" 1
80 1 4 LEU QB 1 5 PHE H . . 3.334 2.854 2.274 2.999 . 0 0 "[ . 1 . ]" 1
81 1 4 LEU QB 1 6 LYS H 4.042 . 4.042 4.233 4.062 4.275 0.233 6 0 "[ . 1 . ]" 1
82 1 4 LEU QB 1 7 LYS H 3.800 . 3.800 3.967 3.941 4.011 0.211 8 0 "[ . 1 . ]" 1
83 1 4 LEU QB 1 8 ILE H 5.263 . 5.263 4.366 4.253 4.639 . 0 0 "[ . 1 . ]" 1
84 1 4 LEU QD 1 5 PHE H . . 4.571 4.170 3.723 4.324 . 0 0 "[ . 1 . ]" 1
85 1 5 PHE H 1 5 PHE QB . . 2.954 2.132 1.821 2.255 . 0 0 "[ . 1 . ]" 1
86 1 5 PHE H 1 5 PHE QD 4.304 . 4.304 3.978 3.326 4.187 . 0 0 "[ . 1 . ]" 1
87 1 5 PHE H 1 6 LYS H 3.586 . 3.586 2.342 2.296 2.502 . 0 0 "[ . 1 . ]" 1
88 1 5 PHE H 1 6 LYS QB 4.220 . 4.220 4.322 4.309 4.351 0.131 7 0 "[ . 1 . ]" 1
89 1 5 PHE H 1 6 LYS QG 6.000 . 6.000 4.040 3.910 4.497 . 0 0 "[ . 1 . ]" 1
90 1 5 PHE H 1 7 LYS H 4.653 . 4.653 3.599 3.564 3.642 . 0 0 "[ . 1 . ]" 1
91 1 5 PHE H 1 8 ILE HB 4.783 . 4.783 4.800 4.743 4.828 0.045 13 0 "[ . 1 . ]" 1
92 1 5 PHE HA 1 5 PHE QD 2.900 . 2.900 2.892 2.641 2.979 0.079 10 0 "[ . 1 . ]" 1
93 1 5 PHE HA 1 6 LYS H . . 3.240 3.364 3.341 3.407 0.167 12 0 "[ . 1 . ]" 1
94 1 5 PHE HA 1 8 ILE HB 4.700 . 4.700 2.422 2.216 2.552 . 0 0 "[ . 1 . ]" 1
95 1 5 PHE HA 1 8 ILE QG 6.000 . 6.000 3.875 3.154 4.350 . 0 0 "[ . 1 . ]" 1
96 1 5 PHE HA 1 9 GLY H 4.701 . 4.701 3.983 3.730 4.379 . 0 0 "[ . 1 . ]" 1
97 1 5 PHE QB 1 5 PHE QD 2.846 . 2.846 2.127 2.118 2.137 . 0 0 "[ . 1 . ]" 1
98 1 5 PHE QB 1 6 LYS H 3.317 . 3.317 2.767 2.572 2.873 . 0 0 "[ . 1 . ]" 1
99 1 5 PHE QB 1 6 LYS HA 4.315 . 4.315 4.236 3.817 4.333 0.018 4 0 "[ . 1 . ]" 1
100 1 5 PHE QB 1 7 LYS H 5.167 . 5.167 4.511 4.286 4.573 . 0 0 "[ . 1 . ]" 1
101 1 5 PHE QB 1 8 ILE H 4.590 . 4.590 4.745 4.642 4.785 0.195 9 0 "[ . 1 . ]" 1
102 1 5 PHE QB 1 9 GLY H 5.763 . 5.763 5.219 4.991 5.355 . 0 0 "[ . 1 . ]" 1
103 1 5 PHE QD 1 6 LYS H 6.000 . 6.000 3.718 3.469 4.489 . 0 0 "[ . 1 . ]" 1
104 1 6 LYS H 1 6 LYS HA . . 2.633 2.847 2.822 2.856 0.223 13 0 "[ . 1 . ]" 1
105 1 6 LYS H 1 6 LYS QB 2.721 . 2.721 2.413 2.183 2.469 . 0 0 "[ . 1 . ]" 1
106 1 6 LYS H 1 6 LYS QG 3.034 . 3.034 2.518 2.448 2.797 . 0 0 "[ . 1 . ]" 1
107 1 6 LYS HA 1 8 ILE QG 6.000 . 6.000 6.328 6.012 6.670 0.670 16 3 "[ * . 1- .+ ]" 1
108 1 6 LYS HA 1 9 GLY H . . 3.834 3.339 3.094 3.501 . 0 0 "[ . 1 . ]" 1
109 1 6 LYS QB 1 9 GLY H 5.035 . 5.035 4.920 4.705 5.056 0.021 8 0 "[ . 1 . ]" 1
110 1 6 LYS QG 1 7 LYS H 3.406 . 3.406 2.312 2.210 2.726 . 0 0 "[ . 1 . ]" 1
111 1 6 LYS QG 1 7 LYS HA 3.285 . 3.285 3.317 3.169 3.352 0.067 9 0 "[ . 1 . ]" 1
112 1 7 LYS H 1 7 LYS HA 3.010 . 3.010 2.903 2.891 2.919 . 0 0 "[ . 1 . ]" 1
113 1 7 LYS HA 1 7 LYS QB . . 2.760 2.367 2.152 2.521 . 0 0 "[ . 1 . ]" 1
114 1 7 LYS HA 1 7 LYS QG 3.175 . 3.175 2.630 2.140 3.339 0.164 9 0 "[ . 1 . ]" 1
115 1 7 LYS HA 1 8 ILE H . . 3.240 3.332 3.293 3.355 0.115 2 0 "[ . 1 . ]" 1
116 1 7 LYS HA 1 8 ILE HA 4.237 . 4.237 4.491 4.478 4.505 0.268 6 0 "[ . 1 . ]" 1
117 1 7 LYS HA 1 9 GLY H 4.256 . 4.256 4.225 4.105 4.277 0.021 10 0 "[ . 1 . ]" 1
118 1 7 LYS HA 1 10 ALA H 3.657 . 3.657 3.568 3.396 3.676 0.019 18 0 "[ . 1 . ]" 1
119 1 7 LYS HA 1 10 ALA MB 3.365 . 3.365 2.985 2.793 3.254 . 0 0 "[ . 1 . ]" 1
120 1 7 LYS QE 1 8 ILE HA 4.237 . 4.237 3.917 2.939 4.261 0.024 18 0 "[ . 1 . ]" 1
121 1 8 ILE H 1 8 ILE HB 2.995 . 2.995 2.371 2.321 2.398 . 0 0 "[ . 1 . ]" 1
122 1 8 ILE H 1 9 GLY H . . 3.382 2.131 2.033 2.202 . 0 0 "[ . 1 . ]" 1
123 1 8 ILE HA 1 9 GLY H 3.263 . 3.263 3.420 3.411 3.432 0.169 5 0 "[ . 1 . ]" 1
124 1 8 ILE HA 1 10 ALA H 4.067 . 4.067 4.118 4.096 4.129 0.062 5 0 "[ . 1 . ]" 1
125 1 8 ILE HA 1 11 VAL H . . 3.780 3.266 3.031 3.487 . 0 0 "[ . 1 . ]" 1
126 1 8 ILE HA 1 11 VAL HB 3.601 . 3.601 3.006 2.153 3.346 . 0 0 "[ . 1 . ]" 1
127 1 8 ILE HA 1 11 VAL QG 3.894 . 3.894 2.374 1.981 3.047 . 0 0 "[ . 1 . ]" 1
128 1 8 ILE HB 1 9 GLY H 3.245 . 3.245 2.943 2.858 3.024 . 0 0 "[ . 1 . ]" 1
129 1 8 ILE QG 1 9 GLY H 3.397 . 3.397 4.295 4.223 4.428 1.031 16 19 [*************-*+***] 1
130 1 9 GLY H 1 10 ALA H . . 3.256 2.517 2.453 2.648 . 0 0 "[ . 1 . ]" 1
131 1 9 GLY H 1 10 ALA HA 6.000 . 6.000 5.115 5.052 5.237 . 0 0 "[ . 1 . ]" 1
132 1 9 GLY H 1 10 ALA MB 4.846 . 4.846 4.221 4.159 4.342 . 0 0 "[ . 1 . ]" 1
133 1 9 GLY H 1 11 VAL H 5.131 . 5.131 3.955 3.832 4.101 . 0 0 "[ . 1 . ]" 1
134 1 9 GLY H 1 11 VAL QG 5.276 . 5.276 4.591 4.400 4.817 . 0 0 "[ . 1 . ]" 1
135 1 9 GLY QA 1 10 ALA H . . 3.386 2.776 2.722 2.821 . 0 0 "[ . 1 . ]" 1
136 1 9 GLY QA 1 12 LEU H 4.035 . 4.035 3.389 3.308 3.533 . 0 0 "[ . 1 . ]" 1
137 1 9 GLY QA 1 12 LEU QB 3.685 . 3.685 2.896 2.530 3.440 . 0 0 "[ . 1 . ]" 1
138 1 10 ALA H 1 10 ALA HA 2.801 . 2.801 2.851 2.836 2.859 0.058 5 0 "[ . 1 . ]" 1
139 1 10 ALA H 1 10 ALA MB 2.827 . 2.827 2.158 2.140 2.188 . 0 0 "[ . 1 . ]" 1
140 1 10 ALA H 1 11 VAL H 3.443 . 3.443 2.477 2.424 2.525 . 0 0 "[ . 1 . ]" 1
141 1 10 ALA HA 1 11 VAL H 3.678 . 3.678 3.513 3.486 3.543 . 0 0 "[ . 1 . ]" 1
142 1 10 ALA HA 1 12 LEU QB 3.282 . 3.282 3.556 3.514 3.586 0.304 10 0 "[ . 1 . ]" 1
143 1 10 ALA HA 1 13 LYS QB 3.627 . 3.627 2.895 2.674 3.036 . 0 0 "[ . 1 . ]" 1
144 1 10 ALA MB 1 11 VAL H 3.010 . 3.010 2.855 2.782 2.936 . 0 0 "[ . 1 . ]" 1
145 1 10 ALA MB 1 11 VAL HA 4.727 . 4.727 3.847 3.811 3.876 . 0 0 "[ . 1 . ]" 1
146 1 10 ALA MB 1 14 VAL H 4.235 . 4.235 4.297 4.276 4.312 0.077 10 0 "[ . 1 . ]" 1
147 1 11 VAL H 1 11 VAL HA . . 2.999 2.801 2.790 2.805 . 0 0 "[ . 1 . ]" 1
148 1 11 VAL H 1 11 VAL HB 2.804 . 2.804 2.554 2.140 2.625 . 0 0 "[ . 1 . ]" 1
149 1 11 VAL H 1 12 LEU H . . 3.122 2.525 2.497 2.560 . 0 0 "[ . 1 . ]" 1
150 1 11 VAL HA 1 11 VAL HB 3.015 . 3.015 3.003 2.777 3.032 0.017 10 0 "[ . 1 . ]" 1
151 1 11 VAL HA 1 11 VAL QG 2.926 . 2.926 2.145 1.952 2.182 . 0 0 "[ . 1 . ]" 1
152 1 11 VAL HA 1 12 LEU H . . 3.649 3.449 3.438 3.469 . 0 0 "[ . 1 . ]" 1
153 1 11 VAL HA 1 13 LYS QB 4.187 . 4.187 4.319 4.291 4.365 0.178 5 0 "[ . 1 . ]" 1
154 1 11 VAL HA 1 14 VAL H . . 3.994 2.684 2.554 2.849 . 0 0 "[ . 1 . ]" 1
155 1 11 VAL HA 1 15 LEU H 5.861 . 5.861 4.205 3.948 4.536 . 0 0 "[ . 1 . ]" 1
156 1 11 VAL HB 1 12 LEU H 3.382 . 3.382 2.882 2.750 3.424 0.042 3 0 "[ . 1 . ]" 1
157 1 11 VAL QG 1 12 LEU H 3.573 . 3.573 3.234 2.278 3.368 . 0 0 "[ . 1 . ]" 1
158 1 11 VAL QG 1 12 LEU HA 4.183 . 4.183 3.742 2.944 3.856 . 0 0 "[ . 1 . ]" 1
159 1 11 VAL QG 1 13 LYS H 4.112 . 4.112 4.250 4.123 4.282 0.170 14 0 "[ . 1 . ]" 1
160 1 12 LEU H 1 12 LEU HA 3.093 . 3.093 2.780 2.768 2.801 . 0 0 "[ . 1 . ]" 1
161 1 12 LEU H 1 13 LYS H 2.653 . 2.653 2.553 2.490 2.578 . 0 0 "[ . 1 . ]" 1
162 1 12 LEU H 1 14 VAL H 5.453 . 5.453 3.879 3.755 3.952 . 0 0 "[ . 1 . ]" 1
163 1 12 LEU HA 1 12 LEU QB 2.559 . 2.559 2.397 2.357 2.460 . 0 0 "[ . 1 . ]" 1
164 1 12 LEU QD 1 13 LYS H 6.000 . 6.000 3.789 3.151 4.088 . 0 0 "[ . 1 . ]" 1
165 1 13 LYS H 1 13 LYS HA 2.749 . 2.749 2.861 2.825 2.878 0.129 10 0 "[ . 1 . ]" 1
166 1 13 LYS H 1 13 LYS QB 2.305 . 2.305 2.286 2.199 2.337 0.032 12 0 "[ . 1 . ]" 1
167 1 13 LYS H 1 14 VAL H . . 3.328 2.353 2.260 2.468 . 0 0 "[ . 1 . ]" 1
168 1 13 LYS H 1 14 VAL HB 4.049 . 4.049 4.168 4.125 4.208 0.159 4 0 "[ . 1 . ]" 1
169 1 13 LYS QB 1 13 LYS QE 3.607 . 3.607 3.166 1.975 3.614 0.007 9 0 "[ . 1 . ]" 1
170 1 13 LYS QB 1 14 VAL H 3.151 . 3.151 2.541 2.474 2.670 . 0 0 "[ . 1 . ]" 1
171 1 14 VAL H 1 14 VAL HA . . 2.696 2.832 2.810 2.845 0.149 10 0 "[ . 1 . ]" 1
172 1 14 VAL H 1 14 VAL HB 2.933 . 2.933 2.116 2.021 2.253 . 0 0 "[ . 1 . ]" 1
173 1 14 VAL H 1 15 LEU H . . 3.013 2.490 2.388 2.674 . 0 0 "[ . 1 . ]" 1
174 1 14 VAL H 1 15 LEU QB 3.851 . 3.851 3.956 3.943 3.978 0.127 14 0 "[ . 1 . ]" 1
175 1 14 VAL HA 1 14 VAL HB 2.992 . 2.992 2.890 2.718 2.997 0.005 4 0 "[ . 1 . ]" 1
176 1 14 VAL HA 1 14 VAL QG 3.202 . 3.202 2.029 1.920 2.153 . 0 0 "[ . 1 . ]" 1
177 1 14 VAL HA 1 15 LEU H 3.250 . 3.250 3.294 3.189 3.369 0.119 4 0 "[ . 1 . ]" 1
178 1 15 LEU H 1 15 LEU HA . . 3.034 2.893 2.797 2.945 . 0 0 "[ . 1 . ]" 1
179 1 15 LEU H 1 15 LEU QB 2.564 . 2.564 2.129 1.994 2.348 . 0 0 "[ . 1 . ]" 1
180 1 15 LEU HA 1 15 LEU QB 2.723 . 2.723 2.524 2.508 2.534 . 0 0 "[ . 1 . ]" 1
181 1 15 LEU HA 1 15 LEU QD 2.808 . 2.808 2.253 1.830 2.809 0.001 6 0 "[ . 1 . ]" 1
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