NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
578420 |
2mlv   |
19833 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mlv
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 421
_Distance_constraint_stats_list.Viol_count 248
_Distance_constraint_stats_list.Viol_total 19.214
_Distance_constraint_stats_list.Viol_max 0.009
_Distance_constraint_stats_list.Viol_rms 0.0008
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0039
_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 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 ILE 0.522 0.009 14 0 "[ . 1 . 2]"
1 5 LEU 0.105 0.006 5 0 "[ . 1 . 2]"
1 6 ARG 0.105 0.006 5 0 "[ . 1 . 2]"
1 7 PHE 0.262 0.008 11 0 "[ . 1 . 2]"
1 8 VAL 0.437 0.009 14 0 "[ . 1 . 2]"
1 9 ALA 0.067 0.003 11 0 "[ . 1 . 2]"
1 10 GLY 0.001 0.001 20 0 "[ . 1 . 2]"
1 11 TYR 0.046 0.003 19 0 "[ . 1 . 2]"
1 12 ASP 0.001 0.001 20 0 "[ . 1 . 2]"
1 13 ILE 0.002 0.001 20 0 "[ . 1 . 2]"
1 14 ALA 0.001 0.001 20 0 "[ . 1 . 2]"
1 15 SER 0.000 0.000 20 0 "[ . 1 . 2]"
1 16 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 TYR 0.132 0.008 5 0 "[ . 1 . 2]"
1 24 PRO 0.054 0.004 9 0 "[ . 1 . 2]"
1 25 TRP 0.186 0.008 5 0 "[ . 1 . 2]"
1 26 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 ALA 0.000 0.000 . 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 2 LYS H . . 3.470 2.252 2.141 2.460 . 0 0 "[ . 1 . 2]" 1
2 1 1 MET HA 1 2 LYS QB . . 4.440 4.241 4.054 4.418 . 0 0 "[ . 1 . 2]" 1
3 1 1 MET QB 1 2 LYS H . . 4.590 3.330 2.567 3.876 . 0 0 "[ . 1 . 2]" 1
4 1 1 MET QB 1 4 ILE MD . . 3.780 2.982 2.257 3.593 . 0 0 "[ . 1 . 2]" 1
5 1 2 LYS H 1 2 LYS QG . . 4.600 3.323 1.975 4.069 . 0 0 "[ . 1 . 2]" 1
6 1 2 LYS QB 1 3 THR H . . 3.700 2.857 2.571 3.575 . 0 0 "[ . 1 . 2]" 1
7 1 2 LYS QG 1 3 THR H . . 4.960 3.999 2.102 4.621 . 0 0 "[ . 1 . 2]" 1
8 1 3 THR H 1 3 THR HB . . 3.680 2.909 2.770 3.432 . 0 0 "[ . 1 . 2]" 1
9 1 3 THR H 1 3 THR MG . . 3.300 2.121 1.966 2.463 . 0 0 "[ . 1 . 2]" 1
10 1 3 THR H 1 4 ILE H . . 3.210 2.776 2.284 3.083 . 0 0 "[ . 1 . 2]" 1
11 1 3 THR H 1 4 ILE MG . . 4.870 4.536 4.096 4.841 . 0 0 "[ . 1 . 2]" 1
12 1 3 THR HA 1 4 ILE H . . 3.140 2.884 2.781 2.976 . 0 0 "[ . 1 . 2]" 1
13 1 3 THR HA 1 5 LEU H . . 3.080 3.016 2.989 3.047 . 0 0 "[ . 1 . 2]" 1
14 1 3 THR HA 1 5 LEU MD2 . . 3.320 2.833 2.755 2.953 . 0 0 "[ . 1 . 2]" 1
15 1 3 THR HA 1 5 LEU HG . . 4.460 3.666 3.602 3.750 . 0 0 "[ . 1 . 2]" 1
16 1 3 THR MG 1 4 ILE H . . 3.740 3.559 3.445 3.666 . 0 0 "[ . 1 . 2]" 1
17 1 3 THR MG 1 5 LEU H . . 4.540 4.535 4.517 4.540 . 0 0 "[ . 1 . 2]" 1
18 1 3 THR MG 1 6 ARG H . . 4.570 4.428 4.328 4.537 . 0 0 "[ . 1 . 2]" 1
19 1 4 ILE H 1 4 ILE HB . . 3.090 2.483 2.479 2.490 . 0 0 "[ . 1 . 2]" 1
20 1 4 ILE H 1 4 ILE MD . . 4.360 4.346 4.340 4.358 . 0 0 "[ . 1 . 2]" 1
21 1 4 ILE H 1 4 ILE QG . . 4.100 3.971 3.969 3.973 . 0 0 "[ . 1 . 2]" 1
22 1 4 ILE H 1 4 ILE MG . . 3.020 2.157 2.148 2.162 . 0 0 "[ . 1 . 2]" 1
23 1 4 ILE H 1 5 LEU H . . 3.180 2.571 2.558 2.578 . 0 0 "[ . 1 . 2]" 1
24 1 4 ILE HA 1 4 ILE MD . . 3.840 3.726 3.723 3.728 . 0 0 "[ . 1 . 2]" 1
25 1 4 ILE HA 1 4 ILE MG . . 3.610 3.196 3.195 3.197 . 0 0 "[ . 1 . 2]" 1
26 1 4 ILE HA 1 6 ARG QD . . 4.920 4.448 4.329 4.516 . 0 0 "[ . 1 . 2]" 1
27 1 4 ILE HA 1 7 PHE H . . 3.530 3.003 3.002 3.005 . 0 0 "[ . 1 . 2]" 1
28 1 4 ILE HA 1 7 PHE HB2 . . 3.620 3.539 3.538 3.541 . 0 0 "[ . 1 . 2]" 1
29 1 4 ILE HA 1 7 PHE HB3 . . 3.430 2.822 2.820 2.823 . 0 0 "[ . 1 . 2]" 1
30 1 4 ILE HA 1 7 PHE QD . . 4.230 4.234 4.233 4.235 0.005 13 0 "[ . 1 . 2]" 1
31 1 4 ILE HA 1 8 VAL MG2 . . 4.270 4.278 4.277 4.279 0.009 14 0 "[ . 1 . 2]" 1
32 1 4 ILE HB 1 4 ILE MD . . 3.310 2.315 2.284 2.403 . 0 0 "[ . 1 . 2]" 1
33 1 4 ILE HB 1 5 LEU H . . 4.250 4.173 4.172 4.174 . 0 0 "[ . 1 . 2]" 1
34 1 4 ILE HB 1 7 PHE H . . 5.390 5.253 5.252 5.254 . 0 0 "[ . 1 . 2]" 1
35 1 4 ILE HB 1 7 PHE HB3 . . 4.630 4.356 4.352 4.357 . 0 0 "[ . 1 . 2]" 1
36 1 4 ILE HB 1 7 PHE QD . . 4.990 4.610 4.607 4.611 . 0 0 "[ . 1 . 2]" 1
37 1 4 ILE MD 1 7 PHE HB2 . . 4.950 4.683 4.674 4.702 . 0 0 "[ . 1 . 2]" 1
38 1 4 ILE MD 1 7 PHE HB3 . . 4.270 3.570 3.555 3.580 . 0 0 "[ . 1 . 2]" 1
39 1 4 ILE MD 1 7 PHE QD . . 4.140 2.363 2.246 2.428 . 0 0 "[ . 1 . 2]" 1
40 1 4 ILE MD 1 8 VAL MG2 . . 2.880 2.302 2.285 2.341 . 0 0 "[ . 1 . 2]" 1
41 1 4 ILE QG 1 5 LEU H . . 4.660 4.207 4.206 4.207 . 0 0 "[ . 1 . 2]" 1
42 1 4 ILE QG 1 8 VAL H . . 3.790 2.604 2.600 2.613 . 0 0 "[ . 1 . 2]" 1
43 1 4 ILE QG 1 8 VAL MG2 . . 3.550 1.868 1.867 1.869 . 0 0 "[ . 1 . 2]" 1
44 1 4 ILE HG12 1 4 ILE MG . . 3.380 2.294 2.292 2.295 . 0 0 "[ . 1 . 2]" 1
45 1 4 ILE HG13 1 4 ILE MG . . 3.380 3.198 3.198 3.199 . 0 0 "[ . 1 . 2]" 1
46 1 4 ILE MG 1 5 LEU H . . 3.400 2.654 2.652 2.655 . 0 0 "[ . 1 . 2]" 1
47 1 4 ILE MG 1 5 LEU HA . . 3.440 3.192 3.191 3.193 . 0 0 "[ . 1 . 2]" 1
48 1 4 ILE MG 1 7 PHE HB2 . . 5.500 5.507 5.506 5.508 0.008 11 0 "[ . 1 . 2]" 1
49 1 4 ILE MG 1 7 PHE HB3 . . 4.580 4.200 4.199 4.201 . 0 0 "[ . 1 . 2]" 1
50 1 4 ILE MG 1 7 PHE QD . . 4.370 4.357 4.354 4.359 . 0 0 "[ . 1 . 2]" 1
51 1 4 ILE MG 1 8 VAL H . . 4.260 3.810 3.808 3.813 . 0 0 "[ . 1 . 2]" 1
52 1 4 ILE MG 1 8 VAL HB . . 3.680 3.688 3.687 3.689 0.009 7 0 "[ . 1 . 2]" 1
53 1 4 ILE MG 1 8 VAL MG2 . . 2.770 2.213 2.212 2.215 . 0 0 "[ . 1 . 2]" 1
54 1 4 ILE MG 1 9 ALA H . . 5.420 5.388 5.386 5.390 . 0 0 "[ . 1 . 2]" 1
55 1 5 LEU H 1 5 LEU HB2 . . 3.680 3.543 3.542 3.544 . 0 0 "[ . 1 . 2]" 1
56 1 5 LEU H 1 5 LEU QB . . 3.140 2.256 2.254 2.257 . 0 0 "[ . 1 . 2]" 1
57 1 5 LEU H 1 5 LEU HB3 . . 3.680 2.282 2.280 2.283 . 0 0 "[ . 1 . 2]" 1
58 1 5 LEU H 1 5 LEU MD1 . . 4.120 4.043 4.039 4.045 . 0 0 "[ . 1 . 2]" 1
59 1 5 LEU H 1 5 LEU HG . . 3.270 2.757 2.756 2.758 . 0 0 "[ . 1 . 2]" 1
60 1 5 LEU H 1 6 ARG H . . 3.100 2.783 2.782 2.784 . 0 0 "[ . 1 . 2]" 1
61 1 5 LEU H 1 6 ARG HA . . 5.500 5.373 5.372 5.375 . 0 0 "[ . 1 . 2]" 1
62 1 5 LEU H 1 6 ARG QB . . 4.920 4.884 4.865 4.910 . 0 0 "[ . 1 . 2]" 1
63 1 5 LEU H 1 8 VAL HB . . 5.410 5.265 5.261 5.267 . 0 0 "[ . 1 . 2]" 1
64 1 5 LEU H 1 8 VAL MG2 . . 4.860 4.640 4.637 4.642 . 0 0 "[ . 1 . 2]" 1
65 1 5 LEU HA 1 5 LEU MD1 . . 3.490 3.457 3.442 3.488 . 0 0 "[ . 1 . 2]" 1
66 1 5 LEU HA 1 5 LEU HG . . 4.190 3.690 3.688 3.691 . 0 0 "[ . 1 . 2]" 1
67 1 5 LEU HA 1 8 VAL H . . 3.900 3.718 3.710 3.722 . 0 0 "[ . 1 . 2]" 1
68 1 5 LEU HA 1 8 VAL MG2 . . 3.940 3.597 3.594 3.599 . 0 0 "[ . 1 . 2]" 1
69 1 5 LEU QB 1 5 LEU MD1 . . 3.010 2.044 1.983 2.121 . 0 0 "[ . 1 . 2]" 1
70 1 5 LEU QB 1 5 LEU MD2 . . 3.220 2.078 2.032 2.088 . 0 0 "[ . 1 . 2]" 1
71 1 5 LEU QB 1 6 ARG H . . 3.670 3.459 3.458 3.460 . 0 0 "[ . 1 . 2]" 1
72 1 5 LEU HB2 1 6 ARG H . . 4.350 3.974 3.972 3.975 . 0 0 "[ . 1 . 2]" 1
73 1 5 LEU HB3 1 6 ARG H . . 4.350 3.805 3.803 3.806 . 0 0 "[ . 1 . 2]" 1
74 1 5 LEU MD1 1 6 ARG H . . 4.420 2.934 2.879 2.973 . 0 0 "[ . 1 . 2]" 1
75 1 5 LEU MD1 1 6 ARG HA . . 4.270 2.648 2.546 2.701 . 0 0 "[ . 1 . 2]" 1
76 1 5 LEU MD1 1 6 ARG QB . . 3.470 2.749 2.714 2.818 . 0 0 "[ . 1 . 2]" 1
77 1 5 LEU MD1 1 9 ALA MB . . 3.580 3.120 3.072 3.171 . 0 0 "[ . 1 . 2]" 1
78 1 5 LEU MD2 1 6 ARG H . . 4.110 3.727 3.718 3.732 . 0 0 "[ . 1 . 2]" 1
79 1 5 LEU MD2 1 6 ARG HA . . 4.930 4.935 4.934 4.936 0.006 5 0 "[ . 1 . 2]" 1
80 1 5 LEU MD2 1 6 ARG QB . . 4.340 4.160 4.137 4.183 . 0 0 "[ . 1 . 2]" 1
81 1 5 LEU HG 1 6 ARG H . . 3.910 2.015 2.014 2.016 . 0 0 "[ . 1 . 2]" 1
82 1 5 LEU HG 1 6 ARG HA . . 4.260 3.770 3.768 3.771 . 0 0 "[ . 1 . 2]" 1
83 1 6 ARG H 1 6 ARG QB . . 3.000 2.441 2.421 2.469 . 0 0 "[ . 1 . 2]" 1
84 1 6 ARG H 1 6 ARG QG . . 3.780 2.288 2.226 2.328 . 0 0 "[ . 1 . 2]" 1
85 1 6 ARG H 1 9 ALA MB . . 4.850 4.436 4.424 4.439 . 0 0 "[ . 1 . 2]" 1
86 1 6 ARG HA 1 6 ARG QD . . 4.010 3.616 3.582 3.662 . 0 0 "[ . 1 . 2]" 1
87 1 6 ARG HA 1 6 ARG HE . . 5.500 5.265 4.941 5.464 . 0 0 "[ . 1 . 2]" 1
88 1 6 ARG HA 1 6 ARG QG . . 3.550 3.427 3.421 3.432 . 0 0 "[ . 1 . 2]" 1
89 1 6 ARG HA 1 9 ALA H . . 3.870 3.732 3.723 3.737 . 0 0 "[ . 1 . 2]" 1
90 1 6 ARG HA 1 9 ALA MB . . 3.080 2.566 2.532 2.575 . 0 0 "[ . 1 . 2]" 1
91 1 6 ARG HA 1 10 GLY H . . 4.990 4.587 4.576 4.590 . 0 0 "[ . 1 . 2]" 1
92 1 6 ARG QB 1 6 ARG HE . . 4.510 2.874 2.521 3.071 . 0 0 "[ . 1 . 2]" 1
93 1 6 ARG QD 1 7 PHE H . . 4.810 2.953 2.887 3.015 . 0 0 "[ . 1 . 2]" 1
94 1 6 ARG QD 1 9 ALA H . . 5.500 5.332 5.292 5.380 . 0 0 "[ . 1 . 2]" 1
95 1 6 ARG QD 1 9 ALA MB . . 4.720 4.677 4.643 4.710 . 0 0 "[ . 1 . 2]" 1
96 1 6 ARG HE 1 6 ARG QG . . 3.820 2.446 2.108 3.139 . 0 0 "[ . 1 . 2]" 1
97 1 6 ARG QG 1 7 PHE H . . 3.930 2.020 1.998 2.046 . 0 0 "[ . 1 . 2]" 1
98 1 6 ARG QG 1 7 PHE QD . . 5.140 4.993 4.964 5.045 . 0 0 "[ . 1 . 2]" 1
99 1 6 ARG QG 1 8 VAL H . . 4.730 4.517 4.497 4.536 . 0 0 "[ . 1 . 2]" 1
100 1 7 PHE H 1 7 PHE HB2 . . 3.240 2.757 2.756 2.758 . 0 0 "[ . 1 . 2]" 1
101 1 7 PHE H 1 7 PHE HB3 . . 3.180 2.375 2.374 2.376 . 0 0 "[ . 1 . 2]" 1
102 1 7 PHE H 1 7 PHE QD . . 4.200 4.172 4.172 4.173 . 0 0 "[ . 1 . 2]" 1
103 1 7 PHE H 1 8 VAL H . . 3.120 2.600 2.595 2.602 . 0 0 "[ . 1 . 2]" 1
104 1 7 PHE H 1 8 VAL HA . . 5.450 5.212 5.209 5.214 . 0 0 "[ . 1 . 2]" 1
105 1 7 PHE H 1 8 VAL HB . . 4.750 4.750 4.749 4.751 0.001 20 0 "[ . 1 . 2]" 1
106 1 7 PHE H 1 8 VAL MG2 . . 4.340 4.245 4.243 4.246 . 0 0 "[ . 1 . 2]" 1
107 1 7 PHE H 1 9 ALA H . . 4.240 3.759 3.758 3.761 . 0 0 "[ . 1 . 2]" 1
108 1 7 PHE H 1 9 ALA MB . . 5.150 4.355 4.335 4.359 . 0 0 "[ . 1 . 2]" 1
109 1 7 PHE HA 1 7 PHE QD . . 3.490 2.392 2.390 2.397 . 0 0 "[ . 1 . 2]" 1
110 1 7 PHE HA 1 7 PHE QE . . 4.730 4.558 4.557 4.560 . 0 0 "[ . 1 . 2]" 1
111 1 7 PHE HA 1 9 ALA H . . 4.600 4.303 4.302 4.307 . 0 0 "[ . 1 . 2]" 1
112 1 7 PHE HA 1 9 ALA MB . . 4.590 4.590 4.590 4.591 0.001 15 0 "[ . 1 . 2]" 1
113 1 7 PHE HA 1 10 GLY H . . 4.040 3.913 3.909 3.924 . 0 0 "[ . 1 . 2]" 1
114 1 7 PHE HA 1 11 TYR H . . 5.150 4.803 4.793 4.806 . 0 0 "[ . 1 . 2]" 1
115 1 7 PHE HB2 1 8 VAL H . . 3.870 3.831 3.828 3.836 . 0 0 "[ . 1 . 2]" 1
116 1 7 PHE HB2 1 8 VAL MG2 . . 4.830 4.709 4.708 4.710 . 0 0 "[ . 1 . 2]" 1
117 1 7 PHE HB3 1 8 VAL H . . 3.660 2.416 2.412 2.426 . 0 0 "[ . 1 . 2]" 1
118 1 7 PHE HB3 1 8 VAL MG2 . . 4.300 3.263 3.262 3.264 . 0 0 "[ . 1 . 2]" 1
119 1 7 PHE HB3 1 9 ALA H . . 4.790 4.750 4.747 4.756 . 0 0 "[ . 1 . 2]" 1
120 1 7 PHE QD 1 8 VAL H . . 4.190 3.404 3.399 3.414 . 0 0 "[ . 1 . 2]" 1
121 1 7 PHE QD 1 8 VAL HA . . 4.270 3.952 3.950 3.954 . 0 0 "[ . 1 . 2]" 1
122 1 7 PHE QD 1 8 VAL MG1 . . 4.960 4.962 4.961 4.962 0.002 8 0 "[ . 1 . 2]" 1
123 1 7 PHE QD 1 8 VAL MG2 . . 3.710 2.597 2.595 2.598 . 0 0 "[ . 1 . 2]" 1
124 1 7 PHE QE 1 11 TYR QD . . 4.050 3.687 3.659 3.702 . 0 0 "[ . 1 . 2]" 1
125 1 7 PHE HZ 1 11 TYR QD . . 4.280 3.390 3.374 3.404 . 0 0 "[ . 1 . 2]" 1
126 1 8 VAL H 1 8 VAL HB . . 3.170 2.527 2.524 2.528 . 0 0 "[ . 1 . 2]" 1
127 1 8 VAL H 1 8 VAL MG1 . . 3.820 3.763 3.763 3.764 . 0 0 "[ . 1 . 2]" 1
128 1 8 VAL H 1 8 VAL MG2 . . 2.850 2.316 2.313 2.323 . 0 0 "[ . 1 . 2]" 1
129 1 8 VAL H 1 9 ALA H . . 3.130 2.618 2.610 2.622 . 0 0 "[ . 1 . 2]" 1
130 1 8 VAL H 1 9 ALA MB . . 4.610 4.263 4.242 4.269 . 0 0 "[ . 1 . 2]" 1
131 1 8 VAL H 1 11 TYR H . . 5.170 4.855 4.849 4.858 . 0 0 "[ . 1 . 2]" 1
132 1 8 VAL HA 1 8 VAL MG1 . . 3.020 2.404 2.403 2.405 . 0 0 "[ . 1 . 2]" 1
133 1 8 VAL HA 1 8 VAL MG2 . . 2.800 2.302 2.301 2.303 . 0 0 "[ . 1 . 2]" 1
134 1 8 VAL HA 1 9 ALA MB . . 5.350 4.970 4.966 4.972 . 0 0 "[ . 1 . 2]" 1
135 1 8 VAL HA 1 10 GLY H . . 4.510 4.402 4.399 4.412 . 0 0 "[ . 1 . 2]" 1
136 1 8 VAL HA 1 11 TYR H . . 3.710 3.166 3.165 3.168 . 0 0 "[ . 1 . 2]" 1
137 1 8 VAL HA 1 11 TYR QD . . 4.400 4.314 4.302 4.319 . 0 0 "[ . 1 . 2]" 1
138 1 8 VAL HA 1 12 ASP H . . 4.220 3.984 3.974 4.004 . 0 0 "[ . 1 . 2]" 1
139 1 8 VAL HB 1 9 ALA H . . 3.320 2.811 2.809 2.813 . 0 0 "[ . 1 . 2]" 1
140 1 8 VAL MG1 1 9 ALA H . . 3.670 3.577 3.576 3.577 . 0 0 "[ . 1 . 2]" 1
141 1 8 VAL MG1 1 9 ALA HA . . 3.540 3.543 3.542 3.543 0.003 11 0 "[ . 1 . 2]" 1
142 1 8 VAL MG1 1 10 GLY H . . 5.320 5.045 5.043 5.051 . 0 0 "[ . 1 . 2]" 1
143 1 8 VAL MG1 1 11 TYR H . . 4.610 4.192 4.189 4.198 . 0 0 "[ . 1 . 2]" 1
144 1 8 VAL MG1 1 11 TYR HB2 . . 4.320 4.222 4.211 4.230 . 0 0 "[ . 1 . 2]" 1
145 1 8 VAL MG1 1 11 TYR HB3 . . 4.320 3.072 3.069 3.076 . 0 0 "[ . 1 . 2]" 1
146 1 8 VAL MG1 1 11 TYR QD . . 4.320 4.307 4.292 4.317 . 0 0 "[ . 1 . 2]" 1
147 1 8 VAL MG1 1 12 ASP H . . 4.300 3.485 3.474 3.504 . 0 0 "[ . 1 . 2]" 1
148 1 8 VAL MG1 1 12 ASP HB2 . . 4.470 2.855 2.847 2.880 . 0 0 "[ . 1 . 2]" 1
149 1 8 VAL MG1 1 12 ASP HB3 . . 4.320 4.318 4.315 4.320 . 0 0 "[ . 1 . 2]" 1
150 1 8 VAL MG2 1 9 ALA H . . 4.180 3.922 3.921 3.924 . 0 0 "[ . 1 . 2]" 1
151 1 8 VAL MG2 1 11 TYR H . . 5.000 5.002 5.001 5.003 0.003 19 0 "[ . 1 . 2]" 1
152 1 8 VAL MG2 1 11 TYR HB2 . . 4.540 4.463 4.446 4.471 . 0 0 "[ . 1 . 2]" 1
153 1 8 VAL MG2 1 11 TYR HB3 . . 4.460 4.159 4.153 4.166 . 0 0 "[ . 1 . 2]" 1
154 1 8 VAL MG2 1 11 TYR QD . . 5.160 5.037 5.023 5.041 . 0 0 "[ . 1 . 2]" 1
155 1 8 VAL MG2 1 12 ASP H . . 5.500 5.440 5.431 5.459 . 0 0 "[ . 1 . 2]" 1
156 1 9 ALA H 1 9 ALA HA . . 2.890 2.758 2.757 2.760 . 0 0 "[ . 1 . 2]" 1
157 1 9 ALA H 1 9 ALA MB . . 2.620 2.218 2.197 2.223 . 0 0 "[ . 1 . 2]" 1
158 1 9 ALA H 1 10 GLY H . . 3.230 2.899 2.897 2.902 . 0 0 "[ . 1 . 2]" 1
159 1 9 ALA H 1 11 TYR H . . 4.070 3.992 3.988 3.994 . 0 0 "[ . 1 . 2]" 1
160 1 9 ALA H 1 11 TYR HB2 . . 5.500 5.439 5.414 5.451 . 0 0 "[ . 1 . 2]" 1
161 1 9 ALA H 1 12 ASP HB2 . . 5.500 5.207 5.192 5.255 . 0 0 "[ . 1 . 2]" 1
162 1 9 ALA HA 1 12 ASP H . . 3.990 3.727 3.723 3.735 . 0 0 "[ . 1 . 2]" 1
163 1 9 ALA HA 1 12 ASP HB2 . . 3.620 3.454 3.439 3.500 . 0 0 "[ . 1 . 2]" 1
164 1 9 ALA HA 1 12 ASP HB3 . . 3.780 3.652 3.628 3.661 . 0 0 "[ . 1 . 2]" 1
165 1 9 ALA HA 1 13 ILE MD . . 4.630 3.800 3.758 3.827 . 0 0 "[ . 1 . 2]" 1
166 1 9 ALA MB 1 10 GLY H . . 3.130 2.426 2.420 2.450 . 0 0 "[ . 1 . 2]" 1
167 1 9 ALA MB 1 10 GLY HA2 . . 4.140 3.811 3.799 3.815 . 0 0 "[ . 1 . 2]" 1
168 1 9 ALA MB 1 10 GLY HA3 . . 4.270 4.083 4.081 4.091 . 0 0 "[ . 1 . 2]" 1
169 1 9 ALA MB 1 11 TYR H . . 4.300 4.301 4.300 4.301 0.001 13 0 "[ . 1 . 2]" 1
170 1 9 ALA MB 1 12 ASP H . . 4.710 4.708 4.704 4.710 . 20 0 "[ . 1 . 2]" 1
171 1 9 ALA MB 1 12 ASP HB2 . . 5.040 4.918 4.906 4.956 . 0 0 "[ . 1 . 2]" 1
172 1 9 ALA MB 1 12 ASP HB3 . . 4.860 4.848 4.822 4.857 . 0 0 "[ . 1 . 2]" 1
173 1 9 ALA MB 1 13 ILE MD . . 3.710 3.348 3.305 3.381 . 0 0 "[ . 1 . 2]" 1
174 1 10 GLY H 1 11 TYR H . . 3.200 2.541 2.540 2.542 . 0 0 "[ . 1 . 2]" 1
175 1 10 GLY H 1 11 TYR HB2 . . 4.770 4.649 4.638 4.655 . 0 0 "[ . 1 . 2]" 1
176 1 10 GLY H 1 12 ASP H . . 4.380 4.143 4.137 4.145 . 0 0 "[ . 1 . 2]" 1
177 1 10 GLY H 1 13 ILE MD . . 4.840 4.186 4.168 4.203 . 0 0 "[ . 1 . 2]" 1
178 1 10 GLY HA2 1 13 ILE H . . 5.130 3.560 3.547 3.570 . 0 0 "[ . 1 . 2]" 1
179 1 10 GLY HA2 1 13 ILE HB . . 3.960 3.288 3.280 3.298 . 0 0 "[ . 1 . 2]" 1
180 1 10 GLY HA2 1 13 ILE MD . . 4.000 2.218 2.169 2.277 . 0 0 "[ . 1 . 2]" 1
181 1 10 GLY HA2 1 13 ILE MG . . 4.650 4.648 4.645 4.651 0.001 20 0 "[ . 1 . 2]" 1
182 1 10 GLY HA2 1 14 ALA H . . 4.080 4.038 3.958 4.074 . 0 0 "[ . 1 . 2]" 1
183 1 10 GLY HA3 1 13 ILE H . . 4.860 4.733 4.714 4.768 . 0 0 "[ . 1 . 2]" 1
184 1 10 GLY HA3 1 13 ILE MD . . 4.150 3.810 3.763 3.863 . 0 0 "[ . 1 . 2]" 1
185 1 10 GLY HA3 1 14 ALA H . . 4.840 4.779 4.746 4.798 . 0 0 "[ . 1 . 2]" 1
186 1 11 TYR H 1 11 TYR HB2 . . 3.130 2.388 2.376 2.394 . 0 0 "[ . 1 . 2]" 1
187 1 11 TYR H 1 11 TYR HB3 . . 3.160 2.718 2.711 2.731 . 0 0 "[ . 1 . 2]" 1
188 1 11 TYR H 1 11 TYR QD . . 4.320 4.181 4.174 4.184 . 0 0 "[ . 1 . 2]" 1
189 1 11 TYR H 1 12 ASP H . . 3.170 2.500 2.497 2.507 . 0 0 "[ . 1 . 2]" 1
190 1 11 TYR H 1 12 ASP HA . . 5.320 5.125 5.123 5.131 . 0 0 "[ . 1 . 2]" 1
191 1 11 TYR H 1 13 ILE H . . 4.620 4.046 4.028 4.100 . 0 0 "[ . 1 . 2]" 1
192 1 11 TYR HA 1 11 TYR QD . . 3.310 3.106 3.102 3.109 . 0 0 "[ . 1 . 2]" 1
193 1 11 TYR HA 1 11 TYR QE . . 4.670 4.617 4.609 4.621 . 0 0 "[ . 1 . 2]" 1
194 1 11 TYR HA 1 13 ILE H . . 4.240 4.024 3.974 4.169 . 0 0 "[ . 1 . 2]" 1
195 1 11 TYR HA 1 14 ALA MB . . 3.080 2.499 2.404 2.614 . 0 0 "[ . 1 . 2]" 1
196 1 11 TYR HA 1 15 SER H . . 4.070 3.445 3.429 3.463 . 0 0 "[ . 1 . 2]" 1
197 1 11 TYR HB2 1 12 ASP H . . 3.820 3.809 3.802 3.814 . 0 0 "[ . 1 . 2]" 1
198 1 11 TYR HB3 1 12 ASP H . . 3.370 2.793 2.785 2.811 . 0 0 "[ . 1 . 2]" 1
199 1 11 TYR QD 1 12 ASP H . . 4.080 3.917 3.901 3.956 . 0 0 "[ . 1 . 2]" 1
200 1 11 TYR QD 1 12 ASP HA . . 3.980 3.342 3.322 3.389 . 0 0 "[ . 1 . 2]" 1
201 1 11 TYR QD 1 12 ASP HB2 . . 5.320 4.955 4.938 4.989 . 0 0 "[ . 1 . 2]" 1
202 1 11 TYR QD 1 14 ALA MB . . 4.480 4.303 4.281 4.356 . 0 0 "[ . 1 . 2]" 1
203 1 11 TYR QD 1 15 SER H . . 4.590 3.797 3.779 3.852 . 0 0 "[ . 1 . 2]" 1
204 1 11 TYR QD 1 15 SER QB . . 4.330 2.369 2.290 2.456 . 0 0 "[ . 1 . 2]" 1
205 1 11 TYR QD 1 16 HIS H . . 5.500 5.488 5.463 5.499 . 0 0 "[ . 1 . 2]" 1
206 1 11 TYR QE 1 14 ALA MB . . 5.250 5.031 4.984 5.114 . 0 0 "[ . 1 . 2]" 1
207 1 11 TYR QE 1 15 SER HA . . 4.800 4.391 4.320 4.549 . 0 0 "[ . 1 . 2]" 1
208 1 11 TYR QE 1 15 SER HB2 . . 5.080 2.608 2.292 2.996 . 0 0 "[ . 1 . 2]" 1
209 1 11 TYR QE 1 15 SER QB . . 4.280 2.383 2.264 2.536 . 0 0 "[ . 1 . 2]" 1
210 1 11 TYR QE 1 15 SER HB3 . . 5.080 3.212 2.409 3.669 . 0 0 "[ . 1 . 2]" 1
211 1 12 ASP H 1 12 ASP HB2 . . 3.200 2.301 2.290 2.331 . 0 0 "[ . 1 . 2]" 1
212 1 12 ASP H 1 12 ASP HB3 . . 3.180 2.792 2.755 2.805 . 0 0 "[ . 1 . 2]" 1
213 1 12 ASP H 1 13 ILE H . . 3.360 2.606 2.596 2.621 . 0 0 "[ . 1 . 2]" 1
214 1 12 ASP H 1 14 ALA H . . 4.250 4.217 4.192 4.251 0.001 20 0 "[ . 1 . 2]" 1
215 1 12 ASP H 1 14 ALA MB . . 5.500 4.908 4.814 4.972 . 0 0 "[ . 1 . 2]" 1
216 1 12 ASP HA 1 14 ALA H . . 5.080 4.874 4.850 4.908 . 0 0 "[ . 1 . 2]" 1
217 1 12 ASP HA 1 15 SER H . . 4.010 4.008 4.004 4.009 . 0 0 "[ . 1 . 2]" 1
218 1 12 ASP HA 1 15 SER QB . . 4.270 3.436 3.089 3.989 . 0 0 "[ . 1 . 2]" 1
219 1 12 ASP HB2 1 13 ILE H . . 3.960 3.817 3.751 3.868 . 0 0 "[ . 1 . 2]" 1
220 1 12 ASP HB2 1 13 ILE MD . . 4.620 4.617 4.608 4.620 . 0 0 "[ . 1 . 2]" 1
221 1 12 ASP HB3 1 13 ILE H . . 3.700 2.880 2.764 2.921 . 0 0 "[ . 1 . 2]" 1
222 1 12 ASP HB3 1 13 ILE MD . . 4.840 3.430 3.387 3.449 . 0 0 "[ . 1 . 2]" 1
223 1 12 ASP HB3 1 14 ALA H . . 5.290 5.217 5.173 5.255 . 0 0 "[ . 1 . 2]" 1
224 1 13 ILE H 1 13 ILE HB . . 3.130 2.511 2.507 2.513 . 0 0 "[ . 1 . 2]" 1
225 1 13 ILE H 1 13 ILE MD . . 3.750 2.835 2.802 2.860 . 0 0 "[ . 1 . 2]" 1
226 1 13 ILE H 1 13 ILE HG12 . . 4.040 4.009 3.959 4.031 . 0 0 "[ . 1 . 2]" 1
227 1 13 ILE H 1 13 ILE HG13 . . 3.330 2.649 2.586 2.687 . 0 0 "[ . 1 . 2]" 1
228 1 13 ILE H 1 13 ILE MG . . 3.880 3.786 3.779 3.788 . 0 0 "[ . 1 . 2]" 1
229 1 13 ILE H 1 14 ALA H . . 3.050 2.377 2.348 2.457 . 0 0 "[ . 1 . 2]" 1
230 1 13 ILE H 1 14 ALA HA . . 5.260 5.030 5.007 5.093 . 0 0 "[ . 1 . 2]" 1
231 1 13 ILE H 1 14 ALA MB . . 4.110 4.046 3.989 4.090 . 0 0 "[ . 1 . 2]" 1
232 1 13 ILE H 1 15 SER H . . 4.250 3.770 3.724 3.867 . 0 0 "[ . 1 . 2]" 1
233 1 13 ILE HA 1 13 ILE MD . . 3.970 3.793 3.783 3.798 . 0 0 "[ . 1 . 2]" 1
234 1 13 ILE HA 1 13 ILE HG13 . . 3.480 2.479 2.467 2.485 . 0 0 "[ . 1 . 2]" 1
235 1 13 ILE HA 1 13 ILE MG . . 3.030 2.375 2.298 2.393 . 0 0 "[ . 1 . 2]" 1
236 1 13 ILE HA 1 14 ALA MB . . 5.500 5.035 5.028 5.040 . 0 0 "[ . 1 . 2]" 1
237 1 13 ILE HA 1 16 HIS H . . 4.080 3.410 3.377 3.432 . 0 0 "[ . 1 . 2]" 1
238 1 13 ILE HB 1 13 ILE MD . . 3.200 2.017 2.010 2.028 . 0 0 "[ . 1 . 2]" 1
239 1 13 ILE HB 1 14 ALA H . . 3.290 2.505 2.462 2.531 . 0 0 "[ . 1 . 2]" 1
240 1 13 ILE MD 1 14 ALA H . . 4.220 3.840 3.815 3.865 . 0 0 "[ . 1 . 2]" 1
241 1 13 ILE HG12 1 13 ILE MG . . 3.090 2.128 1.963 2.158 . 0 0 "[ . 1 . 2]" 1
242 1 13 ILE HG13 1 14 ALA H . . 4.700 4.383 4.377 4.396 . 0 0 "[ . 1 . 2]" 1
243 1 13 ILE MG 1 14 ALA H . . 3.500 3.372 3.326 3.415 . 0 0 "[ . 1 . 2]" 1
244 1 13 ILE MG 1 14 ALA HA . . 3.680 3.412 3.367 3.561 . 0 0 "[ . 1 . 2]" 1
245 1 13 ILE MG 1 15 SER H . . 4.930 4.929 4.926 4.930 0.000 20 0 "[ . 1 . 2]" 1
246 1 13 ILE MG 1 17 LYS H . . 4.180 3.972 3.892 4.056 . 0 0 "[ . 1 . 2]" 1
247 1 13 ILE MG 1 17 LYS QD . . 3.620 2.506 2.075 3.573 . 0 0 "[ . 1 . 2]" 1
248 1 13 ILE MG 1 17 LYS QE . . 3.630 3.153 2.285 3.602 . 0 0 "[ . 1 . 2]" 1
249 1 14 ALA H 1 14 ALA MB . . 2.810 2.202 2.123 2.236 . 0 0 "[ . 1 . 2]" 1
250 1 14 ALA H 1 15 SER H . . 3.240 2.662 2.641 2.713 . 0 0 "[ . 1 . 2]" 1
251 1 14 ALA H 1 16 HIS H . . 4.410 3.990 3.980 4.008 . 0 0 "[ . 1 . 2]" 1
252 1 14 ALA HA 1 17 LYS H . . 3.890 3.414 3.349 3.494 . 0 0 "[ . 1 . 2]" 1
253 1 14 ALA HA 1 17 LYS QB . . 3.320 2.768 2.578 2.895 . 0 0 "[ . 1 . 2]" 1
254 1 14 ALA HA 1 17 LYS QD . . 4.260 3.841 3.508 4.141 . 0 0 "[ . 1 . 2]" 1
255 1 14 ALA HA 1 18 LYS H . . 4.550 3.596 3.512 3.688 . 0 0 "[ . 1 . 2]" 1
256 1 14 ALA MB 1 15 SER H . . 3.150 2.634 2.604 2.698 . 0 0 "[ . 1 . 2]" 1
257 1 14 ALA MB 1 15 SER QB . . 4.190 3.815 3.744 3.914 . 0 0 "[ . 1 . 2]" 1
258 1 14 ALA MB 1 16 HIS H . . 4.400 4.395 4.387 4.400 . 0 0 "[ . 1 . 2]" 1
259 1 14 ALA MB 1 17 LYS H . . 5.150 4.572 4.518 4.626 . 0 0 "[ . 1 . 2]" 1
260 1 14 ALA MB 1 18 LYS H . . 4.880 4.300 4.240 4.338 . 0 0 "[ . 1 . 2]" 1
261 1 15 SER H 1 15 SER HB2 . . 3.800 2.912 2.412 3.603 . 0 0 "[ . 1 . 2]" 1
262 1 15 SER H 1 15 SER QB . . 3.260 2.328 2.236 2.488 . 0 0 "[ . 1 . 2]" 1
263 1 15 SER H 1 15 SER HB3 . . 3.800 2.539 2.365 2.703 . 0 0 "[ . 1 . 2]" 1
264 1 15 SER H 1 16 HIS H . . 3.320 2.498 2.494 2.503 . 0 0 "[ . 1 . 2]" 1
265 1 15 SER H 1 16 HIS HA . . 5.230 5.142 5.135 5.152 . 0 0 "[ . 1 . 2]" 1
266 1 15 SER H 1 17 LYS H . . 4.360 4.012 3.950 4.073 . 0 0 "[ . 1 . 2]" 1
267 1 15 SER H 1 18 LYS H . . 5.130 4.903 4.780 4.960 . 0 0 "[ . 1 . 2]" 1
268 1 15 SER H 1 19 LYS H . . 5.030 5.013 4.978 5.030 . 0 0 "[ . 1 . 2]" 1
269 1 15 SER HA 1 16 HIS H . . 3.570 3.475 3.470 3.484 . 0 0 "[ . 1 . 2]" 1
270 1 15 SER HA 1 17 LYS H . . 4.350 4.324 4.288 4.349 . 0 0 "[ . 1 . 2]" 1
271 1 15 SER HA 1 18 LYS H . . 4.170 3.962 3.762 4.066 . 0 0 "[ . 1 . 2]" 1
272 1 15 SER HA 1 18 LYS QB . . 3.960 3.590 3.305 3.800 . 0 0 "[ . 1 . 2]" 1
273 1 15 SER HA 1 19 LYS H . . 4.070 2.694 2.618 2.762 . 0 0 "[ . 1 . 2]" 1
274 1 15 SER QB 1 16 HIS H . . 3.700 3.105 2.814 3.567 . 0 0 "[ . 1 . 2]" 1
275 1 15 SER HB2 1 16 HIS H . . 4.250 4.014 3.908 4.154 . 0 0 "[ . 1 . 2]" 1
276 1 15 SER HB3 1 16 HIS H . . 4.250 3.292 2.884 4.010 . 0 0 "[ . 1 . 2]" 1
277 1 16 HIS H 1 16 HIS HB2 . . 3.460 2.425 2.110 2.756 . 0 0 "[ . 1 . 2]" 1
278 1 16 HIS H 1 16 HIS HB3 . . 3.460 2.858 2.394 3.426 . 0 0 "[ . 1 . 2]" 1
279 1 16 HIS H 1 17 LYS H . . 3.160 2.381 2.320 2.455 . 0 0 "[ . 1 . 2]" 1
280 1 16 HIS H 1 17 LYS QB . . 4.370 4.128 4.031 4.297 . 0 0 "[ . 1 . 2]" 1
281 1 16 HIS HA 1 16 HIS HD2 . . 3.650 2.955 2.340 3.582 . 0 0 "[ . 1 . 2]" 1
282 1 16 HIS QB 1 16 HIS HD2 . . 3.360 2.958 2.672 3.234 . 0 0 "[ . 1 . 2]" 1
283 1 16 HIS QB 1 17 LYS H . . 3.650 2.801 2.686 2.896 . 0 0 "[ . 1 . 2]" 1
284 1 16 HIS HB2 1 17 LYS H . . 4.170 3.648 3.090 4.056 . 0 0 "[ . 1 . 2]" 1
285 1 16 HIS HB3 1 17 LYS H . . 4.170 2.995 2.744 3.416 . 0 0 "[ . 1 . 2]" 1
286 1 17 LYS H 1 17 LYS QB . . 2.960 2.131 2.073 2.289 . 0 0 "[ . 1 . 2]" 1
287 1 17 LYS H 1 17 LYS QD . . 4.580 3.678 2.785 4.551 . 0 0 "[ . 1 . 2]" 1
288 1 17 LYS H 1 17 LYS QG . . 4.080 3.656 2.716 3.992 . 0 0 "[ . 1 . 2]" 1
289 1 17 LYS H 1 18 LYS H . . 3.110 2.637 2.528 2.677 . 0 0 "[ . 1 . 2]" 1
290 1 17 LYS H 1 19 LYS H . . 4.140 4.073 3.981 4.127 . 0 0 "[ . 1 . 2]" 1
291 1 17 LYS HA 1 17 LYS QD . . 4.480 3.484 2.585 4.056 . 0 0 "[ . 1 . 2]" 1
292 1 17 LYS QB 1 17 LYS QD . . 3.020 2.075 1.950 2.224 . 0 0 "[ . 1 . 2]" 1
293 1 17 LYS QB 1 18 LYS H . . 3.290 2.348 2.146 2.578 . 0 0 "[ . 1 . 2]" 1
294 1 17 LYS QD 1 17 LYS HG2 . . 2.780 2.317 2.140 2.513 . 0 0 "[ . 1 . 2]" 1
295 1 17 LYS QD 1 17 LYS HG3 . . 2.780 2.360 2.174 2.530 . 0 0 "[ . 1 . 2]" 1
296 1 17 LYS QD 1 18 LYS H . . 5.000 4.611 4.456 4.908 . 0 0 "[ . 1 . 2]" 1
297 1 17 LYS QG 1 18 LYS H . . 5.160 4.107 3.424 4.378 . 0 0 "[ . 1 . 2]" 1
298 1 18 LYS H 1 18 LYS HB2 . . 4.000 2.250 2.116 2.432 . 0 0 "[ . 1 . 2]" 1
299 1 18 LYS H 1 18 LYS QB . . 3.330 2.224 2.095 2.396 . 0 0 "[ . 1 . 2]" 1
300 1 18 LYS H 1 18 LYS HB3 . . 4.000 3.513 3.380 3.604 . 0 0 "[ . 1 . 2]" 1
301 1 18 LYS H 1 18 LYS QD . . 5.330 4.266 3.621 4.617 . 0 0 "[ . 1 . 2]" 1
302 1 18 LYS H 1 18 LYS HG2 . . 5.470 3.475 2.626 4.348 . 0 0 "[ . 1 . 2]" 1
303 1 18 LYS H 1 18 LYS QG . . 4.650 2.870 2.454 3.263 . 0 0 "[ . 1 . 2]" 1
304 1 18 LYS H 1 18 LYS HG3 . . 5.470 3.251 2.517 3.996 . 0 0 "[ . 1 . 2]" 1
305 1 18 LYS H 1 19 LYS H . . 2.780 2.617 2.532 2.704 . 0 0 "[ . 1 . 2]" 1
306 1 18 LYS HA 1 18 LYS QD . . 4.650 3.347 2.143 3.981 . 0 0 "[ . 1 . 2]" 1
307 1 18 LYS HA 1 20 THR MG . . 4.520 4.269 3.900 4.507 . 0 0 "[ . 1 . 2]" 1
308 1 18 LYS QB 1 20 THR MG . . 3.590 2.275 2.127 2.493 . 0 0 "[ . 1 . 2]" 1
309 1 18 LYS HB2 1 19 LYS H . . 3.410 2.484 2.258 2.692 . 0 0 "[ . 1 . 2]" 1
310 1 18 LYS HB2 1 20 THR H . . 5.000 4.671 4.330 4.985 . 0 0 "[ . 1 . 2]" 1
311 1 18 LYS HB2 1 20 THR MG . . 4.160 3.422 3.094 3.690 . 0 0 "[ . 1 . 2]" 1
312 1 18 LYS HB3 1 19 LYS H . . 3.410 3.040 2.695 3.337 . 0 0 "[ . 1 . 2]" 1
313 1 18 LYS HB3 1 20 THR H . . 5.000 4.268 3.888 4.633 . 0 0 "[ . 1 . 2]" 1
314 1 18 LYS HB3 1 20 THR MG . . 4.160 2.317 2.149 2.601 . 0 0 "[ . 1 . 2]" 1
315 1 18 LYS QD 1 19 LYS H . . 5.170 4.634 4.453 4.951 . 0 0 "[ . 1 . 2]" 1
316 1 18 LYS QD 1 20 THR MG . . 3.680 3.056 2.390 3.640 . 0 0 "[ . 1 . 2]" 1
317 1 18 LYS QG 1 19 LYS H . . 4.980 4.144 3.930 4.282 . 0 0 "[ . 1 . 2]" 1
318 1 19 LYS H 1 19 LYS QD . . 5.500 4.968 4.035 5.186 . 0 0 "[ . 1 . 2]" 1
319 1 19 LYS H 1 20 THR H . . 3.400 3.347 3.215 3.400 . 0 0 "[ . 1 . 2]" 1
320 1 19 LYS H 1 20 THR MG . . 4.470 3.592 3.507 3.749 . 0 0 "[ . 1 . 2]" 1
321 1 19 LYS HA 1 19 LYS QD . . 4.500 3.817 2.648 4.093 . 0 0 "[ . 1 . 2]" 1
322 1 19 LYS HA 1 19 LYS HG2 . . 4.120 2.871 2.207 3.728 . 0 0 "[ . 1 . 2]" 1
323 1 19 LYS HA 1 19 LYS QG . . 3.480 2.328 2.139 2.536 . 0 0 "[ . 1 . 2]" 1
324 1 19 LYS HA 1 19 LYS HG3 . . 4.120 2.679 2.172 3.318 . 0 0 "[ . 1 . 2]" 1
325 1 19 LYS HA 1 20 THR H . . 3.040 2.276 2.240 2.336 . 0 0 "[ . 1 . 2]" 1
326 1 19 LYS HA 1 20 THR MG . . 3.940 3.918 3.853 3.940 . 0 0 "[ . 1 . 2]" 1
327 1 19 LYS HB2 1 20 THR H . . 5.430 4.617 4.557 4.651 . 0 0 "[ . 1 . 2]" 1
328 1 19 LYS HB3 1 20 THR H . . 5.430 4.402 4.323 4.491 . 0 0 "[ . 1 . 2]" 1
329 1 19 LYS QG 1 20 THR H . . 5.160 3.647 3.463 3.781 . 0 0 "[ . 1 . 2]" 1
330 1 19 LYS QG 1 20 THR HA . . 4.840 4.069 3.712 4.589 . 0 0 "[ . 1 . 2]" 1
331 1 20 THR H 1 20 THR MG . . 3.340 2.493 2.234 2.681 . 0 0 "[ . 1 . 2]" 1
332 1 20 THR HA 1 20 THR MG . . 3.310 3.196 3.181 3.203 . 0 0 "[ . 1 . 2]" 1
333 1 20 THR HA 1 21 GLY H . . 2.960 2.304 2.260 2.366 . 0 0 "[ . 1 . 2]" 1
334 1 20 THR HB 1 21 GLY H . . 3.920 3.798 3.707 3.874 . 0 0 "[ . 1 . 2]" 1
335 1 20 THR MG 1 21 GLY H . . 3.860 3.786 3.639 3.858 . 0 0 "[ . 1 . 2]" 1
336 1 20 THR MG 1 21 GLY QA . . 4.270 3.852 3.693 4.247 . 0 0 "[ . 1 . 2]" 1
337 1 21 GLY H 1 22 GLY H . . 3.450 3.007 2.331 3.439 . 0 0 "[ . 1 . 2]" 1
338 1 22 GLY H 1 22 GLY QA . . 2.670 2.364 2.203 2.502 . 0 0 "[ . 1 . 2]" 1
339 1 22 GLY H 1 23 TYR H . . 3.690 3.444 3.117 3.658 . 0 0 "[ . 1 . 2]" 1
340 1 22 GLY QA 1 23 TYR H . . 2.730 2.162 2.111 2.229 . 0 0 "[ . 1 . 2]" 1
341 1 22 GLY QA 1 23 TYR HB2 . . 4.240 4.188 4.134 4.235 . 0 0 "[ . 1 . 2]" 1
342 1 22 GLY QA 1 23 TYR QD . . 4.870 4.742 4.594 4.854 . 0 0 "[ . 1 . 2]" 1
343 1 23 TYR H 1 23 TYR HB2 . . 3.460 2.229 2.211 2.255 . 0 0 "[ . 1 . 2]" 1
344 1 23 TYR H 1 23 TYR QD . . 3.670 3.316 3.281 3.358 . 0 0 "[ . 1 . 2]" 1
345 1 23 TYR H 1 23 TYR QE . . 5.080 4.990 4.921 5.063 . 0 0 "[ . 1 . 2]" 1
346 1 23 TYR H 1 24 PRO HD3 . . 5.500 5.065 5.046 5.080 . 0 0 "[ . 1 . 2]" 1
347 1 23 TYR H 1 26 GLU HB2 . . 4.520 3.741 3.692 3.805 . 0 0 "[ . 1 . 2]" 1
348 1 23 TYR HA 1 23 TYR QD . . 3.450 2.134 2.132 2.135 . 0 0 "[ . 1 . 2]" 1
349 1 23 TYR HA 1 23 TYR QE . . 4.310 4.211 4.210 4.211 . 0 0 "[ . 1 . 2]" 1
350 1 23 TYR HA 1 24 PRO HD2 . . 3.430 2.499 2.498 2.500 . 0 0 "[ . 1 . 2]" 1
351 1 23 TYR HA 1 24 PRO QG . . 4.470 4.065 4.064 4.066 . 0 0 "[ . 1 . 2]" 1
352 1 23 TYR HB2 1 24 PRO HD2 . . 4.040 3.588 3.587 3.589 . 0 0 "[ . 1 . 2]" 1
353 1 23 TYR HB2 1 25 TRP H . . 4.240 3.740 3.734 3.744 . 0 0 "[ . 1 . 2]" 1
354 1 23 TYR HB2 1 25 TRP HH2 . . 5.320 4.584 4.573 4.589 . 0 0 "[ . 1 . 2]" 1
355 1 23 TYR HB2 1 25 TRP HZ2 . . 4.940 4.371 4.356 4.378 . 0 0 "[ . 1 . 2]" 1
356 1 23 TYR HB3 1 24 PRO HD2 . . 3.820 1.992 1.991 1.993 . 0 0 "[ . 1 . 2]" 1
357 1 23 TYR HB3 1 24 PRO HD3 . . 4.040 3.442 3.441 3.443 . 0 0 "[ . 1 . 2]" 1
358 1 23 TYR HB3 1 25 TRP H . . 3.980 2.412 2.408 2.414 . 0 0 "[ . 1 . 2]" 1
359 1 23 TYR HB3 1 25 TRP HB3 . . 5.260 4.987 4.980 4.990 . 0 0 "[ . 1 . 2]" 1
360 1 23 TYR HB3 1 25 TRP HD1 . . 5.380 3.953 3.940 3.962 . 0 0 "[ . 1 . 2]" 1
361 1 23 TYR HB3 1 25 TRP HZ2 . . 4.450 4.162 4.155 4.165 . 0 0 "[ . 1 . 2]" 1
362 1 23 TYR HB3 1 26 GLU H . . 3.580 2.530 2.527 2.537 . 0 0 "[ . 1 . 2]" 1
363 1 23 TYR QD 1 24 PRO HD2 . . 4.060 2.081 2.075 2.084 . 0 0 "[ . 1 . 2]" 1
364 1 23 TYR QD 1 24 PRO HD3 . . 4.210 2.476 2.472 2.479 . 0 0 "[ . 1 . 2]" 1
365 1 23 TYR QD 1 25 TRP HE1 . . 4.190 3.927 3.913 3.933 . 0 0 "[ . 1 . 2]" 1
366 1 23 TYR QD 1 25 TRP HH2 . . 4.350 3.342 3.333 3.345 . 0 0 "[ . 1 . 2]" 1
367 1 23 TYR QD 1 25 TRP HZ2 . . 4.080 3.215 3.195 3.223 . 0 0 "[ . 1 . 2]" 1
368 1 23 TYR QD 1 25 TRP HZ3 . . 4.560 4.567 4.566 4.568 0.008 5 0 "[ . 1 . 2]" 1
369 1 23 TYR QD 1 26 GLU HB2 . . 4.650 3.035 3.030 3.041 . 0 0 "[ . 1 . 2]" 1
370 1 23 TYR QD 1 26 GLU QG . . 4.540 3.791 3.382 4.280 . 0 0 "[ . 1 . 2]" 1
371 1 23 TYR QE 1 24 PRO HD2 . . 4.360 4.276 4.271 4.279 . 0 0 "[ . 1 . 2]" 1
372 1 23 TYR QE 1 24 PRO HD3 . . 4.800 4.612 4.607 4.615 . 0 0 "[ . 1 . 2]" 1
373 1 23 TYR QE 1 25 TRP HH2 . . 4.550 4.193 4.191 4.197 . 0 0 "[ . 1 . 2]" 1
374 1 23 TYR QE 1 25 TRP HZ2 . . 4.030 3.516 3.501 3.523 . 0 0 "[ . 1 . 2]" 1
375 1 24 PRO HA 1 26 GLU H . . 4.470 4.329 4.322 4.331 . 0 0 "[ . 1 . 2]" 1
376 1 24 PRO QB 1 25 TRP HD1 . . 4.900 4.170 4.168 4.177 . 0 0 "[ . 1 . 2]" 1
377 1 24 PRO HB2 1 25 TRP H . . 4.570 3.412 3.409 3.417 . 0 0 "[ . 1 . 2]" 1
378 1 24 PRO HB3 1 25 TRP H . . 4.570 4.186 4.185 4.189 . 0 0 "[ . 1 . 2]" 1
379 1 24 PRO HD2 1 25 TRP H . . 3.430 2.653 2.651 2.654 . 0 0 "[ . 1 . 2]" 1
380 1 24 PRO HD2 1 25 TRP HD1 . . 4.110 3.521 3.512 3.530 . 0 0 "[ . 1 . 2]" 1
381 1 24 PRO HD2 1 25 TRP HZ2 . . 5.250 5.253 5.252 5.254 0.004 9 0 "[ . 1 . 2]" 1
382 1 24 PRO HD3 1 26 GLU H . . 5.500 5.058 5.055 5.062 . 0 0 "[ . 1 . 2]" 1
383 1 24 PRO QG 1 25 TRP H . . 4.060 2.446 2.443 2.452 . 0 0 "[ . 1 . 2]" 1
384 1 24 PRO QG 1 26 GLU H . . 4.540 4.395 4.392 4.401 . 0 0 "[ . 1 . 2]" 1
385 1 25 TRP H 1 25 TRP HB3 . . 3.770 3.019 3.018 3.021 . 0 0 "[ . 1 . 2]" 1
386 1 25 TRP H 1 25 TRP HD1 . . 3.660 2.974 2.972 2.979 . 0 0 "[ . 1 . 2]" 1
387 1 25 TRP H 1 26 GLU H . . 2.960 2.123 2.122 2.125 . 0 0 "[ . 1 . 2]" 1
388 1 25 TRP H 1 26 GLU HB2 . . 4.880 4.065 4.060 4.079 . 0 0 "[ . 1 . 2]" 1
389 1 25 TRP HB2 1 25 TRP HE3 . . 3.360 2.733 2.732 2.736 . 0 0 "[ . 1 . 2]" 1
390 1 25 TRP HB3 1 25 TRP HD1 . . 3.630 2.587 2.586 2.589 . 0 0 "[ . 1 . 2]" 1
391 1 25 TRP HB3 1 25 TRP HE3 . . 4.200 4.185 4.184 4.186 . 0 0 "[ . 1 . 2]" 1
392 1 25 TRP HB3 1 26 GLU H . . 4.930 4.272 4.269 4.274 . 0 0 "[ . 1 . 2]" 1
393 1 25 TRP HE3 1 26 GLU HA . . 3.630 2.546 2.537 2.550 . 0 0 "[ . 1 . 2]" 1
394 1 25 TRP HE3 1 26 GLU HB2 . . 3.800 3.046 3.042 3.060 . 0 0 "[ . 1 . 2]" 1
395 1 25 TRP HE3 1 26 GLU QG . . 4.090 3.160 3.090 3.300 . 0 0 "[ . 1 . 2]" 1
396 1 25 TRP HH2 1 26 GLU HB3 . . 5.500 5.035 5.026 5.055 . 0 0 "[ . 1 . 2]" 1
397 1 25 TRP HZ3 1 26 GLU HA . . 4.480 3.408 3.395 3.415 . 0 0 "[ . 1 . 2]" 1
398 1 25 TRP HZ3 1 26 GLU HB2 . . 5.070 2.937 2.930 2.953 . 0 0 "[ . 1 . 2]" 1
399 1 25 TRP HZ3 1 26 GLU QG . . 3.920 2.068 1.992 2.134 . 0 0 "[ . 1 . 2]" 1
400 1 26 GLU H 1 26 GLU HB2 . . 3.970 2.403 2.397 2.414 . 0 0 "[ . 1 . 2]" 1
401 1 26 GLU H 1 26 GLU HB3 . . 3.460 2.912 2.885 2.920 . 0 0 "[ . 1 . 2]" 1
402 1 26 GLU H 1 27 ARG H . . 3.230 3.146 2.776 3.228 . 0 0 "[ . 1 . 2]" 1
403 1 26 GLU HA 1 26 GLU HG2 . . 4.030 2.418 2.099 2.936 . 0 0 "[ . 1 . 2]" 1
404 1 26 GLU HA 1 26 GLU HG3 . . 4.030 2.949 2.245 3.507 . 0 0 "[ . 1 . 2]" 1
405 1 26 GLU HA 1 27 ARG H . . 3.200 2.751 2.706 2.969 . 0 0 "[ . 1 . 2]" 1
406 1 26 GLU HA 1 28 GLY H . . 5.250 3.308 3.148 3.415 . 0 0 "[ . 1 . 2]" 1
407 1 26 GLU HB3 1 27 ARG H . . 4.340 4.231 4.052 4.261 . 0 0 "[ . 1 . 2]" 1
408 1 26 GLU QG 1 27 ARG H . . 4.880 4.479 4.365 4.639 . 0 0 "[ . 1 . 2]" 1
409 1 27 ARG H 1 27 ARG QB . . 3.450 2.539 2.324 2.962 . 0 0 "[ . 1 . 2]" 1
410 1 27 ARG H 1 28 GLY H . . 3.600 2.658 2.436 2.961 . 0 0 "[ . 1 . 2]" 1
411 1 27 ARG HA 1 27 ARG QD . . 4.670 3.790 2.654 4.347 . 0 0 "[ . 1 . 2]" 1
412 1 27 ARG HA 1 28 GLY H . . 3.090 2.912 2.844 2.976 . 0 0 "[ . 1 . 2]" 1
413 1 27 ARG QB 1 28 GLY H . . 4.130 3.843 3.741 4.045 . 0 0 "[ . 1 . 2]" 1
414 1 27 ARG HB2 1 28 GLY H . . 4.770 4.395 4.041 4.524 . 0 0 "[ . 1 . 2]" 1
415 1 27 ARG HB3 1 28 GLY H . . 4.770 4.270 4.043 4.618 . 0 0 "[ . 1 . 2]" 1
416 1 28 GLY H 1 29 LYS H . . 3.620 2.898 2.047 3.588 . 0 0 "[ . 1 . 2]" 1
417 1 29 LYS H 1 29 LYS HB2 . . 4.080 2.932 2.217 4.002 . 0 0 "[ . 1 . 2]" 1
418 1 29 LYS H 1 29 LYS QB . . 3.500 2.699 2.164 3.347 . 0 0 "[ . 1 . 2]" 1
419 1 29 LYS H 1 29 LYS HB3 . . 4.080 3.528 2.770 4.063 . 0 0 "[ . 1 . 2]" 1
420 1 29 LYS HA 1 30 ALA H . . 3.500 2.562 2.141 3.497 . 0 0 "[ . 1 . 2]" 1
421 1 29 LYS QB 1 29 LYS QE . . 3.390 2.591 2.096 3.229 . 0 0 "[ . 1 . 2]" 1
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