NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
430961 |
2jpj   |
15259 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2jpj
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 494
_Distance_constraint_stats_list.Viol_count 821
_Distance_constraint_stats_list.Viol_total 2372.478
_Distance_constraint_stats_list.Viol_max 2.253
_Distance_constraint_stats_list.Viol_rms 0.0901
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0120
_Distance_constraint_stats_list.Viol_average_violations_only 0.1445
_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 0.766 0.079 13 0 "[ . 1 . 2]"
1 2 THR 10.662 0.379 13 0 "[ . 1 . 2]"
1 3 TRP 16.685 0.422 6 0 "[ . 1 . 2]"
1 4 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 ASP 26.609 0.940 16 9 "[ - . ******* .+ 2]"
1 6 ILE 22.359 0.684 13 11 "[ ** . **1**+*.* *-2]"
1 7 GLY 5.798 0.408 10 0 "[ . 1 . 2]"
1 8 GLN 21.111 0.940 16 13 "[ -* . ********.+ **2]"
1 9 GLY 6.230 0.881 16 7 "[ . -**** * .+ 2]"
1 10 ILE 0.004 0.001 10 0 "[ . 1 . 2]"
1 11 GLY 0.056 0.056 9 0 "[ . 1 . 2]"
1 12 ARG 0.656 0.091 15 0 "[ . 1 . 2]"
1 13 VAL 0.201 0.038 9 0 "[ . 1 . 2]"
1 14 ALA 0.099 0.005 16 0 "[ . 1 . 2]"
1 15 TYR 0.062 0.013 5 0 "[ . 1 . 2]"
1 16 TRP 0.002 0.001 11 0 "[ . 1 . 2]"
1 17 VAL 0.410 0.042 12 0 "[ . 1 . 2]"
1 18 GLY 0.049 0.004 11 0 "[ . 1 . 2]"
1 19 LYS 0.165 0.042 12 0 "[ . 1 . 2]"
1 20 ALA 0.200 0.036 1 0 "[ . 1 . 2]"
1 21 LEU 23.792 2.253 5 17 "[ ***+*********- ***2]"
1 22 GLY 5.434 0.926 10 5 "[ - * + * . * 2]"
1 23 ASN 43.761 2.253 5 19 [****+************-*2]
1 24 LEU 6.223 0.455 4 0 "[ . 1 . 2]"
1 25 SER 14.702 2.010 3 11 "[* + * * ***** -*2]"
1 26 ASP 0.089 0.023 3 0 "[ . 1 . 2]"
1 27 VAL 2.322 0.134 17 0 "[ . 1 . 2]"
1 28 ASN 2.026 0.141 13 0 "[ . 1 . 2]"
1 29 GLN 0.648 0.060 14 0 "[ . 1 . 2]"
1 30 ALA 2.522 0.075 12 0 "[ . 1 . 2]"
1 31 SER 0.437 0.026 17 0 "[ . 1 . 2]"
1 32 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 ILE 2.666 0.075 19 0 "[ . 1 . 2]"
1 34 ASN 2.351 0.088 17 0 "[ . 1 . 2]"
1 35 ARG 0.388 0.064 12 0 "[ . 1 . 2]"
1 36 LYS 0.447 0.088 17 0 "[ . 1 . 2]"
1 39 HIS 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 GLY QA 1 2 THR H . . 5.570 2.190 2.111 2.716 . 0 0 "[ . 1 . 2]" 1
2 1 1 GLY QA 1 3 TRP HE1 . . 5.400 4.051 3.887 4.104 . 0 0 "[ . 1 . 2]" 1
3 1 1 GLY QA 1 5 ASP H . . 6.500 6.228 5.756 6.579 0.079 13 0 "[ . 1 . 2]" 1
4 1 2 THR H 1 2 THR HA . . 2.930 2.805 2.799 2.811 . 0 0 "[ . 1 . 2]" 1
5 1 2 THR H 1 2 THR MG . . 4.290 3.146 2.478 3.832 . 0 0 "[ . 1 . 2]" 1
6 1 2 THR H 1 2 THR HB . . 3.450 3.708 3.586 3.829 0.379 13 0 "[ . 1 . 2]" 1
7 1 2 THR HA 1 2 THR HG1 . . 3.500 3.526 3.522 3.530 0.030 1 0 "[ . 1 . 2]" 1
8 1 2 THR HA 1 3 TRP HD1 . . 5.390 5.561 5.541 5.580 0.190 9 0 "[ . 1 . 2]" 1
9 1 2 THR HA 1 3 TRP H . . 3.500 3.172 2.928 3.415 . 0 0 "[ . 1 . 2]" 1
10 1 2 THR HB 1 3 TRP H . . 4.390 4.075 3.904 4.245 . 0 0 "[ . 1 . 2]" 1
11 1 2 THR H 1 3 TRP HD1 . . 3.950 3.519 3.216 3.821 . 0 0 "[ . 1 . 2]" 1
12 1 2 THR MG 1 3 TRP H . . 4.670 4.319 4.222 4.424 . 0 0 "[ . 1 . 2]" 1
13 1 2 THR HG1 1 3 TRP HD1 . . 5.490 4.883 4.229 5.537 0.047 11 0 "[ . 1 . 2]" 1
14 1 2 THR H 1 3 TRP QB . . 6.450 4.395 3.878 4.913 . 0 0 "[ . 1 . 2]" 1
15 1 2 THR H 1 3 TRP HA . . 5.770 4.592 4.036 5.148 . 0 0 "[ . 1 . 2]" 1
16 1 2 THR HA 1 4 ASP H . . 4.700 3.450 3.327 3.568 . 0 0 "[ . 1 . 2]" 1
17 1 2 THR H 1 4 ASP H . . 5.880 4.314 4.116 4.511 . 0 0 "[ . 1 . 2]" 1
18 1 2 THR HB 1 4 ASP QB . . 6.380 5.917 5.852 6.051 . 0 0 "[ . 1 . 2]" 1
19 1 2 THR H 1 4 ASP QB . . 6.060 5.509 5.378 5.912 . 0 0 "[ . 1 . 2]" 1
20 1 2 THR MG 1 5 ASP H . . 5.690 4.355 3.841 4.797 . 0 0 "[ . 1 . 2]" 1
21 1 2 THR H 1 5 ASP H . . 5.750 5.507 5.345 5.669 . 0 0 "[ . 1 . 2]" 1
22 1 2 THR HA 1 5 ASP QB . . 6.000 3.478 3.381 3.597 . 0 0 "[ . 1 . 2]" 1
23 1 2 THR HA 1 5 ASP H . . 4.350 3.312 3.288 3.335 . 0 0 "[ . 1 . 2]" 1
24 1 2 THR H 1 5 ASP QB . . 6.060 5.892 5.758 6.016 . 0 0 "[ . 1 . 2]" 1
25 1 2 THR HA 1 6 ILE H . . 5.380 4.094 4.059 4.128 . 0 0 "[ . 1 . 2]" 1
26 1 2 THR HG1 1 6 ILE HB . . 4.520 4.555 4.533 4.579 0.059 16 0 "[ . 1 . 2]" 1
27 1 2 THR HG1 1 6 ILE QG . . 3.850 3.839 3.812 3.867 0.017 15 0 "[ . 1 . 2]" 1
28 1 2 THR HG1 1 6 ILE MD . . 3.440 2.321 2.079 2.461 . 0 0 "[ . 1 . 2]" 1
29 1 2 THR HB 1 6 ILE QG . . 3.810 2.161 1.977 2.345 . 0 0 "[ . 1 . 2]" 1
30 1 2 THR MG 1 6 ILE H . . 4.780 4.386 3.950 4.807 0.027 2 0 "[ . 1 . 2]" 1
31 1 2 THR HB 1 6 ILE HB . . 4.450 3.891 3.526 4.254 . 0 0 "[ . 1 . 2]" 1
32 1 2 THR HA 1 6 ILE MD . . 5.500 4.127 3.910 4.274 . 0 0 "[ . 1 . 2]" 1
33 1 3 TRP HA 1 3 TRP HD1 . . 4.490 4.368 4.360 4.375 . 0 0 "[ . 1 . 2]" 1
34 1 3 TRP HA 1 3 TRP HE3 . . 4.010 2.805 2.687 2.923 . 0 0 "[ . 1 . 2]" 1
35 1 3 TRP QB 1 3 TRP HZ3 . . 5.130 4.881 4.843 4.920 . 0 0 "[ . 1 . 2]" 1
36 1 3 TRP H 1 3 TRP HD1 . . 3.950 2.674 2.482 2.866 . 0 0 "[ . 1 . 2]" 1
37 1 3 TRP H 1 3 TRP HE3 . . 5.830 4.906 4.791 5.021 . 0 0 "[ . 1 . 2]" 1
38 1 3 TRP H 1 3 TRP HA . . 3.080 2.802 2.753 2.851 . 0 0 "[ . 1 . 2]" 1
39 1 3 TRP QB 1 4 ASP HA . . 4.800 3.935 3.903 3.969 . 0 0 "[ . 1 . 2]" 1
40 1 3 TRP H 1 4 ASP H . . 3.420 2.638 2.503 2.772 . 0 0 "[ . 1 . 2]" 1
41 1 3 TRP QB 1 4 ASP H . . 4.660 2.859 2.823 2.901 . 0 0 "[ . 1 . 2]" 1
42 1 3 TRP H 1 4 ASP QB . . 5.750 4.412 4.174 4.685 . 0 0 "[ . 1 . 2]" 1
43 1 3 TRP H 1 5 ASP H . . 4.350 4.445 4.272 4.617 0.267 18 0 "[ . 1 . 2]" 1
44 1 3 TRP HE3 1 6 ILE MG . . 4.330 4.190 3.992 4.348 0.018 11 0 "[ . 1 . 2]" 1
45 1 3 TRP HZ3 1 6 ILE HB . . 5.500 5.553 5.551 5.554 0.054 14 0 "[ . 1 . 2]" 1
46 1 3 TRP HZ3 1 6 ILE MD . . 5.080 5.166 4.796 5.502 0.422 6 0 "[ . 1 . 2]" 1
47 1 3 TRP HE3 1 6 ILE HB . . 5.500 4.168 4.019 4.318 . 0 0 "[ . 1 . 2]" 1
48 1 3 TRP H 1 6 ILE HB . . 5.890 4.749 4.647 4.852 . 0 0 "[ . 1 . 2]" 1
49 1 3 TRP HE3 1 6 ILE MD . . 4.610 4.592 4.145 4.994 0.384 15 0 "[ . 1 . 2]" 1
50 1 3 TRP HZ3 1 6 ILE MG . . 4.680 4.570 4.474 4.625 . 0 0 "[ . 1 . 2]" 1
51 1 3 TRP HE3 1 7 GLY H . . 5.270 4.862 3.973 5.384 0.114 19 0 "[ . 1 . 2]" 1
52 1 4 ASP H 1 4 ASP HA . . 2.930 2.835 2.807 2.864 . 0 0 "[ . 1 . 2]" 1
53 1 4 ASP H 1 5 ASP QB . . 6.300 4.446 4.276 4.577 . 0 0 "[ . 1 . 2]" 1
54 1 4 ASP H 1 5 ASP H . . 3.440 2.642 2.525 2.754 . 0 0 "[ . 1 . 2]" 1
55 1 4 ASP QB 1 5 ASP H . . 3.990 2.533 2.369 2.668 . 0 0 "[ . 1 . 2]" 1
56 1 4 ASP QB 1 6 ILE H . . 5.380 4.654 4.590 4.762 . 0 0 "[ . 1 . 2]" 1
57 1 4 ASP HA 1 7 GLY H . . 4.720 3.990 3.799 4.280 . 0 0 "[ . 1 . 2]" 1
58 1 5 ASP H 1 5 ASP HA . . 2.830 2.877 2.873 2.880 0.050 8 0 "[ . 1 . 2]" 1
59 1 5 ASP H 1 5 ASP QB . . 3.550 2.176 2.079 2.355 . 0 0 "[ . 1 . 2]" 1
60 1 5 ASP H 1 6 ILE HA . . 5.600 5.130 5.128 5.132 . 0 0 "[ . 1 . 2]" 1
61 1 5 ASP HA 1 6 ILE H . . 3.480 3.545 3.543 3.548 0.068 5 0 "[ . 1 . 2]" 1
62 1 5 ASP QB 1 6 ILE H . . 5.400 2.581 2.467 2.665 . 0 0 "[ . 1 . 2]" 1
63 1 5 ASP H 1 6 ILE HB . . 5.150 4.720 4.693 4.746 . 0 0 "[ . 1 . 2]" 1
64 1 5 ASP QB 1 7 GLY H . . 5.210 4.589 4.465 4.935 . 0 0 "[ . 1 . 2]" 1
65 1 5 ASP H 1 7 GLY HA3 . . 5.500 5.732 5.604 5.908 0.408 10 0 "[ . 1 . 2]" 1
66 1 5 ASP H 1 7 GLY H . . 5.330 3.862 3.692 4.120 . 0 0 "[ . 1 . 2]" 1
67 1 5 ASP H 1 8 GLN QB . . 6.310 5.124 4.683 6.251 . 0 0 "[ . 1 . 2]" 1
68 1 5 ASP HA 1 8 GLN QB . . 4.520 3.159 2.602 4.253 . 0 0 "[ . 1 . 2]" 1
69 1 5 ASP HA 1 8 GLN QG . . 4.410 4.357 2.362 5.350 0.940 16 2 "[ - . 1 .+ 2]" 1
70 1 5 ASP HA 1 8 GLN H . . 5.090 3.610 3.319 4.092 . 0 0 "[ . 1 . 2]" 1
71 1 5 ASP HA 1 8 GLN HG3 . . 5.470 4.891 2.379 6.001 0.531 16 2 "[ . 1- .+ 2]" 1
72 1 5 ASP HA 1 8 GLN HG2 . . 5.220 5.176 4.038 6.009 0.789 16 5 "[ * . * * - .+ 2]" 1
73 1 5 ASP HA 1 9 GLY H . . 5.610 5.438 3.987 6.491 0.881 16 7 "[ . -**** * .+ 2]" 1
74 1 6 ILE HA 1 6 ILE HB . . 3.110 3.020 3.018 3.023 . 0 0 "[ . 1 . 2]" 1
75 1 6 ILE MD 1 6 ILE MG . . 3.350 2.050 1.938 2.117 . 0 0 "[ . 1 . 2]" 1
76 1 6 ILE H 1 6 ILE HB . . 4.070 2.549 2.487 2.607 . 0 0 "[ . 1 . 2]" 1
77 1 6 ILE HA 1 6 ILE MD . . 4.130 3.861 3.843 3.879 . 0 0 "[ . 1 . 2]" 1
78 1 6 ILE H 1 6 ILE MD . . 5.040 3.502 3.405 3.596 . 0 0 "[ . 1 . 2]" 1
79 1 6 ILE HA 1 6 ILE MG . . 3.470 2.341 2.274 2.395 . 0 0 "[ . 1 . 2]" 1
80 1 6 ILE H 1 7 GLY H . . 3.790 2.599 2.460 2.650 . 0 0 "[ . 1 . 2]" 1
81 1 6 ILE MG 1 7 GLY H . . 5.960 3.582 3.156 3.788 . 0 0 "[ . 1 . 2]" 1
82 1 6 ILE MD 1 7 GLY H . . 6.400 4.600 4.292 4.747 . 0 0 "[ . 1 . 2]" 1
83 1 6 ILE MG 1 7 GLY HA3 . . 4.860 4.503 4.135 4.721 . 0 0 "[ . 1 . 2]" 1
84 1 6 ILE HA 1 7 GLY H . . 3.640 3.507 3.481 3.571 . 0 0 "[ . 1 . 2]" 1
85 1 6 ILE H 1 7 GLY QA . . 5.940 4.484 4.386 4.544 . 0 0 "[ . 1 . 2]" 1
86 1 6 ILE HB 1 7 GLY HA3 . . 4.560 4.505 4.296 4.568 0.008 13 0 "[ . 1 . 2]" 1
87 1 6 ILE HB 1 7 GLY H . . 4.370 2.761 2.335 2.915 . 0 0 "[ . 1 . 2]" 1
88 1 6 ILE HB 1 8 GLN H . . 4.620 5.085 4.685 5.304 0.684 13 11 "[ ** . **1**+*.* *-2]" 1
89 1 6 ILE H 1 8 GLN H . . 4.090 4.109 3.820 4.331 0.241 2 0 "[ . 1 . 2]" 1
90 1 7 GLY H 1 7 GLY HA2 . . 3.140 2.863 2.766 2.896 . 0 0 "[ . 1 . 2]" 1
91 1 7 GLY H 1 8 GLN HA . . 6.110 5.080 4.721 5.355 . 0 0 "[ . 1 . 2]" 1
92 1 7 GLY H 1 8 GLN QB . . 6.360 4.330 4.109 4.591 . 0 0 "[ . 1 . 2]" 1
93 1 7 GLY H 1 8 GLN H . . 3.680 2.530 2.420 2.785 . 0 0 "[ . 1 . 2]" 1
94 1 7 GLY HA3 1 8 GLN H . . 3.890 2.882 2.763 3.004 . 0 0 "[ . 1 . 2]" 1
95 1 7 GLY HA2 1 10 ILE HB . . 6.000 4.233 3.282 5.935 . 0 0 "[ . 1 . 2]" 1
96 1 7 GLY HA3 1 10 ILE HB . . 6.000 5.257 4.071 5.982 . 0 0 "[ . 1 . 2]" 1
97 1 7 GLY QA 1 10 ILE H . . 5.320 3.679 3.352 4.073 . 0 0 "[ . 1 . 2]" 1
98 1 8 GLN H 1 8 GLN QB . . 3.200 2.312 2.032 2.838 . 0 0 "[ . 1 . 2]" 1
99 1 8 GLN H 1 8 GLN HG2 . . 5.080 4.292 3.040 4.711 . 0 0 "[ . 1 . 2]" 1
100 1 8 GLN H 1 8 GLN HG3 . . 5.080 4.128 2.908 4.681 . 0 0 "[ . 1 . 2]" 1
101 1 8 GLN HA 1 8 GLN HG2 . . 3.980 2.965 2.107 3.825 . 0 0 "[ . 1 . 2]" 1
102 1 8 GLN QG 1 9 GLY H . . 4.640 4.186 3.488 4.625 . 0 0 "[ . 1 . 2]" 1
103 1 8 GLN HA 1 9 GLY H . . 3.640 3.049 2.463 3.541 . 0 0 "[ . 1 . 2]" 1
104 1 8 GLN QB 1 9 GLY H . . 4.690 3.394 2.589 4.036 . 0 0 "[ . 1 . 2]" 1
105 1 8 GLN HA 1 10 ILE H . . 6.060 4.871 3.748 5.557 . 0 0 "[ . 1 . 2]" 1
106 1 8 GLN HA 1 11 GLY H . . 5.080 4.335 3.751 4.910 . 0 0 "[ . 1 . 2]" 1
107 1 9 GLY H 1 9 GLY HA2 . . 3.080 2.834 2.699 2.930 . 0 0 "[ . 1 . 2]" 1
108 1 9 GLY H 1 9 GLY HA3 . . 2.990 2.556 2.294 2.893 . 0 0 "[ . 1 . 2]" 1
109 1 9 GLY HA3 1 10 ILE H . . 3.300 2.690 2.374 2.989 . 0 0 "[ . 1 . 2]" 1
110 1 9 GLY HA2 1 10 ILE H . . 3.730 3.546 3.477 3.569 . 0 0 "[ . 1 . 2]" 1
111 1 9 GLY H 1 10 ILE H . . 4.330 2.495 1.927 3.225 . 0 0 "[ . 1 . 2]" 1
112 1 9 GLY H 1 10 ILE HB . . 4.930 4.662 3.985 4.928 . 0 0 "[ . 1 . 2]" 1
113 1 9 GLY QA 1 11 GLY H . . 3.970 3.635 3.385 3.722 . 0 0 "[ . 1 . 2]" 1
114 1 9 GLY H 1 12 ARG QG . . 6.230 5.349 4.004 6.225 . 0 0 "[ . 1 . 2]" 1
115 1 9 GLY QA 1 12 ARG H . . 4.200 3.630 3.316 4.007 . 0 0 "[ . 1 . 2]" 1
116 1 9 GLY H 1 12 ARG H . . 5.610 4.768 3.201 5.621 0.011 5 0 "[ . 1 . 2]" 1
117 1 9 GLY HA2 1 12 ARG QB . . 6.000 3.905 2.960 6.051 0.051 16 0 "[ . 1 . 2]" 1
118 1 9 GLY QA 1 13 VAL H . . 5.040 3.765 3.590 3.902 . 0 0 "[ . 1 . 2]" 1
119 1 10 ILE HA 1 10 ILE MD . . 4.410 3.444 2.056 3.875 . 0 0 "[ . 1 . 2]" 1
120 1 10 ILE HA 1 10 ILE MG . . 3.570 2.887 2.294 3.201 . 0 0 "[ . 1 . 2]" 1
121 1 10 ILE H 1 10 ILE QG . . 4.170 3.312 1.935 4.075 . 0 0 "[ . 1 . 2]" 1
122 1 10 ILE HA 1 10 ILE HB . . 3.110 2.666 2.442 3.022 . 0 0 "[ . 1 . 2]" 1
123 1 10 ILE H 1 10 ILE MD . . 5.400 3.795 2.083 4.372 . 0 0 "[ . 1 . 2]" 1
124 1 10 ILE H 1 10 ILE HB . . 4.180 2.525 2.427 2.676 . 0 0 "[ . 1 . 2]" 1
125 1 10 ILE H 1 11 GLY H . . 3.730 2.737 2.604 2.771 . 0 0 "[ . 1 . 2]" 1
126 1 10 ILE MG 1 11 GLY H . . 6.000 2.747 2.030 3.797 . 0 0 "[ . 1 . 2]" 1
127 1 10 ILE HB 1 11 GLY H . . 4.520 3.651 2.881 4.172 . 0 0 "[ . 1 . 2]" 1
128 1 10 ILE H 1 12 ARG H . . 5.440 4.637 4.421 4.727 . 0 0 "[ . 1 . 2]" 1
129 1 10 ILE H 1 13 VAL HB . . 6.400 4.606 4.344 5.189 . 0 0 "[ . 1 . 2]" 1
130 1 10 ILE H 1 13 VAL H . . 5.250 4.794 4.715 5.130 . 0 0 "[ . 1 . 2]" 1
131 1 10 ILE HA 1 13 VAL HB . . 4.380 2.548 2.234 3.535 . 0 0 "[ . 1 . 2]" 1
132 1 10 ILE HB 1 14 ALA H . . 5.770 5.366 4.695 5.770 0.000 9 0 "[ . 1 . 2]" 1
133 1 10 ILE H 1 14 ALA H . . 6.000 5.493 4.626 5.909 . 0 0 "[ . 1 . 2]" 1
134 1 10 ILE HA 1 14 ALA MB . . 3.990 3.667 1.990 3.991 0.001 10 0 "[ . 1 . 2]" 1
135 1 11 GLY H 1 11 GLY HA3 . . 3.080 2.302 2.294 2.363 . 0 0 "[ . 1 . 2]" 1
136 1 11 GLY HA3 1 12 ARG QG . . 4.140 3.750 3.319 3.912 . 0 0 "[ . 1 . 2]" 1
137 1 11 GLY HA3 1 12 ARG H . . 3.530 2.812 2.673 3.489 . 0 0 "[ . 1 . 2]" 1
138 1 11 GLY H 1 12 ARG H . . 3.740 2.791 2.750 2.870 . 0 0 "[ . 1 . 2]" 1
139 1 11 GLY H 1 12 ARG QG . . 5.850 4.424 3.390 4.823 . 0 0 "[ . 1 . 2]" 1
140 1 11 GLY HA3 1 12 ARG HG2 . . 4.070 3.868 3.725 4.126 0.056 9 0 "[ . 1 . 2]" 1
141 1 11 GLY QA 1 12 ARG HE . . 6.830 4.619 3.716 6.497 . 0 0 "[ . 1 . 2]" 1
142 1 11 GLY H 1 13 VAL HB . . 6.480 4.949 4.842 5.672 . 0 0 "[ . 1 . 2]" 1
143 1 11 GLY H 1 13 VAL H . . 5.840 3.936 3.854 4.202 . 0 0 "[ . 1 . 2]" 1
144 1 11 GLY H 1 14 ALA MB . . 6.300 4.712 4.626 5.323 . 0 0 "[ . 1 . 2]" 1
145 1 11 GLY H 1 14 ALA H . . 6.150 4.600 4.522 5.262 . 0 0 "[ . 1 . 2]" 1
146 1 12 ARG HA 1 12 ARG HG2 . . 3.830 2.975 2.527 3.743 . 0 0 "[ . 1 . 2]" 1
147 1 12 ARG H 1 12 ARG QB . . 3.190 2.593 2.312 3.238 0.048 16 0 "[ . 1 . 2]" 1
148 1 12 ARG HA 1 12 ARG HE . . 5.230 4.034 2.434 5.180 . 0 0 "[ . 1 . 2]" 1
149 1 12 ARG H 1 12 ARG QG . . 4.050 2.445 2.083 3.532 . 0 0 "[ . 1 . 2]" 1
150 1 12 ARG H 1 12 ARG HG2 . . 4.640 2.551 2.099 3.898 . 0 0 "[ . 1 . 2]" 1
151 1 12 ARG H 1 12 ARG HG3 . . 4.640 3.495 2.611 4.731 0.091 15 0 "[ . 1 . 2]" 1
152 1 12 ARG QB 1 12 ARG HE . . 4.970 3.696 2.679 4.398 . 0 0 "[ . 1 . 2]" 1
153 1 12 ARG H 1 12 ARG HE . . 4.840 4.420 3.551 4.837 . 0 0 "[ . 1 . 2]" 1
154 1 12 ARG HE 1 12 ARG HG3 . . 3.650 3.201 2.194 3.586 . 0 0 "[ . 1 . 2]" 1
155 1 12 ARG HE 1 12 ARG QG . . 3.120 2.292 2.070 2.870 . 0 0 "[ . 1 . 2]" 1
156 1 12 ARG HE 1 12 ARG HG2 . . 3.650 2.480 2.093 3.564 . 0 0 "[ . 1 . 2]" 1
157 1 12 ARG HA 1 13 VAL H . . 3.500 3.508 3.498 3.538 0.038 9 0 "[ . 1 . 2]" 1
158 1 12 ARG H 1 13 VAL HB . . 5.430 4.498 3.878 4.699 . 0 0 "[ . 1 . 2]" 1
159 1 12 ARG H 1 13 VAL QG . . 5.410 3.764 3.370 3.885 . 0 0 "[ . 1 . 2]" 1
160 1 12 ARG QG 1 13 VAL H . . 5.420 3.764 2.082 4.255 . 0 0 "[ . 1 . 2]" 1
161 1 12 ARG QB 1 13 VAL H . . 5.100 2.819 2.527 3.402 . 0 0 "[ . 1 . 2]" 1
162 1 12 ARG H 1 14 ALA MB . . 6.290 4.597 3.663 4.858 . 0 0 "[ . 1 . 2]" 1
163 1 12 ARG H 1 14 ALA H . . 5.600 3.821 2.744 4.109 . 0 0 "[ . 1 . 2]" 1
164 1 12 ARG HA 1 14 ALA H . . 5.570 4.376 4.019 4.629 . 0 0 "[ . 1 . 2]" 1
165 1 12 ARG H 1 15 TYR QB . . 6.340 5.384 4.680 5.511 . 0 0 "[ . 1 . 2]" 1
166 1 12 ARG QD 1 15 TYR QD . . 6.000 5.408 4.939 6.013 0.013 5 0 "[ . 1 . 2]" 1
167 1 12 ARG HA 1 15 TYR H . . 4.620 3.682 3.506 3.988 . 0 0 "[ . 1 . 2]" 1
168 1 12 ARG QD 1 16 TRP HD1 . . 6.000 5.041 4.420 5.570 . 0 0 "[ . 1 . 2]" 1
169 1 12 ARG QG 1 16 TRP HD1 . . 6.000 5.429 3.453 6.000 . 0 0 "[ . 1 . 2]" 1
170 1 13 VAL HA 1 13 VAL MG1 . . 3.440 2.381 2.340 2.403 . 0 0 "[ . 1 . 2]" 1
171 1 13 VAL H 1 13 VAL MG2 . . 3.180 2.224 2.035 2.329 . 0 0 "[ . 1 . 2]" 1
172 1 13 VAL H 1 13 VAL QG . . 3.610 2.208 2.027 2.308 . 0 0 "[ . 1 . 2]" 1
173 1 13 VAL H 1 13 VAL MG1 . . 4.500 3.765 3.757 3.772 . 0 0 "[ . 1 . 2]" 1
174 1 13 VAL HA 1 13 VAL MG2 . . 3.180 2.378 2.336 2.433 . 0 0 "[ . 1 . 2]" 1
175 1 13 VAL H 1 13 VAL HB . . 4.100 2.545 2.501 2.699 . 0 0 "[ . 1 . 2]" 1
176 1 13 VAL MG1 1 14 ALA HA . . 3.860 3.552 3.347 3.725 . 0 0 "[ . 1 . 2]" 1
177 1 13 VAL H 1 14 ALA MB . . 5.670 4.251 4.093 4.399 . 0 0 "[ . 1 . 2]" 1
178 1 13 VAL H 1 14 ALA H . . 3.630 2.621 2.437 2.829 . 0 0 "[ . 1 . 2]" 1
179 1 13 VAL HB 1 14 ALA H . . 4.220 2.637 2.426 2.774 . 0 0 "[ . 1 . 2]" 1
180 1 13 VAL HB 1 14 ALA HA . . 4.760 4.187 4.104 4.217 . 0 0 "[ . 1 . 2]" 1
181 1 13 VAL MG2 1 14 ALA H . . 4.610 3.835 3.755 3.870 . 0 0 "[ . 1 . 2]" 1
182 1 13 VAL HA 1 14 ALA H . . 3.810 3.532 3.510 3.558 . 0 0 "[ . 1 . 2]" 1
183 1 13 VAL MG1 1 14 ALA H . . 4.610 3.503 3.283 3.662 . 0 0 "[ . 1 . 2]" 1
184 1 13 VAL HA 1 15 TYR QD . . 6.000 5.899 5.670 6.001 0.001 18 0 "[ . 1 . 2]" 1
185 1 13 VAL HB 1 15 TYR H . . 5.900 4.934 4.802 5.040 . 0 0 "[ . 1 . 2]" 1
186 1 13 VAL MG1 1 15 TYR H . . 4.690 4.690 4.670 4.696 0.006 16 0 "[ . 1 . 2]" 1
187 1 13 VAL QG 1 16 TRP HD1 . . 6.000 3.896 3.540 4.187 . 0 0 "[ . 1 . 2]" 1
188 1 13 VAL HA 1 16 TRP H . . 4.800 3.186 3.102 3.254 . 0 0 "[ . 1 . 2]" 1
189 1 13 VAL HA 1 16 TRP HD1 . . 6.000 2.807 2.282 3.121 . 0 0 "[ . 1 . 2]" 1
190 1 13 VAL MG1 1 17 VAL HB . . 3.850 3.168 2.837 3.338 . 0 0 "[ . 1 . 2]" 1
191 1 13 VAL MG1 1 17 VAL HA . . 5.430 4.780 4.515 5.035 . 0 0 "[ . 1 . 2]" 1
192 1 13 VAL HA 1 17 VAL H . . 4.840 4.174 3.937 4.214 . 0 0 "[ . 1 . 2]" 1
193 1 14 ALA H 1 14 ALA MB . . 3.460 2.201 2.034 2.235 . 0 0 "[ . 1 . 2]" 1
194 1 14 ALA H 1 15 TYR QB . . 6.260 4.521 4.507 4.531 . 0 0 "[ . 1 . 2]" 1
195 1 14 ALA H 1 15 TYR H . . 4.480 2.756 2.746 2.770 . 0 0 "[ . 1 . 2]" 1
196 1 14 ALA HA 1 15 TYR H . . 4.380 3.499 3.491 3.505 . 0 0 "[ . 1 . 2]" 1
197 1 14 ALA H 1 15 TYR HA . . 5.820 5.346 5.337 5.357 . 0 0 "[ . 1 . 2]" 1
198 1 14 ALA MB 1 15 TYR H . . 4.170 2.753 2.710 2.844 . 0 0 "[ . 1 . 2]" 1
199 1 14 ALA H 1 16 TRP QB . . 6.210 5.045 5.007 5.218 . 0 0 "[ . 1 . 2]" 1
200 1 14 ALA MB 1 17 VAL H . . 6.390 4.755 4.740 4.801 . 0 0 "[ . 1 . 2]" 1
201 1 14 ALA H 1 17 VAL HB . . 5.860 5.845 5.669 5.863 0.003 11 0 "[ . 1 . 2]" 1
202 1 14 ALA HA 1 17 VAL H . . 4.560 3.538 3.517 3.620 . 0 0 "[ . 1 . 2]" 1
203 1 14 ALA HA 1 17 VAL MG2 . . 4.650 4.406 4.385 4.425 . 0 0 "[ . 1 . 2]" 1
204 1 14 ALA H 1 17 VAL H . . 5.190 4.870 4.789 4.930 . 0 0 "[ . 1 . 2]" 1
205 1 14 ALA HA 1 17 VAL HB . . 4.000 4.001 3.981 4.005 0.005 16 0 "[ . 1 . 2]" 1
206 1 14 ALA H 1 18 GLY H . . 6.000 6.002 5.990 6.004 0.004 11 0 "[ . 1 . 2]" 1
207 1 14 ALA HA 1 18 GLY H . . 5.000 3.956 3.943 4.013 . 0 0 "[ . 1 . 2]" 1
208 1 14 ALA MB 1 18 GLY H . . 6.460 4.582 4.567 4.702 . 0 0 "[ . 1 . 2]" 1
209 1 15 TYR H 1 15 TYR QB . . 3.750 2.249 2.226 2.261 . 0 0 "[ . 1 . 2]" 1
210 1 15 TYR QB 1 16 TRP H . . 4.830 2.823 2.651 2.869 . 0 0 "[ . 1 . 2]" 1
211 1 15 TYR QD 1 16 TRP HD1 . . 6.000 3.784 3.236 4.079 . 0 0 "[ . 1 . 2]" 1
212 1 15 TYR HA 1 16 TRP HD1 . . 6.000 5.852 5.484 5.994 . 0 0 "[ . 1 . 2]" 1
213 1 15 TYR HA 1 16 TRP H . . 3.920 3.488 3.479 3.528 . 0 0 "[ . 1 . 2]" 1
214 1 15 TYR H 1 16 TRP HB2 . . 4.860 4.447 4.410 4.599 . 0 0 "[ . 1 . 2]" 1
215 1 15 TYR QB 1 16 TRP HD1 . . 6.000 3.516 3.213 3.683 . 0 0 "[ . 1 . 2]" 1
216 1 15 TYR QD 1 16 TRP HB2 . . 6.000 5.170 4.774 5.548 . 0 0 "[ . 1 . 2]" 1
217 1 15 TYR H 1 16 TRP H . . 4.290 2.484 2.413 2.544 . 0 0 "[ . 1 . 2]" 1
218 1 15 TYR QE 1 16 TRP HD1 . . 6.000 5.762 5.174 6.000 . 18 0 "[ . 1 . 2]" 1
219 1 15 TYR QD 1 16 TRP HA . . 6.000 3.937 3.148 4.366 . 0 0 "[ . 1 . 2]" 1
220 1 15 TYR QD 1 16 TRP HB3 . . 6.000 5.767 5.267 6.001 0.001 5 0 "[ . 1 . 2]" 1
221 1 15 TYR HA 1 17 VAL MG1 . . 4.870 4.293 4.225 4.309 . 0 0 "[ . 1 . 2]" 1
222 1 15 TYR HA 1 17 VAL H . . 5.770 4.638 4.597 4.650 . 0 0 "[ . 1 . 2]" 1
223 1 15 TYR H 1 17 VAL H . . 5.600 4.172 4.052 4.200 . 0 0 "[ . 1 . 2]" 1
224 1 15 TYR H 1 17 VAL MG1 . . 4.540 3.974 3.889 3.995 . 0 0 "[ . 1 . 2]" 1
225 1 15 TYR HA 1 18 GLY H . . 5.180 3.647 3.533 3.667 . 0 0 "[ . 1 . 2]" 1
226 1 15 TYR QD 1 19 LYS QB . . 6.000 4.481 3.720 5.420 . 0 0 "[ . 1 . 2]" 1
227 1 15 TYR QE 1 19 LYS QB . . 6.000 4.106 3.119 5.090 . 0 0 "[ . 1 . 2]" 1
228 1 16 TRP H 1 16 TRP HB3 . . 3.570 3.517 3.494 3.571 0.001 11 0 "[ . 1 . 2]" 1
229 1 16 TRP H 1 16 TRP HE3 . . 6.180 5.464 5.347 5.573 . 0 0 "[ . 1 . 2]" 1
230 1 16 TRP H 1 16 TRP HA . . 3.080 2.870 2.832 2.876 . 0 0 "[ . 1 . 2]" 1
231 1 16 TRP H 1 16 TRP HB2 . . 3.520 2.227 2.193 2.355 . 0 0 "[ . 1 . 2]" 1
232 1 16 TRP HA 1 16 TRP HZ3 . . 5.500 5.273 5.150 5.498 . 0 0 "[ . 1 . 2]" 1
233 1 16 TRP HB3 1 17 VAL H . . 3.860 3.300 3.242 3.486 . 0 0 "[ . 1 . 2]" 1
234 1 16 TRP QB 1 17 VAL H . . 4.230 2.582 2.509 2.599 . 0 0 "[ . 1 . 2]" 1
235 1 16 TRP H 1 17 VAL QG . . 5.180 3.531 3.504 3.682 . 0 0 "[ . 1 . 2]" 1
236 1 16 TRP HB2 1 17 VAL H . . 4.800 2.699 2.578 2.736 . 0 0 "[ . 1 . 2]" 1
237 1 16 TRP HA 1 17 VAL H . . 3.830 3.546 3.539 3.549 . 0 0 "[ . 1 . 2]" 1
238 1 16 TRP HD1 1 17 VAL MG1 . . 6.000 5.918 5.545 6.000 0.000 10 0 "[ . 1 . 2]" 1
239 1 16 TRP H 1 17 VAL HB . . 5.490 4.963 4.907 5.096 . 0 0 "[ . 1 . 2]" 1
240 1 16 TRP H 1 17 VAL H . . 3.660 2.511 2.477 2.650 . 0 0 "[ . 1 . 2]" 1
241 1 16 TRP QB 1 18 GLY H . . 5.190 4.567 4.551 4.596 . 0 0 "[ . 1 . 2]" 1
242 1 16 TRP HA 1 18 GLY H . . 5.710 4.333 4.301 4.341 . 0 0 "[ . 1 . 2]" 1
243 1 16 TRP H 1 18 GLY H . . 4.730 3.849 3.823 3.948 . 0 0 "[ . 1 . 2]" 1
244 1 16 TRP HB2 1 18 GLY H . . 6.070 4.980 4.899 5.004 . 0 0 "[ . 1 . 2]" 1
245 1 16 TRP HB3 1 18 GLY H . . 6.070 5.313 5.279 5.416 . 0 0 "[ . 1 . 2]" 1
246 1 16 TRP HA 1 20 ALA H . . 4.910 4.217 4.141 4.519 . 0 0 "[ . 1 . 2]" 1
247 1 16 TRP QB 1 20 ALA H . . 6.050 4.899 4.828 5.026 . 0 0 "[ . 1 . 2]" 1
248 1 17 VAL HA 1 17 VAL MG1 . . 3.720 3.203 3.201 3.204 . 0 0 "[ . 1 . 2]" 1
249 1 17 VAL H 1 17 VAL QG . . 3.440 1.959 1.948 1.987 . 0 0 "[ . 1 . 2]" 1
250 1 17 VAL H 1 17 VAL HB . . 3.980 2.587 2.576 2.593 . 0 0 "[ . 1 . 2]" 1
251 1 17 VAL HA 1 17 VAL MG2 . . 3.560 2.303 2.243 2.370 . 0 0 "[ . 1 . 2]" 1
252 1 17 VAL H 1 17 VAL MG2 . . 4.380 3.768 3.767 3.770 . 0 0 "[ . 1 . 2]" 1
253 1 17 VAL H 1 17 VAL MG1 . . 3.060 1.965 1.954 1.995 . 0 0 "[ . 1 . 2]" 1
254 1 17 VAL HA 1 18 GLY H . . 3.670 3.515 3.509 3.517 . 0 0 "[ . 1 . 2]" 1
255 1 17 VAL H 1 18 GLY QA . . 5.380 4.470 4.440 4.475 . 0 0 "[ . 1 . 2]" 1
256 1 17 VAL MG1 1 18 GLY H . . 4.810 2.156 2.148 2.174 . 0 0 "[ . 1 . 2]" 1
257 1 17 VAL MG1 1 18 GLY HA3 . . 3.990 3.473 3.425 3.606 . 0 0 "[ . 1 . 2]" 1
258 1 17 VAL HB 1 18 GLY H . . 4.450 3.980 3.978 3.983 . 0 0 "[ . 1 . 2]" 1
259 1 17 VAL H 1 18 GLY H . . 3.640 2.583 2.571 2.587 . 0 0 "[ . 1 . 2]" 1
260 1 17 VAL MG2 1 18 GLY H . . 4.810 3.687 3.649 3.707 . 0 0 "[ . 1 . 2]" 1
261 1 17 VAL HA 1 19 LYS QG . . 4.670 4.421 4.386 4.446 . 0 0 "[ . 1 . 2]" 1
262 1 17 VAL HA 1 19 LYS H . . 4.500 4.508 4.503 4.542 0.042 12 0 "[ . 1 . 2]" 1
263 1 17 VAL QG 1 19 LYS H . . 4.740 4.160 4.128 4.305 . 0 0 "[ . 1 . 2]" 1
264 1 17 VAL MG2 1 20 ALA H . . 5.310 4.596 4.375 4.706 . 0 0 "[ . 1 . 2]" 1
265 1 17 VAL QG 1 20 ALA H . . 4.440 4.228 4.072 4.297 . 0 0 "[ . 1 . 2]" 1
266 1 17 VAL H 1 20 ALA H . . 4.730 4.740 4.735 4.766 0.036 1 0 "[ . 1 . 2]" 1
267 1 17 VAL HB 1 20 ALA H . . 6.190 5.718 5.552 5.765 . 0 0 "[ . 1 . 2]" 1
268 1 17 VAL MG2 1 21 LEU HA . . 5.180 5.025 4.601 5.180 0.000 4 0 "[ . 1 . 2]" 1
269 1 17 VAL HA 1 21 LEU H . . 5.270 4.214 4.018 4.365 . 0 0 "[ . 1 . 2]" 1
270 1 17 VAL HA 1 21 LEU QD . . 4.470 3.962 3.155 4.292 . 0 0 "[ . 1 . 2]" 1
271 1 18 GLY H 1 18 GLY HA3 . . 3.140 2.298 2.296 2.300 . 0 0 "[ . 1 . 2]" 1
272 1 18 GLY H 1 19 LYS QB . . 6.160 4.922 4.867 5.083 . 0 0 "[ . 1 . 2]" 1
273 1 18 GLY H 1 19 LYS H . . 5.630 2.697 2.634 2.961 . 0 0 "[ . 1 . 2]" 1
274 1 18 GLY HA3 1 19 LYS H . . 4.260 2.777 2.658 2.805 . 0 0 "[ . 1 . 2]" 1
275 1 18 GLY HA3 1 20 ALA H . . 4.840 4.572 4.457 4.595 . 0 0 "[ . 1 . 2]" 1
276 1 18 GLY QA 1 20 ALA H . . 4.250 3.980 3.964 3.984 . 0 0 "[ . 1 . 2]" 1
277 1 18 GLY HA2 1 20 ALA H . . 4.840 4.379 4.363 4.445 . 0 0 "[ . 1 . 2]" 1
278 1 18 GLY H 1 20 ALA H . . 3.980 3.954 3.947 3.967 . 0 0 "[ . 1 . 2]" 1
279 1 18 GLY H 1 21 LEU H . . 5.340 4.796 4.696 4.909 . 0 0 "[ . 1 . 2]" 1
280 1 18 GLY QA 1 21 LEU H . . 5.090 3.543 3.478 3.761 . 0 0 "[ . 1 . 2]" 1
281 1 18 GLY QA 1 22 GLY H . . 5.360 4.383 3.776 4.841 . 0 0 "[ . 1 . 2]" 1
282 1 19 LYS QE 1 19 LYS QG . . 3.210 2.182 2.037 2.352 . 0 0 "[ . 1 . 2]" 1
283 1 19 LYS H 1 19 LYS HA . . 2.920 2.855 2.854 2.859 . 0 0 "[ . 1 . 2]" 1
284 1 19 LYS H 1 19 LYS QD . . 4.260 3.915 3.687 4.143 . 0 0 "[ . 1 . 2]" 1
285 1 19 LYS H 1 19 LYS QB . . 3.710 2.532 2.400 2.606 . 0 0 "[ . 1 . 2]" 1
286 1 19 LYS H 1 19 LYS QG . . 3.670 2.094 1.930 2.380 . 0 0 "[ . 1 . 2]" 1
287 1 19 LYS H 1 20 ALA H . . 4.440 2.494 2.476 2.498 . 0 0 "[ . 1 . 2]" 1
288 1 19 LYS H 1 20 ALA HA . . 6.000 5.128 5.089 5.138 . 0 0 "[ . 1 . 2]" 1
289 1 19 LYS QG 1 21 LEU H . . 4.860 4.368 4.311 4.484 . 0 0 "[ . 1 . 2]" 1
290 1 19 LYS H 1 21 LEU H . . 4.240 4.014 3.945 4.129 . 0 0 "[ . 1 . 2]" 1
291 1 19 LYS H 1 22 GLY H . . 5.010 4.839 4.510 5.012 0.002 6 0 "[ . 1 . 2]" 1
292 1 20 ALA H 1 21 LEU H . . 4.680 2.548 2.492 2.654 . 0 0 "[ . 1 . 2]" 1
293 1 20 ALA MB 1 21 LEU H . . 5.900 2.808 2.713 2.918 . 0 0 "[ . 1 . 2]" 1
294 1 21 LEU H 1 21 LEU QD . . 4.720 3.156 2.322 3.496 . 0 0 "[ . 1 . 2]" 1
295 1 21 LEU H 1 21 LEU HG . . 4.400 3.776 2.596 4.402 0.002 6 0 "[ . 1 . 2]" 1
296 1 21 LEU HA 1 21 LEU HG . . 4.040 2.587 2.112 3.702 . 0 0 "[ . 1 . 2]" 1
297 1 21 LEU H 1 21 LEU QB . . 3.110 2.121 2.033 2.343 . 0 0 "[ . 1 . 2]" 1
298 1 21 LEU HA 1 21 LEU QD . . 3.140 2.476 1.968 2.924 . 0 0 "[ . 1 . 2]" 1
299 1 21 LEU H 1 22 GLY QA . . 5.420 4.351 4.141 4.525 . 0 0 "[ . 1 . 2]" 1
300 1 21 LEU HA 1 22 GLY H . . 3.480 3.479 3.463 3.518 0.038 6 0 "[ . 1 . 2]" 1
301 1 21 LEU HG 1 22 GLY H . . 5.220 4.998 4.593 5.228 0.008 6 0 "[ . 1 . 2]" 1
302 1 21 LEU H 1 22 GLY H . . 3.530 2.400 2.234 2.601 . 0 0 "[ . 1 . 2]" 1
303 1 21 LEU QD 1 22 GLY H . . 6.140 4.203 3.861 4.302 . 0 0 "[ . 1 . 2]" 1
304 1 21 LEU QB 1 22 GLY H . . 5.010 2.902 2.763 2.986 . 0 0 "[ . 1 . 2]" 1
305 1 21 LEU HA 1 23 ASN H . . 4.750 5.934 4.906 7.003 2.253 5 17 "[ ***+*********- ***2]" 1
306 1 22 GLY H 1 23 ASN HB3 . . 6.120 6.027 4.840 7.046 0.926 10 5 "[ - * + * . * 2]" 1
307 1 22 GLY H 1 23 ASN HB2 . . 6.120 5.002 3.548 6.493 0.373 5 0 "[ . 1 . 2]" 1
308 1 22 GLY QA 1 23 ASN H . . 3.090 2.429 2.120 2.816 . 0 0 "[ . 1 . 2]" 1
309 1 23 ASN HA 1 23 ASN HD21 . . 4.250 2.601 1.943 3.659 . 0 0 "[ . 1 . 2]" 1
310 1 23 ASN H 1 23 ASN QB . . 2.980 2.603 2.246 2.949 . 0 0 "[ . 1 . 2]" 1
311 1 23 ASN H 1 23 ASN QD . . 4.770 3.630 2.006 4.515 . 0 0 "[ . 1 . 2]" 1
312 1 23 ASN H 1 23 ASN HD22 . . 5.380 4.828 3.718 5.393 0.013 3 0 "[ . 1 . 2]" 1
313 1 23 ASN HA 1 23 ASN QD . . 3.730 2.532 1.932 3.444 . 0 0 "[ . 1 . 2]" 1
314 1 23 ASN HA 1 23 ASN HD22 . . 4.250 3.673 3.319 4.228 . 0 0 "[ . 1 . 2]" 1
315 1 23 ASN H 1 23 ASN HB3 . . 3.920 3.709 3.157 3.914 . 0 0 "[ . 1 . 2]" 1
316 1 23 ASN H 1 23 ASN HA . . 3.050 2.789 2.273 2.936 . 0 0 "[ . 1 . 2]" 1
317 1 23 ASN H 1 23 ASN HB2 . . 3.920 2.665 2.276 3.052 . 0 0 "[ . 1 . 2]" 1
318 1 23 ASN HB3 1 24 LEU H . . 4.680 4.236 3.462 4.518 . 0 0 "[ . 1 . 2]" 1
319 1 23 ASN H 1 24 LEU QD . . 4.240 3.063 2.048 4.246 0.006 3 0 "[ . 1 . 2]" 1
320 1 23 ASN H 1 24 LEU QB . . 5.070 4.458 3.533 5.038 . 0 0 "[ . 1 . 2]" 1
321 1 23 ASN QD 1 24 LEU QD . . 5.280 4.763 3.497 5.299 0.019 3 0 "[ . 1 . 2]" 1
322 1 23 ASN HB2 1 24 LEU H . . 4.680 4.107 2.701 4.653 . 0 0 "[ . 1 . 2]" 1
323 1 23 ASN H 1 24 LEU HA . . 5.990 5.034 4.051 5.669 . 0 0 "[ . 1 . 2]" 1
324 1 23 ASN HA 1 24 LEU H . . 3.530 2.811 2.234 3.535 0.005 2 0 "[ . 1 . 2]" 1
325 1 23 ASN H 1 25 SER H . . 4.680 5.149 2.666 6.690 2.010 3 11 "[* + * * ***** -*2]" 1
326 1 23 ASN QB 1 25 SER H . . 5.670 5.222 3.511 6.014 0.344 16 0 "[ . 1 . 2]" 1
327 1 23 ASN HA 1 25 SER H . . 5.120 4.583 3.704 5.459 0.339 8 0 "[ . 1 . 2]" 1
328 1 24 LEU H 1 24 LEU HA . . 3.080 2.746 2.298 2.838 . 0 0 "[ . 1 . 2]" 1
329 1 24 LEU H 1 24 LEU HG . . 4.060 3.320 2.711 4.205 0.145 13 0 "[ . 1 . 2]" 1
330 1 24 LEU H 1 24 LEU QB . . 3.830 3.189 2.854 3.388 . 0 0 "[ . 1 . 2]" 1
331 1 24 LEU HA 1 24 LEU HG . . 3.240 3.176 2.211 3.695 0.455 4 0 "[ . 1 . 2]" 1
332 1 24 LEU H 1 24 LEU QD . . 5.160 2.963 2.308 3.919 . 0 0 "[ . 1 . 2]" 1
333 1 24 LEU HA 1 24 LEU QD . . 3.400 3.194 2.803 3.400 . 0 0 "[ . 1 . 2]" 1
334 1 24 LEU HA 1 25 SER H . . 3.110 2.588 2.233 2.903 . 0 0 "[ . 1 . 2]" 1
335 1 24 LEU H 1 25 SER H . . 3.410 2.623 1.918 3.408 . 0 0 "[ . 1 . 2]" 1
336 1 24 LEU QD 1 25 SER H . . 5.760 4.275 3.869 4.581 . 0 0 "[ . 1 . 2]" 1
337 1 24 LEU H 1 25 SER QB . . 5.310 4.109 3.338 5.239 . 0 0 "[ . 1 . 2]" 1
338 1 24 LEU QB 1 25 SER H . . 4.650 3.946 3.774 4.044 . 0 0 "[ . 1 . 2]" 1
339 1 24 LEU HG 1 25 SER H . . 5.000 4.313 3.933 4.832 . 0 0 "[ . 1 . 2]" 1
340 1 24 LEU QB 1 26 ASP H . . 5.530 4.807 3.455 5.516 . 0 0 "[ . 1 . 2]" 1
341 1 24 LEU HG 1 26 ASP H . . 6.020 5.690 5.038 6.020 . 0 0 "[ . 1 . 2]" 1
342 1 24 LEU HA 1 27 VAL H . . 5.130 3.711 3.123 4.803 . 0 0 "[ . 1 . 2]" 1
343 1 25 SER H 1 25 SER HA . . 2.960 2.898 2.856 2.920 . 0 0 "[ . 1 . 2]" 1
344 1 25 SER H 1 26 ASP H . . 3.910 2.379 2.194 2.583 . 0 0 "[ . 1 . 2]" 1
345 1 25 SER HA 1 26 ASP H . . 3.560 3.496 3.236 3.560 . 0 0 "[ . 1 . 2]" 1
346 1 25 SER QB 1 26 ASP H . . 4.260 2.875 2.332 3.789 . 0 0 "[ . 1 . 2]" 1
347 1 25 SER HA 1 27 VAL H . . 4.790 4.073 3.207 4.404 . 0 0 "[ . 1 . 2]" 1
348 1 25 SER H 1 27 VAL H . . 5.120 3.847 3.562 4.418 . 0 0 "[ . 1 . 2]" 1
349 1 25 SER H 1 28 ASN QB . . 5.190 5.038 4.471 5.187 . 0 0 "[ . 1 . 2]" 1
350 1 25 SER QB 1 28 ASN H . . 5.750 4.863 4.362 5.252 . 0 0 "[ . 1 . 2]" 1
351 1 25 SER HA 1 28 ASN H . . 5.040 3.502 3.102 3.777 . 0 0 "[ . 1 . 2]" 1
352 1 25 SER HA 1 29 GLN H . . 5.340 4.796 2.845 5.343 0.003 20 0 "[ . 1 . 2]" 1
353 1 26 ASP H 1 26 ASP QB . . 3.770 2.229 2.055 2.664 . 0 0 "[ . 1 . 2]" 1
354 1 26 ASP H 1 26 ASP HA . . 2.900 2.833 2.782 2.903 0.003 17 0 "[ . 1 . 2]" 1
355 1 26 ASP H 1 27 VAL QG . . 4.800 3.736 3.123 4.019 . 0 0 "[ . 1 . 2]" 1
356 1 26 ASP QB 1 27 VAL H . . 4.370 2.886 2.628 3.536 . 0 0 "[ . 1 . 2]" 1
357 1 26 ASP H 1 27 VAL H . . 3.070 2.592 2.394 2.739 . 0 0 "[ . 1 . 2]" 1
358 1 26 ASP HA 1 27 VAL H . . 3.500 3.457 3.193 3.523 0.023 3 0 "[ . 1 . 2]" 1
359 1 26 ASP HA 1 29 GLN H . . 4.990 3.750 3.339 4.881 . 0 0 "[ . 1 . 2]" 1
360 1 27 VAL H 1 27 VAL HB . . 3.800 2.869 2.475 3.878 0.078 8 0 "[ . 1 . 2]" 1
361 1 27 VAL H 1 27 VAL HA . . 2.770 2.842 2.816 2.904 0.134 17 0 "[ . 1 . 2]" 1
362 1 27 VAL H 1 27 VAL QG . . 3.580 2.170 1.859 3.001 . 0 0 "[ . 1 . 2]" 1
363 1 27 VAL HA 1 27 VAL HB . . 3.050 2.795 2.502 3.023 . 0 0 "[ . 1 . 2]" 1
364 1 27 VAL HB 1 28 ASN H . . 3.830 3.354 2.607 3.931 0.101 9 0 "[ . 1 . 2]" 1
365 1 27 VAL H 1 28 ASN HB2 . . 4.690 4.641 4.282 4.752 0.062 14 0 "[ . 1 . 2]" 1
366 1 27 VAL QG 1 28 ASN H . . 4.370 2.820 1.959 3.464 . 0 0 "[ . 1 . 2]" 1
367 1 27 VAL HA 1 28 ASN H . . 3.500 3.478 3.442 3.541 0.041 17 0 "[ . 1 . 2]" 1
368 1 27 VAL H 1 28 ASN H . . 3.050 2.465 1.896 2.607 . 0 0 "[ . 1 . 2]" 1
369 1 27 VAL H 1 29 GLN H . . 4.420 4.108 2.822 4.449 0.029 14 0 "[ . 1 . 2]" 1
370 1 27 VAL HA 1 29 GLN H . . 4.410 4.201 4.007 4.431 0.021 14 0 "[ . 1 . 2]" 1
371 1 27 VAL QG 1 29 GLN H . . 5.500 4.415 4.035 4.835 . 0 0 "[ . 1 . 2]" 1
372 1 27 VAL HA 1 30 ALA H . . 4.910 3.259 3.130 3.492 . 0 0 "[ . 1 . 2]" 1
373 1 27 VAL QG 1 31 SER H . . 6.420 4.480 3.957 5.323 . 0 0 "[ . 1 . 2]" 1
374 1 28 ASN H 1 28 ASN QB . . 3.030 2.234 2.219 2.253 . 0 0 "[ . 1 . 2]" 1
375 1 28 ASN H 1 28 ASN HA . . 2.880 2.821 2.800 2.861 . 0 0 "[ . 1 . 2]" 1
376 1 28 ASN H 1 28 ASN HD21 . . 4.770 4.737 4.360 4.785 0.015 5 0 "[ . 1 . 2]" 1
377 1 28 ASN H 1 28 ASN QD . . 5.630 4.539 4.223 4.579 . 0 0 "[ . 1 . 2]" 1
378 1 28 ASN HB2 1 28 ASN HD22 . . 3.950 3.929 3.455 3.975 0.025 5 0 "[ . 1 . 2]" 1
379 1 28 ASN HB3 1 28 ASN HD22 . . 3.950 3.497 3.435 4.091 0.141 13 0 "[ . 1 . 2]" 1
380 1 28 ASN QB 1 28 ASN HD22 . . 3.350 3.252 3.233 3.444 0.094 13 0 "[ . 1 . 2]" 1
381 1 28 ASN HB2 1 29 GLN H . . 4.080 3.835 3.740 4.072 . 0 0 "[ . 1 . 2]" 1
382 1 28 ASN HB3 1 29 GLN H . . 4.080 2.694 2.468 2.945 . 0 0 "[ . 1 . 2]" 1
383 1 28 ASN HA 1 29 GLN H . . 3.500 3.520 3.470 3.560 0.060 14 0 "[ . 1 . 2]" 1
384 1 28 ASN H 1 29 GLN QB . . 5.270 4.503 4.275 4.813 . 0 0 "[ . 1 . 2]" 1
385 1 28 ASN HD21 1 29 GLN H . . 5.500 4.254 4.130 5.319 . 0 0 "[ . 1 . 2]" 1
386 1 28 ASN H 1 29 GLN H . . 5.500 2.628 2.509 2.782 . 0 0 "[ . 1 . 2]" 1
387 1 28 ASN HD22 1 29 GLN H . . 5.500 5.504 5.482 5.554 0.054 14 0 "[ . 1 . 2]" 1
388 1 28 ASN H 1 29 GLN HA . . 5.360 5.250 5.161 5.366 0.006 14 0 "[ . 1 . 2]" 1
389 1 28 ASN HA 1 30 ALA H . . 4.860 4.232 3.914 4.391 . 0 0 "[ . 1 . 2]" 1
390 1 28 ASN H 1 30 ALA H . . 4.490 3.944 3.743 4.150 . 0 0 "[ . 1 . 2]" 1
391 1 28 ASN HA 1 31 SER H . . 4.980 3.771 3.614 3.890 . 0 0 "[ . 1 . 2]" 1
392 1 29 GLN H 1 29 GLN HB2 . . 3.700 2.529 2.087 3.625 . 0 0 "[ . 1 . 2]" 1
393 1 29 GLN H 1 29 GLN QB . . 2.820 2.235 2.063 2.560 . 0 0 "[ . 1 . 2]" 1
394 1 29 GLN HA 1 29 GLN QG . . 3.790 2.517 2.085 3.340 . 0 0 "[ . 1 . 2]" 1
395 1 29 GLN HA 1 29 GLN HB2 . . 3.110 2.772 2.381 3.027 . 0 0 "[ . 1 . 2]" 1
396 1 29 GLN HB3 1 29 GLN HE22 . . 5.500 4.202 3.646 4.731 . 0 0 "[ . 1 . 2]" 1
397 1 29 GLN H 1 29 GLN HB3 . . 3.700 3.134 2.449 3.607 . 0 0 "[ . 1 . 2]" 1
398 1 29 GLN H 1 29 GLN QG . . 4.280 2.997 2.162 3.777 . 0 0 "[ . 1 . 2]" 1
399 1 29 GLN HA 1 29 GLN HB3 . . 2.930 2.695 2.467 2.931 0.001 4 0 "[ . 1 . 2]" 1
400 1 29 GLN H 1 29 GLN HA . . 2.940 2.863 2.837 2.875 . 0 0 "[ . 1 . 2]" 1
401 1 29 GLN HE22 1 29 GLN QG . . 3.660 3.301 3.218 3.433 . 0 0 "[ . 1 . 2]" 1
402 1 29 GLN QG 1 30 ALA H . . 6.320 3.927 2.340 4.642 . 0 0 "[ . 1 . 2]" 1
403 1 29 GLN H 1 30 ALA H . . 5.290 2.455 2.405 2.553 . 0 0 "[ . 1 . 2]" 1
404 1 29 GLN HB3 1 30 ALA H . . 4.290 3.518 3.022 4.057 . 0 0 "[ . 1 . 2]" 1
405 1 29 GLN H 1 30 ALA MB . . 5.640 4.132 4.077 4.226 . 0 0 "[ . 1 . 2]" 1
406 1 29 GLN HB2 1 30 ALA H . . 4.290 3.428 2.849 4.079 . 0 0 "[ . 1 . 2]" 1
407 1 29 GLN QB 1 31 SER H . . 4.960 4.680 4.568 4.947 . 0 0 "[ . 1 . 2]" 1
408 1 29 GLN HB3 1 31 SER H . . 5.770 5.241 4.979 5.682 . 0 0 "[ . 1 . 2]" 1
409 1 29 GLN HB2 1 31 SER H . . 5.770 5.290 5.021 5.492 . 0 0 "[ . 1 . 2]" 1
410 1 29 GLN QB 1 32 ARG H . . 5.340 4.777 4.675 4.900 . 0 0 "[ . 1 . 2]" 1
411 1 30 ALA H 1 30 ALA HA . . 2.900 2.813 2.810 2.814 . 0 0 "[ . 1 . 2]" 1
412 1 30 ALA H 1 30 ALA MB . . 2.840 2.207 2.190 2.213 . 0 0 "[ . 1 . 2]" 1
413 1 30 ALA H 1 31 SER QB . . 5.340 4.496 4.440 4.666 . 0 0 "[ . 1 . 2]" 1
414 1 30 ALA HA 1 31 SER H . . 3.500 3.477 3.473 3.486 . 0 0 "[ . 1 . 2]" 1
415 1 30 ALA MB 1 31 SER HB3 . . 4.290 4.309 4.305 4.316 0.026 17 0 "[ . 1 . 2]" 1
416 1 30 ALA MB 1 31 SER HA . . 4.750 3.831 3.810 3.839 . 0 0 "[ . 1 . 2]" 1
417 1 30 ALA MB 1 31 SER H . . 3.490 2.818 2.788 2.828 . 0 0 "[ . 1 . 2]" 1
418 1 30 ALA MB 1 31 SER QB . . 4.400 4.129 4.121 4.150 . 0 0 "[ . 1 . 2]" 1
419 1 30 ALA H 1 31 SER H . . 3.250 2.622 2.620 2.625 . 0 0 "[ . 1 . 2]" 1
420 1 30 ALA MB 1 32 ARG H . . 5.460 4.298 4.294 4.300 . 0 0 "[ . 1 . 2]" 1
421 1 30 ALA H 1 33 ILE H . . 5.500 5.540 5.538 5.545 0.045 19 0 "[ . 1 . 2]" 1
422 1 30 ALA H 1 34 ASN HD21 . . 5.500 5.355 4.935 5.468 . 0 0 "[ . 1 . 2]" 1
423 1 30 ALA H 1 34 ASN HB2 . . 5.500 5.567 5.562 5.575 0.075 12 0 "[ . 1 . 2]" 1
424 1 30 ALA MB 1 34 ASN HD22 . . 5.000 2.538 2.409 2.917 . 0 0 "[ . 1 . 2]" 1
425 1 30 ALA MB 1 34 ASN HD21 . . 4.670 2.342 1.864 2.479 . 0 0 "[ . 1 . 2]" 1
426 1 31 SER HA 1 31 SER HB2 . . 2.740 2.333 2.304 2.418 . 0 0 "[ . 1 . 2]" 1
427 1 31 SER HA 1 31 SER HB3 . . 2.710 2.614 2.502 2.653 . 0 0 "[ . 1 . 2]" 1
428 1 31 SER H 1 31 SER HB3 . . 3.890 2.254 2.198 2.426 . 0 0 "[ . 1 . 2]" 1
429 1 31 SER H 1 31 SER HB2 . . 3.890 3.533 3.512 3.593 . 0 0 "[ . 1 . 2]" 1
430 1 31 SER H 1 31 SER HA . . 2.990 2.781 2.779 2.783 . 0 0 "[ . 1 . 2]" 1
431 1 31 SER HA 1 32 ARG H . . 3.500 3.445 3.444 3.448 . 0 0 "[ . 1 . 2]" 1
432 1 31 SER H 1 32 ARG H . . 3.670 2.698 2.696 2.700 . 0 0 "[ . 1 . 2]" 1
433 1 31 SER QB 1 32 ARG H . . 4.200 3.585 3.570 3.627 . 0 0 "[ . 1 . 2]" 1
434 1 31 SER HA 1 33 ILE H . . 5.040 3.600 3.573 3.613 . 0 0 "[ . 1 . 2]" 1
435 1 31 SER QB 1 33 ILE H . . 4.850 4.774 4.733 4.791 . 0 0 "[ . 1 . 2]" 1
436 1 31 SER HB3 1 33 ILE H . . 5.590 5.421 5.402 5.458 . 0 0 "[ . 1 . 2]" 1
437 1 31 SER HB2 1 33 ILE H . . 5.590 5.303 5.191 5.344 . 0 0 "[ . 1 . 2]" 1
438 1 31 SER QB 1 34 ASN HB2 . . 4.720 4.017 3.947 4.211 . 0 0 "[ . 1 . 2]" 1
439 1 31 SER QB 1 34 ASN HB3 . . 5.340 4.696 4.661 4.799 . 0 0 "[ . 1 . 2]" 1
440 1 31 SER H 1 34 ASN HD21 . . 5.070 4.781 4.450 4.893 . 0 0 "[ . 1 . 2]" 1
441 1 31 SER H 1 34 ASN HB2 . . 5.090 3.938 3.901 4.040 . 0 0 "[ . 1 . 2]" 1
442 1 31 SER HB3 1 34 ASN HB2 . . 4.630 4.555 4.521 4.643 0.013 12 0 "[ . 1 . 2]" 1
443 1 31 SER H 1 34 ASN QB . . 5.120 3.845 3.811 3.934 . 0 0 "[ . 1 . 2]" 1
444 1 31 SER HA 1 34 ASN HB3 . . 4.590 3.242 3.209 3.334 . 0 0 "[ . 1 . 2]" 1
445 1 31 SER HA 1 34 ASN HB2 . . 6.000 2.189 2.104 2.425 . 0 0 "[ . 1 . 2]" 1
446 1 31 SER H 1 34 ASN HB3 . . 5.900 5.374 5.357 5.414 . 0 0 "[ . 1 . 2]" 1
447 1 32 ARG QB 1 32 ARG HE . . 3.840 2.671 2.025 3.571 . 0 0 "[ . 1 . 2]" 1
448 1 32 ARG H 1 32 ARG QB . . 3.210 2.222 2.051 2.516 . 0 0 "[ . 1 . 2]" 1
449 1 32 ARG H 1 32 ARG QG . . 4.540 3.364 2.149 4.053 . 0 0 "[ . 1 . 2]" 1
450 1 32 ARG HE 1 32 ARG QG . . 3.490 2.572 2.069 3.301 . 0 0 "[ . 1 . 2]" 1
451 1 32 ARG HA 1 32 ARG HE . . 4.340 3.756 2.395 4.290 . 0 0 "[ . 1 . 2]" 1
452 1 32 ARG H 1 32 ARG HA . . 2.930 2.840 2.838 2.842 . 0 0 "[ . 1 . 2]" 1
453 1 32 ARG H 1 33 ILE H . . 3.000 2.549 2.545 2.556 . 0 0 "[ . 1 . 2]" 1
454 1 32 ARG HA 1 33 ILE H . . 3.500 3.398 3.389 3.403 . 0 0 "[ . 1 . 2]" 1
455 1 32 ARG H 1 33 ILE MD . . 6.500 3.082 2.989 3.112 . 0 0 "[ . 1 . 2]" 1
456 1 32 ARG H 1 34 ASN H . . 4.100 3.826 3.780 3.845 . 0 0 "[ . 1 . 2]" 1
457 1 32 ARG H 1 34 ASN HB2 . . 5.190 4.524 4.478 4.649 . 0 0 "[ . 1 . 2]" 1
458 1 33 ILE H 1 33 ILE HA . . 3.020 2.934 2.933 2.937 . 0 0 "[ . 1 . 2]" 1
459 1 33 ILE H 1 33 ILE MD . . 5.500 2.206 2.159 2.298 . 0 0 "[ . 1 . 2]" 1
460 1 33 ILE H 1 33 ILE HB . . 3.390 2.955 2.941 2.961 . 0 0 "[ . 1 . 2]" 1
461 1 33 ILE HB 1 33 ILE MD . . 3.580 2.252 2.183 2.268 . 0 0 "[ . 1 . 2]" 1
462 1 33 ILE HA 1 33 ILE HB . . 2.930 3.004 3.002 3.005 0.075 19 0 "[ . 1 . 2]" 1
463 1 33 ILE HA 1 34 ASN H . . 3.500 3.140 3.115 3.198 . 0 0 "[ . 1 . 2]" 1
464 1 33 ILE MD 1 34 ASN HD22 . . 5.500 4.995 4.945 5.501 0.001 17 0 "[ . 1 . 2]" 1
465 1 33 ILE H 1 34 ASN H . . 3.110 1.948 1.876 1.978 . 0 0 "[ . 1 . 2]" 1
466 1 33 ILE MD 1 34 ASN HD21 . . 5.500 3.915 3.831 4.856 . 0 0 "[ . 1 . 2]" 1
467 1 33 ILE H 1 34 ASN QB . . 6.110 3.413 3.402 3.441 . 0 0 "[ . 1 . 2]" 1
468 1 33 ILE MD 1 34 ASN H . . 4.210 3.887 3.750 3.984 . 0 0 "[ . 1 . 2]" 1
469 1 33 ILE HB 1 34 ASN H . . 4.000 3.796 3.696 3.836 . 0 0 "[ . 1 . 2]" 1
470 1 33 ILE HA 1 35 ARG H . . 5.460 4.379 4.097 5.218 . 0 0 "[ . 1 . 2]" 1
471 1 33 ILE MD 1 35 ARG H . . 5.500 5.519 5.503 5.564 0.064 12 0 "[ . 1 . 2]" 1
472 1 34 ASN H 1 34 ASN HD22 . . 5.320 4.846 4.784 5.273 . 0 0 "[ . 1 . 2]" 1
473 1 34 ASN H 1 34 ASN QB . . 3.400 2.323 2.310 2.363 . 0 0 "[ . 1 . 2]" 1
474 1 34 ASN H 1 34 ASN HB3 . . 3.460 3.486 3.477 3.512 0.052 11 0 "[ . 1 . 2]" 1
475 1 34 ASN HB2 1 34 ASN HD22 . . 4.070 3.543 3.460 3.575 . 0 0 "[ . 1 . 2]" 1
476 1 34 ASN H 1 34 ASN HB2 . . 3.880 2.359 2.344 2.402 . 0 0 "[ . 1 . 2]" 1
477 1 34 ASN HA 1 35 ARG H . . 3.890 3.488 3.459 3.573 . 0 0 "[ . 1 . 2]" 1
478 1 34 ASN HB3 1 35 ARG H . . 5.670 3.333 2.751 3.525 . 0 0 "[ . 1 . 2]" 1
479 1 34 ASN HB2 1 35 ARG H . . 5.670 3.060 2.599 3.215 . 0 0 "[ . 1 . 2]" 1
480 1 34 ASN HB3 1 36 LYS H . . 5.280 4.330 2.107 5.125 . 0 0 "[ . 1 . 2]" 1
481 1 34 ASN HB2 1 36 LYS H . . 5.280 4.791 3.475 5.261 . 0 0 "[ . 1 . 2]" 1
482 1 34 ASN HA 1 36 LYS H . . 3.810 3.771 3.509 3.898 0.088 17 0 "[ . 1 . 2]" 1
483 1 35 ARG H 1 35 ARG QB . . 3.620 2.500 2.070 3.407 . 0 0 "[ . 1 . 2]" 1
484 1 35 ARG H 1 35 ARG HA . . 2.930 2.674 2.273 2.907 . 0 0 "[ . 1 . 2]" 1
485 1 35 ARG H 1 35 ARG QG . . 4.810 3.178 2.085 4.139 . 0 0 "[ . 1 . 2]" 1
486 1 35 ARG H 1 36 LYS QG . . 5.450 4.519 3.842 5.433 . 0 0 "[ . 1 . 2]" 1
487 1 35 ARG QG 1 36 LYS H . . 4.490 3.893 2.270 4.475 . 0 0 "[ . 1 . 2]" 1
488 1 36 LYS H 1 36 LYS QD . . 4.770 4.027 2.495 4.777 0.007 14 0 "[ . 1 . 2]" 1
489 1 36 LYS HA 1 36 LYS QD . . 4.310 3.526 2.049 4.306 . 0 0 "[ . 1 . 2]" 1
490 1 36 LYS H 1 36 LYS HA . . 2.900 2.722 2.274 2.901 0.001 19 0 "[ . 1 . 2]" 1
491 1 36 LYS QE 1 36 LYS QG . . 3.420 2.120 1.973 2.249 . 0 0 "[ . 1 . 2]" 1
492 1 39 HIS H 1 39 HIS HB2 . . 3.940 2.750 2.126 3.839 . 0 0 "[ . 1 . 2]" 1
493 1 39 HIS H 1 39 HIS HB3 . . 3.940 3.379 2.497 3.911 . 0 0 "[ . 1 . 2]" 1
494 1 39 HIS H 1 39 HIS QB . . 3.200 2.597 2.101 3.105 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 61
_Distance_constraint_stats_list.Viol_count 477
_Distance_constraint_stats_list.Viol_total 4754.114
_Distance_constraint_stats_list.Viol_max 3.980
_Distance_constraint_stats_list.Viol_rms 0.4590
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1948
_Distance_constraint_stats_list.Viol_average_violations_only 0.4983
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 TRP 5.670 0.292 15 0 "[ . 1 . 2]"
1 4 ASP 0.986 0.058 1 0 "[ . 1 . 2]"
1 5 ASP 0.986 0.058 1 0 "[ . 1 . 2]"
1 6 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 GLY 5.670 0.292 15 0 "[ . 1 . 2]"
1 8 GLN 1.018 0.205 16 0 "[ . 1 . 2]"
1 9 GLY 1.018 0.205 16 0 "[ . 1 . 2]"
1 10 ILE 14.974 1.464 16 5 "[ * *1* -+ 2]"
1 11 GLY 75.190 3.980 11 20 [*********-+*********]
1 12 ARG 38.394 1.343 15 20 [********-*****+*****]
1 13 VAL 7.487 0.274 11 0 "[ . 1 . 2]"
1 14 ALA 29.391 1.464 16 5 "[ * *1* *+ 2]"
1 15 TYR 102.731 3.980 11 20 [********-*+*********]
1 16 TRP 51.367 1.343 15 20 [***********-**+*****]
1 17 VAL 23.677 0.612 14 8 "[ * * *** +.* -]"
1 18 GLY 14.417 0.564 16 1 "[ . 1 .+ 2]"
1 19 LYS 27.623 1.200 1 18 "[+***.***-* *********]"
1 20 ALA 13.062 0.501 1 2 "[+ . 1 - . 2]"
1 21 LEU 23.285 1.489 19 12 "[ ** * *** **.* *+-]"
1 22 GLY 5.012 1.123 19 5 "[ -* * 1 . *+2]"
1 23 ASN 12.101 1.489 19 6 "[ ** * 1 - . *+2]"
1 24 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 GLN 0.000 0.000 7 0 "[ . 1 . 2]"
1 30 ALA 10.591 0.534 20 15 "[****. **** *-** **+]"
1 34 ASN 10.591 0.534 20 15 "[****. **** *-** **+]"
1 35 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 LYS 0.054 0.054 12 0 "[ . 1 . 2]"
1 37 LYS 0.074 0.054 12 0 "[ . 1 . 2]"
1 38 LYS 0.031 0.011 12 0 "[ . 1 . 2]"
1 39 HIS 0.011 0.011 12 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 2 THR H 1 3 TRP H . . 3.500 2.251 1.838 2.665 . 0 0 "[ . 1 . 2]" 2
2 1 5 ASP H 1 6 ILE H . . 3.500 2.486 2.475 2.498 . 0 0 "[ . 1 . 2]" 2
3 1 8 GLN H 1 9 GLY H . . 3.500 2.941 2.445 3.705 0.205 16 0 "[ . 1 . 2]" 2
4 1 12 ARG H 1 13 VAL H . . 3.500 2.297 1.879 2.436 . 0 0 "[ . 1 . 2]" 2
5 1 22 GLY H 1 23 ASN H . . 3.500 3.160 1.965 4.623 1.123 19 5 "[ -* * 1 . *+2]" 2
6 1 23 ASN H 1 24 LEU H . . 3.500 2.829 1.900 3.478 . 0 0 "[ . 1 . 2]" 2
7 1 35 ARG H 1 36 LYS H . . 3.500 2.639 2.555 2.672 . 0 0 "[ . 1 . 2]" 2
8 1 3 TRP HA 1 4 ASP H . . 3.500 3.471 3.458 3.482 . 0 0 "[ . 1 . 2]" 2
9 1 4 ASP HA 1 5 ASP H . . 3.500 3.549 3.540 3.558 0.058 1 0 "[ . 1 . 2]" 2
10 1 10 ILE HA 1 11 GLY H . . 3.500 3.474 3.427 3.492 . 0 0 "[ . 1 . 2]" 2
11 1 19 LYS HA 1 20 ALA H . . 3.500 3.500 3.492 3.502 0.002 17 0 "[ . 1 . 2]" 2
12 1 20 ALA HA 1 21 LEU H . . 3.500 3.487 3.462 3.504 0.004 4 0 "[ . 1 . 2]" 2
13 1 29 GLN HA 1 30 ALA H . . 3.500 3.480 3.459 3.500 0.000 7 0 "[ . 1 . 2]" 2
14 1 35 ARG HA 1 36 LYS H . . 3.500 3.361 3.100 3.475 . 0 0 "[ . 1 . 2]" 2
15 1 19 LYS QB 1 20 ALA H . . 3.500 3.503 3.500 3.525 0.025 1 0 "[ . 1 . 2]" 2
16 1 4 ASP H 1 6 ILE H . . 5.500 4.012 3.938 4.080 . 0 0 "[ . 1 . 2]" 2
17 1 9 GLY H 1 11 GLY H . . 5.500 3.276 2.489 4.407 . 0 0 "[ . 1 . 2]" 2
18 1 13 VAL H 1 15 TYR H . . 5.500 4.123 4.060 4.295 . 0 0 "[ . 1 . 2]" 2
19 1 14 ALA H 1 16 TRP H . . 5.500 4.168 4.136 4.332 . 0 0 "[ . 1 . 2]" 2
20 1 17 VAL H 1 19 LYS H . . 5.500 4.321 4.257 4.624 . 0 0 "[ . 1 . 2]" 2
21 1 21 LEU H 1 23 ASN H . . 5.500 5.195 3.899 6.989 1.489 19 6 "[ ** * 1 - . *+2]" 2
22 1 34 ASN H 1 36 LYS H . . 5.500 3.914 3.591 4.463 . 0 0 "[ . 1 . 2]" 2
23 1 3 TRP HA 1 5 ASP H . . 5.500 4.511 4.508 4.515 . 0 0 "[ . 1 . 2]" 2
24 1 4 ASP HA 1 6 ILE H . . 5.500 4.843 4.798 4.885 . 0 0 "[ . 1 . 2]" 2
25 1 5 ASP HA 1 7 GLY H . . 5.500 4.363 4.037 5.046 . 0 0 "[ . 1 . 2]" 2
26 1 10 ILE HA 1 12 ARG H . . 5.500 4.367 3.479 4.665 . 0 0 "[ . 1 . 2]" 2
27 1 13 VAL HA 1 15 TYR H . . 5.500 3.945 3.865 4.045 . 0 0 "[ . 1 . 2]" 2
28 1 14 ALA HA 1 16 TRP H . . 5.500 4.179 4.131 4.427 . 0 0 "[ . 1 . 2]" 2
29 1 3 TRP HA 1 6 ILE H . . 5.500 3.605 3.537 3.674 . 0 0 "[ . 1 . 2]" 2
30 1 10 ILE HA 1 13 VAL H . . 5.500 3.587 3.461 4.118 . 0 0 "[ . 1 . 2]" 2
31 1 17 VAL HA 1 20 ALA H . . 5.500 3.458 3.247 3.515 . 0 0 "[ . 1 . 2]" 2
32 1 3 TRP HA 1 7 GLY H . . 5.500 3.215 2.617 3.522 . 0 0 "[ . 1 . 2]" 2
33 1 4 ASP HA 1 8 GLN H . . 5.500 4.094 3.133 4.775 . 0 0 "[ . 1 . 2]" 2
34 1 10 ILE HA 1 14 ALA H . . 5.500 3.240 2.290 3.443 . 0 0 "[ . 1 . 2]" 2
35 1 12 ARG HA 1 16 TRP H . . 5.500 5.115 4.783 5.365 . 0 0 "[ . 1 . 2]" 2
36 1 36 LYS H 1 37 LYS H . . 3.500 2.957 2.338 3.496 . 0 0 "[ . 1 . 2]" 2
37 1 37 LYS H 1 38 LYS H . . 3.500 2.602 1.900 3.409 . 0 0 "[ . 1 . 2]" 2
38 1 38 LYS H 1 39 HIS H . . 3.500 2.616 1.899 3.356 . 0 0 "[ . 1 . 2]" 2
39 1 36 LYS HA 1 37 LYS H . . 3.500 2.922 2.267 3.554 0.054 12 0 "[ . 1 . 2]" 2
40 1 37 LYS HA 1 38 LYS H . . 3.500 2.942 2.294 3.511 0.011 15 0 "[ . 1 . 2]" 2
41 1 38 LYS HA 1 39 HIS H . . 3.500 3.139 2.306 3.511 0.011 12 0 "[ . 1 . 2]" 2
42 1 3 TRP O 1 7 GLY H . . 1.800 2.037 1.993 2.092 0.292 15 0 "[ . 1 . 2]" 2
43 1 3 TRP O 1 7 GLY N . . 2.700 2.747 2.743 2.750 0.050 4 0 "[ . 1 . 2]" 2
44 1 10 ILE O 1 14 ALA H . . 1.800 2.188 1.860 3.264 1.464 16 5 "[ * *1* -+ 2]" 2
45 1 10 ILE O 1 14 ALA N . . 2.700 3.061 2.749 4.077 1.377 9 5 "[ * +1* -* 2]" 2
46 1 11 GLY O 1 15 TYR H . . 1.800 3.717 3.034 5.780 3.980 11 20 [*********-+*********] 2
47 1 11 GLY O 1 15 TYR N . . 2.700 4.542 3.841 6.669 3.969 11 20 [*********-+*********] 2
48 1 12 ARG O 1 16 TRP H . . 1.800 2.813 2.456 3.143 1.343 15 20 [********-*****+*****] 2
49 1 12 ARG O 1 16 TRP N . . 2.700 3.606 3.250 3.927 1.227 15 20 [********-*****+*****] 2
50 1 13 VAL O 1 17 VAL H . . 1.800 1.956 1.800 2.005 0.205 11 0 "[ . 1 . 2]" 2
51 1 13 VAL O 1 17 VAL N . . 2.700 2.918 2.770 2.974 0.274 11 0 "[ . 1 . 2]" 2
52 1 14 ALA O 1 18 GLY H . . 1.800 2.181 2.152 2.364 0.564 16 1 "[ . 1 .+ 2]" 2
53 1 14 ALA O 1 18 GLY N . . 2.700 3.040 2.993 3.205 0.505 16 1 "[ . 1 .+ 2]" 2
54 1 15 TYR O 1 19 LYS H . . 1.800 2.481 2.143 2.943 1.143 1 18 "[+***.***-* *********]" 2
55 1 15 TYR O 1 19 LYS N . . 2.700 3.396 3.070 3.900 1.200 1 18 "[+***.***-* *********]" 2
56 1 16 TRP O 1 20 ALA H . . 1.800 2.139 2.109 2.301 0.501 1 2 "[+ . 1 - . 2]" 2
57 1 16 TRP O 1 20 ALA N . . 2.700 3.010 2.980 3.172 0.472 1 0 "[ . 1 . 2]" 2
58 1 17 VAL O 1 21 LEU H . . 1.800 2.259 2.075 2.412 0.612 14 8 "[ * * *** +.* -]" 2
59 1 17 VAL O 1 21 LEU N . . 2.700 3.050 2.899 3.181 0.481 3 0 "[ . 1 . 2]" 2
60 1 30 ALA O 1 34 ASN H . . 1.800 2.302 2.223 2.334 0.534 20 15 "[****. **** *-** **+]" 2
61 1 30 ALA O 1 34 ASN N . . 2.700 2.728 2.725 2.730 0.030 16 0 "[ . 1 . 2]" 2
stop_
save_
Contact the webmaster for help, if required. Tuesday, May 14, 2024 3:17:44 AM GMT (wattos1)