NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
559497 |
2m4y   |
19027 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m4y
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 460
_Distance_constraint_stats_list.Viol_count 252
_Distance_constraint_stats_list.Viol_total 37.229
_Distance_constraint_stats_list.Viol_max 0.108
_Distance_constraint_stats_list.Viol_rms 0.0062
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0008
_Distance_constraint_stats_list.Viol_average_violations_only 0.0148
_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 0.120 0.013 6 0 "[ . 1]"
1 2 THR 0.156 0.022 9 0 "[ . 1]"
1 3 ALA 0.097 0.020 6 0 "[ . 1]"
1 4 TYR 0.250 0.030 1 0 "[ . 1]"
1 5 ARG 0.157 0.039 6 0 "[ . 1]"
1 6 CYS 0.030 0.029 4 0 "[ . 1]"
1 7 PRO 0.000 0.000 . 0 "[ . 1]"
1 8 VAL 0.033 0.018 9 0 "[ . 1]"
1 9 CYS 0.758 0.108 1 0 "[ . 1]"
1 10 ASP 0.672 0.077 10 0 "[ . 1]"
1 11 TYR 0.000 0.000 . 0 "[ . 1]"
1 12 THR 0.175 0.039 6 0 "[ . 1]"
1 13 TYR 0.173 0.021 4 0 "[ . 1]"
1 14 ASP 0.221 0.021 4 0 "[ . 1]"
1 15 GLU 0.200 0.022 9 0 "[ . 1]"
1 16 GLY 0.068 0.013 6 0 "[ . 1]"
1 17 LYS 0.031 0.011 3 0 "[ . 1]"
1 18 GLY 0.023 0.006 1 0 "[ . 1]"
1 19 ASP 0.019 0.019 4 0 "[ . 1]"
1 20 PRO 0.002 0.002 2 0 "[ . 1]"
1 21 ARG 0.019 0.019 4 0 "[ . 1]"
1 22 GLU 0.017 0.007 4 0 "[ . 1]"
1 23 GLY 0.000 0.000 . 0 "[ . 1]"
1 24 PHE 0.031 0.008 1 0 "[ . 1]"
1 25 PRO 0.002 0.002 2 0 "[ . 1]"
1 26 ALA 0.000 0.000 . 0 "[ . 1]"
1 27 GLY 0.023 0.006 1 0 "[ . 1]"
1 28 THR 0.026 0.005 6 0 "[ . 1]"
1 29 ARG 0.145 0.067 6 0 "[ . 1]"
1 30 TRP 0.121 0.018 9 0 "[ . 1]"
1 31 ASP 0.114 0.067 6 0 "[ . 1]"
1 32 GLN 0.001 0.001 5 0 "[ . 1]"
1 33 ILE 0.074 0.008 4 0 "[ . 1]"
1 34 PRO 0.026 0.008 1 0 "[ . 1]"
1 35 ASP 0.007 0.004 4 0 "[ . 1]"
1 36 ASP 0.000 0.000 . 0 "[ . 1]"
1 37 TRP 0.038 0.005 9 0 "[ . 1]"
1 38 CYS 0.014 0.005 9 0 "[ . 1]"
1 39 CYS 0.002 0.002 6 0 "[ . 1]"
1 40 PRO 1.220 0.088 3 0 "[ . 1]"
1 41 ASP 0.000 0.000 . 0 "[ . 1]"
1 42 CYS 0.965 0.108 1 0 "[ . 1]"
1 43 SER 0.768 0.088 3 0 "[ . 1]"
1 44 VAL 0.000 0.000 . 0 "[ . 1]"
1 45 ARG 0.100 0.018 9 0 "[ . 1]"
1 46 GLU 0.012 0.006 7 0 "[ . 1]"
1 47 LYS 0.061 0.008 4 0 "[ . 1]"
1 48 VAL 0.011 0.007 6 0 "[ . 1]"
1 49 ASP 0.080 0.015 2 0 "[ . 1]"
1 50 PHE 0.308 0.030 1 0 "[ . 1]"
1 51 GLU 0.032 0.013 6 0 "[ . 1]"
1 52 ARG 0.004 0.004 1 0 "[ . 1]"
1 53 MET 0.021 0.020 6 0 "[ . 1]"
1 54 GLY 0.000 0.000 . 0 "[ . 1]"
1 55 GLY 0.000 0.000 . 0 "[ . 1]"
1 56 LYS 0.000 0.000 . 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 MET HA 1 2 THR H . . 3.230 2.350 2.302 2.374 . 0 0 "[ . 1]" 1
2 1 1 MET HA 1 2 THR HB . . 4.720 4.723 4.695 4.731 0.011 1 0 "[ . 1]" 1
3 1 1 MET QB 1 1 MET ME . . 3.740 3.123 2.743 3.555 . 0 0 "[ . 1]" 1
4 1 1 MET QB 1 2 THR H . . 3.610 2.521 2.465 2.637 . 0 0 "[ . 1]" 1
5 1 1 MET QB 1 16 GLY H . . 4.390 4.375 4.171 4.403 0.013 6 0 "[ . 1]" 1
6 1 1 MET QB 1 16 GLY QA . . 4.920 4.482 3.603 4.922 0.002 1 0 "[ . 1]" 1
7 1 2 THR H 1 2 THR HB . . 4.130 2.485 2.474 2.498 . 0 0 "[ . 1]" 1
8 1 2 THR H 1 2 THR MG . . 4.080 3.785 3.781 3.790 . 0 0 "[ . 1]" 1
9 1 2 THR H 1 3 ALA H . . 4.580 4.568 4.561 4.569 . 0 0 "[ . 1]" 1
10 1 2 THR HA 1 2 THR MG . . 3.570 2.345 2.316 2.365 . 0 0 "[ . 1]" 1
11 1 2 THR HA 1 3 ALA H . . 3.300 2.229 2.216 2.234 . 0 0 "[ . 1]" 1
12 1 2 THR HA 1 3 ALA MB . . 4.650 3.834 3.792 3.907 . 0 0 "[ . 1]" 1
13 1 2 THR HB 1 3 ALA H . . 4.630 3.973 3.947 4.000 . 0 0 "[ . 1]" 1
14 1 2 THR HB 1 3 ALA MB . . 5.150 5.100 5.053 5.146 . 0 0 "[ . 1]" 1
15 1 2 THR HB 1 4 TYR QD . . 4.690 4.602 4.507 4.695 0.005 4 0 "[ . 1]" 1
16 1 2 THR HB 1 15 GLU QG . . 4.550 3.386 2.814 4.109 . 0 0 "[ . 1]" 1
17 1 2 THR HB 1 30 TRP HD1 . . 3.980 2.936 2.273 3.550 . 0 0 "[ . 1]" 1
18 1 2 THR MG 1 3 ALA H . . 3.860 2.121 1.993 2.252 . 0 0 "[ . 1]" 1
19 1 2 THR MG 1 3 ALA HA . . 4.450 3.342 3.290 3.411 . 0 0 "[ . 1]" 1
20 1 2 THR MG 1 3 ALA MB . . 4.020 3.943 3.930 3.977 . 0 0 "[ . 1]" 1
21 1 2 THR MG 1 4 TYR QD . . 3.690 2.288 2.086 2.431 . 0 0 "[ . 1]" 1
22 1 2 THR MG 1 15 GLU H . . 4.650 4.658 4.639 4.672 0.022 9 0 "[ . 1]" 1
23 1 2 THR MG 1 15 GLU QG . . 4.500 4.007 3.410 4.503 0.003 7 0 "[ . 1]" 1
24 1 2 THR MG 1 52 ARG QB . . 4.510 3.700 2.691 4.217 . 0 0 "[ . 1]" 1
25 1 2 THR MG 1 53 MET H . . 5.500 5.013 3.898 5.328 . 0 0 "[ . 1]" 1
26 1 3 ALA H 1 3 ALA MB . . 3.470 2.711 2.683 2.760 . 0 0 "[ . 1]" 1
27 1 3 ALA H 1 4 TYR H . . 4.360 3.999 3.965 4.030 . 0 0 "[ . 1]" 1
28 1 3 ALA HA 1 4 TYR H . . 3.300 2.143 2.141 2.144 . 0 0 "[ . 1]" 1
29 1 3 ALA HA 1 4 TYR HB2 . . 5.260 4.411 4.387 4.436 . 0 0 "[ . 1]" 1
30 1 3 ALA HA 1 4 TYR QD . . 4.330 4.077 3.823 4.307 . 0 0 "[ . 1]" 1
31 1 3 ALA HA 1 14 ASP H . . 5.500 5.492 5.461 5.516 0.016 7 0 "[ . 1]" 1
32 1 3 ALA HA 1 14 ASP HA . . 3.480 3.015 2.861 3.090 . 0 0 "[ . 1]" 1
33 1 3 ALA HA 1 14 ASP HB2 . . 4.640 3.687 3.418 3.901 . 0 0 "[ . 1]" 1
34 1 3 ALA HA 1 15 GLU H . . 4.110 3.519 3.225 3.794 . 0 0 "[ . 1]" 1
35 1 3 ALA MB 1 4 TYR H . . 3.750 3.303 3.270 3.319 . 0 0 "[ . 1]" 1
36 1 3 ALA MB 1 14 ASP HA . . 3.700 3.670 3.568 3.706 0.006 7 0 "[ . 1]" 1
37 1 3 ALA MB 1 14 ASP HB2 . . 3.930 2.861 2.563 3.152 . 0 0 "[ . 1]" 1
38 1 3 ALA MB 1 14 ASP HB3 . . 4.670 4.172 3.966 4.430 . 0 0 "[ . 1]" 1
39 1 3 ALA MB 1 15 GLU H . . 4.650 4.296 3.854 4.619 . 0 0 "[ . 1]" 1
40 1 3 ALA MB 1 52 ARG HA . . 5.230 4.315 4.087 4.639 . 0 0 "[ . 1]" 1
41 1 3 ALA MB 1 53 MET HA . . 5.290 4.857 4.546 5.157 . 0 0 "[ . 1]" 1
42 1 3 ALA MB 1 53 MET HB2 . . 4.110 2.857 2.019 4.130 0.020 6 0 "[ . 1]" 1
43 1 3 ALA MB 1 53 MET HB3 . . 4.110 3.890 3.452 4.111 0.001 2 0 "[ . 1]" 1
44 1 4 TYR H 1 4 TYR QD . . 3.880 3.120 3.017 3.324 . 0 0 "[ . 1]" 1
45 1 4 TYR H 1 13 TYR H . . 5.130 4.912 4.782 5.081 . 0 0 "[ . 1]" 1
46 1 4 TYR H 1 14 ASP HB2 . . 4.530 4.405 4.135 4.535 0.005 8 0 "[ . 1]" 1
47 1 4 TYR HA 1 4 TYR QD . . 4.210 2.843 2.692 3.045 . 0 0 "[ . 1]" 1
48 1 4 TYR HA 1 5 ARG H . . 3.270 2.160 2.138 2.224 . 0 0 "[ . 1]" 1
49 1 4 TYR HA 1 52 ARG HA . . 3.780 2.835 2.561 3.243 . 0 0 "[ . 1]" 1
50 1 4 TYR HA 1 53 MET H . . 4.180 3.689 2.879 4.151 . 0 0 "[ . 1]" 1
51 1 4 TYR HB2 1 30 TRP QB . . 4.730 3.814 3.457 4.084 . 0 0 "[ . 1]" 1
52 1 4 TYR HB2 1 50 PHE QD . . 4.590 3.674 3.567 3.789 . 0 0 "[ . 1]" 1
53 1 4 TYR HB3 1 5 ARG H . . 3.870 3.416 2.973 3.778 . 0 0 "[ . 1]" 1
54 1 4 TYR HB3 1 50 PHE HB2 . . 4.780 4.518 4.222 4.723 . 0 0 "[ . 1]" 1
55 1 4 TYR HB3 1 50 PHE HB3 . . 4.130 3.135 2.816 3.542 . 0 0 "[ . 1]" 1
56 1 4 TYR HB3 1 50 PHE QD . . 4.220 2.015 1.990 2.162 . 0 0 "[ . 1]" 1
57 1 4 TYR HB3 1 52 ARG HA . . 5.300 4.984 4.583 5.304 0.004 1 0 "[ . 1]" 1
58 1 4 TYR QD 1 30 TRP H . . 5.500 5.503 5.487 5.509 0.009 8 0 "[ . 1]" 1
59 1 4 TYR QD 1 30 TRP HB2 . . 4.440 3.502 3.021 4.258 . 0 0 "[ . 1]" 1
60 1 4 TYR QD 1 30 TRP HB3 . . 4.440 3.508 3.256 4.061 . 0 0 "[ . 1]" 1
61 1 4 TYR QD 1 30 TRP HD1 . . 4.470 4.130 3.736 4.436 . 0 0 "[ . 1]" 1
62 1 4 TYR QD 1 50 PHE H . . 5.110 5.128 5.116 5.140 0.030 1 0 "[ . 1]" 1
63 1 4 TYR QD 1 50 PHE HB2 . . 4.780 3.471 2.937 3.723 . 0 0 "[ . 1]" 1
64 1 4 TYR QD 1 50 PHE HB3 . . 4.070 2.001 1.984 2.030 . 0 0 "[ . 1]" 1
65 1 4 TYR QD 1 50 PHE QD . . 3.830 2.886 2.580 3.094 . 0 0 "[ . 1]" 1
66 1 4 TYR QD 1 50 PHE QE . . 5.070 4.916 4.514 5.075 0.005 4 0 "[ . 1]" 1
67 1 4 TYR QD 1 52 ARG H . . 4.760 4.189 3.834 4.522 . 0 0 "[ . 1]" 1
68 1 4 TYR QD 1 52 ARG HA . . 4.310 3.696 3.475 3.961 . 0 0 "[ . 1]" 1
69 1 4 TYR QD 1 52 ARG QB . . 4.270 4.143 3.739 4.269 . 0 0 "[ . 1]" 1
70 1 5 ARG H 1 5 ARG QB . . 3.530 2.568 2.463 2.669 . 0 0 "[ . 1]" 1
71 1 5 ARG HA 1 6 CYS H . . 3.350 2.163 2.140 2.180 . 0 0 "[ . 1]" 1
72 1 5 ARG HA 1 12 THR HA . . 3.550 3.483 3.103 3.589 0.039 6 0 "[ . 1]" 1
73 1 5 ARG HA 1 12 THR MG . . 4.580 2.809 1.960 3.531 . 0 0 "[ . 1]" 1
74 1 5 ARG HA 1 13 TYR H . . 4.500 4.411 3.972 4.509 0.009 8 0 "[ . 1]" 1
75 1 5 ARG HA 1 50 PHE QD . . 4.440 4.124 3.769 4.444 0.004 10 0 "[ . 1]" 1
76 1 5 ARG QB 1 5 ARG QD . . 2.990 2.095 1.943 2.455 . 0 0 "[ . 1]" 1
77 1 5 ARG QB 1 53 MET QB . . 4.580 3.786 2.573 4.548 . 0 0 "[ . 1]" 1
78 1 5 ARG QB 1 53 MET QG . . 3.520 2.883 2.076 3.499 . 0 0 "[ . 1]" 1
79 1 5 ARG QD 1 6 CYS H . . 4.410 3.940 3.262 4.439 0.029 4 0 "[ . 1]" 1
80 1 5 ARG QD 1 7 PRO QD . . 3.870 2.753 1.951 3.704 . 0 0 "[ . 1]" 1
81 1 5 ARG QD 1 12 THR MG . . 3.660 2.606 1.792 3.640 . 0 0 "[ . 1]" 1
82 1 6 CYS H 1 50 PHE QD . . 4.200 3.610 3.380 3.795 . 0 0 "[ . 1]" 1
83 1 6 CYS HA 1 50 PHE HA . . 4.990 4.774 4.282 4.989 . 0 0 "[ . 1]" 1
84 1 6 CYS HA 1 51 GLU H . . 5.170 4.928 4.641 5.171 0.001 3 0 "[ . 1]" 1
85 1 8 VAL H 1 9 CYS H . . 5.500 2.613 2.540 2.691 . 0 0 "[ . 1]" 1
86 1 8 VAL HA 1 8 VAL MG1 . . 3.380 2.452 2.153 3.199 . 0 0 "[ . 1]" 1
87 1 8 VAL HA 1 8 VAL MG2 . . 3.380 2.484 2.211 3.191 . 0 0 "[ . 1]" 1
88 1 8 VAL HB 1 9 CYS H . . 4.320 3.483 3.040 4.128 . 0 0 "[ . 1]" 1
89 1 8 VAL QG 1 9 CYS H . . 3.920 3.010 2.237 3.506 . 0 0 "[ . 1]" 1
90 1 8 VAL QG 1 45 ARG HA . . 5.440 5.165 4.107 5.458 0.018 9 0 "[ . 1]" 1
91 1 8 VAL QG 1 45 ARG HB3 . . 3.990 3.627 2.392 3.997 0.007 4 0 "[ . 1]" 1
92 1 8 VAL QG 1 45 ARG QD . . 4.150 3.052 2.642 3.585 . 0 0 "[ . 1]" 1
93 1 8 VAL QG 1 45 ARG QG . . 3.360 2.366 1.872 2.695 . 0 0 "[ . 1]" 1
94 1 8 VAL QG 1 49 ASP QB . . 5.070 3.829 2.421 4.832 . 0 0 "[ . 1]" 1
95 1 9 CYS H 1 9 CYS QB . . 3.700 2.907 2.784 3.111 . 0 0 "[ . 1]" 1
96 1 9 CYS H 1 10 ASP H . . 3.500 2.217 2.149 2.264 . 0 0 "[ . 1]" 1
97 1 9 CYS HA 1 42 CYS HB2 . . 4.410 3.147 2.826 3.270 . 0 0 "[ . 1]" 1
98 1 9 CYS QB 1 10 ASP H . . 4.320 2.469 2.220 2.983 . 0 0 "[ . 1]" 1
99 1 9 CYS QB 1 42 CYS H . . 4.710 3.423 3.389 3.603 . 0 0 "[ . 1]" 1
100 1 9 CYS QB 1 42 CYS HA . . 4.070 2.095 1.972 2.480 . 0 0 "[ . 1]" 1
101 1 9 CYS QB 1 42 CYS HB2 . . 3.340 2.054 1.947 2.189 . 0 0 "[ . 1]" 1
102 1 9 CYS QB 1 42 CYS HB3 . . 3.620 3.471 3.438 3.504 . 0 0 "[ . 1]" 1
103 1 9 CYS HB2 1 42 CYS HB2 . . 4.070 2.551 1.968 2.851 . 0 0 "[ . 1]" 1
104 1 9 CYS HB2 1 42 CYS HB3 . . 4.430 4.238 3.575 4.538 0.108 1 0 "[ . 1]" 1
105 1 9 CYS HB3 1 42 CYS HB2 . . 4.070 2.465 2.053 3.185 . 0 0 "[ . 1]" 1
106 1 9 CYS HB3 1 42 CYS HB3 . . 4.430 3.877 3.597 4.478 0.048 2 0 "[ . 1]" 1
107 1 10 ASP H 1 42 CYS HB2 . . 4.090 4.034 3.939 4.167 0.077 10 0 "[ . 1]" 1
108 1 10 ASP HA 1 40 PRO HD2 . . 5.500 4.337 4.236 4.428 . 0 0 "[ . 1]" 1
109 1 10 ASP HA 1 40 PRO HG2 . . 4.780 4.742 4.524 4.832 0.052 5 0 "[ . 1]" 1
110 1 10 ASP QB 1 40 PRO HD2 . . 4.090 4.104 4.030 4.156 0.066 7 0 "[ . 1]" 1
111 1 11 TYR HA 1 11 TYR QD . . 4.200 2.539 2.129 2.896 . 0 0 "[ . 1]" 1
112 1 11 TYR HA 1 12 THR H . . 3.050 2.338 2.333 2.343 . 0 0 "[ . 1]" 1
113 1 11 TYR QB 1 12 THR H . . 4.270 2.570 2.536 2.634 . 0 0 "[ . 1]" 1
114 1 12 THR H 1 12 THR HB . . 3.910 3.374 3.106 3.756 . 0 0 "[ . 1]" 1
115 1 12 THR H 1 12 THR MG . . 4.430 2.170 1.903 2.520 . 0 0 "[ . 1]" 1
116 1 12 THR HA 1 12 THR MG . . 3.580 2.886 2.427 3.190 . 0 0 "[ . 1]" 1
117 1 12 THR HA 1 13 TYR H . . 3.230 2.182 2.158 2.211 . 0 0 "[ . 1]" 1
118 1 12 THR HA 1 50 PHE QD . . 5.430 5.396 5.310 5.450 0.020 7 0 "[ . 1]" 1
119 1 12 THR HB 1 13 TYR H . . 4.730 3.657 3.136 4.018 . 0 0 "[ . 1]" 1
120 1 12 THR MG 1 13 TYR H . . 4.130 4.075 3.988 4.146 0.016 3 0 "[ . 1]" 1
121 1 13 TYR H 1 13 TYR HB2 . . 4.070 3.265 2.871 3.829 . 0 0 "[ . 1]" 1
122 1 13 TYR H 1 13 TYR QB . . 3.520 2.998 2.802 3.268 . 0 0 "[ . 1]" 1
123 1 13 TYR H 1 13 TYR HB3 . . 4.070 3.768 3.536 3.932 . 0 0 "[ . 1]" 1
124 1 13 TYR H 1 14 ASP HB2 . . 5.500 5.477 5.321 5.520 0.020 9 0 "[ . 1]" 1
125 1 13 TYR HA 1 13 TYR QD . . 3.850 3.016 2.466 3.679 . 0 0 "[ . 1]" 1
126 1 13 TYR HA 1 14 ASP H . . 3.160 2.159 2.151 2.176 . 0 0 "[ . 1]" 1
127 1 13 TYR QD 1 14 ASP H . . 4.770 4.508 4.178 4.791 0.021 4 0 "[ . 1]" 1
128 1 13 TYR QD 1 22 GLU QB . . 4.550 4.101 3.354 4.514 . 0 0 "[ . 1]" 1
129 1 13 TYR QD 1 22 GLU HG2 . . 5.170 4.548 2.944 5.175 0.005 1 0 "[ . 1]" 1
130 1 13 TYR QD 1 22 GLU QG . . 4.320 3.707 2.912 4.271 . 0 0 "[ . 1]" 1
131 1 13 TYR QD 1 22 GLU HG3 . . 5.170 4.293 3.614 5.177 0.007 4 0 "[ . 1]" 1
132 1 13 TYR QD 1 33 ILE MD . . 4.810 4.505 4.055 4.813 0.003 5 0 "[ . 1]" 1
133 1 14 ASP H 1 14 ASP HB2 . . 3.830 2.661 2.498 2.774 . 0 0 "[ . 1]" 1
134 1 14 ASP H 1 14 ASP HB3 . . 3.570 2.434 2.334 2.590 . 0 0 "[ . 1]" 1
135 1 14 ASP H 1 15 GLU H . . 4.690 4.610 4.557 4.630 . 0 0 "[ . 1]" 1
136 1 14 ASP H 1 17 LYS QD . . 4.690 3.860 2.266 4.695 0.005 10 0 "[ . 1]" 1
137 1 14 ASP HA 1 15 GLU H . . 3.110 2.246 2.161 2.335 . 0 0 "[ . 1]" 1
138 1 14 ASP HA 1 16 GLY H . . 4.720 4.273 3.791 4.569 . 0 0 "[ . 1]" 1
139 1 14 ASP HA 1 17 LYS H . . 4.600 4.473 4.394 4.611 0.011 3 0 "[ . 1]" 1
140 1 14 ASP HB2 1 15 GLU H . . 4.130 3.973 3.858 4.133 0.003 2 0 "[ . 1]" 1
141 1 14 ASP HB2 1 17 LYS QD . . 4.730 4.077 2.898 4.728 . 0 0 "[ . 1]" 1
142 1 14 ASP HB3 1 17 LYS H . . 4.260 3.041 2.633 3.417 . 0 0 "[ . 1]" 1
143 1 14 ASP HB3 1 17 LYS HA . . 5.070 4.170 3.469 4.461 . 0 0 "[ . 1]" 1
144 1 14 ASP HB3 1 17 LYS QB . . 4.460 1.980 1.887 2.047 . 0 0 "[ . 1]" 1
145 1 14 ASP HB3 1 17 LYS QD . . 4.080 3.000 2.284 3.578 . 0 0 "[ . 1]" 1
146 1 15 GLU H 1 15 GLU HG2 . . 4.480 3.482 2.474 4.006 . 0 0 "[ . 1]" 1
147 1 15 GLU H 1 15 GLU QG . . 3.740 2.855 1.938 3.620 . 0 0 "[ . 1]" 1
148 1 15 GLU H 1 15 GLU HG3 . . 4.480 3.287 1.951 4.155 . 0 0 "[ . 1]" 1
149 1 15 GLU H 1 30 TRP HD1 . . 5.290 4.071 3.420 4.701 . 0 0 "[ . 1]" 1
150 1 15 GLU HA 1 15 GLU QG . . 3.620 2.521 2.049 3.428 . 0 0 "[ . 1]" 1
151 1 15 GLU HA 1 30 TRP HD1 . . 4.720 4.727 4.723 4.738 0.018 9 0 "[ . 1]" 1
152 1 15 GLU QB 1 30 TRP HD1 . . 4.330 3.286 2.474 4.110 . 0 0 "[ . 1]" 1
153 1 15 GLU HB2 1 30 TRP HD1 . . 4.930 3.721 3.064 4.568 . 0 0 "[ . 1]" 1
154 1 15 GLU HB3 1 30 TRP HD1 . . 4.930 4.205 2.501 4.920 . 0 0 "[ . 1]" 1
155 1 15 GLU QG 1 29 ARG HA . . 3.530 2.730 1.976 3.544 0.014 9 0 "[ . 1]" 1
156 1 15 GLU QG 1 30 TRP HD1 . . 3.210 2.286 1.937 2.700 . 0 0 "[ . 1]" 1
157 1 15 GLU HG2 1 30 TRP HD1 . . 3.750 2.855 1.999 3.696 . 0 0 "[ . 1]" 1
158 1 15 GLU HG3 1 30 TRP HD1 . . 3.750 2.707 2.046 3.540 . 0 0 "[ . 1]" 1
159 1 16 GLY H 1 17 LYS H . . 3.680 2.651 2.576 2.718 . 0 0 "[ . 1]" 1
160 1 17 LYS H 1 17 LYS QD . . 4.250 3.989 3.789 4.257 0.007 3 0 "[ . 1]" 1
161 1 17 LYS H 1 18 GLY H . . 3.150 2.415 2.018 2.658 . 0 0 "[ . 1]" 1
162 1 17 LYS HA 1 17 LYS HD2 . . 4.020 2.760 2.180 3.842 . 0 0 "[ . 1]" 1
163 1 17 LYS HA 1 17 LYS QD . . 3.160 2.468 2.162 3.050 . 0 0 "[ . 1]" 1
164 1 17 LYS HA 1 17 LYS HD3 . . 4.020 3.380 2.366 3.998 . 0 0 "[ . 1]" 1
165 1 17 LYS HA 1 17 LYS HG3 . . 3.210 2.483 2.115 2.712 . 0 0 "[ . 1]" 1
166 1 17 LYS QB 1 18 GLY H . . 3.930 2.502 2.416 2.763 . 0 0 "[ . 1]" 1
167 1 17 LYS QD 1 17 LYS HG3 . . 2.530 2.315 2.152 2.488 . 0 0 "[ . 1]" 1
168 1 17 LYS HG3 1 18 GLY H . . 4.720 4.350 4.064 4.653 . 0 0 "[ . 1]" 1
169 1 18 GLY H 1 26 ALA HA . . 4.810 4.333 3.740 4.628 . 0 0 "[ . 1]" 1
170 1 18 GLY H 1 27 GLY H . . 5.170 5.156 5.036 5.175 0.005 4 0 "[ . 1]" 1
171 1 18 GLY QA 1 19 ASP H . . 2.950 2.246 2.139 2.432 . 0 0 "[ . 1]" 1
172 1 18 GLY QA 1 26 ALA HA . . 3.520 2.522 2.363 2.691 . 0 0 "[ . 1]" 1
173 1 18 GLY QA 1 26 ALA MB . . 4.200 3.103 2.708 3.490 . 0 0 "[ . 1]" 1
174 1 18 GLY QA 1 27 GLY H . . 4.430 3.930 3.534 4.436 0.006 1 0 "[ . 1]" 1
175 1 19 ASP HA 1 20 PRO HD2 . . 3.550 2.062 2.040 2.092 . 0 0 "[ . 1]" 1
176 1 19 ASP HA 1 20 PRO HG3 . . 4.780 4.642 4.615 4.677 . 0 0 "[ . 1]" 1
177 1 19 ASP HA 1 21 ARG QB . . 4.470 4.078 3.882 4.489 0.019 4 0 "[ . 1]" 1
178 1 19 ASP HA 1 21 ARG QD . . 4.470 3.776 3.488 4.231 . 0 0 "[ . 1]" 1
179 1 20 PRO HA 1 23 GLY H . . 4.280 3.790 3.167 4.037 . 0 0 "[ . 1]" 1
180 1 20 PRO HA 1 24 PHE H . . 3.850 2.664 2.351 2.864 . 0 0 "[ . 1]" 1
181 1 20 PRO HA 1 25 PRO HA . . 3.890 2.411 2.209 3.000 . 0 0 "[ . 1]" 1
182 1 20 PRO HA 1 25 PRO QD . . 4.270 3.059 2.951 3.159 . 0 0 "[ . 1]" 1
183 1 20 PRO QB 1 25 PRO HA . . 3.720 2.094 1.987 3.035 . 0 0 "[ . 1]" 1
184 1 20 PRO QB 1 25 PRO HB3 . . 2.950 2.036 1.980 2.325 . 0 0 "[ . 1]" 1
185 1 20 PRO HD2 1 21 ARG QB . . 4.300 4.216 4.117 4.286 . 0 0 "[ . 1]" 1
186 1 20 PRO HG3 1 25 PRO HB3 . . 4.130 4.056 3.759 4.132 0.002 2 0 "[ . 1]" 1
187 1 21 ARG H 1 21 ARG QB . . 3.150 2.212 2.115 2.394 . 0 0 "[ . 1]" 1
188 1 21 ARG H 1 21 ARG QG . . 3.710 3.228 2.383 3.566 . 0 0 "[ . 1]" 1
189 1 21 ARG H 1 22 GLU H . . 3.480 2.600 2.413 2.891 . 0 0 "[ . 1]" 1
190 1 21 ARG H 1 23 GLY H . . 4.410 4.222 3.805 4.379 . 0 0 "[ . 1]" 1
191 1 21 ARG HA 1 21 ARG QG . . 3.510 2.375 2.134 3.326 . 0 0 "[ . 1]" 1
192 1 21 ARG QB 1 21 ARG QD . . 3.240 2.152 2.007 2.313 . 0 0 "[ . 1]" 1
193 1 21 ARG QD 1 22 GLU H . . 4.810 4.418 4.013 4.803 . 0 0 "[ . 1]" 1
194 1 21 ARG QG 1 22 GLU H . . 5.340 4.346 2.110 4.741 . 0 0 "[ . 1]" 1
195 1 22 GLU H 1 22 GLU QB . . 3.410 2.321 2.063 2.550 . 0 0 "[ . 1]" 1
196 1 22 GLU H 1 22 GLU HG2 . . 4.480 3.421 2.318 4.481 0.001 1 0 "[ . 1]" 1
197 1 22 GLU H 1 22 GLU QG . . 3.940 3.174 2.294 3.853 . 0 0 "[ . 1]" 1
198 1 22 GLU H 1 22 GLU HG3 . . 4.480 4.101 3.665 4.350 . 0 0 "[ . 1]" 1
199 1 22 GLU HA 1 22 GLU QG . . 3.080 2.663 2.169 3.033 . 0 0 "[ . 1]" 1
200 1 22 GLU QB 1 23 GLY H . . 4.130 3.679 3.238 3.755 . 0 0 "[ . 1]" 1
201 1 22 GLU QB 1 24 PHE H . . 4.090 3.412 3.284 3.563 . 0 0 "[ . 1]" 1
202 1 22 GLU QB 1 24 PHE QD . . 4.750 2.424 2.106 2.696 . 0 0 "[ . 1]" 1
203 1 22 GLU QB 1 24 PHE QE . . 5.340 3.212 2.591 3.704 . 0 0 "[ . 1]" 1
204 1 22 GLU QB 1 33 ILE MD . . 5.340 5.111 4.573 5.343 0.003 1 0 "[ . 1]" 1
205 1 22 GLU HB2 1 23 GLY H . . 4.800 4.028 3.599 4.318 . 0 0 "[ . 1]" 1
206 1 22 GLU HB2 1 24 PHE H . . 4.650 3.691 3.393 4.225 . 0 0 "[ . 1]" 1
207 1 22 GLU HB3 1 23 GLY H . . 4.800 4.272 3.672 4.498 . 0 0 "[ . 1]" 1
208 1 22 GLU HB3 1 24 PHE H . . 4.650 4.210 3.424 4.640 . 0 0 "[ . 1]" 1
209 1 22 GLU QG 1 24 PHE QD . . 5.340 4.085 3.582 4.286 . 0 0 "[ . 1]" 1
210 1 23 GLY QA 1 24 PHE HA . . 4.880 4.006 4.002 4.009 . 0 0 "[ . 1]" 1
211 1 24 PHE H 1 24 PHE QD . . 4.480 3.545 3.328 3.685 . 0 0 "[ . 1]" 1
212 1 24 PHE H 1 24 PHE QE . . 5.200 5.082 4.902 5.204 0.004 6 0 "[ . 1]" 1
213 1 24 PHE HA 1 24 PHE QD . . 3.810 2.383 2.180 2.546 . 0 0 "[ . 1]" 1
214 1 24 PHE HA 1 24 PHE QE . . 4.790 4.520 4.415 4.633 . 0 0 "[ . 1]" 1
215 1 24 PHE HA 1 25 PRO HB3 . . 5.340 5.136 5.136 5.137 . 0 0 "[ . 1]" 1
216 1 24 PHE HA 1 25 PRO HD2 . . 3.600 1.972 1.971 1.973 . 0 0 "[ . 1]" 1
217 1 24 PHE HA 1 25 PRO HD3 . . 3.600 2.730 2.729 2.731 . 0 0 "[ . 1]" 1
218 1 24 PHE HA 1 25 PRO QG . . 4.420 3.835 3.834 3.836 . 0 0 "[ . 1]" 1
219 1 24 PHE HA 1 28 THR MG . . 4.690 2.954 2.293 3.573 . 0 0 "[ . 1]" 1
220 1 24 PHE HB2 1 25 PRO QD . . 4.680 4.362 4.345 4.371 . 0 0 "[ . 1]" 1
221 1 24 PHE HB3 1 28 THR HA . . 5.120 4.817 4.659 4.992 . 0 0 "[ . 1]" 1
222 1 24 PHE HB3 1 28 THR HB . . 4.010 2.355 2.160 2.592 . 0 0 "[ . 1]" 1
223 1 24 PHE HB3 1 28 THR MG . . 3.980 2.019 1.941 2.130 . 0 0 "[ . 1]" 1
224 1 24 PHE HB3 1 33 ILE MD . . 5.180 4.013 3.513 5.134 . 0 0 "[ . 1]" 1
225 1 24 PHE QD 1 25 PRO QD . . 4.990 3.683 3.480 3.867 . 0 0 "[ . 1]" 1
226 1 24 PHE QD 1 28 THR MG . . 4.000 2.060 1.887 2.791 . 0 0 "[ . 1]" 1
227 1 24 PHE QD 1 33 ILE MD . . 5.250 3.372 2.973 4.023 . 0 0 "[ . 1]" 1
228 1 24 PHE QD 1 34 PRO HD3 . . 5.500 5.458 5.259 5.508 0.008 1 0 "[ . 1]" 1
229 1 24 PHE QE 1 28 THR MG . . 4.690 3.632 3.399 3.978 . 0 0 "[ . 1]" 1
230 1 24 PHE QE 1 33 ILE HA . . 4.920 3.699 2.772 4.221 . 0 0 "[ . 1]" 1
231 1 24 PHE QE 1 33 ILE MD . . 3.810 3.128 2.617 3.806 . 0 0 "[ . 1]" 1
232 1 24 PHE QE 1 33 ILE QG . . 4.910 4.217 2.544 4.911 0.001 6 0 "[ . 1]" 1
233 1 24 PHE QE 1 33 ILE MG . . 4.410 3.616 3.088 4.119 . 0 0 "[ . 1]" 1
234 1 24 PHE QE 1 34 PRO HD3 . . 4.550 3.476 3.140 3.766 . 0 0 "[ . 1]" 1
235 1 25 PRO HA 1 26 ALA H . . 3.250 2.526 2.474 2.585 . 0 0 "[ . 1]" 1
236 1 25 PRO HB2 1 26 ALA H . . 4.140 2.317 2.186 2.433 . 0 0 "[ . 1]" 1
237 1 25 PRO HB3 1 26 ALA H . . 4.080 3.312 3.255 3.365 . 0 0 "[ . 1]" 1
238 1 26 ALA H 1 26 ALA MB . . 3.330 2.123 2.029 2.234 . 0 0 "[ . 1]" 1
239 1 26 ALA HA 1 27 GLY H . . 3.380 2.175 2.147 2.244 . 0 0 "[ . 1]" 1
240 1 26 ALA HA 1 27 GLY QA . . 4.360 3.941 3.917 3.986 . 0 0 "[ . 1]" 1
241 1 26 ALA MB 1 27 GLY H . . 3.970 3.061 2.853 3.188 . 0 0 "[ . 1]" 1
242 1 26 ALA MB 1 27 GLY QA . . 4.310 3.650 3.588 3.718 . 0 0 "[ . 1]" 1
243 1 27 GLY H 1 28 THR H . . 3.700 2.728 2.189 2.954 . 0 0 "[ . 1]" 1
244 1 27 GLY QA 1 28 THR HA . . 4.320 4.062 4.020 4.090 . 0 0 "[ . 1]" 1
245 1 28 THR H 1 28 THR HB . . 3.370 2.619 2.509 2.781 . 0 0 "[ . 1]" 1
246 1 28 THR H 1 28 THR MG . . 4.330 3.764 3.737 3.796 . 0 0 "[ . 1]" 1
247 1 28 THR H 1 29 ARG H . . 4.580 4.455 4.381 4.585 0.005 5 0 "[ . 1]" 1
248 1 28 THR HA 1 28 THR MG . . 3.310 2.319 2.249 2.361 . 0 0 "[ . 1]" 1
249 1 28 THR HA 1 29 ARG H . . 3.190 2.164 2.147 2.230 . 0 0 "[ . 1]" 1
250 1 28 THR HA 1 29 ARG QB . . 4.750 4.391 4.085 4.551 . 0 0 "[ . 1]" 1
251 1 28 THR HA 1 32 GLN QB . . 4.370 3.882 3.559 4.347 . 0 0 "[ . 1]" 1
252 1 28 THR HB 1 29 ARG H . . 4.580 4.247 3.933 4.390 . 0 0 "[ . 1]" 1
253 1 28 THR MG 1 29 ARG H . . 3.900 2.685 2.000 3.087 . 0 0 "[ . 1]" 1
254 1 28 THR MG 1 32 GLN H . . 4.720 4.199 3.808 4.603 . 0 0 "[ . 1]" 1
255 1 28 THR MG 1 32 GLN QB . . 3.350 2.469 2.022 3.176 . 0 0 "[ . 1]" 1
256 1 28 THR MG 1 33 ILE H . . 4.420 4.164 3.996 4.358 . 0 0 "[ . 1]" 1
257 1 28 THR MG 1 33 ILE MD . . 4.130 2.991 2.180 4.133 0.003 7 0 "[ . 1]" 1
258 1 28 THR MG 1 33 ILE HG12 . . 4.800 3.925 3.647 4.805 0.005 1 0 "[ . 1]" 1
259 1 28 THR MG 1 33 ILE QG . . 4.090 3.609 3.304 3.758 . 0 0 "[ . 1]" 1
260 1 28 THR MG 1 33 ILE HG13 . . 4.800 4.436 3.631 4.805 0.005 6 0 "[ . 1]" 1
261 1 29 ARG H 1 29 ARG QB . . 3.230 2.527 2.107 3.105 . 0 0 "[ . 1]" 1
262 1 29 ARG H 1 29 ARG QD . . 4.720 3.554 2.157 4.568 . 0 0 "[ . 1]" 1
263 1 29 ARG HA 1 29 ARG QD . . 3.950 3.266 2.200 3.898 . 0 0 "[ . 1]" 1
264 1 29 ARG HA 1 29 ARG QG . . 3.600 2.715 2.094 3.433 . 0 0 "[ . 1]" 1
265 1 29 ARG HA 1 30 TRP H . . 3.330 2.256 2.143 2.435 . 0 0 "[ . 1]" 1
266 1 29 ARG HA 1 30 TRP QB . . 4.720 4.467 4.171 4.530 . 0 0 "[ . 1]" 1
267 1 29 ARG QB 1 29 ARG QD . . 3.150 2.162 1.939 2.320 . 0 0 "[ . 1]" 1
268 1 29 ARG QB 1 30 TRP H . . 3.780 2.841 2.330 3.285 . 0 0 "[ . 1]" 1
269 1 29 ARG QB 1 31 ASP H . . 3.400 2.524 2.285 2.796 . 0 0 "[ . 1]" 1
270 1 29 ARG HB2 1 29 ARG HD2 . . 4.200 3.145 1.997 3.678 . 0 0 "[ . 1]" 1
271 1 29 ARG HB2 1 29 ARG HD3 . . 4.200 3.700 3.240 4.202 0.002 5 0 "[ . 1]" 1
272 1 29 ARG HB2 1 31 ASP H . . 3.940 3.299 2.309 3.940 0.000 4 0 "[ . 1]" 1
273 1 29 ARG HB3 1 29 ARG HD2 . . 4.200 2.503 2.082 2.946 . 0 0 "[ . 1]" 1
274 1 29 ARG HB3 1 29 ARG HD3 . . 4.200 3.066 2.199 3.593 . 0 0 "[ . 1]" 1
275 1 29 ARG HB3 1 31 ASP H . . 3.940 2.942 2.300 4.007 0.067 6 0 "[ . 1]" 1
276 1 30 TRP H 1 30 TRP QB . . 3.070 2.521 2.146 2.620 . 0 0 "[ . 1]" 1
277 1 30 TRP H 1 30 TRP HD1 . . 4.350 2.326 2.059 2.826 . 0 0 "[ . 1]" 1
278 1 30 TRP HA 1 30 TRP HD1 . . 4.350 4.250 3.572 4.350 . 0 0 "[ . 1]" 1
279 1 30 TRP HA 1 33 ILE H . . 3.830 3.599 3.375 3.835 0.005 4 0 "[ . 1]" 1
280 1 30 TRP HA 1 33 ILE HB . . 4.690 4.180 3.819 4.587 . 0 0 "[ . 1]" 1
281 1 30 TRP HA 1 33 ILE MD . . 4.100 2.996 1.932 3.547 . 0 0 "[ . 1]" 1
282 1 30 TRP HA 1 33 ILE HG12 . . 5.230 2.872 2.001 4.792 . 0 0 "[ . 1]" 1
283 1 30 TRP HA 1 33 ILE QG . . 4.580 2.434 1.941 3.972 . 0 0 "[ . 1]" 1
284 1 30 TRP HA 1 33 ILE HG13 . . 5.230 2.939 2.357 4.240 . 0 0 "[ . 1]" 1
285 1 30 TRP QB 1 30 TRP HD1 . . 3.380 2.633 2.587 2.699 . 0 0 "[ . 1]" 1
286 1 30 TRP QB 1 33 ILE MD . . 5.250 4.125 2.973 4.767 . 0 0 "[ . 1]" 1
287 1 31 ASP H 1 31 ASP HB2 . . 4.180 2.844 2.366 3.620 . 0 0 "[ . 1]" 1
288 1 31 ASP H 1 31 ASP QB . . 3.320 2.353 2.241 2.697 . 0 0 "[ . 1]" 1
289 1 31 ASP H 1 31 ASP HB3 . . 4.180 2.607 2.412 2.790 . 0 0 "[ . 1]" 1
290 1 31 ASP H 1 32 GLN H . . 3.860 2.503 2.311 2.693 . 0 0 "[ . 1]" 1
291 1 31 ASP H 1 33 ILE H . . 4.790 4.093 3.918 4.464 . 0 0 "[ . 1]" 1
292 1 31 ASP QB 1 32 GLN H . . 4.440 3.033 2.667 3.683 . 0 0 "[ . 1]" 1
293 1 32 GLN H 1 32 GLN QB . . 3.690 2.303 2.175 2.532 . 0 0 "[ . 1]" 1
294 1 32 GLN H 1 32 GLN QE . . 4.510 3.938 2.241 4.511 0.001 5 0 "[ . 1]" 1
295 1 32 GLN H 1 32 GLN HG2 . . 5.370 3.688 2.120 4.620 . 0 0 "[ . 1]" 1
296 1 32 GLN H 1 32 GLN QG . . 4.520 3.343 2.102 4.059 . 0 0 "[ . 1]" 1
297 1 32 GLN H 1 32 GLN HG3 . . 5.370 4.105 3.345 4.535 . 0 0 "[ . 1]" 1
298 1 32 GLN H 1 33 ILE H . . 3.120 2.592 2.485 2.649 . 0 0 "[ . 1]" 1
299 1 32 GLN H 1 33 ILE HB . . 5.070 4.966 4.874 5.031 . 0 0 "[ . 1]" 1
300 1 32 GLN HA 1 32 GLN QE . . 4.880 2.965 1.998 4.073 . 0 0 "[ . 1]" 1
301 1 32 GLN HA 1 32 GLN QG . . 3.740 2.774 2.409 3.119 . 0 0 "[ . 1]" 1
302 1 32 GLN QB 1 32 GLN QG . . 2.370 2.005 1.960 2.086 . 0 0 "[ . 1]" 1
303 1 32 GLN QB 1 33 ILE HA . . 4.600 4.000 3.879 4.219 . 0 0 "[ . 1]" 1
304 1 32 GLN QB 1 33 ILE MD . . 5.230 3.902 3.353 5.003 . 0 0 "[ . 1]" 1
305 1 33 ILE H 1 33 ILE HB . . 3.300 2.629 2.578 2.638 . 0 0 "[ . 1]" 1
306 1 33 ILE H 1 33 ILE MD . . 4.740 3.057 2.312 3.555 . 0 0 "[ . 1]" 1
307 1 33 ILE H 1 33 ILE HG12 . . 4.150 2.373 1.947 3.761 . 0 0 "[ . 1]" 1
308 1 33 ILE H 1 33 ILE QG . . 3.610 1.987 1.930 2.394 . 0 0 "[ . 1]" 1
309 1 33 ILE H 1 33 ILE HG13 . . 4.150 3.085 1.948 3.520 . 0 0 "[ . 1]" 1
310 1 33 ILE H 1 33 ILE MG . . 4.790 3.765 3.764 3.765 . 0 0 "[ . 1]" 1
311 1 33 ILE H 1 34 PRO HD2 . . 4.860 4.763 4.759 4.789 . 0 0 "[ . 1]" 1
312 1 33 ILE HA 1 33 ILE MD . . 4.400 2.526 1.965 3.826 . 0 0 "[ . 1]" 1
313 1 33 ILE HA 1 33 ILE HG12 . . 4.250 2.995 2.528 3.258 . 0 0 "[ . 1]" 1
314 1 33 ILE HA 1 33 ILE HG13 . . 4.250 3.471 2.422 3.736 . 0 0 "[ . 1]" 1
315 1 33 ILE HA 1 34 PRO HD2 . . 3.400 2.108 2.107 2.109 . 0 0 "[ . 1]" 1
316 1 33 ILE HA 1 34 PRO HD3 . . 3.560 2.258 2.258 2.259 . 0 0 "[ . 1]" 1
317 1 33 ILE HB 1 34 PRO HD2 . . 4.940 4.032 4.030 4.035 . 0 0 "[ . 1]" 1
318 1 33 ILE HB 1 47 LYS HE2 . . 4.550 4.416 3.952 4.554 0.004 1 0 "[ . 1]" 1
319 1 33 ILE HB 1 47 LYS HE3 . . 4.550 4.424 3.710 4.558 0.008 4 0 "[ . 1]" 1
320 1 33 ILE MD 1 33 ILE MG . . 3.670 2.046 1.933 2.874 . 0 0 "[ . 1]" 1
321 1 33 ILE MD 1 34 PRO HD2 . . 5.120 3.326 2.633 4.894 . 0 0 "[ . 1]" 1
322 1 33 ILE MG 1 34 PRO HA . . 5.100 4.074 4.072 4.076 . 0 0 "[ . 1]" 1
323 1 33 ILE MG 1 34 PRO HB2 . . 4.580 4.431 4.428 4.432 . 0 0 "[ . 1]" 1
324 1 33 ILE MG 1 34 PRO HD2 . . 4.120 1.904 1.902 1.905 . 0 0 "[ . 1]" 1
325 1 33 ILE MG 1 34 PRO HD3 . . 3.710 3.282 3.279 3.284 . 0 0 "[ . 1]" 1
326 1 33 ILE MG 1 34 PRO QG . . 4.650 3.042 3.039 3.045 . 0 0 "[ . 1]" 1
327 1 33 ILE MG 1 35 ASP HA . . 5.500 4.089 3.963 4.182 . 0 0 "[ . 1]" 1
328 1 33 ILE MG 1 37 TRP H . . 4.930 4.522 4.288 4.773 . 0 0 "[ . 1]" 1
329 1 33 ILE MG 1 37 TRP HB2 . . 3.950 3.359 2.878 3.755 . 0 0 "[ . 1]" 1
330 1 33 ILE MG 1 37 TRP HB3 . . 4.120 3.867 3.318 4.125 0.005 2 0 "[ . 1]" 1
331 1 33 ILE MG 1 37 TRP HD1 . . 5.310 4.885 4.357 5.235 . 0 0 "[ . 1]" 1
332 1 33 ILE MG 1 47 LYS QE . . 3.860 3.021 2.860 3.143 . 0 0 "[ . 1]" 1
333 1 33 ILE MG 1 47 LYS QG . . 5.340 5.084 4.799 5.339 . 0 0 "[ . 1]" 1
334 1 34 PRO HA 1 35 ASP H . . 3.000 2.154 2.151 2.163 . 0 0 "[ . 1]" 1
335 1 34 PRO HA 1 36 ASP H . . 4.350 3.490 3.364 3.577 . 0 0 "[ . 1]" 1
336 1 34 PRO HB2 1 35 ASP H . . 4.080 3.613 3.493 3.807 . 0 0 "[ . 1]" 1
337 1 34 PRO HB2 1 35 ASP HA . . 5.080 4.882 4.797 4.933 . 0 0 "[ . 1]" 1
338 1 34 PRO HB2 1 36 ASP H . . 3.920 2.696 2.481 2.836 . 0 0 "[ . 1]" 1
339 1 34 PRO HB2 1 37 TRP H . . 3.990 2.989 2.522 3.718 . 0 0 "[ . 1]" 1
340 1 34 PRO HB2 1 37 TRP HB2 . . 4.530 3.337 2.930 4.126 . 0 0 "[ . 1]" 1
341 1 34 PRO HB3 1 35 ASP H . . 4.230 4.056 3.973 4.192 . 0 0 "[ . 1]" 1
342 1 34 PRO HD2 1 37 TRP HB2 . . 4.340 3.774 3.321 3.987 . 0 0 "[ . 1]" 1
343 1 34 PRO HD3 1 37 TRP HB2 . . 5.180 4.946 4.654 5.180 . 0 0 "[ . 1]" 1
344 1 35 ASP H 1 35 ASP QB . . 3.140 2.470 2.223 2.680 . 0 0 "[ . 1]" 1
345 1 35 ASP H 1 36 ASP H . . 3.790 2.550 2.440 2.621 . 0 0 "[ . 1]" 1
346 1 35 ASP HA 1 47 LYS QD . . 4.130 3.566 2.634 4.134 0.004 4 0 "[ . 1]" 1
347 1 35 ASP HA 1 47 LYS QE . . 4.130 2.843 2.053 3.828 . 0 0 "[ . 1]" 1
348 1 36 ASP H 1 36 ASP HB2 . . 3.970 2.446 2.191 2.690 . 0 0 "[ . 1]" 1
349 1 36 ASP H 1 36 ASP QB . . 3.290 2.380 2.169 2.620 . 0 0 "[ . 1]" 1
350 1 36 ASP H 1 36 ASP HB3 . . 3.970 3.418 2.713 3.625 . 0 0 "[ . 1]" 1
351 1 36 ASP H 1 37 TRP H . . 3.590 2.528 2.405 2.842 . 0 0 "[ . 1]" 1
352 1 36 ASP HA 1 37 TRP HB2 . . 5.500 5.448 5.226 5.498 . 0 0 "[ . 1]" 1
353 1 36 ASP QB 1 37 TRP H . . 4.410 3.270 3.010 3.774 . 0 0 "[ . 1]" 1
354 1 37 TRP H 1 37 TRP HB2 . . 3.150 2.235 2.070 2.617 . 0 0 "[ . 1]" 1
355 1 37 TRP HA 1 37 TRP HD1 . . 4.260 3.906 2.218 4.259 . 0 0 "[ . 1]" 1
356 1 37 TRP HA 1 37 TRP HE1 . . 5.500 5.196 4.730 5.381 . 0 0 "[ . 1]" 1
357 1 37 TRP HA 1 38 CYS H . . 3.150 2.201 2.142 2.308 . 0 0 "[ . 1]" 1
358 1 37 TRP HB2 1 38 CYS H . . 4.390 4.305 4.042 4.395 0.005 9 0 "[ . 1]" 1
359 1 37 TRP HB2 1 47 LYS QE . . 4.900 4.824 4.411 4.904 0.004 9 0 "[ . 1]" 1
360 1 37 TRP HD1 1 38 CYS H . . 4.020 3.607 2.373 4.015 . 0 0 "[ . 1]" 1
361 1 37 TRP HD1 1 39 CYS HA . . 5.260 4.674 3.886 5.262 0.002 6 0 "[ . 1]" 1
362 1 38 CYS H 1 38 CYS QB . . 3.620 2.549 2.267 3.017 . 0 0 "[ . 1]" 1
363 1 38 CYS HA 1 39 CYS H . . 3.330 2.187 2.142 2.479 . 0 0 "[ . 1]" 1
364 1 39 CYS H 1 39 CYS QB . . 3.130 2.437 2.276 2.815 . 0 0 "[ . 1]" 1
365 1 39 CYS HA 1 40 PRO HD2 . . 3.750 2.523 2.516 2.535 . 0 0 "[ . 1]" 1
366 1 39 CYS HA 1 40 PRO HD3 . . 3.730 2.353 2.350 2.360 . 0 0 "[ . 1]" 1
367 1 39 CYS HA 1 43 SER H . . 5.500 5.018 5.005 5.029 . 0 0 "[ . 1]" 1
368 1 39 CYS QB 1 43 SER H . . 3.630 3.284 3.241 3.315 . 0 0 "[ . 1]" 1
369 1 40 PRO HD2 1 41 ASP H . . 3.920 2.749 2.745 2.752 . 0 0 "[ . 1]" 1
370 1 40 PRO HD2 1 43 SER H . . 4.880 4.956 4.938 4.968 0.088 3 0 "[ . 1]" 1
371 1 40 PRO HG3 1 41 ASP H . . 5.060 3.551 3.546 3.556 . 0 0 "[ . 1]" 1
372 1 41 ASP H 1 41 ASP QB . . 3.270 2.178 2.102 2.728 . 0 0 "[ . 1]" 1
373 1 41 ASP QB 1 42 CYS H . . 4.310 2.491 2.339 2.551 . 0 0 "[ . 1]" 1
374 1 41 ASP HB2 1 42 CYS H . . 5.080 2.824 2.362 3.274 . 0 0 "[ . 1]" 1
375 1 41 ASP HB3 1 42 CYS H . . 5.080 2.898 2.440 3.756 . 0 0 "[ . 1]" 1
376 1 42 CYS H 1 42 CYS HB2 . . 3.780 2.397 2.304 2.520 . 0 0 "[ . 1]" 1
377 1 42 CYS HB2 1 43 SER H . . 5.240 4.039 3.957 4.132 . 0 0 "[ . 1]" 1
378 1 42 CYS HB3 1 43 SER H . . 5.460 3.049 3.037 3.054 . 0 0 "[ . 1]" 1
379 1 43 SER H 1 45 ARG H . . 4.670 4.027 3.822 4.273 . 0 0 "[ . 1]" 1
380 1 43 SER HB3 1 45 ARG H . . 5.100 5.010 4.824 5.107 0.007 5 0 "[ . 1]" 1
381 1 44 VAL H 1 45 ARG H . . 5.500 2.331 1.934 2.776 . 0 0 "[ . 1]" 1
382 1 44 VAL HB 1 45 ARG H . . 4.510 4.106 3.134 4.434 . 0 0 "[ . 1]" 1
383 1 44 VAL QG 1 45 ARG H . . 4.250 3.152 2.200 3.506 . 0 0 "[ . 1]" 1
384 1 45 ARG H 1 45 ARG HB2 . . 3.990 2.668 2.280 3.017 . 0 0 "[ . 1]" 1
385 1 45 ARG H 1 45 ARG HB3 . . 4.080 3.575 2.847 3.915 . 0 0 "[ . 1]" 1
386 1 45 ARG H 1 45 ARG QG . . 4.830 3.593 2.582 4.397 . 0 0 "[ . 1]" 1
387 1 45 ARG HA 1 45 ARG HD2 . . 4.160 3.428 2.513 3.937 . 0 0 "[ . 1]" 1
388 1 45 ARG HA 1 45 ARG QD . . 3.630 2.611 1.997 3.049 . 0 0 "[ . 1]" 1
389 1 45 ARG HA 1 45 ARG HD3 . . 4.160 2.963 2.008 4.103 . 0 0 "[ . 1]" 1
390 1 45 ARG HA 1 46 GLU H . . 3.450 2.206 2.141 2.435 . 0 0 "[ . 1]" 1
391 1 45 ARG HB2 1 49 ASP QB . . 4.680 4.641 4.278 4.693 0.013 9 0 "[ . 1]" 1
392 1 45 ARG HB3 1 45 ARG QD . . 3.690 2.795 2.111 3.538 . 0 0 "[ . 1]" 1
393 1 45 ARG HB3 1 49 ASP QB . . 3.740 3.376 3.118 3.709 . 0 0 "[ . 1]" 1
394 1 45 ARG QD 1 46 GLU H . . 4.920 3.976 3.102 4.926 0.006 7 0 "[ . 1]" 1
395 1 46 GLU H 1 46 GLU HB2 . . 3.800 2.340 2.129 2.573 . 0 0 "[ . 1]" 1
396 1 46 GLU H 1 46 GLU HB3 . . 3.800 3.466 2.952 3.669 . 0 0 "[ . 1]" 1
397 1 46 GLU H 1 47 LYS H . . 4.670 4.608 4.549 4.646 . 0 0 "[ . 1]" 1
398 1 46 GLU H 1 49 ASP QB . . 4.130 3.647 3.071 4.130 0.000 2 0 "[ . 1]" 1
399 1 46 GLU HA 1 47 LYS H . . 3.210 2.240 2.196 2.351 . 0 0 "[ . 1]" 1
400 1 46 GLU HA 1 48 VAL H . . 4.990 3.906 3.802 4.094 . 0 0 "[ . 1]" 1
401 1 46 GLU QB 1 47 LYS H . . 3.430 2.960 2.558 3.434 0.004 10 0 "[ . 1]" 1
402 1 46 GLU QB 1 48 VAL MG1 . . 3.020 2.020 1.870 2.257 . 0 0 "[ . 1]" 1
403 1 47 LYS H 1 47 LYS QB . . 3.140 2.163 2.102 2.281 . 0 0 "[ . 1]" 1
404 1 47 LYS H 1 47 LYS HD2 . . 5.330 4.649 4.137 5.148 . 0 0 "[ . 1]" 1
405 1 47 LYS H 1 47 LYS QD . . 4.620 4.121 3.953 4.388 . 0 0 "[ . 1]" 1
406 1 47 LYS H 1 47 LYS HD3 . . 5.330 4.686 4.279 5.042 . 0 0 "[ . 1]" 1
407 1 47 LYS H 1 48 VAL MG1 . . 4.660 4.028 3.771 4.181 . 0 0 "[ . 1]" 1
408 1 47 LYS HA 1 47 LYS HD2 . . 4.650 3.634 2.078 4.140 . 0 0 "[ . 1]" 1
409 1 47 LYS HA 1 47 LYS QD . . 3.880 3.412 2.061 3.843 . 0 0 "[ . 1]" 1
410 1 47 LYS HA 1 47 LYS HD3 . . 4.650 4.207 3.414 4.578 . 0 0 "[ . 1]" 1
411 1 47 LYS HA 1 48 VAL HA . . 5.240 4.777 4.735 4.831 . 0 0 "[ . 1]" 1
412 1 47 LYS HA 1 50 PHE HB2 . . 5.500 4.763 4.135 5.219 . 0 0 "[ . 1]" 1
413 1 47 LYS HA 1 50 PHE QD . . 4.330 3.057 2.750 3.415 . 0 0 "[ . 1]" 1
414 1 47 LYS HA 1 50 PHE QE . . 4.580 3.699 3.096 4.020 . 0 0 "[ . 1]" 1
415 1 47 LYS QB 1 48 VAL HB . . 4.410 4.327 4.030 4.417 0.007 6 0 "[ . 1]" 1
416 1 47 LYS QB 1 50 PHE QD . . 5.340 4.386 3.765 4.910 . 0 0 "[ . 1]" 1
417 1 47 LYS QE 1 47 LYS QG . . 3.110 2.290 2.123 2.424 . 0 0 "[ . 1]" 1
418 1 47 LYS QG 1 48 VAL H . . 5.070 4.302 3.974 4.505 . 0 0 "[ . 1]" 1
419 1 48 VAL H 1 48 VAL HB . . 3.380 2.519 2.461 2.553 . 0 0 "[ . 1]" 1
420 1 48 VAL H 1 48 VAL MG1 . . 3.220 2.206 2.086 2.345 . 0 0 "[ . 1]" 1
421 1 48 VAL H 1 49 ASP H . . 4.020 2.577 2.527 2.647 . 0 0 "[ . 1]" 1
422 1 48 VAL HA 1 48 VAL MG1 . . 3.240 3.191 3.185 3.200 . 0 0 "[ . 1]" 1
423 1 48 VAL MG1 1 49 ASP H . . 3.810 2.488 2.220 2.705 . 0 0 "[ . 1]" 1
424 1 48 VAL MG1 1 50 PHE H . . 5.180 4.408 4.268 4.522 . 0 0 "[ . 1]" 1
425 1 49 ASP H 1 49 ASP QB . . 3.260 2.239 2.173 2.415 . 0 0 "[ . 1]" 1
426 1 49 ASP H 1 50 PHE QD . . 4.460 4.175 3.481 4.475 0.015 2 0 "[ . 1]" 1
427 1 49 ASP HA 1 50 PHE HA . . 4.990 4.840 4.752 4.892 . 0 0 "[ . 1]" 1
428 1 49 ASP QB 1 50 PHE H . . 3.490 2.987 2.898 3.053 . 0 0 "[ . 1]" 1
429 1 50 PHE H 1 50 PHE HB2 . . 3.290 2.203 2.149 2.293 . 0 0 "[ . 1]" 1
430 1 50 PHE H 1 50 PHE QD . . 3.460 2.648 1.951 2.946 . 0 0 "[ . 1]" 1
431 1 50 PHE HA 1 50 PHE QD . . 4.340 2.794 2.596 2.970 . 0 0 "[ . 1]" 1
432 1 50 PHE HA 1 51 GLU H . . 3.310 2.254 2.140 2.485 . 0 0 "[ . 1]" 1
433 1 50 PHE HA 1 51 GLU QG . . 4.480 3.646 3.386 4.068 . 0 0 "[ . 1]" 1
434 1 50 PHE HB2 1 51 GLU HA . . 5.230 5.150 4.945 5.243 0.013 6 0 "[ . 1]" 1
435 1 50 PHE HB3 1 51 GLU H . . 4.020 3.065 2.274 3.613 . 0 0 "[ . 1]" 1
436 1 50 PHE HB3 1 51 GLU QG . . 5.210 4.928 4.097 5.175 . 0 0 "[ . 1]" 1
437 1 50 PHE QD 1 51 GLU H . . 4.650 3.384 3.091 3.614 . 0 0 "[ . 1]" 1
438 1 51 GLU H 1 51 GLU QB . . 3.390 2.746 2.590 3.113 . 0 0 "[ . 1]" 1
439 1 51 GLU H 1 51 GLU QG . . 3.940 2.716 2.088 3.567 . 0 0 "[ . 1]" 1
440 1 51 GLU H 1 52 ARG H . . 5.120 4.323 3.961 4.514 . 0 0 "[ . 1]" 1
441 1 51 GLU HA 1 51 GLU QG . . 3.440 2.665 2.438 3.321 . 0 0 "[ . 1]" 1
442 1 51 GLU HA 1 52 ARG H . . 3.060 2.239 2.153 2.399 . 0 0 "[ . 1]" 1
443 1 51 GLU QB 1 51 GLU QG . . 2.230 2.062 2.014 2.085 . 0 0 "[ . 1]" 1
444 1 51 GLU QB 1 52 ARG H . . 4.430 2.977 2.441 3.580 . 0 0 "[ . 1]" 1
445 1 51 GLU QG 1 52 ARG H . . 5.340 4.273 4.096 4.446 . 0 0 "[ . 1]" 1
446 1 52 ARG H 1 52 ARG HB2 . . 4.160 3.254 2.531 3.653 . 0 0 "[ . 1]" 1
447 1 52 ARG H 1 52 ARG QB . . 3.490 2.409 2.247 2.582 . 0 0 "[ . 1]" 1
448 1 52 ARG H 1 52 ARG HB3 . . 4.160 2.511 2.298 2.642 . 0 0 "[ . 1]" 1
449 1 52 ARG H 1 52 ARG QG . . 4.650 2.985 1.976 4.029 . 0 0 "[ . 1]" 1
450 1 52 ARG HA 1 52 ARG QG . . 3.730 3.002 2.400 3.435 . 0 0 "[ . 1]" 1
451 1 52 ARG HA 1 53 MET H . . 3.220 2.205 2.141 2.237 . 0 0 "[ . 1]" 1
452 1 52 ARG HA 1 53 MET QG . . 5.340 4.001 3.610 4.339 . 0 0 "[ . 1]" 1
453 1 52 ARG QB 1 52 ARG QD . . 2.990 2.171 2.013 2.331 . 0 0 "[ . 1]" 1
454 1 52 ARG QG 1 53 MET H . . 4.290 3.325 2.328 4.061 . 0 0 "[ . 1]" 1
455 1 53 MET H 1 53 MET QB . . 3.410 2.410 2.173 2.860 . 0 0 "[ . 1]" 1
456 1 53 MET H 1 53 MET QG . . 3.780 2.811 1.994 3.556 . 0 0 "[ . 1]" 1
457 1 53 MET HA 1 53 MET QG . . 3.420 2.749 2.487 3.373 . 0 0 "[ . 1]" 1
458 1 53 MET HA 1 54 GLY QA . . 4.520 3.980 3.890 4.319 . 0 0 "[ . 1]" 1
459 1 53 MET QB 1 53 MET QG . . 2.290 2.017 2.005 2.061 . 0 0 "[ . 1]" 1
460 1 55 GLY H 1 56 LYS H . . 5.080 3.366 2.534 4.572 . 0 0 "[ . 1]" 1
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