NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
439608 |
2k72   |
15900 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2k72
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 410
_Distance_constraint_stats_list.Viol_count 438
_Distance_constraint_stats_list.Viol_total 306.565
_Distance_constraint_stats_list.Viol_max 0.193
_Distance_constraint_stats_list.Viol_rms 0.0106
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0019
_Distance_constraint_stats_list.Viol_average_violations_only 0.0350
_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 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 CYS 0.141 0.044 8 0 "[ . 1 . 2]"
1 4 LEU 2.032 0.156 7 0 "[ . 1 . 2]"
1 5 ASP 2.925 0.112 10 0 "[ . 1 . 2]"
1 6 ARG 1.137 0.159 16 0 "[ . 1 . 2]"
1 7 ILE 2.039 0.107 12 0 "[ . 1 . 2]"
1 8 PHE 0.472 0.088 15 0 "[ . 1 . 2]"
1 9 VAL 0.792 0.128 17 0 "[ . 1 . 2]"
1 10 CYS 1.456 0.193 14 0 "[ . 1 . 2]"
1 11 THR 0.892 0.193 14 0 "[ . 1 . 2]"
1 12 SER 0.242 0.056 9 0 "[ . 1 . 2]"
1 13 TRP 2.139 0.110 15 0 "[ . 1 . 2]"
1 14 ALA 0.292 0.041 2 0 "[ . 1 . 2]"
1 15 ARG 0.082 0.055 19 0 "[ . 1 . 2]"
1 16 LYS 0.255 0.089 8 0 "[ . 1 . 2]"
1 17 GLY 0.213 0.064 8 0 "[ . 1 . 2]"
1 18 PHE 1.604 0.141 10 0 "[ . 1 . 2]"
1 19 CYS 1.512 0.104 12 0 "[ . 1 . 2]"
1 20 ASP 0.270 0.063 4 0 "[ . 1 . 2]"
1 21 VAL 0.517 0.067 2 0 "[ . 1 . 2]"
1 22 ARG 0.630 0.141 10 0 "[ . 1 . 2]"
1 23 GLN 0.232 0.086 8 0 "[ . 1 . 2]"
1 24 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 LEU 0.306 0.056 2 0 "[ . 1 . 2]"
1 26 MET 0.456 0.079 12 0 "[ . 1 . 2]"
1 27 LYS 0.392 0.066 6 0 "[ . 1 . 2]"
1 28 ARG 0.604 0.074 11 0 "[ . 1 . 2]"
1 29 LEU 1.068 0.110 15 0 "[ . 1 . 2]"
1 30 CYS 1.215 0.159 16 0 "[ . 1 . 2]"
1 31 PRO 1.115 0.137 18 0 "[ . 1 . 2]"
1 32 ARG 0.462 0.109 5 0 "[ . 1 . 2]"
1 33 SER 0.228 0.082 17 0 "[ . 1 . 2]"
1 34 CYS 0.516 0.078 13 0 "[ . 1 . 2]"
1 35 ASP 0.135 0.043 12 0 "[ . 1 . 2]"
1 36 PHE 2.031 0.137 18 0 "[ . 1 . 2]"
1 37 CYS 0.383 0.095 4 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 TYR HA 1 2 GLY H 4.210 . 4.210 2.770 2.209 3.595 . 0 0 "[ . 1 . 2]" 1
2 1 2 GLY QA 1 3 CYS H 3.200 . 3.200 2.449 2.164 2.931 . 0 0 "[ . 1 . 2]" 1
3 1 2 GLY QA 1 4 LEU QD 4.540 . 4.540 3.694 2.191 4.500 . 0 0 "[ . 1 . 2]" 1
4 1 3 CYS H 1 3 CYS QB 3.490 . 3.490 2.578 1.967 3.288 . 0 0 "[ . 1 . 2]" 1
5 1 3 CYS H 1 4 LEU H 4.860 . 4.860 3.864 2.009 4.675 . 0 0 "[ . 1 . 2]" 1
6 1 3 CYS H 1 37 CYS HB2 5.500 . 5.500 5.158 4.022 5.544 0.044 8 0 "[ . 1 . 2]" 1
7 1 3 CYS HA 1 4 LEU H 4.000 . 4.000 2.486 2.199 3.442 . 0 0 "[ . 1 . 2]" 1
8 1 3 CYS QB 1 4 LEU H 3.980 . 3.980 3.470 2.415 3.999 0.019 7 0 "[ . 1 . 2]" 1
9 1 4 LEU H 1 4 LEU QD 4.200 . 4.200 2.967 1.883 3.915 . 0 0 "[ . 1 . 2]" 1
10 1 4 LEU H 1 4 LEU HG 3.770 . 3.770 2.901 2.186 3.926 0.156 7 0 "[ . 1 . 2]" 1
11 1 4 LEU H 1 5 ASP H 4.750 . 4.750 4.278 2.783 4.505 . 0 0 "[ . 1 . 2]" 1
12 1 4 LEU H 1 31 PRO HB2 5.500 . 5.500 4.761 3.558 5.482 . 0 0 "[ . 1 . 2]" 1
13 1 4 LEU H 1 31 PRO HB3 5.500 . 5.500 5.146 4.405 5.534 0.034 18 0 "[ . 1 . 2]" 1
14 1 4 LEU H 1 31 PRO HD2 5.500 . 5.500 3.969 3.229 4.538 . 0 0 "[ . 1 . 2]" 1
15 1 4 LEU H 1 31 PRO HD3 5.500 . 5.500 4.427 3.553 4.939 . 0 0 "[ . 1 . 2]" 1
16 1 4 LEU H 1 31 PRO HG2 4.600 . 4.600 2.922 1.887 3.674 . 0 0 "[ . 1 . 2]" 1
17 1 4 LEU H 1 31 PRO HG3 4.720 . 4.720 3.083 2.233 3.519 . 0 0 "[ . 1 . 2]" 1
18 1 4 LEU HA 1 4 LEU HG 3.890 . 3.890 3.348 2.069 3.608 . 0 0 "[ . 1 . 2]" 1
19 1 4 LEU HA 1 5 ASP H 3.750 . 3.750 2.392 2.189 3.582 . 0 0 "[ . 1 . 2]" 1
20 1 4 LEU HA 1 5 ASP HB2 5.600 . 5.600 5.674 5.640 5.712 0.112 10 0 "[ . 1 . 2]" 1
21 1 4 LEU HA 1 5 ASP HB3 4.710 . 4.710 4.354 4.165 4.531 . 0 0 "[ . 1 . 2]" 1
22 1 4 LEU HA 1 31 PRO HG2 4.960 . 4.960 3.187 2.418 3.991 . 0 0 "[ . 1 . 2]" 1
23 1 4 LEU QB 1 5 ASP H 3.830 . 3.830 2.930 2.218 3.831 0.001 1 0 "[ . 1 . 2]" 1
24 1 4 LEU QD 1 5 ASP H 3.890 . 3.890 3.155 1.835 3.890 . 20 0 "[ . 1 . 2]" 1
25 1 4 LEU HG 1 5 ASP H 4.030 . 4.030 3.732 1.896 4.061 0.031 8 0 "[ . 1 . 2]" 1
26 1 5 ASP H 1 5 ASP HB2 3.870 . 3.870 3.564 3.483 3.978 0.108 5 0 "[ . 1 . 2]" 1
27 1 5 ASP H 1 5 ASP HB3 3.740 . 3.740 2.505 2.217 3.122 . 0 0 "[ . 1 . 2]" 1
28 1 5 ASP H 1 6 ARG H 5.360 . 5.360 4.592 4.375 4.683 . 0 0 "[ . 1 . 2]" 1
29 1 5 ASP H 1 7 ILE H 5.510 . 5.510 5.489 5.208 5.595 0.085 18 0 "[ . 1 . 2]" 1
30 1 5 ASP H 1 30 CYS HA 5.210 . 5.210 4.285 3.652 4.800 . 0 0 "[ . 1 . 2]" 1
31 1 5 ASP H 1 31 PRO HD2 5.500 . 5.500 3.275 2.683 3.810 . 0 0 "[ . 1 . 2]" 1
32 1 5 ASP H 1 31 PRO HD3 5.500 . 5.500 4.876 4.239 5.410 . 0 0 "[ . 1 . 2]" 1
33 1 5 ASP H 1 31 PRO HG2 5.500 . 5.500 4.130 3.197 4.452 . 0 0 "[ . 1 . 2]" 1
34 1 5 ASP H 1 31 PRO HG3 5.500 . 5.500 5.241 4.261 5.554 0.054 14 0 "[ . 1 . 2]" 1
35 1 5 ASP H 1 32 ARG H 5.080 . 5.080 3.991 3.468 4.731 . 0 0 "[ . 1 . 2]" 1
36 1 5 ASP H 1 32 ARG HA 5.500 . 5.500 5.442 4.967 5.609 0.109 5 0 "[ . 1 . 2]" 1
37 1 5 ASP H 1 32 ARG QB 4.550 . 4.550 3.195 2.350 4.001 . 0 0 "[ . 1 . 2]" 1
38 1 5 ASP HA 1 6 ARG H 3.780 . 3.780 2.422 2.204 2.635 . 0 0 "[ . 1 . 2]" 1
39 1 5 ASP HA 1 6 ARG HB2 5.640 . 5.640 4.689 4.079 5.667 0.027 16 0 "[ . 1 . 2]" 1
40 1 5 ASP HA 1 6 ARG HB3 5.640 . 5.640 5.252 4.203 5.674 0.034 8 0 "[ . 1 . 2]" 1
41 1 5 ASP HA 1 6 ARG QD 5.700 . 5.700 5.214 3.712 5.716 0.016 10 0 "[ . 1 . 2]" 1
42 1 5 ASP HA 1 6 ARG HG3 5.460 . 5.460 4.344 3.037 5.501 0.041 15 0 "[ . 1 . 2]" 1
43 1 5 ASP HA 1 7 ILE H 4.690 . 4.690 4.016 3.570 4.438 . 0 0 "[ . 1 . 2]" 1
44 1 5 ASP HA 1 30 CYS H 5.420 . 5.420 4.118 3.364 4.757 . 0 0 "[ . 1 . 2]" 1
45 1 5 ASP HA 1 30 CYS HA 4.260 . 4.260 2.311 1.836 2.848 . 0 0 "[ . 1 . 2]" 1
46 1 5 ASP HA 1 31 PRO HD2 4.360 . 4.360 2.197 1.819 2.395 . 0 0 "[ . 1 . 2]" 1
47 1 5 ASP HA 1 31 PRO HD3 4.440 . 4.440 3.009 2.491 3.721 . 0 0 "[ . 1 . 2]" 1
48 1 5 ASP HA 1 31 PRO HG2 4.940 . 4.940 4.217 3.745 4.537 . 0 0 "[ . 1 . 2]" 1
49 1 5 ASP HA 1 31 PRO HG3 4.940 . 4.940 4.465 3.948 5.007 0.067 5 0 "[ . 1 . 2]" 1
50 1 5 ASP HA 1 32 ARG H 4.780 . 4.780 4.051 3.190 4.447 . 0 0 "[ . 1 . 2]" 1
51 1 5 ASP HB2 1 7 ILE H 4.750 . 4.750 2.909 2.625 3.234 . 0 0 "[ . 1 . 2]" 1
52 1 5 ASP HB3 1 6 ARG H 4.720 . 4.720 4.035 3.757 4.403 . 0 0 "[ . 1 . 2]" 1
53 1 5 ASP HB3 1 7 ILE H 4.760 . 4.760 4.553 4.316 4.768 0.008 5 0 "[ . 1 . 2]" 1
54 1 6 ARG H 1 6 ARG HB2 4.160 . 4.160 2.765 2.066 3.813 . 0 0 "[ . 1 . 2]" 1
55 1 6 ARG H 1 6 ARG HB3 4.100 . 4.100 3.480 3.008 3.835 . 0 0 "[ . 1 . 2]" 1
56 1 6 ARG H 1 6 ARG HG2 4.320 . 4.320 3.356 1.910 4.451 0.131 15 0 "[ . 1 . 2]" 1
57 1 6 ARG H 1 6 ARG HG3 4.330 . 4.330 3.108 2.024 4.190 . 0 0 "[ . 1 . 2]" 1
58 1 6 ARG H 1 7 ILE H 3.990 . 3.990 2.148 1.875 2.348 . 0 0 "[ . 1 . 2]" 1
59 1 6 ARG H 1 29 LEU HA 4.910 . 4.910 3.371 2.069 4.405 . 0 0 "[ . 1 . 2]" 1
60 1 6 ARG H 1 30 CYS HA 4.460 . 4.460 3.621 2.929 4.023 . 0 0 "[ . 1 . 2]" 1
61 1 6 ARG H 1 30 CYS HB2 5.030 . 5.030 4.673 3.844 5.189 0.159 16 0 "[ . 1 . 2]" 1
62 1 6 ARG H 1 31 PRO HD2 4.750 . 4.750 4.443 3.694 4.808 0.058 19 0 "[ . 1 . 2]" 1
63 1 6 ARG HA 1 7 ILE H 4.340 . 4.340 3.264 2.996 3.437 . 0 0 "[ . 1 . 2]" 1
64 1 7 ILE H 1 7 ILE MD 4.790 . 4.790 3.547 2.807 3.958 . 0 0 "[ . 1 . 2]" 1
65 1 7 ILE H 1 7 ILE HG12 4.420 . 4.420 2.432 1.868 3.550 . 0 0 "[ . 1 . 2]" 1
66 1 7 ILE H 1 7 ILE HG13 4.420 . 4.420 2.878 1.829 3.707 . 0 0 "[ . 1 . 2]" 1
67 1 7 ILE H 1 7 ILE MG 4.170 . 4.170 3.119 2.517 3.938 . 0 0 "[ . 1 . 2]" 1
68 1 7 ILE H 1 8 PHE H 4.750 . 4.750 4.330 4.080 4.471 . 0 0 "[ . 1 . 2]" 1
69 1 7 ILE H 1 9 VAL QG 5.680 . 5.680 5.060 4.608 5.567 . 0 0 "[ . 1 . 2]" 1
70 1 7 ILE H 1 30 CYS HA 5.500 . 5.500 4.696 4.208 5.164 . 0 0 "[ . 1 . 2]" 1
71 1 7 ILE HA 1 7 ILE MD 4.410 . 4.410 4.017 3.555 4.140 . 0 0 "[ . 1 . 2]" 1
72 1 7 ILE HA 1 7 ILE HG13 4.510 . 4.510 3.736 3.312 4.037 . 0 0 "[ . 1 . 2]" 1
73 1 7 ILE HA 1 7 ILE MG 3.190 . 3.190 2.234 1.891 2.469 . 0 0 "[ . 1 . 2]" 1
74 1 7 ILE HA 1 8 PHE H 3.250 . 3.250 2.752 2.394 3.043 . 0 0 "[ . 1 . 2]" 1
75 1 7 ILE HA 1 8 PHE HA 5.050 . 5.050 4.537 4.430 4.626 . 0 0 "[ . 1 . 2]" 1
76 1 7 ILE HA 1 9 VAL H 5.610 . 5.610 4.611 4.029 5.234 . 0 0 "[ . 1 . 2]" 1
77 1 7 ILE HB 1 7 ILE MD 3.720 . 3.720 2.431 1.962 2.831 . 0 0 "[ . 1 . 2]" 1
78 1 7 ILE HB 1 8 PHE H 3.670 . 3.670 2.138 1.844 2.654 . 0 0 "[ . 1 . 2]" 1
79 1 7 ILE HB 1 8 PHE HB3 5.380 . 5.380 5.010 4.258 5.446 0.066 16 0 "[ . 1 . 2]" 1
80 1 7 ILE HB 1 9 VAL H 5.180 . 5.180 3.015 2.291 4.052 . 0 0 "[ . 1 . 2]" 1
81 1 7 ILE HB 1 9 VAL QG 4.650 . 4.650 2.793 2.106 3.622 . 0 0 "[ . 1 . 2]" 1
82 1 7 ILE MD 1 8 PHE H 4.590 . 4.590 3.810 2.024 4.601 0.011 1 0 "[ . 1 . 2]" 1
83 1 7 ILE MD 1 8 PHE HA 5.660 . 5.660 5.156 2.920 5.748 0.088 15 0 "[ . 1 . 2]" 1
84 1 7 ILE MD 1 9 VAL H 5.420 . 5.420 3.315 1.761 3.821 0.039 8 0 "[ . 1 . 2]" 1
85 1 7 ILE MD 1 9 VAL QG 3.910 . 3.910 2.220 1.750 2.679 0.050 3 0 "[ . 1 . 2]" 1
86 1 7 ILE MD 1 13 TRP HH2 4.110 . 4.110 2.230 1.838 3.179 . 0 0 "[ . 1 . 2]" 1
87 1 7 ILE MD 1 13 TRP HZ2 4.470 . 4.470 3.896 3.334 4.453 . 0 0 "[ . 1 . 2]" 1
88 1 7 ILE MD 1 13 TRP HZ3 4.090 . 4.090 1.923 1.756 2.331 0.044 6 0 "[ . 1 . 2]" 1
89 1 7 ILE HG12 1 13 TRP HH2 5.270 . 5.270 4.516 2.627 5.241 . 0 0 "[ . 1 . 2]" 1
90 1 7 ILE HG12 1 13 TRP HZ3 5.380 . 5.380 3.847 2.409 4.812 . 0 0 "[ . 1 . 2]" 1
91 1 7 ILE HG13 1 13 TRP HH2 4.330 . 4.330 4.365 4.311 4.437 0.107 12 0 "[ . 1 . 2]" 1
92 1 7 ILE HG13 1 13 TRP HZ3 4.130 . 4.130 3.637 3.040 4.121 . 0 0 "[ . 1 . 2]" 1
93 1 7 ILE MG 1 8 PHE H 3.940 . 3.940 3.405 1.852 3.851 . 0 0 "[ . 1 . 2]" 1
94 1 7 ILE MG 1 9 VAL H 5.050 . 5.050 4.310 2.837 4.974 . 0 0 "[ . 1 . 2]" 1
95 1 7 ILE MG 1 9 VAL QG 4.370 . 4.370 3.431 2.176 4.150 . 0 0 "[ . 1 . 2]" 1
96 1 7 ILE MG 1 13 TRP HH2 4.560 . 4.560 3.899 3.263 4.467 . 0 0 "[ . 1 . 2]" 1
97 1 7 ILE MG 1 13 TRP HZ3 4.540 . 4.540 4.386 3.751 4.585 0.045 16 0 "[ . 1 . 2]" 1
98 1 8 PHE H 1 8 PHE HB3 3.730 . 3.730 2.998 2.451 3.554 . 0 0 "[ . 1 . 2]" 1
99 1 8 PHE H 1 9 VAL H 4.310 . 4.310 2.429 1.808 3.140 . 0 0 "[ . 1 . 2]" 1
100 1 8 PHE H 1 10 CYS H 5.050 2.800 5.050 4.517 3.439 5.065 0.015 18 0 "[ . 1 . 2]" 1
101 1 8 PHE HA 1 9 VAL H 5.230 . 5.230 3.104 2.656 3.529 . 0 0 "[ . 1 . 2]" 1
102 1 8 PHE HA 1 9 VAL QG 5.410 . 5.410 4.399 3.691 4.818 . 0 0 "[ . 1 . 2]" 1
103 1 8 PHE HA 1 10 CYS H 4.200 . 4.200 3.527 3.148 3.761 . 0 0 "[ . 1 . 2]" 1
104 1 8 PHE HB2 1 9 VAL H 5.250 . 5.250 4.260 3.769 4.676 . 0 0 "[ . 1 . 2]" 1
105 1 8 PHE HB2 1 9 VAL QG 5.500 . 5.500 4.800 3.520 5.363 . 0 0 "[ . 1 . 2]" 1
106 1 8 PHE HB3 1 9 VAL H 5.190 . 5.190 4.079 2.847 4.684 . 0 0 "[ . 1 . 2]" 1
107 1 9 VAL H 1 9 VAL QG 4.160 . 4.160 2.154 1.787 3.033 0.013 13 0 "[ . 1 . 2]" 1
108 1 9 VAL H 1 10 CYS H 4.110 . 4.110 2.469 1.848 3.581 . 0 0 "[ . 1 . 2]" 1
109 1 9 VAL HA 1 10 CYS H 3.920 . 3.920 3.136 2.677 3.449 . 0 0 "[ . 1 . 2]" 1
110 1 9 VAL HB 1 10 CYS H 4.500 . 4.500 4.320 3.558 4.628 0.128 17 0 "[ . 1 . 2]" 1
111 1 9 VAL QG 1 10 CYS HA 5.050 . 5.050 3.380 3.058 4.092 . 0 0 "[ . 1 . 2]" 1
112 1 9 VAL QG 1 11 THR H 5.250 . 5.250 4.404 3.800 4.900 . 0 0 "[ . 1 . 2]" 1
113 1 9 VAL QG 1 12 SER H 4.720 . 4.720 3.749 3.119 4.755 0.035 12 0 "[ . 1 . 2]" 1
114 1 9 VAL QG 1 13 TRP H 4.700 . 4.700 3.567 3.007 4.213 . 0 0 "[ . 1 . 2]" 1
115 1 9 VAL QG 1 13 TRP HB3 5.070 . 5.070 4.668 4.339 5.087 0.017 3 0 "[ . 1 . 2]" 1
116 1 9 VAL QG 1 13 TRP HD1 4.220 . 4.220 3.715 3.277 4.219 . 0 0 "[ . 1 . 2]" 1
117 1 9 VAL QG 1 13 TRP HE3 4.510 . 4.510 3.363 2.755 3.866 . 0 0 "[ . 1 . 2]" 1
118 1 9 VAL QG 1 13 TRP HH2 4.160 . 4.160 2.876 2.329 3.442 . 0 0 "[ . 1 . 2]" 1
119 1 9 VAL QG 1 13 TRP HZ2 3.820 . 3.820 2.558 2.087 3.159 . 0 0 "[ . 1 . 2]" 1
120 1 9 VAL QG 1 13 TRP HZ3 4.440 . 4.440 3.247 2.669 3.980 . 0 0 "[ . 1 . 2]" 1
121 1 9 VAL QG 1 18 PHE QD 5.120 . 5.120 5.038 4.432 5.166 0.046 5 0 "[ . 1 . 2]" 1
122 1 9 VAL QG 1 18 PHE QE 5.500 . 5.500 4.732 4.210 5.199 . 0 0 "[ . 1 . 2]" 1
123 1 10 CYS H 1 10 CYS HB2 3.530 . 3.530 2.572 2.089 3.269 . 0 0 "[ . 1 . 2]" 1
124 1 10 CYS H 1 10 CYS HB3 4.050 . 4.050 3.375 1.983 3.640 . 0 0 "[ . 1 . 2]" 1
125 1 10 CYS H 1 11 THR H 4.110 . 4.110 2.672 2.141 3.173 . 0 0 "[ . 1 . 2]" 1
126 1 10 CYS HA 1 11 THR H 4.320 . 4.320 3.549 3.418 3.596 . 0 0 "[ . 1 . 2]" 1
127 1 10 CYS HA 1 13 TRP HB2 4.190 . 4.190 2.460 1.887 2.849 . 0 0 "[ . 1 . 2]" 1
128 1 10 CYS HA 1 13 TRP HB3 4.190 . 4.190 3.910 3.300 4.263 0.073 17 0 "[ . 1 . 2]" 1
129 1 10 CYS HA 1 13 TRP HE3 4.140 . 4.140 2.446 1.899 2.890 . 0 0 "[ . 1 . 2]" 1
130 1 10 CYS HA 1 13 TRP HZ3 4.970 . 4.970 4.167 3.534 4.697 . 0 0 "[ . 1 . 2]" 1
131 1 10 CYS HA 1 14 ALA H 4.250 . 4.250 3.939 3.285 4.282 0.032 11 0 "[ . 1 . 2]" 1
132 1 10 CYS HB2 1 11 THR H 4.480 . 4.480 2.714 1.943 4.432 . 0 0 "[ . 1 . 2]" 1
133 1 10 CYS HB2 1 11 THR HA 5.340 . 5.340 4.399 3.996 5.533 0.193 14 0 "[ . 1 . 2]" 1
134 1 10 CYS HB3 1 11 THR H 4.480 . 4.480 3.574 2.278 4.222 . 0 0 "[ . 1 . 2]" 1
135 1 10 CYS HB3 1 11 THR HA 5.340 . 5.340 4.648 3.958 5.244 . 0 0 "[ . 1 . 2]" 1
136 1 10 CYS HB3 1 13 TRP HE3 5.380 . 5.380 4.283 3.350 4.886 . 0 0 "[ . 1 . 2]" 1
137 1 10 CYS HB3 1 30 CYS HA 5.380 . 5.380 4.547 3.322 5.478 0.098 20 0 "[ . 1 . 2]" 1
138 1 10 CYS HB3 1 30 CYS HB2 4.270 . 4.270 3.965 3.131 4.327 0.057 19 0 "[ . 1 . 2]" 1
139 1 11 THR H 1 11 THR HB 3.650 . 3.650 2.469 2.091 3.088 . 0 0 "[ . 1 . 2]" 1
140 1 11 THR H 1 14 ALA MB 5.080 . 5.080 4.732 4.427 5.112 0.032 7 0 "[ . 1 . 2]" 1
141 1 11 THR HA 1 14 ALA H 4.800 . 4.800 3.682 3.273 4.078 . 0 0 "[ . 1 . 2]" 1
142 1 11 THR HA 1 15 ARG H 4.570 . 4.570 4.437 4.047 4.625 0.055 19 0 "[ . 1 . 2]" 1
143 1 11 THR HB 1 12 SER H 3.540 . 3.540 2.698 1.934 3.596 0.056 9 0 "[ . 1 . 2]" 1
144 1 11 THR MG 1 13 TRP H 5.360 . 5.360 4.629 3.863 5.382 0.022 15 0 "[ . 1 . 2]" 1
145 1 11 THR MG 1 14 ALA H 5.290 . 5.290 4.989 4.573 5.320 0.030 19 0 "[ . 1 . 2]" 1
146 1 11 THR MG 1 15 ARG H 5.210 . 5.210 4.752 4.234 5.196 . 0 0 "[ . 1 . 2]" 1
147 1 12 SER H 1 12 SER QB 3.150 . 3.150 2.226 1.947 2.870 . 0 0 "[ . 1 . 2]" 1
148 1 12 SER H 1 13 TRP H 3.800 . 3.800 2.685 2.471 2.994 . 0 0 "[ . 1 . 2]" 1
149 1 12 SER H 1 14 ALA H 4.750 . 4.750 4.530 4.116 4.770 0.020 14 0 "[ . 1 . 2]" 1
150 1 12 SER HA 1 13 TRP H 3.810 . 3.810 3.527 3.407 3.589 . 0 0 "[ . 1 . 2]" 1
151 1 12 SER QB 1 13 TRP H 3.580 . 3.580 2.742 2.260 3.202 . 0 0 "[ . 1 . 2]" 1
152 1 13 TRP H 1 13 TRP HB2 3.840 . 3.840 2.171 2.047 2.318 . 0 0 "[ . 1 . 2]" 1
153 1 13 TRP H 1 13 TRP HB3 3.930 . 3.930 3.485 3.417 3.579 . 0 0 "[ . 1 . 2]" 1
154 1 13 TRP H 1 14 ALA H 3.860 . 3.860 2.714 2.357 3.052 . 0 0 "[ . 1 . 2]" 1
155 1 13 TRP H 1 16 LYS H 5.640 . 5.640 5.077 4.488 5.642 0.002 14 0 "[ . 1 . 2]" 1
156 1 13 TRP HA 1 14 ALA H 4.400 . 4.400 3.585 3.566 3.595 . 0 0 "[ . 1 . 2]" 1
157 1 13 TRP HA 1 15 ARG H 5.260 . 5.260 4.074 3.722 4.644 . 0 0 "[ . 1 . 2]" 1
158 1 13 TRP HA 1 16 LYS H 4.430 2.800 4.430 3.571 3.080 4.255 . 0 0 "[ . 1 . 2]" 1
159 1 13 TRP HA 1 17 GLY H 5.400 . 5.400 5.087 4.693 5.424 0.024 4 0 "[ . 1 . 2]" 1
160 1 13 TRP HA 1 18 PHE H 5.380 . 5.380 4.120 3.537 4.685 . 0 0 "[ . 1 . 2]" 1
161 1 13 TRP HA 1 18 PHE QD 4.220 . 4.220 3.231 2.156 4.141 . 0 0 "[ . 1 . 2]" 1
162 1 13 TRP HA 1 26 MET ME 4.790 . 4.790 4.142 3.708 4.673 . 0 0 "[ . 1 . 2]" 1
163 1 13 TRP HB2 1 14 ALA H 4.180 . 4.180 2.384 2.127 2.641 . 0 0 "[ . 1 . 2]" 1
164 1 13 TRP HB2 1 14 ALA MB 4.750 . 4.750 3.897 3.712 4.174 . 0 0 "[ . 1 . 2]" 1
165 1 13 TRP HB2 1 15 ARG H 5.590 . 5.590 4.732 4.398 5.258 . 0 0 "[ . 1 . 2]" 1
166 1 13 TRP HB2 1 18 PHE H 5.490 . 5.490 5.416 5.254 5.518 0.028 15 0 "[ . 1 . 2]" 1
167 1 13 TRP HB3 1 14 ALA H 4.180 . 4.180 3.088 2.851 3.435 . 0 0 "[ . 1 . 2]" 1
168 1 13 TRP HB3 1 14 ALA MB 4.750 . 4.750 4.375 4.029 4.716 . 0 0 "[ . 1 . 2]" 1
169 1 13 TRP HB3 1 15 ARG H 5.630 . 5.630 5.089 4.764 5.598 . 0 0 "[ . 1 . 2]" 1
170 1 13 TRP HD1 1 18 PHE HB2 4.840 . 4.840 3.910 3.078 4.376 . 0 0 "[ . 1 . 2]" 1
171 1 13 TRP HE1 1 18 PHE QE 5.200 . 5.200 3.733 2.728 4.666 . 0 0 "[ . 1 . 2]" 1
172 1 13 TRP HE3 1 18 PHE QD 4.280 . 4.280 3.602 2.634 4.337 0.057 16 0 "[ . 1 . 2]" 1
173 1 13 TRP HE3 1 25 LEU MD2 4.640 . 4.640 4.467 3.740 4.696 0.056 2 0 "[ . 1 . 2]" 1
174 1 13 TRP HE3 1 26 MET ME 4.050 . 4.050 2.544 1.914 3.264 . 0 0 "[ . 1 . 2]" 1
175 1 13 TRP HE3 1 29 LEU MD1 4.540 . 4.540 4.094 3.154 4.650 0.110 15 0 "[ . 1 . 2]" 1
176 1 13 TRP HE3 1 30 CYS HB2 5.370 . 5.370 3.298 2.544 4.142 . 0 0 "[ . 1 . 2]" 1
177 1 13 TRP HE3 1 30 CYS HB3 5.370 . 5.370 3.472 2.971 4.118 . 0 0 "[ . 1 . 2]" 1
178 1 13 TRP HH2 1 25 LEU MD2 4.000 . 6.870 3.799 2.980 4.497 . 0 0 "[ . 1 . 2]" 1
179 1 13 TRP HH2 1 29 LEU MD1 4.260 . 4.260 2.712 1.854 3.127 . 0 0 "[ . 1 . 2]" 1
180 1 13 TRP HZ2 1 18 PHE HZ 4.540 . 4.540 4.479 3.901 4.572 0.032 16 0 "[ . 1 . 2]" 1
181 1 13 TRP HZ2 1 25 LEU MD2 5.000 . 5.000 4.411 3.363 4.992 . 0 0 "[ . 1 . 2]" 1
182 1 13 TRP HZ2 1 29 LEU MD1 4.860 . 4.860 4.519 3.962 4.862 0.002 7 0 "[ . 1 . 2]" 1
183 1 13 TRP HZ3 1 25 LEU MD2 4.410 . 4.410 3.832 2.955 4.429 0.019 11 0 "[ . 1 . 2]" 1
184 1 13 TRP HZ3 1 26 MET ME 4.960 . 4.960 4.490 3.746 5.005 0.045 4 0 "[ . 1 . 2]" 1
185 1 13 TRP HZ3 1 29 LEU MD1 4.000 . 4.000 2.393 1.767 2.953 0.033 17 0 "[ . 1 . 2]" 1
186 1 14 ALA H 1 14 ALA MB 3.350 . 3.350 2.031 1.917 2.155 . 0 0 "[ . 1 . 2]" 1
187 1 14 ALA H 1 15 ARG H 3.830 . 3.830 2.818 2.622 3.135 . 0 0 "[ . 1 . 2]" 1
188 1 14 ALA H 1 16 LYS H 4.960 . 4.960 4.140 3.890 4.403 . 0 0 "[ . 1 . 2]" 1
189 1 14 ALA H 1 26 MET ME 3.980 . 3.980 2.702 2.033 3.335 . 0 0 "[ . 1 . 2]" 1
190 1 14 ALA HA 1 15 ARG H 4.500 . 4.500 3.513 3.438 3.597 . 0 0 "[ . 1 . 2]" 1
191 1 14 ALA HA 1 18 PHE H 5.000 . 5.000 3.307 2.359 4.143 . 0 0 "[ . 1 . 2]" 1
192 1 14 ALA HA 1 19 CYS H 4.620 . 4.620 2.989 2.564 3.792 . 0 0 "[ . 1 . 2]" 1
193 1 14 ALA HA 1 26 MET ME 3.500 . 3.500 3.134 2.514 3.534 0.034 16 0 "[ . 1 . 2]" 1
194 1 14 ALA MB 1 15 ARG H 3.660 . 3.660 2.736 2.134 3.057 . 0 0 "[ . 1 . 2]" 1
195 1 14 ALA MB 1 33 SER HB2 4.060 . 4.060 3.681 2.978 4.101 0.041 2 0 "[ . 1 . 2]" 1
196 1 14 ALA MB 1 33 SER HB3 4.060 . 4.060 2.886 1.815 4.075 0.015 3 0 "[ . 1 . 2]" 1
197 1 15 ARG H 1 16 LYS H 3.790 . 3.790 2.536 2.225 2.699 . 0 0 "[ . 1 . 2]" 1
198 1 15 ARG H 1 17 GLY H 5.140 . 5.140 4.198 3.948 4.683 . 0 0 "[ . 1 . 2]" 1
199 1 15 ARG H 1 26 MET ME 5.640 . 5.640 4.939 4.442 5.567 . 0 0 "[ . 1 . 2]" 1
200 1 15 ARG HA 1 16 LYS H 3.960 . 3.960 3.374 3.318 3.458 . 0 0 "[ . 1 . 2]" 1
201 1 15 ARG QB 1 16 LYS H 3.910 . 3.910 3.337 2.980 3.852 . 0 0 "[ . 1 . 2]" 1
202 1 15 ARG QB 1 17 GLY H 5.090 . 5.090 4.799 4.498 5.010 . 0 0 "[ . 1 . 2]" 1
203 1 16 LYS H 1 17 GLY H 3.810 . 3.810 2.220 1.855 2.622 . 0 0 "[ . 1 . 2]" 1
204 1 16 LYS H 1 18 PHE H 4.850 . 4.850 3.163 2.868 3.647 . 0 0 "[ . 1 . 2]" 1
205 1 16 LYS H 1 19 CYS H 5.210 . 5.210 5.175 4.941 5.299 0.089 8 0 "[ . 1 . 2]" 1
206 1 16 LYS HA 1 17 GLY H 4.060 . 4.060 3.270 3.032 3.467 . 0 0 "[ . 1 . 2]" 1
207 1 16 LYS QB 1 17 GLY H 4.210 . 4.210 3.420 2.978 3.736 . 0 0 "[ . 1 . 2]" 1
208 1 17 GLY H 1 18 PHE H 3.750 . 3.750 2.370 1.952 2.826 . 0 0 "[ . 1 . 2]" 1
209 1 17 GLY H 1 19 CYS H 4.870 . 4.870 4.151 3.660 4.821 . 0 0 "[ . 1 . 2]" 1
210 1 17 GLY H 1 21 VAL QG 5.480 . 5.480 5.016 4.549 5.476 . 0 0 "[ . 1 . 2]" 1
211 1 17 GLY HA2 1 18 PHE H 4.390 . 4.390 3.020 2.588 3.325 . 0 0 "[ . 1 . 2]" 1
212 1 17 GLY HA3 1 18 PHE H 4.390 . 4.390 3.456 3.263 3.578 . 0 0 "[ . 1 . 2]" 1
213 1 17 GLY HA3 1 19 CYS H 5.040 . 5.040 4.735 4.320 5.104 0.064 8 0 "[ . 1 . 2]" 1
214 1 18 PHE H 1 18 PHE HB2 3.950 . 3.950 2.085 1.921 2.404 . 0 0 "[ . 1 . 2]" 1
215 1 18 PHE H 1 18 PHE HB3 3.850 . 3.850 2.976 2.530 3.210 . 0 0 "[ . 1 . 2]" 1
216 1 18 PHE H 1 19 CYS H 4.130 . 4.130 2.602 1.990 2.957 . 0 0 "[ . 1 . 2]" 1
217 1 18 PHE H 1 21 VAL QG 4.950 . 4.950 4.173 3.605 4.670 . 0 0 "[ . 1 . 2]" 1
218 1 18 PHE H 1 26 MET ME 4.560 . 4.560 4.254 3.509 4.591 0.031 5 0 "[ . 1 . 2]" 1
219 1 18 PHE HA 1 19 CYS H 4.110 . 4.110 3.539 3.463 3.599 . 0 0 "[ . 1 . 2]" 1
220 1 18 PHE HA 1 22 ARG H 4.520 . 4.520 2.668 2.173 3.030 . 0 0 "[ . 1 . 2]" 1
221 1 18 PHE HB2 1 19 CYS H 5.040 2.800 5.040 3.454 3.094 3.881 . 0 0 "[ . 1 . 2]" 1
222 1 18 PHE HB2 1 21 VAL QG 5.480 . 5.480 4.843 3.938 5.283 . 0 0 "[ . 1 . 2]" 1
223 1 18 PHE HB2 1 22 ARG H 5.360 . 5.360 5.297 4.951 5.501 0.141 10 0 "[ . 1 . 2]" 1
224 1 18 PHE HB3 1 21 VAL QG 5.480 . 5.480 5.186 4.315 5.547 0.067 2 0 "[ . 1 . 2]" 1
225 1 18 PHE HB3 1 22 ARG H 5.360 . 5.360 4.978 4.488 5.387 0.027 10 0 "[ . 1 . 2]" 1
226 1 18 PHE QD 1 19 CYS H 5.050 . 5.050 4.427 3.447 4.736 . 0 0 "[ . 1 . 2]" 1
227 1 18 PHE QD 1 19 CYS HA 4.850 . 4.850 4.559 3.169 4.929 0.079 11 0 "[ . 1 . 2]" 1
228 1 18 PHE QD 1 25 LEU MD2 4.330 . 4.330 3.565 3.031 4.156 . 0 0 "[ . 1 . 2]" 1
229 1 18 PHE QD 1 26 MET ME 4.220 . 4.220 2.806 1.765 4.106 0.035 13 0 "[ . 1 . 2]" 1
230 1 18 PHE QE 1 25 LEU MD2 5.500 . 5.500 2.035 1.793 3.002 0.007 4 0 "[ . 1 . 2]" 1
231 1 18 PHE HZ 1 25 LEU MD2 4.670 . 4.670 2.945 1.880 4.133 . 0 0 "[ . 1 . 2]" 1
232 1 19 CYS H 1 19 CYS QB 3.600 . 3.600 2.246 1.981 2.555 . 0 0 "[ . 1 . 2]" 1
233 1 19 CYS H 1 20 ASP H 3.720 . 3.720 2.677 2.505 3.125 . 0 0 "[ . 1 . 2]" 1
234 1 19 CYS HA 1 20 ASP H 3.990 . 3.990 3.368 3.106 3.585 . 0 0 "[ . 1 . 2]" 1
235 1 19 CYS HA 1 22 ARG H 5.700 . 5.700 4.860 4.176 5.727 0.027 16 0 "[ . 1 . 2]" 1
236 1 19 CYS HA 1 36 PHE QD 5.070 . 5.070 5.015 4.750 5.174 0.104 12 0 "[ . 1 . 2]" 1
237 1 19 CYS HA 1 36 PHE QE 4.290 . 4.290 2.866 2.448 3.168 . 0 0 "[ . 1 . 2]" 1
238 1 19 CYS HA 1 36 PHE HZ 4.710 . 4.710 2.241 1.810 3.036 . 0 0 "[ . 1 . 2]" 1
239 1 19 CYS QB 1 34 CYS HA 4.660 . 4.660 3.737 2.561 4.738 0.078 13 0 "[ . 1 . 2]" 1
240 1 19 CYS QB 1 34 CYS HB2 4.500 . 4.500 3.154 1.766 4.041 0.034 14 0 "[ . 1 . 2]" 1
241 1 19 CYS QB 1 34 CYS HB3 4.500 . 4.500 2.527 1.821 4.123 . 0 0 "[ . 1 . 2]" 1
242 1 19 CYS QB 1 36 PHE QD 4.960 . 4.960 4.660 3.713 5.018 0.058 9 0 "[ . 1 . 2]" 1
243 1 19 CYS QB 1 36 PHE QE 4.350 . 4.350 2.941 1.813 3.637 . 0 0 "[ . 1 . 2]" 1
244 1 19 CYS QB 1 36 PHE HZ 4.530 . 4.530 2.716 1.854 3.723 . 0 0 "[ . 1 . 2]" 1
245 1 20 ASP H 1 20 ASP HB2 3.610 . 3.610 2.490 1.930 3.673 0.063 4 0 "[ . 1 . 2]" 1
246 1 20 ASP H 1 20 ASP HB3 3.650 . 3.650 3.212 2.350 3.668 0.018 16 0 "[ . 1 . 2]" 1
247 1 20 ASP HA 1 21 VAL QG 5.100 . 5.100 4.457 4.024 5.012 . 0 0 "[ . 1 . 2]" 1
248 1 20 ASP HA 1 22 ARG H 5.560 . 5.560 5.032 4.626 5.558 . 0 0 "[ . 1 . 2]" 1
249 1 20 ASP HA 1 23 GLN HB2 5.250 . 5.250 3.550 2.200 5.180 . 0 0 "[ . 1 . 2]" 1
250 1 20 ASP HA 1 23 GLN HB3 5.250 . 5.250 3.287 1.927 4.657 . 0 0 "[ . 1 . 2]" 1
251 1 20 ASP HA 1 23 GLN HG2 5.380 . 5.380 4.319 2.756 5.414 0.034 8 0 "[ . 1 . 2]" 1
252 1 20 ASP HA 1 23 GLN HG3 5.380 . 5.380 4.452 3.375 5.417 0.037 2 0 "[ . 1 . 2]" 1
253 1 20 ASP HA 1 36 PHE QE 5.630 . 5.630 5.073 4.069 5.573 . 0 0 "[ . 1 . 2]" 1
254 1 20 ASP HA 1 36 PHE HZ 5.730 . 5.730 4.633 3.996 5.286 . 0 0 "[ . 1 . 2]" 1
255 1 20 ASP HB2 1 21 VAL QG 4.460 . 4.460 3.619 2.737 4.475 0.015 17 0 "[ . 1 . 2]" 1
256 1 20 ASP HB2 1 22 ARG H 5.770 . 5.770 5.311 4.250 5.783 0.013 12 0 "[ . 1 . 2]" 1
257 1 20 ASP HB3 1 21 VAL QG 4.470 . 4.470 3.224 2.291 4.324 . 0 0 "[ . 1 . 2]" 1
258 1 20 ASP HB3 1 22 ARG H 5.770 . 5.770 5.261 4.034 5.783 0.013 4 0 "[ . 1 . 2]" 1
259 1 21 VAL H 1 21 VAL HB 3.810 . 3.810 2.806 2.052 3.657 . 0 0 "[ . 1 . 2]" 1
260 1 21 VAL H 1 21 VAL QG 3.380 . 3.380 2.066 1.745 2.920 0.055 10 0 "[ . 1 . 2]" 1
261 1 21 VAL H 1 22 ARG H 3.850 . 3.850 2.552 2.035 3.268 . 0 0 "[ . 1 . 2]" 1
262 1 21 VAL HA 1 22 ARG H 4.290 . 4.290 3.571 3.540 3.599 . 0 0 "[ . 1 . 2]" 1
263 1 21 VAL HB 1 22 ARG H 4.000 . 4.000 2.978 2.005 4.066 0.066 5 0 "[ . 1 . 2]" 1
264 1 21 VAL QG 1 22 ARG H 3.980 . 3.980 2.302 1.772 3.185 0.028 15 0 "[ . 1 . 2]" 1
265 1 21 VAL QG 1 22 ARG HA 4.710 . 4.710 3.552 3.111 4.345 . 0 0 "[ . 1 . 2]" 1
266 1 22 ARG H 1 22 ARG HD2 5.660 . 5.660 4.319 2.702 5.679 0.019 18 0 "[ . 1 . 2]" 1
267 1 22 ARG H 1 22 ARG HG2 4.980 . 4.980 3.565 1.938 4.693 . 0 0 "[ . 1 . 2]" 1
268 1 22 ARG H 1 22 ARG HG3 4.920 . 4.920 3.901 2.587 4.517 . 0 0 "[ . 1 . 2]" 1
269 1 22 ARG H 1 23 GLN H 4.320 . 4.320 2.374 2.302 2.561 . 0 0 "[ . 1 . 2]" 1
270 1 22 ARG HA 1 22 ARG HD2 5.010 . 5.010 3.070 1.841 4.700 . 0 0 "[ . 1 . 2]" 1
271 1 22 ARG HA 1 22 ARG HG2 4.400 . 4.400 2.989 1.958 3.530 . 0 0 "[ . 1 . 2]" 1
272 1 22 ARG HA 1 23 GLN H 3.910 . 3.910 3.297 3.276 3.318 . 0 0 "[ . 1 . 2]" 1
273 1 22 ARG HA 1 24 ARG H 4.610 . 4.610 3.619 3.255 4.367 . 0 0 "[ . 1 . 2]" 1
274 1 23 GLN H 1 23 GLN HB2 3.870 . 3.870 3.053 2.041 3.638 . 0 0 "[ . 1 . 2]" 1
275 1 23 GLN H 1 23 GLN HB3 3.890 . 3.890 2.481 2.114 3.059 . 0 0 "[ . 1 . 2]" 1
276 1 23 GLN H 1 23 GLN HG2 4.670 . 4.670 3.474 2.011 4.526 . 0 0 "[ . 1 . 2]" 1
277 1 23 GLN H 1 23 GLN HG3 4.500 . 4.500 3.667 2.236 4.482 . 0 0 "[ . 1 . 2]" 1
278 1 23 GLN H 1 24 ARG H 3.510 . 3.510 3.178 2.899 3.453 . 0 0 "[ . 1 . 2]" 1
279 1 23 GLN HA 1 23 GLN HG2 4.270 . 4.270 3.372 2.155 4.239 . 0 0 "[ . 1 . 2]" 1
280 1 23 GLN HA 1 23 GLN HG3 4.100 . 4.100 3.469 2.483 4.186 0.086 8 0 "[ . 1 . 2]" 1
281 1 23 GLN HA 1 24 ARG H 4.270 . 4.270 3.565 3.509 3.610 . 0 0 "[ . 1 . 2]" 1
282 1 23 GLN HA 1 36 PHE QE 4.170 . 4.170 2.948 2.126 3.934 . 0 0 "[ . 1 . 2]" 1
283 1 23 GLN HA 1 36 PHE HZ 4.700 . 4.700 2.762 1.865 4.287 . 0 0 "[ . 1 . 2]" 1
284 1 23 GLN HB2 1 24 ARG H 4.310 . 4.310 3.775 3.095 4.136 . 0 0 "[ . 1 . 2]" 1
285 1 23 GLN HB3 1 24 ARG H 4.310 . 4.310 3.282 2.042 4.074 . 0 0 "[ . 1 . 2]" 1
286 1 24 ARG HA 1 25 LEU H 4.200 . 4.200 3.522 3.388 3.617 . 0 0 "[ . 1 . 2]" 1
287 1 25 LEU H 1 25 LEU QB 3.400 . 3.400 2.223 2.081 2.837 . 0 0 "[ . 1 . 2]" 1
288 1 25 LEU H 1 25 LEU MD1 4.380 . 4.380 4.166 1.860 4.407 0.027 15 0 "[ . 1 . 2]" 1
289 1 25 LEU H 1 25 LEU MD2 4.480 . 4.480 3.814 3.306 4.258 . 0 0 "[ . 1 . 2]" 1
290 1 25 LEU H 1 25 LEU HG 4.380 . 4.380 4.123 1.971 4.388 0.008 17 0 "[ . 1 . 2]" 1
291 1 25 LEU H 1 26 MET H 3.750 . 3.750 2.403 2.168 2.916 . 0 0 "[ . 1 . 2]" 1
292 1 25 LEU H 1 27 LYS H 5.260 . 5.260 3.847 3.479 4.577 . 0 0 "[ . 1 . 2]" 1
293 1 25 LEU HA 1 25 LEU HG 3.800 . 3.800 2.692 2.292 3.775 . 0 0 "[ . 1 . 2]" 1
294 1 25 LEU HA 1 26 MET H 3.910 . 3.910 3.558 3.365 3.594 . 0 0 "[ . 1 . 2]" 1
295 1 25 LEU HA 1 27 LYS H 5.270 . 5.270 3.983 3.504 4.577 . 0 0 "[ . 1 . 2]" 1
296 1 25 LEU MD2 1 26 MET H 4.660 . 4.660 3.030 2.055 4.472 . 0 0 "[ . 1 . 2]" 1
297 1 25 LEU HG 1 26 MET H 3.980 . 3.980 3.644 1.854 4.028 0.048 7 0 "[ . 1 . 2]" 1
298 1 26 MET H 1 26 MET QB 3.910 . 3.910 2.121 1.984 2.666 . 0 0 "[ . 1 . 2]" 1
299 1 26 MET H 1 26 MET QG 4.100 . 4.100 3.333 1.874 3.997 . 0 0 "[ . 1 . 2]" 1
300 1 26 MET H 1 27 LYS H 3.710 . 3.710 2.817 2.428 3.306 . 0 0 "[ . 1 . 2]" 1
301 1 26 MET H 1 36 PHE QE 4.910 . 4.910 4.468 3.528 4.915 0.005 10 0 "[ . 1 . 2]" 1
302 1 26 MET HA 1 27 LYS H 4.020 . 4.020 3.428 2.920 3.581 . 0 0 "[ . 1 . 2]" 1
303 1 26 MET HA 1 28 ARG H 5.020 . 5.020 4.093 3.629 4.596 . 0 0 "[ . 1 . 2]" 1
304 1 26 MET HA 1 30 CYS H 4.300 . 4.300 2.866 1.975 3.872 . 0 0 "[ . 1 . 2]" 1
305 1 26 MET HA 1 30 CYS HB2 4.620 . 4.620 3.503 2.155 4.611 . 0 0 "[ . 1 . 2]" 1
306 1 26 MET HA 1 30 CYS HB3 4.620 . 4.620 3.956 2.985 4.699 0.079 12 0 "[ . 1 . 2]" 1
307 1 26 MET QB 1 27 LYS H 4.480 . 4.480 2.965 2.368 4.002 . 0 0 "[ . 1 . 2]" 1
308 1 27 LYS H 1 28 ARG H 4.040 . 4.040 2.829 2.175 3.202 . 0 0 "[ . 1 . 2]" 1
309 1 27 LYS H 1 36 PHE QD 4.830 . 4.830 3.927 2.873 4.732 . 0 0 "[ . 1 . 2]" 1
310 1 27 LYS H 1 36 PHE QE 4.720 . 4.720 3.738 2.926 4.504 . 0 0 "[ . 1 . 2]" 1
311 1 27 LYS HA 1 28 ARG H 4.570 . 4.570 3.556 3.454 3.605 . 0 0 "[ . 1 . 2]" 1
312 1 27 LYS HA 1 31 PRO HA 4.410 . 4.410 3.557 2.769 4.232 . 0 0 "[ . 1 . 2]" 1
313 1 27 LYS HA 1 31 PRO HB3 4.630 . 4.630 3.314 2.084 4.361 . 0 0 "[ . 1 . 2]" 1
314 1 27 LYS HA 1 31 PRO HD3 5.500 . 5.500 4.866 4.219 5.257 . 0 0 "[ . 1 . 2]" 1
315 1 27 LYS HA 1 36 PHE HA 5.160 . 5.160 5.045 4.530 5.226 0.066 6 0 "[ . 1 . 2]" 1
316 1 27 LYS HA 1 36 PHE HB2 4.990 . 4.990 3.089 2.277 4.199 . 0 0 "[ . 1 . 2]" 1
317 1 27 LYS HA 1 36 PHE HB3 4.890 . 4.890 2.889 2.422 3.375 . 0 0 "[ . 1 . 2]" 1
318 1 27 LYS HA 1 36 PHE QD 3.450 . 3.450 2.229 1.798 3.068 0.002 6 0 "[ . 1 . 2]" 1
319 1 27 LYS HA 1 36 PHE QE 3.970 . 3.970 3.648 2.990 4.009 0.039 4 0 "[ . 1 . 2]" 1
320 1 28 ARG H 1 28 ARG HB2 3.780 . 3.780 2.647 2.061 3.631 . 0 0 "[ . 1 . 2]" 1
321 1 28 ARG H 1 28 ARG HB3 3.770 . 3.770 3.314 2.506 3.625 . 0 0 "[ . 1 . 2]" 1
322 1 28 ARG H 1 28 ARG HG2 3.660 . 3.660 3.015 1.879 3.721 0.061 7 0 "[ . 1 . 2]" 1
323 1 28 ARG H 1 28 ARG HG3 3.860 . 3.860 2.950 2.191 3.901 0.041 7 0 "[ . 1 . 2]" 1
324 1 28 ARG H 1 29 LEU H 3.740 . 3.740 2.332 2.198 2.775 . 0 0 "[ . 1 . 2]" 1
325 1 28 ARG HA 1 29 LEU H 4.190 . 4.190 3.510 3.357 3.600 . 0 0 "[ . 1 . 2]" 1
326 1 28 ARG HB3 1 29 LEU H 4.050 . 4.050 3.748 2.224 4.124 0.074 11 0 "[ . 1 . 2]" 1
327 1 29 LEU H 1 29 LEU HB2 3.630 . 3.630 2.883 1.988 3.713 0.083 19 0 "[ . 1 . 2]" 1
328 1 29 LEU H 1 29 LEU HB3 3.960 . 3.960 3.197 2.074 3.745 . 0 0 "[ . 1 . 2]" 1
329 1 29 LEU H 1 29 LEU MD1 4.190 . 4.190 3.666 2.670 4.208 0.018 3 0 "[ . 1 . 2]" 1
330 1 29 LEU H 1 29 LEU MD2 3.890 . 3.890 2.921 1.861 3.940 0.050 9 0 "[ . 1 . 2]" 1
331 1 29 LEU H 1 29 LEU HG 3.440 . 3.440 2.427 1.829 3.507 0.067 18 0 "[ . 1 . 2]" 1
332 1 29 LEU H 1 30 CYS H 3.680 . 3.680 2.542 2.034 2.973 . 0 0 "[ . 1 . 2]" 1
333 1 29 LEU HA 1 29 LEU MD1 4.070 . 4.070 3.731 2.463 4.130 0.060 7 0 "[ . 1 . 2]" 1
334 1 29 LEU HA 1 29 LEU MD2 4.070 . 4.070 2.808 1.828 4.053 . 0 0 "[ . 1 . 2]" 1
335 1 29 LEU HA 1 29 LEU HG 4.010 . 4.010 3.199 2.610 3.620 . 0 0 "[ . 1 . 2]" 1
336 1 29 LEU HA 1 30 CYS H 4.820 . 4.820 3.502 3.247 3.613 . 0 0 "[ . 1 . 2]" 1
337 1 29 LEU HB2 1 29 LEU MD1 3.540 . 3.540 2.193 1.896 3.111 . 0 0 "[ . 1 . 2]" 1
338 1 29 LEU HB2 1 29 LEU MD2 3.450 . 3.450 3.034 2.495 3.191 . 0 0 "[ . 1 . 2]" 1
339 1 29 LEU HB2 1 30 CYS H 4.370 . 4.370 3.291 2.129 4.326 . 0 0 "[ . 1 . 2]" 1
340 1 29 LEU HB3 1 29 LEU MD1 3.580 . 3.580 2.595 2.049 3.172 . 0 0 "[ . 1 . 2]" 1
341 1 29 LEU HB3 1 29 LEU MD2 3.570 . 3.570 2.206 1.906 3.158 . 0 0 "[ . 1 . 2]" 1
342 1 29 LEU MD1 1 30 CYS H 5.150 . 5.150 4.067 2.777 4.688 . 0 0 "[ . 1 . 2]" 1
343 1 29 LEU MD2 1 30 CYS H 4.900 . 4.900 4.148 3.543 4.665 . 0 0 "[ . 1 . 2]" 1
344 1 30 CYS H 1 30 CYS HB2 4.060 . 4.060 2.821 2.196 3.434 . 0 0 "[ . 1 . 2]" 1
345 1 30 CYS H 1 30 CYS HB3 4.360 . 4.360 3.311 2.754 3.762 . 0 0 "[ . 1 . 2]" 1
346 1 30 CYS HA 1 31 PRO HD2 4.340 . 4.340 2.366 2.055 2.686 . 0 0 "[ . 1 . 2]" 1
347 1 30 CYS HA 1 31 PRO HG2 5.260 . 5.260 4.527 4.219 4.846 . 0 0 "[ . 1 . 2]" 1
348 1 30 CYS HA 1 31 PRO HG3 5.260 . 5.260 4.827 4.541 5.121 . 0 0 "[ . 1 . 2]" 1
349 1 30 CYS HA 1 32 ARG H 4.870 . 4.870 3.186 2.923 3.676 . 0 0 "[ . 1 . 2]" 1
350 1 30 CYS HA 1 33 SER H 5.200 . 5.200 4.358 3.867 5.153 . 0 0 "[ . 1 . 2]" 1
351 1 30 CYS HB3 1 33 SER H 4.900 . 4.900 4.188 3.141 4.890 . 0 0 "[ . 1 . 2]" 1
352 1 30 CYS HB3 1 33 SER HB2 4.640 . 4.640 3.779 2.306 4.602 . 0 0 "[ . 1 . 2]" 1
353 1 31 PRO HA 1 31 PRO HD3 4.760 . 4.760 3.752 3.641 3.844 . 0 0 "[ . 1 . 2]" 1
354 1 31 PRO HA 1 34 CYS H 4.880 . 4.880 3.911 3.306 4.593 . 0 0 "[ . 1 . 2]" 1
355 1 31 PRO HA 1 36 PHE H 4.530 . 4.530 2.783 2.317 3.556 . 0 0 "[ . 1 . 2]" 1
356 1 31 PRO HA 1 36 PHE HA 5.500 . 5.500 4.793 4.490 5.381 . 0 0 "[ . 1 . 2]" 1
357 1 31 PRO HA 1 36 PHE HB2 4.630 . 4.630 2.206 1.846 2.639 . 0 0 "[ . 1 . 2]" 1
358 1 31 PRO HA 1 36 PHE HB3 4.120 . 4.120 3.783 2.873 4.140 0.020 17 0 "[ . 1 . 2]" 1
359 1 31 PRO HA 1 36 PHE QD 3.640 . 3.640 2.233 1.813 3.329 . 0 0 "[ . 1 . 2]" 1
360 1 31 PRO HA 1 36 PHE QE 4.350 . 4.350 4.098 3.558 4.487 0.137 18 0 "[ . 1 . 2]" 1
361 1 31 PRO HB2 1 36 PHE HA 5.420 . 5.420 5.117 4.625 5.441 0.021 19 0 "[ . 1 . 2]" 1
362 1 31 PRO HB2 1 36 PHE HB2 4.960 . 4.960 2.732 2.195 3.094 . 0 0 "[ . 1 . 2]" 1
363 1 31 PRO HB2 1 36 PHE HB3 4.490 . 4.490 4.068 3.167 4.520 0.030 19 0 "[ . 1 . 2]" 1
364 1 31 PRO HB3 1 31 PRO HD3 4.370 . 4.370 3.196 3.029 3.333 . 0 0 "[ . 1 . 2]" 1
365 1 31 PRO HB3 1 36 PHE HA 5.290 . 5.290 5.097 4.595 5.360 0.070 4 0 "[ . 1 . 2]" 1
366 1 31 PRO HB3 1 36 PHE HB2 4.840 . 4.840 2.249 1.859 2.843 . 0 0 "[ . 1 . 2]" 1
367 1 31 PRO HB3 1 36 PHE HB3 4.510 . 4.510 3.288 2.629 3.796 . 0 0 "[ . 1 . 2]" 1
368 1 31 PRO HG2 1 32 ARG H 4.340 . 4.340 2.958 2.340 3.436 . 0 0 "[ . 1 . 2]" 1
369 1 32 ARG H 1 33 SER H 3.900 . 3.900 2.756 2.278 3.436 . 0 0 "[ . 1 . 2]" 1
370 1 32 ARG HA 1 33 SER H 4.540 . 4.540 3.522 3.328 3.588 . 0 0 "[ . 1 . 2]" 1
371 1 32 ARG QB 1 33 SER H 4.240 . 4.240 2.683 1.841 3.776 . 0 0 "[ . 1 . 2]" 1
372 1 32 ARG QG 1 33 SER H 4.100 . 4.100 3.497 2.125 4.182 0.082 17 0 "[ . 1 . 2]" 1
373 1 33 SER H 1 33 SER HB2 4.110 . 4.110 2.308 2.004 3.476 . 0 0 "[ . 1 . 2]" 1
374 1 33 SER H 1 33 SER HB3 4.080 . 4.080 3.201 2.207 3.575 . 0 0 "[ . 1 . 2]" 1
375 1 33 SER H 1 34 CYS H 4.360 . 4.360 2.863 2.223 3.573 . 0 0 "[ . 1 . 2]" 1
376 1 33 SER H 1 35 ASP H 5.120 . 5.120 3.731 3.241 4.135 . 0 0 "[ . 1 . 2]" 1
377 1 33 SER HA 1 34 CYS H 4.790 . 4.790 3.566 3.368 3.597 . 0 0 "[ . 1 . 2]" 1
378 1 33 SER HB2 1 34 CYS H 4.910 . 4.910 2.838 2.075 3.781 . 0 0 "[ . 1 . 2]" 1
379 1 33 SER HB3 1 34 CYS H 4.910 . 4.910 2.795 1.857 3.873 . 0 0 "[ . 1 . 2]" 1
380 1 33 SER HB3 1 35 ASP H 5.410 . 5.410 4.801 4.234 5.393 . 0 0 "[ . 1 . 2]" 1
381 1 34 CYS H 1 34 CYS HB2 4.290 . 4.290 2.453 2.039 3.547 . 0 0 "[ . 1 . 2]" 1
382 1 34 CYS H 1 34 CYS HB3 4.290 . 4.290 3.414 2.782 3.774 . 0 0 "[ . 1 . 2]" 1
383 1 34 CYS H 1 35 ASP H 3.900 . 3.900 2.575 1.983 3.045 . 0 0 "[ . 1 . 2]" 1
384 1 34 CYS H 1 36 PHE H 5.170 . 5.170 3.945 3.256 4.641 . 0 0 "[ . 1 . 2]" 1
385 1 34 CYS HA 1 35 ASP H 4.220 . 4.220 3.285 2.898 3.452 . 0 0 "[ . 1 . 2]" 1
386 1 34 CYS HA 1 36 PHE QE 4.730 . 4.730 4.621 4.077 4.799 0.069 8 0 "[ . 1 . 2]" 1
387 1 34 CYS HB2 1 35 ASP H 4.730 . 4.730 3.646 3.107 4.289 . 0 0 "[ . 1 . 2]" 1
388 1 34 CYS HB2 1 36 PHE H 5.380 . 5.380 3.576 2.623 5.341 . 0 0 "[ . 1 . 2]" 1
389 1 34 CYS HB2 1 36 PHE QD 4.250 . 4.250 2.903 2.016 3.966 . 0 0 "[ . 1 . 2]" 1
390 1 34 CYS HB2 1 36 PHE QE 4.250 . 4.250 2.510 1.834 2.944 . 0 0 "[ . 1 . 2]" 1
391 1 34 CYS HB3 1 35 ASP H 4.730 . 4.730 4.195 3.298 4.512 . 0 0 "[ . 1 . 2]" 1
392 1 34 CYS HB3 1 36 PHE H 5.380 . 5.380 4.233 3.481 4.933 . 0 0 "[ . 1 . 2]" 1
393 1 34 CYS HB3 1 36 PHE QD 4.250 . 4.250 3.440 2.853 4.311 0.061 6 0 "[ . 1 . 2]" 1
394 1 34 CYS HB3 1 36 PHE QE 4.250 . 4.250 2.620 1.845 3.457 . 0 0 "[ . 1 . 2]" 1
395 1 35 ASP H 1 35 ASP HB2 4.220 . 4.220 3.168 2.832 3.756 . 0 0 "[ . 1 . 2]" 1
396 1 35 ASP H 1 35 ASP HB3 4.070 . 4.070 3.805 3.095 4.029 . 0 0 "[ . 1 . 2]" 1
397 1 35 ASP H 1 36 PHE H 3.990 . 3.990 2.819 2.572 3.096 . 0 0 "[ . 1 . 2]" 1
398 1 35 ASP H 1 37 CYS H 4.760 . 4.760 4.656 4.223 4.803 0.043 12 0 "[ . 1 . 2]" 1
399 1 35 ASP HA 1 36 PHE H 3.860 . 3.860 2.883 2.545 3.127 . 0 0 "[ . 1 . 2]" 1
400 1 35 ASP HA 1 37 CYS H 3.900 . 3.900 3.173 2.958 3.752 . 0 0 "[ . 1 . 2]" 1
401 1 35 ASP HB2 1 36 PHE H 4.830 . 4.830 4.422 4.050 4.705 . 0 0 "[ . 1 . 2]" 1
402 1 35 ASP HB3 1 36 PHE H 4.840 . 4.840 4.259 3.936 4.560 . 0 0 "[ . 1 . 2]" 1
403 1 36 PHE H 1 36 PHE HB2 4.290 . 4.290 2.249 2.140 2.427 . 0 0 "[ . 1 . 2]" 1
404 1 36 PHE H 1 36 PHE HB3 4.210 . 4.210 3.517 3.483 3.553 . 0 0 "[ . 1 . 2]" 1
405 1 36 PHE H 1 37 CYS H 3.870 . 3.870 2.708 2.520 2.967 . 0 0 "[ . 1 . 2]" 1
406 1 36 PHE HA 1 37 CYS H 4.050 . 4.050 3.426 3.130 3.563 . 0 0 "[ . 1 . 2]" 1
407 1 36 PHE HB2 1 37 CYS H 4.800 . 4.800 3.144 2.580 3.873 . 0 0 "[ . 1 . 2]" 1
408 1 36 PHE HB3 1 37 CYS H 4.740 . 4.740 3.880 3.426 4.372 . 0 0 "[ . 1 . 2]" 1
409 1 37 CYS H 1 37 CYS HB2 3.900 . 3.900 2.648 1.955 3.995 0.095 4 0 "[ . 1 . 2]" 1
410 1 37 CYS H 1 37 CYS HB3 3.630 . 3.630 3.029 2.153 3.660 0.030 13 0 "[ . 1 . 2]" 1
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