NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
574738 |
2m6j   |
19142 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m6j
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 395
_Distance_constraint_stats_list.Viol_count 345
_Distance_constraint_stats_list.Viol_total 31.556
_Distance_constraint_stats_list.Viol_max 0.025
_Distance_constraint_stats_list.Viol_rms 0.0014
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0002
_Distance_constraint_stats_list.Viol_average_violations_only 0.0046
_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 ILE 0.001 0.001 4 0 "[ . 1 . 2]"
1 2 LYS 0.001 0.001 4 0 "[ . 1 . 2]"
1 3 SER 0.006 0.001 12 0 "[ . 1 . 2]"
1 4 CYS 0.059 0.005 7 0 "[ . 1 . 2]"
1 5 GLU 0.025 0.002 3 0 "[ . 1 . 2]"
1 6 THR 0.175 0.009 17 0 "[ . 1 . 2]"
1 7 PHE 0.182 0.013 7 0 "[ . 1 . 2]"
1 8 ILE 0.245 0.014 9 0 "[ . 1 . 2]"
1 9 VAL 0.568 0.023 17 0 "[ . 1 . 2]"
1 10 ALA 0.140 0.017 4 0 "[ . 1 . 2]"
1 11 CYS 0.166 0.017 4 0 "[ . 1 . 2]"
1 12 ASP 0.399 0.025 17 0 "[ . 1 . 2]"
1 13 GLY 0.010 0.003 2 0 "[ . 1 . 2]"
1 14 GLY 0.071 0.025 17 0 "[ . 1 . 2]"
1 15 LYS 0.085 0.010 15 0 "[ . 1 . 2]"
1 16 ALA 0.153 0.011 17 0 "[ . 1 . 2]"
1 17 CYS 0.025 0.008 14 0 "[ . 1 . 2]"
1 18 ARG 0.322 0.014 4 0 "[ . 1 . 2]"
1 19 GLU 0.321 0.014 4 0 "[ . 1 . 2]"
1 20 VAL 0.159 0.009 7 0 "[ . 1 . 2]"
1 21 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 CYS 0.001 0.001 20 0 "[ . 1 . 2]"
1 23 LYS 0.012 0.001 12 0 "[ . 1 . 2]"
1 24 THR 0.003 0.001 20 0 "[ . 1 . 2]"
1 25 ILE 0.006 0.002 7 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 5 GLU HG3 1 7 PHE H . . 5.500 5.078 4.919 5.308 . 0 0 "[ . 1 . 2]" 1
2 1 19 GLU H 1 19 GLU HG2 . . 5.500 3.562 3.090 4.366 . 0 0 "[ . 1 . 2]" 1
3 1 19 GLU H 1 19 GLU HG3 . . 5.500 3.766 3.122 4.163 . 0 0 "[ . 1 . 2]" 1
4 1 19 GLU H 1 19 GLU HB2 . . 3.740 2.140 2.124 2.187 . 0 0 "[ . 1 . 2]" 1
5 1 19 GLU H 1 19 GLU HB3 . . 3.540 3.440 3.428 3.457 . 0 0 "[ . 1 . 2]" 1
6 1 21 LYS H 1 21 LYS HD2 . . 5.500 5.025 4.759 5.252 . 0 0 "[ . 1 . 2]" 1
7 1 23 LYS H 1 23 LYS HD2 . . 5.500 4.715 3.189 5.290 . 0 0 "[ . 1 . 2]" 1
8 1 23 LYS H 1 23 LYS HD3 . . 5.500 4.313 1.973 5.164 . 0 0 "[ . 1 . 2]" 1
9 1 21 LYS H 1 21 LYS HG2 . . 4.690 2.693 2.519 2.949 . 0 0 "[ . 1 . 2]" 1
10 1 21 LYS H 1 21 LYS HG3 . . 4.690 3.009 2.563 3.305 . 0 0 "[ . 1 . 2]" 1
11 1 2 LYS HE2 1 23 LYS H . . 5.500 4.299 3.244 5.394 . 0 0 "[ . 1 . 2]" 1
12 1 2 LYS HE3 1 23 LYS H . . 5.500 4.686 2.868 5.500 . 0 0 "[ . 1 . 2]" 1
13 1 7 PHE H 1 7 PHE HB2 . . 3.880 3.750 3.742 3.760 . 0 0 "[ . 1 . 2]" 1
14 1 15 LYS H 1 15 LYS HB3 . . 3.750 3.634 3.532 3.741 . 0 0 "[ . 1 . 2]" 1
15 1 15 LYS H 1 15 LYS HB2 . . 2.990 2.427 2.251 2.576 . 0 0 "[ . 1 . 2]" 1
16 1 15 LYS H 1 15 LYS HD2 . . 5.500 4.754 4.196 5.492 . 0 0 "[ . 1 . 2]" 1
17 1 15 LYS H 1 15 LYS HD3 . . 5.500 5.029 4.145 5.472 . 0 0 "[ . 1 . 2]" 1
18 1 18 ARG HE 1 18 ARG HG3 . . 4.190 2.720 2.197 3.349 . 0 0 "[ . 1 . 2]" 1
19 1 18 ARG HE 1 18 ARG HG2 . . 4.010 3.186 2.604 4.003 . 0 0 "[ . 1 . 2]" 1
20 1 18 ARG HA 1 18 ARG HE . . 4.810 4.580 4.254 4.813 0.003 4 0 "[ . 1 . 2]" 1
21 1 6 THR H 1 6 THR MG . . 3.710 2.140 2.094 2.205 . 0 0 "[ . 1 . 2]" 1
22 1 25 ILE H 1 25 ILE HG12 . . 4.000 3.555 2.061 4.001 0.001 3 0 "[ . 1 . 2]" 1
23 1 25 ILE H 1 25 ILE HG13 . . 4.000 2.802 2.582 3.561 . 0 0 "[ . 1 . 2]" 1
24 1 25 ILE H 1 25 ILE MG . . 4.220 3.723 3.057 3.875 . 0 0 "[ . 1 . 2]" 1
25 1 25 ILE H 1 25 ILE MD . . 4.680 3.310 2.004 3.965 . 0 0 "[ . 1 . 2]" 1
26 1 20 VAL H 1 20 VAL MG2 . . 3.010 2.451 2.104 2.573 . 0 0 "[ . 1 . 2]" 1
27 1 20 VAL H 1 20 VAL MG1 . . 3.930 3.831 3.794 3.854 . 0 0 "[ . 1 . 2]" 1
28 1 18 ARG H 1 18 ARG HG2 . . 3.510 3.374 3.282 3.464 . 0 0 "[ . 1 . 2]" 1
29 1 18 ARG H 1 18 ARG HG3 . . 4.430 4.296 4.230 4.341 . 0 0 "[ . 1 . 2]" 1
30 1 18 ARG H 1 18 ARG HB2 . . 2.710 2.508 2.485 2.562 . 0 0 "[ . 1 . 2]" 1
31 1 8 ILE H 1 8 ILE HB . . 2.800 2.653 2.638 2.665 . 0 0 "[ . 1 . 2]" 1
32 1 8 ILE H 1 8 ILE MG . . 3.970 3.837 3.824 3.844 . 0 0 "[ . 1 . 2]" 1
33 1 8 ILE H 1 8 ILE MD . . 3.940 3.318 3.253 3.415 . 0 0 "[ . 1 . 2]" 1
34 1 18 ARG H 1 18 ARG HD2 . . 5.500 5.082 4.626 5.293 . 0 0 "[ . 1 . 2]" 1
35 1 18 ARG H 1 18 ARG HD3 . . 5.500 4.860 4.582 5.401 . 0 0 "[ . 1 . 2]" 1
36 1 24 THR H 1 24 THR HB . . 3.180 2.687 2.501 2.879 . 0 0 "[ . 1 . 2]" 1
37 1 5 GLU H 1 5 GLU HG3 . . 3.950 3.720 3.492 3.923 . 0 0 "[ . 1 . 2]" 1
38 1 5 GLU H 1 5 GLU HG2 . . 3.940 2.619 2.500 2.776 . 0 0 "[ . 1 . 2]" 1
39 1 8 ILE MG 1 9 VAL H . . 3.340 2.673 2.531 2.827 . 0 0 "[ . 1 . 2]" 1
40 1 9 VAL H 1 9 VAL MG2 . . 3.460 2.259 2.233 2.294 . 0 0 "[ . 1 . 2]" 1
41 1 2 LYS HG3 1 3 SER H . . 3.650 2.778 2.027 3.217 . 0 0 "[ . 1 . 2]" 1
42 1 2 LYS HG2 1 3 SER H . . 3.650 2.666 2.044 3.084 . 0 0 "[ . 1 . 2]" 1
43 1 9 VAL H 1 9 VAL MG1 . . 3.580 3.045 3.014 3.092 . 0 0 "[ . 1 . 2]" 1
44 1 9 VAL H 1 9 VAL HB . . 3.950 3.863 3.854 3.868 . 0 0 "[ . 1 . 2]" 1
45 1 9 VAL H 1 18 ARG HA . . 4.670 4.586 4.443 4.683 0.013 17 0 "[ . 1 . 2]" 1
46 1 12 ASP HA 1 13 GLY H . . 3.260 3.048 2.931 3.184 . 0 0 "[ . 1 . 2]" 1
47 1 12 ASP H 1 12 ASP HB2 . . 3.500 2.483 2.290 2.837 . 0 0 "[ . 1 . 2]" 1
48 1 12 ASP H 1 12 ASP HB3 . . 3.500 3.168 2.749 3.503 0.003 6 0 "[ . 1 . 2]" 1
49 1 11 CYS HB2 1 12 ASP H . . 3.450 3.065 2.894 3.205 . 0 0 "[ . 1 . 2]" 1
50 1 11 CYS HB3 1 12 ASP H . . 3.770 3.362 3.141 3.539 . 0 0 "[ . 1 . 2]" 1
51 1 11 CYS HA 1 12 ASP H . . 3.560 3.498 3.458 3.539 . 0 0 "[ . 1 . 2]" 1
52 1 16 ALA H 1 16 ALA MB . . 2.730 2.214 2.111 2.286 . 0 0 "[ . 1 . 2]" 1
53 1 15 LYS HA 1 16 ALA H . . 2.650 2.600 2.502 2.636 . 0 0 "[ . 1 . 2]" 1
54 1 15 LYS HB3 1 16 ALA H . . 2.820 2.023 1.953 2.211 . 0 0 "[ . 1 . 2]" 1
55 1 15 LYS HB2 1 16 ALA H . . 3.490 3.411 3.239 3.500 0.010 10 0 "[ . 1 . 2]" 1
56 1 15 LYS HD2 1 16 ALA H . . 5.500 4.127 2.816 5.501 0.001 17 0 "[ . 1 . 2]" 1
57 1 15 LYS HD3 1 16 ALA H . . 5.500 4.157 3.244 4.881 . 0 0 "[ . 1 . 2]" 1
58 1 15 LYS HG2 1 16 ALA H . . 4.950 4.074 3.517 4.526 . 0 0 "[ . 1 . 2]" 1
59 1 15 LYS HG3 1 16 ALA H . . 4.950 4.556 4.310 4.847 . 0 0 "[ . 1 . 2]" 1
60 1 8 ILE MG 1 16 ALA H . . 5.500 5.311 5.133 5.436 . 0 0 "[ . 1 . 2]" 1
61 1 17 CYS HA 1 18 ARG H . . 2.570 2.306 2.300 2.314 . 0 0 "[ . 1 . 2]" 1
62 1 17 CYS HB3 1 18 ARG H . . 3.420 3.366 3.329 3.420 . 0 0 "[ . 1 . 2]" 1
63 1 10 ALA H 1 10 ALA MB . . 2.580 2.163 2.076 2.282 . 0 0 "[ . 1 . 2]" 1
64 1 10 ALA HA 1 11 CYS H . . 2.520 2.265 2.264 2.266 . 0 0 "[ . 1 . 2]" 1
65 1 10 ALA MB 1 11 CYS H . . 3.650 3.594 3.590 3.599 . 0 0 "[ . 1 . 2]" 1
66 1 9 VAL HA 1 10 ALA H . . 2.580 2.385 2.384 2.386 . 0 0 "[ . 1 . 2]" 1
67 1 9 VAL HB 1 10 ALA H . . 2.890 2.421 2.419 2.423 . 0 0 "[ . 1 . 2]" 1
68 1 9 VAL MG1 1 10 ALA H . . 3.650 3.632 3.611 3.652 0.002 17 0 "[ . 1 . 2]" 1
69 1 24 THR MG 1 25 ILE H . . 3.560 2.583 1.932 3.545 . 0 0 "[ . 1 . 2]" 1
70 1 24 THR HA 1 25 ILE H . . 2.600 2.241 2.146 2.369 . 0 0 "[ . 1 . 2]" 1
71 1 23 LYS HB2 1 24 THR H . . 4.340 2.710 2.367 2.961 . 0 0 "[ . 1 . 2]" 1
72 1 23 LYS HB3 1 24 THR H . . 4.340 3.991 3.790 4.139 . 0 0 "[ . 1 . 2]" 1
73 1 23 LYS HG2 1 24 THR H . . 5.250 4.430 3.772 4.720 . 0 0 "[ . 1 . 2]" 1
74 1 23 LYS HG3 1 24 THR H . . 5.250 3.736 3.318 4.598 . 0 0 "[ . 1 . 2]" 1
75 1 22 CYS H 1 22 CYS HB3 . . 3.860 3.749 3.647 3.837 . 0 0 "[ . 1 . 2]" 1
76 1 15 LYS H 1 16 ALA H . . 4.610 4.486 4.412 4.619 0.009 15 0 "[ . 1 . 2]" 1
77 1 13 GLY H 1 14 GLY H . . 3.180 2.554 2.277 2.662 . 0 0 "[ . 1 . 2]" 1
78 1 6 THR HA 1 7 PHE H . . 3.340 2.299 2.292 2.301 . 0 0 "[ . 1 . 2]" 1
79 1 6 THR MG 1 7 PHE H . . 3.630 3.484 3.462 3.554 . 0 0 "[ . 1 . 2]" 1
80 1 5 GLU HA 1 6 THR H . . 2.560 2.378 2.317 2.493 . 0 0 "[ . 1 . 2]" 1
81 1 5 GLU HG3 1 6 THR H . . 4.480 3.426 3.117 3.682 . 0 0 "[ . 1 . 2]" 1
82 1 5 GLU HG2 1 6 THR H . . 5.500 4.384 4.141 4.623 . 0 0 "[ . 1 . 2]" 1
83 1 5 GLU HB2 1 6 THR H . . 3.300 2.556 2.328 2.692 . 0 0 "[ . 1 . 2]" 1
84 1 4 CYS HB3 1 5 GLU H . . 3.330 2.931 2.750 2.993 . 0 0 "[ . 1 . 2]" 1
85 1 4 CYS HB2 1 5 GLU H . . 4.050 3.937 3.766 3.999 . 0 0 "[ . 1 . 2]" 1
86 1 4 CYS HA 1 5 GLU H . . 2.640 2.227 2.210 2.286 . 0 0 "[ . 1 . 2]" 1
87 1 22 CYS HB3 1 23 LYS H . . 3.360 2.978 2.790 3.207 . 0 0 "[ . 1 . 2]" 1
88 1 22 CYS HA 1 23 LYS H . . 2.720 2.216 2.165 2.267 . 0 0 "[ . 1 . 2]" 1
89 1 21 LYS HA 1 22 CYS H . . 2.870 2.310 2.197 2.441 . 0 0 "[ . 1 . 2]" 1
90 1 21 LYS HB3 1 22 CYS H . . 4.310 3.940 3.718 4.165 . 0 0 "[ . 1 . 2]" 1
91 1 21 LYS HB2 1 22 CYS H . . 4.310 2.698 2.354 3.057 . 0 0 "[ . 1 . 2]" 1
92 1 20 VAL MG1 1 21 LYS H . . 3.430 2.085 1.955 2.267 . 0 0 "[ . 1 . 2]" 1
93 1 19 GLU HA 1 20 VAL H . . 2.400 2.168 2.139 2.191 . 0 0 "[ . 1 . 2]" 1
94 1 19 GLU HG2 1 20 VAL H . . 4.810 4.336 3.744 4.607 . 0 0 "[ . 1 . 2]" 1
95 1 19 GLU HB2 1 20 VAL H . . 5.500 4.401 4.311 4.547 . 0 0 "[ . 1 . 2]" 1
96 1 19 GLU HB3 1 20 VAL H . . 3.830 3.390 3.198 3.721 . 0 0 "[ . 1 . 2]" 1
97 1 24 THR HB 1 25 ILE H . . 4.290 3.844 3.445 4.237 . 0 0 "[ . 1 . 2]" 1
98 1 8 ILE H 1 8 ILE HG13 . . 3.850 3.810 3.755 3.851 0.001 1 0 "[ . 1 . 2]" 1
99 1 8 ILE H 1 8 ILE HG12 . . 3.850 2.336 2.278 2.377 . 0 0 "[ . 1 . 2]" 1
100 1 8 ILE HB 1 9 VAL H . . 4.160 4.170 4.165 4.174 0.014 9 0 "[ . 1 . 2]" 1
101 1 1 ILE MG 1 2 LYS H . . 3.850 3.720 3.579 3.844 . 0 0 "[ . 1 . 2]" 1
102 1 1 ILE MD 1 2 LYS H . . 4.700 2.446 1.924 3.875 . 0 0 "[ . 1 . 2]" 1
103 1 1 ILE HB 1 2 LYS H . . 4.030 4.016 3.987 4.031 0.001 4 0 "[ . 1 . 2]" 1
104 1 1 ILE HA 1 2 LYS H . . 2.750 2.238 2.214 2.273 . 0 0 "[ . 1 . 2]" 1
105 1 21 LYS H 1 21 LYS HD3 . . 5.500 4.903 4.763 5.028 . 0 0 "[ . 1 . 2]" 1
106 1 7 PHE HD1 1 8 ILE H . . 4.360 3.721 3.646 3.856 . 0 0 "[ . 1 . 2]" 1
107 1 16 ALA H 1 17 CYS H . . 4.640 4.379 4.288 4.454 . 0 0 "[ . 1 . 2]" 1
108 1 5 GLU H 1 6 THR H . . 4.450 4.371 4.347 4.392 . 0 0 "[ . 1 . 2]" 1
109 1 23 LYS H 1 24 THR H . . 4.600 4.395 4.343 4.452 . 0 0 "[ . 1 . 2]" 1
110 1 14 GLY H 1 15 LYS H . . 3.150 1.905 1.892 1.951 . 0 0 "[ . 1 . 2]" 1
111 1 10 ALA H 1 11 CYS H . . 4.200 4.083 4.073 4.096 . 0 0 "[ . 1 . 2]" 1
112 1 11 CYS H 1 14 GLY H . . 5.130 4.417 3.707 4.990 . 0 0 "[ . 1 . 2]" 1
113 1 7 PHE H 1 7 PHE HD2 . . 3.810 3.343 3.251 3.454 . 0 0 "[ . 1 . 2]" 1
114 1 7 PHE H 1 7 PHE HD1 . . 4.280 3.653 3.579 3.712 . 0 0 "[ . 1 . 2]" 1
115 1 18 ARG HB3 1 19 GLU H . . 4.290 4.278 4.155 4.304 0.014 4 0 "[ . 1 . 2]" 1
116 1 9 VAL MG1 1 19 GLU H . . 4.970 4.555 4.441 4.637 . 0 0 "[ . 1 . 2]" 1
117 1 20 VAL MG1 1 22 CYS H . . 5.360 4.668 4.399 4.926 . 0 0 "[ . 1 . 2]" 1
118 1 5 GLU H 1 21 LYS HB3 . . 5.410 5.260 5.067 5.410 . 0 0 "[ . 1 . 2]" 1
119 1 5 GLU H 1 21 LYS HB2 . . 5.410 5.145 4.854 5.400 . 0 0 "[ . 1 . 2]" 1
120 1 5 GLU H 1 20 VAL MG1 . . 3.700 3.148 2.829 3.279 . 0 0 "[ . 1 . 2]" 1
121 1 8 ILE MD 1 9 VAL H . . 4.750 3.766 3.694 3.869 . 0 0 "[ . 1 . 2]" 1
122 1 23 LYS H 1 25 ILE MD . . 5.500 5.250 4.398 5.501 0.001 7 0 "[ . 1 . 2]" 1
123 1 8 ILE H 1 9 VAL MG1 . . 3.980 3.782 3.751 3.829 . 0 0 "[ . 1 . 2]" 1
124 1 9 VAL MG2 1 11 CYS H . . 4.240 3.431 3.391 3.464 . 0 0 "[ . 1 . 2]" 1
125 1 10 ALA MB 1 13 GLY H . . 4.870 2.622 2.334 2.910 . 0 0 "[ . 1 . 2]" 1
126 1 16 ALA MB 1 18 ARG H . . 5.500 5.502 5.495 5.511 0.011 17 0 "[ . 1 . 2]" 1
127 1 18 ARG H 1 19 GLU HB2 . . 5.150 5.112 5.075 5.149 . 0 0 "[ . 1 . 2]" 1
128 1 2 LYS HE2 1 3 SER H . . 5.500 5.045 3.998 5.500 0.000 18 0 "[ . 1 . 2]" 1
129 1 2 LYS HE3 1 3 SER H . . 5.500 4.923 4.005 5.500 . 0 0 "[ . 1 . 2]" 1
130 1 11 CYS H 1 17 CYS HB3 . . 4.770 3.807 3.695 3.898 . 0 0 "[ . 1 . 2]" 1
131 1 11 CYS H 1 17 CYS HB2 . . 5.250 2.429 2.326 2.520 . 0 0 "[ . 1 . 2]" 1
132 1 12 ASP H 1 15 LYS HB2 . . 5.080 2.484 2.185 2.769 . 0 0 "[ . 1 . 2]" 1
133 1 9 VAL MG2 1 12 ASP H . . 5.500 5.516 5.510 5.523 0.023 17 0 "[ . 1 . 2]" 1
134 1 12 ASP HA 1 14 GLY H . . 4.470 4.368 4.286 4.495 0.025 17 0 "[ . 1 . 2]" 1
135 1 14 GLY H 1 15 LYS HB2 . . 5.030 3.631 3.517 3.744 . 0 0 "[ . 1 . 2]" 1
136 1 10 ALA MB 1 14 GLY H . . 4.420 2.727 2.232 3.253 . 0 0 "[ . 1 . 2]" 1
137 1 7 PHE HB2 1 8 ILE H . . 3.280 2.420 2.366 2.532 . 0 0 "[ . 1 . 2]" 1
138 1 12 ASP HB3 1 13 GLY H . . 4.380 4.060 3.752 4.253 . 0 0 "[ . 1 . 2]" 1
139 1 2 LYS HD2 1 3 SER H . . 5.500 5.063 4.740 5.290 . 0 0 "[ . 1 . 2]" 1
140 1 2 LYS HD3 1 3 SER H . . 5.500 4.837 4.354 5.482 . 0 0 "[ . 1 . 2]" 1
141 1 3 SER H 1 24 THR HA . . 4.220 3.708 3.540 3.860 . 0 0 "[ . 1 . 2]" 1
142 1 5 GLU H 1 20 VAL HA . . 4.600 4.524 4.195 4.602 0.002 13 0 "[ . 1 . 2]" 1
143 1 2 LYS HA 1 25 ILE H . . 4.810 3.414 2.832 3.807 . 0 0 "[ . 1 . 2]" 1
144 1 13 GLY H 1 15 LYS H . . 4.500 3.614 3.405 3.773 . 0 0 "[ . 1 . 2]" 1
145 1 11 CYS H 1 15 LYS H . . 4.220 3.948 3.542 4.230 0.010 15 0 "[ . 1 . 2]" 1
146 1 3 SER H 1 23 LYS H . . 3.820 3.380 3.175 3.549 . 0 0 "[ . 1 . 2]" 1
147 1 5 GLU H 1 21 LYS H . . 3.480 2.848 2.620 2.948 . 0 0 "[ . 1 . 2]" 1
148 1 12 ASP H 1 13 GLY H . . 4.750 2.469 2.176 2.794 . 0 0 "[ . 1 . 2]" 1
149 1 19 GLU H 1 20 VAL H . . 5.050 4.528 4.403 4.595 . 0 0 "[ . 1 . 2]" 1
150 1 18 ARG H 1 19 GLU H . . 4.300 3.325 3.261 3.586 . 0 0 "[ . 1 . 2]" 1
151 1 17 CYS H 1 18 ARG H . . 5.200 4.483 4.452 4.507 . 0 0 "[ . 1 . 2]" 1
152 1 11 CYS H 1 17 CYS H . . 4.290 4.027 3.783 4.260 . 0 0 "[ . 1 . 2]" 1
153 1 7 PHE HD2 1 21 LYS H . . 5.020 4.786 4.500 4.948 . 0 0 "[ . 1 . 2]" 1
154 1 7 PHE HD1 1 9 VAL HA . . 4.860 4.574 4.524 4.634 . 0 0 "[ . 1 . 2]" 1
155 1 7 PHE HD1 1 8 ILE HA . . 4.830 4.019 3.971 4.089 . 0 0 "[ . 1 . 2]" 1
156 1 7 PHE HD2 1 20 VAL HA . . 5.350 4.801 4.649 4.941 . 0 0 "[ . 1 . 2]" 1
157 1 6 THR HA 1 7 PHE HD2 . . 4.360 3.717 3.661 3.787 . 0 0 "[ . 1 . 2]" 1
158 1 7 PHE HB3 1 7 PHE HD2 . . 2.990 2.346 2.336 2.354 . 0 0 "[ . 1 . 2]" 1
159 1 7 PHE HB2 1 7 PHE HD1 . . 2.930 2.507 2.493 2.527 . 0 0 "[ . 1 . 2]" 1
160 1 7 PHE HD2 1 21 LYS HE2 . . 5.460 3.667 2.000 5.440 . 0 0 "[ . 1 . 2]" 1
161 1 7 PHE HD2 1 21 LYS HE3 . . 5.460 4.179 2.184 5.455 . 0 0 "[ . 1 . 2]" 1
162 1 5 GLU HG3 1 7 PHE HD2 . . 4.370 3.553 3.406 3.757 . 0 0 "[ . 1 . 2]" 1
163 1 7 PHE HD1 1 9 VAL HB . . 4.870 4.481 4.450 4.509 . 0 0 "[ . 1 . 2]" 1
164 1 7 PHE HD1 1 19 GLU HB2 . . 3.610 3.297 3.249 3.335 . 0 0 "[ . 1 . 2]" 1
165 1 7 PHE HD1 1 19 GLU HB3 . . 4.480 4.351 4.268 4.454 . 0 0 "[ . 1 . 2]" 1
166 1 7 PHE HD2 1 21 LYS HD2 . . 5.070 4.167 3.293 4.836 . 0 0 "[ . 1 . 2]" 1
167 1 7 PHE HD2 1 21 LYS HD3 . . 5.070 3.499 2.632 5.040 . 0 0 "[ . 1 . 2]" 1
168 1 6 THR MG 1 7 PHE HD2 . . 5.500 5.503 5.500 5.509 0.009 17 0 "[ . 1 . 2]" 1
169 1 7 PHE HD1 1 9 VAL MG1 . . 3.510 1.886 1.880 1.915 . 0 0 "[ . 1 . 2]" 1
170 1 7 PHE HD1 1 9 VAL MG2 . . 4.040 2.841 2.770 2.903 . 0 0 "[ . 1 . 2]" 1
171 1 7 PHE HB3 1 7 PHE HE2 . . 4.840 4.627 4.622 4.631 . 0 0 "[ . 1 . 2]" 1
172 1 7 PHE HB2 1 7 PHE HE1 . . 4.890 4.710 4.703 4.721 . 0 0 "[ . 1 . 2]" 1
173 1 7 PHE HE1 1 19 GLU HB2 . . 3.040 2.323 2.257 2.388 . 0 0 "[ . 1 . 2]" 1
174 1 7 PHE HE2 1 21 LYS HB2 . . 3.730 3.505 3.385 3.716 . 0 0 "[ . 1 . 2]" 1
175 1 7 PHE HE2 1 21 LYS HB3 . . 3.730 2.111 1.999 2.452 . 0 0 "[ . 1 . 2]" 1
176 1 7 PHE HE1 1 9 VAL HB . . 5.100 4.455 4.365 4.582 . 0 0 "[ . 1 . 2]" 1
177 1 7 PHE HE1 1 19 GLU HB3 . . 4.450 2.794 2.740 2.917 . 0 0 "[ . 1 . 2]" 1
178 1 7 PHE HE2 1 21 LYS HE2 . . 5.340 3.649 2.057 4.933 . 0 0 "[ . 1 . 2]" 1
179 1 7 PHE HE2 1 21 LYS HE3 . . 5.340 3.916 2.010 4.845 . 0 0 "[ . 1 . 2]" 1
180 1 7 PHE HE1 1 9 VAL MG1 . . 3.490 2.238 2.104 2.362 . 0 0 "[ . 1 . 2]" 1
181 1 7 PHE HE1 1 9 VAL MG2 . . 3.900 2.566 2.444 2.740 . 0 0 "[ . 1 . 2]" 1
182 1 1 ILE HA 1 1 ILE MG . . 3.450 3.193 3.184 3.202 . 0 0 "[ . 1 . 2]" 1
183 1 1 ILE HA 1 1 ILE MD . . 4.180 2.464 1.965 3.781 . 0 0 "[ . 1 . 2]" 1
184 1 4 CYS HA 1 20 VAL MG1 . . 4.820 4.209 4.042 4.302 . 0 0 "[ . 1 . 2]" 1
185 1 5 GLU HA 1 5 GLU HG3 . . 4.090 3.757 3.677 3.880 . 0 0 "[ . 1 . 2]" 1
186 1 5 GLU HA 1 5 GLU HG2 . . 3.910 3.718 3.631 3.798 . 0 0 "[ . 1 . 2]" 1
187 1 6 THR HA 1 6 THR MG . . 3.340 3.200 3.187 3.204 . 0 0 "[ . 1 . 2]" 1
188 1 6 THR HA 1 20 VAL MG2 . . 4.420 3.308 3.044 3.443 . 0 0 "[ . 1 . 2]" 1
189 1 5 GLU HA 1 6 THR HB . . 4.520 4.334 4.300 4.361 . 0 0 "[ . 1 . 2]" 1
190 1 6 THR MG 1 18 ARG HG3 . . 4.280 4.281 4.274 4.283 0.003 19 0 "[ . 1 . 2]" 1
191 1 5 GLU HB2 1 6 THR MG . . 4.360 4.168 4.023 4.304 . 0 0 "[ . 1 . 2]" 1
192 1 5 GLU HA 1 6 THR MG . . 4.730 3.978 3.902 4.134 . 0 0 "[ . 1 . 2]" 1
193 1 6 THR MG 1 20 VAL HA . . 4.720 4.477 4.216 4.630 . 0 0 "[ . 1 . 2]" 1
194 1 6 THR MG 1 18 ARG HG2 . . 4.710 4.642 4.408 4.712 0.002 5 0 "[ . 1 . 2]" 1
195 1 6 THR MG 1 18 ARG HB3 . . 3.380 3.381 3.317 3.387 0.007 4 0 "[ . 1 . 2]" 1
196 1 6 THR MG 1 18 ARG HD2 . . 3.510 2.139 1.973 2.598 . 0 0 "[ . 1 . 2]" 1
197 1 6 THR MG 1 8 ILE H . . 5.230 5.222 5.150 5.232 0.002 17 0 "[ . 1 . 2]" 1
198 1 8 ILE HB 1 8 ILE MD . . 3.360 3.221 3.216 3.231 . 0 0 "[ . 1 . 2]" 1
199 1 8 ILE MG 1 16 ALA MB . . 3.030 3.031 3.012 3.034 0.004 17 0 "[ . 1 . 2]" 1
200 1 8 ILE MD 1 16 ALA MB . . 4.170 3.749 3.632 3.851 . 0 0 "[ . 1 . 2]" 1
201 1 8 ILE MD 1 18 ARG HB2 . . 5.270 4.855 4.715 4.967 . 0 0 "[ . 1 . 2]" 1
202 1 8 ILE MD 1 18 ARG HB3 . . 5.500 4.522 4.404 4.623 . 0 0 "[ . 1 . 2]" 1
203 1 8 ILE MD 1 18 ARG HG2 . . 4.200 3.062 2.837 3.254 . 0 0 "[ . 1 . 2]" 1
204 1 8 ILE MD 1 18 ARG HG3 . . 4.280 4.080 3.913 4.230 . 0 0 "[ . 1 . 2]" 1
205 1 8 ILE HA 1 8 ILE MG . . 3.130 2.265 2.193 2.367 . 0 0 "[ . 1 . 2]" 1
206 1 8 ILE HA 1 8 ILE MD . . 3.760 2.074 1.984 2.227 . 0 0 "[ . 1 . 2]" 1
207 1 8 ILE MG 1 16 ALA HA . . 3.480 2.910 2.757 3.054 . 0 0 "[ . 1 . 2]" 1
208 1 7 PHE HA 1 8 ILE MD . . 5.320 3.723 3.587 3.869 . 0 0 "[ . 1 . 2]" 1
209 1 8 ILE MD 1 18 ARG HA . . 5.500 3.049 2.861 3.185 . 0 0 "[ . 1 . 2]" 1
210 1 9 VAL MG2 1 19 GLU HA . . 4.930 4.819 4.740 4.932 0.002 17 0 "[ . 1 . 2]" 1
211 1 5 GLU HG3 1 20 VAL MG1 . . 5.500 5.234 4.917 5.485 . 0 0 "[ . 1 . 2]" 1
212 1 9 VAL MG2 1 17 CYS HB3 . . 3.180 2.215 2.069 2.270 . 0 0 "[ . 1 . 2]" 1
213 1 9 VAL MG2 1 17 CYS HB2 . . 3.560 2.980 2.818 3.065 . 0 0 "[ . 1 . 2]" 1
214 1 7 PHE HB2 1 9 VAL MG2 . . 4.910 4.866 4.792 4.913 0.003 2 0 "[ . 1 . 2]" 1
215 1 7 PHE HB2 1 9 VAL MG1 . . 3.400 3.232 3.181 3.307 . 0 0 "[ . 1 . 2]" 1
216 1 9 VAL HB 1 17 CYS HB3 . . 4.810 4.746 4.601 4.812 0.002 12 0 "[ . 1 . 2]" 1
217 1 9 VAL HB 1 10 ALA MB . . 4.290 4.100 4.064 4.157 . 0 0 "[ . 1 . 2]" 1
218 1 9 VAL MG1 1 19 GLU HB3 . . 4.670 4.635 4.531 4.671 0.001 2 0 "[ . 1 . 2]" 1
219 1 9 VAL MG2 1 19 GLU HB3 . . 4.240 3.953 3.870 4.067 . 0 0 "[ . 1 . 2]" 1
220 1 9 VAL MG2 1 19 GLU HB2 . . 4.140 2.676 2.616 2.784 . 0 0 "[ . 1 . 2]" 1
221 1 9 VAL HA 1 9 VAL MG1 . . 3.040 2.382 2.335 2.395 . 0 0 "[ . 1 . 2]" 1
222 1 9 VAL HA 1 9 VAL MG2 . . 3.380 3.202 3.202 3.203 . 0 0 "[ . 1 . 2]" 1
223 1 10 ALA HA 1 11 CYS HB2 . . 4.350 4.355 4.329 4.367 0.017 4 0 "[ . 1 . 2]" 1
224 1 2 LYS HG3 1 22 CYS HB3 . . 4.510 4.111 3.108 4.487 . 0 0 "[ . 1 . 2]" 1
225 1 10 ALA MB 1 11 CYS HB2 . . 5.360 5.271 5.246 5.282 . 0 0 "[ . 1 . 2]" 1
226 1 11 CYS HB2 1 17 CYS HA . . 4.180 3.895 3.812 3.967 . 0 0 "[ . 1 . 2]" 1
227 1 11 CYS HB3 1 12 ASP HA . . 4.570 4.251 4.140 4.313 . 0 0 "[ . 1 . 2]" 1
228 1 10 ALA MB 1 11 CYS HA . . 4.910 4.427 4.401 4.475 . 0 0 "[ . 1 . 2]" 1
229 1 4 CYS HB3 1 20 VAL MG1 . . 3.010 2.817 2.642 2.870 . 0 0 "[ . 1 . 2]" 1
230 1 4 CYS HB3 1 20 VAL MG2 . . 5.260 5.197 5.041 5.261 0.001 16 0 "[ . 1 . 2]" 1
231 1 4 CYS HB2 1 20 VAL MG1 . . 4.000 3.948 3.606 4.001 0.001 2 0 "[ . 1 . 2]" 1
232 1 9 VAL MG1 1 17 CYS HB2 . . 5.500 5.446 5.353 5.500 0.000 5 0 "[ . 1 . 2]" 1
233 1 9 VAL MG2 1 11 CYS HB2 . . 4.080 3.983 3.867 4.055 . 0 0 "[ . 1 . 2]" 1
234 1 11 CYS HB2 1 17 CYS HB3 . . 3.630 3.527 3.482 3.630 . 0 0 "[ . 1 . 2]" 1
235 1 11 CYS HB2 1 17 CYS HB2 . . 3.540 2.026 1.998 2.113 . 0 0 "[ . 1 . 2]" 1
236 1 15 LYS HA 1 16 ALA MB . . 4.080 3.984 3.934 4.032 . 0 0 "[ . 1 . 2]" 1
237 1 16 ALA MB 1 17 CYS HA . . 5.060 4.053 3.995 4.099 . 0 0 "[ . 1 . 2]" 1
238 1 17 CYS HA 1 18 ARG HB2 . . 4.650 4.295 4.256 4.347 . 0 0 "[ . 1 . 2]" 1
239 1 8 ILE MG 1 17 CYS HA . . 5.500 4.899 4.811 4.995 . 0 0 "[ . 1 . 2]" 1
240 1 9 VAL MG2 1 17 CYS HA . . 5.500 4.674 4.518 4.742 . 0 0 "[ . 1 . 2]" 1
241 1 19 GLU HA 1 19 GLU HG2 . . 3.940 2.637 2.383 2.746 . 0 0 "[ . 1 . 2]" 1
242 1 19 GLU HA 1 19 GLU HG3 . . 3.940 3.202 2.518 3.596 . 0 0 "[ . 1 . 2]" 1
243 1 19 GLU HA 1 20 VAL MG2 . . 3.930 3.573 3.421 3.734 . 0 0 "[ . 1 . 2]" 1
244 1 3 SER HA 1 25 ILE MD . . 3.930 3.137 2.773 3.461 . 0 0 "[ . 1 . 2]" 1
245 1 20 VAL HA 1 20 VAL MG2 . . 3.350 2.389 2.360 2.448 . 0 0 "[ . 1 . 2]" 1
246 1 20 VAL HA 1 20 VAL MG1 . . 3.140 2.236 2.206 2.313 . 0 0 "[ . 1 . 2]" 1
247 1 2 LYS HG2 1 22 CYS HB3 . . 4.510 2.763 2.304 3.153 . 0 0 "[ . 1 . 2]" 1
248 1 2 LYS HD2 1 22 CYS HB3 . . 5.020 3.871 3.307 4.689 . 0 0 "[ . 1 . 2]" 1
249 1 2 LYS HD3 1 22 CYS HB3 . . 5.020 2.783 2.001 4.675 . 0 0 "[ . 1 . 2]" 1
250 1 24 THR HA 1 24 THR MG . . 3.210 2.467 2.050 3.204 . 0 0 "[ . 1 . 2]" 1
251 1 1 ILE HA 1 25 ILE MD . . 5.500 4.854 4.437 5.489 . 0 0 "[ . 1 . 2]" 1
252 1 25 ILE HB 1 25 ILE MD . . 3.590 2.293 2.023 3.229 . 0 0 "[ . 1 . 2]" 1
253 1 1 ILE MG 1 25 ILE HB . . 4.580 3.590 2.308 4.565 . 0 0 "[ . 1 . 2]" 1
254 1 25 ILE HA 1 25 ILE MG . . 3.510 2.276 2.162 2.358 . 0 0 "[ . 1 . 2]" 1
255 1 25 ILE HA 1 25 ILE MD . . 4.370 3.726 2.005 4.176 . 0 0 "[ . 1 . 2]" 1
256 1 24 THR MG 1 25 ILE HA . . 5.440 3.978 3.611 4.398 . 0 0 "[ . 1 . 2]" 1
257 1 3 SER H 1 22 CYS HB3 . . 5.050 4.912 4.329 5.051 0.001 20 0 "[ . 1 . 2]" 1
258 1 15 LYS HA 1 15 LYS HD2 . . 5.370 3.658 1.999 4.720 . 0 0 "[ . 1 . 2]" 1
259 1 15 LYS HA 1 15 LYS HD3 . . 5.370 3.657 2.147 4.485 . 0 0 "[ . 1 . 2]" 1
260 1 15 LYS HA 1 15 LYS HG2 . . 3.920 2.496 2.272 2.801 . 0 0 "[ . 1 . 2]" 1
261 1 15 LYS HA 1 15 LYS HG3 . . 3.920 3.417 3.036 3.737 . 0 0 "[ . 1 . 2]" 1
262 1 18 ARG HB3 1 18 ARG HD2 . . 2.950 2.277 2.171 2.503 . 0 0 "[ . 1 . 2]" 1
263 1 9 VAL HA 1 10 ALA MB . . 4.230 4.028 3.984 4.066 . 0 0 "[ . 1 . 2]" 1
264 1 3 SER HB2 1 25 ILE MG . . 5.210 4.118 1.995 4.722 . 0 0 "[ . 1 . 2]" 1
265 1 3 SER HB3 1 25 ILE MG . . 5.210 4.441 2.039 5.149 . 0 0 "[ . 1 . 2]" 1
266 1 1 ILE MD 1 2 LYS HA . . 5.280 4.629 4.325 5.260 . 0 0 "[ . 1 . 2]" 1
267 1 24 THR HA 1 25 ILE MG . . 5.500 5.219 3.893 5.500 . 0 0 "[ . 1 . 2]" 1
268 1 18 ARG HD2 1 20 VAL MG2 . . 4.890 4.801 4.431 4.891 0.001 16 0 "[ . 1 . 2]" 1
269 1 8 ILE MG 1 18 ARG HD3 . . 4.860 4.488 4.299 4.747 . 0 0 "[ . 1 . 2]" 1
270 1 8 ILE MD 1 18 ARG HD3 . . 4.550 1.999 1.906 2.254 . 0 0 "[ . 1 . 2]" 1
271 1 4 CYS HB3 1 5 GLU HB3 . . 5.500 5.476 5.398 5.502 0.002 3 0 "[ . 1 . 2]" 1
272 1 4 CYS HB3 1 20 VAL HB . . 5.500 5.445 5.174 5.505 0.005 7 0 "[ . 1 . 2]" 1
273 1 7 PHE HB2 1 19 GLU HB2 . . 5.500 5.500 5.443 5.513 0.013 7 0 "[ . 1 . 2]" 1
274 1 6 THR MG 1 8 ILE MD . . 4.050 3.541 3.440 3.697 . 0 0 "[ . 1 . 2]" 1
275 1 6 THR HB 1 20 VAL MG2 . . 4.570 2.326 2.026 2.569 . 0 0 "[ . 1 . 2]" 1
276 1 6 THR HB 1 20 VAL MG1 . . 4.420 3.320 3.022 3.493 . 0 0 "[ . 1 . 2]" 1
277 1 5 GLU HB2 1 6 THR HB . . 5.500 5.404 5.250 5.498 . 0 0 "[ . 1 . 2]" 1
278 1 6 THR HB 1 20 VAL HB . . 5.500 4.973 4.625 5.255 . 0 0 "[ . 1 . 2]" 1
279 1 8 ILE HA 1 17 CYS HB3 . . 4.490 4.189 3.989 4.327 . 0 0 "[ . 1 . 2]" 1
280 1 10 ALA HA 1 17 CYS HB3 . . 5.500 5.226 5.114 5.293 . 0 0 "[ . 1 . 2]" 1
281 1 16 ALA HA 1 17 CYS HB3 . . 5.500 5.059 4.995 5.113 . 0 0 "[ . 1 . 2]" 1
282 1 4 CYS HB2 1 5 GLU HA . . 4.820 4.575 4.471 4.629 . 0 0 "[ . 1 . 2]" 1
283 1 3 SER HA 1 4 CYS HB2 . . 4.650 4.579 4.483 4.644 . 0 0 "[ . 1 . 2]" 1
284 1 10 ALA HA 1 17 CYS HB2 . . 4.870 4.164 4.069 4.238 . 0 0 "[ . 1 . 2]" 1
285 1 16 ALA HA 1 17 CYS HB2 . . 5.260 4.249 4.193 4.287 . 0 0 "[ . 1 . 2]" 1
286 1 21 LYS HA 1 22 CYS HB2 . . 4.660 4.360 4.290 4.571 . 0 0 "[ . 1 . 2]" 1
287 1 6 THR MG 1 18 ARG HE . . 4.400 3.643 1.957 4.334 . 0 0 "[ . 1 . 2]" 1
288 1 8 ILE MD 1 18 ARG HE . . 4.990 3.170 1.911 4.585 . 0 0 "[ . 1 . 2]" 1
289 1 10 ALA HA 1 15 LYS H . . 4.900 3.224 2.517 3.757 . 0 0 "[ . 1 . 2]" 1
290 1 18 ARG HB2 1 18 ARG HE . . 5.500 4.646 3.694 5.234 . 0 0 "[ . 1 . 2]" 1
291 1 18 ARG HB3 1 18 ARG HE . . 5.500 4.063 2.716 4.712 . 0 0 "[ . 1 . 2]" 1
292 1 11 CYS H 1 11 CYS HB2 . . 3.200 2.127 2.112 2.134 . 0 0 "[ . 1 . 2]" 1
293 1 11 CYS HB2 1 13 GLY H . . 5.450 5.056 4.958 5.172 . 0 0 "[ . 1 . 2]" 1
294 1 11 CYS HB3 1 13 GLY H . . 5.500 5.074 4.932 5.169 . 0 0 "[ . 1 . 2]" 1
295 1 17 CYS HB2 1 18 ARG H . . 4.150 4.141 4.124 4.158 0.008 14 0 "[ . 1 . 2]" 1
296 1 12 ASP HB2 1 13 GLY H . . 4.380 4.225 3.859 4.383 0.003 2 0 "[ . 1 . 2]" 1
297 1 4 CYS H 1 4 CYS HB2 . . 3.030 2.777 2.664 2.848 . 0 0 "[ . 1 . 2]" 1
298 1 9 VAL H 1 17 CYS HB3 . . 4.640 2.810 2.608 2.950 . 0 0 "[ . 1 . 2]" 1
299 1 22 CYS HB2 1 23 LYS H . . 4.320 4.104 3.887 4.242 . 0 0 "[ . 1 . 2]" 1
300 1 17 CYS H 1 17 CYS HB3 . . 3.230 3.013 2.963 3.062 . 0 0 "[ . 1 . 2]" 1
301 1 17 CYS H 1 17 CYS HB2 . . 3.580 2.682 2.584 2.810 . 0 0 "[ . 1 . 2]" 1
302 1 22 CYS H 1 22 CYS HB2 . . 3.200 2.607 2.436 2.773 . 0 0 "[ . 1 . 2]" 1
303 1 7 PHE H 1 7 PHE HB3 . . 3.980 3.394 3.363 3.431 . 0 0 "[ . 1 . 2]" 1
304 1 17 CYS HB3 1 19 GLU H . . 4.420 3.367 3.272 3.809 . 0 0 "[ . 1 . 2]" 1
305 1 25 ILE H 1 25 ILE HB . . 3.740 2.798 2.581 3.742 0.002 7 0 "[ . 1 . 2]" 1
306 1 5 GLU H 1 5 GLU HB3 . . 3.320 3.281 3.254 3.322 0.002 17 0 "[ . 1 . 2]" 1
307 1 21 LYS H 1 21 LYS HB2 . . 4.030 3.902 3.810 3.940 . 0 0 "[ . 1 . 2]" 1
308 1 21 LYS H 1 21 LYS HB3 . . 4.030 3.266 3.120 3.316 . 0 0 "[ . 1 . 2]" 1
309 1 20 VAL HB 1 21 LYS H . . 3.990 3.763 3.729 3.948 . 0 0 "[ . 1 . 2]" 1
310 1 18 ARG HB2 1 19 GLU H . . 4.950 4.502 4.487 4.545 . 0 0 "[ . 1 . 2]" 1
311 1 16 ALA MB 1 17 CYS H . . 3.760 3.262 3.171 3.329 . 0 0 "[ . 1 . 2]" 1
312 1 9 VAL MG2 1 10 ALA H . . 3.680 3.477 3.455 3.498 . 0 0 "[ . 1 . 2]" 1
313 1 8 ILE MG 1 17 CYS H . . 4.110 2.645 2.444 2.929 . 0 0 "[ . 1 . 2]" 1
314 1 20 VAL MG2 1 21 LYS H . . 4.560 3.964 3.945 4.033 . 0 0 "[ . 1 . 2]" 1
315 1 4 CYS H 1 4 CYS HB3 . . 3.910 3.853 3.787 3.896 . 0 0 "[ . 1 . 2]" 1
316 1 3 SER H 1 3 SER HB2 . . 3.460 3.075 2.607 3.441 . 0 0 "[ . 1 . 2]" 1
317 1 3 SER H 1 3 SER HB3 . . 3.460 2.505 2.325 3.248 . 0 0 "[ . 1 . 2]" 1
318 1 6 THR H 1 6 THR HB . . 3.070 2.909 2.840 2.998 . 0 0 "[ . 1 . 2]" 1
319 1 6 THR HB 1 7 PHE H . . 4.070 3.966 3.962 3.976 . 0 0 "[ . 1 . 2]" 1
320 1 7 PHE HE2 1 21 LYS H . . 4.870 4.170 3.831 4.520 . 0 0 "[ . 1 . 2]" 1
321 1 6 THR H 1 7 PHE H . . 5.140 4.522 4.492 4.545 . 0 0 "[ . 1 . 2]" 1
322 1 19 GLU HG3 1 20 VAL H . . 4.810 4.751 4.529 4.814 0.004 14 0 "[ . 1 . 2]" 1
323 1 17 CYS HB3 1 19 GLU HB2 . . 4.430 4.092 4.010 4.307 . 0 0 "[ . 1 . 2]" 1
324 1 11 CYS HB2 1 15 LYS HB2 . . 4.380 3.953 3.842 4.079 . 0 0 "[ . 1 . 2]" 1
325 1 11 CYS HB2 1 15 LYS HB3 . . 5.230 4.703 4.479 4.959 . 0 0 "[ . 1 . 2]" 1
326 1 9 VAL HB 1 17 CYS HB2 . . 5.340 5.262 5.114 5.341 0.001 15 0 "[ . 1 . 2]" 1
327 1 5 GLU HG3 1 7 PHE HB3 . . 4.600 4.307 4.192 4.526 . 0 0 "[ . 1 . 2]" 1
328 1 23 LYS HA 1 24 THR H . . 2.650 2.315 2.226 2.461 . 0 0 "[ . 1 . 2]" 1
329 1 1 ILE HA 1 2 LYS QB . . 4.070 3.964 3.901 4.058 . 0 0 "[ . 1 . 2]" 1
330 1 1 ILE MG 1 3 SER QB . . 4.720 4.618 4.171 4.720 . 0 0 "[ . 1 . 2]" 1
331 1 1 ILE QG 1 2 LYS H . . 4.000 2.332 2.126 2.447 . 0 0 "[ . 1 . 2]" 1
332 1 2 LYS H 1 2 LYS QB . . 2.690 2.435 2.270 2.588 . 0 0 "[ . 1 . 2]" 1
333 1 2 LYS HA 1 2 LYS QG . . 3.250 2.249 2.148 2.412 . 0 0 "[ . 1 . 2]" 1
334 1 2 LYS QB 1 22 CYS HB3 . . 4.130 4.084 3.946 4.129 . 0 0 "[ . 1 . 2]" 1
335 1 2 LYS QG 1 3 SER H . . 3.180 2.355 1.993 2.802 . 0 0 "[ . 1 . 2]" 1
336 1 2 LYS QG 1 22 CYS HB3 . . 3.780 2.722 2.246 3.082 . 0 0 "[ . 1 . 2]" 1
337 1 2 LYS QG 1 23 LYS H . . 4.630 2.894 2.688 3.133 . 0 0 "[ . 1 . 2]" 1
338 1 2 LYS QG 1 24 THR HA . . 4.220 2.450 1.991 3.247 . 0 0 "[ . 1 . 2]" 1
339 1 2 LYS QG 1 25 ILE H . . 4.530 3.942 3.329 4.527 . 0 0 "[ . 1 . 2]" 1
340 1 2 LYS QD 1 22 CYS HB3 . . 4.340 2.591 1.986 3.592 . 0 0 "[ . 1 . 2]" 1
341 1 3 SER H 1 3 SER QB . . 3.010 2.384 2.259 2.971 . 0 0 "[ . 1 . 2]" 1
342 1 3 SER H 1 25 ILE QG . . 4.180 2.885 2.254 3.742 . 0 0 "[ . 1 . 2]" 1
343 1 3 SER QB 1 23 LYS H . . 4.210 3.783 3.545 3.917 . 0 0 "[ . 1 . 2]" 1
344 1 3 SER QB 1 23 LYS QB . . 4.650 4.628 4.340 4.651 0.001 12 0 "[ . 1 . 2]" 1
345 1 3 SER QB 1 23 LYS QG . . 4.490 2.623 2.277 2.718 . 0 0 "[ . 1 . 2]" 1
346 1 3 SER QB 1 25 ILE HB . . 5.340 4.646 3.918 5.338 . 0 0 "[ . 1 . 2]" 1
347 1 3 SER QB 1 25 ILE MG . . 4.390 3.783 1.901 4.315 . 0 0 "[ . 1 . 2]" 1
348 1 3 SER QB 1 25 ILE QG . . 3.870 2.596 2.121 3.679 . 0 0 "[ . 1 . 2]" 1
349 1 3 SER QB 1 25 ILE MD . . 3.610 1.959 1.861 2.259 . 0 0 "[ . 1 . 2]" 1
350 1 7 PHE HD2 1 21 LYS QB . . 4.700 4.055 3.879 4.338 . 0 0 "[ . 1 . 2]" 1
351 1 7 PHE HD2 1 21 LYS QG . . 3.510 2.719 2.499 2.895 . 0 0 "[ . 1 . 2]" 1
352 1 7 PHE HD2 1 21 LYS QD . . 4.280 3.212 2.546 4.131 . 0 0 "[ . 1 . 2]" 1
353 1 7 PHE HD2 1 21 LYS QE . . 4.700 3.243 1.992 4.691 . 0 0 "[ . 1 . 2]" 1
354 1 7 PHE HE2 1 21 LYS QB . . 3.120 2.094 1.986 2.419 . 0 0 "[ . 1 . 2]" 1
355 1 7 PHE HE2 1 21 LYS QG . . 3.740 2.277 1.989 2.481 . 0 0 "[ . 1 . 2]" 1
356 1 7 PHE HE2 1 21 LYS QD . . 4.400 2.395 1.999 3.721 . 0 0 "[ . 1 . 2]" 1
357 1 7 PHE HE2 1 21 LYS QE . . 4.530 3.191 1.960 4.153 . 0 0 "[ . 1 . 2]" 1
358 1 7 PHE HE1 1 19 GLU QG . . 4.280 3.410 3.076 3.909 . 0 0 "[ . 1 . 2]" 1
359 1 8 ILE H 1 8 ILE QG . . 3.180 2.316 2.260 2.356 . 0 0 "[ . 1 . 2]" 1
360 1 8 ILE HA 1 8 ILE QG . . 3.710 3.036 3.011 3.055 . 0 0 "[ . 1 . 2]" 1
361 1 8 ILE QG 1 8 ILE MG . . 3.250 2.273 2.208 2.338 . 0 0 "[ . 1 . 2]" 1
362 1 8 ILE QG 1 18 ARG HD3 . . 4.880 3.953 3.792 4.201 . 0 0 "[ . 1 . 2]" 1
363 1 9 VAL MG1 1 19 GLU QG . . 5.340 4.477 4.116 4.900 . 0 0 "[ . 1 . 2]" 1
364 1 9 VAL MG2 1 19 GLU QG . . 4.420 3.006 2.777 3.411 . 0 0 "[ . 1 . 2]" 1
365 1 10 ALA MB 1 13 GLY QA . . 3.590 2.521 2.182 2.733 . 0 0 "[ . 1 . 2]" 1
366 1 10 ALA MB 1 14 GLY QA . . 4.720 2.506 1.937 3.373 . 0 0 "[ . 1 . 2]" 1
367 1 11 CYS HB2 1 12 ASP QB . . 4.940 4.206 4.092 4.376 . 0 0 "[ . 1 . 2]" 1
368 1 11 CYS HB3 1 12 ASP QB . . 5.170 4.013 3.767 4.379 . 0 0 "[ . 1 . 2]" 1
369 1 12 ASP H 1 12 ASP QB . . 2.970 2.366 2.261 2.487 . 0 0 "[ . 1 . 2]" 1
370 1 12 ASP H 1 13 GLY QA . . 4.690 4.279 4.113 4.479 . 0 0 "[ . 1 . 2]" 1
371 1 12 ASP QB 1 13 GLY H . . 3.820 3.670 3.524 3.781 . 0 0 "[ . 1 . 2]" 1
372 1 12 ASP QB 1 15 LYS HB2 . . 4.380 2.082 1.918 2.377 . 0 0 "[ . 1 . 2]" 1
373 1 13 GLY H 1 13 GLY QA . . 2.510 2.249 2.228 2.283 . 0 0 "[ . 1 . 2]" 1
374 1 13 GLY QA 1 15 LYS H . . 4.810 4.246 4.143 4.418 . 0 0 "[ . 1 . 2]" 1
375 1 14 GLY QA 1 15 LYS HB2 . . 5.340 4.826 4.769 4.914 . 0 0 "[ . 1 . 2]" 1
376 1 14 GLY QA 1 15 LYS QG . . 5.180 4.125 3.824 4.451 . 0 0 "[ . 1 . 2]" 1
377 1 15 LYS H 1 15 LYS QG . . 3.350 2.881 2.349 3.189 . 0 0 "[ . 1 . 2]" 1
378 1 15 LYS H 1 15 LYS QE . . 5.340 5.105 4.475 5.341 0.001 20 0 "[ . 1 . 2]" 1
379 1 15 LYS HA 1 15 LYS QD . . 4.660 3.073 1.987 4.062 . 0 0 "[ . 1 . 2]" 1
380 1 15 LYS QG 1 16 ALA H . . 4.250 3.765 3.406 4.006 . 0 0 "[ . 1 . 2]" 1
381 1 17 CYS HB3 1 19 GLU QG . . 5.340 3.684 3.576 4.103 . 0 0 "[ . 1 . 2]" 1
382 1 19 GLU HA 1 19 GLU QG . . 3.450 2.500 2.244 2.664 . 0 0 "[ . 1 . 2]" 1
383 1 19 GLU QG 1 20 VAL H . . 4.180 4.006 3.598 4.189 0.009 7 0 "[ . 1 . 2]" 1
384 1 21 LYS H 1 21 LYS QB . . 3.360 3.109 2.986 3.151 . 0 0 "[ . 1 . 2]" 1
385 1 21 LYS H 1 21 LYS QG . . 3.880 2.495 2.358 2.572 . 0 0 "[ . 1 . 2]" 1
386 1 21 LYS QB 1 22 CYS H . . 3.600 2.653 2.330 2.984 . 0 0 "[ . 1 . 2]" 1
387 1 21 LYS QE 1 21 LYS QG . . 3.290 2.186 2.049 2.492 . 0 0 "[ . 1 . 2]" 1
388 1 21 LYS QG 1 22 CYS H . . 4.260 3.724 3.544 3.934 . 0 0 "[ . 1 . 2]" 1
389 1 23 LYS H 1 23 LYS QB . . 3.060 3.039 2.985 3.061 0.001 20 0 "[ . 1 . 2]" 1
390 1 23 LYS H 1 23 LYS QG . . 3.880 2.473 2.278 2.677 . 0 0 "[ . 1 . 2]" 1
391 1 23 LYS HA 1 23 LYS QG . . 3.740 3.344 3.330 3.421 . 0 0 "[ . 1 . 2]" 1
392 1 23 LYS QB 1 24 THR H . . 3.500 2.667 2.344 2.899 . 0 0 "[ . 1 . 2]" 1
393 1 23 LYS QG 1 24 THR H . . 4.420 3.502 3.205 3.778 . 0 0 "[ . 1 . 2]" 1
394 1 23 LYS QG 1 24 THR HB . . 5.340 5.270 4.835 5.341 0.001 20 0 "[ . 1 . 2]" 1
395 1 25 ILE H 1 25 ILE QG . . 3.440 2.576 2.036 2.974 . 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 10
_Distance_constraint_stats_list.Viol_count 15
_Distance_constraint_stats_list.Viol_total 0.206
_Distance_constraint_stats_list.Viol_max 0.001
_Distance_constraint_stats_list.Viol_rms 0.0002
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0007
_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 3 SER 0.007 0.001 20 0 "[ . 1 . 2]"
1 5 GLU 0.001 0.001 13 0 "[ . 1 . 2]"
1 7 PHE 0.002 0.001 17 0 "[ . 1 . 2]"
1 19 GLU 0.002 0.001 17 0 "[ . 1 . 2]"
1 21 LYS 0.001 0.001 13 0 "[ . 1 . 2]"
1 23 LYS 0.007 0.001 20 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 3 SER H 1 23 LYS O . . 2.200 2.200 2.198 2.201 0.001 20 0 "[ . 1 . 2]" 2
2 1 3 SER N 1 23 LYS O . . 3.200 3.121 3.066 3.179 . 0 0 "[ . 1 . 2]" 2
3 1 5 GLU H 1 21 LYS O . . 2.200 2.123 1.883 2.201 0.001 15 0 "[ . 1 . 2]" 2
4 1 5 GLU N 1 21 LYS O . . 3.200 3.030 2.828 3.143 . 0 0 "[ . 1 . 2]" 2
5 1 7 PHE H 1 19 GLU O . . 2.200 2.103 1.976 2.201 0.001 17 0 "[ . 1 . 2]" 2
6 1 7 PHE N 1 19 GLU O . . 3.200 3.023 2.909 3.129 . 0 0 "[ . 1 . 2]" 2
7 1 3 SER O 1 23 LYS H . . 2.200 1.920 1.803 2.006 . 0 0 "[ . 1 . 2]" 2
8 1 3 SER O 1 23 LYS N . . 3.200 2.875 2.753 2.957 . 0 0 "[ . 1 . 2]" 2
9 1 5 GLU O 1 21 LYS H . . 2.200 2.023 1.806 2.201 0.001 13 0 "[ . 1 . 2]" 2
10 1 5 GLU O 1 21 LYS N . . 3.200 2.919 2.754 3.076 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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