NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
563541 |
2m4x   |
19026 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m4x
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 324
_Distance_constraint_stats_list.Viol_count 337
_Distance_constraint_stats_list.Viol_total 216.199
_Distance_constraint_stats_list.Viol_max 0.154
_Distance_constraint_stats_list.Viol_rms 0.0103
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0017
_Distance_constraint_stats_list.Viol_average_violations_only 0.0321
_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 2 CYS 1.181 0.063 3 0 "[ . 1 . 2]"
1 3 LEU 0.093 0.031 15 0 "[ . 1 . 2]"
1 4 GLU 0.022 0.015 13 0 "[ . 1 . 2]"
1 5 ILE 0.088 0.042 8 0 "[ . 1 . 2]"
1 6 PHE 1.513 0.084 1 0 "[ . 1 . 2]"
1 7 LYS 0.074 0.031 15 0 "[ . 1 . 2]"
1 8 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 CYS 1.921 0.086 13 0 "[ . 1 . 2]"
1 10 ASN 0.076 0.025 19 0 "[ . 1 . 2]"
1 11 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 SER 0.156 0.042 3 0 "[ . 1 . 2]"
1 13 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 ASP 0.005 0.005 10 0 "[ . 1 . 2]"
1 15 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 CYS 1.854 0.106 14 0 "[ . 1 . 2]"
1 17 CYS 0.747 0.063 3 0 "[ . 1 . 2]"
1 18 LYS 0.423 0.038 16 0 "[ . 1 . 2]"
1 20 SER 0.012 0.011 16 0 "[ . 1 . 2]"
1 21 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 LEU 0.395 0.054 16 0 "[ . 1 . 2]"
1 23 VAL 1.823 0.106 14 0 "[ . 1 . 2]"
1 24 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 ARG 2.110 0.154 8 0 "[ . 1 . 2]"
1 28 THR 0.034 0.020 19 0 "[ . 1 . 2]"
1 29 ARG 1.028 0.040 1 0 "[ . 1 . 2]"
1 30 TRP 1.983 0.086 13 0 "[ . 1 . 2]"
1 31 CYS 0.284 0.054 16 0 "[ . 1 . 2]"
1 32 LYS 2.241 0.106 18 0 "[ . 1 . 2]"
1 33 TYR 1.082 0.106 18 0 "[ . 1 . 2]"
1 34 GLN 0.047 0.019 17 0 "[ . 1 . 2]"
1 35 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 3 LEU H 1 17 CYS H . . 4.820 4.732 4.679 4.784 . 0 0 "[ . 1 . 2]" 1
2 1 2 CYS HB2 1 3 LEU H . . 2.900 2.738 2.664 2.813 . 0 0 "[ . 1 . 2]" 1
3 1 6 PHE H 1 6 PHE HB2 . . 3.580 3.560 3.530 3.571 . 0 0 "[ . 1 . 2]" 1
4 1 6 PHE H 1 7 LYS H . . 4.850 2.717 2.702 2.737 . 0 0 "[ . 1 . 2]" 1
5 1 29 ARG H 1 30 TRP H . . 3.610 2.660 2.659 2.662 . 0 0 "[ . 1 . 2]" 1
6 1 4 GLU HA 1 5 ILE H . . 3.450 3.430 3.428 3.431 . 0 0 "[ . 1 . 2]" 1
7 1 7 LYS H 1 31 CYS HB2 . . 3.720 2.889 2.794 3.002 . 0 0 "[ . 1 . 2]" 1
8 1 7 LYS H 1 7 LYS HB3 . . 4.100 3.687 3.683 3.690 . 0 0 "[ . 1 . 2]" 1
9 1 5 ILE H 1 5 ILE HB . . 2.880 2.678 2.657 2.692 . 0 0 "[ . 1 . 2]" 1
10 1 3 LEU HB2 1 7 LYS H . . 4.360 4.350 4.318 4.391 0.031 15 0 "[ . 1 . 2]" 1
11 1 28 THR H 1 30 TRP HE1 . . 5.500 5.363 5.196 5.456 . 0 0 "[ . 1 . 2]" 1
12 1 5 ILE MD 1 6 PHE HE2 . . 3.880 3.698 3.685 3.715 . 0 0 "[ . 1 . 2]" 1
13 1 22 LEU H 1 22 LEU HG . . 3.570 2.984 2.621 3.335 . 0 0 "[ . 1 . 2]" 1
14 1 30 TRP HA 1 31 CYS H . . 3.100 2.230 2.218 2.243 . 0 0 "[ . 1 . 2]" 1
15 1 9 CYS H 1 30 TRP HA . . 3.560 3.554 3.523 3.577 0.017 11 0 "[ . 1 . 2]" 1
16 1 31 CYS HA 1 32 LYS H . . 3.170 2.158 2.152 2.178 . 0 0 "[ . 1 . 2]" 1
17 1 16 CYS HA 1 17 CYS H . . 3.380 2.271 2.260 2.276 . 0 0 "[ . 1 . 2]" 1
18 1 22 LEU HA 1 23 VAL H . . 2.820 2.275 2.268 2.277 . 0 0 "[ . 1 . 2]" 1
19 1 2 CYS HA 1 3 LEU H . . 3.160 2.289 2.263 2.314 . 0 0 "[ . 1 . 2]" 1
20 1 10 ASN HA 1 11 PRO HD2 . . 3.310 2.342 2.313 2.347 . 0 0 "[ . 1 . 2]" 1
21 1 10 ASN HA 1 11 PRO HD3 . . 3.310 2.279 2.271 2.281 . 0 0 "[ . 1 . 2]" 1
22 1 23 VAL HA 1 24 CYS H . . 2.810 2.257 2.231 2.274 . 0 0 "[ . 1 . 2]" 1
23 1 3 LEU HA 1 4 GLU H . . 2.640 2.229 2.225 2.236 . 0 0 "[ . 1 . 2]" 1
24 1 7 LYS HA 1 8 ALA H . . 2.670 2.161 2.153 2.205 . 0 0 "[ . 1 . 2]" 1
25 1 14 ASP HA 1 15 GLN H . . 3.560 3.418 3.417 3.419 . 0 0 "[ . 1 . 2]" 1
26 1 11 PRO HA 1 12 SER HA . . 5.050 4.710 4.640 4.830 . 0 0 "[ . 1 . 2]" 1
27 1 16 CYS HB2 1 23 VAL HA . . 3.640 3.634 3.465 3.678 0.038 15 0 "[ . 1 . 2]" 1
28 1 3 LEU HA 1 7 LYS HB2 . . 3.480 2.495 2.468 2.538 . 0 0 "[ . 1 . 2]" 1
29 1 3 LEU HA 1 7 LYS HB3 . . 3.030 1.964 1.956 1.974 . 0 0 "[ . 1 . 2]" 1
30 1 4 GLU HA 1 4 GLU HG2 . . 3.640 2.489 2.276 2.731 . 0 0 "[ . 1 . 2]" 1
31 1 20 SER HB3 1 22 LEU HG . . 3.760 2.656 2.003 3.771 0.011 16 0 "[ . 1 . 2]" 1
32 1 23 VAL MG2 1 34 GLN HA . . 5.500 3.730 3.242 4.646 . 0 0 "[ . 1 . 2]" 1
33 1 6 PHE H 1 6 PHE HA . . 2.800 2.276 2.274 2.278 . 0 0 "[ . 1 . 2]" 1
34 1 2 CYS HB3 1 3 LEU H . . 3.830 3.777 3.729 3.841 0.011 8 0 "[ . 1 . 2]" 1
35 1 12 SER H 1 12 SER HB3 . . 3.330 3.013 2.586 3.335 0.005 3 0 "[ . 1 . 2]" 1
36 1 29 ARG H 1 29 ARG HA . . 2.940 2.797 2.796 2.798 . 0 0 "[ . 1 . 2]" 1
37 1 12 SER H 1 12 SER HB2 . . 3.330 2.528 2.176 3.372 0.042 3 0 "[ . 1 . 2]" 1
38 1 10 ASN HD21 1 12 SER HB3 . . 5.500 3.683 1.956 4.652 . 0 0 "[ . 1 . 2]" 1
39 1 10 ASN HD22 1 12 SER HB3 . . 5.500 4.566 2.581 5.525 0.025 19 0 "[ . 1 . 2]" 1
40 1 29 ARG HA 1 30 TRP H . . 3.480 3.423 3.423 3.424 . 0 0 "[ . 1 . 2]" 1
41 1 6 PHE HA 1 6 PHE HD1 . . 2.980 2.459 2.423 2.483 . 0 0 "[ . 1 . 2]" 1
42 1 5 ILE HA 1 6 PHE HA . . 4.420 4.394 4.393 4.396 . 0 0 "[ . 1 . 2]" 1
43 1 26 ARG HA 1 26 ARG HB2 . . 2.870 2.785 2.372 3.024 0.154 8 0 "[ . 1 . 2]" 1
44 1 20 SER HB2 1 22 LEU HG . . 3.760 3.493 2.061 3.761 0.001 12 0 "[ . 1 . 2]" 1
45 1 24 CYS H 1 24 CYS HB2 . . 3.970 3.924 3.870 3.936 . 0 0 "[ . 1 . 2]" 1
46 1 17 CYS H 1 17 CYS HB3 . . 3.730 2.989 2.925 3.054 . 0 0 "[ . 1 . 2]" 1
47 1 16 CYS H 1 16 CYS HB2 . . 3.050 2.157 2.119 2.177 . 0 0 "[ . 1 . 2]" 1
48 1 17 CYS H 1 17 CYS HB2 . . 3.730 2.163 2.126 2.202 . 0 0 "[ . 1 . 2]" 1
49 1 16 CYS H 1 16 CYS HB3 . . 3.670 2.984 2.952 3.054 . 0 0 "[ . 1 . 2]" 1
50 1 24 CYS H 1 24 CYS HB3 . . 3.970 3.184 3.132 3.239 . 0 0 "[ . 1 . 2]" 1
51 1 5 ILE HA 1 6 PHE H . . 2.660 2.210 2.204 2.217 . 0 0 "[ . 1 . 2]" 1
52 1 6 PHE H 1 31 CYS HB2 . . 4.260 3.828 3.747 3.930 . 0 0 "[ . 1 . 2]" 1
53 1 31 CYS H 1 31 CYS HB2 . . 2.970 2.175 2.145 2.201 . 0 0 "[ . 1 . 2]" 1
54 1 30 TRP HB2 1 31 CYS H . . 3.250 2.918 2.874 2.963 . 0 0 "[ . 1 . 2]" 1
55 1 31 CYS H 1 31 CYS HB3 . . 3.790 3.486 3.462 3.505 . 0 0 "[ . 1 . 2]" 1
56 1 33 TYR H 1 33 TYR HB2 . . 3.630 3.575 3.563 3.579 . 0 0 "[ . 1 . 2]" 1
57 1 33 TYR H 1 33 TYR HB3 . . 3.110 2.767 2.746 2.813 . 0 0 "[ . 1 . 2]" 1
58 1 30 TRP HB3 1 30 TRP HE3 . . 3.060 2.547 2.521 2.588 . 0 0 "[ . 1 . 2]" 1
59 1 6 PHE HB2 1 6 PHE HD2 . . 2.920 2.289 2.285 2.292 . 0 0 "[ . 1 . 2]" 1
60 1 6 PHE HB3 1 6 PHE HD1 . . 3.200 2.667 2.651 2.691 . 0 0 "[ . 1 . 2]" 1
61 1 30 TRP HA 1 30 TRP HB3 . . 2.830 2.436 2.413 2.452 . 0 0 "[ . 1 . 2]" 1
62 1 30 TRP HA 1 30 TRP HB2 . . 2.880 2.472 2.455 2.496 . 0 0 "[ . 1 . 2]" 1
63 1 6 PHE HA 1 6 PHE HB3 . . 2.900 2.449 2.443 2.461 . 0 0 "[ . 1 . 2]" 1
64 1 6 PHE HA 1 30 TRP HB2 . . 3.370 2.079 1.984 2.169 . 0 0 "[ . 1 . 2]" 1
65 1 28 THR HA 1 28 THR HB . . 3.010 2.645 2.622 2.680 . 0 0 "[ . 1 . 2]" 1
66 1 5 ILE HA 1 31 CYS HB3 . . 3.690 3.364 3.282 3.426 . 0 0 "[ . 1 . 2]" 1
67 1 5 ILE HA 1 5 ILE HB . . 2.940 2.501 2.495 2.513 . 0 0 "[ . 1 . 2]" 1
68 1 5 ILE HA 1 5 ILE HG13 . . 2.980 2.493 2.444 2.532 . 0 0 "[ . 1 . 2]" 1
69 1 5 ILE HA 1 5 ILE HG12 . . 3.810 3.677 3.656 3.688 . 0 0 "[ . 1 . 2]" 1
70 1 23 VAL HB 1 24 CYS H . . 4.190 3.029 2.721 3.944 . 0 0 "[ . 1 . 2]" 1
71 1 34 GLN H 1 34 GLN HB3 . . 3.630 3.325 2.546 3.620 . 0 0 "[ . 1 . 2]" 1
72 1 4 GLU H 1 4 GLU HG3 . . 4.120 2.891 2.792 3.652 . 0 0 "[ . 1 . 2]" 1
73 1 4 GLU H 1 4 GLU HG2 . . 4.120 3.885 3.075 4.110 . 0 0 "[ . 1 . 2]" 1
74 1 7 LYS H 1 7 LYS HB2 . . 2.920 2.554 2.536 2.570 . 0 0 "[ . 1 . 2]" 1
75 1 7 LYS HB3 1 8 ALA H . . 3.550 3.233 3.010 3.280 . 0 0 "[ . 1 . 2]" 1
76 1 4 GLU H 1 7 LYS HB3 . . 3.450 3.421 3.405 3.441 . 0 0 "[ . 1 . 2]" 1
77 1 4 GLU HA 1 4 GLU HG3 . . 3.640 2.955 2.663 3.655 0.015 13 0 "[ . 1 . 2]" 1
78 1 26 ARG HA 1 26 ARG HD2 . . 5.500 4.309 2.325 5.524 0.024 14 0 "[ . 1 . 2]" 1
79 1 26 ARG HA 1 26 ARG HD3 . . 5.500 4.373 2.459 5.461 . 0 0 "[ . 1 . 2]" 1
80 1 26 ARG HA 1 26 ARG HB3 . . 2.870 2.425 2.352 2.561 . 0 0 "[ . 1 . 2]" 1
81 1 29 ARG HA 1 29 ARG HB3 . . 3.010 2.649 2.643 2.654 . 0 0 "[ . 1 . 2]" 1
82 1 7 LYS HB2 1 31 CYS HB3 . . 5.130 4.913 4.847 4.961 . 0 0 "[ . 1 . 2]" 1
83 1 29 ARG HB3 1 30 TRP HB3 . . 5.430 4.612 4.585 4.638 . 0 0 "[ . 1 . 2]" 1
84 1 3 LEU HG 1 7 LYS HB2 . . 4.740 4.572 4.532 4.629 . 0 0 "[ . 1 . 2]" 1
85 1 32 LYS H 1 32 LYS HG2 . . 4.690 3.878 3.428 4.543 . 0 0 "[ . 1 . 2]" 1
86 1 32 LYS H 1 32 LYS HG3 . . 4.690 4.009 3.223 4.472 . 0 0 "[ . 1 . 2]" 1
87 1 34 GLN H 1 34 GLN HB2 . . 3.630 2.623 2.205 3.649 0.019 17 0 "[ . 1 . 2]" 1
88 1 3 LEU H 1 3 LEU HB3 . . 3.370 2.740 2.734 2.746 . 0 0 "[ . 1 . 2]" 1
89 1 22 LEU HB2 1 23 VAL H . . 4.440 3.819 3.626 3.885 . 0 0 "[ . 1 . 2]" 1
90 1 3 LEU H 1 3 LEU HB2 . . 3.640 3.565 3.564 3.567 . 0 0 "[ . 1 . 2]" 1
91 1 8 ALA MB 1 9 CYS H . . 3.400 2.887 2.790 3.008 . 0 0 "[ . 1 . 2]" 1
92 1 8 ALA H 1 8 ALA MB . . 2.980 2.177 2.076 2.235 . 0 0 "[ . 1 . 2]" 1
93 1 3 LEU HB2 1 4 GLU H . . 3.960 3.950 3.938 3.966 0.006 19 0 "[ . 1 . 2]" 1
94 1 29 ARG H 1 29 ARG HG3 . . 3.720 2.769 2.742 2.799 . 0 0 "[ . 1 . 2]" 1
95 1 3 LEU HG 1 4 GLU H . . 5.060 4.853 4.842 4.862 . 0 0 "[ . 1 . 2]" 1
96 1 26 ARG H 1 26 ARG HG2 . . 4.090 2.797 1.914 4.110 0.020 10 0 "[ . 1 . 2]" 1
97 1 26 ARG H 1 26 ARG HG3 . . 4.090 3.097 2.122 3.778 . 0 0 "[ . 1 . 2]" 1
98 1 22 LEU H 1 22 LEU HB2 . . 3.150 2.694 2.489 2.902 . 0 0 "[ . 1 . 2]" 1
99 1 3 LEU HA 1 3 LEU HG . . 3.720 3.601 3.599 3.604 . 0 0 "[ . 1 . 2]" 1
100 1 29 ARG HA 1 29 ARG HG3 . . 3.260 2.848 2.837 2.913 . 0 0 "[ . 1 . 2]" 1
101 1 29 ARG HA 1 29 ARG HG2 . . 2.860 2.377 2.320 2.392 . 0 0 "[ . 1 . 2]" 1
102 1 22 LEU HB2 1 31 CYS HB2 . . 4.440 4.180 3.913 4.444 0.004 14 0 "[ . 1 . 2]" 1
103 1 16 CYS HB3 1 22 LEU HB2 . . 3.130 3.067 2.908 3.141 0.011 16 0 "[ . 1 . 2]" 1
104 1 22 LEU HB2 1 31 CYS HB3 . . 3.700 2.717 2.520 3.000 . 0 0 "[ . 1 . 2]" 1
105 1 3 LEU HB2 1 7 LYS HB2 . . 2.750 2.085 2.054 2.126 . 0 0 "[ . 1 . 2]" 1
106 1 29 ARG HB3 1 29 ARG HG2 . . 2.630 2.473 2.465 2.510 . 0 0 "[ . 1 . 2]" 1
107 1 3 LEU HB2 1 3 LEU MD2 . . 3.610 2.807 2.797 2.814 . 0 0 "[ . 1 . 2]" 1
108 1 23 VAL MG1 1 24 CYS H . . 4.460 3.246 1.936 3.770 . 0 0 "[ . 1 . 2]" 1
109 1 3 LEU H 1 3 LEU MD1 . . 5.410 3.584 3.567 3.607 . 0 0 "[ . 1 . 2]" 1
110 1 22 LEU HB3 1 23 VAL H . . 3.280 2.751 2.739 2.809 . 0 0 "[ . 1 . 2]" 1
111 1 23 VAL H 1 23 VAL MG2 . . 4.400 2.302 2.018 2.892 . 0 0 "[ . 1 . 2]" 1
112 1 5 ILE HG13 1 6 PHE H . . 3.490 2.031 1.983 2.069 . 0 0 "[ . 1 . 2]" 1
113 1 5 ILE H 1 5 ILE MG . . 2.920 2.123 2.035 2.167 . 0 0 "[ . 1 . 2]" 1
114 1 5 ILE MG 1 6 PHE HE2 . . 3.900 3.168 3.111 3.256 . 0 0 "[ . 1 . 2]" 1
115 1 28 THR H 1 28 THR MG . . 4.730 2.765 2.700 2.869 . 0 0 "[ . 1 . 2]" 1
116 1 22 LEU H 1 22 LEU HB3 . . 3.880 3.795 3.666 3.876 . 0 0 "[ . 1 . 2]" 1
117 1 5 ILE MG 1 6 PHE HD2 . . 3.260 1.982 1.964 2.023 . 0 0 "[ . 1 . 2]" 1
118 1 22 LEU HA 1 22 LEU HB3 . . 2.780 2.440 2.339 2.481 . 0 0 "[ . 1 . 2]" 1
119 1 28 THR HA 1 28 THR MG . . 3.030 2.154 2.106 2.181 . 0 0 "[ . 1 . 2]" 1
120 1 3 LEU MD2 1 9 CYS HB2 . . 3.770 3.591 3.536 3.652 . 0 0 "[ . 1 . 2]" 1
121 1 3 LEU MD2 1 9 CYS HB3 . . 3.910 3.595 3.490 3.682 . 0 0 "[ . 1 . 2]" 1
122 1 22 LEU HB3 1 31 CYS HB3 . . 3.110 2.025 1.998 2.065 . 0 0 "[ . 1 . 2]" 1
123 1 22 LEU HB3 1 31 CYS HB2 . . 3.770 3.782 3.749 3.824 0.054 16 0 "[ . 1 . 2]" 1
124 1 5 ILE HA 1 5 ILE MG . . 3.570 3.186 3.184 3.191 . 0 0 "[ . 1 . 2]" 1
125 1 3 LEU HB3 1 3 LEU MD2 . . 2.470 1.928 1.909 1.942 . 0 0 "[ . 1 . 2]" 1
126 1 3 LEU MD2 1 3 LEU HG . . 2.430 2.086 2.083 2.088 . 0 0 "[ . 1 . 2]" 1
127 1 3 LEU HB2 1 3 LEU MD1 . . 3.220 1.954 1.944 1.966 . 0 0 "[ . 1 . 2]" 1
128 1 5 ILE HB 1 5 ILE MG . . 2.480 2.091 2.088 2.101 . 0 0 "[ . 1 . 2]" 1
129 1 5 ILE HG13 1 5 ILE MG . . 3.660 2.726 2.697 2.753 . 0 0 "[ . 1 . 2]" 1
130 1 5 ILE HG12 1 5 ILE MG . . 3.150 2.043 2.020 2.099 . 0 0 "[ . 1 . 2]" 1
131 1 5 ILE MD 1 6 PHE H . . 4.850 3.146 3.061 3.232 . 0 0 "[ . 1 . 2]" 1
132 1 5 ILE MD 1 33 TYR H . . 4.140 2.887 2.785 2.971 . 0 0 "[ . 1 . 2]" 1
133 1 5 ILE H 1 5 ILE MD . . 4.880 4.280 4.267 4.300 . 0 0 "[ . 1 . 2]" 1
134 1 5 ILE MD 1 33 TYR HE2 . . 3.970 3.154 2.857 3.404 . 0 0 "[ . 1 . 2]" 1
135 1 5 ILE HG12 1 6 PHE HE2 . . 3.700 2.554 2.525 2.605 . 0 0 "[ . 1 . 2]" 1
136 1 5 ILE MD 1 33 TYR HD2 . . 3.860 2.261 1.995 2.444 . 0 0 "[ . 1 . 2]" 1
137 1 5 ILE HA 1 5 ILE MD . . 3.700 2.646 2.600 2.685 . 0 0 "[ . 1 . 2]" 1
138 1 5 ILE MD 1 33 TYR HB3 . . 5.010 3.324 2.879 3.581 . 0 0 "[ . 1 . 2]" 1
139 1 5 ILE HB 1 5 ILE MD . . 2.640 2.093 2.073 2.125 . 0 0 "[ . 1 . 2]" 1
140 1 31 CYS HB3 1 32 LYS H . . 4.080 3.344 3.235 3.413 . 0 0 "[ . 1 . 2]" 1
141 1 32 LYS H 1 32 LYS HB3 . . 4.120 3.678 3.484 3.790 . 0 0 "[ . 1 . 2]" 1
142 1 32 LYS H 1 32 LYS HB2 . . 4.120 2.602 2.525 2.680 . 0 0 "[ . 1 . 2]" 1
143 1 16 CYS HB2 1 24 CYS H . . 5.170 4.431 4.233 4.578 . 0 0 "[ . 1 . 2]" 1
144 1 22 LEU HA 1 32 LYS H . . 4.670 4.324 4.163 4.464 . 0 0 "[ . 1 . 2]" 1
145 1 4 GLU HA 1 17 CYS H . . 5.500 3.571 3.355 3.736 . 0 0 "[ . 1 . 2]" 1
146 1 9 CYS HB2 1 16 CYS H . . 5.500 5.137 5.033 5.196 . 0 0 "[ . 1 . 2]" 1
147 1 9 CYS HB2 1 10 ASN H . . 4.430 3.080 2.811 3.344 . 0 0 "[ . 1 . 2]" 1
148 1 3 LEU MD1 1 16 CYS H . . 5.500 4.149 4.065 4.259 . 0 0 "[ . 1 . 2]" 1
149 1 3 LEU HG 1 17 CYS H . . 4.210 3.652 3.552 3.773 . 0 0 "[ . 1 . 2]" 1
150 1 33 TYR HB2 1 34 GLN H . . 4.500 2.769 2.766 2.777 . 0 0 "[ . 1 . 2]" 1
151 1 33 TYR HB3 1 34 GLN H . . 5.180 3.823 3.782 3.839 . 0 0 "[ . 1 . 2]" 1
152 1 6 PHE H 1 30 TRP HB2 . . 4.140 3.705 3.584 3.788 . 0 0 "[ . 1 . 2]" 1
153 1 7 LYS HB2 1 31 CYS H . . 5.500 4.017 3.994 4.058 . 0 0 "[ . 1 . 2]" 1
154 1 3 LEU HB2 1 31 CYS H . . 5.500 4.592 4.558 4.677 . 0 0 "[ . 1 . 2]" 1
155 1 6 PHE H 1 22 LEU HB3 . . 5.500 5.202 5.041 5.342 . 0 0 "[ . 1 . 2]" 1
156 1 5 ILE MG 1 6 PHE H . . 4.780 3.722 3.678 3.748 . 0 0 "[ . 1 . 2]" 1
157 1 35 ILE H 1 35 ILE HB . . 4.080 2.971 2.513 3.935 . 0 0 "[ . 1 . 2]" 1
158 1 26 ARG H 1 26 ARG HD2 . . 4.630 3.824 2.002 4.662 0.032 20 0 "[ . 1 . 2]" 1
159 1 26 ARG H 1 26 ARG HD3 . . 4.630 4.005 2.606 4.668 0.038 19 0 "[ . 1 . 2]" 1
160 1 29 ARG H 1 29 ARG HB2 . . 3.950 2.226 2.220 2.236 . 0 0 "[ . 1 . 2]" 1
161 1 29 ARG H 1 29 ARG HB3 . . 4.080 3.518 3.514 3.522 . 0 0 "[ . 1 . 2]" 1
162 1 7 LYS H 1 31 CYS HB3 . . 4.330 4.224 4.179 4.262 . 0 0 "[ . 1 . 2]" 1
163 1 28 THR HB 1 30 TRP HE3 . . 3.980 3.238 3.202 3.341 . 0 0 "[ . 1 . 2]" 1
164 1 28 THR MG 1 30 TRP HE3 . . 4.400 4.203 4.174 4.239 . 0 0 "[ . 1 . 2]" 1
165 1 29 ARG HB2 1 30 TRP H . . 4.370 3.229 3.222 3.234 . 0 0 "[ . 1 . 2]" 1
166 1 10 ASN HD21 1 12 SER HB2 . . 5.500 3.620 2.513 5.201 . 0 0 "[ . 1 . 2]" 1
167 1 10 ASN HD22 1 12 SER HB2 . . 5.500 4.551 3.199 5.493 . 0 0 "[ . 1 . 2]" 1
168 1 5 ILE HG13 1 6 PHE HD2 . . 4.370 3.088 3.002 3.193 . 0 0 "[ . 1 . 2]" 1
169 1 5 ILE MD 1 6 PHE HD2 . . 4.990 4.223 4.180 4.261 . 0 0 "[ . 1 . 2]" 1
170 1 5 ILE HG12 1 33 TYR HD2 . . 5.010 4.567 4.211 4.810 . 0 0 "[ . 1 . 2]" 1
171 1 33 TYR H 1 33 TYR HE2 . . 4.550 4.319 4.311 4.331 . 0 0 "[ . 1 . 2]" 1
172 1 6 PHE H 1 6 PHE HD1 . . 4.610 3.777 3.694 3.861 . 0 0 "[ . 1 . 2]" 1
173 1 6 PHE H 1 6 PHE HD2 . . 4.910 4.122 4.060 4.188 . 0 0 "[ . 1 . 2]" 1
174 1 29 ARG H 1 30 TRP HE3 . . 4.310 3.585 3.484 3.671 . 0 0 "[ . 1 . 2]" 1
175 1 7 LYS H 1 31 CYS H . . 4.950 3.003 2.957 3.068 . 0 0 "[ . 1 . 2]" 1
176 1 8 ALA MB 1 30 TRP HA . . 5.410 3.747 3.676 4.022 . 0 0 "[ . 1 . 2]" 1
177 1 6 PHE HA 1 30 TRP HA . . 4.580 4.460 4.360 4.527 . 0 0 "[ . 1 . 2]" 1
178 1 16 CYS HB3 1 23 VAL HA . . 4.790 4.526 4.428 4.636 . 0 0 "[ . 1 . 2]" 1
179 1 28 THR HA 1 29 ARG HG3 . . 4.700 4.474 4.452 4.517 . 0 0 "[ . 1 . 2]" 1
180 1 5 ILE MG 1 6 PHE HB2 . . 4.360 3.188 3.127 3.216 . 0 0 "[ . 1 . 2]" 1
181 1 5 ILE HG13 1 6 PHE HB2 . . 5.500 3.775 3.733 3.822 . 0 0 "[ . 1 . 2]" 1
182 1 5 ILE MD 1 31 CYS HB2 . . 5.500 5.148 5.125 5.173 . 0 0 "[ . 1 . 2]" 1
183 1 3 LEU HB2 1 9 CYS HB3 . . 4.880 4.198 4.127 4.283 . 0 0 "[ . 1 . 2]" 1
184 1 22 LEU HG 1 33 TYR HB3 . . 4.690 4.583 4.329 4.714 0.024 7 0 "[ . 1 . 2]" 1
185 1 3 LEU MD1 1 7 LYS HB2 . . 4.940 3.318 3.224 3.386 . 0 0 "[ . 1 . 2]" 1
186 1 5 ILE HA 1 22 LEU HB2 . . 5.030 4.771 4.692 5.011 . 0 0 "[ . 1 . 2]" 1
187 1 34 GLN HA 1 34 GLN HG3 . . 3.880 3.198 2.210 3.758 . 0 0 "[ . 1 . 2]" 1
188 1 34 GLN HA 1 34 GLN HG2 . . 3.880 2.824 2.247 3.836 . 0 0 "[ . 1 . 2]" 1
189 1 3 LEU HA 1 3 LEU MD2 . . 4.280 3.868 3.860 3.876 . 0 0 "[ . 1 . 2]" 1
190 1 22 LEU HA 1 22 LEU HG . . 3.930 2.937 2.787 3.113 . 0 0 "[ . 1 . 2]" 1
191 1 3 LEU HG 1 16 CYS HA . . 4.250 3.898 3.810 3.992 . 0 0 "[ . 1 . 2]" 1
192 1 5 ILE HG12 1 6 PHE H . . 3.890 3.748 3.674 3.798 . 0 0 "[ . 1 . 2]" 1
193 1 3 LEU H 1 3 LEU HG . . 3.670 1.934 1.920 1.954 . 0 0 "[ . 1 . 2]" 1
194 1 5 ILE HB 1 6 PHE H . . 4.280 4.117 4.112 4.123 . 0 0 "[ . 1 . 2]" 1
195 1 3 LEU H 1 3 LEU MD2 . . 4.720 2.725 2.699 2.754 . 0 0 "[ . 1 . 2]" 1
196 1 22 LEU HB2 1 32 LYS H . . 5.030 4.809 4.654 5.026 . 0 0 "[ . 1 . 2]" 1
197 1 6 PHE H 1 31 CYS HB3 . . 4.410 4.110 4.056 4.169 . 0 0 "[ . 1 . 2]" 1
198 1 6 PHE HA 1 30 TRP HE3 . . 5.500 5.516 5.470 5.554 0.054 20 0 "[ . 1 . 2]" 1
199 1 6 PHE HA 1 6 PHE HE1 . . 4.980 4.671 4.658 4.683 . 0 0 "[ . 1 . 2]" 1
200 1 2 CYS HB2 1 17 CYS H . . 4.000 3.882 3.849 3.917 . 0 0 "[ . 1 . 2]" 1
201 1 29 ARG H 1 29 ARG HG2 . . 3.830 3.837 3.790 3.848 0.018 8 0 "[ . 1 . 2]" 1
202 1 5 ILE HA 1 32 LYS H . . 5.500 5.480 5.375 5.542 0.042 8 0 "[ . 1 . 2]" 1
203 1 31 CYS HB2 1 32 LYS H . . 5.500 4.383 4.329 4.420 . 0 0 "[ . 1 . 2]" 1
204 1 24 CYS HA 1 32 LYS H . . 4.990 3.819 3.663 3.928 . 0 0 "[ . 1 . 2]" 1
205 1 2 CYS HB3 1 17 CYS H . . 5.500 5.537 5.509 5.563 0.063 3 0 "[ . 1 . 2]" 1
206 1 3 LEU HB2 1 17 CYS H . . 5.170 5.087 4.991 5.151 . 0 0 "[ . 1 . 2]" 1
207 1 22 LEU HG 1 23 VAL H . . 5.110 4.867 4.755 4.983 . 0 0 "[ . 1 . 2]" 1
208 1 3 LEU MD2 1 10 ASN H . . 5.220 2.638 2.500 2.796 . 0 0 "[ . 1 . 2]" 1
209 1 16 CYS HB3 1 23 VAL H . . 5.500 5.577 5.543 5.606 0.106 14 0 "[ . 1 . 2]" 1
210 1 23 VAL H 1 31 CYS HB3 . . 4.860 4.145 3.981 4.269 . 0 0 "[ . 1 . 2]" 1
211 1 23 VAL MG2 1 34 GLN H . . 5.500 3.921 3.607 4.728 . 0 0 "[ . 1 . 2]" 1
212 1 21 LYS H 1 22 LEU HG . . 4.350 3.988 3.884 4.143 . 0 0 "[ . 1 . 2]" 1
213 1 22 LEU HB3 1 31 CYS H . . 5.500 5.364 5.324 5.397 . 0 0 "[ . 1 . 2]" 1
214 1 7 LYS HB3 1 31 CYS H . . 5.370 5.126 5.096 5.161 . 0 0 "[ . 1 . 2]" 1
215 1 9 CYS HB3 1 31 CYS H . . 5.460 4.404 4.301 4.549 . 0 0 "[ . 1 . 2]" 1
216 1 6 PHE H 1 7 LYS HB2 . . 5.500 5.084 5.064 5.101 . 0 0 "[ . 1 . 2]" 1
217 1 6 PHE HA 1 31 CYS H . . 5.500 4.102 4.043 4.169 . 0 0 "[ . 1 . 2]" 1
218 1 9 CYS H 1 29 ARG HA . . 4.590 4.585 4.486 4.608 0.018 5 0 "[ . 1 . 2]" 1
219 1 9 CYS H 1 30 TRP HB3 . . 5.500 5.562 5.517 5.586 0.086 13 0 "[ . 1 . 2]" 1
220 1 9 CYS H 1 29 ARG HB3 . . 4.370 4.384 4.351 4.405 0.035 17 0 "[ . 1 . 2]" 1
221 1 9 CYS H 1 29 ARG HG2 . . 5.500 5.506 5.478 5.517 0.017 12 0 "[ . 1 . 2]" 1
222 1 3 LEU MD2 1 9 CYS H . . 5.000 4.457 4.409 4.516 . 0 0 "[ . 1 . 2]" 1
223 1 2 CYS HB2 1 18 LYS H . . 5.500 5.521 5.505 5.538 0.038 16 0 "[ . 1 . 2]" 1
224 1 9 CYS HB3 1 16 CYS H . . 5.500 5.245 5.108 5.369 . 0 0 "[ . 1 . 2]" 1
225 1 14 ASP HB3 1 15 GLN H . . 5.500 3.527 3.141 4.176 . 0 0 "[ . 1 . 2]" 1
226 1 14 ASP HB2 1 15 GLN H . . 5.500 3.638 3.133 4.381 . 0 0 "[ . 1 . 2]" 1
227 1 35 ILE H 1 35 ILE MD . . 5.500 3.331 2.030 4.221 . 0 0 "[ . 1 . 2]" 1
228 1 28 THR MG 1 29 ARG H . . 4.770 3.196 3.046 3.282 . 0 0 "[ . 1 . 2]" 1
229 1 29 ARG HB3 1 30 TRP HE3 . . 5.220 3.942 3.702 4.121 . 0 0 "[ . 1 . 2]" 1
230 1 28 THR HA 1 30 TRP HE3 . . 5.500 5.441 5.386 5.520 0.020 19 0 "[ . 1 . 2]" 1
231 1 29 ARG HA 1 30 TRP HE3 . . 5.500 5.102 4.903 5.246 . 0 0 "[ . 1 . 2]" 1
232 1 5 ILE HB 1 6 PHE HE2 . . 5.500 5.175 5.123 5.257 . 0 0 "[ . 1 . 2]" 1
233 1 16 CYS HB3 1 22 LEU H . . 4.280 3.624 3.459 3.937 . 0 0 "[ . 1 . 2]" 1
234 1 28 THR HB 1 30 TRP H . . 4.820 2.273 2.225 2.304 . 0 0 "[ . 1 . 2]" 1
235 1 29 ARG HB3 1 30 TRP H . . 4.780 3.762 3.755 3.774 . 0 0 "[ . 1 . 2]" 1
236 1 29 ARG HG3 1 30 TRP H . . 4.870 4.882 4.866 4.910 0.040 1 0 "[ . 1 . 2]" 1
237 1 29 ARG HG2 1 30 TRP H . . 5.500 5.213 5.181 5.221 . 0 0 "[ . 1 . 2]" 1
238 1 33 TYR HE1 1 35 ILE MD . . 5.500 3.332 2.019 4.773 . 0 0 "[ . 1 . 2]" 1
239 1 28 THR MG 1 30 TRP H . . 4.710 3.967 3.922 3.992 . 0 0 "[ . 1 . 2]" 1
240 1 5 ILE HG13 1 33 TYR H . . 5.500 4.972 4.778 5.117 . 0 0 "[ . 1 . 2]" 1
241 1 7 LYS H 1 30 TRP HA . . 5.500 4.281 4.171 4.332 . 0 0 "[ . 1 . 2]" 1
242 1 30 TRP HA 1 30 TRP HE3 . . 5.430 4.276 4.164 4.343 . 0 0 "[ . 1 . 2]" 1
243 1 33 TYR HD1 1 35 ILE HA . . 5.070 4.051 3.317 4.889 . 0 0 "[ . 1 . 2]" 1
244 1 11 PRO HA 1 13 ASN H . . 5.230 4.590 4.113 5.135 . 0 0 "[ . 1 . 2]" 1
245 1 6 PHE HB2 1 6 PHE HE2 . . 4.730 4.597 4.595 4.599 . 0 0 "[ . 1 . 2]" 1
246 1 6 PHE H 1 6 PHE HB3 . . 4.030 4.020 4.013 4.030 0.000 20 0 "[ . 1 . 2]" 1
247 1 6 PHE HB3 1 7 LYS H . . 4.860 4.445 4.431 4.453 . 0 0 "[ . 1 . 2]" 1
248 1 6 PHE HB3 1 6 PHE HE1 . . 5.030 4.798 4.789 4.811 . 0 0 "[ . 1 . 2]" 1
249 1 5 ILE HG12 1 6 PHE HD2 . . 4.190 2.718 2.636 2.769 . 0 0 "[ . 1 . 2]" 1
250 1 5 ILE H 1 5 ILE HG12 . . 4.780 4.710 4.702 4.715 . 0 0 "[ . 1 . 2]" 1
251 1 5 ILE H 1 5 ILE HG13 . . 4.690 4.430 4.425 4.433 . 0 0 "[ . 1 . 2]" 1
252 1 28 THR HB 1 29 ARG H . . 4.870 2.357 2.227 2.410 . 0 0 "[ . 1 . 2]" 1
253 1 7 LYS HB2 1 8 ALA H . . 4.420 4.126 4.002 4.157 . 0 0 "[ . 1 . 2]" 1
254 1 14 ASP HA 1 16 CYS H . . 5.350 4.952 4.767 5.220 . 0 0 "[ . 1 . 2]" 1
255 1 7 LYS H 1 30 TRP HB2 . . 4.990 3.213 3.161 3.268 . 0 0 "[ . 1 . 2]" 1
256 1 5 ILE MD 1 6 PHE HA . . 5.500 4.864 4.786 4.962 . 0 0 "[ . 1 . 2]" 1
257 1 23 VAL HA 1 31 CYS HB3 . . 5.500 5.194 5.052 5.270 . 0 0 "[ . 1 . 2]" 1
258 1 5 ILE HG12 1 6 PHE HB2 . . 4.880 4.366 4.290 4.426 . 0 0 "[ . 1 . 2]" 1
259 1 3 LEU MD1 1 9 CYS HB3 . . 5.070 2.181 2.069 2.274 . 0 0 "[ . 1 . 2]" 1
260 1 7 LYS HB2 1 31 CYS HB2 . . 4.980 3.378 3.315 3.428 . 0 0 "[ . 1 . 2]" 1
261 1 5 ILE HG13 1 6 PHE HA . . 4.280 3.735 3.720 3.761 . 0 0 "[ . 1 . 2]" 1
262 1 2 CYS HA 1 3 LEU HB3 . . 5.450 4.750 4.741 4.762 . 0 0 "[ . 1 . 2]" 1
263 1 10 ASN HA 1 11 PRO HB3 . . 4.920 4.838 4.834 4.839 . 0 0 "[ . 1 . 2]" 1
264 1 2 CYS HA 1 3 LEU MD2 . . 5.500 4.215 4.179 4.256 . 0 0 "[ . 1 . 2]" 1
265 1 3 LEU MD2 1 16 CYS HA . . 5.500 4.372 4.294 4.455 . 0 0 "[ . 1 . 2]" 1
266 1 5 ILE HG12 1 6 PHE HA . . 5.500 5.220 5.174 5.261 . 0 0 "[ . 1 . 2]" 1
267 1 28 THR MG 1 29 ARG HB2 . . 5.170 4.679 4.516 4.776 . 0 0 "[ . 1 . 2]" 1
268 1 6 PHE HE1 1 30 TRP HE1 . . 4.660 3.435 3.344 3.597 . 0 0 "[ . 1 . 2]" 1
269 1 28 THR HB 1 30 TRP HE1 . . 5.450 4.246 4.086 4.316 . 0 0 "[ . 1 . 2]" 1
270 1 30 TRP HE1 1 32 LYS HB3 . . 5.500 4.688 4.515 4.898 . 0 0 "[ . 1 . 2]" 1
271 1 30 TRP HE1 1 32 LYS HB2 . . 5.500 4.548 4.002 5.173 . 0 0 "[ . 1 . 2]" 1
272 1 30 TRP HE1 1 32 LYS HD2 . . 5.500 3.013 1.917 4.010 . 0 0 "[ . 1 . 2]" 1
273 1 30 TRP HE1 1 32 LYS HD3 . . 5.500 3.088 1.930 3.889 . 0 0 "[ . 1 . 2]" 1
274 1 30 TRP HE1 1 32 LYS HG2 . . 5.500 2.756 2.514 3.367 . 0 0 "[ . 1 . 2]" 1
275 1 30 TRP HE1 1 32 LYS HG3 . . 5.500 2.446 1.944 3.216 . 0 0 "[ . 1 . 2]" 1
276 1 28 THR MG 1 30 TRP HE1 . . 5.380 3.710 3.628 3.782 . 0 0 "[ . 1 . 2]" 1
277 1 3 LEU H 1 17 CYS QB . . 5.340 4.004 3.862 4.180 . 0 0 "[ . 1 . 2]" 1
278 1 3 LEU HG 1 17 CYS QB . . 4.310 3.882 3.712 4.127 . 0 0 "[ . 1 . 2]" 1
279 1 4 GLU H 1 4 GLU QG . . 3.470 2.792 2.732 2.922 . 0 0 "[ . 1 . 2]" 1
280 1 4 GLU HA 1 4 GLU QB . . 2.530 2.429 2.416 2.446 . 0 0 "[ . 1 . 2]" 1
281 1 4 GLU HA 1 4 GLU QG . . 3.170 2.342 2.231 2.404 . 0 0 "[ . 1 . 2]" 1
282 1 4 GLU HA 1 17 CYS QB . . 4.710 2.973 2.864 3.120 . 0 0 "[ . 1 . 2]" 1
283 1 4 GLU QB 1 4 GLU QG . . 2.330 2.077 2.019 2.087 . 0 0 "[ . 1 . 2]" 1
284 1 4 GLU QB 1 5 ILE H . . 2.870 1.789 1.782 1.792 . 0 0 "[ . 1 . 2]" 1
285 1 4 GLU QB 1 5 ILE HA . . 4.130 3.916 3.905 3.925 . 0 0 "[ . 1 . 2]" 1
286 1 4 GLU QG 1 5 ILE H . . 4.250 3.790 3.735 3.797 . 0 0 "[ . 1 . 2]" 1
287 1 6 PHE HE1 1 32 LYS QB . . 5.340 5.397 5.374 5.424 0.084 1 0 "[ . 1 . 2]" 1
288 1 10 ASN H 1 10 ASN QB . . 3.640 2.324 2.059 2.721 . 0 0 "[ . 1 . 2]" 1
289 1 10 ASN HA 1 11 PRO QD . . 2.840 2.057 2.041 2.060 . 0 0 "[ . 1 . 2]" 1
290 1 10 ASN QD 1 12 SER QB . . 3.810 2.950 1.862 3.771 . 0 0 "[ . 1 . 2]" 1
291 1 11 PRO QG 1 12 SER H . . 4.740 2.678 2.427 2.943 . 0 0 "[ . 1 . 2]" 1
292 1 14 ASP QB 1 16 CYS H . . 5.340 5.026 4.778 5.345 0.005 10 0 "[ . 1 . 2]" 1
293 1 15 GLN H 1 15 GLN QB . . 3.420 2.338 2.160 2.655 . 0 0 "[ . 1 . 2]" 1
294 1 15 GLN H 1 15 GLN QG . . 4.340 2.794 1.968 4.058 . 0 0 "[ . 1 . 2]" 1
295 1 15 GLN QB 1 15 GLN QG . . 2.250 2.036 1.983 2.086 . 0 0 "[ . 1 . 2]" 1
296 1 17 CYS H 1 17 CYS QB . . 2.960 2.115 2.088 2.141 . 0 0 "[ . 1 . 2]" 1
297 1 18 LYS H 1 18 LYS QD . . 4.260 3.473 2.040 4.254 . 0 0 "[ . 1 . 2]" 1
298 1 18 LYS HA 1 18 LYS QD . . 3.220 2.548 2.013 3.220 . 0 0 "[ . 1 . 2]" 1
299 1 20 SER QB 1 22 LEU H . . 5.200 4.207 3.391 4.752 . 0 0 "[ . 1 . 2]" 1
300 1 20 SER QB 1 22 LEU HG . . 3.200 2.421 1.995 2.952 . 0 0 "[ . 1 . 2]" 1
301 1 21 LYS H 1 21 LYS QB . . 3.650 2.272 2.141 2.657 . 0 0 "[ . 1 . 2]" 1
302 1 23 VAL MG2 1 34 GLN QG . . 4.060 2.643 1.815 3.594 . 0 0 "[ . 1 . 2]" 1
303 1 24 CYS H 1 24 CYS QB . . 3.100 3.054 3.005 3.092 . 0 0 "[ . 1 . 2]" 1
304 1 24 CYS QB 1 32 LYS H . . 4.790 3.640 3.587 3.762 . 0 0 "[ . 1 . 2]" 1
305 1 26 ARG H 1 26 ARG QB . . 3.630 2.627 2.324 2.844 . 0 0 "[ . 1 . 2]" 1
306 1 26 ARG H 1 26 ARG QG . . 3.540 2.274 1.891 2.842 . 0 0 "[ . 1 . 2]" 1
307 1 26 ARG H 1 26 ARG QD . . 3.920 3.405 1.940 4.005 0.085 20 0 "[ . 1 . 2]" 1
308 1 26 ARG HA 1 26 ARG QB . . 2.490 2.259 2.176 2.428 . 0 0 "[ . 1 . 2]" 1
309 1 26 ARG HA 1 26 ARG QG . . 3.740 2.953 2.394 3.410 . 0 0 "[ . 1 . 2]" 1
310 1 26 ARG HA 1 26 ARG QD . . 4.840 3.774 2.299 4.573 . 0 0 "[ . 1 . 2]" 1
311 1 26 ARG QB 1 26 ARG QD . . 2.360 2.143 1.945 2.383 0.023 14 0 "[ . 1 . 2]" 1
312 1 30 TRP HE1 1 32 LYS QB . . 4.730 4.097 3.801 4.475 . 0 0 "[ . 1 . 2]" 1
313 1 32 LYS H 1 32 LYS QB . . 3.530 2.551 2.479 2.625 . 0 0 "[ . 1 . 2]" 1
314 1 32 LYS H 1 32 LYS QG . . 4.020 3.461 3.075 3.855 . 0 0 "[ . 1 . 2]" 1
315 1 32 LYS QB 1 32 LYS QG . . 2.270 2.039 2.020 2.076 . 0 0 "[ . 1 . 2]" 1
316 1 32 LYS QB 1 33 TYR H . . 3.220 2.782 2.706 2.955 . 0 0 "[ . 1 . 2]" 1
317 1 32 LYS QB 1 33 TYR HD1 . . 4.740 4.610 4.580 4.658 . 0 0 "[ . 1 . 2]" 1
318 1 32 LYS QB 1 33 TYR HE1 . . 5.130 5.179 5.152 5.236 0.106 18 0 "[ . 1 . 2]" 1
319 1 32 LYS QG 1 33 TYR H . . 4.170 3.825 2.964 4.180 0.010 11 0 "[ . 1 . 2]" 1
320 1 33 TYR HD1 1 35 ILE QG . . 5.340 3.751 2.135 5.281 . 0 0 "[ . 1 . 2]" 1
321 1 34 GLN H 1 34 GLN QB . . 3.080 2.418 2.183 2.978 . 0 0 "[ . 1 . 2]" 1
322 1 34 GLN HA 1 34 GLN QG . . 3.330 2.563 2.165 3.333 0.003 19 0 "[ . 1 . 2]" 1
323 1 34 GLN QB 1 34 GLN QG . . 2.250 2.062 2.016 2.086 . 0 0 "[ . 1 . 2]" 1
324 1 35 ILE HB 1 35 ILE QG . . 2.650 2.338 2.187 2.502 . 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 12
_Distance_constraint_stats_list.Viol_count 196
_Distance_constraint_stats_list.Viol_total 1190.607
_Distance_constraint_stats_list.Viol_max 1.741
_Distance_constraint_stats_list.Viol_rms 0.4913
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2480
_Distance_constraint_stats_list.Viol_average_violations_only 0.3037
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 CYS 3.599 0.101 16 0 "[ . 1 . 2]"
1 9 CYS 21.732 1.106 20 20 [*********-*********+]
1 16 CYS 34.124 1.741 12 20 [***********+**-*****]
1 17 CYS 3.599 0.101 16 0 "[ . 1 . 2]"
1 24 CYS 35.067 1.741 12 20 [***********+**-*****]
1 31 CYS 20.940 1.106 20 20 [*********-*********+]
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 CYS SG 1 17 CYS SG . . 2.000 2.041 2.002 2.100 0.100 11 0 "[ . 1 . 2]" 2
2 1 2 CYS SG 1 17 CYS CB . . 3.000 3.060 3.002 3.101 0.101 16 0 "[ . 1 . 2]" 2
3 1 2 CYS CB 1 17 CYS SG . . 3.000 3.079 3.047 3.100 0.100 12 0 "[ . 1 . 2]" 2
4 1 9 CYS SG 1 24 CYS SG . . 2.000 2.022 1.999 2.101 0.101 14 0 "[ . 1 . 2]" 2
5 1 9 CYS SG 1 24 CYS CB . . 3.000 3.089 3.024 3.101 0.101 15 0 "[ . 1 . 2]" 2
6 1 9 CYS CB 1 24 CYS SG . . 3.000 3.011 2.998 3.052 0.052 1 0 "[ . 1 . 2]" 2
7 1 16 CYS SG 1 31 CYS SG . . 2.000 2.052 1.998 2.102 0.102 19 0 "[ . 1 . 2]" 2
8 1 16 CYS SG 1 31 CYS CB . . 3.000 3.001 2.998 3.033 0.033 5 0 "[ . 1 . 2]" 2
9 1 16 CYS CB 1 31 CYS SG . . 3.000 3.025 3.004 3.046 0.046 17 0 "[ . 1 . 2]" 2
10 1 9 CYS SG 1 31 CYS SG . . 4.000 4.964 4.871 5.106 1.106 20 20 [*********-*********+] 2
11 1 16 CYS SG 1 24 CYS SG . . 4.000 5.627 5.495 5.741 1.741 12 20 [***********+**-*****] 2
12 1 24 CYS SG 1 31 CYS SG . . 4.000 4.003 3.999 4.038 0.038 20 0 "[ . 1 . 2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 1
_Distance_constraint_stats_list.Viol_count 20
_Distance_constraint_stats_list.Viol_total 691.148
_Distance_constraint_stats_list.Viol_max 1.810
_Distance_constraint_stats_list.Viol_rms 0.0397
_Distance_constraint_stats_list.Viol_average_all_restraints 1.7279
_Distance_constraint_stats_list.Viol_average_violations_only 1.7279
_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 6 PHE 34.557 1.810 20 20 [***********-*******+]
1 30 TRP 34.557 1.810 20 20 [***********-*******+]
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 6 PHE HA 1 30 TRP CD2 . . 2.500 4.228 4.178 4.310 1.810 20 20 [***********-*******+] 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 8
_Distance_constraint_stats_list.Viol_count 80
_Distance_constraint_stats_list.Viol_total 41.485
_Distance_constraint_stats_list.Viol_max 0.064
_Distance_constraint_stats_list.Viol_rms 0.0189
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0130
_Distance_constraint_stats_list.Viol_average_violations_only 0.0259
_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 6 PHE 1.175 0.064 16 0 "[ . 1 . 2]"
1 7 LYS 0.387 0.025 15 0 "[ . 1 . 2]"
1 23 VAL 0.513 0.019 3 0 "[ . 1 . 2]"
1 31 CYS 1.562 0.064 16 0 "[ . 1 . 2]"
1 32 LYS 0.513 0.019 3 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 23 VAL H 1 32 LYS O . . 2.000 2.015 2.013 2.019 0.019 3 0 "[ . 1 . 2]" 4
2 1 23 VAL N 1 32 LYS O . . 3.000 2.991 2.985 2.993 . 0 0 "[ . 1 . 2]" 4
3 1 23 VAL O 1 32 LYS H . . 2.000 2.011 2.009 2.018 0.018 19 0 "[ . 1 . 2]" 4
4 1 23 VAL O 1 32 LYS N . . 3.000 2.988 2.983 2.990 . 0 0 "[ . 1 . 2]" 4
5 1 6 PHE H 1 31 CYS O . . 2.000 2.059 2.052 2.064 0.064 16 0 "[ . 1 . 2]" 4
6 1 6 PHE N 1 31 CYS O . . 3.000 2.940 2.935 2.947 . 0 0 "[ . 1 . 2]" 4
7 1 7 LYS O 1 31 CYS H . . 2.000 2.019 2.017 2.025 0.025 15 0 "[ . 1 . 2]" 4
8 1 7 LYS O 1 31 CYS N . . 3.000 2.989 2.979 2.992 . 0 0 "[ . 1 . 2]" 4
stop_
save_
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