NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
372075 |
1d2l   |
4514 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1d2l
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 209
_Distance_constraint_stats_list.Viol_count 456
_Distance_constraint_stats_list.Viol_total 794.213
_Distance_constraint_stats_list.Viol_max 0.258
_Distance_constraint_stats_list.Viol_rms 0.0329
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0095
_Distance_constraint_stats_list.Viol_average_violations_only 0.0871
_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 4 PRO 1.158 0.134 15 0 "[ . 1 . 2]"
1 5 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 CYS 0.607 0.130 10 0 "[ . 1 . 2]"
1 7 GLN 0.607 0.130 10 0 "[ . 1 . 2]"
1 9 GLY 1.173 0.134 15 0 "[ . 1 . 2]"
1 10 GLU 0.102 0.044 10 0 "[ . 1 . 2]"
1 11 PHE 0.294 0.068 16 0 "[ . 1 . 2]"
1 12 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 CYS 5.710 0.192 8 0 "[ . 1 . 2]"
1 14 ALA 0.192 0.068 16 0 "[ . 1 . 2]"
1 15 ASN 2.060 0.192 8 0 "[ . 1 . 2]"
1 16 SER 1.850 0.119 9 0 "[ . 1 . 2]"
1 17 ARG 1.533 0.258 18 0 "[ . 1 . 2]"
1 18 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 ILE 3.441 0.132 15 0 "[ . 1 . 2]"
1 20 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 ARG 1.641 0.126 11 0 "[ . 1 . 2]"
1 23 TRP 0.476 0.063 3 0 "[ . 1 . 2]"
1 24 LYS 1.236 0.151 1 0 "[ . 1 . 2]"
1 25 CYS 6.223 0.236 8 0 "[ . 1 . 2]"
1 26 ASP 0.150 0.058 20 0 "[ . 1 . 2]"
1 27 GLY 3.392 0.249 19 0 "[ . 1 . 2]"
1 28 ASP 0.028 0.028 4 0 "[ . 1 . 2]"
1 29 ASN 1.345 0.132 6 0 "[ . 1 . 2]"
1 30 ASP 1.823 0.209 1 0 "[ . 1 . 2]"
1 31 CYS 4.257 0.209 1 0 "[ . 1 . 2]"
1 32 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 ASP 1.158 0.176 8 0 "[ . 1 . 2]"
1 34 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 SER 0.094 0.050 18 0 "[ . 1 . 2]"
1 36 ASP 4.379 0.232 10 0 "[ . 1 . 2]"
1 37 GLU 8.293 0.232 10 0 "[ . 1 . 2]"
1 38 ALA 1.451 0.165 8 0 "[ . 1 . 2]"
1 39 PRO 0.001 0.001 5 0 "[ . 1 . 2]"
1 40 ALA 4.665 0.225 7 0 "[ . 1 . 2]"
1 41 LEU 5.062 0.236 8 0 "[ . 1 . 2]"
1 42 CYS 5.550 0.225 7 0 "[ . 1 . 2]"
1 43 HIS 4.505 0.249 19 0 "[ . 1 . 2]"
1 44 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 45 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 4 PRO HA 1 5 GLN H . . 5.000 3.127 2.307 3.560 . 0 0 "[ . 1 . 2]" 1
2 1 6 CYS H 1 7 GLN HG3 . . 5.500 5.088 4.532 5.630 0.130 10 0 "[ . 1 . 2]" 1
3 1 7 GLN H 1 7 GLN HA . . 3.000 2.919 2.887 2.944 . 0 0 "[ . 1 . 2]" 1
4 1 6 CYS HB2 1 7 GLN H . . 3.500 3.196 2.652 3.475 . 0 0 "[ . 1 . 2]" 1
5 1 7 GLN H 1 7 GLN HG3 . . 4.500 3.028 2.826 3.323 . 0 0 "[ . 1 . 2]" 1
6 1 4 PRO HA 1 9 GLY H . . 3.000 3.015 2.544 3.134 0.134 15 0 "[ . 1 . 2]" 1
7 1 9 GLY H 1 9 GLY HA2 . . 3.000 2.642 2.445 2.791 . 0 0 "[ . 1 . 2]" 1
8 1 9 GLY H 1 9 GLY HA3 . . 3.000 2.984 2.934 3.008 0.008 15 0 "[ . 1 . 2]" 1
9 1 9 GLY H 1 10 GLU HB2 . . 5.500 3.770 3.344 4.646 . 0 0 "[ . 1 . 2]" 1
10 1 9 GLY H 1 10 GLU H . . 3.000 2.210 1.860 2.541 . 0 0 "[ . 1 . 2]" 1
11 1 10 GLU H 1 11 PHE HA . . 6.000 5.026 4.851 5.526 . 0 0 "[ . 1 . 2]" 1
12 1 4 PRO HA 1 10 GLU H . . 6.000 3.752 2.684 4.609 . 0 0 "[ . 1 . 2]" 1
13 1 9 GLY HA2 1 10 GLU H . . 6.000 2.862 2.644 3.385 . 0 0 "[ . 1 . 2]" 1
14 1 10 GLU H 1 20 GLN HA . . 6.000 5.669 5.386 5.859 . 0 0 "[ . 1 . 2]" 1
15 1 10 GLU H 1 10 GLU HG2 . . 4.500 2.993 2.078 3.228 . 0 0 "[ . 1 . 2]" 1
16 1 11 PHE H 1 19 ILE H . . 4.000 3.375 3.341 3.527 . 0 0 "[ . 1 . 2]" 1
17 1 10 GLU HA 1 11 PHE H . . 3.000 2.922 2.810 3.044 0.044 10 0 "[ . 1 . 2]" 1
18 1 11 PHE H 1 11 PHE HB2 . . 3.500 3.033 2.965 3.271 . 0 0 "[ . 1 . 2]" 1
19 1 11 PHE H 1 11 PHE HB3 . . 3.500 2.355 2.304 2.412 . 0 0 "[ . 1 . 2]" 1
20 1 10 GLU HB2 1 11 PHE H . . 5.500 3.230 2.885 3.404 . 0 0 "[ . 1 . 2]" 1
21 1 10 GLU HB3 1 11 PHE H . . 3.500 2.101 2.028 2.168 . 0 0 "[ . 1 . 2]" 1
22 1 11 PHE H 1 19 ILE HG12 . . 4.500 3.748 3.624 3.936 . 0 0 "[ . 1 . 2]" 1
23 1 11 PHE H 1 12 ALA MB . . 6.500 5.268 4.941 5.463 . 0 0 "[ . 1 . 2]" 1
24 1 12 ALA H 1 12 ALA HA . . 3.000 2.958 2.921 2.969 . 0 0 "[ . 1 . 2]" 1
25 1 11 PHE HB3 1 12 ALA H . . 5.500 4.387 4.335 4.477 . 0 0 "[ . 1 . 2]" 1
26 1 13 CYS H 1 14 ALA H . . 5.000 4.525 4.466 4.589 . 0 0 "[ . 1 . 2]" 1
27 1 13 CYS H 1 18 CYS HA . . 4.000 3.747 3.631 3.822 . 0 0 "[ . 1 . 2]" 1
28 1 12 ALA HA 1 13 CYS H . . 3.000 2.108 2.048 2.162 . 0 0 "[ . 1 . 2]" 1
29 1 13 CYS H 1 13 CYS HA . . 3.000 2.939 2.916 2.971 . 0 0 "[ . 1 . 2]" 1
30 1 13 CYS H 1 13 CYS HB2 . . 3.500 2.633 2.585 2.671 . 0 0 "[ . 1 . 2]" 1
31 1 13 CYS H 1 17 ARG QB . . 6.500 3.237 3.003 3.363 . 0 0 "[ . 1 . 2]" 1
32 1 13 CYS H 1 19 ILE HG12 . . 5.500 4.753 4.596 4.874 . 0 0 "[ . 1 . 2]" 1
33 1 13 CYS H 1 19 ILE HG13 . . 5.500 5.590 5.532 5.632 0.132 15 0 "[ . 1 . 2]" 1
34 1 14 ALA H 1 15 ASN H . . 4.000 2.993 2.913 3.040 . 0 0 "[ . 1 . 2]" 1
35 1 11 PHE HZ 1 14 ALA H . . 4.500 4.450 4.258 4.568 0.068 16 0 "[ . 1 . 2]" 1
36 1 13 CYS HA 1 14 ALA H . . 3.000 2.220 2.175 2.272 . 0 0 "[ . 1 . 2]" 1
37 1 14 ALA H 1 14 ALA HA . . 3.000 2.815 2.779 2.839 . 0 0 "[ . 1 . 2]" 1
38 1 14 ALA H 1 31 CYS HB2 . . 5.500 5.156 4.871 5.392 . 0 0 "[ . 1 . 2]" 1
39 1 15 ASN H 1 16 SER H . . 3.000 2.486 2.424 2.805 . 0 0 "[ . 1 . 2]" 1
40 1 15 ASN H 1 15 ASN HA . . 3.000 2.918 2.797 2.934 . 0 0 "[ . 1 . 2]" 1
41 1 14 ALA HA 1 15 ASN H . . 4.000 3.512 3.482 3.561 . 0 0 "[ . 1 . 2]" 1
42 1 15 ASN H 1 16 SER QB . . 6.000 5.583 5.530 5.799 . 0 0 "[ . 1 . 2]" 1
43 1 15 ASN H 1 15 ASN HB2 . . 3.500 2.673 2.364 2.828 . 0 0 "[ . 1 . 2]" 1
44 1 13 CYS HB3 1 15 ASN H . . 3.500 3.603 3.558 3.692 0.192 8 0 "[ . 1 . 2]" 1
45 1 15 ASN H 1 15 ASN HB3 . . 3.500 2.592 2.511 2.815 . 0 0 "[ . 1 . 2]" 1
46 1 14 ALA MB 1 15 ASN H . . 4.500 3.163 2.915 3.279 . 0 0 "[ . 1 . 2]" 1
47 1 16 SER H 1 17 ARG H . . 3.000 2.111 2.042 2.233 . 0 0 "[ . 1 . 2]" 1
48 1 15 ASN HA 1 16 SER H . . 4.000 3.443 3.331 3.486 . 0 0 "[ . 1 . 2]" 1
49 1 13 CYS HB2 1 16 SER H . . 4.500 4.592 4.572 4.619 0.119 9 0 "[ . 1 . 2]" 1
50 1 13 CYS HB3 1 16 SER H . . 4.500 3.044 2.891 3.105 . 0 0 "[ . 1 . 2]" 1
51 1 16 SER H 1 17 ARG QB . . 6.500 4.242 4.109 4.395 . 0 0 "[ . 1 . 2]" 1
52 1 16 SER H 1 17 ARG HG2 . . 5.000 2.933 2.534 4.209 . 0 0 "[ . 1 . 2]" 1
53 1 16 SER H 1 19 ILE MD . . 6.500 5.481 5.314 5.670 . 0 0 "[ . 1 . 2]" 1
54 1 12 ALA HA 1 17 ARG H . . 5.000 4.344 4.156 4.589 . 0 0 "[ . 1 . 2]" 1
55 1 17 ARG H 1 17 ARG HA . . 3.000 3.036 3.029 3.047 0.047 17 0 "[ . 1 . 2]" 1
56 1 16 SER QB 1 17 ARG H . . 5.500 3.900 3.890 3.924 . 0 0 "[ . 1 . 2]" 1
57 1 17 ARG H 1 17 ARG HD2 . . 4.000 3.876 3.733 4.258 0.258 18 0 "[ . 1 . 2]" 1
58 1 13 CYS HB3 1 17 ARG H . . 4.500 2.151 2.088 2.235 . 0 0 "[ . 1 . 2]" 1
59 1 17 ARG H 1 17 ARG HG2 . . 3.500 2.861 2.633 3.660 0.160 18 0 "[ . 1 . 2]" 1
60 1 17 ARG HA 1 18 CYS H . . 3.000 2.134 2.108 2.202 . 0 0 "[ . 1 . 2]" 1
61 1 18 CYS H 1 18 CYS HB3 . . 3.500 2.858 2.739 3.056 . 0 0 "[ . 1 . 2]" 1
62 1 17 ARG QB 1 18 CYS H . . 4.500 2.943 2.869 3.110 . 0 0 "[ . 1 . 2]" 1
63 1 17 ARG HG2 1 18 CYS H . . 5.500 5.228 4.646 5.430 . 0 0 "[ . 1 . 2]" 1
64 1 18 CYS H 1 19 ILE MD . . 6.500 3.766 3.551 3.910 . 0 0 "[ . 1 . 2]" 1
65 1 13 CYS H 1 19 ILE H . . 5.000 4.411 4.340 4.560 . 0 0 "[ . 1 . 2]" 1
66 1 18 CYS HA 1 19 ILE H . . 3.000 1.984 1.887 2.055 . 0 0 "[ . 1 . 2]" 1
67 1 12 ALA HA 1 19 ILE H . . 5.000 3.921 2.969 4.023 . 0 0 "[ . 1 . 2]" 1
68 1 18 CYS HB3 1 19 ILE H . . 4.500 4.344 4.121 4.445 . 0 0 "[ . 1 . 2]" 1
69 1 11 PHE HB3 1 19 ILE H . . 5.500 3.699 3.569 4.241 . 0 0 "[ . 1 . 2]" 1
70 1 10 GLU HB2 1 19 ILE H . . 5.500 5.261 4.776 5.463 . 0 0 "[ . 1 . 2]" 1
71 1 19 ILE H 1 19 ILE HG13 . . 4.000 3.924 3.860 3.973 . 0 0 "[ . 1 . 2]" 1
72 1 19 ILE H 1 19 ILE MD . . 4.500 2.469 2.327 2.650 . 0 0 "[ . 1 . 2]" 1
73 1 19 ILE HA 1 20 GLN H . . 3.000 2.426 2.322 2.524 . 0 0 "[ . 1 . 2]" 1
74 1 20 GLN H 1 20 GLN QG . . 4.500 2.075 1.841 3.209 . 0 0 "[ . 1 . 2]" 1
75 1 20 GLN H 1 20 GLN HB3 . . 3.500 2.690 2.453 2.843 . 0 0 "[ . 1 . 2]" 1
76 1 19 ILE MD 1 20 GLN H . . 5.500 4.835 4.633 4.927 . 0 0 "[ . 1 . 2]" 1
77 1 10 GLU HA 1 21 GLU H . . 3.000 2.454 2.240 2.679 . 0 0 "[ . 1 . 2]" 1
78 1 20 GLN HA 1 21 GLU H . . 3.000 2.165 2.133 2.223 . 0 0 "[ . 1 . 2]" 1
79 1 21 GLU H 1 21 GLU HG2 . . 4.500 4.393 4.228 4.482 . 0 0 "[ . 1 . 2]" 1
80 1 20 GLN QB 1 21 GLU H . . 6.500 2.654 2.463 2.846 . 0 0 "[ . 1 . 2]" 1
81 1 20 GLN HB2 1 21 GLU H . . 4.500 2.707 2.505 2.916 . 0 0 "[ . 1 . 2]" 1
82 1 10 GLU HB3 1 21 GLU H . . 5.500 3.631 3.276 3.938 . 0 0 "[ . 1 . 2]" 1
83 1 20 GLN HB3 1 21 GLU H . . 5.500 3.829 3.645 3.977 . 0 0 "[ . 1 . 2]" 1
84 1 21 GLU H 1 22 ARG H . . 4.000 3.007 2.875 3.204 . 0 0 "[ . 1 . 2]" 1
85 1 22 ARG H 1 22 ARG HA . . 3.000 2.869 2.823 2.896 . 0 0 "[ . 1 . 2]" 1
86 1 22 ARG H 1 23 TRP HB2 . . 5.500 4.999 4.722 5.151 . 0 0 "[ . 1 . 2]" 1
87 1 22 ARG H 1 22 ARG HD3 . . 5.500 4.562 4.323 5.297 . 0 0 "[ . 1 . 2]" 1
88 1 19 ILE HB 1 22 ARG H . . 6.250 6.331 6.238 6.376 0.126 11 0 "[ . 1 . 2]" 1
89 1 21 GLU HG3 1 22 ARG H . . 5.500 4.649 4.459 4.753 . 0 0 "[ . 1 . 2]" 1
90 1 21 GLU HB2 1 22 ARG H . . 5.500 4.361 4.224 4.463 . 0 0 "[ . 1 . 2]" 1
91 1 21 GLU HB3 1 22 ARG H . . 3.500 3.344 3.133 3.443 . 0 0 "[ . 1 . 2]" 1
92 1 22 ARG H 1 22 ARG HB2 . . 3.500 2.875 2.556 3.304 . 0 0 "[ . 1 . 2]" 1
93 1 22 ARG H 1 22 ARG HB3 . . 3.500 2.210 2.061 2.298 . 0 0 "[ . 1 . 2]" 1
94 1 22 ARG H 1 22 ARG HG3 . . 5.500 4.586 4.403 4.721 . 0 0 "[ . 1 . 2]" 1
95 1 22 ARG H 1 23 TRP H . . 4.000 2.797 2.672 2.921 . 0 0 "[ . 1 . 2]" 1
96 1 23 TRP H 1 23 TRP HD1 . . 4.500 2.248 2.035 3.104 . 0 0 "[ . 1 . 2]" 1
97 1 23 TRP H 1 23 TRP HA . . 3.000 2.913 2.885 2.939 . 0 0 "[ . 1 . 2]" 1
98 1 22 ARG HA 1 23 TRP H . . 4.000 3.557 3.528 3.595 . 0 0 "[ . 1 . 2]" 1
99 1 23 TRP H 1 23 TRP HB3 . . 3.500 3.522 3.479 3.563 0.063 3 0 "[ . 1 . 2]" 1
100 1 21 GLU HG3 1 23 TRP H . . 5.500 5.148 5.102 5.298 . 0 0 "[ . 1 . 2]" 1
101 1 21 GLU HB3 1 23 TRP H . . 5.500 5.221 5.169 5.271 . 0 0 "[ . 1 . 2]" 1
102 1 22 ARG HB2 1 23 TRP H . . 5.000 4.363 4.185 4.612 . 0 0 "[ . 1 . 2]" 1
103 1 22 ARG HB3 1 23 TRP H . . 4.500 3.234 2.949 3.864 . 0 0 "[ . 1 . 2]" 1
104 1 22 ARG HG3 1 23 TRP H . . 5.500 4.627 4.125 4.883 . 0 0 "[ . 1 . 2]" 1
105 1 23 TRP H 1 24 LYS H . . 3.000 2.600 2.560 2.661 . 0 0 "[ . 1 . 2]" 1
106 1 23 TRP HA 1 24 LYS H . . 4.000 3.455 3.409 3.524 . 0 0 "[ . 1 . 2]" 1
107 1 22 ARG HA 1 24 LYS H . . 5.000 3.995 3.846 4.216 . 0 0 "[ . 1 . 2]" 1
108 1 24 LYS H 1 24 LYS HA . . 3.000 2.899 2.868 2.914 . 0 0 "[ . 1 . 2]" 1
109 1 21 GLU HA 1 24 LYS H . . 4.000 3.049 2.916 3.284 . 0 0 "[ . 1 . 2]" 1
110 1 23 TRP HB3 1 24 LYS H . . 5.500 4.469 4.295 4.531 . 0 0 "[ . 1 . 2]" 1
111 1 24 LYS H 1 24 LYS HB2 . . 3.500 2.300 2.247 2.369 . 0 0 "[ . 1 . 2]" 1
112 1 24 LYS H 1 24 LYS HB3 . . 3.500 3.501 3.469 3.527 0.027 13 0 "[ . 1 . 2]" 1
113 1 25 CYS H 1 26 ASP H . . 4.000 2.844 2.455 3.159 . 0 0 "[ . 1 . 2]" 1
114 1 25 CYS H 1 25 CYS HA . . 3.000 2.235 2.075 2.313 . 0 0 "[ . 1 . 2]" 1
115 1 24 LYS HA 1 25 CYS H . . 3.000 2.126 1.993 2.220 . 0 0 "[ . 1 . 2]" 1
116 1 25 CYS H 1 36 ASP HB3 . . 4.500 3.923 3.605 4.316 . 0 0 "[ . 1 . 2]" 1
117 1 24 LYS HB2 1 25 CYS H . . 5.500 4.316 4.037 4.522 . 0 0 "[ . 1 . 2]" 1
118 1 25 CYS H 1 37 GLU HB3 . . 5.500 5.608 5.515 5.685 0.185 17 0 "[ . 1 . 2]" 1
119 1 25 CYS H 1 41 LEU HG . . 6.200 6.347 6.263 6.436 0.236 8 0 "[ . 1 . 2]" 1
120 1 24 LYS HG3 1 25 CYS H . . 5.000 5.037 4.858 5.151 0.151 1 0 "[ . 1 . 2]" 1
121 1 26 ASP H 1 27 GLY H . . 3.000 2.204 2.057 2.359 . 0 0 "[ . 1 . 2]" 1
122 1 26 ASP H 1 28 ASP H . . 5.000 3.601 2.823 4.082 . 0 0 "[ . 1 . 2]" 1
123 1 26 ASP H 1 26 ASP HA . . 3.000 2.964 2.926 3.000 . 0 0 "[ . 1 . 2]" 1
124 1 25 CYS HA 1 26 ASP H . . 3.500 2.727 2.424 3.200 . 0 0 "[ . 1 . 2]" 1
125 1 26 ASP H 1 27 GLY HA2 . . 5.000 4.538 4.428 4.684 . 0 0 "[ . 1 . 2]" 1
126 1 26 ASP H 1 27 GLY HA3 . . 5.000 4.947 4.832 5.058 0.058 20 0 "[ . 1 . 2]" 1
127 1 25 CYS HB3 1 26 ASP H . . 5.500 4.580 4.502 4.658 . 0 0 "[ . 1 . 2]" 1
128 1 26 ASP HA 1 27 GLY H . . 4.000 3.500 3.382 3.599 . 0 0 "[ . 1 . 2]" 1
129 1 27 GLY H 1 43 HIS HA . . 4.700 4.863 4.793 4.949 0.249 19 0 "[ . 1 . 2]" 1
130 1 27 GLY H 1 27 GLY HA2 . . 3.000 2.380 2.282 2.484 . 0 0 "[ . 1 . 2]" 1
131 1 27 GLY H 1 27 GLY HA3 . . 3.000 2.975 2.907 3.006 0.006 11 0 "[ . 1 . 2]" 1
132 1 26 ASP HB2 1 27 GLY H . . 5.000 4.135 3.719 4.532 . 0 0 "[ . 1 . 2]" 1
133 1 26 ASP HB3 1 27 GLY H . . 5.000 4.081 3.321 4.636 . 0 0 "[ . 1 . 2]" 1
134 1 26 ASP HA 1 28 ASP H . . 5.000 4.703 4.346 5.028 0.028 4 0 "[ . 1 . 2]" 1
135 1 27 GLY H 1 28 ASP H . . 4.000 2.519 2.203 2.922 . 0 0 "[ . 1 . 2]" 1
136 1 28 ASP H 1 28 ASP HA . . 3.000 2.970 2.932 2.997 . 0 0 "[ . 1 . 2]" 1
137 1 27 GLY HA2 1 28 ASP H . . 5.000 3.418 3.225 3.613 . 0 0 "[ . 1 . 2]" 1
138 1 28 ASP H 1 28 ASP HB2 . . 3.500 2.903 2.407 3.260 . 0 0 "[ . 1 . 2]" 1
139 1 28 ASP HA 1 29 ASN H . . 3.000 2.072 1.941 2.185 . 0 0 "[ . 1 . 2]" 1
140 1 29 ASN H 1 29 ASN HA . . 3.000 2.833 2.638 2.945 . 0 0 "[ . 1 . 2]" 1
141 1 29 ASN H 1 29 ASN HB2 . . 3.500 3.002 2.617 3.584 0.084 8 0 "[ . 1 . 2]" 1
142 1 29 ASN H 1 29 ASN HB3 . . 3.500 3.529 2.812 3.632 0.132 6 0 "[ . 1 . 2]" 1
143 1 28 ASP HB2 1 29 ASN H . . 5.500 3.985 3.789 4.384 . 0 0 "[ . 1 . 2]" 1
144 1 30 ASP H 1 31 CYS H . . 3.250 2.807 2.425 3.459 0.209 1 0 "[ . 1 . 2]" 1
145 1 30 ASP H 1 30 ASP HA . . 3.000 2.629 2.190 2.887 . 0 0 "[ . 1 . 2]" 1
146 1 30 ASP H 1 31 CYS HA . . 5.600 5.393 5.102 5.756 0.156 19 0 "[ . 1 . 2]" 1
147 1 30 ASP H 1 31 CYS HB3 . . 5.500 4.644 4.127 5.408 . 0 0 "[ . 1 . 2]" 1
148 1 29 ASN HB2 1 30 ASP H . . 5.500 3.743 2.288 4.428 . 0 0 "[ . 1 . 2]" 1
149 1 30 ASP H 1 30 ASP HB2 . . 3.500 3.307 2.238 3.491 . 0 0 "[ . 1 . 2]" 1
150 1 28 ASP HB2 1 30 ASP H . . 5.500 4.714 3.599 5.329 . 0 0 "[ . 1 . 2]" 1
151 1 30 ASP H 1 37 GLU HG2 . . 5.500 4.288 3.261 5.603 0.103 1 0 "[ . 1 . 2]" 1
152 1 30 ASP H 1 37 GLU HG3 . . 5.500 4.350 3.638 5.525 0.025 1 0 "[ . 1 . 2]" 1
153 1 33 ASP H 1 34 ASN H . . 3.000 2.276 2.224 2.372 . 0 0 "[ . 1 . 2]" 1
154 1 33 ASP H 1 33 ASP HA . . 3.000 2.950 2.920 2.997 . 0 0 "[ . 1 . 2]" 1
155 1 31 CYS HA 1 33 ASP H . . 5.000 3.968 3.610 4.066 . 0 0 "[ . 1 . 2]" 1
156 1 32 LEU HA 1 33 ASP H . . 5.000 3.471 3.420 3.508 . 0 0 "[ . 1 . 2]" 1
157 1 31 CYS HB3 1 33 ASP H . . 3.500 3.554 3.414 3.676 0.176 8 0 "[ . 1 . 2]" 1
158 1 33 ASP H 1 33 ASP HB3 . . 3.500 2.114 1.976 2.904 . 0 0 "[ . 1 . 2]" 1
159 1 32 LEU HB2 1 33 ASP H . . 5.500 4.326 4.233 4.372 . 0 0 "[ . 1 . 2]" 1
160 1 32 LEU HB3 1 33 ASP H . . 5.500 3.697 3.306 3.831 . 0 0 "[ . 1 . 2]" 1
161 1 32 LEU QD 1 33 ASP H . . 6.500 3.503 3.307 4.260 . 0 0 "[ . 1 . 2]" 1
162 1 34 ASN H 1 35 SER H . . 5.000 3.220 3.055 3.966 . 0 0 "[ . 1 . 2]" 1
163 1 31 CYS HB2 1 35 SER H . . 5.500 3.317 3.094 3.471 . 0 0 "[ . 1 . 2]" 1
164 1 31 CYS HB3 1 35 SER H . . 4.500 2.302 2.068 2.590 . 0 0 "[ . 1 . 2]" 1
165 1 34 ASN HB2 1 35 SER H . . 5.500 4.622 4.439 4.700 . 0 0 "[ . 1 . 2]" 1
166 1 34 ASN HB3 1 35 SER H . . 5.500 4.463 4.094 4.609 . 0 0 "[ . 1 . 2]" 1
167 1 35 SER H 1 36 ASP H . . 4.000 2.225 1.950 2.346 . 0 0 "[ . 1 . 2]" 1
168 1 31 CYS H 1 36 ASP H . . 5.000 4.767 4.378 5.060 0.060 8 0 "[ . 1 . 2]" 1
169 1 11 PHE HZ 1 36 ASP H . . 5.500 2.269 1.976 2.486 . 0 0 "[ . 1 . 2]" 1
170 1 36 ASP H 1 37 GLU H . . 3.000 2.858 2.600 3.041 0.041 10 0 "[ . 1 . 2]" 1
171 1 36 ASP H 1 38 ALA H . . 5.000 4.150 4.038 4.332 . 0 0 "[ . 1 . 2]" 1
172 1 35 SER HA 1 36 ASP H . . 4.000 3.514 3.416 3.638 . 0 0 "[ . 1 . 2]" 1
173 1 36 ASP H 1 36 ASP HA . . 3.000 2.728 2.635 2.787 . 0 0 "[ . 1 . 2]" 1
174 1 31 CYS HB2 1 36 ASP H . . 5.500 3.686 3.383 3.892 . 0 0 "[ . 1 . 2]" 1
175 1 31 CYS HB3 1 36 ASP H . . 3.500 3.550 3.331 3.655 0.155 20 0 "[ . 1 . 2]" 1
176 1 36 ASP H 1 37 GLU HG3 . . 5.750 5.894 5.741 5.982 0.232 10 0 "[ . 1 . 2]" 1
177 1 36 ASP H 1 38 ALA MB . . 6.500 5.001 4.714 5.254 . 0 0 "[ . 1 . 2]" 1
178 1 36 ASP H 1 41 LEU MD1 . . 6.500 3.436 3.232 3.845 . 0 0 "[ . 1 . 2]" 1
179 1 36 ASP H 1 41 LEU MD2 . . 6.500 4.433 4.079 4.720 . 0 0 "[ . 1 . 2]" 1
180 1 37 GLU H 1 38 ALA H . . 3.000 3.072 2.999 3.165 0.165 8 0 "[ . 1 . 2]" 1
181 1 35 SER HA 1 37 GLU H . . 5.000 4.844 4.620 5.050 0.050 18 0 "[ . 1 . 2]" 1
182 1 35 SER QB 1 37 GLU H . . 5.000 4.706 4.426 4.889 . 0 0 "[ . 1 . 2]" 1
183 1 36 ASP HA 1 37 GLU H . . 5.000 3.492 3.405 3.567 . 0 0 "[ . 1 . 2]" 1
184 1 36 ASP HB3 1 37 GLU H . . 5.500 3.688 3.590 3.914 . 0 0 "[ . 1 . 2]" 1
185 1 37 GLU H 1 37 GLU HG3 . . 3.500 3.411 3.306 3.545 0.045 1 0 "[ . 1 . 2]" 1
186 1 37 GLU H 1 38 ALA MB . . 5.500 4.556 4.442 4.726 . 0 0 "[ . 1 . 2]" 1
187 1 37 GLU H 1 37 GLU HB3 . . 3.500 3.570 3.535 3.620 0.120 1 0 "[ . 1 . 2]" 1
188 1 37 GLU H 1 41 LEU MD2 . . 6.500 4.789 4.432 5.141 . 0 0 "[ . 1 . 2]" 1
189 1 38 ALA H 1 40 ALA MB . . 6.500 4.619 4.496 4.917 . 0 0 "[ . 1 . 2]" 1
190 1 40 ALA H 1 41 LEU H . . 4.000 2.018 1.953 2.060 . 0 0 "[ . 1 . 2]" 1
191 1 39 PRO HA 1 40 ALA H . . 3.000 2.956 2.896 3.001 0.001 5 0 "[ . 1 . 2]" 1
192 1 40 ALA H 1 40 ALA HA . . 3.000 2.976 2.969 2.992 . 0 0 "[ . 1 . 2]" 1
193 1 40 ALA H 1 43 HIS HB2 . . 5.000 5.053 4.934 5.208 0.208 10 0 "[ . 1 . 2]" 1
194 1 38 ALA MB 1 40 ALA H . . 5.500 2.987 2.848 3.120 . 0 0 "[ . 1 . 2]" 1
195 1 40 ALA H 1 41 LEU MD2 . . 6.500 5.805 5.637 5.896 . 0 0 "[ . 1 . 2]" 1
196 1 41 LEU H 1 42 CYS H . . 3.000 2.856 2.797 2.983 . 0 0 "[ . 1 . 2]" 1
197 1 41 LEU H 1 41 LEU HA . . 3.000 2.967 2.956 2.984 . 0 0 "[ . 1 . 2]" 1
198 1 41 LEU H 1 41 LEU HB2 . . 3.500 2.873 2.791 2.972 . 0 0 "[ . 1 . 2]" 1
199 1 41 LEU H 1 41 LEU HB3 . . 3.500 2.643 2.441 2.766 . 0 0 "[ . 1 . 2]" 1
200 1 38 ALA MB 1 41 LEU H . . 4.500 3.936 3.795 4.108 . 0 0 "[ . 1 . 2]" 1
201 1 40 ALA H 1 42 CYS H . . 4.250 4.421 4.387 4.475 0.225 7 0 "[ . 1 . 2]" 1
202 1 41 LEU HA 1 42 CYS H . . 5.000 3.715 3.686 3.749 . 0 0 "[ . 1 . 2]" 1
203 1 42 CYS H 1 42 CYS HB3 . . 3.500 2.782 2.648 2.973 . 0 0 "[ . 1 . 2]" 1
204 1 41 LEU HB2 1 42 CYS H . . 3.500 3.607 3.585 3.636 0.136 8 0 "[ . 1 . 2]" 1
205 1 38 ALA MB 1 42 CYS H . . 6.500 5.039 4.947 5.129 . 0 0 "[ . 1 . 2]" 1
206 1 41 LEU HG 1 42 CYS H . . 5.500 4.089 3.844 4.286 . 0 0 "[ . 1 . 2]" 1
207 1 41 LEU MD2 1 42 CYS H . . 6.500 2.434 2.057 2.675 . 0 0 "[ . 1 . 2]" 1
208 1 44 GLN HA 1 45 HIS H . . 5.000 2.589 2.124 3.607 . 0 0 "[ . 1 . 2]" 1
209 1 44 GLN HB2 1 45 HIS H . . 6.500 4.170 2.609 4.686 . 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 213
_Distance_constraint_stats_list.Viol_count 789
_Distance_constraint_stats_list.Viol_total 1484.458
_Distance_constraint_stats_list.Viol_max 0.397
_Distance_constraint_stats_list.Viol_rms 0.0488
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0174
_Distance_constraint_stats_list.Viol_average_violations_only 0.0941
_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 4 PRO 1.770 0.146 7 0 "[ . 1 . 2]"
1 5 GLN 1.770 0.146 7 0 "[ . 1 . 2]"
1 6 CYS 3.148 0.189 16 0 "[ . 1 . 2]"
1 7 GLN 2.185 0.173 8 0 "[ . 1 . 2]"
1 9 GLY 2.653 0.332 20 0 "[ . 1 . 2]"
1 10 GLU 6.996 0.332 20 0 "[ . 1 . 2]"
1 11 PHE 1.688 0.119 13 0 "[ . 1 . 2]"
1 12 ALA 1.988 0.127 18 0 "[ . 1 . 2]"
1 13 CYS 2.987 0.127 18 0 "[ . 1 . 2]"
1 14 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 ASN 3.268 0.223 8 0 "[ . 1 . 2]"
1 16 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 ARG 2.053 0.175 17 0 "[ . 1 . 2]"
1 18 CYS 9.000 0.234 14 0 "[ . 1 . 2]"
1 19 ILE 1.812 0.393 10 0 "[ . 1 . 2]"
1 20 GLN 0.024 0.024 10 0 "[ . 1 . 2]"
1 21 GLU 7.288 0.249 20 0 "[ . 1 . 2]"
1 22 ARG 5.935 0.253 12 0 "[ . 1 . 2]"
1 23 TRP 3.475 0.393 10 0 "[ . 1 . 2]"
1 24 LYS 7.113 0.337 20 0 "[ . 1 . 2]"
1 25 CYS 3.944 0.297 19 0 "[ . 1 . 2]"
1 26 ASP 6.923 0.279 20 0 "[ . 1 . 2]"
1 27 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 ASP 0.838 0.177 17 0 "[ . 1 . 2]"
1 29 ASN 7.831 0.306 14 0 "[ . 1 . 2]"
1 30 ASP 3.808 0.334 8 0 "[ . 1 . 2]"
1 31 CYS 8.226 0.306 14 0 "[ . 1 . 2]"
1 32 LEU 2.188 0.138 8 0 "[ . 1 . 2]"
1 33 ASP 3.594 0.232 18 0 "[ . 1 . 2]"
1 34 ASN 5.481 0.232 18 0 "[ . 1 . 2]"
1 35 SER 10.343 0.397 5 0 "[ . 1 . 2]"
1 36 ASP 7.167 0.337 20 0 "[ . 1 . 2]"
1 37 GLU 12.614 0.397 5 0 "[ . 1 . 2]"
1 38 ALA 1.689 0.152 18 0 "[ . 1 . 2]"
1 39 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 LEU 0.320 0.083 19 0 "[ . 1 . 2]"
1 42 CYS 0.825 0.110 19 0 "[ . 1 . 2]"
1 43 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 4 PRO HA 1 5 GLN HB2 . . 4.500 4.588 4.480 4.646 0.146 7 0 "[ . 1 . 2]" 2
2 1 4 PRO HB3 1 9 GLY H . . 5.500 3.864 2.217 4.402 . 0 0 "[ . 1 . 2]" 2
3 1 6 CYS H 1 6 CYS HA . . 3.000 2.716 2.185 3.005 0.005 6 0 "[ . 1 . 2]" 2
4 1 6 CYS HA 1 18 CYS HB2 . . 3.500 2.869 2.297 3.128 . 0 0 "[ . 1 . 2]" 2
5 1 6 CYS HA 1 18 CYS HB3 . . 3.500 3.536 3.243 3.689 0.189 16 0 "[ . 1 . 2]" 2
6 1 6 CYS HA 1 7 GLN HG2 . . 4.500 4.587 4.510 4.673 0.173 8 0 "[ . 1 . 2]" 2
7 1 6 CYS HB2 1 18 CYS HB2 . . 4.000 2.145 2.019 2.575 . 0 0 "[ . 1 . 2]" 2
8 1 6 CYS HB2 1 10 GLU HB3 . . 5.000 2.785 2.475 3.287 . 0 0 "[ . 1 . 2]" 2
9 1 7 GLN HA 1 7 GLN HG2 . . 3.500 2.786 2.555 2.888 . 0 0 "[ . 1 . 2]" 2
10 1 7 GLN HA 1 7 GLN HG3 . . 3.500 3.513 3.443 3.560 0.060 13 0 "[ . 1 . 2]" 2
11 1 7 GLN H 1 7 GLN HG2 . . 4.000 3.768 3.526 4.000 . 15 0 "[ . 1 . 2]" 2
12 1 9 GLY HA3 1 10 GLU H . . 4.000 3.576 3.114 3.644 . 0 0 "[ . 1 . 2]" 2
13 1 10 GLU H 1 10 GLU HA . . 3.000 2.979 2.866 3.019 0.019 10 0 "[ . 1 . 2]" 2
14 1 10 GLU HA 1 20 GLN HA . . 3.500 3.193 2.934 3.420 . 0 0 "[ . 1 . 2]" 2
15 1 10 GLU HA 1 21 GLU HA . . 4.000 3.699 3.494 3.890 . 0 0 "[ . 1 . 2]" 2
16 1 10 GLU HA 1 10 GLU HG2 . . 3.500 2.955 2.868 3.058 . 0 0 "[ . 1 . 2]" 2
17 1 10 GLU HA 1 10 GLU HG3 . . 4.000 3.761 3.719 3.794 . 0 0 "[ . 1 . 2]" 2
18 1 7 GLN H 1 10 GLU HB2 . . 5.500 2.411 2.156 3.077 . 0 0 "[ . 1 . 2]" 2
19 1 6 CYS HB2 1 10 GLU HB2 . . 3.500 2.840 2.340 3.354 . 0 0 "[ . 1 . 2]" 2
20 1 10 GLU HB2 1 18 CYS HB2 . . 5.000 4.664 4.192 4.927 . 0 0 "[ . 1 . 2]" 2
21 1 7 GLN H 1 10 GLU HG2 . . 5.500 3.137 2.686 3.838 . 0 0 "[ . 1 . 2]" 2
22 1 9 GLY HA2 1 10 GLU HG2 . . 5.500 4.486 4.377 4.840 . 0 0 "[ . 1 . 2]" 2
23 1 10 GLU HG2 1 20 GLN HA . . 4.500 4.305 4.170 4.407 . 0 0 "[ . 1 . 2]" 2
24 1 9 GLY HA3 1 10 GLU HG2 . . 5.500 3.854 3.608 4.041 . 0 0 "[ . 1 . 2]" 2
25 1 7 GLN HB2 1 10 GLU HG2 . . 5.000 2.604 2.276 3.217 . 0 0 "[ . 1 . 2]" 2
26 1 10 GLU HG3 1 11 PHE H . . 5.000 4.583 4.484 4.704 . 0 0 "[ . 1 . 2]" 2
27 1 7 GLN H 1 10 GLU HG3 . . 5.500 2.339 1.836 3.554 . 0 0 "[ . 1 . 2]" 2
28 1 10 GLU H 1 10 GLU HG3 . . 4.500 4.012 3.124 4.258 . 0 0 "[ . 1 . 2]" 2
29 1 9 GLY HA2 1 10 GLU HG3 . . 6.000 6.051 5.855 6.332 0.332 20 0 "[ . 1 . 2]" 2
30 1 10 GLU HG3 1 20 GLN HA . . 4.500 3.877 3.683 4.103 . 0 0 "[ . 1 . 2]" 2
31 1 9 GLY HA3 1 10 GLU HG3 . . 5.500 5.558 5.288 5.707 0.207 10 0 "[ . 1 . 2]" 2
32 1 10 GLU HG3 1 18 CYS HB2 . . 5.500 5.589 5.509 5.665 0.165 8 0 "[ . 1 . 2]" 2
33 1 7 GLN HB2 1 10 GLU HG3 . . 5.000 2.472 2.265 3.128 . 0 0 "[ . 1 . 2]" 2
34 1 11 PHE HA 1 12 ALA H . . 3.000 2.020 1.985 2.303 . 0 0 "[ . 1 . 2]" 2
35 1 11 PHE HA 1 12 ALA MB . . 5.500 3.939 3.850 4.215 . 0 0 "[ . 1 . 2]" 2
36 1 11 PHE HB2 1 19 ILE H . . 5.500 5.175 5.091 5.593 0.093 17 0 "[ . 1 . 2]" 2
37 1 11 PHE HB2 1 21 GLU H . . 5.500 4.687 4.441 5.141 . 0 0 "[ . 1 . 2]" 2
38 1 11 PHE HB2 1 12 ALA H . . 4.500 4.036 3.856 4.134 . 0 0 "[ . 1 . 2]" 2
39 1 11 PHE HB2 1 11 PHE QE . . 5.000 4.567 4.499 4.593 . 0 0 "[ . 1 . 2]" 2
40 1 10 GLU HA 1 11 PHE HB2 . . 5.500 4.397 4.230 4.601 . 0 0 "[ . 1 . 2]" 2
41 1 11 PHE HB2 1 21 GLU HA . . 3.500 2.908 2.714 3.327 . 0 0 "[ . 1 . 2]" 2
42 1 11 PHE HB3 1 21 GLU H . . 5.500 4.453 4.278 4.582 . 0 0 "[ . 1 . 2]" 2
43 1 10 GLU HA 1 11 PHE HB3 . . 5.500 4.559 4.213 4.747 . 0 0 "[ . 1 . 2]" 2
44 1 11 PHE HB3 1 21 GLU HA . . 3.500 3.450 3.089 3.559 0.059 13 0 "[ . 1 . 2]" 2
45 1 12 ALA HA 1 18 CYS HA . . 3.000 2.977 2.479 3.073 0.073 4 0 "[ . 1 . 2]" 2
46 1 12 ALA MB 1 13 CYS H . . 4.500 3.320 2.593 3.445 . 0 0 "[ . 1 . 2]" 2
47 1 6 CYS H 1 12 ALA MB . . 6.500 4.868 3.367 5.462 . 0 0 "[ . 1 . 2]" 2
48 1 12 ALA MB 1 18 CYS HA . . 5.500 4.159 2.628 4.387 . 0 0 "[ . 1 . 2]" 2
49 1 13 CYS HB2 1 36 ASP H . . 5.500 5.549 5.466 5.612 0.112 8 0 "[ . 1 . 2]" 2
50 1 13 CYS HB2 1 14 ALA H . . 4.500 4.356 4.286 4.430 . 0 0 "[ . 1 . 2]" 2
51 1 13 CYS HB2 1 35 SER H . . 6.000 5.473 5.170 5.987 . 0 0 "[ . 1 . 2]" 2
52 1 13 CYS HB2 1 31 CYS H . . 5.500 5.027 4.693 5.310 . 0 0 "[ . 1 . 2]" 2
53 1 12 ALA HA 1 13 CYS HB2 . . 4.500 4.560 4.115 4.627 0.127 18 0 "[ . 1 . 2]" 2
54 1 13 CYS HB2 1 31 CYS HB2 . . 4.000 2.828 2.671 3.031 . 0 0 "[ . 1 . 2]" 2
55 1 13 CYS HB2 1 17 ARG QB . . 5.000 2.627 2.476 2.787 . 0 0 "[ . 1 . 2]" 2
56 1 13 CYS HB2 1 17 ARG QG . . 7.000 3.488 3.273 3.784 . 0 0 "[ . 1 . 2]" 2
57 1 12 ALA MB 1 13 CYS HB2 . . 7.000 5.361 4.871 5.441 . 0 0 "[ . 1 . 2]" 2
58 1 14 ALA HA 1 16 SER H . . 4.000 3.678 3.429 3.790 . 0 0 "[ . 1 . 2]" 2
59 1 13 CYS HB3 1 15 ASN HB3 . . 4.000 3.954 3.406 4.090 0.090 7 0 "[ . 1 . 2]" 2
60 1 15 ASN HB3 1 31 CYS HB2 . . 5.500 5.565 5.496 5.723 0.223 8 0 "[ . 1 . 2]" 2
61 1 14 ALA MB 1 15 ASN HB3 . . 7.000 5.265 5.056 5.342 . 0 0 "[ . 1 . 2]" 2
62 1 17 ARG HA 1 18 CYS HA . . 5.000 4.333 4.291 4.368 . 0 0 "[ . 1 . 2]" 2
63 1 17 ARG HA 1 18 CYS HB3 . . 4.500 4.465 4.393 4.524 0.024 15 0 "[ . 1 . 2]" 2
64 1 11 PHE H 1 18 CYS HA . . 5.000 4.649 4.564 4.956 . 0 0 "[ . 1 . 2]" 2
65 1 18 CYS H 1 18 CYS HA . . 3.000 2.971 2.950 3.001 0.001 17 0 "[ . 1 . 2]" 2
66 1 6 CYS HB2 1 18 CYS HA . . 5.500 3.514 3.117 3.970 . 0 0 "[ . 1 . 2]" 2
67 1 6 CYS HB3 1 18 CYS HA . . 5.500 5.137 4.804 5.493 . 0 0 "[ . 1 . 2]" 2
68 1 17 ARG QB 1 18 CYS HA . . 6.500 4.065 3.950 4.149 . 0 0 "[ . 1 . 2]" 2
69 1 10 GLU HB3 1 18 CYS HA . . 5.500 5.165 5.007 5.366 . 0 0 "[ . 1 . 2]" 2
70 1 17 ARG QG 1 18 CYS HA . . 6.500 5.889 5.795 5.961 . 0 0 "[ . 1 . 2]" 2
71 1 18 CYS HA 1 19 ILE HG13 . . 5.500 5.517 5.192 5.610 0.110 1 0 "[ . 1 . 2]" 2
72 1 18 CYS HA 1 19 ILE MD . . 5.500 3.023 2.720 3.191 . 0 0 "[ . 1 . 2]" 2
73 1 18 CYS HB2 1 19 ILE H . . 4.500 3.304 3.013 3.466 . 0 0 "[ . 1 . 2]" 2
74 1 18 CYS HB2 1 19 ILE HA . . 5.500 4.972 4.815 5.059 . 0 0 "[ . 1 . 2]" 2
75 1 12 ALA HA 1 18 CYS HB2 . . 5.500 4.237 3.745 4.498 . 0 0 "[ . 1 . 2]" 2
76 1 17 ARG HA 1 18 CYS HB2 . . 5.500 5.600 5.554 5.675 0.175 17 0 "[ . 1 . 2]" 2
77 1 6 CYS HB3 1 18 CYS HB2 . . 5.000 3.664 3.566 3.896 . 0 0 "[ . 1 . 2]" 2
78 1 10 GLU HB3 1 18 CYS HB2 . . 4.500 4.626 4.549 4.734 0.234 14 0 "[ . 1 . 2]" 2
79 1 18 CYS HB2 1 19 ILE MD . . 7.000 4.796 4.501 4.948 . 0 0 "[ . 1 . 2]" 2
80 1 19 ILE HA 1 19 ILE HG12 . . 4.500 3.703 3.687 3.721 . 0 0 "[ . 1 . 2]" 2
81 1 19 ILE HA 1 19 ILE HG13 . . 4.500 4.286 4.270 4.303 . 0 0 "[ . 1 . 2]" 2
82 1 19 ILE HA 1 19 ILE MD . . 4.500 3.745 3.690 3.798 . 0 0 "[ . 1 . 2]" 2
83 1 19 ILE HB 1 20 GLN H . . 3.500 2.315 2.122 2.538 . 0 0 "[ . 1 . 2]" 2
84 1 19 ILE HB 1 23 TRP HD1 . . 5.000 4.784 3.964 5.393 0.393 10 0 "[ . 1 . 2]" 2
85 1 19 ILE HB 1 23 TRP HZ2 . . 6.000 5.047 4.111 5.776 . 0 0 "[ . 1 . 2]" 2
86 1 19 ILE H 1 19 ILE HG12 . . 4.500 2.444 2.354 2.562 . 0 0 "[ . 1 . 2]" 2
87 1 19 ILE HG12 1 20 GLN H . . 5.500 3.999 3.576 4.164 . 0 0 "[ . 1 . 2]" 2
88 1 12 ALA H 1 19 ILE HG12 . . 5.500 5.324 5.213 5.470 . 0 0 "[ . 1 . 2]" 2
89 1 11 PHE HD1 1 19 ILE HG12 . . 6.000 4.948 4.830 5.214 . 0 0 "[ . 1 . 2]" 2
90 1 11 PHE HD2 1 19 ILE HG12 . . 5.000 2.429 2.319 2.510 . 0 0 "[ . 1 . 2]" 2
91 1 11 PHE HB2 1 19 ILE HG12 . . 5.000 4.055 3.861 4.693 . 0 0 "[ . 1 . 2]" 2
92 1 11 PHE HB3 1 19 ILE HG12 . . 4.000 2.447 2.218 3.207 . 0 0 "[ . 1 . 2]" 2
93 1 11 PHE H 1 20 GLN HA . . 4.000 2.960 2.737 3.133 . 0 0 "[ . 1 . 2]" 2
94 1 20 GLN HA 1 20 GLN QG . . 4.000 3.393 3.339 3.527 . 0 0 "[ . 1 . 2]" 2
95 1 10 GLU HB2 1 20 GLN HA . . 4.500 4.164 3.728 4.425 . 0 0 "[ . 1 . 2]" 2
96 1 20 GLN QG 1 21 GLU H . . 5.500 3.858 3.458 4.000 . 0 0 "[ . 1 . 2]" 2
97 1 11 PHE HD2 1 20 GLN QG . . 6.000 5.800 5.405 6.024 0.024 10 0 "[ . 1 . 2]" 2
98 1 19 ILE HA 1 20 GLN QG . . 5.500 4.112 3.769 5.270 . 0 0 "[ . 1 . 2]" 2
99 1 11 PHE H 1 21 GLU HA . . 4.000 4.055 3.979 4.119 0.119 13 0 "[ . 1 . 2]" 2
100 1 21 GLU H 1 21 GLU HA . . 3.000 2.798 2.758 2.846 . 0 0 "[ . 1 . 2]" 2
101 1 21 GLU HA 1 22 ARG H . . 3.500 3.466 3.388 3.557 0.057 20 0 "[ . 1 . 2]" 2
102 1 21 GLU HA 1 23 TRP H . . 4.000 3.346 3.277 3.502 . 0 0 "[ . 1 . 2]" 2
103 1 11 PHE HA 1 21 GLU HA . . 5.000 4.737 4.539 5.076 0.076 17 0 "[ . 1 . 2]" 2
104 1 21 GLU HA 1 21 GLU HG2 . . 3.500 3.579 3.524 3.657 0.157 4 0 "[ . 1 . 2]" 2
105 1 21 GLU HA 1 21 GLU HG3 . . 3.500 2.643 2.547 2.916 . 0 0 "[ . 1 . 2]" 2
106 1 21 GLU HA 1 24 LYS HD3 . . 3.500 3.314 2.404 3.591 0.091 1 0 "[ . 1 . 2]" 2
107 1 21 GLU HA 1 24 LYS HB3 . . 4.500 4.586 4.453 4.677 0.177 20 0 "[ . 1 . 2]" 2
108 1 21 GLU HA 1 24 LYS HG2 . . 3.750 3.854 3.772 3.999 0.249 20 0 "[ . 1 . 2]" 2
109 1 22 ARG HA 1 23 TRP HA . . 5.000 4.697 4.592 4.741 . 0 0 "[ . 1 . 2]" 2
110 1 22 ARG HA 1 22 ARG HD3 . . 4.500 4.555 4.257 4.677 0.177 20 0 "[ . 1 . 2]" 2
111 1 20 GLN QG 1 22 ARG HA . . 5.500 4.865 4.165 5.145 . 0 0 "[ . 1 . 2]" 2
112 1 22 ARG HA 1 22 ARG HG2 . . 3.500 3.376 3.116 3.665 0.165 10 0 "[ . 1 . 2]" 2
113 1 22 ARG HA 1 22 ARG HG3 . . 4.500 2.904 2.737 3.274 . 0 0 "[ . 1 . 2]" 2
114 1 22 ARG HB2 1 23 TRP HD1 . . 6.000 3.825 3.641 4.669 . 0 0 "[ . 1 . 2]" 2
115 1 22 ARG HB2 1 22 ARG HD3 . . 4.000 2.700 2.310 2.995 . 0 0 "[ . 1 . 2]" 2
116 1 22 ARG HG3 1 23 TRP HD1 . . 5.500 3.750 2.479 4.528 . 0 0 "[ . 1 . 2]" 2
117 1 22 ARG HG3 1 23 TRP HA . . 5.500 4.576 4.051 4.809 . 0 0 "[ . 1 . 2]" 2
118 1 22 ARG H 1 22 ARG HD2 . . 5.500 5.531 5.283 5.744 0.244 14 0 "[ . 1 . 2]" 2
119 1 22 ARG HA 1 22 ARG HD2 . . 5.500 4.750 4.520 5.216 . 0 0 "[ . 1 . 2]" 2
120 1 22 ARG HB2 1 22 ARG HD2 . . 4.000 3.151 2.781 3.749 . 0 0 "[ . 1 . 2]" 2
121 1 22 ARG HB3 1 22 ARG HD2 . . 4.000 3.495 3.308 3.775 . 0 0 "[ . 1 . 2]" 2
122 1 23 TRP HA 1 23 TRP HE1 . . 5.500 5.339 4.676 5.562 0.062 3 0 "[ . 1 . 2]" 2
123 1 23 TRP HA 1 23 TRP HD1 . . 3.500 3.267 2.303 3.637 0.137 3 0 "[ . 1 . 2]" 2
124 1 23 TRP HA 1 26 ASP HB3 . . 3.500 2.828 2.004 3.531 0.031 17 0 "[ . 1 . 2]" 2
125 1 22 ARG HG2 1 23 TRP HA . . 4.500 3.426 2.867 4.005 . 0 0 "[ . 1 . 2]" 2
126 1 22 ARG HB3 1 23 TRP HA . . 5.500 4.921 4.503 5.643 0.143 10 0 "[ . 1 . 2]" 2
127 1 23 TRP HB2 1 24 LYS H . . 5.500 3.685 3.416 3.827 . 0 0 "[ . 1 . 2]" 2
128 1 22 ARG HG2 1 23 TRP HB2 . . 5.000 4.945 4.407 5.156 0.156 2 0 "[ . 1 . 2]" 2
129 1 22 ARG HG2 1 23 TRP HB3 . . 5.000 4.959 4.551 5.253 0.253 12 0 "[ . 1 . 2]" 2
130 1 24 LYS HA 1 26 ASP H . . 4.000 3.972 3.566 4.178 0.178 17 0 "[ . 1 . 2]" 2
131 1 24 LYS HA 1 25 CYS HA . . 4.500 4.297 4.002 4.440 . 0 0 "[ . 1 . 2]" 2
132 1 24 LYS HA 1 24 LYS HG2 . . 3.500 2.612 2.429 2.690 . 0 0 "[ . 1 . 2]" 2
133 1 24 LYS HA 1 24 LYS HG3 . . 3.500 3.009 2.833 3.196 . 0 0 "[ . 1 . 2]" 2
134 1 24 LYS HB3 1 25 CYS H . . 5.500 3.555 2.975 3.978 . 0 0 "[ . 1 . 2]" 2
135 1 24 LYS HB3 1 24 LYS HE2 . . 5.000 3.353 2.278 3.714 . 0 0 "[ . 1 . 2]" 2
136 1 24 LYS HA 1 24 LYS HE3 . . 5.500 5.083 4.627 5.189 . 0 0 "[ . 1 . 2]" 2
137 1 25 CYS HB2 1 42 CYS HB2 . . 5.000 5.013 4.869 5.110 0.110 19 0 "[ . 1 . 2]" 2
138 1 25 CYS HB2 1 26 ASP HA . . 4.500 4.548 4.184 4.699 0.199 13 0 "[ . 1 . 2]" 2
139 1 23 TRP HA 1 26 ASP HB2 . . 4.500 3.844 2.718 4.648 0.148 8 0 "[ . 1 . 2]" 2
140 1 26 ASP HB2 1 37 GLU HG3 . . 6.500 6.649 6.528 6.779 0.279 20 0 "[ . 1 . 2]" 2
141 1 27 GLY HA3 1 28 ASP H . . 4.000 3.459 3.279 3.612 . 0 0 "[ . 1 . 2]" 2
142 1 28 ASP HA 1 29 ASN HB2 . . 5.500 5.012 4.563 5.551 0.051 8 0 "[ . 1 . 2]" 2
143 1 29 ASN HB2 1 31 CYS HA . . 6.200 6.361 5.349 6.498 0.298 4 0 "[ . 1 . 2]" 2
144 1 29 ASN HB2 1 32 LEU HB2 . . 5.000 4.958 4.676 5.110 0.110 3 0 "[ . 1 . 2]" 2
145 1 28 ASP HA 1 29 ASN HB3 . . 5.500 5.476 4.688 5.677 0.177 17 0 "[ . 1 . 2]" 2
146 1 29 ASN HB3 1 31 CYS HA . . 6.200 6.326 6.215 6.506 0.306 14 0 "[ . 1 . 2]" 2
147 1 29 ASN HB3 1 32 LEU HA . . 5.500 3.230 2.599 4.273 . 0 0 "[ . 1 . 2]" 2
148 1 30 ASP HB3 1 31 CYS H . . 4.500 3.513 2.005 3.872 . 0 0 "[ . 1 . 2]" 2
149 1 28 ASP H 1 30 ASP HB3 . . 5.500 4.369 4.166 4.683 . 0 0 "[ . 1 . 2]" 2
150 1 30 ASP HB3 1 37 GLU H . . 6.200 6.334 5.321 6.534 0.334 8 0 "[ . 1 . 2]" 2
151 1 26 ASP HB2 1 30 ASP HB3 . . 6.500 6.270 5.672 6.594 0.094 14 0 "[ . 1 . 2]" 2
152 1 28 ASP HB3 1 30 ASP HB3 . . 6.000 2.955 2.341 4.058 . 0 0 "[ . 1 . 2]" 2
153 1 32 LEU H 1 32 LEU HA . . 3.000 2.262 2.191 2.751 . 0 0 "[ . 1 . 2]" 2
154 1 32 LEU HA 1 32 LEU HB3 . . 3.000 2.729 2.676 3.031 0.031 8 0 "[ . 1 . 2]" 2
155 1 15 ASN HB3 1 32 LEU HB3 . . 5.000 4.986 3.253 5.105 0.105 1 0 "[ . 1 . 2]" 2
156 1 15 ASN H 1 33 ASP HB3 . . 3.500 2.957 2.596 3.615 0.115 8 0 "[ . 1 . 2]" 2
157 1 32 LEU HG 1 33 ASP HB3 . . 4.000 3.837 3.530 4.138 0.138 8 0 "[ . 1 . 2]" 2
158 1 34 ASN HA 1 36 ASP H . . 4.000 3.953 3.701 4.081 0.081 17 0 "[ . 1 . 2]" 2
159 1 34 ASN HA 1 35 SER H . . 4.000 2.314 2.192 2.482 . 0 0 "[ . 1 . 2]" 2
160 1 34 ASN H 1 34 ASN HA . . 3.000 2.230 2.182 2.267 . 0 0 "[ . 1 . 2]" 2
161 1 33 ASP H 1 34 ASN HA . . 4.250 4.409 4.267 4.482 0.232 18 0 "[ . 1 . 2]" 2
162 1 34 ASN HA 1 37 GLU H . . 4.000 3.693 3.166 4.010 0.010 20 0 "[ . 1 . 2]" 2
163 1 34 ASN HA 1 38 ALA H . . 5.000 5.057 4.499 5.152 0.152 18 0 "[ . 1 . 2]" 2
164 1 31 CYS HB2 1 34 ASN HA . . 4.500 4.440 4.069 4.633 0.133 1 0 "[ . 1 . 2]" 2
165 1 31 CYS HB3 1 34 ASN HA . . 4.500 2.787 2.450 2.956 . 0 0 "[ . 1 . 2]" 2
166 1 34 ASN HA 1 38 ALA MB . . 5.500 4.934 4.532 5.211 . 0 0 "[ . 1 . 2]" 2
167 1 35 SER H 1 35 SER HB2 . . 3.500 2.372 2.260 2.839 . 0 0 "[ . 1 . 2]" 2
168 1 35 SER H 1 35 SER HB3 . . 3.500 3.575 3.528 3.798 0.298 11 0 "[ . 1 . 2]" 2
169 1 35 SER HB3 1 38 ALA MB . . 5.500 4.974 4.288 5.225 . 0 0 "[ . 1 . 2]" 2
170 1 35 SER H 1 36 ASP HA . . 4.750 4.815 4.478 4.935 0.185 15 0 "[ . 1 . 2]" 2
171 1 36 ASP HA 1 38 ALA H . . 5.000 4.005 3.675 4.163 . 0 0 "[ . 1 . 2]" 2
172 1 36 ASP HA 1 41 LEU HB3 . . 5.500 2.123 1.927 2.364 . 0 0 "[ . 1 . 2]" 2
173 1 36 ASP HA 1 38 ALA MB . . 5.500 5.253 4.962 5.377 . 0 0 "[ . 1 . 2]" 2
174 1 24 LYS HG2 1 36 ASP HA . . 4.000 4.069 3.856 4.337 0.337 20 0 "[ . 1 . 2]" 2
175 1 36 ASP HA 1 41 LEU MD2 . . 4.500 2.158 1.982 2.626 . 0 0 "[ . 1 . 2]" 2
176 1 36 ASP H 1 36 ASP HB2 . . 3.500 3.403 3.350 3.496 . 0 0 "[ . 1 . 2]" 2
177 1 35 SER H 1 36 ASP HB2 . . 5.500 5.240 4.637 5.783 0.283 20 0 "[ . 1 . 2]" 2
178 1 36 ASP HB2 1 37 GLU H . . 4.500 2.935 2.540 3.849 . 0 0 "[ . 1 . 2]" 2
179 1 25 CYS HA 1 36 ASP HB2 . . 4.500 4.423 4.052 4.797 0.297 19 0 "[ . 1 . 2]" 2
180 1 36 ASP HB2 1 41 LEU MD1 . . 5.000 3.811 2.420 4.742 . 0 0 "[ . 1 . 2]" 2
181 1 36 ASP HB2 1 41 LEU MD2 . . 7.000 3.096 2.096 3.867 . 0 0 "[ . 1 . 2]" 2
182 1 36 ASP H 1 37 GLU HG2 . . 5.500 4.161 3.988 4.281 . 0 0 "[ . 1 . 2]" 2
183 1 37 GLU H 1 37 GLU HG2 . . 4.500 1.828 1.753 1.951 . 0 0 "[ . 1 . 2]" 2
184 1 37 GLU HG2 1 38 ALA H . . 5.500 4.703 4.566 4.835 . 0 0 "[ . 1 . 2]" 2
185 1 37 GLU HA 1 37 GLU HG2 . . 3.500 3.256 3.166 3.386 . 0 0 "[ . 1 . 2]" 2
186 1 35 SER HA 1 37 GLU HG2 . . 6.200 6.503 6.387 6.597 0.397 5 0 "[ . 1 . 2]" 2
187 1 38 ALA H 1 38 ALA HA . . 3.000 2.939 2.926 2.948 . 0 0 "[ . 1 . 2]" 2
188 1 38 ALA HA 1 39 PRO QD . . 4.000 2.090 2.065 2.111 . 0 0 "[ . 1 . 2]" 2
189 1 39 PRO HD3 1 40 ALA H . . 4.500 4.328 4.242 4.374 . 0 0 "[ . 1 . 2]" 2
190 1 38 ALA H 1 39 PRO HD3 . . 5.500 4.774 4.541 4.870 . 0 0 "[ . 1 . 2]" 2
191 1 38 ALA MB 1 39 PRO HD3 . . 5.000 3.671 3.448 3.968 . 0 0 "[ . 1 . 2]" 2
192 1 40 ALA HA 1 41 LEU H . . 4.000 3.507 3.496 3.514 . 0 0 "[ . 1 . 2]" 2
193 1 40 ALA MB 1 41 LEU H . . 4.500 2.859 2.807 2.893 . 0 0 "[ . 1 . 2]" 2
194 1 38 ALA H 1 41 LEU HB2 . . 5.500 4.870 4.593 5.169 . 0 0 "[ . 1 . 2]" 2
195 1 41 LEU HB3 1 42 CYS H . . 3.500 2.032 1.991 2.071 . 0 0 "[ . 1 . 2]" 2
196 1 38 ALA H 1 41 LEU HB3 . . 5.500 3.867 3.706 4.106 . 0 0 "[ . 1 . 2]" 2
197 1 41 LEU H 1 41 LEU HG . . 5.500 4.537 4.502 4.564 . 0 0 "[ . 1 . 2]" 2
198 1 41 LEU HG 1 42 CYS HA . . 5.500 5.357 4.866 5.583 0.083 19 0 "[ . 1 . 2]" 2
199 1 41 LEU HA 1 41 LEU MD1 . . 4.500 3.510 3.193 3.652 . 0 0 "[ . 1 . 2]" 2
200 1 24 LYS HA 1 41 LEU MD1 . . 5.500 3.956 3.694 4.379 . 0 0 "[ . 1 . 2]" 2
201 1 11 PHE HB2 1 41 LEU MD1 . . 6.000 3.656 3.166 3.785 . 0 0 "[ . 1 . 2]" 2
202 1 11 PHE HB3 1 41 LEU MD1 . . 5.000 4.773 4.415 4.876 . 0 0 "[ . 1 . 2]" 2
203 1 38 ALA H 1 41 LEU MD2 . . 5.500 5.035 4.679 5.226 . 0 0 "[ . 1 . 2]" 2
204 1 41 LEU MD2 1 42 CYS HA . . 5.500 3.685 3.527 3.813 . 0 0 "[ . 1 . 2]" 2
205 1 41 LEU MD2 1 43 HIS HA . . 6.500 5.509 4.781 5.804 . 0 0 "[ . 1 . 2]" 2
206 1 24 LYS HA 1 41 LEU MD2 . . 4.500 2.688 2.208 3.457 . 0 0 "[ . 1 . 2]" 2
207 1 11 PHE HB2 1 41 LEU MD2 . . 7.000 4.270 3.944 4.479 . 0 0 "[ . 1 . 2]" 2
208 1 11 PHE HB3 1 41 LEU MD2 . . 6.000 5.526 5.141 5.682 . 0 0 "[ . 1 . 2]" 2
209 1 42 CYS H 1 42 CYS HB2 . . 3.500 3.151 2.924 3.339 . 0 0 "[ . 1 . 2]" 2
210 1 41 LEU H 1 42 CYS HB2 . . 5.500 5.454 5.355 5.520 0.020 4 0 "[ . 1 . 2]" 2
211 1 25 CYS HB3 1 42 CYS HB2 . . 6.000 4.071 3.715 4.790 . 0 0 "[ . 1 . 2]" 2
212 1 25 CYS HB2 1 42 CYS HB3 . . 5.000 4.014 3.728 4.587 . 0 0 "[ . 1 . 2]" 2
213 1 25 CYS HB3 1 42 CYS HB3 . . 5.000 2.827 2.196 4.136 . 0 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 9
_Distance_constraint_stats_list.Viol_count 128
_Distance_constraint_stats_list.Viol_total 2413.587
_Distance_constraint_stats_list.Viol_max 1.952
_Distance_constraint_stats_list.Viol_rms 0.5324
_Distance_constraint_stats_list.Viol_average_all_restraints 0.6704
_Distance_constraint_stats_list.Viol_average_violations_only 0.9428
_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 23 TRP 65.930 1.952 8 20 [-******+************]
1 26 ASP 12.661 1.663 20 4 "[ .* 1** . +]"
1 28 ASP 54.750 1.663 20 20 [**************-****+]
1 30 ASP 42.344 1.569 1 20 [+*********-*********]
1 36 ASP 25.984 1.332 3 17 "[ *+********* *- ****]"
1 37 GLU 39.689 1.952 8 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 23 TRP O 1 26 ASP OD1 . . 4.000 3.488 2.456 5.532 1.532 12 4 "[ .* 1*+ . -]" 3
2 1 23 TRP O 1 36 ASP OD1 . . 4.000 4.811 2.893 5.332 1.332 3 15 "[ *+****-**** ** ** 2]" 3
3 1 23 TRP O 1 28 ASP O . . 5.000 4.725 4.653 4.766 . 0 0 "[ . 1 . 2]" 3
4 1 23 TRP O 1 30 ASP OD1 . . 4.000 5.043 4.209 5.569 1.569 1 19 "[+****** **-*********]" 3
5 1 23 TRP O 1 37 GLU OE1 . . 4.000 5.050 4.567 5.952 1.952 8 20 [-******+************] 3
6 1 26 ASP OD1 1 28 ASP O . . 4.000 4.206 3.463 5.663 1.663 20 4 "[ .* 1*- . +]" 3
7 1 28 ASP O 1 36 ASP OD1 . . 4.000 4.374 3.953 4.974 0.974 20 6 "[ . * 1 *- * *+]" 3
8 1 28 ASP O 1 30 ASP OD1 . . 4.000 5.074 4.980 5.221 1.221 8 20 [*******+***********-] 3
9 1 28 ASP O 1 37 GLU OE1 . . 4.000 4.935 4.776 5.144 1.144 1 20 [+************-******] 3
stop_
save_
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