NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
388410 |
1n4n   |
5612 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1n4n
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 374
_Distance_constraint_stats_list.Viol_count 720
_Distance_constraint_stats_list.Viol_total 895.040
_Distance_constraint_stats_list.Viol_max 0.239
_Distance_constraint_stats_list.Viol_rms 0.0228
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0060
_Distance_constraint_stats_list.Viol_average_violations_only 0.0622
_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 ALA 2.050 0.221 4 0 "[ . 1 . 2]"
1 2 THR 0.693 0.137 19 0 "[ . 1 . 2]"
1 3 CYS 2.660 0.155 17 0 "[ . 1 . 2]"
1 4 LYS 3.036 0.159 3 0 "[ . 1 . 2]"
1 5 ALA 0.874 0.095 2 0 "[ . 1 . 2]"
1 6 GLU 4.417 0.239 9 0 "[ . 1 . 2]"
1 7 CYS 3.294 0.138 2 0 "[ . 1 . 2]"
1 8 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 TRP 7.607 0.239 9 0 "[ . 1 . 2]"
1 11 ASP 0.077 0.061 9 0 "[ . 1 . 2]"
1 12 SER 0.694 0.122 3 0 "[ . 1 . 2]"
1 13 VAL 0.365 0.134 20 0 "[ . 1 . 2]"
1 14 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 ILE 0.009 0.005 15 0 "[ . 1 . 2]"
1 16 ASN 0.009 0.005 15 0 "[ . 1 . 2]"
1 17 LYS 0.362 0.099 2 0 "[ . 1 . 2]"
1 18 LYS 0.212 0.077 17 0 "[ . 1 . 2]"
1 19 PRO 2.298 0.173 16 0 "[ . 1 . 2]"
1 20 CYS 1.755 0.144 16 0 "[ . 1 . 2]"
1 21 VAL 1.371 0.139 2 0 "[ . 1 . 2]"
1 22 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 CYS 1.610 0.152 5 0 "[ . 1 . 2]"
1 24 CYS 3.016 0.152 5 0 "[ . 1 . 2]"
1 25 LYS 0.229 0.067 17 0 "[ . 1 . 2]"
1 26 LYS 0.004 0.004 14 0 "[ . 1 . 2]"
1 27 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 LYS 0.312 0.124 6 0 "[ . 1 . 2]"
1 29 PHE 3.897 0.124 6 0 "[ . 1 . 2]"
1 30 SER 1.849 0.070 5 0 "[ . 1 . 2]"
1 31 ASP 2.207 0.170 2 0 "[ . 1 . 2]"
1 32 GLY 1.452 0.170 2 0 "[ . 1 . 2]"
1 33 HIS 4.852 0.164 6 0 "[ . 1 . 2]"
1 34 CYS 1.641 0.164 6 0 "[ . 1 . 2]"
1 35 SER 1.486 0.173 20 0 "[ . 1 . 2]"
1 36 LYS 2.141 0.178 14 0 "[ . 1 . 2]"
1 37 ILE 2.969 0.178 14 0 "[ . 1 . 2]"
1 38 LEU 4.165 0.171 3 0 "[ . 1 . 2]"
1 39 ARG 3.918 0.171 3 0 "[ . 1 . 2]"
1 40 ARG 3.268 0.137 3 0 "[ . 1 . 2]"
1 41 CYS 0.034 0.034 8 0 "[ . 1 . 2]"
1 42 LEU 5.911 0.173 20 0 "[ . 1 . 2]"
1 43 CYS 2.766 0.159 3 0 "[ . 1 . 2]"
1 44 THR 2.182 0.217 16 0 "[ . 1 . 2]"
1 45 LYS 2.980 0.217 16 0 "[ . 1 . 2]"
1 46 GLU 1.214 0.209 17 0 "[ . 1 . 2]"
1 47 CYS 3.613 0.221 4 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 THR H 1 3 CYS H 5.000 . 5.000 4.052 3.461 4.458 . 0 0 "[ . 1 . 2]" 1
2 1 1 ALA HA 1 2 THR H 2.800 . 2.800 2.779 2.441 2.937 0.137 19 0 "[ . 1 . 2]" 1
3 1 1 ALA MB 1 2 THR H 2.800 . 4.300 2.987 1.610 3.712 . 0 0 "[ . 1 . 2]" 1
4 1 1 ALA MB 1 2 THR HA 4.500 . 6.000 4.127 3.779 4.347 . 0 0 "[ . 1 . 2]" 1
5 1 2 THR HB 1 3 CYS H 5.000 . 5.000 4.230 4.125 4.393 . 0 0 "[ . 1 . 2]" 1
6 1 2 THR MG 1 3 CYS H 3.000 . 4.500 2.851 2.566 3.541 . 0 0 "[ . 1 . 2]" 1
7 1 2 THR MG 1 44 THR MG 4.000 . 7.000 2.656 1.898 3.469 . 0 0 "[ . 1 . 2]" 1
8 1 2 THR HA 1 3 CYS H 4.500 . 4.500 2.161 2.102 2.280 . 0 0 "[ . 1 . 2]" 1
9 1 3 CYS HB3 1 29 PHE QD 3.500 . 5.500 5.399 4.742 5.579 0.079 17 0 "[ . 1 . 2]" 1
10 1 3 CYS HB2 1 45 LYS QD 4.500 . 5.500 4.256 3.454 4.737 . 0 0 "[ . 1 . 2]" 1
11 1 3 CYS HB2 1 45 LYS HG3 3.500 . 3.500 2.750 2.252 3.295 . 0 0 "[ . 1 . 2]" 1
12 1 3 CYS HB2 1 45 LYS HG2 3.500 . 3.500 3.088 2.363 3.538 0.038 4 0 "[ . 1 . 2]" 1
13 1 3 CYS H 1 4 LYS H 4.500 . 4.500 4.472 4.371 4.556 0.056 16 0 "[ . 1 . 2]" 1
14 1 3 CYS HA 1 4 LYS H 2.300 . 2.300 2.168 2.123 2.257 . 0 0 "[ . 1 . 2]" 1
15 1 3 CYS HB3 1 4 LYS H 3.500 . 3.500 3.113 2.900 3.288 . 0 0 "[ . 1 . 2]" 1
16 1 3 CYS HB2 1 4 LYS H 4.500 . 4.500 4.183 4.033 4.302 . 0 0 "[ . 1 . 2]" 1
17 1 4 LYS QE 1 44 THR MG 5.000 . 7.500 4.250 2.182 4.707 . 0 0 "[ . 1 . 2]" 1
18 1 4 LYS QG 1 44 THR MG 3.000 . 5.500 2.225 1.458 3.299 . 0 0 "[ . 1 . 2]" 1
19 1 4 LYS QD 1 32 GLY QA 4.500 . 6.500 6.463 6.082 6.631 0.131 18 0 "[ . 1 . 2]" 1
20 1 4 LYS QD 1 42 LEU HB2 4.000 . 5.000 3.994 3.426 5.012 0.012 12 0 "[ . 1 . 2]" 1
21 1 4 LYS QD 1 42 LEU HB3 4.500 . 5.500 2.754 1.898 3.793 . 0 0 "[ . 1 . 2]" 1
22 1 4 LYS H 1 5 ALA H 4.500 . 4.500 4.285 4.062 4.403 . 0 0 "[ . 1 . 2]" 1
23 1 4 LYS HA 1 5 ALA H 2.300 . 2.300 2.137 2.102 2.172 . 0 0 "[ . 1 . 2]" 1
24 1 5 ALA H 1 29 PHE QD 4.500 . 6.500 4.304 4.113 4.630 . 0 0 "[ . 1 . 2]" 1
25 1 4 LYS QB 1 5 ALA H 3.000 . 4.000 3.538 2.804 3.798 . 0 0 "[ . 1 . 2]" 1
26 1 4 LYS QG 1 5 ALA H 4.500 . 5.500 3.071 2.180 4.146 . 0 0 "[ . 1 . 2]" 1
27 1 5 ALA H 1 42 LEU HB3 4.500 . 4.500 4.504 4.299 4.595 0.095 2 0 "[ . 1 . 2]" 1
28 1 5 ALA H 1 42 LEU QD 4.500 . 7.500 4.872 4.374 5.152 . 0 0 "[ . 1 . 2]" 1
29 1 4 LYS HA 1 5 ALA MB 4.500 . 6.000 3.918 3.794 4.013 . 0 0 "[ . 1 . 2]" 1
30 1 5 ALA MB 1 8 PRO QD 4.500 . 7.000 4.227 3.862 4.509 . 0 0 "[ . 1 . 2]" 1
31 1 5 ALA MB 1 6 GLU HB2 4.500 . 6.000 4.705 4.372 4.883 . 0 0 "[ . 1 . 2]" 1
32 1 5 ALA H 1 6 GLU H 5.000 . 5.000 4.161 4.037 4.293 . 0 0 "[ . 1 . 2]" 1
33 1 5 ALA HA 1 6 GLU H 2.300 . 2.300 2.225 2.167 2.330 0.030 8 0 "[ . 1 . 2]" 1
34 1 5 ALA MB 1 6 GLU H 2.800 . 4.300 2.970 2.648 3.169 . 0 0 "[ . 1 . 2]" 1
35 1 6 GLU H 1 42 LEU QD 4.500 . 7.500 4.207 3.630 4.834 . 0 0 "[ . 1 . 2]" 1
36 1 6 GLU HA 1 42 LEU QD 4.000 . 7.000 3.537 3.235 3.920 . 0 0 "[ . 1 . 2]" 1
37 1 6 GLU HA 1 42 LEU HG 3.500 . 4.500 3.803 3.474 4.051 . 0 0 "[ . 1 . 2]" 1
38 1 6 GLU HB2 1 10 TRP HD1 5.000 . 5.700 5.834 5.758 5.939 0.239 9 0 "[ . 1 . 2]" 1
39 1 6 GLU H 1 7 CYS H 4.500 . 4.500 4.574 4.547 4.607 0.107 4 0 "[ . 1 . 2]" 1
40 1 6 GLU HA 1 7 CYS H 2.300 . 2.300 2.184 2.137 2.239 . 0 0 "[ . 1 . 2]" 1
41 1 6 GLU HB3 1 7 CYS H 3.500 . 3.500 2.953 2.796 3.146 . 0 0 "[ . 1 . 2]" 1
42 1 6 GLU HB2 1 7 CYS H 4.000 . 4.000 3.906 3.649 4.072 0.072 17 0 "[ . 1 . 2]" 1
43 1 6 GLU QG 1 7 CYS H 4.500 . 5.500 4.121 3.901 4.720 . 0 0 "[ . 1 . 2]" 1
44 1 7 CYS H 1 43 CYS H 4.500 . 4.500 3.534 3.339 3.773 . 0 0 "[ . 1 . 2]" 1
45 1 5 ALA MB 1 7 CYS H 4.500 . 6.000 5.279 5.162 5.360 . 0 0 "[ . 1 . 2]" 1
46 1 7 CYS H 1 42 LEU QD 4.500 . 7.500 4.777 4.533 5.051 . 0 0 "[ . 1 . 2]" 1
47 1 7 CYS HA 1 24 CYS HA 4.500 . 4.500 4.364 4.133 4.582 0.082 16 0 "[ . 1 . 2]" 1
48 1 7 CYS HB2 1 8 PRO QD 4.500 . 5.500 3.784 3.392 3.927 . 0 0 "[ . 1 . 2]" 1
49 1 8 PRO HA 1 9 THR H 4.000 . 4.000 3.543 3.508 3.555 . 0 0 "[ . 1 . 2]" 1
50 1 8 PRO QG 1 9 THR H 4.500 . 5.500 3.334 2.331 3.793 . 0 0 "[ . 1 . 2]" 1
51 1 8 PRO HA 1 9 THR MG 4.500 . 6.000 4.847 4.705 5.070 . 0 0 "[ . 1 . 2]" 1
52 1 8 PRO HB2 1 9 THR MG 3.500 . 5.000 2.986 2.751 3.346 . 0 0 "[ . 1 . 2]" 1
53 1 8 PRO HB3 1 9 THR MG 3.500 . 5.000 4.371 4.131 4.913 . 0 0 "[ . 1 . 2]" 1
54 1 8 PRO QG 1 9 THR MG 3.500 . 6.000 4.073 3.023 4.647 . 0 0 "[ . 1 . 2]" 1
55 1 9 THR MG 1 26 LYS QD 4.500 . 7.000 3.979 2.307 4.899 . 0 0 "[ . 1 . 2]" 1
56 1 9 THR H 1 10 TRP H 3.500 . 3.500 3.233 3.127 3.364 . 0 0 "[ . 1 . 2]" 1
57 1 9 THR HA 1 10 TRP H 4.000 . 4.000 2.726 2.651 2.812 . 0 0 "[ . 1 . 2]" 1
58 1 8 PRO HA 1 10 TRP H 5.000 . 5.000 3.824 3.714 3.902 . 0 0 "[ . 1 . 2]" 1
59 1 9 THR MG 1 10 TRP H 5.000 . 6.500 4.363 4.318 4.412 . 0 0 "[ . 1 . 2]" 1
60 1 7 CYS HB3 1 10 TRP H 4.500 . 4.500 4.133 3.773 4.528 0.028 5 0 "[ . 1 . 2]" 1
61 1 7 CYS HB3 1 10 TRP HB3 3.000 . 3.000 2.466 2.001 2.984 . 0 0 "[ . 1 . 2]" 1
62 1 10 TRP HB3 1 41 CYS HB3 4.500 . 4.500 3.170 2.859 3.443 . 0 0 "[ . 1 . 2]" 1
63 1 10 TRP HB2 1 11 ASP H . . 4.500 4.345 4.223 4.561 0.061 9 0 "[ . 1 . 2]" 1
64 1 7 CYS H 1 10 TRP HB2 5.000 . 5.000 4.344 3.974 4.680 . 0 0 "[ . 1 . 2]" 1
65 1 7 CYS HB3 1 10 TRP HB2 3.000 . 3.000 2.054 1.720 2.441 . 0 0 "[ . 1 . 2]" 1
66 1 10 TRP HD1 1 41 CYS H 4.000 . 4.000 2.497 2.127 3.670 . 0 0 "[ . 1 . 2]" 1
67 1 10 TRP HD1 1 11 ASP HA 4.000 . 4.000 3.494 3.078 4.007 0.007 15 0 "[ . 1 . 2]" 1
68 1 10 TRP HD1 1 40 ARG HA 3.500 . 3.500 3.046 2.294 3.564 0.064 12 0 "[ . 1 . 2]" 1
69 1 10 TRP HD1 1 40 ARG QD 4.500 . 5.500 4.475 2.682 5.411 . 0 0 "[ . 1 . 2]" 1
70 1 10 TRP HD1 1 40 ARG QG 4.500 . 5.500 3.601 2.665 5.393 . 0 0 "[ . 1 . 2]" 1
71 1 7 CYS HB3 1 10 TRP HE3 4.500 . 4.500 3.773 3.447 4.077 . 0 0 "[ . 1 . 2]" 1
72 1 10 TRP HE3 1 20 CYS HA 4.500 . 4.500 4.092 3.893 4.238 . 0 0 "[ . 1 . 2]" 1
73 1 10 TRP HE3 1 23 CYS HA 5.500 . 5.500 4.748 4.292 5.568 0.068 16 0 "[ . 1 . 2]" 1
74 1 10 TRP HE3 1 23 CYS HB3 4.500 . 4.500 3.477 3.154 4.014 . 0 0 "[ . 1 . 2]" 1
75 1 10 TRP HZ3 1 20 CYS HA 3.500 . 3.500 3.550 3.501 3.589 0.089 4 0 "[ . 1 . 2]" 1
76 1 10 TRP HZ3 1 23 CYS HB2 4.000 . 4.000 2.976 2.642 3.849 . 0 0 "[ . 1 . 2]" 1
77 1 10 TRP HZ3 1 23 CYS HB3 5.000 . 5.000 4.371 4.108 4.994 . 0 0 "[ . 1 . 2]" 1
78 1 10 TRP HZ3 1 20 CYS QB 4.000 . 5.000 4.939 4.655 5.015 0.015 9 0 "[ . 1 . 2]" 1
79 1 10 TRP HZ3 1 19 PRO QG 5.000 . 6.000 4.748 4.374 4.977 . 0 0 "[ . 1 . 2]" 1
80 1 10 TRP HZ3 1 19 PRO HB2 3.500 . 3.500 3.348 3.017 3.511 0.011 12 0 "[ . 1 . 2]" 1
81 1 10 TRP HH2 1 14 CYS HA 4.500 . 4.500 3.818 2.781 4.239 . 0 0 "[ . 1 . 2]" 1
82 1 10 TRP HH2 1 20 CYS HA 4.500 . 4.500 3.959 3.821 4.254 . 0 0 "[ . 1 . 2]" 1
83 1 10 TRP HH2 1 19 PRO HB3 3.000 . 3.000 2.253 2.207 2.291 . 0 0 "[ . 1 . 2]" 1
84 1 10 TRP HH2 1 19 PRO HB2 3.000 . 3.000 1.796 1.542 2.046 . 0 0 "[ . 1 . 2]" 1
85 1 10 TRP HH2 1 19 PRO QG 3.500 . 4.500 3.366 3.129 3.521 . 0 0 "[ . 1 . 2]" 1
86 1 10 TRP HZ2 1 14 CYS HA 2.800 . 2.800 2.052 1.513 2.669 . 0 0 "[ . 1 . 2]" 1
87 1 10 TRP HZ2 1 12 SER QB 4.500 . 5.500 4.288 3.613 5.135 . 0 0 "[ . 1 . 2]" 1
88 1 10 TRP HZ2 1 14 CYS QB 5.000 . 6.000 2.735 1.372 3.841 . 0 0 "[ . 1 . 2]" 1
89 1 10 TRP HZ2 1 19 PRO HB3 4.500 . 4.500 4.613 4.554 4.673 0.173 16 0 "[ . 1 . 2]" 1
90 1 10 TRP HZ2 1 19 PRO HB2 4.500 . 4.500 3.701 3.415 4.054 . 0 0 "[ . 1 . 2]" 1
91 1 10 TRP HZ2 1 19 PRO QG 4.500 . 5.500 4.799 4.500 5.046 . 0 0 "[ . 1 . 2]" 1
92 1 10 TRP HZ2 1 39 ARG QG 5.000 . 6.000 5.709 4.828 6.157 0.157 17 0 "[ . 1 . 2]" 1
93 1 10 TRP H 1 11 ASP H 5.000 . 5.000 4.094 3.438 4.244 . 0 0 "[ . 1 . 2]" 1
94 1 10 TRP HA 1 11 ASP H 2.300 . 2.300 2.135 2.108 2.236 . 0 0 "[ . 1 . 2]" 1
95 1 10 TRP HB3 1 11 ASP H 4.500 . 4.500 4.128 3.871 4.411 . 0 0 "[ . 1 . 2]" 1
96 1 11 ASP H 1 12 SER H 3.000 . 3.000 2.389 1.572 3.009 0.009 13 0 "[ . 1 . 2]" 1
97 1 11 ASP HA 1 12 SER H 4.000 . 4.000 2.818 2.397 3.449 . 0 0 "[ . 1 . 2]" 1
98 1 10 TRP HD1 1 12 SER H 3.500 . 3.500 3.161 2.616 3.622 0.122 3 0 "[ . 1 . 2]" 1
99 1 12 SER HA 1 13 VAL H 2.800 . 2.800 2.510 2.389 2.689 . 0 0 "[ . 1 . 2]" 1
100 1 12 SER QB 1 13 VAL H 2.800 . 3.800 2.439 2.079 3.150 . 0 0 "[ . 1 . 2]" 1
101 1 13 VAL HA 1 39 ARG QG 4.500 . 5.500 3.536 2.926 4.299 . 0 0 "[ . 1 . 2]" 1
102 1 13 VAL HA 1 39 ARG QB 4.500 . 5.500 2.621 2.020 3.385 . 0 0 "[ . 1 . 2]" 1
103 1 13 VAL HA 1 40 ARG QG 4.500 . 5.500 5.071 4.082 5.634 0.134 20 0 "[ . 1 . 2]" 1
104 1 12 SER QB 1 13 VAL HB 5.000 . 6.000 4.385 4.021 5.100 . 0 0 "[ . 1 . 2]" 1
105 1 13 VAL HB 1 38 LEU QD 5.000 . 8.000 6.236 4.958 7.435 . 0 0 "[ . 1 . 2]" 1
106 1 13 VAL HA 1 14 CYS H 2.800 . 2.800 2.138 2.113 2.164 . 0 0 "[ . 1 . 2]" 1
107 1 13 VAL MG1 1 14 CYS H 4.500 . 6.000 2.631 2.304 2.956 . 0 0 "[ . 1 . 2]" 1
108 1 14 CYS QB 1 34 CYS HA 4.500 . 5.500 3.332 2.576 4.208 . 0 0 "[ . 1 . 2]" 1
109 1 14 CYS QB 1 34 CYS QB 4.000 . 6.000 2.333 1.612 3.982 . 0 0 "[ . 1 . 2]" 1
110 1 10 TRP HE1 1 14 CYS QB 5.000 . 6.000 3.056 2.471 4.386 . 0 0 "[ . 1 . 2]" 1
111 1 14 CYS HA 1 15 ILE H 2.800 . 2.800 2.157 2.116 2.202 . 0 0 "[ . 1 . 2]" 1
112 1 10 TRP HZ2 1 15 ILE H 4.500 . 4.500 3.679 2.977 4.231 . 0 0 "[ . 1 . 2]" 1
113 1 14 CYS HA 1 15 ILE HB 5.000 . 5.000 4.668 4.568 4.750 . 0 0 "[ . 1 . 2]" 1
114 1 15 ILE H 1 16 ASN H 2.800 . 2.800 2.186 2.013 2.384 . 0 0 "[ . 1 . 2]" 1
115 1 15 ILE HA 1 16 ASN H 4.000 . 4.000 3.518 3.449 3.559 . 0 0 "[ . 1 . 2]" 1
116 1 15 ILE HB 1 16 ASN H 3.000 . 3.000 2.592 2.118 3.005 0.005 15 0 "[ . 1 . 2]" 1
117 1 15 ILE MG 1 16 ASN H 4.500 . 6.000 3.536 3.165 3.854 . 0 0 "[ . 1 . 2]" 1
118 1 16 ASN H 1 17 LYS H 5.000 . 5.000 4.423 4.314 4.598 . 0 0 "[ . 1 . 2]" 1
119 1 14 CYS HA 1 16 ASN H 4.500 . 4.500 3.906 3.538 4.303 . 0 0 "[ . 1 . 2]" 1
120 1 15 ILE MG 1 16 ASN HA 5.000 . 6.500 3.979 3.525 4.466 . 0 0 "[ . 1 . 2]" 1
121 1 16 ASN HB3 1 18 LYS H 4.500 . 4.500 3.471 3.172 3.947 . 0 0 "[ . 1 . 2]" 1
122 1 16 ASN HB3 1 17 LYS H 4.500 . 4.500 3.711 3.286 3.936 . 0 0 "[ . 1 . 2]" 1
123 1 16 ASN HB3 1 19 PRO QG 4.500 . 5.500 2.741 2.313 3.334 . 0 0 "[ . 1 . 2]" 1
124 1 16 ASN HB2 1 17 LYS H 5.000 . 5.000 4.003 3.788 4.191 . 0 0 "[ . 1 . 2]" 1
125 1 16 ASN HA 1 17 LYS H 2.800 . 2.800 2.323 2.195 2.444 . 0 0 "[ . 1 . 2]" 1
126 1 17 LYS HA 1 18 LYS H 4.500 . 4.500 3.532 3.495 3.558 . 0 0 "[ . 1 . 2]" 1
127 1 17 LYS H 1 18 LYS H 3.500 . 3.500 2.679 2.497 2.781 . 0 0 "[ . 1 . 2]" 1
128 1 17 LYS QB 1 18 LYS H 4.000 . 5.000 2.736 2.523 2.887 . 0 0 "[ . 1 . 2]" 1
129 1 18 LYS H 1 19 PRO QD 3.000 . 4.000 2.558 2.474 2.662 . 0 0 "[ . 1 . 2]" 1
130 1 18 LYS HA 1 21 VAL HB 3.500 . 3.500 2.784 2.486 3.061 . 0 0 "[ . 1 . 2]" 1
131 1 19 PRO HA 1 22 ALA MB 3.000 . 4.500 2.780 2.542 3.050 . 0 0 "[ . 1 . 2]" 1
132 1 18 LYS HA 1 19 PRO QD 5.000 . 6.000 3.595 3.584 3.616 . 0 0 "[ . 1 . 2]" 1
133 1 18 LYS QB 1 19 PRO QD 3.000 . 5.000 1.760 1.511 3.143 . 0 0 "[ . 1 . 2]" 1
134 1 18 LYS QG 1 19 PRO QD 4.500 . 6.500 3.163 1.561 3.764 . 0 0 "[ . 1 . 2]" 1
135 1 16 ASN HB3 1 19 PRO QD 4.000 . 5.000 2.197 2.015 2.491 . 0 0 "[ . 1 . 2]" 1
136 1 16 ASN HB2 1 19 PRO QD 4.500 . 5.500 3.678 3.509 3.971 . 0 0 "[ . 1 . 2]" 1
137 1 19 PRO HA 1 20 CYS H 4.500 . 4.500 3.541 3.523 3.552 . 0 0 "[ . 1 . 2]" 1
138 1 18 LYS HA 1 20 CYS H 4.500 . 4.500 4.476 4.342 4.577 0.077 17 0 "[ . 1 . 2]" 1
139 1 17 LYS HA 1 20 CYS H 4.500 . 4.500 3.644 3.517 3.930 . 0 0 "[ . 1 . 2]" 1
140 1 19 PRO HB2 1 20 CYS H 4.000 . 4.000 2.377 2.240 2.512 . 0 0 "[ . 1 . 2]" 1
141 1 19 PRO QG 1 20 CYS H 3.500 . 4.500 3.723 3.658 3.766 . 0 0 "[ . 1 . 2]" 1
142 1 19 PRO QD 1 20 CYS H 3.500 . 4.500 2.762 2.455 2.911 . 0 0 "[ . 1 . 2]" 1
143 1 20 CYS HA 1 23 CYS HB3 4.000 . 4.000 3.216 3.064 3.394 . 0 0 "[ . 1 . 2]" 1
144 1 20 CYS HA 1 23 CYS HB2 3.500 . 3.500 3.326 3.028 3.644 0.144 16 0 "[ . 1 . 2]" 1
145 1 20 CYS H 1 21 VAL H 2.800 . 2.800 2.741 2.681 2.811 0.011 10 0 "[ . 1 . 2]" 1
146 1 20 CYS QB 1 21 VAL H 3.000 . 4.000 2.356 2.260 2.432 . 0 0 "[ . 1 . 2]" 1
147 1 18 LYS HA 1 21 VAL H 4.000 . 4.000 3.557 3.333 3.743 . 0 0 "[ . 1 . 2]" 1
148 1 21 VAL HA 1 22 ALA H 4.500 . 4.500 3.536 3.517 3.565 . 0 0 "[ . 1 . 2]" 1
149 1 21 VAL HA 1 32 GLY QA 4.500 . 5.500 2.755 2.100 3.022 . 0 0 "[ . 1 . 2]" 1
150 1 21 VAL HA 1 31 ASP HA 4.500 . 4.500 3.934 3.567 4.608 0.108 10 0 "[ . 1 . 2]" 1
151 1 18 LYS HA 1 21 VAL MG2 3.000 . 4.500 2.970 2.653 3.358 . 0 0 "[ . 1 . 2]" 1
152 1 18 LYS QB 1 21 VAL MG2 4.000 . 5.500 4.585 4.102 4.844 . 0 0 "[ . 1 . 2]" 1
153 1 21 VAL MG1 1 22 ALA HA 4.000 . 5.500 3.562 3.361 3.747 . 0 0 "[ . 1 . 2]" 1
154 1 21 VAL MG1 1 25 LYS QD 3.500 . 6.000 3.366 1.944 4.670 . 0 0 "[ . 1 . 2]" 1
155 1 21 VAL MG1 1 25 LYS QG 4.000 . 6.500 2.809 1.957 4.019 . 0 0 "[ . 1 . 2]" 1
156 1 21 VAL H 1 22 ALA H 3.500 . 3.500 2.739 2.687 2.816 . 0 0 "[ . 1 . 2]" 1
157 1 21 VAL HB 1 22 ALA H 2.800 . 2.800 2.665 2.526 2.782 . 0 0 "[ . 1 . 2]" 1
158 1 21 VAL MG2 1 22 ALA H 4.000 . 5.500 3.854 3.771 3.949 . 0 0 "[ . 1 . 2]" 1
159 1 21 VAL MG1 1 22 ALA H 4.500 . 6.000 3.514 3.369 3.631 . 0 0 "[ . 1 . 2]" 1
160 1 22 ALA H 1 23 CYS H 3.500 . 3.500 2.707 2.646 2.768 . 0 0 "[ . 1 . 2]" 1
161 1 22 ALA HA 1 23 CYS H 4.500 . 4.500 3.550 3.534 3.575 . 0 0 "[ . 1 . 2]" 1
162 1 22 ALA MB 1 23 CYS H 2.800 . 4.300 2.522 2.406 2.659 . 0 0 "[ . 1 . 2]" 1
163 1 20 CYS HA 1 23 CYS H 3.500 . 3.500 3.484 3.402 3.528 0.028 14 0 "[ . 1 . 2]" 1
164 1 23 CYS H 1 24 CYS H 3.000 . 3.000 2.632 2.549 2.674 . 0 0 "[ . 1 . 2]" 1
165 1 23 CYS HA 1 24 CYS H 4.500 . 4.500 3.523 3.508 3.537 . 0 0 "[ . 1 . 2]" 1
166 1 23 CYS HB3 1 24 CYS H 3.000 . 3.000 2.434 2.281 2.514 . 0 0 "[ . 1 . 2]" 1
167 1 23 CYS HB2 1 24 CYS H 3.500 . 3.500 3.551 3.511 3.652 0.152 5 0 "[ . 1 . 2]" 1
168 1 21 VAL HA 1 24 CYS H 4.000 . 4.000 3.448 3.353 3.528 . 0 0 "[ . 1 . 2]" 1
169 1 24 CYS HA 1 29 PHE HB2 4.000 . 4.000 2.909 2.673 3.053 . 0 0 "[ . 1 . 2]" 1
170 1 24 CYS HA 1 27 ALA MB 2.800 . 4.300 2.516 2.107 2.935 . 0 0 "[ . 1 . 2]" 1
171 1 24 CYS HB3 1 25 LYS H 4.500 . 4.500 3.676 3.491 3.850 . 0 0 "[ . 1 . 2]" 1
172 1 21 VAL HA 1 24 CYS HB3 4.000 . 4.000 4.060 3.962 4.139 0.139 2 0 "[ . 1 . 2]" 1
173 1 24 CYS HB3 1 29 PHE HB2 3.000 . 3.000 2.010 1.756 2.248 . 0 0 "[ . 1 . 2]" 1
174 1 21 VAL MG2 1 24 CYS HB3 5.000 . 6.500 5.435 5.242 5.556 . 0 0 "[ . 1 . 2]" 1
175 1 21 VAL MG1 1 24 CYS HB3 5.000 . 6.500 4.822 4.745 4.983 . 0 0 "[ . 1 . 2]" 1
176 1 24 CYS HB2 1 25 LYS H 4.500 . 4.500 2.667 2.515 2.857 . 0 0 "[ . 1 . 2]" 1
177 1 24 CYS HB2 1 43 CYS HA 4.500 . 4.500 4.421 4.180 4.527 0.027 16 0 "[ . 1 . 2]" 1
178 1 21 VAL HA 1 24 CYS HB2 3.500 . 3.500 2.453 2.353 2.538 . 0 0 "[ . 1 . 2]" 1
179 1 24 CYS HB2 1 25 LYS QE 4.000 . 5.000 4.352 2.727 5.060 0.060 12 0 "[ . 1 . 2]" 1
180 1 24 CYS HB2 1 29 PHE HB2 4.500 . 4.500 3.574 3.369 3.791 . 0 0 "[ . 1 . 2]" 1
181 1 24 CYS H 1 25 LYS H 3.500 . 3.500 2.723 2.625 2.828 . 0 0 "[ . 1 . 2]" 1
182 1 22 ALA HA 1 25 LYS H 4.500 . 4.500 3.501 3.269 3.684 . 0 0 "[ . 1 . 2]" 1
183 1 25 LYS HA 1 29 PHE HB2 4.500 . 4.500 4.111 3.564 4.567 0.067 17 0 "[ . 1 . 2]" 1
184 1 21 VAL MG1 1 25 LYS QE 3.000 . 5.500 2.681 1.848 4.047 . 0 0 "[ . 1 . 2]" 1
185 1 25 LYS H 1 26 LYS H 2.800 . 2.800 2.740 2.688 2.804 0.004 14 0 "[ . 1 . 2]" 1
186 1 25 LYS HA 1 26 LYS H 4.000 . 4.000 3.565 3.526 3.578 . 0 0 "[ . 1 . 2]" 1
187 1 25 LYS QB 1 26 LYS H 2.800 . 3.800 2.639 2.370 3.532 . 0 0 "[ . 1 . 2]" 1
188 1 26 LYS H 1 27 ALA H 2.800 . 2.800 2.528 2.481 2.581 . 0 0 "[ . 1 . 2]" 1
189 1 26 LYS HA 1 27 ALA H 3.500 . 3.500 3.451 3.343 3.497 . 0 0 "[ . 1 . 2]" 1
190 1 26 LYS QB 1 27 ALA H 3.500 . 4.500 3.611 3.444 3.796 . 0 0 "[ . 1 . 2]" 1
191 1 24 CYS HA 1 27 ALA H 4.500 . 4.500 3.403 3.262 3.575 . 0 0 "[ . 1 . 2]" 1
192 1 27 ALA H 1 29 PHE QD 4.500 . 6.500 3.899 3.538 4.199 . 0 0 "[ . 1 . 2]" 1
193 1 8 PRO QD 1 27 ALA MB 3.000 . 5.500 2.455 1.999 3.117 . 0 0 "[ . 1 . 2]" 1
194 1 8 PRO QG 1 27 ALA MB 3.000 . 5.500 3.051 2.501 3.488 . 0 0 "[ . 1 . 2]" 1
195 1 27 ALA H 1 28 LYS H 2.800 . 2.800 2.498 2.260 2.639 . 0 0 "[ . 1 . 2]" 1
196 1 27 ALA HA 1 28 LYS H 3.500 . 3.500 3.193 3.097 3.299 . 0 0 "[ . 1 . 2]" 1
197 1 27 ALA MB 1 28 LYS H 3.500 . 5.000 3.376 3.225 3.479 . 0 0 "[ . 1 . 2]" 1
198 1 25 LYS HA 1 28 LYS H 3.500 . 4.000 3.621 3.461 3.805 . 0 0 "[ . 1 . 2]" 1
199 1 28 LYS H 1 29 PHE H 2.800 . 2.800 2.705 2.443 2.924 0.124 6 0 "[ . 1 . 2]" 1
200 1 28 LYS HA 1 29 PHE H 3.000 . 3.000 2.642 2.353 2.845 . 0 0 "[ . 1 . 2]" 1
201 1 27 ALA H 1 29 PHE H 4.500 . 4.500 3.888 3.586 4.366 . 0 0 "[ . 1 . 2]" 1
202 1 25 LYS HA 1 29 PHE H 3.500 . 3.500 2.747 2.087 3.225 . 0 0 "[ . 1 . 2]" 1
203 1 28 LYS HB3 1 29 PHE H 5.000 . 5.000 4.317 4.181 4.485 . 0 0 "[ . 1 . 2]" 1
204 1 28 LYS HB2 1 29 PHE H 5.000 . 5.000 4.612 4.514 4.665 . 0 0 "[ . 1 . 2]" 1
205 1 27 ALA MB 1 29 PHE H 4.500 . 6.000 3.874 3.361 4.394 . 0 0 "[ . 1 . 2]" 1
206 1 24 CYS HB3 1 29 PHE HB3 3.500 . 3.500 2.804 2.642 2.952 . 0 0 "[ . 1 . 2]" 1
207 1 24 CYS HB2 1 29 PHE HB3 4.500 . 4.500 4.448 4.306 4.581 0.081 2 0 "[ . 1 . 2]" 1
208 1 29 PHE HB3 1 43 CYS HB3 3.000 . 3.000 2.517 2.375 2.671 . 0 0 "[ . 1 . 2]" 1
209 1 29 PHE HB3 1 43 CYS HB2 4.000 . 4.000 4.056 4.005 4.098 0.098 8 0 "[ . 1 . 2]" 1
210 1 29 PHE HB3 1 45 LYS HB3 4.500 . 4.500 2.765 2.547 3.034 . 0 0 "[ . 1 . 2]" 1
211 1 29 PHE HB3 1 45 LYS HB2 5.000 . 5.000 4.378 3.991 4.740 . 0 0 "[ . 1 . 2]" 1
212 1 27 ALA MB 1 29 PHE HB3 5.000 . 6.500 4.951 4.661 5.199 . 0 0 "[ . 1 . 2]" 1
213 1 29 PHE QD 1 44 THR HA 2.800 . 4.800 3.079 2.904 3.368 . 0 0 "[ . 1 . 2]" 1
214 1 29 PHE QD 1 45 LYS HA 4.000 . 6.000 4.302 4.018 4.685 . 0 0 "[ . 1 . 2]" 1
215 1 24 CYS HA 1 29 PHE QD 4.000 . 6.000 3.392 2.967 3.809 . 0 0 "[ . 1 . 2]" 1
216 1 8 PRO QD 1 29 PHE QD 3.500 . 6.500 4.717 4.307 5.188 . 0 0 "[ . 1 . 2]" 1
217 1 24 CYS HB3 1 29 PHE QD 4.500 . 6.500 3.894 3.652 4.084 . 0 0 "[ . 1 . 2]" 1
218 1 29 PHE QD 1 45 LYS QE 3.500 . 6.500 4.080 3.283 4.950 . 0 0 "[ . 1 . 2]" 1
219 1 29 PHE QD 1 43 CYS HB3 3.000 . 5.000 2.715 2.565 2.859 . 0 0 "[ . 1 . 2]" 1
220 1 29 PHE QD 1 43 CYS HB2 4.000 . 6.000 3.255 2.995 3.375 . 0 0 "[ . 1 . 2]" 1
221 1 8 PRO QG 1 29 PHE QD 4.000 . 7.000 5.634 5.141 5.961 . 0 0 "[ . 1 . 2]" 1
222 1 29 PHE QD 1 45 LYS HB2 4.000 . 6.000 4.129 3.742 4.503 . 0 0 "[ . 1 . 2]" 1
223 1 29 PHE QD 1 45 LYS QG 2.300 . 5.300 2.535 2.262 2.998 . 0 0 "[ . 1 . 2]" 1
224 1 5 ALA MB 1 29 PHE QD 2.800 . 6.300 4.659 4.307 5.237 . 0 0 "[ . 1 . 2]" 1
225 1 29 PHE QD 1 45 LYS QD 4.000 . 7.000 3.174 2.956 4.036 . 0 0 "[ . 1 . 2]" 1
226 1 27 ALA MB 1 29 PHE QE 5.000 . 8.500 2.239 1.754 2.742 . 0 0 "[ . 1 . 2]" 1
227 1 5 ALA MB 1 29 PHE QE 2.300 . 5.800 2.909 2.461 3.566 . 0 0 "[ . 1 . 2]" 1
228 1 29 PHE HB3 1 30 SER H 2.800 . 2.800 2.813 2.686 2.841 0.041 13 0 "[ . 1 . 2]" 1
229 1 29 PHE HB2 1 30 SER H 4.000 . 4.000 4.015 3.954 4.050 0.050 2 0 "[ . 1 . 2]" 1
230 1 30 SER H 1 45 LYS HB2 3.000 . 3.000 2.502 2.052 2.681 . 0 0 "[ . 1 . 2]" 1
231 1 30 SER H 1 45 LYS HB3 3.000 . 3.000 1.918 1.448 2.543 . 0 0 "[ . 1 . 2]" 1
232 1 29 PHE QD 1 30 SER H 4.000 . 6.000 3.817 3.667 4.010 . 0 0 "[ . 1 . 2]" 1
233 1 30 SER H 1 45 LYS HA 3.500 . 3.500 2.556 1.861 3.193 . 0 0 "[ . 1 . 2]" 1
234 1 30 SER H 1 31 ASP H 3.000 . 3.000 2.783 2.565 2.883 . 0 0 "[ . 1 . 2]" 1
235 1 30 SER HA 1 31 ASP H 3.500 . 3.500 3.555 3.523 3.570 0.070 5 0 "[ . 1 . 2]" 1
236 1 30 SER QB 1 31 ASP H 3.500 . 4.500 2.492 2.340 3.299 . 0 0 "[ . 1 . 2]" 1
237 1 29 PHE HB3 1 31 ASP H 3.000 . 3.000 3.011 2.767 3.082 0.082 4 0 "[ . 1 . 2]" 1
238 1 29 PHE HB2 1 31 ASP H 4.500 . 4.500 4.240 3.982 4.419 . 0 0 "[ . 1 . 2]" 1
239 1 21 VAL MG1 1 31 ASP HA 3.500 . 5.000 3.032 2.507 3.554 . 0 0 "[ . 1 . 2]" 1
240 1 21 VAL MG2 1 31 ASP HA 4.000 . 5.500 3.709 3.114 4.354 . 0 0 "[ . 1 . 2]" 1
241 1 31 ASP H 1 32 GLY H 4.500 . 4.500 4.317 4.198 4.486 . 0 0 "[ . 1 . 2]" 1
242 1 31 ASP HA 1 32 GLY H 2.300 . 2.300 2.281 2.172 2.470 0.170 2 0 "[ . 1 . 2]" 1
243 1 31 ASP HB2 1 32 GLY H 4.000 . 4.000 3.893 3.628 4.051 0.051 4 0 "[ . 1 . 2]" 1
244 1 31 ASP HB3 1 32 GLY H 4.000 . 4.000 3.780 3.034 4.053 0.053 4 0 "[ . 1 . 2]" 1
245 1 21 VAL HA 1 32 GLY H 3.500 . 3.500 2.685 2.273 3.523 0.023 10 0 "[ . 1 . 2]" 1
246 1 21 VAL MG2 1 32 GLY H 2.300 . 3.800 2.363 1.953 2.816 . 0 0 "[ . 1 . 2]" 1
247 1 21 VAL MG1 1 32 GLY H 3.000 . 4.500 3.057 2.638 3.503 . 0 0 "[ . 1 . 2]" 1
248 1 32 GLY QA 1 43 CYS HA 2.800 . 3.800 2.035 1.930 2.191 . 0 0 "[ . 1 . 2]" 1
249 1 32 GLY H 1 33 HIS H 4.500 . 4.500 4.437 4.141 4.522 0.022 14 0 "[ . 1 . 2]" 1
250 1 32 GLY QA 1 33 HIS H 2.300 . 3.300 2.148 2.104 2.241 . 0 0 "[ . 1 . 2]" 1
251 1 33 HIS H 1 42 LEU HB2 4.500 . 4.500 3.687 3.436 4.088 . 0 0 "[ . 1 . 2]" 1
252 1 33 HIS H 1 42 LEU HB3 5.000 . 5.000 4.130 3.951 4.284 . 0 0 "[ . 1 . 2]" 1
253 1 17 LYS HA 1 33 HIS HA 4.500 . 4.500 4.270 3.755 4.599 0.099 2 0 "[ . 1 . 2]" 1
254 1 17 LYS QB 1 33 HIS HA 4.000 . 5.000 4.532 3.501 5.053 0.053 19 0 "[ . 1 . 2]" 1
255 1 17 LYS QD 1 33 HIS HA 4.000 . 5.000 3.829 2.300 4.565 . 0 0 "[ . 1 . 2]" 1
256 1 17 LYS QG 1 33 HIS HA 3.500 . 4.500 3.157 2.311 4.575 0.075 2 0 "[ . 1 . 2]" 1
257 1 33 HIS HB3 1 34 CYS H 4.000 . 4.000 4.080 4.010 4.164 0.164 6 0 "[ . 1 . 2]" 1
258 1 33 HIS HB2 1 34 CYS H 3.500 . 3.500 3.135 2.859 3.270 . 0 0 "[ . 1 . 2]" 1
259 1 32 GLY QA 1 33 HIS HB2 4.500 . 5.500 5.233 5.185 5.282 . 0 0 "[ . 1 . 2]" 1
260 1 33 HIS HE1 1 42 LEU HB3 3.000 . 3.000 3.057 3.010 3.086 0.086 18 0 "[ . 1 . 2]" 1
261 1 33 HIS HE1 1 42 LEU HB2 4.500 . 4.500 3.471 2.537 4.197 . 0 0 "[ . 1 . 2]" 1
262 1 33 HIS HD2 1 42 LEU HB3 4.000 . 4.000 4.084 4.036 4.125 0.125 1 0 "[ . 1 . 2]" 1
263 1 33 HIS HD2 1 42 LEU HB2 5.000 . 5.000 3.920 3.113 4.641 . 0 0 "[ . 1 . 2]" 1
264 1 33 HIS HA 1 34 CYS H 3.500 . 3.500 2.136 2.055 2.208 . 0 0 "[ . 1 . 2]" 1
265 1 34 CYS HA 1 41 CYS HA 3.500 . 3.500 2.471 2.173 3.042 . 0 0 "[ . 1 . 2]" 1
266 1 33 HIS HB2 1 34 CYS QB 4.000 . 5.000 4.836 4.331 5.033 0.033 6 0 "[ . 1 . 2]" 1
267 1 33 HIS HA 1 34 CYS QB 4.500 . 5.500 4.411 3.918 4.617 . 0 0 "[ . 1 . 2]" 1
268 1 34 CYS HA 1 35 SER H 4.000 . 4.000 2.203 2.129 2.289 . 0 0 "[ . 1 . 2]" 1
269 1 35 SER QB 1 42 LEU HB2 5.000 . 6.000 3.647 3.047 4.242 . 0 0 "[ . 1 . 2]" 1
270 1 35 SER QB 1 40 ARG H 5.000 . 6.000 3.259 1.604 3.816 . 0 0 "[ . 1 . 2]" 1
271 1 35 SER QB 1 42 LEU QD 4.000 . 8.000 1.522 1.281 2.012 . 0 0 "[ . 1 . 2]" 1
272 1 35 SER HA 1 36 LYS H 2.800 . 2.800 2.609 2.259 2.893 0.093 20 0 "[ . 1 . 2]" 1
273 1 35 SER QB 1 36 LYS HA 4.000 . 5.000 4.414 4.060 4.738 . 0 0 "[ . 1 . 2]" 1
274 1 35 SER HA 1 36 LYS QB 4.500 . 5.500 4.093 3.925 4.290 . 0 0 "[ . 1 . 2]" 1
275 1 36 LYS QD 1 39 ARG QD 5.000 . 7.000 6.064 3.743 6.764 . 0 0 "[ . 1 . 2]" 1
276 1 36 LYS QG 1 39 ARG QB 4.500 . 6.500 5.956 4.768 6.652 0.152 16 0 "[ . 1 . 2]" 1
277 1 36 LYS QG 1 37 ILE HB 4.500 . 5.500 5.515 4.507 5.678 0.178 14 0 "[ . 1 . 2]" 1
278 1 36 LYS QG 1 37 ILE QG 4.500 . 6.500 3.814 2.449 4.146 . 0 0 "[ . 1 . 2]" 1
279 1 36 LYS H 1 37 ILE H 4.000 . 4.000 2.154 1.857 2.390 . 0 0 "[ . 1 . 2]" 1
280 1 36 LYS HA 1 37 ILE H 4.000 . 4.000 3.505 3.424 3.565 . 0 0 "[ . 1 . 2]" 1
281 1 36 LYS QB 1 37 ILE H 3.500 . 4.500 2.782 2.474 3.703 . 0 0 "[ . 1 . 2]" 1
282 1 37 ILE H 1 38 LEU H 4.000 . 4.000 3.336 2.968 3.603 . 0 0 "[ . 1 . 2]" 1
283 1 37 ILE HA 1 38 LEU H 4.000 . 4.000 3.497 3.395 3.594 . 0 0 "[ . 1 . 2]" 1
284 1 37 ILE HB 1 38 LEU H 4.000 . 4.000 1.736 1.394 2.278 . 0 0 "[ . 1 . 2]" 1
285 1 35 SER QB 1 38 LEU HB3 5.000 . 6.000 5.029 3.560 5.753 . 0 0 "[ . 1 . 2]" 1
286 1 38 LEU HB3 1 39 ARG QB 5.000 . 6.000 4.899 4.831 5.117 . 0 0 "[ . 1 . 2]" 1
287 1 38 LEU HB2 1 40 ARG QD 4.500 . 5.500 4.412 3.483 4.915 . 0 0 "[ . 1 . 2]" 1
288 1 38 LEU HB2 1 40 ARG HE 4.500 . 4.500 4.054 2.897 4.532 0.032 6 0 "[ . 1 . 2]" 1
289 1 38 LEU HB2 1 40 ARG H 4.500 . 4.500 4.581 4.288 4.637 0.137 3 0 "[ . 1 . 2]" 1
290 1 38 LEU H 1 39 ARG H 4.000 . 4.000 2.432 2.020 2.705 . 0 0 "[ . 1 . 2]" 1
291 1 38 LEU HA 1 39 ARG H 5.000 . 5.000 3.180 2.954 3.373 . 0 0 "[ . 1 . 2]" 1
292 1 38 LEU HG 1 39 ARG H 4.500 . 4.500 4.614 4.511 4.671 0.171 3 0 "[ . 1 . 2]" 1
293 1 13 VAL MG1 1 39 ARG QB 3.500 . 6.000 2.120 1.595 2.821 . 0 0 "[ . 1 . 2]" 1
294 1 13 VAL MG2 1 39 ARG QB 4.000 . 6.500 3.222 2.846 3.658 . 0 0 "[ . 1 . 2]" 1
295 1 37 ILE MG 1 39 ARG QB 5.000 . 7.500 5.978 5.505 6.767 . 0 0 "[ . 1 . 2]" 1
296 1 13 VAL MG1 1 39 ARG QG 3.500 . 6.000 2.028 1.655 2.384 . 0 0 "[ . 1 . 2]" 1
297 1 13 VAL MG1 1 39 ARG QD 4.500 . 6.500 3.675 3.132 4.041 . 0 0 "[ . 1 . 2]" 1
298 1 37 ILE HA 1 39 ARG QD 5.000 . 6.000 5.706 4.274 6.112 0.112 18 0 "[ . 1 . 2]" 1
299 1 13 VAL MG1 1 39 ARG HE 4.500 . 6.000 4.045 2.962 5.230 . 0 0 "[ . 1 . 2]" 1
300 1 39 ARG H 1 40 ARG H 4.500 . 4.500 2.648 2.535 2.773 . 0 0 "[ . 1 . 2]" 1
301 1 39 ARG HA 1 40 ARG H 3.500 . 3.500 2.899 2.848 2.992 . 0 0 "[ . 1 . 2]" 1
302 1 35 SER H 1 40 ARG H 4.500 . 4.500 3.621 3.248 4.466 . 0 0 "[ . 1 . 2]" 1
303 1 38 LEU QD 1 40 ARG QG 4.500 . 8.500 2.417 2.227 2.816 . 0 0 "[ . 1 . 2]" 1
304 1 38 LEU QD 1 40 ARG QD 5.000 . 9.000 2.742 1.619 3.437 . 0 0 "[ . 1 . 2]" 1
305 1 38 LEU QD 1 40 ARG QB 4.000 . 8.000 3.841 2.759 4.273 . 0 0 "[ . 1 . 2]" 1
306 1 37 ILE MD 1 40 ARG HE 5.000 . 6.500 6.435 5.308 6.617 0.117 5 0 "[ . 1 . 2]" 1
307 1 40 ARG HA 1 41 CYS H 3.000 . 3.500 2.393 2.173 3.534 0.034 8 0 "[ . 1 . 2]" 1
308 1 40 ARG QG 1 41 CYS H 3.500 . 4.500 3.767 3.562 4.259 . 0 0 "[ . 1 . 2]" 1
309 1 40 ARG QB 1 41 CYS H 4.500 . 5.500 2.581 1.527 3.049 . 0 0 "[ . 1 . 2]" 1
310 1 41 CYS HA 1 42 LEU H 2.300 . 2.300 2.191 2.128 2.265 . 0 0 "[ . 1 . 2]" 1
311 1 35 SER HA 1 42 LEU H 5.000 . 5.000 4.988 4.223 5.173 0.173 20 0 "[ . 1 . 2]" 1
312 1 4 LYS QB 1 42 LEU QD 4.000 . 8.000 4.032 3.051 4.292 . 0 0 "[ . 1 . 2]" 1
313 1 4 LYS QD 1 42 LEU QD 4.000 . 8.000 2.195 1.520 3.168 . 0 0 "[ . 1 . 2]" 1
314 1 35 SER QB 1 42 LEU HG 4.500 . 5.500 4.185 3.885 4.707 . 0 0 "[ . 1 . 2]" 1
315 1 6 GLU QG 1 42 LEU HG 4.500 . 5.500 2.705 2.206 4.151 . 0 0 "[ . 1 . 2]" 1
316 1 4 LYS QB 1 42 LEU HG 4.500 . 5.500 4.964 3.975 5.510 0.010 15 0 "[ . 1 . 2]" 1
317 1 42 LEU HA 1 43 CYS H 2.300 . 2.300 2.149 2.116 2.190 . 0 0 "[ . 1 . 2]" 1
318 1 42 LEU HB3 1 43 CYS H 4.500 . 4.500 3.532 3.436 3.655 . 0 0 "[ . 1 . 2]" 1
319 1 42 LEU HB2 1 43 CYS H 5.000 . 5.000 4.440 4.392 4.489 . 0 0 "[ . 1 . 2]" 1
320 1 42 LEU QD 1 43 CYS H 4.500 . 7.500 4.154 4.031 4.292 . 0 0 "[ . 1 . 2]" 1
321 1 42 LEU HG 1 43 CYS H 5.000 . 5.000 4.098 3.867 4.353 . 0 0 "[ . 1 . 2]" 1
322 1 4 LYS HA 1 43 CYS H 4.500 . 4.500 4.579 4.521 4.659 0.159 3 0 "[ . 1 . 2]" 1
323 1 33 HIS H 1 43 CYS HA . . 3.600 3.290 3.092 3.508 . 0 0 "[ . 1 . 2]" 1
324 1 43 CYS HA 1 44 THR MG 4.500 . 6.000 4.500 4.108 5.035 . 0 0 "[ . 1 . 2]" 1
325 1 24 CYS HB3 1 43 CYS HB2 5.000 . 5.000 4.191 4.013 4.353 . 0 0 "[ . 1 . 2]" 1
326 1 43 CYS HA 1 44 THR H 2.300 . 2.300 2.171 2.134 2.209 . 0 0 "[ . 1 . 2]" 1
327 1 43 CYS HB3 1 44 THR H 3.500 . 3.500 3.087 2.919 3.263 . 0 0 "[ . 1 . 2]" 1
328 1 43 CYS HB2 1 44 THR H 4.500 . 4.500 4.067 3.943 4.186 . 0 0 "[ . 1 . 2]" 1
329 1 29 PHE QD 1 44 THR H 4.500 . 6.500 3.387 3.189 3.688 . 0 0 "[ . 1 . 2]" 1
330 1 29 PHE HB3 1 44 THR H 4.000 . 4.000 3.204 2.983 3.345 . 0 0 "[ . 1 . 2]" 1
331 1 29 PHE HB2 1 44 THR H 4.500 . 4.500 4.458 4.282 4.553 0.053 14 0 "[ . 1 . 2]" 1
332 1 24 CYS HB3 1 44 THR H 4.500 . 4.500 3.995 3.850 4.209 . 0 0 "[ . 1 . 2]" 1
333 1 3 CYS H 1 44 THR HA 5.000 . 5.000 4.709 4.394 4.999 . 0 0 "[ . 1 . 2]" 1
334 1 2 THR MG 1 44 THR HA 3.500 . 5.000 4.194 3.680 5.084 0.084 9 0 "[ . 1 . 2]" 1
335 1 2 THR MG 1 44 THR HB 2.800 . 4.300 3.463 2.537 4.340 0.040 3 0 "[ . 1 . 2]" 1
336 1 44 THR HA 1 45 LYS H 2.300 . 2.300 2.216 2.150 2.316 0.016 16 0 "[ . 1 . 2]" 1
337 1 44 THR HB 1 45 LYS H 3.000 . 3.000 3.084 2.980 3.217 0.217 16 0 "[ . 1 . 2]" 1
338 1 44 THR MG 1 45 LYS H 3.500 . 5.000 3.164 2.372 3.643 . 0 0 "[ . 1 . 2]" 1
339 1 3 CYS HB2 1 45 LYS H 4.500 . 4.500 3.598 3.024 4.035 . 0 0 "[ . 1 . 2]" 1
340 1 44 THR HA 1 45 LYS HA 4.500 . 4.500 4.454 4.425 4.482 . 0 0 "[ . 1 . 2]" 1
341 1 44 THR HB 1 45 LYS HA 4.500 . 4.500 3.964 3.828 4.153 . 0 0 "[ . 1 . 2]" 1
342 1 30 SER QB 1 45 LYS HA 3.000 . 4.000 2.568 2.261 3.183 . 0 0 "[ . 1 . 2]" 1
343 1 45 LYS HA 1 46 GLU QG 4.000 . 5.000 4.559 3.676 5.209 0.209 17 0 "[ . 1 . 2]" 1
344 1 45 LYS HA 1 46 GLU H 4.500 . 4.500 2.456 2.338 2.928 . 0 0 "[ . 1 . 2]" 1
345 1 45 LYS HB2 1 46 GLU H 3.500 . 3.500 2.236 1.855 2.579 . 0 0 "[ . 1 . 2]" 1
346 1 45 LYS HB3 1 46 GLU H 4.500 . 4.500 3.667 3.395 3.912 . 0 0 "[ . 1 . 2]" 1
347 1 45 LYS QG 1 46 GLU H 4.000 . 5.000 3.127 2.371 3.614 . 0 0 "[ . 1 . 2]" 1
348 1 3 CYS H 1 46 GLU H 5.000 . 5.000 4.887 4.698 5.075 0.075 16 0 "[ . 1 . 2]" 1
349 1 2 THR MG 1 46 GLU HA 4.000 . 5.500 4.275 3.458 5.459 . 0 0 "[ . 1 . 2]" 1
350 1 45 LYS QG 1 46 GLU QB 4.000 . 6.000 4.779 4.109 5.148 . 0 0 "[ . 1 . 2]" 1
351 1 1 ALA MB 1 46 GLU QB 4.000 . 6.500 4.609 2.837 6.505 0.005 19 0 "[ . 1 . 2]" 1
352 1 46 GLU HA 1 47 CYS H 2.300 . 2.300 2.229 2.155 2.286 . 0 0 "[ . 1 . 2]" 1
353 1 2 THR HA 1 47 CYS H 4.500 . 4.500 3.747 2.993 4.568 0.068 20 0 "[ . 1 . 2]" 1
354 1 46 GLU QB 1 47 CYS H 4.000 . 5.000 2.852 2.648 3.284 . 0 0 "[ . 1 . 2]" 1
355 1 46 GLU QG 1 47 CYS H 3.500 . 4.500 3.991 3.658 4.534 0.034 18 0 "[ . 1 . 2]" 1
356 1 3 CYS H 1 47 CYS H 4.500 . 4.500 4.131 3.603 4.509 0.009 6 0 "[ . 1 . 2]" 1
357 1 1 ALA HA 1 47 CYS H 4.500 3.500 4.500 3.882 3.382 4.721 0.221 4 0 "[ . 1 . 2]" 1
358 1 3 CYS HB2 1 47 CYS HA 4.500 . 5.200 5.289 5.236 5.355 0.155 17 0 "[ . 1 . 2]" 1
359 1 45 LYS QE 1 47 CYS HA 5.000 . 6.000 5.057 3.997 6.006 0.006 7 0 "[ . 1 . 2]" 1
360 1 3 CYS HB2 1 47 CYS HB3 4.500 . 4.500 3.056 2.887 3.598 . 0 0 "[ . 1 . 2]" 1
361 1 45 LYS QE 1 47 CYS HB3 5.000 . 6.000 3.547 2.557 5.012 . 0 0 "[ . 1 . 2]" 1
362 1 45 LYS QG 1 47 CYS HB3 4.500 . 5.500 3.327 2.809 3.515 . 0 0 "[ . 1 . 2]" 1
363 1 3 CYS H 1 45 LYS H 4.000 . 4.000 3.046 2.716 3.390 . 0 0 "[ . 1 . 2]" 1
364 1 4 LYS HA 1 45 LYS H 3.500 . 3.900 3.847 3.621 3.943 0.043 12 0 "[ . 1 . 2]" 1
365 1 5 ALA H 1 43 CYS H 3.300 . 3.700 2.955 2.854 3.092 . 0 0 "[ . 1 . 2]" 1
366 1 5 ALA H 1 44 THR HA 3.500 . 3.900 3.777 3.551 3.937 0.037 14 0 "[ . 1 . 2]" 1
367 1 6 GLU HA 1 43 CYS H 3.200 . 3.600 2.528 2.230 2.734 . 0 0 "[ . 1 . 2]" 1
368 1 6 GLU HA 1 42 LEU HA 2.300 . 2.500 2.046 1.886 2.219 . 0 0 "[ . 1 . 2]" 1
369 1 7 CYS H 1 42 LEU HA 3.200 . 3.600 3.667 3.604 3.738 0.138 2 0 "[ . 1 . 2]" 1
370 1 31 ASP H 1 45 LYS HA 4.500 . 4.500 3.839 3.467 4.192 . 0 0 "[ . 1 . 2]" 1
371 1 31 ASP H 1 44 THR H 3.300 . 3.700 3.213 3.036 3.404 . 0 0 "[ . 1 . 2]" 1
372 1 32 GLY QA 1 44 THR H 3.200 . 4.600 2.835 2.566 3.278 . 0 0 "[ . 1 . 2]" 1
373 1 33 HIS H 1 42 LEU H 4.000 . 4.500 3.450 3.226 3.776 . 0 0 "[ . 1 . 2]" 1
374 1 34 CYS HA 1 42 LEU H 4.500 . 4.500 2.994 2.522 3.767 . 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 30
_Distance_constraint_stats_list.Viol_count 96
_Distance_constraint_stats_list.Viol_total 88.111
_Distance_constraint_stats_list.Viol_max 0.147
_Distance_constraint_stats_list.Viol_rms 0.0215
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0073
_Distance_constraint_stats_list.Viol_average_violations_only 0.0459
_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 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 CYS 0.232 0.085 4 0 "[ . 1 . 2]"
1 17 LYS 0.015 0.015 2 0 "[ . 1 . 2]"
1 18 LYS 0.011 0.011 9 0 "[ . 1 . 2]"
1 19 PRO 1.074 0.139 17 0 "[ . 1 . 2]"
1 20 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 VAL 0.015 0.015 2 0 "[ . 1 . 2]"
1 22 ALA 1.553 0.147 3 0 "[ . 1 . 2]"
1 23 CYS 2.291 0.139 17 0 "[ . 1 . 2]"
1 24 CYS 0.097 0.041 11 0 "[ . 1 . 2]"
1 25 LYS 0.218 0.029 3 0 "[ . 1 . 2]"
1 26 LYS 1.542 0.147 3 0 "[ . 1 . 2]"
1 27 ALA 1.217 0.103 17 0 "[ . 1 . 2]"
1 28 LYS 0.218 0.029 3 0 "[ . 1 . 2]"
1 29 PHE 0.097 0.041 11 0 "[ . 1 . 2]"
1 31 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 CYS 0.232 0.085 4 0 "[ . 1 . 2]"
1 42 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 43 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 45 LYS 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 5 ALA H 1 43 CYS O 1.900 . 2.200 1.896 1.757 2.001 . 0 0 "[ . 1 . 2]" 2
2 1 5 ALA N 1 43 CYS O 2.700 2.100 3.000 2.833 2.726 2.933 . 0 0 "[ . 1 . 2]" 2
3 1 7 CYS H 1 41 CYS O 1.900 . 2.200 1.981 1.728 2.208 0.008 4 0 "[ . 1 . 2]" 2
4 1 7 CYS N 1 41 CYS O 2.700 2.100 3.000 2.897 2.665 3.085 0.085 4 0 "[ . 1 . 2]" 2
5 1 17 LYS O 1 21 VAL H 1.900 . 2.200 1.865 1.666 2.042 . 0 0 "[ . 1 . 2]" 2
6 1 17 LYS O 1 21 VAL N 2.700 2.100 3.000 2.838 2.645 3.015 0.015 2 0 "[ . 1 . 2]" 2
7 1 18 LYS O 1 22 ALA H 1.900 . 2.200 1.933 1.809 2.115 . 0 0 "[ . 1 . 2]" 2
8 1 18 LYS O 1 22 ALA N 2.700 2.100 3.000 2.870 2.735 3.011 0.011 9 0 "[ . 1 . 2]" 2
9 1 19 PRO O 1 23 CYS H 1.900 . 2.200 2.126 2.075 2.196 . 0 0 "[ . 1 . 2]" 2
10 1 19 PRO O 1 23 CYS N 2.700 2.100 3.000 3.054 3.005 3.139 0.139 17 0 "[ . 1 . 2]" 2
11 1 20 CYS O 1 24 CYS H 1.900 . 2.200 1.849 1.746 1.927 . 0 0 "[ . 1 . 2]" 2
12 1 20 CYS O 1 24 CYS N 2.700 2.100 3.000 2.818 2.721 2.891 . 0 0 "[ . 1 . 2]" 2
13 1 21 VAL O 1 25 LYS H 1.900 . 2.200 1.803 1.726 1.892 . 0 0 "[ . 1 . 2]" 2
14 1 21 VAL O 1 25 LYS N 2.700 2.100 3.000 2.709 2.617 2.832 . 0 0 "[ . 1 . 2]" 2
15 1 22 ALA O 1 26 LYS H 1.900 . 2.200 2.128 2.092 2.205 0.005 5 0 "[ . 1 . 2]" 2
16 1 22 ALA O 1 26 LYS N 2.700 2.100 3.000 3.077 3.042 3.147 0.147 3 0 "[ . 1 . 2]" 2
17 1 23 CYS O 1 27 ALA H 1.900 . 2.200 2.234 2.188 2.303 0.103 17 0 "[ . 1 . 2]" 2
18 1 23 CYS O 1 27 ALA N 2.700 2.100 3.000 3.008 2.840 3.083 0.083 11 0 "[ . 1 . 2]" 2
19 1 25 LYS O 1 28 LYS H 1.900 . 2.200 2.117 2.047 2.154 . 0 0 "[ . 1 . 2]" 2
20 1 25 LYS O 1 28 LYS N 2.700 2.100 3.000 3.000 2.920 3.029 0.029 3 0 "[ . 1 . 2]" 2
21 1 24 CYS O 1 29 PHE H 1.900 . 2.200 1.985 1.712 2.241 0.041 11 0 "[ . 1 . 2]" 2
22 1 24 CYS O 1 29 PHE N 2.700 2.100 3.000 2.754 2.650 2.835 . 0 0 "[ . 1 . 2]" 2
23 1 33 HIS H 1 42 LEU O 1.900 . 2.200 1.735 1.677 1.830 . 0 0 "[ . 1 . 2]" 2
24 1 33 HIS N 1 42 LEU O 2.700 2.100 3.000 2.710 2.662 2.778 . 0 0 "[ . 1 . 2]" 2
25 1 5 ALA O 1 43 CYS H 1.900 . 2.200 1.923 1.813 2.092 . 0 0 "[ . 1 . 2]" 2
26 1 5 ALA O 1 43 CYS N 2.700 2.100 3.000 2.811 2.726 2.921 . 0 0 "[ . 1 . 2]" 2
27 1 31 ASP O 1 44 THR H 1.900 . 2.200 1.809 1.737 2.077 . 0 0 "[ . 1 . 2]" 2
28 1 31 ASP O 1 44 THR N 2.700 2.100 3.000 2.766 2.665 2.993 . 0 0 "[ . 1 . 2]" 2
29 1 3 CYS O 1 45 LYS H 1.900 . 2.200 1.969 1.862 2.127 . 0 0 "[ . 1 . 2]" 2
30 1 3 CYS O 1 45 LYS N 2.700 2.100 3.000 2.869 2.768 2.993 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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