NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
431010 |
2jp9   |
15532 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2jp9
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 76
_Distance_constraint_stats_list.Viol_count 235
_Distance_constraint_stats_list.Viol_total 702.589
_Distance_constraint_stats_list.Viol_max 0.619
_Distance_constraint_stats_list.Viol_rms 0.0704
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0231
_Distance_constraint_stats_list.Viol_average_violations_only 0.1495
_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
3 67 PHE 10.470 0.335 12 0 "[ . 1 . 2]"
3 68 GLN 3.865 0.313 8 0 "[ . 1 . 2]"
3 69 CYS 6.503 0.274 17 0 "[ . 1 . 2]"
3 70 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
3 74 ARG 7.622 0.313 8 0 "[ . 1 . 2]"
3 75 LYS 1.829 0.136 6 0 "[ . 1 . 2]"
3 76 PHE 8.061 0.335 12 0 "[ . 1 . 2]"
3 77 SER 3.326 0.199 4 0 "[ . 1 . 2]"
3 79 SER 2.493 0.326 4 0 "[ . 1 . 2]"
3 80 ASP 8.014 0.619 11 5 "[ - * * 1+ . * 2]"
3 81 HIS 2.135 0.132 13 0 "[ . 1 . 2]"
3 82 LEU 2.493 0.326 4 0 "[ . 1 . 2]"
3 83 LYS 9.651 0.619 11 5 "[ - * * 1+ . * 2]"
3 84 THR 2.135 0.132 13 0 "[ . 1 . 2]"
3 85 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
3 86 THR 1.637 0.120 13 0 "[ . 1 . 2]"
3 87 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
3 88 THR 0.013 0.013 16 0 "[ . 1 . 2]"
3 89 HIS 0.013 0.013 16 0 "[ . 1 . 2]"
3 90 THR 0.000 0.000 . 0 "[ . 1 . 2]"
3 91 GLY 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 3 67 PHE HA 3 68 GLN H . . 2.700 2.339 2.200 2.561 . 0 0 "[ . 1 . 2]" 1
2 3 68 GLN HA 3 69 CYS H . . 2.700 2.183 2.148 2.219 . 0 0 "[ . 1 . 2]" 1
3 3 69 CYS HA 3 70 LYS H . . 2.700 2.234 2.136 2.364 . 0 0 "[ . 1 . 2]" 1
4 3 74 ARG HA 3 75 LYS H . . 2.700 2.173 2.134 2.222 . 0 0 "[ . 1 . 2]" 1
5 3 75 LYS HA 3 76 PHE H . . 2.700 2.179 2.126 2.238 . 0 0 "[ . 1 . 2]" 1
6 3 76 PHE HA 3 77 SER H . . 2.700 2.388 2.349 2.458 . 0 0 "[ . 1 . 2]" 1
7 3 68 GLN HA 3 75 LYS HA . . 2.700 2.057 1.869 2.205 . 0 0 "[ . 1 . 2]" 1
8 3 68 GLN HA 3 76 PHE H . . 3.300 3.274 2.937 3.448 0.148 14 0 "[ . 1 . 2]" 1
9 3 69 CYS H 3 75 LYS HA . . 3.300 3.384 3.347 3.436 0.136 6 0 "[ . 1 . 2]" 1
10 3 67 PHE H 3 77 SER HA . . 3.300 3.466 3.415 3.499 0.199 4 0 "[ . 1 . 2]" 1
11 3 68 GLN HA 3 74 ARG H . . 5.000 5.139 5.022 5.313 0.313 8 0 "[ . 1 . 2]" 1
12 3 67 PHE H 3 75 LYS HA . . 5.000 4.940 4.772 5.027 0.027 14 0 "[ . 1 . 2]" 1
13 3 67 PHE H 3 76 PHE H . . 3.500 3.392 3.247 3.517 0.017 9 0 "[ . 1 . 2]" 1
14 3 67 PHE O 3 76 PHE H . . 1.800 1.830 1.729 2.030 0.230 19 0 "[ . 1 . 2]" 1
15 3 67 PHE O 3 76 PHE N . . 3.000 2.779 2.686 2.855 . 0 0 "[ . 1 . 2]" 1
16 3 69 CYS H 3 74 ARG O . . 1.800 1.883 1.770 2.019 0.219 7 0 "[ . 1 . 2]" 1
17 3 69 CYS N 3 74 ARG O . . 2.700 2.856 2.762 2.974 0.274 17 0 "[ . 1 . 2]" 1
18 3 67 PHE H 3 76 PHE O . . 1.800 2.080 2.033 2.135 0.335 12 0 "[ . 1 . 2]" 1
19 3 67 PHE N 3 76 PHE O . . 3.000 2.981 2.921 3.059 0.059 10 0 "[ . 1 . 2]" 1
20 3 79 SER H 3 80 ASP H . . 3.000 2.698 2.442 2.995 . 0 0 "[ . 1 . 2]" 1
21 3 80 ASP H 3 81 HIS H . . 3.000 2.820 2.369 2.965 . 0 0 "[ . 1 . 2]" 1
22 3 81 HIS H 3 82 LEU H . . 3.000 2.627 2.362 2.961 . 0 0 "[ . 1 . 2]" 1
23 3 82 LEU H 3 83 LYS H . . 3.000 2.758 2.623 2.861 . 0 0 "[ . 1 . 2]" 1
24 3 83 LYS H 3 84 THR H . . 3.000 2.639 2.596 2.667 . 0 0 "[ . 1 . 2]" 1
25 3 84 THR H 3 85 HIS H . . 3.000 2.704 2.662 2.763 . 0 0 "[ . 1 . 2]" 1
26 3 85 HIS H 3 86 THR H . . 3.000 2.658 2.623 2.692 . 0 0 "[ . 1 . 2]" 1
27 3 86 THR H 3 87 ARG H . . 3.000 2.822 2.751 2.854 . 0 0 "[ . 1 . 2]" 1
28 3 87 ARG H 3 88 THR H . . 3.000 2.628 2.470 2.708 . 0 0 "[ . 1 . 2]" 1
29 3 88 THR H 3 89 HIS H . . 3.000 2.684 2.433 3.013 0.013 16 0 "[ . 1 . 2]" 1
30 3 89 HIS H 3 90 THR H . . 3.000 2.237 2.112 2.445 . 0 0 "[ . 1 . 2]" 1
31 3 90 THR H 3 91 GLY H . . 3.000 2.520 2.368 2.713 . 0 0 "[ . 1 . 2]" 1
32 3 79 SER H 3 81 HIS H . . 5.000 4.308 4.017 4.795 . 0 0 "[ . 1 . 2]" 1
33 3 80 ASP H 3 82 LEU H . . 5.000 4.157 3.588 4.295 . 0 0 "[ . 1 . 2]" 1
34 3 81 HIS H 3 83 LYS H . . 5.000 4.224 3.970 4.482 . 0 0 "[ . 1 . 2]" 1
35 3 82 LEU H 3 84 THR H . . 5.000 3.968 3.847 4.120 . 0 0 "[ . 1 . 2]" 1
36 3 83 LYS H 3 85 HIS H . . 5.000 4.299 4.214 4.382 . 0 0 "[ . 1 . 2]" 1
37 3 84 THR H 3 86 THR H . . 5.000 3.850 3.790 3.948 . 0 0 "[ . 1 . 2]" 1
38 3 85 HIS H 3 87 ARG H . . 5.000 4.276 4.158 4.350 . 0 0 "[ . 1 . 2]" 1
39 3 86 THR H 3 88 THR H . . 5.000 4.183 3.885 4.407 . 0 0 "[ . 1 . 2]" 1
40 3 87 ARG H 3 89 HIS H . . 5.000 4.319 4.014 4.545 . 0 0 "[ . 1 . 2]" 1
41 3 88 THR H 3 90 THR H . . 5.000 3.814 3.619 4.006 . 0 0 "[ . 1 . 2]" 1
42 3 89 HIS H 3 91 GLY H . . 5.000 3.972 3.840 4.135 . 0 0 "[ . 1 . 2]" 1
43 3 79 SER HA 3 81 HIS H . . 5.000 4.442 4.131 4.976 . 0 0 "[ . 1 . 2]" 1
44 3 80 ASP HA 3 82 LEU H . . 5.000 4.528 4.280 4.633 . 0 0 "[ . 1 . 2]" 1
45 3 81 HIS HA 3 83 LYS H . . 5.000 4.677 4.484 4.757 . 0 0 "[ . 1 . 2]" 1
46 3 82 LEU HA 3 84 THR H . . 5.000 4.327 4.211 4.428 . 0 0 "[ . 1 . 2]" 1
47 3 83 LYS HA 3 85 HIS H . . 5.000 4.709 4.614 4.775 . 0 0 "[ . 1 . 2]" 1
48 3 84 THR HA 3 86 THR H . . 5.000 4.312 4.246 4.466 . 0 0 "[ . 1 . 2]" 1
49 3 85 HIS HA 3 87 ARG H . . 5.000 4.071 3.974 4.166 . 0 0 "[ . 1 . 2]" 1
50 3 86 THR HA 3 88 THR H . . 5.000 3.981 3.856 4.314 . 0 0 "[ . 1 . 2]" 1
51 3 87 ARG HA 3 89 HIS H . . 5.000 3.981 3.754 4.161 . 0 0 "[ . 1 . 2]" 1
52 3 88 THR HA 3 90 THR H . . 5.000 4.314 4.073 4.822 . 0 0 "[ . 1 . 2]" 1
53 3 89 HIS HA 3 91 GLY H . . 5.000 3.956 3.689 4.292 . 0 0 "[ . 1 . 2]" 1
54 3 79 SER HA 3 82 LEU H . . 5.000 3.307 2.961 3.419 . 0 0 "[ . 1 . 2]" 1
55 3 80 ASP HA 3 83 LYS H . . 5.000 3.565 3.471 3.679 . 0 0 "[ . 1 . 2]" 1
56 3 81 HIS HA 3 84 THR H . . 5.000 3.414 3.223 3.567 . 0 0 "[ . 1 . 2]" 1
57 3 82 LEU HA 3 85 HIS H . . 5.000 3.417 3.329 3.536 . 0 0 "[ . 1 . 2]" 1
58 3 83 LYS HA 3 86 THR H . . 5.000 3.363 3.163 3.489 . 0 0 "[ . 1 . 2]" 1
59 3 84 THR HA 3 87 ARG H . . 5.000 3.596 3.350 3.701 . 0 0 "[ . 1 . 2]" 1
60 3 85 HIS HA 3 88 THR H . . 5.000 3.397 3.109 3.541 . 0 0 "[ . 1 . 2]" 1
61 3 86 THR HA 3 89 HIS H . . 5.000 3.539 3.250 3.842 . 0 0 "[ . 1 . 2]" 1
62 3 87 ARG HA 3 90 THR H . . 5.000 2.880 2.713 2.981 . 0 0 "[ . 1 . 2]" 1
63 3 88 THR HA 3 91 GLY H . . 5.000 3.962 3.583 4.349 . 0 0 "[ . 1 . 2]" 1
64 3 79 SER HA 3 83 LYS H . . 5.000 3.768 3.671 3.852 . 0 0 "[ . 1 . 2]" 1
65 3 80 ASP HA 3 84 THR H . . 5.000 3.976 3.874 4.075 . 0 0 "[ . 1 . 2]" 1
66 3 81 HIS HA 3 85 HIS H . . 5.000 3.794 3.698 3.894 . 0 0 "[ . 1 . 2]" 1
67 3 82 LEU HA 3 86 THR H . . 5.000 3.894 3.809 3.961 . 0 0 "[ . 1 . 2]" 1
68 3 79 SER HA 3 82 LEU HB2 . . 3.300 3.379 2.673 3.626 0.326 4 0 "[ . 1 . 2]" 1
69 3 79 SER HA 3 82 LEU HB3 . . 3.300 2.456 2.125 2.623 . 0 0 "[ . 1 . 2]" 1
70 3 80 ASP HA 3 83 LYS HB2 . . 3.300 3.701 3.513 3.919 0.619 11 5 "[ - * * 1+ . * 2]" 1
71 3 80 ASP HA 3 83 LYS HB3 . . 3.300 2.815 2.636 3.088 . 0 0 "[ . 1 . 2]" 1
72 3 81 HIS HA 3 84 THR HB . . 3.300 2.334 2.194 2.494 . 0 0 "[ . 1 . 2]" 1
73 3 81 HIS HA 3 84 THR MG . . 3.300 3.407 3.385 3.432 0.132 13 0 "[ . 1 . 2]" 1
74 3 82 LEU HA 3 85 HIS QB . . 3.300 2.473 2.329 2.570 . 0 0 "[ . 1 . 2]" 1
75 3 83 LYS HA 3 86 THR HB . . 3.300 2.461 2.210 2.654 . 0 0 "[ . 1 . 2]" 1
76 3 83 LYS HA 3 86 THR MG . . 3.300 3.382 3.347 3.420 0.120 13 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 73
_Distance_constraint_stats_list.Viol_count 160
_Distance_constraint_stats_list.Viol_total 371.416
_Distance_constraint_stats_list.Viol_max 0.490
_Distance_constraint_stats_list.Viol_rms 0.0459
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0127
_Distance_constraint_stats_list.Viol_average_violations_only 0.1161
_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
3 37 TYR 6.586 0.266 19 0 "[ . 1 . 2]"
3 38 GLN 4.164 0.241 16 0 "[ . 1 . 2]"
3 39 CYS 4.782 0.204 12 0 "[ . 1 . 2]"
3 40 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
3 46 ARG 6.656 0.241 16 0 "[ . 1 . 2]"
3 47 ARG 1.946 0.204 12 0 "[ . 1 . 2]"
3 48 PHE 3.865 0.266 19 0 "[ . 1 . 2]"
3 49 SER 3.065 0.211 5 0 "[ . 1 . 2]"
3 51 SER 0.000 0.000 . 0 "[ . 1 . 2]"
3 52 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
3 53 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
3 54 LEU 2.983 0.490 13 0 "[ . 1 . 2]"
3 55 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
3 56 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
3 57 HIS 2.983 0.490 13 0 "[ . 1 . 2]"
3 58 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
3 59 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
3 60 ARG 0.027 0.027 20 0 "[ . 1 . 2]"
3 61 HIS 0.029 0.029 8 0 "[ . 1 . 2]"
3 62 THR 0.027 0.027 20 0 "[ . 1 . 2]"
3 63 GLY 0.029 0.029 8 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 3 37 TYR HA 3 38 GLN H . . 2.700 2.440 2.190 2.585 . 0 0 "[ . 1 . 2]" 2
2 3 38 GLN HA 3 39 CYS H . . 2.700 2.277 2.180 2.358 . 0 0 "[ . 1 . 2]" 2
3 3 39 CYS HA 3 40 ASP H . . 2.700 2.259 2.163 2.492 . 0 0 "[ . 1 . 2]" 2
4 3 46 ARG HA 3 47 ARG H . . 2.700 2.306 2.148 2.593 . 0 0 "[ . 1 . 2]" 2
5 3 47 ARG HA 3 48 PHE H . . 2.700 2.261 2.121 2.314 . 0 0 "[ . 1 . 2]" 2
6 3 48 PHE HA 3 49 SER H . . 2.700 2.377 2.204 2.460 . 0 0 "[ . 1 . 2]" 2
7 3 38 GLN HA 3 47 ARG HA . . 2.700 1.985 1.941 2.078 . 0 0 "[ . 1 . 2]" 2
8 3 38 GLN HA 3 48 PHE H . . 3.300 3.286 3.074 3.403 0.103 7 0 "[ . 1 . 2]" 2
9 3 39 CYS H 3 47 ARG HA . . 3.300 3.390 3.310 3.504 0.204 12 0 "[ . 1 . 2]" 2
10 3 37 TYR H 3 49 SER HA . . 3.300 3.453 3.377 3.511 0.211 5 0 "[ . 1 . 2]" 2
11 3 38 GLN HA 3 46 ARG H . . 5.000 5.184 5.104 5.241 0.241 16 0 "[ . 1 . 2]" 2
12 3 37 TYR H 3 47 ARG HA . . 5.000 4.805 4.623 5.063 0.063 7 0 "[ . 1 . 2]" 2
13 3 37 TYR H 3 48 PHE H . . 3.500 2.979 2.749 3.512 0.012 19 0 "[ . 1 . 2]" 2
14 3 37 TYR O 3 48 PHE H . . 1.800 1.881 1.758 2.005 0.205 15 0 "[ . 1 . 2]" 2
15 3 37 TYR O 3 48 PHE N . . 3.000 2.857 2.757 2.945 . 0 0 "[ . 1 . 2]" 2
16 3 39 CYS H 3 46 ARG O . . 1.800 1.829 1.753 1.920 0.120 10 0 "[ . 1 . 2]" 2
17 3 39 CYS N 3 46 ARG O . . 2.700 2.812 2.738 2.878 0.178 16 0 "[ . 1 . 2]" 2
18 3 37 TYR H 3 48 PHE O . . 1.800 1.885 1.808 2.066 0.266 19 0 "[ . 1 . 2]" 2
19 3 37 TYR N 3 48 PHE O . . 3.000 2.869 2.806 2.987 . 0 0 "[ . 1 . 2]" 2
20 3 51 SER H 3 52 ASP H . . 3.000 2.763 2.580 2.871 . 0 0 "[ . 1 . 2]" 2
21 3 52 ASP H 3 53 GLN H . . 3.000 2.781 2.663 2.966 . 0 0 "[ . 1 . 2]" 2
22 3 53 GLN H 3 54 LEU H . . 3.000 2.628 2.487 2.739 . 0 0 "[ . 1 . 2]" 2
23 3 54 LEU H 3 55 LYS H . . 3.000 2.744 2.634 2.820 . 0 0 "[ . 1 . 2]" 2
24 3 55 LYS H 3 56 ARG H . . 3.000 2.778 2.659 2.865 . 0 0 "[ . 1 . 2]" 2
25 3 56 ARG H 3 57 HIS H . . 3.000 2.720 2.639 2.782 . 0 0 "[ . 1 . 2]" 2
26 3 57 HIS H 3 58 GLN H . . 3.000 2.800 2.741 2.824 . 0 0 "[ . 1 . 2]" 2
27 3 58 GLN H 3 59 ARG H . . 3.000 2.849 2.754 2.906 . 0 0 "[ . 1 . 2]" 2
28 3 59 ARG H 3 60 ARG H . . 3.000 2.726 2.645 2.807 . 0 0 "[ . 1 . 2]" 2
29 3 60 ARG H 3 61 HIS H . . 3.000 2.666 2.557 2.794 . 0 0 "[ . 1 . 2]" 2
30 3 61 HIS H 3 62 THR H . . 3.000 2.352 2.091 2.534 . 0 0 "[ . 1 . 2]" 2
31 3 62 THR H 3 63 GLY H . . 3.000 2.408 1.888 2.726 . 0 0 "[ . 1 . 2]" 2
32 3 51 SER H 3 53 GLN H . . 5.000 4.217 4.077 4.345 . 0 0 "[ . 1 . 2]" 2
33 3 52 ASP H 3 54 LEU H . . 5.000 4.329 4.100 4.471 . 0 0 "[ . 1 . 2]" 2
34 3 53 GLN H 3 55 LYS H . . 5.000 4.052 3.853 4.211 . 0 0 "[ . 1 . 2]" 2
35 3 54 LEU H 3 56 ARG H . . 5.000 4.204 4.017 4.417 . 0 0 "[ . 1 . 2]" 2
36 3 55 LYS H 3 57 HIS H . . 5.000 4.154 4.058 4.282 . 0 0 "[ . 1 . 2]" 2
37 3 56 ARG H 3 58 GLN H . . 5.000 4.178 4.093 4.295 . 0 0 "[ . 1 . 2]" 2
38 3 57 HIS H 3 59 ARG H . . 5.000 4.236 3.930 4.351 . 0 0 "[ . 1 . 2]" 2
39 3 58 GLN H 3 60 ARG H . . 5.000 4.384 4.298 4.586 . 0 0 "[ . 1 . 2]" 2
40 3 59 ARG H 3 61 HIS H . . 5.000 4.276 4.125 4.438 . 0 0 "[ . 1 . 2]" 2
41 3 60 ARG H 3 62 THR H . . 5.000 4.069 3.885 4.320 . 0 0 "[ . 1 . 2]" 2
42 3 61 HIS H 3 63 GLY H . . 5.000 3.877 3.643 4.252 . 0 0 "[ . 1 . 2]" 2
43 3 51 SER HA 3 53 GLN H . . 5.000 4.370 4.222 4.513 . 0 0 "[ . 1 . 2]" 2
44 3 52 ASP HA 3 54 LEU H . . 5.000 4.590 4.420 4.768 . 0 0 "[ . 1 . 2]" 2
45 3 53 GLN HA 3 55 LYS H . . 5.000 4.615 4.409 4.770 . 0 0 "[ . 1 . 2]" 2
46 3 54 LEU HA 3 56 ARG H . . 5.000 4.581 4.396 4.756 . 0 0 "[ . 1 . 2]" 2
47 3 55 LYS HA 3 57 HIS H . . 5.000 4.517 4.445 4.605 . 0 0 "[ . 1 . 2]" 2
48 3 56 ARG HA 3 58 GLN H . . 5.000 4.475 4.406 4.710 . 0 0 "[ . 1 . 2]" 2
49 3 57 HIS HA 3 59 ARG H . . 5.000 4.009 3.788 4.102 . 0 0 "[ . 1 . 2]" 2
50 3 58 GLN HA 3 60 ARG H . . 5.000 4.004 3.896 4.128 . 0 0 "[ . 1 . 2]" 2
51 3 59 ARG HA 3 61 HIS H . . 5.000 4.133 3.875 4.331 . 0 0 "[ . 1 . 2]" 2
52 3 60 ARG HA 3 62 THR H . . 5.000 4.534 3.816 5.027 0.027 20 0 "[ . 1 . 2]" 2
53 3 61 HIS HA 3 63 GLY H . . 5.000 4.231 3.783 5.029 0.029 8 0 "[ . 1 . 2]" 2
54 3 51 SER HA 3 54 LEU H . . 5.000 3.519 3.339 3.653 . 0 0 "[ . 1 . 2]" 2
55 3 52 ASP HA 3 55 LYS H . . 5.000 3.406 3.211 3.738 . 0 0 "[ . 1 . 2]" 2
56 3 53 GLN HA 3 56 ARG H . . 5.000 3.517 3.244 3.837 . 0 0 "[ . 1 . 2]" 2
57 3 54 LEU HA 3 57 HIS H . . 5.000 3.405 3.222 3.598 . 0 0 "[ . 1 . 2]" 2
58 3 55 LYS HA 3 58 GLN H . . 5.000 3.371 3.212 3.581 . 0 0 "[ . 1 . 2]" 2
59 3 56 ARG HA 3 59 ARG H . . 5.000 3.600 3.345 3.732 . 0 0 "[ . 1 . 2]" 2
60 3 57 HIS HA 3 60 ARG H . . 5.000 3.541 3.350 3.816 . 0 0 "[ . 1 . 2]" 2
61 3 58 GLN HA 3 61 HIS H . . 5.000 3.332 3.116 3.710 . 0 0 "[ . 1 . 2]" 2
62 3 59 ARG HA 3 62 THR H . . 5.000 3.285 3.028 3.431 . 0 0 "[ . 1 . 2]" 2
63 3 60 ARG HA 3 63 GLY H . . 5.000 3.983 3.610 4.526 . 0 0 "[ . 1 . 2]" 2
64 3 51 SER HA 3 55 LYS H . . 5.000 3.897 3.690 4.012 . 0 0 "[ . 1 . 2]" 2
65 3 52 ASP HA 3 56 ARG H . . 5.000 3.748 3.537 3.921 . 0 0 "[ . 1 . 2]" 2
66 3 53 GLN HA 3 57 HIS H . . 5.000 3.950 3.773 4.087 . 0 0 "[ . 1 . 2]" 2
67 3 54 LEU HA 3 58 GLN H . . 5.000 4.068 3.786 4.252 . 0 0 "[ . 1 . 2]" 2
68 3 51 SER HA 3 54 LEU QB . . 3.300 2.640 2.398 2.893 . 0 0 "[ . 1 . 2]" 2
69 3 52 ASP HA 3 55 LYS QB . . 3.300 2.346 2.151 2.690 . 0 0 "[ . 1 . 2]" 2
70 3 53 GLN HA 3 56 ARG QB . . 3.300 2.586 2.264 2.941 . 0 0 "[ . 1 . 2]" 2
71 3 54 LEU HA 3 57 HIS HB2 . . 3.300 3.431 3.148 3.790 0.490 13 0 "[ . 1 . 2]" 2
72 3 54 LEU HA 3 57 HIS HB3 . . 3.300 2.419 2.322 2.532 . 0 0 "[ . 1 . 2]" 2
73 3 55 LYS HA 3 58 GLN QB . . 3.300 2.666 2.327 2.973 . 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 66
_Distance_constraint_stats_list.Viol_count 182
_Distance_constraint_stats_list.Viol_total 526.200
_Distance_constraint_stats_list.Viol_max 0.495
_Distance_constraint_stats_list.Viol_rms 0.0598
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0199
_Distance_constraint_stats_list.Viol_average_violations_only 0.1446
_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
3 95 PHE 12.323 0.265 6 0 "[ . 1 . 2]"
3 96 SER 4.540 0.181 4 0 "[ . 1 . 2]"
3 97 CYS 3.425 0.180 10 0 "[ . 1 . 2]"
3 98 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
3 104 LYS 4.691 0.181 4 0 "[ . 1 . 2]"
3 105 LYS 1.397 0.180 10 0 "[ . 1 . 2]"
3 106 PHE 9.711 0.265 6 0 "[ . 1 . 2]"
3 107 ALA 4.488 0.264 10 0 "[ . 1 . 2]"
3 109 SER 0.000 0.000 . 0 "[ . 1 . 2]"
3 110 ASP 0.495 0.495 11 0 "[ . 1 . 2]"
3 111 GLU 4.592 0.452 11 0 "[ . 1 . 2]"
3 112 LEU 0.684 0.235 10 0 "[ . 1 . 2]"
3 113 VAL 0.495 0.495 11 0 "[ . 1 . 2]"
3 114 ARG 4.592 0.452 11 0 "[ . 1 . 2]"
3 115 HIS 0.936 0.235 10 0 "[ . 1 . 2]"
3 116 HIS 0.252 0.069 19 0 "[ . 1 . 2]"
3 117 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
3 118 MET 0.000 0.000 . 0 "[ . 1 . 2]"
3 119 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 3 95 PHE HA 3 96 SER H . . 2.700 2.384 2.333 2.432 . 0 0 "[ . 1 . 2]" 3
2 3 96 SER HA 3 97 CYS H . . 2.700 2.222 2.200 2.243 . 0 0 "[ . 1 . 2]" 3
3 3 97 CYS HA 3 98 ARG H . . 2.700 2.322 2.141 2.388 . 0 0 "[ . 1 . 2]" 3
4 3 104 LYS HA 3 105 LYS H . . 2.700 2.243 2.155 2.513 . 0 0 "[ . 1 . 2]" 3
5 3 105 LYS HA 3 106 PHE H . . 2.700 2.181 2.142 2.214 . 0 0 "[ . 1 . 2]" 3
6 3 106 PHE HA 3 107 ALA H . . 2.700 2.387 2.303 2.451 . 0 0 "[ . 1 . 2]" 3
7 3 96 SER HA 3 105 LYS HA . . 2.700 1.951 1.877 2.020 . 0 0 "[ . 1 . 2]" 3
8 3 96 SER HA 3 106 PHE H . . 3.300 3.387 3.167 3.456 0.156 1 0 "[ . 1 . 2]" 3
9 3 97 CYS H 3 105 LYS HA . . 3.300 3.370 3.312 3.480 0.180 10 0 "[ . 1 . 2]" 3
10 3 95 PHE H 3 107 ALA HA . . 3.300 3.524 3.469 3.564 0.264 10 0 "[ . 1 . 2]" 3
11 3 96 SER HA 3 104 LYS H . . 5.000 5.133 5.064 5.181 0.181 4 0 "[ . 1 . 2]" 3
12 3 95 PHE H 3 105 LYS HA . . 5.000 4.867 4.729 4.980 . 0 0 "[ . 1 . 2]" 3
13 3 95 PHE H 3 106 PHE H . . 3.500 3.317 3.229 3.397 . 0 0 "[ . 1 . 2]" 3
14 3 95 PHE O 3 106 PHE H . . 1.800 1.950 1.903 2.016 0.216 17 0 "[ . 1 . 2]" 3
15 3 95 PHE O 3 106 PHE N . . 3.000 2.890 2.863 2.912 . 0 0 "[ . 1 . 2]" 3
16 3 97 CYS H 3 104 LYS O . . 1.800 1.815 1.733 1.944 0.144 10 0 "[ . 1 . 2]" 3
17 3 97 CYS N 3 104 LYS O . . 2.700 2.777 2.708 2.831 0.131 2 0 "[ . 1 . 2]" 3
18 3 95 PHE H 3 106 PHE O . . 1.800 2.042 2.020 2.065 0.265 6 0 "[ . 1 . 2]" 3
19 3 95 PHE N 3 106 PHE O . . 3.000 2.929 2.915 2.949 . 0 0 "[ . 1 . 2]" 3
20 3 109 SER H 3 110 ASP H . . 3.000 2.762 2.718 2.804 . 0 0 "[ . 1 . 2]" 3
21 3 110 ASP H 3 111 GLU H . . 3.000 2.604 2.457 2.750 . 0 0 "[ . 1 . 2]" 3
22 3 111 GLU H 3 112 LEU H . . 3.000 2.646 2.603 2.673 . 0 0 "[ . 1 . 2]" 3
23 3 112 LEU H 3 113 VAL H . . 3.000 2.732 2.681 2.815 . 0 0 "[ . 1 . 2]" 3
24 3 113 VAL H 3 114 ARG H . . 3.000 2.845 2.713 2.972 . 0 0 "[ . 1 . 2]" 3
25 3 114 ARG H 3 115 HIS H . . 3.000 2.799 2.549 2.934 . 0 0 "[ . 1 . 2]" 3
26 3 115 HIS H 3 116 HIS H . . 3.000 2.942 2.338 3.069 0.069 19 0 "[ . 1 . 2]" 3
27 3 116 HIS H 3 117 ASN H . . 3.000 2.769 2.736 2.804 . 0 0 "[ . 1 . 2]" 3
28 3 117 ASN H 3 118 MET H . . 3.000 2.541 2.463 2.632 . 0 0 "[ . 1 . 2]" 3
29 3 118 MET H 3 119 HIS H . . 3.000 2.298 2.198 2.471 . 0 0 "[ . 1 . 2]" 3
30 3 109 SER H 3 111 GLU H . . 5.000 4.105 4.075 4.169 . 0 0 "[ . 1 . 2]" 3
31 3 110 ASP H 3 112 LEU H . . 5.000 4.170 4.094 4.282 . 0 0 "[ . 1 . 2]" 3
32 3 111 GLU H 3 113 VAL H . . 5.000 4.093 3.984 4.223 . 0 0 "[ . 1 . 2]" 3
33 3 112 LEU H 3 114 ARG H . . 5.000 4.187 4.049 4.352 . 0 0 "[ . 1 . 2]" 3
34 3 113 VAL H 3 115 HIS H . . 5.000 4.328 3.904 4.406 . 0 0 "[ . 1 . 2]" 3
35 3 114 ARG H 3 116 HIS H . . 5.000 4.321 4.203 4.477 . 0 0 "[ . 1 . 2]" 3
36 3 115 HIS H 3 117 ASN H . . 5.000 4.091 3.599 4.207 . 0 0 "[ . 1 . 2]" 3
37 3 116 HIS H 3 118 MET H . . 5.000 4.082 4.022 4.216 . 0 0 "[ . 1 . 2]" 3
38 3 117 ASN H 3 119 HIS H . . 5.000 4.001 3.869 4.168 . 0 0 "[ . 1 . 2]" 3
39 3 109 SER HA 3 111 GLU H . . 5.000 4.355 4.304 4.395 . 0 0 "[ . 1 . 2]" 3
40 3 110 ASP HA 3 112 LEU H . . 5.000 4.322 4.229 4.376 . 0 0 "[ . 1 . 2]" 3
41 3 111 GLU HA 3 113 VAL H . . 5.000 4.628 4.487 4.757 . 0 0 "[ . 1 . 2]" 3
42 3 112 LEU HA 3 114 ARG H . . 5.000 4.481 4.304 4.679 . 0 0 "[ . 1 . 2]" 3
43 3 113 VAL HA 3 115 HIS H . . 5.000 4.703 4.113 4.869 . 0 0 "[ . 1 . 2]" 3
44 3 114 ARG HA 3 116 HIS H . . 5.000 4.615 4.514 4.663 . 0 0 "[ . 1 . 2]" 3
45 3 115 HIS HA 3 117 ASN H . . 5.000 4.179 3.904 4.274 . 0 0 "[ . 1 . 2]" 3
46 3 116 HIS HA 3 118 MET H . . 5.000 3.848 3.674 3.931 . 0 0 "[ . 1 . 2]" 3
47 3 117 ASN HA 3 119 HIS H . . 5.000 3.809 3.448 4.139 . 0 0 "[ . 1 . 2]" 3
48 3 109 SER HA 3 112 LEU H . . 5.000 3.525 3.436 3.561 . 0 0 "[ . 1 . 2]" 3
49 3 110 ASP HA 3 113 VAL H . . 5.000 3.048 2.926 3.136 . 0 0 "[ . 1 . 2]" 3
50 3 111 GLU HA 3 114 ARG H . . 5.000 3.467 3.343 3.638 . 0 0 "[ . 1 . 2]" 3
51 3 112 LEU HA 3 115 HIS H . . 5.000 3.320 3.187 3.465 . 0 0 "[ . 1 . 2]" 3
52 3 113 VAL HA 3 116 HIS H . . 5.000 3.607 3.501 3.678 . 0 0 "[ . 1 . 2]" 3
53 3 114 ARG HA 3 117 ASN H . . 5.000 3.304 3.222 3.387 . 0 0 "[ . 1 . 2]" 3
54 3 115 HIS HA 3 118 MET H . . 5.000 3.444 3.337 3.593 . 0 0 "[ . 1 . 2]" 3
55 3 116 HIS HA 3 119 HIS H . . 5.000 3.369 3.170 3.612 . 0 0 "[ . 1 . 2]" 3
56 3 109 SER HA 3 113 VAL H . . 5.000 4.239 4.120 4.316 . 0 0 "[ . 1 . 2]" 3
57 3 110 ASP HA 3 114 ARG H . . 5.000 3.793 3.522 3.878 . 0 0 "[ . 1 . 2]" 3
58 3 111 GLU HA 3 115 HIS H . . 5.000 3.954 3.847 4.249 . 0 0 "[ . 1 . 2]" 3
59 3 112 LEU HA 3 116 HIS H . . 5.000 3.931 3.846 4.021 . 0 0 "[ . 1 . 2]" 3
60 3 109 SER HA 3 112 LEU QB . . 3.300 2.888 2.788 2.946 . 0 0 "[ . 1 . 2]" 3
61 3 110 ASP HA 3 113 VAL HB . . 3.300 2.310 2.145 3.795 0.495 11 0 "[ . 1 . 2]" 3
62 3 111 GLU HA 3 114 ARG HB2 . . 3.300 3.530 3.336 3.752 0.452 11 0 "[ . 1 . 2]" 3
63 3 111 GLU HA 3 114 ARG HB3 . . 3.300 2.652 2.412 2.832 . 0 0 "[ . 1 . 2]" 3
64 3 112 LEU HA 3 115 HIS HB2 . . 3.300 3.270 3.090 3.535 0.235 10 0 "[ . 1 . 2]" 3
65 3 112 LEU HA 3 115 HIS HB3 . . 3.300 2.396 2.233 2.527 . 0 0 "[ . 1 . 2]" 3
66 3 113 VAL HA 3 116 HIS QB . . 3.300 2.812 2.570 2.947 . 0 0 "[ . 1 . 2]" 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 74
_Distance_constraint_stats_list.Viol_count 169
_Distance_constraint_stats_list.Viol_total 458.778
_Distance_constraint_stats_list.Viol_max 0.482
_Distance_constraint_stats_list.Viol_rms 0.0566
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0155
_Distance_constraint_stats_list.Viol_average_violations_only 0.1357
_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
3 7 PHE 9.651 0.357 12 0 "[ . 1 . 2]"
3 8 MET 2.657 0.324 1 0 "[ . 1 . 2]"
3 9 CYS 6.824 0.371 1 0 "[ . 1 . 2]"
3 10 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
3 16 LYS 5.214 0.371 1 0 "[ . 1 . 2]"
3 17 ARG 5.199 0.349 1 0 "[ . 1 . 2]"
3 18 TYR 7.469 0.357 12 0 "[ . 1 . 2]"
3 19 PHE 1.947 0.178 12 0 "[ . 1 . 2]"
3 21 LEU 0.418 0.284 7 0 "[ . 1 . 2]"
3 22 SER 2.356 0.482 1 0 "[ . 1 . 2]"
3 23 HIS 0.068 0.068 19 0 "[ . 1 . 2]"
3 24 LEU 0.459 0.189 19 0 "[ . 1 . 2]"
3 25 GLN 2.006 0.482 1 0 "[ . 1 . 2]"
3 26 MET 0.000 0.000 . 0 "[ . 1 . 2]"
3 27 HIS 0.459 0.189 19 0 "[ . 1 . 2]"
3 28 SER 0.000 0.000 . 0 "[ . 1 . 2]"
3 29 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
3 30 LYS 0.067 0.067 8 0 "[ . 1 . 2]"
3 31 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
3 32 THR 0.575 0.176 7 0 "[ . 1 . 2]"
3 33 GLY 0.508 0.176 7 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 3 7 PHE HA 3 8 MET H . . 2.700 2.343 2.233 2.655 . 0 0 "[ . 1 . 2]" 4
2 3 8 MET HA 3 9 CYS H . . 2.700 2.232 2.132 2.323 . 0 0 "[ . 1 . 2]" 4
3 3 9 CYS HA 3 10 ALA H . . 2.700 2.430 2.226 2.657 . 0 0 "[ . 1 . 2]" 4
4 3 16 LYS HA 3 17 ARG H . . 2.700 2.459 2.263 3.049 0.349 1 0 "[ . 1 . 2]" 4
5 3 17 ARG HA 3 18 TYR H . . 2.700 2.140 2.097 2.323 . 0 0 "[ . 1 . 2]" 4
6 3 18 TYR HA 3 19 PHE H . . 2.700 2.442 2.361 2.487 . 0 0 "[ . 1 . 2]" 4
7 3 8 MET HA 3 17 ARG HA . . 2.700 2.026 1.824 2.112 . 0 0 "[ . 1 . 2]" 4
8 3 8 MET HA 3 18 TYR H . . 3.300 2.758 2.442 3.327 0.027 18 0 "[ . 1 . 2]" 4
9 3 9 CYS H 3 17 ARG HA . . 3.300 3.529 3.412 3.626 0.326 18 0 "[ . 1 . 2]" 4
10 3 7 PHE H 3 19 PHE HA . . 3.300 3.397 3.325 3.478 0.178 12 0 "[ . 1 . 2]" 4
11 3 8 MET HA 3 16 LYS H . . 5.000 5.084 4.270 5.324 0.324 1 0 "[ . 1 . 2]" 4
12 3 7 PHE H 3 17 ARG HA . . 5.000 4.877 4.458 5.096 0.096 6 0 "[ . 1 . 2]" 4
13 3 7 PHE H 3 18 TYR H . . 3.500 3.458 2.567 3.644 0.144 6 0 "[ . 1 . 2]" 4
14 3 7 PHE O 3 18 TYR H . . 1.800 1.849 1.723 2.054 0.254 10 0 "[ . 1 . 2]" 4
15 3 7 PHE O 3 18 TYR N . . 3.000 2.735 2.641 3.020 0.020 10 0 "[ . 1 . 2]" 4
16 3 9 CYS H 3 16 LYS O . . 1.800 1.803 1.747 2.116 0.316 1 0 "[ . 1 . 2]" 4
17 3 9 CYS N 3 16 LYS O . . 2.700 2.781 2.732 3.071 0.371 1 0 "[ . 1 . 2]" 4
18 3 7 PHE H 3 18 TYR O . . 1.800 2.059 1.834 2.157 0.357 12 0 "[ . 1 . 2]" 4
19 3 7 PHE N 3 18 TYR O . . 3.000 2.954 2.817 3.050 0.050 19 0 "[ . 1 . 2]" 4
20 3 21 LEU H 3 22 SER H . . 3.000 2.862 2.503 3.284 0.284 7 0 "[ . 1 . 2]" 4
21 3 22 SER H 3 23 HIS H . . 3.000 2.664 2.581 2.757 . 0 0 "[ . 1 . 2]" 4
22 3 23 HIS H 3 24 LEU H . . 3.000 2.444 2.194 2.997 . 0 0 "[ . 1 . 2]" 4
23 3 24 LEU H 3 25 GLN H . . 3.000 2.678 2.310 2.969 . 0 0 "[ . 1 . 2]" 4
24 3 25 GLN H 3 26 MET H . . 3.000 2.765 2.714 2.833 . 0 0 "[ . 1 . 2]" 4
25 3 26 MET H 3 27 HIS H . . 3.000 2.720 2.607 2.810 . 0 0 "[ . 1 . 2]" 4
26 3 27 HIS H 3 28 SER H . . 3.000 2.805 2.720 2.882 . 0 0 "[ . 1 . 2]" 4
27 3 28 SER H 3 29 ARG H . . 3.000 2.812 2.383 2.982 . 0 0 "[ . 1 . 2]" 4
28 3 29 ARG H 3 30 LYS H . . 3.000 2.698 2.551 2.786 . 0 0 "[ . 1 . 2]" 4
29 3 30 LYS H 3 31 HIS H . . 3.000 2.684 2.629 2.792 . 0 0 "[ . 1 . 2]" 4
30 3 31 HIS H 3 32 THR H . . 3.000 2.525 2.358 2.695 . 0 0 "[ . 1 . 2]" 4
31 3 32 THR H 3 33 GLY H . . 3.000 2.687 1.936 3.176 0.176 7 0 "[ . 1 . 2]" 4
32 3 21 LEU H 3 23 HIS H . . 5.000 4.116 3.718 4.597 . 0 0 "[ . 1 . 2]" 4
33 3 22 SER H 3 24 LEU H . . 5.000 4.199 3.975 4.373 . 0 0 "[ . 1 . 2]" 4
34 3 23 HIS H 3 25 GLN H . . 5.000 3.720 3.468 4.265 . 0 0 "[ . 1 . 2]" 4
35 3 24 LEU H 3 26 MET H . . 5.000 4.185 3.763 4.542 . 0 0 "[ . 1 . 2]" 4
36 3 25 GLN H 3 27 HIS H . . 5.000 4.135 3.987 4.241 . 0 0 "[ . 1 . 2]" 4
37 3 26 MET H 3 28 SER H . . 5.000 4.165 3.883 4.298 . 0 0 "[ . 1 . 2]" 4
38 3 27 HIS H 3 29 ARG H . . 5.000 4.213 4.076 4.350 . 0 0 "[ . 1 . 2]" 4
39 3 28 SER H 3 30 LYS H . . 5.000 4.396 4.096 4.593 . 0 0 "[ . 1 . 2]" 4
40 3 29 ARG H 3 31 HIS H . . 5.000 4.203 3.975 4.383 . 0 0 "[ . 1 . 2]" 4
41 3 30 LYS H 3 32 THR H . . 5.000 4.219 3.950 4.423 . 0 0 "[ . 1 . 2]" 4
42 3 31 HIS H 3 33 GLY H . . 5.000 4.193 3.810 4.794 . 0 0 "[ . 1 . 2]" 4
43 3 21 LEU HA 3 23 HIS H . . 5.000 4.440 4.251 5.068 0.068 19 0 "[ . 1 . 2]" 4
44 3 22 SER HA 3 24 LEU H . . 5.000 4.469 4.050 4.788 . 0 0 "[ . 1 . 2]" 4
45 3 23 HIS HA 3 25 GLN H . . 5.000 4.362 4.144 4.555 . 0 0 "[ . 1 . 2]" 4
46 3 24 LEU HA 3 26 MET H . . 5.000 4.386 4.222 4.601 . 0 0 "[ . 1 . 2]" 4
47 3 25 GLN HA 3 27 HIS H . . 5.000 4.532 4.456 4.640 . 0 0 "[ . 1 . 2]" 4
48 3 26 MET HA 3 28 SER H . . 5.000 4.422 3.940 4.725 . 0 0 "[ . 1 . 2]" 4
49 3 27 HIS HA 3 29 ARG H . . 5.000 4.081 3.924 4.212 . 0 0 "[ . 1 . 2]" 4
50 3 28 SER HA 3 30 LYS H . . 5.000 4.081 4.021 4.154 . 0 0 "[ . 1 . 2]" 4
51 3 29 ARG HA 3 31 HIS H . . 5.000 4.076 3.917 4.178 . 0 0 "[ . 1 . 2]" 4
52 3 30 LYS HA 3 32 THR H . . 5.000 4.427 3.820 5.067 0.067 8 0 "[ . 1 . 2]" 4
53 3 31 HIS HA 3 33 GLY H . . 5.000 3.745 3.333 4.147 . 0 0 "[ . 1 . 2]" 4
54 3 21 LEU HA 3 24 LEU H . . 5.000 3.795 3.626 3.912 . 0 0 "[ . 1 . 2]" 4
55 3 22 SER HA 3 25 GLN H . . 5.000 3.086 2.960 3.266 . 0 0 "[ . 1 . 2]" 4
56 3 23 HIS HA 3 26 MET H . . 5.000 3.335 3.202 3.622 . 0 0 "[ . 1 . 2]" 4
57 3 24 LEU HA 3 27 HIS H . . 5.000 3.123 3.059 3.231 . 0 0 "[ . 1 . 2]" 4
58 3 25 GLN HA 3 28 SER H . . 5.000 3.397 3.195 3.587 . 0 0 "[ . 1 . 2]" 4
59 3 26 MET HA 3 29 ARG H . . 5.000 3.449 3.283 3.609 . 0 0 "[ . 1 . 2]" 4
60 3 27 HIS HA 3 30 LYS H . . 5.000 3.609 3.343 3.869 . 0 0 "[ . 1 . 2]" 4
61 3 28 SER HA 3 31 HIS H . . 5.000 3.358 3.179 3.653 . 0 0 "[ . 1 . 2]" 4
62 3 29 ARG HA 3 32 THR H . . 5.000 3.320 3.101 3.510 . 0 0 "[ . 1 . 2]" 4
63 3 30 LYS HA 3 33 GLY H . . 5.000 4.183 3.651 4.984 . 0 0 "[ . 1 . 2]" 4
64 3 21 LEU HA 3 25 GLN H . . 5.000 4.109 3.962 4.218 . 0 0 "[ . 1 . 2]" 4
65 3 22 SER HA 3 26 MET H . . 5.000 3.908 3.722 4.138 . 0 0 "[ . 1 . 2]" 4
66 3 23 HIS HA 3 27 HIS H . . 5.000 4.137 3.912 4.388 . 0 0 "[ . 1 . 2]" 4
67 3 24 LEU HA 3 28 SER H . . 5.000 3.992 3.760 4.269 . 0 0 "[ . 1 . 2]" 4
68 3 21 LEU HA 3 24 LEU QB . . 3.300 2.815 2.430 2.985 . 0 0 "[ . 1 . 2]" 4
69 3 22 SER HA 3 25 GLN HB2 . . 3.300 2.600 2.055 3.116 . 0 0 "[ . 1 . 2]" 4
70 3 22 SER HA 3 25 GLN HB3 . . 3.300 2.613 2.024 3.782 0.482 1 0 "[ . 1 . 2]" 4
71 3 23 HIS HA 3 26 MET QB . . 3.300 2.738 2.408 2.968 . 0 0 "[ . 1 . 2]" 4
72 3 24 LEU HA 3 27 HIS HB2 . . 3.300 3.230 2.981 3.489 0.189 19 0 "[ . 1 . 2]" 4
73 3 24 LEU HA 3 27 HIS HB3 . . 3.300 2.226 2.059 2.376 . 0 0 "[ . 1 . 2]" 4
74 3 25 GLN HA 3 28 SER QB . . 3.300 2.798 2.456 3.000 . 0 0 "[ . 1 . 2]" 4
stop_
save_
save_distance_constraint_statistics_5
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 5
_Distance_constraint_stats_list.Constraint_count 405
_Distance_constraint_stats_list.Viol_count 2209
_Distance_constraint_stats_list.Viol_total 16192.713
_Distance_constraint_stats_list.Viol_max 2.203
_Distance_constraint_stats_list.Viol_rms 0.3258
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1000
_Distance_constraint_stats_list.Viol_average_violations_only 0.3665
_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
3 7 PHE 21.060 1.881 8 4 "[ *. + 1 .- * 2]"
3 8 MET 39.601 2.203 7 17 "[******+ ***-*** * **]"
3 9 CYS 1.049 0.185 1 0 "[ . 1 . 2]"
3 11 TYR 16.213 1.775 18 2 "[ . 1 . -+ 2]"
3 14 CYS 4.252 1.775 18 2 "[ . 1 . -+ 2]"
3 16 LYS 5.833 0.363 17 0 "[ . 1 . 2]"
3 17 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
3 18 TYR 188.115 2.203 7 17 "[*****-+ ******* * **]"
3 19 PHE 1.744 0.159 7 0 "[ . 1 . 2]"
3 20 LYS 17.991 1.881 8 4 "[ *. + 1 .- * 2]"
3 21 LEU 3.148 0.478 18 0 "[ . 1 . 2]"
3 22 SER 6.850 0.411 17 0 "[ . 1 . 2]"
3 23 HIS 104.610 1.964 4 17 "[***+*** ******- * **]"
3 24 LEU 57.020 1.160 15 19 "[*****-* ******+*****]"
3 25 GLN 0.875 0.139 12 0 "[ . 1 . 2]"
3 26 MET 0.000 0.000 . 0 "[ . 1 . 2]"
3 27 HIS 14.909 0.696 15 1 "[ . 1 + 2]"
3 28 SER 0.112 0.030 7 0 "[ . 1 . 2]"
3 29 ARG 0.759 0.125 6 0 "[ . 1 . 2]"
3 30 LYS 0.670 0.095 1 0 "[ . 1 . 2]"
3 31 HIS 8.117 0.750 17 2 "[ . 1 . +* 2]"
3 32 THR 0.759 0.125 6 0 "[ . 1 . 2]"
3 34 GLU 5.487 0.721 18 1 "[ . 1 . + 2]"
3 37 TYR 49.976 1.842 8 9 "[ * . *+*1** . ** *]"
3 38 GLN 3.046 0.166 12 0 "[ . 1 . 2]"
3 39 CYS 0.994 0.240 9 0 "[ . 1 . 2]"
3 41 PHE 10.899 1.362 18 1 "[ . 1 . + 2]"
3 44 CYS 5.882 1.362 18 1 "[ . 1 . + 2]"
3 46 ARG 0.012 0.012 19 0 "[ . 1 . 2]"
3 47 ARG 2.390 0.166 12 0 "[ . 1 . 2]"
3 48 PHE 14.776 1.740 19 1 "[ . 1 . +2]"
3 50 ARG 23.770 1.842 8 9 "[ * . *+*1-* . ** *]"
3 51 SER 18.669 1.464 8 8 "[ * . *+*1 * . *- *]"
3 52 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
3 53 GLN 4.146 1.350 19 1 "[ . 1 . +2]"
3 54 LEU 16.926 1.740 19 4 "[ . *- 1 * . +2]"
3 55 LYS 1.054 0.125 17 0 "[ . 1 . 2]"
3 56 ARG 0.002 0.002 15 0 "[ . 1 . 2]"
3 57 HIS 6.447 1.549 19 1 "[ . 1 . +2]"
3 58 GLN 2.893 0.379 12 0 "[ . 1 . 2]"
3 59 ARG 1.738 0.184 11 0 "[ . 1 . 2]"
3 61 HIS 5.233 1.186 18 1 "[ . 1 . + 2]"
3 62 THR 2.470 0.184 11 0 "[ . 1 . 2]"
3 65 LYS 1.422 0.111 1 0 "[ . 1 . 2]"
3 67 PHE 176.501 2.023 9 19 "[***** **+-**********]"
3 68 GLN 0.017 0.010 5 0 "[ . 1 . 2]"
3 69 CYS 2.044 0.202 4 0 "[ . 1 . 2]"
3 71 THR 0.922 0.092 11 0 "[ . 1 . 2]"
3 72 CYS 1.132 0.210 1 0 "[ . 1 . 2]"
3 73 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
3 74 ARG 1.977 0.202 4 0 "[ . 1 . 2]"
3 75 LYS 0.081 0.021 16 0 "[ . 1 . 2]"
3 76 PHE 5.695 0.167 2 0 "[ . 1 . 2]"
3 77 SER 63.272 2.023 9 19 "[***** **+*********-*]"
3 78 ARG 49.915 1.623 16 19 "[***** ******-**+****]"
3 79 SER 44.536 1.062 13 19 "[***** ***-**+*******]"
3 80 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
3 81 HIS 0.078 0.061 19 0 "[ . 1 . 2]"
3 82 LEU 22.233 0.895 18 19 "[****- ***********+**]"
3 83 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
3 84 THR 0.222 0.057 13 0 "[ . 1 . 2]"
3 85 HIS 2.725 0.123 11 0 "[ . 1 . 2]"
3 86 THR 0.432 0.042 13 0 "[ . 1 . 2]"
3 87 ARG 3.160 0.222 15 0 "[ . 1 . 2]"
3 88 THR 1.305 0.123 11 0 "[ . 1 . 2]"
3 89 HIS 1.303 0.210 1 0 "[ . 1 . 2]"
3 90 THR 2.916 0.222 15 0 "[ . 1 . 2]"
3 92 GLU 0.022 0.022 17 0 "[ . 1 . 2]"
3 93 LYS 1.267 0.110 10 0 "[ . 1 . 2]"
3 95 PHE 265.923 1.852 18 20 [***************-*+**]
3 96 SER 0.224 0.094 7 0 "[ . 1 . 2]"
3 97 CYS 5.279 0.299 16 0 "[ . 1 . 2]"
3 98 ARG 0.803 0.106 16 0 "[ . 1 . 2]"
3 99 TRP 3.843 0.299 16 0 "[ . 1 . 2]"
3 102 CYS 0.029 0.020 14 0 "[ . 1 . 2]"
3 104 LYS 0.046 0.016 1 0 "[ . 1 . 2]"
3 105 LYS 0.252 0.094 7 0 "[ . 1 . 2]"
3 106 PHE 62.855 1.714 17 20 [*********-******+***]
3 107 ALA 64.170 1.852 18 20 [*****************+*-]
3 108 ARG 77.728 1.631 8 20 [*******+**-*********]
3 109 SER 41.738 1.187 14 20 [*************+*-****]
3 110 ASP 2.896 0.144 17 0 "[ . 1 . 2]"
3 111 GLU 1.404 0.081 12 0 "[ . 1 . 2]"
3 112 LEU 24.033 1.214 17 20 [***********-****+***]
3 113 VAL 2.896 0.144 17 0 "[ . 1 . 2]"
3 114 ARG 0.147 0.052 7 0 "[ . 1 . 2]"
3 115 HIS 4.082 0.250 1 0 "[ . 1 . 2]"
3 116 HIS 2.597 0.137 6 0 "[ . 1 . 2]"
3 117 ASN 0.147 0.052 7 0 "[ . 1 . 2]"
3 118 MET 0.000 0.000 . 0 "[ . 1 . 2]"
3 119 HIS 4.505 0.250 1 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 3 7 PHE CA 3 18 TYR CA . . 5.000 4.826 4.585 4.949 . 0 0 "[ . 1 . 2]" 5
2 3 7 PHE CA 3 18 TYR CB . . 5.000 4.799 4.522 4.958 . 0 0 "[ . 1 . 2]" 5
3 3 7 PHE CB 3 18 TYR CA . . 5.000 4.509 4.361 4.715 . 0 0 "[ . 1 . 2]" 5
4 3 7 PHE CB 3 18 TYR CB . . 4.000 4.076 3.928 4.192 0.192 19 0 "[ . 1 . 2]" 5
5 3 7 PHE CB 3 24 LEU CB . . 5.000 4.296 3.940 4.800 . 0 0 "[ . 1 . 2]" 5
6 3 7 PHE CB 3 24 LEU CD1 . . 5.000 4.240 3.619 4.766 . 0 0 "[ . 1 . 2]" 5
7 3 7 PHE CD1 3 21 LEU CA . . 5.000 4.327 4.027 4.640 . 0 0 "[ . 1 . 2]" 5
8 3 7 PHE CD1 3 21 LEU CB . . 5.000 4.668 4.331 4.999 . 0 0 "[ . 1 . 2]" 5
9 3 7 PHE CD1 3 24 LEU CD1 . . 5.000 5.010 4.315 6.041 1.041 18 3 "[ *. 1 .- + 2]" 5
10 3 7 PHE CE1 3 21 LEU CA . . 4.000 3.976 3.632 4.129 0.129 10 0 "[ . 1 . 2]" 5
11 3 7 PHE CE1 3 21 LEU CB . . 4.000 3.896 3.685 4.139 0.139 5 0 "[ . 1 . 2]" 5
12 3 7 PHE CE1 3 21 LEU CD1 . . 5.000 4.430 3.585 5.478 0.478 18 0 "[ . 1 . 2]" 5
13 3 7 PHE CE2 3 20 LYS CA . . 5.000 4.708 3.636 6.752 1.752 18 4 "[ *. * 1 .- + 2]" 5
14 3 7 PHE CE2 3 21 LEU CA . . 4.000 3.797 3.289 4.142 0.142 4 0 "[ . 1 . 2]" 5
15 3 7 PHE CE2 3 21 LEU CB . . 4.000 3.971 3.394 4.116 0.116 10 0 "[ . 1 . 2]" 5
16 3 7 PHE CD2 3 20 LYS CA . . 5.000 4.821 3.813 6.881 1.881 8 4 "[ *. + 1 .- * 2]" 5
17 3 7 PHE CD2 3 21 LEU CA . . 5.000 4.162 3.691 4.698 . 0 0 "[ . 1 . 2]" 5
18 3 7 PHE CD2 3 21 LEU CB . . 5.000 4.731 4.157 5.014 0.014 8 0 "[ . 1 . 2]" 5
19 3 8 MET CA 3 17 ARG CA . . 5.000 4.039 3.688 4.164 . 0 0 "[ . 1 . 2]" 5
20 3 8 MET CA 3 18 TYR CD2 . . 5.000 6.646 4.598 7.203 2.203 7 17 "[******+ ***-*** * **]" 5
21 3 8 MET CB 3 16 LYS CA . . 5.000 5.292 5.072 5.363 0.363 17 0 "[ . 1 . 2]" 5
22 3 8 MET CB 3 17 ARG CA . . 5.000 4.344 3.819 4.753 . 0 0 "[ . 1 . 2]" 5
23 3 9 CYS CA 3 24 LEU CD2 . . 5.000 4.446 3.837 5.024 0.024 15 0 "[ . 1 . 2]" 5
24 3 9 CYS CA 3 27 HIS CD2 . . 5.000 4.929 4.588 5.185 0.185 1 0 "[ . 1 . 2]" 5
25 3 9 CYS CB 3 24 LEU CD2 . . 5.000 4.633 4.288 5.034 0.034 8 0 "[ . 1 . 2]" 5
26 3 9 CYS CB 3 27 HIS CD2 . . 4.000 3.973 3.732 4.071 0.071 10 0 "[ . 1 . 2]" 5
27 3 9 CYS CB 3 27 HIS CE1 . . 5.000 4.817 4.570 5.075 0.075 6 0 "[ . 1 . 2]" 5
28 3 9 CYS CB 3 31 HIS CD2 . . 5.000 4.839 4.591 5.006 0.006 15 0 "[ . 1 . 2]" 5
29 3 11 TYR CA 3 31 HIS CD2 . . 5.000 4.746 4.554 4.998 . 0 0 "[ . 1 . 2]" 5
30 3 11 TYR CA 3 31 HIS CE1 . . 5.000 5.094 5.007 5.184 0.184 2 0 "[ . 1 . 2]" 5
31 3 11 TYR CB 3 14 CYS CB . . 5.000 4.558 4.235 5.021 0.021 16 0 "[ . 1 . 2]" 5
32 3 11 TYR CB 3 31 HIS CB . . 5.000 4.058 3.633 4.378 . 0 0 "[ . 1 . 2]" 5
33 3 11 TYR CB 3 31 HIS CD2 . . 4.000 3.379 3.166 3.622 . 0 0 "[ . 1 . 2]" 5
34 3 11 TYR CB 3 31 HIS CE1 . . 4.000 3.702 3.602 3.850 . 0 0 "[ . 1 . 2]" 5
35 3 11 TYR CD1 3 31 HIS CA . . 5.000 4.775 4.229 5.562 0.562 17 1 "[ . 1 . + 2]" 5
36 3 11 TYR CD1 3 31 HIS CB . . 4.000 3.909 3.398 4.750 0.750 17 2 "[ . 1 . +- 2]" 5
37 3 11 TYR CD1 3 31 HIS CD2 . . 5.000 4.616 4.329 4.948 . 0 0 "[ . 1 . 2]" 5
38 3 11 TYR CD1 3 31 HIS CE1 . . 5.000 4.536 3.140 5.008 0.008 15 0 "[ . 1 . 2]" 5
39 3 11 TYR CD1 3 34 GLU CB . . 5.000 4.804 3.987 5.059 0.059 8 0 "[ . 1 . 2]" 5
40 3 11 TYR CE1 3 31 HIS CB . . 5.000 4.570 3.987 5.189 0.189 17 0 "[ . 1 . 2]" 5
41 3 11 TYR CE1 3 34 GLU CA . . 5.000 4.912 4.433 5.721 0.721 18 1 "[ . 1 . + 2]" 5
42 3 11 TYR CE1 3 34 GLU CB . . 4.000 3.878 3.176 4.185 0.185 18 0 "[ . 1 . 2]" 5
43 3 11 TYR CE2 3 31 HIS CB . . 5.000 5.010 4.193 5.148 0.148 2 0 "[ . 1 . 2]" 5
44 3 11 TYR CE2 3 31 HIS CE1 . . 5.000 4.205 3.805 5.020 0.020 17 0 "[ . 1 . 2]" 5
45 3 11 TYR CE2 3 34 GLU CB . . 5.000 4.227 3.853 4.551 . 0 0 "[ . 1 . 2]" 5
46 3 11 TYR CD2 3 14 CYS CB . . 5.000 5.104 4.344 6.775 1.775 18 2 "[ . 1 . -+ 2]" 5
47 3 11 TYR CD2 3 31 HIS CB . . 5.000 4.422 3.498 4.628 . 0 0 "[ . 1 . 2]" 5
48 3 11 TYR CD2 3 31 HIS CD2 . . 5.000 4.312 4.011 4.691 . 0 0 "[ . 1 . 2]" 5
49 3 11 TYR CD2 3 31 HIS CE1 . . 4.000 3.381 3.049 4.489 0.489 17 0 "[ . 1 . 2]" 5
50 3 11 TYR CD2 3 34 GLU CB . . 5.000 5.095 4.775 5.204 0.204 7 0 "[ . 1 . 2]" 5
51 3 14 CYS CB 3 31 HIS CE1 . . 5.000 3.583 3.253 4.255 . 0 0 "[ . 1 . 2]" 5
52 3 18 TYR CA 3 23 HIS CD2 . . 5.000 4.327 4.139 4.667 . 0 0 "[ . 1 . 2]" 5
53 3 18 TYR CA 3 24 LEU CB . . 5.000 5.032 4.957 5.129 0.129 16 0 "[ . 1 . 2]" 5
54 3 18 TYR CB 3 23 HIS CD2 . . 4.000 3.633 3.553 4.036 0.036 18 0 "[ . 1 . 2]" 5
55 3 18 TYR CB 3 24 LEU CA . . 5.000 4.219 4.134 4.414 . 0 0 "[ . 1 . 2]" 5
56 3 18 TYR CB 3 24 LEU CB . . 4.000 3.551 3.496 3.610 . 0 0 "[ . 1 . 2]" 5
57 3 18 TYR CB 3 24 LEU CD2 . . 5.000 4.272 4.078 4.396 . 0 0 "[ . 1 . 2]" 5
58 3 18 TYR CD1 3 23 HIS CD2 . . 4.000 5.135 3.498 5.450 1.450 19 17 "[******* ******- * +*]" 5
59 3 18 TYR CD1 3 23 HIS CE1 . . 5.000 5.964 4.153 6.406 1.406 4 17 "[***+**- ******* * **]" 5
60 3 18 TYR CD1 3 24 LEU CA . . 4.000 4.413 3.852 4.561 0.561 13 10 "[** *.-* *1 +*. * *]" 5
61 3 18 TYR CD1 3 24 LEU CB . . 4.000 4.155 4.093 4.205 0.205 13 0 "[ . 1 . 2]" 5
62 3 18 TYR CD1 3 24 LEU CD2 . . 5.000 3.361 3.129 4.313 . 0 0 "[ . 1 . 2]" 5
63 3 18 TYR CD1 3 27 HIS CB . . 5.000 4.743 4.143 4.900 . 0 0 "[ . 1 . 2]" 5
64 3 18 TYR CE1 3 23 HIS CD2 . . 5.000 5.970 4.587 6.273 1.273 5 17 "[****+** ******- * **]" 5
65 3 18 TYR CE1 3 23 HIS CE1 . . 5.000 6.585 4.913 6.964 1.964 4 17 "[***+**- ******* * **]" 5
66 3 18 TYR CE1 3 24 LEU CA . . 5.000 4.969 4.576 5.110 0.110 1 0 "[ . 1 . 2]" 5
67 3 18 TYR CE1 3 24 LEU CB . . 5.000 5.038 4.929 5.090 0.090 8 0 "[ . 1 . 2]" 5
68 3 18 TYR CE1 3 24 LEU CD2 . . 5.000 3.745 3.505 4.689 . 0 0 "[ . 1 . 2]" 5
69 3 18 TYR CE1 3 27 HIS CB . . 4.000 4.063 3.467 4.253 0.253 1 0 "[ . 1 . 2]" 5
70 3 18 TYR CE2 3 24 LEU CA . . 5.000 4.630 4.497 5.130 0.130 18 0 "[ . 1 . 2]" 5
71 3 18 TYR CE2 3 24 LEU CB . . 5.000 5.068 5.014 5.132 0.132 1 0 "[ . 1 . 2]" 5
72 3 18 TYR CE2 3 24 LEU CD2 . . 4.000 4.511 3.476 4.795 0.795 5 17 "[*-**+** ******* * **]" 5
73 3 18 TYR CE2 3 27 HIS CB . . 4.000 3.654 3.434 4.130 0.130 8 0 "[ . 1 . 2]" 5
74 3 18 TYR CE2 3 27 HIS CD2 . . 4.000 4.087 3.157 4.677 0.677 15 1 "[ . 1 + 2]" 5
75 3 18 TYR CE2 3 27 HIS CE1 . . 5.000 4.966 4.169 5.696 0.696 15 1 "[ . 1 + 2]" 5
76 3 18 TYR CD2 3 24 LEU CA . . 5.000 3.972 3.777 4.704 . 0 0 "[ . 1 . 2]" 5
77 3 18 TYR CD2 3 24 LEU CB . . 5.000 4.145 4.105 4.268 . 0 0 "[ . 1 . 2]" 5
78 3 18 TYR CD2 3 24 LEU CD2 . . 3.300 4.150 3.094 4.460 1.160 15 17 "[*-***** ******+ * **]" 5
79 3 18 TYR CD2 3 27 HIS CB . . 5.000 4.353 4.122 4.898 . 0 0 "[ . 1 . 2]" 5
80 3 18 TYR CD2 3 27 HIS CD2 . . 5.000 4.858 4.152 5.443 0.443 15 0 "[ . 1 . 2]" 5
81 3 19 PHE CA 3 23 HIS CD2 . . 5.000 4.487 4.097 4.555 . 0 0 "[ . 1 . 2]" 5
82 3 19 PHE CA 3 23 HIS CE1 . . 5.000 4.788 4.444 5.010 0.010 13 0 "[ . 1 . 2]" 5
83 3 19 PHE CB 3 23 HIS CD2 . . 5.000 5.063 4.519 5.159 0.159 7 0 "[ . 1 . 2]" 5
84 3 19 PHE CB 3 23 HIS CE1 . . 5.000 4.708 4.167 4.966 . 0 0 "[ . 1 . 2]" 5
85 3 20 LYS CA 3 23 HIS CB . . 5.000 4.453 4.329 4.585 . 0 0 "[ . 1 . 2]" 5
86 3 20 LYS CA 3 23 HIS CD2 . . 4.000 3.657 3.452 3.975 . 0 0 "[ . 1 . 2]" 5
87 3 20 LYS CA 3 23 HIS CE1 . . 5.000 4.979 4.637 5.154 0.154 16 0 "[ . 1 . 2]" 5
88 3 20 LYS CB 3 23 HIS CA . . 5.000 4.359 4.256 4.489 . 0 0 "[ . 1 . 2]" 5
89 3 20 LYS CB 3 23 HIS CB . . 3.300 3.508 3.457 3.575 0.275 4 0 "[ . 1 . 2]" 5
90 3 20 LYS CB 3 23 HIS CD2 . . 4.000 3.477 3.224 3.855 . 0 0 "[ . 1 . 2]" 5
91 3 20 LYS CB 3 23 HIS CE1 . . 5.000 4.491 4.099 4.643 . 0 0 "[ . 1 . 2]" 5
92 3 21 LEU CA 3 24 LEU CB . . 5.000 4.531 4.193 4.719 . 0 0 "[ . 1 . 2]" 5
93 3 22 SER CA 3 24 LEU CA . . 5.000 5.299 5.205 5.411 0.411 17 0 "[ . 1 . 2]" 5
94 3 22 SER CA 3 25 GLN CA . . 5.000 4.617 4.516 4.707 . 0 0 "[ . 1 . 2]" 5
95 3 22 SER CA 3 25 GLN CB . . 4.000 3.846 3.727 3.980 . 0 0 "[ . 1 . 2]" 5
96 3 22 SER CB 3 25 GLN CB . . 5.000 5.014 4.862 5.139 0.139 12 0 "[ . 1 . 2]" 5
97 3 24 LEU CA 3 27 HIS CB . . 5.000 4.021 3.822 4.172 . 0 0 "[ . 1 . 2]" 5
98 3 24 LEU CD2 3 27 HIS CB . . 4.000 4.155 4.113 4.234 0.234 5 0 "[ . 1 . 2]" 5
99 3 24 LEU CD2 3 27 HIS CD2 . . 4.000 3.582 3.380 3.999 . 0 0 "[ . 1 . 2]" 5
100 3 26 MET CA 3 29 ARG CB . . 5.000 4.620 4.275 4.863 . 0 0 "[ . 1 . 2]" 5
101 3 27 HIS CD2 3 31 HIS CD2 . . 5.000 4.264 4.053 4.462 . 0 0 "[ . 1 . 2]" 5
102 3 27 HIS CE1 3 30 LYS CB . . 5.000 5.007 4.820 5.095 0.095 1 0 "[ . 1 . 2]" 5
103 3 27 HIS CE1 3 31 HIS CD2 . . 5.000 3.643 3.383 4.015 . 0 0 "[ . 1 . 2]" 5
104 3 27 HIS CE1 3 31 HIS CE1 . . 5.000 4.303 3.768 4.780 . 0 0 "[ . 1 . 2]" 5
105 3 28 SER CA 3 31 HIS CD2 . . 5.000 4.869 4.700 5.030 0.030 7 0 "[ . 1 . 2]" 5
106 3 29 ARG CA 3 32 THR CB . . 5.000 4.299 3.726 4.768 . 0 0 "[ . 1 . 2]" 5
107 3 29 ARG CA 3 32 THR CG2 . . 4.000 3.908 3.679 4.105 0.105 2 0 "[ . 1 . 2]" 5
108 3 29 ARG CB 3 32 THR CG2 . . 5.000 4.969 4.791 5.125 0.125 6 0 "[ . 1 . 2]" 5
109 3 31 HIS CA 3 34 GLU CB . . 5.000 4.279 3.893 4.806 . 0 0 "[ . 1 . 2]" 5
110 3 31 HIS CB 3 34 GLU CB . . 5.000 5.007 4.766 5.166 0.166 3 0 "[ . 1 . 2]" 5
111 3 37 TYR CA 3 54 LEU CD2 . . 5.000 4.607 4.055 4.760 . 0 0 "[ . 1 . 2]" 5
112 3 37 TYR CB 3 48 PHE CB . . 5.000 4.797 4.331 5.109 0.109 5 0 "[ . 1 . 2]" 5
113 3 37 TYR CB 3 54 LEU CB . . 5.000 4.251 3.877 4.480 . 0 0 "[ . 1 . 2]" 5
114 3 37 TYR CB 3 54 LEU CD1 . . 5.000 4.962 4.302 5.084 0.084 7 0 "[ . 1 . 2]" 5
115 3 37 TYR CB 3 54 LEU CD2 . . 3.300 3.436 3.308 3.557 0.257 14 0 "[ . 1 . 2]" 5
116 3 37 TYR CD1 3 54 LEU CD2 . . 5.000 4.421 3.359 5.138 0.138 13 0 "[ . 1 . 2]" 5
117 3 37 TYR CE2 3 50 ARG CA . . 5.000 5.158 3.848 6.842 1.842 8 9 "[ * . *+*1-* . ** *]" 5
118 3 37 TYR CE2 3 51 SER CA . . 4.000 4.049 3.517 5.105 1.105 8 5 "[ * . *+ 1 . *- 2]" 5
119 3 37 TYR CE2 3 51 SER CB . . 4.000 4.113 3.635 5.092 1.092 8 2 "[ . + 1 . - 2]" 5
120 3 37 TYR CD2 3 50 ARG CA . . 5.000 5.158 3.839 6.800 1.800 8 9 "[ * . *+*1-* . ** *]" 5
121 3 37 TYR CD2 3 51 SER CA . . 4.000 4.328 3.602 5.464 1.464 8 8 "[ * . *+*1 - . ** *]" 5
122 3 37 TYR CD2 3 51 SER CB . . 5.000 4.796 4.107 5.818 0.818 8 1 "[ . + 1 . 2]" 5
123 3 37 TYR CD2 3 54 LEU CB . . 5.000 5.152 4.894 5.601 0.601 7 3 "[ . +- 1 * . 2]" 5
124 3 37 TYR CD2 3 54 LEU CD2 . . 5.000 4.456 3.791 5.081 0.081 5 0 "[ . 1 . 2]" 5
125 3 38 GLN CA 3 47 ARG CA . . 4.000 4.095 4.054 4.166 0.166 12 0 "[ . 1 . 2]" 5
126 3 38 GLN CA 3 47 ARG CB . . 5.000 4.720 4.485 4.941 . 0 0 "[ . 1 . 2]" 5
127 3 38 GLN CA 3 54 LEU CD1 . . 5.000 4.835 4.238 5.023 0.023 5 0 "[ . 1 . 2]" 5
128 3 38 GLN CA 3 54 LEU CD2 . . 5.000 5.013 4.887 5.094 0.094 5 0 "[ . 1 . 2]" 5
129 3 38 GLN CB 3 47 ARG CA . . 5.000 4.668 4.467 4.912 . 0 0 "[ . 1 . 2]" 5
130 3 38 GLN CB 3 47 ARG CB . . 5.000 4.920 4.620 5.130 0.130 14 0 "[ . 1 . 2]" 5
131 3 39 CYS CA 3 54 LEU CD1 . . 5.000 3.723 3.399 4.152 . 0 0 "[ . 1 . 2]" 5
132 3 39 CYS CB 3 41 PHE CB . . 5.000 4.902 4.434 5.240 0.240 9 0 "[ . 1 . 2]" 5
133 3 39 CYS CB 3 44 CYS CB . . 5.000 3.864 3.493 4.803 . 0 0 "[ . 1 . 2]" 5
134 3 39 CYS CB 3 54 LEU CD1 . . 5.000 4.470 3.842 4.797 . 0 0 "[ . 1 . 2]" 5
135 3 39 CYS CB 3 57 HIS CD2 . . 5.000 4.084 3.673 4.875 . 0 0 "[ . 1 . 2]" 5
136 3 41 PHE CA 3 44 CYS CB . . 5.000 4.765 4.240 5.104 0.104 10 0 "[ . 1 . 2]" 5
137 3 41 PHE CB 3 44 CYS CA . . 5.000 4.671 3.975 5.065 0.065 17 0 "[ . 1 . 2]" 5
138 3 41 PHE CB 3 44 CYS CB . . 4.000 3.865 3.642 4.038 0.038 10 0 "[ . 1 . 2]" 5
139 3 41 PHE CB 3 61 HIS CD2 . . 5.000 3.839 3.439 5.132 0.132 11 0 "[ . 1 . 2]" 5
140 3 41 PHE CB 3 61 HIS CE1 . . 5.000 4.301 3.846 5.129 0.129 12 0 "[ . 1 . 2]" 5
141 3 41 PHE CD1 3 61 HIS CB . . 5.000 3.919 3.607 4.922 . 0 0 "[ . 1 . 2]" 5
142 3 41 PHE CD1 3 61 HIS CD2 . . 5.000 4.212 3.803 4.601 . 0 0 "[ . 1 . 2]" 5
143 3 41 PHE CD1 3 61 HIS CE1 . . 5.000 4.420 3.468 4.780 . 0 0 "[ . 1 . 2]" 5
144 3 41 PHE CE1 3 61 HIS CA . . 5.000 4.957 4.623 6.186 1.186 18 1 "[ . 1 . + 2]" 5
145 3 41 PHE CE1 3 61 HIS CB . . 4.000 3.974 3.652 4.790 0.790 18 1 "[ . 1 . + 2]" 5
146 3 41 PHE CE1 3 61 HIS CD2 . . 5.000 4.749 4.230 5.025 0.025 7 0 "[ . 1 . 2]" 5
147 3 41 PHE CE1 3 61 HIS CE1 . . 5.000 4.622 3.233 5.026 0.026 19 0 "[ . 1 . 2]" 5
148 3 41 PHE CE2 3 44 CYS CB . . 5.000 5.132 4.993 6.204 1.204 18 1 "[ . 1 . + 2]" 5
149 3 41 PHE CE2 3 61 HIS CB . . 5.000 4.668 3.664 5.066 0.066 10 0 "[ . 1 . 2]" 5
150 3 41 PHE CE2 3 61 HIS CD2 . . 5.000 4.470 2.984 4.944 . 0 0 "[ . 1 . 2]" 5
151 3 41 PHE CE2 3 61 HIS CE1 . . 4.000 3.637 2.977 4.314 0.314 18 0 "[ . 1 . 2]" 5
152 3 41 PHE CD2 3 44 CYS CA . . 5.000 4.704 4.313 6.093 1.093 18 1 "[ . 1 . + 2]" 5
153 3 41 PHE CD2 3 44 CYS CB . . 4.000 4.041 3.888 5.362 1.362 18 1 "[ . 1 . + 2]" 5
154 3 41 PHE CD2 3 61 HIS CD2 . . 5.000 3.920 3.251 4.300 . 0 0 "[ . 1 . 2]" 5
155 3 41 PHE CD2 3 61 HIS CE1 . . 4.000 3.364 3.192 4.508 0.508 18 1 "[ . 1 . + 2]" 5
156 3 44 CYS CB 3 61 HIS CE1 . . 5.000 3.879 3.486 4.345 . 0 0 "[ . 1 . 2]" 5
157 3 46 ARG CB 3 48 PHE CE2 . . 5.000 3.944 3.720 5.012 0.012 19 0 "[ . 1 . 2]" 5
158 3 48 PHE CB 3 53 GLN CB . . 5.000 3.942 3.742 4.233 . 0 0 "[ . 1 . 2]" 5
159 3 48 PHE CB 3 54 LEU CA . . 5.000 4.070 3.905 4.272 . 0 0 "[ . 1 . 2]" 5
160 3 48 PHE CB 3 54 LEU CB . . 5.000 4.113 3.928 4.270 . 0 0 "[ . 1 . 2]" 5
161 3 48 PHE CD1 3 53 GLN CA . . 5.000 4.661 4.524 5.686 0.686 19 1 "[ . 1 . +2]" 5
162 3 48 PHE CD1 3 53 GLN CB . . 4.000 4.045 3.904 5.350 1.350 19 1 "[ . 1 . +2]" 5
163 3 48 PHE CD1 3 54 LEU CA . . 5.000 4.386 3.723 4.598 . 0 0 "[ . 1 . 2]" 5
164 3 48 PHE CE1 3 53 GLN CB . . 5.000 5.096 4.996 6.214 1.214 19 1 "[ . 1 . +2]" 5
165 3 48 PHE CE1 3 54 LEU CA . . 5.000 4.973 4.389 5.099 0.099 7 0 "[ . 1 . 2]" 5
166 3 48 PHE CE1 3 57 HIS CB . . 5.000 3.693 3.462 3.887 . 0 0 "[ . 1 . 2]" 5
167 3 48 PHE CE1 3 57 HIS CD2 . . 5.000 4.548 3.370 4.858 . 0 0 "[ . 1 . 2]" 5
168 3 48 PHE CE2 3 54 LEU CA . . 5.000 4.445 4.206 5.020 0.020 19 0 "[ . 1 . 2]" 5
169 3 48 PHE CE2 3 54 LEU CB . . 5.000 4.951 4.688 5.980 0.980 19 1 "[ . 1 . +2]" 5
170 3 48 PHE CE2 3 54 LEU CD1 . . 5.000 4.247 3.706 5.977 0.977 19 1 "[ . 1 . +2]" 5
171 3 48 PHE CE2 3 57 HIS CB . . 4.000 3.660 3.382 3.975 . 0 0 "[ . 1 . 2]" 5
172 3 48 PHE CE2 3 57 HIS CD2 . . 3.300 3.440 3.331 4.849 1.549 19 1 "[ . 1 . +2]" 5
173 3 48 PHE CE2 3 57 HIS CE1 . . 5.000 4.490 4.054 5.345 0.345 19 0 "[ . 1 . 2]" 5
174 3 48 PHE CD2 3 54 LEU CA . . 4.000 3.765 3.546 4.470 0.470 19 0 "[ . 1 . 2]" 5
175 3 48 PHE CD2 3 54 LEU CB . . 4.000 4.034 3.804 5.284 1.284 19 1 "[ . 1 . +2]" 5
176 3 48 PHE CD2 3 54 LEU CD1 . . 4.000 3.859 3.407 5.740 1.740 19 1 "[ . 1 . +2]" 5
177 3 48 PHE CD2 3 57 HIS CB . . 5.000 4.352 4.070 4.637 . 0 0 "[ . 1 . 2]" 5
178 3 48 PHE CD2 3 57 HIS CD2 . . 5.000 4.521 4.215 5.545 0.545 19 1 "[ . 1 . +2]" 5
179 3 50 ARG CA 3 53 GLN CB . . 5.000 4.542 4.420 4.748 . 0 0 "[ . 1 . 2]" 5
180 3 50 ARG CB 3 53 GLN CB . . 5.000 4.323 4.122 4.634 . 0 0 "[ . 1 . 2]" 5
181 3 52 ASP CA 3 55 LYS CB . . 5.000 4.190 3.969 4.540 . 0 0 "[ . 1 . 2]" 5
182 3 53 GLN CA 3 56 ARG CB . . 5.000 4.312 4.004 4.648 . 0 0 "[ . 1 . 2]" 5
183 3 54 LEU CA 3 57 HIS CA . . 5.000 4.876 4.806 4.931 . 0 0 "[ . 1 . 2]" 5
184 3 54 LEU CA 3 57 HIS CB . . 4.000 4.131 4.050 4.164 0.164 13 0 "[ . 1 . 2]" 5
185 3 54 LEU CD1 3 57 HIS CD2 . . 5.000 4.617 3.698 5.025 0.025 4 0 "[ . 1 . 2]" 5
186 3 55 LYS CA 3 58 GLN CA . . 5.000 5.048 4.931 5.125 0.125 17 0 "[ . 1 . 2]" 5
187 3 55 LYS CA 3 58 GLN CB . . 5.000 4.298 4.127 4.409 . 0 0 "[ . 1 . 2]" 5
188 3 56 ARG CA 3 59 ARG CB . . 5.000 4.766 4.045 5.002 0.002 15 0 "[ . 1 . 2]" 5
189 3 57 HIS CD2 3 61 HIS CD2 . . 5.000 4.302 3.937 5.037 0.037 18 0 "[ . 1 . 2]" 5
190 3 57 HIS CE1 3 61 HIS CD2 . . 5.000 4.248 3.880 5.025 0.025 15 0 "[ . 1 . 2]" 5
191 3 58 GLN CA 3 61 HIS CD2 . . 5.000 4.847 4.473 5.379 0.379 12 0 "[ . 1 . 2]" 5
192 3 58 GLN CA 3 62 THR CG2 . . 5.000 4.992 4.672 5.161 0.161 15 0 "[ . 1 . 2]" 5
193 3 58 GLN CB 3 62 THR CG2 . . 5.000 4.801 4.414 5.011 0.011 15 0 "[ . 1 . 2]" 5
194 3 59 ARG CA 3 62 THR CA . . 5.000 4.937 4.740 5.055 0.055 8 0 "[ . 1 . 2]" 5
195 3 59 ARG CA 3 62 THR CB . . 5.000 4.520 4.236 4.612 . 0 0 "[ . 1 . 2]" 5
196 3 59 ARG CA 3 62 THR CG2 . . 5.000 5.026 4.009 5.184 0.184 11 0 "[ . 1 . 2]" 5
197 3 65 LYS CA 3 75 LYS CB . . 5.000 4.871 4.687 5.021 0.021 16 0 "[ . 1 . 2]" 5
198 3 65 LYS CA 3 76 PHE CA . . 5.000 4.705 4.529 4.867 . 0 0 "[ . 1 . 2]" 5
199 3 65 LYS CA 3 77 SER CA . . 5.000 4.060 3.870 4.198 . 0 0 "[ . 1 . 2]" 5
200 3 65 LYS CB 3 75 LYS CA . . 5.000 4.507 4.360 4.693 . 0 0 "[ . 1 . 2]" 5
201 3 65 LYS CB 3 75 LYS CB . . 4.000 3.799 3.645 3.968 . 0 0 "[ . 1 . 2]" 5
202 3 65 LYS CB 3 76 PHE CA . . 4.000 4.068 4.005 4.111 0.111 1 0 "[ . 1 . 2]" 5
203 3 65 LYS CB 3 77 SER CA . . 5.000 4.494 4.300 4.740 . 0 0 "[ . 1 . 2]" 5
204 3 67 PHE CA 3 82 LEU CD1 . . 4.000 3.893 3.765 4.099 0.099 5 0 "[ . 1 . 2]" 5
205 3 67 PHE CB 3 76 PHE CA . . 5.000 4.515 4.319 4.770 . 0 0 "[ . 1 . 2]" 5
206 3 67 PHE CB 3 76 PHE CB . . 5.000 4.263 4.000 4.634 . 0 0 "[ . 1 . 2]" 5
207 3 67 PHE CB 3 79 SER CA . . 5.000 4.936 4.702 5.031 0.031 15 0 "[ . 1 . 2]" 5
208 3 67 PHE CB 3 82 LEU CB . . 5.000 4.078 3.889 4.480 . 0 0 "[ . 1 . 2]" 5
209 3 67 PHE CB 3 82 LEU CD1 . . 3.300 3.479 3.412 3.543 0.243 18 0 "[ . 1 . 2]" 5
210 3 67 PHE CD1 3 77 SER CA . . 5.000 6.350 4.229 6.598 1.598 5 19 "[****+ ************-*]" 5
211 3 67 PHE CD1 3 78 ARG CA . . 4.000 5.208 3.794 5.585 1.585 16 19 "[***** ******-**+****]" 5
212 3 67 PHE CD1 3 79 SER CA . . 5.000 3.864 3.756 4.256 . 0 0 "[ . 1 . 2]" 5
213 3 67 PHE CD1 3 79 SER CB . . 5.000 4.059 3.629 4.904 . 0 0 "[ . 1 . 2]" 5
214 3 67 PHE CE1 3 77 SER CA . . 5.000 6.760 4.698 7.023 2.023 9 19 "[***** **+*********-*]" 5
215 3 67 PHE CE1 3 78 ARG CA . . 4.000 5.261 3.766 5.623 1.623 16 19 "[***** -********+****]" 5
216 3 67 PHE CE1 3 79 SER CA . . 5.000 3.850 3.665 4.205 . 0 0 "[ . 1 . 2]" 5
217 3 67 PHE CE1 3 79 SER CB . . 5.000 3.588 3.433 4.491 . 0 0 "[ . 1 . 2]" 5
218 3 67 PHE CE2 3 79 SER CA . . 4.000 4.348 3.796 4.903 0.903 19 2 "[ . 1 . -+2]" 5
219 3 67 PHE CE2 3 79 SER CB . . 4.000 4.531 3.548 4.923 0.923 19 16 "[****. ***-* *** **+*]" 5
220 3 67 PHE CD2 3 79 SER CA . . 4.000 4.377 3.845 4.732 0.732 19 3 "[ . 1 - *+2]" 5
221 3 67 PHE CD2 3 79 SER CB . . 4.000 4.926 4.053 5.062 1.062 13 19 "[***** ******+**-****]" 5
222 3 67 PHE CD2 3 82 LEU CD1 . . 5.000 5.754 4.990 5.895 0.895 18 19 "[****- ***********+**]" 5
223 3 68 GLN CA 3 75 LYS CA . . 5.000 4.147 3.875 4.337 . 0 0 "[ . 1 . 2]" 5
224 3 68 GLN CA 3 75 LYS CB . . 5.000 4.810 4.531 5.008 0.008 6 0 "[ . 1 . 2]" 5
225 3 68 GLN CA 3 82 LEU CD1 . . 5.000 4.155 3.805 4.612 . 0 0 "[ . 1 . 2]" 5
226 3 68 GLN CB 3 75 LYS CA . . 5.000 4.695 4.219 5.010 0.010 5 0 "[ . 1 . 2]" 5
227 3 69 CYS CA 3 73 GLN CA . . 5.000 4.430 4.125 4.755 . 0 0 "[ . 1 . 2]" 5
228 3 69 CYS CA 3 74 ARG CA . . 5.000 5.074 5.004 5.202 0.202 4 0 "[ . 1 . 2]" 5
229 3 69 CYS CA 3 82 LEU CD1 . . 5.000 4.388 4.139 4.769 . 0 0 "[ . 1 . 2]" 5
230 3 69 CYS CB 3 72 CYS CA . . 5.000 4.777 4.290 5.035 0.035 20 0 "[ . 1 . 2]" 5
231 3 69 CYS CB 3 72 CYS CB . . 5.000 4.944 3.935 5.107 0.107 20 0 "[ . 1 . 2]" 5
232 3 69 CYS CB 3 73 GLN CA . . 5.000 4.197 3.829 4.685 . 0 0 "[ . 1 . 2]" 5
233 3 69 CYS CB 3 74 ARG CA . . 5.000 4.298 4.181 4.512 . 0 0 "[ . 1 . 2]" 5
234 3 69 CYS CB 3 74 ARG CB . . 5.000 4.305 3.983 4.739 . 0 0 "[ . 1 . 2]" 5
235 3 69 CYS CB 3 76 PHE CE2 . . 5.000 4.658 4.243 4.933 . 0 0 "[ . 1 . 2]" 5
236 3 69 CYS CB 3 85 HIS CD2 . . 5.000 4.019 3.663 4.280 . 0 0 "[ . 1 . 2]" 5
237 3 71 THR CB 3 89 HIS CD2 . . 4.000 3.527 3.363 3.770 . 0 0 "[ . 1 . 2]" 5
238 3 71 THR CB 3 89 HIS CE1 . . 5.000 3.848 3.731 4.219 . 0 0 "[ . 1 . 2]" 5
239 3 71 THR CG2 3 89 HIS CD2 . . 4.000 4.042 3.984 4.092 0.092 11 0 "[ . 1 . 2]" 5
240 3 71 THR CG2 3 89 HIS CE1 . . 5.000 4.224 3.691 5.062 0.062 1 0 "[ . 1 . 2]" 5
241 3 72 CYS CB 3 74 ARG CB . . 5.000 4.795 3.899 5.139 0.139 7 0 "[ . 1 . 2]" 5
242 3 72 CYS CB 3 89 HIS CE1 . . 5.000 4.387 3.853 5.210 0.210 1 0 "[ . 1 . 2]" 5
243 3 74 ARG CB 3 76 PHE CE1 . . 5.000 4.913 4.601 5.064 0.064 15 0 "[ . 1 . 2]" 5
244 3 74 ARG CB 3 76 PHE CE2 . . 5.000 3.846 3.609 4.168 . 0 0 "[ . 1 . 2]" 5
245 3 76 PHE CB 3 82 LEU CA . . 5.000 4.604 4.458 4.828 . 0 0 "[ . 1 . 2]" 5
246 3 76 PHE CB 3 82 LEU CB . . 5.000 4.471 4.367 4.651 . 0 0 "[ . 1 . 2]" 5
247 3 76 PHE CB 3 82 LEU CD1 . . 5.000 5.077 4.997 5.167 0.167 2 0 "[ . 1 . 2]" 5
248 3 76 PHE CE1 3 85 HIS CB . . 5.000 4.138 3.938 4.372 . 0 0 "[ . 1 . 2]" 5
249 3 76 PHE CE1 3 85 HIS CD2 . . 5.000 4.890 4.622 5.027 0.027 7 0 "[ . 1 . 2]" 5
250 3 76 PHE CE2 3 82 LEU CA . . 5.000 4.356 4.194 4.601 . 0 0 "[ . 1 . 2]" 5
251 3 76 PHE CE2 3 82 LEU CB . . 5.000 4.805 4.694 4.914 . 0 0 "[ . 1 . 2]" 5
252 3 76 PHE CE2 3 82 LEU CD1 . . 5.000 4.928 4.725 5.044 0.044 13 0 "[ . 1 . 2]" 5
253 3 76 PHE CE2 3 85 HIS CB . . 4.000 3.767 3.542 4.020 0.020 3 0 "[ . 1 . 2]" 5
254 3 76 PHE CE2 3 85 HIS CD2 . . 3.300 3.358 3.294 3.410 0.110 16 0 "[ . 1 . 2]" 5
255 3 76 PHE CE2 3 85 HIS CE1 . . 5.000 4.634 4.335 4.846 . 0 0 "[ . 1 . 2]" 5
256 3 76 PHE CD2 3 82 LEU CA . . 4.000 3.905 3.774 4.031 0.031 4 0 "[ . 1 . 2]" 5
257 3 76 PHE CD2 3 82 LEU CB . . 4.000 4.050 4.012 4.087 0.087 4 0 "[ . 1 . 2]" 5
258 3 76 PHE CD2 3 82 LEU CD1 . . 5.000 4.210 4.045 4.309 . 0 0 "[ . 1 . 2]" 5
259 3 76 PHE CD2 3 85 HIS CB . . 5.000 4.685 4.512 4.810 . 0 0 "[ . 1 . 2]" 5
260 3 76 PHE CD2 3 85 HIS CD2 . . 5.000 4.527 4.392 4.615 . 0 0 "[ . 1 . 2]" 5
261 3 78 ARG CA 3 81 HIS CB . . 5.000 4.737 4.550 4.961 . 0 0 "[ . 1 . 2]" 5
262 3 78 ARG CB 3 81 HIS CA . . 5.000 4.831 4.613 5.061 0.061 19 0 "[ . 1 . 2]" 5
263 3 78 ARG CB 3 81 HIS CB . . 5.000 4.182 3.880 4.458 . 0 0 "[ . 1 . 2]" 5
264 3 78 ARG CB 3 81 HIS CD2 . . 5.000 4.168 3.693 4.797 . 0 0 "[ . 1 . 2]" 5
265 3 78 ARG CB 3 81 HIS CE1 . . 5.000 4.596 4.306 4.957 . 0 0 "[ . 1 . 2]" 5
266 3 79 SER CA 3 82 LEU CA . . 5.000 4.897 4.585 5.019 0.019 4 0 "[ . 1 . 2]" 5
267 3 79 SER CA 3 82 LEU CB . . 5.000 4.213 3.789 4.372 . 0 0 "[ . 1 . 2]" 5
268 3 80 ASP CA 3 83 LYS CB . . 5.000 4.511 4.368 4.673 . 0 0 "[ . 1 . 2]" 5
269 3 81 HIS CA 3 84 THR CA . . 5.000 4.848 4.725 4.974 . 0 0 "[ . 1 . 2]" 5
270 3 81 HIS CA 3 84 THR CB . . 5.000 4.062 3.949 4.197 . 0 0 "[ . 1 . 2]" 5
271 3 82 LEU CA 3 85 HIS CA . . 5.000 4.981 4.883 5.054 0.054 16 0 "[ . 1 . 2]" 5
272 3 82 LEU CA 3 85 HIS CB . . 5.000 4.365 4.232 4.448 . 0 0 "[ . 1 . 2]" 5
273 3 82 LEU CD2 3 86 THR CB . . 5.000 5.020 4.974 5.042 0.042 13 0 "[ . 1 . 2]" 5
274 3 83 LYS CA 3 86 THR CB . . 5.000 3.902 3.780 3.981 . 0 0 "[ . 1 . 2]" 5
275 3 84 THR CA 3 87 ARG CB . . 5.000 4.918 4.603 5.057 0.057 13 0 "[ . 1 . 2]" 5
276 3 85 HIS CA 3 88 THR CB . . 5.000 4.620 4.020 4.876 . 0 0 "[ . 1 . 2]" 5
277 3 85 HIS CE1 3 88 THR CB . . 5.000 4.732 4.549 5.001 0.001 7 0 "[ . 1 . 2]" 5
278 3 85 HIS CE1 3 88 THR CG2 . . 5.000 5.064 4.966 5.123 0.123 11 0 "[ . 1 . 2]" 5
279 3 87 ARG CA 3 90 THR CA . . 5.000 4.533 4.339 4.764 . 0 0 "[ . 1 . 2]" 5
280 3 87 ARG CA 3 90 THR CB . . 4.000 3.951 3.825 4.192 0.192 6 0 "[ . 1 . 2]" 5
281 3 87 ARG CA 3 90 THR CG2 . . 5.000 4.942 4.131 5.124 0.124 10 0 "[ . 1 . 2]" 5
282 3 87 ARG CB 3 90 THR CB . . 5.000 5.030 4.863 5.222 0.222 15 0 "[ . 1 . 2]" 5
283 3 87 ARG CB 3 92 GLU CB . . 5.000 4.133 3.862 5.022 0.022 17 0 "[ . 1 . 2]" 5
284 3 93 LYS CA 3 105 LYS CB . . 5.000 4.761 4.661 4.883 . 0 0 "[ . 1 . 2]" 5
285 3 93 LYS CA 3 106 PHE CA . . 5.000 4.606 4.517 4.812 . 0 0 "[ . 1 . 2]" 5
286 3 93 LYS CA 3 107 ALA CA . . 4.000 3.961 3.892 4.044 0.044 17 0 "[ . 1 . 2]" 5
287 3 93 LYS CA 3 107 ALA CB . . 5.000 4.328 4.212 4.504 . 0 0 "[ . 1 . 2]" 5
288 3 93 LYS CB 3 105 LYS CA . . 5.000 4.559 4.468 4.674 . 0 0 "[ . 1 . 2]" 5
289 3 93 LYS CB 3 105 LYS CB . . 4.000 3.873 3.745 4.016 0.016 3 0 "[ . 1 . 2]" 5
290 3 93 LYS CB 3 106 PHE CA . . 4.000 4.053 3.974 4.110 0.110 10 0 "[ . 1 . 2]" 5
291 3 93 LYS CB 3 107 ALA CA . . 5.000 4.432 4.255 4.552 . 0 0 "[ . 1 . 2]" 5
292 3 95 PHE CA 3 106 PHE CA . . 5.000 4.839 4.763 4.898 . 0 0 "[ . 1 . 2]" 5
293 3 95 PHE CA 3 112 LEU CD2 . . 5.000 4.229 4.101 4.326 . 0 0 "[ . 1 . 2]" 5
294 3 95 PHE CB 3 106 PHE CA . . 5.000 4.394 4.325 4.468 . 0 0 "[ . 1 . 2]" 5
295 3 95 PHE CB 3 106 PHE CB . . 5.000 4.181 4.088 4.265 . 0 0 "[ . 1 . 2]" 5
296 3 95 PHE CB 3 109 SER CA . . 5.000 4.630 4.442 4.732 . 0 0 "[ . 1 . 2]" 5
297 3 95 PHE CB 3 112 LEU CB . . 4.000 3.842 3.741 3.944 . 0 0 "[ . 1 . 2]" 5
298 3 95 PHE CB 3 112 LEU CD1 . . 5.000 5.000 4.925 5.031 0.031 20 0 "[ . 1 . 2]" 5
299 3 95 PHE CB 3 112 LEU CD2 . . 4.000 3.939 3.843 4.004 0.004 7 0 "[ . 1 . 2]" 5
300 3 95 PHE CD1 3 106 PHE CA . . 5.000 6.661 6.627 6.714 1.714 17 20 [*********-******+***] 5
301 3 95 PHE CD1 3 106 PHE CB . . 5.000 6.319 6.249 6.396 1.396 5 20 [****+****-**********] 5
302 3 95 PHE CD1 3 107 ALA CA . . 5.000 6.432 6.381 6.497 1.497 17 20 [****************+**-] 5
303 3 95 PHE CD1 3 108 ARG CA . . 4.000 5.176 5.118 5.260 1.260 8 20 [*******+********-***] 5
304 3 95 PHE CD1 3 109 SER CA . . 4.000 3.528 3.446 3.583 . 0 0 "[ . 1 . 2]" 5
305 3 95 PHE CD1 3 109 SER CB . . 5.000 3.912 3.799 3.979 . 0 0 "[ . 1 . 2]" 5
306 3 95 PHE CE1 3 107 ALA CA . . 5.000 6.770 6.709 6.852 1.852 18 20 [*****************+*-] 5
307 3 95 PHE CE1 3 108 ARG CA . . 4.000 5.170 5.098 5.222 1.222 5 20 [****+*****-*********] 5
308 3 95 PHE CE1 3 108 ARG CB . . 5.000 6.541 6.453 6.631 1.631 8 20 [*******+**-*********] 5
309 3 95 PHE CE1 3 109 SER CA . . 4.000 3.498 3.452 3.586 . 0 0 "[ . 1 . 2]" 5
310 3 95 PHE CE1 3 109 SER CB . . 5.000 3.397 3.378 3.408 . 0 0 "[ . 1 . 2]" 5
311 3 95 PHE CE2 3 109 SER CA . . 4.000 4.033 4.003 4.076 0.076 17 0 "[ . 1 . 2]" 5
312 3 95 PHE CE2 3 109 SER CB . . 3.300 4.451 4.416 4.487 1.187 14 20 [****-********+******] 5
313 3 95 PHE CD2 3 109 SER CA . . 4.000 4.052 4.009 4.095 0.095 11 0 "[ . 1 . 2]" 5
314 3 95 PHE CD2 3 109 SER CB . . 4.000 4.851 4.769 4.910 0.910 11 20 [**********+****-****] 5
315 3 95 PHE CD2 3 112 LEU CD2 . . 5.000 6.129 5.997 6.214 1.214 17 20 [***********-****+***] 5
316 3 96 SER CA 3 105 LYS CA . . 4.000 3.969 3.844 4.094 0.094 7 0 "[ . 1 . 2]" 5
317 3 96 SER CA 3 105 LYS CB . . 5.000 4.355 4.076 4.704 . 0 0 "[ . 1 . 2]" 5
318 3 96 SER CA 3 112 LEU CD1 . . 5.000 4.791 4.707 4.891 . 0 0 "[ . 1 . 2]" 5
319 3 96 SER CA 3 112 LEU CD2 . . 5.000 4.886 4.742 5.005 0.005 12 0 "[ . 1 . 2]" 5
320 3 96 SER CB 3 105 LYS CA . . 5.000 4.656 4.494 4.842 . 0 0 "[ . 1 . 2]" 5
321 3 96 SER CB 3 105 LYS CB . . 5.000 4.601 4.367 4.928 . 0 0 "[ . 1 . 2]" 5
322 3 97 CYS CA 3 112 LEU CD1 . . 4.000 3.631 3.562 3.695 . 0 0 "[ . 1 . 2]" 5
323 3 97 CYS CA 3 112 LEU CD2 . . 5.000 4.747 4.533 5.001 0.001 9 0 "[ . 1 . 2]" 5
324 3 97 CYS CA 3 116 HIS CE1 . . 4.000 3.879 3.789 3.943 . 0 0 "[ . 1 . 2]" 5
325 3 97 CYS CB 3 99 TRP CB . . 5.000 5.116 5.039 5.299 0.299 16 0 "[ . 1 . 2]" 5
326 3 97 CYS CB 3 99 TRP CD1 . . 5.000 5.041 4.960 5.072 0.072 8 0 "[ . 1 . 2]" 5
327 3 97 CYS CB 3 102 CYS CB . . 5.000 4.103 3.884 4.526 . 0 0 "[ . 1 . 2]" 5
328 3 97 CYS CB 3 104 LYS CB . . 5.000 4.762 4.463 5.009 0.009 1 0 "[ . 1 . 2]" 5
329 3 97 CYS CB 3 112 LEU CD1 . . 4.000 3.993 3.840 4.064 0.064 7 0 "[ . 1 . 2]" 5
330 3 97 CYS CB 3 115 HIS CD2 . . 4.000 3.845 3.721 4.024 0.024 18 0 "[ . 1 . 2]" 5
331 3 97 CYS CB 3 116 HIS CE1 . . 4.000 4.080 3.994 4.137 0.137 6 0 "[ . 1 . 2]" 5
332 3 98 ARG CA 3 116 HIS CE1 . . 5.000 4.962 4.878 5.016 0.016 16 0 "[ . 1 . 2]" 5
333 3 98 ARG CB 3 116 HIS CE1 . . 5.000 5.039 5.003 5.106 0.106 16 0 "[ . 1 . 2]" 5
334 3 99 TRP CB 3 102 CYS CB . . 5.000 3.986 3.829 4.142 . 0 0 "[ . 1 . 2]" 5
335 3 99 TRP CB 3 119 HIS CD2 . . 5.000 3.902 3.591 4.199 . 0 0 "[ . 1 . 2]" 5
336 3 99 TRP CB 3 119 HIS CE1 . . 5.000 4.017 3.522 4.689 . 0 0 "[ . 1 . 2]" 5
337 3 99 TRP CD1 3 116 HIS CA . . 5.000 4.846 4.584 5.052 0.052 7 0 "[ . 1 . 2]" 5
338 3 99 TRP CD1 3 116 HIS CB . . 5.000 4.737 4.459 4.938 . 0 0 "[ . 1 . 2]" 5
339 3 99 TRP CD1 3 116 HIS CD2 . . 5.000 4.897 4.658 5.013 0.013 20 0 "[ . 1 . 2]" 5
340 3 99 TRP CD1 3 116 HIS CE1 . . 4.000 3.736 3.528 3.910 . 0 0 "[ . 1 . 2]" 5
341 3 99 TRP CD1 3 119 HIS CB . . 5.000 4.547 4.390 4.826 . 0 0 "[ . 1 . 2]" 5
342 3 99 TRP CD1 3 119 HIS CD2 . . 4.000 3.593 3.471 3.691 . 0 0 "[ . 1 . 2]" 5
343 3 99 TRP CD2 3 119 HIS CB . . 4.000 3.677 3.482 3.836 . 0 0 "[ . 1 . 2]" 5
344 3 99 TRP CD2 3 119 HIS CD2 . . 4.000 3.670 3.560 3.875 . 0 0 "[ . 1 . 2]" 5
345 3 99 TRP CD2 3 119 HIS CE1 . . 5.000 4.338 3.998 5.013 0.013 18 0 "[ . 1 . 2]" 5
346 3 99 TRP CE2 3 116 HIS CA . . 5.000 4.739 4.344 5.030 0.030 7 0 "[ . 1 . 2]" 5
347 3 99 TRP CE2 3 116 HIS CB . . 5.000 4.811 4.415 5.041 0.041 7 0 "[ . 1 . 2]" 5
348 3 99 TRP CE2 3 119 HIS CA . . 5.000 4.931 4.731 5.015 0.015 4 0 "[ . 1 . 2]" 5
349 3 99 TRP CE2 3 119 HIS CB . . 4.000 3.518 3.411 3.596 . 0 0 "[ . 1 . 2]" 5
350 3 99 TRP CE2 3 119 HIS CD2 . . 4.000 3.990 3.696 4.059 0.059 14 0 "[ . 1 . 2]" 5
351 3 102 CYS CB 3 119 HIS CD2 . . 5.000 4.642 4.365 5.020 0.020 14 0 "[ . 1 . 2]" 5
352 3 102 CYS CB 3 119 HIS CE1 . . 5.000 3.852 3.527 4.381 . 0 0 "[ . 1 . 2]" 5
353 3 104 LYS CB 3 106 PHE CE2 . . 5.000 4.072 3.737 4.419 . 0 0 "[ . 1 . 2]" 5
354 3 104 LYS CB 3 115 HIS CD2 . . 5.000 4.747 4.264 5.016 0.016 1 0 "[ . 1 . 2]" 5
355 3 104 LYS CB 3 115 HIS CE1 . . 5.000 4.235 3.538 4.935 . 0 0 "[ . 1 . 2]" 5
356 3 106 PHE CA 3 111 GLU CB . . 5.000 5.026 4.944 5.081 0.081 12 0 "[ . 1 . 2]" 5
357 3 106 PHE CB 3 111 GLU CA . . 5.000 4.674 4.577 4.765 . 0 0 "[ . 1 . 2]" 5
358 3 106 PHE CB 3 111 GLU CB . . 4.000 3.747 3.697 3.854 . 0 0 "[ . 1 . 2]" 5
359 3 106 PHE CB 3 112 LEU CA . . 5.000 4.408 4.307 4.498 . 0 0 "[ . 1 . 2]" 5
360 3 106 PHE CB 3 112 LEU CB . . 5.000 4.498 4.393 4.598 . 0 0 "[ . 1 . 2]" 5
361 3 106 PHE CD1 3 111 GLU CA . . 5.000 4.784 4.733 4.831 . 0 0 "[ . 1 . 2]" 5
362 3 106 PHE CD1 3 111 GLU CB . . 4.000 3.974 3.909 4.013 0.013 9 0 "[ . 1 . 2]" 5
363 3 106 PHE CD1 3 112 LEU CA . . 5.000 4.992 4.925 5.016 0.016 1 0 "[ . 1 . 2]" 5
364 3 106 PHE CE1 3 111 GLU CB . . 5.000 4.999 4.884 5.057 0.057 3 0 "[ . 1 . 2]" 5
365 3 106 PHE CE1 3 115 HIS CB . . 5.000 4.234 4.046 4.360 . 0 0 "[ . 1 . 2]" 5
366 3 106 PHE CE2 3 112 LEU CA . . 5.000 4.345 4.253 4.405 . 0 0 "[ . 1 . 2]" 5
367 3 106 PHE CE2 3 112 LEU CB . . 5.000 4.879 4.784 4.950 . 0 0 "[ . 1 . 2]" 5
368 3 106 PHE CE2 3 112 LEU CD1 . . 4.000 4.012 3.950 4.038 0.038 8 0 "[ . 1 . 2]" 5
369 3 106 PHE CE2 3 115 HIS CB . . 4.000 3.421 3.338 3.536 . 0 0 "[ . 1 . 2]" 5
370 3 106 PHE CE2 3 115 HIS CD2 . . 4.000 3.708 3.563 3.850 . 0 0 "[ . 1 . 2]" 5
371 3 106 PHE CE2 3 115 HIS CE1 . . 5.000 4.540 4.238 4.877 . 0 0 "[ . 1 . 2]" 5
372 3 106 PHE CD2 3 111 GLU CB . . 5.000 5.022 4.984 5.064 0.064 18 0 "[ . 1 . 2]" 5
373 3 106 PHE CD2 3 112 LEU CA . . 4.000 3.697 3.653 3.758 . 0 0 "[ . 1 . 2]" 5
374 3 106 PHE CD2 3 112 LEU CB . . 4.000 4.015 3.967 4.043 0.043 8 0 "[ . 1 . 2]" 5
375 3 106 PHE CD2 3 112 LEU CD1 . . 4.000 3.736 3.644 3.823 . 0 0 "[ . 1 . 2]" 5
376 3 106 PHE CD2 3 115 HIS CB . . 5.000 4.204 4.093 4.371 . 0 0 "[ . 1 . 2]" 5
377 3 106 PHE CD2 3 115 HIS CD2 . . 5.000 4.793 4.565 4.957 . 0 0 "[ . 1 . 2]" 5
378 3 108 ARG CA 3 111 GLU CB . . 5.000 4.326 4.263 4.398 . 0 0 "[ . 1 . 2]" 5
379 3 108 ARG CB 3 111 GLU CA . . 5.000 4.594 4.518 4.681 . 0 0 "[ . 1 . 2]" 5
380 3 108 ARG CB 3 111 GLU CB . . 5.000 3.881 3.791 3.962 . 0 0 "[ . 1 . 2]" 5
381 3 109 SER CA 3 112 LEU CB . . 5.000 4.600 4.538 4.639 . 0 0 "[ . 1 . 2]" 5
382 3 110 ASP CA 3 113 VAL CA . . 5.000 4.693 4.578 4.758 . 0 0 "[ . 1 . 2]" 5
383 3 110 ASP CA 3 113 VAL CB . . 4.000 3.951 3.883 4.029 0.029 4 0 "[ . 1 . 2]" 5
384 3 110 ASP CA 3 113 VAL CG2 . . 4.000 3.994 3.559 4.028 0.028 9 0 "[ . 1 . 2]" 5
385 3 110 ASP CB 3 113 VAL CB . . 5.000 4.997 4.933 5.057 0.057 4 0 "[ . 1 . 2]" 5
386 3 110 ASP CB 3 113 VAL CG2 . . 5.000 5.077 4.204 5.144 0.144 17 0 "[ . 1 . 2]" 5
387 3 111 GLU CA 3 114 ARG CB . . 5.000 4.330 4.133 4.522 . 0 0 "[ . 1 . 2]" 5
388 3 112 LEU CA 3 115 HIS CA . . 5.000 4.858 4.761 4.920 . 0 0 "[ . 1 . 2]" 5
389 3 112 LEU CA 3 115 HIS CB . . 5.000 4.122 4.005 4.189 . 0 0 "[ . 1 . 2]" 5
390 3 112 LEU CD1 3 115 HIS CB . . 5.000 4.630 4.436 4.810 . 0 0 "[ . 1 . 2]" 5
391 3 112 LEU CD1 3 115 HIS CD2 . . 5.000 4.313 3.749 4.626 . 0 0 "[ . 1 . 2]" 5
392 3 112 LEU CD1 3 116 HIS CD2 . . 5.000 4.442 4.199 4.628 . 0 0 "[ . 1 . 2]" 5
393 3 112 LEU CD1 3 116 HIS CE1 . . 4.000 3.525 3.462 3.581 . 0 0 "[ . 1 . 2]" 5
394 3 112 LEU CD2 3 116 HIS CE1 . . 5.000 4.342 4.095 4.631 . 0 0 "[ . 1 . 2]" 5
395 3 113 VAL CA 3 116 HIS CB . . 5.000 4.507 4.318 4.615 . 0 0 "[ . 1 . 2]" 5
396 3 113 VAL CA 3 116 HIS CD2 . . 5.000 4.488 4.285 4.735 . 0 0 "[ . 1 . 2]" 5
397 3 114 ARG CA 3 117 ASN CA . . 5.000 4.939 4.848 5.052 0.052 7 0 "[ . 1 . 2]" 5
398 3 114 ARG CA 3 117 ASN CB . . 5.000 4.228 4.121 4.372 . 0 0 "[ . 1 . 2]" 5
399 3 115 HIS CA 3 118 MET CB . . 5.000 4.626 4.462 4.825 . 0 0 "[ . 1 . 2]" 5
400 3 115 HIS CD2 3 119 HIS CD2 . . 4.000 3.721 3.508 4.184 0.184 7 0 "[ . 1 . 2]" 5
401 3 115 HIS CD2 3 119 HIS CE1 . . 5.000 5.168 5.019 5.250 0.250 1 0 "[ . 1 . 2]" 5
402 3 115 HIS CE1 3 119 HIS CD2 . . 5.000 3.891 3.593 4.490 . 0 0 "[ . 1 . 2]" 5
403 3 115 HIS CE1 3 119 HIS CE1 . . 5.000 4.524 3.781 4.839 . 0 0 "[ . 1 . 2]" 5
404 3 116 HIS CA 3 119 HIS CB . . 5.000 4.181 3.958 4.725 . 0 0 "[ . 1 . 2]" 5
405 3 116 HIS CA 3 119 HIS CD2 . . 5.000 4.398 4.008 4.578 . 0 0 "[ . 1 . 2]" 5
stop_
save_
save_distance_constraint_statistics_6
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 6
_Distance_constraint_stats_list.Constraint_count 16
_Distance_constraint_stats_list.Viol_count 297
_Distance_constraint_stats_list.Viol_total 1164.851
_Distance_constraint_stats_list.Viol_max 0.449
_Distance_constraint_stats_list.Viol_rms 0.1208
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1820
_Distance_constraint_stats_list.Viol_average_violations_only 0.1961
_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
3 20 LYS 5.306 0.322 5 0 "[ . 1 . 2]"
3 21 LEU 1.867 0.167 6 0 "[ . 1 . 2]"
3 22 SER 4.262 0.268 17 0 "[ . 1 . 2]"
3 23 HIS 10.367 0.400 16 0 "[ . 1 . 2]"
3 24 LEU 8.386 0.322 5 0 "[ . 1 . 2]"
3 25 GLN 1.867 0.167 6 0 "[ . 1 . 2]"
3 26 MET 17.039 0.449 2 0 "[ . 1 . 2]"
3 27 HIS 21.741 0.400 16 0 "[ . 1 . 2]"
3 28 SER 12.290 0.384 1 0 "[ . 1 . 2]"
3 29 ARG 12.777 0.449 2 0 "[ . 1 . 2]"
3 30 LYS 11.374 0.372 15 0 "[ . 1 . 2]"
3 31 HIS 9.210 0.384 1 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 3 20 LYS O 3 24 LEU H . . 1.800 1.911 1.797 2.122 0.322 5 0 "[ . 1 . 2]" 6
2 3 20 LYS O 3 24 LEU N . . 2.700 2.854 2.739 2.995 0.295 2 0 "[ . 1 . 2]" 6
3 3 21 LEU O 3 25 GLN H . . 1.800 1.842 1.788 1.924 0.124 18 0 "[ . 1 . 2]" 6
4 3 21 LEU O 3 25 GLN N . . 2.700 2.746 2.670 2.867 0.167 6 0 "[ . 1 . 2]" 6
5 3 22 SER O 3 26 MET H . . 1.800 1.878 1.749 2.044 0.244 17 0 "[ . 1 . 2]" 6
6 3 22 SER O 3 26 MET N . . 2.700 2.831 2.683 2.968 0.268 17 0 "[ . 1 . 2]" 6
7 3 23 HIS O 3 27 HIS H . . 1.800 2.028 1.874 2.102 0.302 5 0 "[ . 1 . 2]" 6
8 3 23 HIS O 3 27 HIS N . . 2.700 2.990 2.841 3.100 0.400 16 0 "[ . 1 . 2]" 6
9 3 24 LEU O 3 28 SER H . . 1.800 1.847 1.756 2.106 0.306 16 0 "[ . 1 . 2]" 6
10 3 24 LEU O 3 28 SER N . . 2.700 2.796 2.679 2.985 0.285 6 0 "[ . 1 . 2]" 6
11 3 26 MET O 3 29 ARG H . . 1.800 2.158 2.102 2.249 0.449 2 0 "[ . 1 . 2]" 6
12 3 26 MET O 3 29 ARG N . . 2.700 2.981 2.912 3.038 0.338 13 0 "[ . 1 . 2]" 6
13 3 27 HIS O 3 30 LYS H . . 1.800 2.111 2.077 2.151 0.351 16 0 "[ . 1 . 2]" 6
14 3 27 HIS O 3 30 LYS N . . 2.700 2.958 2.823 3.072 0.372 15 0 "[ . 1 . 2]" 6
15 3 28 SER O 3 31 HIS H . . 1.800 2.079 1.962 2.184 0.384 1 0 "[ . 1 . 2]" 6
16 3 28 SER O 3 31 HIS N . . 2.700 2.881 2.776 3.056 0.356 13 0 "[ . 1 . 2]" 6
stop_
save_
save_distance_constraint_statistics_7
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 7
_Distance_constraint_stats_list.Constraint_count 16
_Distance_constraint_stats_list.Viol_count 285
_Distance_constraint_stats_list.Viol_total 1056.289
_Distance_constraint_stats_list.Viol_max 0.420
_Distance_constraint_stats_list.Viol_rms 0.1176
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1650
_Distance_constraint_stats_list.Viol_average_violations_only 0.1853
_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
3 50 ARG 11.741 0.389 19 0 "[ . 1 . 2]"
3 51 SER 1.199 0.111 5 0 "[ . 1 . 2]"
3 52 ASP 1.785 0.151 2 0 "[ . 1 . 2]"
3 53 GLN 4.015 0.217 20 0 "[ . 1 . 2]"
3 54 LEU 15.491 0.389 19 0 "[ . 1 . 2]"
3 55 LYS 1.199 0.111 5 0 "[ . 1 . 2]"
3 56 ARG 14.595 0.420 3 0 "[ . 1 . 2]"
3 57 HIS 12.376 0.299 5 0 "[ . 1 . 2]"
3 58 GLN 12.904 0.330 4 0 "[ . 1 . 2]"
3 59 ARG 12.810 0.420 3 0 "[ . 1 . 2]"
3 60 ARG 8.360 0.299 5 0 "[ . 1 . 2]"
3 61 HIS 9.154 0.330 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 3 50 ARG O 3 54 LEU H . . 1.800 2.046 1.938 2.103 0.303 16 0 "[ . 1 . 2]" 7
2 3 50 ARG O 3 54 LEU N . . 2.700 3.041 2.948 3.089 0.389 19 0 "[ . 1 . 2]" 7
3 3 51 SER O 3 55 LYS H . . 1.800 1.771 1.718 1.805 0.005 5 0 "[ . 1 . 2]" 7
4 3 51 SER O 3 55 LYS N . . 2.700 2.759 2.691 2.811 0.111 5 0 "[ . 1 . 2]" 7
5 3 52 ASP O 3 56 ARG H . . 1.800 1.808 1.767 1.870 0.070 3 0 "[ . 1 . 2]" 7
6 3 52 ASP O 3 56 ARG N . . 2.700 2.772 2.706 2.851 0.151 2 0 "[ . 1 . 2]" 7
7 3 53 GLN O 3 57 HIS H . . 1.800 1.863 1.779 1.952 0.152 20 0 "[ . 1 . 2]" 7
8 3 53 GLN O 3 57 HIS N . . 2.700 2.836 2.761 2.917 0.217 20 0 "[ . 1 . 2]" 7
9 3 54 LEU O 3 58 GLN H . . 1.800 1.869 1.722 1.999 0.199 17 0 "[ . 1 . 2]" 7
10 3 54 LEU O 3 58 GLN N . . 2.700 2.814 2.728 2.923 0.223 17 0 "[ . 1 . 2]" 7
11 3 56 ARG O 3 59 ARG H . . 1.800 2.153 2.109 2.220 0.420 3 0 "[ . 1 . 2]" 7
12 3 56 ARG O 3 59 ARG N . . 2.700 2.988 2.903 3.034 0.334 20 0 "[ . 1 . 2]" 7
13 3 57 HIS O 3 60 ARG H . . 1.800 2.018 1.944 2.070 0.270 3 0 "[ . 1 . 2]" 7
14 3 57 HIS O 3 60 ARG N . . 2.700 2.900 2.836 2.999 0.299 5 0 "[ . 1 . 2]" 7
15 3 58 GLN O 3 61 HIS H . . 1.800 2.084 2.040 2.130 0.330 4 0 "[ . 1 . 2]" 7
16 3 58 GLN O 3 61 HIS N . . 2.700 2.874 2.807 3.002 0.302 12 0 "[ . 1 . 2]" 7
stop_
save_
save_distance_constraint_statistics_8
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 8
_Distance_constraint_stats_list.Constraint_count 16
_Distance_constraint_stats_list.Viol_count 261
_Distance_constraint_stats_list.Viol_total 1084.748
_Distance_constraint_stats_list.Viol_max 0.459
_Distance_constraint_stats_list.Viol_rms 0.1327
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1695
_Distance_constraint_stats_list.Viol_average_violations_only 0.2078
_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
3 78 ARG 10.504 0.335 13 0 "[ . 1 . 2]"
3 79 SER 1.122 0.123 19 0 "[ . 1 . 2]"
3 80 ASP 8.759 0.304 7 0 "[ . 1 . 2]"
3 81 HIS 0.795 0.064 7 0 "[ . 1 . 2]"
3 82 LEU 10.725 0.335 13 0 "[ . 1 . 2]"
3 83 LYS 1.122 0.123 19 0 "[ . 1 . 2]"
3 84 THR 22.822 0.459 18 0 "[ . 1 . 2]"
3 85 HIS 8.603 0.388 16 0 "[ . 1 . 2]"
3 86 THR 11.186 0.391 7 0 "[ . 1 . 2]"
3 87 ARG 14.063 0.459 18 0 "[ . 1 . 2]"
3 88 THR 7.808 0.388 16 0 "[ . 1 . 2]"
3 89 HIS 10.966 0.391 7 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 3 78 ARG O 3 82 LEU H . . 1.800 2.025 1.937 2.069 0.269 20 0 "[ . 1 . 2]" 8
2 3 78 ARG O 3 82 LEU N . . 2.700 3.000 2.909 3.035 0.335 13 0 "[ . 1 . 2]" 8
3 3 79 SER O 3 83 LYS H . . 1.800 1.756 1.712 1.825 0.025 19 0 "[ . 1 . 2]" 8
4 3 79 SER O 3 83 LYS N . . 2.700 2.755 2.713 2.823 0.123 19 0 "[ . 1 . 2]" 8
5 3 80 ASP O 3 84 THR H . . 1.800 2.030 1.904 2.104 0.304 7 0 "[ . 1 . 2]" 8
6 3 80 ASP O 3 84 THR N . . 2.700 2.908 2.782 2.991 0.291 8 0 "[ . 1 . 2]" 8
7 3 81 HIS O 3 85 HIS H . . 1.800 1.745 1.712 1.768 . 0 0 "[ . 1 . 2]" 8
8 3 81 HIS O 3 85 HIS N . . 2.700 2.740 2.711 2.764 0.064 7 0 "[ . 1 . 2]" 8
9 3 82 LEU O 3 86 THR H . . 1.800 1.803 1.756 1.827 0.027 19 0 "[ . 1 . 2]" 8
10 3 82 LEU O 3 86 THR N . . 2.700 2.700 2.680 2.721 0.021 11 0 "[ . 1 . 2]" 8
11 3 84 THR O 3 87 ARG H . . 1.800 2.184 2.144 2.259 0.459 18 0 "[ . 1 . 2]" 8
12 3 84 THR O 3 87 ARG N . . 2.700 3.019 2.941 3.082 0.382 18 0 "[ . 1 . 2]" 8
13 3 85 HIS O 3 88 THR H . . 1.800 2.027 1.950 2.188 0.388 16 0 "[ . 1 . 2]" 8
14 3 85 HIS O 3 88 THR N . . 2.700 2.864 2.808 2.923 0.223 6 0 "[ . 1 . 2]" 8
15 3 86 THR O 3 89 HIS H . . 1.800 2.099 1.931 2.191 0.391 7 0 "[ . 1 . 2]" 8
16 3 86 THR O 3 89 HIS N . . 2.700 2.950 2.829 3.052 0.352 10 0 "[ . 1 . 2]" 8
stop_
save_
save_distance_constraint_statistics_9
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 9
_Distance_constraint_stats_list.Constraint_count 16
_Distance_constraint_stats_list.Viol_count 299
_Distance_constraint_stats_list.Viol_total 1218.630
_Distance_constraint_stats_list.Viol_max 0.425
_Distance_constraint_stats_list.Viol_rms 0.1216
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1904
_Distance_constraint_stats_list.Viol_average_violations_only 0.2038
_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
3 108 ARG 13.667 0.395 7 0 "[ . 1 . 2]"
3 109 SER 7.109 0.336 8 0 "[ . 1 . 2]"
3 110 ASP 1.192 0.105 7 0 "[ . 1 . 2]"
3 111 GLU 4.080 0.305 3 0 "[ . 1 . 2]"
3 112 LEU 18.095 0.395 7 0 "[ . 1 . 2]"
3 113 VAL 7.109 0.336 8 0 "[ . 1 . 2]"
3 114 ARG 12.263 0.425 3 0 "[ . 1 . 2]"
3 115 HIS 11.717 0.305 3 0 "[ . 1 . 2]"
3 116 HIS 16.175 0.363 16 0 "[ . 1 . 2]"
3 117 ASN 11.071 0.425 3 0 "[ . 1 . 2]"
3 118 MET 7.637 0.255 13 0 "[ . 1 . 2]"
3 119 HIS 11.747 0.363 16 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 3 108 ARG O 3 112 LEU H . . 1.800 2.108 2.092 2.119 0.319 13 0 "[ . 1 . 2]" 9
2 3 108 ARG O 3 112 LEU N . . 2.700 3.075 3.057 3.095 0.395 7 0 "[ . 1 . 2]" 9
3 3 109 SER O 3 113 VAL H . . 1.800 1.933 1.793 2.022 0.222 8 0 "[ . 1 . 2]" 9
4 3 109 SER O 3 113 VAL N . . 2.700 2.922 2.770 3.036 0.336 8 0 "[ . 1 . 2]" 9
5 3 110 ASP O 3 114 ARG H . . 1.800 1.778 1.717 1.851 0.051 17 0 "[ . 1 . 2]" 9
6 3 110 ASP O 3 114 ARG N . . 2.700 2.756 2.710 2.805 0.105 7 0 "[ . 1 . 2]" 9
7 3 111 GLU O 3 115 HIS H . . 1.800 1.861 1.806 2.105 0.305 3 0 "[ . 1 . 2]" 9
8 3 111 GLU O 3 115 HIS N . . 2.700 2.844 2.706 2.922 0.222 11 0 "[ . 1 . 2]" 9
9 3 112 LEU O 3 116 HIS H . . 1.800 1.856 1.773 1.918 0.118 8 0 "[ . 1 . 2]" 9
10 3 112 LEU O 3 116 HIS N . . 2.700 2.862 2.764 2.928 0.228 8 0 "[ . 1 . 2]" 9
11 3 114 ARG O 3 117 ASN H . . 1.800 2.191 2.107 2.225 0.425 3 0 "[ . 1 . 2]" 9
12 3 114 ARG O 3 117 ASN N . . 2.700 2.863 2.824 2.958 0.258 3 0 "[ . 1 . 2]" 9
13 3 115 HIS O 3 118 MET H . . 1.800 2.000 1.871 2.055 0.255 13 0 "[ . 1 . 2]" 9
14 3 115 HIS O 3 118 MET N . . 2.700 2.882 2.804 2.925 0.225 5 0 "[ . 1 . 2]" 9
15 3 116 HIS O 3 119 HIS H . . 1.800 2.072 1.948 2.129 0.329 10 0 "[ . 1 . 2]" 9
16 3 116 HIS O 3 119 HIS N . . 2.700 3.015 2.852 3.063 0.363 16 0 "[ . 1 . 2]" 9
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