NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
431112 |
2jpa   |
15533 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2jpa
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 47
_Distance_constraint_stats_list.Viol_count 27
_Distance_constraint_stats_list.Viol_total 183.990
_Distance_constraint_stats_list.Viol_max 0.752
_Distance_constraint_stats_list.Viol_rms 0.0636
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0098
_Distance_constraint_stats_list.Viol_average_violations_only 0.3407
_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
3 109 SER 0.000 0.000 . 0 "[ . 1 . 2]"
3 110 ASP 1.291 0.443 14 0 "[ . 1 . 2]"
3 111 GLU 7.247 0.752 1 3 "[+ -. 1 *. 2]"
3 112 LEU 0.661 0.251 1 0 "[ . 1 . 2]"
3 113 VAL 1.291 0.443 14 0 "[ . 1 . 2]"
3 114 ARG 7.247 0.752 1 3 "[+ -. 1 *. 2]"
3 115 HIS 0.661 0.251 1 0 "[ . 1 . 2]"
3 116 HIS 0.000 0.000 . 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 3 109 SER H 3 110 ASP H . . 3.000 2.809 2.778 2.844 . 0 0 "[ . 1 . 2]" 1
2 3 110 ASP H 3 111 GLU H . . 3.000 2.786 2.683 2.850 . 0 0 "[ . 1 . 2]" 1
3 3 111 GLU H 3 112 LEU H . . 3.000 2.645 2.589 2.674 . 0 0 "[ . 1 . 2]" 1
4 3 112 LEU H 3 113 VAL H . . 3.000 2.677 2.636 2.696 . 0 0 "[ . 1 . 2]" 1
5 3 113 VAL H 3 114 ARG H . . 3.000 2.786 2.741 2.859 . 0 0 "[ . 1 . 2]" 1
6 3 114 ARG H 3 115 HIS H . . 3.000 2.743 2.673 2.789 . 0 0 "[ . 1 . 2]" 1
7 3 115 HIS H 3 116 HIS H . . 3.000 2.908 2.864 2.954 . 0 0 "[ . 1 . 2]" 1
8 3 116 HIS H 3 117 ASN H . . 3.000 2.773 2.741 2.811 . 0 0 "[ . 1 . 2]" 1
9 3 117 ASN H 3 118 MET H . . 3.000 2.532 2.480 2.594 . 0 0 "[ . 1 . 2]" 1
10 3 118 MET H 3 119 HIS H . . 3.000 2.303 2.203 2.440 . 0 0 "[ . 1 . 2]" 1
11 3 109 SER H 3 111 GLU H . . 5.000 4.111 4.055 4.175 . 0 0 "[ . 1 . 2]" 1
12 3 110 ASP H 3 112 LEU H . . 5.000 4.299 4.214 4.369 . 0 0 "[ . 1 . 2]" 1
13 3 111 GLU H 3 113 VAL H . . 5.000 3.968 3.905 4.018 . 0 0 "[ . 1 . 2]" 1
14 3 112 LEU H 3 114 ARG H . . 5.000 4.234 4.117 4.390 . 0 0 "[ . 1 . 2]" 1
15 3 113 VAL H 3 115 HIS H . . 5.000 4.191 4.134 4.231 . 0 0 "[ . 1 . 2]" 1
16 3 114 ARG H 3 116 HIS H . . 5.000 4.357 4.252 4.425 . 0 0 "[ . 1 . 2]" 1
17 3 115 HIS H 3 117 ASN H . . 5.000 4.062 4.007 4.119 . 0 0 "[ . 1 . 2]" 1
18 3 116 HIS H 3 118 MET H . . 5.000 4.081 4.037 4.146 . 0 0 "[ . 1 . 2]" 1
19 3 117 ASN H 3 119 HIS H . . 5.000 3.995 3.874 4.108 . 0 0 "[ . 1 . 2]" 1
20 3 109 SER HA 3 111 GLU H . . 5.000 4.363 4.324 4.395 . 0 0 "[ . 1 . 2]" 1
21 3 110 ASP HA 3 112 LEU H . . 5.000 4.356 4.271 4.396 . 0 0 "[ . 1 . 2]" 1
22 3 111 GLU HA 3 113 VAL H . . 5.000 4.514 4.434 4.562 . 0 0 "[ . 1 . 2]" 1
23 3 112 LEU HA 3 114 ARG H . . 5.000 4.492 4.409 4.593 . 0 0 "[ . 1 . 2]" 1
24 3 113 VAL HA 3 115 HIS H . . 5.000 4.638 4.599 4.684 . 0 0 "[ . 1 . 2]" 1
25 3 114 ARG HA 3 116 HIS H . . 5.000 4.638 4.524 4.671 . 0 0 "[ . 1 . 2]" 1
26 3 115 HIS HA 3 117 ASN H . . 5.000 4.189 4.075 4.258 . 0 0 "[ . 1 . 2]" 1
27 3 116 HIS HA 3 118 MET H . . 5.000 3.863 3.766 3.931 . 0 0 "[ . 1 . 2]" 1
28 3 117 ASN HA 3 119 HIS H . . 5.000 3.795 3.623 3.914 . 0 0 "[ . 1 . 2]" 1
29 3 109 SER HA 3 112 LEU H . . 5.000 3.527 3.471 3.581 . 0 0 "[ . 1 . 2]" 1
30 3 110 ASP HA 3 113 VAL H . . 5.000 2.993 2.840 3.049 . 0 0 "[ . 1 . 2]" 1
31 3 111 GLU HA 3 114 ARG H . . 5.000 3.505 3.423 3.647 . 0 0 "[ . 1 . 2]" 1
32 3 112 LEU HA 3 115 HIS H . . 5.000 3.269 3.190 3.420 . 0 0 "[ . 1 . 2]" 1
33 3 113 VAL HA 3 116 HIS H . . 5.000 3.645 3.551 3.692 . 0 0 "[ . 1 . 2]" 1
34 3 114 ARG HA 3 117 ASN H . . 5.000 3.309 3.220 3.379 . 0 0 "[ . 1 . 2]" 1
35 3 115 HIS HA 3 118 MET H . . 5.000 3.436 3.366 3.512 . 0 0 "[ . 1 . 2]" 1
36 3 116 HIS HA 3 119 HIS H . . 5.000 3.380 3.288 3.516 . 0 0 "[ . 1 . 2]" 1
37 3 109 SER HA 3 113 VAL H . . 5.000 4.204 4.153 4.277 . 0 0 "[ . 1 . 2]" 1
38 3 110 ASP HA 3 114 ARG H . . 5.000 3.780 3.620 3.904 . 0 0 "[ . 1 . 2]" 1
39 3 111 GLU HA 3 115 HIS H . . 5.000 4.026 3.906 4.090 . 0 0 "[ . 1 . 2]" 1
40 3 112 LEU HA 3 116 HIS H . . 5.000 3.898 3.802 3.965 . 0 0 "[ . 1 . 2]" 1
41 3 109 SER HA 3 112 LEU QB . . 3.300 2.851 2.780 2.908 . 0 0 "[ . 1 . 2]" 1
42 3 110 ASP HA 3 113 VAL HB . . 3.300 2.381 2.106 3.743 0.443 14 0 "[ . 1 . 2]" 1
43 3 111 GLU HA 3 114 ARG HB2 . . 3.300 3.657 3.200 4.052 0.752 1 3 "[+ -. 1 *. 2]" 1
44 3 111 GLU HA 3 114 ARG HB3 . . 3.300 2.793 2.618 3.021 . 0 0 "[ . 1 . 2]" 1
45 3 112 LEU HA 3 115 HIS HB2 . . 3.300 3.216 3.006 3.551 0.251 1 0 "[ . 1 . 2]" 1
46 3 112 LEU HA 3 115 HIS HB3 . . 3.300 2.347 2.167 2.516 . 0 0 "[ . 1 . 2]" 1
47 3 113 VAL HA 3 116 HIS QB . . 3.300 2.867 2.732 2.947 . 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 56
_Distance_constraint_stats_list.Viol_count 35
_Distance_constraint_stats_list.Viol_total 165.326
_Distance_constraint_stats_list.Viol_max 0.973
_Distance_constraint_stats_list.Viol_rms 0.0672
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0074
_Distance_constraint_stats_list.Viol_average_violations_only 0.2362
_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 21 LEU 0.257 0.053 17 0 "[ . 1 . 2]"
3 22 SER 1.014 0.381 18 0 "[ . 1 . 2]"
3 23 HIS 7.032 0.973 15 6 "[** * 1 -+* 2]"
3 24 LEU 0.220 0.074 15 0 "[ . 1 . 2]"
3 25 GLN 0.757 0.381 18 0 "[ . 1 . 2]"
3 26 MET 7.032 0.973 15 6 "[** * 1 -+* 2]"
3 27 HIS 0.220 0.074 15 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 0.000 0.000 . 0 "[ . 1 . 2]"
3 31 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
3 32 THR 0.000 0.000 . 0 "[ . 1 . 2]"
3 33 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 21 LEU H 3 22 SER H . . 3.000 2.993 2.891 3.053 0.053 17 0 "[ . 1 . 2]" 2
2 3 22 SER H 3 23 HIS H . . 3.000 2.709 2.648 2.787 . 0 0 "[ . 1 . 2]" 2
3 3 23 HIS H 3 24 LEU H . . 3.000 2.663 2.541 2.742 . 0 0 "[ . 1 . 2]" 2
4 3 24 LEU H 3 25 GLN H . . 3.000 2.512 2.489 2.530 . 0 0 "[ . 1 . 2]" 2
5 3 25 GLN H 3 26 MET H . . 3.000 2.745 2.698 2.786 . 0 0 "[ . 1 . 2]" 2
6 3 26 MET H 3 27 HIS H . . 3.000 2.769 2.665 2.915 . 0 0 "[ . 1 . 2]" 2
7 3 27 HIS H 3 28 SER H . . 3.000 2.799 2.725 2.882 . 0 0 "[ . 1 . 2]" 2
8 3 28 SER H 3 29 ARG H . . 3.000 2.768 2.715 2.821 . 0 0 "[ . 1 . 2]" 2
9 3 29 ARG H 3 30 LYS H . . 3.000 2.728 2.690 2.783 . 0 0 "[ . 1 . 2]" 2
10 3 30 LYS H 3 31 HIS H . . 3.000 2.730 2.670 2.783 . 0 0 "[ . 1 . 2]" 2
11 3 31 HIS H 3 32 THR H . . 3.000 2.644 2.439 2.857 . 0 0 "[ . 1 . 2]" 2
12 3 32 THR H 3 33 GLY H . . 3.000 2.754 2.567 2.914 . 0 0 "[ . 1 . 2]" 2
13 3 21 LEU H 3 23 HIS H . . 5.000 4.488 4.441 4.543 . 0 0 "[ . 1 . 2]" 2
14 3 22 SER H 3 24 LEU H . . 5.000 4.002 3.904 4.064 . 0 0 "[ . 1 . 2]" 2
15 3 23 HIS H 3 25 GLN H . . 5.000 4.020 3.882 4.113 . 0 0 "[ . 1 . 2]" 2
16 3 24 LEU H 3 26 MET H . . 5.000 3.989 3.911 4.121 . 0 0 "[ . 1 . 2]" 2
17 3 25 GLN H 3 27 HIS H . . 5.000 4.234 4.126 4.378 . 0 0 "[ . 1 . 2]" 2
18 3 26 MET H 3 28 SER H . . 5.000 4.103 3.950 4.243 . 0 0 "[ . 1 . 2]" 2
19 3 27 HIS H 3 29 ARG H . . 5.000 4.273 4.053 4.445 . 0 0 "[ . 1 . 2]" 2
20 3 28 SER H 3 30 LYS H . . 5.000 4.390 4.256 4.497 . 0 0 "[ . 1 . 2]" 2
21 3 29 ARG H 3 31 HIS H . . 5.000 4.365 4.265 4.525 . 0 0 "[ . 1 . 2]" 2
22 3 30 LYS H 3 32 THR H . . 5.000 4.103 3.915 4.231 . 0 0 "[ . 1 . 2]" 2
23 3 31 HIS H 3 33 GLY H . . 5.000 4.352 3.976 4.640 . 0 0 "[ . 1 . 2]" 2
24 3 21 LEU HA 3 23 HIS H . . 5.000 4.824 4.698 4.962 . 0 0 "[ . 1 . 2]" 2
25 3 22 SER HA 3 24 LEU H . . 5.000 4.255 4.196 4.320 . 0 0 "[ . 1 . 2]" 2
26 3 23 HIS HA 3 25 GLN H . . 5.000 4.389 4.219 4.485 . 0 0 "[ . 1 . 2]" 2
27 3 24 LEU HA 3 26 MET H . . 5.000 4.287 4.203 4.438 . 0 0 "[ . 1 . 2]" 2
28 3 25 GLN HA 3 27 HIS H . . 5.000 4.667 4.575 4.829 . 0 0 "[ . 1 . 2]" 2
29 3 26 MET HA 3 28 SER H . . 5.000 4.357 4.223 4.579 . 0 0 "[ . 1 . 2]" 2
30 3 27 HIS HA 3 29 ARG H . . 5.000 4.075 4.015 4.119 . 0 0 "[ . 1 . 2]" 2
31 3 28 SER HA 3 30 LYS H . . 5.000 4.078 4.033 4.118 . 0 0 "[ . 1 . 2]" 2
32 3 29 ARG HA 3 31 HIS H . . 5.000 4.377 4.157 4.564 . 0 0 "[ . 1 . 2]" 2
33 3 30 LYS HA 3 32 THR H . . 5.000 4.267 4.019 4.615 . 0 0 "[ . 1 . 2]" 2
34 3 31 HIS HA 3 33 GLY H . . 5.000 3.573 3.239 3.964 . 0 0 "[ . 1 . 2]" 2
35 3 21 LEU HA 3 24 LEU H . . 5.000 3.776 3.647 3.918 . 0 0 "[ . 1 . 2]" 2
36 3 22 SER HA 3 25 GLN H . . 5.000 3.106 3.054 3.195 . 0 0 "[ . 1 . 2]" 2
37 3 23 HIS HA 3 26 MET H . . 5.000 3.284 3.146 3.411 . 0 0 "[ . 1 . 2]" 2
38 3 24 LEU HA 3 27 HIS H . . 5.000 3.060 3.008 3.123 . 0 0 "[ . 1 . 2]" 2
39 3 25 GLN HA 3 28 SER H . . 5.000 3.474 3.299 3.631 . 0 0 "[ . 1 . 2]" 2
40 3 26 MET HA 3 29 ARG H . . 5.000 3.510 3.305 3.680 . 0 0 "[ . 1 . 2]" 2
41 3 27 HIS HA 3 30 LYS H . . 5.000 3.624 3.437 3.809 . 0 0 "[ . 1 . 2]" 2
42 3 28 SER HA 3 31 HIS H . . 5.000 3.360 3.251 3.507 . 0 0 "[ . 1 . 2]" 2
43 3 29 ARG HA 3 32 THR H . . 5.000 3.377 3.133 3.589 . 0 0 "[ . 1 . 2]" 2
44 3 30 LYS HA 3 33 GLY H . . 5.000 4.211 3.877 4.919 . 0 0 "[ . 1 . 2]" 2
45 3 21 LEU HA 3 25 GLN H . . 5.000 4.126 4.005 4.196 . 0 0 "[ . 1 . 2]" 2
46 3 22 SER HA 3 26 MET H . . 5.000 3.990 3.906 4.177 . 0 0 "[ . 1 . 2]" 2
47 3 23 HIS HA 3 27 HIS H . . 5.000 4.106 3.960 4.191 . 0 0 "[ . 1 . 2]" 2
48 3 24 LEU HA 3 28 SER H . . 5.000 3.934 3.807 4.091 . 0 0 "[ . 1 . 2]" 2
49 3 21 LEU HA 3 24 LEU QB . . 3.300 2.812 2.624 2.967 . 0 0 "[ . 1 . 2]" 2
50 3 22 SER HA 3 25 GLN HB2 . . 3.300 2.811 2.069 3.681 0.381 18 0 "[ . 1 . 2]" 2
51 3 22 SER HA 3 25 GLN HB3 . . 3.300 2.426 2.049 3.250 . 0 0 "[ . 1 . 2]" 2
52 3 23 HIS HA 3 26 MET HB2 . . 3.300 2.702 2.260 3.138 . 0 0 "[ . 1 . 2]" 2
53 3 23 HIS HA 3 26 MET HB3 . . 3.300 3.606 2.909 4.273 0.973 15 6 "[** * 1 -+* 2]" 2
54 3 24 LEU HA 3 27 HIS HB2 . . 3.300 3.246 3.134 3.374 0.074 15 0 "[ . 1 . 2]" 2
55 3 24 LEU HA 3 27 HIS HB3 . . 3.300 2.230 2.063 2.426 . 0 0 "[ . 1 . 2]" 2
56 3 25 GLN HA 3 28 SER QB . . 3.300 2.837 2.595 2.966 . 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 55
_Distance_constraint_stats_list.Viol_count 36
_Distance_constraint_stats_list.Viol_total 207.277
_Distance_constraint_stats_list.Viol_max 0.772
_Distance_constraint_stats_list.Viol_rms 0.0643
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0094
_Distance_constraint_stats_list.Viol_average_violations_only 0.2879
_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 51 SER 0.000 0.000 . 0 "[ . 1 . 2]"
3 52 ASP 6.651 0.772 5 7 "[ * +- *1 ** *]"
3 53 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
3 54 LEU 3.355 0.619 17 2 "[ . 1 - + 2]"
3 55 LYS 6.651 0.772 5 7 "[ * +- *1 ** *]"
3 56 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
3 57 HIS 3.355 0.619 17 2 "[ . 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 0.181 0.144 15 0 "[ . 1 . 2]"
3 61 HIS 0.100 0.077 8 0 "[ . 1 . 2]"
3 62 THR 0.109 0.076 8 0 "[ . 1 . 2]"
3 63 GLY 0.324 0.144 15 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 51 SER H 3 52 ASP H . . 3.000 2.751 2.588 2.852 . 0 0 "[ . 1 . 2]" 3
2 3 52 ASP H 3 53 GLN H . . 3.000 2.676 2.592 2.778 . 0 0 "[ . 1 . 2]" 3
3 3 53 GLN H 3 54 LEU H . . 3.000 2.643 2.490 2.742 . 0 0 "[ . 1 . 2]" 3
4 3 54 LEU H 3 55 LYS H . . 3.000 2.747 2.609 2.818 . 0 0 "[ . 1 . 2]" 3
5 3 55 LYS H 3 56 ARG H . . 3.000 2.805 2.718 2.869 . 0 0 "[ . 1 . 2]" 3
6 3 56 ARG H 3 57 HIS H . . 3.000 2.698 2.614 2.768 . 0 0 "[ . 1 . 2]" 3
7 3 57 HIS H 3 58 GLN H . . 3.000 2.798 2.756 2.836 . 0 0 "[ . 1 . 2]" 3
8 3 58 GLN H 3 59 ARG H . . 3.000 2.850 2.765 2.883 . 0 0 "[ . 1 . 2]" 3
9 3 59 ARG H 3 60 ARG H . . 3.000 2.717 2.669 2.766 . 0 0 "[ . 1 . 2]" 3
10 3 60 ARG H 3 61 HIS H . . 3.000 2.694 2.557 2.815 . 0 0 "[ . 1 . 2]" 3
11 3 61 HIS H 3 62 THR H . . 3.000 2.334 2.073 3.023 0.023 15 0 "[ . 1 . 2]" 3
12 3 62 THR H 3 63 GLY H . . 3.000 2.479 2.183 3.076 0.076 8 0 "[ . 1 . 2]" 3
13 3 51 SER H 3 53 GLN H . . 5.000 4.198 4.031 4.365 . 0 0 "[ . 1 . 2]" 3
14 3 52 ASP H 3 54 LEU H . . 5.000 4.264 4.085 4.407 . 0 0 "[ . 1 . 2]" 3
15 3 53 GLN H 3 55 LYS H . . 5.000 4.078 3.941 4.221 . 0 0 "[ . 1 . 2]" 3
16 3 54 LEU H 3 56 ARG H . . 5.000 4.206 3.988 4.364 . 0 0 "[ . 1 . 2]" 3
17 3 55 LYS H 3 57 HIS H . . 5.000 4.181 4.084 4.244 . 0 0 "[ . 1 . 2]" 3
18 3 56 ARG H 3 58 GLN H . . 5.000 4.169 4.054 4.323 . 0 0 "[ . 1 . 2]" 3
19 3 57 HIS H 3 59 ARG H . . 5.000 4.240 3.973 4.350 . 0 0 "[ . 1 . 2]" 3
20 3 58 GLN H 3 60 ARG H . . 5.000 4.373 4.249 4.445 . 0 0 "[ . 1 . 2]" 3
21 3 59 ARG H 3 61 HIS H . . 5.000 4.302 4.173 4.418 . 0 0 "[ . 1 . 2]" 3
22 3 60 ARG H 3 62 THR H . . 5.000 4.146 3.920 4.896 . 0 0 "[ . 1 . 2]" 3
23 3 61 HIS H 3 63 GLY H . . 5.000 3.820 3.643 4.603 . 0 0 "[ . 1 . 2]" 3
24 3 51 SER HA 3 53 GLN H . . 5.000 4.379 4.260 4.484 . 0 0 "[ . 1 . 2]" 3
25 3 52 ASP HA 3 54 LEU H . . 5.000 4.548 4.314 4.711 . 0 0 "[ . 1 . 2]" 3
26 3 53 GLN HA 3 55 LYS H . . 5.000 4.666 4.508 4.843 . 0 0 "[ . 1 . 2]" 3
27 3 54 LEU HA 3 56 ARG H . . 5.000 4.561 4.327 4.702 . 0 0 "[ . 1 . 2]" 3
28 3 55 LYS HA 3 57 HIS H . . 5.000 4.538 4.433 4.632 . 0 0 "[ . 1 . 2]" 3
29 3 56 ARG HA 3 58 GLN H . . 5.000 4.480 4.341 4.746 . 0 0 "[ . 1 . 2]" 3
30 3 57 HIS HA 3 59 ARG H . . 5.000 4.019 3.917 4.126 . 0 0 "[ . 1 . 2]" 3
31 3 58 GLN HA 3 60 ARG H . . 5.000 4.003 3.873 4.083 . 0 0 "[ . 1 . 2]" 3
32 3 59 ARG HA 3 61 HIS H . . 5.000 4.116 3.919 4.273 . 0 0 "[ . 1 . 2]" 3
33 3 60 ARG HA 3 62 THR H . . 5.000 4.710 4.372 5.010 0.010 3 0 "[ . 1 . 2]" 3
34 3 61 HIS HA 3 63 GLY H . . 5.000 4.317 4.054 5.077 0.077 8 0 "[ . 1 . 2]" 3
35 3 51 SER HA 3 54 LEU H . . 5.000 3.545 3.392 3.634 . 0 0 "[ . 1 . 2]" 3
36 3 52 ASP HA 3 55 LYS H . . 5.000 3.353 3.186 3.588 . 0 0 "[ . 1 . 2]" 3
37 3 53 GLN HA 3 56 ARG H . . 5.000 3.569 3.291 3.724 . 0 0 "[ . 1 . 2]" 3
38 3 54 LEU HA 3 57 HIS H . . 5.000 3.403 3.251 3.572 . 0 0 "[ . 1 . 2]" 3
39 3 55 LYS HA 3 58 GLN H . . 5.000 3.413 3.292 3.551 . 0 0 "[ . 1 . 2]" 3
40 3 56 ARG HA 3 59 ARG H . . 5.000 3.610 3.389 3.736 . 0 0 "[ . 1 . 2]" 3
41 3 57 HIS HA 3 60 ARG H . . 5.000 3.532 3.409 3.670 . 0 0 "[ . 1 . 2]" 3
42 3 58 GLN HA 3 61 HIS H . . 5.000 3.385 3.218 3.668 . 0 0 "[ . 1 . 2]" 3
43 3 59 ARG HA 3 62 THR H . . 5.000 3.325 2.860 3.970 . 0 0 "[ . 1 . 2]" 3
44 3 60 ARG HA 3 63 GLY H . . 5.000 4.111 3.620 5.144 0.144 15 0 "[ . 1 . 2]" 3
45 3 51 SER HA 3 55 LYS H . . 5.000 3.937 3.747 4.091 . 0 0 "[ . 1 . 2]" 3
46 3 52 ASP HA 3 56 ARG H . . 5.000 3.724 3.569 3.950 . 0 0 "[ . 1 . 2]" 3
47 3 53 GLN HA 3 57 HIS H . . 5.000 3.964 3.819 4.071 . 0 0 "[ . 1 . 2]" 3
48 3 54 LEU HA 3 58 GLN H . . 5.000 4.025 3.861 4.197 . 0 0 "[ . 1 . 2]" 3
49 3 51 SER HA 3 54 LEU QB . . 3.300 2.694 2.371 2.875 . 0 0 "[ . 1 . 2]" 3
50 3 52 ASP HA 3 55 LYS HB2 . . 3.300 2.729 2.136 3.577 0.277 4 0 "[ . 1 . 2]" 3
51 3 52 ASP HA 3 55 LYS HB3 . . 3.300 3.199 2.328 4.072 0.772 5 7 "[ * +- *1 ** *]" 3
52 3 53 GLN HA 3 56 ARG QB . . 3.300 2.631 2.304 2.927 . 0 0 "[ . 1 . 2]" 3
53 3 54 LEU HA 3 57 HIS HB2 . . 3.300 3.455 3.223 3.919 0.619 17 2 "[ . 1 - + 2]" 3
54 3 54 LEU HA 3 57 HIS HB3 . . 3.300 2.390 2.275 2.527 . 0 0 "[ . 1 . 2]" 3
55 3 55 LYS HA 3 58 GLN QB . . 3.300 2.715 2.416 2.964 . 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 56
_Distance_constraint_stats_list.Viol_count 54
_Distance_constraint_stats_list.Viol_total 112.330
_Distance_constraint_stats_list.Viol_max 0.316
_Distance_constraint_stats_list.Viol_rms 0.0248
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0050
_Distance_constraint_stats_list.Viol_average_violations_only 0.1040
_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 79 SER 1.569 0.316 1 0 "[ . 1 . 2]"
3 80 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
3 81 HIS 1.973 0.130 7 0 "[ . 1 . 2]"
3 82 LEU 1.569 0.316 1 0 "[ . 1 . 2]"
3 83 LYS 2.074 0.120 16 0 "[ . 1 . 2]"
3 84 THR 1.973 0.130 7 0 "[ . 1 . 2]"
3 85 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
3 86 THR 2.074 0.120 16 0 "[ . 1 . 2]"
3 87 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
3 88 THR 0.000 0.000 . 0 "[ . 1 . 2]"
3 89 HIS 0.000 0.000 . 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 79 SER H 3 80 ASP H . . 3.000 2.670 2.589 2.751 . 0 0 "[ . 1 . 2]" 4
2 3 80 ASP H 3 81 HIS H . . 3.000 2.684 2.648 2.723 . 0 0 "[ . 1 . 2]" 4
3 3 81 HIS H 3 82 LEU H . . 3.000 2.503 2.393 2.586 . 0 0 "[ . 1 . 2]" 4
4 3 82 LEU H 3 83 LYS H . . 3.000 2.777 2.715 2.837 . 0 0 "[ . 1 . 2]" 4
5 3 83 LYS H 3 84 THR H . . 3.000 2.699 2.647 2.761 . 0 0 "[ . 1 . 2]" 4
6 3 84 THR H 3 85 HIS H . . 3.000 2.723 2.683 2.770 . 0 0 "[ . 1 . 2]" 4
7 3 85 HIS H 3 86 THR H . . 3.000 2.662 2.636 2.698 . 0 0 "[ . 1 . 2]" 4
8 3 86 THR H 3 87 ARG H . . 3.000 2.690 2.581 2.751 . 0 0 "[ . 1 . 2]" 4
9 3 87 ARG H 3 88 THR H . . 3.000 2.612 2.419 2.675 . 0 0 "[ . 1 . 2]" 4
10 3 88 THR H 3 89 HIS H . . 3.000 2.611 2.473 2.786 . 0 0 "[ . 1 . 2]" 4
11 3 89 HIS H 3 90 THR H . . 3.000 2.279 2.158 2.412 . 0 0 "[ . 1 . 2]" 4
12 3 90 THR H 3 91 GLY H . . 3.000 2.494 2.369 2.568 . 0 0 "[ . 1 . 2]" 4
13 3 79 SER H 3 81 HIS H . . 5.000 4.246 4.042 4.371 . 0 0 "[ . 1 . 2]" 4
14 3 80 ASP H 3 82 LEU H . . 5.000 4.080 3.949 4.182 . 0 0 "[ . 1 . 2]" 4
15 3 81 HIS H 3 83 LYS H . . 5.000 4.187 4.077 4.320 . 0 0 "[ . 1 . 2]" 4
16 3 82 LEU H 3 84 THR H . . 5.000 3.984 3.894 4.092 . 0 0 "[ . 1 . 2]" 4
17 3 83 LYS H 3 85 HIS H . . 5.000 4.306 4.272 4.350 . 0 0 "[ . 1 . 2]" 4
18 3 84 THR H 3 86 THR H . . 5.000 3.861 3.795 4.000 . 0 0 "[ . 1 . 2]" 4
19 3 85 HIS H 3 87 ARG H . . 5.000 4.269 4.141 4.354 . 0 0 "[ . 1 . 2]" 4
20 3 86 THR H 3 88 THR H . . 5.000 4.075 3.790 4.184 . 0 0 "[ . 1 . 2]" 4
21 3 87 ARG H 3 89 HIS H . . 5.000 4.245 3.949 4.502 . 0 0 "[ . 1 . 2]" 4
22 3 88 THR H 3 90 THR H . . 5.000 3.830 3.665 4.014 . 0 0 "[ . 1 . 2]" 4
23 3 89 HIS H 3 91 GLY H . . 5.000 3.909 3.815 4.082 . 0 0 "[ . 1 . 2]" 4
24 3 79 SER HA 3 81 HIS H . . 5.000 4.259 4.161 4.406 . 0 0 "[ . 1 . 2]" 4
25 3 80 ASP HA 3 82 LEU H . . 5.000 4.542 4.414 4.647 . 0 0 "[ . 1 . 2]" 4
26 3 81 HIS HA 3 83 LYS H . . 5.000 4.740 4.592 4.862 . 0 0 "[ . 1 . 2]" 4
27 3 82 LEU HA 3 84 THR H . . 5.000 4.381 4.308 4.538 . 0 0 "[ . 1 . 2]" 4
28 3 83 LYS HA 3 85 HIS H . . 5.000 4.680 4.634 4.750 . 0 0 "[ . 1 . 2]" 4
29 3 84 THR HA 3 86 THR H . . 5.000 4.225 4.136 4.383 . 0 0 "[ . 1 . 2]" 4
30 3 85 HIS HA 3 87 ARG H . . 5.000 4.073 3.985 4.154 . 0 0 "[ . 1 . 2]" 4
31 3 86 THR HA 3 88 THR H . . 5.000 3.976 3.874 4.075 . 0 0 "[ . 1 . 2]" 4
32 3 87 ARG HA 3 89 HIS H . . 5.000 3.944 3.699 4.129 . 0 0 "[ . 1 . 2]" 4
33 3 88 THR HA 3 90 THR H . . 5.000 4.340 3.979 4.563 . 0 0 "[ . 1 . 2]" 4
34 3 89 HIS HA 3 91 GLY H . . 5.000 3.986 3.814 4.129 . 0 0 "[ . 1 . 2]" 4
35 3 79 SER HA 3 82 LEU H . . 5.000 3.219 3.016 3.441 . 0 0 "[ . 1 . 2]" 4
36 3 80 ASP HA 3 83 LYS H . . 5.000 3.660 3.512 3.828 . 0 0 "[ . 1 . 2]" 4
37 3 81 HIS HA 3 84 THR H . . 5.000 3.427 3.259 3.573 . 0 0 "[ . 1 . 2]" 4
38 3 82 LEU HA 3 85 HIS H . . 5.000 3.404 3.321 3.483 . 0 0 "[ . 1 . 2]" 4
39 3 83 LYS HA 3 86 THR H . . 5.000 3.331 3.202 3.466 . 0 0 "[ . 1 . 2]" 4
40 3 84 THR HA 3 87 ARG H . . 5.000 3.614 3.399 3.714 . 0 0 "[ . 1 . 2]" 4
41 3 85 HIS HA 3 88 THR H . . 5.000 3.333 3.050 3.517 . 0 0 "[ . 1 . 2]" 4
42 3 86 THR HA 3 89 HIS H . . 5.000 3.494 3.285 3.708 . 0 0 "[ . 1 . 2]" 4
43 3 87 ARG HA 3 90 THR H . . 5.000 2.856 2.709 2.978 . 0 0 "[ . 1 . 2]" 4
44 3 88 THR HA 3 91 GLY H . . 5.000 3.813 3.507 4.085 . 0 0 "[ . 1 . 2]" 4
45 3 79 SER HA 3 83 LYS H . . 5.000 3.675 3.576 3.751 . 0 0 "[ . 1 . 2]" 4
46 3 80 ASP HA 3 84 THR H . . 5.000 3.949 3.870 4.040 . 0 0 "[ . 1 . 2]" 4
47 3 81 HIS HA 3 85 HIS H . . 5.000 3.765 3.669 3.845 . 0 0 "[ . 1 . 2]" 4
48 3 82 LEU HA 3 86 THR H . . 5.000 3.988 3.851 4.087 . 0 0 "[ . 1 . 2]" 4
49 3 79 SER HA 3 82 LEU HB2 . . 3.300 3.347 2.870 3.616 0.316 1 0 "[ . 1 . 2]" 4
50 3 79 SER HA 3 82 LEU HB3 . . 3.300 2.409 2.251 2.506 . 0 0 "[ . 1 . 2]" 4
51 3 80 ASP HA 3 83 LYS QB . . 3.300 2.780 2.584 2.951 . 0 0 "[ . 1 . 2]" 4
52 3 81 HIS HA 3 84 THR HB . . 3.300 2.310 2.193 2.473 . 0 0 "[ . 1 . 2]" 4
53 3 81 HIS HA 3 84 THR MG . . 3.300 3.399 3.373 3.430 0.130 7 0 "[ . 1 . 2]" 4
54 3 82 LEU HA 3 85 HIS QB . . 3.300 2.430 2.340 2.498 . 0 0 "[ . 1 . 2]" 4
55 3 83 LYS HA 3 86 THR HB . . 3.300 2.522 2.375 2.656 . 0 0 "[ . 1 . 2]" 4
56 3 83 LYS HA 3 86 THR MG . . 3.300 3.404 3.378 3.420 0.120 16 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 13
_Distance_constraint_stats_list.Viol_count 65
_Distance_constraint_stats_list.Viol_total 241.699
_Distance_constraint_stats_list.Viol_max 0.476
_Distance_constraint_stats_list.Viol_rms 0.0977
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0465
_Distance_constraint_stats_list.Viol_average_violations_only 0.1859
_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 2.054 0.184 18 0 "[ . 1 . 2]"
3 8 MET 3.689 0.476 3 0 "[ . 1 . 2]"
3 9 CYS 4.995 0.325 10 0 "[ . 1 . 2]"
3 10 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
3 16 LYS 5.036 0.476 3 0 "[ . 1 . 2]"
3 17 ARG 6.395 0.429 5 0 "[ . 1 . 2]"
3 18 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
3 19 PHE 2.001 0.184 18 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 2.415 2.304 2.595 . 0 0 "[ . 1 . 2]" 5
2 3 8 MET HA 3 9 CYS H . . 2.700 2.318 2.170 2.372 . 0 0 "[ . 1 . 2]" 5
3 3 9 CYS HA 3 10 ALA H . . 2.700 2.212 2.143 2.346 . 0 0 "[ . 1 . 2]" 5
4 3 16 LYS HA 3 17 ARG H . . 2.700 2.569 2.163 3.129 0.429 5 0 "[ . 1 . 2]" 5
5 3 17 ARG HA 3 18 TYR H . . 2.700 2.255 2.111 2.315 . 0 0 "[ . 1 . 2]" 5
6 3 18 TYR HA 3 19 PHE H . . 2.700 2.474 2.391 2.516 . 0 0 "[ . 1 . 2]" 5
7 3 8 MET HA 3 17 ARG HA . . 2.700 1.990 1.897 2.145 . 0 0 "[ . 1 . 2]" 5
8 3 8 MET HA 3 18 TYR H . . 3.300 3.072 2.948 3.219 . 0 0 "[ . 1 . 2]" 5
9 3 9 CYS H 3 17 ARG HA . . 3.300 3.550 3.437 3.625 0.325 10 0 "[ . 1 . 2]" 5
10 3 7 PHE H 3 19 PHE HA . . 3.300 3.400 3.292 3.484 0.184 18 0 "[ . 1 . 2]" 5
11 3 8 MET HA 3 16 LYS H . . 5.000 5.183 4.968 5.476 0.476 3 0 "[ . 1 . 2]" 5
12 3 7 PHE H 3 17 ARG HA . . 5.000 4.758 4.525 5.034 0.034 18 0 "[ . 1 . 2]" 5
13 3 7 PHE H 3 18 TYR H . . 3.500 2.997 2.767 3.250 . 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 13
_Distance_constraint_stats_list.Viol_count 81
_Distance_constraint_stats_list.Viol_total 188.468
_Distance_constraint_stats_list.Viol_max 0.258
_Distance_constraint_stats_list.Viol_rms 0.0667
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0362
_Distance_constraint_stats_list.Viol_average_violations_only 0.1163
_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 3.401 0.258 3 0 "[ . 1 . 2]"
3 38 GLN 4.027 0.249 3 0 "[ . 1 . 2]"
3 39 CYS 1.996 0.194 17 0 "[ . 1 . 2]"
3 40 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
3 46 ARG 3.432 0.249 3 0 "[ . 1 . 2]"
3 47 ARG 2.196 0.194 17 0 "[ . 1 . 2]"
3 48 PHE 0.595 0.084 17 0 "[ . 1 . 2]"
3 49 SER 3.200 0.258 3 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 3 37 TYR HA 3 38 GLN H . . 2.700 2.435 2.200 2.573 . 0 0 "[ . 1 . 2]" 6
2 3 38 GLN HA 3 39 CYS H . . 2.700 2.268 2.214 2.313 . 0 0 "[ . 1 . 2]" 6
3 3 39 CYS HA 3 40 ASP H . . 2.700 2.241 2.171 2.322 . 0 0 "[ . 1 . 2]" 6
4 3 46 ARG HA 3 47 ARG H . . 2.700 2.301 2.180 2.497 . 0 0 "[ . 1 . 2]" 6
5 3 47 ARG HA 3 48 PHE H . . 2.700 2.211 2.135 2.252 . 0 0 "[ . 1 . 2]" 6
6 3 48 PHE HA 3 49 SER H . . 2.700 2.300 2.181 2.430 . 0 0 "[ . 1 . 2]" 6
7 3 38 GLN HA 3 47 ARG HA . . 2.700 2.005 1.896 2.050 . 0 0 "[ . 1 . 2]" 6
8 3 38 GLN HA 3 48 PHE H . . 3.300 3.309 3.056 3.384 0.084 17 0 "[ . 1 . 2]" 6
9 3 39 CYS H 3 47 ARG HA . . 3.300 3.399 3.293 3.494 0.194 17 0 "[ . 1 . 2]" 6
10 3 37 TYR H 3 49 SER HA . . 3.300 3.460 3.332 3.558 0.258 3 0 "[ . 1 . 2]" 6
11 3 38 GLN HA 3 46 ARG H . . 5.000 5.172 5.087 5.249 0.249 3 0 "[ . 1 . 2]" 6
12 3 37 TYR H 3 47 ARG HA . . 5.000 4.878 4.549 5.062 0.062 4 0 "[ . 1 . 2]" 6
13 3 37 TYR H 3 48 PHE H . . 3.500 3.121 2.757 3.380 . 0 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 13
_Distance_constraint_stats_list.Viol_count 80
_Distance_constraint_stats_list.Viol_total 182.957
_Distance_constraint_stats_list.Viol_max 0.261
_Distance_constraint_stats_list.Viol_rms 0.0638
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0352
_Distance_constraint_stats_list.Viol_average_violations_only 0.1143
_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 67 PHE 3.260 0.224 6 0 "[ . 1 . 2]"
3 68 GLN 3.662 0.261 5 0 "[ . 1 . 2]"
3 69 CYS 2.227 0.200 18 0 "[ . 1 . 2]"
3 70 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
3 74 ARG 3.113 0.261 5 0 "[ . 1 . 2]"
3 75 LYS 2.268 0.200 18 0 "[ . 1 . 2]"
3 76 PHE 0.588 0.111 19 0 "[ . 1 . 2]"
3 77 SER 3.179 0.224 6 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 2.307 2.221 2.488 . 0 0 "[ . 1 . 2]" 7
2 3 68 GLN HA 3 69 CYS H . . 2.700 2.177 2.120 2.200 . 0 0 "[ . 1 . 2]" 7
3 3 69 CYS HA 3 70 LYS H . . 2.700 2.206 2.162 2.272 . 0 0 "[ . 1 . 2]" 7
4 3 74 ARG HA 3 75 LYS H . . 2.700 2.307 2.169 2.538 . 0 0 "[ . 1 . 2]" 7
5 3 75 LYS HA 3 76 PHE H . . 2.700 2.161 2.131 2.227 . 0 0 "[ . 1 . 2]" 7
6 3 76 PHE HA 3 77 SER H . . 2.700 2.367 2.322 2.438 . 0 0 "[ . 1 . 2]" 7
7 3 68 GLN HA 3 75 LYS HA . . 2.700 2.113 1.967 2.239 . 0 0 "[ . 1 . 2]" 7
8 3 68 GLN HA 3 76 PHE H . . 3.300 3.284 3.051 3.411 0.111 19 0 "[ . 1 . 2]" 7
9 3 69 CYS H 3 75 LYS HA . . 3.300 3.402 3.115 3.500 0.200 18 0 "[ . 1 . 2]" 7
10 3 67 PHE H 3 77 SER HA . . 3.300 3.459 3.395 3.524 0.224 6 0 "[ . 1 . 2]" 7
11 3 68 GLN HA 3 74 ARG H . . 5.000 5.156 5.109 5.261 0.261 5 0 "[ . 1 . 2]" 7
12 3 67 PHE H 3 75 LYS HA . . 5.000 4.934 4.844 5.014 0.014 14 0 "[ . 1 . 2]" 7
13 3 67 PHE H 3 76 PHE H . . 3.500 3.399 3.268 3.522 0.022 5 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 405
_Distance_constraint_stats_list.Viol_count 1995
_Distance_constraint_stats_list.Viol_total 14482.010
_Distance_constraint_stats_list.Viol_max 2.325
_Distance_constraint_stats_list.Viol_rms 0.3056
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0894
_Distance_constraint_stats_list.Viol_average_violations_only 0.3630
_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 44.894 1.807 6 10 "[** *.+ ** - * **]"
3 8 MET 14.902 2.325 17 5 "[ * *1 - . +* 2]"
3 9 CYS 1.427 0.145 7 0 "[ . 1 . 2]"
3 11 TYR 7.699 0.232 10 0 "[ . 1 . 2]"
3 14 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
3 16 LYS 4.587 0.387 10 0 "[ . 1 . 2]"
3 17 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
3 18 TYR 64.591 2.325 17 5 "[ * *1 * . +* 2]"
3 19 PHE 0.639 0.084 17 0 "[ . 1 . 2]"
3 20 LYS 33.964 1.807 6 10 "[** *.+ ** * * -*]"
3 21 LEU 4.364 0.643 1 3 "[+ *. 1 - . 2]"
3 22 SER 6.324 0.292 10 0 "[ . 1 . 2]"
3 23 HIS 36.354 2.018 5 5 "[ + *1 * . ** 2]"
3 24 LEU 35.327 1.188 13 13 "[** *** ** + * -***]"
3 25 GLN 1.332 0.111 10 0 "[ . 1 . 2]"
3 26 MET 0.014 0.014 5 0 "[ . 1 . 2]"
3 27 HIS 10.452 0.257 18 0 "[ . 1 . 2]"
3 28 SER 0.216 0.174 5 0 "[ . 1 . 2]"
3 29 ARG 0.710 0.156 17 0 "[ . 1 . 2]"
3 30 LYS 0.508 0.072 4 0 "[ . 1 . 2]"
3 31 HIS 4.863 0.193 16 0 "[ . 1 . 2]"
3 32 THR 0.696 0.156 17 0 "[ . 1 . 2]"
3 34 GLU 3.111 0.232 10 0 "[ . 1 . 2]"
3 37 TYR 55.725 1.814 10 9 "[* * . -+ ***** 2]"
3 38 GLN 3.032 0.158 4 0 "[ . 1 . 2]"
3 39 CYS 0.264 0.120 8 0 "[ . 1 . 2]"
3 41 PHE 14.955 1.540 8 2 "[ .- + 1 . 2]"
3 44 CYS 9.593 1.540 8 2 "[ .- + 1 . 2]"
3 46 ARG 0.432 0.432 8 0 "[ . 1 . 2]"
3 47 ARG 2.518 0.158 4 0 "[ . 1 . 2]"
3 48 PHE 27.398 2.082 11 2 "[ . - 1+ . 2]"
3 50 ARG 25.484 1.814 10 9 "[* - . *+ ***** 2]"
3 51 SER 21.475 1.277 10 9 "[* * . -+ ***** 2]"
3 52 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
3 53 GLN 7.454 1.381 8 2 "[ . + 1- . 2]"
3 54 LEU 25.063 2.082 11 6 "[- . * *+* * 2]"
3 55 LYS 1.528 0.139 13 0 "[ . 1 . 2]"
3 56 ARG 0.029 0.029 6 0 "[ . 1 . 2]"
3 57 HIS 8.121 1.506 11 2 "[ . - 1+ . 2]"
3 58 GLN 2.558 0.257 6 0 "[ . 1 . 2]"
3 59 ARG 2.039 0.253 8 0 "[ . 1 . 2]"
3 61 HIS 5.689 1.034 6 2 "[ .+ * 1 . 2]"
3 62 THR 2.588 0.253 8 0 "[ . 1 . 2]"
3 65 LYS 0.697 0.093 5 0 "[ . 1 . 2]"
3 67 PHE 181.139 2.069 15 19 "[*******-******+*** *]"
3 68 GLN 0.164 0.083 18 0 "[ . 1 . 2]"
3 69 CYS 3.792 0.254 19 0 "[ . 1 . 2]"
3 71 THR 1.217 0.097 6 0 "[ . 1 . 2]"
3 72 CYS 0.706 0.147 5 0 "[ . 1 . 2]"
3 73 GLN 0.086 0.050 2 0 "[ . 1 . 2]"
3 74 ARG 3.672 0.254 19 0 "[ . 1 . 2]"
3 75 LYS 0.164 0.083 18 0 "[ . 1 . 2]"
3 76 PHE 4.519 0.117 17 0 "[ . 1 . 2]"
3 77 SER 60.619 2.069 15 19 "[*-************+*** *]"
3 78 ARG 52.806 1.518 2 19 "[*+**************-* *]"
3 79 SER 48.825 1.093 15 19 "[*******-******+*** *]"
3 80 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
3 81 HIS 0.161 0.047 5 0 "[ . 1 . 2]"
3 82 LEU 22.392 0.858 7 19 "[******+*******-*** *]"
3 83 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
3 84 THR 0.264 0.054 8 0 "[ . 1 . 2]"
3 85 HIS 2.396 0.166 16 0 "[ . 1 . 2]"
3 86 THR 0.469 0.053 15 0 "[ . 1 . 2]"
3 87 ARG 4.293 0.221 14 0 "[ . 1 . 2]"
3 88 THR 1.600 0.166 16 0 "[ . 1 . 2]"
3 89 HIS 1.274 0.097 6 0 "[ . 1 . 2]"
3 90 THR 4.029 0.221 14 0 "[ . 1 . 2]"
3 92 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
3 93 LYS 0.981 0.093 8 0 "[ . 1 . 2]"
3 95 PHE 263.899 1.898 18 20 [****************-+**]
3 96 SER 0.311 0.076 7 0 "[ . 1 . 2]"
3 97 CYS 4.972 0.224 15 0 "[ . 1 . 2]"
3 98 ARG 0.828 0.128 9 0 "[ . 1 . 2]"
3 99 TRP 3.891 0.224 15 0 "[ . 1 . 2]"
3 102 CYS 0.026 0.019 6 0 "[ . 1 . 2]"
3 104 LYS 0.385 0.063 19 0 "[ . 1 . 2]"
3 105 LYS 0.295 0.076 7 0 "[ . 1 . 2]"
3 106 PHE 61.608 1.746 17 20 [**********-*****+***]
3 107 ALA 64.752 1.898 18 20 [****************-+**]
3 108 ARG 74.446 1.590 17 20 [*************-**+***]
3 109 SER 43.213 1.227 14 20 [*************+**-***]
3 110 ASP 1.834 0.128 17 0 "[ . 1 . 2]"
3 111 GLU 1.370 0.083 1 0 "[ . 1 . 2]"
3 112 LEU 23.083 1.239 3 20 [**+****************-]
3 113 VAL 1.834 0.128 17 0 "[ . 1 . 2]"
3 114 ARG 0.092 0.054 4 0 "[ . 1 . 2]"
3 115 HIS 4.604 0.250 12 0 "[ . 1 . 2]"
3 116 HIS 2.871 0.128 9 0 "[ . 1 . 2]"
3 117 ASN 0.092 0.054 4 0 "[ . 1 . 2]"
3 118 MET 0.000 0.000 . 0 "[ . 1 . 2]"
3 119 HIS 4.612 0.250 12 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 4.798 4.647 4.889 . 0 0 "[ . 1 . 2]" 8
2 3 7 PHE CA 3 18 TYR CB . . 5.000 4.789 4.663 4.900 . 0 0 "[ . 1 . 2]" 8
3 3 7 PHE CB 3 18 TYR CA . . 5.000 4.478 4.153 4.635 . 0 0 "[ . 1 . 2]" 8
4 3 7 PHE CB 3 18 TYR CB . . 4.000 4.058 3.811 4.147 0.147 10 0 "[ . 1 . 2]" 8
5 3 7 PHE CB 3 24 LEU CB . . 5.000 4.533 4.194 4.856 . 0 0 "[ . 1 . 2]" 8
6 3 7 PHE CB 3 24 LEU CD1 . . 5.000 4.508 4.229 4.889 . 0 0 "[ . 1 . 2]" 8
7 3 7 PHE CD1 3 21 LEU CA . . 5.000 4.204 4.050 4.492 . 0 0 "[ . 1 . 2]" 8
8 3 7 PHE CD1 3 21 LEU CB . . 5.000 4.566 4.282 4.882 . 0 0 "[ . 1 . 2]" 8
9 3 7 PHE CD1 3 24 LEU CD1 . . 5.000 5.512 4.948 6.188 1.188 13 10 "[** *.* *- + * **]" 8
10 3 7 PHE CE1 3 21 LEU CA . . 4.000 3.952 3.622 4.076 0.076 3 0 "[ . 1 . 2]" 8
11 3 7 PHE CE1 3 21 LEU CB . . 4.000 3.878 3.677 4.084 0.084 15 0 "[ . 1 . 2]" 8
12 3 7 PHE CE1 3 21 LEU CD1 . . 5.000 4.512 3.552 5.643 0.643 1 3 "[+ *. 1 - . 2]" 8
13 3 7 PHE CE2 3 20 LYS CA . . 5.000 5.394 3.891 6.750 1.750 6 10 "[** *.+ ** * * -*]" 8
14 3 7 PHE CE2 3 21 LEU CA . . 4.000 3.942 3.439 4.150 0.150 10 0 "[ . 1 . 2]" 8
15 3 7 PHE CE2 3 21 LEU CB . . 4.000 3.880 3.607 4.083 0.083 14 0 "[ . 1 . 2]" 8
16 3 7 PHE CD2 3 20 LYS CA . . 5.000 5.398 3.924 6.807 1.807 6 10 "[** *.+ ** * * -*]" 8
17 3 7 PHE CD2 3 21 LEU CA . . 5.000 4.197 3.873 4.538 . 0 0 "[ . 1 . 2]" 8
18 3 7 PHE CD2 3 21 LEU CB . . 5.000 4.573 4.218 4.793 . 0 0 "[ . 1 . 2]" 8
19 3 8 MET CA 3 17 ARG CA . . 5.000 4.021 3.851 4.141 . 0 0 "[ . 1 . 2]" 8
20 3 8 MET CA 3 18 TYR CD2 . . 5.000 5.328 4.449 7.325 2.325 17 5 "[ * *1 - . +* 2]" 8
21 3 8 MET CB 3 16 LYS CA . . 5.000 5.215 4.830 5.387 0.387 10 0 "[ . 1 . 2]" 8
22 3 8 MET CB 3 17 ARG CA . . 5.000 4.536 4.380 4.819 . 0 0 "[ . 1 . 2]" 8
23 3 9 CYS CA 3 24 LEU CD2 . . 5.000 4.092 3.717 4.500 . 0 0 "[ . 1 . 2]" 8
24 3 9 CYS CA 3 27 HIS CD2 . . 5.000 4.922 4.704 5.145 0.145 7 0 "[ . 1 . 2]" 8
25 3 9 CYS CB 3 24 LEU CD2 . . 5.000 4.307 3.862 4.557 . 0 0 "[ . 1 . 2]" 8
26 3 9 CYS CB 3 27 HIS CD2 . . 4.000 3.935 3.711 4.082 0.082 5 0 "[ . 1 . 2]" 8
27 3 9 CYS CB 3 27 HIS CE1 . . 5.000 5.032 4.809 5.094 0.094 3 0 "[ . 1 . 2]" 8
28 3 9 CYS CB 3 31 HIS CD2 . . 5.000 4.756 4.663 4.913 . 0 0 "[ . 1 . 2]" 8
29 3 11 TYR CA 3 31 HIS CD2 . . 5.000 4.637 4.552 4.785 . 0 0 "[ . 1 . 2]" 8
30 3 11 TYR CA 3 31 HIS CE1 . . 5.000 5.145 5.051 5.193 0.193 16 0 "[ . 1 . 2]" 8
31 3 11 TYR CB 3 14 CYS CB . . 5.000 4.232 3.824 4.733 . 0 0 "[ . 1 . 2]" 8
32 3 11 TYR CB 3 31 HIS CB . . 5.000 3.890 3.637 4.181 . 0 0 "[ . 1 . 2]" 8
33 3 11 TYR CB 3 31 HIS CD2 . . 4.000 3.261 3.187 3.359 . 0 0 "[ . 1 . 2]" 8
34 3 11 TYR CB 3 31 HIS CE1 . . 4.000 3.692 3.587 3.764 . 0 0 "[ . 1 . 2]" 8
35 3 11 TYR CD1 3 31 HIS CA . . 5.000 4.612 4.378 4.884 . 0 0 "[ . 1 . 2]" 8
36 3 11 TYR CD1 3 31 HIS CB . . 4.000 3.712 3.415 4.030 0.030 5 0 "[ . 1 . 2]" 8
37 3 11 TYR CD1 3 31 HIS CD2 . . 5.000 4.542 4.220 4.796 . 0 0 "[ . 1 . 2]" 8
38 3 11 TYR CD1 3 31 HIS CE1 . . 5.000 4.475 4.109 4.710 . 0 0 "[ . 1 . 2]" 8
39 3 11 TYR CD1 3 34 GLU CB . . 5.000 4.765 4.290 5.031 0.031 8 0 "[ . 1 . 2]" 8
40 3 11 TYR CE1 3 31 HIS CB . . 5.000 4.399 3.977 4.787 . 0 0 "[ . 1 . 2]" 8
41 3 11 TYR CE1 3 34 GLU CA . . 5.000 4.610 4.272 5.110 0.110 12 0 "[ . 1 . 2]" 8
42 3 11 TYR CE1 3 34 GLU CB . . 4.000 3.910 3.456 4.080 0.080 8 0 "[ . 1 . 2]" 8
43 3 11 TYR CE2 3 31 HIS CB . . 5.000 5.084 5.005 5.173 0.173 5 0 "[ . 1 . 2]" 8
44 3 11 TYR CE2 3 31 HIS CE1 . . 5.000 3.778 3.499 4.058 . 0 0 "[ . 1 . 2]" 8
45 3 11 TYR CE2 3 34 GLU CB . . 5.000 4.341 4.208 4.487 . 0 0 "[ . 1 . 2]" 8
46 3 11 TYR CD2 3 14 CYS CB . . 5.000 4.308 3.878 4.892 . 0 0 "[ . 1 . 2]" 8
47 3 11 TYR CD2 3 31 HIS CB . . 5.000 4.511 4.350 4.685 . 0 0 "[ . 1 . 2]" 8
48 3 11 TYR CD2 3 31 HIS CD2 . . 5.000 4.125 4.000 4.222 . 0 0 "[ . 1 . 2]" 8
49 3 11 TYR CD2 3 31 HIS CE1 . . 4.000 3.071 2.951 3.243 . 0 0 "[ . 1 . 2]" 8
50 3 11 TYR CD2 3 34 GLU CB . . 5.000 5.128 5.033 5.232 0.232 10 0 "[ . 1 . 2]" 8
51 3 14 CYS CB 3 31 HIS CE1 . . 5.000 3.674 3.476 4.089 . 0 0 "[ . 1 . 2]" 8
52 3 18 TYR CA 3 23 HIS CD2 . . 5.000 4.464 4.234 4.682 . 0 0 "[ . 1 . 2]" 8
53 3 18 TYR CA 3 24 LEU CB . . 5.000 5.053 4.981 5.101 0.101 14 0 "[ . 1 . 2]" 8
54 3 18 TYR CB 3 23 HIS CD2 . . 4.000 3.788 3.657 3.935 . 0 0 "[ . 1 . 2]" 8
55 3 18 TYR CB 3 24 LEU CA . . 5.000 4.305 4.209 4.372 . 0 0 "[ . 1 . 2]" 8
56 3 18 TYR CB 3 24 LEU CB . . 4.000 3.553 3.516 3.588 . 0 0 "[ . 1 . 2]" 8
57 3 18 TYR CB 3 24 LEU CD2 . . 5.000 4.255 4.153 4.376 . 0 0 "[ . 1 . 2]" 8
58 3 18 TYR CD1 3 23 HIS CD2 . . 4.000 3.983 3.413 5.483 1.483 5 5 "[ + *1 * . -* 2]" 8
59 3 18 TYR CD1 3 23 HIS CE1 . . 5.000 4.771 4.170 6.507 1.507 5 5 "[ + *1 * . -* 2]" 8
60 3 18 TYR CD1 3 24 LEU CA . . 4.000 4.098 3.844 4.599 0.599 5 5 "[ + *1 * . -* 2]" 8
61 3 18 TYR CD1 3 24 LEU CB . . 4.000 4.128 4.097 4.193 0.193 5 0 "[ . 1 . 2]" 8
62 3 18 TYR CD1 3 24 LEU CD2 . . 5.000 4.007 3.122 4.383 . 0 0 "[ . 1 . 2]" 8
63 3 18 TYR CD1 3 27 HIS CB . . 5.000 4.518 4.287 4.920 . 0 0 "[ . 1 . 2]" 8
64 3 18 TYR CE1 3 23 HIS CD2 . . 5.000 4.970 4.424 6.233 1.233 9 5 "[ - +1 * . ** 2]" 8
65 3 18 TYR CE1 3 23 HIS CE1 . . 5.000 5.506 4.957 7.018 2.018 5 5 "[ + *1 * . -* 2]" 8
66 3 18 TYR CE1 3 24 LEU CA . . 5.000 4.717 4.526 5.104 0.104 5 0 "[ . 1 . 2]" 8
67 3 18 TYR CE1 3 24 LEU CB . . 5.000 5.038 5.001 5.080 0.080 7 0 "[ . 1 . 2]" 8
68 3 18 TYR CE1 3 24 LEU CD2 . . 5.000 4.368 3.487 4.772 . 0 0 "[ . 1 . 2]" 8
69 3 18 TYR CE1 3 27 HIS CB . . 4.000 3.810 3.576 4.217 0.217 17 0 "[ . 1 . 2]" 8
70 3 18 TYR CE2 3 24 LEU CA . . 5.000 4.938 4.553 5.089 0.089 16 0 "[ . 1 . 2]" 8
71 3 18 TYR CE2 3 24 LEU CB . . 5.000 5.012 4.901 5.063 0.063 5 0 "[ . 1 . 2]" 8
72 3 18 TYR CE2 3 24 LEU CD2 . . 4.000 3.804 3.476 4.747 0.747 5 5 "[ + *1 - . ** 2]" 8
73 3 18 TYR CE2 3 27 HIS CB . . 4.000 4.058 3.604 4.213 0.213 19 0 "[ . 1 . 2]" 8
74 3 18 TYR CE2 3 27 HIS CD2 . . 4.000 3.460 3.003 4.257 0.257 18 0 "[ . 1 . 2]" 8
75 3 18 TYR CE2 3 27 HIS CE1 . . 5.000 4.553 4.062 5.195 0.195 13 0 "[ . 1 . 2]" 8
76 3 18 TYR CD2 3 24 LEU CA . . 5.000 4.386 3.884 4.577 . 0 0 "[ . 1 . 2]" 8
77 3 18 TYR CD2 3 24 LEU CB . . 5.000 4.126 4.060 4.178 . 0 0 "[ . 1 . 2]" 8
78 3 18 TYR CD2 3 24 LEU CD2 . . 3.300 3.421 3.068 4.321 1.021 5 5 "[ + *1 - . ** 2]" 8
79 3 18 TYR CD2 3 27 HIS CB . . 5.000 4.760 4.341 4.931 . 0 0 "[ . 1 . 2]" 8
80 3 18 TYR CD2 3 27 HIS CD2 . . 5.000 4.404 3.917 5.035 0.035 18 0 "[ . 1 . 2]" 8
81 3 19 PHE CA 3 23 HIS CD2 . . 5.000 4.542 4.505 4.573 . 0 0 "[ . 1 . 2]" 8
82 3 19 PHE CA 3 23 HIS CE1 . . 5.000 4.615 4.388 4.793 . 0 0 "[ . 1 . 2]" 8
83 3 19 PHE CB 3 23 HIS CD2 . . 5.000 5.019 4.878 5.084 0.084 17 0 "[ . 1 . 2]" 8
84 3 19 PHE CB 3 23 HIS CE1 . . 5.000 4.407 4.033 4.660 . 0 0 "[ . 1 . 2]" 8
85 3 20 LYS CA 3 23 HIS CB . . 5.000 4.505 4.427 4.594 . 0 0 "[ . 1 . 2]" 8
86 3 20 LYS CA 3 23 HIS CD2 . . 4.000 3.658 3.591 3.735 . 0 0 "[ . 1 . 2]" 8
87 3 20 LYS CA 3 23 HIS CE1 . . 5.000 4.806 4.585 5.026 0.026 19 0 "[ . 1 . 2]" 8
88 3 20 LYS CB 3 23 HIS CA . . 5.000 4.339 4.199 4.394 . 0 0 "[ . 1 . 2]" 8
89 3 20 LYS CB 3 23 HIS CB . . 3.300 3.556 3.502 3.613 0.313 2 0 "[ . 1 . 2]" 8
90 3 20 LYS CB 3 23 HIS CD2 . . 4.000 3.513 3.331 3.609 . 0 0 "[ . 1 . 2]" 8
91 3 20 LYS CB 3 23 HIS CE1 . . 5.000 4.370 4.148 4.580 . 0 0 "[ . 1 . 2]" 8
92 3 21 LEU CA 3 24 LEU CB . . 5.000 4.515 4.336 4.637 . 0 0 "[ . 1 . 2]" 8
93 3 22 SER CA 3 24 LEU CA . . 5.000 5.250 5.227 5.292 0.292 10 0 "[ . 1 . 2]" 8
94 3 22 SER CA 3 25 GLN CA . . 5.000 4.644 4.616 4.677 . 0 0 "[ . 1 . 2]" 8
95 3 22 SER CA 3 25 GLN CB . . 4.000 3.887 3.859 3.924 . 0 0 "[ . 1 . 2]" 8
96 3 22 SER CB 3 25 GLN CB . . 5.000 5.067 5.022 5.111 0.111 10 0 "[ . 1 . 2]" 8
97 3 24 LEU CA 3 27 HIS CB . . 5.000 4.055 3.909 4.201 . 0 0 "[ . 1 . 2]" 8
98 3 24 LEU CD2 3 27 HIS CB . . 4.000 4.157 4.112 4.225 0.225 7 0 "[ . 1 . 2]" 8
99 3 24 LEU CD2 3 27 HIS CD2 . . 4.000 3.639 3.493 3.826 . 0 0 "[ . 1 . 2]" 8
100 3 26 MET CA 3 29 ARG CB . . 5.000 4.685 4.299 5.014 0.014 5 0 "[ . 1 . 2]" 8
101 3 27 HIS CD2 3 31 HIS CD2 . . 5.000 4.145 4.034 4.290 . 0 0 "[ . 1 . 2]" 8
102 3 27 HIS CE1 3 30 LYS CB . . 5.000 5.018 4.925 5.072 0.072 4 0 "[ . 1 . 2]" 8
103 3 27 HIS CE1 3 31 HIS CD2 . . 5.000 3.744 3.362 4.144 . 0 0 "[ . 1 . 2]" 8
104 3 27 HIS CE1 3 31 HIS CE1 . . 5.000 4.326 3.909 4.801 . 0 0 "[ . 1 . 2]" 8
105 3 28 SER CA 3 31 HIS CD2 . . 5.000 4.783 4.116 5.174 0.174 5 0 "[ . 1 . 2]" 8
106 3 29 ARG CA 3 32 THR CB . . 5.000 4.438 3.935 4.877 . 0 0 "[ . 1 . 2]" 8
107 3 29 ARG CA 3 32 THR CG2 . . 4.000 3.898 3.699 4.156 0.156 17 0 "[ . 1 . 2]" 8
108 3 29 ARG CB 3 32 THR CG2 . . 5.000 4.956 4.801 5.071 0.071 16 0 "[ . 1 . 2]" 8
109 3 31 HIS CA 3 34 GLU CB . . 5.000 3.970 3.756 4.316 . 0 0 "[ . 1 . 2]" 8
110 3 31 HIS CB 3 34 GLU CB . . 5.000 4.706 4.398 5.029 0.029 11 0 "[ . 1 . 2]" 8
111 3 37 TYR CA 3 54 LEU CD2 . . 5.000 4.600 4.113 4.744 . 0 0 "[ . 1 . 2]" 8
112 3 37 TYR CB 3 48 PHE CB . . 5.000 4.854 4.399 5.106 0.106 15 0 "[ . 1 . 2]" 8
113 3 37 TYR CB 3 54 LEU CB . . 5.000 4.301 3.746 4.585 . 0 0 "[ . 1 . 2]" 8
114 3 37 TYR CB 3 54 LEU CD1 . . 5.000 5.027 4.895 5.116 0.116 7 0 "[ . 1 . 2]" 8
115 3 37 TYR CB 3 54 LEU CD2 . . 3.300 3.429 3.359 3.528 0.228 18 0 "[ . 1 . 2]" 8
116 3 37 TYR CD1 3 54 LEU CD2 . . 5.000 4.478 3.493 5.198 0.198 2 0 "[ . 1 . 2]" 8
117 3 37 TYR CE2 3 50 ARG CA . . 5.000 5.231 3.868 6.741 1.741 10 9 "[* - . *+ ***** 2]" 8
118 3 37 TYR CE2 3 51 SER CA . . 4.000 4.053 3.467 4.930 0.930 10 7 "[* . -+ ** ** 2]" 8
119 3 37 TYR CE2 3 51 SER CB . . 4.000 4.111 3.518 4.726 0.726 10 5 "[* . + *- * 2]" 8
120 3 37 TYR CD2 3 50 ARG CA . . 5.000 5.281 4.007 6.814 1.814 10 9 "[* * . *+ **-** 2]" 8
121 3 37 TYR CD2 3 51 SER CA . . 4.000 4.400 3.514 5.277 1.277 10 9 "[* * . *+ **-** 2]" 8
122 3 37 TYR CD2 3 51 SER CB . . 5.000 4.859 4.073 5.479 0.479 1 0 "[ . 1 . 2]" 8
123 3 37 TYR CD2 3 54 LEU CB . . 5.000 5.197 4.758 5.657 0.657 15 4 "[- . * * + 2]" 8
124 3 37 TYR CD2 3 54 LEU CD2 . . 5.000 4.458 3.827 5.056 0.056 11 0 "[ . 1 . 2]" 8
125 3 38 GLN CA 3 47 ARG CA . . 4.000 4.097 3.846 4.158 0.158 4 0 "[ . 1 . 2]" 8
126 3 38 GLN CA 3 47 ARG CB . . 5.000 4.601 4.060 4.878 . 0 0 "[ . 1 . 2]" 8
127 3 38 GLN CA 3 54 LEU CD1 . . 5.000 4.895 4.810 5.042 0.042 6 0 "[ . 1 . 2]" 8
128 3 38 GLN CA 3 54 LEU CD2 . . 5.000 4.998 4.891 5.066 0.066 6 0 "[ . 1 . 2]" 8
129 3 38 GLN CB 3 47 ARG CA . . 5.000 4.737 4.431 4.913 . 0 0 "[ . 1 . 2]" 8
130 3 38 GLN CB 3 47 ARG CB . . 5.000 4.855 4.181 5.122 0.122 12 0 "[ . 1 . 2]" 8
131 3 39 CYS CA 3 54 LEU CD1 . . 5.000 3.726 3.473 4.269 . 0 0 "[ . 1 . 2]" 8
132 3 39 CYS CB 3 41 PHE CB . . 5.000 4.822 4.621 5.120 0.120 8 0 "[ . 1 . 2]" 8
133 3 39 CYS CB 3 44 CYS CB . . 5.000 3.902 3.509 4.517 . 0 0 "[ . 1 . 2]" 8
134 3 39 CYS CB 3 54 LEU CD1 . . 5.000 4.481 4.095 4.777 . 0 0 "[ . 1 . 2]" 8
135 3 39 CYS CB 3 57 HIS CD2 . . 5.000 3.986 3.642 5.013 0.013 1 0 "[ . 1 . 2]" 8
136 3 41 PHE CA 3 44 CYS CB . . 5.000 4.701 4.317 5.043 0.043 12 0 "[ . 1 . 2]" 8
137 3 41 PHE CB 3 44 CYS CA . . 5.000 4.763 4.316 5.001 0.001 5 0 "[ . 1 . 2]" 8
138 3 41 PHE CB 3 44 CYS CB . . 4.000 3.876 3.540 4.044 0.044 5 0 "[ . 1 . 2]" 8
139 3 41 PHE CB 3 61 HIS CD2 . . 5.000 3.858 3.366 5.063 0.063 8 0 "[ . 1 . 2]" 8
140 3 41 PHE CB 3 61 HIS CE1 . . 5.000 4.132 3.241 5.182 0.182 6 0 "[ . 1 . 2]" 8
141 3 41 PHE CD1 3 61 HIS CB . . 5.000 3.950 3.616 4.924 . 0 0 "[ . 1 . 2]" 8
142 3 41 PHE CD1 3 61 HIS CD2 . . 5.000 4.240 3.272 4.884 . 0 0 "[ . 1 . 2]" 8
143 3 41 PHE CD1 3 61 HIS CE1 . . 5.000 4.314 3.253 4.794 . 0 0 "[ . 1 . 2]" 8
144 3 41 PHE CE1 3 61 HIS CA . . 5.000 4.939 4.750 6.034 1.034 6 1 "[ .+ 1 . 2]" 8
145 3 41 PHE CE1 3 61 HIS CB . . 4.000 4.003 3.466 4.536 0.536 6 1 "[ .+ 1 . 2]" 8
146 3 41 PHE CE1 3 61 HIS CD2 . . 5.000 4.756 3.016 5.025 0.025 10 0 "[ . 1 . 2]" 8
147 3 41 PHE CE1 3 61 HIS CE1 . . 5.000 4.592 3.007 5.058 0.058 1 0 "[ . 1 . 2]" 8
148 3 41 PHE CE2 3 44 CYS CB . . 5.000 5.137 4.509 6.418 1.418 8 2 "[ .- + 1 . 2]" 8
149 3 41 PHE CE2 3 61 HIS CB . . 5.000 4.597 3.482 5.052 0.052 13 0 "[ . 1 . 2]" 8
150 3 41 PHE CE2 3 61 HIS CD2 . . 5.000 4.523 2.948 4.903 . 0 0 "[ . 1 . 2]" 8
151 3 41 PHE CE2 3 61 HIS CE1 . . 4.000 3.759 3.459 4.747 0.747 8 1 "[ . + 1 . 2]" 8
152 3 41 PHE CD2 3 44 CYS CA . . 5.000 4.694 4.265 6.470 1.470 8 2 "[ .- + 1 . 2]" 8
153 3 41 PHE CD2 3 44 CYS CB . . 4.000 4.069 3.624 5.540 1.540 8 2 "[ .- + 1 . 2]" 8
154 3 41 PHE CD2 3 61 HIS CD2 . . 5.000 3.993 3.280 4.650 . 0 0 "[ . 1 . 2]" 8
155 3 41 PHE CD2 3 61 HIS CE1 . . 4.000 3.420 3.118 4.601 0.601 6 1 "[ .+ 1 . 2]" 8
156 3 44 CYS CB 3 61 HIS CE1 . . 5.000 3.938 3.290 4.616 . 0 0 "[ . 1 . 2]" 8
157 3 46 ARG CB 3 48 PHE CE2 . . 5.000 3.974 3.572 5.432 0.432 8 0 "[ . 1 . 2]" 8
158 3 48 PHE CB 3 53 GLN CB . . 5.000 3.833 3.636 4.212 . 0 0 "[ . 1 . 2]" 8
159 3 48 PHE CB 3 54 LEU CA . . 5.000 3.997 3.772 4.203 . 0 0 "[ . 1 . 2]" 8
160 3 48 PHE CB 3 54 LEU CB . . 5.000 4.074 3.859 4.298 . 0 0 "[ . 1 . 2]" 8
161 3 48 PHE CD1 3 53 GLN CA . . 5.000 4.672 4.513 5.636 0.636 8 2 "[ . + 1- . 2]" 8
162 3 48 PHE CD1 3 53 GLN CB . . 4.000 4.095 3.889 5.381 1.381 8 2 "[ . + 1- . 2]" 8
163 3 48 PHE CD1 3 54 LEU CA . . 5.000 4.327 3.654 4.512 . 0 0 "[ . 1 . 2]" 8
164 3 48 PHE CE1 3 53 GLN CB . . 5.000 5.176 4.992 6.257 1.257 8 2 "[ . + 1- . 2]" 8
165 3 48 PHE CE1 3 54 LEU CA . . 5.000 4.959 4.371 5.095 0.095 1 0 "[ . 1 . 2]" 8
166 3 48 PHE CE1 3 57 HIS CB . . 5.000 3.626 3.357 3.835 . 0 0 "[ . 1 . 2]" 8
167 3 48 PHE CE1 3 57 HIS CD2 . . 5.000 4.433 3.316 4.897 . 0 0 "[ . 1 . 2]" 8
168 3 48 PHE CE2 3 54 LEU CA . . 5.000 4.537 4.300 5.103 0.103 11 0 "[ . 1 . 2]" 8
169 3 48 PHE CE2 3 54 LEU CB . . 5.000 5.068 4.754 6.104 1.104 11 2 "[ . - 1+ . 2]" 8
170 3 48 PHE CE2 3 54 LEU CD1 . . 5.000 4.429 3.830 6.257 1.257 11 2 "[ . - 1+ . 2]" 8
171 3 48 PHE CE2 3 57 HIS CB . . 4.000 3.666 3.406 3.987 . 0 0 "[ . 1 . 2]" 8
172 3 48 PHE CE2 3 57 HIS CD2 . . 3.300 3.457 3.084 4.806 1.506 11 2 "[ . - 1+ . 2]" 8
173 3 48 PHE CE2 3 57 HIS CE1 . . 5.000 4.505 3.906 5.508 0.508 8 1 "[ . + 1 . 2]" 8
174 3 48 PHE CD2 3 54 LEU CA . . 4.000 3.820 3.634 4.560 0.560 11 1 "[ . 1+ . 2]" 8
175 3 48 PHE CD2 3 54 LEU CB . . 4.000 4.132 3.858 5.439 1.439 11 2 "[ . - 1+ . 2]" 8
176 3 48 PHE CD2 3 54 LEU CD1 . . 4.000 4.032 3.486 6.082 2.082 11 2 "[ . - 1+ . 2]" 8
177 3 48 PHE CD2 3 57 HIS CB . . 5.000 4.307 4.061 4.642 . 0 0 "[ . 1 . 2]" 8
178 3 48 PHE CD2 3 57 HIS CD2 . . 5.000 4.476 3.840 5.587 0.587 11 1 "[ . 1+ . 2]" 8
179 3 50 ARG CA 3 53 GLN CB . . 5.000 4.482 4.195 4.722 . 0 0 "[ . 1 . 2]" 8
180 3 50 ARG CB 3 53 GLN CB . . 5.000 4.268 3.934 4.605 . 0 0 "[ . 1 . 2]" 8
181 3 52 ASP CA 3 55 LYS CB . . 5.000 4.162 4.038 4.369 . 0 0 "[ . 1 . 2]" 8
182 3 53 GLN CA 3 56 ARG CB . . 5.000 4.373 4.060 4.679 . 0 0 "[ . 1 . 2]" 8
183 3 54 LEU CA 3 57 HIS CA . . 5.000 4.867 4.816 4.955 . 0 0 "[ . 1 . 2]" 8
184 3 54 LEU CA 3 57 HIS CB . . 4.000 4.123 4.042 4.195 0.195 17 0 "[ . 1 . 2]" 8
185 3 54 LEU CD1 3 57 HIS CD2 . . 5.000 4.505 3.575 5.018 0.018 1 0 "[ . 1 . 2]" 8
186 3 55 LYS CA 3 58 GLN CA . . 5.000 5.076 4.999 5.139 0.139 13 0 "[ . 1 . 2]" 8
187 3 55 LYS CA 3 58 GLN CB . . 5.000 4.325 4.219 4.423 . 0 0 "[ . 1 . 2]" 8
188 3 56 ARG CA 3 59 ARG CB . . 5.000 4.773 4.142 5.029 0.029 6 0 "[ . 1 . 2]" 8
189 3 57 HIS CD2 3 61 HIS CD2 . . 5.000 4.350 3.972 5.078 0.078 15 0 "[ . 1 . 2]" 8
190 3 57 HIS CE1 3 61 HIS CD2 . . 5.000 4.060 3.510 4.692 . 0 0 "[ . 1 . 2]" 8
191 3 58 GLN CA 3 61 HIS CD2 . . 5.000 4.858 4.197 5.257 0.257 6 0 "[ . 1 . 2]" 8
192 3 58 GLN CA 3 62 THR CG2 . . 5.000 4.937 4.417 5.102 0.102 4 0 "[ . 1 . 2]" 8
193 3 58 GLN CB 3 62 THR CG2 . . 5.000 4.728 4.089 5.068 0.068 7 0 "[ . 1 . 2]" 8
194 3 59 ARG CA 3 62 THR CA . . 5.000 4.956 4.463 5.107 0.107 7 0 "[ . 1 . 2]" 8
195 3 59 ARG CA 3 62 THR CB . . 5.000 4.556 4.086 5.253 0.253 8 0 "[ . 1 . 2]" 8
196 3 59 ARG CA 3 62 THR CG2 . . 5.000 4.875 3.611 5.146 0.146 10 0 "[ . 1 . 2]" 8
197 3 65 LYS CA 3 75 LYS CB . . 5.000 4.747 4.608 4.928 . 0 0 "[ . 1 . 2]" 8
198 3 65 LYS CA 3 76 PHE CA . . 5.000 4.665 4.482 4.821 . 0 0 "[ . 1 . 2]" 8
199 3 65 LYS CA 3 77 SER CA . . 5.000 4.120 3.920 4.359 . 0 0 "[ . 1 . 2]" 8
200 3 65 LYS CB 3 75 LYS CA . . 5.000 4.369 4.267 4.523 . 0 0 "[ . 1 . 2]" 8
201 3 65 LYS CB 3 75 LYS CB . . 4.000 3.689 3.520 3.883 . 0 0 "[ . 1 . 2]" 8
202 3 65 LYS CB 3 76 PHE CA . . 4.000 4.021 3.774 4.093 0.093 5 0 "[ . 1 . 2]" 8
203 3 65 LYS CB 3 77 SER CA . . 5.000 4.531 4.273 4.902 . 0 0 "[ . 1 . 2]" 8
204 3 67 PHE CA 3 82 LEU CD1 . . 4.000 3.828 3.705 4.055 0.055 15 0 "[ . 1 . 2]" 8
205 3 67 PHE CB 3 76 PHE CA . . 5.000 4.507 4.304 4.847 . 0 0 "[ . 1 . 2]" 8
206 3 67 PHE CB 3 76 PHE CB . . 5.000 4.225 3.968 4.733 . 0 0 "[ . 1 . 2]" 8
207 3 67 PHE CB 3 79 SER CA . . 5.000 4.964 4.732 5.060 0.060 17 0 "[ . 1 . 2]" 8
208 3 67 PHE CB 3 82 LEU CB . . 5.000 4.021 3.855 4.330 . 0 0 "[ . 1 . 2]" 8
209 3 67 PHE CB 3 82 LEU CD1 . . 3.300 3.471 3.378 3.500 0.200 15 0 "[ . 1 . 2]" 8
210 3 67 PHE CD1 3 77 SER CA . . 5.000 6.294 4.208 6.620 1.620 15 19 "[*-************+*** *]" 8
211 3 67 PHE CD1 3 78 ARG CA . . 4.000 5.284 3.719 5.494 1.494 2 19 "[*+**************-* *]" 8
212 3 67 PHE CD1 3 79 SER CA . . 5.000 3.959 3.874 4.331 . 0 0 "[ . 1 . 2]" 8
213 3 67 PHE CD1 3 79 SER CB . . 5.000 4.085 3.972 4.957 . 0 0 "[ . 1 . 2]" 8
214 3 67 PHE CE1 3 77 SER CA . . 5.000 6.682 4.682 7.069 2.069 15 19 "[-*************+*** *]" 8
215 3 67 PHE CE1 3 78 ARG CA . . 4.000 5.319 3.686 5.518 1.518 2 19 "[*+**************-* *]" 8
216 3 67 PHE CE1 3 79 SER CA . . 5.000 3.960 3.811 4.303 . 0 0 "[ . 1 . 2]" 8
217 3 67 PHE CE1 3 79 SER CB . . 5.000 3.645 3.481 4.581 . 0 0 "[ . 1 . 2]" 8
218 3 67 PHE CE2 3 79 SER CA . . 4.000 4.421 3.804 4.612 0.612 15 3 "[ . - * + 2]" 8
219 3 67 PHE CE2 3 79 SER CB . . 4.000 4.576 3.529 4.778 0.778 15 18 "[***** ********+-** *]" 8
220 3 67 PHE CD2 3 79 SER CA . . 4.000 4.438 3.836 4.593 0.593 15 8 "[ * - * * *+** 2]" 8
221 3 67 PHE CD2 3 79 SER CB . . 4.000 4.948 4.007 5.093 1.093 15 19 "[*****-********+*** *]" 8
222 3 67 PHE CD2 3 82 LEU CD1 . . 5.000 5.779 5.030 5.858 0.858 7 19 "[******+*******-*** *]" 8
223 3 68 GLN CA 3 75 LYS CA . . 5.000 4.210 4.004 4.356 . 0 0 "[ . 1 . 2]" 8
224 3 68 GLN CA 3 75 LYS CB . . 5.000 4.844 4.528 5.083 0.083 18 0 "[ . 1 . 2]" 8
225 3 68 GLN CA 3 82 LEU CD1 . . 5.000 4.274 3.825 4.800 . 0 0 "[ . 1 . 2]" 8
226 3 68 GLN CB 3 75 LYS CA . . 5.000 4.774 4.414 5.007 0.007 18 0 "[ . 1 . 2]" 8
227 3 69 CYS CA 3 73 GLN CA . . 5.000 4.687 4.461 5.050 0.050 2 0 "[ . 1 . 2]" 8
228 3 69 CYS CA 3 74 ARG CA . . 5.000 5.164 5.073 5.254 0.254 19 0 "[ . 1 . 2]" 8
229 3 69 CYS CA 3 82 LEU CD1 . . 5.000 4.533 4.247 4.830 . 0 0 "[ . 1 . 2]" 8
230 3 69 CYS CB 3 72 CYS CA . . 5.000 4.871 4.700 5.022 0.022 12 0 "[ . 1 . 2]" 8
231 3 69 CYS CB 3 72 CYS CB . . 5.000 4.971 4.811 5.099 0.099 12 0 "[ . 1 . 2]" 8
232 3 69 CYS CB 3 73 GLN CA . . 5.000 4.466 4.210 4.867 . 0 0 "[ . 1 . 2]" 8
233 3 69 CYS CB 3 74 ARG CA . . 5.000 4.453 4.333 4.667 . 0 0 "[ . 1 . 2]" 8
234 3 69 CYS CB 3 74 ARG CB . . 5.000 4.406 4.114 4.716 . 0 0 "[ . 1 . 2]" 8
235 3 69 CYS CB 3 76 PHE CE2 . . 5.000 4.544 4.265 5.043 0.043 2 0 "[ . 1 . 2]" 8
236 3 69 CYS CB 3 85 HIS CD2 . . 5.000 4.014 3.808 4.266 . 0 0 "[ . 1 . 2]" 8
237 3 71 THR CB 3 89 HIS CD2 . . 4.000 3.517 3.374 4.075 0.075 9 0 "[ . 1 . 2]" 8
238 3 71 THR CB 3 89 HIS CE1 . . 5.000 3.842 3.698 4.537 . 0 0 "[ . 1 . 2]" 8
239 3 71 THR CG2 3 89 HIS CD2 . . 4.000 4.054 4.013 4.097 0.097 6 0 "[ . 1 . 2]" 8
240 3 71 THR CG2 3 89 HIS CE1 . . 5.000 4.178 3.872 5.071 0.071 9 0 "[ . 1 . 2]" 8
241 3 72 CYS CB 3 74 ARG CB . . 5.000 4.778 4.520 5.147 0.147 5 0 "[ . 1 . 2]" 8
242 3 72 CYS CB 3 89 HIS CE1 . . 5.000 4.141 3.880 5.058 0.058 15 0 "[ . 1 . 2]" 8
243 3 74 ARG CB 3 76 PHE CE1 . . 5.000 4.822 4.146 5.025 0.025 19 0 "[ . 1 . 2]" 8
244 3 74 ARG CB 3 76 PHE CE2 . . 5.000 3.887 3.543 4.244 . 0 0 "[ . 1 . 2]" 8
245 3 76 PHE CB 3 82 LEU CA . . 5.000 4.568 4.437 4.786 . 0 0 "[ . 1 . 2]" 8
246 3 76 PHE CB 3 82 LEU CB . . 5.000 4.437 4.321 4.584 . 0 0 "[ . 1 . 2]" 8
247 3 76 PHE CB 3 82 LEU CD1 . . 5.000 5.078 5.039 5.117 0.117 17 0 "[ . 1 . 2]" 8
248 3 76 PHE CE1 3 85 HIS CB . . 5.000 4.138 3.812 4.376 . 0 0 "[ . 1 . 2]" 8
249 3 76 PHE CE1 3 85 HIS CD2 . . 5.000 4.779 4.514 5.031 0.031 5 0 "[ . 1 . 2]" 8
250 3 76 PHE CE2 3 82 LEU CA . . 5.000 4.442 4.191 4.567 . 0 0 "[ . 1 . 2]" 8
251 3 76 PHE CE2 3 82 LEU CB . . 5.000 4.849 4.667 4.940 . 0 0 "[ . 1 . 2]" 8
252 3 76 PHE CE2 3 82 LEU CD1 . . 5.000 4.876 4.666 5.021 0.021 6 0 "[ . 1 . 2]" 8
253 3 76 PHE CE2 3 85 HIS CB . . 4.000 3.871 3.656 4.008 0.008 7 0 "[ . 1 . 2]" 8
254 3 76 PHE CE2 3 85 HIS CD2 . . 3.300 3.319 3.111 3.382 0.082 2 0 "[ . 1 . 2]" 8
255 3 76 PHE CE2 3 85 HIS CE1 . . 5.000 4.555 4.102 5.083 0.083 16 0 "[ . 1 . 2]" 8
256 3 76 PHE CD2 3 82 LEU CA . . 4.000 3.943 3.825 4.012 0.012 13 0 "[ . 1 . 2]" 8
257 3 76 PHE CD2 3 82 LEU CB . . 4.000 4.062 4.017 4.093 0.093 16 0 "[ . 1 . 2]" 8
258 3 76 PHE CD2 3 82 LEU CD1 . . 5.000 4.172 4.003 4.290 . 0 0 "[ . 1 . 2]" 8
259 3 76 PHE CD2 3 85 HIS CB . . 5.000 4.702 4.443 4.887 . 0 0 "[ . 1 . 2]" 8
260 3 76 PHE CD2 3 85 HIS CD2 . . 5.000 4.450 4.108 4.591 . 0 0 "[ . 1 . 2]" 8
261 3 78 ARG CA 3 81 HIS CB . . 5.000 4.772 4.575 4.957 . 0 0 "[ . 1 . 2]" 8
262 3 78 ARG CB 3 81 HIS CA . . 5.000 4.884 4.727 5.047 0.047 5 0 "[ . 1 . 2]" 8
263 3 78 ARG CB 3 81 HIS CB . . 5.000 4.240 4.039 4.461 . 0 0 "[ . 1 . 2]" 8
264 3 78 ARG CB 3 81 HIS CD2 . . 5.000 4.318 3.680 4.940 . 0 0 "[ . 1 . 2]" 8
265 3 78 ARG CB 3 81 HIS CE1 . . 5.000 4.544 4.322 4.692 . 0 0 "[ . 1 . 2]" 8
266 3 79 SER CA 3 82 LEU CA . . 5.000 4.872 4.685 4.970 . 0 0 "[ . 1 . 2]" 8
267 3 79 SER CA 3 82 LEU CB . . 5.000 4.204 3.962 4.338 . 0 0 "[ . 1 . 2]" 8
268 3 80 ASP CA 3 83 LYS CB . . 5.000 4.592 4.452 4.765 . 0 0 "[ . 1 . 2]" 8
269 3 81 HIS CA 3 84 THR CA . . 5.000 4.850 4.750 4.966 . 0 0 "[ . 1 . 2]" 8
270 3 81 HIS CA 3 84 THR CB . . 5.000 4.064 3.952 4.199 . 0 0 "[ . 1 . 2]" 8
271 3 82 LEU CA 3 85 HIS CA . . 5.000 4.945 4.892 4.991 . 0 0 "[ . 1 . 2]" 8
272 3 82 LEU CA 3 85 HIS CB . . 5.000 4.320 4.237 4.390 . 0 0 "[ . 1 . 2]" 8
273 3 82 LEU CD2 3 86 THR CB . . 5.000 5.023 5.005 5.053 0.053 15 0 "[ . 1 . 2]" 8
274 3 83 LYS CA 3 86 THR CB . . 5.000 3.950 3.854 4.070 . 0 0 "[ . 1 . 2]" 8
275 3 84 THR CA 3 87 ARG CB . . 5.000 4.914 4.635 5.054 0.054 8 0 "[ . 1 . 2]" 8
276 3 85 HIS CA 3 88 THR CB . . 5.000 4.542 3.960 4.769 . 0 0 "[ . 1 . 2]" 8
277 3 85 HIS CE1 3 88 THR CB . . 5.000 4.809 4.568 5.071 0.071 5 0 "[ . 1 . 2]" 8
278 3 85 HIS CE1 3 88 THR CG2 . . 5.000 5.026 4.023 5.166 0.166 16 0 "[ . 1 . 2]" 8
279 3 87 ARG CA 3 90 THR CA . . 5.000 4.591 4.452 4.769 . 0 0 "[ . 1 . 2]" 8
280 3 87 ARG CA 3 90 THR CB . . 4.000 4.012 3.840 4.208 0.208 14 0 "[ . 1 . 2]" 8
281 3 87 ARG CA 3 90 THR CG2 . . 5.000 4.828 4.070 5.120 0.120 15 0 "[ . 1 . 2]" 8
282 3 87 ARG CB 3 90 THR CB . . 5.000 5.071 4.856 5.221 0.221 14 0 "[ . 1 . 2]" 8
283 3 87 ARG CB 3 92 GLU CB . . 5.000 4.058 3.902 4.376 . 0 0 "[ . 1 . 2]" 8
284 3 93 LYS CA 3 105 LYS CB . . 5.000 4.728 4.630 4.862 . 0 0 "[ . 1 . 2]" 8
285 3 93 LYS CA 3 106 PHE CA . . 5.000 4.593 4.547 4.651 . 0 0 "[ . 1 . 2]" 8
286 3 93 LYS CA 3 107 ALA CA . . 4.000 3.969 3.911 4.053 0.053 15 0 "[ . 1 . 2]" 8
287 3 93 LYS CA 3 107 ALA CB . . 5.000 4.362 4.256 4.491 . 0 0 "[ . 1 . 2]" 8
288 3 93 LYS CB 3 105 LYS CA . . 5.000 4.492 4.368 4.634 . 0 0 "[ . 1 . 2]" 8
289 3 93 LYS CB 3 105 LYS CB . . 4.000 3.794 3.590 4.002 0.002 16 0 "[ . 1 . 2]" 8
290 3 93 LYS CB 3 106 PHE CA . . 4.000 4.045 4.008 4.093 0.093 8 0 "[ . 1 . 2]" 8
291 3 93 LYS CB 3 107 ALA CA . . 5.000 4.461 4.374 4.535 . 0 0 "[ . 1 . 2]" 8
292 3 95 PHE CA 3 106 PHE CA . . 5.000 4.837 4.801 4.867 . 0 0 "[ . 1 . 2]" 8
293 3 95 PHE CA 3 112 LEU CD2 . . 5.000 4.205 4.092 4.310 . 0 0 "[ . 1 . 2]" 8
294 3 95 PHE CB 3 106 PHE CA . . 5.000 4.382 4.346 4.493 . 0 0 "[ . 1 . 2]" 8
295 3 95 PHE CB 3 106 PHE CB . . 5.000 4.163 4.121 4.219 . 0 0 "[ . 1 . 2]" 8
296 3 95 PHE CB 3 109 SER CA . . 5.000 4.616 4.471 4.732 . 0 0 "[ . 1 . 2]" 8
297 3 95 PHE CB 3 112 LEU CB . . 4.000 3.833 3.749 3.930 . 0 0 "[ . 1 . 2]" 8
298 3 95 PHE CB 3 112 LEU CD1 . . 5.000 5.009 4.915 5.035 0.035 15 0 "[ . 1 . 2]" 8
299 3 95 PHE CB 3 112 LEU CD2 . . 4.000 3.918 3.771 4.014 0.014 3 0 "[ . 1 . 2]" 8
300 3 95 PHE CD1 3 106 PHE CA . . 5.000 6.656 6.629 6.746 1.746 17 20 [*-**************+***] 8
301 3 95 PHE CD1 3 106 PHE CB . . 5.000 6.298 6.256 6.363 1.363 17 20 [**********-*****+***] 8
302 3 95 PHE CD1 3 107 ALA CA . . 5.000 6.442 6.390 6.531 1.531 18 20 [****************-+**] 8
303 3 95 PHE CD1 3 108 ARG CA . . 4.000 5.125 5.062 5.204 1.204 4 20 [*-*+****************] 8
304 3 95 PHE CD1 3 109 SER CA . . 4.000 3.498 3.464 3.546 . 0 0 "[ . 1 . 2]" 8
305 3 95 PHE CD1 3 109 SER CB . . 5.000 3.909 3.810 3.989 . 0 0 "[ . 1 . 2]" 8
306 3 95 PHE CE1 3 107 ALA CA . . 5.000 6.791 6.699 6.898 1.898 18 20 [****************-+**] 8
307 3 95 PHE CE1 3 108 ARG CA . . 4.000 5.121 5.033 5.201 1.201 17 20 [*************-**+***] 8
308 3 95 PHE CE1 3 108 ARG CB . . 5.000 6.476 6.361 6.590 1.590 17 20 [*************-**+***] 8
309 3 95 PHE CE1 3 109 SER CA . . 4.000 3.469 3.414 3.523 . 0 0 "[ . 1 . 2]" 8
310 3 95 PHE CE1 3 109 SER CB . . 5.000 3.393 3.354 3.411 . 0 0 "[ . 1 . 2]" 8
311 3 95 PHE CE2 3 109 SER CA . . 4.000 4.043 3.984 4.065 0.065 10 0 "[ . 1 . 2]" 8
312 3 95 PHE CE2 3 109 SER CB . . 3.300 4.480 4.439 4.527 1.227 14 20 [***-*********+******] 8
313 3 95 PHE CD2 3 109 SER CA . . 4.000 4.061 4.020 4.100 0.100 14 0 "[ . 1 . 2]" 8
314 3 95 PHE CD2 3 109 SER CB . . 4.000 4.877 4.800 4.958 0.958 14 20 [*************+**-***] 8
315 3 95 PHE CD2 3 112 LEU CD2 . . 5.000 6.108 5.922 6.239 1.239 3 20 [**+****************-] 8
316 3 96 SER CA 3 105 LYS CA . . 4.000 3.988 3.882 4.076 0.076 7 0 "[ . 1 . 2]" 8
317 3 96 SER CA 3 105 LYS CB . . 5.000 4.373 4.141 4.690 . 0 0 "[ . 1 . 2]" 8
318 3 96 SER CA 3 112 LEU CD1 . . 5.000 4.793 4.612 4.907 . 0 0 "[ . 1 . 2]" 8
319 3 96 SER CA 3 112 LEU CD2 . . 5.000 4.855 4.711 5.018 0.018 1 0 "[ . 1 . 2]" 8
320 3 96 SER CB 3 105 LYS CA . . 5.000 4.682 4.445 4.801 . 0 0 "[ . 1 . 2]" 8
321 3 96 SER CB 3 105 LYS CB . . 5.000 4.632 4.386 4.972 . 0 0 "[ . 1 . 2]" 8
322 3 97 CYS CA 3 112 LEU CD1 . . 4.000 3.620 3.465 3.729 . 0 0 "[ . 1 . 2]" 8
323 3 97 CYS CA 3 112 LEU CD2 . . 5.000 4.712 4.276 5.034 0.034 17 0 "[ . 1 . 2]" 8
324 3 97 CYS CA 3 116 HIS CE1 . . 4.000 3.857 3.720 3.955 . 0 0 "[ . 1 . 2]" 8
325 3 97 CYS CB 3 99 TRP CB . . 5.000 5.106 4.959 5.224 0.224 15 0 "[ . 1 . 2]" 8
326 3 97 CYS CB 3 99 TRP CD1 . . 5.000 5.037 4.957 5.088 0.088 9 0 "[ . 1 . 2]" 8
327 3 97 CYS CB 3 102 CYS CB . . 5.000 4.147 3.696 4.650 . 0 0 "[ . 1 . 2]" 8
328 3 97 CYS CB 3 104 LYS CB . . 5.000 4.818 4.496 5.034 0.034 5 0 "[ . 1 . 2]" 8
329 3 97 CYS CB 3 112 LEU CD1 . . 4.000 3.956 3.690 4.057 0.057 20 0 "[ . 1 . 2]" 8
330 3 97 CYS CB 3 115 HIS CD2 . . 4.000 3.856 3.653 4.042 0.042 14 0 "[ . 1 . 2]" 8
331 3 97 CYS CB 3 116 HIS CE1 . . 4.000 4.070 3.885 4.117 0.117 3 0 "[ . 1 . 2]" 8
332 3 98 ARG CA 3 116 HIS CE1 . . 5.000 4.949 4.686 5.015 0.015 15 0 "[ . 1 . 2]" 8
333 3 98 ARG CB 3 116 HIS CE1 . . 5.000 5.003 4.530 5.128 0.128 9 0 "[ . 1 . 2]" 8
334 3 99 TRP CB 3 102 CYS CB . . 5.000 4.016 3.879 4.290 . 0 0 "[ . 1 . 2]" 8
335 3 99 TRP CB 3 119 HIS CD2 . . 5.000 3.908 3.613 4.199 . 0 0 "[ . 1 . 2]" 8
336 3 99 TRP CB 3 119 HIS CE1 . . 5.000 3.966 3.580 4.589 . 0 0 "[ . 1 . 2]" 8
337 3 99 TRP CD1 3 116 HIS CA . . 5.000 4.885 4.533 5.032 0.032 7 0 "[ . 1 . 2]" 8
338 3 99 TRP CD1 3 116 HIS CB . . 5.000 4.791 4.524 4.957 . 0 0 "[ . 1 . 2]" 8
339 3 99 TRP CD1 3 116 HIS CD2 . . 5.000 4.949 4.659 5.035 0.035 19 0 "[ . 1 . 2]" 8
340 3 99 TRP CD1 3 116 HIS CE1 . . 4.000 3.770 3.509 3.964 . 0 0 "[ . 1 . 2]" 8
341 3 99 TRP CD1 3 119 HIS CB . . 5.000 4.549 4.315 4.790 . 0 0 "[ . 1 . 2]" 8
342 3 99 TRP CD1 3 119 HIS CD2 . . 4.000 3.577 3.464 3.644 . 0 0 "[ . 1 . 2]" 8
343 3 99 TRP CD2 3 119 HIS CB . . 4.000 3.705 3.349 3.933 . 0 0 "[ . 1 . 2]" 8
344 3 99 TRP CD2 3 119 HIS CD2 . . 4.000 3.674 3.609 3.758 . 0 0 "[ . 1 . 2]" 8
345 3 99 TRP CD2 3 119 HIS CE1 . . 5.000 4.285 3.824 4.938 . 0 0 "[ . 1 . 2]" 8
346 3 99 TRP CE2 3 116 HIS CA . . 5.000 4.818 4.486 5.030 0.030 14 0 "[ . 1 . 2]" 8
347 3 99 TRP CE2 3 116 HIS CB . . 5.000 4.907 4.588 5.068 0.068 3 0 "[ . 1 . 2]" 8
348 3 99 TRP CE2 3 119 HIS CA . . 5.000 4.935 4.631 5.023 0.023 3 0 "[ . 1 . 2]" 8
349 3 99 TRP CE2 3 119 HIS CB . . 4.000 3.523 3.357 3.590 . 0 0 "[ . 1 . 2]" 8
350 3 99 TRP CE2 3 119 HIS CD2 . . 4.000 3.974 3.745 4.057 0.057 17 0 "[ . 1 . 2]" 8
351 3 102 CYS CB 3 119 HIS CD2 . . 5.000 4.675 4.328 5.019 0.019 6 0 "[ . 1 . 2]" 8
352 3 102 CYS CB 3 119 HIS CE1 . . 5.000 3.839 3.557 4.308 . 0 0 "[ . 1 . 2]" 8
353 3 104 LYS CB 3 106 PHE CE2 . . 5.000 4.070 3.797 4.367 . 0 0 "[ . 1 . 2]" 8
354 3 104 LYS CB 3 115 HIS CD2 . . 5.000 4.864 4.384 5.063 0.063 19 0 "[ . 1 . 2]" 8
355 3 104 LYS CB 3 115 HIS CE1 . . 5.000 4.254 3.684 5.024 0.024 17 0 "[ . 1 . 2]" 8
356 3 106 PHE CA 3 111 GLU CB . . 5.000 5.023 4.915 5.083 0.083 1 0 "[ . 1 . 2]" 8
357 3 106 PHE CB 3 111 GLU CA . . 5.000 4.687 4.579 4.761 . 0 0 "[ . 1 . 2]" 8
358 3 106 PHE CB 3 111 GLU CB . . 4.000 3.753 3.665 3.821 . 0 0 "[ . 1 . 2]" 8
359 3 106 PHE CB 3 112 LEU CA . . 5.000 4.393 4.333 4.479 . 0 0 "[ . 1 . 2]" 8
360 3 106 PHE CB 3 112 LEU CB . . 5.000 4.437 4.375 4.523 . 0 0 "[ . 1 . 2]" 8
361 3 106 PHE CD1 3 111 GLU CA . . 5.000 4.788 4.682 4.863 . 0 0 "[ . 1 . 2]" 8
362 3 106 PHE CD1 3 111 GLU CB . . 4.000 3.973 3.877 4.019 0.019 17 0 "[ . 1 . 2]" 8
363 3 106 PHE CD1 3 112 LEU CA . . 5.000 4.973 4.911 5.012 0.012 4 0 "[ . 1 . 2]" 8
364 3 106 PHE CE1 3 111 GLU CB . . 5.000 4.992 4.858 5.040 0.040 11 0 "[ . 1 . 2]" 8
365 3 106 PHE CE1 3 115 HIS CB . . 5.000 4.288 4.153 4.389 . 0 0 "[ . 1 . 2]" 8
366 3 106 PHE CE2 3 112 LEU CA . . 5.000 4.329 4.229 4.454 . 0 0 "[ . 1 . 2]" 8
367 3 106 PHE CE2 3 112 LEU CB . . 5.000 4.825 4.711 4.916 . 0 0 "[ . 1 . 2]" 8
368 3 106 PHE CE2 3 112 LEU CD1 . . 4.000 3.978 3.838 4.044 0.044 20 0 "[ . 1 . 2]" 8
369 3 106 PHE CE2 3 115 HIS CB . . 4.000 3.454 3.352 3.547 . 0 0 "[ . 1 . 2]" 8
370 3 106 PHE CE2 3 115 HIS CD2 . . 4.000 3.723 3.602 3.861 . 0 0 "[ . 1 . 2]" 8
371 3 106 PHE CE2 3 115 HIS CE1 . . 5.000 4.473 4.221 4.827 . 0 0 "[ . 1 . 2]" 8
372 3 106 PHE CD2 3 111 GLU CB . . 5.000 5.029 5.004 5.061 0.061 7 0 "[ . 1 . 2]" 8
373 3 106 PHE CD2 3 112 LEU CA . . 4.000 3.690 3.599 3.846 . 0 0 "[ . 1 . 2]" 8
374 3 106 PHE CD2 3 112 LEU CB . . 4.000 3.961 3.853 4.037 0.037 3 0 "[ . 1 . 2]" 8
375 3 106 PHE CD2 3 112 LEU CD1 . . 4.000 3.704 3.520 3.805 . 0 0 "[ . 1 . 2]" 8
376 3 106 PHE CD2 3 115 HIS CB . . 5.000 4.233 4.076 4.351 . 0 0 "[ . 1 . 2]" 8
377 3 106 PHE CD2 3 115 HIS CD2 . . 5.000 4.797 4.578 4.951 . 0 0 "[ . 1 . 2]" 8
378 3 108 ARG CA 3 111 GLU CB . . 5.000 4.336 4.282 4.386 . 0 0 "[ . 1 . 2]" 8
379 3 108 ARG CB 3 111 GLU CA . . 5.000 4.590 4.493 4.679 . 0 0 "[ . 1 . 2]" 8
380 3 108 ARG CB 3 111 GLU CB . . 5.000 3.888 3.807 3.989 . 0 0 "[ . 1 . 2]" 8
381 3 109 SER CA 3 112 LEU CB . . 5.000 4.579 4.522 4.623 . 0 0 "[ . 1 . 2]" 8
382 3 110 ASP CA 3 113 VAL CA . . 5.000 4.636 4.502 4.690 . 0 0 "[ . 1 . 2]" 8
383 3 110 ASP CA 3 113 VAL CB . . 4.000 3.876 3.799 3.939 . 0 0 "[ . 1 . 2]" 8
384 3 110 ASP CA 3 113 VAL CG2 . . 4.000 3.920 3.511 4.022 0.022 17 0 "[ . 1 . 2]" 8
385 3 110 ASP CB 3 113 VAL CB . . 5.000 4.942 4.854 5.002 0.002 11 0 "[ . 1 . 2]" 8
386 3 110 ASP CB 3 113 VAL CG2 . . 5.000 4.962 4.129 5.128 0.128 17 0 "[ . 1 . 2]" 8
387 3 111 GLU CA 3 114 ARG CB . . 5.000 4.447 4.251 4.734 . 0 0 "[ . 1 . 2]" 8
388 3 112 LEU CA 3 115 HIS CA . . 5.000 4.833 4.725 4.930 . 0 0 "[ . 1 . 2]" 8
389 3 112 LEU CA 3 115 HIS CB . . 5.000 4.079 3.972 4.202 . 0 0 "[ . 1 . 2]" 8
390 3 112 LEU CD1 3 115 HIS CB . . 5.000 4.600 4.442 4.896 . 0 0 "[ . 1 . 2]" 8
391 3 112 LEU CD1 3 115 HIS CD2 . . 5.000 4.248 3.677 4.789 . 0 0 "[ . 1 . 2]" 8
392 3 112 LEU CD1 3 116 HIS CD2 . . 5.000 4.456 4.241 4.874 . 0 0 "[ . 1 . 2]" 8
393 3 112 LEU CD1 3 116 HIS CE1 . . 4.000 3.564 3.489 3.720 . 0 0 "[ . 1 . 2]" 8
394 3 112 LEU CD2 3 116 HIS CE1 . . 5.000 4.323 3.957 4.726 . 0 0 "[ . 1 . 2]" 8
395 3 113 VAL CA 3 116 HIS CB . . 5.000 4.572 4.463 4.651 . 0 0 "[ . 1 . 2]" 8
396 3 113 VAL CA 3 116 HIS CD2 . . 5.000 4.600 4.365 4.842 . 0 0 "[ . 1 . 2]" 8
397 3 114 ARG CA 3 117 ASN CA . . 5.000 4.929 4.804 5.054 0.054 4 0 "[ . 1 . 2]" 8
398 3 114 ARG CA 3 117 ASN CB . . 5.000 4.218 4.068 4.372 . 0 0 "[ . 1 . 2]" 8
399 3 115 HIS CA 3 118 MET CB . . 5.000 4.603 4.375 4.790 . 0 0 "[ . 1 . 2]" 8
400 3 115 HIS CD2 3 119 HIS CD2 . . 4.000 3.728 3.504 4.197 0.197 1 0 "[ . 1 . 2]" 8
401 3 115 HIS CD2 3 119 HIS CE1 . . 5.000 5.172 5.052 5.250 0.250 12 0 "[ . 1 . 2]" 8
402 3 115 HIS CE1 3 119 HIS CD2 . . 5.000 3.949 3.490 4.421 . 0 0 "[ . 1 . 2]" 8
403 3 115 HIS CE1 3 119 HIS CE1 . . 5.000 4.568 3.718 4.988 . 0 0 "[ . 1 . 2]" 8
404 3 116 HIS CA 3 119 HIS CB . . 5.000 4.192 3.951 4.822 . 0 0 "[ . 1 . 2]" 8
405 3 116 HIS CA 3 119 HIS CD2 . . 5.000 4.373 3.968 4.543 . 0 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 13
_Distance_constraint_stats_list.Viol_count 78
_Distance_constraint_stats_list.Viol_total 216.464
_Distance_constraint_stats_list.Viol_max 0.294
_Distance_constraint_stats_list.Viol_rms 0.0746
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0416
_Distance_constraint_stats_list.Viol_average_violations_only 0.1388
_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 4.738 0.294 18 0 "[ . 1 . 2]"
3 96 SER 4.766 0.196 17 0 "[ . 1 . 2]"
3 97 CYS 1.319 0.150 1 0 "[ . 1 . 2]"
3 98 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
3 104 LYS 2.964 0.196 17 0 "[ . 1 . 2]"
3 105 LYS 1.319 0.150 1 0 "[ . 1 . 2]"
3 106 PHE 1.804 0.142 18 0 "[ . 1 . 2]"
3 107 ALA 4.736 0.294 18 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 2.390 2.361 2.437 . 0 0 "[ . 1 . 2]" 9
2 3 96 SER HA 3 97 CYS H . . 2.700 2.220 2.193 2.249 . 0 0 "[ . 1 . 2]" 9
3 3 97 CYS HA 3 98 ARG H . . 2.700 2.320 2.166 2.401 . 0 0 "[ . 1 . 2]" 9
4 3 104 LYS HA 3 105 LYS H . . 2.700 2.293 2.205 2.496 . 0 0 "[ . 1 . 2]" 9
5 3 105 LYS HA 3 106 PHE H . . 2.700 2.187 2.125 2.248 . 0 0 "[ . 1 . 2]" 9
6 3 106 PHE HA 3 107 ALA H . . 2.700 2.364 2.325 2.434 . 0 0 "[ . 1 . 2]" 9
7 3 96 SER HA 3 105 LYS HA . . 2.700 1.960 1.895 2.015 . 0 0 "[ . 1 . 2]" 9
8 3 96 SER HA 3 106 PHE H . . 3.300 3.383 3.162 3.442 0.142 18 0 "[ . 1 . 2]" 9
9 3 97 CYS H 3 105 LYS HA . . 3.300 3.365 3.286 3.450 0.150 1 0 "[ . 1 . 2]" 9
10 3 95 PHE H 3 107 ALA HA . . 3.300 3.537 3.514 3.594 0.294 18 0 "[ . 1 . 2]" 9
11 3 96 SER HA 3 104 LYS H . . 5.000 5.148 5.094 5.196 0.196 17 0 "[ . 1 . 2]" 9
12 3 95 PHE H 3 105 LYS HA . . 5.000 4.790 4.683 4.939 . 0 0 "[ . 1 . 2]" 9
13 3 95 PHE H 3 106 PHE H . . 3.500 3.247 3.100 3.502 0.002 3 0 "[ . 1 . 2]" 9
stop_
save_
save_distance_constraint_statistics_10
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 10
_Distance_constraint_stats_list.Constraint_count 16
_Distance_constraint_stats_list.Viol_count 306
_Distance_constraint_stats_list.Viol_total 1139.815
_Distance_constraint_stats_list.Viol_max 0.511
_Distance_constraint_stats_list.Viol_rms 0.1282
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1781
_Distance_constraint_stats_list.Viol_average_violations_only 0.1862
_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 3.142 0.150 7 0 "[ . 1 . 2]"
3 21 LEU 3.573 0.158 4 0 "[ . 1 . 2]"
3 22 SER 2.213 0.168 15 0 "[ . 1 . 2]"
3 23 HIS 10.445 0.346 15 0 "[ . 1 . 2]"
3 24 LEU 5.247 0.161 11 0 "[ . 1 . 2]"
3 25 GLN 3.573 0.158 4 0 "[ . 1 . 2]"
3 26 MET 14.539 0.370 3 0 "[ . 1 . 2]"
3 27 HIS 22.262 0.346 15 0 "[ . 1 . 2]"
3 28 SER 13.474 0.511 16 2 "[ . 1 -+ 2]"
3 29 ARG 12.326 0.370 3 0 "[ . 1 . 2]"
3 30 LYS 11.817 0.337 6 0 "[ . 1 . 2]"
3 31 HIS 11.369 0.511 16 2 "[ . 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 1.852 1.777 1.925 0.125 3 0 "[ . 1 . 2]" 10
2 3 20 LYS O 3 24 LEU N . . 2.700 2.803 2.731 2.850 0.150 7 0 "[ . 1 . 2]" 10
3 3 21 LEU O 3 25 GLN H . . 1.800 1.888 1.824 1.956 0.156 4 0 "[ . 1 . 2]" 10
4 3 21 LEU O 3 25 GLN N . . 2.700 2.791 2.719 2.858 0.158 4 0 "[ . 1 . 2]" 10
5 3 22 SER O 3 26 MET H . . 1.800 1.829 1.798 1.951 0.151 15 0 "[ . 1 . 2]" 10
6 3 22 SER O 3 26 MET N . . 2.700 2.781 2.739 2.868 0.168 15 0 "[ . 1 . 2]" 10
7 3 23 HIS O 3 27 HIS H . . 1.800 2.023 1.888 2.058 0.258 8 0 "[ . 1 . 2]" 10
8 3 23 HIS O 3 27 HIS N . . 2.700 3.000 2.885 3.046 0.346 15 0 "[ . 1 . 2]" 10
9 3 24 LEU O 3 28 SER H . . 1.800 1.821 1.762 1.926 0.126 5 0 "[ . 1 . 2]" 10
10 3 24 LEU O 3 28 SER N . . 2.700 2.778 2.721 2.861 0.161 11 0 "[ . 1 . 2]" 10
11 3 26 MET O 3 29 ARG H . . 1.800 2.141 2.118 2.170 0.370 3 0 "[ . 1 . 2]" 10
12 3 26 MET O 3 29 ARG N . . 2.700 2.975 2.907 3.033 0.333 15 0 "[ . 1 . 2]" 10
13 3 27 HIS O 3 30 LYS H . . 1.800 2.113 2.077 2.137 0.337 6 0 "[ . 1 . 2]" 10
14 3 27 HIS O 3 30 LYS N . . 2.700 2.978 2.898 3.031 0.331 15 0 "[ . 1 . 2]" 10
15 3 28 SER O 3 31 HIS H . . 1.800 2.221 2.114 2.311 0.511 16 2 "[ . 1 -+ 2]" 10
16 3 28 SER O 3 31 HIS N . . 2.700 2.847 2.763 2.984 0.284 3 0 "[ . 1 . 2]" 10
stop_
save_
save_distance_constraint_statistics_11
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 11
_Distance_constraint_stats_list.Constraint_count 16
_Distance_constraint_stats_list.Viol_count 286
_Distance_constraint_stats_list.Viol_total 1062.023
_Distance_constraint_stats_list.Viol_max 0.476
_Distance_constraint_stats_list.Viol_rms 0.1191
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1659
_Distance_constraint_stats_list.Viol_average_violations_only 0.1857
_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 12.022 0.384 20 0 "[ . 1 . 2]"
3 51 SER 2.370 0.270 17 0 "[ . 1 . 2]"
3 52 ASP 1.449 0.174 9 0 "[ . 1 . 2]"
3 53 GLN 4.215 0.248 15 0 "[ . 1 . 2]"
3 54 LEU 14.954 0.384 20 0 "[ . 1 . 2]"
3 55 LYS 2.370 0.270 17 0 "[ . 1 . 2]"
3 56 ARG 14.631 0.476 17 0 "[ . 1 . 2]"
3 57 HIS 11.800 0.250 5 0 "[ . 1 . 2]"
3 58 GLN 12.278 0.340 5 0 "[ . 1 . 2]"
3 59 ARG 13.182 0.476 17 0 "[ . 1 . 2]"
3 60 ARG 7.585 0.250 5 0 "[ . 1 . 2]"
3 61 HIS 9.346 0.340 5 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 2.053 2.023 2.083 0.283 16 0 "[ . 1 . 2]" 11
2 3 50 ARG O 3 54 LEU N . . 2.700 3.048 3.006 3.084 0.384 20 0 "[ . 1 . 2]" 11
3 3 51 SER O 3 55 LYS H . . 1.800 1.806 1.759 1.961 0.161 17 0 "[ . 1 . 2]" 11
4 3 51 SER O 3 55 LYS N . . 2.700 2.799 2.727 2.970 0.270 17 0 "[ . 1 . 2]" 11
5 3 52 ASP O 3 56 ARG H . . 1.800 1.795 1.744 1.922 0.122 10 0 "[ . 1 . 2]" 11
6 3 52 ASP O 3 56 ARG N . . 2.700 2.761 2.704 2.874 0.174 9 0 "[ . 1 . 2]" 11
7 3 53 GLN O 3 57 HIS H . . 1.800 1.869 1.799 1.973 0.173 15 0 "[ . 1 . 2]" 11
8 3 53 GLN O 3 57 HIS N . . 2.700 2.842 2.771 2.948 0.248 15 0 "[ . 1 . 2]" 11
9 3 54 LEU O 3 58 GLN H . . 1.800 1.841 1.743 1.985 0.185 6 0 "[ . 1 . 2]" 11
10 3 54 LEU O 3 58 GLN N . . 2.700 2.796 2.726 2.886 0.186 13 0 "[ . 1 . 2]" 11
11 3 56 ARG O 3 59 ARG H . . 1.800 2.163 2.129 2.276 0.476 17 0 "[ . 1 . 2]" 11
12 3 56 ARG O 3 59 ARG N . . 2.700 2.997 2.890 3.065 0.365 8 0 "[ . 1 . 2]" 11
13 3 57 HIS O 3 60 ARG H . . 1.800 2.000 1.886 2.050 0.250 5 0 "[ . 1 . 2]" 11
14 3 57 HIS O 3 60 ARG N . . 2.700 2.880 2.824 2.921 0.221 10 0 "[ . 1 . 2]" 11
15 3 58 GLN O 3 61 HIS H . . 1.800 2.074 1.914 2.140 0.340 5 0 "[ . 1 . 2]" 11
16 3 58 GLN O 3 61 HIS N . . 2.700 2.893 2.793 3.005 0.305 17 0 "[ . 1 . 2]" 11
stop_
save_
save_distance_constraint_statistics_12
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 12
_Distance_constraint_stats_list.Constraint_count 6
_Distance_constraint_stats_list.Viol_count 68
_Distance_constraint_stats_list.Viol_total 152.466
_Distance_constraint_stats_list.Viol_max 0.309
_Distance_constraint_stats_list.Viol_rms 0.0778
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0635
_Distance_constraint_stats_list.Viol_average_violations_only 0.1121
_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 4.064 0.215 14 0 "[ . 1 . 2]"
3 39 CYS 3.559 0.309 9 0 "[ . 1 . 2]"
3 46 ARG 3.559 0.309 9 0 "[ . 1 . 2]"
3 48 PHE 4.064 0.215 14 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 O 3 48 PHE H . . 1.800 1.921 1.798 2.015 0.215 14 0 "[ . 1 . 2]" 12
2 3 37 TYR O 3 48 PHE N . . 3.000 2.868 2.797 2.941 . 0 0 "[ . 1 . 2]" 12
3 3 39 CYS H 3 46 ARG O . . 1.800 1.842 1.755 2.028 0.228 7 0 "[ . 1 . 2]" 12
4 3 39 CYS N 3 46 ARG O . . 2.700 2.827 2.704 3.009 0.309 9 0 "[ . 1 . 2]" 12
5 3 37 TYR H 3 48 PHE O . . 1.800 1.880 1.765 2.011 0.211 17 0 "[ . 1 . 2]" 12
6 3 37 TYR N 3 48 PHE O . . 3.000 2.824 2.744 2.941 . 0 0 "[ . 1 . 2]" 12
stop_
save_
save_distance_constraint_statistics_13
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 13
_Distance_constraint_stats_list.Constraint_count 6
_Distance_constraint_stats_list.Viol_count 54
_Distance_constraint_stats_list.Viol_total 162.877
_Distance_constraint_stats_list.Viol_max 0.449
_Distance_constraint_stats_list.Viol_rms 0.1142
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0679
_Distance_constraint_stats_list.Viol_average_violations_only 0.1508
_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 3.920 0.262 16 0 "[ . 1 . 2]"
3 9 CYS 4.224 0.449 3 0 "[ . 1 . 2]"
3 16 LYS 4.224 0.449 3 0 "[ . 1 . 2]"
3 18 TYR 3.920 0.262 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 7 PHE O 3 18 TYR H . . 1.800 1.817 1.743 1.939 0.139 3 0 "[ . 1 . 2]" 13
2 3 7 PHE O 3 18 TYR N . . 3.000 2.800 2.725 2.904 . 0 0 "[ . 1 . 2]" 13
3 3 9 CYS H 3 16 LYS O . . 1.800 1.869 1.731 2.248 0.448 3 0 "[ . 1 . 2]" 13
4 3 9 CYS N 3 16 LYS O . . 2.700 2.825 2.716 3.149 0.449 3 0 "[ . 1 . 2]" 13
5 3 7 PHE H 3 18 TYR O . . 1.800 1.966 1.838 2.062 0.262 16 0 "[ . 1 . 2]" 13
6 3 7 PHE N 3 18 TYR O . . 3.000 2.933 2.848 2.995 . 0 0 "[ . 1 . 2]" 13
stop_
save_
save_distance_constraint_statistics_14
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 14
_Distance_constraint_stats_list.Constraint_count 44
_Distance_constraint_stats_list.Viol_count 689
_Distance_constraint_stats_list.Viol_total 2669.484
_Distance_constraint_stats_list.Viol_max 0.452
_Distance_constraint_stats_list.Viol_rms 0.1270
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1517
_Distance_constraint_stats_list.Viol_average_violations_only 0.1937
_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 67 PHE 6.346 0.300 1 0 "[ . 1 . 2]"
3 69 CYS 1.049 0.154 15 0 "[ . 1 . 2]"
3 74 ARG 1.049 0.154 15 0 "[ . 1 . 2]"
3 76 PHE 6.346 0.300 1 0 "[ . 1 . 2]"
3 78 ARG 10.207 0.318 2 0 "[ . 1 . 2]"
3 79 SER 1.574 0.106 9 0 "[ . 1 . 2]"
3 80 ASP 10.703 0.331 15 0 "[ . 1 . 2]"
3 81 HIS 0.605 0.059 5 0 "[ . 1 . 2]"
3 82 LEU 11.550 0.318 2 0 "[ . 1 . 2]"
3 83 LYS 1.574 0.106 9 0 "[ . 1 . 2]"
3 84 THR 24.875 0.452 16 0 "[ . 1 . 2]"
3 85 HIS 8.815 0.311 5 0 "[ . 1 . 2]"
3 86 THR 11.858 0.387 16 0 "[ . 1 . 2]"
3 87 ARG 14.172 0.452 16 0 "[ . 1 . 2]"
3 88 THR 8.210 0.311 5 0 "[ . 1 . 2]"
3 89 HIS 10.516 0.387 16 0 "[ . 1 . 2]"
3 95 PHE 7.271 0.246 17 0 "[ . 1 . 2]"
3 97 CYS 2.104 0.189 5 0 "[ . 1 . 2]"
3 104 LYS 2.104 0.189 5 0 "[ . 1 . 2]"
3 106 PHE 7.271 0.246 17 0 "[ . 1 . 2]"
3 108 ARG 13.358 0.390 8 0 "[ . 1 . 2]"
3 109 SER 3.441 0.170 17 0 "[ . 1 . 2]"
3 110 ASP 1.882 0.172 1 0 "[ . 1 . 2]"
3 111 GLU 5.490 0.265 2 0 "[ . 1 . 2]"
3 112 LEU 17.772 0.390 8 0 "[ . 1 . 2]"
3 113 VAL 3.441 0.170 17 0 "[ . 1 . 2]"
3 114 ARG 12.551 0.425 15 0 "[ . 1 . 2]"
3 115 HIS 13.352 0.265 2 0 "[ . 1 . 2]"
3 116 HIS 16.674 0.360 15 0 "[ . 1 . 2]"
3 117 ASN 10.670 0.425 15 0 "[ . 1 . 2]"
3 118 MET 7.862 0.252 20 0 "[ . 1 . 2]"
3 119 HIS 12.259 0.360 15 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 O 3 76 PHE H . . 1.800 1.837 1.737 1.984 0.184 20 0 "[ . 1 . 2]" 14
2 3 67 PHE O 3 76 PHE N . . 3.000 2.773 2.735 2.839 . 0 0 "[ . 1 . 2]" 14
3 3 69 CYS H 3 74 ARG O . . 1.800 1.760 1.718 1.954 0.154 15 0 "[ . 1 . 2]" 14
4 3 69 CYS N 3 74 ARG O . . 2.700 2.745 2.721 2.795 0.095 15 0 "[ . 1 . 2]" 14
5 3 67 PHE H 3 76 PHE O . . 1.800 2.072 2.012 2.100 0.300 1 0 "[ . 1 . 2]" 14
6 3 67 PHE N 3 76 PHE O . . 3.000 2.969 2.896 3.024 0.024 19 0 "[ . 1 . 2]" 14
7 3 78 ARG O 3 82 LEU H . . 1.800 2.020 1.952 2.047 0.247 2 0 "[ . 1 . 2]" 14
8 3 78 ARG O 3 82 LEU N . . 2.700 2.991 2.948 3.018 0.318 2 0 "[ . 1 . 2]" 14
9 3 79 SER O 3 83 LYS H . . 1.800 1.771 1.749 1.794 . 0 0 "[ . 1 . 2]" 14
10 3 79 SER O 3 83 LYS N . . 2.700 2.779 2.750 2.806 0.106 9 0 "[ . 1 . 2]" 14
11 3 80 ASP O 3 84 THR H . . 1.800 2.074 2.038 2.113 0.313 14 0 "[ . 1 . 2]" 14
12 3 80 ASP O 3 84 THR N . . 2.700 2.962 2.907 3.031 0.331 15 0 "[ . 1 . 2]" 14
13 3 81 HIS O 3 85 HIS H . . 1.800 1.742 1.716 1.768 . 0 0 "[ . 1 . 2]" 14
14 3 81 HIS O 3 85 HIS N . . 2.700 2.730 2.698 2.759 0.059 5 0 "[ . 1 . 2]" 14
15 3 82 LEU O 3 86 THR H . . 1.800 1.865 1.788 1.906 0.106 15 0 "[ . 1 . 2]" 14
16 3 82 LEU O 3 86 THR N . . 2.700 2.688 2.660 2.712 0.012 18 0 "[ . 1 . 2]" 14
17 3 84 THR O 3 87 ARG H . . 1.800 2.194 2.155 2.252 0.452 16 0 "[ . 1 . 2]" 14
18 3 84 THR O 3 87 ARG N . . 2.700 3.015 2.953 3.056 0.356 15 0 "[ . 1 . 2]" 14
19 3 85 HIS O 3 88 THR H . . 1.800 2.034 1.954 2.111 0.311 5 0 "[ . 1 . 2]" 14
20 3 85 HIS O 3 88 THR N . . 2.700 2.876 2.835 2.926 0.226 9 0 "[ . 1 . 2]" 14
21 3 86 THR O 3 89 HIS H . . 1.800 2.094 1.961 2.187 0.387 16 0 "[ . 1 . 2]" 14
22 3 86 THR O 3 89 HIS N . . 2.700 2.931 2.874 3.009 0.309 7 0 "[ . 1 . 2]" 14
23 3 95 PHE O 3 106 PHE H . . 1.800 1.964 1.852 2.046 0.246 17 0 "[ . 1 . 2]" 14
24 3 95 PHE O 3 106 PHE N . . 3.000 2.887 2.859 2.912 . 0 0 "[ . 1 . 2]" 14
25 3 97 CYS H 3 104 LYS O . . 1.800 1.812 1.748 1.900 0.100 5 0 "[ . 1 . 2]" 14
26 3 97 CYS N 3 104 LYS O . . 2.700 2.783 2.715 2.889 0.189 5 0 "[ . 1 . 2]" 14
27 3 95 PHE H 3 106 PHE O . . 1.800 2.000 1.945 2.038 0.238 17 0 "[ . 1 . 2]" 14
28 3 95 PHE N 3 106 PHE O . . 3.000 2.933 2.913 2.951 . 0 0 "[ . 1 . 2]" 14
29 3 108 ARG O 3 112 LEU H . . 1.800 2.097 2.062 2.113 0.313 8 0 "[ . 1 . 2]" 14
30 3 108 ARG O 3 112 LEU N . . 2.700 3.071 3.040 3.090 0.390 8 0 "[ . 1 . 2]" 14
31 3 109 SER O 3 113 VAL H . . 1.800 1.856 1.776 1.921 0.121 1 0 "[ . 1 . 2]" 14
32 3 109 SER O 3 113 VAL N . . 2.700 2.813 2.727 2.870 0.170 17 0 "[ . 1 . 2]" 14
33 3 110 ASP O 3 114 ARG H . . 1.800 1.796 1.751 1.876 0.076 1 0 "[ . 1 . 2]" 14
34 3 110 ASP O 3 114 ARG N . . 2.700 2.784 2.727 2.872 0.172 1 0 "[ . 1 . 2]" 14
35 3 111 GLU O 3 115 HIS H . . 1.800 1.895 1.817 1.987 0.187 2 0 "[ . 1 . 2]" 14
36 3 111 GLU O 3 115 HIS N . . 2.700 2.879 2.801 2.965 0.265 2 0 "[ . 1 . 2]" 14
37 3 112 LEU O 3 116 HIS H . . 1.800 1.855 1.775 1.920 0.120 20 0 "[ . 1 . 2]" 14
38 3 112 LEU O 3 116 HIS N . . 2.700 2.864 2.778 2.931 0.231 20 0 "[ . 1 . 2]" 14
39 3 114 ARG O 3 117 ASN H . . 1.800 2.184 2.113 2.225 0.425 15 0 "[ . 1 . 2]" 14
40 3 114 ARG O 3 117 ASN N . . 2.700 2.850 2.819 2.885 0.185 16 0 "[ . 1 . 2]" 14
41 3 115 HIS O 3 118 MET H . . 1.800 2.007 1.902 2.052 0.252 20 0 "[ . 1 . 2]" 14
42 3 115 HIS O 3 118 MET N . . 2.700 2.886 2.815 2.926 0.226 15 0 "[ . 1 . 2]" 14
43 3 116 HIS O 3 119 HIS H . . 1.800 2.081 2.039 2.112 0.312 17 0 "[ . 1 . 2]" 14
44 3 116 HIS O 3 119 HIS N . . 2.700 3.032 2.960 3.060 0.360 15 0 "[ . 1 . 2]" 14
stop_
save_
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