NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
652914 |
6tl0   |
34461 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6tl0
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 49
_Distance_constraint_stats_list.Viol_count 273
_Distance_constraint_stats_list.Viol_total 626.728
_Distance_constraint_stats_list.Viol_max 0.278
_Distance_constraint_stats_list.Viol_rms 0.0484
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0205
_Distance_constraint_stats_list.Viol_average_violations_only 0.0918
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 12 LEU 4.404 0.219 17 0 "[ . 1 . 2 .]"
1 35 LEU 11.129 0.278 18 0 "[ . 1 . 2 .]"
1 36 LEU 0.018 0.018 10 0 "[ . 1 . 2 .]"
1 40 LYS 0.124 0.065 18 0 "[ . 1 . 2 .]"
1 41 ILE 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 160 PHE 0.596 0.118 13 0 "[ . 1 . 2 .]"
1 162 LEU 0.305 0.081 14 0 "[ . 1 . 2 .]"
1 173 TYR 3.891 0.188 4 0 "[ . 1 . 2 .]"
1 175 TYR 0.601 0.107 24 0 "[ . 1 . 2 .]"
1 184 VAL 4.000 0.147 13 0 "[ . 1 . 2 .]"
2 25 CYS 4.153 0.278 18 0 "[ . 1 . 2 .]"
2 26 HIS 8.896 0.188 4 0 "[ . 1 . 2 .]"
2 27 PRO 3.463 0.219 17 0 "[ . 1 . 2 .]"
2 28 LEU 8.040 0.257 24 0 "[ . 1 . 2 .]"
2 29 CYS 0.518 0.094 13 0 "[ . 1 . 2 .]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 12 LEU QD 2 27 PRO QB 2.300 . 2.300 1.564 1.539 1.621 . 0 0 "[ . 1 . 2 .]" 1
2 1 12 LEU QD 2 27 PRO HA 2.900 . 2.900 3.037 2.951 3.119 0.219 17 0 "[ . 1 . 2 .]" 1
3 1 12 LEU QD 2 28 LEU QD 2.300 . 2.300 2.313 2.105 2.432 0.132 18 0 "[ . 1 . 2 .]" 1
4 1 12 LEU QD 2 28 LEU QB 5.000 . 5.000 4.313 4.093 4.691 . 0 0 "[ . 1 . 2 .]" 1
5 1 12 LEU QD 2 28 LEU HG 5.000 . 5.000 3.728 2.795 4.873 . 0 0 "[ . 1 . 2 .]" 1
6 1 12 LEU QD 2 28 LEU HA 5.000 . 5.000 4.800 4.660 4.985 . 0 0 "[ . 1 . 2 .]" 1
7 1 35 LEU QD 2 25 CYS QB 5.000 . 5.000 5.166 5.054 5.278 0.278 18 0 "[ . 1 . 2 .]" 1
8 1 35 LEU QD 2 26 HIS HE1 2.300 . 2.300 2.274 1.939 2.347 0.047 12 0 "[ . 1 . 2 .]" 1
9 1 35 LEU QD 2 26 HIS HD2 5.000 . 5.000 4.887 4.717 5.010 0.010 18 0 "[ . 1 . 2 .]" 1
10 1 35 LEU QD 2 27 PRO QB 5.000 . 5.000 4.802 4.671 5.035 0.035 13 0 "[ . 1 . 2 .]" 1
11 1 35 LEU QD 2 28 LEU HA 5.000 . 5.000 3.783 3.504 3.986 . 0 0 "[ . 1 . 2 .]" 1
12 1 35 LEU QD 2 28 LEU QB 2.900 . 2.900 1.718 1.613 1.846 . 0 0 "[ . 1 . 2 .]" 1
13 1 35 LEU QD 2 28 LEU QD 2.300 . 2.300 2.464 2.348 2.557 0.257 24 0 "[ . 1 . 2 .]" 1
14 1 35 LEU QD 2 28 LEU HG 3.500 . 3.500 3.577 3.523 3.611 0.111 12 0 "[ . 1 . 2 .]" 1
15 1 35 LEU HA 2 28 LEU QD 5.000 . 5.000 4.572 3.896 4.867 . 0 0 "[ . 1 . 2 .]" 1
16 1 35 LEU QB 2 28 LEU QD 5.000 . 5.000 3.695 2.977 4.440 . 0 0 "[ . 1 . 2 .]" 1
17 1 35 LEU QD 2 29 CYS HA 3.500 . 3.500 3.480 3.333 3.594 0.094 13 0 "[ . 1 . 2 .]" 1
18 1 36 LEU QD 2 28 LEU QD 2.900 . 2.900 1.652 1.596 1.822 . 0 0 "[ . 1 . 2 .]" 1
19 1 36 LEU QD 2 28 LEU HG 5.000 . 5.000 3.527 2.757 4.135 . 0 0 "[ . 1 . 2 .]" 1
20 1 36 LEU HA 2 28 LEU QD 2.900 . 2.900 2.306 1.870 2.763 . 0 0 "[ . 1 . 2 .]" 1
21 1 36 LEU HA 2 28 LEU HG 5.000 . 5.000 3.729 2.059 5.018 0.018 10 0 "[ . 1 . 2 .]" 1
22 1 36 LEU QB 2 28 LEU QD 5.000 . 5.000 3.496 3.386 3.662 . 0 0 "[ . 1 . 2 .]" 1
23 1 40 LYS QE 2 28 LEU HA 3.500 . 3.500 2.716 2.410 3.158 . 0 0 "[ . 1 . 2 .]" 1
24 1 40 LYS QE 2 28 LEU QD 2.900 . 2.900 1.703 1.657 1.842 . 0 0 "[ . 1 . 2 .]" 1
25 1 40 LYS QB 2 28 LEU QD 2.900 . 2.900 2.033 1.842 2.965 0.065 18 0 "[ . 1 . 2 .]" 1
26 1 40 LYS QG 2 28 LEU QD 3.500 . 3.500 2.638 1.646 3.201 . 0 0 "[ . 1 . 2 .]" 1
27 1 41 ILE MD 2 28 LEU QD 2.900 . 2.900 1.981 1.824 2.527 . 0 0 "[ . 1 . 2 .]" 1
28 1 41 ILE MG 2 28 LEU QD 5.000 . 5.000 3.669 3.473 4.166 . 0 0 "[ . 1 . 2 .]" 1
29 1 160 PHE QD 2 28 LEU QD 5.000 . 5.000 4.137 3.889 4.460 . 0 0 "[ . 1 . 2 .]" 1
30 1 160 PHE QE 2 28 LEU QD 3.500 . 3.500 2.504 2.236 2.853 . 0 0 "[ . 1 . 2 .]" 1
31 1 160 PHE HZ 2 28 LEU QD 2.900 . 2.900 2.699 2.097 2.930 0.030 25 0 "[ . 1 . 2 .]" 1
32 1 160 PHE QE 2 28 LEU HG 5.000 . 5.000 4.636 4.026 5.118 0.118 13 0 "[ . 1 . 2 .]" 1
33 1 162 LEU QD 2 27 PRO HA 5.000 . 5.000 3.980 3.757 4.779 . 0 0 "[ . 1 . 2 .]" 1
34 1 162 LEU QD 2 27 PRO QB 2.900 . 2.900 1.975 1.844 2.751 . 0 0 "[ . 1 . 2 .]" 1
35 1 162 LEU QD 2 28 LEU QD 2.300 . 2.300 1.571 1.484 1.708 . 0 0 "[ . 1 . 2 .]" 1
36 1 162 LEU QD 2 28 LEU HG 3.500 . 3.500 2.597 1.584 3.581 0.081 14 0 "[ . 1 . 2 .]" 1
37 1 162 LEU QD 2 28 LEU QB 5.000 . 5.000 2.565 2.058 3.408 . 0 0 "[ . 1 . 2 .]" 1
38 1 162 LEU HG 2 28 LEU QD 3.500 . 3.500 3.051 2.833 3.354 . 0 0 "[ . 1 . 2 .]" 1
39 1 173 TYR QD 2 26 HIS QB 2.900 . 2.900 2.606 2.499 2.717 . 0 0 "[ . 1 . 2 .]" 1
40 1 173 TYR QE 2 26 HIS QB 3.500 . 3.500 2.135 1.942 2.296 . 0 0 "[ . 1 . 2 .]" 1
41 1 173 TYR QE 2 26 HIS HD2 2.300 . 2.300 2.055 1.901 2.299 . 0 0 "[ . 1 . 2 .]" 1
42 1 173 TYR QE 2 26 HIS HA 5.000 . 5.000 4.222 4.110 4.288 . 0 0 "[ . 1 . 2 .]" 1
43 1 173 TYR QD 2 26 HIS HD2 2.900 . 2.900 3.056 3.027 3.088 0.188 4 0 "[ . 1 . 2 .]" 1
44 1 175 TYR QE 2 26 HIS HE1 3.500 . 3.500 3.505 3.370 3.607 0.107 24 0 "[ . 1 . 2 .]" 1
45 1 175 TYR QD 2 26 HIS HE1 5.000 . 5.000 4.571 4.264 5.000 0.000 24 0 "[ . 1 . 2 .]" 1
46 1 184 VAL QG 2 26 HIS QB 2.900 . 2.900 2.999 2.972 3.047 0.147 13 0 "[ . 1 . 2 .]" 1
47 1 184 VAL QG 2 26 HIS HD2 2.300 . 2.300 1.763 1.677 1.819 . 0 0 "[ . 1 . 2 .]" 1
48 1 184 VAL QG 2 26 HIS HA 5.000 . 5.000 5.061 5.000 5.133 0.133 13 0 "[ . 1 . 2 .]" 1
49 1 184 VAL HB 2 26 HIS HD2 5.000 . 5.000 3.243 2.889 3.569 . 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 201
_Distance_constraint_stats_list.Viol_count 1472
_Distance_constraint_stats_list.Viol_total 3000.673
_Distance_constraint_stats_list.Viol_max 0.646
_Distance_constraint_stats_list.Viol_rms 0.0516
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0239
_Distance_constraint_stats_list.Viol_average_violations_only 0.0815
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 12 LEU 5.686 0.197 20 0 "[ . 1 . 2 .]"
1 13 VAL 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 14 LEU 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 15 VAL 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 16 LEU 4.285 0.189 13 0 "[ . 1 . 2 .]"
1 32 PHE 5.271 0.236 24 0 "[ . 1 . 2 .]"
1 33 LYS 0.453 0.042 2 0 "[ . 1 . 2 .]"
1 35 LEU 14.990 0.321 25 0 "[ . 1 . 2 .]"
1 36 LEU 0.453 0.042 2 0 "[ . 1 . 2 .]"
1 37 VAL 1.445 0.082 8 0 "[ . 1 . 2 .]"
1 40 LYS 9.592 0.324 21 0 "[ . 1 . 2 .]"
1 41 ILE 5.366 0.291 18 0 "[ . 1 . 2 .]"
1 42 GLN 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 62 LEU 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 159 SER 0.132 0.011 14 0 "[ . 1 . 2 .]"
1 160 PHE 20.892 0.205 6 0 "[ . 1 . 2 .]"
1 161 VAL 3.611 0.140 10 0 "[ . 1 . 2 .]"
1 162 LEU 7.585 0.185 23 0 "[ . 1 . 2 .]"
1 163 MET 0.002 0.002 21 0 "[ . 1 . 2 .]"
1 164 ASP 1.007 0.109 6 0 "[ . 1 . 2 .]"
1 171 VAL 1.059 0.074 24 0 "[ . 1 . 2 .]"
1 172 THR 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 173 TYR 11.680 0.159 20 0 "[ . 1 . 2 .]"
1 174 VAL 0.740 0.043 7 0 "[ . 1 . 2 .]"
1 175 TYR 21.439 0.321 25 0 "[ . 1 . 2 .]"
1 176 GLN 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 184 VAL 0.238 0.023 10 0 "[ . 1 . 2 .]"
1 186 ARG 1.655 0.077 2 0 "[ . 1 . 2 .]"
2 23 GLU 1.072 0.138 25 0 "[ . 1 . 2 .]"
2 24 PHE 4.199 0.264 24 0 "[ . 1 . 2 .]"
2 25 CYS 2.065 0.264 24 0 "[ . 1 . 2 .]"
2 26 HIS 1.079 0.099 24 0 "[ . 1 . 2 .]"
2 27 PRO 1.605 0.153 25 0 "[ . 1 . 2 .]"
2 28 LEU 6.449 0.203 18 0 "[ . 1 . 2 .]"
2 29 CYS 9.536 0.254 20 0 "[ . 1 . 2 .]"
2 30 GLN 8.679 0.295 13 0 "[ . 1 . 2 .]"
2 31 CYS 11.286 0.504 13 1 "[ . 1 + . 2 .]"
2 32 PRO 9.534 0.646 13 1 "[ . 1 + . 2 .]"
2 33 LYS 12.964 0.504 13 1 "[ . 1 + . 2 .]"
2 34 CYS 12.728 0.646 13 1 "[ . 1 + . 2 .]"
2 35 ALA 9.253 0.273 13 0 "[ . 1 . 2 .]"
2 36 PRO 0.265 0.096 9 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 2 23 GLU HA 2 24 PHE H 2.300 . 2.300 2.319 2.271 2.438 0.138 25 0 "[ . 1 . 2 .]" 2
2 2 23 GLU QB 2 24 PHE H 2.900 . 2.900 2.838 2.477 2.984 0.084 4 0 "[ . 1 . 2 .]" 2
3 2 24 PHE H 2 24 PHE QB 2.900 . 2.900 2.271 2.139 3.092 0.192 15 0 "[ . 1 . 2 .]" 2
4 2 24 PHE HA 2 25 CYS H 2.300 . 2.300 2.205 2.161 2.287 . 0 0 "[ . 1 . 2 .]" 2
5 2 24 PHE QB 2 25 CYS H 5.000 . 5.000 3.096 2.657 3.428 . 0 0 "[ . 1 . 2 .]" 2
6 2 24 PHE QD 2 25 CYS H 3.500 . 3.500 3.563 3.527 3.764 0.264 24 0 "[ . 1 . 2 .]" 2
7 2 24 PHE QD 2 29 CYS H 3.500 . 3.500 2.883 2.604 3.288 . 0 0 "[ . 1 . 2 .]" 2
8 2 24 PHE QE 2 29 CYS H 3.500 . 3.500 3.549 3.389 3.650 0.150 24 0 "[ . 1 . 2 .]" 2
9 2 25 CYS HA 2 25 CYS HB3 2.900 . 2.900 2.461 2.436 2.508 . 0 0 "[ . 1 . 2 .]" 2
10 2 25 CYS H 2 25 CYS HB2 2.900 . 2.900 2.461 2.341 2.549 . 0 0 "[ . 1 . 2 .]" 2
11 2 25 CYS QB 2 26 HIS HD2 3.500 . 3.500 3.301 3.007 3.573 0.073 24 0 "[ . 1 . 2 .]" 2
12 2 25 CYS HA 2 26 HIS H 3.500 . 3.500 3.513 3.477 3.532 0.032 11 0 "[ . 1 . 2 .]" 2
13 2 25 CYS QB 2 26 HIS H 3.500 . 3.500 2.337 1.970 2.488 . 0 0 "[ . 1 . 2 .]" 2
14 2 25 CYS H 2 26 HIS H 2.900 . 2.900 2.413 2.195 2.600 . 0 0 "[ . 1 . 2 .]" 2
15 2 26 HIS QB 2 26 HIS HD2 2.900 . 2.900 2.648 2.638 2.672 . 0 0 "[ . 1 . 2 .]" 2
16 2 26 HIS HE1 2 28 LEU QB 5.000 . 5.000 3.857 3.190 4.194 . 0 0 "[ . 1 . 2 .]" 2
17 2 26 HIS HD1 2 29 CYS H 5.000 . 5.000 3.801 3.596 4.054 . 0 0 "[ . 1 . 2 .]" 2
18 2 26 HIS HE1 2 29 CYS HA 3.500 . 3.500 3.437 2.556 3.599 0.099 24 0 "[ . 1 . 2 .]" 2
19 2 27 PRO HA 2 28 LEU H 2.300 . 2.300 2.204 2.166 2.282 . 0 0 "[ . 1 . 2 .]" 2
20 2 27 PRO HA 2 28 LEU QD 3.500 . 3.500 3.458 3.173 3.653 0.153 25 0 "[ . 1 . 2 .]" 2
21 2 27 PRO QB 2 28 LEU QD 2.900 . 2.900 2.508 2.044 2.840 . 0 0 "[ . 1 . 2 .]" 2
22 2 28 LEU HA 2 28 LEU QD 3.500 . 3.500 1.966 1.810 2.552 . 0 0 "[ . 1 . 2 .]" 2
23 2 28 LEU HA 2 28 LEU HG 3.500 . 3.500 3.075 2.402 3.487 . 0 0 "[ . 1 . 2 .]" 2
24 2 28 LEU H 2 28 LEU QD 3.500 . 3.500 2.314 2.097 2.496 . 0 0 "[ . 1 . 2 .]" 2
25 2 28 LEU QB 2 28 LEU QD 2.300 . 2.300 1.946 1.885 1.970 . 0 0 "[ . 1 . 2 .]" 2
26 2 28 LEU H 2 28 LEU HB2 3.500 . 3.500 3.561 3.381 3.703 0.203 18 0 "[ . 1 . 2 .]" 2
27 2 28 LEU HA 2 28 LEU HB3 2.900 . 2.900 2.480 2.356 2.617 . 0 0 "[ . 1 . 2 .]" 2
28 2 28 LEU H 2 29 CYS H 3.500 . 3.500 2.810 2.662 2.994 . 0 0 "[ . 1 . 2 .]" 2
29 2 28 LEU HA 2 29 CYS H 2.900 . 2.900 2.892 2.612 2.958 0.058 24 0 "[ . 1 . 2 .]" 2
30 2 28 LEU QD 2 30 GLN QE 2.900 . 2.900 2.973 2.920 3.064 0.164 24 0 "[ . 1 . 2 .]" 2
31 2 29 CYS H 2 29 CYS HB2 2.900 . 2.900 2.932 2.874 2.991 0.091 13 0 "[ . 1 . 2 .]" 2
32 2 29 CYS H 2 29 CYS HB3 2.900 . 2.900 2.882 2.163 2.939 0.039 24 0 "[ . 1 . 2 .]" 2
33 2 29 CYS HA 2 29 CYS HB2 2.900 . 2.900 2.611 2.373 2.632 . 0 0 "[ . 1 . 2 .]" 2
34 2 29 CYS HA 2 30 GLN H 2.300 . 2.300 2.374 2.323 2.419 0.119 9 0 "[ . 1 . 2 .]" 2
35 2 29 CYS QB 2 30 GLN H 5.000 . 5.000 4.017 4.003 4.062 . 0 0 "[ . 1 . 2 .]" 2
36 2 29 CYS HA 2 31 CYS H 2.900 . 2.900 3.065 3.011 3.154 0.254 20 0 "[ . 1 . 2 .]" 2
37 2 29 CYS QB 2 31 CYS H 5.000 . 5.000 3.789 3.657 4.285 . 0 0 "[ . 1 . 2 .]" 2
38 2 30 GLN HA 2 30 GLN HB3 2.900 . 2.900 2.520 2.483 2.575 . 0 0 "[ . 1 . 2 .]" 2
39 2 30 GLN H 2 30 GLN HA 2.900 . 2.900 2.932 2.904 2.950 0.050 13 0 "[ . 1 . 2 .]" 2
40 2 30 GLN H 2 30 GLN HB2 2.900 . 2.900 2.316 2.219 2.386 . 0 0 "[ . 1 . 2 .]" 2
41 2 30 GLN HA 2 30 GLN QG 2.300 . 2.300 2.268 2.185 2.311 0.011 2 0 "[ . 1 . 2 .]" 2
42 2 30 GLN H 2 31 CYS H 2.900 . 2.900 2.689 2.432 2.803 . 0 0 "[ . 1 . 2 .]" 2
43 2 30 GLN HA 2 31 CYS H 2.900 . 2.900 3.068 3.035 3.195 0.295 13 0 "[ . 1 . 2 .]" 2
44 2 31 CYS HA 2 31 CYS HB2 2.900 . 2.900 2.492 2.465 2.603 . 0 0 "[ . 1 . 2 .]" 2
45 2 31 CYS HA 2 31 CYS HB3 2.900 . 2.900 2.458 2.283 2.489 . 0 0 "[ . 1 . 2 .]" 2
46 2 31 CYS H 2 31 CYS HB3 2.900 . 2.900 2.356 2.287 3.037 0.137 13 0 "[ . 1 . 2 .]" 2
47 2 31 CYS HA 2 32 PRO QD 2.300 . 2.300 2.138 1.867 2.206 . 0 0 "[ . 1 . 2 .]" 2
48 2 31 CYS HA 2 32 PRO HA 5.000 . 5.000 4.427 4.334 4.440 . 0 0 "[ . 1 . 2 .]" 2
49 2 31 CYS HA 2 32 PRO QB 5.000 . 5.000 4.654 4.427 4.704 . 0 0 "[ . 1 . 2 .]" 2
50 2 31 CYS QB 2 32 PRO HA 5.000 . 5.000 4.579 4.536 4.659 . 0 0 "[ . 1 . 2 .]" 2
51 2 31 CYS QB 2 32 PRO QD 2.300 . 2.300 1.733 1.644 2.289 . 0 0 "[ . 1 . 2 .]" 2
52 2 31 CYS QB 2 33 LYS H 2.900 . 2.900 2.987 2.943 3.404 0.504 13 1 "[ . 1 + . 2 .]" 2
53 2 31 CYS QB 2 34 CYS H 2.900 . 2.900 2.892 2.316 2.974 0.074 20 0 "[ . 1 . 2 .]" 2
54 2 32 PRO HA 2 33 LYS H 3.500 . 3.500 3.534 3.519 3.561 0.061 13 0 "[ . 1 . 2 .]" 2
55 2 32 PRO QB 2 33 LYS H 2.900 . 2.900 2.631 2.557 2.700 . 0 0 "[ . 1 . 2 .]" 2
56 2 32 PRO QG 2 33 LYS H 2.900 . 2.900 1.851 1.803 1.873 . 0 0 "[ . 1 . 2 .]" 2
57 2 32 PRO QD 2 33 LYS H 2.900 . 2.900 2.569 2.471 2.678 . 0 0 "[ . 1 . 2 .]" 2
58 2 32 PRO HA 2 34 CYS H 5.000 . 5.000 4.996 4.081 5.057 0.057 12 0 "[ . 1 . 2 .]" 2
59 2 32 PRO QB 2 34 CYS H 3.500 . 3.500 3.809 3.759 4.146 0.646 13 1 "[ . 1 + . 2 .]" 2
60 2 32 PRO QG 2 34 CYS H 3.500 . 3.500 2.398 2.265 3.626 0.126 13 0 "[ . 1 . 2 .]" 2
61 2 32 PRO QD 2 34 CYS H 3.500 . 3.500 2.850 2.656 3.147 . 0 0 "[ . 1 . 2 .]" 2
62 2 33 LYS HA 2 33 LYS HB3 2.900 . 2.900 2.492 2.447 2.589 . 0 0 "[ . 1 . 2 .]" 2
63 2 33 LYS H 2 33 LYS HB2 2.900 . 2.900 2.826 2.272 2.898 . 0 0 "[ . 1 . 2 .]" 2
64 2 33 LYS HA 2 33 LYS QG 2.900 . 2.900 2.379 2.239 2.461 . 0 0 "[ . 1 . 2 .]" 2
65 2 33 LYS HA 2 33 LYS QB 2.300 . 2.300 2.382 2.350 2.446 0.146 24 0 "[ . 1 . 2 .]" 2
66 2 33 LYS HA 2 34 CYS H 3.500 . 3.500 3.454 3.341 3.473 . 0 0 "[ . 1 . 2 .]" 2
67 2 33 LYS QB 2 34 CYS H 2.900 . 2.900 2.969 2.953 2.997 0.097 10 0 "[ . 1 . 2 .]" 2
68 2 33 LYS H 2 34 CYS H 2.300 . 2.300 1.562 1.513 2.106 . 0 0 "[ . 1 . 2 .]" 2
69 2 33 LYS H 2 35 ALA H 3.500 . 3.500 3.511 3.385 3.620 0.120 13 0 "[ . 1 . 2 .]" 2
70 2 33 LYS QB 2 35 ALA MB 2.900 . 2.900 1.878 1.766 1.938 . 0 0 "[ . 1 . 2 .]" 2
71 2 33 LYS QB 2 35 ALA HA 5.000 . 5.000 4.082 3.793 4.341 . 0 0 "[ . 1 . 2 .]" 2
72 2 33 LYS QG 2 35 ALA MB 3.500 . 3.500 3.721 3.693 3.773 0.273 13 0 "[ . 1 . 2 .]" 2
73 2 33 LYS QD 2 35 ALA MB 3.500 . 3.500 2.944 2.720 3.424 . 0 0 "[ . 1 . 2 .]" 2
74 2 34 CYS H 2 35 ALA H 2.900 . 2.900 2.537 2.461 2.672 . 0 0 "[ . 1 . 2 .]" 2
75 2 34 CYS HA 2 34 CYS HB3 2.900 . 2.900 2.622 2.556 2.628 . 0 0 "[ . 1 . 2 .]" 2
76 2 34 CYS H 2 34 CYS HB2 3.500 . 3.500 3.381 3.358 3.421 . 0 0 "[ . 1 . 2 .]" 2
77 2 34 CYS HA 2 35 ALA H 2.900 . 2.900 2.966 2.935 2.985 0.085 18 0 "[ . 1 . 2 .]" 2
78 2 34 CYS QB 2 35 ALA H 5.000 . 5.000 3.699 3.671 3.739 . 0 0 "[ . 1 . 2 .]" 2
79 2 34 CYS QB 2 35 ALA MB 5.000 . 5.000 4.364 3.865 4.623 . 0 0 "[ . 1 . 2 .]" 2
80 2 34 CYS HA 2 35 ALA MB 5.000 . 5.000 4.552 4.512 4.578 . 0 0 "[ . 1 . 2 .]" 2
81 2 34 CYS HA 2 35 ALA HA 5.000 . 5.000 4.679 4.527 4.805 . 0 0 "[ . 1 . 2 .]" 2
82 2 35 ALA H 2 35 ALA HA 2.900 . 2.900 2.945 2.879 2.988 0.088 19 0 "[ . 1 . 2 .]" 2
83 2 35 ALA H 2 35 ALA MB 2.900 . 2.900 2.065 1.959 2.379 . 0 0 "[ . 1 . 2 .]" 2
84 2 35 ALA HA 2 36 PRO QD 2.300 . 2.300 2.082 1.937 2.298 . 0 0 "[ . 1 . 2 .]" 2
85 2 35 ALA MB 2 36 PRO QD 2.900 . 2.900 2.430 1.915 2.996 0.096 9 0 "[ . 1 . 2 .]" 2
86 1 12 LEU HA 1 12 LEU QD 2.900 . 2.900 1.941 1.903 1.982 . 0 0 "[ . 1 . 2 .]" 2
87 1 12 LEU HA 1 13 VAL H 2.300 . 2.300 2.235 2.223 2.242 . 0 0 "[ . 1 . 2 .]" 2
88 1 12 LEU H 1 12 LEU QD 3.500 . 3.500 3.665 3.644 3.697 0.197 20 0 "[ . 1 . 2 .]" 2
89 1 12 LEU H 1 12 LEU QB 2.300 . 2.300 2.178 2.156 2.200 . 0 0 "[ . 1 . 2 .]" 2
90 1 12 LEU QB 1 12 LEU QD 2.300 . 2.300 1.902 1.884 1.921 . 0 0 "[ . 1 . 2 .]" 2
91 1 12 LEU QD 1 162 LEU HA 3.500 . 3.500 3.562 3.528 3.590 0.090 23 0 "[ . 1 . 2 .]" 2
92 1 12 LEU QD 1 164 ASP HA 3.500 . 3.500 2.285 1.941 2.563 . 0 0 "[ . 1 . 2 .]" 2
93 1 12 LEU QD 1 164 ASP QB 2.900 . 2.900 2.549 2.213 2.779 . 0 0 "[ . 1 . 2 .]" 2
94 1 13 VAL HA 1 41 ILE MG 3.500 . 3.500 2.896 2.730 2.964 . 0 0 "[ . 1 . 2 .]" 2
95 1 14 LEU MD1 1 15 VAL H 3.500 . 3.500 2.389 2.315 2.512 . 0 0 "[ . 1 . 2 .]" 2
96 1 14 LEU QB 1 36 LEU QD 3.500 . 7.000 3.842 3.698 3.922 . 0 0 "[ . 1 . 2 .]" 2
97 1 14 LEU QD 1 36 LEU QD 2.300 . 2.300 1.922 1.819 2.039 . 0 0 "[ . 1 . 2 .]" 2
98 1 14 LEU HA 1 162 LEU HA 5.000 . 5.000 2.452 2.312 2.669 . 0 0 "[ . 1 . 2 .]" 2
99 1 14 LEU HA 1 162 LEU QD 3.500 . 3.500 1.973 1.866 2.288 . 0 0 "[ . 1 . 2 .]" 2
100 1 14 LEU MD1 1 162 LEU HA 5.000 . 5.000 3.144 2.988 3.416 . 0 0 "[ . 1 . 2 .]" 2
101 1 16 LEU QB 1 36 LEU QD 5.000 . 5.000 4.176 4.132 4.228 . 0 0 "[ . 1 . 2 .]" 2
102 1 16 LEU QD 1 36 LEU QD 3.500 . 3.500 2.910 2.848 2.990 . 0 0 "[ . 1 . 2 .]" 2
103 1 16 LEU HA 1 160 PHE HA 3.500 . 3.500 3.403 3.323 3.476 . 0 0 "[ . 1 . 2 .]" 2
104 1 16 LEU QD 1 160 PHE QD 5.000 . 5.000 3.994 3.910 4.040 . 0 0 "[ . 1 . 2 .]" 2
105 1 16 LEU QD 1 160 PHE QE 5.000 . 5.000 5.130 5.047 5.189 0.189 13 0 "[ . 1 . 2 .]" 2
106 1 16 LEU QB 1 160 PHE QB 2.900 . 2.900 2.110 2.071 2.194 . 0 0 "[ . 1 . 2 .]" 2
107 1 16 LEU QD 1 160 PHE QB 2.900 . 2.900 2.941 2.925 2.973 0.073 10 0 "[ . 1 . 2 .]" 2
108 1 32 PHE QE 1 35 LEU QD 2.900 . 2.900 3.108 3.068 3.136 0.236 24 0 "[ . 1 . 2 .]" 2
109 1 32 PHE QD 1 35 LEU QD 2.900 . 2.900 2.848 2.757 2.907 0.007 4 0 "[ . 1 . 2 .]" 2
110 1 32 PHE HZ 1 35 LEU QD 5.000 . 5.000 4.454 4.289 4.539 . 0 0 "[ . 1 . 2 .]" 2
111 1 32 PHE QD 1 35 LEU QB 3.500 . 3.500 3.324 3.192 3.439 . 0 0 "[ . 1 . 2 .]" 2
112 1 32 PHE QE 1 35 LEU QB 5.000 . 5.000 4.640 4.481 4.752 . 0 0 "[ . 1 . 2 .]" 2
113 1 32 PHE HA 1 35 LEU H 3.500 . 3.500 3.038 3.006 3.082 . 0 0 "[ . 1 . 2 .]" 2
114 1 32 PHE HA 1 35 LEU QB 2.300 . 2.300 2.178 1.978 2.261 . 0 0 "[ . 1 . 2 .]" 2
115 1 32 PHE HA 1 35 LEU QD 2.900 . 2.900 2.835 2.677 2.923 0.023 24 0 "[ . 1 . 2 .]" 2
116 1 33 LYS HA 1 36 LEU QD 3.500 . 3.500 3.513 3.440 3.542 0.042 2 0 "[ . 1 . 2 .]" 2
117 1 35 LEU HA 1 35 LEU QD 2.900 . 2.900 2.587 1.803 2.900 0.000 16 0 "[ . 1 . 2 .]" 2
118 1 35 LEU H 1 35 LEU QD 3.500 . 3.500 3.585 3.522 3.652 0.152 25 0 "[ . 1 . 2 .]" 2
119 1 35 LEU H 1 35 LEU HA 2.900 . 2.900 2.870 2.856 2.879 . 0 0 "[ . 1 . 2 .]" 2
120 1 35 LEU H 1 35 LEU QB 2.900 . 2.900 1.995 1.937 2.149 . 0 0 "[ . 1 . 2 .]" 2
121 1 35 LEU QD 1 160 PHE QB 3.500 . 7.000 5.263 5.093 5.531 . 0 0 "[ . 1 . 2 .]" 2
122 1 35 LEU QD 1 160 PHE QE 2.300 . 2.300 2.238 1.879 2.352 0.052 17 0 "[ . 1 . 2 .]" 2
123 1 35 LEU QD 1 175 TYR QD 2.900 . 2.900 2.949 2.882 3.006 0.106 5 0 "[ . 1 . 2 .]" 2
124 1 35 LEU QD 1 175 TYR QE 2.900 . 2.900 3.135 3.025 3.221 0.321 25 0 "[ . 1 . 2 .]" 2
125 1 36 LEU HA 1 37 VAL QG 3.500 . 3.500 3.190 3.073 3.487 . 0 0 "[ . 1 . 2 .]" 2
126 1 36 LEU HA 1 37 VAL H 2.300 . 2.300 2.201 2.181 2.220 . 0 0 "[ . 1 . 2 .]" 2
127 1 36 LEU QD 1 41 ILE MD 2.900 . 2.900 2.423 2.292 2.513 . 0 0 "[ . 1 . 2 .]" 2
128 1 36 LEU QD 1 62 LEU QD 2.900 . 2.900 2.266 2.222 2.362 . 0 0 "[ . 1 . 2 .]" 2
129 1 36 LEU QD 1 160 PHE QD 3.500 . 3.500 3.303 3.195 3.380 . 0 0 "[ . 1 . 2 .]" 2
130 1 36 LEU QD 1 160 PHE QE 2.900 . 2.900 2.779 2.533 2.897 . 0 0 "[ . 1 . 2 .]" 2
131 1 36 LEU QD 1 160 PHE HZ 3.500 . 3.500 2.777 2.542 2.975 . 0 0 "[ . 1 . 2 .]" 2
132 1 36 LEU QD 1 162 LEU QD 3.500 . 3.500 2.878 2.756 3.037 . 0 0 "[ . 1 . 2 .]" 2
133 1 37 VAL QG 1 40 LYS QG 3.500 . 3.500 2.277 2.132 2.988 . 0 0 "[ . 1 . 2 .]" 2
134 1 37 VAL QG 1 40 LYS QE 3.500 . 3.500 3.558 3.516 3.582 0.082 8 0 "[ . 1 . 2 .]" 2
135 1 37 VAL QG 1 40 LYS HA 5.000 . 5.000 4.264 4.117 4.406 . 0 0 "[ . 1 . 2 .]" 2
136 1 37 VAL QG 1 40 LYS QB 3.500 . 3.500 1.973 1.890 2.200 . 0 0 "[ . 1 . 2 .]" 2
137 1 40 LYS H 1 40 LYS HA 2.900 . 2.900 2.976 2.971 2.983 0.083 21 0 "[ . 1 . 2 .]" 2
138 1 40 LYS H 1 40 LYS QB 2.900 . 2.900 2.120 2.082 2.247 . 0 0 "[ . 1 . 2 .]" 2
139 1 40 LYS H 1 40 LYS QD 5.000 . 5.000 4.447 4.373 4.473 . 0 0 "[ . 1 . 2 .]" 2
140 1 40 LYS HA 1 40 LYS QD 2.900 . 2.900 1.940 1.881 2.458 . 0 0 "[ . 1 . 2 .]" 2
141 1 40 LYS H 1 40 LYS QG 5.000 . 5.000 3.493 3.434 3.755 . 0 0 "[ . 1 . 2 .]" 2
142 1 40 LYS HA 1 40 LYS QG 2.900 . 2.900 2.464 2.380 3.086 0.186 21 0 "[ . 1 . 2 .]" 2
143 1 40 LYS QE 1 40 LYS QG 2.900 . 2.900 2.312 1.997 2.395 . 0 0 "[ . 1 . 2 .]" 2
144 1 40 LYS QB 1 40 LYS QE 2.900 . 2.900 2.061 1.902 3.224 0.324 21 0 "[ . 1 . 2 .]" 2
145 1 40 LYS H 1 41 ILE H 2.300 . 2.300 2.100 2.048 2.312 0.012 18 0 "[ . 1 . 2 .]" 2
146 1 40 LYS QB 1 41 ILE MD 3.500 . 3.500 3.574 3.557 3.598 0.098 21 0 "[ . 1 . 2 .]" 2
147 1 40 LYS QE 1 41 ILE MG 5.000 . 5.000 5.140 5.093 5.291 0.291 18 0 "[ . 1 . 2 .]" 2
148 1 41 ILE HA 1 42 GLN H 2.300 . 2.300 2.208 2.188 2.214 . 0 0 "[ . 1 . 2 .]" 2
149 1 159 SER HA 1 160 PHE H 2.300 . 2.300 2.305 2.298 2.311 0.011 14 0 "[ . 1 . 2 .]" 2
150 1 160 PHE HA 1 160 PHE QD 3.500 . 3.500 3.655 3.643 3.674 0.174 13 0 "[ . 1 . 2 .]" 2
151 1 160 PHE H 1 160 PHE QD 2.900 . 2.900 2.780 2.585 2.917 0.017 18 0 "[ . 1 . 2 .]" 2
152 1 160 PHE H 1 160 PHE HA 2.900 . 2.900 2.969 2.965 2.971 0.071 12 0 "[ . 1 . 2 .]" 2
153 1 160 PHE H 1 160 PHE QB 2.900 . 2.900 2.929 2.915 2.943 0.043 18 0 "[ . 1 . 2 .]" 2
154 1 160 PHE HA 1 161 VAL H 2.300 . 2.300 2.416 2.403 2.440 0.140 10 0 "[ . 1 . 2 .]" 2
155 1 160 PHE QD 1 161 VAL H 2.900 . 2.900 2.928 2.904 2.967 0.067 13 0 "[ . 1 . 2 .]" 2
156 1 160 PHE QD 1 162 LEU H 5.000 . 5.000 4.213 4.050 4.606 . 0 0 "[ . 1 . 2 .]" 2
157 1 160 PHE QD 1 162 LEU QD 5.000 . 5.000 3.342 2.680 3.535 . 0 0 "[ . 1 . 2 .]" 2
158 1 160 PHE QE 1 162 LEU QD 2.900 . 2.900 1.736 1.582 1.851 . 0 0 "[ . 1 . 2 .]" 2
159 1 160 PHE HZ 1 162 LEU QD 2.900 . 2.900 2.917 2.676 3.085 0.185 23 0 "[ . 1 . 2 .]" 2
160 1 160 PHE QE 1 175 TYR QD 2.900 . 2.900 2.808 2.764 2.861 . 0 0 "[ . 1 . 2 .]" 2
161 1 160 PHE QE 1 175 TYR QE 2.300 . 2.300 2.175 1.977 2.313 0.013 9 0 "[ . 1 . 2 .]" 2
162 1 160 PHE QD 1 175 TYR QD 2.900 . 2.900 3.025 2.979 3.105 0.205 6 0 "[ . 1 . 2 .]" 2
163 1 160 PHE QD 1 175 TYR QE 3.500 . 3.500 3.581 3.535 3.611 0.111 16 0 "[ . 1 . 2 .]" 2
164 1 160 PHE H 1 175 TYR H 3.500 . 3.500 2.976 2.928 3.027 . 0 0 "[ . 1 . 2 .]" 2
165 1 161 VAL HA 1 162 LEU H 2.300 . 2.300 2.175 2.166 2.187 . 0 0 "[ . 1 . 2 .]" 2
166 1 161 VAL HA 1 175 TYR H 5.000 . 5.000 3.343 3.269 3.470 . 0 0 "[ . 1 . 2 .]" 2
167 1 162 LEU H 1 162 LEU HA 2.900 . 2.900 2.987 2.985 2.988 0.088 11 0 "[ . 1 . 2 .]" 2
168 1 162 LEU H 1 162 LEU QB 2.900 . 2.900 2.220 2.161 2.424 . 0 0 "[ . 1 . 2 .]" 2
169 1 162 LEU HA 1 162 LEU QD 3.500 . 3.500 2.114 1.817 2.336 . 0 0 "[ . 1 . 2 .]" 2
170 1 162 LEU H 1 162 LEU QD 5.000 . 5.000 3.379 3.100 3.468 . 0 0 "[ . 1 . 2 .]" 2
171 1 162 LEU HA 1 163 MET H 2.300 . 2.300 2.281 2.273 2.302 0.002 21 0 "[ . 1 . 2 .]" 2
172 1 162 LEU QD 1 164 ASP QB 5.000 . 5.000 5.001 4.640 5.109 0.109 6 0 "[ . 1 . 2 .]" 2
173 1 162 LEU QD 1 175 TYR QD 3.500 . 3.500 3.576 3.483 3.618 0.118 25 0 "[ . 1 . 2 .]" 2
174 1 162 LEU QD 1 175 TYR QE 2.900 . 2.900 1.853 1.793 2.020 . 0 0 "[ . 1 . 2 .]" 2
175 1 171 VAL QG 1 173 TYR QE 2.900 . 2.900 2.942 2.888 2.974 0.074 24 0 "[ . 1 . 2 .]" 2
176 1 171 VAL QG 1 173 TYR QD 2.900 . 2.900 2.569 2.428 2.780 . 0 0 "[ . 1 . 2 .]" 2
177 1 172 THR HA 1 173 TYR H 2.300 . 2.300 2.195 2.186 2.205 . 0 0 "[ . 1 . 2 .]" 2
178 1 173 TYR HA 1 174 VAL H 2.300 . 2.300 2.203 2.193 2.215 . 0 0 "[ . 1 . 2 .]" 2
179 1 173 TYR HA 1 174 VAL QG 5.000 . 5.000 3.463 3.433 3.487 . 0 0 "[ . 1 . 2 .]" 2
180 1 173 TYR H 1 174 VAL QG 5.000 . 5.000 5.030 5.014 5.043 0.043 7 0 "[ . 1 . 2 .]" 2
181 1 173 TYR H 1 173 TYR HA 2.900 . 2.900 2.980 2.976 2.984 0.084 5 0 "[ . 1 . 2 .]" 2
182 1 173 TYR H 1 173 TYR QB 2.900 . 2.900 2.224 2.215 2.232 . 0 0 "[ . 1 . 2 .]" 2
183 1 173 TYR H 1 173 TYR QD 3.500 . 3.500 3.567 3.536 3.591 0.091 7 0 "[ . 1 . 2 .]" 2
184 1 173 TYR HA 1 173 TYR QD 2.900 . 2.900 2.786 2.740 2.833 . 0 0 "[ . 1 . 2 .]" 2
185 1 173 TYR QD 1 174 VAL QG 5.000 . 5.000 4.669 4.570 4.753 . 0 0 "[ . 1 . 2 .]" 2
186 1 173 TYR QE 1 175 TYR QE 3.500 . 3.500 3.591 3.529 3.659 0.159 20 0 "[ . 1 . 2 .]" 2
187 1 173 TYR QD 1 175 TYR QE 2.300 . 2.300 2.227 1.915 2.365 0.065 20 0 "[ . 1 . 2 .]" 2
188 1 173 TYR QE 1 175 TYR QD 5.000 . 5.000 5.076 5.021 5.114 0.114 4 0 "[ . 1 . 2 .]" 2
189 1 173 TYR QD 1 175 TYR QD 5.000 . 5.000 3.822 3.703 3.903 . 0 0 "[ . 1 . 2 .]" 2
190 1 173 TYR QD 1 184 VAL MG2 2.300 . 2.300 1.805 1.763 1.832 . 0 0 "[ . 1 . 2 .]" 2
191 1 173 TYR QE 1 184 VAL MG2 2.300 . 2.300 1.910 1.860 2.061 . 0 0 "[ . 1 . 2 .]" 2
192 1 173 TYR HA 1 186 ARG HA 2.900 . 2.900 2.966 2.949 2.977 0.077 2 0 "[ . 1 . 2 .]" 2
193 1 174 VAL HA 1 175 TYR H 2.300 . 2.300 2.217 2.209 2.226 . 0 0 "[ . 1 . 2 .]" 2
194 1 175 TYR HA 1 176 GLN H 2.300 . 2.300 2.210 2.201 2.223 . 0 0 "[ . 1 . 2 .]" 2
195 1 175 TYR H 1 175 TYR QD 2.900 . 2.900 2.835 2.650 2.993 0.093 16 0 "[ . 1 . 2 .]" 2
196 1 175 TYR HA 1 175 TYR QD 2.900 . 2.900 2.509 2.358 2.636 . 0 0 "[ . 1 . 2 .]" 2
197 1 175 TYR H 1 175 TYR HA 2.900 . 2.900 2.984 2.982 2.988 0.088 18 0 "[ . 1 . 2 .]" 2
198 1 175 TYR H 1 175 TYR QB 2.900 . 2.900 2.471 2.448 2.503 . 0 0 "[ . 1 . 2 .]" 2
199 1 175 TYR QD 1 184 VAL QG 2.300 . 2.300 2.277 2.048 2.323 0.023 10 0 "[ . 1 . 2 .]" 2
200 1 175 TYR QE 1 184 VAL QG 2.300 . 2.300 2.136 1.958 2.229 . 0 0 "[ . 1 . 2 .]" 2
201 1 175 TYR HA 1 184 VAL HA 2.900 . 2.900 2.746 2.667 2.808 . 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 6
_Distance_constraint_stats_list.Viol_count 66
_Distance_constraint_stats_list.Viol_total 73.840
_Distance_constraint_stats_list.Viol_max 0.111
_Distance_constraint_stats_list.Viol_rms 0.0353
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0197
_Distance_constraint_stats_list.Viol_average_violations_only 0.0448
_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
2 25 CYS 0.164 0.034 13 0 "[ . 1 . 2 .]"
2 29 CYS 0.509 0.067 20 0 "[ . 1 . 2 .]"
2 31 CYS 2.703 0.111 23 0 "[ . 1 . 2 .]"
2 34 CYS 2.531 0.111 23 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 2 25 CYS SG 2 29 CYS SG 3.800 3.600 3.900 3.876 3.784 3.920 0.020 15 0 "[ . 1 . 2 .]" 3
2 2 25 CYS SG 2 31 CYS SG 3.800 3.600 3.900 3.863 3.684 3.928 0.028 24 0 "[ . 1 . 2 .]" 3
3 2 25 CYS SG 2 34 CYS SG 3.800 3.600 3.900 3.732 3.566 3.823 0.034 13 0 "[ . 1 . 2 .]" 3
4 2 29 CYS SG 2 31 CYS SG 3.800 3.600 3.900 3.598 3.562 3.846 0.038 20 0 "[ . 1 . 2 .]" 3
5 2 29 CYS SG 2 34 CYS SG 3.800 3.600 3.900 3.870 3.764 3.967 0.067 20 0 "[ . 1 . 2 .]" 3
6 2 31 CYS SG 2 34 CYS SG 3.800 3.600 3.900 3.513 3.489 3.753 0.111 23 0 "[ . 1 . 2 .]" 3
stop_
save_
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