NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
|
469329 |
1af8   |
cing | recoord | dress | 4-filtered-FRED | Wattos | check | violation | distance |
data_1af8
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 50
_Distance_constraint_stats_list.Viol_count 57
_Distance_constraint_stats_list.Viol_total 82.589
_Distance_constraint_stats_list.Viol_max 0.481
_Distance_constraint_stats_list.Viol_rms 0.0206
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0029
_Distance_constraint_stats_list.Viol_average_violations_only 0.0604
_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 5 LEU 0.009 0.009 21 0 "[ . 1 . 2 ]"
1 7 THR 0.332 0.088 10 0 "[ . 1 . 2 ]"
1 10 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 11 ARG 0.102 0.031 3 0 "[ . 1 . 2 ]"
1 14 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 26 LEU 0.280 0.136 14 0 "[ . 1 . 2 ]"
1 30 PHE 0.382 0.136 14 0 "[ . 1 . 2 ]"
1 31 LEU 1.978 0.481 19 0 "[ . 1 . 2 ]"
1 35 PHE 0.234 0.064 12 0 "[ . 1 . 2 ]"
1 45 LEU 0.838 0.137 14 0 "[ . 1 . 2 ]"
1 58 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 59 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 68 VAL 0.838 0.137 14 0 "[ . 1 . 2 ]"
1 71 PRO 0.234 0.064 12 0 "[ . 1 . 2 ]"
1 72 ARG 1.645 0.481 19 0 "[ . 1 . 2 ]"
1 74 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 75 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 78 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 79 ASN 0.009 0.009 21 0 "[ . 1 . 2 ]"
1 81 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 11 ARG H 1 30 PHE HZ 5.000 . 6.000 4.340 2.527 5.762 . 0 0 "[ . 1 . 2 ]" 1
2 1 11 ARG HA 1 30 PHE HZ 5.000 . 6.000 5.102 3.544 6.031 0.031 3 0 "[ . 1 . 2 ]" 1
3 1 11 ARG QB 1 30 PHE HZ 5.000 . 6.500 3.463 2.627 4.235 . 0 0 "[ . 1 . 2 ]" 1
4 1 11 ARG QG 1 30 PHE HZ 5.000 . 6.500 3.986 2.353 5.221 . 0 0 "[ . 1 . 2 ]" 1
5 1 14 LEU MD1 1 35 PHE HZ 3.300 . 4.300 3.471 3.031 3.661 . 0 0 "[ . 1 . 2 ]" 1
6 1 14 LEU MD2 1 35 PHE HZ 3.300 . 4.300 3.247 2.635 3.549 . 0 0 "[ . 1 . 2 ]" 1
7 1 35 PHE HZ 1 45 LEU MD1 4.000 . 5.000 3.625 2.057 3.997 . 0 0 "[ . 1 . 2 ]" 1
8 1 35 PHE HZ 1 45 LEU MD2 4.000 . 5.000 3.864 3.332 4.060 . 0 0 "[ . 1 . 2 ]" 1
9 1 35 PHE HZ 1 68 VAL MG1 3.300 . 4.300 3.584 2.911 3.688 . 0 0 "[ . 1 . 2 ]" 1
10 1 35 PHE HZ 1 68 VAL MG2 4.000 . 5.000 3.874 3.269 4.027 . 0 0 "[ . 1 . 2 ]" 1
11 1 35 PHE HZ 1 71 PRO HA 3.300 . 3.800 3.612 3.028 3.864 0.064 12 0 "[ . 1 . 2 ]" 1
12 1 35 PHE HZ 1 74 LEU QB 3.300 . 4.300 3.300 2.635 3.896 . 0 0 "[ . 1 . 2 ]" 1
13 1 35 PHE HZ 1 74 LEU MD1 3.300 . 4.300 2.891 1.974 3.349 . 0 0 "[ . 1 . 2 ]" 1
14 1 5 LEU QD 1 75 LEU HA 3.300 . 5.800 3.717 3.015 4.088 . 0 0 "[ . 1 . 2 ]" 1
15 1 7 THR H 1 75 LEU MD1 4.000 . 4.500 3.570 3.336 3.627 . 0 0 "[ . 1 . 2 ]" 1
16 1 7 THR H 1 75 LEU MD2 4.000 . 4.500 3.025 2.757 3.310 . 0 0 "[ . 1 . 2 ]" 1
17 1 10 LEU H 1 75 LEU MD2 5.000 . 5.500 4.411 4.182 4.504 . 0 0 "[ . 1 . 2 ]" 1
18 1 10 LEU H 1 75 LEU MD1 3.300 . 4.300 2.717 2.429 2.948 . 0 0 "[ . 1 . 2 ]" 1
19 1 31 LEU MD1 1 72 ARG H 5.000 . 5.500 4.232 3.115 4.531 . 0 0 "[ . 1 . 2 ]" 1
20 1 31 LEU MD2 1 72 ARG H 3.300 . 3.800 2.561 2.062 2.916 . 0 0 "[ . 1 . 2 ]" 1
21 1 31 LEU QB 1 72 ARG H 4.000 . 5.500 3.014 2.184 3.413 . 0 0 "[ . 1 . 2 ]" 1
22 1 31 LEU HA 1 72 ARG H 3.500 . 4.000 4.003 3.856 4.145 0.145 14 0 "[ . 1 . 2 ]" 1
23 1 31 LEU MD1 1 72 ARG QH1 5.000 . 6.000 2.765 1.917 3.995 . 0 0 "[ . 1 . 2 ]" 1
24 1 31 LEU MD2 1 72 ARG QH2 5.000 . 6.000 4.892 3.806 6.481 0.481 19 0 "[ . 1 . 2 ]" 1
25 1 31 LEU MD1 1 72 ARG HE 4.000 . 5.000 3.388 1.824 4.079 . 0 0 "[ . 1 . 2 ]" 1
26 1 10 LEU MD1 1 75 LEU H 4.000 . 5.000 3.876 2.880 4.663 . 0 0 "[ . 1 . 2 ]" 1
27 1 10 LEU MD2 1 75 LEU H 4.000 . 5.000 3.913 3.223 4.532 . 0 0 "[ . 1 . 2 ]" 1
28 1 59 SER H 1 81 ALA MB 4.000 . 5.000 3.450 2.383 4.216 . 0 0 "[ . 1 . 2 ]" 1
29 1 26 LEU MD1 1 30 PHE HB3 3.300 . 4.300 2.211 1.860 3.397 . 0 0 "[ . 1 . 2 ]" 1
30 1 26 LEU MD1 1 30 PHE HB2 3.500 . 4.500 2.778 1.864 3.647 0.136 14 0 "[ . 1 . 2 ]" 1
31 1 31 LEU MD1 1 72 ARG HA 5.000 . 6.000 3.341 2.440 3.912 . 0 0 "[ . 1 . 2 ]" 1
32 1 31 LEU MD1 1 72 ARG QD 4.000 . 5.000 2.369 1.757 3.563 0.043 23 0 "[ . 1 . 2 ]" 1
33 1 31 LEU MD2 1 72 ARG HA 3.300 . 4.300 2.739 2.327 3.343 . 0 0 "[ . 1 . 2 ]" 1
34 1 31 LEU MD2 1 72 ARG QB 4.000 . 5.000 2.774 2.321 3.371 . 0 0 "[ . 1 . 2 ]" 1
35 1 7 THR HG1 1 31 LEU MD1 3.300 . 4.800 1.957 1.712 2.597 0.088 10 0 "[ . 1 . 2 ]" 1
36 1 7 THR HG1 1 31 LEU MD2 3.300 . 4.800 2.978 2.641 3.181 . 0 0 "[ . 1 . 2 ]" 1
37 1 10 LEU HG 1 31 LEU MD2 5.000 . 6.000 4.018 3.170 4.650 . 0 0 "[ . 1 . 2 ]" 1
38 1 31 LEU MD2 1 75 LEU QB 5.000 . 7.000 4.104 3.742 4.442 . 0 0 "[ . 1 . 2 ]" 1
39 1 31 LEU MD2 1 75 LEU MD2 5.000 . 7.000 4.271 3.667 4.652 . 0 0 "[ . 1 . 2 ]" 1
40 1 45 LEU MD1 1 74 LEU QD 4.000 . 6.500 2.676 2.001 3.613 . 0 0 "[ . 1 . 2 ]" 1
41 1 45 LEU MD2 1 74 LEU QD 4.000 . 6.500 3.841 3.481 3.993 . 0 0 "[ . 1 . 2 ]" 1
42 1 45 LEU MD1 1 68 VAL MG1 3.300 . 3.800 1.812 1.663 2.291 0.137 14 0 "[ . 1 . 2 ]" 1
43 1 45 LEU MD2 1 68 VAL MG1 3.300 . 3.800 2.402 2.196 2.586 . 0 0 "[ . 1 . 2 ]" 1
44 1 45 LEU MD1 1 68 VAL MG2 5.000 . 5.500 3.722 3.381 3.921 . 0 0 "[ . 1 . 2 ]" 1
45 1 45 LEU MD2 1 68 VAL MG2 5.000 . 5.500 4.151 3.843 4.339 . 0 0 "[ . 1 . 2 ]" 1
46 1 68 VAL MG1 1 74 LEU QB 4.000 . 5.500 3.695 3.219 3.951 . 0 0 "[ . 1 . 2 ]" 1
47 1 68 VAL MG2 1 74 LEU QB 4.000 . 5.500 2.556 2.249 2.913 . 0 0 "[ . 1 . 2 ]" 1
48 1 5 LEU H 1 79 ASN HD21 5.000 . 5.500 4.019 2.828 4.815 . 0 0 "[ . 1 . 2 ]" 1
49 1 5 LEU H 1 79 ASN HD22 3.300 . 3.800 3.169 2.072 3.809 0.009 21 0 "[ . 1 . 2 ]" 1
50 1 58 VAL MG1 1 78 ILE HA 4.000 . 4.500 3.354 2.359 3.822 . 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 43
_Distance_constraint_stats_list.Viol_count 23
_Distance_constraint_stats_list.Viol_total 1071.005
_Distance_constraint_stats_list.Viol_max 2.997
_Distance_constraint_stats_list.Viol_rms 0.3008
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0432
_Distance_constraint_stats_list.Viol_average_violations_only 1.9402
_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 5 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 10 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 11 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 14 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 24 THR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 26 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 30 PHE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 31 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 35 PHE 44.625 2.997 16 23 [**-*.**********+********]
1 38 ILE 44.625 2.997 16 23 [**-*.**********+********]
1 40 TYR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 45 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 52 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 55 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 56 TYR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 68 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 69 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 71 PRO 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 74 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 82 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 10 LEU MD1 1 30 PHE QD 5.000 . 6.000 4.071 3.489 4.504 . 0 0 "[ . 1 . 2 ]" 2
2 1 10 LEU MD2 1 30 PHE QD 5.000 . 6.000 4.352 3.635 4.532 . 0 0 "[ . 1 . 2 ]" 2
3 1 24 THR MG 1 30 PHE QD 5.000 . 6.500 4.550 2.421 4.862 . 0 0 "[ . 1 . 2 ]" 2
4 1 10 LEU MD1 1 30 PHE QE 3.300 . 4.300 2.916 1.951 3.213 . 0 0 "[ . 1 . 2 ]" 2
5 1 10 LEU MD2 1 30 PHE QE 3.300 . 4.300 3.002 2.420 3.220 . 0 0 "[ . 1 . 2 ]" 2
6 1 11 ARG H 1 30 PHE QE 5.000 . 6.500 3.937 2.839 4.874 . 0 0 "[ . 1 . 2 ]" 2
7 1 35 PHE QE 1 68 VAL MG1 3.300 . 3.800 2.079 1.816 2.832 . 0 0 "[ . 1 . 2 ]" 2
8 1 35 PHE QE 1 68 VAL MG2 4.000 . 4.500 3.180 2.119 3.361 . 0 0 "[ . 1 . 2 ]" 2
9 1 35 PHE QD 1 69 ASP HA 4.000 . 4.500 3.922 3.387 4.041 . 0 0 "[ . 1 . 2 ]" 2
10 1 35 PHE QD 1 71 PRO HA 3.300 . 4.300 3.186 2.772 3.746 . 0 0 "[ . 1 . 2 ]" 2
11 1 35 PHE QD 1 40 TYR HB2 3.300 . 4.300 3.935 2.633 4.160 . 0 0 "[ . 1 . 2 ]" 2
12 1 35 PHE QD 1 40 TYR HB3 3.300 . 4.300 3.276 2.212 4.099 . 0 0 "[ . 1 . 2 ]" 2
13 1 35 PHE QD 1 45 LEU MD1 3.300 . 4.300 3.398 3.355 3.530 . 0 0 "[ . 1 . 2 ]" 2
14 1 35 PHE QD 1 45 LEU MD2 3.300 . 4.300 2.126 1.834 3.454 . 0 0 "[ . 1 . 2 ]" 2
15 1 14 LEU MD1 1 35 PHE QE 3.300 . 4.300 2.353 1.930 3.198 . 0 0 "[ . 1 . 2 ]" 2
16 1 14 LEU MD2 1 35 PHE QE 3.300 . 4.300 2.728 1.865 3.195 . 0 0 "[ . 1 . 2 ]" 2
17 1 35 PHE QE 1 45 LEU MD1 3.300 . 4.300 1.988 1.883 2.432 . 0 0 "[ . 1 . 2 ]" 2
18 1 35 PHE QE 1 45 LEU MD2 3.300 . 4.300 2.182 1.948 3.148 . 0 0 "[ . 1 . 2 ]" 2
19 1 35 PHE QE 1 74 LEU QB 4.000 . 5.000 3.723 3.232 3.997 . 0 0 "[ . 1 . 2 ]" 2
20 1 35 PHE QE 1 74 LEU QD 4.000 . 6.500 2.631 1.913 2.998 . 0 0 "[ . 1 . 2 ]" 2
21 1 40 TYR QD 1 45 LEU MD1 5.000 . 6.000 4.380 3.636 4.503 . 0 0 "[ . 1 . 2 ]" 2
22 1 40 TYR QD 1 45 LEU MD2 4.000 . 5.000 2.461 1.913 3.419 . 0 0 "[ . 1 . 2 ]" 2
23 1 40 TYR QE 1 45 LEU HA 5.000 . 6.000 3.639 2.713 5.394 . 0 0 "[ . 1 . 2 ]" 2
24 1 14 LEU MD2 1 40 TYR QE 4.000 . 5.000 3.001 1.938 3.812 . 0 0 "[ . 1 . 2 ]" 2
25 1 52 LEU QD 1 56 TYR QD 4.000 . 6.500 3.402 1.942 4.301 . 0 0 "[ . 1 . 2 ]" 2
26 1 52 LEU QD 1 56 TYR QE 4.000 . 6.500 2.719 1.847 4.239 . 0 0 "[ . 1 . 2 ]" 2
27 1 5 LEU MD1 1 56 TYR QE 3.300 . 4.300 2.396 1.874 3.193 . 0 0 "[ . 1 . 2 ]" 2
28 1 5 LEU MD2 1 56 TYR QE 3.300 . 4.300 2.273 1.820 3.106 . 0 0 "[ . 1 . 2 ]" 2
29 1 5 LEU MD2 1 56 TYR QD 4.000 . 5.000 3.224 1.930 3.758 . 0 0 "[ . 1 . 2 ]" 2
30 1 5 LEU MD1 1 56 TYR QD 4.000 . 5.000 3.607 2.393 3.744 . 0 0 "[ . 1 . 2 ]" 2
31 1 56 TYR QD 1 82 LEU QD 3.300 . 4.300 2.701 2.007 2.866 . 0 0 "[ . 1 . 2 ]" 2
32 1 30 PHE QD 1 31 LEU MD1 3.300 . 4.800 3.577 3.306 3.640 . 0 0 "[ . 1 . 2 ]" 2
33 1 30 PHE QD 1 31 LEU MD2 3.300 . 4.800 3.038 2.020 3.566 . 0 0 "[ . 1 . 2 ]" 2
34 1 30 PHE QE 1 31 LEU MD2 3.300 . 4.800 2.825 2.057 3.326 . 0 0 "[ . 1 . 2 ]" 2
35 1 30 PHE HZ 1 31 LEU MD1 3.300 . 4.300 3.363 2.738 3.668 . 0 0 "[ . 1 . 2 ]" 2
36 1 55 ARG QG 1 56 TYR QD 3.300 . 4.300 3.088 1.980 3.468 . 0 0 "[ . 1 . 2 ]" 2
37 1 26 LEU MD1 1 30 PHE QD 3.300 . 4.300 2.764 2.433 3.185 . 0 0 "[ . 1 . 2 ]" 2
38 1 26 LEU MD1 1 30 PHE QE 5.000 . 6.000 4.153 3.070 4.534 . 0 0 "[ . 1 . 2 ]" 2
39 1 35 PHE QD 1 38 ILE MD 3.300 . 4.300 6.152 4.121 7.297 2.997 16 23 [**-*.**********+********] 2
40 1 38 ILE QG 1 40 TYR QD 3.300 . 4.300 2.596 1.849 3.440 . 0 0 "[ . 1 . 2 ]" 2
41 1 38 ILE MG 1 40 TYR QD 4.000 . 5.000 3.114 1.818 3.888 . 0 0 "[ . 1 . 2 ]" 2
42 1 38 ILE MD 1 40 TYR QD 3.300 . 4.300 2.719 1.872 3.274 . 0 0 "[ . 1 . 2 ]" 2
43 1 38 ILE QG 1 40 TYR QE 4.000 . 5.000 3.230 1.975 4.033 . 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 86
_Distance_constraint_stats_list.Viol_count 269
_Distance_constraint_stats_list.Viol_total 859.413
_Distance_constraint_stats_list.Viol_max 0.539
_Distance_constraint_stats_list.Viol_rms 0.0612
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0173
_Distance_constraint_stats_list.Viol_average_violations_only 0.1331
_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 5 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 6 THR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 7 THR 0.547 0.104 14 0 "[ . 1 . 2 ]"
1 8 ASP 0.054 0.028 7 0 "[ . 1 . 2 ]"
1 9 ASP 0.196 0.106 8 0 "[ . 1 . 2 ]"
1 10 LEU 0.291 0.112 21 0 "[ . 1 . 2 ]"
1 11 ARG 0.876 0.104 14 0 "[ . 1 . 2 ]"
1 12 ARG 0.237 0.106 8 0 "[ . 1 . 2 ]"
1 13 ALA 0.332 0.112 21 0 "[ . 1 . 2 ]"
1 14 LEU 2.304 0.231 7 0 "[ . 1 . 2 ]"
1 15 VAL 0.604 0.211 7 0 "[ . 1 . 2 ]"
1 16 GLU 6.686 0.539 17 3 "[ - * 1 . + 2 ]"
1 17 CYS 2.151 0.231 7 0 "[ . 1 . 2 ]"
1 18 ALA 0.418 0.211 7 0 "[ . 1 . 2 ]"
1 19 GLY 6.539 0.539 17 3 "[ - * 1 . + 2 ]"
1 21 THR 1.287 0.118 17 0 "[ . 1 . 2 ]"
1 23 GLY 1.287 0.118 17 0 "[ . 1 . 2 ]"
1 24 THR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 26 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 31 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 34 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 38 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 40 TYR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 42 SER 0.679 0.205 6 0 "[ . 1 . 2 ]"
1 43 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 44 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 45 LEU 0.879 0.205 6 0 "[ . 1 . 2 ]"
1 46 MET 1.577 0.209 17 0 "[ . 1 . 2 ]"
1 48 THR 1.122 0.201 24 0 "[ . 1 . 2 ]"
1 49 ALA 1.473 0.209 17 0 "[ . 1 . 2 ]"
1 50 ALA 0.709 0.213 4 0 "[ . 1 . 2 ]"
1 51 ARG 0.745 0.201 24 0 "[ . 1 . 2 ]"
1 52 LEU 0.073 0.025 10 0 "[ . 1 . 2 ]"
1 53 GLU 0.709 0.213 4 0 "[ . 1 . 2 ]"
1 54 SER 1.919 0.254 2 0 "[ . 1 . 2 ]"
1 57 GLY 1.919 0.254 2 0 "[ . 1 . 2 ]"
1 62 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 63 ASP 1.777 0.223 12 0 "[ . 1 . 2 ]"
1 64 VAL 1.452 0.224 7 0 "[ . 1 . 2 ]"
1 65 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 66 GLY 1.777 0.223 12 0 "[ . 1 . 2 ]"
1 67 ARG 1.452 0.224 7 0 "[ . 1 . 2 ]"
1 68 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 70 THR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 72 ARG 0.012 0.012 19 0 "[ . 1 . 2 ]"
1 73 GLU 0.154 0.091 7 0 "[ . 1 . 2 ]"
1 74 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 75 LEU 5.861 0.322 5 0 "[ . 1 . 2 ]"
1 76 ASP 3.846 0.285 19 0 "[ . 1 . 2 ]"
1 77 LEU 2.748 0.238 13 0 "[ . 1 . 2 ]"
1 78 ILE 6.052 0.322 5 0 "[ . 1 . 2 ]"
1 79 ASN 5.003 0.285 19 0 "[ . 1 . 2 ]"
1 80 GLY 2.748 0.238 13 0 "[ . 1 . 2 ]"
1 81 ALA 0.613 0.150 24 0 "[ . 1 . 2 ]"
1 82 LEU 1.704 0.234 5 0 "[ . 1 . 2 ]"
1 83 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 84 GLU 0.441 0.150 24 0 "[ . 1 . 2 ]"
1 85 ALA 0.363 0.157 17 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 7 THR HA 1 10 LEU H 3.300 . 3.800 3.296 3.051 3.517 . 0 0 "[ . 1 . 2 ]" 3
2 1 8 ASP HA 1 11 ARG H 3.300 . 3.800 3.557 3.295 3.828 0.028 7 0 "[ . 1 . 2 ]" 3
3 1 9 ASP HA 1 12 ARG H 3.300 . 3.800 3.617 3.339 3.906 0.106 8 0 "[ . 1 . 2 ]" 3
4 1 10 LEU HA 1 13 ALA H 3.300 . 3.800 3.602 3.243 3.912 0.112 21 0 "[ . 1 . 2 ]" 3
5 1 11 ARG HA 1 14 LEU H 3.300 . 3.800 3.441 3.268 3.586 . 0 0 "[ . 1 . 2 ]" 3
6 1 12 ARG HA 1 15 VAL H 3.300 . 3.800 3.477 3.191 3.777 . 0 0 "[ . 1 . 2 ]" 3
7 1 13 ALA HA 1 16 GLU H 3.300 . 3.800 3.563 3.172 3.889 0.089 17 0 "[ . 1 . 2 ]" 3
8 1 14 LEU HA 1 17 CYS H 3.300 . 3.800 3.827 3.464 4.031 0.231 7 0 "[ . 1 . 2 ]" 3
9 1 15 VAL HA 1 18 ALA H 3.300 . 3.800 3.481 2.985 4.011 0.211 7 0 "[ . 1 . 2 ]" 3
10 1 16 GLU HA 1 19 GLY H 4.000 . 4.500 4.608 3.296 5.039 0.539 17 3 "[ - * 1 . + 2 ]" 3
11 1 42 SER HA 1 45 LEU H 3.300 . 3.800 3.661 3.429 4.005 0.205 6 0 "[ . 1 . 2 ]" 3
12 1 43 LEU HA 1 44 ALA H 3.300 . 3.800 3.501 3.452 3.558 . 0 0 "[ . 1 . 2 ]" 3
13 1 45 LEU HA 1 48 THR H 3.300 . 3.800 3.374 2.991 3.973 0.173 19 0 "[ . 1 . 2 ]" 3
14 1 46 MET HA 1 49 ALA H 3.300 . 3.800 3.795 3.388 4.009 0.209 17 0 "[ . 1 . 2 ]" 3
15 1 48 THR HA 1 51 ARG H 3.300 . 3.800 3.698 3.283 4.001 0.201 24 0 "[ . 1 . 2 ]" 3
16 1 49 ALA HA 1 52 LEU H 3.300 . 3.800 3.358 2.994 3.677 . 0 0 "[ . 1 . 2 ]" 3
17 1 50 ALA HA 1 53 GLU H 3.300 . 3.800 3.615 3.101 4.013 0.213 4 0 "[ . 1 . 2 ]" 3
18 1 54 SER HA 1 57 GLY H 3.300 . 3.800 3.715 3.063 4.054 0.254 2 0 "[ . 1 . 2 ]" 3
19 1 63 ASP HA 1 66 GLY H 3.300 . 3.800 3.681 3.045 4.023 0.223 12 0 "[ . 1 . 2 ]" 3
20 1 64 VAL HA 1 67 ARG H 3.300 . 3.800 3.722 3.294 4.024 0.224 7 0 "[ . 1 . 2 ]" 3
21 1 72 ARG HA 1 75 LEU H 3.300 . 3.800 3.539 3.345 3.732 . 0 0 "[ . 1 . 2 ]" 3
22 1 73 GLU HA 1 76 ASP H 3.300 . 3.800 3.639 3.412 3.891 0.091 7 0 "[ . 1 . 2 ]" 3
23 1 74 LEU HA 1 77 LEU H 3.300 . 3.800 3.484 3.282 3.659 . 0 0 "[ . 1 . 2 ]" 3
24 1 75 LEU HA 1 78 ILE H 3.300 . 3.800 4.044 3.939 4.122 0.322 5 0 "[ . 1 . 2 ]" 3
25 1 76 ASP HA 1 79 ASN H 3.300 . 3.800 3.907 3.510 4.085 0.285 19 0 "[ . 1 . 2 ]" 3
26 1 77 LEU HA 1 80 GLY H 3.300 . 3.800 3.881 3.583 4.038 0.238 13 0 "[ . 1 . 2 ]" 3
27 1 78 ILE HA 1 81 ALA H 3.300 . 3.800 3.531 3.197 3.905 0.105 13 0 "[ . 1 . 2 ]" 3
28 1 79 ASN HA 1 82 LEU H 3.300 . 3.800 3.740 3.451 4.034 0.234 5 0 "[ . 1 . 2 ]" 3
29 1 81 ALA HA 1 84 GLU H 3.300 . 3.800 3.669 3.448 3.950 0.150 24 0 "[ . 1 . 2 ]" 3
30 1 82 LEU HA 1 85 ALA H 3.300 . 3.800 3.495 2.942 3.957 0.157 17 0 "[ . 1 . 2 ]" 3
31 1 7 THR HA 1 11 ARG H 4.000 . 4.500 4.488 4.103 4.604 0.104 14 0 "[ . 1 . 2 ]" 3
32 1 11 ARG HA 1 15 VAL H 4.000 . 4.500 4.473 4.334 4.532 0.032 13 0 "[ . 1 . 2 ]" 3
33 1 12 ARG HA 1 16 GLU H 4.000 . 4.500 4.243 3.785 4.520 0.020 15 0 "[ . 1 . 2 ]" 3
34 1 42 SER HA 1 46 MET H 4.000 . 4.500 4.256 3.248 4.564 0.064 3 0 "[ . 1 . 2 ]" 3
35 1 48 THR HA 1 52 LEU H 4.000 . 4.500 4.434 4.244 4.525 0.025 10 0 "[ . 1 . 2 ]" 3
36 1 45 LEU HA 1 49 ALA H 4.000 . 4.500 3.973 3.221 4.421 . 0 0 "[ . 1 . 2 ]" 3
37 1 72 ARG HA 1 76 ASP H 4.000 . 4.500 4.210 3.901 4.512 0.012 19 0 "[ . 1 . 2 ]" 3
38 1 75 LEU HA 1 79 ASN H 4.000 . 4.500 4.013 3.699 4.383 . 0 0 "[ . 1 . 2 ]" 3
39 1 78 ILE HA 1 82 LEU H 4.000 . 4.500 4.327 4.069 4.518 0.018 9 0 "[ . 1 . 2 ]" 3
40 1 7 THR HA 1 10 LEU QB 3.300 . 4.300 2.882 2.044 3.665 . 0 0 "[ . 1 . 2 ]" 3
41 1 8 ASP HA 1 11 ARG HB2 3.300 . 3.800 3.075 2.370 3.819 0.019 21 0 "[ . 1 . 2 ]" 3
42 1 11 ARG HA 1 14 LEU HB3 4.000 . 4.500 4.413 4.113 4.538 0.038 20 0 "[ . 1 . 2 ]" 3
43 1 12 ARG HA 1 15 VAL HB 3.300 . 3.800 2.923 2.727 3.268 . 0 0 "[ . 1 . 2 ]" 3
44 1 13 ALA HA 1 16 GLU QB 3.300 . 4.300 2.910 2.328 3.488 . 0 0 "[ . 1 . 2 ]" 3
45 1 42 SER HA 1 45 LEU QB 3.300 . 4.800 4.259 3.418 4.397 . 0 0 "[ . 1 . 2 ]" 3
46 1 45 LEU HA 1 48 THR HB 3.300 . 3.800 2.954 2.149 3.717 . 0 0 "[ . 1 . 2 ]" 3
47 1 49 ALA HA 1 52 LEU QB 3.300 . 4.300 2.671 2.081 3.382 . 0 0 "[ . 1 . 2 ]" 3
48 1 62 ASP HA 1 65 ALA MB 3.300 . 4.800 3.154 2.612 3.771 . 0 0 "[ . 1 . 2 ]" 3
49 1 64 VAL HA 1 67 ARG QB 4.000 . 5.000 3.734 3.161 4.526 . 0 0 "[ . 1 . 2 ]" 3
50 1 72 ARG HA 1 75 LEU HB3 2.800 . 3.300 3.030 2.637 3.215 . 0 0 "[ . 1 . 2 ]" 3
51 1 72 ARG HA 1 75 LEU HB2 4.000 2.500 4.500 3.620 3.083 4.051 . 0 0 "[ . 1 . 2 ]" 3
52 1 73 GLU HA 1 76 ASP QB 3.300 . 4.300 3.018 2.567 3.918 . 0 0 "[ . 1 . 2 ]" 3
53 1 74 LEU HA 1 77 LEU QB 3.300 . 4.300 2.480 2.155 2.993 . 0 0 "[ . 1 . 2 ]" 3
54 1 75 LEU HA 1 78 ILE HB 3.300 . 4.300 3.962 3.543 4.245 . 0 0 "[ . 1 . 2 ]" 3
55 1 78 ILE HA 1 81 ALA MB 3.300 . 4.300 2.689 2.268 3.242 . 0 0 "[ . 1 . 2 ]" 3
56 1 80 GLY QA 1 83 ALA MB 3.300 . 4.300 2.516 2.110 2.819 . 0 0 "[ . 1 . 2 ]" 3
57 1 81 ALA HA 1 84 GLU QB 3.300 . 4.300 3.371 2.805 3.823 . 0 0 "[ . 1 . 2 ]" 3
58 1 82 LEU HA 1 85 ALA MB 4.000 . 5.000 2.658 2.004 3.500 . 0 0 "[ . 1 . 2 ]" 3
59 1 81 ALA H 1 83 ALA H 4.000 . 5.000 4.004 3.635 4.327 . 0 0 "[ . 1 . 2 ]" 3
60 1 11 ARG HA 1 14 LEU MD1 4.000 . 4.500 2.970 2.409 3.612 . 0 0 "[ . 1 . 2 ]" 3
61 1 12 ARG HA 1 15 VAL QG 4.000 . 6.500 2.702 1.973 3.147 . 0 0 "[ . 1 . 2 ]" 3
62 1 65 ALA HA 1 68 VAL MG1 3.300 . 4.800 3.495 2.765 3.844 . 0 0 "[ . 1 . 2 ]" 3
63 1 65 ALA HA 1 68 VAL MG2 3.300 . 4.800 3.907 3.779 4.003 . 0 0 "[ . 1 . 2 ]" 3
64 1 42 SER HA 1 45 LEU MD1 4.000 . 5.000 2.819 2.204 4.243 . 0 0 "[ . 1 . 2 ]" 3
65 1 42 SER HA 1 45 LEU MD2 4.000 . 5.000 2.251 1.804 2.570 . 0 0 "[ . 1 . 2 ]" 3
66 1 70 THR H 1 73 GLU QB 3.300 . 4.300 3.331 2.981 3.765 . 0 0 "[ . 1 . 2 ]" 3
67 1 21 THR HA 1 23 GLY H 3.300 . 4.300 3.642 3.279 4.414 0.114 15 0 "[ . 1 . 2 ]" 3
68 1 68 VAL HA 1 70 THR H 4.000 . 4.500 3.591 3.283 3.891 . 0 0 "[ . 1 . 2 ]" 3
69 1 21 THR HB 1 23 GLY H 3.300 . 4.300 4.346 4.296 4.418 0.118 17 0 "[ . 1 . 2 ]" 3
70 1 68 VAL MG2 1 70 THR H 4.000 . 4.500 2.469 1.972 3.106 . 0 0 "[ . 1 . 2 ]" 3
71 1 38 ILE MD 1 40 TYR QE 4.000 . 8.000 2.346 1.821 5.154 . 0 0 "[ . 1 . 2 ]" 3
72 1 6 THR H 1 9 ASP HB2 3.300 . 3.800 2.425 1.996 3.284 . 0 0 "[ . 1 . 2 ]" 3
73 1 6 THR H 1 9 ASP HB3 3.300 . 3.800 2.935 2.405 3.741 . 0 0 "[ . 1 . 2 ]" 3
74 1 5 LEU MD1 1 9 ASP HB3 3.300 . 4.800 2.870 1.876 3.753 . 0 0 "[ . 1 . 2 ]" 3
75 1 5 LEU MD2 1 9 ASP HB3 4.000 . 5.500 3.677 2.501 4.430 . 0 0 "[ . 1 . 2 ]" 3
76 1 5 LEU MD1 1 9 ASP HB2 3.300 . 4.800 3.502 2.712 3.963 . 0 0 "[ . 1 . 2 ]" 3
77 1 5 LEU MD2 1 9 ASP HB2 4.000 . 5.500 4.088 2.096 4.703 . 0 0 "[ . 1 . 2 ]" 3
78 1 10 LEU MD2 1 14 LEU MD1 4.000 . 5.500 2.959 1.758 3.901 0.042 22 0 "[ . 1 . 2 ]" 3
79 1 24 THR MG 1 26 LEU MD1 4.000 . 5.500 2.784 1.847 3.746 . 0 0 "[ . 1 . 2 ]" 3
80 1 31 LEU MD2 1 34 ARG HB3 4.000 . 5.000 3.988 3.908 4.071 . 0 0 "[ . 1 . 2 ]" 3
81 1 31 LEU MD2 1 34 ARG HB2 4.000 . 5.000 3.740 3.339 3.993 . 0 0 "[ . 1 . 2 ]" 3
82 1 31 LEU MD2 1 34 ARG QG 5.000 . 6.500 4.256 3.517 4.834 . 0 0 "[ . 1 . 2 ]" 3
83 1 75 LEU MD1 1 79 ASN QD 3.300 . 4.800 3.245 3.074 3.435 . 0 0 "[ . 1 . 2 ]" 3
84 1 75 LEU MD2 1 79 ASN QD 3.300 . 4.800 3.197 2.965 3.442 . 0 0 "[ . 1 . 2 ]" 3
85 1 68 VAL MG2 1 73 GLU QG 3.300 . 4.800 3.228 2.904 3.492 . 0 0 "[ . 1 . 2 ]" 3
86 1 68 VAL MG2 1 74 LEU H 4.000 . 5.000 2.824 2.425 3.194 . 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 187
_Distance_constraint_stats_list.Viol_count 57
_Distance_constraint_stats_list.Viol_total 230.689
_Distance_constraint_stats_list.Viol_max 0.716
_Distance_constraint_stats_list.Viol_rms 0.0240
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0021
_Distance_constraint_stats_list.Viol_average_violations_only 0.1686
_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 2 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 3 THR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 4 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 5 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 6 THR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 7 THR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 8 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 9 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 10 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 11 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 12 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 13 ALA 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 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 17 CYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 18 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 20 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 21 THR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 22 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 24 THR 0.442 0.058 24 0 "[ . 1 . 2 ]"
1 25 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 27 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 29 ASP 0.020 0.016 13 0 "[ . 1 . 2 ]"
1 30 PHE 0.355 0.206 5 0 "[ . 1 . 2 ]"
1 31 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 32 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 33 LEU 2.735 0.716 5 1 "[ + 1 . 2 ]"
1 34 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 35 PHE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 36 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 37 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 38 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 40 TYR 0.365 0.299 3 0 "[ . 1 . 2 ]"
1 41 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 42 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 43 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 44 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 45 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 46 MET 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 47 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 48 THR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 49 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 50 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 51 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 52 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 53 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 54 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 55 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 56 TYR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 58 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 59 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 62 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 64 VAL 5.694 0.250 6 0 "[ . 1 . 2 ]"
1 65 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 68 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 69 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 70 THR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 72 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 73 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 74 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 75 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 76 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 77 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 78 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 79 ASN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 81 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 82 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 83 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 84 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 85 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 86 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 3 THR H 1 3 THR HA 4.000 2.500 4.500 2.930 2.887 2.963 . 0 0 "[ . 1 . 2 ]" 4
2 1 4 LEU H 1 4 LEU HA 4.000 2.500 4.500 2.932 2.890 2.961 . 0 0 "[ . 1 . 2 ]" 4
3 1 5 LEU H 1 5 LEU HA 4.000 2.500 4.500 2.929 2.910 2.953 . 0 0 "[ . 1 . 2 ]" 4
4 1 8 ASP H 1 8 ASP HA 2.800 . 3.300 2.807 2.788 2.824 . 0 0 "[ . 1 . 2 ]" 4
5 1 9 ASP H 1 9 ASP HA 2.800 . 3.300 2.839 2.816 2.863 . 0 0 "[ . 1 . 2 ]" 4
6 1 10 LEU H 1 10 LEU HA 2.800 . 3.300 2.806 2.771 2.834 . 0 0 "[ . 1 . 2 ]" 4
7 1 11 ARG H 1 11 ARG HA 2.800 . 3.300 2.823 2.787 2.893 . 0 0 "[ . 1 . 2 ]" 4
8 1 12 ARG H 1 12 ARG HA 2.800 . 3.300 2.799 2.770 2.837 . 0 0 "[ . 1 . 2 ]" 4
9 1 13 ALA H 1 13 ALA HA 2.800 . 3.300 2.877 2.813 2.905 . 0 0 "[ . 1 . 2 ]" 4
10 1 14 LEU H 1 14 LEU HA 2.800 . 3.300 2.875 2.792 2.909 . 0 0 "[ . 1 . 2 ]" 4
11 1 15 VAL H 1 15 VAL HA 2.800 . 3.300 2.902 2.869 2.921 . 0 0 "[ . 1 . 2 ]" 4
12 1 16 GLU H 1 16 GLU HA 2.800 . 3.300 2.811 2.792 2.848 . 0 0 "[ . 1 . 2 ]" 4
13 1 25 ASP H 1 25 ASP HA 2.800 . 3.200 2.938 2.902 2.961 . 0 0 "[ . 1 . 2 ]" 4
14 1 27 SER H 1 27 SER HA 2.800 . 3.300 2.924 2.788 2.962 . 0 0 "[ . 1 . 2 ]" 4
15 1 35 PHE H 1 35 PHE HA 2.800 . 3.200 2.843 2.728 2.943 . 0 0 "[ . 1 . 2 ]" 4
16 1 36 GLU H 1 36 GLU HA 2.800 . 3.300 2.900 2.774 2.946 . 0 0 "[ . 1 . 2 ]" 4
17 1 40 TYR H 1 40 TYR HA 2.800 . 3.300 2.897 2.802 2.960 . 0 0 "[ . 1 . 2 ]" 4
18 1 42 SER H 1 42 SER HA 2.800 . 3.300 2.781 2.343 2.891 . 0 0 "[ . 1 . 2 ]" 4
19 1 43 LEU H 1 43 LEU HA 2.800 . 3.300 2.836 2.791 2.925 . 0 0 "[ . 1 . 2 ]" 4
20 1 44 ALA H 1 44 ALA HA 2.800 . 3.300 2.873 2.810 2.920 . 0 0 "[ . 1 . 2 ]" 4
21 1 46 MET H 1 46 MET HA 2.800 . 3.300 2.858 2.795 2.914 . 0 0 "[ . 1 . 2 ]" 4
22 1 47 GLU H 1 47 GLU HA 2.800 . 3.300 2.854 2.809 2.887 . 0 0 "[ . 1 . 2 ]" 4
23 1 48 THR H 1 48 THR HA 2.800 . 3.300 2.825 2.795 2.868 . 0 0 "[ . 1 . 2 ]" 4
24 1 49 ALA H 1 49 ALA HA 2.800 . 3.300 2.847 2.799 2.887 . 0 0 "[ . 1 . 2 ]" 4
25 1 50 ALA H 1 50 ALA HA 2.800 . 3.300 2.835 2.778 2.894 . 0 0 "[ . 1 . 2 ]" 4
26 1 51 ARG H 1 51 ARG HA 3.300 2.300 3.800 2.866 2.807 2.923 . 0 0 "[ . 1 . 2 ]" 4
27 1 52 LEU H 1 52 LEU HA 2.800 . 3.300 2.869 2.812 2.922 . 0 0 "[ . 1 . 2 ]" 4
28 1 53 GLU H 1 53 GLU HA 2.800 . 3.300 2.863 2.782 2.923 . 0 0 "[ . 1 . 2 ]" 4
29 1 64 VAL H 1 64 VAL HA 2.800 . 3.300 2.830 2.763 2.876 . 0 0 "[ . 1 . 2 ]" 4
30 1 65 ALA H 1 65 ALA HA 2.800 . 3.300 2.870 2.801 2.930 . 0 0 "[ . 1 . 2 ]" 4
31 1 72 ARG H 1 72 ARG HA 2.800 . 3.200 2.802 2.777 2.847 . 0 0 "[ . 1 . 2 ]" 4
32 1 73 GLU H 1 73 GLU HA 2.800 . 3.200 2.849 2.807 2.874 . 0 0 "[ . 1 . 2 ]" 4
33 1 74 LEU H 1 74 LEU HA 2.800 . 3.200 2.806 2.761 2.841 . 0 0 "[ . 1 . 2 ]" 4
34 1 75 LEU H 1 75 LEU HA 2.800 . 3.200 2.819 2.784 2.857 . 0 0 "[ . 1 . 2 ]" 4
35 1 76 ASP H 1 76 ASP HA 2.800 . 3.200 2.828 2.785 2.855 . 0 0 "[ . 1 . 2 ]" 4
36 1 77 LEU H 1 77 LEU HA 2.800 . 3.200 2.869 2.814 2.909 . 0 0 "[ . 1 . 2 ]" 4
37 1 78 ILE H 1 78 ILE HA 2.800 . 3.200 2.829 2.770 2.872 . 0 0 "[ . 1 . 2 ]" 4
38 1 79 ASN H 1 79 ASN HA 2.800 . 3.200 2.804 2.760 2.856 . 0 0 "[ . 1 . 2 ]" 4
39 1 81 ALA H 1 81 ALA HA 2.800 . 3.200 2.827 2.788 2.874 . 0 0 "[ . 1 . 2 ]" 4
40 1 82 LEU H 1 82 LEU HA 2.800 . 3.200 2.862 2.812 2.918 . 0 0 "[ . 1 . 2 ]" 4
41 1 83 ALA H 1 83 ALA HA 2.800 . 3.200 2.830 2.804 2.879 . 0 0 "[ . 1 . 2 ]" 4
42 1 84 GLU H 1 84 GLU HA 2.800 . 3.200 2.886 2.809 2.962 . 0 0 "[ . 1 . 2 ]" 4
43 1 85 ALA H 1 85 ALA HA 2.800 . 3.200 2.888 2.806 2.959 . 0 0 "[ . 1 . 2 ]" 4
44 1 86 ALA H 1 86 ALA HA 2.800 . 3.200 2.780 2.298 2.960 . 0 0 "[ . 1 . 2 ]" 4
45 1 2 ALA H 1 2 ALA MB 3.300 . 4.300 2.487 2.252 2.667 . 0 0 "[ . 1 . 2 ]" 4
46 1 3 THR H 1 3 THR HB 3.300 . 3.800 2.972 2.622 3.229 . 0 0 "[ . 1 . 2 ]" 4
47 1 4 LEU H 1 4 LEU QB 3.300 . 4.300 2.606 2.130 3.363 . 0 0 "[ . 1 . 2 ]" 4
48 1 5 LEU H 1 5 LEU QB 3.300 . 4.300 2.336 2.157 3.168 . 0 0 "[ . 1 . 2 ]" 4
49 1 7 THR H 1 7 THR HB 3.300 . 3.800 2.622 2.489 2.734 . 0 0 "[ . 1 . 2 ]" 4
50 1 8 ASP H 1 8 ASP QB 3.300 . 4.300 2.327 2.143 2.581 . 0 0 "[ . 1 . 2 ]" 4
51 1 9 ASP H 1 9 ASP HB3 2.800 . 3.300 2.808 2.627 3.080 . 0 0 "[ . 1 . 2 ]" 4
52 1 9 ASP H 1 9 ASP HB2 2.800 . 3.300 2.353 2.174 2.509 . 0 0 "[ . 1 . 2 ]" 4
53 1 10 LEU H 1 10 LEU QB 3.300 . 4.300 2.189 2.080 2.294 . 0 0 "[ . 1 . 2 ]" 4
54 1 11 ARG H 1 11 ARG HB3 2.800 . 3.300 2.988 2.848 3.066 . 0 0 "[ . 1 . 2 ]" 4
55 1 11 ARG H 1 11 ARG HB2 2.800 . 3.300 2.183 2.135 2.371 . 0 0 "[ . 1 . 2 ]" 4
56 1 12 ARG H 1 12 ARG HB3 3.300 . 3.800 3.188 2.588 3.593 . 0 0 "[ . 1 . 2 ]" 4
57 1 12 ARG H 1 12 ARG HB2 3.300 . 3.800 2.398 2.095 3.605 . 0 0 "[ . 1 . 2 ]" 4
58 1 13 ALA H 1 13 ALA MB 3.300 . 4.300 2.230 2.153 2.285 . 0 0 "[ . 1 . 2 ]" 4
59 1 14 LEU H 1 14 LEU HB3 4.000 . 4.500 3.508 3.463 3.540 . 0 0 "[ . 1 . 2 ]" 4
60 1 14 LEU H 1 14 LEU HB2 2.800 . 3.300 2.209 2.176 2.253 . 0 0 "[ . 1 . 2 ]" 4
61 1 15 VAL H 1 15 VAL HB 3.300 . 3.800 2.572 2.540 2.612 . 0 0 "[ . 1 . 2 ]" 4
62 1 16 GLU H 1 16 GLU QB 2.800 . 3.800 2.207 2.066 2.320 . 0 0 "[ . 1 . 2 ]" 4
63 1 17 CYS H 1 17 CYS HB3 4.000 . 4.500 3.571 3.491 3.643 . 0 0 "[ . 1 . 2 ]" 4
64 1 17 CYS H 1 17 CYS HB2 2.800 . 3.300 2.372 2.215 2.608 . 0 0 "[ . 1 . 2 ]" 4
65 1 18 ALA H 1 18 ALA MB 3.300 . 4.300 2.341 2.133 2.701 . 0 0 "[ . 1 . 2 ]" 4
66 1 21 THR H 1 21 THR HB 4.000 . 4.500 3.513 2.994 3.727 . 0 0 "[ . 1 . 2 ]" 4
67 1 22 ASP H 1 22 ASP QB 3.300 . 4.300 2.626 2.295 3.021 . 0 0 "[ . 1 . 2 ]" 4
68 1 24 THR H 1 24 THR HB 3.300 . 3.800 3.480 2.506 3.858 0.058 24 0 "[ . 1 . 2 ]" 4
69 1 25 ASP H 1 25 ASP QB 3.300 . 4.300 2.643 2.217 3.229 . 0 0 "[ . 1 . 2 ]" 4
70 1 29 ASP H 1 29 ASP HB3 4.000 . 4.500 3.583 2.819 4.115 . 0 0 "[ . 1 . 2 ]" 4
71 1 29 ASP H 1 29 ASP HB2 2.800 . 3.300 2.832 2.197 3.316 0.016 13 0 "[ . 1 . 2 ]" 4
72 1 30 PHE H 1 30 PHE HB3 2.800 . 3.300 3.154 2.682 3.506 0.206 5 0 "[ . 1 . 2 ]" 4
73 1 30 PHE H 1 30 PHE HB2 4.000 . 4.500 3.886 3.661 4.160 . 0 0 "[ . 1 . 2 ]" 4
74 1 31 LEU H 1 31 LEU QB 2.800 . 3.800 2.655 2.407 3.148 . 0 0 "[ . 1 . 2 ]" 4
75 1 32 ASP H 1 32 ASP HB3 4.000 . 4.500 3.770 3.511 4.012 . 0 0 "[ . 1 . 2 ]" 4
76 1 32 ASP H 1 32 ASP HB2 2.800 . 3.300 2.707 2.240 3.184 . 0 0 "[ . 1 . 2 ]" 4
77 1 33 LEU H 1 33 LEU QB 3.300 . 4.300 2.971 2.564 3.521 . 0 0 "[ . 1 . 2 ]" 4
78 1 34 ARG H 1 34 ARG HB3 3.300 . 4.300 2.790 2.542 3.551 . 0 0 "[ . 1 . 2 ]" 4
79 1 34 ARG H 1 34 ARG HB2 3.300 . 4.300 2.601 2.187 3.517 . 0 0 "[ . 1 . 2 ]" 4
80 1 35 PHE H 1 35 PHE HB2 2.700 . 3.200 2.272 2.165 2.553 . 0 0 "[ . 1 . 2 ]" 4
81 1 35 PHE H 1 35 PHE HB3 4.000 . 4.500 3.545 3.478 3.631 . 0 0 "[ . 1 . 2 ]" 4
82 1 36 GLU H 1 36 GLU QB 3.300 . 4.300 2.356 2.075 2.854 . 0 0 "[ . 1 . 2 ]" 4
83 1 37 ASP H 1 37 ASP HB2 3.300 . 3.800 2.814 2.150 3.512 . 0 0 "[ . 1 . 2 ]" 4
84 1 37 ASP H 1 37 ASP HB3 3.300 . 3.800 2.976 2.645 3.589 . 0 0 "[ . 1 . 2 ]" 4
85 1 38 ILE H 1 38 ILE HB 3.300 . 3.800 3.103 2.353 3.727 . 0 0 "[ . 1 . 2 ]" 4
86 1 40 TYR H 1 40 TYR HB2 2.800 . 3.300 2.356 2.086 3.599 0.299 3 0 "[ . 1 . 2 ]" 4
87 1 40 TYR H 1 40 TYR HB3 3.300 . 3.800 3.458 2.473 3.866 0.066 8 0 "[ . 1 . 2 ]" 4
88 1 41 ASP H 1 41 ASP QB 3.300 . 4.300 2.760 2.461 3.199 . 0 0 "[ . 1 . 2 ]" 4
89 1 42 SER H 1 42 SER QB 3.300 . 4.300 2.930 2.166 3.550 . 0 0 "[ . 1 . 2 ]" 4
90 1 43 LEU H 1 43 LEU QB 3.300 . 4.300 2.239 2.067 2.563 . 0 0 "[ . 1 . 2 ]" 4
91 1 45 LEU H 1 45 LEU HB3 3.300 . 3.800 2.654 2.294 2.900 . 0 0 "[ . 1 . 2 ]" 4
92 1 45 LEU H 1 45 LEU HB2 4.000 . 4.500 3.620 3.565 3.671 . 0 0 "[ . 1 . 2 ]" 4
93 1 46 MET H 1 46 MET HB3 3.300 . 3.800 2.718 2.556 3.086 . 0 0 "[ . 1 . 2 ]" 4
94 1 46 MET H 1 46 MET HB2 3.300 . 3.800 2.447 2.140 2.676 . 0 0 "[ . 1 . 2 ]" 4
95 1 47 GLU H 1 47 GLU QB 3.300 . 4.300 2.238 2.087 2.400 . 0 0 "[ . 1 . 2 ]" 4
96 1 49 ALA H 1 49 ALA MB 3.300 . 4.300 2.229 2.151 2.267 . 0 0 "[ . 1 . 2 ]" 4
97 1 50 ALA H 1 50 ALA MB 3.300 . 4.300 2.204 2.141 2.257 . 0 0 "[ . 1 . 2 ]" 4
98 1 51 ARG H 1 51 ARG QB 3.300 . 4.300 2.272 2.144 2.484 . 0 0 "[ . 1 . 2 ]" 4
99 1 53 GLU H 1 53 GLU QB 3.300 . 4.300 2.334 2.085 2.736 . 0 0 "[ . 1 . 2 ]" 4
100 1 54 SER H 1 54 SER QB 3.300 . 4.300 2.478 2.214 2.892 . 0 0 "[ . 1 . 2 ]" 4
101 1 55 ARG H 1 55 ARG QB 3.300 . 4.300 2.406 2.181 2.827 . 0 0 "[ . 1 . 2 ]" 4
102 1 56 TYR H 1 56 TYR HB3 4.000 . 4.500 3.605 3.506 3.759 . 0 0 "[ . 1 . 2 ]" 4
103 1 56 TYR H 1 56 TYR HB2 2.800 . 3.300 2.441 2.211 2.731 . 0 0 "[ . 1 . 2 ]" 4
104 1 58 VAL H 1 58 VAL HB 4.000 . 4.500 2.669 2.246 3.166 . 0 0 "[ . 1 . 2 ]" 4
105 1 59 SER H 1 59 SER QB 3.300 . 4.300 2.773 2.167 3.453 . 0 0 "[ . 1 . 2 ]" 4
106 1 62 ASP H 1 62 ASP HB3 4.000 . 4.500 3.553 3.432 3.688 . 0 0 "[ . 1 . 2 ]" 4
107 1 62 ASP H 1 62 ASP HB2 2.800 . 3.300 2.301 2.167 2.512 . 0 0 "[ . 1 . 2 ]" 4
108 1 64 VAL H 1 64 VAL HB 2.800 . 3.300 2.538 2.447 2.608 . 0 0 "[ . 1 . 2 ]" 4
109 1 65 ALA H 1 65 ALA MB 2.800 . 3.800 2.220 2.131 2.323 . 0 0 "[ . 1 . 2 ]" 4
110 1 68 VAL H 1 68 VAL HB 3.300 . 3.800 2.710 2.544 3.039 . 0 0 "[ . 1 . 2 ]" 4
111 1 69 ASP H 1 69 ASP QB 3.300 . 4.300 2.441 2.230 2.836 . 0 0 "[ . 1 . 2 ]" 4
112 1 72 ARG H 1 72 ARG HB3 3.300 . 3.800 2.819 2.530 2.981 . 0 0 "[ . 1 . 2 ]" 4
113 1 72 ARG H 1 72 ARG HB2 3.300 . 3.800 2.312 2.198 2.548 . 0 0 "[ . 1 . 2 ]" 4
114 1 73 GLU H 1 73 GLU QB 3.300 . 4.300 2.243 2.050 2.288 . 0 0 "[ . 1 . 2 ]" 4
115 1 74 LEU H 1 74 LEU QB 3.300 . 4.300 2.182 2.057 2.604 . 0 0 "[ . 1 . 2 ]" 4
116 1 77 LEU H 1 77 LEU QB 3.300 . 4.300 2.227 2.054 2.341 . 0 0 "[ . 1 . 2 ]" 4
117 1 78 ILE H 1 78 ILE HB 3.300 . 3.800 2.581 2.500 2.621 . 0 0 "[ . 1 . 2 ]" 4
118 1 79 ASN H 1 79 ASN HB3 2.800 . 3.300 2.878 2.614 3.098 . 0 0 "[ . 1 . 2 ]" 4
119 1 79 ASN H 1 79 ASN HB2 3.300 . 3.800 2.253 2.103 2.473 . 0 0 "[ . 1 . 2 ]" 4
120 1 75 LEU H 1 75 LEU HB3 2.800 . 3.300 2.537 2.460 2.610 . 0 0 "[ . 1 . 2 ]" 4
121 1 75 LEU H 1 75 LEU HB2 2.800 . 3.300 2.543 2.482 2.624 . 0 0 "[ . 1 . 2 ]" 4
122 1 81 ALA H 1 81 ALA MB 2.800 . 3.800 2.205 2.114 2.249 . 0 0 "[ . 1 . 2 ]" 4
123 1 82 LEU H 1 82 LEU QB 3.300 . 4.300 2.272 2.109 2.567 . 0 0 "[ . 1 . 2 ]" 4
124 1 83 ALA H 1 83 ALA MB 3.300 . 4.300 2.209 2.133 2.258 . 0 0 "[ . 1 . 2 ]" 4
125 1 84 GLU H 1 84 GLU QB 3.300 . 4.300 2.295 2.074 2.666 . 0 0 "[ . 1 . 2 ]" 4
126 1 85 ALA H 1 85 ALA MB 3.300 . 4.300 2.264 2.162 2.426 . 0 0 "[ . 1 . 2 ]" 4
127 1 86 ALA H 1 86 ALA MB 3.300 . 4.300 2.509 2.184 2.926 . 0 0 "[ . 1 . 2 ]" 4
128 1 3 THR H 1 3 THR MG 4.000 . 5.000 3.922 3.713 4.041 . 0 0 "[ . 1 . 2 ]" 4
129 1 6 THR H 1 6 THR HG1 3.300 . 4.300 2.351 1.863 3.172 . 0 0 "[ . 1 . 2 ]" 4
130 1 7 THR H 1 7 THR MG 3.300 . 4.300 3.744 3.727 3.757 . 0 0 "[ . 1 . 2 ]" 4
131 1 10 LEU H 1 10 LEU HG 3.300 . 4.300 3.469 2.807 4.152 . 0 0 "[ . 1 . 2 ]" 4
132 1 15 VAL H 1 15 VAL MG1 4.000 . 5.000 3.785 3.768 3.799 . 0 0 "[ . 1 . 2 ]" 4
133 1 15 VAL H 1 15 VAL MG2 2.800 . 3.800 2.256 2.039 2.377 . 0 0 "[ . 1 . 2 ]" 4
134 1 16 GLU H 1 16 GLU QG 3.300 . 4.300 3.134 2.488 3.919 . 0 0 "[ . 1 . 2 ]" 4
135 1 20 GLU H 1 20 GLU QG 4.000 . 5.000 2.995 1.962 4.156 . 0 0 "[ . 1 . 2 ]" 4
136 1 21 THR H 1 21 THR MG 3.300 . 4.300 2.572 2.225 3.016 . 0 0 "[ . 1 . 2 ]" 4
137 1 24 THR H 1 24 THR MG 4.000 . 5.000 3.900 3.759 4.053 . 0 0 "[ . 1 . 2 ]" 4
138 1 31 LEU H 1 31 LEU HG 3.300 . 3.800 2.866 2.050 3.238 . 0 0 "[ . 1 . 2 ]" 4
139 1 33 LEU H 1 33 LEU HG 3.300 . 4.300 3.844 2.507 5.016 0.716 5 1 "[ + 1 . 2 ]" 4
140 1 36 GLU H 1 36 GLU QG 3.300 . 4.300 3.082 1.960 3.954 . 0 0 "[ . 1 . 2 ]" 4
141 1 45 LEU H 1 45 LEU HG 4.000 . 4.500 2.136 1.959 3.586 . 0 0 "[ . 1 . 2 ]" 4
142 1 58 VAL H 1 58 VAL MG1 3.300 . 4.300 2.017 1.893 2.586 . 0 0 "[ . 1 . 2 ]" 4
143 1 58 VAL H 1 58 VAL MG2 3.300 . 4.300 3.752 3.666 3.796 . 0 0 "[ . 1 . 2 ]" 4
144 1 64 VAL H 1 64 VAL MG2 5.000 4.000 6.000 3.763 3.750 3.774 0.250 6 0 "[ . 1 . 2 ]" 4
145 1 64 VAL H 1 64 VAL MG1 3.300 . 4.300 2.028 1.966 2.163 . 0 0 "[ . 1 . 2 ]" 4
146 1 68 VAL H 1 68 VAL MG1 3.300 . 4.300 1.968 1.940 2.048 . 0 0 "[ . 1 . 2 ]" 4
147 1 70 THR H 1 70 THR MG 4.000 . 5.000 3.163 2.446 3.518 . 0 0 "[ . 1 . 2 ]" 4
148 1 84 GLU H 1 84 GLU QG 3.300 . 4.300 3.226 1.951 3.928 . 0 0 "[ . 1 . 2 ]" 4
149 1 9 ASP HA 1 9 ASP HB2 2.800 . 3.300 2.609 2.514 2.750 . 0 0 "[ . 1 . 2 ]" 4
150 1 11 ARG HA 1 11 ARG HB2 2.800 . 3.300 2.696 2.629 2.734 . 0 0 "[ . 1 . 2 ]" 4
151 1 14 LEU HA 1 14 LEU HB3 2.800 . 3.300 2.659 2.625 2.706 . 0 0 "[ . 1 . 2 ]" 4
152 1 17 CYS HA 1 17 CYS HB3 2.800 . 3.300 2.558 2.429 2.692 . 0 0 "[ . 1 . 2 ]" 4
153 1 21 THR HA 1 21 THR HB 2.800 . 3.300 2.411 2.358 2.565 . 0 0 "[ . 1 . 2 ]" 4
154 1 30 PHE HA 1 30 PHE HB3 2.800 . 3.300 2.484 2.323 2.726 . 0 0 "[ . 1 . 2 ]" 4
155 1 30 PHE HA 1 30 PHE HB2 2.800 . 3.300 2.429 2.268 2.631 . 0 0 "[ . 1 . 2 ]" 4
156 1 32 ASP HA 1 32 ASP HB3 2.800 . 3.300 2.604 2.495 2.687 . 0 0 "[ . 1 . 2 ]" 4
157 1 35 PHE HA 1 35 PHE HB3 2.800 . 3.300 2.637 2.521 2.704 . 0 0 "[ . 1 . 2 ]" 4
158 1 40 TYR HA 1 40 TYR HB2 2.800 . 3.300 2.938 2.350 3.029 . 0 0 "[ . 1 . 2 ]" 4
159 1 45 LEU HA 1 45 LEU HB3 2.800 . 3.300 2.449 2.365 2.700 . 0 0 "[ . 1 . 2 ]" 4
160 1 45 LEU HA 1 45 LEU HB2 2.800 . 3.300 2.450 2.261 2.523 . 0 0 "[ . 1 . 2 ]" 4
161 1 56 TYR HA 1 56 TYR HB3 2.800 . 3.300 2.530 2.387 2.678 . 0 0 "[ . 1 . 2 ]" 4
162 1 58 VAL HA 1 58 VAL HB 2.800 . 3.300 2.455 2.329 2.602 . 0 0 "[ . 1 . 2 ]" 4
163 1 62 ASP HA 1 62 ASP HB3 2.800 . 3.300 2.622 2.470 2.741 . 0 0 "[ . 1 . 2 ]" 4
164 1 72 ARG HA 1 72 ARG HB2 2.800 . 3.300 2.590 2.455 2.671 . 0 0 "[ . 1 . 2 ]" 4
165 1 75 LEU HA 1 75 LEU HB2 2.800 . 3.300 2.466 2.442 2.482 . 0 0 "[ . 1 . 2 ]" 4
166 1 79 ASN HA 1 79 ASN HB2 2.800 . 3.300 2.636 2.507 2.732 . 0 0 "[ . 1 . 2 ]" 4
167 1 3 THR HA 1 3 THR MG 3.300 . 3.800 2.155 1.986 2.351 . 0 0 "[ . 1 . 2 ]" 4
168 1 7 THR HA 1 7 THR MG 2.800 . 3.800 2.316 2.196 2.396 . 0 0 "[ . 1 . 2 ]" 4
169 1 15 VAL HA 1 15 VAL MG2 3.300 . 4.300 2.416 2.335 2.480 . 0 0 "[ . 1 . 2 ]" 4
170 1 15 VAL HA 1 15 VAL MG1 2.800 . 3.800 2.270 2.168 2.397 . 0 0 "[ . 1 . 2 ]" 4
171 1 48 THR HA 1 48 THR MG 2.800 . 3.800 2.254 2.128 2.370 . 0 0 "[ . 1 . 2 ]" 4
172 1 58 VAL HA 1 58 VAL MG2 3.300 . 4.300 2.312 2.061 2.538 . 0 0 "[ . 1 . 2 ]" 4
173 1 64 VAL HA 1 64 VAL MG2 2.800 . 3.800 2.322 2.240 2.391 . 0 0 "[ . 1 . 2 ]" 4
174 1 70 THR HA 1 70 THR MG 2.800 . 3.800 2.160 2.008 2.363 . 0 0 "[ . 1 . 2 ]" 4
175 1 78 ILE HA 1 78 ILE MG 2.800 . 3.800 2.304 2.189 2.396 . 0 0 "[ . 1 . 2 ]" 4
176 1 14 LEU HA 1 14 LEU MD1 4.000 . 4.500 3.686 3.615 3.734 . 0 0 "[ . 1 . 2 ]" 4
177 1 14 LEU HA 1 14 LEU MD2 3.300 . 3.800 2.423 2.073 2.744 . 0 0 "[ . 1 . 2 ]" 4
178 1 45 LEU HA 1 45 LEU MD1 4.000 . 5.000 3.713 3.422 4.000 . 0 0 "[ . 1 . 2 ]" 4
179 1 45 LEU HA 1 45 LEU MD2 4.000 . 5.000 3.956 3.734 4.086 . 0 0 "[ . 1 . 2 ]" 4
180 1 52 LEU HA 1 52 LEU MD1 3.300 . 4.800 2.858 1.930 3.867 . 0 0 "[ . 1 . 2 ]" 4
181 1 52 LEU HA 1 52 LEU MD2 4.000 . 5.500 2.962 1.958 3.792 . 0 0 "[ . 1 . 2 ]" 4
182 1 35 PHE HA 1 35 PHE QD 2.800 . 5.600 2.676 2.063 3.011 . 0 0 "[ . 1 . 2 ]" 4
183 1 35 PHE H 1 35 PHE QD 3.300 . 6.100 2.330 1.950 3.221 . 0 0 "[ . 1 . 2 ]" 4
184 1 40 TYR HA 1 40 TYR QD 3.300 . 6.100 2.781 2.110 3.683 . 0 0 "[ . 1 . 2 ]" 4
185 1 40 TYR H 1 40 TYR QD 3.300 . 6.100 3.037 1.999 3.812 . 0 0 "[ . 1 . 2 ]" 4
186 1 40 TYR HB3 1 40 TYR QD 2.800 . 5.600 2.425 2.295 2.705 . 0 0 "[ . 1 . 2 ]" 4
187 1 40 TYR HB2 1 40 TYR QD 2.800 . 5.600 2.461 2.286 2.752 . 0 0 "[ . 1 . 2 ]" 4
stop_
save_
save_distance_constraint_statistics_5
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 5
_Distance_constraint_stats_list.Constraint_count 236
_Distance_constraint_stats_list.Viol_count 324
_Distance_constraint_stats_list.Viol_total 440.059
_Distance_constraint_stats_list.Viol_max 0.330
_Distance_constraint_stats_list.Viol_rms 0.0185
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0032
_Distance_constraint_stats_list.Viol_average_violations_only 0.0566
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 3 THR 0.318 0.160 6 0 "[ . 1 . 2 ]"
1 4 LEU 0.318 0.160 6 0 "[ . 1 . 2 ]"
1 5 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 6 THR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 7 THR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 8 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 9 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 10 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 11 ARG 0.658 0.083 13 0 "[ . 1 . 2 ]"
1 12 ARG 0.772 0.083 13 0 "[ . 1 . 2 ]"
1 13 ALA 0.114 0.025 19 0 "[ . 1 . 2 ]"
1 14 LEU 0.114 0.048 19 0 "[ . 1 . 2 ]"
1 15 VAL 0.114 0.048 19 0 "[ . 1 . 2 ]"
1 16 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 17 CYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 18 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 19 GLY 0.009 0.004 3 0 "[ . 1 . 2 ]"
1 20 GLU 0.382 0.117 21 0 "[ . 1 . 2 ]"
1 21 THR 1.462 0.295 15 0 "[ . 1 . 2 ]"
1 22 ASP 1.089 0.295 15 0 "[ . 1 . 2 ]"
1 23 GLY 0.354 0.111 4 0 "[ . 1 . 2 ]"
1 24 THR 2.611 0.240 6 0 "[ . 1 . 2 ]"
1 25 ASP 2.742 0.240 6 0 "[ . 1 . 2 ]"
1 26 LEU 1.824 0.330 24 0 "[ . 1 . 2 ]"
1 27 SER 2.360 0.330 24 0 "[ . 1 . 2 ]"
1 28 GLY 1.022 0.215 14 0 "[ . 1 . 2 ]"
1 29 ASP 0.111 0.032 8 0 "[ . 1 . 2 ]"
1 30 PHE 1.789 0.203 8 0 "[ . 1 . 2 ]"
1 31 LEU 2.381 0.220 19 0 "[ . 1 . 2 ]"
1 32 ASP 0.830 0.220 19 0 "[ . 1 . 2 ]"
1 33 LEU 0.155 0.045 8 0 "[ . 1 . 2 ]"
1 34 ARG 0.027 0.027 5 0 "[ . 1 . 2 ]"
1 35 PHE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 36 GLU 0.196 0.140 3 0 "[ . 1 . 2 ]"
1 37 ASP 0.216 0.140 3 0 "[ . 1 . 2 ]"
1 38 ILE 0.020 0.020 8 0 "[ . 1 . 2 ]"
1 39 GLY 0.135 0.100 7 0 "[ . 1 . 2 ]"
1 40 TYR 0.135 0.100 7 0 "[ . 1 . 2 ]"
1 41 ASP 1.843 0.117 5 0 "[ . 1 . 2 ]"
1 42 SER 1.918 0.117 5 0 "[ . 1 . 2 ]"
1 43 LEU 0.075 0.048 6 0 "[ . 1 . 2 ]"
1 44 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 45 LEU 1.787 0.227 18 0 "[ . 1 . 2 ]"
1 46 MET 1.787 0.227 18 0 "[ . 1 . 2 ]"
1 47 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 48 THR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 49 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 50 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 51 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 52 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 53 GLU 0.006 0.006 8 0 "[ . 1 . 2 ]"
1 54 SER 0.006 0.006 8 0 "[ . 1 . 2 ]"
1 55 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 56 TYR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 57 GLY 0.007 0.007 2 0 "[ . 1 . 2 ]"
1 58 VAL 0.964 0.068 6 0 "[ . 1 . 2 ]"
1 59 SER 0.958 0.068 6 0 "[ . 1 . 2 ]"
1 60 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 61 PRO 0.184 0.184 9 0 "[ . 1 . 2 ]"
1 62 ASP 0.486 0.184 9 0 "[ . 1 . 2 ]"
1 63 ASP 0.302 0.062 21 0 "[ . 1 . 2 ]"
1 64 VAL 1.002 0.050 3 0 "[ . 1 . 2 ]"
1 65 ALA 1.002 0.050 3 0 "[ . 1 . 2 ]"
1 66 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 67 ARG 0.020 0.011 10 0 "[ . 1 . 2 ]"
1 68 VAL 0.035 0.011 10 0 "[ . 1 . 2 ]"
1 69 ASP 0.016 0.009 15 0 "[ . 1 . 2 ]"
1 70 THR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 71 PRO 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 72 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 73 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 74 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 75 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 76 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 77 LEU 0.928 0.135 5 0 "[ . 1 . 2 ]"
1 78 ILE 0.928 0.135 5 0 "[ . 1 . 2 ]"
1 79 ASN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 80 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 81 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 82 LEU 0.082 0.046 13 0 "[ . 1 . 2 ]"
1 83 ALA 0.082 0.046 13 0 "[ . 1 . 2 ]"
1 84 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 85 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 86 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 7 THR H 1 8 ASP H 2.800 . 3.300 2.709 2.600 2.805 . 0 0 "[ . 1 . 2 ]" 5
2 1 8 ASP H 1 9 ASP H 2.800 . 3.300 2.687 2.606 2.804 . 0 0 "[ . 1 . 2 ]" 5
3 1 9 ASP H 1 10 LEU H 2.800 . 3.300 2.634 2.502 2.817 . 0 0 "[ . 1 . 2 ]" 5
4 1 10 LEU H 1 11 ARG H 2.800 . 3.300 2.754 2.584 3.001 . 0 0 "[ . 1 . 2 ]" 5
5 1 11 ARG H 1 12 ARG H 2.800 . 3.300 2.770 2.536 2.934 . 0 0 "[ . 1 . 2 ]" 5
6 1 12 ARG H 1 13 ALA H 2.800 . 3.300 2.723 2.584 2.812 . 0 0 "[ . 1 . 2 ]" 5
7 1 13 ALA H 1 14 LEU H 2.800 . 3.300 2.484 2.367 2.669 . 0 0 "[ . 1 . 2 ]" 5
8 1 14 LEU H 1 15 VAL H 2.800 . 3.300 2.489 2.353 2.720 . 0 0 "[ . 1 . 2 ]" 5
9 1 16 GLU H 1 17 CYS H 2.800 . 3.300 2.674 2.557 2.749 . 0 0 "[ . 1 . 2 ]" 5
10 1 17 CYS H 1 18 ALA H 2.800 . 3.300 2.678 2.303 3.128 . 0 0 "[ . 1 . 2 ]" 5
11 1 18 ALA H 1 19 GLY H 3.300 . 3.800 2.911 2.323 3.768 . 0 0 "[ . 1 . 2 ]" 5
12 1 19 GLY H 1 20 GLU H 4.000 . 4.500 3.629 2.029 4.504 0.004 3 0 "[ . 1 . 2 ]" 5
13 1 21 THR H 1 22 ASP H 3.300 . 3.800 3.836 3.686 4.095 0.295 15 0 "[ . 1 . 2 ]" 5
14 1 23 GLY H 1 24 THR H 3.300 . 3.800 3.274 1.987 3.911 0.111 4 0 "[ . 1 . 2 ]" 5
15 1 24 THR H 1 25 ASP H 3.500 . 4.000 4.024 3.383 4.240 0.240 6 0 "[ . 1 . 2 ]" 5
16 1 25 ASP H 1 26 LEU H 3.300 . 3.800 3.304 2.226 3.868 0.068 21 0 "[ . 1 . 2 ]" 5
17 1 26 LEU H 1 27 SER H 3.500 . 4.000 3.824 2.650 4.330 0.330 24 0 "[ . 1 . 2 ]" 5
18 1 27 SER H 1 28 GLY H 3.300 . 3.800 2.717 2.189 3.818 0.018 10 0 "[ . 1 . 2 ]" 5
19 1 28 GLY H 1 29 ASP H 4.000 . 4.500 2.850 1.976 4.270 . 0 0 "[ . 1 . 2 ]" 5
20 1 29 ASP H 1 30 PHE H 4.000 . 4.500 3.577 2.087 4.532 0.032 8 0 "[ . 1 . 2 ]" 5
21 1 30 PHE H 1 31 LEU H 2.800 . 3.300 2.460 1.929 3.503 0.203 8 0 "[ . 1 . 2 ]" 5
22 1 31 LEU H 1 32 ASP H 2.800 . 3.300 3.005 1.928 3.520 0.220 19 0 "[ . 1 . 2 ]" 5
23 1 32 ASP H 1 33 LEU H 2.800 . 3.300 2.526 1.961 3.345 0.045 8 0 "[ . 1 . 2 ]" 5
24 1 33 LEU H 1 34 ARG H 5.000 . 5.500 2.725 2.125 3.888 . 0 0 "[ . 1 . 2 ]" 5
25 1 35 PHE H 1 36 GLU H 3.300 . 3.800 2.680 2.113 3.243 . 0 0 "[ . 1 . 2 ]" 5
26 1 36 GLU H 1 37 ASP H 3.300 . 3.800 3.076 2.124 3.940 0.140 3 0 "[ . 1 . 2 ]" 5
27 1 37 ASP H 1 38 ILE H 3.300 . 3.800 2.558 1.957 3.139 . 0 0 "[ . 1 . 2 ]" 5
28 1 39 GLY H 1 40 TYR H 3.300 . 3.800 2.443 1.955 3.900 0.100 7 0 "[ . 1 . 2 ]" 5
29 1 41 ASP H 1 42 SER H 4.000 . 4.500 3.311 2.148 4.612 0.112 10 0 "[ . 1 . 2 ]" 5
30 1 42 SER H 1 43 LEU H 2.800 . 3.300 2.405 1.848 2.827 . 0 0 "[ . 1 . 2 ]" 5
31 1 43 LEU H 1 44 ALA H 2.800 . 3.300 2.625 2.346 2.730 . 0 0 "[ . 1 . 2 ]" 5
32 1 44 ALA H 1 45 LEU H 2.800 . 3.300 2.603 2.345 2.894 . 0 0 "[ . 1 . 2 ]" 5
33 1 45 LEU H 1 46 MET H 2.800 . 3.300 2.627 2.455 2.747 . 0 0 "[ . 1 . 2 ]" 5
34 1 46 MET H 1 47 GLU H 2.800 . 3.300 2.585 2.280 3.029 . 0 0 "[ . 1 . 2 ]" 5
35 1 47 GLU H 1 48 THR H 2.800 . 3.300 2.589 2.407 2.834 . 0 0 "[ . 1 . 2 ]" 5
36 1 48 THR H 1 49 ALA H 2.800 . 3.300 2.707 2.517 2.798 . 0 0 "[ . 1 . 2 ]" 5
37 1 49 ALA H 1 50 ALA H 2.800 . 3.300 2.566 2.411 2.725 . 0 0 "[ . 1 . 2 ]" 5
38 1 50 ALA H 1 51 ARG H 2.800 . 3.300 2.629 2.402 2.835 . 0 0 "[ . 1 . 2 ]" 5
39 1 51 ARG H 1 52 LEU H 2.800 . 3.300 2.513 2.256 2.779 . 0 0 "[ . 1 . 2 ]" 5
40 1 52 LEU H 1 53 GLU H 2.800 . 3.300 2.570 2.282 2.700 . 0 0 "[ . 1 . 2 ]" 5
41 1 53 GLU H 1 54 SER H 2.800 . 3.300 2.670 2.345 3.306 0.006 8 0 "[ . 1 . 2 ]" 5
42 1 56 TYR H 1 57 GLY H 3.300 . 3.800 2.469 1.982 2.964 . 0 0 "[ . 1 . 2 ]" 5
43 1 57 GLY H 1 58 VAL H 2.800 . 3.300 2.714 2.235 3.307 0.007 2 0 "[ . 1 . 2 ]" 5
44 1 58 VAL H 1 59 SER H 5.000 . 5.500 3.879 2.149 4.638 . 0 0 "[ . 1 . 2 ]" 5
45 1 62 ASP H 1 63 ASP H 2.800 . 3.300 2.357 2.116 2.964 . 0 0 "[ . 1 . 2 ]" 5
46 1 63 ASP H 1 64 VAL H 2.800 . 3.300 2.710 2.384 3.233 . 0 0 "[ . 1 . 2 ]" 5
47 1 64 VAL H 1 65 ALA H 2.800 . 3.300 2.682 2.550 2.867 . 0 0 "[ . 1 . 2 ]" 5
48 1 65 ALA H 1 66 GLY H 2.800 . 3.300 2.505 2.341 2.690 . 0 0 "[ . 1 . 2 ]" 5
49 1 66 GLY H 1 67 ARG H 2.800 . 3.300 2.579 2.103 2.765 . 0 0 "[ . 1 . 2 ]" 5
50 1 67 ARG H 1 68 VAL H 2.800 . 3.300 2.962 2.699 3.311 0.011 10 0 "[ . 1 . 2 ]" 5
51 1 69 ASP H 1 70 THR H 2.800 . 3.300 2.270 1.992 2.635 . 0 0 "[ . 1 . 2 ]" 5
52 1 72 ARG H 1 73 GLU H 2.800 . 3.300 2.709 2.637 2.787 . 0 0 "[ . 1 . 2 ]" 5
53 1 73 GLU H 1 74 LEU H 2.800 . 3.300 2.614 2.471 2.961 . 0 0 "[ . 1 . 2 ]" 5
54 1 74 LEU H 1 75 LEU H 2.800 . 3.300 2.754 2.599 2.878 . 0 0 "[ . 1 . 2 ]" 5
55 1 75 LEU H 1 76 ASP H 2.800 . 3.300 2.804 2.682 3.013 . 0 0 "[ . 1 . 2 ]" 5
56 1 76 ASP H 1 77 LEU H 2.800 . 3.300 2.678 2.586 2.774 . 0 0 "[ . 1 . 2 ]" 5
57 1 77 LEU H 1 78 ILE H 2.800 . 3.300 2.779 2.597 2.953 . 0 0 "[ . 1 . 2 ]" 5
58 1 78 ILE H 1 79 ASN H 2.800 . 3.300 2.640 2.518 2.853 . 0 0 "[ . 1 . 2 ]" 5
59 1 79 ASN H 1 80 GLY H 2.800 . 3.300 2.757 2.517 2.971 . 0 0 "[ . 1 . 2 ]" 5
60 1 80 GLY H 1 81 ALA H 2.800 . 3.300 2.635 2.366 2.890 . 0 0 "[ . 1 . 2 ]" 5
61 1 81 ALA H 1 82 LEU H 2.800 . 3.300 2.686 2.452 2.907 . 0 0 "[ . 1 . 2 ]" 5
62 1 82 LEU H 1 83 ALA H 2.800 . 3.300 2.493 2.263 2.665 . 0 0 "[ . 1 . 2 ]" 5
63 1 83 ALA H 1 84 GLU H 2.800 . 3.300 2.623 2.432 2.770 . 0 0 "[ . 1 . 2 ]" 5
64 1 84 GLU H 1 85 ALA H 2.800 . 3.300 2.652 2.205 3.016 . 0 0 "[ . 1 . 2 ]" 5
65 1 85 ALA H 1 86 ALA H 2.800 . 3.300 2.732 2.110 3.155 . 0 0 "[ . 1 . 2 ]" 5
66 1 3 THR HA 1 4 LEU H 2.800 . 3.300 2.426 2.139 3.460 0.160 6 0 "[ . 1 . 2 ]" 5
67 1 4 LEU HA 1 5 LEU H 3.300 . 3.800 2.937 2.296 3.573 . 0 0 "[ . 1 . 2 ]" 5
68 1 5 LEU HA 1 6 THR H 2.800 . 3.300 2.338 2.143 2.645 . 0 0 "[ . 1 . 2 ]" 5
69 1 6 THR HA 1 7 THR H 3.300 . 3.800 2.468 2.258 2.668 . 0 0 "[ . 1 . 2 ]" 5
70 1 7 THR HA 1 8 ASP H 4.000 . 4.500 3.528 3.501 3.560 . 0 0 "[ . 1 . 2 ]" 5
71 1 8 ASP HA 1 9 ASP H 4.000 . 4.500 3.518 3.480 3.559 . 0 0 "[ . 1 . 2 ]" 5
72 1 9 ASP HA 1 10 LEU H 4.000 . 4.500 3.545 3.496 3.605 . 0 0 "[ . 1 . 2 ]" 5
73 1 10 LEU HA 1 11 ARG H 4.000 . 4.500 3.515 3.417 3.569 . 0 0 "[ . 1 . 2 ]" 5
74 1 11 ARG HA 1 12 ARG H 4.000 . 4.500 3.559 3.529 3.571 . 0 0 "[ . 1 . 2 ]" 5
75 1 12 ARG HA 1 13 ALA H 4.000 . 4.500 3.492 3.467 3.551 . 0 0 "[ . 1 . 2 ]" 5
76 1 13 ALA HA 1 14 LEU H 4.000 . 4.500 3.520 3.490 3.565 . 0 0 "[ . 1 . 2 ]" 5
77 1 14 LEU HA 1 15 VAL H 4.000 . 4.500 3.466 3.414 3.496 . 0 0 "[ . 1 . 2 ]" 5
78 1 15 VAL HA 1 16 GLU H 4.000 . 4.500 3.506 3.468 3.569 . 0 0 "[ . 1 . 2 ]" 5
79 1 17 CYS HA 1 18 ALA H 3.300 . 3.800 3.464 2.881 3.571 . 0 0 "[ . 1 . 2 ]" 5
80 1 18 ALA HA 1 19 GLY H 3.300 . 4.300 3.279 2.240 3.573 . 0 0 "[ . 1 . 2 ]" 5
81 1 19 GLY QA 1 20 GLU H 3.300 . 4.300 2.279 2.111 2.798 . 0 0 "[ . 1 . 2 ]" 5
82 1 21 THR HA 1 22 ASP H 3.300 . 3.800 2.201 2.092 3.016 . 0 0 "[ . 1 . 2 ]" 5
83 1 22 ASP HA 1 23 GLY H 3.300 . 3.800 3.023 2.910 3.475 . 0 0 "[ . 1 . 2 ]" 5
84 1 23 GLY QA 1 24 THR H 3.300 . 4.300 2.389 2.086 2.953 . 0 0 "[ . 1 . 2 ]" 5
85 1 24 THR HA 1 25 ASP H 3.300 . 3.800 2.313 2.093 3.570 . 0 0 "[ . 1 . 2 ]" 5
86 1 25 ASP HA 1 26 LEU H 2.800 . 3.300 2.525 2.185 3.521 0.221 2 0 "[ . 1 . 2 ]" 5
87 1 26 LEU HA 1 27 SER H 3.300 . 3.800 2.493 2.120 3.565 . 0 0 "[ . 1 . 2 ]" 5
88 1 27 SER HA 1 28 GLY H 2.800 . 3.300 2.957 2.317 3.515 0.215 14 0 "[ . 1 . 2 ]" 5
89 1 28 GLY QA 1 29 ASP H 2.800 . 3.800 2.466 2.119 2.829 . 0 0 "[ . 1 . 2 ]" 5
90 1 29 ASP HA 1 30 PHE H 3.300 . 3.800 2.690 2.145 3.565 . 0 0 "[ . 1 . 2 ]" 5
91 1 30 PHE HA 1 31 LEU H 4.000 . 4.500 3.018 2.879 3.516 . 0 0 "[ . 1 . 2 ]" 5
92 1 31 LEU HA 1 32 ASP H 4.000 . 4.500 2.804 2.360 3.550 . 0 0 "[ . 1 . 2 ]" 5
93 1 32 ASP HA 1 33 LEU H 4.000 . 4.500 3.146 2.283 3.558 . 0 0 "[ . 1 . 2 ]" 5
94 1 33 LEU HA 1 34 ARG H 3.300 . 3.800 2.671 2.131 3.549 . 0 0 "[ . 1 . 2 ]" 5
95 1 35 PHE HA 1 36 GLU H 4.000 . 4.500 3.506 2.933 3.581 . 0 0 "[ . 1 . 2 ]" 5
96 1 36 GLU HA 1 37 ASP H 4.000 . 4.500 2.964 2.282 3.577 . 0 0 "[ . 1 . 2 ]" 5
97 1 37 ASP HA 1 38 ILE H 4.000 . 4.500 3.536 2.868 3.583 . 0 0 "[ . 1 . 2 ]" 5
98 1 38 ILE HA 1 39 GLY H 4.000 . 4.500 3.240 2.436 3.519 . 0 0 "[ . 1 . 2 ]" 5
99 1 39 GLY QA 1 40 TYR H 3.300 . 4.300 2.682 2.317 2.957 . 0 0 "[ . 1 . 2 ]" 5
100 1 41 ASP HA 1 42 SER H 3.300 . 3.800 3.092 2.135 3.575 . 0 0 "[ . 1 . 2 ]" 5
101 1 42 SER HA 1 43 LEU H 3.300 . 3.800 3.508 2.961 3.571 . 0 0 "[ . 1 . 2 ]" 5
102 1 44 ALA HA 1 45 LEU H 4.000 . 4.500 3.558 3.505 3.574 . 0 0 "[ . 1 . 2 ]" 5
103 1 45 LEU HA 1 46 MET H 4.000 . 4.500 3.340 3.099 3.526 . 0 0 "[ . 1 . 2 ]" 5
104 1 48 THR HA 1 49 ALA H 3.300 . 3.800 3.552 3.528 3.568 . 0 0 "[ . 1 . 2 ]" 5
105 1 49 ALA HA 1 50 ALA H 4.000 . 4.500 3.497 3.448 3.566 . 0 0 "[ . 1 . 2 ]" 5
106 1 50 ALA HA 1 51 ARG H 4.000 . 4.500 3.530 3.493 3.571 . 0 0 "[ . 1 . 2 ]" 5
107 1 51 ARG HA 1 52 LEU H 4.000 . 4.500 3.525 3.491 3.565 . 0 0 "[ . 1 . 2 ]" 5
108 1 52 LEU HA 1 53 GLU H 4.000 . 4.500 3.418 3.147 3.553 . 0 0 "[ . 1 . 2 ]" 5
109 1 53 GLU HA 1 54 SER H 4.000 . 4.500 3.351 2.707 3.547 . 0 0 "[ . 1 . 2 ]" 5
110 1 54 SER HA 1 55 ARG H 3.300 . 3.800 3.519 3.463 3.574 . 0 0 "[ . 1 . 2 ]" 5
111 1 55 ARG HA 1 56 TYR H 3.300 . 3.800 3.515 3.042 3.574 . 0 0 "[ . 1 . 2 ]" 5
112 1 56 TYR HA 1 57 GLY H 4.000 . 4.500 3.496 2.687 3.583 . 0 0 "[ . 1 . 2 ]" 5
113 1 57 GLY QA 1 58 VAL H 3.300 . 3.800 2.690 2.237 2.909 . 0 0 "[ . 1 . 2 ]" 5
114 1 58 VAL HA 1 59 SER H 3.300 . 3.800 2.815 2.306 3.608 . 0 0 "[ . 1 . 2 ]" 5
115 1 61 PRO HA 1 62 ASP H 2.800 . 3.300 2.378 2.168 3.484 0.184 9 0 "[ . 1 . 2 ]" 5
116 1 62 ASP HA 1 63 ASP H 4.000 . 4.500 3.473 3.369 3.565 . 0 0 "[ . 1 . 2 ]" 5
117 1 63 ASP HA 1 64 VAL H 3.300 . 3.800 3.552 3.471 3.578 . 0 0 "[ . 1 . 2 ]" 5
118 1 64 VAL HA 1 65 ALA H 4.000 . 4.500 3.548 3.539 3.571 . 0 0 "[ . 1 . 2 ]" 5
119 1 65 ALA HA 1 66 GLY H 4.000 . 4.500 3.500 3.224 3.558 . 0 0 "[ . 1 . 2 ]" 5
120 1 66 GLY QA 1 67 ARG H 4.000 . 5.000 2.799 2.710 2.881 . 0 0 "[ . 1 . 2 ]" 5
121 1 67 ARG HA 1 68 VAL H 3.300 . 3.800 2.769 2.428 2.986 . 0 0 "[ . 1 . 2 ]" 5
122 1 68 VAL HA 1 69 ASP H 2.800 . 3.300 2.148 2.130 2.191 . 0 0 "[ . 1 . 2 ]" 5
123 1 69 ASP HA 1 70 THR H 4.000 . 4.500 3.429 3.127 3.553 . 0 0 "[ . 1 . 2 ]" 5
124 1 72 ARG HA 1 73 GLU H 4.000 . 4.500 3.475 3.411 3.496 . 0 0 "[ . 1 . 2 ]" 5
125 1 73 GLU HA 1 74 LEU H 4.000 . 4.500 3.548 3.527 3.578 . 0 0 "[ . 1 . 2 ]" 5
126 1 74 LEU HA 1 75 LEU H 3.300 . 3.800 3.547 3.500 3.583 . 0 0 "[ . 1 . 2 ]" 5
127 1 75 LEU HA 1 76 ASP H 4.000 . 4.500 3.567 3.550 3.581 . 0 0 "[ . 1 . 2 ]" 5
128 1 76 ASP HA 1 77 LEU H 4.000 . 4.500 3.437 3.392 3.487 . 0 0 "[ . 1 . 2 ]" 5
129 1 77 LEU HA 1 78 ILE H 3.300 . 3.800 3.569 3.546 3.581 . 0 0 "[ . 1 . 2 ]" 5
130 1 78 ILE HA 1 79 ASN H 4.000 . 4.500 3.510 3.483 3.544 . 0 0 "[ . 1 . 2 ]" 5
131 1 80 GLY QA 1 81 ALA H 4.000 . 4.500 2.731 2.537 2.865 . 0 0 "[ . 1 . 2 ]" 5
132 1 81 ALA HA 1 82 LEU H 4.000 . 4.500 3.521 3.465 3.576 . 0 0 "[ . 1 . 2 ]" 5
133 1 82 LEU HA 1 83 ALA H 4.000 . 4.500 3.504 3.478 3.533 . 0 0 "[ . 1 . 2 ]" 5
134 1 83 ALA HA 1 84 GLU H 3.300 . 3.800 3.519 3.497 3.570 . 0 0 "[ . 1 . 2 ]" 5
135 1 84 GLU HA 1 85 ALA H 3.300 . 3.800 3.294 2.732 3.571 . 0 0 "[ . 1 . 2 ]" 5
136 1 4 LEU QB 1 5 LEU H 3.300 . 4.300 2.338 1.852 3.988 . 0 0 "[ . 1 . 2 ]" 5
137 1 5 LEU QB 1 6 THR H 3.300 . 4.300 3.194 2.051 3.901 . 0 0 "[ . 1 . 2 ]" 5
138 1 7 THR HB 1 8 ASP H 3.300 . 3.800 2.599 2.363 2.824 . 0 0 "[ . 1 . 2 ]" 5
139 1 8 ASP QB 1 9 ASP H 3.300 . 4.300 2.690 2.397 3.509 . 0 0 "[ . 1 . 2 ]" 5
140 1 9 ASP HB2 1 10 LEU H 3.300 . 3.800 3.637 3.343 3.794 . 0 0 "[ . 1 . 2 ]" 5
141 1 9 ASP HB3 1 10 LEU H 3.300 . 3.800 2.573 2.150 2.882 . 0 0 "[ . 1 . 2 ]" 5
142 1 10 LEU QB 1 11 ARG H 3.300 . 4.300 2.965 1.994 3.733 . 0 0 "[ . 1 . 2 ]" 5
143 1 11 ARG HB3 1 12 ARG H 2.800 . 3.300 2.353 2.147 2.636 . 0 0 "[ . 1 . 2 ]" 5
144 1 11 ARG HB2 1 12 ARG H 2.800 . 3.300 3.327 3.296 3.383 0.083 13 0 "[ . 1 . 2 ]" 5
145 1 12 ARG HB2 1 13 ALA H 3.300 2.300 3.800 3.450 2.779 3.825 0.025 19 0 "[ . 1 . 2 ]" 5
146 1 13 ALA MB 1 14 LEU H 2.800 . 3.800 2.625 2.256 2.842 . 0 0 "[ . 1 . 2 ]" 5
147 1 14 LEU HB3 1 15 VAL H 3.300 . 3.800 3.705 3.536 3.848 0.048 19 0 "[ . 1 . 2 ]" 5
148 1 14 LEU HB2 1 15 VAL H 3.300 . 3.800 3.209 3.019 3.419 . 0 0 "[ . 1 . 2 ]" 5
149 1 15 VAL HB 1 16 GLU H 3.300 . 3.800 2.796 2.305 3.066 . 0 0 "[ . 1 . 2 ]" 5
150 1 16 GLU QB 1 17 CYS H 4.000 . 5.000 2.798 2.358 2.983 . 0 0 "[ . 1 . 2 ]" 5
151 1 17 CYS HB2 1 18 ALA H 4.000 . 4.500 2.809 1.994 4.286 . 0 0 "[ . 1 . 2 ]" 5
152 1 17 CYS HB3 1 18 ALA H 4.000 . 4.500 3.552 2.794 4.388 . 0 0 "[ . 1 . 2 ]" 5
153 1 18 ALA MB 1 19 GLY H 3.300 . 4.300 2.468 1.959 3.686 . 0 0 "[ . 1 . 2 ]" 5
154 1 20 GLU HB2 1 21 THR H 4.000 . 4.500 3.790 1.994 4.500 0.000 18 0 "[ . 1 . 2 ]" 5
155 1 20 GLU HB3 1 21 THR H 4.000 . 4.500 3.555 1.966 4.617 0.117 21 0 "[ . 1 . 2 ]" 5
156 1 22 ASP QB 1 23 GLY H 3.300 . 4.800 3.872 3.443 4.036 . 0 0 "[ . 1 . 2 ]" 5
157 1 24 THR HB 1 25 ASP H 3.300 . 3.800 3.563 1.971 3.886 0.086 10 0 "[ . 1 . 2 ]" 5
158 1 25 ASP QB 1 26 LEU H 3.300 . 4.300 3.793 2.199 3.952 . 0 0 "[ . 1 . 2 ]" 5
159 1 27 SER QB 1 28 GLY H 3.300 . 4.300 3.602 1.983 3.979 . 0 0 "[ . 1 . 2 ]" 5
160 1 30 PHE HB3 1 31 LEU H 4.000 . 4.500 4.480 3.396 4.613 0.113 12 0 "[ . 1 . 2 ]" 5
161 1 35 PHE HB2 1 36 GLU H 4.000 . 4.500 2.814 2.083 4.149 . 0 0 "[ . 1 . 2 ]" 5
162 1 35 PHE HB3 1 36 GLU H 4.000 . 4.500 3.336 2.339 4.373 . 0 0 "[ . 1 . 2 ]" 5
163 1 36 GLU QB 1 37 ASP H 3.300 . 4.300 3.413 1.926 3.979 . 0 0 "[ . 1 . 2 ]" 5
164 1 37 ASP HB2 1 38 ILE H 4.000 . 4.500 3.515 3.157 4.520 0.020 8 0 "[ . 1 . 2 ]" 5
165 1 37 ASP HB3 1 38 ILE H 4.000 . 4.500 2.259 1.978 4.173 . 0 0 "[ . 1 . 2 ]" 5
166 1 41 ASP HB3 1 42 SER H 3.300 . 3.800 3.804 3.598 3.917 0.117 5 0 "[ . 1 . 2 ]" 5
167 1 41 ASP HB2 1 42 SER H 3.300 . 3.800 3.012 2.169 3.833 0.033 5 0 "[ . 1 . 2 ]" 5
168 1 42 SER HB3 1 43 LEU H 4.000 . 4.500 3.415 2.233 4.548 0.048 6 0 "[ . 1 . 2 ]" 5
169 1 42 SER HB2 1 43 LEU H 4.000 . 4.500 3.477 1.989 4.527 0.027 6 0 "[ . 1 . 2 ]" 5
170 1 43 LEU QB 1 44 ALA H 3.300 . 4.300 2.910 2.182 3.586 . 0 0 "[ . 1 . 2 ]" 5
171 1 44 ALA MB 1 45 LEU H 3.300 . 4.300 2.350 2.021 2.947 . 0 0 "[ . 1 . 2 ]" 5
172 1 45 LEU HB3 1 46 MET H 3.300 . 4.300 4.312 3.610 4.527 0.227 18 0 "[ . 1 . 2 ]" 5
173 1 46 MET QB 1 47 GLU H 3.300 . 3.800 2.527 1.973 2.978 . 0 0 "[ . 1 . 2 ]" 5
174 1 47 GLU QB 1 48 THR H 3.300 . 4.300 2.602 2.027 2.898 . 0 0 "[ . 1 . 2 ]" 5
175 1 48 THR HB 1 49 ALA H 3.300 . 4.300 2.429 2.262 2.557 . 0 0 "[ . 1 . 2 ]" 5
176 1 49 ALA MB 1 50 ALA H 3.300 . 4.300 2.758 2.156 3.003 . 0 0 "[ . 1 . 2 ]" 5
177 1 50 ALA MB 1 51 ARG H 3.300 . 4.300 2.585 2.239 2.795 . 0 0 "[ . 1 . 2 ]" 5
178 1 51 ARG QB 1 52 LEU H 3.300 . 4.300 2.643 2.315 2.862 . 0 0 "[ . 1 . 2 ]" 5
179 1 53 GLU QB 1 54 SER H 3.300 . 4.300 3.226 2.649 4.005 . 0 0 "[ . 1 . 2 ]" 5
180 1 55 ARG QB 1 56 TYR H 3.300 . 4.300 2.706 1.955 3.779 . 0 0 "[ . 1 . 2 ]" 5
181 1 56 TYR HB3 1 57 GLY H 5.000 . 5.500 3.562 2.912 4.418 . 0 0 "[ . 1 . 2 ]" 5
182 1 56 TYR HB2 1 57 GLY H 4.000 . 4.500 2.738 2.077 4.354 . 0 0 "[ . 1 . 2 ]" 5
183 1 58 VAL HB 1 59 SER H 3.300 . 3.800 3.819 3.574 3.868 0.068 6 0 "[ . 1 . 2 ]" 5
184 1 61 PRO QB 1 62 ASP H 3.300 . 4.300 3.215 1.974 3.923 . 0 0 "[ . 1 . 2 ]" 5
185 1 62 ASP HB3 1 63 ASP H 3.300 . 3.800 3.646 2.376 3.862 0.062 21 0 "[ . 1 . 2 ]" 5
186 1 63 ASP QB 1 64 VAL H 3.300 . 4.300 2.482 1.956 3.620 . 0 0 "[ . 1 . 2 ]" 5
187 1 64 VAL HB 1 65 ALA H 3.300 . 3.800 3.842 3.837 3.850 0.050 3 0 "[ . 1 . 2 ]" 5
188 1 65 ALA MB 1 66 GLY H 3.300 . 4.300 2.706 2.297 3.428 . 0 0 "[ . 1 . 2 ]" 5
189 1 68 VAL HB 1 69 ASP H 4.000 . 4.500 4.387 4.166 4.509 0.009 15 0 "[ . 1 . 2 ]" 5
190 1 69 ASP QB 1 70 THR H 4.000 . 5.000 3.109 2.479 3.988 . 0 0 "[ . 1 . 2 ]" 5
191 1 72 ARG QB 1 73 GLU H 3.300 . 3.800 2.944 2.815 3.200 . 0 0 "[ . 1 . 2 ]" 5
192 1 73 GLU QB 1 74 LEU H 3.300 . 3.800 2.481 2.042 2.621 . 0 0 "[ . 1 . 2 ]" 5
193 1 74 LEU QB 1 75 LEU H 2.800 . 3.800 2.643 2.331 3.526 . 0 0 "[ . 1 . 2 ]" 5
194 1 75 LEU HB3 1 76 ASP H 2.800 . 3.300 2.331 2.139 2.445 . 0 0 "[ . 1 . 2 ]" 5
195 1 75 LEU HB2 1 76 ASP H 4.000 . 4.500 3.739 3.621 3.832 . 0 0 "[ . 1 . 2 ]" 5
196 1 76 ASP QB 1 77 LEU H 2.800 . 3.800 3.130 2.895 3.630 . 0 0 "[ . 1 . 2 ]" 5
197 1 77 LEU QB 1 78 ILE H 2.800 . 3.800 2.058 1.944 2.271 . 0 0 "[ . 1 . 2 ]" 5
198 1 78 ILE HB 1 79 ASN H 2.800 . 3.300 2.595 2.368 2.779 . 0 0 "[ . 1 . 2 ]" 5
199 1 79 ASN HB3 1 80 GLY H 4.000 . 4.500 2.552 2.136 2.954 . 0 0 "[ . 1 . 2 ]" 5
200 1 79 ASN HB2 1 80 GLY H 4.000 . 4.500 3.556 3.186 3.941 . 0 0 "[ . 1 . 2 ]" 5
201 1 81 ALA MB 1 82 LEU H 2.800 . 3.800 2.582 2.005 2.949 . 0 0 "[ . 1 . 2 ]" 5
202 1 82 LEU QB 1 83 ALA H 3.300 . 4.300 2.879 2.589 3.599 . 0 0 "[ . 1 . 2 ]" 5
203 1 83 ALA MB 1 84 GLU H 3.300 . 4.300 2.625 2.162 2.780 . 0 0 "[ . 1 . 2 ]" 5
204 1 84 GLU QB 1 85 ALA H 3.300 . 4.300 3.110 1.981 3.885 . 0 0 "[ . 1 . 2 ]" 5
205 1 7 THR MG 1 8 ASP H 3.300 . 4.300 3.599 3.535 3.668 . 0 0 "[ . 1 . 2 ]" 5
206 1 14 LEU HG 1 15 VAL H 4.000 . 5.000 4.825 4.756 4.921 . 0 0 "[ . 1 . 2 ]" 5
207 1 15 VAL MG2 1 16 GLU H 4.000 . 5.000 3.811 3.655 3.920 . 0 0 "[ . 1 . 2 ]" 5
208 1 15 VAL MG1 1 16 GLU H 4.000 . 5.000 3.742 3.344 3.933 . 0 0 "[ . 1 . 2 ]" 5
209 1 20 GLU QG 1 21 THR H 5.000 . 6.000 3.520 1.899 4.577 . 0 0 "[ . 1 . 2 ]" 5
210 1 21 THR MG 1 22 ASP H 4.000 . 5.000 3.970 1.931 4.246 . 0 0 "[ . 1 . 2 ]" 5
211 1 24 THR MG 1 25 ASP H 3.300 . 4.300 2.591 1.938 3.566 . 0 0 "[ . 1 . 2 ]" 5
212 1 33 LEU HG 1 34 ARG H 4.000 . 5.000 4.493 3.588 5.027 0.027 5 0 "[ . 1 . 2 ]" 5
213 1 48 THR MG 1 49 ALA H 3.300 . 4.300 3.533 3.439 3.588 . 0 0 "[ . 1 . 2 ]" 5
214 1 55 ARG QG 1 56 TYR H 3.300 . 4.800 3.243 1.981 4.203 . 0 0 "[ . 1 . 2 ]" 5
215 1 53 GLU QG 1 54 SER H 5.000 . 6.000 3.936 1.993 4.793 . 0 0 "[ . 1 . 2 ]" 5
216 1 58 VAL MG1 1 59 SER H 3.300 . 4.300 2.878 1.865 3.566 . 0 0 "[ . 1 . 2 ]" 5
217 1 64 VAL MG1 1 65 ALA H 3.300 . 4.300 1.902 1.875 1.919 . 0 0 "[ . 1 . 2 ]" 5
218 1 64 VAL MG2 1 65 ALA H 3.300 . 4.300 3.496 3.445 3.529 . 0 0 "[ . 1 . 2 ]" 5
219 1 68 VAL MG2 1 69 ASP H 4.000 . 5.000 2.852 2.249 3.195 . 0 0 "[ . 1 . 2 ]" 5
220 1 75 LEU HG 1 76 ASP H 5.000 . 6.000 3.580 3.333 3.748 . 0 0 "[ . 1 . 2 ]" 5
221 1 77 LEU HG 1 78 ILE H 3.300 . 4.300 4.162 3.443 4.435 0.135 5 0 "[ . 1 . 2 ]" 5
222 1 78 ILE MG 1 79 ASN H 3.300 . 4.300 3.554 3.421 3.606 . 0 0 "[ . 1 . 2 ]" 5
223 1 82 LEU HG 1 83 ALA H 4.000 . 5.000 4.380 2.121 5.046 0.046 13 0 "[ . 1 . 2 ]" 5
224 1 4 LEU MD1 1 5 LEU H 5.000 . 6.000 3.943 2.738 4.691 . 0 0 "[ . 1 . 2 ]" 5
225 1 4 LEU MD2 1 5 LEU H 5.000 . 6.000 4.027 2.649 4.763 . 0 0 "[ . 1 . 2 ]" 5
226 1 5 LEU MD1 1 6 THR H 4.000 . 5.000 3.568 2.452 4.130 . 0 0 "[ . 1 . 2 ]" 5
227 1 5 LEU MD2 1 6 THR H 4.000 . 5.000 3.797 1.934 4.219 . 0 0 "[ . 1 . 2 ]" 5
228 1 10 LEU QD 1 11 ARG H 3.300 . 5.800 3.136 2.154 3.451 . 0 0 "[ . 1 . 2 ]" 5
229 1 74 LEU QD 1 75 LEU H 5.000 . 7.500 3.857 3.006 4.159 . 0 0 "[ . 1 . 2 ]" 5
230 1 75 LEU MD2 1 76 ASP H 4.000 . 4.500 3.608 3.520 3.672 . 0 0 "[ . 1 . 2 ]" 5
231 1 75 LEU MD1 1 76 ASP H 5.000 . 5.500 4.556 4.347 4.661 . 0 0 "[ . 1 . 2 ]" 5
232 1 77 LEU QD 1 78 ILE H 4.000 . 6.500 3.459 2.807 3.856 . 0 0 "[ . 1 . 2 ]" 5
233 1 78 ILE MD 1 79 ASN H 4.000 . 5.000 4.180 3.495 4.580 . 0 0 "[ . 1 . 2 ]" 5
234 1 82 LEU QD 1 83 ALA H 4.000 . 6.500 3.893 2.446 4.227 . 0 0 "[ . 1 . 2 ]" 5
235 1 60 ILE HA 1 61 PRO QD 3.300 . 4.300 2.472 1.944 3.530 . 0 0 "[ . 1 . 2 ]" 5
236 1 70 THR HA 1 71 PRO QD 4.000 . 5.000 1.998 1.939 2.066 . 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 42
_Distance_constraint_stats_list.Viol_count 221
_Distance_constraint_stats_list.Viol_total 97.802
_Distance_constraint_stats_list.Viol_max 0.087
_Distance_constraint_stats_list.Viol_rms 0.0112
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0040
_Distance_constraint_stats_list.Viol_average_violations_only 0.0184
_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 5 LEU 0.200 0.043 14 0 "[ . 1 . 2 ]"
1 6 THR 1.330 0.087 14 0 "[ . 1 . 2 ]"
1 7 THR 0.227 0.057 20 0 "[ . 1 . 2 ]"
1 8 ASP 0.158 0.031 15 0 "[ . 1 . 2 ]"
1 9 ASP 0.089 0.048 3 0 "[ . 1 . 2 ]"
1 10 LEU 1.510 0.087 14 0 "[ . 1 . 2 ]"
1 11 ARG 0.227 0.057 20 0 "[ . 1 . 2 ]"
1 12 ARG 0.158 0.031 15 0 "[ . 1 . 2 ]"
1 13 ALA 0.089 0.048 3 0 "[ . 1 . 2 ]"
1 14 LEU 0.180 0.054 7 0 "[ . 1 . 2 ]"
1 15 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 45 LEU 0.185 0.036 14 0 "[ . 1 . 2 ]"
1 46 MET 0.024 0.018 2 0 "[ . 1 . 2 ]"
1 47 GLU 0.127 0.025 19 0 "[ . 1 . 2 ]"
1 48 THR 0.074 0.021 14 0 "[ . 1 . 2 ]"
1 49 ALA 0.338 0.065 19 0 "[ . 1 . 2 ]"
1 50 ALA 0.024 0.018 2 0 "[ . 1 . 2 ]"
1 51 ARG 0.127 0.025 19 0 "[ . 1 . 2 ]"
1 52 LEU 0.074 0.021 14 0 "[ . 1 . 2 ]"
1 53 GLU 0.153 0.065 19 0 "[ . 1 . 2 ]"
1 62 ASP 0.038 0.012 20 0 "[ . 1 . 2 ]"
1 63 ASP 0.208 0.047 9 0 "[ . 1 . 2 ]"
1 66 GLY 0.038 0.012 20 0 "[ . 1 . 2 ]"
1 67 ARG 0.208 0.047 9 0 "[ . 1 . 2 ]"
1 70 THR 0.071 0.037 13 0 "[ . 1 . 2 ]"
1 71 PRO 0.073 0.018 2 0 "[ . 1 . 2 ]"
1 72 ARG 0.080 0.028 21 0 "[ . 1 . 2 ]"
1 73 GLU 0.073 0.018 12 0 "[ . 1 . 2 ]"
1 74 LEU 0.755 0.079 2 0 "[ . 1 . 2 ]"
1 75 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 76 ASP 0.080 0.028 21 0 "[ . 1 . 2 ]"
1 77 LEU 0.191 0.023 23 0 "[ . 1 . 2 ]"
1 78 ILE 0.666 0.079 2 0 "[ . 1 . 2 ]"
1 79 ASN 0.200 0.043 14 0 "[ . 1 . 2 ]"
1 81 ALA 0.173 0.023 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 1 6 THR O 1 10 LEU H 1.800 . 2.300 2.321 2.238 2.387 0.087 14 0 "[ . 1 . 2 ]" 6
2 1 6 THR O 1 10 LEU N 2.700 . 3.200 3.216 3.074 3.279 0.079 14 0 "[ . 1 . 2 ]" 6
3 1 7 THR O 1 11 ARG H 1.800 . 2.300 2.264 2.214 2.331 0.031 20 0 "[ . 1 . 2 ]" 6
4 1 7 THR O 1 11 ARG N 2.700 . 3.200 3.151 2.972 3.257 0.057 20 0 "[ . 1 . 2 ]" 6
5 1 8 ASP O 1 12 ARG H 1.800 . 2.300 2.239 2.214 2.265 . 0 0 "[ . 1 . 2 ]" 6
6 1 8 ASP O 1 12 ARG N 2.700 . 3.200 3.199 3.105 3.231 0.031 15 0 "[ . 1 . 2 ]" 6
7 1 9 ASP O 1 13 ALA H 1.800 . 2.300 2.257 2.218 2.348 0.048 3 0 "[ . 1 . 2 ]" 6
8 1 9 ASP O 1 13 ALA N 2.700 . 3.200 3.059 2.893 3.215 0.015 12 0 "[ . 1 . 2 ]" 6
9 1 10 LEU O 1 14 LEU H 1.800 . 2.300 2.264 2.199 2.325 0.025 7 0 "[ . 1 . 2 ]" 6
10 1 10 LEU O 1 14 LEU N 2.700 . 3.200 3.105 2.950 3.254 0.054 7 0 "[ . 1 . 2 ]" 6
11 1 11 ARG O 1 15 VAL H 1.800 . 2.300 2.216 2.185 2.233 . 0 0 "[ . 1 . 2 ]" 6
12 1 11 ARG O 1 15 VAL N 2.700 . 3.200 3.009 2.889 3.108 . 0 0 "[ . 1 . 2 ]" 6
13 1 45 LEU O 1 49 ALA H 1.800 . 2.300 2.252 2.201 2.327 0.027 15 0 "[ . 1 . 2 ]" 6
14 1 45 LEU O 1 49 ALA N 2.700 . 3.200 3.153 3.044 3.236 0.036 14 0 "[ . 1 . 2 ]" 6
15 1 46 MET O 1 50 ALA H 1.800 . 2.300 2.249 2.222 2.318 0.018 2 0 "[ . 1 . 2 ]" 6
16 1 46 MET O 1 50 ALA N 2.700 . 3.200 3.022 2.845 3.169 . 0 0 "[ . 1 . 2 ]" 6
17 1 47 GLU O 1 51 ARG H 1.800 . 2.300 2.272 2.232 2.322 0.022 1 0 "[ . 1 . 2 ]" 6
18 1 47 GLU O 1 51 ARG N 2.700 . 3.200 3.144 2.981 3.225 0.025 19 0 "[ . 1 . 2 ]" 6
19 1 48 THR O 1 52 LEU H 1.800 . 2.300 2.250 2.220 2.311 0.011 1 0 "[ . 1 . 2 ]" 6
20 1 48 THR O 1 52 LEU N 2.700 . 3.200 3.155 3.058 3.221 0.021 14 0 "[ . 1 . 2 ]" 6
21 1 49 ALA O 1 53 GLU H 1.800 . 2.300 2.267 2.228 2.365 0.065 19 0 "[ . 1 . 2 ]" 6
22 1 49 ALA O 1 53 GLU N 2.700 . 3.200 2.908 2.580 3.135 . 0 0 "[ . 1 . 2 ]" 6
23 1 62 ASP O 1 66 GLY H 1.800 . 2.300 2.263 2.215 2.312 0.012 20 0 "[ . 1 . 2 ]" 6
24 1 62 ASP O 1 66 GLY N 2.700 . 3.200 2.927 2.632 3.191 . 0 0 "[ . 1 . 2 ]" 6
25 1 63 ASP O 1 67 ARG H 1.800 . 2.300 2.285 2.233 2.347 0.047 9 0 "[ . 1 . 2 ]" 6
26 1 63 ASP O 1 67 ARG N 2.700 . 3.200 3.088 2.949 3.218 0.018 9 0 "[ . 1 . 2 ]" 6
27 1 71 PRO O 1 73 GLU H 2.500 . 3.000 2.901 2.752 3.018 0.018 12 0 "[ . 1 . 2 ]" 6
28 1 71 PRO O 1 74 LEU H 2.500 . 3.000 2.375 2.215 3.018 0.018 2 0 "[ . 1 . 2 ]" 6
29 1 70 THR O 1 74 LEU H 2.700 . 3.200 3.053 2.878 3.237 0.037 13 0 "[ . 1 . 2 ]" 6
30 1 71 PRO O 1 75 LEU H 1.800 . 2.800 2.487 2.228 2.752 . 0 0 "[ . 1 . 2 ]" 6
31 1 71 PRO O 1 75 LEU N 2.700 . 3.700 3.426 3.189 3.686 . 0 0 "[ . 1 . 2 ]" 6
32 1 72 ARG O 1 76 ASP H 1.800 . 2.300 2.229 2.210 2.264 . 0 0 "[ . 1 . 2 ]" 6
33 1 72 ARG O 1 76 ASP N 2.700 . 3.200 3.186 3.145 3.228 0.028 21 0 "[ . 1 . 2 ]" 6
34 1 73 GLU O 1 77 LEU H 1.800 . 2.300 2.257 2.202 2.308 0.008 9 0 "[ . 1 . 2 ]" 6
35 1 73 GLU O 1 77 LEU N 2.700 . 3.200 2.905 2.748 3.089 . 0 0 "[ . 1 . 2 ]" 6
36 1 74 LEU O 1 78 ILE H 1.800 . 2.300 2.274 2.241 2.313 0.013 9 0 "[ . 1 . 2 ]" 6
37 1 74 LEU O 1 78 ILE N 2.700 . 3.200 3.225 3.176 3.279 0.079 2 0 "[ . 1 . 2 ]" 6
38 1 75 LEU O 1 79 ASN H 1.800 . 2.300 2.163 2.126 2.208 . 0 0 "[ . 1 . 2 ]" 6
39 1 75 LEU O 1 79 ASN N 2.700 . 3.200 3.042 2.973 3.129 . 0 0 "[ . 1 . 2 ]" 6
40 1 77 LEU O 1 81 ALA H 1.800 . 2.300 2.262 2.226 2.316 0.016 12 0 "[ . 1 . 2 ]" 6
41 1 77 LEU O 1 81 ALA N 2.700 . 3.200 3.146 2.993 3.223 0.023 23 0 "[ . 1 . 2 ]" 6
42 1 5 LEU H 1 79 ASN OD1 2.800 . 3.300 3.194 2.403 3.343 0.043 14 0 "[ . 1 . 2 ]" 6
stop_
save_
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