NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
558149 |
2m20   |
18888 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m20
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 38
_Distance_constraint_stats_list.Viol_count 70
_Distance_constraint_stats_list.Viol_total 77.888
_Distance_constraint_stats_list.Viol_max 0.232
_Distance_constraint_stats_list.Viol_rms 0.0554
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0205
_Distance_constraint_stats_list.Viol_average_violations_only 0.1113
_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 11 GLY 2.203 0.232 3 0 "[ . 1]"
1 12 ALA 0.028 0.023 1 0 "[ . 1]"
1 13 LEU 2.202 0.232 3 0 "[ . 1]"
1 15 LEU 0.000 0.000 . 0 "[ . 1]"
1 16 LEU 0.027 0.023 1 0 "[ . 1]"
1 19 VAL 0.000 0.000 . 0 "[ . 1]"
1 38 LEU 1.168 0.154 2 0 "[ . 1]"
1 41 LEU 1.663 0.154 2 0 "[ . 1]"
1 42 LEU 0.000 0.000 . 0 "[ . 1]"
1 45 ARG 0.498 0.117 9 0 "[ . 1]"
2 11 GLY 2.202 0.232 3 0 "[ . 1]"
2 12 ALA 0.027 0.023 1 0 "[ . 1]"
2 13 LEU 2.203 0.232 3 0 "[ . 1]"
2 15 LEU 0.000 0.000 . 0 "[ . 1]"
2 16 LEU 0.028 0.023 1 0 "[ . 1]"
2 19 VAL 0.000 0.000 . 0 "[ . 1]"
2 38 LEU 1.166 0.154 2 0 "[ . 1]"
2 41 LEU 1.666 0.154 2 0 "[ . 1]"
2 42 LEU 0.000 0.000 . 0 "[ . 1]"
2 45 ARG 0.497 0.116 9 0 "[ . 1]"
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 ALA HA 2 12 ALA MB 4.800 . 5.000 2.077 2.049 2.086 . 0 0 "[ . 1]" 1
2 1 12 ALA MB 2 12 ALA HA 4.800 . 5.000 2.077 2.048 2.086 . 0 0 "[ . 1]" 1
3 1 15 LEU QD 2 12 ALA MB 4.800 . 5.000 1.875 1.823 1.937 . 0 0 "[ . 1]" 1
4 1 12 ALA MB 2 15 LEU QD 4.800 . 5.000 1.875 1.823 1.937 . 0 0 "[ . 1]" 1
5 1 16 LEU QD 2 12 ALA MB 4.800 . 5.000 4.921 4.785 5.023 0.023 1 0 "[ . 1]" 1
6 1 12 ALA MB 2 16 LEU QD 4.800 . 5.000 4.922 4.785 5.023 0.023 1 0 "[ . 1]" 1
7 1 19 VAL QG 2 16 LEU QD 4.800 . 5.000 2.133 2.002 2.312 . 0 0 "[ . 1]" 1
8 1 16 LEU QD 2 19 VAL QG 4.800 . 5.000 2.133 2.002 2.313 . 0 0 "[ . 1]" 1
9 1 12 ALA MB 2 13 LEU H 4.800 . 5.000 4.642 4.634 4.658 . 0 0 "[ . 1]" 1
10 1 13 LEU H 2 12 ALA MB 4.800 . 5.000 4.642 4.634 4.657 . 0 0 "[ . 1]" 1
11 1 15 LEU QD 2 12 ALA H 4.800 . 5.000 4.265 4.153 4.398 . 0 0 "[ . 1]" 1
12 1 12 ALA H 2 15 LEU QD 4.800 . 5.000 4.265 4.152 4.397 . 0 0 "[ . 1]" 1
13 1 15 LEU QD 2 16 LEU QD 4.800 . 5.000 2.426 2.364 2.572 . 0 0 "[ . 1]" 1
14 1 16 LEU QD 2 15 LEU QD 4.800 . 5.000 2.426 2.364 2.571 . 0 0 "[ . 1]" 1
15 1 15 LEU QD 2 13 LEU QB 4.800 . 5.000 4.967 4.943 4.984 . 0 0 "[ . 1]" 1
16 1 13 LEU QB 2 15 LEU QD 4.800 . 5.000 4.967 4.942 4.984 . 0 0 "[ . 1]" 1
17 1 15 LEU QD 2 12 ALA HA 4.800 . 5.000 3.798 3.747 3.904 . 0 0 "[ . 1]" 1
18 1 12 ALA HA 2 15 LEU QD 4.800 . 5.000 3.798 3.747 3.903 . 0 0 "[ . 1]" 1
19 1 11 GLY QA 2 13 LEU QD 4.800 . 5.000 5.220 5.215 5.232 0.232 3 0 "[ . 1]" 1
20 1 13 LEU QD 2 11 GLY QA 4.800 . 5.000 5.220 5.215 5.232 0.232 3 0 "[ . 1]" 1
21 1 15 LEU QB 2 13 LEU QD 4.800 . 5.000 4.793 4.727 4.833 . 0 0 "[ . 1]" 1
22 1 13 LEU QD 2 15 LEU QB 4.800 . 5.000 4.792 4.727 4.832 . 0 0 "[ . 1]" 1
23 1 41 LEU QB 2 41 LEU QD 4.800 . 5.000 2.339 2.001 3.202 . 0 0 "[ . 1]" 1
24 1 41 LEU QD 2 41 LEU QB 4.800 . 5.000 2.339 2.001 3.202 . 0 0 "[ . 1]" 1
25 1 38 LEU QB 2 42 LEU QD 4.800 . 5.000 4.045 3.716 4.337 . 0 0 "[ . 1]" 1
26 1 42 LEU QD 2 38 LEU QB 4.800 . 5.000 4.045 3.715 4.337 . 0 0 "[ . 1]" 1
27 1 45 ARG QG 2 38 LEU QD 4.800 . 5.000 4.277 3.232 4.892 . 0 0 "[ . 1]" 1
28 1 38 LEU QD 2 45 ARG QG 4.800 . 5.000 4.277 3.232 4.892 . 0 0 "[ . 1]" 1
29 1 38 LEU QD 2 41 LEU QB 2.500 . 3.000 3.117 3.084 3.154 0.154 2 0 "[ . 1]" 1
30 1 41 LEU QB 2 38 LEU QD 2.500 . 3.000 3.117 3.084 3.154 0.154 2 0 "[ . 1]" 1
31 1 42 LEU HA 2 38 LEU QD 4.800 . 5.000 2.358 1.973 2.930 . 0 0 "[ . 1]" 1
32 1 38 LEU QD 2 42 LEU QB 4.800 . 5.000 2.701 2.293 3.043 . 0 0 "[ . 1]" 1
33 1 41 LEU QD 2 45 ARG QD 4.800 . 5.000 3.085 2.159 3.871 . 0 0 "[ . 1]" 1
34 1 45 ARG QD 2 41 LEU QD 4.800 . 5.000 3.085 2.159 3.871 . 0 0 "[ . 1]" 1
35 1 41 LEU QD 2 45 ARG QB 2.500 . 3.000 3.046 3.002 3.116 0.116 9 0 "[ . 1]" 1
36 1 45 ARG QB 2 41 LEU QD 2.500 . 3.000 3.046 3.002 3.117 0.117 9 0 "[ . 1]" 1
37 1 41 LEU QD 2 45 ARG QG 2.500 . 3.000 2.344 1.917 3.020 0.020 5 0 "[ . 1]" 1
38 1 45 ARG QG 2 41 LEU QD 2.500 . 3.000 2.344 1.917 3.020 0.020 5 0 "[ . 1]" 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 408
_Distance_constraint_stats_list.Viol_count 481
_Distance_constraint_stats_list.Viol_total 605.943
_Distance_constraint_stats_list.Viol_max 0.463
_Distance_constraint_stats_list.Viol_rms 0.0541
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0149
_Distance_constraint_stats_list.Viol_average_violations_only 0.1260
_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 ILE 0.000 0.000 . 0 "[ . 1]"
1 4 SER 0.000 0.000 . 0 "[ . 1]"
1 5 ILE 0.501 0.054 3 0 "[ . 1]"
1 6 ALA 0.000 0.000 . 0 "[ . 1]"
1 7 THR 0.000 0.000 . 0 "[ . 1]"
1 8 GLY 0.000 0.000 . 0 "[ . 1]"
1 9 LEU 0.000 0.000 . 0 "[ . 1]"
1 10 VAL 2.092 0.215 3 0 "[ . 1]"
1 11 GLY 2.092 0.215 3 0 "[ . 1]"
1 12 ALA 1.793 0.188 3 0 "[ . 1]"
1 13 LEU 0.161 0.026 3 0 "[ . 1]"
1 14 LEU 2.269 0.229 1 0 "[ . 1]"
1 15 LEU 4.062 0.229 1 0 "[ . 1]"
1 16 LEU 0.161 0.026 3 0 "[ . 1]"
1 17 LEU 0.372 0.039 4 0 "[ . 1]"
1 18 VAL 0.000 0.000 . 0 "[ . 1]"
1 19 VAL 0.000 0.000 . 0 "[ . 1]"
1 20 ALA 0.000 0.000 . 0 "[ . 1]"
1 21 LEU 0.000 0.000 . 0 "[ . 1]"
1 22 GLY 0.000 0.000 . 0 "[ . 1]"
1 23 ILE 0.000 0.000 . 0 "[ . 1]"
1 24 GLY 1.132 0.211 1 0 "[ . 1]"
1 25 LEU 0.000 0.000 . 0 "[ . 1]"
1 26 PHE 0.000 0.000 . 0 "[ . 1]"
1 27 ILE 1.253 0.211 1 0 "[ . 1]"
1 28 ARG 0.000 0.000 . 0 "[ . 1]"
1 29 ARG 0.121 0.043 8 0 "[ . 1]"
1 30 ARG 0.000 0.000 . 0 "[ . 1]"
1 31 HIS 0.000 0.000 . 0 "[ . 1]"
1 32 ILE 0.000 0.000 . 0 "[ . 1]"
1 33 VAL 0.000 0.000 . 0 "[ . 1]"
1 34 ARG 0.000 0.000 . 0 "[ . 1]"
1 35 LYS 0.000 0.000 . 0 "[ . 1]"
1 36 ARG 0.981 0.132 8 0 "[ . 1]"
1 37 THR 0.113 0.113 6 0 "[ . 1]"
1 38 LEU 3.653 0.297 4 0 "[ . 1]"
1 39 ARG 4.174 0.462 9 0 "[ . 1]"
1 40 ARG 2.610 0.297 4 0 "[ . 1]"
1 41 LEU 1.228 0.125 9 0 "[ . 1]"
1 42 LEU 7.117 0.462 9 0 "[ . 1]"
1 43 GLN 0.000 0.000 . 0 "[ . 1]"
1 44 GLU 2.171 0.295 1 0 "[ . 1]"
1 45 ARG 0.466 0.104 8 0 "[ . 1]"
1 46 GLU 0.000 0.000 . 0 "[ . 1]"
1 47 LEU 2.620 0.401 4 0 "[ . 1]"
1 48 VAL 2.916 0.401 4 0 "[ . 1]"
1 49 GLU 0.104 0.023 3 0 "[ . 1]"
1 51 LEU 3.027 0.203 6 0 "[ . 1]"
1 52 THR 2.040 0.203 6 0 "[ . 1]"
1 53 PRO 0.445 0.058 6 0 "[ . 1]"
1 54 SER 0.027 0.016 9 0 "[ . 1]"
1 55 GLY 0.418 0.058 6 0 "[ . 1]"
1 56 GLU 0.000 0.000 . 0 "[ . 1]"
1 57 LYS 0.922 0.090 7 0 "[ . 1]"
1 58 LEU 1.244 0.101 8 0 "[ . 1]"
1 59 TRP 0.361 0.055 2 0 "[ . 1]"
2 2 ILE 0.000 0.000 . 0 "[ . 1]"
2 4 SER 0.000 0.000 . 0 "[ . 1]"
2 5 ILE 0.502 0.054 3 0 "[ . 1]"
2 6 ALA 0.000 0.000 . 0 "[ . 1]"
2 7 THR 0.000 0.000 . 0 "[ . 1]"
2 8 GLY 0.000 0.000 . 0 "[ . 1]"
2 9 LEU 0.000 0.000 . 0 "[ . 1]"
2 10 VAL 2.090 0.215 3 0 "[ . 1]"
2 11 GLY 2.090 0.215 3 0 "[ . 1]"
2 12 ALA 1.793 0.188 3 0 "[ . 1]"
2 13 LEU 0.156 0.026 3 0 "[ . 1]"
2 14 LEU 2.263 0.229 1 0 "[ . 1]"
2 15 LEU 4.057 0.229 1 0 "[ . 1]"
2 16 LEU 0.156 0.026 3 0 "[ . 1]"
2 17 LEU 0.375 0.040 2 0 "[ . 1]"
2 18 VAL 0.000 0.000 . 0 "[ . 1]"
2 19 VAL 0.000 0.000 . 0 "[ . 1]"
2 20 ALA 0.000 0.000 . 0 "[ . 1]"
2 21 LEU 0.000 0.000 . 0 "[ . 1]"
2 22 GLY 0.000 0.000 . 0 "[ . 1]"
2 23 ILE 0.000 0.000 . 0 "[ . 1]"
2 24 GLY 1.134 0.209 1 0 "[ . 1]"
2 25 LEU 0.000 0.000 . 0 "[ . 1]"
2 26 PHE 0.000 0.000 . 0 "[ . 1]"
2 27 ILE 1.256 0.209 1 0 "[ . 1]"
2 28 ARG 0.000 0.000 . 0 "[ . 1]"
2 29 ARG 0.122 0.042 8 0 "[ . 1]"
2 30 ARG 0.000 0.000 . 0 "[ . 1]"
2 31 HIS 0.000 0.000 . 0 "[ . 1]"
2 32 ILE 0.000 0.000 . 0 "[ . 1]"
2 33 VAL 0.000 0.000 . 0 "[ . 1]"
2 34 ARG 0.000 0.000 . 0 "[ . 1]"
2 35 LYS 0.000 0.000 . 0 "[ . 1]"
2 36 ARG 0.983 0.132 8 0 "[ . 1]"
2 37 THR 0.113 0.113 6 0 "[ . 1]"
2 38 LEU 3.650 0.297 4 0 "[ . 1]"
2 39 ARG 4.174 0.463 9 0 "[ . 1]"
2 40 ARG 2.607 0.297 4 0 "[ . 1]"
2 41 LEU 1.234 0.126 8 0 "[ . 1]"
2 42 LEU 7.118 0.463 9 0 "[ . 1]"
2 43 GLN 0.000 0.000 . 0 "[ . 1]"
2 44 GLU 2.173 0.295 3 0 "[ . 1]"
2 45 ARG 0.470 0.105 8 0 "[ . 1]"
2 46 GLU 0.000 0.000 . 0 "[ . 1]"
2 47 LEU 2.629 0.402 4 0 "[ . 1]"
2 48 VAL 2.924 0.402 4 0 "[ . 1]"
2 49 GLU 0.104 0.023 3 0 "[ . 1]"
2 51 LEU 3.030 0.203 6 0 "[ . 1]"
2 52 THR 2.043 0.203 6 0 "[ . 1]"
2 53 PRO 0.440 0.057 6 0 "[ . 1]"
2 54 SER 0.025 0.016 9 0 "[ . 1]"
2 55 GLY 0.416 0.057 6 0 "[ . 1]"
2 56 GLU 0.000 0.000 . 0 "[ . 1]"
2 57 LYS 0.922 0.091 8 0 "[ . 1]"
2 58 LEU 1.247 0.101 6 0 "[ . 1]"
2 59 TRP 0.363 0.054 2 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 ILE H 1 2 ILE QG 4.000 . 5.000 1.980 1.841 2.110 . 0 0 "[ . 1]" 2
2 1 4 SER HA 1 5 ILE H 4.000 . 5.000 3.348 3.331 3.440 . 0 0 "[ . 1]" 2
3 1 4 SER HA 1 7 THR H 4.000 . 5.000 3.361 3.337 3.515 . 0 0 "[ . 1]" 2
4 1 5 ILE HA 1 8 GLY H 4.000 . 5.000 3.938 3.810 3.971 . 0 0 "[ . 1]" 2
5 1 5 ILE H 1 5 ILE HB 4.000 . 5.000 2.710 2.681 2.726 . 0 0 "[ . 1]" 2
6 1 5 ILE HB 1 6 ALA H 4.000 . 5.000 2.877 2.839 3.104 . 0 0 "[ . 1]" 2
7 1 5 ILE H 1 5 ILE MD 4.000 . 5.000 1.750 1.746 1.761 0.054 3 0 "[ . 1]" 2
8 1 5 ILE H 1 5 ILE QG 4.000 . 5.000 2.549 2.520 2.604 . 0 0 "[ . 1]" 2
9 1 6 ALA H 1 7 THR H 4.000 . 5.000 2.359 2.356 2.374 . 0 0 "[ . 1]" 2
10 1 6 ALA H 1 6 ALA HA 3.000 . 3.300 2.894 2.893 2.895 . 0 0 "[ . 1]" 2
11 1 6 ALA H 1 6 ALA MB 3.000 . 3.300 2.282 2.277 2.285 . 0 0 "[ . 1]" 2
12 1 6 ALA MB 1 7 THR H 4.000 . 5.000 2.824 2.699 2.858 . 0 0 "[ . 1]" 2
13 1 7 THR H 1 8 GLY H . . 3.300 2.650 2.643 2.657 . 0 0 "[ . 1]" 2
14 1 7 THR H 1 7 THR HA 3.000 . 3.300 2.819 2.818 2.821 . 0 0 "[ . 1]" 2
15 1 7 THR HA 1 8 GLY H 4.000 . 5.000 3.512 3.488 3.518 . 0 0 "[ . 1]" 2
16 1 7 THR H 1 7 THR HB 3.000 . 3.300 2.875 2.858 2.916 . 0 0 "[ . 1]" 2
17 1 7 THR H 1 7 THR HG1 4.000 . 5.000 2.851 2.267 3.079 . 0 0 "[ . 1]" 2
18 1 6 ALA H 1 8 GLY H 4.000 . 5.000 4.135 3.979 4.183 . 0 0 "[ . 1]" 2
19 1 8 GLY H 1 9 LEU H 4.000 . 5.000 2.441 2.436 2.465 . 0 0 "[ . 1]" 2
20 1 9 LEU H 1 12 ALA H 4.000 . 5.000 4.935 4.927 4.939 . 0 0 "[ . 1]" 2
21 1 9 LEU HA 1 10 VAL H 4.000 . 5.000 3.552 3.549 3.554 . 0 0 "[ . 1]" 2
22 1 9 LEU HA 1 13 LEU H 4.000 . 5.000 3.513 3.490 3.532 . 0 0 "[ . 1]" 2
23 1 9 LEU HB2 1 10 VAL H 4.000 . 5.000 2.591 2.583 2.595 . 0 0 "[ . 1]" 2
24 1 9 LEU H 1 9 LEU HG 4.000 . 5.000 2.370 2.326 2.384 . 0 0 "[ . 1]" 2
25 1 8 GLY H 1 10 VAL H 4.000 . 5.000 4.047 3.983 4.067 . 0 0 "[ . 1]" 2
26 1 10 VAL HA 1 13 LEU H 4.000 . 5.000 3.903 3.881 3.946 . 0 0 "[ . 1]" 2
27 1 10 VAL HA 1 14 LEU H 5.000 2.800 6.000 3.605 3.573 3.623 . 0 0 "[ . 1]" 2
28 1 10 VAL H 1 10 VAL HB 4.000 . 5.000 3.632 3.631 3.634 . 0 0 "[ . 1]" 2
29 1 10 VAL H 1 10 VAL QG 4.000 . 5.000 1.864 1.843 1.869 . 0 0 "[ . 1]" 2
30 1 10 VAL H 1 11 GLY H 4.000 . 5.000 2.709 2.698 2.718 . 0 0 "[ . 1]" 2
31 1 11 GLY QA 1 14 LEU H 4.000 . 5.000 3.863 3.842 3.884 . 0 0 "[ . 1]" 2
32 1 12 ALA HA 1 15 LEU H 3.000 . 3.300 3.479 3.474 3.488 0.188 3 0 "[ . 1]" 2
33 1 12 ALA MB 1 13 LEU H 4.000 . 5.000 2.549 2.515 2.570 . 0 0 "[ . 1]" 2
34 1 12 ALA H 1 13 LEU H 4.000 . 5.000 2.613 2.604 2.629 . 0 0 "[ . 1]" 2
35 1 13 LEU H 1 14 LEU H 3.000 . 3.300 2.657 2.639 2.676 . 0 0 "[ . 1]" 2
36 1 13 LEU H 1 13 LEU HB2 3.000 . 3.300 2.226 2.221 2.234 . 0 0 "[ . 1]" 2
37 1 13 LEU HB2 1 14 LEU H 3.000 . 3.300 2.829 2.793 2.854 . 0 0 "[ . 1]" 2
38 1 13 LEU H 1 13 LEU QD 4.000 . 5.000 2.219 2.172 2.243 . 0 0 "[ . 1]" 2
39 1 13 LEU H 1 13 LEU HG 4.000 . 5.000 3.875 3.848 3.893 . 0 0 "[ . 1]" 2
40 1 14 LEU H 1 15 LEU H . . 3.300 2.563 2.549 2.578 . 0 0 "[ . 1]" 2
41 1 14 LEU HA 1 15 LEU H 3.000 . 3.300 3.527 3.524 3.529 0.229 1 0 "[ . 1]" 2
42 1 14 LEU H 1 14 LEU HB2 3.000 . 3.300 2.140 2.136 2.146 . 0 0 "[ . 1]" 2
43 1 14 LEU HB2 1 15 LEU H 4.000 . 5.000 2.964 2.952 2.977 . 0 0 "[ . 1]" 2
44 1 14 LEU H 1 14 LEU QD 3.000 . 3.300 2.471 2.469 2.473 . 0 0 "[ . 1]" 2
45 1 14 LEU H 1 14 LEU HG 4.000 . 5.000 4.043 4.029 4.057 . 0 0 "[ . 1]" 2
46 1 15 LEU H 1 15 LEU HA 3.000 . 3.300 2.852 2.850 2.856 . 0 0 "[ . 1]" 2
47 1 15 LEU H 1 15 LEU HB2 3.000 . 3.300 2.096 2.092 2.102 . 0 0 "[ . 1]" 2
48 1 16 LEU H 1 17 LEU H 4.000 . 5.000 2.536 2.526 2.559 . 0 0 "[ . 1]" 2
49 1 17 LEU H 1 17 LEU HA 2.500 . 2.800 2.837 2.834 2.839 0.039 4 0 "[ . 1]" 2
50 1 17 LEU H 1 17 LEU HB2 2.500 . 2.800 2.288 2.264 2.326 . 0 0 "[ . 1]" 2
51 1 18 VAL H 1 19 VAL H 3.000 . 3.300 2.647 2.633 2.672 . 0 0 "[ . 1]" 2
52 1 18 VAL HB 1 19 VAL H 4.000 . 5.000 2.597 2.567 2.642 . 0 0 "[ . 1]" 2
53 1 19 VAL H 1 19 VAL HB 4.000 . 5.000 2.496 2.471 2.515 . 0 0 "[ . 1]" 2
54 1 19 VAL H 1 19 VAL QG 3.000 . 3.300 2.177 2.139 2.218 . 0 0 "[ . 1]" 2
55 1 19 VAL H 1 20 ALA H 4.000 . 5.000 2.649 2.586 2.671 . 0 0 "[ . 1]" 2
56 1 20 ALA H 1 21 LEU H 4.000 . 5.000 2.601 2.561 2.622 . 0 0 "[ . 1]" 2
57 1 21 LEU H 1 21 LEU HA 3.000 . 3.300 2.844 2.840 2.848 . 0 0 "[ . 1]" 2
58 1 21 LEU HA 1 22 GLY H 4.000 . 5.000 3.528 3.514 3.559 . 0 0 "[ . 1]" 2
59 1 21 LEU HB2 1 22 GLY H 4.000 . 5.000 3.563 2.810 3.688 . 0 0 "[ . 1]" 2
60 1 23 ILE HA 1 26 PHE H 4.000 . 5.000 3.419 3.401 3.447 . 0 0 "[ . 1]" 2
61 1 23 ILE H 1 26 PHE H 4.000 . 5.000 4.645 4.601 4.687 . 0 0 "[ . 1]" 2
62 1 26 PHE H 1 26 PHE HA 3.000 . 3.300 2.866 2.857 2.874 . 0 0 "[ . 1]" 2
63 1 26 PHE HA 1 27 ILE H 4.000 . 5.000 3.538 3.529 3.547 . 0 0 "[ . 1]" 2
64 1 26 PHE HB2 1 27 ILE H 4.000 . 5.000 3.495 3.047 3.709 . 0 0 "[ . 1]" 2
65 1 27 ILE H 1 28 ARG H 4.000 . 5.000 2.385 2.365 2.405 . 0 0 "[ . 1]" 2
66 1 27 ILE HA 1 30 ARG H 4.000 . 5.000 3.335 3.210 3.388 . 0 0 "[ . 1]" 2
67 1 27 ILE HA 1 31 HIS H 4.000 . 5.000 4.723 4.058 4.994 . 0 0 "[ . 1]" 2
68 1 27 ILE H 1 27 ILE HB 4.000 . 5.000 2.582 2.520 2.648 . 0 0 "[ . 1]" 2
69 1 27 ILE HB 1 29 ARG H 4.000 . 5.000 5.010 4.981 5.043 0.043 8 0 "[ . 1]" 2
70 1 27 ILE H 1 27 ILE QG 4.000 . 5.000 2.232 2.099 2.334 . 0 0 "[ . 1]" 2
71 1 28 ARG H 1 28 ARG HB2 4.000 . 5.000 2.230 2.191 2.277 . 0 0 "[ . 1]" 2
72 1 28 ARG H 1 29 ARG H 4.000 . 5.000 2.609 2.585 2.637 . 0 0 "[ . 1]" 2
73 1 29 ARG H 1 30 ARG H 4.000 . 5.000 2.396 2.385 2.423 . 0 0 "[ . 1]" 2
74 1 29 ARG H 1 29 ARG HB2 4.000 . 5.000 2.306 2.278 2.327 . 0 0 "[ . 1]" 2
75 1 29 ARG H 1 29 ARG QD 4.000 . 5.000 4.088 3.942 4.461 . 0 0 "[ . 1]" 2
76 1 29 ARG H 1 29 ARG QG 4.000 . 5.000 2.823 2.659 3.895 . 0 0 "[ . 1]" 2
77 1 30 ARG H 1 31 HIS H 4.000 . 5.000 2.364 2.326 2.407 . 0 0 "[ . 1]" 2
78 1 30 ARG HA 1 31 HIS H 4.000 . 5.000 3.443 3.438 3.446 . 0 0 "[ . 1]" 2
79 1 30 ARG H 1 30 ARG HB2 4.000 . 5.000 2.320 2.307 2.330 . 0 0 "[ . 1]" 2
80 1 31 HIS H 1 32 ILE H 4.000 . 5.000 2.544 2.378 2.600 . 0 0 "[ . 1]" 2
81 1 31 HIS HA 1 32 ILE H 4.000 . 5.000 3.438 3.404 3.492 . 0 0 "[ . 1]" 2
82 1 31 HIS H 1 31 HIS HB2 4.000 . 5.000 2.277 2.245 2.308 . 0 0 "[ . 1]" 2
83 1 31 HIS HB2 1 32 ILE H 4.000 . 5.000 3.328 3.011 3.991 . 0 0 "[ . 1]" 2
84 1 32 ILE H 1 32 ILE HB 3.000 . 3.300 2.757 2.725 2.792 . 0 0 "[ . 1]" 2
85 1 32 ILE HB 1 33 VAL H 4.000 . 5.000 3.235 2.914 3.373 . 0 0 "[ . 1]" 2
86 1 32 ILE H 1 32 ILE MD 4.000 . 5.000 3.014 2.808 3.084 . 0 0 "[ . 1]" 2
87 1 32 ILE H 1 32 ILE QG 4.000 . 5.000 1.940 1.881 2.037 . 0 0 "[ . 1]" 2
88 1 33 VAL H 1 33 VAL HA 3.000 . 3.300 2.926 2.918 2.932 . 0 0 "[ . 1]" 2
89 1 33 VAL H 1 33 VAL HB 4.000 . 5.000 2.758 2.735 2.807 . 0 0 "[ . 1]" 2
90 1 33 VAL H 1 33 VAL QG 3.000 . 3.300 2.084 2.025 2.144 . 0 0 "[ . 1]" 2
91 1 35 LYS H 1 35 LYS HA 3.000 . 3.300 2.930 2.911 2.943 . 0 0 "[ . 1]" 2
92 1 35 LYS H 1 35 LYS HB2 3.000 . 3.300 2.481 2.338 2.635 . 0 0 "[ . 1]" 2
93 1 37 THR H 1 38 LEU H 4.000 . 5.000 2.400 2.371 2.422 . 0 0 "[ . 1]" 2
94 1 37 THR HB 1 38 LEU H 4.000 . 5.000 3.810 2.931 4.290 . 0 0 "[ . 1]" 2
95 1 37 THR H 1 37 THR HG1 4.000 . 5.000 2.237 1.687 3.062 0.113 6 0 "[ . 1]" 2
96 1 38 LEU H 1 40 ARG H 3.000 . 3.300 3.561 3.514 3.597 0.297 4 0 "[ . 1]" 2
97 1 38 LEU H 1 38 LEU HA 2.500 . 2.800 2.904 2.901 2.907 0.107 5 0 "[ . 1]" 2
98 1 38 LEU H 1 38 LEU HB2 3.000 . 3.300 2.366 2.199 2.543 . 0 0 "[ . 1]" 2
99 1 38 LEU H 1 38 LEU QD 4.000 . 5.000 3.217 2.281 3.746 . 0 0 "[ . 1]" 2
100 1 39 ARG H 1 40 ARG H 3.000 . 3.300 2.256 1.903 2.523 . 0 0 "[ . 1]" 2
101 1 39 ARG H 1 42 LEU H 3.000 . 3.300 3.717 3.659 3.762 0.462 9 0 "[ . 1]" 2
102 1 39 ARG H 1 39 ARG QD 4.000 . 5.000 4.068 3.709 4.483 . 0 0 "[ . 1]" 2
103 1 40 ARG H 1 40 ARG HB2 4.000 . 5.000 2.248 2.132 2.353 . 0 0 "[ . 1]" 2
104 1 40 ARG H 1 40 ARG QD 4.000 . 5.000 4.016 3.915 4.188 . 0 0 "[ . 1]" 2
105 1 40 ARG H 1 40 ARG QG 4.000 . 5.000 2.838 2.571 3.164 . 0 0 "[ . 1]" 2
106 1 41 LEU H 1 41 LEU HA 2.500 . 2.800 2.923 2.917 2.925 0.125 9 0 "[ . 1]" 2
107 1 41 LEU H 1 41 LEU HB2 3.000 . 3.300 2.446 2.298 2.571 . 0 0 "[ . 1]" 2
108 1 42 LEU H 1 42 LEU HA 2.500 . 2.800 2.877 2.831 2.923 0.123 10 0 "[ . 1]" 2
109 1 42 LEU H 1 42 LEU HB2 3.000 . 3.300 2.313 2.242 2.407 . 0 0 "[ . 1]" 2
110 1 43 GLN H 1 44 GLU H 4.000 . 5.000 2.402 2.254 2.567 . 0 0 "[ . 1]" 2
111 1 44 GLU H 1 44 GLU HB2 4.000 . 5.000 2.312 2.288 2.332 . 0 0 "[ . 1]" 2
112 1 44 GLU H 1 45 ARG H 4.000 . 5.000 2.417 2.371 2.463 . 0 0 "[ . 1]" 2
113 1 45 ARG H 1 48 VAL H 4.000 . 5.000 5.022 4.874 5.104 0.104 8 0 "[ . 1]" 2
114 1 45 ARG H 1 45 ARG HB2 3.000 . 3.300 2.337 2.190 2.398 . 0 0 "[ . 1]" 2
115 1 45 ARG H 1 45 ARG QD 4.000 . 5.000 4.319 3.969 4.474 . 0 0 "[ . 1]" 2
116 1 45 ARG H 1 45 ARG QG 4.000 . 5.000 3.469 2.820 4.104 . 0 0 "[ . 1]" 2
117 1 45 ARG H 1 46 GLU H . . 3.300 2.345 2.288 2.369 . 0 0 "[ . 1]" 2
118 1 46 GLU H 1 46 GLU HA 3.000 . 3.300 2.886 2.811 2.947 . 0 0 "[ . 1]" 2
119 1 46 GLU H 1 46 GLU HB2 4.000 . 5.000 2.304 2.142 2.480 . 0 0 "[ . 1]" 2
120 1 47 LEU HA 1 48 VAL H 2.500 . 2.800 3.045 2.839 3.201 0.401 4 0 "[ . 1]" 2
121 1 47 LEU HA 1 49 GLU H 4.000 . 5.000 4.192 3.873 5.009 0.009 9 0 "[ . 1]" 2
122 1 47 LEU H 1 47 LEU HB2 3.000 . 3.300 2.716 2.294 3.369 0.069 10 0 "[ . 1]" 2
123 1 47 LEU HB2 1 48 VAL H 4.000 . 5.000 4.109 3.589 4.525 . 0 0 "[ . 1]" 2
124 1 48 VAL HA 1 49 GLU H 2.500 . 2.800 2.619 2.514 2.801 0.001 6 0 "[ . 1]" 2
125 1 48 VAL H 1 48 VAL HB 4.000 . 5.000 3.096 2.879 3.739 . 0 0 "[ . 1]" 2
126 1 48 VAL H 1 48 VAL QG 3.000 . 3.300 2.467 2.455 2.483 . 0 0 "[ . 1]" 2
127 1 48 VAL H 1 49 GLU H . . 3.300 2.958 2.537 3.205 . 0 0 "[ . 1]" 2
128 1 49 GLU H 1 49 GLU HA 3.000 . 3.300 2.933 2.923 2.945 . 0 0 "[ . 1]" 2
129 1 49 GLU H 1 49 GLU HB2 3.000 . 3.300 2.405 2.356 2.491 . 0 0 "[ . 1]" 2
130 1 49 GLU H 1 49 GLU QG 4.000 . 5.000 3.090 2.816 4.006 . 0 0 "[ . 1]" 2
131 1 51 LEU H 1 51 LEU HA 2.500 . 2.800 2.902 2.901 2.903 0.103 7 0 "[ . 1]" 2
132 1 51 LEU HA 1 52 THR H 2.500 . 2.800 2.244 2.243 2.245 . 0 0 "[ . 1]" 2
133 1 51 LEU H 1 51 LEU HB2 3.000 . 3.300 2.911 2.784 3.060 . 0 0 "[ . 1]" 2
134 1 51 LEU H 1 52 THR H 3.000 . 3.300 3.501 3.498 3.503 0.203 6 0 "[ . 1]" 2
135 1 52 THR H 1 52 THR HB 4.000 . 5.000 3.696 3.341 3.816 . 0 0 "[ . 1]" 2
136 1 52 THR H 1 52 THR HG1 4.000 . 5.000 2.444 1.768 3.024 0.032 7 0 "[ . 1]" 2
137 1 53 PRO HA 1 54 SER H 3.000 . 3.300 2.400 2.134 3.316 0.016 9 0 "[ . 1]" 2
138 1 53 PRO HA 1 55 GLY H 3.000 . 3.300 3.342 3.309 3.358 0.058 6 0 "[ . 1]" 2
139 1 54 SER H 1 54 SER HA 3.000 . 3.300 2.798 2.268 2.947 . 0 0 "[ . 1]" 2
140 1 54 SER HA 1 55 GLY H 4.000 . 5.000 3.267 3.034 3.364 . 0 0 "[ . 1]" 2
141 1 54 SER H 1 54 SER HB2 4.000 . 5.000 3.227 2.471 3.744 . 0 0 "[ . 1]" 2
142 1 58 LEU H 1 58 LEU HA 2.500 . 2.800 2.891 2.813 2.901 0.101 8 0 "[ . 1]" 2
143 1 58 LEU H 1 58 LEU HB2 2.500 . 2.800 2.382 2.280 2.447 . 0 0 "[ . 1]" 2
144 1 10 VAL HA 1 11 GLY H 3.000 . 3.300 3.509 3.503 3.515 0.215 3 0 "[ . 1]" 2
145 1 10 VAL HB 1 11 GLY H 4.000 . 5.000 3.684 3.641 3.718 . 0 0 "[ . 1]" 2
146 1 11 GLY QA 1 12 ALA H 4.000 . 5.000 2.647 2.640 2.653 . 0 0 "[ . 1]" 2
147 1 15 LEU HA 1 19 VAL H 4.000 . 5.000 3.976 3.904 4.043 . 0 0 "[ . 1]" 2
148 1 17 LEU HB2 1 18 VAL H 4.000 . 5.000 3.348 2.652 3.643 . 0 0 "[ . 1]" 2
149 1 18 VAL H 1 18 VAL HB 4.000 . 5.000 2.558 2.526 2.574 . 0 0 "[ . 1]" 2
150 1 18 VAL H 1 18 VAL QG 3.000 . 3.300 2.102 2.070 2.155 . 0 0 "[ . 1]" 2
151 1 21 LEU HA 1 24 GLY H 4.000 . 5.000 3.717 3.650 3.928 . 0 0 "[ . 1]" 2
152 1 22 GLY QA 1 23 ILE H 4.000 . 5.000 2.595 2.547 2.627 . 0 0 "[ . 1]" 2
153 1 22 GLY QA 1 26 PHE H 4.000 . 5.000 4.003 3.967 4.033 . 0 0 "[ . 1]" 2
154 1 23 ILE H 1 23 ILE HB 3.000 . 3.300 2.658 2.589 2.690 . 0 0 "[ . 1]" 2
155 1 23 ILE HB 1 24 GLY H 4.000 . 5.000 2.721 2.626 2.813 . 0 0 "[ . 1]" 2
156 1 23 ILE H 1 23 ILE QG 4.000 . 5.000 1.953 1.897 2.064 . 0 0 "[ . 1]" 2
157 1 24 GLY QA 1 25 LEU H 4.000 . 5.000 2.665 2.648 2.681 . 0 0 "[ . 1]" 2
158 1 25 LEU H 1 25 LEU HA 3.000 . 3.300 2.860 2.855 2.865 . 0 0 "[ . 1]" 2
159 1 25 LEU H 1 25 LEU HB2 4.000 . 5.000 2.348 2.333 2.360 . 0 0 "[ . 1]" 2
160 1 25 LEU HB2 1 26 PHE H 4.000 . 5.000 3.031 2.985 3.055 . 0 0 "[ . 1]" 2
161 1 25 LEU H 1 25 LEU QD 4.000 . 5.000 3.148 3.123 3.193 . 0 0 "[ . 1]" 2
162 1 25 LEU H 1 25 LEU HG 3.000 . 3.300 2.655 2.637 2.681 . 0 0 "[ . 1]" 2
163 1 25 LEU H 1 26 PHE H 3.000 . 3.300 2.485 2.475 2.499 . 0 0 "[ . 1]" 2
164 1 26 PHE H 1 27 ILE H 4.000 . 5.000 2.518 2.484 2.558 . 0 0 "[ . 1]" 2
165 1 26 PHE H 1 26 PHE QD 4.000 . 5.000 3.794 2.990 4.104 . 0 0 "[ . 1]" 2
166 1 29 ARG HB2 1 30 ARG H 4.000 . 5.000 3.207 2.823 3.867 . 0 0 "[ . 1]" 2
167 1 36 ARG H 1 36 ARG HA 2.500 . 2.800 2.781 2.268 2.932 0.132 8 0 "[ . 1]" 2
168 1 36 ARG H 1 36 ARG HB2 3.000 . 3.300 2.627 2.319 3.360 0.060 9 0 "[ . 1]" 2
169 1 37 THR H 1 39 ARG H 4.000 . 5.000 3.894 3.706 4.185 . 0 0 "[ . 1]" 2
170 1 40 ARG HB2 1 41 LEU H 3.000 . 3.300 3.116 2.963 3.224 . 0 0 "[ . 1]" 2
171 1 55 GLY QA 1 56 GLU H 4.000 . 5.000 2.347 2.130 2.571 . 0 0 "[ . 1]" 2
172 1 56 GLU H 1 56 GLU HB2 4.000 . 5.000 2.565 2.389 3.498 . 0 0 "[ . 1]" 2
173 1 57 LYS H 1 57 LYS HA 2.500 . 2.800 2.889 2.889 2.890 0.090 7 0 "[ . 1]" 2
174 1 57 LYS H 1 57 LYS HB2 3.000 . 3.300 2.331 2.327 2.347 . 0 0 "[ . 1]" 2
175 1 57 LYS HB2 1 59 TRP H 4.000 . 5.000 4.736 4.673 5.029 0.029 2 0 "[ . 1]" 2
176 1 58 LEU HA 1 59 TRP H 3.000 . 3.300 3.333 3.322 3.355 0.055 2 0 "[ . 1]" 2
177 1 17 LEU H 1 18 VAL H 2.500 . 2.800 2.634 2.618 2.660 . 0 0 "[ . 1]" 2
178 1 38 LEU H 1 39 ARG H 3.000 . 3.300 2.211 2.168 2.260 . 0 0 "[ . 1]" 2
179 1 41 LEU H 1 43 GLN H 4.000 . 5.000 3.960 3.754 4.179 . 0 0 "[ . 1]" 2
180 1 42 LEU H 1 44 GLU H 3.000 . 3.300 3.517 3.434 3.595 0.295 1 0 "[ . 1]" 2
181 1 44 GLU H 1 46 GLU H 4.000 . 5.000 3.673 3.456 4.005 . 0 0 "[ . 1]" 2
182 1 47 LEU H 1 49 GLU H 4.000 . 5.000 4.918 4.628 5.023 0.023 3 0 "[ . 1]" 2
183 1 9 LEU HA 1 9 LEU MD1 4.000 . 5.000 3.899 3.896 3.908 . 0 0 "[ . 1]" 2
184 1 9 LEU HA 1 12 ALA MB 3.000 . 3.300 3.160 3.157 3.165 . 0 0 "[ . 1]" 2
185 1 9 LEU HB2 1 10 VAL MG1 3.000 . 3.300 3.293 3.282 3.296 . 0 0 "[ . 1]" 2
186 1 10 VAL H 1 10 VAL MG1 4.000 . 5.000 2.237 2.229 2.249 . 0 0 "[ . 1]" 2
187 1 10 VAL HA 1 10 VAL MG1 3.000 . 3.300 2.349 2.347 2.351 . 0 0 "[ . 1]" 2
188 1 14 LEU HA 1 14 LEU MD1 2.500 . 2.800 2.689 2.684 2.692 . 0 0 "[ . 1]" 2
189 1 11 GLY HA3 1 14 LEU HB2 4.000 . 5.000 4.835 4.813 4.852 . 0 0 "[ . 1]" 2
190 1 12 ALA HA 1 15 LEU HB2 4.000 . 5.000 2.698 2.673 2.739 . 0 0 "[ . 1]" 2
191 1 13 LEU HA 1 16 LEU HB2 3.000 . 3.300 3.316 3.301 3.326 0.026 3 0 "[ . 1]" 2
192 1 17 LEU HA 1 20 ALA MB 3.000 . 3.300 2.804 2.725 2.876 . 0 0 "[ . 1]" 2
193 1 19 VAL H 1 19 VAL MG1 4.000 . 5.000 3.777 3.771 3.783 . 0 0 "[ . 1]" 2
194 1 19 VAL HA 1 21 LEU H 4.000 . 5.000 4.454 4.411 4.498 . 0 0 "[ . 1]" 2
195 1 24 GLY QA 1 27 ILE HB 4.000 . 5.000 3.401 3.257 3.512 . 0 0 "[ . 1]" 2
196 1 24 GLY HA3 1 27 ILE HB 4.000 . 5.000 5.110 4.971 5.211 0.211 1 0 "[ . 1]" 2
197 1 39 ARG HA 1 42 LEU HB2 4.000 . 5.000 2.258 1.995 2.750 . 0 0 "[ . 1]" 2
198 1 37 THR HA 1 40 ARG HB2 4.000 . 5.000 2.596 2.281 2.975 . 0 0 "[ . 1]" 2
199 1 38 LEU HA 1 41 LEU HB2 2.500 . 2.800 2.519 2.340 2.786 . 0 0 "[ . 1]" 2
200 1 43 GLN HA 1 46 GLU HB2 3.000 . 3.300 2.645 2.310 3.173 . 0 0 "[ . 1]" 2
201 1 35 LYS QB 1 36 ARG H 4.000 . 5.000 2.880 2.533 3.751 . 0 0 "[ . 1]" 2
202 1 34 ARG QD 1 38 LEU QB 4.000 . 5.000 3.917 3.358 3.985 . 0 0 "[ . 1]" 2
203 1 44 GLU QB 1 45 ARG H 4.000 . 5.000 2.741 2.506 3.072 . 0 0 "[ . 1]" 2
204 1 40 ARG H 1 41 LEU H 4.000 . 5.000 2.298 2.243 2.328 . 0 0 "[ . 1]" 2
205 2 2 ILE H 2 2 ILE QG 4.000 . 5.000 1.980 1.841 2.110 . 0 0 "[ . 1]" 2
206 2 4 SER HA 2 5 ILE H 4.000 . 5.000 3.348 3.331 3.441 . 0 0 "[ . 1]" 2
207 2 4 SER HA 2 7 THR H 4.000 . 5.000 3.361 3.336 3.516 . 0 0 "[ . 1]" 2
208 2 5 ILE HA 2 8 GLY H 4.000 . 5.000 3.938 3.808 3.971 . 0 0 "[ . 1]" 2
209 2 5 ILE H 2 5 ILE HB 4.000 . 5.000 2.710 2.682 2.725 . 0 0 "[ . 1]" 2
210 2 5 ILE HB 2 6 ALA H 4.000 . 5.000 2.877 2.839 3.103 . 0 0 "[ . 1]" 2
211 2 5 ILE H 2 5 ILE MD 4.000 . 5.000 1.750 1.746 1.761 0.054 3 0 "[ . 1]" 2
212 2 5 ILE H 2 5 ILE QG 4.000 . 5.000 2.548 2.518 2.604 . 0 0 "[ . 1]" 2
213 2 6 ALA H 2 7 THR H 4.000 . 5.000 2.359 2.355 2.375 . 0 0 "[ . 1]" 2
214 2 6 ALA H 2 6 ALA HA 3.000 . 3.300 2.894 2.893 2.895 . 0 0 "[ . 1]" 2
215 2 6 ALA H 2 6 ALA MB 3.000 . 3.300 2.283 2.278 2.285 . 0 0 "[ . 1]" 2
216 2 6 ALA MB 2 7 THR H 4.000 . 5.000 2.824 2.700 2.857 . 0 0 "[ . 1]" 2
217 2 7 THR H 2 8 GLY H . . 3.300 2.650 2.644 2.657 . 0 0 "[ . 1]" 2
218 2 7 THR H 2 7 THR HA 3.000 . 3.300 2.819 2.817 2.820 . 0 0 "[ . 1]" 2
219 2 7 THR HA 2 8 GLY H 4.000 . 5.000 3.512 3.488 3.517 . 0 0 "[ . 1]" 2
220 2 7 THR H 2 7 THR HB 3.000 . 3.300 2.875 2.860 2.915 . 0 0 "[ . 1]" 2
221 2 7 THR H 2 7 THR HG1 4.000 . 5.000 2.851 2.268 3.080 . 0 0 "[ . 1]" 2
222 2 6 ALA H 2 8 GLY H 4.000 . 5.000 4.135 3.979 4.183 . 0 0 "[ . 1]" 2
223 2 8 GLY H 2 9 LEU H 4.000 . 5.000 2.441 2.435 2.466 . 0 0 "[ . 1]" 2
224 2 9 LEU H 2 12 ALA H 4.000 . 5.000 4.935 4.928 4.940 . 0 0 "[ . 1]" 2
225 2 9 LEU HA 2 10 VAL H 4.000 . 5.000 3.553 3.548 3.554 . 0 0 "[ . 1]" 2
226 2 9 LEU HA 2 13 LEU H 4.000 . 5.000 3.513 3.490 3.532 . 0 0 "[ . 1]" 2
227 2 9 LEU HB2 2 10 VAL H 4.000 . 5.000 2.591 2.582 2.596 . 0 0 "[ . 1]" 2
228 2 9 LEU H 2 9 LEU HG 4.000 . 5.000 2.371 2.325 2.383 . 0 0 "[ . 1]" 2
229 2 8 GLY H 2 10 VAL H 4.000 . 5.000 4.047 3.984 4.068 . 0 0 "[ . 1]" 2
230 2 10 VAL HA 2 13 LEU H 4.000 . 5.000 3.903 3.881 3.945 . 0 0 "[ . 1]" 2
231 2 10 VAL HA 2 14 LEU H 5.000 2.800 6.000 3.605 3.571 3.623 . 0 0 "[ . 1]" 2
232 2 10 VAL H 2 10 VAL HB 4.000 . 5.000 3.632 3.631 3.633 . 0 0 "[ . 1]" 2
233 2 10 VAL H 2 10 VAL QG 4.000 . 5.000 1.864 1.842 1.869 . 0 0 "[ . 1]" 2
234 2 10 VAL H 2 11 GLY H 4.000 . 5.000 2.710 2.697 2.719 . 0 0 "[ . 1]" 2
235 2 11 GLY QA 2 14 LEU H 4.000 . 5.000 3.864 3.842 3.884 . 0 0 "[ . 1]" 2
236 2 12 ALA HA 2 15 LEU H 3.000 . 3.300 3.479 3.475 3.488 0.188 3 0 "[ . 1]" 2
237 2 12 ALA MB 2 13 LEU H 4.000 . 5.000 2.549 2.516 2.570 . 0 0 "[ . 1]" 2
238 2 12 ALA H 2 13 LEU H 4.000 . 5.000 2.613 2.605 2.629 . 0 0 "[ . 1]" 2
239 2 13 LEU H 2 14 LEU H 3.000 . 3.300 2.657 2.638 2.675 . 0 0 "[ . 1]" 2
240 2 13 LEU H 2 13 LEU HB2 3.000 . 3.300 2.226 2.221 2.234 . 0 0 "[ . 1]" 2
241 2 13 LEU HB2 2 14 LEU H 3.000 . 3.300 2.829 2.792 2.854 . 0 0 "[ . 1]" 2
242 2 13 LEU H 2 13 LEU QD 4.000 . 5.000 2.218 2.171 2.243 . 0 0 "[ . 1]" 2
243 2 13 LEU H 2 13 LEU HG 4.000 . 5.000 3.876 3.847 3.894 . 0 0 "[ . 1]" 2
244 2 14 LEU H 2 15 LEU H . . 3.300 2.563 2.547 2.579 . 0 0 "[ . 1]" 2
245 2 14 LEU HA 2 15 LEU H 3.000 . 3.300 3.526 3.523 3.529 0.229 1 0 "[ . 1]" 2
246 2 14 LEU H 2 14 LEU HB2 3.000 . 3.300 2.140 2.136 2.146 . 0 0 "[ . 1]" 2
247 2 14 LEU HB2 2 15 LEU H 4.000 . 5.000 2.964 2.952 2.977 . 0 0 "[ . 1]" 2
248 2 14 LEU H 2 14 LEU QD 3.000 . 3.300 2.471 2.468 2.473 . 0 0 "[ . 1]" 2
249 2 14 LEU H 2 14 LEU HG 4.000 . 5.000 4.044 4.029 4.057 . 0 0 "[ . 1]" 2
250 2 15 LEU H 2 15 LEU HA 3.000 . 3.300 2.853 2.849 2.856 . 0 0 "[ . 1]" 2
251 2 15 LEU H 2 15 LEU HB2 3.000 . 3.300 2.096 2.092 2.102 . 0 0 "[ . 1]" 2
252 2 16 LEU H 2 17 LEU H 4.000 . 5.000 2.535 2.526 2.558 . 0 0 "[ . 1]" 2
253 2 17 LEU H 2 17 LEU HA 2.500 . 2.800 2.838 2.835 2.840 0.040 2 0 "[ . 1]" 2
254 2 17 LEU H 2 17 LEU HB2 2.500 . 2.800 2.288 2.266 2.328 . 0 0 "[ . 1]" 2
255 2 18 VAL H 2 19 VAL H 3.000 . 3.300 2.647 2.632 2.674 . 0 0 "[ . 1]" 2
256 2 18 VAL HB 2 19 VAL H 4.000 . 5.000 2.596 2.567 2.643 . 0 0 "[ . 1]" 2
257 2 19 VAL H 2 19 VAL HB 4.000 . 5.000 2.496 2.470 2.513 . 0 0 "[ . 1]" 2
258 2 19 VAL H 2 19 VAL QG 3.000 . 3.300 2.176 2.139 2.218 . 0 0 "[ . 1]" 2
259 2 19 VAL H 2 20 ALA H 4.000 . 5.000 2.650 2.585 2.672 . 0 0 "[ . 1]" 2
260 2 20 ALA H 2 21 LEU H 4.000 . 5.000 2.600 2.562 2.622 . 0 0 "[ . 1]" 2
261 2 21 LEU H 2 21 LEU HA 3.000 . 3.300 2.844 2.840 2.848 . 0 0 "[ . 1]" 2
262 2 21 LEU HA 2 22 GLY H 4.000 . 5.000 3.528 3.512 3.559 . 0 0 "[ . 1]" 2
263 2 21 LEU HB2 2 22 GLY H 4.000 . 5.000 3.563 2.809 3.689 . 0 0 "[ . 1]" 2
264 2 23 ILE HA 2 26 PHE H 4.000 . 5.000 3.419 3.400 3.447 . 0 0 "[ . 1]" 2
265 2 23 ILE H 2 26 PHE H 4.000 . 5.000 4.645 4.601 4.688 . 0 0 "[ . 1]" 2
266 2 26 PHE H 2 26 PHE HA 3.000 . 3.300 2.866 2.856 2.874 . 0 0 "[ . 1]" 2
267 2 26 PHE HA 2 27 ILE H 4.000 . 5.000 3.538 3.529 3.547 . 0 0 "[ . 1]" 2
268 2 26 PHE HB2 2 27 ILE H 4.000 . 5.000 3.495 3.049 3.709 . 0 0 "[ . 1]" 2
269 2 27 ILE H 2 28 ARG H 4.000 . 5.000 2.385 2.365 2.404 . 0 0 "[ . 1]" 2
270 2 27 ILE HA 2 30 ARG H 4.000 . 5.000 3.335 3.210 3.387 . 0 0 "[ . 1]" 2
271 2 27 ILE HA 2 31 HIS H 4.000 . 5.000 4.723 4.058 4.995 . 0 0 "[ . 1]" 2
272 2 27 ILE H 2 27 ILE HB 4.000 . 5.000 2.582 2.520 2.647 . 0 0 "[ . 1]" 2
273 2 27 ILE HB 2 29 ARG H 4.000 . 5.000 5.010 4.980 5.042 0.042 8 0 "[ . 1]" 2
274 2 27 ILE H 2 27 ILE QG 4.000 . 5.000 2.232 2.099 2.333 . 0 0 "[ . 1]" 2
275 2 28 ARG H 2 28 ARG HB2 4.000 . 5.000 2.230 2.190 2.278 . 0 0 "[ . 1]" 2
276 2 28 ARG H 2 29 ARG H 4.000 . 5.000 2.609 2.585 2.636 . 0 0 "[ . 1]" 2
277 2 29 ARG H 2 30 ARG H 4.000 . 5.000 2.396 2.387 2.423 . 0 0 "[ . 1]" 2
278 2 29 ARG H 2 29 ARG HB2 4.000 . 5.000 2.306 2.278 2.326 . 0 0 "[ . 1]" 2
279 2 29 ARG H 2 29 ARG QD 4.000 . 5.000 4.088 3.941 4.461 . 0 0 "[ . 1]" 2
280 2 29 ARG H 2 29 ARG QG 4.000 . 5.000 2.823 2.658 3.894 . 0 0 "[ . 1]" 2
281 2 30 ARG H 2 31 HIS H 4.000 . 5.000 2.363 2.326 2.407 . 0 0 "[ . 1]" 2
282 2 30 ARG HA 2 31 HIS H 4.000 . 5.000 3.443 3.437 3.446 . 0 0 "[ . 1]" 2
283 2 30 ARG H 2 30 ARG HB2 4.000 . 5.000 2.321 2.307 2.330 . 0 0 "[ . 1]" 2
284 2 31 HIS H 2 32 ILE H 4.000 . 5.000 2.543 2.378 2.600 . 0 0 "[ . 1]" 2
285 2 31 HIS HA 2 32 ILE H 4.000 . 5.000 3.438 3.404 3.491 . 0 0 "[ . 1]" 2
286 2 31 HIS H 2 31 HIS HB2 4.000 . 5.000 2.277 2.244 2.308 . 0 0 "[ . 1]" 2
287 2 31 HIS HB2 2 32 ILE H 4.000 . 5.000 3.328 3.010 3.993 . 0 0 "[ . 1]" 2
288 2 32 ILE H 2 32 ILE HB 3.000 . 3.300 2.758 2.725 2.793 . 0 0 "[ . 1]" 2
289 2 32 ILE HB 2 33 VAL H 4.000 . 5.000 3.235 2.915 3.374 . 0 0 "[ . 1]" 2
290 2 32 ILE H 2 32 ILE MD 4.000 . 5.000 3.015 2.809 3.084 . 0 0 "[ . 1]" 2
291 2 32 ILE H 2 32 ILE QG 4.000 . 5.000 1.941 1.880 2.037 . 0 0 "[ . 1]" 2
292 2 33 VAL H 2 33 VAL HA 3.000 . 3.300 2.926 2.920 2.931 . 0 0 "[ . 1]" 2
293 2 33 VAL H 2 33 VAL HB 4.000 . 5.000 2.758 2.736 2.807 . 0 0 "[ . 1]" 2
294 2 33 VAL H 2 33 VAL QG 3.000 . 3.300 2.084 2.026 2.147 . 0 0 "[ . 1]" 2
295 2 35 LYS H 2 35 LYS HA 3.000 . 3.300 2.930 2.910 2.943 . 0 0 "[ . 1]" 2
296 2 35 LYS H 2 35 LYS HB2 3.000 . 3.300 2.481 2.339 2.634 . 0 0 "[ . 1]" 2
297 2 37 THR H 2 38 LEU H 4.000 . 5.000 2.400 2.372 2.422 . 0 0 "[ . 1]" 2
298 2 37 THR HB 2 38 LEU H 4.000 . 5.000 3.810 2.932 4.288 . 0 0 "[ . 1]" 2
299 2 37 THR H 2 37 THR HG1 4.000 . 5.000 2.237 1.687 3.062 0.113 6 0 "[ . 1]" 2
300 2 38 LEU H 2 40 ARG H 3.000 . 3.300 3.561 3.514 3.597 0.297 4 0 "[ . 1]" 2
301 2 38 LEU H 2 38 LEU HA 2.500 . 2.800 2.904 2.901 2.908 0.108 5 0 "[ . 1]" 2
302 2 38 LEU H 2 38 LEU HB2 3.000 . 3.300 2.366 2.199 2.544 . 0 0 "[ . 1]" 2
303 2 38 LEU H 2 38 LEU QD 4.000 . 5.000 3.217 2.281 3.745 . 0 0 "[ . 1]" 2
304 2 39 ARG H 2 40 ARG H 3.000 . 3.300 2.256 1.904 2.522 . 0 0 "[ . 1]" 2
305 2 39 ARG H 2 42 LEU H 3.000 . 3.300 3.717 3.660 3.763 0.463 9 0 "[ . 1]" 2
306 2 39 ARG H 2 39 ARG QD 4.000 . 5.000 4.067 3.708 4.484 . 0 0 "[ . 1]" 2
307 2 40 ARG H 2 40 ARG HB2 4.000 . 5.000 2.247 2.132 2.353 . 0 0 "[ . 1]" 2
308 2 40 ARG H 2 40 ARG QD 4.000 . 5.000 4.016 3.915 4.188 . 0 0 "[ . 1]" 2
309 2 40 ARG H 2 40 ARG QG 4.000 . 5.000 2.839 2.571 3.165 . 0 0 "[ . 1]" 2
310 2 41 LEU H 2 41 LEU HA 2.500 . 2.800 2.923 2.917 2.926 0.126 8 0 "[ . 1]" 2
311 2 41 LEU H 2 41 LEU HB2 3.000 . 3.300 2.446 2.298 2.572 . 0 0 "[ . 1]" 2
312 2 42 LEU H 2 42 LEU HA 2.500 . 2.800 2.877 2.830 2.925 0.125 10 0 "[ . 1]" 2
313 2 42 LEU H 2 42 LEU HB2 3.000 . 3.300 2.313 2.240 2.409 . 0 0 "[ . 1]" 2
314 2 43 GLN H 2 44 GLU H 4.000 . 5.000 2.402 2.255 2.566 . 0 0 "[ . 1]" 2
315 2 44 GLU H 2 44 GLU HB2 4.000 . 5.000 2.311 2.287 2.333 . 0 0 "[ . 1]" 2
316 2 44 GLU H 2 45 ARG H 4.000 . 5.000 2.416 2.372 2.463 . 0 0 "[ . 1]" 2
317 2 45 ARG H 2 48 VAL H 4.000 . 5.000 5.022 4.874 5.105 0.105 8 0 "[ . 1]" 2
318 2 45 ARG H 2 45 ARG HB2 3.000 . 3.300 2.337 2.191 2.397 . 0 0 "[ . 1]" 2
319 2 45 ARG H 2 45 ARG QD 4.000 . 5.000 4.320 3.969 4.475 . 0 0 "[ . 1]" 2
320 2 45 ARG H 2 45 ARG QG 4.000 . 5.000 3.469 2.821 4.104 . 0 0 "[ . 1]" 2
321 2 45 ARG H 2 46 GLU H . . 3.300 2.345 2.291 2.368 . 0 0 "[ . 1]" 2
322 2 46 GLU H 2 46 GLU HA 3.000 . 3.300 2.886 2.811 2.948 . 0 0 "[ . 1]" 2
323 2 46 GLU H 2 46 GLU HB2 4.000 . 5.000 2.304 2.142 2.481 . 0 0 "[ . 1]" 2
324 2 47 LEU HA 2 48 VAL H 2.500 . 2.800 3.045 2.839 3.202 0.402 4 0 "[ . 1]" 2
325 2 47 LEU HA 2 49 GLU H 4.000 . 5.000 4.192 3.872 5.011 0.011 9 0 "[ . 1]" 2
326 2 47 LEU H 2 47 LEU HB2 3.000 . 3.300 2.716 2.292 3.371 0.071 10 0 "[ . 1]" 2
327 2 47 LEU HB2 2 48 VAL H 4.000 . 5.000 4.110 3.590 4.525 . 0 0 "[ . 1]" 2
328 2 48 VAL HA 2 49 GLU H 2.500 . 2.800 2.619 2.515 2.800 . 0 0 "[ . 1]" 2
329 2 48 VAL H 2 48 VAL HB 4.000 . 5.000 3.096 2.879 3.739 . 0 0 "[ . 1]" 2
330 2 48 VAL H 2 48 VAL QG 3.000 . 3.300 2.467 2.455 2.482 . 0 0 "[ . 1]" 2
331 2 48 VAL H 2 49 GLU H . . 3.300 2.958 2.535 3.203 . 0 0 "[ . 1]" 2
332 2 49 GLU H 2 49 GLU HA 3.000 . 3.300 2.934 2.923 2.946 . 0 0 "[ . 1]" 2
333 2 49 GLU H 2 49 GLU HB2 3.000 . 3.300 2.405 2.354 2.490 . 0 0 "[ . 1]" 2
334 2 49 GLU H 2 49 GLU QG 4.000 . 5.000 3.090 2.816 4.007 . 0 0 "[ . 1]" 2
335 2 51 LEU H 2 51 LEU HA 2.500 . 2.800 2.902 2.901 2.903 0.103 3 0 "[ . 1]" 2
336 2 51 LEU HA 2 52 THR H 2.500 . 2.800 2.244 2.243 2.246 . 0 0 "[ . 1]" 2
337 2 51 LEU H 2 51 LEU HB2 3.000 . 3.300 2.911 2.784 3.060 . 0 0 "[ . 1]" 2
338 2 51 LEU H 2 52 THR H 3.000 . 3.300 3.501 3.500 3.503 0.203 6 0 "[ . 1]" 2
339 2 52 THR H 2 52 THR HB 4.000 . 5.000 3.696 3.343 3.816 . 0 0 "[ . 1]" 2
340 2 52 THR H 2 52 THR HG1 4.000 . 5.000 2.443 1.768 3.024 0.032 7 0 "[ . 1]" 2
341 2 53 PRO HA 2 54 SER H 3.000 . 3.300 2.399 2.133 3.316 0.016 9 0 "[ . 1]" 2
342 2 53 PRO HA 2 55 GLY H 3.000 . 3.300 3.342 3.308 3.357 0.057 6 0 "[ . 1]" 2
343 2 54 SER H 2 54 SER HA 3.000 . 3.300 2.798 2.269 2.947 . 0 0 "[ . 1]" 2
344 2 54 SER HA 2 55 GLY H 4.000 . 5.000 3.267 3.034 3.362 . 0 0 "[ . 1]" 2
345 2 54 SER H 2 54 SER HB2 4.000 . 5.000 3.227 2.472 3.741 . 0 0 "[ . 1]" 2
346 2 58 LEU H 2 58 LEU HA 2.500 . 2.800 2.891 2.812 2.901 0.101 6 0 "[ . 1]" 2
347 2 58 LEU H 2 58 LEU HB2 2.500 . 2.800 2.382 2.281 2.448 . 0 0 "[ . 1]" 2
348 2 10 VAL HA 2 11 GLY H 3.000 . 3.300 3.509 3.502 3.515 0.215 3 0 "[ . 1]" 2
349 2 10 VAL HB 2 11 GLY H 4.000 . 5.000 3.684 3.640 3.719 . 0 0 "[ . 1]" 2
350 2 11 GLY QA 2 12 ALA H 4.000 . 5.000 2.647 2.640 2.653 . 0 0 "[ . 1]" 2
351 2 15 LEU HA 2 19 VAL H 4.000 . 5.000 3.975 3.903 4.043 . 0 0 "[ . 1]" 2
352 2 17 LEU HB2 2 18 VAL H 4.000 . 5.000 3.348 2.651 3.644 . 0 0 "[ . 1]" 2
353 2 18 VAL H 2 18 VAL HB 4.000 . 5.000 2.558 2.525 2.574 . 0 0 "[ . 1]" 2
354 2 18 VAL H 2 18 VAL QG 3.000 . 3.300 2.102 2.069 2.155 . 0 0 "[ . 1]" 2
355 2 21 LEU HA 2 24 GLY H 4.000 . 5.000 3.717 3.651 3.929 . 0 0 "[ . 1]" 2
356 2 22 GLY QA 2 23 ILE H 4.000 . 5.000 2.595 2.547 2.628 . 0 0 "[ . 1]" 2
357 2 22 GLY QA 2 26 PHE H 4.000 . 5.000 4.003 3.967 4.032 . 0 0 "[ . 1]" 2
358 2 23 ILE H 2 23 ILE HB 3.000 . 3.300 2.658 2.590 2.690 . 0 0 "[ . 1]" 2
359 2 23 ILE HB 2 24 GLY H 4.000 . 5.000 2.721 2.627 2.813 . 0 0 "[ . 1]" 2
360 2 23 ILE H 2 23 ILE QG 4.000 . 5.000 1.953 1.897 2.064 . 0 0 "[ . 1]" 2
361 2 24 GLY QA 2 25 LEU H 4.000 . 5.000 2.665 2.648 2.682 . 0 0 "[ . 1]" 2
362 2 25 LEU H 2 25 LEU HA 3.000 . 3.300 2.861 2.856 2.865 . 0 0 "[ . 1]" 2
363 2 25 LEU H 2 25 LEU HB2 4.000 . 5.000 2.348 2.332 2.360 . 0 0 "[ . 1]" 2
364 2 25 LEU HB2 2 26 PHE H 4.000 . 5.000 3.031 2.985 3.055 . 0 0 "[ . 1]" 2
365 2 25 LEU H 2 25 LEU QD 4.000 . 5.000 3.148 3.122 3.192 . 0 0 "[ . 1]" 2
366 2 25 LEU H 2 25 LEU HG 3.000 . 3.300 2.655 2.638 2.681 . 0 0 "[ . 1]" 2
367 2 25 LEU H 2 26 PHE H 3.000 . 3.300 2.486 2.475 2.499 . 0 0 "[ . 1]" 2
368 2 26 PHE H 2 27 ILE H 4.000 . 5.000 2.518 2.484 2.558 . 0 0 "[ . 1]" 2
369 2 26 PHE H 2 26 PHE QD 4.000 . 5.000 3.794 2.992 4.105 . 0 0 "[ . 1]" 2
370 2 29 ARG HB2 2 30 ARG H 4.000 . 5.000 3.206 2.823 3.869 . 0 0 "[ . 1]" 2
371 2 36 ARG H 2 36 ARG HA 2.500 . 2.800 2.781 2.268 2.932 0.132 8 0 "[ . 1]" 2
372 2 36 ARG H 2 36 ARG HB2 3.000 . 3.300 2.628 2.317 3.360 0.060 9 0 "[ . 1]" 2
373 2 37 THR H 2 39 ARG H 4.000 . 5.000 3.894 3.707 4.184 . 0 0 "[ . 1]" 2
374 2 40 ARG HB2 2 41 LEU H 3.000 . 3.300 3.116 2.962 3.224 . 0 0 "[ . 1]" 2
375 2 55 GLY QA 2 56 GLU H 4.000 . 5.000 2.347 2.130 2.571 . 0 0 "[ . 1]" 2
376 2 56 GLU H 2 56 GLU HB2 4.000 . 5.000 2.565 2.389 3.498 . 0 0 "[ . 1]" 2
377 2 57 LYS H 2 57 LYS HA 2.500 . 2.800 2.889 2.888 2.891 0.091 8 0 "[ . 1]" 2
378 2 57 LYS H 2 57 LYS HB2 3.000 . 3.300 2.330 2.326 2.346 . 0 0 "[ . 1]" 2
379 2 57 LYS HB2 2 59 TRP H 4.000 . 5.000 4.735 4.672 5.028 0.028 2 0 "[ . 1]" 2
380 2 58 LEU HA 2 59 TRP H 3.000 . 3.300 3.334 3.323 3.354 0.054 2 0 "[ . 1]" 2
381 2 17 LEU H 2 18 VAL H 2.500 . 2.800 2.634 2.617 2.659 . 0 0 "[ . 1]" 2
382 2 38 LEU H 2 39 ARG H 3.000 . 3.300 2.211 2.171 2.258 . 0 0 "[ . 1]" 2
383 2 41 LEU H 2 43 GLN H 4.000 . 5.000 3.960 3.754 4.180 . 0 0 "[ . 1]" 2
384 2 42 LEU H 2 44 GLU H 3.000 . 3.300 3.517 3.432 3.595 0.295 3 0 "[ . 1]" 2
385 2 44 GLU H 2 46 GLU H 4.000 . 5.000 3.673 3.456 4.006 . 0 0 "[ . 1]" 2
386 2 47 LEU H 2 49 GLU H 4.000 . 5.000 4.918 4.631 5.023 0.023 3 0 "[ . 1]" 2
387 2 9 LEU HA 2 9 LEU MD1 4.000 . 5.000 3.899 3.896 3.907 . 0 0 "[ . 1]" 2
388 2 9 LEU HA 2 12 ALA MB 3.000 . 3.300 3.160 3.158 3.166 . 0 0 "[ . 1]" 2
389 2 9 LEU HB2 2 10 VAL MG1 3.000 . 3.300 3.293 3.280 3.296 . 0 0 "[ . 1]" 2
390 2 10 VAL H 2 10 VAL MG1 4.000 . 5.000 2.236 2.228 2.248 . 0 0 "[ . 1]" 2
391 2 10 VAL HA 2 10 VAL MG1 3.000 . 3.300 2.349 2.347 2.352 . 0 0 "[ . 1]" 2
392 2 14 LEU HA 2 14 LEU MD1 2.500 . 2.800 2.689 2.685 2.692 . 0 0 "[ . 1]" 2
393 2 11 GLY HA3 2 14 LEU HB2 4.000 . 5.000 4.835 4.812 4.852 . 0 0 "[ . 1]" 2
394 2 12 ALA HA 2 15 LEU HB2 4.000 . 5.000 2.698 2.675 2.741 . 0 0 "[ . 1]" 2
395 2 13 LEU HA 2 16 LEU HB2 3.000 . 3.300 3.316 3.301 3.326 0.026 3 0 "[ . 1]" 2
396 2 17 LEU HA 2 20 ALA MB 3.000 . 3.300 2.804 2.725 2.875 . 0 0 "[ . 1]" 2
397 2 19 VAL H 2 19 VAL MG1 4.000 . 5.000 3.777 3.772 3.784 . 0 0 "[ . 1]" 2
398 2 19 VAL HA 2 21 LEU H 4.000 . 5.000 4.453 4.412 4.498 . 0 0 "[ . 1]" 2
399 2 24 GLY QA 2 27 ILE HB 4.000 . 5.000 3.401 3.256 3.512 . 0 0 "[ . 1]" 2
400 2 24 GLY HA3 2 27 ILE HB 4.000 . 5.000 5.110 4.969 5.209 0.209 1 0 "[ . 1]" 2
401 2 39 ARG HA 2 42 LEU HB2 4.000 . 5.000 2.257 1.995 2.750 . 0 0 "[ . 1]" 2
402 2 37 THR HA 2 40 ARG HB2 4.000 . 5.000 2.596 2.281 2.976 . 0 0 "[ . 1]" 2
403 2 38 LEU HA 2 41 LEU HB2 2.500 . 2.800 2.519 2.341 2.786 . 0 0 "[ . 1]" 2
404 2 43 GLN HA 2 46 GLU HB2 3.000 . 3.300 2.645 2.310 3.174 . 0 0 "[ . 1]" 2
405 2 35 LYS QB 2 36 ARG H 4.000 . 5.000 2.880 2.532 3.752 . 0 0 "[ . 1]" 2
406 2 34 ARG QD 2 38 LEU QB 4.000 . 5.000 3.917 3.358 3.986 . 0 0 "[ . 1]" 2
407 2 44 GLU QB 2 45 ARG H 4.000 . 5.000 2.741 2.505 3.070 . 0 0 "[ . 1]" 2
408 2 40 ARG H 2 41 LEU H 4.000 . 5.000 2.298 2.242 2.328 . 0 0 "[ . 1]" 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 72
_Distance_constraint_stats_list.Viol_count 422
_Distance_constraint_stats_list.Viol_total 219.024
_Distance_constraint_stats_list.Viol_max 0.126
_Distance_constraint_stats_list.Viol_rms 0.0365
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0304
_Distance_constraint_stats_list.Viol_average_violations_only 0.0519
_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 6 ALA 0.403 0.047 3 0 "[ . 1]"
1 8 GLY 1.845 0.109 6 0 "[ . 1]"
1 9 LEU 0.191 0.028 4 0 "[ . 1]"
1 10 VAL 1.636 0.126 1 0 "[ . 1]"
1 11 GLY 0.984 0.101 2 0 "[ . 1]"
1 12 ALA 1.845 0.109 6 0 "[ . 1]"
1 13 LEU 0.987 0.090 1 0 "[ . 1]"
1 14 LEU 2.323 0.126 1 0 "[ . 1]"
1 15 LEU 1.617 0.101 2 0 "[ . 1]"
1 16 LEU 0.067 0.011 4 0 "[ . 1]"
1 17 LEU 1.159 0.090 1 0 "[ . 1]"
1 18 VAL 1.469 0.092 8 0 "[ . 1]"
1 19 VAL 1.404 0.064 1 0 "[ . 1]"
1 20 ALA 0.378 0.049 4 0 "[ . 1]"
1 21 LEU 0.692 0.053 4 0 "[ . 1]"
1 22 GLY 1.115 0.082 6 0 "[ . 1]"
1 23 ILE 1.134 0.100 1 0 "[ . 1]"
1 24 GLY 0.757 0.056 9 0 "[ . 1]"
1 25 LEU 0.328 0.053 4 0 "[ . 1]"
1 26 PHE 0.735 0.082 6 0 "[ . 1]"
1 27 ILE 0.362 0.100 1 0 "[ . 1]"
1 28 ARG 0.446 0.056 9 0 "[ . 1]"
2 6 ALA 0.403 0.046 3 0 "[ . 1]"
2 8 GLY 1.843 0.109 2 0 "[ . 1]"
2 9 LEU 0.193 0.027 4 0 "[ . 1]"
2 10 VAL 1.638 0.126 5 0 "[ . 1]"
2 11 GLY 0.994 0.101 2 0 "[ . 1]"
2 12 ALA 1.843 0.109 2 0 "[ . 1]"
2 13 LEU 0.994 0.090 1 0 "[ . 1]"
2 14 LEU 2.324 0.126 5 0 "[ . 1]"
2 15 LEU 1.628 0.101 2 0 "[ . 1]"
2 16 LEU 0.066 0.012 4 0 "[ . 1]"
2 17 LEU 1.169 0.090 1 0 "[ . 1]"
2 18 VAL 1.473 0.092 8 0 "[ . 1]"
2 19 VAL 1.405 0.065 1 0 "[ . 1]"
2 20 ALA 0.376 0.049 4 0 "[ . 1]"
2 21 LEU 0.695 0.053 4 0 "[ . 1]"
2 22 GLY 1.118 0.083 6 0 "[ . 1]"
2 23 ILE 1.139 0.099 1 0 "[ . 1]"
2 24 GLY 0.756 0.056 9 0 "[ . 1]"
2 25 LEU 0.326 0.053 4 0 "[ . 1]"
2 26 PHE 0.735 0.083 6 0 "[ . 1]"
2 27 ILE 0.367 0.099 1 0 "[ . 1]"
2 28 ARG 0.445 0.056 9 0 "[ . 1]"
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 6 ALA O 2 10 VAL N 2.800 2.700 3.000 2.991 2.985 3.001 0.001 3 0 "[ . 1]" 3
2 2 6 ALA O 2 10 VAL H 1.900 . 2.000 2.040 2.037 2.046 0.046 3 0 "[ . 1]" 3
3 2 8 GLY O 2 12 ALA N 2.800 2.700 3.000 3.078 3.072 3.082 0.082 2 0 "[ . 1]" 3
4 2 8 GLY O 2 12 ALA H 1.900 . 2.000 2.106 2.102 2.109 0.109 2 0 "[ . 1]" 3
5 2 9 LEU O 2 13 LEU N 2.800 2.700 3.000 2.705 2.699 2.721 0.001 8 0 "[ . 1]" 3
6 2 9 LEU O 2 13 LEU H 1.900 . 2.000 1.781 1.773 1.800 0.027 4 0 "[ . 1]" 3
7 2 10 VAL O 2 14 LEU N 2.800 2.700 3.000 2.995 2.983 3.005 0.005 10 0 "[ . 1]" 3
8 2 10 VAL O 2 14 LEU H 1.900 . 2.000 2.123 2.117 2.126 0.126 5 0 "[ . 1]" 3
9 2 11 GLY O 2 15 LEU N 2.800 2.700 3.000 2.969 2.960 2.974 . 0 0 "[ . 1]" 3
10 2 11 GLY O 2 15 LEU H 1.900 . 2.000 2.099 2.096 2.101 0.101 2 0 "[ . 1]" 3
11 2 12 ALA O 2 16 LEU N 2.800 2.700 3.000 2.733 2.711 2.758 . 0 0 "[ . 1]" 3
12 2 12 ALA O 2 16 LEU H 1.900 . 2.000 1.837 1.811 1.880 . 0 0 "[ . 1]" 3
13 2 13 LEU O 2 17 LEU N 2.800 2.700 3.000 2.910 2.875 2.955 . 0 0 "[ . 1]" 3
14 2 13 LEU O 2 17 LEU H 1.900 . 2.000 2.080 2.072 2.090 0.090 1 0 "[ . 1]" 3
15 2 14 LEU O 2 18 VAL N 2.800 2.700 3.000 3.021 3.009 3.036 0.036 10 0 "[ . 1]" 3
16 2 14 LEU O 2 18 VAL H 1.900 . 2.000 2.088 2.083 2.092 0.092 8 0 "[ . 1]" 3
17 2 15 LEU O 2 19 VAL N 2.800 2.700 3.000 3.002 2.992 3.011 0.011 6 0 "[ . 1]" 3
18 2 15 LEU O 2 19 VAL H 1.900 . 2.000 2.059 2.051 2.065 0.065 1 0 "[ . 1]" 3
19 2 16 LEU O 2 20 ALA N 2.800 2.700 3.000 2.899 2.880 2.910 . 0 0 "[ . 1]" 3
20 2 16 LEU O 2 20 ALA H 1.900 . 2.000 2.007 2.003 2.012 0.012 4 0 "[ . 1]" 3
21 2 17 LEU O 2 21 LEU N 2.800 2.700 3.000 2.911 2.894 2.938 . 0 0 "[ . 1]" 3
22 2 17 LEU O 2 21 LEU H 1.900 . 2.000 2.037 2.030 2.050 0.050 3 0 "[ . 1]" 3
23 2 18 VAL O 2 22 GLY N 2.800 2.700 3.000 2.914 2.888 2.973 . 0 0 "[ . 1]" 3
24 2 18 VAL O 2 22 GLY H 1.900 . 2.000 2.038 2.024 2.052 0.052 10 0 "[ . 1]" 3
25 2 19 VAL O 2 23 ILE N 2.800 2.700 3.000 3.013 2.926 3.039 0.039 6 0 "[ . 1]" 3
26 2 19 VAL O 2 23 ILE H 1.900 . 2.000 2.050 2.022 2.058 0.058 6 0 "[ . 1]" 3
27 2 20 ALA O 2 24 GLY N 2.800 2.700 3.000 2.873 2.762 2.939 . 0 0 "[ . 1]" 3
28 2 20 ALA O 2 24 GLY H 1.900 . 2.000 2.031 2.021 2.049 0.049 4 0 "[ . 1]" 3
29 2 21 LEU O 2 25 LEU N 2.800 2.700 3.000 2.952 2.926 2.975 . 0 0 "[ . 1]" 3
30 2 21 LEU O 2 25 LEU H 1.900 . 2.000 2.033 2.016 2.053 0.053 4 0 "[ . 1]" 3
31 2 22 GLY O 2 26 PHE N 2.800 2.700 3.000 2.853 2.807 2.892 . 0 0 "[ . 1]" 3
32 2 22 GLY O 2 26 PHE H 1.900 . 2.000 2.074 2.061 2.083 0.083 6 0 "[ . 1]" 3
33 2 23 ILE O 2 27 ILE N 2.800 2.700 3.000 2.933 2.886 3.003 0.003 1 0 "[ . 1]" 3
34 2 23 ILE O 2 27 ILE H 1.900 . 2.000 2.036 2.003 2.099 0.099 1 0 "[ . 1]" 3
35 2 24 GLY O 2 28 ARG N 2.800 2.700 3.000 2.917 2.867 2.950 . 0 0 "[ . 1]" 3
36 2 24 GLY O 2 28 ARG H 1.900 . 2.000 2.045 2.033 2.056 0.056 9 0 "[ . 1]" 3
37 1 6 ALA O 1 10 VAL N 2.800 2.700 3.000 2.991 2.986 3.001 0.001 3 0 "[ . 1]" 3
38 1 6 ALA O 1 10 VAL H 1.900 . 2.000 2.040 2.037 2.047 0.047 3 0 "[ . 1]" 3
39 1 8 GLY O 1 12 ALA N 2.800 2.700 3.000 3.079 3.072 3.082 0.082 2 0 "[ . 1]" 3
40 1 8 GLY O 1 12 ALA H 1.900 . 2.000 2.106 2.102 2.109 0.109 6 0 "[ . 1]" 3
41 1 9 LEU O 1 13 LEU N 2.800 2.700 3.000 2.705 2.699 2.721 0.001 2 0 "[ . 1]" 3
42 1 9 LEU O 1 13 LEU H 1.900 . 2.000 1.781 1.772 1.801 0.028 4 0 "[ . 1]" 3
43 1 10 VAL O 1 14 LEU N 2.800 2.700 3.000 2.995 2.983 3.005 0.005 10 0 "[ . 1]" 3
44 1 10 VAL O 1 14 LEU H 1.900 . 2.000 2.123 2.117 2.126 0.126 1 0 "[ . 1]" 3
45 1 11 GLY O 1 15 LEU N 2.800 2.700 3.000 2.968 2.958 2.973 . 0 0 "[ . 1]" 3
46 1 11 GLY O 1 15 LEU H 1.900 . 2.000 2.098 2.094 2.101 0.101 2 0 "[ . 1]" 3
47 1 12 ALA O 1 16 LEU N 2.800 2.700 3.000 2.732 2.710 2.757 . 0 0 "[ . 1]" 3
48 1 12 ALA O 1 16 LEU H 1.900 . 2.000 1.837 1.811 1.879 . 0 0 "[ . 1]" 3
49 1 13 LEU O 1 17 LEU N 2.800 2.700 3.000 2.911 2.875 2.957 . 0 0 "[ . 1]" 3
50 1 13 LEU O 1 17 LEU H 1.900 . 2.000 2.080 2.072 2.090 0.090 1 0 "[ . 1]" 3
51 1 14 LEU O 1 18 VAL N 2.800 2.700 3.000 3.020 3.009 3.036 0.036 10 0 "[ . 1]" 3
52 1 14 LEU O 1 18 VAL H 1.900 . 2.000 2.089 2.085 2.092 0.092 8 0 "[ . 1]" 3
53 1 15 LEU O 1 19 VAL N 2.800 2.700 3.000 3.002 2.993 3.012 0.012 6 0 "[ . 1]" 3
54 1 15 LEU O 1 19 VAL H 1.900 . 2.000 2.059 2.052 2.064 0.064 1 0 "[ . 1]" 3
55 1 16 LEU O 1 20 ALA N 2.800 2.700 3.000 2.899 2.880 2.909 . 0 0 "[ . 1]" 3
56 1 16 LEU O 1 20 ALA H 1.900 . 2.000 2.007 2.004 2.011 0.011 4 0 "[ . 1]" 3
57 1 17 LEU O 1 21 LEU N 2.800 2.700 3.000 2.911 2.893 2.938 . 0 0 "[ . 1]" 3
58 1 17 LEU O 1 21 LEU H 1.900 . 2.000 2.036 2.030 2.049 0.049 3 0 "[ . 1]" 3
59 1 18 VAL O 1 22 GLY N 2.800 2.700 3.000 2.914 2.887 2.974 . 0 0 "[ . 1]" 3
60 1 18 VAL O 1 22 GLY H 1.900 . 2.000 2.038 2.025 2.051 0.051 10 0 "[ . 1]" 3
61 1 19 VAL O 1 23 ILE N 2.800 2.700 3.000 3.013 2.924 3.039 0.039 2 0 "[ . 1]" 3
62 1 19 VAL O 1 23 ILE H 1.900 . 2.000 2.050 2.022 2.060 0.060 6 0 "[ . 1]" 3
63 1 20 ALA O 1 24 GLY N 2.800 2.700 3.000 2.873 2.762 2.940 . 0 0 "[ . 1]" 3
64 1 20 ALA O 1 24 GLY H 1.900 . 2.000 2.031 2.023 2.049 0.049 4 0 "[ . 1]" 3
65 1 21 LEU O 1 25 LEU N 2.800 2.700 3.000 2.952 2.926 2.974 . 0 0 "[ . 1]" 3
66 1 21 LEU O 1 25 LEU H 1.900 . 2.000 2.033 2.015 2.053 0.053 4 0 "[ . 1]" 3
67 1 22 GLY O 1 26 PHE N 2.800 2.700 3.000 2.853 2.808 2.892 . 0 0 "[ . 1]" 3
68 1 22 GLY O 1 26 PHE H 1.900 . 2.000 2.073 2.061 2.082 0.082 6 0 "[ . 1]" 3
69 1 23 ILE O 1 27 ILE N 2.800 2.700 3.000 2.934 2.886 3.004 0.004 1 0 "[ . 1]" 3
70 1 23 ILE O 1 27 ILE H 1.900 . 2.000 2.036 2.001 2.100 0.100 1 0 "[ . 1]" 3
71 1 24 GLY O 1 28 ARG N 2.800 2.700 3.000 2.916 2.867 2.950 . 0 0 "[ . 1]" 3
72 1 24 GLY O 1 28 ARG H 1.900 . 2.000 2.045 2.032 2.056 0.056 9 0 "[ . 1]" 3
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