NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
535723 |
2wwv   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2wwv
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 108
_Distance_constraint_stats_list.Viol_count 106
_Distance_constraint_stats_list.Viol_total 384.743
_Distance_constraint_stats_list.Viol_max 0.099
_Distance_constraint_stats_list.Viol_rms 0.0050
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0004
_Distance_constraint_stats_list.Viol_average_violations_only 0.0399
_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 9 MET 1.256 0.097 75 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]"
1 12 ILE 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]"
1 13 ILE 0.556 0.093 32 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]"
1 73 VAL 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]"
3 59 ILE 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]"
3 68 MET 3.654 0.099 27 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]"
3 70 VAL 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]"
3 71 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]"
3 74 LEU 0.018 0.018 76 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]"
3 75 VAL 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]"
3 78 GLN 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]"
4 6 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]"
4 7 PHE 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]"
4 8 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]"
4 9 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]"
4 10 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]"
4 11 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]"
4 12 MET 0.018 0.018 76 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]"
4 13 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]"
4 14 THR 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]"
4 15 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]"
4 16 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]"
4 17 LEU 1.256 0.097 75 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]"
4 36 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]"
4 37 PHE 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]"
4 39 GLU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]"
4 41 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]"
4 42 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]"
4 45 LYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]"
4 46 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]"
4 52 VAL 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]"
4 53 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]"
4 54 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]"
4 55 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]"
4 58 ILE 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]"
4 60 TYR 0.556 0.093 32 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]"
4 85 VAL 2.397 0.099 27 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]"
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 9 MET ME 4 17 LEU MD1 5.000 . 6.500 6.314 6.026 6.513 0.013 41 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
2 1 9 MET ME 4 17 LEU MD2 4.000 . 5.500 5.342 5.075 5.597 0.097 75 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
3 1 12 ILE MD 4 9 SER QB 5.000 . 6.500 5.451 5.006 5.788 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
4 1 12 ILE MD 4 10 ALA MB 4.000 . 6.000 3.594 3.357 3.916 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
5 1 12 ILE MD 4 12 MET QB 5.000 2.800 6.500 4.692 4.185 5.062 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
6 1 12 ILE MD 4 12 MET ME 5.000 . 7.000 5.475 4.919 6.488 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
7 1 13 ILE MD 4 9 SER HA 3.000 . 4.000 2.353 1.941 3.050 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
8 1 13 ILE MD 4 58 ILE MG 3.000 . 4.500 1.954 1.805 2.212 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
9 1 13 ILE MD 4 60 TYR QD 4.000 . 6.500 5.597 5.409 5.806 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
10 1 13 ILE MD 4 60 TYR QE 3.000 . 4.000 3.909 3.637 4.093 0.093 32 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
11 1 73 VAL H 4 12 MET ME 5.000 . 6.500 5.909 5.499 6.423 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
12 1 73 VAL QG 4 13 SER QB 5.000 . 6.500 5.607 4.973 6.112 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
13 1 73 VAL MG1 4 12 MET ME 4.000 . 6.000 4.246 3.947 4.674 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
14 1 73 VAL MG1 4 12 MET QG 5.000 . 6.500 4.182 3.511 4.742 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
15 1 73 VAL MG1 4 13 SER HA 4.000 . 6.500 6.001 5.529 6.479 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
16 1 73 VAL MG2 4 12 MET ME 4.000 . 6.500 6.050 5.698 6.465 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
17 1 73 VAL MG2 4 12 MET QG 5.000 . 7.500 6.264 5.526 6.856 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
18 3 59 ILE MD 4 11 GLY QA 4.000 . 5.500 2.686 2.391 2.989 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
19 3 59 ILE MD 4 12 MET HA 3.000 . 4.000 3.351 2.944 3.781 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
20 3 59 ILE MD 4 12 MET QB 3.000 . 4.500 2.506 2.327 2.926 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
21 3 59 ILE MD 4 12 MET ME 4.000 . 6.000 3.406 2.786 4.010 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
22 3 59 ILE MD 4 15 SER HA 5.000 . 6.500 4.478 4.342 4.765 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
23 3 68 MET ME 4 16 LEU QD 2.500 . 3.700 2.255 1.852 3.219 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
24 3 68 MET ME 4 16 LEU HG 4.000 . 5.200 4.378 3.670 5.138 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
25 3 68 MET ME 4 85 VAL HB 4.000 . 5.500 5.149 4.408 5.580 0.080 11 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
26 3 68 MET ME 4 85 VAL MG1 3.000 . 4.500 4.413 3.858 4.599 0.099 27 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
27 3 68 MET ME 4 85 VAL MG2 4.000 . 5.500 3.915 2.921 4.936 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
28 3 68 MET QG 4 16 LEU QD 4.000 . 5.200 3.582 2.066 4.794 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
29 3 70 VAL H 4 12 MET ME 5.000 . 6.500 5.308 4.824 6.397 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
30 3 70 VAL QG 4 12 MET ME 3.000 . 4.500 2.172 1.892 2.934 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
31 3 71 SER H 4 12 MET ME 5.000 . 6.500 5.402 4.339 6.104 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
32 3 74 LEU MD1 4 12 MET ME 3.000 . 4.500 4.223 3.783 4.518 0.018 76 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
33 3 74 LEU MD1 4 12 MET QG 5.000 . 6.500 6.003 5.656 6.461 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
34 3 74 LEU MD2 4 12 MET ME 3.000 . 4.500 2.211 1.897 2.630 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
35 3 74 LEU MD2 4 12 MET QG 4.000 . 5.500 3.934 3.562 4.483 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
36 3 75 VAL H 4 12 MET ME 5.000 . 6.500 4.708 4.279 4.970 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
37 3 75 VAL MG1 4 12 MET ME 4.000 . 6.000 4.890 4.504 5.514 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
38 3 75 VAL MG2 4 12 MET ME 5.000 . 6.500 2.976 2.681 3.486 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
39 3 78 GLN QE 4 12 MET ME 4.000 . 6.000 4.650 2.974 5.910 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
40 4 6 LEU HA 4 7 PHE QD 5.000 . 7.000 3.556 3.424 3.752 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
41 4 6 LEU QB 4 7 PHE H 3.000 . 4.000 3.033 3.013 3.073 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
42 4 6 LEU HG 4 7 PHE H 4.000 . 6.000 4.157 4.138 4.210 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
43 4 7 PHE H 4 7 PHE QD 5.000 . 7.000 2.901 2.766 3.051 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
44 4 7 PHE H 4 8 SER H 4.000 . 5.000 4.418 4.392 4.445 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
45 4 7 PHE H 4 53 LEU H 4.000 . 6.000 4.127 4.107 4.149 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
46 4 7 PHE H 4 55 GLY H 3.000 . 4.500 3.658 3.641 3.675 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
47 4 7 PHE H 4 58 ILE MD 5.000 . 7.500 3.898 3.846 3.991 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
48 4 7 PHE HA 4 7 PHE QE 5.000 . 7.000 4.512 4.451 4.566 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
49 4 7 PHE HA 4 8 SER H 3.000 . 4.000 2.161 2.137 2.188 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
50 4 7 PHE HA 4 36 ALA HA 5.000 . 7.000 4.481 4.468 4.494 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
51 4 7 PHE HA 4 36 ALA MB 4.000 . 6.000 4.870 4.851 4.884 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
52 4 7 PHE HA 4 37 PHE H 4.000 . 6.000 2.822 2.805 2.839 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
53 4 7 PHE HA 4 39 GLU HA 4.000 . 5.500 4.136 4.124 4.149 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
54 4 7 PHE HA 4 54 LEU QD 4.000 . 6.000 4.792 4.780 4.807 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
55 4 7 PHE HA 4 58 ILE MD 4.000 . 6.000 4.250 4.218 4.313 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
56 4 7 PHE QB 4 8 SER H 5.000 . 7.000 3.117 3.059 3.172 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
57 4 7 PHE QB 4 39 GLU HA 4.000 . 5.500 2.260 2.235 2.275 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
58 4 7 PHE QB 4 39 GLU QB 5.000 . 7.000 3.307 3.240 3.346 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
59 4 7 PHE QB 4 54 LEU QD 4.000 . 6.000 2.338 2.326 2.348 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
60 4 7 PHE QB 4 58 ILE MD 3.000 . 4.500 2.597 2.541 2.685 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
61 4 7 PHE QD 4 8 SER H 5.000 . 6.000 3.918 3.796 4.051 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
62 4 7 PHE QD 4 37 PHE H 5.000 . 7.000 4.309 4.265 4.355 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
63 4 7 PHE QD 4 37 PHE QB 5.000 . 7.000 2.584 2.398 2.663 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
64 4 7 PHE QD 4 39 GLU HA 5.000 . 7.000 2.864 2.761 3.012 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
65 4 7 PHE QD 4 39 GLU QB 5.000 . 7.000 4.519 4.423 4.636 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
66 4 7 PHE QD 4 52 VAL QG 3.000 . 4.500 2.192 2.160 2.215 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
67 4 7 PHE QD 4 54 LEU QD 4.000 . 6.000 2.976 2.883 3.025 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
68 4 7 PHE QE 4 37 PHE QB 5.000 . 7.000 2.516 2.418 2.625 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
69 4 7 PHE QE 4 41 LEU QB 5.000 . 7.000 2.563 2.409 2.797 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
70 4 7 PHE QE 4 42 ALA MB 5.000 . 7.500 3.806 3.723 3.850 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
71 4 7 PHE QE 4 45 LYS H 5.000 . 7.000 3.874 3.830 3.932 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
72 4 7 PHE QE 4 45 LYS QB 5.000 . 7.000 2.359 2.249 2.543 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
73 4 7 PHE QE 4 46 GLY H 5.000 . 7.000 3.799 3.712 3.842 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
74 4 7 PHE QE 4 52 VAL QG 4.000 . 6.000 2.325 2.208 2.390 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
75 4 7 PHE QE 4 54 LEU QD 5.000 . 7.500 4.560 4.443 4.613 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
76 4 7 PHE HZ 4 42 ALA MB 5.000 . 7.500 4.615 4.457 4.698 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
77 4 7 PHE HZ 4 45 LYS QB 5.000 . 7.000 2.212 2.155 2.276 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
78 4 7 PHE HZ 4 46 GLY H 5.000 . 7.000 3.017 2.856 3.157 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
79 4 7 PHE HZ 4 46 GLY QA 5.000 . 7.000 2.877 2.696 2.984 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
80 4 7 PHE HZ 4 52 VAL QG 5.000 . 7.500 3.782 3.552 3.907 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
81 4 8 SER H 4 11 GLY H 5.000 . 7.500 5.581 5.427 5.730 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
82 4 8 SER H 4 37 PHE H 3.000 . 4.500 3.790 3.674 3.893 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
83 4 8 SER H 4 39 GLU H 3.000 . 4.500 3.309 3.214 3.405 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
84 4 8 SER H 4 41 LEU H 5.000 . 7.500 6.158 6.042 6.210 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
85 4 8 SER H 4 42 ALA H 5.000 . 7.500 6.820 6.717 6.889 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
86 4 8 SER QB 4 9 SER H 3.000 . 4.000 3.502 3.100 3.785 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
87 4 8 SER QB 4 10 ALA H 5.000 . 7.000 2.995 2.854 3.232 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
88 4 8 SER QB 4 14 THR HB 5.000 . 7.000 4.025 3.440 4.687 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
89 4 8 SER QB 4 14 THR MG 3.000 . 4.500 3.254 2.912 3.623 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
90 4 8 SER QB 4 36 ALA MB 4.000 . 6.000 5.068 4.632 5.556 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
91 4 9 SER H 4 10 ALA H 4.000 . 6.000 3.131 3.091 3.165 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
92 4 9 SER H 4 58 ILE MG 5.000 . 7.500 2.935 2.670 3.069 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
93 4 9 SER QB 4 39 GLU QB 5.000 . 7.000 3.516 3.126 4.311 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
94 4 9 SER QB 4 39 GLU QG 5.000 . 7.000 2.455 1.997 3.984 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
95 4 9 SER QB 4 58 ILE MG 4.000 . 6.000 3.591 3.334 4.213 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
96 4 10 ALA H 4 10 ALA MB 3.000 . 4.500 2.702 2.654 2.746 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
97 4 10 ALA H 4 11 GLY H 5.000 . 7.500 3.139 3.010 3.277 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
98 4 10 ALA H 4 12 MET H 4.000 . 6.000 5.348 5.064 5.552 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
99 4 10 ALA H 4 14 THR H 5.000 . 7.500 5.225 5.145 5.340 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
100 4 10 ALA H 4 39 GLU H 5.000 . 7.500 4.466 4.383 4.601 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
101 4 10 ALA MB 4 11 GLY H 4.000 . 6.500 3.688 3.656 3.709 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
102 4 10 ALA MB 4 12 MET QG 4.000 . 6.000 5.333 5.044 5.519 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
103 4 12 MET H 4 14 THR H 4.000 . 5.000 4.306 4.123 4.433 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
104 4 12 MET H 4 15 SER H 5.000 . 7.500 4.437 4.384 4.514 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
105 4 12 MET QB 4 13 SER QB 5.000 . 7.000 4.170 3.741 4.514 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
106 4 12 MET QG 4 13 SER HA 5.000 . 7.000 3.435 3.292 3.753 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
107 4 13 SER H 4 14 THR H 5.000 . 7.500 2.590 2.398 2.679 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
108 4 14 THR H 4 15 SER H 3.000 . 4.500 2.383 2.352 2.423 . 0 0 "[ . 1 . 2 . 3 . 4 . 5 . 6 . 7 . 8 . 9 ]" 1
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