NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
373776 |
1e0q   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1e0q
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 62
_Distance_constraint_stats_list.Viol_count 351
_Distance_constraint_stats_list.Viol_total 772.204
_Distance_constraint_stats_list.Viol_max 0.429
_Distance_constraint_stats_list.Viol_rms 0.0463
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0171
_Distance_constraint_stats_list.Viol_average_violations_only 0.0815
_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 1 MET 5.603 0.229 14 0 "[ . 1 . 2 . ]"
1 2 GLN 0.490 0.052 3 0 "[ . 1 . 2 . ]"
1 3 ILE 2.634 0.124 12 0 "[ . 1 . 2 . ]"
1 4 PHE 0.827 0.044 24 0 "[ . 1 . 2 . ]"
1 6 LYS 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 7 THR 2.616 0.429 25 0 "[ . 1 . 2 . ]"
1 8 LEU 0.590 0.052 5 0 "[ . 1 . 2 . ]"
1 9 ASP 0.445 0.045 3 0 "[ . 1 . 2 . ]"
1 10 GLY 0.011 0.011 21 0 "[ . 1 . 2 . ]"
1 11 LYS 0.700 0.185 12 0 "[ . 1 . 2 . ]"
1 12 THR 2.780 0.109 16 0 "[ . 1 . 2 . ]"
1 13 ILE 8.547 0.285 14 0 "[ . 1 . 2 . ]"
1 14 THR 1.269 0.110 11 0 "[ . 1 . 2 . ]"
1 15 LEU 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 16 GLU 0.096 0.009 27 0 "[ . 1 . 2 . ]"
1 17 VAL 1.993 0.089 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 1 MET HA 1 1 MET QB 2.500 . 2.500 2.444 2.179 2.540 0.040 11 0 "[ . 1 . 2 . ]" 1
2 1 1 MET HA 1 1 MET QG 3.500 . 3.500 2.550 2.140 3.592 0.092 17 0 "[ . 1 . 2 . ]" 1
3 1 1 MET QB 1 1 MET QG 2.500 . 2.500 2.055 2.020 2.104 . 0 0 "[ . 1 . 2 . ]" 1
4 1 1 MET QB 1 1 MET ME 2.500 . 2.500 2.671 2.612 2.729 0.229 14 0 "[ . 1 . 2 . ]" 1
5 1 1 MET ME 1 1 MET QG 3.500 . 3.500 2.243 2.208 2.265 . 0 0 "[ . 1 . 2 . ]" 1
6 1 2 GLN H 1 2 GLN QB 3.500 . 3.500 2.585 2.395 2.676 . 0 0 "[ . 1 . 2 . ]" 1
7 1 2 GLN H 1 2 GLN QG 5.000 . 5.000 3.790 3.490 4.192 . 0 0 "[ . 1 . 2 . ]" 1
8 1 2 GLN HA 1 2 GLN QB 2.500 . 2.500 2.517 2.493 2.552 0.052 3 0 "[ . 1 . 2 . ]" 1
9 1 2 GLN HA 1 2 GLN QG 3.500 . 3.500 2.297 2.153 2.334 . 0 0 "[ . 1 . 2 . ]" 1
10 1 2 GLN QB 1 2 GLN QG 2.500 . 2.500 2.077 2.022 2.090 . 0 0 "[ . 1 . 2 . ]" 1
11 1 3 ILE HA 1 3 ILE HB 2.500 . 2.500 2.598 2.533 2.624 0.124 12 0 "[ . 1 . 2 . ]" 1
12 1 3 ILE HA 1 3 ILE MG 3.500 . 3.500 2.402 2.134 3.344 . 0 0 "[ . 1 . 2 . ]" 1
13 1 3 ILE HB 1 3 ILE MG 2.500 . 2.500 2.114 2.084 2.123 . 0 0 "[ . 1 . 2 . ]" 1
14 1 4 PHE H 1 4 PHE QB 3.500 . 3.500 2.171 2.118 2.275 . 0 0 "[ . 1 . 2 . ]" 1
15 1 4 PHE H 1 4 PHE QE 6.000 . 6.000 5.627 5.444 5.846 . 0 0 "[ . 1 . 2 . ]" 1
16 1 4 PHE HA 1 4 PHE QB 2.500 . 2.500 2.531 2.506 2.544 0.044 24 0 "[ . 1 . 2 . ]" 1
17 1 4 PHE HA 1 4 PHE QE 6.000 . 6.000 4.846 4.815 4.898 . 0 0 "[ . 1 . 2 . ]" 1
18 1 4 PHE QB 1 4 PHE QD 2.500 . 2.500 2.259 2.251 2.269 . 0 0 "[ . 1 . 2 . ]" 1
19 1 6 LYS H 1 6 LYS QB 3.500 . 3.500 2.479 2.361 2.596 . 0 0 "[ . 1 . 2 . ]" 1
20 1 6 LYS H 1 6 LYS QD 6.000 . 6.000 4.625 4.464 5.017 . 0 0 "[ . 1 . 2 . ]" 1
21 1 6 LYS QB 1 6 LYS QD 2.500 . 2.500 2.156 2.067 2.173 . 0 0 "[ . 1 . 2 . ]" 1
22 1 6 LYS QE 1 6 LYS QG 3.500 . 3.500 2.165 2.117 2.255 . 0 0 "[ . 1 . 2 . ]" 1
23 1 6 LYS QG 1 6 LYS QZ 3.500 . 3.500 3.273 2.390 3.431 . 0 0 "[ . 1 . 2 . ]" 1
24 1 6 LYS QD 1 6 LYS QE 2.500 . 2.500 2.082 2.025 2.097 . 0 0 "[ . 1 . 2 . ]" 1
25 1 7 THR HA 1 7 THR HB 2.500 . 2.500 2.589 2.406 2.929 0.429 25 0 "[ . 1 . 2 . ]" 1
26 1 7 THR HA 1 7 THR MG 3.500 . 3.500 2.427 2.208 3.333 . 0 0 "[ . 1 . 2 . ]" 1
27 1 7 THR HB 1 7 THR MG 2.500 . 2.500 2.121 2.106 2.135 . 0 0 "[ . 1 . 2 . ]" 1
28 1 8 LEU H 1 8 LEU QB 3.500 . 3.500 2.337 2.025 3.466 . 0 0 "[ . 1 . 2 . ]" 1
29 1 8 LEU H 1 8 LEU QD 5.000 . 5.000 3.084 2.547 3.674 . 0 0 "[ . 1 . 2 . ]" 1
30 1 8 LEU HA 1 8 LEU QB 2.500 . 2.500 2.504 2.165 2.552 0.052 5 0 "[ . 1 . 2 . ]" 1
31 1 8 LEU HA 1 8 LEU QD 3.500 . 3.500 2.917 2.315 3.520 0.020 3 0 "[ . 1 . 2 . ]" 1
32 1 9 ASP HA 1 9 ASP QB 2.500 . 2.500 2.510 2.454 2.545 0.045 3 0 "[ . 1 . 2 . ]" 1
33 1 10 GLY H 1 10 GLY QA 2.500 . 2.500 2.387 2.336 2.511 0.011 21 0 "[ . 1 . 2 . ]" 1
34 1 11 LYS H 1 11 LYS QB 3.500 . 3.500 2.844 2.562 3.432 . 0 0 "[ . 1 . 2 . ]" 1
35 1 11 LYS H 1 11 LYS QG 5.000 . 5.000 3.400 2.049 4.109 . 0 0 "[ . 1 . 2 . ]" 1
36 1 11 LYS H 1 11 LYS QD 5.000 . 5.000 4.222 3.797 4.602 . 0 0 "[ . 1 . 2 . ]" 1
37 1 11 LYS H 1 11 LYS QE 6.000 . 6.000 5.375 4.417 5.941 . 0 0 "[ . 1 . 2 . ]" 1
38 1 11 LYS QB 1 11 LYS QD 2.500 . 2.500 2.091 2.037 2.164 . 0 0 "[ . 1 . 2 . ]" 1
39 1 11 LYS QB 1 11 LYS QE 3.500 . 3.500 3.351 2.898 3.685 0.185 12 0 "[ . 1 . 2 . ]" 1
40 1 11 LYS QE 1 11 LYS QG 2.500 . 2.500 2.171 2.107 2.293 . 0 0 "[ . 1 . 2 . ]" 1
41 1 11 LYS QG 1 11 LYS QZ 3.500 . 3.500 2.939 2.382 3.442 . 0 0 "[ . 1 . 2 . ]" 1
42 1 12 THR H 1 12 THR MG 3.500 . 3.500 3.407 3.100 3.541 0.041 16 0 "[ . 1 . 2 . ]" 1
43 1 12 THR HA 1 12 THR HB 2.500 . 2.500 2.599 2.585 2.609 0.109 16 0 "[ . 1 . 2 . ]" 1
44 1 12 THR HA 1 12 THR MG 3.500 . 3.500 2.257 2.173 2.339 . 0 0 "[ . 1 . 2 . ]" 1
45 1 12 THR HB 1 12 THR MG 2.500 . 2.500 2.126 2.119 2.134 . 0 0 "[ . 1 . 2 . ]" 1
46 1 13 ILE HA 1 13 ILE HB 2.500 . 2.500 2.569 2.507 2.618 0.118 2 0 "[ . 1 . 2 . ]" 1
47 1 13 ILE HA 1 13 ILE QG 3.500 . 3.500 3.329 2.373 3.717 0.217 10 0 "[ . 1 . 2 . ]" 1
48 1 13 ILE HB 1 13 ILE MG 2.500 . 2.500 2.112 2.090 2.117 . 0 0 "[ . 1 . 2 . ]" 1
49 1 13 ILE HB 1 13 ILE MD 3.500 . 3.500 2.402 2.246 3.420 . 0 0 "[ . 1 . 2 . ]" 1
50 1 13 ILE MD 1 13 ILE MG 2.500 . 2.500 2.715 2.384 2.785 0.285 14 0 "[ . 1 . 2 . ]" 1
51 1 14 THR H 1 14 THR MG 3.500 . 3.500 2.789 2.329 3.305 . 0 0 "[ . 1 . 2 . ]" 1
52 1 14 THR HA 1 14 THR HB 2.500 . 2.500 2.517 2.405 2.610 0.110 11 0 "[ . 1 . 2 . ]" 1
53 1 14 THR HA 1 14 THR MG 3.500 . 3.500 2.642 2.156 3.335 . 0 0 "[ . 1 . 2 . ]" 1
54 1 14 THR HB 1 14 THR MG 2.500 . 2.500 2.103 2.072 2.144 . 0 0 "[ . 1 . 2 . ]" 1
55 1 15 LEU H 1 15 LEU QB 3.500 . 3.500 2.415 2.241 2.502 . 0 0 "[ . 1 . 2 . ]" 1
56 1 15 LEU H 1 15 LEU QD 5.000 . 5.000 3.832 3.356 3.958 . 0 0 "[ . 1 . 2 . ]" 1
57 1 15 LEU HA 1 15 LEU QD 3.500 . 3.500 2.944 2.924 2.959 . 0 0 "[ . 1 . 2 . ]" 1
58 1 16 GLU H 1 16 GLU QB 3.500 . 3.500 2.467 2.390 2.594 . 0 0 "[ . 1 . 2 . ]" 1
59 1 16 GLU H 1 16 GLU QG 5.000 . 5.000 3.504 3.465 3.580 . 0 0 "[ . 1 . 2 . ]" 1
60 1 16 GLU HA 1 16 GLU QB 2.500 . 2.500 2.502 2.492 2.509 0.009 27 0 "[ . 1 . 2 . ]" 1
61 1 16 GLU HA 1 16 GLU QG 3.500 . 3.500 2.208 2.174 2.267 . 0 0 "[ . 1 . 2 . ]" 1
62 1 17 VAL HA 1 17 VAL HB 2.500 . 2.500 2.574 2.526 2.589 0.089 23 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 69
_Distance_constraint_stats_list.Viol_count 68
_Distance_constraint_stats_list.Viol_total 206.004
_Distance_constraint_stats_list.Viol_max 0.373
_Distance_constraint_stats_list.Viol_rms 0.0261
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0041
_Distance_constraint_stats_list.Viol_average_violations_only 0.1122
_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 1 MET 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 2 GLN 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 3 ILE 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 4 PHE 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 5 VAL 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 6 LYS 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 7 THR 1.894 0.373 5 0 "[ . 1 . 2 . ]"
1 8 LEU 1.894 0.373 5 0 "[ . 1 . 2 . ]"
1 9 ASP 3.824 0.173 20 0 "[ . 1 . 2 . ]"
1 10 GLY 5.517 0.262 3 0 "[ . 1 . 2 . ]"
1 11 LYS 1.693 0.262 3 0 "[ . 1 . 2 . ]"
1 12 THR 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 13 ILE 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 14 THR 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 15 LEU 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 16 GLU 0.219 0.040 16 0 "[ . 1 . 2 . ]"
1 17 VAL 0.219 0.040 16 0 "[ . 1 . 2 . ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 MET HA 1 2 GLN H 2.500 . 2.500 2.212 2.162 2.245 . 0 0 "[ . 1 . 2 . ]" 2
2 1 1 MET HA 1 2 GLN QB 6.000 . 6.000 4.090 3.971 4.190 . 0 0 "[ . 1 . 2 . ]" 2
3 1 1 MET QB 1 2 GLN H 5.000 . 5.000 3.277 2.795 3.439 . 0 0 "[ . 1 . 2 . ]" 2
4 1 1 MET QG 1 2 GLN H 6.000 . 6.000 3.163 2.521 4.705 . 0 0 "[ . 1 . 2 . ]" 2
5 1 2 GLN H 1 3 ILE MG 6.000 . 6.000 4.351 4.000 5.516 . 0 0 "[ . 1 . 2 . ]" 2
6 1 2 GLN HA 1 3 ILE H 2.500 . 2.500 2.126 2.111 2.193 . 0 0 "[ . 1 . 2 . ]" 2
7 1 2 GLN QB 1 3 ILE H 6.000 . 6.000 3.357 3.069 3.650 . 0 0 "[ . 1 . 2 . ]" 2
8 1 2 GLN QB 1 3 ILE HA 6.000 . 6.000 4.220 4.059 4.423 . 0 0 "[ . 1 . 2 . ]" 2
9 1 2 GLN QG 1 3 ILE H 6.000 . 6.000 3.434 2.772 3.682 . 0 0 "[ . 1 . 2 . ]" 2
10 1 2 GLN QG 1 3 ILE HA 6.000 . 6.000 5.283 4.426 5.603 . 0 0 "[ . 1 . 2 . ]" 2
11 1 3 ILE H 1 4 PHE QD 6.000 . 6.000 4.604 4.300 5.006 . 0 0 "[ . 1 . 2 . ]" 2
12 1 3 ILE HA 1 4 PHE H 2.500 . 2.500 2.083 2.059 2.113 . 0 0 "[ . 1 . 2 . ]" 2
13 1 3 ILE HB 1 4 PHE H 6.000 . 6.000 3.580 3.262 4.456 . 0 0 "[ . 1 . 2 . ]" 2
14 1 3 ILE MD 1 4 PHE H 6.000 . 6.000 4.711 4.170 5.222 . 0 0 "[ . 1 . 2 . ]" 2
15 1 4 PHE HA 1 5 VAL H 2.500 . 2.500 2.204 2.177 2.230 . 0 0 "[ . 1 . 2 . ]" 2
16 1 4 PHE QB 1 5 VAL H 6.000 . 6.000 3.065 2.984 3.161 . 0 0 "[ . 1 . 2 . ]" 2
17 1 5 VAL HA 1 6 LYS H 2.500 . 2.500 2.150 2.107 2.165 . 0 0 "[ . 1 . 2 . ]" 2
18 1 5 VAL HB 1 6 LYS H 5.000 . 5.000 3.329 3.091 4.407 . 0 0 "[ . 1 . 2 . ]" 2
19 1 5 VAL QG 1 6 LYS H 6.000 . 6.000 3.310 2.599 3.499 . 0 0 "[ . 1 . 2 . ]" 2
20 1 6 LYS HA 1 7 THR H 2.500 . 2.500 2.212 2.184 2.235 . 0 0 "[ . 1 . 2 . ]" 2
21 1 6 LYS HA 1 7 THR MG 6.000 . 6.000 4.128 3.971 5.179 . 0 0 "[ . 1 . 2 . ]" 2
22 1 6 LYS QB 1 7 THR H 5.000 . 5.000 3.345 2.950 3.409 . 0 0 "[ . 1 . 2 . ]" 2
23 1 6 LYS QG 1 7 THR H 6.000 . 6.000 2.746 2.612 3.549 . 0 0 "[ . 1 . 2 . ]" 2
24 1 6 LYS QD 1 7 THR H 6.000 . 6.000 4.684 3.701 4.798 . 0 0 "[ . 1 . 2 . ]" 2
25 1 7 THR HA 1 8 LEU H 5.000 . 5.000 2.502 2.224 3.568 . 0 0 "[ . 1 . 2 . ]" 2
26 1 7 THR HA 1 8 LEU QD 6.000 . 6.000 4.119 3.472 4.808 . 0 0 "[ . 1 . 2 . ]" 2
27 1 7 THR HB 1 8 LEU H 3.500 . 3.500 3.132 2.814 3.873 0.373 5 0 "[ . 1 . 2 . ]" 2
28 1 7 THR HB 1 8 LEU QD 6.000 . 6.000 5.258 4.732 6.005 0.005 16 0 "[ . 1 . 2 . ]" 2
29 1 7 THR MG 1 8 LEU QD 6.000 . 6.000 5.044 4.397 5.535 . 0 0 "[ . 1 . 2 . ]" 2
30 1 8 LEU H 1 9 ASP H 3.500 . 3.500 2.795 2.695 2.964 . 0 0 "[ . 1 . 2 . ]" 2
31 1 8 LEU HA 1 9 ASP HA 6.000 . 6.000 4.927 4.411 4.973 . 0 0 "[ . 1 . 2 . ]" 2
32 1 8 LEU QB 1 9 ASP H 6.000 . 6.000 3.257 3.057 4.034 . 0 0 "[ . 1 . 2 . ]" 2
33 1 8 LEU QD 1 9 ASP QB 6.000 . 6.000 5.493 4.975 5.701 . 0 0 "[ . 1 . 2 . ]" 2
34 1 9 ASP H 1 10 GLY H 2.500 . 2.500 2.620 1.904 2.673 0.173 20 0 "[ . 1 . 2 . ]" 2
35 1 9 ASP H 1 10 GLY QA 6.000 . 6.000 4.542 3.801 4.636 . 0 0 "[ . 1 . 2 . ]" 2
36 1 9 ASP HA 1 10 GLY H 5.000 . 5.000 3.587 3.577 3.599 . 0 0 "[ . 1 . 2 . ]" 2
37 1 9 ASP QB 1 10 GLY H 6.000 . 6.000 2.826 2.743 2.889 . 0 0 "[ . 1 . 2 . ]" 2
38 1 10 GLY H 1 11 LYS H 2.500 . 2.500 2.255 1.904 2.508 0.008 21 0 "[ . 1 . 2 . ]" 2
39 1 10 GLY H 1 11 LYS QB 6.000 . 6.000 4.065 3.537 4.991 . 0 0 "[ . 1 . 2 . ]" 2
40 1 10 GLY H 1 11 LYS QD 5.000 . 5.000 4.625 3.910 5.127 0.127 22 0 "[ . 1 . 2 . ]" 2
41 1 10 GLY H 1 11 LYS QE 6.000 . 6.000 5.677 4.995 6.262 0.262 3 0 "[ . 1 . 2 . ]" 2
42 1 10 GLY QA 1 11 LYS H 5.000 . 5.000 2.630 2.478 2.802 . 0 0 "[ . 1 . 2 . ]" 2
43 1 10 GLY QA 1 11 LYS QB 5.000 . 5.000 4.463 4.246 4.555 . 0 0 "[ . 1 . 2 . ]" 2
44 1 11 LYS HA 1 12 THR H 2.500 . 2.500 2.221 2.169 2.260 . 0 0 "[ . 1 . 2 . ]" 2
45 1 11 LYS HA 1 12 THR HB 6.000 . 6.000 5.754 5.721 5.792 . 0 0 "[ . 1 . 2 . ]" 2
46 1 11 LYS QB 1 12 THR H 6.000 . 6.000 2.970 2.737 3.187 . 0 0 "[ . 1 . 2 . ]" 2
47 1 12 THR HA 1 13 ILE H 2.500 . 2.500 2.141 2.101 2.186 . 0 0 "[ . 1 . 2 . ]" 2
48 1 12 THR HA 1 13 ILE MG 6.000 . 6.000 4.306 3.857 4.516 . 0 0 "[ . 1 . 2 . ]" 2
49 1 12 THR HA 1 13 ILE MD 6.000 . 6.000 5.200 2.970 5.893 . 0 0 "[ . 1 . 2 . ]" 2
50 1 12 THR HB 1 13 ILE H 6.000 . 6.000 3.296 3.085 3.625 . 0 0 "[ . 1 . 2 . ]" 2
51 1 12 THR MG 1 13 ILE H 6.000 . 6.000 3.689 3.581 3.814 . 0 0 "[ . 1 . 2 . ]" 2
52 1 13 ILE HA 1 14 THR H 2.500 . 2.500 2.192 2.145 2.211 . 0 0 "[ . 1 . 2 . ]" 2
53 1 13 ILE HB 1 14 THR H 6.000 . 6.000 3.129 2.857 4.357 . 0 0 "[ . 1 . 2 . ]" 2
54 1 13 ILE QG 1 14 THR H 6.000 . 6.000 4.227 2.422 4.596 . 0 0 "[ . 1 . 2 . ]" 2
55 1 14 THR HA 1 15 LEU H 2.500 . 2.500 2.229 2.208 2.281 . 0 0 "[ . 1 . 2 . ]" 2
56 1 14 THR HA 1 15 LEU QB 6.000 . 6.000 3.947 3.835 4.091 . 0 0 "[ . 1 . 2 . ]" 2
57 1 14 THR HA 1 15 LEU QD 6.000 . 6.000 4.781 4.074 5.050 . 0 0 "[ . 1 . 2 . ]" 2
58 1 14 THR HB 1 15 LEU H 5.000 . 5.000 3.234 2.800 3.917 . 0 0 "[ . 1 . 2 . ]" 2
59 1 14 THR MG 1 15 LEU H 6.000 . 6.000 3.697 3.402 4.005 . 0 0 "[ . 1 . 2 . ]" 2
60 1 14 THR MG 1 15 LEU HA 6.000 . 6.000 5.151 4.466 5.522 . 0 0 "[ . 1 . 2 . ]" 2
61 1 15 LEU HA 1 16 GLU H 2.500 . 2.500 2.130 2.104 2.181 . 0 0 "[ . 1 . 2 . ]" 2
62 1 15 LEU HA 1 16 GLU QG 6.000 . 6.000 4.508 4.358 4.609 . 0 0 "[ . 1 . 2 . ]" 2
63 1 15 LEU QB 1 16 GLU H 5.000 . 5.000 3.754 3.345 3.955 . 0 0 "[ . 1 . 2 . ]" 2
64 1 15 LEU QD 1 16 GLU H 6.000 . 6.000 3.683 3.202 4.129 . 0 0 "[ . 1 . 2 . ]" 2
65 1 16 GLU HA 1 17 VAL H 2.500 . 2.500 2.226 2.215 2.248 . 0 0 "[ . 1 . 2 . ]" 2
66 1 16 GLU HA 1 17 VAL QG 6.000 . 6.000 3.607 3.455 3.997 . 0 0 "[ . 1 . 2 . ]" 2
67 1 16 GLU QB 1 17 VAL H 5.000 . 5.000 2.992 2.950 3.009 . 0 0 "[ . 1 . 2 . ]" 2
68 1 16 GLU QG 1 17 VAL H 3.500 . 3.500 3.498 3.441 3.540 0.040 16 0 "[ . 1 . 2 . ]" 2
69 1 16 GLU QG 1 17 VAL HA 6.000 . 6.000 5.742 5.646 5.839 . 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 101
_Distance_constraint_stats_list.Viol_count 529
_Distance_constraint_stats_list.Viol_total 1791.518
_Distance_constraint_stats_list.Viol_max 0.396
_Distance_constraint_stats_list.Viol_rms 0.0626
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0243
_Distance_constraint_stats_list.Viol_average_violations_only 0.1254
_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 1 MET 7.995 0.375 24 0 "[ . 1 . 2 . ]"
1 2 GLN 9.243 0.387 5 0 "[ . 1 . 2 . ]"
1 3 ILE 8.055 0.375 24 0 "[ . 1 . 2 . ]"
1 4 PHE 26.286 0.396 24 0 "[ . 1 . 2 . ]"
1 5 VAL 0.305 0.162 12 0 "[ . 1 . 2 . ]"
1 6 LYS 7.484 0.219 5 0 "[ . 1 . 2 . ]"
1 7 THR 4.744 0.241 5 0 "[ . 1 . 2 . ]"
1 8 LEU 3.175 0.205 5 0 "[ . 1 . 2 . ]"
1 9 ASP 0.077 0.048 10 0 "[ . 1 . 2 . ]"
1 10 GLY 0.034 0.034 3 0 "[ . 1 . 2 . ]"
1 11 LYS 6.493 0.241 5 0 "[ . 1 . 2 . ]"
1 12 THR 3.915 0.219 5 0 "[ . 1 . 2 . ]"
1 13 ILE 4.299 0.191 16 0 "[ . 1 . 2 . ]"
1 14 THR 27.731 0.387 5 0 "[ . 1 . 2 . ]"
1 15 LEU 8.683 0.396 24 0 "[ . 1 . 2 . ]"
1 16 GLU 14.179 0.346 10 0 "[ . 1 . 2 . ]"
1 17 VAL 0.007 0.007 11 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 1 MET QB 1 3 ILE MG 5.000 . 5.000 4.475 3.675 5.089 0.089 15 0 "[ . 1 . 2 . ]" 3
2 1 1 MET QB 1 3 ILE MD 5.000 . 5.000 5.121 3.878 5.375 0.375 24 0 "[ . 1 . 2 . ]" 3
3 1 1 MET QB 1 17 VAL QG 5.000 . 5.000 2.979 2.110 4.376 . 0 0 "[ . 1 . 2 . ]" 3
4 1 1 MET QG 1 3 ILE MG 5.000 . 5.000 4.049 3.343 5.140 0.140 22 0 "[ . 1 . 2 . ]" 3
5 1 1 MET QG 1 3 ILE MD 5.000 . 5.000 4.923 3.792 5.181 0.181 18 0 "[ . 1 . 2 . ]" 3
6 1 1 MET QG 1 17 VAL QG 5.000 . 5.000 3.688 1.877 5.007 0.007 11 0 "[ . 1 . 2 . ]" 3
7 1 2 GLN HA 1 16 GLU QG 5.000 . 5.000 2.822 2.327 3.781 . 0 0 "[ . 1 . 2 . ]" 3
8 1 2 GLN QB 1 4 PHE QD 5.000 . 5.000 3.802 2.999 4.605 . 0 0 "[ . 1 . 2 . ]" 3
9 1 2 GLN QB 1 4 PHE QE 5.000 . 5.000 4.261 3.520 5.046 0.046 5 0 "[ . 1 . 2 . ]" 3
10 1 2 GLN QB 1 14 THR HB 5.000 . 5.000 5.214 5.086 5.387 0.387 5 0 "[ . 1 . 2 . ]" 3
11 1 2 GLN QB 1 14 THR MG 5.000 . 5.000 4.545 4.164 5.021 0.021 5 0 "[ . 1 . 2 . ]" 3
12 1 2 GLN QB 1 16 GLU HA 6.000 . 6.000 5.290 4.633 5.785 . 0 0 "[ . 1 . 2 . ]" 3
13 1 2 GLN QB 1 16 GLU QG 6.000 . 6.000 3.770 3.200 4.049 . 0 0 "[ . 1 . 2 . ]" 3
14 1 2 GLN QG 1 4 PHE QD 5.000 . 5.000 4.487 3.486 4.989 . 0 0 "[ . 1 . 2 . ]" 3
15 1 2 GLN QG 1 4 PHE QE 6.000 . 6.000 4.281 3.413 4.707 . 0 0 "[ . 1 . 2 . ]" 3
16 1 2 GLN QG 1 14 THR HB 5.000 . 5.000 4.096 3.088 5.064 0.064 12 0 "[ . 1 . 2 . ]" 3
17 1 2 GLN QG 1 14 THR MG 3.500 . 3.500 3.501 2.545 3.672 0.172 21 0 "[ . 1 . 2 . ]" 3
18 1 2 GLN QG 1 16 GLU QG 5.000 . 5.000 2.174 1.966 2.317 . 0 0 "[ . 1 . 2 . ]" 3
19 1 2 GLN QE 1 4 PHE QD 6.000 . 6.000 4.271 2.623 5.713 . 0 0 "[ . 1 . 2 . ]" 3
20 1 2 GLN QE 1 4 PHE QE 6.000 . 6.000 3.000 1.726 4.403 . 0 0 "[ . 1 . 2 . ]" 3
21 1 2 GLN QE 1 4 PHE HZ 6.000 . 6.000 4.806 3.994 5.777 . 0 0 "[ . 1 . 2 . ]" 3
22 1 2 GLN QE 1 14 THR MG 3.500 . 3.500 3.483 3.096 3.660 0.160 20 0 "[ . 1 . 2 . ]" 3
23 1 2 GLN QE 1 16 GLU QG 6.000 . 6.000 4.091 3.029 4.622 . 0 0 "[ . 1 . 2 . ]" 3
24 1 3 ILE H 1 15 LEU H 5.000 . 5.000 3.327 2.689 3.936 . 0 0 "[ . 1 . 2 . ]" 3
25 1 3 ILE H 1 15 LEU QB 6.000 . 6.000 3.882 2.869 4.458 . 0 0 "[ . 1 . 2 . ]" 3
26 1 3 ILE HB 1 15 LEU QB 5.000 . 5.000 4.304 3.756 5.067 0.067 22 0 "[ . 1 . 2 . ]" 3
27 1 4 PHE HA 1 14 THR HA 3.500 . 3.500 2.959 2.710 3.119 . 0 0 "[ . 1 . 2 . ]" 3
28 1 4 PHE HA 1 14 THR HB 5.000 . 5.000 4.133 2.842 4.921 . 0 0 "[ . 1 . 2 . ]" 3
29 1 4 PHE HA 1 14 THR MG 6.000 . 6.000 3.809 2.445 4.644 . 0 0 "[ . 1 . 2 . ]" 3
30 1 4 PHE HA 1 15 LEU QB 6.000 . 6.000 4.854 4.144 5.788 . 0 0 "[ . 1 . 2 . ]" 3
31 1 4 PHE QB 1 12 THR MG 6.000 . 6.000 5.393 4.717 6.047 0.047 5 0 "[ . 1 . 2 . ]" 3
32 1 4 PHE QB 1 14 THR HA 6.000 . 6.000 4.919 4.772 5.056 . 0 0 "[ . 1 . 2 . ]" 3
33 1 4 PHE QB 1 14 THR HB 6.000 . 6.000 5.447 4.066 6.299 0.299 18 0 "[ . 1 . 2 . ]" 3
34 1 4 PHE QB 1 14 THR MG 5.000 . 5.000 4.555 3.646 5.135 0.135 24 0 "[ . 1 . 2 . ]" 3
35 1 4 PHE QD 1 6 LYS QD 6.000 . 6.000 4.859 4.365 5.547 . 0 0 "[ . 1 . 2 . ]" 3
36 1 4 PHE QD 1 12 THR MG 5.000 . 5.000 4.009 3.353 4.696 . 0 0 "[ . 1 . 2 . ]" 3
37 1 4 PHE QD 1 14 THR H 6.000 . 6.000 5.794 5.205 6.202 0.202 5 0 "[ . 1 . 2 . ]" 3
38 1 4 PHE QD 1 14 THR HA 5.000 . 5.000 4.506 4.351 4.822 . 0 0 "[ . 1 . 2 . ]" 3
39 1 4 PHE QD 1 14 THR HB 5.000 . 5.000 4.413 3.131 5.173 0.173 18 0 "[ . 1 . 2 . ]" 3
40 1 4 PHE QD 1 14 THR MG 3.500 . 3.500 3.442 2.920 3.812 0.312 26 0 "[ . 1 . 2 . ]" 3
41 1 4 PHE QD 1 15 LEU H 6.000 . 6.000 5.332 5.136 5.546 . 0 0 "[ . 1 . 2 . ]" 3
42 1 4 PHE QD 1 16 GLU QG 6.000 . 6.000 6.184 6.084 6.346 0.346 10 0 "[ . 1 . 2 . ]" 3
43 1 4 PHE QE 1 6 LYS QD 6.000 . 6.000 5.923 5.500 6.101 0.101 5 0 "[ . 1 . 2 . ]" 3
44 1 4 PHE QE 1 12 THR MG 5.000 . 5.000 4.192 3.200 4.760 . 0 0 "[ . 1 . 2 . ]" 3
45 1 4 PHE QE 1 14 THR HA 6.000 . 6.000 5.156 4.917 5.656 . 0 0 "[ . 1 . 2 . ]" 3
46 1 4 PHE QE 1 14 THR HB 5.000 . 5.000 4.445 3.294 5.118 0.118 23 0 "[ . 1 . 2 . ]" 3
47 1 4 PHE QE 1 14 THR MG 3.500 . 3.500 2.835 2.641 2.914 . 0 0 "[ . 1 . 2 . ]" 3
48 1 4 PHE QE 1 15 LEU H 6.000 . 6.000 6.260 6.131 6.396 0.396 24 0 "[ . 1 . 2 . ]" 3
49 1 4 PHE QE 1 16 GLU QG 6.000 . 6.000 6.013 5.549 6.174 0.174 2 0 "[ . 1 . 2 . ]" 3
50 1 4 PHE HZ 1 14 THR HB 6.000 . 6.000 5.190 3.854 5.958 . 0 0 "[ . 1 . 2 . ]" 3
51 1 4 PHE HZ 1 14 THR MG 3.500 . 3.500 3.032 2.710 3.232 . 0 0 "[ . 1 . 2 . ]" 3
52 1 5 VAL H 1 13 ILE H 5.000 . 5.000 4.012 3.199 4.781 . 0 0 "[ . 1 . 2 . ]" 3
53 1 5 VAL H 1 13 ILE QG 6.000 . 6.000 5.010 4.127 5.858 . 0 0 "[ . 1 . 2 . ]" 3
54 1 5 VAL HB 1 13 ILE QG 6.000 . 6.000 5.222 4.255 6.162 0.162 12 0 "[ . 1 . 2 . ]" 3
55 1 5 VAL QG 1 7 THR MG 6.000 . 6.000 4.535 3.517 5.447 . 0 0 "[ . 1 . 2 . ]" 3
56 1 6 LYS H 1 12 THR MG 6.000 . 6.000 5.344 4.856 5.802 . 0 0 "[ . 1 . 2 . ]" 3
57 1 6 LYS HA 1 12 THR HA 3.500 . 3.500 3.396 3.119 3.640 0.140 21 0 "[ . 1 . 2 . ]" 3
58 1 6 LYS HA 1 12 THR MG 3.500 . 3.500 3.329 2.887 3.655 0.155 5 0 "[ . 1 . 2 . ]" 3
59 1 6 LYS HA 1 13 ILE H 5.000 . 5.000 4.269 3.861 4.474 . 0 0 "[ . 1 . 2 . ]" 3
60 1 6 LYS QB 1 12 THR HA 5.000 . 5.000 4.920 4.531 5.094 0.094 7 0 "[ . 1 . 2 . ]" 3
61 1 6 LYS QB 1 12 THR MG 6.000 . 6.000 3.654 3.457 3.897 . 0 0 "[ . 1 . 2 . ]" 3
62 1 6 LYS QG 1 8 LEU HA 6.000 . 6.000 5.253 3.537 6.172 0.172 5 0 "[ . 1 . 2 . ]" 3
63 1 6 LYS QG 1 12 THR HA 5.000 . 5.000 3.355 2.905 3.750 . 0 0 "[ . 1 . 2 . ]" 3
64 1 6 LYS QG 1 12 THR HB 6.000 . 6.000 4.278 3.649 4.521 . 0 0 "[ . 1 . 2 . ]" 3
65 1 6 LYS QG 1 12 THR MG 3.500 . 3.500 1.936 1.740 2.107 . 0 0 "[ . 1 . 2 . ]" 3
66 1 6 LYS QD 1 12 THR HA 5.000 . 5.000 4.972 4.548 5.124 0.124 8 0 "[ . 1 . 2 . ]" 3
67 1 6 LYS QD 1 12 THR HB 5.000 . 5.000 5.040 4.865 5.219 0.219 5 0 "[ . 1 . 2 . ]" 3
68 1 6 LYS QD 1 12 THR MG 5.000 . 5.000 2.726 2.536 2.943 . 0 0 "[ . 1 . 2 . ]" 3
69 1 6 LYS QE 1 8 LEU QD 6.000 . 6.000 5.910 4.152 6.205 0.205 5 0 "[ . 1 . 2 . ]" 3
70 1 6 LYS QE 1 12 THR MG 3.500 . 3.500 2.663 1.901 3.528 0.028 12 0 "[ . 1 . 2 . ]" 3
71 1 7 THR H 1 9 ASP H 6.000 . 6.000 5.000 4.376 5.497 . 0 0 "[ . 1 . 2 . ]" 3
72 1 7 THR H 1 11 LYS H 6.000 . 6.000 3.718 3.150 5.749 . 0 0 "[ . 1 . 2 . ]" 3
73 1 7 THR H 1 12 THR HA 6.000 . 6.000 4.337 3.909 4.920 . 0 0 "[ . 1 . 2 . ]" 3
74 1 7 THR H 1 13 ILE H 6.000 . 6.000 5.684 5.260 6.155 0.155 16 0 "[ . 1 . 2 . ]" 3
75 1 7 THR HB 1 11 LYS QB 6.000 . 6.000 4.426 2.616 6.066 0.066 21 0 "[ . 1 . 2 . ]" 3
76 1 7 THR HB 1 11 LYS QD 5.000 . 5.000 4.741 4.102 5.170 0.170 24 0 "[ . 1 . 2 . ]" 3
77 1 7 THR HB 1 11 LYS QE 6.000 . 6.000 5.364 3.695 6.241 0.241 5 0 "[ . 1 . 2 . ]" 3
78 1 7 THR MG 1 10 GLY H 6.000 . 6.000 4.651 2.394 5.214 . 0 0 "[ . 1 . 2 . ]" 3
79 1 7 THR MG 1 11 LYS H 6.000 . 6.000 4.485 2.655 5.110 . 0 0 "[ . 1 . 2 . ]" 3
80 1 7 THR MG 1 11 LYS QB 5.000 . 5.000 3.639 1.858 5.108 0.108 12 0 "[ . 1 . 2 . ]" 3
81 1 7 THR MG 1 11 LYS QG 5.000 . 5.000 4.268 2.640 5.144 0.144 11 0 "[ . 1 . 2 . ]" 3
82 1 7 THR MG 1 11 LYS QD 5.000 . 5.000 3.941 2.246 4.896 . 0 0 "[ . 1 . 2 . ]" 3
83 1 7 THR MG 1 11 LYS QE 5.000 . 5.000 4.176 2.157 5.202 0.202 1 0 "[ . 1 . 2 . ]" 3
84 1 7 THR MG 1 12 THR HA 6.000 . 6.000 5.488 4.866 6.080 0.080 25 0 "[ . 1 . 2 . ]" 3
85 1 8 LEU HA 1 10 GLY H 6.000 . 6.000 4.367 4.071 4.502 . 0 0 "[ . 1 . 2 . ]" 3
86 1 8 LEU QD 1 10 GLY H 6.000 . 6.000 5.832 5.537 6.034 0.034 3 0 "[ . 1 . 2 . ]" 3
87 1 9 ASP H 1 11 LYS H 5.000 . 5.000 4.402 3.129 4.760 . 0 0 "[ . 1 . 2 . ]" 3
88 1 9 ASP HA 1 11 LYS H 6.000 . 6.000 5.779 5.449 6.048 0.048 10 0 "[ . 1 . 2 . ]" 3
89 1 9 ASP QB 1 11 LYS QB 6.000 . 6.000 4.243 3.719 5.373 . 0 0 "[ . 1 . 2 . ]" 3
90 1 9 ASP QB 1 11 LYS QG 6.000 . 6.000 4.158 2.886 5.133 . 0 0 "[ . 1 . 2 . ]" 3
91 1 9 ASP QB 1 11 LYS QD 5.000 . 5.000 3.578 2.831 4.970 . 0 0 "[ . 1 . 2 . ]" 3
92 1 9 ASP QB 1 11 LYS QE 6.000 . 6.000 4.098 2.873 5.458 . 0 0 "[ . 1 . 2 . ]" 3
93 1 11 LYS QE 1 13 ILE MG 6.000 . 6.000 5.669 5.138 6.104 0.104 3 0 "[ . 1 . 2 . ]" 3
94 1 11 LYS QE 1 13 ILE MD 6.000 . 6.000 5.796 4.907 6.167 0.167 7 0 "[ . 1 . 2 . ]" 3
95 1 11 LYS QZ 1 13 ILE QG 6.000 . 6.000 5.538 3.310 6.124 0.124 11 0 "[ . 1 . 2 . ]" 3
96 1 11 LYS QZ 1 13 ILE MG 6.000 . 6.000 5.334 4.171 6.091 0.091 9 0 "[ . 1 . 2 . ]" 3
97 1 13 ILE QG 1 15 LEU QB 6.000 . 6.000 5.961 5.338 6.191 0.191 16 0 "[ . 1 . 2 . ]" 3
98 1 14 THR HB 1 16 GLU QG 6.000 . 6.000 3.924 2.772 5.953 . 0 0 "[ . 1 . 2 . ]" 3
99 1 14 THR MG 1 16 GLU HA 6.000 . 6.000 6.108 5.627 6.268 0.268 25 0 "[ . 1 . 2 . ]" 3
100 1 14 THR MG 1 16 GLU QB 5.000 . 5.000 5.029 4.443 5.242 0.242 11 0 "[ . 1 . 2 . ]" 3
101 1 14 THR MG 1 16 GLU QG 5.000 . 5.000 3.815 3.231 3.970 . 0 0 "[ . 1 . 2 . ]" 3
stop_
save_
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