NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
519041 |
2kmz   |
17237 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kmz
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 1
_Distance_constraint_stats_list.Viol_count 3
_Distance_constraint_stats_list.Viol_total 0.400
_Distance_constraint_stats_list.Viol_max 0.010
_Distance_constraint_stats_list.Viol_rms 0.0028
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0010
_Distance_constraint_stats_list.Viol_average_violations_only 0.0067
_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 28 CYS 0.020 0.010 9 0 "[ . 1 . 2]"
1 29 ARG 0.020 0.010 9 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 28 CYS HA 1 29 ARG H 2.400 . 2.800 2.687 2.622 2.810 0.010 9 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 18
_Distance_constraint_stats_list.Viol_count 57
_Distance_constraint_stats_list.Viol_total 11.070
_Distance_constraint_stats_list.Viol_max 0.029
_Distance_constraint_stats_list.Viol_rms 0.0045
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0015
_Distance_constraint_stats_list.Viol_average_violations_only 0.0097
_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 16 SER 0.118 0.018 8 0 "[ . 1 . 2]"
1 34 SER 0.140 0.028 10 0 "[ . 1 . 2]"
1 35 ASP 0.067 0.029 11 0 "[ . 1 . 2]"
1 36 PHE 0.258 0.028 10 0 "[ . 1 . 2]"
1 37 CYS 0.229 0.029 7 0 "[ . 1 . 2]"
1 38 LEU 0.067 0.029 11 0 "[ . 1 . 2]"
1 40 CYS 0.229 0.029 7 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 16 SER HA 1 36 PHE H 2.400 . 3.400 3.364 3.122 3.418 0.018 8 0 "[ . 1 . 2]" 2
2 1 16 SER QB 1 36 PHE H 2.400 . 3.400 2.833 1.995 3.403 0.003 15 0 "[ . 1 . 2]" 2
3 1 34 SER QB 1 36 PHE H . . 2.800 2.802 2.740 2.828 0.028 10 0 "[ . 1 . 2]" 2
4 1 35 ASP HA 1 36 PHE H 3.500 . 4.200 3.519 3.406 3.562 . 0 0 "[ . 1 . 2]" 2
5 1 35 ASP H 1 36 PHE H 3.000 . 3.400 2.574 1.976 2.850 . 0 0 "[ . 1 . 2]" 2
6 1 36 PHE H 1 36 PHE QD 2.400 . 2.800 2.498 1.983 2.793 . 0 0 "[ . 1 . 2]" 2
7 1 36 PHE H 1 36 PHE HA 3.000 . 3.400 2.811 2.784 2.879 . 0 0 "[ . 1 . 2]" 2
8 1 36 PHE H 1 36 PHE QB 3.000 . 3.400 2.487 2.370 2.648 . 0 0 "[ . 1 . 2]" 2
9 1 36 PHE H 1 37 CYS H . . 2.800 2.658 2.526 2.773 . 0 0 "[ . 1 . 2]" 2
10 1 36 PHE HA 1 37 CYS H 3.500 . 4.200 3.463 3.293 3.555 . 0 0 "[ . 1 . 2]" 2
11 1 36 PHE QB 1 37 CYS H 3.500 . 4.200 3.586 3.279 3.874 . 0 0 "[ . 1 . 2]" 2
12 1 37 CYS H 1 37 CYS QB 2.400 . 2.800 2.349 2.086 2.719 . 0 0 "[ . 1 . 2]" 2
13 1 37 CYS H 1 37 CYS HA 3.000 . 3.400 2.869 2.835 2.943 . 0 0 "[ . 1 . 2]" 2
14 1 37 CYS H 1 38 LEU H 3.000 . 3.400 2.451 2.081 2.562 . 0 0 "[ . 1 . 2]" 2
15 1 37 CYS HA 1 40 CYS QB 2.400 . 2.800 2.689 2.471 2.818 0.018 13 0 "[ . 1 . 2]" 2
16 1 37 CYS HA 1 40 CYS H 2.400 . 3.200 3.175 3.014 3.229 0.029 7 0 "[ . 1 . 2]" 2
17 1 35 ASP HA 1 38 LEU H 3.000 . 3.400 3.334 3.157 3.429 0.029 11 0 "[ . 1 . 2]" 2
18 1 37 CYS QB 1 38 LEU H 3.500 . 4.200 2.824 2.324 3.597 . 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 2
_Distance_constraint_stats_list.Viol_count 12
_Distance_constraint_stats_list.Viol_total 13.157
_Distance_constraint_stats_list.Viol_max 0.121
_Distance_constraint_stats_list.Viol_rms 0.0335
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0164
_Distance_constraint_stats_list.Viol_average_violations_only 0.0548
_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 35 ASP 0.658 0.121 14 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 35 ASP H 1 35 ASP QB 3.500 . 4.200 2.200 2.046 2.381 . 0 0 "[ . 1 . 2]" 3
2 1 35 ASP H 1 35 ASP HA 2.400 . 2.800 2.826 2.761 2.921 0.121 14 0 "[ . 1 . 2]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 70
_Distance_constraint_stats_list.Viol_count 251
_Distance_constraint_stats_list.Viol_total 149.006
_Distance_constraint_stats_list.Viol_max 0.117
_Distance_constraint_stats_list.Viol_rms 0.0174
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0053
_Distance_constraint_stats_list.Viol_average_violations_only 0.0297
_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 THR 0.295 0.114 18 0 "[ . 1 . 2]"
1 7 ALA 0.576 0.114 18 0 "[ . 1 . 2]"
1 8 PRO 0.076 0.024 5 0 "[ . 1 . 2]"
1 9 CYS 0.722 0.112 8 0 "[ . 1 . 2]"
1 13 SER 0.128 0.030 1 0 "[ . 1 . 2]"
1 14 SER 1.650 0.104 18 0 "[ . 1 . 2]"
1 15 TRP 1.267 0.045 18 0 "[ . 1 . 2]"
1 16 SER 2.686 0.117 8 0 "[ . 1 . 2]"
1 17 ALA 0.192 0.016 3 0 "[ . 1 . 2]"
1 18 ASP 0.011 0.007 18 0 "[ . 1 . 2]"
1 19 LEU 0.749 0.056 15 0 "[ . 1 . 2]"
1 20 ASP 1.251 0.056 15 0 "[ . 1 . 2]"
1 21 LYS 0.692 0.039 18 0 "[ . 1 . 2]"
1 22 CYS 0.049 0.017 18 0 "[ . 1 . 2]"
1 23 MET 0.047 0.014 19 0 "[ . 1 . 2]"
1 25 CYS 0.040 0.012 17 0 "[ . 1 . 2]"
1 36 PHE 0.040 0.018 9 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 6 THR HA 1 7 ALA H 3.000 . 3.400 2.633 2.133 3.514 0.114 18 0 "[ . 1 . 2]" 4
2 1 6 THR HB 1 7 ALA H 3.500 . 4.200 3.610 1.912 4.246 0.046 1 0 "[ . 1 . 2]" 4
3 1 6 THR HG1 1 7 ALA HA 3.000 . 4.400 4.058 3.371 4.436 0.036 6 0 "[ . 1 . 2]" 4
4 1 7 ALA H 1 7 ALA MB 3.000 . 3.400 2.496 2.049 2.951 . 0 0 "[ . 1 . 2]" 4
5 1 7 ALA MB 1 9 CYS H 3.500 . 4.200 3.610 3.115 4.272 0.072 11 0 "[ . 1 . 2]" 4
6 1 8 PRO HA 1 9 CYS H 2.400 . 2.800 2.650 2.519 2.824 0.024 5 0 "[ . 1 . 2]" 4
7 1 8 PRO QD 1 9 CYS H 3.500 . 4.200 4.041 3.615 4.213 0.013 17 0 "[ . 1 . 2]" 4
8 1 9 CYS H 1 9 CYS HA 2.400 . 2.800 2.553 2.272 2.912 0.112 8 0 "[ . 1 . 2]" 4
9 1 9 CYS H 1 9 CYS QB 3.500 . 4.200 2.842 2.058 3.432 . 0 0 "[ . 1 . 2]" 4
10 1 13 SER H 1 13 SER QB 2.400 . 2.800 2.675 2.355 2.830 0.030 1 0 "[ . 1 . 2]" 4
11 1 13 SER H 1 13 SER HA 3.000 . 3.400 2.837 2.280 2.948 . 0 0 "[ . 1 . 2]" 4
12 1 13 SER QB 1 25 CYS H 3.500 . 4.200 4.035 3.655 4.212 0.012 17 0 "[ . 1 . 2]" 4
13 1 13 SER HA 1 14 SER H 2.400 . 2.800 2.606 2.196 2.791 . 0 0 "[ . 1 . 2]" 4
14 1 14 SER H 1 14 SER QB 2.400 . 2.800 2.770 2.494 2.828 0.028 17 0 "[ . 1 . 2]" 4
15 1 14 SER H 1 14 SER HA 2.400 . 2.800 2.872 2.846 2.904 0.104 18 0 "[ . 1 . 2]" 4
16 1 14 SER H 1 23 MET H 3.000 . 3.400 3.027 2.703 3.414 0.014 19 0 "[ . 1 . 2]" 4
17 1 14 SER QB 1 23 MET QB 3.000 . 6.000 4.707 4.349 5.431 . 0 0 "[ . 1 . 2]" 4
18 1 14 SER HA 1 15 TRP H 2.400 . 2.800 2.290 2.143 2.620 . 0 0 "[ . 1 . 2]" 4
19 1 15 TRP H 1 15 TRP QB 2.400 . 2.800 2.200 2.132 2.422 . 0 0 "[ . 1 . 2]" 4
20 1 15 TRP H 1 15 TRP HA 3.000 . 3.400 2.864 2.776 2.947 . 0 0 "[ . 1 . 2]" 4
21 1 14 SER QB 1 15 TRP H 3.500 . 4.200 2.934 1.971 3.595 . 0 0 "[ . 1 . 2]" 4
22 1 15 TRP HA 1 16 SER H 2.400 . 2.800 2.403 2.367 2.435 . 0 0 "[ . 1 . 2]" 4
23 1 15 TRP HZ2 1 16 SER H 2.400 . 4.800 4.823 4.813 4.837 0.037 12 0 "[ . 1 . 2]" 4
24 1 15 TRP QB 1 16 SER H 3.500 . 4.200 3.314 3.254 3.379 . 0 0 "[ . 1 . 2]" 4
25 1 15 TRP HD1 1 16 SER H 3.500 . 5.200 3.985 3.851 4.154 . 0 0 "[ . 1 . 2]" 4
26 1 16 SER H 1 16 SER HA 2.400 . 2.800 2.905 2.889 2.917 0.117 8 0 "[ . 1 . 2]" 4
27 1 16 SER H 1 16 SER QB 2.400 . 3.400 2.953 2.614 3.264 . 0 0 "[ . 1 . 2]" 4
28 1 16 SER H 1 17 ALA H 3.500 . 5.000 4.243 4.032 4.388 . 0 0 "[ . 1 . 2]" 4
29 1 16 SER HA 1 18 ASP H 3.000 . 4.200 3.708 3.528 3.919 . 0 0 "[ . 1 . 2]" 4
30 1 16 SER QB 1 21 LYS H 3.000 . 4.200 2.956 2.500 3.722 . 0 0 "[ . 1 . 2]" 4
31 1 16 SER H 1 21 LYS H 2.400 . 3.300 2.915 2.770 3.100 . 0 0 "[ . 1 . 2]" 4
32 1 16 SER H 1 22 CYS HA 3.000 . 3.200 3.125 2.849 3.217 0.017 18 0 "[ . 1 . 2]" 4
33 1 16 SER QB 1 36 PHE QE 3.000 . 5.400 4.267 3.836 4.742 . 0 0 "[ . 1 . 2]" 4
34 1 16 SER HA 1 36 PHE QB 3.000 . 3.400 3.225 2.806 3.418 0.018 9 0 "[ . 1 . 2]" 4
35 1 15 TRP HD1 1 17 ALA H 3.500 . 5.200 4.509 3.886 5.084 . 0 0 "[ . 1 . 2]" 4
36 1 15 TRP HE1 1 17 ALA H 3.500 . 5.200 4.087 3.313 4.638 . 0 0 "[ . 1 . 2]" 4
37 1 15 TRP HE1 1 17 ALA HA 2.400 . 4.800 3.157 2.816 3.566 . 0 0 "[ . 1 . 2]" 4
38 1 15 TRP HD1 1 17 ALA MB 2.400 . 4.800 3.988 3.608 4.398 . 0 0 "[ . 1 . 2]" 4
39 1 15 TRP HE1 1 17 ALA MB 2.400 . 4.800 2.589 1.979 3.005 . 0 0 "[ . 1 . 2]" 4
40 1 16 SER HA 1 17 ALA H 2.400 . 2.800 2.184 2.138 2.320 . 0 0 "[ . 1 . 2]" 4
41 1 16 SER QB 1 17 ALA H 3.000 . 3.400 3.235 2.923 3.412 0.012 8 0 "[ . 1 . 2]" 4
42 1 17 ALA H 1 17 ALA MB 2.400 . 3.400 2.268 2.136 2.386 . 0 0 "[ . 1 . 2]" 4
43 1 17 ALA H 1 17 ALA HA 3.000 . 3.400 2.922 2.893 2.945 . 0 0 "[ . 1 . 2]" 4
44 1 17 ALA MB 1 18 ASP H 2.400 . 3.400 2.976 2.863 3.091 . 0 0 "[ . 1 . 2]" 4
45 1 17 ALA H 1 18 ASP H 2.400 . 2.800 2.184 2.016 2.334 . 0 0 "[ . 1 . 2]" 4
46 1 17 ALA HA 1 21 LYS H 3.500 2.300 4.200 4.170 3.933 4.214 0.014 13 0 "[ . 1 . 2]" 4
47 1 18 ASP H 1 18 ASP QB 2.400 . 2.800 2.209 2.044 2.619 . 0 0 "[ . 1 . 2]" 4
48 1 18 ASP H 1 18 ASP HA . . 2.800 2.765 2.752 2.777 . 0 0 "[ . 1 . 2]" 4
49 1 18 ASP H 1 19 LEU H 2.400 . 2.800 2.758 2.722 2.790 . 0 0 "[ . 1 . 2]" 4
50 1 16 SER QB 1 19 LEU H 3.000 . 3.400 3.176 2.815 3.370 . 0 0 "[ . 1 . 2]" 4
51 1 17 ALA H 1 19 LEU H 3.500 . 4.200 4.167 3.942 4.216 0.016 3 0 "[ . 1 . 2]" 4
52 1 18 ASP QB 1 19 LEU H 3.000 . 3.400 2.890 2.691 3.407 0.007 18 0 "[ . 1 . 2]" 4
53 1 19 LEU H 1 19 LEU QB 2.400 . 3.800 3.176 2.602 3.343 . 0 0 "[ . 1 . 2]" 4
54 1 19 LEU H 1 19 LEU HA 3.000 . 3.400 2.910 2.883 2.932 . 0 0 "[ . 1 . 2]" 4
55 1 19 LEU H 1 20 ASP H 2.400 . 2.800 2.001 1.956 2.103 . 0 0 "[ . 1 . 2]" 4
56 1 19 LEU H 1 20 ASP HA 3.500 . 4.200 3.980 3.927 4.074 . 0 0 "[ . 1 . 2]" 4
57 1 19 LEU QB 1 21 LYS H 3.000 . 5.200 5.053 4.287 5.210 0.010 14 0 "[ . 1 . 2]" 4
58 1 15 TRP HE3 1 20 ASP HA 2.400 . 5.000 5.034 5.021 5.045 0.045 18 0 "[ . 1 . 2]" 4
59 1 19 LEU HA 1 20 ASP H 2.400 . 3.000 3.026 2.984 3.056 0.056 15 0 "[ . 1 . 2]" 4
60 1 19 LEU QB 1 20 ASP H 3.500 . 4.200 3.916 3.653 3.989 . 0 0 "[ . 1 . 2]" 4
61 1 20 ASP H 1 20 ASP HA 2.400 . 2.800 2.289 2.283 2.295 . 0 0 "[ . 1 . 2]" 4
62 1 20 ASP H 1 20 ASP QB 3.500 . 4.200 3.045 2.856 3.295 . 0 0 "[ . 1 . 2]" 4
63 1 20 ASP H 1 21 LYS H 3.000 . 3.400 3.372 3.233 3.413 0.013 1 0 "[ . 1 . 2]" 4
64 1 20 ASP HA 1 21 LYS H 2.400 . 2.800 2.337 2.303 2.423 . 0 0 "[ . 1 . 2]" 4
65 1 15 TRP HE3 1 21 LYS H 3.500 . 4.400 3.952 3.724 4.076 . 0 0 "[ . 1 . 2]" 4
66 1 15 TRP HZ2 1 21 LYS H 2.400 . 4.200 4.201 4.143 4.216 0.016 10 0 "[ . 1 . 2]" 4
67 1 19 LEU MD1 1 21 LYS H 3.000 . 4.200 3.712 2.904 4.218 0.018 15 0 "[ . 1 . 2]" 4
68 1 20 ASP QB 1 21 LYS H 3.500 . 4.200 3.874 3.814 3.934 . 0 0 "[ . 1 . 2]" 4
69 1 21 LYS H 1 21 LYS HA 2.400 . 2.800 2.811 2.751 2.839 0.039 18 0 "[ . 1 . 2]" 4
70 1 21 LYS H 1 21 LYS QB 3.500 . 4.200 2.959 2.879 3.362 . 0 0 "[ . 1 . 2]" 4
stop_
save_
save_distance_constraint_statistics_5
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 5
_Distance_constraint_stats_list.Constraint_count 22
_Distance_constraint_stats_list.Viol_count 89
_Distance_constraint_stats_list.Viol_total 41.713
_Distance_constraint_stats_list.Viol_max 0.118
_Distance_constraint_stats_list.Viol_rms 0.0151
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0047
_Distance_constraint_stats_list.Viol_average_violations_only 0.0234
_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 28 CYS 0.119 0.019 9 0 "[ . 1 . 2]"
1 29 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 ALA 0.079 0.064 16 0 "[ . 1 . 2]"
1 31 ARG 0.323 0.065 16 0 "[ . 1 . 2]"
1 32 PRO 0.125 0.019 5 0 "[ . 1 . 2]"
1 33 HIS 0.112 0.019 2 0 "[ . 1 . 2]"
1 34 SER 1.763 0.118 15 0 "[ . 1 . 2]"
1 35 ASP 0.429 0.057 17 0 "[ . 1 . 2]"
1 36 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 28 CYS QB 1 29 ARG H 3.500 . 4.200 3.947 3.848 4.043 . 0 0 "[ . 1 . 2]" 5
2 1 29 ARG H 1 29 ARG QB 2.400 . 2.800 2.370 2.156 2.721 . 0 0 "[ . 1 . 2]" 5
3 1 28 CYS HA 1 31 ARG H 3.000 . 3.400 3.345 3.210 3.419 0.019 9 0 "[ . 1 . 2]" 5
4 1 30 ALA MB 1 31 ARG H 2.400 . 2.800 2.647 2.280 2.864 0.064 16 0 "[ . 1 . 2]" 5
5 1 30 ALA HA 1 31 ARG H 3.500 . 4.200 3.523 3.439 3.571 . 0 0 "[ . 1 . 2]" 5
6 1 31 ARG H 1 31 ARG QB 2.400 . 2.800 2.572 2.089 2.818 0.018 12 0 "[ . 1 . 2]" 5
7 1 31 ARG H 1 31 ARG QD 3.000 . 3.400 2.891 1.986 3.465 0.065 16 0 "[ . 1 . 2]" 5
8 1 32 PRO HA 1 33 HIS H 2.400 . 2.800 2.357 2.154 2.723 . 0 0 "[ . 1 . 2]" 5
9 1 32 PRO QB 1 33 HIS H 3.500 . 4.200 3.419 1.893 3.998 . 0 0 "[ . 1 . 2]" 5
10 1 33 HIS H 1 33 HIS HA 3.000 . 3.400 2.775 2.269 2.889 . 0 0 "[ . 1 . 2]" 5
11 1 33 HIS H 1 33 HIS QB 3.000 . 3.400 2.957 2.779 3.348 . 0 0 "[ . 1 . 2]" 5
12 1 33 HIS H 1 34 SER H . . 2.800 2.694 2.048 2.819 0.019 2 0 "[ . 1 . 2]" 5
13 1 33 HIS HA 1 34 SER H 2.400 . 2.800 2.571 2.503 2.802 0.002 16 0 "[ . 1 . 2]" 5
14 1 32 PRO HA 1 34 SER H 2.400 . 4.200 4.173 3.856 4.219 0.019 5 0 "[ . 1 . 2]" 5
15 1 34 SER H 1 34 SER HA . . 2.800 2.855 2.799 2.918 0.118 15 0 "[ . 1 . 2]" 5
16 1 34 SER H 1 34 SER QB 3.000 . 3.400 2.916 2.465 3.400 0.000 9 0 "[ . 1 . 2]" 5
17 1 34 SER H 1 35 ASP H 3.500 . 4.200 4.205 3.999 4.257 0.057 17 0 "[ . 1 . 2]" 5
18 1 34 SER QB 1 35 ASP H 3.000 . 3.400 2.906 1.985 3.390 . 0 0 "[ . 1 . 2]" 5
19 1 34 SER HA 1 35 ASP H 2.400 . 2.800 2.296 2.138 2.808 0.008 19 0 "[ . 1 . 2]" 5
20 1 34 SER QB 1 36 PHE HZ 3.000 . 4.400 3.087 2.705 3.606 . 0 0 "[ . 1 . 2]" 5
21 1 34 SER QB 1 36 PHE QE 2.400 . 3.800 2.559 2.080 2.759 . 0 0 "[ . 1 . 2]" 5
22 1 34 SER QB 1 37 CYS H 3.000 . 3.800 2.713 2.466 2.977 . 0 0 "[ . 1 . 2]" 5
stop_
save_
save_distance_constraint_statistics_6
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 6
_Distance_constraint_stats_list.Constraint_count 24
_Distance_constraint_stats_list.Viol_count 76
_Distance_constraint_stats_list.Viol_total 21.560
_Distance_constraint_stats_list.Viol_max 0.126
_Distance_constraint_stats_list.Viol_rms 0.0096
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0022
_Distance_constraint_stats_list.Viol_average_violations_only 0.0142
_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 14 SER 0.201 0.027 13 0 "[ . 1 . 2]"
1 36 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 CYS 0.001 0.001 10 0 "[ . 1 . 2]"
1 38 LEU 0.026 0.021 14 0 "[ . 1 . 2]"
1 39 GLY 0.283 0.060 13 0 "[ . 1 . 2]"
1 40 CYS 0.468 0.060 13 0 "[ . 1 . 2]"
1 41 ALA 0.510 0.075 7 0 "[ . 1 . 2]"
1 43 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 47 PRO 0.005 0.005 6 0 "[ . 1 . 2]"
1 48 PHE 0.006 0.005 6 0 "[ . 1 . 2]"
1 51 LEU 0.019 0.013 2 0 "[ . 1 . 2]"
1 52 TRP 0.148 0.126 20 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 38 LEU H 1 39 GLY H 3.000 . 3.400 2.622 2.550 2.688 . 0 0 "[ . 1 . 2]" 6
2 1 14 SER QB 1 39 GLY H 3.500 . 4.200 4.101 3.609 4.216 0.016 18 0 "[ . 1 . 2]" 6
3 1 36 PHE HA 1 39 GLY H 3.500 . 4.200 3.631 3.373 4.012 . 0 0 "[ . 1 . 2]" 6
4 1 37 CYS H 1 39 GLY H 3.500 . 4.200 3.936 3.408 4.201 0.001 10 0 "[ . 1 . 2]" 6
5 1 38 LEU MD2 1 39 GLY H 3.500 . 4.200 3.967 3.212 4.221 0.021 14 0 "[ . 1 . 2]" 6
6 1 39 GLY H 1 39 GLY QA 2.400 . 2.800 2.254 2.215 2.329 . 0 0 "[ . 1 . 2]" 6
7 1 39 GLY H 1 40 CYS H 2.400 . 2.800 2.323 2.025 2.550 . 0 0 "[ . 1 . 2]" 6
8 1 39 GLY QA 1 40 CYS H 2.400 . 2.800 2.782 2.694 2.860 0.060 13 0 "[ . 1 . 2]" 6
9 1 14 SER QB 1 40 CYS H 3.000 . 3.400 3.401 3.296 3.427 0.027 13 0 "[ . 1 . 2]" 6
10 1 40 CYS H 1 40 CYS HA 3.000 . 3.400 2.858 2.803 2.925 . 0 0 "[ . 1 . 2]" 6
11 1 40 CYS H 1 40 CYS QB 3.000 . 3.400 2.252 2.110 2.367 . 0 0 "[ . 1 . 2]" 6
12 1 40 CYS H 1 41 ALA MB 3.500 . 4.200 4.173 3.808 4.256 0.056 13 0 "[ . 1 . 2]" 6
13 1 40 CYS H 1 41 ALA H 2.400 . 2.800 2.612 2.449 2.813 0.013 2 0 "[ . 1 . 2]" 6
14 1 40 CYS HA 1 41 ALA H 3.500 . 4.200 3.433 2.939 3.570 . 0 0 "[ . 1 . 2]" 6
15 1 41 ALA H 1 41 ALA HA 2.400 . 2.800 2.759 2.274 2.875 0.075 7 0 "[ . 1 . 2]" 6
16 1 41 ALA H 1 41 ALA MB 2.400 . 2.800 2.247 2.045 2.811 0.011 3 0 "[ . 1 . 2]" 6
17 1 43 ALA HA 1 44 PRO QD 2.400 . 2.800 2.046 1.807 2.357 . 0 0 "[ . 1 . 2]" 6
18 1 47 PRO HA 1 48 PHE H 2.400 . 2.800 2.438 2.162 2.805 0.005 6 0 "[ . 1 . 2]" 6
19 1 48 PHE H 1 48 PHE QB 3.000 . 3.400 2.508 2.138 3.320 . 0 0 "[ . 1 . 2]" 6
20 1 48 PHE HA 1 48 PHE QD 2.400 . 2.800 2.500 1.996 2.801 0.001 19 0 "[ . 1 . 2]" 6
21 1 51 LEU HA 1 52 TRP H 2.400 . 2.800 2.504 2.258 2.804 0.004 13 0 "[ . 1 . 2]" 6
22 1 51 LEU QB 1 52 TRP H 2.400 . 2.800 2.392 1.961 2.813 0.013 2 0 "[ . 1 . 2]" 6
23 1 52 TRP H 1 52 TRP QB 3.500 . 4.200 2.708 2.051 3.496 . 0 0 "[ . 1 . 2]" 6
24 1 52 TRP HA 1 52 TRP HE3 3.000 . 3.400 2.578 1.989 3.526 0.126 20 0 "[ . 1 . 2]" 6
stop_
save_
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