NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
510934 |
2l62   |
17295 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2l62
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 8
_Distance_constraint_stats_list.Viol_count 164
_Distance_constraint_stats_list.Viol_total 372.804
_Distance_constraint_stats_list.Viol_max 0.110
_Distance_constraint_stats_list.Viol_rms 0.0367
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0291
_Distance_constraint_stats_list.Viol_average_violations_only 0.0568
_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 4 CYS 0.420 0.086 18 0 "[ . 1 . 2 . 3 . 4]"
1 8 CYS 0.326 0.073 27 0 "[ . 1 . 2 . 3 . 4]"
1 10 CYS 3.491 0.107 20 0 "[ . 1 . 2 . 3 . 4]"
1 14 CYS 0.894 0.093 15 0 "[ . 1 . 2 . 3 . 4]"
1 20 CYS 0.207 0.073 6 0 "[ . 1 . 2 . 3 . 4]"
1 22 CYS 0.673 0.062 3 0 "[ . 1 . 2 . 3 . 4]"
2 1 ZN 5.055 0.110 32 0 "[ . 1 . 2 . 3 . 4]"
3 1 ZN 7.575 0.110 32 0 "[ . 1 . 2 . 3 . 4]"
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 20 CYS SG 2 1 ZN ZN . 2.250 2.400 2.327 2.236 2.473 0.073 6 0 "[ . 1 . 2 . 3 . 4]" 1
2 1 14 CYS SG 2 1 ZN ZN . 2.250 2.400 2.340 2.157 2.472 0.093 15 0 "[ . 1 . 2 . 3 . 4]" 1
3 1 10 CYS SG 2 1 ZN ZN . 2.250 2.400 2.336 2.196 2.476 0.076 22 0 "[ . 1 . 2 . 3 . 4]" 1
4 1 4 CYS SG 3 1 ZN ZN . 2.250 2.400 2.312 2.164 2.431 0.086 18 0 "[ . 1 . 2 . 3 . 4]" 1
5 1 10 CYS SG 3 1 ZN ZN . 2.250 2.400 2.469 2.326 2.507 0.107 20 0 "[ . 1 . 2 . 3 . 4]" 1
6 1 8 CYS SG 3 1 ZN ZN . 2.250 2.400 2.321 2.201 2.473 0.073 27 0 "[ . 1 . 2 . 3 . 4]" 1
7 1 22 CYS SG 3 1 ZN ZN . 2.250 2.400 2.258 2.188 2.397 0.062 3 0 "[ . 1 . 2 . 3 . 4]" 1
8 2 1 ZN ZN 3 1 ZN ZN . 3.000 3.800 2.918 2.890 3.031 0.110 32 0 "[ . 1 . 2 . 3 . 4]" 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 1
_Distance_constraint_stats_list.Viol_count 40
_Distance_constraint_stats_list.Viol_total 1206.352
_Distance_constraint_stats_list.Viol_max 2.067
_Distance_constraint_stats_list.Viol_rms 0.7209
_Distance_constraint_stats_list.Viol_average_all_restraints 0.7540
_Distance_constraint_stats_list.Viol_average_violations_only 0.7540
_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 22 CYS 30.159 2.067 24 20 "[ . 1 . 2***+***************-]"
2 1 ZN 30.159 2.067 24 20 "[ . 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 22 CYS SG 2 1 ZN ZN . 2.250 2.400 2.995 2.133 4.467 2.067 24 20 "[ . 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 10
_Distance_constraint_stats_list.Viol_count 297
_Distance_constraint_stats_list.Viol_total 1637.622
_Distance_constraint_stats_list.Viol_max 1.955
_Distance_constraint_stats_list.Viol_rms 0.2256
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1024
_Distance_constraint_stats_list.Viol_average_violations_only 0.1378
_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 4 CYS 28.225 1.955 5 16 "[ * +*********-****2 . 3 . 4]"
1 8 CYS 5.920 0.109 34 0 "[ . 1 . 2 . 3 . 4]"
1 10 CYS 11.010 0.115 2 0 "[ . 1 . 2 . 3 . 4]"
1 14 CYS 23.020 1.955 5 16 "[ * +*********-****2 . 3 . 4]"
1 20 CYS 4.224 0.108 1 0 "[ . 1 . 2 . 3 . 4]"
1 22 CYS 9.482 0.114 7 0 "[ . 1 . 2 . 3 . 4]"
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 14 CYS SG 1 20 CYS SG . 3.450 3.980 3.488 3.357 3.976 0.093 6 0 "[ . 1 . 2 . 3 . 4]" 3
2 1 10 CYS SG 1 20 CYS SG . 3.450 3.980 3.832 3.350 4.088 0.108 1 0 "[ . 1 . 2 . 3 . 4]" 3
3 1 10 CYS SG 1 14 CYS SG . 3.450 3.980 3.641 3.362 4.063 0.088 21 0 "[ . 1 . 2 . 3 . 4]" 3
4 1 4 CYS SG 1 14 CYS SG . 3.450 3.980 4.463 3.642 5.935 1.955 5 16 "[ * +*********-****2 . 3 . 4]" 3
5 1 4 CYS SG 1 10 CYS SG . 3.450 3.980 3.398 3.335 3.918 0.115 2 0 "[ . 1 . 2 . 3 . 4]" 3
6 1 8 CYS SG 1 22 CYS SG . 3.450 3.980 4.029 3.689 4.089 0.109 34 0 "[ . 1 . 2 . 3 . 4]" 3
7 1 10 CYS SG 1 22 CYS SG . 3.450 3.980 3.414 3.343 3.969 0.107 25 0 "[ . 1 . 2 . 3 . 4]" 3
8 1 4 CYS SG 1 22 CYS SG . 3.450 3.980 4.077 3.956 4.094 0.114 7 0 "[ . 1 . 2 . 3 . 4]" 3
9 1 8 CYS SG 1 10 CYS SG . 3.450 3.980 3.540 3.361 4.035 0.089 26 0 "[ . 1 . 2 . 3 . 4]" 3
10 1 4 CYS SG 1 8 CYS SG . 3.450 3.980 3.710 3.357 4.061 0.093 24 0 "[ . 1 . 2 . 3 . 4]" 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 1
_Distance_constraint_stats_list.Viol_count 23
_Distance_constraint_stats_list.Viol_total 141.823
_Distance_constraint_stats_list.Viol_max 0.729
_Distance_constraint_stats_list.Viol_rms 0.1461
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0886
_Distance_constraint_stats_list.Viol_average_violations_only 0.1542
_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 20 CYS 3.546 0.729 24 2 "[ . 1 . 2 +.- 3 . 4]"
1 22 CYS 3.546 0.729 24 2 "[ . 1 . 2 +.- 3 . 4]"
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 20 CYS SG 1 22 CYS SG . 3.450 3.980 3.620 3.292 4.709 0.729 24 2 "[ . 1 . 2 +.- 3 . 4]" 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 142
_Distance_constraint_stats_list.Viol_count 592
_Distance_constraint_stats_list.Viol_total 4578.236
_Distance_constraint_stats_list.Viol_max 1.184
_Distance_constraint_stats_list.Viol_rms 0.0885
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0202
_Distance_constraint_stats_list.Viol_average_violations_only 0.1933
_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 4 CYS 3.581 0.396 35 0 "[ . 1 . 2 . 3 . 4]"
1 5 ASP 29.199 0.620 27 29 "[* * **** 1** -* **** ****+**3** ** ****]"
1 6 ASP 1.597 0.124 13 0 "[ . 1 . 2 . 3 . 4]"
1 7 LYS 11.686 0.386 21 0 "[ . 1 . 2 . 3 . 4]"
1 8 CYS 21.130 0.559 17 14 "[* * **** 1** -* +*** . 3 . 4]"
1 9 GLY 9.742 0.382 7 0 "[ . 1 . 2 . 3 . 4]"
1 10 CYS 11.990 0.382 7 0 "[ . 1 . 2 . 3 . 4]"
1 11 ALA 1.094 0.702 33 1 "[ . 1 . 2 . 3 + . 4]"
1 12 VAL 36.306 0.882 10 32 "[* **. ***+ ***.* **- ************** ****]"
1 13 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 14 CYS 23.422 0.882 10 21 "[* **. ***+ ***.* **- * ** * **. * 4]"
1 15 PRO 2.872 0.702 33 1 "[ . 1 . 2 . 3 + . 4]"
1 16 GLY 2.205 0.433 29 0 "[ . 1 . 2 . 3 . 4]"
1 17 GLY 8.905 0.602 2 4 "[ +* - 1 . * . 3 . 4]"
1 18 THR 3.000 0.286 17 0 "[ . 1 . 2 . 3 . 4]"
1 19 GLY 2.472 0.207 1 0 "[ . 1 . 2 . 3 . 4]"
1 20 CYS 16.058 0.602 2 4 "[ +* - 1 . * . 3 . 4]"
1 21 ARG 4.606 0.286 38 0 "[ . 1 . 2 . 3 . 4]"
1 22 CYS 20.833 1.184 31 10 "[ . 1* * **** . *-3+ . * 4]"
1 23 THR 16.557 1.184 31 10 "[ . 1* * **** . *-3+ . * 4]"
1 24 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 25 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 26 ARG 0.006 0.006 1 0 "[ . 1 . 2 . 3 . 4]"
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 14 CYS H 1 15 PRO HD3 . . 5.500 4.954 4.619 5.245 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
2 1 11 ALA H 1 15 PRO HD3 . . 5.500 3.838 1.776 6.202 0.702 33 1 "[ . 1 . 2 . 3 + . 4]" 5
3 1 13 PRO QG 1 14 CYS H . . 5.500 4.212 3.949 4.512 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
4 1 8 CYS HA 1 10 CYS H . . 5.500 5.008 4.428 5.552 0.052 36 0 "[ . 1 . 2 . 3 . 4]" 5
5 1 7 LYS H 1 8 CYS HA . . 5.500 5.329 4.878 5.557 0.057 19 0 "[ . 1 . 2 . 3 . 4]" 5
6 1 6 ASP HA 1 12 VAL QG . . 4.090 3.038 1.958 4.200 0.110 3 0 "[ . 1 . 2 . 3 . 4]" 5
7 1 12 VAL QG 1 13 PRO HD2 . . 5.010 4.407 4.223 4.616 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
8 1 12 VAL QG 1 13 PRO HD3 . . 5.010 3.691 3.432 3.997 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
9 1 11 ALA H 1 12 VAL QG . . 5.500 4.793 4.498 5.083 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
10 1 12 VAL QG 1 13 PRO HB3 . . 5.220 4.013 3.597 4.514 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
11 1 11 ALA HA 1 12 VAL QG . . 4.300 3.236 3.036 3.470 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
12 1 10 CYS QB 1 14 CYS H . . 5.500 4.617 3.900 5.231 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
13 1 15 PRO QG 1 19 GLY HA3 . . 4.170 2.999 1.957 4.377 0.207 1 0 "[ . 1 . 2 . 3 . 4]" 5
14 1 18 THR HB 1 19 GLY H . . 5.060 3.767 2.640 4.529 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
15 1 18 THR HB 1 20 CYS H . . 5.300 5.248 4.826 5.586 0.286 17 0 "[ . 1 . 2 . 3 . 4]" 5
16 1 7 LYS HA 1 9 GLY H . . 5.140 3.703 3.299 4.124 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
17 1 12 VAL HA 1 13 PRO HA . . 3.130 2.112 2.007 2.235 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
18 1 12 VAL QG 1 13 PRO HA . . 3.750 2.851 2.331 3.354 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
19 1 4 CYS QB 1 14 CYS QB . . 3.870 2.792 2.094 3.580 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
20 1 26 ARG HB2 1 26 ARG QG . . 2.590 2.338 2.132 2.457 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
21 1 10 CYS QB 1 14 CYS QB . . 3.670 2.570 2.062 3.587 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
22 1 11 ALA H 1 14 CYS QB . . 5.500 4.367 3.132 5.417 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
23 1 10 CYS H 1 10 CYS QB . . 3.060 2.764 2.308 3.043 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
24 1 18 THR HA 1 18 THR MG . . 3.590 2.366 2.151 3.271 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
25 1 11 ALA MB 1 15 PRO HD3 . . 4.430 2.451 1.987 3.681 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
26 1 15 PRO QG 1 20 CYS HA . . 5.500 3.906 2.651 4.996 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
27 1 14 CYS H 1 15 PRO HD2 . . 5.500 4.934 4.708 5.155 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
28 1 15 PRO HB2 1 19 GLY HA3 . . 4.940 4.546 3.357 5.027 0.087 17 0 "[ . 1 . 2 . 3 . 4]" 5
29 1 21 ARG HA 1 21 ARG QG . . 3.970 2.898 2.293 3.538 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
30 1 22 CYS H 1 23 THR HB . . 5.500 4.637 3.545 5.563 0.063 35 0 "[ . 1 . 2 . 3 . 4]" 5
31 1 23 THR HB 1 24 SER H . . 5.500 4.072 3.557 4.643 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
32 1 4 CYS HA 1 8 CYS H . . 5.500 5.413 4.517 5.596 0.096 18 0 "[ . 1 . 2 . 3 . 4]" 5
33 1 26 ARG HB3 1 26 ARG QG . . 2.590 2.349 2.113 2.553 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
34 1 14 CYS HA 1 15 PRO HD3 . . 3.190 2.562 2.255 2.828 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
35 1 11 ALA H 1 14 CYS HA . . 5.260 3.441 2.673 4.219 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
36 1 14 CYS HA 1 15 PRO HD2 . . 3.190 2.211 1.954 2.552 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
37 1 14 CYS HA 1 16 GLY H . . 5.000 4.069 3.674 4.544 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
38 1 16 GLY HA2 1 20 CYS H . . 5.500 5.317 4.287 5.933 0.433 29 0 "[ . 1 . 2 . 3 . 4]" 5
39 1 10 CYS HA 1 21 ARG H . . 5.390 4.486 3.473 5.376 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
40 1 18 THR MG 1 19 GLY H . . 5.500 3.804 2.416 4.433 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
41 1 24 SER QB 1 25 ALA H . . 5.500 3.256 1.947 4.103 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
42 1 6 ASP H 1 7 LYS QG . . 5.310 4.219 3.444 5.399 0.089 5 0 "[ . 1 . 2 . 3 . 4]" 5
43 1 6 ASP H 1 6 ASP HB2 . . 3.870 3.005 2.145 3.671 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
44 1 6 ASP H 1 12 VAL QG . . 4.710 3.405 2.611 4.079 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
45 1 6 ASP H 1 7 LYS QB . . 5.500 4.810 4.390 5.463 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
46 1 6 ASP H 1 6 ASP HB3 . . 3.870 2.603 2.212 3.563 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
47 1 5 ASP HA 1 6 ASP H . . 3.360 2.503 2.241 2.771 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
48 1 21 ARG QB 1 22 CYS H . . 4.160 3.717 2.545 4.140 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
49 1 21 ARG QD 1 22 CYS H . . 5.100 4.914 4.011 5.237 0.137 1 0 "[ . 1 . 2 . 3 . 4]" 5
50 1 20 CYS HA 1 22 CYS H . . 4.450 4.012 3.321 4.572 0.122 12 0 "[ . 1 . 2 . 3 . 4]" 5
51 1 22 CYS H 1 23 THR MG . . 5.280 3.693 2.635 4.942 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
52 1 21 ARG QG 1 22 CYS H . . 4.780 4.394 2.753 4.881 0.101 17 0 "[ . 1 . 2 . 3 . 4]" 5
53 1 15 PRO HB2 1 16 GLY H . . 4.320 3.397 2.698 3.910 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
54 1 14 CYS QB 1 16 GLY H . . 4.470 3.857 2.884 4.474 0.004 5 0 "[ . 1 . 2 . 3 . 4]" 5
55 1 15 PRO QG 1 16 GLY H . . 3.780 2.568 1.963 3.294 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
56 1 16 GLY H 1 16 GLY HA2 . . 2.840 2.360 2.222 2.538 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
57 1 12 VAL HA 1 14 CYS H . . 3.530 3.448 2.900 3.845 0.315 18 0 "[ . 1 . 2 . 3 . 4]" 5
58 1 13 PRO HA 1 14 CYS H . . 2.760 2.413 2.289 2.576 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
59 1 13 PRO HB3 1 14 CYS H . . 4.080 3.726 3.513 3.966 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
60 1 14 CYS H 1 14 CYS QB . . 2.940 2.228 1.997 2.399 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
61 1 4 CYS QB 1 14 CYS H . . 5.020 4.322 3.306 5.416 0.396 35 0 "[ . 1 . 2 . 3 . 4]" 5
62 1 12 VAL QG 1 14 CYS H . . 3.730 4.228 3.475 4.612 0.882 10 21 "[* **. ***+ ***.* **- * ** * **. * 4]" 5
63 1 8 CYS QB 1 10 CYS H . . 4.220 3.769 2.671 4.358 0.138 25 0 "[ . 1 . 2 . 3 . 4]" 5
64 1 25 ALA MB 1 26 ARG H . . 4.250 2.795 2.041 3.711 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
65 1 25 ALA HA 1 26 ARG H . . 3.240 2.438 2.135 3.090 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
66 1 26 ARG H 1 26 ARG QG . . 4.430 3.584 2.130 4.436 0.006 1 0 "[ . 1 . 2 . 3 . 4]" 5
67 1 6 ASP H 1 7 LYS H . . 3.620 2.686 2.291 3.168 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
68 1 7 LYS H 1 7 LYS QD . . 4.900 3.777 2.184 4.459 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
69 1 7 LYS H 1 8 CYS QB . . 4.570 4.365 3.755 4.682 0.112 26 0 "[ . 1 . 2 . 3 . 4]" 5
70 1 7 LYS H 1 7 LYS QG . . 3.410 2.273 1.749 3.297 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
71 1 6 ASP HB2 1 7 LYS H . . 4.940 3.816 2.343 4.353 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
72 1 7 LYS H 1 12 VAL QG . . 5.500 5.018 4.413 5.617 0.117 7 0 "[ . 1 . 2 . 3 . 4]" 5
73 1 7 LYS H 1 7 LYS QB . . 3.170 2.516 2.226 2.951 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
74 1 6 ASP HB3 1 7 LYS H . . 4.940 3.453 2.406 4.387 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
75 1 22 CYS H 1 23 THR H . . 3.720 2.506 1.598 3.800 0.080 11 0 "[ . 1 . 2 . 3 . 4]" 5
76 1 22 CYS HB2 1 23 THR H . . 4.330 3.376 2.040 4.548 0.218 17 0 "[ . 1 . 2 . 3 . 4]" 5
77 1 23 THR H 1 23 THR HB . . 3.600 2.763 2.244 3.562 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
78 1 21 ARG HA 1 23 THR H . . 4.510 3.903 3.170 4.796 0.286 38 0 "[ . 1 . 2 . 3 . 4]" 5
79 1 22 CYS HB3 1 23 THR H . . 4.330 4.027 2.498 4.753 0.423 31 0 "[ . 1 . 2 . 3 . 4]" 5
80 1 23 THR H 1 23 THR MG . . 3.960 2.177 1.786 3.363 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
81 1 4 CYS H 1 4 CYS QB . . 3.490 2.710 2.146 3.140 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
82 1 15 PRO HB2 1 20 CYS H . . 5.500 5.177 3.585 5.645 0.145 25 0 "[ . 1 . 2 . 3 . 4]" 5
83 1 19 GLY H 1 20 CYS H . . 3.600 2.638 1.870 3.215 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
84 1 20 CYS H 1 20 CYS HB2 . . 3.130 2.864 2.528 3.380 0.250 5 0 "[ . 1 . 2 . 3 . 4]" 5
85 1 15 PRO QG 1 20 CYS H . . 4.990 3.718 2.817 5.087 0.097 14 0 "[ . 1 . 2 . 3 . 4]" 5
86 1 20 CYS H 1 20 CYS HB3 . . 2.900 2.639 2.363 2.918 0.018 5 0 "[ . 1 . 2 . 3 . 4]" 5
87 1 10 CYS QB 1 11 ALA H . . 3.120 2.701 2.068 3.113 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
88 1 11 ALA H 1 11 ALA MB . . 2.800 2.221 2.155 2.275 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
89 1 10 CYS HA 1 11 ALA H . . 2.920 2.310 2.053 2.659 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
90 1 6 ASP H 1 8 CYS H . . 4.480 4.209 3.835 4.511 0.031 21 0 "[ . 1 . 2 . 3 . 4]" 5
91 1 6 ASP HA 1 8 CYS H . . 5.500 3.885 3.109 4.299 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
92 1 8 CYS H 1 10 CYS H . . 4.430 4.000 3.228 4.750 0.320 37 0 "[ . 1 . 2 . 3 . 4]" 5
93 1 7 LYS H 1 8 CYS H . . 2.640 2.743 2.337 2.942 0.302 8 0 "[ . 1 . 2 . 3 . 4]" 5
94 1 7 LYS QG 1 8 CYS H . . 4.490 3.721 2.317 4.567 0.077 2 0 "[ . 1 . 2 . 3 . 4]" 5
95 1 5 ASP H 1 8 CYS H . . 3.930 3.526 2.999 3.911 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
96 1 7 LYS QB 1 8 CYS H . . 3.580 3.202 2.349 3.698 0.118 23 0 "[ . 1 . 2 . 3 . 4]" 5
97 1 4 CYS HA 1 5 ASP H . . 2.690 2.291 1.977 2.570 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
98 1 5 ASP H 1 8 CYS QB . . 3.750 2.562 1.873 2.912 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
99 1 5 ASP H 1 6 ASP HA . . 5.500 5.082 4.570 5.584 0.084 31 0 "[ . 1 . 2 . 3 . 4]" 5
100 1 5 ASP H 1 7 LYS H . . 4.630 4.685 4.117 5.016 0.386 21 0 "[ . 1 . 2 . 3 . 4]" 5
101 1 4 CYS H 1 5 ASP H . . 5.500 4.331 3.693 4.703 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
102 1 5 ASP H 1 8 CYS HA . . 5.020 5.191 4.379 5.579 0.559 17 14 "[* * **** 1** -* +*** . 3 . 4]" 5
103 1 4 CYS QB 1 5 ASP H . . 3.270 2.926 1.871 3.377 0.107 3 0 "[ . 1 . 2 . 3 . 4]" 5
104 1 5 ASP H 1 12 VAL QG . . 5.010 5.185 3.892 5.630 0.620 27 15 "[ . 1 . 2 ****+**3** *- ****]" 5
105 1 21 ARG H 1 22 CYS H . . 3.450 2.990 2.167 3.566 0.116 10 0 "[ . 1 . 2 . 3 . 4]" 5
106 1 20 CYS HB2 1 21 ARG H . . 4.750 4.263 3.679 4.735 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
107 1 10 CYS QB 1 21 ARG H . . 5.250 4.951 4.641 5.409 0.159 11 0 "[ . 1 . 2 . 3 . 4]" 5
108 1 21 ARG H 1 21 ARG QB . . 3.240 2.539 2.214 3.197 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
109 1 20 CYS H 1 21 ARG H . . 5.380 4.310 3.545 4.694 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
110 1 20 CYS HB3 1 21 ARG H . . 4.720 4.098 3.420 4.506 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
111 1 21 ARG H 1 21 ARG QD . . 4.950 3.660 2.004 4.622 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
112 1 20 CYS HA 1 21 ARG H . . 2.860 2.225 1.798 2.497 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
113 1 21 ARG H 1 21 ARG QG . . 3.470 2.734 2.093 3.566 0.096 12 0 "[ . 1 . 2 . 3 . 4]" 5
114 1 12 VAL H 1 12 VAL QG . . 2.980 2.709 2.402 2.932 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
115 1 11 ALA MB 1 12 VAL H . . 3.580 2.398 2.169 2.815 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
116 1 11 ALA HA 1 12 VAL H . . 2.630 2.531 2.373 2.765 0.135 3 0 "[ . 1 . 2 . 3 . 4]" 5
117 1 8 CYS QB 1 9 GLY H . . 4.290 3.553 2.852 4.198 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
118 1 9 GLY H 1 10 CYS H . . 2.400 2.425 2.185 2.550 0.150 24 0 "[ . 1 . 2 . 3 . 4]" 5
119 1 9 GLY H 1 10 CYS QB . . 5.270 4.490 3.762 5.095 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
120 1 8 CYS H 1 9 GLY H . . 3.430 2.921 2.451 3.520 0.090 24 0 "[ . 1 . 2 . 3 . 4]" 5
121 1 9 GLY H 1 10 CYS HA . . 4.890 5.071 4.917 5.272 0.382 7 0 "[ . 1 . 2 . 3 . 4]" 5
122 1 4 CYS HA 1 8 CYS QB . . 4.520 3.561 2.416 4.121 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
123 1 5 ASP H 1 5 ASP QB . . 3.700 2.692 2.063 3.212 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
124 1 5 ASP QB 1 6 ASP H . . 2.890 2.469 1.974 3.014 0.124 13 0 "[ . 1 . 2 . 3 . 4]" 5
125 1 5 ASP QB 1 7 LYS H . . 4.340 2.704 2.294 3.597 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
126 1 6 ASP QB 1 7 LYS H . . 4.190 3.089 2.297 3.677 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
127 1 6 ASP QB 1 8 CYS H . . 5.340 4.780 4.365 5.124 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
128 1 6 ASP QB 1 12 VAL QG . . 3.540 2.650 1.786 3.662 0.122 15 0 "[ . 1 . 2 . 3 . 4]" 5
129 1 7 LYS HA 1 7 LYS QD . . 5.090 3.567 2.170 4.575 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
130 1 8 CYS H 1 8 CYS QB . . 2.950 2.177 1.874 2.320 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
131 1 12 VAL QG 1 13 PRO QD . . 4.240 3.512 3.290 3.769 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
132 1 16 GLY H 1 20 CYS QB . . 3.600 2.602 2.260 2.981 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
133 1 16 GLY HA2 1 20 CYS QB . . 3.950 2.874 2.152 3.553 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
134 1 16 GLY HA3 1 20 CYS QB . . 5.210 4.091 3.599 4.624 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
135 1 17 GLY QA 1 19 GLY H . . 4.640 4.040 3.077 4.777 0.137 10 0 "[ . 1 . 2 . 3 . 4]" 5
136 1 17 GLY QA 1 20 CYS H . . 4.010 4.119 3.147 4.612 0.602 2 4 "[ +* - 1 . * . 3 . 4]" 5
137 1 20 CYS QB 1 22 CYS H . . 3.880 3.608 3.161 4.075 0.195 25 0 "[ . 1 . 2 . 3 . 4]" 5
138 1 21 ARG H 1 22 CYS QB . . 5.340 4.755 3.937 5.417 0.077 28 0 "[ . 1 . 2 . 3 . 4]" 5
139 1 22 CYS H 1 22 CYS QB . . 3.050 2.775 1.879 3.178 0.128 19 0 "[ . 1 . 2 . 3 . 4]" 5
140 1 22 CYS QB 1 23 THR MG . . 4.220 4.308 2.941 5.404 1.184 31 10 "[ . 1* * **** . *-3+ . * 4]" 5
141 1 26 ARG H 1 26 ARG QB . . 3.540 2.672 2.139 3.508 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
142 1 26 ARG QB 1 26 ARG QG . . 2.210 2.078 1.991 2.135 . 0 0 "[ . 1 . 2 . 3 . 4]" 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 8
_Distance_constraint_stats_list.Viol_count 26
_Distance_constraint_stats_list.Viol_total 89.681
_Distance_constraint_stats_list.Viol_max 0.122
_Distance_constraint_stats_list.Viol_rms 0.0243
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0070
_Distance_constraint_stats_list.Viol_average_violations_only 0.0862
_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 4 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 10 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 11 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 14 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 15 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 16 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 17 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 20 CYS 2.242 0.122 27 0 "[ . 1 . 2 . 3 . 4]"
1 23 THR 2.242 0.122 27 0 "[ . 1 . 2 . 3 . 4]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 11 ALA H 1 15 PRO HD2 . . 5.500 3.285 2.069 4.934 . 0 0 "[ . 1 . 2 . 3 . 4]" 6
2 1 17 GLY H 1 20 CYS HB3 . . 5.500 4.391 2.390 5.194 . 0 0 "[ . 1 . 2 . 3 . 4]" 6
3 1 14 CYS QB 1 16 GLY HA2 . . 5.370 4.494 3.651 4.891 . 0 0 "[ . 1 . 2 . 3 . 4]" 6
4 1 16 GLY HA3 1 20 CYS HB2 . . 5.060 4.385 3.866 4.852 . 0 0 "[ . 1 . 2 . 3 . 4]" 6
5 1 20 CYS H 1 23 THR MG . . 5.500 5.021 3.688 5.612 0.112 7 0 "[ . 1 . 2 . 3 . 4]" 6
6 1 20 CYS HB3 1 23 THR MG . . 4.380 3.907 2.402 4.502 0.122 27 0 "[ . 1 . 2 . 3 . 4]" 6
7 1 4 CYS QB 1 10 CYS QB . . 3.870 3.100 2.196 3.710 . 0 0 "[ . 1 . 2 . 3 . 4]" 6
8 1 11 ALA MB 1 15 PRO HD2 . . 5.130 2.999 2.166 4.048 . 0 0 "[ . 1 . 2 . 3 . 4]" 6
stop_
save_
save_distance_constraint_statistics_7
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 7
_Distance_constraint_stats_list.Constraint_count 15
_Distance_constraint_stats_list.Viol_count 133
_Distance_constraint_stats_list.Viol_total 1290.118
_Distance_constraint_stats_list.Viol_max 1.268
_Distance_constraint_stats_list.Viol_rms 0.1458
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0538
_Distance_constraint_stats_list.Viol_average_violations_only 0.2425
_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 ASP 3.575 1.268 21 4 "[ . 1 . 2+ *-* 3 . 4]"
1 9 GLY 3.575 1.268 21 4 "[ . 1 . 2+ *-* 3 . 4]"
1 13 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 14 CYS 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 15 PRO 6.823 0.500 17 0 "[ . 1 . 2 . 3 . 4]"
1 16 GLY 0.171 0.089 29 0 "[ . 1 . 2 . 3 . 4]"
1 17 GLY 13.458 0.687 7 9 "[ ** - + 1 * * *** . 3 . 4]"
1 19 GLY 5.544 0.500 17 0 "[ . 1 . 2 . 3 . 4]"
1 20 CYS 22.921 0.687 7 9 "[ ** - + 1 * * *** . 3 . 4]"
1 22 CYS 1.172 0.186 28 0 "[ . 1 . 2 . 3 . 4]"
1 23 THR 7.266 0.482 20 0 "[ . 1 . 2 . 3 . 4]"
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 17 GLY H 1 20 CYS HB2 . . 4.920 4.018 2.869 4.777 . 0 0 "[ . 1 . 2 . 3 . 4]" 7
2 1 16 GLY HA2 1 20 CYS HB2 . . 3.600 3.064 2.191 3.689 0.089 29 0 "[ . 1 . 2 . 3 . 4]" 7
3 1 20 CYS HB3 1 22 CYS H . . 4.070 3.748 3.223 4.256 0.186 28 0 "[ . 1 . 2 . 3 . 4]" 7
4 1 16 GLY H 1 20 CYS HB2 . . 3.750 2.635 2.281 3.018 . 0 0 "[ . 1 . 2 . 3 . 4]" 7
5 1 16 GLY H 1 20 CYS HB3 . . 4.650 4.075 3.017 4.618 . 0 0 "[ . 1 . 2 . 3 . 4]" 7
6 1 13 PRO HB2 1 14 CYS H . . 4.310 2.819 2.456 3.185 . 0 0 "[ . 1 . 2 . 3 . 4]" 7
7 1 20 CYS HB3 1 23 THR H . . 4.440 4.474 3.452 4.922 0.482 20 0 "[ . 1 . 2 . 3 . 4]" 7
8 1 17 GLY HA2 1 20 CYS H . . 4.640 4.501 3.199 5.247 0.607 2 1 "[ + . 1 . 2 . 3 . 4]" 7
9 1 17 GLY HA3 1 20 CYS H . . 4.640 4.861 4.482 5.327 0.687 7 8 "[ * - + 1 * * *** . 3 . 4]" 7
10 1 6 ASP HA 1 9 GLY H . . 4.960 4.080 2.913 6.228 1.268 21 4 "[ . 1 . 2+ *-* 3 . 4]" 7
11 1 15 PRO QB 1 16 GLY H . . 3.990 3.255 2.658 3.677 . 0 0 "[ . 1 . 2 . 3 . 4]" 7
12 1 15 PRO QB 1 17 GLY H . . 5.340 3.299 2.293 5.414 0.074 12 0 "[ . 1 . 2 . 3 . 4]" 7
13 1 15 PRO QB 1 19 GLY HA3 . . 4.310 4.248 3.257 4.810 0.500 17 0 "[ . 1 . 2 . 3 . 4]" 7
14 1 15 PRO QB 1 20 CYS H . . 5.270 4.976 3.518 5.388 0.118 21 0 "[ . 1 . 2 . 3 . 4]" 7
15 1 22 CYS QB 1 23 THR H . . 4.070 3.163 2.018 4.069 . 0 0 "[ . 1 . 2 . 3 . 4]" 7
stop_
save_
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