NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
510775 |
2l61   |
17294 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2l61
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 9
_Distance_constraint_stats_list.Viol_count 125
_Distance_constraint_stats_list.Viol_total 1819.563
_Distance_constraint_stats_list.Viol_max 2.410
_Distance_constraint_stats_list.Viol_rms 0.4548
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1264
_Distance_constraint_stats_list.Viol_average_violations_only 0.3639
_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 0.209 0.059 20 0 "[ . 1 . 2 . 3 . 4]"
1 8 CYS 0.254 0.047 26 0 "[ . 1 . 2 . 3 . 4]"
1 10 CYS 1.131 0.078 14 0 "[ . 1 . 2 . 3 . 4]"
1 14 CYS 0.200 0.053 34 0 "[ . 1 . 2 . 3 . 4]"
1 20 CYS 0.283 0.069 36 0 "[ . 1 . 2 . 3 . 4]"
1 22 CYS 39.804 2.410 40 20 "[ . 1 . 2******************-+]"
2 1 CD 44.010 2.410 40 20 "[ . 1 . 2******************-+]"
3 1 CD 5.086 0.119 17 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 CD CD . 2.450 2.600 2.553 2.442 2.669 0.069 36 0 "[ . 1 . 2 . 3 . 4]" 1
2 1 14 CYS SG 2 1 CD CD . 2.450 2.600 2.562 2.464 2.653 0.053 34 0 "[ . 1 . 2 . 3 . 4]" 1
3 1 10 CYS SG 2 1 CD CD . 2.450 2.600 2.545 2.447 2.675 0.075 28 0 "[ . 1 . 2 . 3 . 4]" 1
4 1 22 CYS SG 2 1 CD CD . 2.450 2.600 3.548 2.414 5.010 2.410 40 20 "[ . 1 . 2******************-+]" 1
5 1 4 CYS SG 3 1 CD CD . 2.450 2.600 2.506 2.404 2.659 0.059 20 0 "[ . 1 . 2 . 3 . 4]" 1
6 1 10 CYS SG 3 1 CD CD . 2.450 2.600 2.593 2.463 2.678 0.078 14 0 "[ . 1 . 2 . 3 . 4]" 1
7 1 8 CYS SG 3 1 CD CD . 2.450 2.600 2.508 2.404 2.647 0.047 26 0 "[ . 1 . 2 . 3 . 4]" 1
8 1 22 CYS SG 3 1 CD CD . 2.450 2.600 2.518 2.452 2.625 0.025 7 0 "[ . 1 . 2 . 3 . 4]" 1
9 2 1 CD CD 3 1 CD CD . 3.200 3.600 3.111 3.081 3.238 0.119 17 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 35
_Distance_constraint_stats_list.Viol_total 1553.367
_Distance_constraint_stats_list.Viol_max 2.513
_Distance_constraint_stats_list.Viol_rms 0.9790
_Distance_constraint_stats_list.Viol_average_all_restraints 0.9709
_Distance_constraint_stats_list.Viol_average_violations_only 1.1095
_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 38.834 2.513 13 20 "[**-*********+******* . 3 . 4]"
2 1 CD 38.834 2.513 13 20 "[**-*********+******* . 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 4 CYS SG 2 1 CD CD . 2.450 2.600 3.460 2.367 5.113 2.513 13 20 "[**-*********+******* . 3 . 4]" 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 243
_Distance_constraint_stats_list.Viol_total 1016.512
_Distance_constraint_stats_list.Viol_max 1.817
_Distance_constraint_stats_list.Viol_rms 0.1703
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0635
_Distance_constraint_stats_list.Viol_average_violations_only 0.1046
_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 15.163 1.817 19 6 "[ . * -1 ** . * +2 . 3 . 4]"
1 8 CYS 4.886 0.105 30 0 "[ . 1 . 2 . 3 . 4]"
1 10 CYS 8.982 0.107 20 0 "[ . 1 . 2 . 3 . 4]"
1 14 CYS 12.701 1.817 19 6 "[ . * -1 ** . * +2 . 3 . 4]"
1 20 CYS 3.279 0.100 26 0 "[ . 1 . 2 . 3 . 4]"
1 22 CYS 5.814 0.105 30 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 . 3.800 4.400 4.252 3.720 4.488 0.088 2 0 "[ . 1 . 2 . 3 . 4]" 3
2 1 10 CYS SG 1 20 CYS SG . 3.800 4.400 4.100 3.700 4.487 0.100 26 0 "[ . 1 . 2 . 3 . 4]" 3
3 1 10 CYS SG 1 14 CYS SG . 3.800 4.400 3.881 3.702 4.400 0.098 10 0 "[ . 1 . 2 . 3 . 4]" 3
4 1 4 CYS SG 1 14 CYS SG . 3.800 4.400 4.302 3.357 6.217 1.817 19 6 "[ . * -1 ** . * +2 . 3 . 4]" 3
5 1 4 CYS SG 1 10 CYS SG . 3.800 4.400 3.911 3.693 4.489 0.107 20 0 "[ . 1 . 2 . 3 . 4]" 3
6 1 8 CYS SG 1 22 CYS SG . 3.800 4.400 4.339 3.735 4.505 0.105 30 0 "[ . 1 . 2 . 3 . 4]" 3
7 1 10 CYS SG 1 22 CYS SG . 3.800 4.400 3.836 3.700 4.351 0.100 38 0 "[ . 1 . 2 . 3 . 4]" 3
8 1 4 CYS SG 1 22 CYS SG . 3.800 4.400 4.390 3.712 4.504 0.104 38 0 "[ . 1 . 2 . 3 . 4]" 3
9 1 8 CYS SG 1 10 CYS SG . 3.800 4.400 3.899 3.699 4.491 0.101 30 0 "[ . 1 . 2 . 3 . 4]" 3
10 1 4 CYS SG 1 8 CYS SG . 3.800 4.400 3.994 3.708 4.489 0.092 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 2
_Distance_constraint_stats_list.Viol_count 56
_Distance_constraint_stats_list.Viol_total 2393.013
_Distance_constraint_stats_list.Viol_max 2.910
_Distance_constraint_stats_list.Viol_rms 1.0904
_Distance_constraint_stats_list.Viol_average_all_restraints 0.7478
_Distance_constraint_stats_list.Viol_average_violations_only 1.0683
_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 CYS 52.058 2.910 31 20 "[ . 1 . 2**********+-********]"
1 20 CYS 7.767 1.579 33 5 "[ . 1 . 2 . 3* + *- *]"
1 22 CYS 59.825 2.910 31 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 20 CYS SG 1 22 CYS SG . 3.800 4.400 4.333 3.723 5.979 1.579 33 5 "[ . 1 . 2 . 3* + *- *]" 4
2 1 14 CYS SG 1 22 CYS SG . 3.800 4.400 5.652 3.853 7.310 2.910 31 20 "[ . 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 134
_Distance_constraint_stats_list.Viol_count 871
_Distance_constraint_stats_list.Viol_total 7060.456
_Distance_constraint_stats_list.Viol_max 1.402
_Distance_constraint_stats_list.Viol_rms 0.1077
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0329
_Distance_constraint_stats_list.Viol_average_violations_only 0.2027
_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 3 GLY 0.462 0.111 26 0 "[ . 1 . 2 . 3 . 4]"
1 4 CYS 18.700 0.481 26 0 "[ . 1 . 2 . 3 . 4]"
1 5 ASP 28.282 0.616 15 17 "[******** ** *+***-* . 3 . 4]"
1 6 ASP 5.952 0.344 10 0 "[ . 1 . 2 . 3 . 4]"
1 7 LYS 27.678 0.616 15 17 "[******** ** *+***-* . 3 . 4]"
1 8 CYS 25.757 0.461 31 0 "[ . 1 . 2 . 3 . 4]"
1 9 GLY 4.165 0.257 14 0 "[ . 1 . 2 . 3 . 4]"
1 10 CYS 12.663 0.461 31 0 "[ . 1 . 2 . 3 . 4]"
1 11 ALA 20.020 0.439 5 0 "[ . 1 . 2 . 3 . 4]"
1 12 VAL 45.654 1.402 9 20 "[********+********-** . 3 . 4]"
1 13 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 14 CYS 52.153 1.402 9 21 "[********+*********** . 3 . -4]"
1 15 PRO 1.629 0.106 7 0 "[ . 1 . 2 . 3 . 4]"
1 16 GLY 14.723 0.577 2 2 "[ + . 1 . 2 . 3 . -4]"
1 17 GLY 0.901 0.102 12 0 "[ . 1 . 2 . 3 . 4]"
1 18 THR 2.747 0.287 22 0 "[ . 1 . 2 . 3 . 4]"
1 19 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 20 CYS 16.163 0.577 2 1 "[ + . 1 . 2 . 3 . 4]"
1 21 ARG 21.643 0.518 24 2 "[ . 1 . 2 +. 3 - . 4]"
1 22 CYS 30.061 0.578 28 6 "[ . 1 . 2 -*. *+ 3 * .* 4]"
1 23 THR 9.191 0.578 28 4 "[ . 1 . 2 - . *+ 3 .* 4]"
1 24 SER 0.492 0.092 15 0 "[ . 1 . 2 . 3 . 4]"
1 25 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 26 ARG 0.083 0.076 8 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 HA 1 12 VAL QG . . 4.090 3.376 3.095 3.772 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
2 1 6 ASP HA 1 12 VAL QG . . 3.380 2.678 2.242 3.149 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
3 1 12 VAL QG 1 13 PRO HB3 . . 5.180 4.268 3.546 4.740 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
4 1 12 VAL HA 1 12 VAL QG . . 3.200 2.173 2.039 2.477 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
5 1 11 ALA H 1 12 VAL QG . . 5.500 4.902 4.209 5.536 0.036 1 0 "[ . 1 . 2 . 3 . 4]" 5
6 1 18 THR HA 1 18 THR MG . . 3.330 2.321 2.164 3.273 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
7 1 21 ARG HA 1 21 ARG QG . . 3.930 2.996 2.280 3.563 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
8 1 14 CYS HA 1 15 PRO HD3 . . 3.590 2.448 2.143 2.677 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
9 1 14 CYS HA 1 15 PRO HD2 . . 3.590 2.325 2.127 2.622 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
10 1 15 PRO HD3 1 16 GLY H . . 5.500 4.027 3.767 4.415 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
11 1 15 PRO QG 1 16 GLY H . . 4.840 2.840 2.055 3.807 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
12 1 7 LYS QB 1 7 LYS QD . . 3.430 2.289 2.042 2.895 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
13 1 15 PRO HD2 1 16 GLY H . . 4.700 2.917 2.513 3.633 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
14 1 11 ALA MB 1 15 PRO HD3 . . 4.460 4.349 3.483 4.566 0.106 7 0 "[ . 1 . 2 . 3 . 4]" 5
15 1 11 ALA MB 1 12 VAL HA . . 4.380 4.266 3.905 4.588 0.208 4 0 "[ . 1 . 2 . 3 . 4]" 5
16 1 18 THR HB 1 20 CYS H . . 5.400 5.137 4.784 5.481 0.081 2 0 "[ . 1 . 2 . 3 . 4]" 5
17 1 4 CYS HB3 1 14 CYS HB2 . . 3.490 3.737 3.404 3.808 0.318 26 0 "[ . 1 . 2 . 3 . 4]" 5
18 1 20 CYS QB 1 21 ARG H . . 4.060 3.545 2.456 3.971 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
19 1 21 ARG H 1 22 CYS HA . . 4.900 5.010 4.318 5.287 0.387 21 0 "[ . 1 . 2 . 3 . 4]" 5
20 1 21 ARG H 1 21 ARG QG . . 3.180 2.335 1.695 3.247 0.067 4 0 "[ . 1 . 2 . 3 . 4]" 5
21 1 10 CYS QB 1 21 ARG H . . 4.990 4.558 4.195 4.889 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
22 1 20 CYS HA 1 21 ARG H . . 2.610 2.470 2.147 2.697 0.087 13 0 "[ . 1 . 2 . 3 . 4]" 5
23 1 21 ARG H 1 21 ARG QB . . 3.020 2.608 2.341 3.110 0.090 17 0 "[ . 1 . 2 . 3 . 4]" 5
24 1 21 ARG H 1 21 ARG QD . . 4.470 3.844 2.148 4.549 0.079 33 0 "[ . 1 . 2 . 3 . 4]" 5
25 1 20 CYS H 1 21 ARG H . . 4.990 4.662 4.143 4.804 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
26 1 7 LYS H 1 7 LYS QG . . 3.230 2.314 1.882 2.934 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
27 1 5 ASP HB3 1 7 LYS H . . 4.640 3.010 2.149 4.393 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
28 1 6 ASP HB3 1 7 LYS H . . 4.800 3.799 2.925 4.457 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
29 1 7 LYS H 1 7 LYS QD . . 4.650 3.772 3.214 4.265 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
30 1 7 LYS H 1 7 LYS QB . . 2.900 2.573 2.264 2.977 0.077 34 0 "[ . 1 . 2 . 3 . 4]" 5
31 1 5 ASP HB2 1 7 LYS H . . 4.640 2.762 2.057 4.241 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
32 1 6 ASP HB2 1 7 LYS H . . 4.800 3.991 2.793 4.434 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
33 1 7 LYS H 1 12 VAL QG . . 5.290 4.379 4.125 5.081 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
34 1 5 ASP HA 1 7 LYS H . . 5.150 4.121 3.826 4.464 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
35 1 10 CYS H 1 10 CYS QB . . 2.900 2.759 2.316 3.058 0.158 11 0 "[ . 1 . 2 . 3 . 4]" 5
36 1 8 CYS H 1 10 CYS H . . 4.340 4.010 3.428 4.619 0.279 10 0 "[ . 1 . 2 . 3 . 4]" 5
37 1 12 VAL QG 1 14 CYS H . . 3.560 3.610 2.516 4.185 0.625 16 19 "[***** *********+*-** . 3 . 4]" 5
38 1 12 VAL HA 1 14 CYS H . . 3.330 3.496 2.513 4.732 1.402 9 19 "[********+********- * . 3 . 4]" 5
39 1 14 CYS H 1 14 CYS HB2 . . 3.070 2.207 1.954 2.625 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
40 1 14 CYS H 1 14 CYS HB3 . . 3.190 3.336 2.387 3.608 0.418 21 0 "[ . 1 . 2 . 3 . 4]" 5
41 1 4 CYS HB3 1 14 CYS H . . 5.500 4.651 3.205 5.576 0.076 22 0 "[ . 1 . 2 . 3 . 4]" 5
42 1 18 THR MG 1 19 GLY H . . 5.180 3.812 2.169 4.404 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
43 1 6 ASP H 1 7 LYS H . . 2.990 2.450 2.118 2.750 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
44 1 6 ASP H 1 7 LYS QG . . 4.350 3.868 3.164 4.429 0.079 29 0 "[ . 1 . 2 . 3 . 4]" 5
45 1 6 ASP H 1 7 LYS QD . . 5.380 5.176 4.511 5.471 0.091 21 0 "[ . 1 . 2 . 3 . 4]" 5
46 1 6 ASP H 1 7 LYS QB . . 4.570 4.491 4.004 4.914 0.344 10 0 "[ . 1 . 2 . 3 . 4]" 5
47 1 6 ASP H 1 12 VAL QG . . 3.990 2.723 2.208 3.673 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
48 1 5 ASP HA 1 6 ASP H . . 3.200 2.490 2.319 2.704 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
49 1 6 ASP H 1 8 CYS H . . 4.430 4.231 3.924 4.495 0.065 38 0 "[ . 1 . 2 . 3 . 4]" 5
50 1 21 ARG HA 1 22 CYS H . . 3.050 2.931 1.840 3.568 0.518 24 2 "[ . 1 . 2 +. 3 - . 4]" 5
51 1 21 ARG H 1 22 CYS H . . 3.180 3.046 2.300 3.485 0.305 8 0 "[ . 1 . 2 . 3 . 4]" 5
52 1 21 ARG QG 1 22 CYS H . . 4.330 4.251 2.824 4.663 0.333 11 0 "[ . 1 . 2 . 3 . 4]" 5
53 1 21 ARG QB 1 22 CYS H . . 4.120 3.536 2.543 4.113 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
54 1 22 CYS H 1 24 SER QB . . 5.500 4.874 2.836 5.592 0.092 15 0 "[ . 1 . 2 . 3 . 4]" 5
55 1 22 CYS H 1 23 THR MG . . 4.880 4.317 3.256 4.977 0.097 6 0 "[ . 1 . 2 . 3 . 4]" 5
56 1 22 CYS H 1 23 THR HA . . 4.990 5.126 4.276 5.568 0.578 28 4 "[ . 1 . 2 - . *+ 3 .* 4]" 5
57 1 9 GLY H 1 10 CYS H . . 2.810 2.386 1.957 2.718 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
58 1 8 CYS HB2 1 9 GLY H . . 4.440 4.324 3.887 4.514 0.074 26 0 "[ . 1 . 2 . 3 . 4]" 5
59 1 7 LYS QB 1 9 GLY H . . 4.860 4.664 4.205 5.117 0.257 14 0 "[ . 1 . 2 . 3 . 4]" 5
60 1 9 GLY H 1 10 CYS QB . . 4.640 4.593 4.068 4.837 0.197 13 0 "[ . 1 . 2 . 3 . 4]" 5
61 1 8 CYS HB3 1 9 GLY H . . 4.450 3.724 2.505 4.529 0.079 24 0 "[ . 1 . 2 . 3 . 4]" 5
62 1 5 ASP H 1 7 LYS H . . 4.220 4.441 3.664 4.836 0.616 15 17 "[******** ** *+***-* . 3 . 4]" 5
63 1 5 ASP H 1 6 ASP H . . 4.780 4.263 4.086 4.505 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
64 1 4 CYS HB2 1 5 ASP H . . 4.340 4.027 3.668 4.558 0.218 21 0 "[ . 1 . 2 . 3 . 4]" 5
65 1 5 ASP H 1 8 CYS HA . . 5.500 5.532 5.191 5.595 0.095 3 0 "[ . 1 . 2 . 3 . 4]" 5
66 1 5 ASP H 1 6 ASP HA . . 5.130 4.847 4.489 5.198 0.068 23 0 "[ . 1 . 2 . 3 . 4]" 5
67 1 5 ASP H 1 12 VAL QG . . 5.280 4.026 3.234 4.965 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
68 1 4 CYS HB3 1 5 ASP H . . 3.100 3.133 2.476 3.581 0.481 26 0 "[ . 1 . 2 . 3 . 4]" 5
69 1 25 ALA HA 1 26 ARG H . . 3.140 2.454 2.140 2.997 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
70 1 26 ARG H 1 26 ARG QG . . 4.290 3.450 1.888 4.297 0.007 11 0 "[ . 1 . 2 . 3 . 4]" 5
71 1 26 ARG H 1 26 ARG QD . . 5.270 4.281 2.449 5.346 0.076 8 0 "[ . 1 . 2 . 3 . 4]" 5
72 1 25 ALA MB 1 26 ARG H . . 4.070 2.894 1.978 3.822 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
73 1 22 CYS H 1 23 THR H . . 3.380 2.647 1.954 3.326 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
74 1 22 CYS HB3 1 23 THR H . . 4.120 3.514 2.047 4.192 0.072 40 0 "[ . 1 . 2 . 3 . 4]" 5
75 1 23 THR H 1 24 SER QB . . 5.180 4.380 3.261 5.270 0.090 37 0 "[ . 1 . 2 . 3 . 4]" 5
76 1 22 CYS HB2 1 23 THR H . . 4.120 2.881 1.844 3.921 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
77 1 23 THR H 1 23 THR MG . . 3.580 2.488 1.752 3.135 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
78 1 23 THR H 1 24 SER H . . 4.750 2.932 1.791 4.261 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
79 1 17 GLY H 1 20 CYS QB . . 4.500 3.883 2.169 4.602 0.102 12 0 "[ . 1 . 2 . 3 . 4]" 5
80 1 16 GLY QA 1 17 GLY H . . 3.490 2.418 2.058 3.029 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
81 1 14 CYS HA 1 16 GLY H . . 4.120 3.997 3.588 4.636 0.516 39 1 "[ . 1 . 2 . 3 . +4]" 5
82 1 14 CYS HB2 1 16 GLY H . . 4.650 4.246 3.453 4.868 0.218 13 0 "[ . 1 . 2 . 3 . 4]" 5
83 1 14 CYS HB3 1 16 GLY H . . 3.960 2.840 2.190 3.971 0.011 12 0 "[ . 1 . 2 . 3 . 4]" 5
84 1 20 CYS H 1 20 CYS QB . . 2.650 2.181 1.990 2.383 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
85 1 19 GLY H 1 20 CYS H . . 3.820 2.677 1.887 3.068 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
86 1 16 GLY H 1 20 CYS H . . 5.030 5.124 4.439 5.425 0.395 7 0 "[ . 1 . 2 . 3 . 4]" 5
87 1 18 THR MG 1 20 CYS H . . 5.310 5.122 4.383 5.597 0.287 22 0 "[ . 1 . 2 . 3 . 4]" 5
88 1 10 CYS HA 1 11 ALA H . . 2.750 2.324 2.111 2.588 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
89 1 10 CYS QB 1 11 ALA H . . 2.880 2.859 2.486 3.074 0.194 29 0 "[ . 1 . 2 . 3 . 4]" 5
90 1 11 ALA H 1 11 ALA MB . . 2.670 2.209 2.149 2.254 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
91 1 24 SER QB 1 25 ALA H . . 4.530 3.476 2.105 4.114 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
92 1 25 ALA H 1 25 ALA MB . . 3.660 2.483 2.175 3.015 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
93 1 3 GLY QA 1 4 CYS H . . 2.760 2.365 2.137 2.871 0.111 26 0 "[ . 1 . 2 . 3 . 4]" 5
94 1 4 CYS H 1 5 ASP H . . 4.880 4.412 4.149 4.671 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
95 1 4 CYS H 1 4 CYS HB2 . . 2.920 2.774 2.068 3.011 0.091 18 0 "[ . 1 . 2 . 3 . 4]" 5
96 1 4 CYS H 1 4 CYS HB3 . . 3.650 3.197 2.477 3.736 0.086 24 0 "[ . 1 . 2 . 3 . 4]" 5
97 1 23 THR MG 1 24 SER H . . 5.500 4.027 2.036 4.492 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
98 1 12 VAL H 1 12 VAL QG . . 2.760 2.215 1.915 2.466 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
99 1 11 ALA HA 1 12 VAL H . . 2.470 2.236 2.137 2.386 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
100 1 11 ALA H 1 12 VAL H . . 4.240 4.567 4.519 4.679 0.439 5 0 "[ . 1 . 2 . 3 . 4]" 5
101 1 11 ALA MB 1 12 VAL H . . 3.000 2.788 2.434 3.165 0.165 13 0 "[ . 1 . 2 . 3 . 4]" 5
102 1 7 LYS H 1 8 CYS H . . 2.430 2.480 1.906 2.798 0.368 1 0 "[ . 1 . 2 . 3 . 4]" 5
103 1 7 LYS QG 1 8 CYS H . . 4.070 3.550 2.091 4.392 0.322 7 0 "[ . 1 . 2 . 3 . 4]" 5
104 1 7 LYS QD 1 8 CYS H . . 4.990 4.784 4.167 5.075 0.085 13 0 "[ . 1 . 2 . 3 . 4]" 5
105 1 8 CYS H 1 9 GLY H . . 3.070 2.781 2.369 3.138 0.068 38 0 "[ . 1 . 2 . 3 . 4]" 5
106 1 5 ASP H 1 8 CYS H . . 3.640 3.719 3.204 3.951 0.311 5 0 "[ . 1 . 2 . 3 . 4]" 5
107 1 7 LYS QB 1 8 CYS H . . 3.490 3.111 2.457 3.765 0.275 33 0 "[ . 1 . 2 . 3 . 4]" 5
108 1 5 ASP HA 1 8 CYS H . . 5.090 5.002 4.759 5.177 0.087 38 0 "[ . 1 . 2 . 3 . 4]" 5
109 1 5 ASP H 1 5 ASP QB . . 3.410 2.741 2.308 3.234 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
110 1 5 ASP H 1 8 CYS QB . . 3.630 3.126 2.616 3.487 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
111 1 5 ASP QB 1 6 ASP H . . 2.370 2.334 1.828 2.514 0.144 6 0 "[ . 1 . 2 . 3 . 4]" 5
112 1 5 ASP QB 1 7 LYS H . . 3.840 2.433 2.034 2.970 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
113 1 5 ASP QB 1 8 CYS H . . 5.110 3.137 2.379 4.124 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
114 1 6 ASP H 1 6 ASP QB . . 3.000 2.364 1.957 2.813 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
115 1 6 ASP QB 1 7 LYS H . . 4.140 3.408 2.720 3.920 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
116 1 6 ASP QB 1 12 VAL QG . . 3.410 2.339 1.811 3.521 0.111 32 0 "[ . 1 . 2 . 3 . 4]" 5
117 1 7 LYS H 1 8 CYS QB . . 4.900 4.306 3.814 4.479 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
118 1 8 CYS H 1 8 CYS QB . . 2.750 2.283 1.992 2.804 0.054 23 0 "[ . 1 . 2 . 3 . 4]" 5
119 1 8 CYS QB 1 10 CYS H . . 4.490 3.871 2.605 4.951 0.461 31 0 "[ . 1 . 2 . 3 . 4]" 5
120 1 9 GLY H 1 9 GLY QA . . 2.550 2.236 2.165 2.346 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
121 1 12 VAL H 1 13 PRO QD . . 5.170 3.444 1.906 4.793 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
122 1 12 VAL QG 1 13 PRO QD . . 4.270 3.176 2.324 3.848 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
123 1 16 GLY H 1 16 GLY QA . . 2.540 2.377 2.170 2.513 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
124 1 16 GLY H 1 20 CYS QB . . 3.770 3.599 2.991 4.347 0.577 2 1 "[ + . 1 . 2 . 3 . 4]" 5
125 1 16 GLY QA 1 20 CYS QB . . 4.610 4.126 3.317 4.960 0.350 11 0 "[ . 1 . 2 . 3 . 4]" 5
126 1 17 GLY QA 1 20 CYS H . . 4.570 4.039 3.029 4.572 0.002 6 0 "[ . 1 . 2 . 3 . 4]" 5
127 1 17 GLY QA 1 20 CYS QB . . 4.150 3.423 2.158 3.942 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
128 1 20 CYS QB 1 22 CYS H . . 5.340 3.548 2.490 4.383 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
129 1 21 ARG H 1 22 CYS QB . . 5.210 4.855 4.000 5.210 . 3 0 "[ . 1 . 2 . 3 . 4]" 5
130 1 22 CYS H 1 22 CYS QB . . 2.810 2.497 2.178 2.830 0.020 24 0 "[ . 1 . 2 . 3 . 4]" 5
131 1 22 CYS QB 1 23 THR H . . 3.610 2.724 1.816 3.566 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
132 1 22 CYS QB 1 23 THR MG . . 5.340 3.382 2.450 4.877 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
133 1 22 CYS QB 1 24 SER H . . 5.340 4.427 2.294 5.161 . 0 0 "[ . 1 . 2 . 3 . 4]" 5
134 1 26 ARG H 1 26 ARG QB . . 3.530 2.636 2.068 3.380 . 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 15
_Distance_constraint_stats_list.Viol_count 176
_Distance_constraint_stats_list.Viol_total 4388.707
_Distance_constraint_stats_list.Viol_max 3.032
_Distance_constraint_stats_list.Viol_rms 0.5066
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1829
_Distance_constraint_stats_list.Viol_average_violations_only 0.6234
_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 5 ASP 11.729 0.731 2 7 "[ + .- ** . * ** . 3 . 4]"
1 6 ASP 23.167 0.981 4 16 "[** +.-***** * **** ** . 3 . 4]"
1 7 LYS 83.976 3.032 4 20 "[***+**-************* . 3 . 4]"
1 8 CYS 8.117 0.560 18 2 "[ . - 1 . + 2 . 3 . 4]"
1 10 CYS 89.368 3.032 4 20 "[*-*+**************** . 3 . 4]"
1 12 VAL 0.093 0.066 7 0 "[ . 1 . 2 . 3 . 4]"
1 20 CYS 1.433 0.427 33 0 "[ . 1 . 2 . 3 . 4]"
1 21 ARG 1.433 0.427 33 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 6 ASP HB2 1 12 VAL QG . . 4.000 2.946 1.936 4.002 0.002 32 0 "[ . 1 . 2 . 3 . 4]" 6
2 1 6 ASP HB3 1 12 VAL QG . . 4.000 2.783 1.829 4.066 0.066 7 0 "[ . 1 . 2 . 3 . 4]" 6
3 1 20 CYS HA 1 21 ARG QG . . 4.410 3.926 3.187 4.837 0.427 33 0 "[ . 1 . 2 . 3 . 4]" 6
4 1 7 LYS H 1 10 CYS QB . . 5.500 6.609 4.816 8.532 3.032 4 20 "[***+*******-******** . 3 . 4]" 6
5 1 7 LYS H 1 10 CYS H . . 4.530 5.202 4.591 6.281 1.751 4 20 "[***+*******-******** . 3 . 4]" 6
6 1 7 LYS H 1 8 CYS HB3 . . 4.470 4.602 3.900 5.030 0.560 18 2 "[ . - 1 . + 2 . 3 . 4]" 6
7 1 8 CYS HB2 1 10 CYS H . . 5.410 4.998 4.347 5.645 0.235 11 0 "[ . 1 . 2 . 3 . 4]" 6
8 1 6 ASP H 1 10 CYS H . . 5.500 5.740 5.148 6.481 0.981 4 14 "[*- +. ***** * **** * . 3 . 4]" 6
9 1 5 ASP HB3 1 6 ASP H . . 3.110 2.602 1.843 3.763 0.653 20 2 "[ . 1 . +- . 3 . 4]" 6
10 1 5 ASP HB2 1 6 ASP H . . 3.110 3.149 2.034 3.841 0.731 2 5 "[ + .- ** . * 2 . 3 . 4]" 6
11 1 5 ASP H 1 5 ASP HB3 . . 4.060 3.687 3.126 3.881 . 0 0 "[ . 1 . 2 . 3 . 4]" 6
12 1 5 ASP H 1 5 ASP HB2 . . 4.060 2.893 2.338 3.863 . 0 0 "[ . 1 . 2 . 3 . 4]" 6
13 1 5 ASP H 1 8 CYS HB3 . . 3.690 3.408 2.865 3.908 0.218 7 0 "[ . 1 . 2 . 3 . 4]" 6
14 1 8 CYS H 1 8 CYS HB2 . . 3.680 3.072 2.096 3.744 0.064 23 0 "[ . 1 . 2 . 3 . 4]" 6
15 1 8 CYS H 1 8 CYS HB3 . . 2.840 2.430 2.020 2.896 0.056 23 0 "[ . 1 . 2 . 3 . 4]" 6
stop_
save_
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