NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
373436 |
1dsv   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1dsv
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 22
_Distance_constraint_stats_list.Viol_count 51
_Distance_constraint_stats_list.Viol_total 54.485
_Distance_constraint_stats_list.Viol_max 0.094
_Distance_constraint_stats_list.Viol_rms 0.0186
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0062
_Distance_constraint_stats_list.Viol_average_violations_only 0.0534
_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 3 GLY 0.349 0.094 18 0 "[ . 1 . 2]"
1 4 LEU 0.349 0.094 18 0 "[ . 1 . 2]"
1 5 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 LYS 0.131 0.085 9 0 "[ . 1 . 2]"
1 10 LYS 0.131 0.085 9 0 "[ . 1 . 2]"
1 11 GLY 0.005 0.005 20 0 "[ . 1 . 2]"
1 12 TYR 0.005 0.005 20 0 "[ . 1 . 2]"
1 13 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 ASP 1.145 0.062 10 0 "[ . 1 . 2]"
1 24 LYS 1.145 0.062 10 0 "[ . 1 . 2]"
1 25 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 GLY 1.094 0.081 3 0 "[ . 1 . 2]"
1 27 ASN 1.094 0.081 3 0 "[ . 1 . 2]"
1 28 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 LEU 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 3 GLY HA2 1 4 LEU H . . 2.700 2.575 2.200 2.794 0.094 18 0 "[ . 1 . 2]" 1
2 1 4 LEU HA 1 5 CYS H . . 2.700 2.205 2.181 2.280 . 0 0 "[ . 1 . 2]" 1
3 1 6 PRO HA 1 7 ARG H . . 3.300 3.235 3.215 3.284 . 0 0 "[ . 1 . 2]" 1
4 1 7 ARG H 1 8 CYS H . . 2.700 2.616 2.544 2.678 . 0 0 "[ . 1 . 2]" 1
5 1 8 CYS H 1 9 LYS H . . 2.700 2.262 2.150 2.358 . 0 0 "[ . 1 . 2]" 1
6 1 9 LYS H 1 10 LYS H . . 2.700 2.659 2.567 2.785 0.085 9 0 "[ . 1 . 2]" 1
7 1 10 LYS H 1 11 GLY H . . 2.700 2.048 1.896 2.402 . 0 0 "[ . 1 . 2]" 1
8 1 11 GLY HA2 1 12 TYR H . . 2.700 2.472 2.291 2.705 0.005 20 0 "[ . 1 . 2]" 1
9 1 12 TYR HA 1 13 HIS H . . 2.700 2.191 2.187 2.204 . 0 0 "[ . 1 . 2]" 1
10 1 13 HIS HA 1 14 TRP H . . 2.700 2.501 2.408 2.603 . 0 0 "[ . 1 . 2]" 1
11 1 14 TRP HA 1 15 LYS H . . 2.700 2.342 2.307 2.367 . 0 0 "[ . 1 . 2]" 1
12 1 15 LYS H 1 16 SER H . . 3.300 2.872 2.777 2.929 . 0 0 "[ . 1 . 2]" 1
13 1 16 SER H 1 17 GLU H . . 3.300 2.584 2.538 2.679 . 0 0 "[ . 1 . 2]" 1
14 1 17 GLU H 1 18 CYS H . . 2.700 2.332 2.215 2.412 . 0 0 "[ . 1 . 2]" 1
15 1 18 CYS HA 1 19 LYS H . . 2.700 2.221 2.219 2.225 . 0 0 "[ . 1 . 2]" 1
16 1 19 LYS H 1 20 SER H . . 2.700 2.276 2.161 2.413 . 0 0 "[ . 1 . 2]" 1
17 1 22 PHE HA 1 23 ASP H . . 2.700 2.408 2.234 2.510 . 0 0 "[ . 1 . 2]" 1
18 1 23 ASP HA 1 24 LYS H . . 2.700 2.757 2.745 2.762 0.062 10 0 "[ . 1 . 2]" 1
19 1 24 LYS HA 1 25 ASP H . . 2.700 2.338 2.328 2.364 . 0 0 "[ . 1 . 2]" 1
20 1 25 ASP H 1 26 GLY H . . 2.700 2.656 2.653 2.657 . 0 0 "[ . 1 . 2]" 1
21 1 26 GLY H 1 27 ASN H . . 2.700 2.755 2.702 2.781 0.081 3 0 "[ . 1 . 2]" 1
22 1 28 PRO HA 1 29 LEU H . . 2.700 2.186 2.168 2.206 . 0 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 122
_Distance_constraint_stats_list.Viol_count 220
_Distance_constraint_stats_list.Viol_total 149.297
_Distance_constraint_stats_list.Viol_max 0.136
_Distance_constraint_stats_list.Viol_rms 0.0149
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0031
_Distance_constraint_stats_list.Viol_average_violations_only 0.0339
_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 LEU 0.275 0.061 9 0 "[ . 1 . 2]"
1 5 CYS 1.009 0.092 14 0 "[ . 1 . 2]"
1 6 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 ARG 0.442 0.041 17 0 "[ . 1 . 2]"
1 8 CYS 0.640 0.041 17 0 "[ . 1 . 2]"
1 9 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 LYS 0.005 0.004 16 0 "[ . 1 . 2]"
1 11 GLY 0.018 0.006 20 0 "[ . 1 . 2]"
1 12 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 HIS 0.924 0.099 15 0 "[ . 1 . 2]"
1 14 TRP 0.193 0.023 18 0 "[ . 1 . 2]"
1 15 LYS 0.577 0.040 17 0 "[ . 1 . 2]"
1 16 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 GLU 0.001 0.001 15 0 "[ . 1 . 2]"
1 18 CYS 1.892 0.116 20 0 "[ . 1 . 2]"
1 19 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 SER 1.383 0.116 20 0 "[ . 1 . 2]"
1 22 PHE 0.814 0.089 5 0 "[ . 1 . 2]"
1 23 ASP 0.133 0.023 20 0 "[ . 1 . 2]"
1 24 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 ASP 2.559 0.136 3 0 "[ . 1 . 2]"
1 26 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 PRO 0.807 0.089 5 0 "[ . 1 . 2]"
1 29 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 PRO 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 4 LEU HA 1 4 LEU MD1 . . 3.800 1.902 1.870 1.970 . 0 0 "[ . 1 . 2]" 2
2 1 4 LEU HA 1 4 LEU HG . . 3.300 3.255 3.026 3.361 0.061 9 0 "[ . 1 . 2]" 2
3 1 4 LEU MD1 1 5 CYS H . . 3.300 2.403 2.135 2.501 . 0 0 "[ . 1 . 2]" 2
4 1 4 LEU MD1 1 11 GLY H . . 3.200 2.524 2.354 2.629 . 0 0 "[ . 1 . 2]" 2
5 1 4 LEU HA 1 12 TYR HA . . 2.700 1.972 1.945 1.987 . 0 0 "[ . 1 . 2]" 2
6 1 4 LEU MD1 1 12 TYR QE . . 3.900 2.981 2.434 3.135 . 0 0 "[ . 1 . 2]" 2
7 1 4 LEU H 1 12 TYR QD . . 5.500 2.630 2.183 3.206 . 0 0 "[ . 1 . 2]" 2
8 1 4 LEU H 1 12 TYR QE . . 5.500 2.973 2.693 3.458 . 0 0 "[ . 1 . 2]" 2
9 1 4 LEU HB2 1 12 TYR QD . . 3.800 3.283 2.987 3.787 . 0 0 "[ . 1 . 2]" 2
10 1 5 CYS H 1 5 CYS HB2 . . 2.700 2.489 2.397 2.792 0.092 14 0 "[ . 1 . 2]" 2
11 1 5 CYS H 1 5 CYS HB3 . . 2.700 2.577 2.484 2.629 . 0 0 "[ . 1 . 2]" 2
12 1 5 CYS HA 1 6 PRO HD2 . . 2.700 2.228 2.215 2.263 . 0 0 "[ . 1 . 2]" 2
13 1 5 CYS HA 1 6 PRO HD3 . . 2.700 2.109 2.032 2.162 . 0 0 "[ . 1 . 2]" 2
14 1 5 CYS HA 1 7 ARG H . . 5.000 3.297 3.248 3.384 . 0 0 "[ . 1 . 2]" 2
15 1 5 CYS HB3 1 7 ARG H . . 5.000 3.796 3.544 3.904 . 0 0 "[ . 1 . 2]" 2
16 1 5 CYS HA 1 8 CYS H . . 5.000 4.814 4.719 4.871 . 0 0 "[ . 1 . 2]" 2
17 1 5 CYS HB3 1 8 CYS H . . 5.000 3.415 3.152 3.581 . 0 0 "[ . 1 . 2]" 2
18 1 5 CYS H 1 9 LYS HA . . 5.000 4.273 3.360 4.651 . 0 0 "[ . 1 . 2]" 2
19 1 5 CYS HB3 1 10 LYS H . . 5.000 3.177 2.871 3.344 . 0 0 "[ . 1 . 2]" 2
20 1 5 CYS H 1 11 GLY H . . 5.000 3.809 3.468 4.018 . 0 0 "[ . 1 . 2]" 2
21 1 5 CYS HB2 1 11 GLY H . . 5.000 4.574 4.161 4.995 . 0 0 "[ . 1 . 2]" 2
22 1 5 CYS HB3 1 11 GLY H . . 5.000 3.357 3.074 3.861 . 0 0 "[ . 1 . 2]" 2
23 1 5 CYS H 1 12 TYR HA . . 3.300 2.193 1.923 2.932 . 0 0 "[ . 1 . 2]" 2
24 1 5 CYS HB2 1 13 HIS H . . 3.300 2.738 2.549 2.919 . 0 0 "[ . 1 . 2]" 2
25 1 5 CYS H 1 13 HIS H . . 3.300 2.627 2.272 3.319 0.019 16 0 "[ . 1 . 2]" 2
26 1 5 CYS HB3 1 13 HIS HD2 . . 5.000 4.106 4.025 4.172 . 0 0 "[ . 1 . 2]" 2
27 1 5 CYS HB2 1 13 HIS HD2 . . 2.700 2.716 2.701 2.772 0.072 15 0 "[ . 1 . 2]" 2
28 1 5 CYS HB2 1 13 HIS HE1 . . 5.000 4.011 3.572 4.392 . 0 0 "[ . 1 . 2]" 2
29 1 5 CYS HA 1 13 HIS HD2 . . 5.000 4.313 4.037 4.496 . 0 0 "[ . 1 . 2]" 2
30 1 5 CYS HA 1 14 TRP HA . . 5.000 4.639 4.285 4.786 . 0 0 "[ . 1 . 2]" 2
31 1 5 CYS HA 1 15 LYS H . . 5.000 5.011 4.742 5.040 0.040 17 0 "[ . 1 . 2]" 2
32 1 6 PRO QB 1 7 ARG H . . 5.500 3.799 3.730 3.824 . 0 0 "[ . 1 . 2]" 2
33 1 6 PRO HA 1 9 LYS H . . 5.000 4.143 3.886 4.324 . 0 0 "[ . 1 . 2]" 2
34 1 6 PRO QD 1 7 ARG H . . 3.800 2.680 2.565 2.726 . 0 0 "[ . 1 . 2]" 2
35 1 7 ARG H 1 7 ARG HB2 . . 2.700 2.198 2.105 2.614 . 0 0 "[ . 1 . 2]" 2
36 1 7 ARG H 1 9 LYS H . . 5.000 3.247 3.014 3.406 . 0 0 "[ . 1 . 2]" 2
37 1 7 ARG HB2 1 8 CYS H . . 2.700 2.622 1.996 2.741 0.041 17 0 "[ . 1 . 2]" 2
38 1 8 CYS H 1 8 CYS HB3 . . 2.700 2.698 2.664 2.728 0.028 14 0 "[ . 1 . 2]" 2
39 1 8 CYS HA 1 8 CYS HB2 . . 2.700 2.435 2.379 2.466 . 0 0 "[ . 1 . 2]" 2
40 1 8 CYS HA 1 8 CYS HB3 . . 2.700 2.459 2.427 2.520 . 0 0 "[ . 1 . 2]" 2
41 1 8 CYS H 1 10 LYS H . . 5.000 4.269 4.144 4.333 . 0 0 "[ . 1 . 2]" 2
42 1 8 CYS HB2 1 20 SER HB3 . . 5.000 3.417 3.114 3.863 . 0 0 "[ . 1 . 2]" 2
43 1 8 CYS HB2 1 20 SER HB2 . . 5.000 3.619 3.301 3.904 . 0 0 "[ . 1 . 2]" 2
44 1 8 CYS HA 1 23 ASP HB2 . . 3.300 2.112 1.993 2.565 . 0 0 "[ . 1 . 2]" 2
45 1 8 CYS HA 1 23 ASP HB3 . . 3.300 2.993 2.454 3.308 0.008 7 0 "[ . 1 . 2]" 2
46 1 8 CYS HB3 1 23 ASP HA . . 3.300 2.852 2.533 3.323 0.023 20 0 "[ . 1 . 2]" 2
47 1 8 CYS HB2 1 23 ASP HA . . 3.300 2.592 1.992 3.112 . 0 0 "[ . 1 . 2]" 2
48 1 8 CYS HA 1 23 ASP HA . . 2.700 1.967 1.948 1.988 . 0 0 "[ . 1 . 2]" 2
49 1 8 CYS HB2 1 29 LEU MD2 . . 3.800 3.083 2.803 3.240 . 0 0 "[ . 1 . 2]" 2
50 1 9 LYS H 1 11 GLY H . . 5.000 4.006 3.902 4.235 . 0 0 "[ . 1 . 2]" 2
51 1 10 LYS H 1 13 HIS HE1 . . 5.000 4.312 3.938 4.675 . 0 0 "[ . 1 . 2]" 2
52 1 11 GLY HA3 1 12 TYR H . . 3.300 2.790 2.539 3.031 . 0 0 "[ . 1 . 2]" 2
53 1 11 GLY H 1 13 HIS HE1 . . 5.000 4.391 3.807 5.006 0.006 20 0 "[ . 1 . 2]" 2
54 1 12 TYR H 1 12 TYR HB2 . . 3.300 2.175 2.095 2.247 . 0 0 "[ . 1 . 2]" 2
55 1 12 TYR HB3 1 12 TYR QD . . 3.300 2.381 2.311 2.429 . 0 0 "[ . 1 . 2]" 2
56 1 12 TYR HB2 1 13 HIS H . . 5.000 4.468 4.384 4.567 . 0 0 "[ . 1 . 2]" 2
57 1 12 TYR HB3 1 13 HIS H . . 5.000 3.657 3.503 3.866 . 0 0 "[ . 1 . 2]" 2
58 1 10 LYS HB2 1 13 HIS HE1 . . 5.000 4.731 4.390 5.004 0.004 16 0 "[ . 1 . 2]" 2
59 1 13 HIS HA 1 13 HIS HD2 . . 5.000 4.382 4.252 4.510 . 0 0 "[ . 1 . 2]" 2
60 1 13 HIS H 1 13 HIS HD2 . . 5.000 3.981 3.700 4.178 . 0 0 "[ . 1 . 2]" 2
61 1 13 HIS QB 1 14 TRP H . . 3.200 2.403 2.204 2.602 . 0 0 "[ . 1 . 2]" 2
62 1 13 HIS HD2 1 14 TRP H . . 5.000 3.854 3.708 3.986 . 0 0 "[ . 1 . 2]" 2
63 1 13 HIS HD2 1 17 GLU H . . 5.000 4.381 4.270 4.546 . 0 0 "[ . 1 . 2]" 2
64 1 13 HIS QB 1 17 GLU H . . 5.500 4.560 4.536 4.597 . 0 0 "[ . 1 . 2]" 2
65 1 13 HIS HD2 1 18 CYS HA . . 3.300 2.457 2.313 2.587 . 0 0 "[ . 1 . 2]" 2
66 1 13 HIS HD2 1 18 CYS HB2 . . 2.700 2.593 1.998 2.714 0.014 13 0 "[ . 1 . 2]" 2
67 1 13 HIS HD2 1 18 CYS H . . 3.300 3.323 3.301 3.399 0.099 15 0 "[ . 1 . 2]" 2
68 1 14 TRP H 1 14 TRP HB2 . . 3.300 2.264 2.204 2.322 . 0 0 "[ . 1 . 2]" 2
69 1 14 TRP H 1 14 TRP HD1 . . 2.700 2.687 2.592 2.720 0.020 18 0 "[ . 1 . 2]" 2
70 1 14 TRP HE3 1 15 LYS H . . 3.300 3.284 3.184 3.323 0.023 18 0 "[ . 1 . 2]" 2
71 1 14 TRP HB3 1 15 LYS H . . 3.300 2.879 2.789 2.979 . 0 0 "[ . 1 . 2]" 2
72 1 14 TRP HB3 1 16 SER H . . 3.300 2.913 2.682 3.031 . 0 0 "[ . 1 . 2]" 2
73 1 14 TRP H 1 17 GLU QB . . 4.100 2.079 1.925 3.571 . 0 0 "[ . 1 . 2]" 2
74 1 14 TRP H 1 17 GLU QG . . 4.100 3.156 2.060 3.467 . 0 0 "[ . 1 . 2]" 2
75 1 14 TRP HB3 1 17 GLU H . . 3.300 2.975 2.771 3.301 0.001 15 0 "[ . 1 . 2]" 2
76 1 15 LYS H 1 15 LYS QB . . 3.900 2.382 2.110 2.531 . 0 0 "[ . 1 . 2]" 2
77 1 15 LYS HA 1 18 CYS H . . 5.000 3.260 2.881 3.478 . 0 0 "[ . 1 . 2]" 2
78 1 16 SER H 1 16 SER HB3 . . 2.700 2.486 2.229 2.698 . 0 0 "[ . 1 . 2]" 2
79 1 16 SER HB2 1 17 GLU H . . 5.000 4.119 3.951 4.285 . 0 0 "[ . 1 . 2]" 2
80 1 16 SER H 1 17 GLU QB . . 5.500 4.526 4.469 4.686 . 0 0 "[ . 1 . 2]" 2
81 1 16 SER H 1 17 GLU QG . . 5.500 4.401 4.137 4.670 . 0 0 "[ . 1 . 2]" 2
82 1 16 SER HA 1 18 CYS H . . 5.000 3.743 3.577 3.963 . 0 0 "[ . 1 . 2]" 2
83 1 16 SER H 1 18 CYS H . . 5.000 3.878 3.695 3.965 . 0 0 "[ . 1 . 2]" 2
84 1 17 GLU H 1 17 GLU QG . . 4.100 2.741 2.521 2.948 . 0 0 "[ . 1 . 2]" 2
85 1 18 CYS H 1 18 CYS HB2 . . 2.700 2.479 2.392 2.662 . 0 0 "[ . 1 . 2]" 2
86 1 18 CYS H 1 18 CYS HB3 . . 2.700 2.519 2.348 2.613 . 0 0 "[ . 1 . 2]" 2
87 1 18 CYS HA 1 18 CYS HB2 . . 2.700 2.445 2.377 2.483 . 0 0 "[ . 1 . 2]" 2
88 1 18 CYS HB2 1 19 LYS H . . 5.000 4.400 4.334 4.434 . 0 0 "[ . 1 . 2]" 2
89 1 18 CYS HB3 1 19 LYS H . . 5.000 4.395 4.334 4.489 . 0 0 "[ . 1 . 2]" 2
90 1 18 CYS HA 1 20 SER H . . 3.300 3.369 3.330 3.416 0.116 20 0 "[ . 1 . 2]" 2
91 1 20 SER H 1 20 SER HB2 . . 2.700 2.123 2.019 2.396 . 0 0 "[ . 1 . 2]" 2
92 1 20 SER HB3 1 22 PHE H . . 3.300 2.924 2.571 3.305 0.005 15 0 "[ . 1 . 2]" 2
93 1 20 SER H 1 29 LEU MD2 . . 5.500 3.735 2.852 4.211 . 0 0 "[ . 1 . 2]" 2
94 1 20 SER HB2 1 29 LEU MD2 . . 5.500 2.528 1.923 3.404 . 0 0 "[ . 1 . 2]" 2
95 1 22 PHE H 1 22 PHE HB2 . . 2.700 2.395 2.235 2.584 . 0 0 "[ . 1 . 2]" 2
96 1 22 PHE HB3 1 23 ASP H . . 5.000 2.758 2.451 3.377 . 0 0 "[ . 1 . 2]" 2
97 1 22 PHE HA 1 27 ASN H . . 5.000 4.632 4.403 4.751 . 0 0 "[ . 1 . 2]" 2
98 1 22 PHE HA 1 28 PRO HA . . 2.700 2.740 2.704 2.789 0.089 5 0 "[ . 1 . 2]" 2
99 1 22 PHE QD 1 28 PRO HA . . 5.000 3.142 2.063 3.986 . 0 0 "[ . 1 . 2]" 2
100 1 22 PHE H 1 29 LEU MD2 . . 3.800 2.827 2.447 3.033 . 0 0 "[ . 1 . 2]" 2
101 1 22 PHE HA 1 29 LEU H . . 3.300 2.314 1.981 2.963 . 0 0 "[ . 1 . 2]" 2
102 1 23 ASP H 1 23 ASP HB3 . . 3.300 3.129 2.812 3.316 0.016 1 0 "[ . 1 . 2]" 2
103 1 23 ASP HB2 1 24 LYS H . . 2.700 2.101 1.964 2.277 . 0 0 "[ . 1 . 2]" 2
104 1 23 ASP H 1 26 GLY HA2 . . 5.000 3.520 3.415 3.885 . 0 0 "[ . 1 . 2]" 2
105 1 23 ASP H 1 26 GLY H . . 5.000 4.294 4.215 4.514 . 0 0 "[ . 1 . 2]" 2
106 1 23 ASP HA 1 27 ASN H . . 5.000 4.616 4.554 4.709 . 0 0 "[ . 1 . 2]" 2
107 1 23 ASP H 1 27 ASN H . . 3.300 2.631 2.544 2.826 . 0 0 "[ . 1 . 2]" 2
108 1 23 ASP H 1 28 PRO HA . . 5.000 4.201 4.102 4.265 . 0 0 "[ . 1 . 2]" 2
109 1 23 ASP H 1 29 LEU MD2 . . 3.800 2.814 2.423 3.003 . 0 0 "[ . 1 . 2]" 2
110 1 23 ASP H 1 29 LEU H . . 5.000 3.868 3.628 4.884 . 0 0 "[ . 1 . 2]" 2
111 1 24 LYS HA 1 26 GLY H . . 5.000 3.009 2.966 3.028 . 0 0 "[ . 1 . 2]" 2
112 1 25 ASP H 1 25 ASP HB3 . . 3.300 3.428 3.420 3.436 0.136 3 0 "[ . 1 . 2]" 2
113 1 25 ASP H 1 26 GLY HA2 . . 5.000 4.885 4.874 4.889 . 0 0 "[ . 1 . 2]" 2
114 1 25 ASP HB3 1 26 GLY H . . 5.000 3.842 3.798 3.856 . 0 0 "[ . 1 . 2]" 2
115 1 25 ASP H 1 27 ASN H . . 5.000 4.685 4.620 4.731 . 0 0 "[ . 1 . 2]" 2
116 1 27 ASN H 1 27 ASN HB2 . . 2.700 2.188 2.168 2.198 . 0 0 "[ . 1 . 2]" 2
117 1 27 ASN HA 1 28 PRO HD2 . . 2.700 2.618 2.493 2.694 . 0 0 "[ . 1 . 2]" 2
118 1 27 ASN HA 1 28 PRO HD3 . . 2.700 1.997 1.970 2.021 . 0 0 "[ . 1 . 2]" 2
119 1 29 LEU H 1 29 LEU HB2 . . 2.700 2.127 2.012 2.384 . 0 0 "[ . 1 . 2]" 2
120 1 29 LEU HA 1 29 LEU MD1 . . 3.200 1.892 1.812 1.945 . 0 0 "[ . 1 . 2]" 2
121 1 29 LEU HA 1 30 PRO HD2 . . 3.300 2.383 2.176 2.801 . 0 0 "[ . 1 . 2]" 2
122 1 29 LEU HA 1 30 PRO HD3 . . 3.300 2.104 1.972 2.153 . 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 33
_Distance_constraint_stats_list.Viol_count 335
_Distance_constraint_stats_list.Viol_total 267.408
_Distance_constraint_stats_list.Viol_max 0.131
_Distance_constraint_stats_list.Viol_rms 0.0286
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0203
_Distance_constraint_stats_list.Viol_average_violations_only 0.0399
_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 0.598 0.077 18 0 "[ . 1 . 2]"
1 5 CYS 2.202 0.097 18 0 "[ . 1 . 2]"
1 7 ARG 1.909 0.097 18 0 "[ . 1 . 2]"
1 8 CYS 0.092 0.026 14 0 "[ . 1 . 2]"
1 9 LYS 0.735 0.059 20 0 "[ . 1 . 2]"
1 10 LYS 0.023 0.021 18 0 "[ . 1 . 2]"
1 11 GLY 0.384 0.044 16 0 "[ . 1 . 2]"
1 13 HIS 0.598 0.077 18 0 "[ . 1 . 2]"
1 14 TRP 0.895 0.085 14 0 "[ . 1 . 2]"
1 15 LYS 0.463 0.083 15 0 "[ . 1 . 2]"
1 17 GLU 0.895 0.085 14 0 "[ . 1 . 2]"
1 18 CYS 1.686 0.089 20 0 "[ . 1 . 2]"
1 20 SER 1.223 0.089 20 0 "[ . 1 . 2]"
1 21 LYS 0.123 0.023 9 0 "[ . 1 . 2]"
1 22 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 ASP 5.982 0.131 5 0 "[ . 1 . 2]"
1 24 LYS 1.862 0.066 17 0 "[ . 1 . 2]"
1 25 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 GLY 3.318 0.131 5 0 "[ . 1 . 2]"
1 27 ASN 3.629 0.099 11 0 "[ . 1 . 2]"
1 29 LEU 0.123 0.023 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 5 CYS N 1 11 GLY O . 2.700 3.000 2.875 2.781 3.009 0.009 16 0 "[ . 1 . 2]" 3
2 1 5 CYS H 1 11 GLY O . . 2.000 2.014 1.907 2.044 0.044 16 0 "[ . 1 . 2]" 3
3 1 5 CYS SG 1 7 ARG N . 3.250 3.550 3.497 3.441 3.540 . 0 0 "[ . 1 . 2]" 3
4 1 5 CYS SG 1 7 ARG H . 2.250 2.550 2.598 2.517 2.647 0.097 18 0 "[ . 1 . 2]" 3
5 1 5 CYS SG 1 8 CYS N . 3.250 3.550 3.514 3.498 3.549 . 0 0 "[ . 1 . 2]" 3
6 1 5 CYS SG 1 8 CYS H . 2.250 2.550 2.536 2.514 2.576 0.026 14 0 "[ . 1 . 2]" 3
7 1 5 CYS O 1 9 LYS N . 2.700 3.000 2.687 2.650 2.725 0.050 20 0 "[ . 1 . 2]" 3
8 1 5 CYS O 1 9 LYS H . . 2.000 2.017 1.936 2.059 0.059 20 0 "[ . 1 . 2]" 3
9 1 8 CYS SG 1 10 LYS N . 3.250 3.550 3.409 3.229 3.528 0.021 18 0 "[ . 1 . 2]" 3
10 1 8 CYS SG 1 10 LYS H . 2.250 2.550 2.545 2.534 2.551 0.001 18 0 "[ . 1 . 2]" 3
11 1 3 GLY O 1 13 HIS N . . 3.000 2.696 2.499 2.915 . 0 0 "[ . 1 . 2]" 3
12 1 3 GLY O 1 13 HIS H . . 2.000 2.030 1.998 2.077 0.077 18 0 "[ . 1 . 2]" 3
13 1 14 TRP O 1 17 GLU N . 2.700 3.000 2.659 2.615 2.683 0.085 14 0 "[ . 1 . 2]" 3
14 1 14 TRP O 1 17 GLU H . . 2.000 1.986 1.900 2.014 0.014 13 0 "[ . 1 . 2]" 3
15 1 15 LYS O 1 18 CYS N . 2.700 3.000 2.912 2.817 2.967 . 0 0 "[ . 1 . 2]" 3
16 1 15 LYS O 1 18 CYS H . . 2.000 2.023 2.006 2.083 0.083 15 0 "[ . 1 . 2]" 3
17 1 18 CYS SG 1 20 SER N . 3.250 3.550 3.537 3.497 3.575 0.025 20 0 "[ . 1 . 2]" 3
18 1 18 CYS SG 1 20 SER H . 2.250 2.550 2.607 2.577 2.639 0.089 20 0 "[ . 1 . 2]" 3
19 1 23 ASP N 1 27 ASN O . 2.700 3.000 2.648 2.628 2.688 0.072 13 0 "[ . 1 . 2]" 3
20 1 23 ASP H 1 27 ASN O . . 2.000 1.801 1.766 1.850 0.034 5 0 "[ . 1 . 2]" 3
21 1 7 ARG O 1 24 LYS N . 2.700 3.000 3.006 2.983 3.033 0.033 15 0 "[ . 1 . 2]" 3
22 1 7 ARG O 1 24 LYS H . . 2.000 2.035 2.014 2.050 0.050 15 0 "[ . 1 . 2]" 3
23 1 23 ASP O 1 27 ASN N . 2.700 3.000 2.865 2.848 2.875 . 0 0 "[ . 1 . 2]" 3
24 1 23 ASP O 1 27 ASN H . . 2.000 2.074 2.062 2.099 0.099 11 0 "[ . 1 . 2]" 3
25 1 21 LYS O 1 29 LEU N . 2.700 3.000 2.771 2.677 2.967 0.023 9 0 "[ . 1 . 2]" 3
26 1 21 LYS O 1 29 LEU H . . 2.000 1.946 1.797 2.015 0.015 13 0 "[ . 1 . 2]" 3
27 1 23 ASP O 1 26 GLY H . . 2.000 2.078 2.051 2.131 0.131 5 0 "[ . 1 . 2]" 3
28 1 23 ASP O 1 26 GLY N . 2.700 3.000 2.612 2.586 2.672 0.114 20 0 "[ . 1 . 2]" 3
29 1 24 LYS O 1 27 ASN HD21 . . 2.000 2.048 2.019 2.066 0.066 17 0 "[ . 1 . 2]" 3
30 1 24 LYS O 1 27 ASN ND2 . 2.700 3.000 2.919 2.909 2.939 . 0 0 "[ . 1 . 2]" 3
31 1 25 ASP QB 1 27 ASN HD21 . . 3.500 1.932 1.924 1.936 . 0 0 "[ . 1 . 2]" 3
32 1 22 PHE QD 1 23 ASP H . . 7.300 3.576 3.084 4.174 . 0 0 "[ . 1 . 2]" 3
33 1 22 PHE QD 1 29 LEU H . . 7.300 4.115 3.053 4.810 . 0 0 "[ . 1 . 2]" 3
stop_
save_
Contact the webmaster for help, if required. Thursday, May 9, 2024 9:49:32 PM GMT (wattos1)