NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
482857 |
1t1q   |
6205 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1t1q
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 28
_Distance_constraint_stats_list.Viol_count 33
_Distance_constraint_stats_list.Viol_total 5709.127
_Distance_constraint_stats_list.Viol_max 15.457
_Distance_constraint_stats_list.Viol_rms 3.3149
_Distance_constraint_stats_list.Viol_average_all_restraints 0.9062
_Distance_constraint_stats_list.Viol_average_violations_only 11.5336
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 GLY 218.630 15.457 1 15 [+***-**********]
1 2 ILE 161.850 11.886 5 15 [***-+**********]
1 3 VAL 0.000 0.000 . 0 "[ . 1 .]"
1 4 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 5 GLN 0.000 0.000 . 0 "[ . 1 .]"
1 6 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 7 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 8 THR 0.000 0.000 . 0 "[ . 1 .]"
2 1 PHE 0.000 0.000 . 0 "[ . 1 .]"
2 2 VAL 0.000 0.000 . 0 "[ . 1 .]"
2 3 ASN 0.000 0.000 . 0 "[ . 1 .]"
2 4 GLN 0.000 0.000 . 0 "[ . 1 .]"
2 5 HIS 0.129 0.081 14 0 "[ . 1 .]"
2 6 LEU 0.000 0.000 . 0 "[ . 1 .]"
2 7 CYS 0.129 0.081 14 0 "[ . 1 .]"
2 8 GLY 0.000 0.000 . 0 "[ . 1 .]"
2 9 SER 0.000 0.000 . 0 "[ . 1 .]"
2 10 ASP 0.000 0.000 . 0 "[ . 1 .]"
2 11 LEU 0.000 0.000 . 0 "[ . 1 .]"
2 12 ABA 0.000 0.000 . 0 "[ . 1 .]"
2 13 GLU 0.000 0.000 . 0 "[ . 1 .]"
2 14 ALA 0.000 0.000 . 0 "[ . 1 .]"
2 15 LEU 0.000 0.000 . 0 "[ . 1 .]"
2 16 TYR 0.000 0.000 . 0 "[ . 1 .]"
2 17 LEU 0.000 0.000 . 0 "[ . 1 .]"
2 18 VAL 0.000 0.000 . 0 "[ . 1 .]"
2 19 CYS 0.000 0.000 . 0 "[ . 1 .]"
2 20 GLY 0.000 0.000 . 0 "[ . 1 .]"
2 21 GLU 218.630 15.457 1 15 [+***-**********]
2 22 ARG 161.850 11.886 5 15 [***-+**********]
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 2 1 PHE CA 2 3 ASN CA . 4.700 7.200 6.016 5.428 6.585 . 0 0 "[ . 1 .]" 1
2 2 2 VAL CA 2 4 GLN CA . 4.700 7.200 5.643 5.136 6.203 . 0 0 "[ . 1 .]" 1
3 2 3 ASN CA 2 5 HIS CA . 4.700 7.200 6.763 6.371 6.968 . 0 0 "[ . 1 .]" 1
4 2 4 GLN CA 2 6 LEU CA . 4.700 7.200 6.628 6.436 6.779 . 0 0 "[ . 1 .]" 1
5 2 5 HIS CA 2 7 CYS CA . 4.700 7.200 7.107 6.885 7.281 0.081 14 0 "[ . 1 .]" 1
6 2 6 LEU CA 2 8 GLY CA . 4.700 7.200 6.909 6.678 7.172 . 0 0 "[ . 1 .]" 1
7 2 7 CYS CA 2 9 SER CA . 4.700 7.200 6.396 6.201 6.621 . 0 0 "[ . 1 .]" 1
8 2 8 GLY CA 2 10 ASP CA . 4.700 7.200 5.056 4.818 5.291 . 0 0 "[ . 1 .]" 1
9 2 9 SER CA 2 11 LEU CA . 4.700 7.200 5.076 4.948 5.169 . 0 0 "[ . 1 .]" 1
10 2 10 ASP CA 2 12 ABA CA . 4.700 7.200 5.415 5.270 5.554 . 0 0 "[ . 1 .]" 1
11 2 11 LEU CA 2 13 GLU CA . 4.700 7.200 5.144 5.051 5.224 . 0 0 "[ . 1 .]" 1
12 2 12 ABA CA 2 14 ALA CA . 4.700 7.200 5.973 5.855 6.119 . 0 0 "[ . 1 .]" 1
13 2 13 GLU CA 2 15 LEU CA . 4.700 7.200 5.087 5.007 5.131 . 0 0 "[ . 1 .]" 1
14 2 14 ALA CA 2 16 TYR CA . 4.700 7.200 5.328 5.220 5.606 . 0 0 "[ . 1 .]" 1
15 2 15 LEU CA 2 17 LEU CA . 4.700 7.200 5.504 5.443 5.550 . 0 0 "[ . 1 .]" 1
16 2 16 TYR CA 2 18 VAL CA . 4.700 7.200 5.663 5.500 5.952 . 0 0 "[ . 1 .]" 1
17 2 17 LEU CA 2 19 CYS CA . 4.700 7.200 5.827 5.262 6.158 . 0 0 "[ . 1 .]" 1
18 2 18 VAL CA 2 20 GLY CA . 4.700 7.200 6.381 5.726 6.591 . 0 0 "[ . 1 .]" 1
19 2 19 CYS CA 2 21 GLU CA . 4.700 7.200 5.910 5.376 7.195 . 0 0 "[ . 1 .]" 1
20 2 20 GLY CA 2 22 ARG CA . 4.700 7.200 5.377 5.045 5.671 . 0 0 "[ . 1 .]" 1
21 1 1 GLY CA 2 21 GLU CA . 4.700 7.200 21.775 19.724 22.657 15.457 1 15 [+***-**********] 1
22 1 2 ILE CA 2 22 ARG CA . 4.700 7.200 17.990 17.363 19.086 11.886 5 15 [***-+**********] 1
23 1 1 GLY CA 1 3 VAL CA . 4.700 7.200 5.549 5.042 5.826 . 0 0 "[ . 1 .]" 1
24 1 2 ILE CA 1 4 GLU CA . 4.700 7.200 5.220 5.053 5.618 . 0 0 "[ . 1 .]" 1
25 1 3 VAL CA 1 5 GLN CA . 4.700 7.200 5.716 5.483 5.861 . 0 0 "[ . 1 .]" 1
26 1 4 GLU CA 1 6 CYS CA . 4.700 7.200 6.149 5.527 6.653 . 0 0 "[ . 1 .]" 1
27 1 5 GLN CA 1 7 CYS CA . 4.700 7.200 5.468 5.020 6.062 . 0 0 "[ . 1 .]" 1
28 1 6 CYS CA 1 8 THR CA . 4.700 7.200 5.745 5.389 6.161 . 0 0 "[ . 1 .]" 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 171
_Distance_constraint_stats_list.Viol_count 301
_Distance_constraint_stats_list.Viol_total 2996.502
_Distance_constraint_stats_list.Viol_max 5.186
_Distance_constraint_stats_list.Viol_rms 0.4629
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0779
_Distance_constraint_stats_list.Viol_average_violations_only 0.6637
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 GLY 0.000 0.000 . 0 "[ . 1 .]"
1 2 ILE 53.965 3.197 4 15 [***+*****-*****]
1 3 VAL 11.875 0.875 13 15 [***********-+**]
1 4 GLU 130.354 5.186 9 15 [***-****+******]
1 5 GLN 0.614 0.121 15 0 "[ . 1 .]"
1 6 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 8 THR 0.000 0.000 . 0 "[ . 1 .]"
2 1 PHE 0.029 0.029 13 0 "[ . 1 .]"
2 2 VAL 0.331 0.083 10 0 "[ . 1 .]"
2 3 ASN 0.029 0.029 13 0 "[ . 1 .]"
2 4 GLN 0.331 0.083 10 0 "[ . 1 .]"
2 5 HIS 0.000 0.000 . 0 "[ . 1 .]"
2 6 LEU 2.696 0.655 15 2 "[ . -1 +]"
2 7 CYS 0.596 0.236 8 0 "[ . 1 .]"
2 8 GLY 0.000 0.000 . 0 "[ . 1 .]"
2 9 SER 0.162 0.075 12 0 "[ . 1 .]"
2 10 ASP 0.998 0.222 6 0 "[ . 1 .]"
2 11 LEU 0.448 0.236 8 0 "[ . 1 .]"
2 12 ABA 4.147 0.960 8 3 "[ -. + 1 *]"
2 13 GLU 4.725 0.156 2 0 "[ . 1 .]"
2 14 ALA 1.701 0.146 5 0 "[ . 1 .]"
2 15 LEU 136.991 5.186 9 15 [********+-*****]
2 16 TYR 35.637 3.197 4 15 [*-*+***********]
2 17 LEU 5.138 0.210 2 0 "[ . 1 .]"
2 18 VAL 3.437 0.210 2 0 "[ . 1 .]"
2 19 CYS 0.387 0.067 1 0 "[ . 1 .]"
2 20 GLY 0.300 0.067 1 0 "[ . 1 .]"
2 21 GLU 0.000 0.000 . 0 "[ . 1 .]"
2 22 ARG 0.017 0.017 15 0 "[ . 1 .]"
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 2 1 PHE HA 2 1 PHE QD 2.700 . 5.400 2.851 1.851 3.705 . 0 0 "[ . 1 .]" 2
2 2 2 VAL HA 2 2 VAL QG 2.700 . 4.400 2.085 1.921 2.352 . 0 0 "[ . 1 .]" 2
3 2 1 PHE HA 2 3 ASN H 3.000 . 6.000 5.074 3.644 6.029 0.029 13 0 "[ . 1 .]" 2
4 2 2 VAL HB 2 4 GLN HA 3.000 . 6.000 5.860 5.324 6.083 0.083 10 0 "[ . 1 .]" 2
5 2 4 GLN HA 2 4 GLN QG 2.700 . 5.000 2.271 1.915 2.732 . 0 0 "[ . 1 .]" 2
6 2 5 HIS HA 2 6 LEU MD1 3.000 . 6.000 2.868 2.308 5.054 . 0 0 "[ . 1 .]" 2
7 2 5 HIS HA 2 6 LEU MD2 3.000 . 6.000 4.666 3.021 5.249 . 0 0 "[ . 1 .]" 2
8 2 6 LEU H 2 6 LEU QB 2.700 . 4.400 2.982 2.773 3.364 . 0 0 "[ . 1 .]" 2
9 2 6 LEU H 2 6 LEU HG 2.700 . 4.400 3.695 2.904 4.543 0.143 11 0 "[ . 1 .]" 2
10 2 6 LEU HA 2 10 ASP HB3 3.000 . 5.000 2.363 1.954 2.810 . 0 0 "[ . 1 .]" 2
11 2 6 LEU HA 2 10 ASP HB2 3.000 . 5.000 3.599 3.191 4.242 . 0 0 "[ . 1 .]" 2
12 2 6 LEU HA 2 11 LEU MD1 3.000 . 6.400 5.063 4.679 5.280 . 0 0 "[ . 1 .]" 2
13 2 6 LEU HA 2 11 LEU MD2 3.000 . 6.000 4.678 4.180 4.924 . 0 0 "[ . 1 .]" 2
14 2 6 LEU H 2 10 ASP HA 3.000 . 7.000 6.965 6.714 7.222 0.222 6 0 "[ . 1 .]" 2
15 2 6 LEU HA 2 6 LEU MD1 2.700 . 3.700 3.003 2.047 3.345 . 0 0 "[ . 1 .]" 2
16 2 6 LEU HA 2 6 LEU MD2 2.700 . 4.400 3.612 3.309 3.939 . 0 0 "[ . 1 .]" 2
17 2 6 LEU HA 2 6 LEU HG 2.700 . 3.400 2.856 2.348 4.055 0.655 15 2 "[ . -1 +]" 2
18 2 6 LEU QB 2 11 LEU MD1 2.300 . 7.000 2.911 2.760 3.312 . 0 0 "[ . 1 .]" 2
19 2 7 CYS H 2 7 CYS HB3 2.700 . 4.000 3.361 2.777 3.866 . 0 0 "[ . 1 .]" 2
20 2 7 CYS H 2 7 CYS HB2 2.700 . 5.000 2.797 2.362 3.430 . 0 0 "[ . 1 .]" 2
21 2 7 CYS HA 2 11 LEU HB3 3.000 . 5.400 5.149 4.254 5.636 0.236 8 0 "[ . 1 .]" 2
22 2 7 CYS HA 2 11 LEU HB2 3.000 . 5.000 3.555 2.569 4.103 . 0 0 "[ . 1 .]" 2
23 2 7 CYS HA 2 11 LEU MD1 3.000 . 6.000 4.053 3.493 4.353 . 0 0 "[ . 1 .]" 2
24 2 7 CYS HA 2 11 LEU MD2 3.000 . 5.000 1.957 1.718 2.299 . 0 0 "[ . 1 .]" 2
25 2 6 LEU HA 2 7 CYS H 2.700 . 2.700 2.316 2.176 2.782 0.082 7 0 "[ . 1 .]" 2
26 2 6 LEU HG 2 7 CYS H 2.700 . 5.000 4.461 3.149 5.056 0.056 1 0 "[ . 1 .]" 2
27 2 7 CYS HA 2 8 GLY H 3.000 . 4.400 2.986 2.366 3.589 . 0 0 "[ . 1 .]" 2
28 2 9 SER HA 2 12 ABA HB2 2.700 . 2.700 2.651 2.481 2.775 0.075 12 0 "[ . 1 .]" 2
29 2 10 ASP H 2 11 LEU H 3.000 . 3.400 2.827 2.722 2.909 . 0 0 "[ . 1 .]" 2
30 2 6 LEU MD1 2 10 ASP HA 3.000 . 6.000 4.700 2.153 5.281 . 0 0 "[ . 1 .]" 2
31 2 6 LEU MD2 2 10 ASP HA 3.000 . 6.000 3.588 2.525 5.246 . 0 0 "[ . 1 .]" 2
32 2 10 ASP HA 2 11 LEU MD1 3.000 . 8.000 5.698 5.500 5.809 . 0 0 "[ . 1 .]" 2
33 2 10 ASP HA 2 11 LEU MD2 3.000 . 8.000 5.837 5.526 6.293 . 0 0 "[ . 1 .]" 2
34 2 10 ASP HA 2 13 GLU HB3 3.000 . 3.700 3.659 3.420 3.773 0.073 15 0 "[ . 1 .]" 2
35 2 10 ASP HA 2 13 GLU HB2 3.000 . 4.000 2.293 2.074 2.569 . 0 0 "[ . 1 .]" 2
36 2 10 ASP HB3 2 11 LEU MD1 3.000 . 8.000 4.676 4.198 5.326 . 0 0 "[ . 1 .]" 2
37 2 10 ASP HB3 2 11 LEU MD2 3.000 . 8.000 4.142 3.759 5.056 . 0 0 "[ . 1 .]" 2
38 2 10 ASP HB2 2 11 LEU MD1 3.000 . 8.000 5.883 5.359 6.381 . 0 0 "[ . 1 .]" 2
39 2 10 ASP HB2 2 11 LEU MD2 3.000 . 8.000 5.019 4.636 5.933 . 0 0 "[ . 1 .]" 2
40 2 10 ASP H 2 10 ASP HB3 2.700 . 3.400 3.231 3.041 3.535 0.135 14 0 "[ . 1 .]" 2
41 2 10 ASP H 2 10 ASP HB2 2.700 . 2.700 2.084 2.010 2.273 . 0 0 "[ . 1 .]" 2
42 2 10 ASP HB3 2 11 LEU H 3.000 . 6.000 3.004 2.918 3.616 . 0 0 "[ . 1 .]" 2
43 2 10 ASP HB2 2 11 LEU H 3.000 . 6.000 3.362 2.944 3.626 . 0 0 "[ . 1 .]" 2
44 2 11 LEU HA 2 11 LEU MD1 2.700 . 4.400 1.752 1.713 1.790 . 0 0 "[ . 1 .]" 2
45 2 11 LEU HA 2 11 LEU MD2 2.700 . 5.000 2.963 2.816 3.187 . 0 0 "[ . 1 .]" 2
46 2 11 LEU HA 2 11 LEU HG 2.700 . 5.000 3.503 3.428 3.546 . 0 0 "[ . 1 .]" 2
47 2 11 LEU H 2 11 LEU MD1 2.700 . 4.700 3.849 3.657 3.962 . 0 0 "[ . 1 .]" 2
48 2 11 LEU H 2 11 LEU MD2 2.700 . 4.400 3.196 2.854 3.589 . 0 0 "[ . 1 .]" 2
49 2 6 LEU QB 2 11 LEU HA 3.000 . 4.400 2.744 2.045 3.853 . 0 0 "[ . 1 .]" 2
50 2 6 LEU MD1 2 11 LEU HA 3.000 . 5.000 3.964 3.092 4.428 . 0 0 "[ . 1 .]" 2
51 2 6 LEU MD2 2 11 LEU HA 3.000 . 4.700 3.216 1.826 3.833 . 0 0 "[ . 1 .]" 2
52 2 11 LEU HA 2 14 ALA MB 3.000 . 4.400 3.190 2.566 3.454 . 0 0 "[ . 1 .]" 2
53 2 11 LEU H 2 11 LEU HB3 2.700 . 3.400 3.189 2.879 3.352 . 0 0 "[ . 1 .]" 2
54 2 11 LEU H 2 11 LEU HB2 2.700 . 3.400 2.121 2.068 2.177 . 0 0 "[ . 1 .]" 2
55 2 11 LEU HB2 2 11 LEU MD1 2.700 . 6.000 3.116 3.021 3.162 . 0 0 "[ . 1 .]" 2
56 2 11 LEU HB2 2 11 LEU MD2 2.700 . 4.400 2.026 1.835 2.167 . 0 0 "[ . 1 .]" 2
57 2 11 LEU HB3 2 11 LEU MD1 2.700 . 4.400 2.786 2.683 2.909 . 0 0 "[ . 1 .]" 2
58 2 11 LEU HB3 2 11 LEU MD2 2.700 . 3.700 3.027 2.933 3.093 . 0 0 "[ . 1 .]" 2
59 2 11 LEU HG 2 15 LEU QD 2.700 . 6.000 3.762 3.370 3.991 . 0 0 "[ . 1 .]" 2
60 2 12 ABA HA 2 15 LEU QD 2.700 . 3.700 2.759 2.386 2.947 . 0 0 "[ . 1 .]" 2
61 2 12 ABA HA 2 15 LEU HG 3.000 . 4.400 3.442 3.102 3.823 . 0 0 "[ . 1 .]" 2
62 2 12 ABA HA 2 12 ABA HB2 2.700 . 3.000 2.999 2.985 3.014 0.014 5 0 "[ . 1 .]" 2
63 2 13 GLU HA 2 16 TYR QB 3.000 . 4.400 1.850 1.628 2.056 . 0 0 "[ . 1 .]" 2
64 2 12 ABA HA 2 13 GLU H 3.000 . 5.000 3.454 3.396 3.499 . 0 0 "[ . 1 .]" 2
65 2 13 GLU H 2 14 ALA H 3.000 . 3.400 2.634 2.517 2.787 . 0 0 "[ . 1 .]" 2
66 2 13 GLU H 2 13 GLU HB3 2.700 . 3.300 3.367 3.328 3.439 0.139 2 0 "[ . 1 .]" 2
67 2 13 GLU H 2 13 GLU HB2 2.700 . 5.000 2.189 2.149 2.216 . 0 0 "[ . 1 .]" 2
68 2 13 GLU H 2 13 GLU QG 2.700 . 6.000 3.521 3.183 3.927 . 0 0 "[ . 1 .]" 2
69 2 13 GLU HA 2 15 LEU QD 3.000 . 7.700 5.532 5.209 5.672 . 0 0 "[ . 1 .]" 2
70 2 13 GLU HA 2 13 GLU QG 2.700 . 4.400 2.071 1.918 2.383 . 0 0 "[ . 1 .]" 2
71 2 14 ALA MB 2 18 VAL MG1 3.000 . 7.000 4.587 4.370 4.754 . 0 0 "[ . 1 .]" 2
72 2 14 ALA MB 2 18 VAL MG2 3.000 . 7.000 2.673 2.228 3.165 . 0 0 "[ . 1 .]" 2
73 2 14 ALA H 2 14 ALA MB 2.700 . 3.700 2.203 2.080 2.278 . 0 0 "[ . 1 .]" 2
74 2 11 LEU HA 2 14 ALA H 3.000 . 5.000 3.593 3.323 3.903 . 0 0 "[ . 1 .]" 2
75 2 13 GLU HB3 2 14 ALA H 2.700 . 2.700 2.655 2.399 2.742 0.042 5 0 "[ . 1 .]" 2
76 2 13 GLU HB2 2 14 ALA H 2.700 . 3.000 2.840 2.677 2.976 . 0 0 "[ . 1 .]" 2
77 2 11 LEU MD1 2 15 LEU HA 3.000 . 7.000 5.505 5.238 5.664 . 0 0 "[ . 1 .]" 2
78 2 14 ALA MB 2 15 LEU HA 3.000 . 6.000 3.821 3.745 3.873 . 0 0 "[ . 1 .]" 2
79 2 12 ABA HA 2 15 LEU H 3.000 . 5.000 4.038 3.878 4.288 . 0 0 "[ . 1 .]" 2
80 2 13 GLU HA 2 15 LEU H 3.000 . 4.300 4.296 3.995 4.378 0.078 3 0 "[ . 1 .]" 2
81 2 14 ALA MB 2 15 LEU H 2.700 . 3.700 2.389 2.318 2.588 . 0 0 "[ . 1 .]" 2
82 2 15 LEU HA 2 15 LEU QD 2.700 . 4.100 1.950 1.793 2.693 . 0 0 "[ . 1 .]" 2
83 2 15 LEU HA 2 15 LEU HG 2.700 . 3.400 3.324 3.184 3.442 0.042 9 0 "[ . 1 .]" 2
84 2 15 LEU H 2 15 LEU HB3 2.700 . 4.400 3.633 3.590 3.689 . 0 0 "[ . 1 .]" 2
85 2 15 LEU H 2 15 LEU HB2 2.700 . 4.400 2.630 2.382 2.885 . 0 0 "[ . 1 .]" 2
86 2 15 LEU H 2 15 LEU QD 2.700 . 5.000 2.798 2.540 2.958 . 0 0 "[ . 1 .]" 2
87 2 15 LEU H 2 15 LEU HG 2.700 . 3.400 2.039 1.761 2.515 . 0 0 "[ . 1 .]" 2
88 2 14 ALA H 2 15 LEU H 2.700 . 2.700 2.805 2.767 2.846 0.146 5 0 "[ . 1 .]" 2
89 2 15 LEU H 2 16 TYR H 3.000 . 5.000 2.575 2.278 2.674 . 0 0 "[ . 1 .]" 2
90 2 15 LEU HB2 2 15 LEU QD 2.700 . 3.700 2.301 2.191 2.432 . 0 0 "[ . 1 .]" 2
91 2 15 LEU HB3 2 15 LEU QD 2.500 . 3.700 2.133 2.066 2.182 . 0 0 "[ . 1 .]" 2
92 2 16 TYR HA 2 16 TYR QD 2.700 . 4.700 2.166 1.783 2.918 . 0 0 "[ . 1 .]" 2
93 2 16 TYR QD 2 17 LEU MD2 3.000 . 8.000 4.293 4.045 4.563 . 0 0 "[ . 1 .]" 2
94 2 16 TYR QE 2 17 LEU MD2 3.000 . 8.500 5.980 5.805 6.273 . 0 0 "[ . 1 .]" 2
95 2 13 GLU HA 2 16 TYR QD 3.000 . 5.400 3.162 2.776 3.806 . 0 0 "[ . 1 .]" 2
96 2 13 GLU HA 2 16 TYR H 3.000 . 3.400 2.885 2.788 2.951 . 0 0 "[ . 1 .]" 2
97 2 13 GLU HB3 2 16 TYR H 3.000 . 5.000 4.702 4.652 4.767 . 0 0 "[ . 1 .]" 2
98 2 13 GLU HB2 2 16 TYR H 3.000 . 5.000 5.094 5.050 5.130 0.130 3 0 "[ . 1 .]" 2
99 2 16 TYR H 2 17 LEU H 3.000 . 3.400 2.519 2.413 2.732 . 0 0 "[ . 1 .]" 2
100 2 12 ABA HB2 2 16 TYR QD 3.000 . 7.000 3.480 3.143 4.940 . 0 0 "[ . 1 .]" 2
101 2 12 ABA HB2 2 16 TYR QE 3.000 . 7.000 4.410 4.137 5.597 . 0 0 "[ . 1 .]" 2
102 2 13 GLU HB3 2 17 LEU H 3.000 . 4.400 4.502 4.430 4.556 0.156 2 0 "[ . 1 .]" 2
103 2 13 GLU HB2 2 17 LEU H 3.000 . 5.700 5.676 5.612 5.721 0.021 4 0 "[ . 1 .]" 2
104 2 17 LEU H 2 18 VAL HB 3.000 . 4.000 4.136 4.080 4.210 0.210 2 0 "[ . 1 .]" 2
105 2 17 LEU QB 2 18 VAL MG1 3.000 . 6.800 5.178 5.102 5.236 . 0 0 "[ . 1 .]" 2
106 2 17 LEU QB 2 18 VAL MG2 3.000 . 5.400 3.358 3.096 3.552 . 0 0 "[ . 1 .]" 2
107 2 17 LEU HA 2 17 LEU HG 2.700 . 3.400 3.466 2.905 3.537 0.137 1 0 "[ . 1 .]" 2
108 2 17 LEU HA 2 17 LEU MD1 2.700 . 3.700 1.994 1.812 2.242 . 0 0 "[ . 1 .]" 2
109 2 17 LEU HA 2 17 LEU MD2 2.700 . 4.400 2.258 1.903 3.694 . 0 0 "[ . 1 .]" 2
110 2 17 LEU QB 2 17 LEU MD1 2.700 . 5.400 2.257 2.150 2.592 . 0 0 "[ . 1 .]" 2
111 2 17 LEU QB 2 17 LEU MD2 2.700 . 5.400 2.286 2.089 2.416 . 0 0 "[ . 1 .]" 2
112 2 18 VAL H 2 18 VAL HB 2.700 . 3.700 2.284 2.181 2.457 . 0 0 "[ . 1 .]" 2
113 2 14 ALA H 2 18 VAL H 3.000 . 5.700 5.625 5.480 5.715 0.015 4 0 "[ . 1 .]" 2
114 2 17 LEU H 2 18 VAL H 3.000 . 5.000 2.140 2.013 2.254 . 0 0 "[ . 1 .]" 2
115 2 15 LEU HA 2 18 VAL H 3.000 . 3.400 3.484 3.434 3.537 0.137 2 0 "[ . 1 .]" 2
116 2 17 LEU QB 2 18 VAL H 3.000 . 6.000 3.002 2.791 3.100 . 0 0 "[ . 1 .]" 2
117 2 18 VAL HA 2 18 VAL MG1 2.700 . 3.700 2.444 2.328 2.575 . 0 0 "[ . 1 .]" 2
118 2 18 VAL HA 2 18 VAL MG2 2.700 . 3.700 2.210 2.047 2.347 . 0 0 "[ . 1 .]" 2
119 2 18 VAL H 2 18 VAL MG1 2.700 . 4.400 3.681 3.609 3.771 . 0 0 "[ . 1 .]" 2
120 2 18 VAL H 2 18 VAL MG2 2.700 . 3.700 2.674 2.359 2.819 . 0 0 "[ . 1 .]" 2
121 2 19 CYS H 2 19 CYS HB3 2.700 . 4.000 3.681 3.315 3.824 . 0 0 "[ . 1 .]" 2
122 2 19 CYS H 2 19 CYS HB2 2.700 . 3.400 2.520 2.332 2.683 . 0 0 "[ . 1 .]" 2
123 2 18 VAL MG1 2 19 CYS HA 3.000 . 6.000 3.516 3.194 3.731 . 0 0 "[ . 1 .]" 2
124 2 18 VAL HA 2 19 CYS H 3.000 . 5.000 3.576 3.506 3.601 . 0 0 "[ . 1 .]" 2
125 2 18 VAL HB 2 19 CYS H 2.700 . 3.700 2.448 2.107 2.889 . 0 0 "[ . 1 .]" 2
126 2 18 VAL MG1 2 19 CYS H 3.000 . 4.400 2.913 2.417 3.413 . 0 0 "[ . 1 .]" 2
127 2 18 VAL MG2 2 19 CYS H 3.000 . 5.200 3.909 3.700 4.133 . 0 0 "[ . 1 .]" 2
128 2 16 TYR HA 2 19 CYS H 3.000 . 5.000 4.274 3.892 4.651 . 0 0 "[ . 1 .]" 2
129 2 18 VAL H 2 19 CYS H 2.700 . 2.700 2.576 2.373 2.736 0.036 4 0 "[ . 1 .]" 2
130 2 19 CYS H 2 20 GLY H 2.700 . 2.700 2.668 2.265 2.767 0.067 1 0 "[ . 1 .]" 2
131 2 19 CYS HB3 2 20 GLY H 3.000 . 5.000 2.778 1.963 3.351 . 0 0 "[ . 1 .]" 2
132 2 19 CYS HB2 2 20 GLY H 3.000 . 5.000 2.123 1.930 2.769 . 0 0 "[ . 1 .]" 2
133 2 16 TYR HA 2 20 GLY H 3.000 . 6.000 3.481 2.959 3.833 . 0 0 "[ . 1 .]" 2
134 2 20 GLY QA 2 22 ARG H 3.000 . 5.000 3.741 2.811 4.392 . 0 0 "[ . 1 .]" 2
135 2 20 GLY QA 2 21 GLU H 3.000 . 4.400 2.381 2.139 2.586 . 0 0 "[ . 1 .]" 2
136 2 21 GLU HA 2 21 GLU QG 2.700 . 6.000 3.255 2.810 3.411 . 0 0 "[ . 1 .]" 2
137 2 22 ARG H 2 22 ARG HD3 2.700 . 6.000 4.720 3.544 5.505 . 0 0 "[ . 1 .]" 2
138 2 22 ARG H 2 22 ARG HD2 2.700 . 6.000 4.776 3.326 5.810 . 0 0 "[ . 1 .]" 2
139 2 22 ARG H 2 22 ARG QG 2.700 . 6.000 3.303 2.721 4.137 . 0 0 "[ . 1 .]" 2
140 2 22 ARG HA 2 22 ARG QG 2.700 . 4.400 2.170 1.916 2.531 . 0 0 "[ . 1 .]" 2
141 2 22 ARG HB3 2 22 ARG HD3 2.700 . 4.400 2.943 2.018 4.159 . 0 0 "[ . 1 .]" 2
142 2 22 ARG HB2 2 22 ARG HD3 2.700 . 4.400 3.033 1.992 4.234 . 0 0 "[ . 1 .]" 2
143 2 22 ARG HB3 2 22 ARG HD2 2.700 . 4.400 3.255 2.160 4.107 . 0 0 "[ . 1 .]" 2
144 2 22 ARG HB2 2 22 ARG HD2 2.700 . 4.400 3.258 2.404 3.971 . 0 0 "[ . 1 .]" 2
145 2 21 GLU QB 2 22 ARG H 3.000 . 6.000 3.427 2.466 3.882 . 0 0 "[ . 1 .]" 2
146 2 21 GLU HA 2 22 ARG H 3.000 . 5.000 3.386 2.299 3.587 . 0 0 "[ . 1 .]" 2
147 2 22 ARG HA 2 22 ARG HB3 2.700 . 3.000 2.757 2.571 2.919 . 0 0 "[ . 1 .]" 2
148 2 22 ARG HA 2 22 ARG HB2 2.700 . 3.000 2.926 2.786 3.017 0.017 15 0 "[ . 1 .]" 2
149 1 2 ILE MD 2 15 LEU QD 2.700 . 5.700 2.930 2.103 3.627 . 0 0 "[ . 1 .]" 2
150 1 1 GLY HA3 1 2 ILE MD 3.000 . 8.000 6.398 4.727 7.209 . 0 0 "[ . 1 .]" 2
151 1 1 GLY HA2 1 2 ILE MD 3.000 . 8.000 5.840 4.447 6.682 . 0 0 "[ . 1 .]" 2
152 1 2 ILE MD 1 3 VAL HA 3.000 . 7.000 5.425 4.823 5.842 . 0 0 "[ . 1 .]" 2
153 1 2 ILE MD 1 4 GLU QB 3.000 . 8.000 6.707 5.300 7.272 . 0 0 "[ . 1 .]" 2
154 1 2 ILE MD 2 16 TYR QB 3.000 . 6.400 8.682 7.758 9.597 3.197 4 15 [*-*+***********] 2
155 1 2 ILE MD 2 12 ABA HA 3.000 . 7.000 6.928 5.313 7.960 0.960 8 3 "[ -. + 1 *]" 2
156 1 1 GLY HA3 1 2 ILE H 2.700 . 3.700 3.316 2.359 3.686 . 0 0 "[ . 1 .]" 2
157 1 1 GLY HA2 1 2 ILE H 2.700 . 3.700 2.544 2.132 3.264 . 0 0 "[ . 1 .]" 2
158 1 2 ILE MD 2 15 LEU HG 3.000 . 7.000 4.591 3.177 5.556 . 0 0 "[ . 1 .]" 2
159 1 2 ILE HA 2 15 LEU QD 3.000 . 6.000 6.107 5.293 6.699 0.699 15 4 "[ . *-* +]" 2
160 1 2 ILE MD 1 3 VAL H 3.000 . 5.400 4.853 4.343 5.191 . 0 0 "[ . 1 .]" 2
161 1 2 ILE HA 1 3 VAL H 2.700 . 2.700 3.486 3.425 3.575 0.875 13 15 [***********-+**] 2
162 1 4 GLU QB 2 15 LEU QD 2.700 . 7.000 8.766 8.282 9.032 2.032 3 15 [**+-***********] 2
163 1 4 GLU QB 2 11 LEU MD1 3.000 . 8.000 7.273 7.098 7.444 . 0 0 "[ . 1 .]" 2
164 1 4 GLU QB 2 11 LEU MD2 3.000 . 8.000 6.179 5.955 6.280 . 0 0 "[ . 1 .]" 2
165 1 3 VAL HA 1 4 GLU H 3.000 . 3.400 3.372 3.310 3.433 0.033 7 0 "[ . 1 .]" 2
166 1 4 GLU H 2 15 LEU QD 3.000 . 6.000 8.008 7.569 8.262 2.262 1 15 [+**-***********] 2
167 1 4 GLU HA 2 15 LEU QD 3.000 . 5.000 9.869 9.477 10.186 5.186 9 15 [***-****+******] 2
168 1 5 GLN HA 1 5 GLN QG 2.700 . 4.700 2.232 1.948 2.993 . 0 0 "[ . 1 .]" 2
169 1 4 GLU HA 1 5 GLN H 3.000 . 3.400 3.425 3.285 3.521 0.121 15 0 "[ . 1 .]" 2
170 1 5 GLN HA 1 6 CYS H 3.000 . 5.000 3.515 3.300 3.598 . 0 0 "[ . 1 .]" 2
171 1 8 THR HA 1 8 THR HG1 2.700 . 4.400 2.286 2.062 2.492 . 0 0 "[ . 1 .]" 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 22
_Distance_constraint_stats_list.Viol_count 229
_Distance_constraint_stats_list.Viol_total 5109.700
_Distance_constraint_stats_list.Viol_max 18.624
_Distance_constraint_stats_list.Viol_rms 3.3939
_Distance_constraint_stats_list.Viol_average_all_restraints 1.0323
_Distance_constraint_stats_list.Viol_average_violations_only 1.4875
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 GLY 245.770 18.624 13 15 [****-*******+**]
2 7 CYS 1.498 0.666 11 1 "[ . 1+ .]"
2 8 GLY 16.177 0.846 8 15 [*******+*****-*]
2 9 SER 7.407 0.659 2 2 "[ + . - .]"
2 10 ASP 2.498 0.503 5 1 "[ + 1 .]"
2 11 LEU 17.950 0.846 8 15 [*******+*****-*]
2 12 ABA 1.818 0.254 14 0 "[ . 1 .]"
2 13 GLU 22.855 0.818 13 15 [****-*******+**]
2 14 ALA 13.937 0.795 6 13 "[****-+* *1*****]"
2 15 LEU 2.272 0.368 1 0 "[ . 1 .]"
2 16 TYR 38.136 2.259 2 15 [*+**-**********]
2 17 LEU 15.449 0.818 13 15 [****-*******+**]
2 18 VAL 11.439 0.795 6 12 "[*-**.+* *1*****]"
2 19 CYS 0.987 0.241 8 0 "[ . 1 .]"
2 20 GLY 283.100 18.624 13 15 [****-*******+**]
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 2 7 CYS O 2 11 LEU H . 2.300 2.600 2.449 1.634 2.651 0.666 11 1 "[ . 1+ .]" 3
2 2 7 CYS O 2 11 LEU N . 2.700 3.300 3.205 2.467 3.421 0.233 11 0 "[ . 1 .]" 3
3 2 8 GLY O 2 11 LEU H . 2.300 2.600 1.574 1.454 1.729 0.846 8 15 [*******+*****-*] 3
4 2 8 GLY O 2 11 LEU N . 2.700 3.300 2.415 2.373 2.449 0.327 8 0 "[ . 1 .]" 3
5 2 8 GLY O 2 12 ABA N . 2.700 3.300 3.274 2.855 3.485 0.185 13 0 "[ . 1 .]" 3
6 2 10 ASP O 2 14 ALA H . 2.300 2.600 2.136 1.797 2.322 0.503 5 1 "[ + 1 .]" 3
7 2 10 ASP O 2 14 ALA N . 2.700 3.300 3.097 2.767 3.286 . 0 0 "[ . 1 .]" 3
8 2 11 LEU O 2 15 LEU H . 2.300 2.600 2.239 1.932 2.385 0.368 1 0 "[ . 1 .]" 3
9 2 11 LEU O 2 15 LEU N . 2.700 3.300 3.208 2.891 3.365 0.065 7 0 "[ . 1 .]" 3
10 2 12 ABA O 2 16 TYR H . 2.300 2.600 2.332 2.046 2.592 0.254 14 0 "[ . 1 .]" 3
11 2 12 ABA O 2 16 TYR N . 2.700 3.300 3.060 2.767 3.318 0.018 12 0 "[ . 1 .]" 3
12 2 13 GLU O 2 17 LEU H . 2.300 2.600 1.559 1.482 1.785 0.818 13 15 [****-*******+**] 3
13 2 13 GLU O 2 17 LEU N . 2.700 3.300 2.413 2.309 2.725 0.391 12 0 "[ . 1 .]" 3
14 2 14 ALA O 2 18 VAL H . 2.300 2.600 1.738 1.505 2.275 0.795 6 12 "[*-**.+* *1*****]" 3
15 2 14 ALA O 2 18 VAL N . 2.700 3.300 2.525 2.346 3.097 0.354 6 0 "[ . 1 .]" 3
16 2 15 LEU O 2 19 CYS H . 2.300 2.600 2.255 2.059 2.404 0.241 8 0 "[ . 1 .]" 3
17 2 15 LEU O 2 19 CYS N . 2.700 3.300 3.138 2.987 3.306 0.006 11 0 "[ . 1 .]" 3
18 2 9 SER O 2 13 GLU H . 2.300 2.600 1.907 1.641 2.148 0.659 2 2 "[ + . - .]" 3
19 2 9 SER O 2 13 GLU N . 2.700 3.300 2.605 2.441 2.787 0.259 2 0 "[ . 1 .]" 3
20 2 16 TYR O 2 20 GLY H . 2.300 2.600 4.310 3.235 4.859 2.259 2 15 [*+**-**********] 3
21 2 16 TYR O 2 20 GLY N . 2.700 3.300 4.078 3.304 4.509 1.209 11 12 "[-***. ***+****]" 3
22 1 1 GLY N 2 20 GLY O . 2.700 3.300 19.685 17.684 21.924 18.624 13 15 [****-*******+**] 3
stop_
save_
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