NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
562605 |
2m7h   |
19212 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m7h
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 6
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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 12 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 53 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 65 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 72 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 12 CYS SG 1 27 CYS SG 2.020 . 2.120 2.023 2.020 2.026 . 0 0 "[ . 1 . 2]" 1
2 1 14 CYS SG 1 22 CYS SG 2.020 . 2.120 2.019 2.018 2.021 . 0 0 "[ . 1 . 2]" 1
3 1 21 CYS SG 1 44 CYS SG 2.020 . 2.120 2.019 2.014 2.021 . 0 0 "[ . 1 . 2]" 1
4 1 35 CYS SG 1 41 CYS SG 2.020 . 2.120 2.019 2.013 2.023 . 0 0 "[ . 1 . 2]" 1
5 1 40 CYS SG 1 65 CYS SG 2.020 . 2.120 2.017 2.015 2.019 . 0 0 "[ . 1 . 2]" 1
6 1 53 CYS SG 1 72 CYS SG 2.020 . 2.120 2.016 2.008 2.021 . 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 87
_Distance_constraint_stats_list.Viol_count 1
_Distance_constraint_stats_list.Viol_total 0.896
_Distance_constraint_stats_list.Viol_max 0.045
_Distance_constraint_stats_list.Viol_rms 0.0011
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0448
_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 11 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 43 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 47 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 48 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 50 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 51 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 52 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 53 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 54 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 55 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 56 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 57 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 58 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 59 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 60 TRP 0.045 0.045 13 0 "[ . 1 . 2]"
1 61 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 62 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 63 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 64 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 67 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 69 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 71 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 73 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 74 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 75 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 76 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 77 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 78 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 79 GLY 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 38 GLY H 1 38 GLY HA2 2.600 . 3.400 2.730 2.615 2.764 . 0 0 "[ . 1 . 2]" 2
2 1 50 GLY H 1 50 GLY HA3 2.600 . 3.400 2.895 2.891 2.911 . 0 0 "[ . 1 . 2]" 2
3 1 58 GLY H 1 58 GLY HA3 2.600 . 3.400 2.972 2.966 2.984 . 0 0 "[ . 1 . 2]" 2
4 1 58 GLY H 1 58 GLY HA2 2.600 . 3.400 2.644 2.601 2.660 . 0 0 "[ . 1 . 2]" 2
5 1 67 GLY H 1 67 GLY QA 2.600 . 3.400 2.314 2.265 2.402 . 0 0 "[ . 1 . 2]" 2
6 1 19 ASN H 1 19 ASN HA 2.600 . 3.400 2.938 2.883 2.983 . 0 0 "[ . 1 . 2]" 2
7 1 24 ALA H 1 24 ALA HA 2.600 . 3.400 2.891 2.854 2.919 . 0 0 "[ . 1 . 2]" 2
8 1 27 CYS H 1 27 CYS HA 2.600 . 3.400 2.358 2.313 2.380 . 0 0 "[ . 1 . 2]" 2
9 1 33 ALA H 1 33 ALA HA 2.600 . 3.400 2.930 2.881 2.993 . 0 0 "[ . 1 . 2]" 2
10 1 35 CYS H 1 35 CYS HA 2.600 . 3.400 2.943 2.892 2.989 . 0 0 "[ . 1 . 2]" 2
11 1 39 LEU HA 1 41 CYS H 4.200 2.400 6.000 3.958 3.683 4.614 . 0 0 "[ . 1 . 2]" 2
12 1 43 GLN H 1 43 GLN HA 2.600 . 3.400 2.346 2.339 2.354 . 0 0 "[ . 1 . 2]" 2
13 1 44 CYS H 1 44 CYS HA 2.600 . 3.400 2.342 2.332 2.358 . 0 0 "[ . 1 . 2]" 2
14 1 48 ARG H 1 48 ARG HA 2.600 . 3.400 2.970 2.911 2.993 . 0 0 "[ . 1 . 2]" 2
15 1 51 LYS H 1 51 LYS HA 2.600 . 3.400 2.991 2.969 3.008 . 0 0 "[ . 1 . 2]" 2
16 1 56 ALA H 1 56 ALA HA 2.600 . 3.400 2.954 2.853 2.993 . 0 0 "[ . 1 . 2]" 2
17 1 57 ARG H 1 57 ARG HA 2.600 . 3.400 2.959 2.890 2.991 . 0 0 "[ . 1 . 2]" 2
18 1 59 ASP H 1 59 ASP HA 2.600 . 3.400 2.847 2.687 2.955 . 0 0 "[ . 1 . 2]" 2
19 1 60 TRP H 1 60 TRP HE3 4.200 2.400 6.000 3.757 2.355 4.730 0.045 13 0 "[ . 1 . 2]" 2
20 1 60 TRP H 1 60 TRP HD1 4.200 2.400 6.000 3.284 2.477 4.436 . 0 0 "[ . 1 . 2]" 2
21 1 74 ARG H 1 74 ARG HA 2.600 . 3.400 2.970 2.926 2.993 . 0 0 "[ . 1 . 2]" 2
22 1 75 ASN H 1 75 ASN HA 2.600 . 3.400 2.929 2.862 2.991 . 0 0 "[ . 1 . 2]" 2
23 1 77 TRP H 1 77 TRP HA 2.600 . 3.400 2.980 2.973 2.992 . 0 0 "[ . 1 . 2]" 2
24 1 77 TRP H 1 77 TRP HD1 3.400 . 5.200 3.854 2.972 4.086 . 0 0 "[ . 1 . 2]" 2
25 1 77 TRP H 1 77 TRP HE3 3.400 . 5.200 4.366 3.966 4.732 . 0 0 "[ . 1 . 2]" 2
26 1 78 ASN H 1 78 ASN HA 2.600 . 3.400 2.940 2.778 2.994 . 0 0 "[ . 1 . 2]" 2
27 1 79 GLY H 1 79 GLY HA3 2.600 . 3.400 2.807 2.403 2.994 . 0 0 "[ . 1 . 2]" 2
28 1 79 GLY H 1 79 GLY HA2 2.600 . 3.400 2.725 2.347 2.991 . 0 0 "[ . 1 . 2]" 2
29 1 11 GLU HA 1 11 GLU HB3 2.600 . 3.400 2.693 2.352 3.034 . 0 0 "[ . 1 . 2]" 2
30 1 11 GLU HA 1 11 GLU HB2 2.600 . 3.400 2.785 2.461 3.033 . 0 0 "[ . 1 . 2]" 2
31 1 12 CYS HA 1 12 CYS HB3 2.600 . 3.400 2.735 2.446 3.035 . 0 0 "[ . 1 . 2]" 2
32 1 14 CYS HA 1 14 CYS HB3 2.600 . 3.400 2.499 2.373 2.568 . 0 0 "[ . 1 . 2]" 2
33 1 15 SER HA 1 15 SER HB3 2.600 . 3.400 2.711 2.265 3.037 . 0 0 "[ . 1 . 2]" 2
34 1 15 SER HA 1 15 SER HB2 2.600 . 3.400 2.700 2.308 3.033 . 0 0 "[ . 1 . 2]" 2
35 1 16 SER HA 1 16 SER HB3 2.600 . 3.400 2.572 2.256 3.020 . 0 0 "[ . 1 . 2]" 2
36 1 16 SER HA 1 16 SER HB2 2.600 . 3.400 2.945 2.572 3.030 . 0 0 "[ . 1 . 2]" 2
37 1 17 PRO HA 1 17 PRO HB3 2.600 . 3.400 2.306 2.304 2.308 . 0 0 "[ . 1 . 2]" 2
38 1 18 GLU HA 1 18 GLU QB 2.600 . 3.400 2.393 2.192 2.543 . 0 0 "[ . 1 . 2]" 2
39 1 20 PRO HA 1 20 PRO HB3 2.600 . 3.400 2.305 2.302 2.309 . 0 0 "[ . 1 . 2]" 2
40 1 21 CYS HA 1 21 CYS HB3 2.600 . 3.400 2.799 2.453 3.013 . 0 0 "[ . 1 . 2]" 2
41 1 23 ASP HA 1 23 ASP HB3 2.600 . 3.400 2.997 2.961 3.029 . 0 0 "[ . 1 . 2]" 2
42 1 23 ASP HA 1 23 ASP HB2 2.600 . 3.400 2.645 2.546 2.726 . 0 0 "[ . 1 . 2]" 2
43 1 26 THR HA 1 26 THR HB 2.600 . 3.400 2.387 2.286 2.487 . 0 0 "[ . 1 . 2]" 2
44 1 27 CYS HA 1 27 CYS HB3 2.600 . 3.400 2.730 2.293 3.037 . 0 0 "[ . 1 . 2]" 2
45 1 27 CYS HA 1 27 CYS HB2 2.600 . 3.400 2.597 2.465 2.721 . 0 0 "[ . 1 . 2]" 2
46 1 28 LYS HA 1 28 LYS HB3 2.600 . 3.400 2.502 2.275 2.664 . 0 0 "[ . 1 . 2]" 2
47 1 31 PRO HA 1 31 PRO HB3 2.600 . 3.400 2.305 2.300 2.311 . 0 0 "[ . 1 . 2]" 2
48 1 31 PRO HA 1 31 PRO HB2 2.600 . 3.400 2.748 2.744 2.753 . 0 0 "[ . 1 . 2]" 2
49 1 34 GLN HA 1 34 GLN HB2 2.600 . 3.400 2.885 2.422 3.023 . 0 0 "[ . 1 . 2]" 2
50 1 35 CYS HA 1 35 CYS HB3 2.600 . 3.400 2.724 2.325 3.001 . 0 0 "[ . 1 . 2]" 2
51 1 35 CYS HA 1 35 CYS HB2 2.600 . 3.400 2.376 2.252 2.632 . 0 0 "[ . 1 . 2]" 2
52 1 39 LEU HA 1 39 LEU HB3 2.600 . 3.400 2.622 2.254 2.849 . 0 0 "[ . 1 . 2]" 2
53 1 39 LEU HA 1 39 LEU HB2 2.600 . 3.400 2.957 2.528 3.030 . 0 0 "[ . 1 . 2]" 2
54 1 42 GLU HA 1 42 GLU HB3 2.600 . 3.400 2.705 2.329 3.035 . 0 0 "[ . 1 . 2]" 2
55 1 42 GLU HA 1 42 GLU HB2 2.600 . 3.400 2.805 2.396 3.038 . 0 0 "[ . 1 . 2]" 2
56 1 47 SER HA 1 47 SER HB3 2.600 . 3.400 2.428 2.282 2.792 . 0 0 "[ . 1 . 2]" 2
57 1 47 SER HA 1 47 SER HB2 2.600 . 3.400 2.974 2.374 3.037 . 0 0 "[ . 1 . 2]" 2
58 1 48 ARG HA 1 48 ARG HB3 2.600 . 3.400 2.598 2.358 2.988 . 0 0 "[ . 1 . 2]" 2
59 1 48 ARG HA 1 48 ARG HB2 2.600 . 3.400 2.795 2.373 3.037 . 0 0 "[ . 1 . 2]" 2
60 1 51 LYS HA 1 51 LYS QB 2.600 . 3.400 2.208 2.170 2.283 . 0 0 "[ . 1 . 2]" 2
61 1 52 ILE HA 1 52 ILE HB 2.600 . 3.400 2.624 2.351 2.982 . 0 0 "[ . 1 . 2]" 2
62 1 53 CYS HA 1 53 CYS HB3 2.600 . 3.400 2.332 2.240 2.411 . 0 0 "[ . 1 . 2]" 2
63 1 53 CYS HA 1 53 CYS HB2 2.600 . 3.400 2.628 2.531 2.797 . 0 0 "[ . 1 . 2]" 2
64 1 54 ARG HA 1 54 ARG QB 2.600 . 3.400 2.487 2.255 2.545 . 0 0 "[ . 1 . 2]" 2
65 1 55 ILE HA 1 55 ILE HB 2.600 . 3.400 2.635 2.484 2.800 . 0 0 "[ . 1 . 2]" 2
66 1 57 ARG HA 1 57 ARG HB3 2.600 . 3.400 2.606 2.356 3.029 . 0 0 "[ . 1 . 2]" 2
67 1 57 ARG HA 1 57 ARG HB2 2.600 . 3.400 2.879 2.435 3.036 . 0 0 "[ . 1 . 2]" 2
68 1 59 ASP HA 1 59 ASP HB3 2.600 . 3.400 2.779 2.361 2.914 . 0 0 "[ . 1 . 2]" 2
69 1 59 ASP HA 1 59 ASP HB2 2.600 . 3.400 2.848 2.433 2.965 . 0 0 "[ . 1 . 2]" 2
70 1 61 ASN HA 1 61 ASN HB3 2.600 . 3.400 2.633 2.377 3.001 . 0 0 "[ . 1 . 2]" 2
71 1 61 ASN HA 1 61 ASN HB2 2.600 . 3.400 2.897 2.531 3.034 . 0 0 "[ . 1 . 2]" 2
72 1 62 ASP HA 1 62 ASP HB3 2.600 . 3.400 2.434 2.296 2.618 . 0 0 "[ . 1 . 2]" 2
73 1 62 ASP HA 1 62 ASP HB2 2.600 . 3.400 2.919 2.433 3.036 . 0 0 "[ . 1 . 2]" 2
74 1 63 ASP HA 1 63 ASP HB3 2.600 . 3.400 2.548 2.358 2.912 . 0 0 "[ . 1 . 2]" 2
75 1 63 ASP HA 1 63 ASP HB2 2.600 . 3.400 2.998 2.801 3.035 . 0 0 "[ . 1 . 2]" 2
76 1 64 ARG HA 1 64 ARG HB2 2.600 . 3.400 2.957 2.566 3.033 . 0 0 "[ . 1 . 2]" 2
77 1 69 SER HA 1 69 SER HB2 2.600 . 3.400 2.807 2.267 3.033 . 0 0 "[ . 1 . 2]" 2
78 1 71 ASP HA 1 71 ASP HB3 2.600 . 3.400 2.436 2.302 2.632 . 0 0 "[ . 1 . 2]" 2
79 1 71 ASP HA 1 71 ASP HB2 2.600 . 3.400 3.021 2.983 3.037 . 0 0 "[ . 1 . 2]" 2
80 1 73 PRO HA 1 73 PRO HB3 2.600 . 3.400 2.307 2.291 2.313 . 0 0 "[ . 1 . 2]" 2
81 1 76 PRO HA 1 76 PRO HB3 2.600 . 3.400 2.306 2.301 2.328 . 0 0 "[ . 1 . 2]" 2
82 1 76 PRO HA 1 76 PRO HB2 2.600 . 3.400 2.750 2.744 2.757 . 0 0 "[ . 1 . 2]" 2
83 1 77 TRP HA 1 77 TRP HB2 2.600 . 3.400 3.021 2.976 3.037 . 0 0 "[ . 1 . 2]" 2
84 1 77 TRP HA 1 77 TRP HB3 2.600 . 3.400 2.388 2.304 2.471 . 0 0 "[ . 1 . 2]" 2
85 1 78 ASN HA 1 78 ASN HB3 2.600 . 3.400 2.731 2.347 3.034 . 0 0 "[ . 1 . 2]" 2
86 1 78 ASN HA 1 78 ASN HB2 2.600 . 3.400 2.723 2.397 3.031 . 0 0 "[ . 1 . 2]" 2
87 1 79 GLY H 1 79 GLY QA 2.600 . 3.400 2.423 2.245 2.535 . 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 9
_Distance_constraint_stats_list.Viol_count 66
_Distance_constraint_stats_list.Viol_total 142.295
_Distance_constraint_stats_list.Viol_max 0.339
_Distance_constraint_stats_list.Viol_rms 0.0806
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0395
_Distance_constraint_stats_list.Viol_average_violations_only 0.1078
_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 21 CYS 0.287 0.059 8 0 "[ . 1 . 2]"
1 23 ASP 1.614 0.136 16 0 "[ . 1 . 2]"
1 28 LYS 1.614 0.136 16 0 "[ . 1 . 2]"
1 30 ARG 0.287 0.059 8 0 "[ . 1 . 2]"
1 40 CYS 0.068 0.027 4 0 "[ . 1 . 2]"
1 42 GLU 0.020 0.020 11 0 "[ . 1 . 2]"
1 45 LYS 0.020 0.020 11 0 "[ . 1 . 2]"
1 47 SER 0.068 0.027 4 0 "[ . 1 . 2]"
1 51 LYS 5.046 0.339 13 0 "[ . 1 . 2]"
1 53 CYS 0.079 0.058 15 0 "[ . 1 . 2]"
1 63 ASP 0.079 0.058 15 0 "[ . 1 . 2]"
1 65 CYS 5.046 0.339 13 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 21 CYS O 1 30 ARG H 2.000 . 2.500 2.491 2.304 2.559 0.059 8 0 "[ . 1 . 2]" 3
2 1 23 ASP H 1 28 LYS O 2.000 . 2.500 1.700 1.516 1.985 . 0 0 "[ . 1 . 2]" 3
3 1 23 ASP O 1 28 LYS H 2.000 . 2.500 2.581 2.540 2.636 0.136 16 0 "[ . 1 . 2]" 3
4 1 42 GLU H 1 45 LYS O 2.000 . 2.500 2.197 1.961 2.483 . 0 0 "[ . 1 . 2]" 3
5 1 42 GLU O 1 45 LYS H 2.000 . 2.500 2.164 1.852 2.520 0.020 11 0 "[ . 1 . 2]" 3
6 1 40 CYS O 1 47 SER H 2.000 . 2.500 1.870 1.473 2.518 0.027 4 0 "[ . 1 . 2]" 3
7 1 53 CYS H 1 63 ASP O 2.000 . 2.500 1.953 1.480 2.558 0.058 15 0 "[ . 1 . 2]" 3
8 1 51 LYS O 1 65 CYS H 2.000 . 2.500 1.588 1.468 1.869 0.032 10 0 "[ . 1 . 2]" 3
9 1 51 LYS H 1 65 CYS O 2.000 . 2.500 2.748 2.652 2.839 0.339 13 0 "[ . 1 . 2]" 3
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