NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
562533 |
2m75   |
19210 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m75
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 2.022 2.019 2.026 . 0 0 "[ . 1 . 2]" 1
2 1 14 CYS SG 1 22 CYS SG 2.020 . 2.120 2.020 2.018 2.022 . 0 0 "[ . 1 . 2]" 1
3 1 21 CYS SG 1 44 CYS SG 2.020 . 2.120 2.019 2.017 2.021 . 0 0 "[ . 1 . 2]" 1
4 1 35 CYS SG 1 41 CYS SG 2.020 . 2.120 2.020 2.014 2.024 . 0 0 "[ . 1 . 2]" 1
5 1 40 CYS SG 1 65 CYS SG 2.020 . 2.120 2.019 2.017 2.022 . 0 0 "[ . 1 . 2]" 1
6 1 53 CYS SG 1 72 CYS SG 2.020 . 2.120 2.017 2.012 2.022 . 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 76
_Distance_constraint_stats_list.Viol_count 6
_Distance_constraint_stats_list.Viol_total 5.223
_Distance_constraint_stats_list.Viol_max 0.102
_Distance_constraint_stats_list.Viol_rms 0.0033
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0002
_Distance_constraint_stats_list.Viol_average_violations_only 0.0435
_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 0.261 0.102 6 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 TYR 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 2.734 2.574 2.758 . 0 0 "[ . 1 . 2]" 2
2 1 50 GLY H 1 50 GLY HA3 2.600 . 3.400 2.901 2.893 2.941 . 0 0 "[ . 1 . 2]" 2
3 1 58 GLY H 1 58 GLY HA3 2.600 . 3.400 2.966 2.850 2.988 . 0 0 "[ . 1 . 2]" 2
4 1 58 GLY H 1 58 GLY HA2 2.600 . 3.400 2.608 2.361 2.660 . 0 0 "[ . 1 . 2]" 2
5 1 67 GLY H 1 67 GLY QA 2.600 . 3.400 2.295 2.237 2.389 . 0 0 "[ . 1 . 2]" 2
6 1 19 ASN H 1 19 ASN HA 2.600 . 3.400 2.933 2.883 2.984 . 0 0 "[ . 1 . 2]" 2
7 1 24 ALA H 1 24 ALA HA 2.600 . 3.400 2.893 2.856 2.924 . 0 0 "[ . 1 . 2]" 2
8 1 27 CYS H 1 27 CYS HA 2.600 . 3.400 2.363 2.346 2.385 . 0 0 "[ . 1 . 2]" 2
9 1 33 ALA H 1 33 ALA HA 2.600 . 3.400 2.915 2.874 2.993 . 0 0 "[ . 1 . 2]" 2
10 1 35 CYS H 1 35 CYS HA 2.600 . 3.400 2.943 2.883 2.989 . 0 0 "[ . 1 . 2]" 2
11 1 39 LEU HA 1 41 CYS H 4.200 2.400 6.000 3.930 3.573 4.423 . 0 0 "[ . 1 . 2]" 2
12 1 43 GLN H 1 43 GLN HA 2.600 . 3.400 2.347 2.338 2.363 . 0 0 "[ . 1 . 2]" 2
13 1 44 CYS H 1 44 CYS HA 2.600 . 3.400 2.340 2.334 2.351 . 0 0 "[ . 1 . 2]" 2
14 1 48 ARG H 1 48 ARG HA 2.600 . 3.400 2.962 2.881 2.993 . 0 0 "[ . 1 . 2]" 2
15 1 51 LYS H 1 51 LYS HA 2.600 . 3.400 2.972 2.896 2.991 . 0 0 "[ . 1 . 2]" 2
16 1 56 ALA H 1 56 ALA HA 2.600 . 3.400 2.921 2.773 2.993 . 0 0 "[ . 1 . 2]" 2
17 1 57 ARG H 1 57 ARG HA 2.600 . 3.400 2.951 2.888 2.994 . 0 0 "[ . 1 . 2]" 2
18 1 59 ASP H 1 59 ASP HA 2.600 . 3.400 2.804 2.328 2.952 . 0 0 "[ . 1 . 2]" 2
19 1 60 TRP H 1 60 TRP HE3 4.200 2.400 6.000 4.270 2.709 4.933 . 0 0 "[ . 1 . 2]" 2
20 1 60 TRP H 1 60 TRP HD1 4.200 2.400 6.000 3.057 2.298 4.956 0.102 6 0 "[ . 1 . 2]" 2
21 1 74 ARG H 1 74 ARG HA 2.600 . 3.400 2.974 2.956 2.994 . 0 0 "[ . 1 . 2]" 2
22 1 75 TYR H 1 75 TYR HA 2.600 . 3.400 2.966 2.900 2.994 . 0 0 "[ . 1 . 2]" 2
23 1 11 GLU HA 1 11 GLU HB3 2.600 . 3.400 2.588 2.326 2.866 . 0 0 "[ . 1 . 2]" 2
24 1 11 GLU HA 1 11 GLU HB2 2.600 . 3.400 2.777 2.455 3.035 . 0 0 "[ . 1 . 2]" 2
25 1 12 CYS HA 1 12 CYS HB3 2.600 . 3.400 2.801 2.534 3.035 . 0 0 "[ . 1 . 2]" 2
26 1 14 CYS HA 1 14 CYS HB3 2.600 . 3.400 2.524 2.368 2.962 . 0 0 "[ . 1 . 2]" 2
27 1 15 SER HA 1 15 SER HB3 2.600 . 3.400 2.639 2.249 3.035 . 0 0 "[ . 1 . 2]" 2
28 1 15 SER HA 1 15 SER HB2 2.600 . 3.400 2.692 2.259 3.033 . 0 0 "[ . 1 . 2]" 2
29 1 16 SER HA 1 16 SER HB3 2.600 . 3.400 2.596 2.248 3.022 . 0 0 "[ . 1 . 2]" 2
30 1 16 SER HA 1 16 SER HB2 2.600 . 3.400 2.931 2.569 3.032 . 0 0 "[ . 1 . 2]" 2
31 1 17 PRO HA 1 17 PRO HB3 2.600 . 3.400 2.306 2.303 2.309 . 0 0 "[ . 1 . 2]" 2
32 1 18 GLU HA 1 18 GLU QB 2.600 . 3.400 2.442 2.181 2.548 . 0 0 "[ . 1 . 2]" 2
33 1 20 PRO HA 1 20 PRO HB3 2.600 . 3.400 2.305 2.301 2.308 . 0 0 "[ . 1 . 2]" 2
34 1 21 CYS HA 1 21 CYS HB3 2.600 . 3.400 2.867 2.518 3.018 . 0 0 "[ . 1 . 2]" 2
35 1 23 ASP HA 1 23 ASP HB3 2.600 . 3.400 3.000 2.972 3.018 . 0 0 "[ . 1 . 2]" 2
36 1 23 ASP HA 1 23 ASP HB2 2.600 . 3.400 2.640 2.584 2.699 . 0 0 "[ . 1 . 2]" 2
37 1 26 THR HA 1 26 THR HB 2.600 . 3.400 2.403 2.273 2.510 . 0 0 "[ . 1 . 2]" 2
38 1 27 CYS HA 1 27 CYS HB3 2.600 . 3.400 2.795 2.274 3.036 . 0 0 "[ . 1 . 2]" 2
39 1 27 CYS HA 1 27 CYS HB2 2.600 . 3.400 2.617 2.478 2.732 . 0 0 "[ . 1 . 2]" 2
40 1 28 LYS HA 1 28 LYS HB3 2.600 . 3.400 2.514 2.361 2.711 . 0 0 "[ . 1 . 2]" 2
41 1 31 PRO HA 1 31 PRO HB3 2.600 . 3.400 2.305 2.299 2.309 . 0 0 "[ . 1 . 2]" 2
42 1 31 PRO HA 1 31 PRO HB2 2.600 . 3.400 2.748 2.744 2.752 . 0 0 "[ . 1 . 2]" 2
43 1 34 GLN HA 1 34 GLN HB2 2.600 . 3.400 2.869 2.348 3.028 . 0 0 "[ . 1 . 2]" 2
44 1 35 CYS HA 1 35 CYS HB3 2.600 . 3.400 2.737 2.346 2.999 . 0 0 "[ . 1 . 2]" 2
45 1 35 CYS HA 1 35 CYS HB2 2.600 . 3.400 2.383 2.250 2.607 . 0 0 "[ . 1 . 2]" 2
46 1 39 LEU HA 1 39 LEU HB3 2.600 . 3.400 2.650 2.430 2.996 . 0 0 "[ . 1 . 2]" 2
47 1 39 LEU HA 1 39 LEU HB2 2.600 . 3.400 2.977 2.650 3.036 . 0 0 "[ . 1 . 2]" 2
48 1 42 GLU HA 1 42 GLU HB3 2.600 . 3.400 2.665 2.343 3.038 . 0 0 "[ . 1 . 2]" 2
49 1 42 GLU HA 1 42 GLU HB2 2.600 . 3.400 2.867 2.398 3.037 . 0 0 "[ . 1 . 2]" 2
50 1 47 SER HA 1 47 SER HB3 2.600 . 3.400 2.470 2.325 2.746 . 0 0 "[ . 1 . 2]" 2
51 1 47 SER HA 1 47 SER HB2 2.600 . 3.400 2.923 2.280 3.038 . 0 0 "[ . 1 . 2]" 2
52 1 48 ARG HA 1 48 ARG HB3 2.600 . 3.400 2.604 2.321 2.997 . 0 0 "[ . 1 . 2]" 2
53 1 48 ARG HA 1 48 ARG HB2 2.600 . 3.400 2.937 2.530 3.038 . 0 0 "[ . 1 . 2]" 2
54 1 51 LYS HA 1 51 LYS QB 2.600 . 3.400 2.276 2.189 2.313 . 0 0 "[ . 1 . 2]" 2
55 1 52 ILE HA 1 52 ILE HB 2.600 . 3.400 2.601 2.382 2.965 . 0 0 "[ . 1 . 2]" 2
56 1 53 CYS HA 1 53 CYS HB3 2.600 . 3.400 2.404 2.260 2.858 . 0 0 "[ . 1 . 2]" 2
57 1 53 CYS HA 1 53 CYS HB2 2.600 . 3.400 2.601 2.508 2.964 . 0 0 "[ . 1 . 2]" 2
58 1 54 ARG HA 1 54 ARG QB 2.600 . 3.400 2.477 2.308 2.545 . 0 0 "[ . 1 . 2]" 2
59 1 55 ILE HA 1 55 ILE HB 2.600 . 3.400 2.495 2.386 2.571 . 0 0 "[ . 1 . 2]" 2
60 1 57 ARG HA 1 57 ARG HB3 2.600 . 3.400 2.413 2.287 2.550 . 0 0 "[ . 1 . 2]" 2
61 1 57 ARG HA 1 57 ARG HB2 2.600 . 3.400 2.973 2.616 3.035 . 0 0 "[ . 1 . 2]" 2
62 1 59 ASP HA 1 59 ASP HB3 2.600 . 3.400 2.779 2.525 2.952 . 0 0 "[ . 1 . 2]" 2
63 1 59 ASP HA 1 59 ASP HB2 2.600 . 3.400 2.837 2.401 3.019 . 0 0 "[ . 1 . 2]" 2
64 1 61 ASN HA 1 61 ASN HB3 2.600 . 3.400 2.597 2.327 2.953 . 0 0 "[ . 1 . 2]" 2
65 1 61 ASN HA 1 61 ASN HB2 2.600 . 3.400 2.928 2.580 3.036 . 0 0 "[ . 1 . 2]" 2
66 1 62 ASP HA 1 62 ASP HB3 2.600 . 3.400 2.380 2.300 2.634 . 0 0 "[ . 1 . 2]" 2
67 1 62 ASP HA 1 62 ASP HB2 2.600 . 3.400 2.910 2.463 3.035 . 0 0 "[ . 1 . 2]" 2
68 1 63 ASP HA 1 63 ASP HB3 2.600 . 3.400 2.694 2.377 3.031 . 0 0 "[ . 1 . 2]" 2
69 1 63 ASP HA 1 63 ASP HB2 2.600 . 3.400 2.861 2.524 3.032 . 0 0 "[ . 1 . 2]" 2
70 1 64 ARG HA 1 64 ARG HB2 2.600 . 3.400 2.932 2.557 3.036 . 0 0 "[ . 1 . 2]" 2
71 1 69 SER HA 1 69 SER HB2 2.600 . 3.400 2.729 2.319 3.034 . 0 0 "[ . 1 . 2]" 2
72 1 71 ASP HA 1 71 ASP HB3 2.600 . 3.400 2.462 2.322 2.657 . 0 0 "[ . 1 . 2]" 2
73 1 71 ASP HA 1 71 ASP HB2 2.600 . 3.400 3.022 2.995 3.037 . 0 0 "[ . 1 . 2]" 2
74 1 73 PRO HA 1 73 PRO HB3 2.600 . 3.400 2.304 2.301 2.307 . 0 0 "[ . 1 . 2]" 2
75 1 75 TYR HA 1 75 TYR HB3 2.600 . 3.400 2.403 2.295 2.734 . 0 0 "[ . 1 . 2]" 2
76 1 75 TYR HA 1 75 TYR HB2 2.600 . 3.400 2.998 2.699 3.035 . 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 70
_Distance_constraint_stats_list.Viol_total 102.117
_Distance_constraint_stats_list.Viol_max 0.258
_Distance_constraint_stats_list.Viol_rms 0.0525
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0284
_Distance_constraint_stats_list.Viol_average_violations_only 0.0729
_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 0.344 0.068 7 0 "[ . 1 . 2]"
1 23 ASP 1.414 0.115 17 0 "[ . 1 . 2]"
1 28 LYS 1.414 0.115 17 0 "[ . 1 . 2]"
1 30 ARG 0.344 0.068 7 0 "[ . 1 . 2]"
1 40 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 GLU 0.081 0.020 7 0 "[ . 1 . 2]"
1 45 LYS 0.081 0.020 7 0 "[ . 1 . 2]"
1 47 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 51 LYS 3.166 0.258 1 0 "[ . 1 . 2]"
1 53 CYS 0.100 0.028 17 0 "[ . 1 . 2]"
1 63 ASP 0.100 0.028 17 0 "[ . 1 . 2]"
1 65 CYS 3.166 0.258 1 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 2.460 2.045 2.568 0.068 7 0 "[ . 1 . 2]" 3
2 1 23 ASP H 1 28 LYS O 2.000 . 2.500 1.726 1.487 2.522 0.022 7 0 "[ . 1 . 2]" 3
3 1 23 ASP O 1 28 LYS H 2.000 . 2.500 2.569 2.518 2.615 0.115 17 0 "[ . 1 . 2]" 3
4 1 42 GLU H 1 45 LYS O 2.000 . 2.500 2.343 1.917 2.520 0.020 7 0 "[ . 1 . 2]" 3
5 1 42 GLU O 1 45 LYS H 2.000 . 2.500 2.214 1.902 2.513 0.013 20 0 "[ . 1 . 2]" 3
6 1 40 CYS O 1 47 SER H 2.000 . 2.500 1.960 1.566 2.417 . 0 0 "[ . 1 . 2]" 3
7 1 53 CYS H 1 63 ASP O 2.000 . 2.500 2.171 1.517 2.528 0.028 17 0 "[ . 1 . 2]" 3
8 1 51 LYS O 1 65 CYS H 2.000 . 2.500 1.696 1.468 1.950 0.032 9 0 "[ . 1 . 2]" 3
9 1 51 LYS H 1 65 CYS O 2.000 . 2.500 2.654 2.603 2.758 0.258 1 0 "[ . 1 . 2]" 3
stop_
save_
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