NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
562555 |
2m7f   |
19211 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m7f
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 2.024 2.021 2.027 . 0 0 "[ . 1 . 2]" 1
2 1 14 CYS SG 1 22 CYS SG 2.020 . 2.120 2.020 2.018 2.024 . 0 0 "[ . 1 . 2]" 1
3 1 21 CYS SG 1 44 CYS SG 2.020 . 2.120 2.017 1.991 2.022 . 0 0 "[ . 1 . 2]" 1
4 1 35 CYS SG 1 41 CYS SG 2.020 . 2.120 2.019 2.013 2.024 . 0 0 "[ . 1 . 2]" 1
5 1 40 CYS SG 1 65 CYS SG 2.020 . 2.120 2.017 2.014 2.020 . 0 0 "[ . 1 . 2]" 1
6 1 53 CYS SG 1 72 CYS SG 2.020 . 2.120 2.017 2.013 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 82
_Distance_constraint_stats_list.Viol_count 1
_Distance_constraint_stats_list.Viol_total 0.940
_Distance_constraint_stats_list.Viol_max 0.047
_Distance_constraint_stats_list.Viol_rms 0.0012
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0470
_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 0.047 0.047 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 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 77 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 78 TYR 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 2.733 2.548 2.762 . 0 0 "[ . 1 . 2]" 2
2 1 50 GLY H 1 50 GLY HA3 2.600 . 3.400 2.894 2.889 2.899 . 0 0 "[ . 1 . 2]" 2
3 1 58 GLY H 1 58 GLY HA3 2.600 . 3.400 2.969 2.962 2.992 . 0 0 "[ . 1 . 2]" 2
4 1 58 GLY H 1 58 GLY HA2 2.600 . 3.400 2.627 2.405 2.663 . 0 0 "[ . 1 . 2]" 2
5 1 67 GLY H 1 67 GLY QA 2.600 . 3.400 2.319 2.275 2.402 . 0 0 "[ . 1 . 2]" 2
6 1 19 ASN H 1 19 ASN HA 2.600 . 3.400 2.929 2.881 2.982 . 0 0 "[ . 1 . 2]" 2
7 1 24 ALA H 1 24 ALA HA 2.600 . 3.400 2.888 2.854 2.927 . 0 0 "[ . 1 . 2]" 2
8 1 27 CYS H 1 27 CYS HA 2.600 . 3.400 2.366 2.344 2.383 . 0 0 "[ . 1 . 2]" 2
9 1 33 ALA H 1 33 ALA HA 2.600 . 3.400 2.934 2.876 2.993 . 0 0 "[ . 1 . 2]" 2
10 1 35 CYS H 1 35 CYS HA 2.600 . 3.400 2.944 2.881 2.990 . 0 0 "[ . 1 . 2]" 2
11 1 39 LEU HA 1 41 CYS H 4.200 2.400 6.000 4.004 3.624 4.862 . 0 0 "[ . 1 . 2]" 2
12 1 43 GLN H 1 43 GLN HA 2.600 . 3.400 2.346 2.338 2.354 . 0 0 "[ . 1 . 2]" 2
13 1 44 CYS H 1 44 CYS HA 2.600 . 3.400 2.345 2.332 2.358 . 0 0 "[ . 1 . 2]" 2
14 1 48 ARG H 1 48 ARG HA 2.600 . 3.400 2.969 2.926 2.993 . 0 0 "[ . 1 . 2]" 2
15 1 51 LYS H 1 51 LYS HA 2.600 . 3.400 2.984 2.943 3.008 . 0 0 "[ . 1 . 2]" 2
16 1 56 ALA H 1 56 ALA HA 2.600 . 3.400 2.895 2.779 2.992 . 0 0 "[ . 1 . 2]" 2
17 1 57 ARG H 1 57 ARG HA 2.600 . 3.400 2.922 2.889 2.991 . 0 0 "[ . 1 . 2]" 2
18 1 59 ASP H 1 59 ASP HA 2.600 . 3.400 2.835 2.351 2.973 . 0 0 "[ . 1 . 2]" 2
19 1 60 TRP H 1 60 TRP HE3 4.200 2.400 6.000 4.192 2.428 4.901 . 0 0 "[ . 1 . 2]" 2
20 1 60 TRP H 1 60 TRP HD1 4.200 2.400 6.000 2.954 2.353 4.223 0.047 13 0 "[ . 1 . 2]" 2
21 1 74 ARG H 1 74 ARG HA 2.600 . 3.400 2.954 2.903 2.993 . 0 0 "[ . 1 . 2]" 2
22 1 75 ASN H 1 75 ASN HA 2.600 . 3.400 2.984 2.944 2.994 . 0 0 "[ . 1 . 2]" 2
23 1 76 GLY H 1 76 GLY HA2 2.600 . 3.400 2.911 2.833 2.993 . 0 0 "[ . 1 . 2]" 2
24 1 77 LEU H 1 77 LEU HA 2.600 . 3.400 2.973 2.902 2.994 . 0 0 "[ . 1 . 2]" 2
25 1 78 TYR H 1 78 TYR HA 2.600 . 3.400 2.974 2.917 2.993 . 0 0 "[ . 1 . 2]" 2
26 1 79 GLY H 1 79 GLY HA3 2.600 . 3.400 2.654 2.346 2.993 . 0 0 "[ . 1 . 2]" 2
27 1 79 GLY H 1 79 GLY HA2 2.600 . 3.400 2.789 2.347 2.989 . 0 0 "[ . 1 . 2]" 2
28 1 11 GLU HA 1 11 GLU HB3 2.600 . 3.400 2.709 2.351 3.029 . 0 0 "[ . 1 . 2]" 2
29 1 11 GLU HA 1 11 GLU HB2 2.600 . 3.400 2.778 2.420 3.031 . 0 0 "[ . 1 . 2]" 2
30 1 12 CYS HA 1 12 CYS HB3 2.600 . 3.400 2.748 2.536 3.035 . 0 0 "[ . 1 . 2]" 2
31 1 14 CYS HA 1 14 CYS HB3 2.600 . 3.400 2.560 2.380 3.013 . 0 0 "[ . 1 . 2]" 2
32 1 15 SER HA 1 15 SER HB3 2.600 . 3.400 2.621 2.248 3.035 . 0 0 "[ . 1 . 2]" 2
33 1 15 SER HA 1 15 SER HB2 2.600 . 3.400 2.690 2.276 3.025 . 0 0 "[ . 1 . 2]" 2
34 1 16 SER HA 1 16 SER HB3 2.600 . 3.400 2.545 2.248 3.033 . 0 0 "[ . 1 . 2]" 2
35 1 16 SER HA 1 16 SER HB2 2.600 . 3.400 2.883 2.468 3.028 . 0 0 "[ . 1 . 2]" 2
36 1 17 PRO HA 1 17 PRO HB3 2.600 . 3.400 2.307 2.305 2.310 . 0 0 "[ . 1 . 2]" 2
37 1 18 GLU HA 1 18 GLU QB 2.600 . 3.400 2.435 2.196 2.548 . 0 0 "[ . 1 . 2]" 2
38 1 20 PRO HA 1 20 PRO HB3 2.600 . 3.400 2.305 2.300 2.309 . 0 0 "[ . 1 . 2]" 2
39 1 21 CYS HA 1 21 CYS HB3 2.600 . 3.400 2.802 2.436 3.017 . 0 0 "[ . 1 . 2]" 2
40 1 23 ASP HA 1 23 ASP HB3 2.600 . 3.400 3.002 2.970 3.032 . 0 0 "[ . 1 . 2]" 2
41 1 23 ASP HA 1 23 ASP HB2 2.600 . 3.400 2.633 2.530 2.698 . 0 0 "[ . 1 . 2]" 2
42 1 26 THR HA 1 26 THR HB 2.600 . 3.400 2.422 2.303 2.557 . 0 0 "[ . 1 . 2]" 2
43 1 27 CYS HA 1 27 CYS HB3 2.600 . 3.400 2.652 2.292 3.037 . 0 0 "[ . 1 . 2]" 2
44 1 27 CYS HA 1 27 CYS HB2 2.600 . 3.400 2.633 2.474 2.727 . 0 0 "[ . 1 . 2]" 2
45 1 28 LYS HA 1 28 LYS HB3 2.600 . 3.400 2.495 2.299 2.667 . 0 0 "[ . 1 . 2]" 2
46 1 31 PRO HA 1 31 PRO HB3 2.600 . 3.400 2.304 2.295 2.312 . 0 0 "[ . 1 . 2]" 2
47 1 31 PRO HA 1 31 PRO HB2 2.600 . 3.400 2.748 2.745 2.751 . 0 0 "[ . 1 . 2]" 2
48 1 34 GLN HA 1 34 GLN HB2 2.600 . 3.400 2.902 2.729 3.032 . 0 0 "[ . 1 . 2]" 2
49 1 35 CYS HA 1 35 CYS HB3 2.600 . 3.400 2.747 2.308 3.027 . 0 0 "[ . 1 . 2]" 2
50 1 35 CYS HA 1 35 CYS HB2 2.600 . 3.400 2.396 2.255 2.667 . 0 0 "[ . 1 . 2]" 2
51 1 39 LEU HA 1 39 LEU HB3 2.600 . 3.400 2.753 2.320 2.941 . 0 0 "[ . 1 . 2]" 2
52 1 39 LEU HA 1 39 LEU HB2 2.600 . 3.400 2.912 2.763 3.031 . 0 0 "[ . 1 . 2]" 2
53 1 42 GLU HA 1 42 GLU HB3 2.600 . 3.400 2.751 2.278 3.035 . 0 0 "[ . 1 . 2]" 2
54 1 42 GLU HA 1 42 GLU HB2 2.600 . 3.400 2.737 2.403 3.036 . 0 0 "[ . 1 . 2]" 2
55 1 47 SER HA 1 47 SER HB3 2.600 . 3.400 2.436 2.261 2.900 . 0 0 "[ . 1 . 2]" 2
56 1 47 SER HA 1 47 SER HB2 2.600 . 3.400 2.967 2.488 3.036 . 0 0 "[ . 1 . 2]" 2
57 1 48 ARG HA 1 48 ARG HB3 2.600 . 3.400 2.623 2.389 2.866 . 0 0 "[ . 1 . 2]" 2
58 1 48 ARG HA 1 48 ARG HB2 2.600 . 3.400 2.882 2.401 3.035 . 0 0 "[ . 1 . 2]" 2
59 1 51 LYS HA 1 51 LYS QB 2.600 . 3.400 2.231 2.175 2.424 . 0 0 "[ . 1 . 2]" 2
60 1 52 ILE HA 1 52 ILE HB 2.600 . 3.400 2.707 2.372 2.987 . 0 0 "[ . 1 . 2]" 2
61 1 53 CYS HA 1 53 CYS HB3 2.600 . 3.400 2.356 2.255 2.579 . 0 0 "[ . 1 . 2]" 2
62 1 53 CYS HA 1 53 CYS HB2 2.600 . 3.400 2.636 2.519 3.012 . 0 0 "[ . 1 . 2]" 2
63 1 54 ARG HA 1 54 ARG QB 2.600 . 3.400 2.513 2.352 2.545 . 0 0 "[ . 1 . 2]" 2
64 1 55 ILE HA 1 55 ILE HB 2.600 . 3.400 2.631 2.465 2.952 . 0 0 "[ . 1 . 2]" 2
65 1 57 ARG HA 1 57 ARG HB3 2.600 . 3.400 2.536 2.353 2.960 . 0 0 "[ . 1 . 2]" 2
66 1 57 ARG HA 1 57 ARG HB2 2.600 . 3.400 3.004 2.729 3.035 . 0 0 "[ . 1 . 2]" 2
67 1 59 ASP HA 1 59 ASP HB3 2.600 . 3.400 2.778 2.483 2.974 . 0 0 "[ . 1 . 2]" 2
68 1 59 ASP HA 1 59 ASP HB2 2.600 . 3.400 2.841 2.429 3.007 . 0 0 "[ . 1 . 2]" 2
69 1 61 ASN HA 1 61 ASN HB3 2.600 . 3.400 2.738 2.408 3.017 . 0 0 "[ . 1 . 2]" 2
70 1 61 ASN HA 1 61 ASN HB2 2.600 . 3.400 2.869 2.404 3.030 . 0 0 "[ . 1 . 2]" 2
71 1 62 ASP HA 1 62 ASP HB3 2.600 . 3.400 2.422 2.299 2.595 . 0 0 "[ . 1 . 2]" 2
72 1 62 ASP HA 1 62 ASP HB2 2.600 . 3.400 3.005 2.694 3.035 . 0 0 "[ . 1 . 2]" 2
73 1 63 ASP HA 1 63 ASP HB3 2.600 . 3.400 2.510 2.342 3.026 . 0 0 "[ . 1 . 2]" 2
74 1 63 ASP HA 1 63 ASP HB2 2.600 . 3.400 2.991 2.551 3.036 . 0 0 "[ . 1 . 2]" 2
75 1 64 ARG HA 1 64 ARG HB2 2.600 . 3.400 2.965 2.603 3.036 . 0 0 "[ . 1 . 2]" 2
76 1 69 SER HA 1 69 SER HB2 2.600 . 3.400 2.663 2.278 3.031 . 0 0 "[ . 1 . 2]" 2
77 1 71 ASP HA 1 71 ASP HB3 2.600 . 3.400 2.675 2.367 3.029 . 0 0 "[ . 1 . 2]" 2
78 1 71 ASP HA 1 71 ASP HB2 2.600 . 3.400 2.838 2.400 3.038 . 0 0 "[ . 1 . 2]" 2
79 1 73 PRO HA 1 73 PRO HB3 2.600 . 3.400 2.308 2.301 2.314 . 0 0 "[ . 1 . 2]" 2
80 1 76 GLY H 1 76 GLY HA3 2.600 . 3.400 2.392 2.346 2.609 . 0 0 "[ . 1 . 2]" 2
81 1 78 TYR HA 1 78 TYR HB3 2.600 . 3.400 2.381 2.274 2.551 . 0 0 "[ . 1 . 2]" 2
82 1 78 TYR HA 1 78 TYR HB2 2.600 . 3.400 2.902 2.576 3.036 . 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 75
_Distance_constraint_stats_list.Viol_total 143.235
_Distance_constraint_stats_list.Viol_max 0.380
_Distance_constraint_stats_list.Viol_rms 0.0795
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0398
_Distance_constraint_stats_list.Viol_average_violations_only 0.0955
_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 0.260 0.047 10 0 "[ . 1 . 2]"
1 23 ASP 1.893 0.148 8 0 "[ . 1 . 2]"
1 28 LYS 1.893 0.148 8 0 "[ . 1 . 2]"
1 30 ARG 0.260 0.047 10 0 "[ . 1 . 2]"
1 40 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 GLU 0.093 0.034 14 0 "[ . 1 . 2]"
1 45 LYS 0.093 0.034 14 0 "[ . 1 . 2]"
1 47 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 51 LYS 4.851 0.380 15 0 "[ . 1 . 2]"
1 53 CYS 0.064 0.027 5 0 "[ . 1 . 2]"
1 63 ASP 0.064 0.027 5 0 "[ . 1 . 2]"
1 65 CYS 4.851 0.380 15 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 2.478 2.304 2.547 0.047 10 0 "[ . 1 . 2]" 3
2 1 23 ASP H 1 28 LYS O 2.000 . 2.500 1.665 1.474 2.021 0.026 6 0 "[ . 1 . 2]" 3
3 1 23 ASP O 1 28 LYS H 2.000 . 2.500 2.591 2.515 2.648 0.148 8 0 "[ . 1 . 2]" 3
4 1 42 GLU H 1 45 LYS O 2.000 . 2.500 2.183 1.700 2.534 0.034 14 0 "[ . 1 . 2]" 3
5 1 42 GLU O 1 45 LYS H 2.000 . 2.500 2.104 1.782 2.509 0.009 15 0 "[ . 1 . 2]" 3
6 1 40 CYS O 1 47 SER H 2.000 . 2.500 1.902 1.603 2.389 . 0 0 "[ . 1 . 2]" 3
7 1 53 CYS H 1 63 ASP O 2.000 . 2.500 2.118 1.473 2.517 0.027 5 0 "[ . 1 . 2]" 3
8 1 51 LYS O 1 65 CYS H 2.000 . 2.500 1.595 1.471 1.888 0.029 16 0 "[ . 1 . 2]" 3
9 1 51 LYS H 1 65 CYS O 2.000 . 2.500 2.737 2.632 2.880 0.380 15 0 "[ . 1 . 2]" 3
stop_
save_
Contact the webmaster for help, if required. Saturday, May 11, 2024 5:17:58 AM GMT (wattos1)