NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
625571 |
6cei   |
30406 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6cei
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 34
_Distance_constraint_stats_list.Viol_count 62
_Distance_constraint_stats_list.Viol_total 28.040
_Distance_constraint_stats_list.Viol_max 0.079
_Distance_constraint_stats_list.Viol_rms 0.0083
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0021
_Distance_constraint_stats_list.Viol_average_violations_only 0.0226
_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 2 ALA 0.010 0.010 16 0 "[ . 1 . 2]"
1 3 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 CYS 0.209 0.049 3 0 "[ . 1 . 2]"
1 9 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 ASP 0.400 0.044 6 0 "[ . 1 . 2]"
1 11 ASP 0.152 0.030 3 0 "[ . 1 . 2]"
1 12 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 ASP 0.400 0.044 6 0 "[ . 1 . 2]"
1 14 CYS 0.152 0.030 3 0 "[ . 1 . 2]"
1 15 CYS 0.101 0.031 3 0 "[ . 1 . 2]"
1 18 LEU 0.091 0.031 3 0 "[ . 1 . 2]"
1 19 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 VAL 0.540 0.079 5 0 "[ . 1 . 2]"
1 22 GLY 0.209 0.049 3 0 "[ . 1 . 2]"
1 23 ILE 0.540 0.079 5 0 "[ . 1 . 2]"
1 24 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 ALA 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 2 ALA H 1 13 ASP O 2.300 . 2.300 1.777 1.687 1.871 . 0 0 "[ . 1 . 2]" 1
2 1 2 ALA N 1 13 ASP O 3.300 . 3.300 2.740 2.650 2.831 . 0 0 "[ . 1 . 2]" 1
3 1 2 ALA O 1 15 CYS H 2.300 . 2.300 1.841 1.731 2.310 0.010 16 0 "[ . 1 . 2]" 1
4 1 2 ALA O 1 15 CYS N 3.300 . 3.300 2.806 2.701 3.252 . 0 0 "[ . 1 . 2]" 1
5 1 3 VAL H 1 6 GLU OE1 2.300 . 2.300 1.806 1.693 2.031 . 0 0 "[ . 1 . 2]" 1
6 1 3 VAL N 1 6 GLU OE1 3.300 . 3.300 2.775 2.668 2.997 . 0 0 "[ . 1 . 2]" 1
7 1 3 VAL O 1 6 GLU H 2.300 . 2.300 2.165 2.058 2.297 . 0 0 "[ . 1 . 2]" 1
8 1 3 VAL O 1 6 GLU N 3.300 . 3.300 3.090 2.989 3.205 . 0 0 "[ . 1 . 2]" 1
9 1 5 HIS H 1 24 CYS O 2.300 . 2.300 1.937 1.798 2.184 . 0 0 "[ . 1 . 2]" 1
10 1 5 HIS N 1 24 CYS O 3.300 . 3.300 2.901 2.781 3.108 . 0 0 "[ . 1 . 2]" 1
11 1 6 GLU O 1 24 CYS H 2.300 . 2.300 1.757 1.707 1.853 . 0 0 "[ . 1 . 2]" 1
12 1 6 GLU O 1 24 CYS N 3.300 . 3.300 2.711 2.669 2.791 . 0 0 "[ . 1 . 2]" 1
13 1 8 CYS H 1 22 GLY O 2.300 . 2.300 2.271 2.093 2.349 0.049 3 0 "[ . 1 . 2]" 1
14 1 8 CYS N 1 22 GLY O 3.300 . 3.300 3.207 3.041 3.293 . 0 0 "[ . 1 . 2]" 1
15 1 9 SER H 1 13 ASP OD1 2.300 . 2.300 1.784 1.672 2.070 . 0 0 "[ . 1 . 2]" 1
16 1 9 SER N 1 13 ASP OD1 3.300 . 3.300 2.741 2.634 2.983 . 0 0 "[ . 1 . 2]" 1
17 1 10 ASP O 1 13 ASP H 2.300 . 2.300 2.311 2.216 2.344 0.044 6 0 "[ . 1 . 2]" 1
18 1 10 ASP O 1 13 ASP N 3.300 . 3.300 3.145 3.096 3.192 . 0 0 "[ . 1 . 2]" 1
19 1 10 ASP OD1 1 12 TYR H 2.300 . 2.300 1.909 1.759 2.167 . 0 0 "[ . 1 . 2]" 1
20 1 10 ASP OD1 1 12 TYR N 3.300 . 3.300 2.813 2.662 2.954 . 0 0 "[ . 1 . 2]" 1
21 1 11 ASP O 1 14 CYS H 2.300 . 2.300 2.264 2.113 2.330 0.030 3 0 "[ . 1 . 2]" 1
22 1 11 ASP O 1 14 CYS N 3.300 . 3.300 3.170 2.998 3.258 . 0 0 "[ . 1 . 2]" 1
23 1 11 ASP OD1 1 20 CYS H 2.300 . 2.300 1.705 1.654 1.877 . 0 0 "[ . 1 . 2]" 1
24 1 11 ASP OD1 1 20 CYS N 3.300 . 3.300 2.676 2.627 2.830 . 0 0 "[ . 1 . 2]" 1
25 1 15 CYS O 1 18 LEU H 2.300 . 2.300 2.232 2.053 2.331 0.031 3 0 "[ . 1 . 2]" 1
26 1 15 CYS O 1 18 LEU N 3.300 . 3.300 3.146 2.984 3.253 . 0 0 "[ . 1 . 2]" 1
27 1 19 CYS H 1 25 ALA O 2.300 . 2.300 1.818 1.700 1.939 . 0 0 "[ . 1 . 2]" 1
28 1 19 CYS N 1 25 ALA O 3.300 . 3.300 2.788 2.682 2.894 . 0 0 "[ . 1 . 2]" 1
29 1 19 CYS O 1 25 ALA H 2.300 . 2.300 2.047 1.939 2.205 . 0 0 "[ . 1 . 2]" 1
30 1 19 CYS O 1 25 ALA N 3.300 . 3.300 3.012 2.913 3.177 . 0 0 "[ . 1 . 2]" 1
31 1 21 VAL H 1 23 ILE O 2.300 . 2.300 1.969 1.876 2.077 . 0 0 "[ . 1 . 2]" 1
32 1 21 VAL N 1 23 ILE O 3.300 . 3.300 2.930 2.838 3.025 . 0 0 "[ . 1 . 2]" 1
33 1 21 VAL O 1 23 ILE H 2.300 . 2.300 2.230 1.849 2.379 0.079 5 0 "[ . 1 . 2]" 1
34 1 21 VAL O 1 23 ILE N 3.300 . 3.300 3.099 2.763 3.231 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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