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 |
|
|
393496 |
1qpu   |
4759 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1qpu
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 4
_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 3 LEU 0.000 0.000 . 0 "[ ]"
1 6 ASN 0.000 0.000 . 0 "[ ]"
1 7 MET 0.000 0.000 . 0 "[ ]"
1 40 ALA 0.000 0.000 . 0 "[ ]"
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 7 MET H 1 7 MET HG2 . . 5.000 2.697 2.697 2.697 . 0 0 "[ ]" 1
2 1 6 ASN H 1 7 MET HG2 . . 5.000 4.445 4.445 4.445 . 0 0 "[ ]" 1
3 1 3 LEU HG 1 7 MET HG2 . . 5.000 4.057 4.057 4.057 . 0 0 "[ ]" 1
4 1 7 MET HG2 1 40 ALA MB . . 5.000 3.722 3.722 3.722 . 0 0 "[ ]" 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 36
_Distance_constraint_stats_list.Viol_count 36
_Distance_constraint_stats_list.Viol_total 10.013
_Distance_constraint_stats_list.Viol_max 1.128
_Distance_constraint_stats_list.Viol_rms 0.1940
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2781
_Distance_constraint_stats_list.Viol_average_violations_only 0.2781
_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 8 GLU 0.195 0.120 1 0 "[ ]"
1 9 THR 0.559 0.335 1 0 "[ ]"
1 11 ASN 0.576 0.340 1 0 "[ ]"
1 12 ASP 0.589 0.228 1 0 "[ ]"
1 13 ASN 0.559 0.335 1 0 "[ ]"
1 15 LYS 0.576 0.340 1 0 "[ ]"
1 16 VAL 0.730 0.228 1 0 "[ ]"
1 20 ALA 0.335 0.169 1 0 "[ ]"
1 22 ASN 0.809 0.459 1 0 "[ ]"
1 23 ALA 0.435 0.221 1 0 "[ ]"
1 25 GLN 0.585 0.345 1 0 "[ ]"
1 26 VAL 1.304 0.459 1 0 "[ ]"
1 27 LYS 0.789 0.221 1 0 "[ ]"
1 29 ALA 0.585 0.345 1 0 "[ ]"
1 30 LEU 0.495 0.284 1 0 "[ ]"
1 31 THR 0.354 0.217 1 0 "[ ]"
1 32 LYS 0.386 0.224 1 0 "[ ]"
1 33 MET 0.392 0.216 1 0 "[ ]"
1 36 ALA 0.732 0.224 1 0 "[ ]"
1 37 ALA 0.392 0.216 1 0 "[ ]"
1 39 ASP 0.412 0.232 1 0 "[ ]"
1 40 ALA 0.346 0.210 1 0 "[ ]"
1 42 LYS 0.412 0.232 1 0 "[ ]"
1 68 LEU 0.276 0.178 1 0 "[ ]"
1 72 ILE 0.276 0.178 1 0 "[ ]"
1 86 GLU 1.835 1.128 1 1 [+]
1 89 ALA 1.835 1.128 1 1 [+]
1 91 ALA 0.779 0.471 1 0 "[ ]"
1 92 GLU 0.848 0.473 1 0 "[ ]"
1 94 LEU 0.779 0.471 1 0 "[ ]"
1 95 LYS 0.848 0.473 1 0 "[ ]"
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 8 GLU O 1 12 ASP N . . 2.700 2.820 2.820 2.820 0.120 1 0 "[ ]" 2
2 1 8 GLU O 1 12 ASP H . . 1.800 1.874 1.874 1.874 0.074 1 0 "[ ]" 2
3 1 9 THR O 1 13 ASN N . . 2.700 3.035 3.035 3.035 0.335 1 0 "[ ]" 2
4 1 9 THR O 1 13 ASN H . . 1.800 2.024 2.024 2.024 0.224 1 0 "[ ]" 2
5 1 11 ASN O 1 15 LYS N . . 2.700 2.935 2.935 2.935 0.235 1 0 "[ ]" 2
6 1 11 ASN O 1 15 LYS H . . 1.800 2.140 2.140 2.140 0.340 1 0 "[ ]" 2
7 1 12 ASP O 1 16 VAL N . . 2.700 2.867 2.867 2.867 0.167 1 0 "[ ]" 2
8 1 12 ASP O 1 16 VAL H . . 1.800 2.028 2.028 2.028 0.228 1 0 "[ ]" 2
9 1 16 VAL O 1 20 ALA N . . 2.700 2.866 2.866 2.866 0.166 1 0 "[ ]" 2
10 1 16 VAL O 1 20 ALA H . . 1.800 1.969 1.969 1.969 0.169 1 0 "[ ]" 2
11 1 22 ASN O 1 26 VAL N . . 2.700 3.159 3.159 3.159 0.459 1 0 "[ ]" 2
12 1 22 ASN O 1 26 VAL H . . 1.800 2.150 2.150 2.150 0.350 1 0 "[ ]" 2
13 1 23 ALA O 1 27 LYS N . . 2.700 2.921 2.921 2.921 0.221 1 0 "[ ]" 2
14 1 23 ALA O 1 27 LYS H . . 1.800 2.014 2.014 2.014 0.214 1 0 "[ ]" 2
15 1 25 GLN O 1 29 ALA N . . 2.700 3.045 3.045 3.045 0.345 1 0 "[ ]" 2
16 1 25 GLN O 1 29 ALA H . . 1.800 2.040 2.040 2.040 0.240 1 0 "[ ]" 2
17 1 26 VAL O 1 30 LEU N . . 2.700 2.984 2.984 2.984 0.284 1 0 "[ ]" 2
18 1 26 VAL O 1 30 LEU H . . 1.800 2.011 2.011 2.011 0.211 1 0 "[ ]" 2
19 1 27 LYS O 1 31 THR N . . 2.700 2.837 2.837 2.837 0.137 1 0 "[ ]" 2
20 1 27 LYS O 1 31 THR H . . 1.800 2.017 2.017 2.017 0.217 1 0 "[ ]" 2
21 1 32 LYS O 1 36 ALA N . . 2.700 2.924 2.924 2.924 0.224 1 0 "[ ]" 2
22 1 32 LYS O 1 36 ALA H . . 1.800 1.963 1.963 1.963 0.163 1 0 "[ ]" 2
23 1 33 MET O 1 37 ALA N . . 2.700 2.876 2.876 2.876 0.176 1 0 "[ ]" 2
24 1 33 MET O 1 37 ALA H . . 1.800 2.016 2.016 2.016 0.216 1 0 "[ ]" 2
25 1 36 ALA O 1 40 ALA N . . 2.700 2.910 2.910 2.910 0.210 1 0 "[ ]" 2
26 1 36 ALA O 1 40 ALA H . . 1.800 1.936 1.936 1.936 0.136 1 0 "[ ]" 2
27 1 39 ASP O 1 42 LYS N . . 2.700 2.880 2.880 2.880 0.180 1 0 "[ ]" 2
28 1 39 ASP O 1 42 LYS H . . 1.800 2.032 2.032 2.032 0.232 1 0 "[ ]" 2
29 1 68 LEU O 1 72 ILE N . . 2.700 2.798 2.798 2.798 0.098 1 0 "[ ]" 2
30 1 68 LEU O 1 72 ILE H . . 1.800 1.978 1.978 1.978 0.178 1 0 "[ ]" 2
31 1 86 GLU O 1 89 ALA N . . 2.700 3.407 3.407 3.407 0.707 1 1 [+] 2
32 1 86 GLU O 1 89 ALA H . . 1.800 2.928 2.928 2.928 1.128 1 1 [+] 2
33 1 91 ALA O 1 94 LEU N . . 2.700 3.008 3.008 3.008 0.308 1 0 "[ ]" 2
34 1 91 ALA O 1 94 LEU H . . 1.800 2.271 2.271 2.271 0.471 1 0 "[ ]" 2
35 1 92 GLU O 1 95 LYS N . . 2.700 3.075 3.075 3.075 0.375 1 0 "[ ]" 2
36 1 92 GLU O 1 95 LYS H . . 1.800 2.273 2.273 2.273 0.473 1 0 "[ ]" 2
stop_
save_
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