NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
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380262 |
1id6   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1id6
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 59
_Distance_constraint_stats_list.Viol_count 55
_Distance_constraint_stats_list.Viol_total 40.477
_Distance_constraint_stats_list.Viol_max 0.511
_Distance_constraint_stats_list.Viol_rms 0.0372
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0057
_Distance_constraint_stats_list.Viol_average_violations_only 0.0669
_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 1 SER 0.000 0.000 . 0 "[ . 1 ]"
1 2 VAL 0.530 0.104 8 0 "[ . 1 ]"
1 3 GLN 0.272 0.064 8 0 "[ . 1 ]"
1 4 ALA 0.906 0.361 5 0 "[ . 1 ]"
1 5 ARG 0.000 0.000 . 0 "[ . 1 ]"
1 6 TRP 0.051 0.051 6 0 "[ . 1 ]"
1 7 GLU 0.000 0.000 . 0 "[ . 1 ]"
1 9 ALA 0.000 0.000 . 0 "[ . 1 ]"
1 10 PHE 1.960 0.511 11 1 "[ . 1+]"
1 11 ASP 0.176 0.061 4 0 "[ . 1 ]"
1 12 LEU 1.174 0.511 11 1 "[ . 1+]"
1 13 ASP 0.090 0.020 4 0 "[ . 1 ]"
1 14 LEU 1.134 0.347 3 0 "[ . 1 ]"
1 15 TYR 1.066 0.347 3 0 "[ . 1 ]"
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 1 SER HA 1 2 VAL H . . 4.000 2.554 2.162 3.093 . 0 0 "[ . 1 ]" 1
2 1 1 SER HA 1 2 VAL HB . . 6.000 4.383 3.817 5.013 . 0 0 "[ . 1 ]" 1
3 1 1 SER HA 1 3 GLN H . . 6.000 5.011 4.919 5.044 . 0 0 "[ . 1 ]" 1
4 1 1 SER QB 1 2 VAL H . . 7.000 3.421 2.145 4.046 . 0 0 "[ . 1 ]" 1
5 1 1 SER QB 1 3 GLN H . . 7.000 5.077 4.487 5.347 . 0 0 "[ . 1 ]" 1
6 1 2 VAL H 1 3 GLN H . . 6.000 3.661 2.650 4.358 . 0 0 "[ . 1 ]" 1
7 1 2 VAL H 1 12 LEU QD . . 8.000 2.896 1.796 4.086 0.104 8 0 "[ . 1 ]" 1
8 1 2 VAL HB 1 3 GLN H . . 5.000 1.972 1.895 2.095 0.005 10 0 "[ . 1 ]" 1
9 1 2 VAL HB 1 12 LEU HG . . 4.000 3.819 2.714 4.018 0.018 3 0 "[ . 1 ]" 1
10 1 2 VAL QG 1 3 GLN H . . 6.000 2.132 1.836 2.942 0.064 8 0 "[ . 1 ]" 1
11 1 2 VAL QG 1 4 ALA H . . 8.000 2.803 2.062 4.143 . 0 0 "[ . 1 ]" 1
12 1 3 GLN H 1 4 ALA H . . 3.000 2.035 1.897 2.325 0.003 4 0 "[ . 1 ]" 1
13 1 3 GLN H 1 6 TRP HD1 . . 7.000 5.066 5.019 5.098 . 0 0 "[ . 1 ]" 1
14 1 3 GLN H 1 6 TRP HE3 . . 7.000 4.779 4.294 5.085 . 0 0 "[ . 1 ]" 1
15 1 3 GLN H 1 12 LEU QD . . 6.000 2.717 2.247 3.321 . 0 0 "[ . 1 ]" 1
16 1 3 GLN QB 1 5 ARG QD . . 8.000 3.795 3.169 4.248 . 0 0 "[ . 1 ]" 1
17 1 3 GLN QB 1 6 TRP QB . . 8.000 2.398 1.849 2.691 0.051 6 0 "[ . 1 ]" 1
18 1 4 ALA H 1 6 TRP QB . . 7.000 3.383 2.936 3.692 . 0 0 "[ . 1 ]" 1
19 1 4 ALA H 1 6 TRP HD1 . . 5.000 3.223 2.925 4.037 . 0 0 "[ . 1 ]" 1
20 1 4 ALA H 1 6 TRP HE3 . . 5.000 3.972 3.171 4.101 . 0 0 "[ . 1 ]" 1
21 1 4 ALA H 1 6 TRP HZ2 . . 7.000 4.363 4.089 4.956 . 0 0 "[ . 1 ]" 1
22 1 4 ALA H 1 10 PHE H . . 4.000 3.514 3.502 3.528 . 0 0 "[ . 1 ]" 1
23 1 4 ALA H 1 10 PHE QD . . 5.000 4.453 3.455 5.361 0.361 5 0 "[ . 1 ]" 1
24 1 4 ALA H 1 11 ASP H . . 6.000 4.968 4.348 5.064 . 0 0 "[ . 1 ]" 1
25 1 4 ALA H 1 12 LEU QD . . 8.000 3.474 2.965 3.942 . 0 0 "[ . 1 ]" 1
26 1 4 ALA MB 1 6 TRP QB . . 6.000 4.414 4.250 4.490 . 0 0 "[ . 1 ]" 1
27 1 5 ARG QD 1 6 TRP HD1 . . 7.000 5.164 4.963 5.443 . 0 0 "[ . 1 ]" 1
28 1 5 ARG QD 1 6 TRP HE3 . . 7.000 5.417 5.261 5.478 . 0 0 "[ . 1 ]" 1
29 1 5 ARG QD 1 14 LEU H . . 7.000 5.368 5.345 5.400 . 0 0 "[ . 1 ]" 1
30 1 6 TRP QB 1 7 GLU H . . 7.000 2.095 1.972 2.374 . 0 0 "[ . 1 ]" 1
31 1 6 TRP QB 1 7 GLU QB . . 8.000 3.828 3.677 4.082 . 0 0 "[ . 1 ]" 1
32 1 6 TRP HD1 1 7 GLU H . . 5.000 3.436 3.268 3.512 . 0 0 "[ . 1 ]" 1
33 1 6 TRP HD1 1 7 GLU QB . . 7.000 4.163 3.831 4.762 . 0 0 "[ . 1 ]" 1
34 1 6 TRP HE3 1 7 GLU H . . 5.000 3.515 3.380 3.548 . 0 0 "[ . 1 ]" 1
35 1 6 TRP HE3 1 7 GLU QB . . 7.000 4.129 3.667 4.294 . 0 0 "[ . 1 ]" 1
36 1 9 ALA MB 1 10 PHE QB . . 6.000 4.459 4.398 4.495 . 0 0 "[ . 1 ]" 1
37 1 10 PHE H 1 11 ASP H . . 4.000 2.838 2.486 3.159 . 0 0 "[ . 1 ]" 1
38 1 10 PHE H 1 12 LEU QD . . 6.000 4.200 3.950 4.453 . 0 0 "[ . 1 ]" 1
39 1 10 PHE H 1 12 LEU HG . . 4.000 3.940 3.466 4.511 0.511 11 1 "[ . 1+]" 1
40 1 10 PHE H 1 13 ASP H . . 4.000 3.434 2.866 4.012 0.012 7 0 "[ . 1 ]" 1
41 1 10 PHE QB 1 11 ASP H . . 5.000 1.959 1.839 2.294 0.061 4 0 "[ . 1 ]" 1
42 1 10 PHE QB 1 12 LEU HG . . 5.000 3.765 2.983 4.364 . 0 0 "[ . 1 ]" 1
43 1 10 PHE QB 1 13 ASP H . . 7.000 4.507 3.971 5.125 . 0 0 "[ . 1 ]" 1
44 1 10 PHE HB2 1 11 ASP QB . . 7.000 4.205 3.632 5.012 . 0 0 "[ . 1 ]" 1
45 1 10 PHE HB3 1 11 ASP QB . . 7.000 3.096 2.719 3.906 . 0 0 "[ . 1 ]" 1
46 1 10 PHE HB3 1 13 ASP QB . . 7.000 5.585 4.944 6.206 . 0 0 "[ . 1 ]" 1
47 1 10 PHE QD 1 11 ASP H . . 5.000 3.765 1.898 4.294 0.002 6 0 "[ . 1 ]" 1
48 1 10 PHE QD 1 12 LEU HG . . 7.000 5.400 4.195 5.821 . 0 0 "[ . 1 ]" 1
49 1 10 PHE QD 1 13 ASP H . . 7.000 6.074 5.785 6.265 . 0 0 "[ . 1 ]" 1
50 1 10 PHE QD 1 13 ASP QB . . 8.000 5.827 5.164 6.372 . 0 0 "[ . 1 ]" 1
51 1 11 ASP H 1 12 LEU HG . . 6.000 2.901 2.587 3.361 . 0 0 "[ . 1 ]" 1
52 1 11 ASP H 1 13 ASP H . . 6.000 3.618 2.480 4.598 . 0 0 "[ . 1 ]" 1
53 1 12 LEU HG 1 13 ASP H . . 4.000 2.910 1.899 3.962 0.001 11 0 "[ . 1 ]" 1
54 1 13 ASP H 1 14 LEU H . . 3.000 2.937 2.561 3.020 0.020 4 0 "[ . 1 ]" 1
55 1 13 ASP H 1 14 LEU HG . . 6.000 4.305 3.245 5.000 . 0 0 "[ . 1 ]" 1
56 1 13 ASP QB 1 14 LEU HG . . 7.000 4.533 3.576 5.354 . 0 0 "[ . 1 ]" 1
57 1 14 LEU H 1 15 TYR QB . . 7.000 4.464 3.300 5.349 . 0 0 "[ . 1 ]" 1
58 1 14 LEU H 1 15 TYR QD . . 5.000 4.892 3.959 5.347 0.347 3 0 "[ . 1 ]" 1
59 1 14 LEU QB 1 15 TYR QB . . 8.000 4.415 3.381 5.330 . 0 0 "[ . 1 ]" 1
stop_
save_
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