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 |
|
|
553082 |
2lvp   |
18583 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lvp
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 30
_Distance_constraint_stats_list.Viol_count 269
_Distance_constraint_stats_list.Viol_total 5351.132
_Distance_constraint_stats_list.Viol_max 2.390
_Distance_constraint_stats_list.Viol_rms 0.7307
_Distance_constraint_stats_list.Viol_average_all_restraints 0.4459
_Distance_constraint_stats_list.Viol_average_violations_only 0.9946
_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 8 LEU 58.938 2.191 4 20 [***+**-*************]
1 42 ARG 66.802 2.142 9 20 [********+********-**]
1 43 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 ILE 0.470 0.470 5 0 "[ . 1 . 2]"
1 48 LYS 0.224 0.147 9 0 "[ . 1 . 2]"
1 49 GLN 42.014 2.341 5 20 [****+**********-****]
1 68 HIS 17.955 1.674 11 13 "[** *.** **+ * *- **2]"
1 70 VAL 41.648 2.390 15 20 [**************+-****]
1 72 ARG 1.611 0.218 11 0 "[ . 1 . 2]"
1 73 LEU 5.958 0.835 2 3 "[ + .- 1* . 2]"
1 76 GLY 31.937 1.716 20 20 [****************-**+]
2 48 LYS 31.937 1.716 20 20 [****************-**+]
3 11 GLN 1.823 0.402 15 0 "[ . 1 . 2]"
3 12 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
3 15 MET 32.224 1.674 11 13 "[** *.*- **+ * ** **2]"
3 34 VAL 43.315 2.191 4 20 [**-+****************]
3 36 ILE 5.958 0.835 2 3 "[ + .- 1* . 2]"
3 37 THR 1.419 0.218 11 0 "[ . 1 . 2]"
3 38 THR 0.192 0.107 9 0 "[ . 1 . 2]"
3 39 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
3 40 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
3 42 LEU 150.688 2.390 15 20 [**************+-****]
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 LEU HA 3 11 GLN HE21 6.000 4.200 7.000 4.411 4.142 5.640 0.058 10 0 "[ . 1 . 2]" 1
2 1 8 LEU HA 3 11 GLN HE22 6.000 4.200 7.000 5.424 4.720 6.535 . 0 0 "[ . 1 . 2]" 1
3 1 8 LEU HA 3 12 ILE MD 6.000 4.200 7.000 6.166 5.900 6.350 . 0 0 "[ . 1 . 2]" 1
4 1 8 LEU HA 3 15 MET ME 6.000 4.200 7.000 3.515 2.743 4.252 1.457 6 13 "[** *.+- *** * ** **2]" 1
5 1 8 LEU HA 3 34 VAL QG 6.000 4.200 7.000 4.090 3.823 4.356 0.377 4 0 "[ . 1 . 2]" 1
6 1 8 LEU QB 3 34 VAL QG 6.000 4.200 7.000 2.208 2.009 2.391 2.191 4 20 [**-+****************] 1
7 1 8 LEU MD2 3 11 GLN HE21 6.000 4.200 7.000 4.372 3.798 5.426 0.402 15 0 "[ . 1 . 2]" 1
8 1 8 LEU MD2 3 11 GLN HE22 6.000 4.200 7.000 5.631 4.847 6.419 . 0 0 "[ . 1 . 2]" 1
9 1 8 LEU HG 3 11 GLN HE21 8.000 6.200 9.000 6.477 6.155 7.898 0.045 8 0 "[ . 1 . 2]" 1
10 1 8 LEU HG 3 11 GLN HE22 8.000 6.200 9.000 7.715 7.010 9.007 0.007 5 0 "[ . 1 . 2]" 1
11 1 8 LEU HG 3 34 VAL QG 6.000 4.200 7.000 4.245 3.990 4.540 0.210 12 0 "[ . 1 . 2]" 1
12 1 42 ARG QB 3 42 LEU QD 6.000 4.200 7.000 2.857 2.375 3.375 1.825 19 20 [**********-*******+*] 1
13 1 42 ARG QD 3 42 LEU QD 6.000 4.200 7.000 2.326 2.058 2.837 2.142 9 20 [***-****+***********] 1
14 1 42 ARG HG3 3 42 LEU QD 6.000 4.200 7.000 4.193 3.581 4.696 0.619 18 1 "[ . 1 . + 2]" 1
15 1 43 LEU H 3 42 LEU QD 6.000 4.200 7.000 5.452 5.135 5.666 . 0 0 "[ . 1 . 2]" 1
16 1 44 ILE H 3 42 LEU QD 6.000 4.200 7.000 5.426 5.259 5.621 . 0 0 "[ . 1 . 2]" 1
17 1 44 ILE MD 3 15 MET ME 6.000 4.200 7.000 4.745 3.730 6.281 0.470 5 0 "[ . 1 . 2]" 1
18 1 48 LYS HA 3 42 LEU QD 6.000 4.200 7.000 4.771 4.053 5.688 0.147 9 0 "[ . 1 . 2]" 1
19 1 49 GLN HB3 3 42 LEU QD 6.000 4.200 7.000 4.014 3.514 4.409 0.686 8 4 "[ **. + 1 .- 2]" 1
20 1 49 GLN QE 3 42 LEU QD 6.000 4.200 7.000 4.195 3.421 4.788 0.779 16 2 "[ - 1 .+ 2]" 1
21 1 49 GLN QG 3 42 LEU QD 6.000 4.200 7.000 2.462 1.859 3.121 2.341 5 20 [****+*******-*******] 1
22 1 68 HIS HA 3 15 MET ME 6.000 4.200 7.000 3.678 2.526 5.874 1.674 11 13 "[** *.** **+ * *- **2]" 1
23 1 70 VAL H 3 42 LEU QD 6.000 4.200 7.000 4.889 4.497 5.547 . 0 0 "[ . 1 . 2]" 1
24 1 70 VAL QG 3 42 LEU QD 6.000 4.200 7.000 2.118 1.810 3.061 2.390 15 20 [**************+-****] 1
25 1 72 ARG HA 3 37 THR H 6.000 4.200 7.000 7.037 6.660 7.218 0.218 11 0 "[ . 1 . 2]" 1
26 1 72 ARG HA 3 38 THR H 6.000 4.200 7.000 6.744 6.275 7.107 0.107 9 0 "[ . 1 . 2]" 1
27 1 72 ARG HA 3 39 ASP H 6.000 4.200 7.000 4.764 4.338 5.388 . 0 0 "[ . 1 . 2]" 1
28 1 73 LEU MD1 3 36 ILE H 6.000 4.200 7.000 3.951 3.365 4.663 0.835 2 3 "[ + .- 1* . 2]" 1
29 1 73 LEU MD1 3 40 ASN H 6.000 4.200 7.000 6.352 5.545 6.672 . 0 0 "[ . 1 . 2]" 1
30 1 76 GLY C 2 48 LYS NZ 1.340 . 1.340 2.937 2.876 3.056 1.716 20 20 [****************-**+] 1
stop_
save_
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