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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475059 |
2kz1   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kz1
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 41
_Distance_constraint_stats_list.Viol_count 121
_Distance_constraint_stats_list.Viol_total 81.374
_Distance_constraint_stats_list.Viol_max 0.246
_Distance_constraint_stats_list.Viol_rms 0.0424
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0198
_Distance_constraint_stats_list.Viol_average_violations_only 0.0673
_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 ARG 0.188 0.126 9 0 "[ . 1]"
1 15 LEU 0.832 0.145 4 0 "[ . 1]"
1 27 PHE 1.427 0.103 8 0 "[ . 1]"
1 35 ASP 3.748 0.246 7 0 "[ . 1]"
1 144 ARG 0.510 0.090 3 0 "[ . 1]"
1 149 ARG 0.966 0.173 1 0 "[ . 1]"
1 152 SER 0.000 0.000 . 0 "[ . 1]"
1 153 LEU 0.466 0.117 1 0 "[ . 1]"
2 44 THR 0.000 0.000 . 0 "[ . 1]"
2 46 MET 0.510 0.090 3 0 "[ . 1]"
2 48 LYS 3.748 0.246 7 0 "[ . 1]"
2 52 LEU 0.456 0.103 8 0 "[ . 1]"
2 76 HIS 0.952 0.126 9 0 "[ . 1]"
2 77 GLU 0.966 0.173 1 0 "[ . 1]"
2 80 VAL 0.788 0.099 1 0 "[ . 1]"
2 82 VAL 0.183 0.064 9 0 "[ . 1]"
2 100 TRP 0.516 0.145 4 0 "[ . 1]"
2 187 HIS 0.018 0.018 6 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 12 ARG QD 2 187 HIS HE1 3.679 . 4.779 3.861 2.985 4.797 0.018 6 0 "[ . 1]" 1
2 1 12 ARG QG 2 76 HIS HE1 3.544 . 4.604 3.810 2.081 4.730 0.126 9 0 "[ . 1]" 1
3 1 15 LEU MD1 2 76 HIS HE1 3.554 . 4.620 4.442 3.067 4.692 0.072 7 0 "[ . 1]" 1
4 1 15 LEU MD1 2 100 TRP HD1 3.768 . 4.898 4.872 4.642 5.044 0.145 4 0 "[ . 1]" 1
5 1 15 LEU MD1 2 100 TRP HE3 3.554 . 4.620 3.913 3.588 4.433 . 0 0 "[ . 1]" 1
6 1 15 LEU MD1 2 100 TRP HH2 3.601 . 4.681 2.436 2.279 2.622 . 0 0 "[ . 1]" 1
7 1 15 LEU MD2 2 76 HIS HE1 4.130 . 5.370 5.240 4.879 5.393 0.023 6 0 "[ . 1]" 1
8 1 15 LEU MD2 2 100 TRP HD1 4.380 . 5.694 5.598 4.777 5.742 0.048 7 0 "[ . 1]" 1
9 1 15 LEU MD2 2 100 TRP HE3 4.500 . 5.850 5.588 5.307 5.890 0.040 5 0 "[ . 1]" 1
10 1 15 LEU MD2 2 100 TRP HH2 3.611 . 4.694 2.147 1.922 2.347 . 0 0 "[ . 1]" 1
11 1 27 PHE QD 2 44 THR MG 4.500 . 5.850 4.161 3.891 4.439 . 0 0 "[ . 1]" 1
12 1 27 PHE QD 2 52 LEU MD1 3.780 . 4.914 4.725 4.302 4.986 0.072 8 0 "[ . 1]" 1
13 1 27 PHE QD 2 52 LEU MD2 2.938 . 3.818 3.782 3.514 3.921 0.103 8 0 "[ . 1]" 1
14 1 27 PHE QD 2 80 VAL MG1 3.780 . 4.914 2.978 2.353 3.763 . 0 0 "[ . 1]" 1
15 1 27 PHE QD 2 80 VAL MG2 2.938 . 3.818 3.769 3.478 3.917 0.099 1 0 "[ . 1]" 1
16 1 27 PHE QD 2 82 VAL MG1 3.157 . 4.104 3.228 2.544 4.111 0.007 8 0 "[ . 1]" 1
17 1 27 PHE QD 2 82 VAL MG2 3.200 . 4.160 3.937 3.406 4.208 0.048 8 0 "[ . 1]" 1
18 1 27 PHE QE 2 44 THR MG 4.200 . 5.460 2.652 2.399 3.348 . 0 0 "[ . 1]" 1
19 1 27 PHE QE 2 52 LEU MD1 3.559 . 4.629 3.493 2.801 3.797 . 0 0 "[ . 1]" 1
20 1 27 PHE QE 2 52 LEU MD2 3.100 . 4.030 2.000 1.879 2.159 . 0 0 "[ . 1]" 1
21 1 27 PHE QE 2 80 VAL MG1 3.559 . 4.629 3.459 2.624 3.855 . 0 0 "[ . 1]" 1
22 1 27 PHE QE 2 80 VAL MG2 3.100 . 4.030 3.079 2.005 3.635 . 0 0 "[ . 1]" 1
23 1 27 PHE QE 2 82 VAL MG1 3.223 . 4.193 2.697 2.301 2.957 . 0 0 "[ . 1]" 1
24 1 27 PHE QE 2 82 VAL MG2 3.500 . 4.550 2.596 2.123 3.952 . 0 0 "[ . 1]" 1
25 1 27 PHE HZ 2 44 THR MG 4.139 . 5.381 2.320 1.965 3.442 . 0 0 "[ . 1]" 1
26 1 27 PHE HZ 2 52 LEU MD1 3.587 . 4.648 4.209 3.190 4.667 0.019 2 0 "[ . 1]" 1
27 1 27 PHE HZ 2 52 LEU MD2 3.069 . 3.990 2.650 2.340 3.718 . 0 0 "[ . 1]" 1
28 1 27 PHE HZ 2 80 VAL MG1 3.587 . 4.648 4.653 4.361 4.727 0.079 8 0 "[ . 1]" 1
29 1 27 PHE HZ 2 80 VAL MG2 3.069 . 3.990 3.273 2.591 3.979 . 0 0 "[ . 1]" 1
30 1 27 PHE HZ 2 82 VAL MG1 3.182 . 4.132 3.325 2.653 4.196 0.064 9 0 "[ . 1]" 1
31 1 27 PHE HZ 2 82 VAL MG2 3.398 . 4.417 2.474 1.812 4.452 0.034 1 0 "[ . 1]" 1
32 1 35 ASP H 2 48 LYS QB 3.000 . 4.000 4.067 4.014 4.149 0.149 3 0 "[ . 1]" 1
33 1 35 ASP H 2 48 LYS QD 3.000 . 4.000 4.034 3.992 4.071 0.071 5 0 "[ . 1]" 1
34 1 35 ASP H 2 48 LYS QE 3.000 . 4.000 4.167 4.134 4.246 0.246 7 0 "[ . 1]" 1
35 1 35 ASP H 2 48 LYS QG 3.000 . 4.000 3.068 2.690 3.912 . 0 0 "[ . 1]" 1
36 1 35 ASP OD1 2 48 LYS NZ 6.000 3.000 7.000 3.071 2.797 3.941 0.203 8 0 "[ . 1]" 1
37 1 144 ARG QD 2 46 MET ME 3.000 . 4.000 4.012 3.625 4.090 0.090 3 0 "[ . 1]" 1
38 1 149 ARG NH1 2 77 GLU OE1 6.000 3.000 7.000 3.198 2.827 4.650 0.173 1 0 "[ . 1]" 1
39 1 152 SER OG 2 76 HIS ND1 6.000 3.000 7.000 4.508 3.984 4.925 . 0 0 "[ . 1]" 1
40 1 153 LEU MD1 2 76 HIS HD2 3.964 . 5.164 4.932 4.426 5.281 0.117 1 0 "[ . 1]" 1
41 1 153 LEU MD2 2 76 HIS HD2 3.008 . 3.908 3.505 2.506 3.961 0.053 10 0 "[ . 1]" 1
stop_
save_
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