Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
411537 | 2ari RC | 6867 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ari
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 69
_Distance_constraint_stats_list.Viol_count 674
_Distance_constraint_stats_list.Viol_total 5488.458
_Distance_constraint_stats_list.Viol_max 1.317
_Distance_constraint_stats_list.Viol_rms 0.1996
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0884
_Distance_constraint_stats_list.Viol_average_violations_only 0.2714
_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 8.901 0.737 8 5 "[ . +*1 - . 2 * *]"
1 3 VAL 56.013 1.233 2 30 [*+*******-********************]
1 4 GLY 69.100 1.317 24 30 [*********-*************+******]
1 5 ILE 39.584 1.317 24 21 "[ ** ****-*** * **** *+.** **]"
1 6 GLY 17.817 1.035 5 11 "[ * + **-* . * * **. * 3]"
1 7 ALA 16.285 0.843 5 4 "[ + -1 . 2 * . * 3]"
1 8 LEU 7.770 0.295 7 0 "[ . 1 . 2 . 3]"
1 9 PHE 1.266 0.098 5 0 "[ . 1 . 2 . 3]"
1 10 LEU 15.083 0.326 17 0 "[ . 1 . 2 . 3]"
1 11 GLY 6.306 0.222 2 0 "[ . 1 . 2 . 3]"
1 12 PHE 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 13 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 14 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 15 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 16 ALA 9.875 0.221 19 0 "[ . 1 . 2 . 3]"
1 17 GLY 9.549 0.207 27 0 "[ . 1 . 2 . 3]"
1 18 SER 12.823 0.249 23 0 "[ . 1 . 2 . 3]"
1 19 THR 12.663 0.249 23 0 "[ . 1 . 2 . 3]"
1 20 MET 9.874 0.483 11 0 "[ . 1 . 2 . 3]"
1 21 GLY 9.771 0.483 11 0 "[ . 1 . 2 . 3]"
1 22 ALA 0.109 0.109 12 0 "[ . 1 . 2 . 3]"
1 23 ALA 23.938 0.745 20 11 "[ * . 1 ***. *+ ** ** -]"
1 24 SER 28.982 0.858 12 11 "[ * . 1 +**. ** ** ** -]"
1 25 MET 10.190 0.858 12 4 "[ . 1 + -. * *. 3]"
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 HA 1 3 VAL H 2.240 . 2.580 2.571 2.179 3.317 0.737 8 4 "[ . + 1 - . 2 * *]" 1
2 1 2 ALA MB 1 3 VAL H 2.710 2.300 3.120 2.818 2.082 3.713 0.593 9 1 "[ . +1 . 2 . 3]" 1
3 1 3 VAL H 1 4 GLY H 2.840 2.400 3.280 3.606 2.671 4.318 1.038 21 11 "[ ** **1* ** *2+ -. *]" 1
4 1 3 VAL HA 1 4 GLY H 2.040 . 2.350 2.965 2.130 3.583 1.233 2 18 "[ + **** -** *. **** ***.** 3]" 1
5 1 3 VAL HB 1 4 GLY H 3.080 2.620 3.540 3.255 1.826 4.392 0.852 25 16 "[* *** * ** **** *2 -+ **3]" 1
6 1 4 GLY H 1 5 ILE H 2.790 2.370 3.210 3.406 1.696 4.527 1.317 24 20 "[ ** *-**** * * **** *+.** **]" 1
7 1 4 GLY QA 1 5 ILE H 2.740 2.330 2.900 2.427 2.102 2.966 0.228 23 0 "[ . 1 . 2 . 3]" 1
8 1 4 GLY QA 1 6 GLY H 3.570 3.030 4.110 3.244 2.732 4.036 0.298 26 0 "[ . 1 . 2 . 3]" 1
9 1 5 ILE H 1 6 GLY H 2.670 2.270 3.070 2.577 2.469 2.950 . 0 0 "[ . 1 . 2 . 3]" 1
10 1 5 ILE H 1 7 ALA H 3.550 3.020 4.080 4.330 4.115 4.923 0.843 5 4 "[ + -1 . 2 * . * 3]" 1
11 1 5 ILE HA 1 6 GLY H 4.000 . 5.000 3.414 3.043 3.559 . 0 0 "[ . 1 . 2 . 3]" 1
12 1 5 ILE HA 1 8 LEU H 2.930 2.490 3.370 3.324 3.110 3.641 0.271 27 0 "[ . 1 . 2 . 3]" 1
13 1 5 ILE HB 1 6 GLY H 2.950 2.510 3.390 3.586 2.762 4.425 1.035 5 11 "[ * + **-* . * * **. * 3]" 1
14 1 6 GLY H 1 7 ALA H 2.450 2.080 2.820 2.713 2.675 2.749 . 0 0 "[ . 1 . 2 . 3]" 1
15 1 6 GLY H 1 8 LEU H 3.590 3.050 4.130 4.307 4.075 4.425 0.295 7 0 "[ . 1 . 2 . 3]" 1
16 1 6 GLY QA 1 7 ALA H 3.080 2.620 3.090 2.786 2.724 2.815 . 0 0 "[ . 1 . 2 . 3]" 1
17 1 6 GLY QA 1 9 PHE H 3.640 3.090 4.190 3.406 3.299 3.561 . 0 0 "[ . 1 . 2 . 3]" 1
18 1 7 ALA HA 1 8 LEU H 4.000 . 5.000 3.516 3.500 3.529 . 0 0 "[ . 1 . 2 . 3]" 1
19 1 7 ALA HA 1 10 LEU H 3.070 2.610 3.530 3.823 3.758 3.856 0.326 17 0 "[ . 1 . 2 . 3]" 1
20 1 8 LEU H 1 9 PHE H 2.600 2.210 2.990 2.661 2.636 2.689 . 0 0 "[ . 1 . 2 . 3]" 1
21 1 8 LEU HA 1 9 PHE H 3.150 2.680 3.620 3.623 3.617 3.629 0.009 6 0 "[ . 1 . 2 . 3]" 1
22 1 8 LEU HA 1 11 GLY H 3.150 2.680 3.620 3.490 3.376 3.533 . 0 0 "[ . 1 . 2 . 3]" 1
23 1 8 LEU QB 1 9 PHE H 3.000 2.550 3.450 2.517 2.452 2.621 0.098 5 0 "[ . 1 . 2 . 3]" 1
24 1 9 PHE H 1 10 LEU H 2.770 2.350 3.190 2.745 2.716 2.780 . 0 0 "[ . 1 . 2 . 3]" 1
25 1 9 PHE HA 1 10 LEU H 3.610 3.070 4.150 3.634 3.617 3.656 . 0 0 "[ . 1 . 2 . 3]" 1
26 1 9 PHE HA 1 12 PHE H 3.260 2.770 3.750 3.598 3.456 3.747 . 0 0 "[ . 1 . 2 . 3]" 1
27 1 9 PHE QB 1 10 LEU H 2.580 2.190 2.970 2.547 2.513 2.619 . 0 0 "[ . 1 . 2 . 3]" 1
28 1 10 LEU H 1 11 GLY H 2.740 2.330 3.150 2.828 2.798 2.872 . 0 0 "[ . 1 . 2 . 3]" 1
29 1 10 LEU HA 1 11 GLY H 3.050 2.590 3.510 3.560 3.555 3.566 0.056 10 0 "[ . 1 . 2 . 3]" 1
30 1 10 LEU HA 1 13 LEU H 3.390 2.880 3.900 3.537 3.415 3.708 . 0 0 "[ . 1 . 2 . 3]" 1
31 1 10 LEU QB 1 11 GLY H 3.190 2.710 3.670 2.550 2.488 2.680 0.222 2 0 "[ . 1 . 2 . 3]" 1
32 1 11 GLY H 1 12 PHE H 2.780 2.360 3.200 2.974 2.950 3.017 . 0 0 "[ . 1 . 2 . 3]" 1
33 1 11 GLY QA 1 12 PHE H 3.100 2.600 3.600 2.726 2.709 2.737 . 0 0 "[ . 1 . 2 . 3]" 1
34 1 12 PHE H 1 13 LEU H 2.710 2.300 3.120 2.458 2.393 2.508 . 0 0 "[ . 1 . 2 . 3]" 1
35 1 12 PHE HA 1 13 LEU H 3.700 3.140 4.260 3.568 3.549 3.576 . 0 0 "[ . 1 . 2 . 3]" 1
36 1 12 PHE HA 1 15 ALA H 3.530 3.000 4.060 3.434 3.273 3.675 . 0 0 "[ . 1 . 2 . 3]" 1
37 1 12 PHE QB 1 13 LEU H 2.740 2.330 3.150 2.708 2.682 2.770 . 0 0 "[ . 1 . 2 . 3]" 1
38 1 13 LEU HA 1 14 GLY H 4.000 . 5.000 3.429 3.383 3.470 . 0 0 "[ . 1 . 2 . 3]" 1
39 1 13 LEU HA 1 16 ALA H 3.310 2.810 3.810 3.543 3.404 3.679 . 0 0 "[ . 1 . 2 . 3]" 1
40 1 13 LEU QB 1 14 GLY H 3.280 2.790 3.770 3.092 2.925 3.223 . 0 0 "[ . 1 . 2 . 3]" 1
41 1 14 GLY H 1 15 ALA H 2.700 2.300 3.100 2.535 2.470 2.600 . 0 0 "[ . 1 . 2 . 3]" 1
42 1 14 GLY QA 1 15 ALA H 2.740 2.330 3.150 2.765 2.704 2.923 . 0 0 "[ . 1 . 2 . 3]" 1
43 1 15 ALA H 1 16 ALA H 2.460 2.090 2.830 2.587 2.163 2.747 . 0 0 "[ . 1 . 2 . 3]" 1
44 1 15 ALA HA 1 16 ALA H 3.080 2.620 3.540 3.511 3.499 3.520 . 0 0 "[ . 1 . 2 . 3]" 1
45 1 15 ALA HA 1 18 SER H 3.440 2.920 3.960 3.720 3.632 3.765 . 0 0 "[ . 1 . 2 . 3]" 1
46 1 16 ALA H 1 17 GLY H 2.740 2.330 3.150 2.879 2.850 2.904 . 0 0 "[ . 1 . 2 . 3]" 1
47 1 16 ALA HA 1 17 GLY H 3.000 2.550 3.450 3.591 3.583 3.599 0.149 11 0 "[ . 1 . 2 . 3]" 1
48 1 16 ALA HA 1 18 SER H 3.830 3.260 4.400 4.588 4.549 4.621 0.221 19 0 "[ . 1 . 2 . 3]" 1
49 1 16 ALA HA 1 19 THR H 3.590 3.050 4.130 3.719 3.663 3.767 . 0 0 "[ . 1 . 2 . 3]" 1
50 1 16 ALA MB 1 17 GLY H 2.620 2.230 3.010 2.379 2.339 2.425 . 0 0 "[ . 1 . 2 . 3]" 1
51 1 17 GLY H 1 18 SER H 2.700 2.300 3.100 2.624 2.611 2.638 . 0 0 "[ . 1 . 2 . 3]" 1
52 1 17 GLY QA 1 18 SER H 2.980 2.530 3.430 2.693 2.685 2.699 . 0 0 "[ . 1 . 2 . 3]" 1
53 1 17 GLY QA 1 19 THR H 3.180 2.700 3.660 3.837 3.817 3.867 0.207 27 0 "[ . 1 . 2 . 3]" 1
54 1 18 SER HA 1 19 THR H 2.800 2.380 3.220 3.459 3.452 3.469 0.249 23 0 "[ . 1 . 2 . 3]" 1
55 1 19 THR H 1 20 MET H 2.520 2.140 2.900 2.291 2.276 2.301 . 0 0 "[ . 1 . 2 . 3]" 1
56 1 19 THR HA 1 20 MET H 4.000 . 5.000 3.536 3.532 3.540 . 0 0 "[ . 1 . 2 . 3]" 1
57 1 19 THR HA 1 21 GLY H 3.860 3.280 4.440 3.850 3.438 4.500 0.060 11 0 "[ . 1 . 2 . 3]" 1
58 1 20 MET H 1 21 GLY H 2.380 2.020 2.740 2.627 2.440 3.017 0.277 12 0 "[ . 1 . 2 . 3]" 1
59 1 20 MET HA 1 21 GLY H 2.640 2.240 3.040 3.310 2.998 3.523 0.483 11 0 "[ . 1 . 2 . 3]" 1
60 1 20 MET HA 1 23 ALA H 3.860 3.280 4.440 3.694 3.146 4.531 0.134 7 0 "[ . 1 . 2 . 3]" 1
61 1 20 MET QB 1 21 GLY H 3.220 2.740 3.700 3.234 2.680 3.746 0.060 11 0 "[ . 1 . 2 . 3]" 1
62 1 21 GLY H 1 22 ALA H 2.680 2.280 3.080 2.624 2.333 3.038 . 0 0 "[ . 1 . 2 . 3]" 1
63 1 21 GLY QA 1 22 ALA H 2.950 2.510 3.390 2.838 2.548 2.940 . 0 0 "[ . 1 . 2 . 3]" 1
64 1 22 ALA H 1 23 ALA H 2.440 2.070 2.810 2.621 2.522 2.919 0.109 12 0 "[ . 1 . 2 . 3]" 1
65 1 23 ALA HA 1 24 SER H 2.440 2.070 2.810 3.243 2.896 3.555 0.745 20 8 "[ . 1 **. *+ * ** -]" 1
66 1 23 ALA HA 1 25 MET H 3.690 3.140 4.240 3.750 3.102 4.924 0.684 20 2 "[ . 1 -. + . 3]" 1
67 1 23 ALA MB 1 24 SER H 2.650 2.250 3.050 3.227 1.877 3.655 0.605 24 3 "[ - . 1 * . 2 +. 3]" 1
68 1 24 SER HA 1 25 MET H 2.670 2.270 2.700 2.882 2.445 3.558 0.858 12 2 "[ . 1 + . 2 -. 3]" 1
69 1 24 SER QB 1 25 MET H 3.360 2.860 3.860 3.867 3.041 4.065 0.205 1 0 "[ . 1 . 2 . 3]" 1
stop_
save_