Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
582426 | 2mfv RC | 19573 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mfv
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 49
_Distance_constraint_stats_list.Viol_total 27.468
_Distance_constraint_stats_list.Viol_max 0.088
_Distance_constraint_stats_list.Viol_rms 0.0270
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0305
_Distance_constraint_stats_list.Viol_average_violations_only 0.0374
_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 GLY 1.831 0.088 8 0 "[ . 1 .]"
1 7 GLU 1.514 0.088 8 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 GLY N 1 7 GLU CD . . 1.330 1.362 1.344 1.382 0.052 3 0 "[ . 1 .]" 1
2 1 1 GLY H1 1 7 GLU CD . . 2.060 2.040 1.998 2.081 0.021 3 0 "[ . 1 .]" 1
3 1 1 GLY CA 1 7 GLU CD . . 2.420 2.486 2.446 2.508 0.088 8 0 "[ . 1 .]" 1
4 1 1 GLY CA 1 1 GLY H1 . . 2.090 2.111 2.093 2.139 0.049 5 0 "[ . 1 .]" 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 81
_Distance_constraint_stats_list.Viol_count 436
_Distance_constraint_stats_list.Viol_total 3459.868
_Distance_constraint_stats_list.Viol_max 1.834
_Distance_constraint_stats_list.Viol_rms 0.3603
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1898
_Distance_constraint_stats_list.Viol_average_violations_only 0.5290
_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 1 GLY 20.722 0.905 1 15 [+**-***********]
1 2 GLY 22.100 0.794 2 15 [*+********-****]
1 3 PRO 22.951 0.694 1 15 [+*-************]
1 4 LEU 45.490 1.258 2 15 [*+-************]
1 5 ALA 20.356 0.758 11 15 [**********+*-**]
1 6 GLY 25.221 1.834 2 15 [*+**-**********]
1 7 GLU 45.589 1.512 1 15 [+****-*********]
1 8 GLU 50.583 1.834 2 15 [*+***-*********]
1 9 MET 4.676 0.365 1 0 "[ . 1 .]"
1 10 GLY 5.175 0.365 1 0 "[ . 1 .]"
1 11 GLY 42.206 1.258 2 15 [-+*************]
1 12 ILE 74.940 1.512 1 15 [+***********-**]
1 13 THR 32.209 0.806 10 15 [*********+**-**]
1 14 THR 1.158 0.095 12 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 GLY H1 1 2 GLY H . . 3.920 2.260 2.169 2.355 . 0 0 "[ . 1 .]" 2
2 1 1 GLY H1 1 7 GLU QB . . 4.240 3.996 3.925 4.086 . 0 0 "[ . 1 .]" 2
3 1 1 GLY H1 1 7 GLU QG . . 3.110 2.255 2.169 2.339 . 0 0 "[ . 1 .]" 2
4 1 1 GLY H1 1 11 GLY H . . 3.420 4.085 3.821 4.325 0.905 1 13 "[+ -***********]" 2
5 1 1 GLY H1 1 11 GLY HA2 . . 3.080 2.405 2.303 2.481 . 0 0 "[ . 1 .]" 2
6 1 1 GLY QA 1 2 GLY H . . 2.400 3.117 3.073 3.151 0.751 3 15 [**+*******-****] 2
7 1 2 GLY H 1 11 GLY H . . 3.170 3.925 3.890 3.964 0.794 2 15 [*+***********-*] 2
8 1 2 GLY HA3 1 12 ILE MG . . 5.680 4.121 4.024 4.197 . 0 0 "[ . 1 .]" 2
9 1 2 GLY HA2 1 3 PRO QD . . 2.400 2.310 2.273 2.423 0.023 5 0 "[ . 1 .]" 2
10 1 3 PRO HA 1 4 LEU H . . 3.080 2.927 2.890 2.963 . 0 0 "[ . 1 .]" 2
11 1 3 PRO QG 1 4 LEU H . . 3.860 4.085 4.068 4.106 0.246 6 0 "[ . 1 .]" 2
12 1 3 PRO QG 1 4 LEU QB . . 4.490 4.025 3.942 4.099 . 0 0 "[ . 1 .]" 2
13 1 3 PRO QG 1 4 LEU HG . . 3.020 2.676 2.523 2.780 . 0 0 "[ . 1 .]" 2
14 1 3 PRO QG 1 12 ILE QG . . 2.560 3.209 3.150 3.254 0.694 1 15 [+***********-**] 2
15 1 3 PRO QD 1 4 LEU H . . 3.390 3.962 3.927 4.024 0.634 5 15 [**-*+**********] 2
16 1 3 PRO QD 1 12 ILE HA . . 4.230 3.162 3.119 3.244 . 0 0 "[ . 1 .]" 2
17 1 3 PRO QD 1 12 ILE MG . . 4.630 4.712 4.672 4.778 0.148 5 0 "[ . 1 .]" 2
18 1 3 PRO QD 1 12 ILE QG . . 5.500 2.342 2.271 2.424 . 0 0 "[ . 1 .]" 2
19 1 4 LEU H 1 4 LEU QB . . 3.470 2.697 2.637 2.767 . 0 0 "[ . 1 .]" 2
20 1 4 LEU H 1 5 ALA H . . 3.450 4.163 4.134 4.208 0.758 11 15 [**********+*-**] 2
21 1 4 LEU H 1 11 GLY H . . 2.620 3.525 3.225 3.878 1.258 2 15 [-+*************] 2
22 1 4 LEU HA 1 4 LEU HG . . 2.520 3.138 3.087 3.205 0.685 6 15 [*-***+*********] 2
23 1 4 LEU HA 1 4 LEU QD . . 3.410 2.308 2.231 2.363 . 0 0 "[ . 1 .]" 2
24 1 4 LEU HA 1 5 ALA H . . 3.450 2.937 2.906 2.954 . 0 0 "[ . 1 .]" 2
25 1 4 LEU QB 1 5 ALA H . . 3.280 2.050 2.024 2.083 . 0 0 "[ . 1 .]" 2
26 1 4 LEU QB 1 12 ILE HA . . 3.810 2.206 2.151 2.261 . 0 0 "[ . 1 .]" 2
27 1 4 LEU QB 1 13 THR H . . 4.340 2.550 2.476 2.600 . 0 0 "[ . 1 .]" 2
28 1 4 LEU QD 1 5 ALA H . . 5.110 3.234 3.076 3.325 . 0 0 "[ . 1 .]" 2
29 1 4 LEU QD 1 12 ILE HA . . 4.230 2.824 2.768 2.879 . 0 0 "[ . 1 .]" 2
30 1 5 ALA H 1 13 THR H . . 2.680 3.279 3.275 3.284 0.604 11 15 [**********+*-**] 2
31 1 5 ALA H 1 14 THR HA . . 3.580 2.938 2.877 2.980 . 0 0 "[ . 1 .]" 2
32 1 5 ALA HA 1 6 GLY H . . 2.430 2.311 2.188 2.399 . 0 0 "[ . 1 .]" 2
33 1 5 ALA HA 1 10 GLY QA . . 3.380 3.262 3.224 3.303 . 0 0 "[ . 1 .]" 2
34 1 5 ALA MB 1 6 GLY H . . 3.570 3.561 3.416 3.655 0.085 7 0 "[ . 1 .]" 2
35 1 5 ALA MB 1 6 GLY QA . . 4.410 3.940 3.913 3.966 . 0 0 "[ . 1 .]" 2
36 1 5 ALA MB 1 14 THR HA . . 5.150 3.543 3.424 3.624 . 0 0 "[ . 1 .]" 2
37 1 6 GLY H 1 8 GLU H . . 4.720 6.346 6.070 6.554 1.834 2 15 [*+**-**********] 2
38 1 6 GLY QA 1 7 GLU H . . 3.020 2.954 2.813 3.044 0.024 13 0 "[ . 1 .]" 2
39 1 6 GLY QA 1 13 THR HB . . 3.890 3.854 3.800 3.927 0.037 1 0 "[ . 1 .]" 2
40 1 6 GLY QA 1 13 THR MG . . 5.150 2.742 2.216 3.536 . 0 0 "[ . 1 .]" 2
41 1 7 GLU H 1 7 GLU QG . . 2.850 2.118 1.962 2.218 . 0 0 "[ . 1 .]" 2
42 1 7 GLU H 1 8 GLU H . . 3.520 4.355 4.291 4.411 0.891 11 15 [**********+**-*] 2
43 1 7 GLU H 1 11 GLY HA3 . . 2.770 2.432 2.283 2.553 . 0 0 "[ . 1 .]" 2
44 1 7 GLU HA 1 7 GLU QG . . 3.560 3.311 3.278 3.399 . 0 0 "[ . 1 .]" 2
45 1 7 GLU HA 1 8 GLU H . . 2.620 2.559 2.540 2.578 . 0 0 "[ . 1 .]" 2
46 1 7 GLU HA 1 8 GLU QB . . 3.530 4.321 4.214 4.402 0.872 2 15 [*+***-*********] 2
47 1 7 GLU QG 1 9 MET H . . 3.140 2.691 2.552 2.901 . 0 0 "[ . 1 .]" 2
48 1 7 GLU QG 1 11 GLY HA2 . . 3.900 2.142 2.038 2.221 . 0 0 "[ . 1 .]" 2
49 1 7 GLU QG 1 12 ILE HA . . 4.470 5.876 5.761 5.982 1.512 1 15 [+*-************] 2
50 1 8 GLU H 1 8 GLU HA . . 2.740 2.823 2.762 2.846 0.106 6 0 "[ . 1 .]" 2
51 1 8 GLU H 1 8 GLU QB . . 3.280 2.163 2.127 2.189 . 0 0 "[ . 1 .]" 2
52 1 8 GLU H 1 8 GLU QG . . 4.860 3.948 3.858 4.082 . 0 0 "[ . 1 .]" 2
53 1 8 GLU H 1 9 MET H . . 2.870 2.852 2.793 2.925 0.055 12 0 "[ . 1 .]" 2
54 1 8 GLU QB 1 9 MET H . . 3.780 2.904 2.812 3.005 . 0 0 "[ . 1 .]" 2
55 1 8 GLU QG 1 9 MET H . . 4.490 4.461 4.383 4.754 0.264 8 0 "[ . 1 .]" 2
56 1 9 MET H 1 9 MET HB2 . . 3.140 2.490 2.409 2.634 . 0 0 "[ . 1 .]" 2
57 1 9 MET H 1 9 MET HB3 . . 3.730 3.710 3.680 3.750 0.020 10 0 "[ . 1 .]" 2
58 1 9 MET H 1 10 GLY H . . 3.980 3.488 3.397 3.559 . 0 0 "[ . 1 .]" 2
59 1 9 MET HA 1 9 MET HB3 . . 2.870 2.515 2.417 2.592 . 0 0 "[ . 1 .]" 2
60 1 9 MET HA 1 10 GLY H . . 2.400 2.672 2.576 2.765 0.365 1 0 "[ . 1 .]" 2
61 1 10 GLY H 1 10 GLY QA . . 2.320 2.239 2.233 2.253 . 0 0 "[ . 1 .]" 2
62 1 10 GLY QA 1 11 GLY H . . 2.230 2.303 2.248 2.368 0.138 1 0 "[ . 1 .]" 2
63 1 11 GLY HA2 1 12 ILE H . . 2.400 2.676 2.643 2.710 0.310 6 0 "[ . 1 .]" 2
64 1 11 GLY HA3 1 12 ILE H . . 2.400 2.540 2.487 2.637 0.237 5 0 "[ . 1 .]" 2
65 1 11 GLY HA3 1 13 THR H . . 3.360 3.150 3.046 3.267 . 0 0 "[ . 1 .]" 2
66 1 12 ILE H 1 12 ILE HA . . 2.680 2.949 2.933 2.974 0.294 11 0 "[ . 1 .]" 2
67 1 12 ILE H 1 12 ILE HB . . 3.640 2.707 2.673 2.743 . 0 0 "[ . 1 .]" 2
68 1 12 ILE H 1 12 ILE QG . . 2.800 4.158 4.139 4.178 1.378 3 15 [**+*********-**] 2
69 1 12 ILE H 1 13 THR H . . 2.400 2.848 2.785 2.898 0.498 8 0 "[ . 1 .]" 2
70 1 12 ILE HA 1 12 ILE HB . . 2.400 2.508 2.472 2.534 0.134 13 0 "[ . 1 .]" 2
71 1 12 ILE HA 1 12 ILE MG . . 3.670 3.270 3.244 3.289 . 0 0 "[ . 1 .]" 2
72 1 12 ILE HA 1 12 ILE QG . . 2.460 2.221 2.184 2.253 . 0 0 "[ . 1 .]" 2
73 1 12 ILE HA 1 13 THR H . . 2.870 3.130 3.100 3.154 0.284 8 0 "[ . 1 .]" 2
74 1 13 THR H 1 13 THR HB . . 2.990 3.749 3.680 3.796 0.806 10 15 [*********+-****] 2
75 1 13 THR H 1 13 THR MG . . 4.500 2.738 2.421 3.211 . 0 0 "[ . 1 .]" 2
76 1 13 THR HA 1 13 THR HB . . 2.590 2.450 2.356 2.589 . 0 0 "[ . 1 .]" 2
77 1 13 THR HA 1 14 THR H . . 2.400 2.146 2.145 2.153 . 0 0 "[ . 1 .]" 2
78 1 13 THR HA 1 14 THR MG . . 5.500 4.609 3.720 5.469 . 0 0 "[ . 1 .]" 2
79 1 13 THR HB 1 14 THR H . . 3.270 3.347 3.284 3.365 0.095 12 0 "[ . 1 .]" 2
80 1 13 THR MG 1 14 THR H . . 4.260 4.014 3.704 4.196 . 0 0 "[ . 1 .]" 2
81 1 14 THR H 1 14 THR MG . . 4.780 2.929 1.993 3.779 . 0 0 "[ . 1 .]" 2
stop_
save_