Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
411551 | 2atg RC | 6815 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2atg
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 94
_Distance_constraint_stats_list.Viol_count 312
_Distance_constraint_stats_list.Viol_total 540.153
_Distance_constraint_stats_list.Viol_max 0.346
_Distance_constraint_stats_list.Viol_rms 0.0427
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0144
_Distance_constraint_stats_list.Viol_average_violations_only 0.0866
_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 ARG 0.141 0.080 14 0 "[ . 1 . 2]"
1 3 ILE 0.811 0.101 14 0 "[ . 1 . 2]"
1 4 CYS 3.185 0.184 3 0 "[ . 1 . 2]"
1 5 ARG 3.960 0.186 12 0 "[ . 1 . 2]"
1 6 CYS 1.600 0.169 5 0 "[ . 1 . 2]"
1 7 ILE 3.593 0.226 20 0 "[ . 1 . 2]"
1 8 CYS 2.884 0.226 20 0 "[ . 1 . 2]"
1 9 GLY 1.017 0.075 11 0 "[ . 1 . 2]"
1 10 ARG 5.126 0.256 14 0 "[ . 1 . 2]"
1 11 GLY 0.981 0.115 9 0 "[ . 1 . 2]"
1 12 ILE 1.641 0.149 9 0 "[ . 1 . 2]"
1 13 CYS 1.162 0.149 9 0 "[ . 1 . 2]"
1 14 ARG 0.738 0.123 3 0 "[ . 1 . 2]"
1 15 CYS 5.689 0.346 17 0 "[ . 1 . 2]"
1 16 ILE 4.682 0.186 12 0 "[ . 1 . 2]"
1 17 CYS 1.765 0.245 15 0 "[ . 1 . 2]"
1 18 GLY 1.200 0.184 3 0 "[ . 1 . 2]"
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 ARG H 1 2 ARG HB2 2.845 . 3.890 3.069 2.361 3.970 0.080 14 0 "[ . 1 . 2]" 1
2 1 2 ARG H 1 2 ARG QB 2.530 . 3.260 2.732 2.259 3.253 . 0 0 "[ . 1 . 2]" 1
3 1 2 ARG H 1 2 ARG HB3 2.845 . 3.890 3.297 2.491 3.844 . 0 0 "[ . 1 . 2]" 1
4 1 2 ARG H 1 3 ILE H 2.285 . 2.770 2.074 1.776 2.636 0.024 12 0 "[ . 1 . 2]" 1
5 1 2 ARG QB 1 3 ILE H 3.110 . 4.420 2.732 2.212 3.658 . 0 0 "[ . 1 . 2]" 1
6 1 3 ILE H 1 3 ILE HB 2.905 . 4.010 2.746 2.515 3.858 . 0 0 "[ . 1 . 2]" 1
7 1 3 ILE H 1 3 ILE HG12 3.650 . 5.500 3.562 2.315 5.118 . 0 0 "[ . 1 . 2]" 1
8 1 3 ILE H 1 3 ILE HG13 3.650 . 5.500 3.121 2.222 4.576 . 0 0 "[ . 1 . 2]" 1
9 1 3 ILE H 1 18 GLY H 2.875 . 3.950 3.700 3.090 4.035 0.085 8 0 "[ . 1 . 2]" 1
10 1 3 ILE HA 1 4 CYS H 2.160 . 2.520 2.183 2.110 2.331 . 0 0 "[ . 1 . 2]" 1
11 1 3 ILE HB 1 4 CYS H 2.935 . 4.070 4.020 2.836 4.171 0.101 14 0 "[ . 1 . 2]" 1
12 1 3 ILE MG 1 4 CYS QB 3.640 . 5.480 4.387 3.311 5.466 . 0 0 "[ . 1 . 2]" 1
13 1 4 CYS H 1 4 CYS HB2 2.750 . 3.700 2.869 2.495 3.345 . 0 0 "[ . 1 . 2]" 1
14 1 4 CYS H 1 4 CYS HB3 2.750 . 3.700 3.479 2.946 3.836 0.136 20 0 "[ . 1 . 2]" 1
15 1 4 CYS HA 1 5 ARG H 2.285 . 2.770 2.189 2.113 2.281 . 0 0 "[ . 1 . 2]" 1
16 1 4 CYS HA 1 17 CYS HA 2.225 . 2.650 1.916 1.735 2.277 0.065 12 0 "[ . 1 . 2]" 1
17 1 4 CYS HA 1 18 GLY H 2.595 . 3.390 3.426 3.239 3.574 0.184 3 0 "[ . 1 . 2]" 1
18 1 4 CYS QB 1 5 ARG H 3.055 . 4.310 3.484 2.926 4.007 . 0 0 "[ . 1 . 2]" 1
19 1 4 CYS HB2 1 5 ARG H 3.155 . 4.510 4.341 3.984 4.614 0.104 12 0 "[ . 1 . 2]" 1
20 1 4 CYS HB3 1 5 ARG H 3.155 . 4.510 3.704 3.007 4.400 . 0 0 "[ . 1 . 2]" 1
21 1 5 ARG H 1 5 ARG QB 2.810 . 3.820 2.780 2.615 3.184 . 0 0 "[ . 1 . 2]" 1
22 1 5 ARG H 1 16 ILE H 2.485 . 3.170 3.280 3.222 3.356 0.186 12 0 "[ . 1 . 2]" 1
23 1 5 ARG H 1 17 CYS HA 2.520 . 3.240 3.282 3.058 3.375 0.135 14 0 "[ . 1 . 2]" 1
24 1 5 ARG HA 1 6 CYS H 2.255 . 2.710 2.274 2.138 2.733 0.023 6 0 "[ . 1 . 2]" 1
25 1 6 CYS H 1 6 CYS QB 2.735 . 3.670 2.614 2.404 2.806 . 0 0 "[ . 1 . 2]" 1
26 1 6 CYS HA 1 7 ILE H 2.250 . 2.700 2.145 2.096 2.210 . 0 0 "[ . 1 . 2]" 1
27 1 6 CYS HA 1 15 CYS HA 2.255 . 2.710 1.999 1.708 2.259 0.092 17 0 "[ . 1 . 2]" 1
28 1 6 CYS HA 1 15 CYS HB2 3.400 . 5.000 4.040 2.703 5.028 0.028 15 0 "[ . 1 . 2]" 1
29 1 6 CYS HA 1 15 CYS HB3 3.400 . 5.000 4.647 3.589 5.045 0.045 9 0 "[ . 1 . 2]" 1
30 1 6 CYS QB 1 7 ILE H 2.780 . 3.760 3.141 2.920 3.668 . 0 0 "[ . 1 . 2]" 1
31 1 6 CYS HB2 1 7 ILE H 2.935 . 4.070 4.122 4.001 4.239 0.169 5 0 "[ . 1 . 2]" 1
32 1 6 CYS HB3 1 7 ILE H 2.935 . 4.070 3.267 2.999 4.017 . 0 0 "[ . 1 . 2]" 1
33 1 7 ILE H 1 7 ILE HB 2.595 . 3.390 2.994 2.687 3.594 0.204 2 0 "[ . 1 . 2]" 1
34 1 7 ILE H 1 7 ILE HG12 3.650 . 5.500 3.643 1.967 5.122 . 0 0 "[ . 1 . 2]" 1
35 1 7 ILE H 1 7 ILE HG13 3.650 . 5.500 3.758 2.483 4.788 . 0 0 "[ . 1 . 2]" 1
36 1 7 ILE H 1 14 ARG H 2.705 . 3.610 3.141 2.861 3.626 0.016 13 0 "[ . 1 . 2]" 1
37 1 7 ILE H 1 15 CYS HA 3.400 . 5.000 3.183 2.206 3.589 . 0 0 "[ . 1 . 2]" 1
38 1 7 ILE HA 1 8 CYS H 2.195 . 2.590 2.195 2.118 2.282 . 0 0 "[ . 1 . 2]" 1
39 1 7 ILE HB 1 8 CYS H 2.830 . 3.860 3.953 3.609 4.086 0.226 20 0 "[ . 1 . 2]" 1
40 1 7 ILE MG 1 8 CYS H 3.870 . 5.940 2.776 1.915 3.984 . 0 0 "[ . 1 . 2]" 1
41 1 8 CYS H 1 8 CYS QB 2.745 . 3.690 2.804 2.721 2.872 . 0 0 "[ . 1 . 2]" 1
42 1 8 CYS H 1 9 GLY QA 3.315 . 4.830 4.362 4.285 4.455 . 0 0 "[ . 1 . 2]" 1
43 1 8 CYS HA 1 9 GLY H 2.285 . 2.770 2.231 2.171 2.277 . 0 0 "[ . 1 . 2]" 1
44 1 8 CYS HA 1 13 CYS HA 2.115 . 2.430 1.931 1.853 1.998 . 0 0 "[ . 1 . 2]" 1
45 1 8 CYS HA 1 13 CYS HB2 3.400 . 5.000 3.571 3.183 4.043 . 0 0 "[ . 1 . 2]" 1
46 1 8 CYS HA 1 13 CYS HB3 3.400 . 5.000 4.068 3.110 4.663 . 0 0 "[ . 1 . 2]" 1
47 1 8 CYS HA 1 14 ARG H 2.660 . 3.520 3.492 3.354 3.589 0.069 12 0 "[ . 1 . 2]" 1
48 1 8 CYS QB 1 9 GLY H 2.790 . 3.780 3.180 2.676 3.618 . 0 0 "[ . 1 . 2]" 1
49 1 8 CYS HB2 1 9 GLY H 2.935 . 4.070 4.034 3.849 4.145 0.075 11 0 "[ . 1 . 2]" 1
50 1 8 CYS HB2 1 13 CYS HA 3.400 . 5.000 3.525 2.761 4.065 . 0 0 "[ . 1 . 2]" 1
51 1 8 CYS HB3 1 9 GLY H 2.935 . 4.070 3.386 2.730 3.996 . 0 0 "[ . 1 . 2]" 1
52 1 9 GLY H 1 12 ILE H 2.735 . 3.670 3.667 3.539 3.741 0.071 18 0 "[ . 1 . 2]" 1
53 1 9 GLY H 1 13 CYS HA 2.750 . 3.700 3.541 3.494 3.615 . 0 0 "[ . 1 . 2]" 1
54 1 9 GLY QA 1 10 ARG H 2.330 . 2.860 2.166 2.098 2.189 . 0 0 "[ . 1 . 2]" 1
55 1 9 GLY HA2 1 10 ARG H 2.470 . 3.140 2.988 2.884 3.182 0.042 14 0 "[ . 1 . 2]" 1
56 1 9 GLY HA3 1 10 ARG H 2.470 . 3.140 2.224 2.135 2.268 . 0 0 "[ . 1 . 2]" 1
57 1 10 ARG H 1 10 ARG HA 2.225 . 2.650 2.855 2.816 2.906 0.256 14 0 "[ . 1 . 2]" 1
58 1 10 ARG H 1 10 ARG HB2 3.000 . 4.200 2.658 2.236 3.605 . 0 0 "[ . 1 . 2]" 1
59 1 10 ARG H 1 10 ARG QB 2.730 . 3.660 2.387 2.212 2.670 . 0 0 "[ . 1 . 2]" 1
60 1 10 ARG H 1 10 ARG HB3 3.000 . 4.200 3.166 2.582 3.686 . 0 0 "[ . 1 . 2]" 1
61 1 10 ARG H 1 10 ARG QD 4.090 . 6.380 3.710 2.238 4.697 . 0 0 "[ . 1 . 2]" 1
62 1 10 ARG H 1 11 GLY H 2.580 . 3.360 3.385 2.928 3.475 0.115 9 0 "[ . 1 . 2]" 1
63 1 10 ARG HA 1 11 GLY H 2.505 . 3.210 2.669 2.623 2.697 . 0 0 "[ . 1 . 2]" 1
64 1 10 ARG QB 1 11 GLY H 4.090 . 6.380 3.952 3.895 4.043 . 0 0 "[ . 1 . 2]" 1
65 1 11 GLY H 1 12 ILE H 2.440 . 3.080 2.684 2.338 2.797 . 0 0 "[ . 1 . 2]" 1
66 1 12 ILE H 1 12 ILE HB 2.410 . 3.020 2.649 2.525 3.027 0.007 10 0 "[ . 1 . 2]" 1
67 1 12 ILE H 1 12 ILE HG12 3.510 . 5.220 3.448 2.324 4.838 . 0 0 "[ . 1 . 2]" 1
68 1 12 ILE H 1 12 ILE QG 3.365 . 4.930 2.830 2.099 4.128 . 0 0 "[ . 1 . 2]" 1
69 1 12 ILE H 1 12 ILE HG13 3.510 . 5.220 3.474 2.120 4.629 . 0 0 "[ . 1 . 2]" 1
70 1 12 ILE HA 1 13 CYS H 2.350 . 2.900 2.182 2.109 2.287 . 0 0 "[ . 1 . 2]" 1
71 1 12 ILE HB 1 13 CYS H 2.875 . 3.950 4.008 3.957 4.099 0.149 9 0 "[ . 1 . 2]" 1
72 1 12 ILE MG 1 13 CYS H 3.235 . 4.670 2.617 2.008 4.148 . 0 0 "[ . 1 . 2]" 1
73 1 13 CYS H 1 13 CYS QB 2.735 . 3.670 2.833 2.784 2.869 . 0 0 "[ . 1 . 2]" 1
74 1 13 CYS HA 1 14 ARG H 2.270 . 2.740 2.135 2.091 2.228 . 0 0 "[ . 1 . 2]" 1
75 1 13 CYS QB 1 14 ARG H 3.110 . 4.420 3.658 3.152 3.984 . 0 0 "[ . 1 . 2]" 1
76 1 14 ARG H 1 14 ARG HB2 2.830 . 3.860 3.437 2.827 3.983 0.123 3 0 "[ . 1 . 2]" 1
77 1 14 ARG H 1 14 ARG QB 2.710 . 3.620 2.919 2.739 3.280 . 0 0 "[ . 1 . 2]" 1
78 1 14 ARG H 1 14 ARG HB3 2.830 . 3.860 3.293 2.896 3.876 0.016 11 0 "[ . 1 . 2]" 1
79 1 14 ARG H 1 14 ARG QG 4.090 . 6.380 3.533 2.426 4.347 . 0 0 "[ . 1 . 2]" 1
80 1 14 ARG HA 1 15 CYS H 2.210 . 2.620 2.204 2.141 2.295 . 0 0 "[ . 1 . 2]" 1
81 1 15 CYS H 1 15 CYS HA 2.240 . 2.680 2.889 2.837 2.911 0.231 7 0 "[ . 1 . 2]" 1
82 1 15 CYS H 1 15 CYS HB2 2.455 . 3.110 2.764 2.127 3.142 0.032 16 0 "[ . 1 . 2]" 1
83 1 15 CYS H 1 15 CYS QB 2.355 . 2.910 2.454 2.105 2.678 . 0 0 "[ . 1 . 2]" 1
84 1 15 CYS H 1 15 CYS HB3 2.455 . 3.110 2.915 2.650 3.456 0.346 17 0 "[ . 1 . 2]" 1
85 1 16 ILE H 1 16 ILE HA 2.300 . 2.800 2.920 2.912 2.932 0.132 2 0 "[ . 1 . 2]" 1
86 1 16 ILE H 1 16 ILE HB 2.285 . 2.770 2.729 2.581 2.795 0.025 10 0 "[ . 1 . 2]" 1
87 1 16 ILE H 1 16 ILE HG12 3.555 . 5.310 3.532 2.396 4.563 . 0 0 "[ . 1 . 2]" 1
88 1 16 ILE H 1 16 ILE QG 3.275 . 4.750 2.916 2.374 3.564 . 0 0 "[ . 1 . 2]" 1
89 1 16 ILE H 1 16 ILE HG13 3.555 . 5.310 3.614 2.438 4.493 . 0 0 "[ . 1 . 2]" 1
90 1 16 ILE H 1 16 ILE MG 3.250 . 4.700 3.867 3.817 3.901 . 0 0 "[ . 1 . 2]" 1
91 1 17 CYS H 1 17 CYS HB2 2.640 . 3.480 3.235 2.594 3.414 . 0 0 "[ . 1 . 2]" 1
92 1 17 CYS H 1 17 CYS HB3 2.640 . 3.480 2.952 2.626 3.725 0.245 15 0 "[ . 1 . 2]" 1
93 1 17 CYS HA 1 18 GLY H 2.240 . 2.680 2.180 2.117 2.346 . 0 0 "[ . 1 . 2]" 1
94 1 17 CYS QB 1 18 GLY H 3.160 . 4.520 3.628 3.017 3.827 . 0 0 "[ . 1 . 2]" 1
stop_
save_