Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
610397 | 2n9a RC | 25898 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n9a
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 102
_Distance_constraint_stats_list.Viol_count 252
_Distance_constraint_stats_list.Viol_total 1190.558
_Distance_constraint_stats_list.Viol_max 0.914
_Distance_constraint_stats_list.Viol_rms 0.0989
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0292
_Distance_constraint_stats_list.Viol_average_violations_only 0.2362
_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 LEU 0.491 0.257 20 0 "[ . 1 . 2]"
1 3 LEU 10.168 0.533 1 2 "[+ . 1 - . 2]"
1 4 SER 9.827 0.563 11 2 "[ -. 1+ . 2]"
1 5 LEU 24.402 0.845 3 11 "[**+*.** 1- **.** 2]"
1 6 ILE 9.713 0.533 1 2 "[+ . 1 - . 2]"
1 7 ARG 12.430 0.563 11 2 "[ -. 1+ . 2]"
1 8 LYS 9.201 0.406 3 0 "[ . 1 . 2]"
1 9 LEU 21.015 0.845 3 11 "[**+*.** 1- **.** 2]"
1 10 ILE 8.591 0.914 2 3 "[ +- . 1 * . 2]"
1 11 THR 4.848 0.914 2 3 "[ +- . 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 LEU HA 1 2 LEU QD 3.890 . 3.890 2.289 2.068 2.832 . 0 0 "[ . 1 . 2]" 1
2 1 2 LEU HA 1 3 LEU QD 5.500 . 5.500 4.839 3.823 5.481 . 0 0 "[ . 1 . 2]" 1
3 1 2 LEU HA 1 5 LEU H 4.290 . 4.290 3.876 3.659 4.303 0.013 7 0 "[ . 1 . 2]" 1
4 1 2 LEU HA 1 5 LEU HB2 4.100 . 4.100 3.580 2.641 4.357 0.257 20 0 "[ . 1 . 2]" 1
5 1 2 LEU HA 1 5 LEU QD 4.810 . 4.810 3.072 2.299 4.691 . 0 0 "[ . 1 . 2]" 1
6 1 2 LEU HA 1 6 ILE H 5.180 . 5.180 4.357 3.506 4.929 . 0 0 "[ . 1 . 2]" 1
7 1 2 LEU QD 1 3 LEU H 5.500 . 5.500 4.036 3.567 4.265 . 0 0 "[ . 1 . 2]" 1
8 1 2 LEU QD 1 5 LEU H 5.500 . 5.500 4.897 3.921 5.217 . 0 0 "[ . 1 . 2]" 1
9 1 2 LEU QD 1 5 LEU HB2 5.250 . 5.250 4.029 2.999 4.707 . 0 0 "[ . 1 . 2]" 1
10 1 2 LEU QD 1 6 ILE H 5.500 . 5.500 4.589 3.554 5.031 . 0 0 "[ . 1 . 2]" 1
11 1 3 LEU H 1 6 ILE MD 5.500 . 5.500 4.605 4.126 5.595 0.095 14 0 "[ . 1 . 2]" 1
12 1 3 LEU HA 1 5 LEU H 5.000 . 5.000 3.759 3.532 3.917 . 0 0 "[ . 1 . 2]" 1
13 1 3 LEU HA 1 6 ILE H 4.050 . 4.050 3.850 3.445 4.127 0.077 18 0 "[ . 1 . 2]" 1
14 1 3 LEU HA 1 6 ILE HB 3.520 . 3.520 3.492 2.868 3.697 0.177 13 0 "[ . 1 . 2]" 1
15 1 3 LEU HA 1 6 ILE MD 4.320 . 4.320 3.599 2.403 4.654 0.334 10 0 "[ . 1 . 2]" 1
16 1 3 LEU HA 1 6 ILE HG13 4.930 . 4.930 4.432 3.607 4.936 0.006 18 0 "[ . 1 . 2]" 1
17 1 3 LEU HA 1 7 ARG H 4.610 . 4.610 3.972 3.557 4.560 . 0 0 "[ . 1 . 2]" 1
18 1 3 LEU QB 1 4 SER H 3.170 . 3.170 3.055 2.199 3.552 0.382 8 0 "[ . 1 . 2]" 1
19 1 3 LEU QB 1 5 LEU H 4.660 . 4.660 4.684 4.345 4.920 0.260 4 0 "[ . 1 . 2]" 1
20 1 3 LEU QB 1 6 ILE H 5.270 . 5.270 5.488 4.993 5.803 0.533 1 2 "[+ . 1 - . 2]" 1
21 1 3 LEU QD 1 5 LEU H 5.450 . 5.450 5.241 4.784 5.407 . 0 0 "[ . 1 . 2]" 1
22 1 4 SER H 1 5 LEU H 3.280 . 3.280 2.584 2.092 3.130 . 0 0 "[ . 1 . 2]" 1
23 1 4 SER HA 1 7 ARG H 4.140 . 4.140 4.177 3.734 4.610 0.470 1 0 "[ . 1 . 2]" 1
24 1 4 SER HA 1 7 ARG QB 3.540 . 3.540 3.680 2.700 4.103 0.563 11 2 "[ -. 1+ . 2]" 1
25 1 4 SER HA 1 7 ARG QD 4.710 . 4.710 3.504 2.951 4.126 . 0 0 "[ . 1 . 2]" 1
26 1 4 SER QB 1 5 LEU H 4.240 . 4.240 3.488 3.068 3.964 . 0 0 "[ . 1 . 2]" 1
27 1 5 LEU H 1 5 LEU HB2 3.480 . 3.480 2.578 2.318 2.875 . 0 0 "[ . 1 . 2]" 1
28 1 5 LEU H 1 5 LEU HB3 3.500 . 3.500 3.430 2.728 3.766 0.266 7 0 "[ . 1 . 2]" 1
29 1 5 LEU H 1 5 LEU QD 5.060 . 5.060 2.971 2.253 3.925 . 0 0 "[ . 1 . 2]" 1
30 1 5 LEU H 1 6 ILE H 3.300 . 3.300 2.255 2.112 2.435 . 0 0 "[ . 1 . 2]" 1
31 1 5 LEU H 1 6 ILE HA 5.480 . 5.480 4.882 4.664 5.082 . 0 0 "[ . 1 . 2]" 1
32 1 5 LEU H 1 6 ILE MD 5.500 . 5.500 4.569 4.049 5.013 . 0 0 "[ . 1 . 2]" 1
33 1 5 LEU H 1 7 ARG H 4.530 . 4.530 3.330 2.814 3.913 . 0 0 "[ . 1 . 2]" 1
34 1 5 LEU H 1 7 ARG QB 5.500 . 5.500 4.513 3.671 5.014 . 0 0 "[ . 1 . 2]" 1
35 1 5 LEU H 1 9 LEU QD 5.500 . 5.500 5.724 5.396 6.127 0.627 3 1 "[ + . 1 . 2]" 1
36 1 5 LEU HA 1 5 LEU QD 3.910 . 3.910 2.633 2.020 3.099 . 0 0 "[ . 1 . 2]" 1
37 1 5 LEU HA 1 8 LYS H 4.180 . 4.180 4.050 3.579 4.392 0.212 3 0 "[ . 1 . 2]" 1
38 1 5 LEU HA 1 8 LYS HB2 4.140 . 4.140 4.265 3.269 4.546 0.406 3 0 "[ . 1 . 2]" 1
39 1 5 LEU HA 1 9 LEU H 5.280 . 5.280 5.782 5.211 6.125 0.845 3 11 "[**+*.** 1- **.** 2]" 1
40 1 5 LEU HB3 1 6 ILE H 4.310 . 4.310 3.047 2.237 3.509 . 0 0 "[ . 1 . 2]" 1
41 1 6 ILE H 1 6 ILE HB 3.190 . 3.190 2.694 2.457 2.979 . 0 0 "[ . 1 . 2]" 1
42 1 6 ILE H 1 6 ILE MD 4.770 . 4.770 3.245 2.432 3.547 . 0 0 "[ . 1 . 2]" 1
43 1 6 ILE H 1 6 ILE HG13 4.070 . 4.070 2.086 1.849 3.548 . 0 0 "[ . 1 . 2]" 1
44 1 6 ILE H 1 6 ILE MG 4.320 . 4.320 3.782 3.756 3.811 . 0 0 "[ . 1 . 2]" 1
45 1 6 ILE HA 1 6 ILE MD 4.360 . 4.360 3.861 2.561 4.032 . 0 0 "[ . 1 . 2]" 1
46 1 6 ILE HA 1 6 ILE HG13 3.870 . 3.870 3.185 2.949 3.964 0.094 14 0 "[ . 1 . 2]" 1
47 1 6 ILE HA 1 6 ILE MG 3.600 . 3.600 2.329 2.242 2.486 . 0 0 "[ . 1 . 2]" 1
48 1 6 ILE HA 1 8 LYS H 5.010 . 5.010 3.851 3.590 4.019 . 0 0 "[ . 1 . 2]" 1
49 1 6 ILE HA 1 9 LEU H 3.910 . 3.910 3.357 3.104 3.552 . 0 0 "[ . 1 . 2]" 1
50 1 6 ILE HA 1 9 LEU HB2 4.090 . 4.090 2.799 2.590 3.145 . 0 0 "[ . 1 . 2]" 1
51 1 6 ILE HA 1 9 LEU QD 4.150 . 4.150 2.255 2.129 2.439 . 0 0 "[ . 1 . 2]" 1
52 1 6 ILE HA 1 9 LEU HG 4.760 . 4.760 4.420 3.893 5.166 0.406 2 0 "[ . 1 . 2]" 1
53 1 6 ILE HA 1 10 ILE H 4.940 . 4.940 4.808 4.323 5.233 0.293 1 0 "[ . 1 . 2]" 1
54 1 6 ILE MD 1 7 ARG H 5.450 . 5.450 4.766 4.540 5.038 . 0 0 "[ . 1 . 2]" 1
55 1 6 ILE HG12 1 7 ARG H 5.500 . 5.500 5.163 4.082 5.352 . 0 0 "[ . 1 . 2]" 1
56 1 6 ILE HG13 1 7 ARG H 5.500 . 5.500 4.466 4.264 5.332 . 0 0 "[ . 1 . 2]" 1
57 1 6 ILE MG 1 7 ARG H 4.420 . 4.420 4.015 3.598 4.245 . 0 0 "[ . 1 . 2]" 1
58 1 6 ILE MG 1 7 ARG HA 4.590 . 4.590 4.268 3.906 4.544 . 0 0 "[ . 1 . 2]" 1
59 1 7 ARG H 1 7 ARG QB 3.040 . 3.040 2.339 2.137 2.451 . 0 0 "[ . 1 . 2]" 1
60 1 7 ARG H 1 7 ARG QD 5.410 . 5.410 4.297 3.816 4.564 . 0 0 "[ . 1 . 2]" 1
61 1 7 ARG H 1 7 ARG HG2 4.260 . 4.260 3.095 2.461 3.605 . 0 0 "[ . 1 . 2]" 1
62 1 7 ARG H 1 7 ARG HG3 4.650 . 4.650 2.694 2.329 3.300 . 0 0 "[ . 1 . 2]" 1
63 1 7 ARG H 1 8 LYS H 3.500 . 3.500 2.905 2.752 3.108 . 0 0 "[ . 1 . 2]" 1
64 1 7 ARG HA 1 7 ARG QD 4.240 . 4.240 4.162 3.536 4.459 0.219 3 0 "[ . 1 . 2]" 1
65 1 7 ARG HA 1 7 ARG HG3 3.940 . 3.940 3.663 3.247 3.814 . 0 0 "[ . 1 . 2]" 1
66 1 7 ARG HA 1 10 ILE H 4.160 . 4.160 3.568 3.174 3.918 . 0 0 "[ . 1 . 2]" 1
67 1 7 ARG HA 1 10 ILE HG12 4.010 . 4.010 2.658 2.275 3.306 . 0 0 "[ . 1 . 2]" 1
68 1 7 ARG HA 1 10 ILE HG13 4.160 . 4.160 2.272 2.076 2.707 . 0 0 "[ . 1 . 2]" 1
69 1 7 ARG HA 1 11 THR H 5.040 . 5.040 3.956 3.562 4.912 . 0 0 "[ . 1 . 2]" 1
70 1 7 ARG HA 1 11 THR MG 5.080 . 5.080 4.842 3.931 5.262 0.182 5 0 "[ . 1 . 2]" 1
71 1 7 ARG QB 1 8 LYS H 3.630 . 3.630 3.508 2.656 3.798 0.168 14 0 "[ . 1 . 2]" 1
72 1 7 ARG QB 1 11 THR H 5.460 . 5.460 4.861 4.407 5.893 0.433 13 0 "[ . 1 . 2]" 1
73 1 7 ARG QD 1 8 LYS H 5.500 . 5.500 4.327 2.769 5.691 0.191 7 0 "[ . 1 . 2]" 1
74 1 8 LYS H 1 8 LYS HB2 3.620 . 3.620 2.448 2.355 2.548 . 0 0 "[ . 1 . 2]" 1
75 1 8 LYS H 1 8 LYS HB3 3.520 . 3.520 3.614 2.812 3.679 0.159 3 0 "[ . 1 . 2]" 1
76 1 8 LYS H 1 9 LEU H 3.310 . 3.310 2.416 2.303 2.604 . 0 0 "[ . 1 . 2]" 1
77 1 8 LYS HB2 1 9 LEU H 4.000 . 4.000 3.342 3.060 3.984 . 0 0 "[ . 1 . 2]" 1
78 1 8 LYS QG 1 9 LEU H 5.470 . 5.470 4.399 4.255 4.509 . 0 0 "[ . 1 . 2]" 1
79 1 9 LEU H 1 9 LEU HB2 3.360 . 3.360 2.351 2.149 2.486 . 0 0 "[ . 1 . 2]" 1
80 1 9 LEU H 1 9 LEU HB3 3.970 . 3.970 3.589 3.457 3.664 . 0 0 "[ . 1 . 2]" 1
81 1 9 LEU H 1 9 LEU QD 4.530 . 4.530 2.914 2.229 3.405 . 0 0 "[ . 1 . 2]" 1
82 1 9 LEU H 1 9 LEU HG 3.610 . 3.610 3.251 2.791 4.016 0.406 2 0 "[ . 1 . 2]" 1
83 1 9 LEU HA 1 9 LEU QD 3.520 . 3.520 2.580 2.187 3.086 . 0 0 "[ . 1 . 2]" 1
84 1 9 LEU HB2 1 10 ILE H 3.210 . 3.210 3.305 2.907 3.712 0.502 3 1 "[ + . 1 . 2]" 1
85 1 9 LEU HB3 1 10 ILE H 4.290 . 4.290 3.996 3.618 4.303 0.013 3 0 "[ . 1 . 2]" 1
86 1 10 ILE H 1 10 ILE MD 5.030 . 5.030 3.606 3.256 4.073 . 0 0 "[ . 1 . 2]" 1
87 1 10 ILE H 1 10 ILE HG12 3.900 . 3.900 3.122 2.378 3.775 . 0 0 "[ . 1 . 2]" 1
88 1 10 ILE H 1 10 ILE HG13 3.930 . 3.930 2.127 1.876 2.612 . 0 0 "[ . 1 . 2]" 1
89 1 10 ILE H 1 10 ILE MG 4.050 . 4.050 2.872 2.438 3.172 . 0 0 "[ . 1 . 2]" 1
90 1 10 ILE H 1 11 THR H 3.460 . 3.460 2.415 2.114 2.849 . 0 0 "[ . 1 . 2]" 1
91 1 10 ILE H 1 11 THR MG 5.430 . 5.430 4.332 3.249 4.913 . 0 0 "[ . 1 . 2]" 1
92 1 10 ILE HA 1 10 ILE MG 3.540 . 3.540 2.247 2.208 2.284 . 0 0 "[ . 1 . 2]" 1
93 1 10 ILE HA 1 11 THR H 3.920 . 3.920 3.553 3.389 3.637 . 0 0 "[ . 1 . 2]" 1
94 1 10 ILE HA 1 11 THR MG 5.360 . 5.360 4.520 4.228 5.021 . 0 0 "[ . 1 . 2]" 1
95 1 10 ILE HB 1 11 THR H 4.530 . 4.530 3.740 2.950 4.236 . 0 0 "[ . 1 . 2]" 1
96 1 10 ILE HB 1 11 THR MG 4.670 . 4.670 4.043 3.252 5.584 0.914 2 3 "[ +- . 1 * . 2]" 1
97 1 10 ILE MD 1 11 THR H 5.490 . 5.490 2.907 2.206 4.211 . 0 0 "[ . 1 . 2]" 1
98 1 10 ILE HG12 1 11 THR H 4.930 . 4.930 4.021 3.367 4.781 . 0 0 "[ . 1 . 2]" 1
99 1 10 ILE HG13 1 11 THR H 5.280 . 5.280 2.465 1.713 3.257 0.087 4 0 "[ . 1 . 2]" 1
100 1 10 ILE MG 1 11 THR H 4.870 . 4.870 4.194 3.896 4.327 . 0 0 "[ . 1 . 2]" 1
101 1 11 THR H 1 11 THR MG 4.050 . 4.050 3.001 2.056 3.385 . 0 0 "[ . 1 . 2]" 1
102 1 11 THR HA 1 11 THR MG 3.610 . 3.610 2.454 2.252 3.278 . 0 0 "[ . 1 . 2]" 1
stop_
save_