Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
583960 | 2mtu RC | 25187 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mtu
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 73
_Distance_constraint_stats_list.Viol_count 43
_Distance_constraint_stats_list.Viol_total 42.029
_Distance_constraint_stats_list.Viol_max 0.144
_Distance_constraint_stats_list.Viol_rms 0.0102
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0014
_Distance_constraint_stats_list.Viol_average_violations_only 0.0489
_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 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 CYS 0.008 0.008 15 0 "[ . 1 . 2]"
1 3 ABA 0.005 0.005 4 0 "[ . 1 . 2]"
1 4 SER 0.005 0.005 4 0 "[ . 1 . 2]"
1 5 ASP 1.119 0.101 15 0 "[ . 1 . 2]"
1 6 PRO 1.112 0.101 15 0 "[ . 1 . 2]"
1 7 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 CYS 0.163 0.084 10 0 "[ . 1 . 2]"
1 9 ARG 0.444 0.078 13 0 "[ . 1 . 2]"
1 10 TYR 0.058 0.032 19 0 "[ . 1 . 2]"
1 11 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 ABA 0.382 0.144 17 0 "[ . 1 . 2]"
1 13 ARG 0.324 0.144 17 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 1 GLY HA3 1 2 CYS H 3.040 . 3.040 2.511 2.148 3.035 . 0 0 "[ . 1 . 2]" 1
2 1 2 CYS H 1 2 CYS HB2 3.940 . 3.940 3.567 2.507 3.728 . 0 0 "[ . 1 . 2]" 1
3 1 2 CYS H 1 2 CYS QB 3.380 . 3.380 2.843 2.299 3.083 . 0 0 "[ . 1 . 2]" 1
4 1 2 CYS H 1 2 CYS HB3 3.940 . 3.940 3.025 2.671 3.475 . 0 0 "[ . 1 . 2]" 1
5 1 2 CYS HA 1 5 ASP QB 5.340 . 5.340 4.248 3.137 5.348 0.008 15 0 "[ . 1 . 2]" 1
6 1 2 CYS HA 1 8 CYS QB 5.340 . 5.340 4.296 4.084 4.840 . 0 0 "[ . 1 . 2]" 1
7 1 2 CYS QB 1 5 ASP QB 4.850 . 4.850 2.770 2.276 4.183 . 0 0 "[ . 1 . 2]" 1
8 1 2 CYS QB 1 8 CYS QB 4.810 . 4.810 2.334 2.170 3.092 . 0 0 "[ . 1 . 2]" 1
9 1 3 ABA HA 1 5 ASP H 4.560 . 4.560 3.864 3.625 4.081 . 0 0 "[ . 1 . 2]" 1
10 1 3 ABA HB2 1 4 SER H 4.120 . 4.120 3.493 2.950 4.125 0.005 4 0 "[ . 1 . 2]" 1
11 1 4 SER H 1 4 SER HB2 4.100 . 4.100 3.536 2.480 3.615 . 0 0 "[ . 1 . 2]" 1
12 1 4 SER H 1 4 SER QB 3.430 . 3.430 2.473 2.443 2.540 . 0 0 "[ . 1 . 2]" 1
13 1 4 SER H 1 4 SER HB3 4.100 . 4.100 2.579 2.492 3.668 . 0 0 "[ . 1 . 2]" 1
14 1 4 SER HB2 1 5 ASP H 5.060 . 5.060 3.999 3.618 4.225 . 0 0 "[ . 1 . 2]" 1
15 1 4 SER HB3 1 5 ASP H 5.060 . 5.060 4.079 3.972 4.315 . 0 0 "[ . 1 . 2]" 1
16 1 5 ASP H 1 5 ASP HB2 3.800 . 3.800 2.562 2.437 3.401 . 0 0 "[ . 1 . 2]" 1
17 1 5 ASP H 1 5 ASP QB 3.280 . 3.280 2.475 2.400 2.573 . 0 0 "[ . 1 . 2]" 1
18 1 5 ASP H 1 5 ASP HB3 3.800 . 3.800 3.618 2.494 3.766 . 0 0 "[ . 1 . 2]" 1
19 1 5 ASP H 1 8 CYS QB 4.540 . 4.540 3.722 3.076 4.120 . 0 0 "[ . 1 . 2]" 1
20 1 5 ASP HA 1 6 PRO HD2 3.410 . 3.410 2.275 2.108 2.401 . 0 0 "[ . 1 . 2]" 1
21 1 5 ASP HA 1 6 PRO QD 2.920 . 2.920 2.033 1.934 2.083 . 0 0 "[ . 1 . 2]" 1
22 1 5 ASP HA 1 6 PRO HD3 3.410 . 3.410 2.300 2.163 2.369 . 0 0 "[ . 1 . 2]" 1
23 1 5 ASP HA 1 6 PRO QG 4.720 . 4.720 3.952 3.854 4.012 . 0 0 "[ . 1 . 2]" 1
24 1 5 ASP HA 1 7 ARG H 5.190 . 5.190 3.715 3.598 3.976 . 0 0 "[ . 1 . 2]" 1
25 1 5 ASP QB 1 6 PRO QD 3.000 . 3.000 3.028 2.639 3.101 0.101 15 0 "[ . 1 . 2]" 1
26 1 5 ASP QB 1 7 ARG H 4.460 . 4.460 2.903 2.694 3.768 . 0 0 "[ . 1 . 2]" 1
27 1 5 ASP QB 1 8 CYS QB 3.000 . 3.000 2.427 2.170 2.792 . 0 0 "[ . 1 . 2]" 1
28 1 6 PRO QD 1 7 ARG H 4.090 . 4.090 2.574 2.313 2.819 . 0 0 "[ . 1 . 2]" 1
29 1 6 PRO QG 1 7 ARG H 4.430 . 4.430 2.984 2.489 3.877 . 0 0 "[ . 1 . 2]" 1
30 1 7 ARG H 1 7 ARG HB2 4.040 . 4.040 2.486 2.369 3.605 . 0 0 "[ . 1 . 2]" 1
31 1 7 ARG H 1 7 ARG QB 3.450 . 3.450 2.396 2.337 2.498 . 0 0 "[ . 1 . 2]" 1
32 1 7 ARG H 1 7 ARG HB3 4.040 . 4.040 3.548 2.547 3.620 . 0 0 "[ . 1 . 2]" 1
33 1 7 ARG H 1 7 ARG QD 5.010 . 5.010 3.886 3.594 4.336 . 0 0 "[ . 1 . 2]" 1
34 1 7 ARG H 1 7 ARG QG 3.620 . 3.620 2.308 2.021 2.434 . 0 0 "[ . 1 . 2]" 1
35 1 7 ARG H 1 8 CYS H 3.470 . 3.470 2.454 2.390 2.574 . 0 0 "[ . 1 . 2]" 1
36 1 7 ARG HA 1 7 ARG QG 3.670 . 3.670 2.538 2.283 3.307 . 0 0 "[ . 1 . 2]" 1
37 1 7 ARG QB 1 7 ARG HE 4.160 . 4.160 3.085 2.138 4.122 . 0 0 "[ . 1 . 2]" 1
38 1 7 ARG QB 1 8 CYS H 4.080 . 4.080 3.215 2.890 3.672 . 0 0 "[ . 1 . 2]" 1
39 1 7 ARG HB2 1 8 CYS H 4.760 . 4.760 3.359 2.971 4.132 . 0 0 "[ . 1 . 2]" 1
40 1 7 ARG HB3 1 8 CYS H 4.760 . 4.760 4.143 3.957 4.242 . 0 0 "[ . 1 . 2]" 1
41 1 7 ARG QG 1 8 CYS H 5.080 . 5.080 4.158 2.477 4.366 . 0 0 "[ . 1 . 2]" 1
42 1 8 CYS H 1 8 CYS HB2 3.250 . 3.250 2.434 2.058 2.711 . 0 0 "[ . 1 . 2]" 1
43 1 8 CYS H 1 8 CYS HB3 3.250 . 3.250 2.709 2.482 3.334 0.084 10 0 "[ . 1 . 2]" 1
44 1 8 CYS H 1 9 ARG H 4.630 . 4.630 4.604 4.569 4.637 0.007 12 0 "[ . 1 . 2]" 1
45 1 8 CYS HA 1 9 ARG H 3.040 . 3.040 2.261 2.154 2.405 . 0 0 "[ . 1 . 2]" 1
46 1 8 CYS HA 1 10 TYR H 5.100 . 5.100 4.122 3.715 4.439 . 0 0 "[ . 1 . 2]" 1
47 1 8 CYS HB2 1 9 ARG H 4.600 . 4.600 4.121 3.969 4.246 . 0 0 "[ . 1 . 2]" 1
48 1 8 CYS HB3 1 9 ARG H 4.870 . 4.870 3.729 2.679 4.189 . 0 0 "[ . 1 . 2]" 1
49 1 9 ARG H 1 9 ARG QB 3.210 . 3.210 2.327 2.209 2.473 . 0 0 "[ . 1 . 2]" 1
50 1 9 ARG H 1 9 ARG QG 3.900 . 3.900 2.973 2.034 3.978 0.078 13 0 "[ . 1 . 2]" 1
51 1 9 ARG H 1 10 TYR H 3.590 . 3.590 2.710 2.632 2.784 . 0 0 "[ . 1 . 2]" 1
52 1 9 ARG H 1 10 TYR QB 5.340 . 5.340 4.583 4.434 4.738 . 0 0 "[ . 1 . 2]" 1
53 1 9 ARG QB 1 9 ARG HE 4.390 . 4.390 2.819 2.173 4.409 0.019 7 0 "[ . 1 . 2]" 1
54 1 9 ARG QB 1 10 TYR H 4.160 . 4.160 2.856 2.473 3.642 . 0 0 "[ . 1 . 2]" 1
55 1 9 ARG QG 1 10 TYR H 5.020 . 5.020 3.314 2.323 4.140 . 0 0 "[ . 1 . 2]" 1
56 1 10 TYR H 1 10 TYR HB2 3.860 . 3.860 2.758 2.563 3.046 . 0 0 "[ . 1 . 2]" 1
57 1 10 TYR H 1 10 TYR QB 3.390 . 3.390 2.341 2.274 2.425 . 0 0 "[ . 1 . 2]" 1
58 1 10 TYR H 1 10 TYR HB3 3.860 . 3.860 2.545 2.441 2.742 . 0 0 "[ . 1 . 2]" 1
59 1 10 TYR H 1 10 TYR QD 4.360 . 4.360 4.221 4.180 4.283 . 0 0 "[ . 1 . 2]" 1
60 1 10 TYR HA 1 10 TYR QD 3.530 . 3.530 2.601 2.339 2.953 . 0 0 "[ . 1 . 2]" 1
61 1 10 TYR HA 1 10 TYR QE 4.770 . 4.770 4.468 4.369 4.545 . 0 0 "[ . 1 . 2]" 1
62 1 10 TYR HA 1 11 ARG H 3.210 . 3.210 2.155 2.141 2.179 . 0 0 "[ . 1 . 2]" 1
63 1 10 TYR QB 1 11 ARG H 4.320 . 4.320 3.803 3.648 3.942 . 0 0 "[ . 1 . 2]" 1
64 1 10 TYR QD 1 12 ABA HB2 4.710 . 4.710 4.040 2.853 4.742 0.032 19 0 "[ . 1 . 2]" 1
65 1 10 TYR QE 1 12 ABA HB2 4.260 . 4.260 2.989 2.262 4.259 . 0 0 "[ . 1 . 2]" 1
66 1 11 ARG H 1 11 ARG HB2 4.120 . 4.120 2.766 2.324 3.851 . 0 0 "[ . 1 . 2]" 1
67 1 11 ARG H 1 11 ARG QB 3.460 . 3.460 2.507 2.295 3.059 . 0 0 "[ . 1 . 2]" 1
68 1 11 ARG H 1 11 ARG HB3 4.120 . 4.120 3.305 2.491 3.744 . 0 0 "[ . 1 . 2]" 1
69 1 11 ARG H 1 11 ARG QG 4.400 . 4.400 3.013 2.084 4.085 . 0 0 "[ . 1 . 2]" 1
70 1 12 ABA HA 1 13 ARG H 3.150 . 3.150 2.663 2.320 3.294 0.144 17 0 "[ . 1 . 2]" 1
71 1 12 ABA HB2 1 13 ARG H 4.160 . 4.160 2.630 1.836 4.097 . 0 0 "[ . 1 . 2]" 1
72 1 13 ARG H 1 13 ARG QB 3.620 . 3.620 2.710 2.313 3.394 . 0 0 "[ . 1 . 2]" 1
73 1 13 ARG H 1 13 ARG QG 4.470 . 4.470 2.822 1.840 4.171 . 0 0 "[ . 1 . 2]" 1
stop_
save_