Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
555057 | 2lx4 RC | 18658 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lx4
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 112
_Distance_constraint_stats_list.Viol_count 589
_Distance_constraint_stats_list.Viol_total 5133.772
_Distance_constraint_stats_list.Viol_max 2.448
_Distance_constraint_stats_list.Viol_rms 0.6136
_Distance_constraint_stats_list.Viol_average_all_restraints 0.4584
_Distance_constraint_stats_list.Viol_average_violations_only 0.8716
_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 MET 16.661 0.863 5 10 [*-**+*****]
1 2 GLY 8.239 0.863 5 10 [*-**+*****]
1 3 SER 19.664 1.405 6 10 [*****+*-**]
1 4 LEU 32.918 1.405 6 10 [*****+*-**]
1 5 PHE 45.581 1.676 3 10 [**+******-]
1 6 ARG 54.417 1.726 5 10 [****+-****]
1 7 SER 63.304 2.244 9 10 [********+-]
1 8 GLU 132.124 2.244 9 10 [*******-+*]
1 9 SER 57.499 1.676 3 10 [**+*******]
1 10 MET 77.834 1.591 9 10 [**-*****+*]
1 11 CYS 80.406 2.158 1 10 [+*-*******]
1 12 LEU 101.565 2.150 3 10 [**+***-***]
1 13 ALA 40.872 1.407 8 10 [**-****+**]
1 14 GLN 117.856 2.448 6 10 [****-+****]
1 15 LEU 44.570 1.371 4 10 [***+-*****]
1 16 PHE 68.322 2.150 3 10 [**+*-*****]
1 17 LEU 43.463 2.448 6 10 [**-**+****]
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 MET H1 1 1 MET HA . . 2.120 2.941 2.923 2.947 0.827 7 10 [******+-**] 1
2 1 1 MET H1 1 1 MET HB2 . . 3.900 3.838 3.809 3.921 0.021 8 0 "[ . 1]" 1
3 1 1 MET H1 1 1 MET HB3 . . 3.040 3.077 3.049 3.140 0.100 2 0 "[ . 1]" 1
4 1 1 MET H1 1 2 GLY H . . 2.560 1.947 1.869 2.202 . 0 0 "[ . 1]" 1
5 1 1 MET H1 1 2 GLY QA . . 2.980 3.785 3.702 3.843 0.863 5 10 [*-**+*****] 1
6 1 1 MET HB2 1 2 GLY H . . 5.030 4.004 3.863 4.537 . 0 0 "[ . 1]" 1
7 1 1 MET HB3 1 2 GLY H . . 5.070 4.035 3.898 4.524 . 0 0 "[ . 1]" 1
8 1 2 GLY H 1 3 SER H . . 2.350 2.302 1.942 2.436 0.086 8 0 "[ . 1]" 1
9 1 3 SER H 1 3 SER QB . . 3.000 2.768 2.349 2.974 . 0 0 "[ . 1]" 1
10 1 3 SER H 1 4 LEU H . . 2.180 3.149 2.625 3.350 1.170 1 9 [+*******-1] 1
11 1 3 SER HA 1 4 LEU H . . 2.160 2.870 2.308 3.565 1.405 6 6 "[ -**.+ **]" 1
12 1 3 SER QB 1 4 LEU H . . 3.550 3.326 1.882 4.063 0.513 5 2 "[ + - 1]" 1
13 1 3 SER QB 1 5 PHE QB . . 5.960 4.476 3.232 5.585 . 0 0 "[ . 1]" 1
14 1 4 LEU H 1 4 LEU QB . . 2.910 2.447 2.064 3.008 0.098 10 0 "[ . 1]" 1
15 1 4 LEU H 1 4 LEU QD . . 3.340 3.322 1.804 4.040 0.700 10 1 "[ . +]" 1
16 1 4 LEU HA 1 5 PHE H . . 2.200 2.813 2.140 3.568 1.368 6 5 "[* *.+ * -]" 1
17 1 4 LEU QB 1 5 PHE H . . 3.150 3.338 2.285 3.732 0.582 8 3 "[ * + -]" 1
18 1 4 LEU QD 1 5 PHE H . . 4.180 2.386 1.851 3.634 . 0 0 "[ . 1]" 1
19 1 4 LEU QD 1 5 PHE QB . . 3.780 3.721 2.964 4.191 0.411 9 0 "[ . 1]" 1
20 1 5 PHE H 1 5 PHE QB . . 2.980 2.592 2.060 2.998 0.018 3 0 "[ . 1]" 1
21 1 5 PHE H 1 6 ARG HB2 . . 6.800 4.383 3.706 5.096 . 0 0 "[ . 1]" 1
22 1 5 PHE HA 1 6 ARG H . . 2.200 3.409 2.978 3.497 1.297 2 10 [*+*******-] 1
23 1 5 PHE HA 1 8 GLU H . . 2.640 3.306 3.037 3.865 1.225 9 7 "[*-**.* +*]" 1
24 1 5 PHE HA 1 9 SER H . . 2.620 4.146 3.865 4.296 1.676 3 10 [**+*****-*] 1
25 1 5 PHE QB 1 6 ARG H . . 4.040 3.330 2.785 3.743 . 0 0 "[ . 1]" 1
26 1 5 PHE QB 1 8 GLU H . . 6.690 4.797 4.572 5.226 . 0 0 "[ . 1]" 1
27 1 6 ARG H 1 6 ARG HB2 . . 3.440 2.511 2.072 3.018 . 0 0 "[ . 1]" 1
28 1 6 ARG H 1 6 ARG HB3 . . 3.090 2.794 2.202 3.571 0.481 7 0 "[ . 1]" 1
29 1 6 ARG H 1 7 SER H . . 2.410 2.765 2.554 2.903 0.493 5 0 "[ . 1]" 1
30 1 6 ARG H 1 8 GLU H . . 3.140 3.897 3.401 4.154 1.014 1 8 "[+****-** 1]" 1
31 1 6 ARG HA 1 7 SER H . . 2.200 3.549 3.492 3.571 1.371 10 10 [-********+] 1
32 1 6 ARG HA 1 8 GLU H . . 2.700 4.373 4.151 4.426 1.726 5 10 [****+***-*] 1
33 1 6 ARG HB2 1 7 SER H . . 3.870 3.461 2.462 3.973 0.103 3 0 "[ . 1]" 1
34 1 6 ARG HB2 1 8 GLU H . . 6.340 5.423 4.793 5.827 . 0 0 "[ . 1]" 1
35 1 6 ARG HB2 1 9 SER H . . 6.230 5.910 5.523 6.142 . 0 0 "[ . 1]" 1
36 1 6 ARG HB2 1 9 SER HB2 . . 6.120 5.980 5.722 6.187 0.067 8 0 "[ . 1]" 1
37 1 6 ARG HB3 1 8 GLU H . . 7.230 4.897 4.450 5.624 . 0 0 "[ . 1]" 1
38 1 7 SER H 1 7 SER HB2 . . 3.290 2.979 2.168 3.152 . 0 0 "[ . 1]" 1
39 1 7 SER H 1 7 SER HB3 . . 3.360 3.455 3.409 3.554 0.194 9 0 "[ . 1]" 1
40 1 7 SER H 1 8 GLU H . . 2.360 2.541 2.436 2.703 0.343 9 0 "[ . 1]" 1
41 1 7 SER H 1 8 GLU HA . . 3.060 5.148 5.036 5.304 2.244 9 10 [*******-+*] 1
42 1 7 SER HA 1 8 GLU H . . 2.270 3.500 3.470 3.520 1.250 1 10 [+*******-*] 1
43 1 7 SER HA 1 10 MET H . . 2.640 3.475 3.181 3.961 1.321 1 10 [+********-] 1
44 1 7 SER HB2 1 8 GLU H . . 3.840 2.982 2.891 3.130 . 0 0 "[ . 1]" 1
45 1 7 SER HB2 1 9 SER H . . 5.040 5.194 5.088 5.300 0.260 3 0 "[ . 1]" 1
46 1 7 SER HB3 1 8 GLU H . . 4.160 4.104 3.400 4.268 0.108 10 0 "[ . 1]" 1
47 1 8 GLU H 1 9 SER H . . 2.250 2.670 2.358 2.861 0.611 3 5 "[ *+ * *- 1]" 1
48 1 8 GLU H 1 10 MET H . . 2.810 4.176 4.118 4.226 1.416 8 10 [***-***+**] 1
49 1 8 GLU H 1 11 CYS H . . 3.270 4.735 4.710 4.777 1.507 6 10 [*****+-***] 1
50 1 8 GLU HA 1 9 SER H . . 2.630 3.527 3.502 3.556 0.926 3 10 [**+*****-*] 1
51 1 8 GLU HA 1 10 MET H . . 3.030 4.301 4.115 4.470 1.440 9 10 [*******-+*] 1
52 1 8 GLU HA 1 11 CYS H . . 2.120 3.287 3.139 3.357 1.237 6 10 [*****+*-**] 1
53 1 8 GLU HA 1 11 CYS HB2 . . 4.280 2.316 2.103 2.544 . 0 0 "[ . 1]" 1
54 1 8 GLU HA 1 11 CYS HB3 . . 4.710 3.247 2.896 3.608 . 0 0 "[ . 1]" 1
55 1 9 SER H 1 9 SER HB2 . . 3.310 2.233 2.079 2.724 . 0 0 "[ . 1]" 1
56 1 9 SER H 1 9 SER HB3 . . 3.370 3.045 2.365 3.371 0.001 5 0 "[ . 1]" 1
57 1 9 SER H 1 10 MET H . . 2.210 2.684 2.580 2.748 0.538 5 3 "[ *- + 1]" 1
58 1 9 SER HA 1 10 MET H . . 2.300 3.527 3.512 3.550 1.250 9 10 [*******-+*] 1
59 1 9 SER HA 1 12 LEU H . . 2.580 3.608 3.592 3.633 1.053 9 10 [******-*+*] 1
60 1 9 SER HB2 1 10 MET H . . 3.830 3.442 3.150 3.941 0.111 9 0 "[ . 1]" 1
61 1 9 SER HB3 1 10 MET H . . 4.550 2.889 2.528 3.166 . 0 0 "[ . 1]" 1
62 1 10 MET H 1 10 MET HG2 . . 3.870 3.076 2.281 3.785 . 0 0 "[ . 1]" 1
63 1 10 MET H 1 10 MET HG3 . . 4.040 3.321 2.506 3.784 . 0 0 "[ . 1]" 1
64 1 10 MET HA 1 11 CYS H . . 2.310 3.368 3.335 3.400 1.090 8 10 [**-****+**] 1
65 1 10 MET HA 1 12 LEU H . . 2.610 4.151 4.076 4.201 1.591 9 10 [*******-+*] 1
66 1 10 MET HA 1 14 GLN QE . . 3.170 2.510 2.330 2.693 . 0 0 "[ . 1]" 1
67 1 10 MET HG2 1 11 CYS H . . 5.990 4.808 4.494 5.035 . 0 0 "[ . 1]" 1
68 1 10 MET HG3 1 11 CYS H . . 5.830 5.160 4.530 5.470 . 0 0 "[ . 1]" 1
69 1 11 CYS H 1 11 CYS HB2 . . 3.170 2.225 2.126 2.354 . 0 0 "[ . 1]" 1
70 1 11 CYS H 1 11 CYS HB3 . . 3.530 3.163 2.908 3.464 . 0 0 "[ . 1]" 1
71 1 11 CYS H 1 12 LEU H . . 2.080 2.303 2.162 2.386 0.306 4 0 "[ . 1]" 1
72 1 11 CYS HA 1 12 LEU H . . 2.400 3.485 3.456 3.508 1.108 9 10 [********+-] 1
73 1 11 CYS HA 1 14 GLN H . . 2.230 4.288 4.191 4.388 2.158 1 10 [+*-*******] 1
74 1 11 CYS HA 1 14 GLN QB . . 5.250 3.576 3.431 3.689 . 0 0 "[ . 1]" 1
75 1 11 CYS HA 1 14 GLN QE . . 3.030 4.015 3.859 4.131 1.101 4 10 [**-+******] 1
76 1 11 CYS HA 1 14 GLN HG2 . . 7.670 4.476 4.326 4.627 . 0 0 "[ . 1]" 1
77 1 11 CYS HA 1 14 GLN HG3 . . 6.760 6.031 5.873 6.181 . 0 0 "[ . 1]" 1
78 1 11 CYS HB2 1 12 LEU H . . 3.820 3.412 3.070 3.684 . 0 0 "[ . 1]" 1
79 1 11 CYS HB3 1 12 LEU H . . 4.020 3.168 2.892 3.538 . 0 0 "[ . 1]" 1
80 1 11 CYS HB3 1 14 GLN H . . 6.610 6.028 5.984 6.085 . 0 0 "[ . 1]" 1
81 1 12 LEU HA 1 13 ALA H . . 2.150 3.523 3.469 3.557 1.407 8 10 [**-****+**] 1
82 1 12 LEU HA 1 14 GLN H . . 2.510 4.200 4.189 4.213 1.703 6 10 [*****+-***] 1
83 1 12 LEU HA 1 15 LEU H . . 2.440 3.549 3.506 3.623 1.183 3 10 [-*+*******] 1
84 1 12 LEU HA 1 16 PHE H . . 2.530 4.638 4.617 4.680 2.150 3 10 [-*+*******] 1
85 1 13 ALA H 1 13 ALA MB . . 1.810 2.203 2.169 2.220 0.410 2 0 "[ . 1]" 1
86 1 13 ALA HA 1 14 GLN H . . 2.260 3.535 3.531 3.539 1.279 1 10 [+*-*******] 1
87 1 13 ALA HA 1 16 PHE H . . 2.400 3.445 3.438 3.449 1.049 4 10 [**-+******] 1
88 1 13 ALA MB 1 14 GLN QE . . 4.640 2.372 2.286 2.491 . 0 0 "[ . 1]" 1
89 1 14 GLN H 1 14 GLN QB . . 3.160 2.118 2.110 2.120 . 0 0 "[ . 1]" 1
90 1 14 GLN H 1 14 GLN HG2 . . 3.630 3.768 3.764 3.775 0.145 9 0 "[ . 1]" 1
91 1 14 GLN H 1 14 GLN HG3 . . 3.960 4.284 4.276 4.301 0.341 9 0 "[ . 1]" 1
92 1 14 GLN H 1 16 PHE H . . 2.960 3.716 3.713 3.718 0.758 1 10 [+*-*******] 1
93 1 14 GLN H 1 17 LEU H . . 2.690 5.137 5.136 5.138 2.448 6 10 [**-**+****] 1
94 1 14 GLN HA 1 14 GLN QE . . 3.130 2.954 2.924 2.964 . 0 0 "[ . 1]" 1
95 1 14 GLN HA 1 15 LEU H . . 2.750 3.567 3.566 3.568 0.818 5 10 [-***+*****] 1
96 1 14 GLN HA 1 16 PHE H . . 3.050 3.734 3.732 3.736 0.686 10 10 [*****-***+] 1
97 1 14 GLN QB 1 15 LEU H . . 4.020 2.440 2.437 2.449 . 0 0 "[ . 1]" 1
98 1 14 GLN QB 1 15 LEU HA . . 6.940 3.793 3.791 3.794 . 0 0 "[ . 1]" 1
99 1 14 GLN QB 1 16 PHE HA . . 5.960 6.572 6.569 6.578 0.618 9 10 [****-***+*] 1
100 1 14 GLN QB 1 17 LEU H . . 6.120 5.090 5.080 5.094 . 0 0 "[ . 1]" 1
101 1 14 GLN QE 1 17 LEU MD1 . . 4.870 3.490 3.440 3.511 . 0 0 "[ . 1]" 1
102 1 14 GLN HG3 1 15 LEU H . . 6.150 4.862 4.860 4.865 . 0 0 "[ . 1]" 1
103 1 14 GLN HG3 1 17 LEU H . . 6.810 6.472 6.457 6.482 . 0 0 "[ . 1]" 1
104 1 15 LEU H 1 15 LEU QD . . 3.260 2.621 2.497 2.657 . 0 0 "[ . 1]" 1
105 1 15 LEU H 1 16 PHE H . . 2.220 2.594 2.592 2.596 0.376 5 0 "[ . 1]" 1
106 1 15 LEU HA 1 16 PHE H . . 2.610 3.226 3.224 3.229 0.619 6 10 [****-+****] 1
107 1 15 LEU HA 1 17 LEU H . . 2.550 3.918 3.908 3.921 1.371 4 10 [**-+******] 1
108 1 15 LEU QD 1 16 PHE H . . 3.860 4.033 4.026 4.055 0.195 6 0 "[ . 1]" 1
109 1 16 PHE HA 1 17 LEU H . . 3.000 3.464 3.462 3.465 0.465 10 0 "[ . 1]" 1
110 1 17 LEU H 1 17 LEU MD1 . . 2.420 2.487 2.486 2.493 0.073 3 0 "[ . 1]" 1
111 1 17 LEU H 1 17 LEU MD2 . . 4.260 3.774 3.770 3.781 . 0 0 "[ . 1]" 1
112 1 17 LEU H 1 17 LEU HG . . 3.230 2.168 2.164 2.177 . 0 0 "[ . 1]" 1
stop_
save_