Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
583406 | 2mgt RC | 19602 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mgt
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 230
_Distance_constraint_stats_list.Viol_count 1211
_Distance_constraint_stats_list.Viol_total 4164.370
_Distance_constraint_stats_list.Viol_max 0.936
_Distance_constraint_stats_list.Viol_rms 0.1055
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0453
_Distance_constraint_stats_list.Viol_average_violations_only 0.1719
_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 ASP 2.594 0.609 10 1 "[ . + . 2]"
1 3 ALA 7.047 0.609 10 1 "[ . + . 2]"
1 4 GLU 14.217 0.438 5 0 "[ . 1 . 2]"
1 5 PHE 28.765 0.529 2 2 "[ + . 1 - . 2]"
1 6 ARG 8.782 0.583 16 1 "[ . 1 .+ 2]"
1 7 ARG 13.112 0.936 13 2 "[ * . 1 + . 2]"
1 8 ASP 1.246 0.241 5 0 "[ . 1 . 2]"
1 9 SER 1.956 0.241 5 0 "[ . 1 . 2]"
1 10 GLY 9.495 0.649 14 8 "[ *- * * * *+.* 2]"
1 11 TYR 24.374 0.649 14 8 "[ *- * * * *+.* 2]"
1 12 GLU 8.680 0.402 4 0 "[ . 1 . 2]"
1 13 VAL 20.283 0.366 8 0 "[ . 1 . 2]"
1 14 HIS 6.625 0.351 3 0 "[ . 1 . 2]"
1 15 HIS 3.292 0.366 8 0 "[ . 1 . 2]"
1 16 GLN 4.648 0.524 16 3 "[ . 1 - .+* 2]"
1 17 LYS 0.182 0.112 18 0 "[ . 1 . 2]"
2 2 ASP 5.620 0.714 19 1 "[ . 1 . +2]"
2 3 ALA 9.930 0.714 19 1 "[ . 1 . +2]"
2 4 GLU 14.423 0.463 6 0 "[ . 1 . 2]"
2 5 PHE 31.522 0.579 19 1 "[ . 1 . +2]"
2 6 ARG 11.448 0.607 11 8 "[ * -* 1+** * *]"
2 7 ARG 11.282 0.406 10 0 "[ . 1 . 2]"
2 8 ASP 1.457 0.244 8 0 "[ . 1 . 2]"
2 9 SER 1.717 0.244 8 0 "[ . 1 . 2]"
2 10 GLY 9.992 0.696 5 8 "[ * *+* * * *. - 2]"
2 11 TYR 28.739 0.696 5 8 "[ * *+* * * *. - 2]"
2 12 GLU 9.534 0.349 16 0 "[ . 1 . 2]"
2 13 VAL 18.779 0.415 10 0 "[ . 1 . 2]"
2 14 HIS 6.536 0.362 4 0 "[ . 1 . 2]"
2 15 HIS 8.146 0.449 17 0 "[ . 1 . 2]"
2 16 GLN 8.896 0.628 5 3 "[ * + 1 . - 2]"
2 17 LYS 2.331 0.461 2 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 6 ARG QD 1 13 VAL HA 5.000 . 5.000 5.110 4.751 5.328 0.328 3 0 "[ . 1 . 2]" 1
2 1 5 PHE QD 1 13 VAL HA 5.500 . 5.500 5.353 4.528 5.785 0.285 10 0 "[ . 1 . 2]" 1
3 1 11 TYR QD 1 16 GLN QB 5.500 . 5.500 3.940 2.612 4.848 . 0 0 "[ . 1 . 2]" 1
4 1 11 TYR QD 1 16 GLN QG 5.500 . 5.500 4.467 3.011 5.569 0.069 7 0 "[ . 1 . 2]" 1
5 1 11 TYR HB3 1 13 VAL HA . . 4.500 4.401 4.156 4.551 0.051 9 0 "[ . 1 . 2]" 1
6 1 2 ASP HB3 1 5 PHE H 4.500 . 4.500 3.654 2.653 4.732 0.232 19 0 "[ . 1 . 2]" 1
7 1 2 ASP HB3 1 5 PHE QD 4.500 . 4.500 3.145 2.256 4.662 0.162 13 0 "[ . 1 . 2]" 1
8 1 3 ALA MB 1 5 PHE H 4.500 . 4.500 4.396 4.230 4.639 0.139 13 0 "[ . 1 . 2]" 1
9 1 3 ALA MB 1 7 ARG QD 5.500 . 5.500 5.544 5.232 5.817 0.317 13 0 "[ . 1 . 2]" 1
10 1 4 GLU QG 1 7 ARG HE 5.500 . 5.500 5.011 3.995 5.280 . 0 0 "[ . 1 . 2]" 1
11 1 5 PHE HA 1 7 ARG HE 4.500 . 4.500 4.290 3.929 4.643 0.143 11 0 "[ . 1 . 2]" 1
12 1 5 PHE QD 1 7 ARG H 5.000 . 5.000 5.170 4.472 5.529 0.529 2 2 "[ + . 1 - . 2]" 1
13 1 5 PHE QD 1 7 ARG HG2 5.000 . 5.000 4.817 4.191 5.309 0.309 4 0 "[ . 1 . 2]" 1
14 1 5 PHE HA 1 7 ARG HG2 5.500 . 5.500 2.704 2.289 3.127 . 0 0 "[ . 1 . 2]" 1
15 1 5 PHE QD 1 7 ARG QB 6.000 . 6.000 5.518 5.259 5.771 . 0 0 "[ . 1 . 2]" 1
16 1 7 ARG QB 1 11 TYR QE 4.500 . 4.500 2.619 2.161 3.884 . 0 0 "[ . 1 . 2]" 1
17 1 7 ARG HG2 1 11 TYR QE 4.500 . 4.500 3.761 2.790 4.761 0.261 8 0 "[ . 1 . 2]" 1
18 1 9 SER HA 1 11 TYR QD 6.000 . 6.000 5.214 3.999 5.959 . 0 0 "[ . 1 . 2]" 1
19 1 12 GLU QG 1 14 HIS H 5.000 . 5.000 2.879 2.251 4.778 . 0 0 "[ . 1 . 2]" 1
20 1 12 GLU HA 1 14 HIS H 4.000 . 4.000 3.708 3.447 4.178 0.178 20 0 "[ . 1 . 2]" 1
21 1 10 GLY QA 1 11 TYR QE 3.500 . 3.500 3.965 3.757 4.149 0.649 14 8 "[ *- * * * *+.* 2]" 1
22 1 11 TYR QD 1 13 VAL MG1 4.500 . 4.500 4.513 4.129 4.688 0.188 17 0 "[ . 1 . 2]" 1
23 1 11 TYR QD 1 13 VAL MG2 5.500 . 5.500 2.798 2.697 2.906 . 0 0 "[ . 1 . 2]" 1
24 1 11 TYR QE 1 13 VAL MG1 4.500 . 4.500 4.089 3.292 4.553 0.053 15 0 "[ . 1 . 2]" 1
25 1 11 TYR QE 1 13 VAL MG2 4.500 . 4.500 3.075 2.964 3.194 . 0 0 "[ . 1 . 2]" 1
26 1 13 VAL H 1 15 HIS H 4.500 . 4.500 4.605 4.366 4.866 0.366 8 0 "[ . 1 . 2]" 1
27 1 2 ASP HB3 1 3 ALA H . . 3.500 3.362 2.278 4.109 0.609 10 1 "[ . + . 2]" 1
28 1 2 ASP HA 1 3 ALA H 3.500 . 3.500 2.451 2.101 3.570 0.070 19 0 "[ . 1 . 2]" 1
29 1 2 ASP HA 1 3 ALA MB 5.500 . 5.500 4.128 3.726 5.031 . 0 0 "[ . 1 . 2]" 1
30 1 2 ASP HB3 1 3 ALA MB 5.500 . 5.500 4.593 3.593 5.375 . 0 0 "[ . 1 . 2]" 1
31 1 3 ALA MB 1 4 GLU QG . . 4.000 4.034 3.224 4.215 0.215 13 0 "[ . 1 . 2]" 1
32 1 3 ALA HA 1 4 GLU H 3.500 . 3.500 3.576 3.473 3.614 0.114 20 0 "[ . 1 . 2]" 1
33 1 3 ALA MB 1 4 GLU H 3.500 . 3.500 2.488 2.076 2.965 . 0 0 "[ . 1 . 2]" 1
34 1 4 GLU QG 1 5 PHE QD 4.500 . 4.500 2.816 2.095 4.164 . 0 0 "[ . 1 . 2]" 1
35 1 4 GLU HA 1 5 PHE H 3.500 . 3.500 3.490 3.362 3.585 0.085 16 0 "[ . 1 . 2]" 1
36 1 4 GLU HA 1 5 PHE QD 5.000 . 5.000 5.231 4.844 5.438 0.438 5 0 "[ . 1 . 2]" 1
37 1 4 GLU QG 1 5 PHE H . . 3.500 2.678 2.230 3.851 0.351 15 0 "[ . 1 . 2]" 1
38 1 4 GLU QB 1 5 PHE H 3.500 . 3.500 3.606 2.483 3.860 0.360 20 0 "[ . 1 . 2]" 1
39 1 4 GLU QB 1 5 PHE QD 4.500 . 4.500 4.155 2.379 4.540 0.040 10 0 "[ . 1 . 2]" 1
40 1 4 GLU HA 1 5 PHE HA 5.500 . 5.500 4.612 4.512 4.698 . 0 0 "[ . 1 . 2]" 1
41 1 4 GLU H 1 5 PHE QE 5.500 . 5.500 5.446 5.092 5.785 0.285 13 0 "[ . 1 . 2]" 1
42 1 4 GLU H 1 5 PHE QD 5.500 . 5.500 4.517 3.845 4.986 . 0 0 "[ . 1 . 2]" 1
43 1 4 GLU H 1 5 PHE H 3.500 . 3.500 2.810 2.059 3.129 . 0 0 "[ . 1 . 2]" 1
44 1 5 PHE HA 1 6 ARG H 3.500 . 3.500 3.476 3.387 3.543 0.043 3 0 "[ . 1 . 2]" 1
45 1 5 PHE HA 1 6 ARG HB2 5.500 . 5.500 5.693 5.503 5.788 0.288 7 0 "[ . 1 . 2]" 1
46 1 6 ARG HA 1 7 ARG H 3.500 . 3.500 2.748 2.321 3.099 . 0 0 "[ . 1 . 2]" 1
47 1 7 ARG HA 1 8 ASP H 3.500 . 3.500 2.340 2.186 2.583 . 0 0 "[ . 1 . 2]" 1
48 1 7 ARG HA 1 8 ASP HA 5.500 . 5.500 4.412 4.079 4.534 . 0 0 "[ . 1 . 2]" 1
49 1 8 ASP HA 1 9 SER H 3.500 . 3.500 3.494 3.366 3.620 0.120 17 0 "[ . 1 . 2]" 1
50 1 8 ASP QB 1 9 SER H 3.500 . 3.500 3.174 2.582 3.741 0.241 5 0 "[ . 1 . 2]" 1
51 1 9 SER HA 1 10 GLY H 4.500 . 4.500 3.133 2.259 3.578 . 0 0 "[ . 1 . 2]" 1
52 1 10 GLY QA 1 11 TYR H 3.500 . 3.500 3.366 3.337 3.396 . 0 0 "[ . 1 . 2]" 1
53 1 10 GLY H 1 11 TYR H 4.000 . 4.000 3.945 3.741 4.123 0.123 18 0 "[ . 1 . 2]" 1
54 1 11 TYR HB3 1 12 GLU H 3.500 . 3.500 3.288 3.027 3.514 0.014 3 0 "[ . 1 . 2]" 1
55 1 11 TYR QD 1 12 GLU H 4.500 . 4.500 1.838 1.734 1.927 . 0 0 "[ . 1 . 2]" 1
56 1 11 TYR QE 1 12 GLU H 4.000 . 4.000 4.030 3.890 4.138 0.138 11 0 "[ . 1 . 2]" 1
57 1 11 TYR H 1 12 GLU H 4.500 . 4.500 4.211 4.035 4.288 . 0 0 "[ . 1 . 2]" 1
58 1 11 TYR HA 1 12 GLU H 2.500 . 2.500 2.206 2.100 2.302 . 0 0 "[ . 1 . 2]" 1
59 1 11 TYR H 1 12 GLU QB . . 5.500 4.853 4.665 5.315 . 0 0 "[ . 1 . 2]" 1
60 1 11 TYR H 1 12 GLU HA 4.500 . 4.500 4.757 4.618 4.902 0.402 4 0 "[ . 1 . 2]" 1
61 1 11 TYR QD 1 12 GLU QB . . 4.500 4.118 3.954 4.199 . 0 0 "[ . 1 . 2]" 1
62 1 11 TYR QE 1 12 GLU QB 6.000 . 6.000 5.710 5.435 5.867 . 0 0 "[ . 1 . 2]" 1
63 1 12 GLU HA 1 13 VAL H 3.500 . 3.500 2.239 2.129 2.355 . 0 0 "[ . 1 . 2]" 1
64 1 13 VAL HA 1 14 HIS H 3.500 . 3.500 3.502 3.416 3.573 0.073 20 0 "[ . 1 . 2]" 1
65 1 13 VAL HB 1 14 HIS H 3.500 . 3.500 3.208 2.808 3.582 0.082 15 0 "[ . 1 . 2]" 1
66 1 13 VAL MG2 1 14 HIS HA 5.500 . 5.500 5.469 5.211 5.630 0.130 15 0 "[ . 1 . 2]" 1
67 1 13 VAL MG1 1 14 HIS HA 5.000 . 5.000 3.553 2.879 3.895 . 0 0 "[ . 1 . 2]" 1
68 1 13 VAL HA 1 14 HIS HA 4.500 . 4.500 4.770 4.653 4.851 0.351 3 0 "[ . 1 . 2]" 1
69 1 15 HIS HA 1 16 GLN H 3.500 . 3.500 3.448 3.242 3.599 0.099 16 0 "[ . 1 . 2]" 1
70 1 15 HIS H 1 16 GLN H 3.500 . 3.500 2.429 1.756 2.690 . 0 0 "[ . 1 . 2]" 1
71 1 16 GLN HA 1 17 LYS H 4.500 . 4.500 3.442 2.375 3.629 . 0 0 "[ . 1 . 2]" 1
72 1 16 GLN QB 1 17 LYS H 3.500 . 3.500 2.576 2.091 3.558 0.058 20 0 "[ . 1 . 2]" 1
73 1 16 GLN QG 1 17 LYS HG3 6.000 . 6.000 5.233 2.938 6.112 0.112 18 0 "[ . 1 . 2]" 1
74 1 6 ARG HA 1 6 ARG HB2 3.000 . 3.000 2.988 2.408 3.044 0.044 2 0 "[ . 1 . 2]" 1
75 1 16 GLN HA 1 16 GLN QB . . 2.500 2.407 2.100 2.488 . 0 0 "[ . 1 . 2]" 1
76 1 2 ASP H 1 2 ASP HB3 3.500 . 3.500 3.140 2.655 3.615 0.115 5 0 "[ . 1 . 2]" 1
77 1 3 ALA H 1 3 ALA MB 3.500 . 3.500 2.191 2.088 2.374 . 0 0 "[ . 1 . 2]" 1
78 1 4 GLU H 1 4 GLU QG 4.500 . 4.500 2.175 1.830 3.988 . 0 0 "[ . 1 . 2]" 1
79 1 4 GLU H 1 4 GLU QB 3.500 . 3.500 2.387 2.277 2.631 . 0 0 "[ . 1 . 2]" 1
80 1 5 PHE H 1 5 PHE QB 2.500 . 2.500 2.553 2.278 2.987 0.487 18 0 "[ . 1 . 2]" 1
81 1 5 PHE H 1 5 PHE QE 4.500 . 4.500 4.590 3.988 4.830 0.330 2 0 "[ . 1 . 2]" 1
82 1 5 PHE H 1 5 PHE QD 3.500 . 3.500 2.932 2.060 3.420 . 0 0 "[ . 1 . 2]" 1
83 1 5 PHE HA 1 5 PHE QD 3.500 . 3.500 2.673 2.162 3.714 0.214 16 0 "[ . 1 . 2]" 1
84 1 5 PHE QB 1 5 PHE QD 2.500 . 2.500 2.161 2.105 2.195 . 0 0 "[ . 1 . 2]" 1
85 1 6 ARG H 1 6 ARG HB2 3.500 . 3.500 2.365 2.067 2.617 . 0 0 "[ . 1 . 2]" 1
86 1 6 ARG HA 1 6 ARG HE 2.500 . 2.500 2.427 2.156 2.681 0.181 4 0 "[ . 1 . 2]" 1
87 1 6 ARG HB2 1 6 ARG HE 5.500 . 5.500 3.796 1.900 4.406 . 0 0 "[ . 1 . 2]" 1
88 1 6 ARG H 1 6 ARG HG2 4.000 . 4.000 2.804 2.250 4.583 0.583 16 1 "[ . 1 .+ 2]" 1
89 1 6 ARG HA 1 6 ARG QD 3.500 . 3.500 2.243 2.052 2.397 . 0 0 "[ . 1 . 2]" 1
90 1 7 ARG HA 1 7 ARG HE 3.500 . 3.500 3.310 2.611 4.436 0.936 13 1 "[ . 1 + . 2]" 1
91 1 7 ARG HE 1 7 ARG HG2 3.500 . 3.500 2.402 2.161 2.521 . 0 0 "[ . 1 . 2]" 1
92 1 7 ARG H 1 7 ARG HA 3.000 . 3.000 2.874 2.786 2.929 . 0 0 "[ . 1 . 2]" 1
93 1 7 ARG QB 1 7 ARG QD . . 2.500 2.409 2.323 2.469 . 0 0 "[ . 1 . 2]" 1
94 1 7 ARG H 1 7 ARG HG2 2.500 . 2.500 2.257 1.932 2.656 0.156 14 0 "[ . 1 . 2]" 1
95 1 7 ARG H 1 7 ARG QB 3.500 . 3.500 2.361 2.120 2.500 . 0 0 "[ . 1 . 2]" 1
96 1 7 ARG HA 1 7 ARG HG2 3.000 . 3.000 3.174 2.967 3.338 0.338 7 0 "[ . 1 . 2]" 1
97 1 7 ARG QD 1 7 ARG HG2 2.500 . 2.500 2.464 2.323 2.507 0.007 8 0 "[ . 1 . 2]" 1
98 1 7 ARG QB 1 7 ARG HE 4.500 . 4.500 3.916 3.605 4.078 . 0 0 "[ . 1 . 2]" 1
99 1 9 SER H 1 9 SER HB2 . . 2.500 2.501 2.258 2.677 0.177 10 0 "[ . 1 . 2]" 1
100 1 9 SER H 1 9 SER HA 3.000 . 3.000 2.795 2.680 2.959 . 0 0 "[ . 1 . 2]" 1
101 1 11 TYR HB3 1 11 TYR QE 4.500 . 4.500 4.511 4.476 4.551 0.051 19 0 "[ . 1 . 2]" 1
102 1 11 TYR H 1 11 TYR HA 3.000 . 3.000 2.871 2.812 2.910 . 0 0 "[ . 1 . 2]" 1
103 1 11 TYR H 1 11 TYR HB3 . . 3.000 3.358 3.160 3.456 0.456 17 0 "[ . 1 . 2]" 1
104 1 11 TYR H 1 11 TYR QD 4.500 . 4.500 4.410 4.318 4.470 . 0 0 "[ . 1 . 2]" 1
105 1 12 GLU H 1 12 GLU QG 4.000 . 4.000 4.101 3.502 4.169 0.169 3 0 "[ . 1 . 2]" 1
106 1 12 GLU H 1 12 GLU QB 3.000 . 3.000 2.701 2.578 2.804 . 0 0 "[ . 1 . 2]" 1
107 1 13 VAL HA 1 13 VAL MG1 2.500 . 2.500 2.545 2.290 2.649 0.149 15 0 "[ . 1 . 2]" 1
108 1 13 VAL HA 1 13 VAL MG2 3.500 . 3.500 2.270 2.126 2.544 . 0 0 "[ . 1 . 2]" 1
109 1 13 VAL H 1 13 VAL HA 2.500 . 2.500 2.756 2.665 2.807 0.307 12 0 "[ . 1 . 2]" 1
110 1 14 HIS H 1 14 HIS QB 3.500 . 3.500 2.255 2.018 2.652 . 0 0 "[ . 1 . 2]" 1
111 1 14 HIS H 1 14 HIS HB2 3.500 . 3.500 2.552 2.314 2.799 . 0 0 "[ . 1 . 2]" 1
112 1 15 HIS HB2 1 15 HIS HD2 3.500 . 3.500 2.638 2.535 3.760 0.260 9 0 "[ . 1 . 2]" 1
113 1 16 GLN H 1 16 GLN QG 3.500 . 3.500 3.341 2.312 4.024 0.524 16 3 "[ . 1 - .+* 2]" 1
114 1 16 GLN H 1 16 GLN QB 3.500 . 3.500 2.300 2.109 2.520 . 0 0 "[ . 1 . 2]" 1
115 1 16 GLN H 1 16 GLN HA 3.000 . 3.000 2.890 2.804 2.968 . 0 0 "[ . 1 . 2]" 1
116 2 6 ARG QD 2 13 VAL HA 5.000 . 5.000 4.854 4.649 5.170 0.170 19 0 "[ . 1 . 2]" 1
117 2 5 PHE QD 2 13 VAL HA 5.500 . 5.500 5.147 3.728 5.915 0.415 10 0 "[ . 1 . 2]" 1
118 2 11 TYR QD 2 16 GLN HB3 5.500 . 5.500 4.393 3.063 5.629 0.129 20 0 "[ . 1 . 2]" 1
119 2 11 TYR QD 2 16 GLN QG 5.500 . 5.500 4.688 3.117 5.810 0.310 7 0 "[ . 1 . 2]" 1
120 2 11 TYR HB3 2 13 VAL HA . . 4.500 4.455 4.156 4.613 0.113 12 0 "[ . 1 . 2]" 1
121 2 2 ASP HB3 2 5 PHE H 4.500 . 4.500 4.079 3.184 5.079 0.579 19 1 "[ . 1 . +2]" 1
122 2 2 ASP HB3 2 5 PHE QD 4.500 . 4.500 3.448 2.180 4.716 0.216 6 0 "[ . 1 . 2]" 1
123 2 3 ALA MB 2 5 PHE H 4.500 . 4.500 4.522 4.284 4.742 0.242 16 0 "[ . 1 . 2]" 1
124 2 3 ALA MB 2 7 ARG QD 5.500 . 5.500 5.553 5.349 5.832 0.332 9 0 "[ . 1 . 2]" 1
125 2 4 GLU QG 2 7 ARG HE 5.500 . 5.500 5.032 4.843 5.217 . 0 0 "[ . 1 . 2]" 1
126 2 5 PHE HA 2 7 ARG HE 4.500 . 4.500 4.071 3.586 4.655 0.155 7 0 "[ . 1 . 2]" 1
127 2 5 PHE QD 2 7 ARG H 5.000 . 5.000 4.880 4.416 5.406 0.406 10 0 "[ . 1 . 2]" 1
128 2 5 PHE QD 2 7 ARG HG2 5.000 . 5.000 5.041 4.293 5.248 0.248 16 0 "[ . 1 . 2]" 1
129 2 5 PHE HA 2 7 ARG HG2 5.500 . 5.500 2.500 2.171 3.258 . 0 0 "[ . 1 . 2]" 1
130 2 5 PHE QD 2 7 ARG QB 6.000 . 6.000 5.594 5.291 5.858 . 0 0 "[ . 1 . 2]" 1
131 2 7 ARG QB 2 11 TYR QE 4.500 . 4.500 2.657 1.999 3.527 . 0 0 "[ . 1 . 2]" 1
132 2 7 ARG HG2 2 11 TYR QE 4.500 . 4.500 4.264 3.656 4.748 0.248 5 0 "[ . 1 . 2]" 1
133 2 9 SER HA 2 11 TYR QD 6.000 . 6.000 4.562 2.288 5.830 . 0 0 "[ . 1 . 2]" 1
134 2 12 GLU QG 2 14 HIS H 5.000 . 5.000 3.076 2.092 4.179 . 0 0 "[ . 1 . 2]" 1
135 2 12 GLU HA 2 14 HIS H 4.000 . 4.000 3.861 3.458 4.243 0.243 16 0 "[ . 1 . 2]" 1
136 2 10 GLY QA 2 11 TYR QE 3.500 . 3.500 3.990 3.860 4.196 0.696 5 8 "[ * *+* * * *. - 2]" 1
137 2 11 TYR QD 2 13 VAL MG1 4.500 . 4.500 4.511 4.232 4.774 0.274 18 0 "[ . 1 . 2]" 1
138 2 11 TYR QD 2 13 VAL MG2 5.500 . 5.500 2.827 2.688 3.086 . 0 0 "[ . 1 . 2]" 1
139 2 11 TYR QE 2 13 VAL MG1 4.500 . 4.500 4.012 3.459 4.751 0.251 18 0 "[ . 1 . 2]" 1
140 2 11 TYR QE 2 13 VAL MG2 4.500 . 4.500 3.036 2.856 3.141 . 0 0 "[ . 1 . 2]" 1
141 2 13 VAL H 2 15 HIS H 4.500 . 4.500 4.671 4.346 4.907 0.407 13 0 "[ . 1 . 2]" 1
142 2 2 ASP HB3 2 3 ALA H . . 3.500 3.579 2.748 4.214 0.714 19 1 "[ . 1 . +2]" 1
143 2 2 ASP HA 2 3 ALA H 3.500 . 3.500 2.562 2.113 3.527 0.027 6 0 "[ . 1 . 2]" 1
144 2 2 ASP HA 2 3 ALA MB 5.500 . 5.500 4.223 3.909 4.995 . 0 0 "[ . 1 . 2]" 1
145 2 2 ASP HB3 2 3 ALA MB 5.500 . 5.500 4.776 4.062 5.609 0.109 19 0 "[ . 1 . 2]" 1
146 2 3 ALA MB 2 4 GLU QG . . 4.000 4.031 3.042 4.326 0.326 13 0 "[ . 1 . 2]" 1
147 2 3 ALA HA 2 4 GLU H 3.500 . 3.500 3.564 3.494 3.606 0.106 4 0 "[ . 1 . 2]" 1
148 2 3 ALA MB 2 4 GLU H 3.500 . 3.500 2.527 1.911 2.952 . 0 0 "[ . 1 . 2]" 1
149 2 4 GLU QG 2 5 PHE QD 4.500 . 4.500 2.607 2.039 4.076 . 0 0 "[ . 1 . 2]" 1
150 2 4 GLU HA 2 5 PHE H 3.500 . 3.500 3.542 3.413 3.600 0.100 12 0 "[ . 1 . 2]" 1
151 2 4 GLU HA 2 5 PHE QD 5.000 . 5.000 5.329 4.945 5.463 0.463 6 0 "[ . 1 . 2]" 1
152 2 4 GLU QG 2 5 PHE H . . 3.500 2.512 1.942 3.832 0.332 16 0 "[ . 1 . 2]" 1
153 2 4 GLU QB 2 5 PHE H 3.500 . 3.500 3.516 2.513 3.835 0.335 4 0 "[ . 1 . 2]" 1
154 2 4 GLU QB 2 5 PHE QD 4.500 . 4.500 4.173 2.448 4.539 0.039 10 0 "[ . 1 . 2]" 1
155 2 4 GLU HA 2 5 PHE HA 5.500 . 5.500 4.596 4.550 4.664 . 0 0 "[ . 1 . 2]" 1
156 2 4 GLU H 2 5 PHE QE 5.500 . 5.500 5.445 4.816 5.719 0.219 18 0 "[ . 1 . 2]" 1
157 2 4 GLU H 2 5 PHE QD 5.500 . 5.500 4.415 3.589 4.904 . 0 0 "[ . 1 . 2]" 1
158 2 4 GLU H 2 5 PHE H 3.500 . 3.500 2.916 2.624 3.284 . 0 0 "[ . 1 . 2]" 1
159 2 5 PHE HA 2 6 ARG H 3.500 . 3.500 3.455 3.275 3.541 0.041 12 0 "[ . 1 . 2]" 1
160 2 5 PHE HA 2 6 ARG HB2 5.500 . 5.500 5.682 5.433 5.850 0.350 14 0 "[ . 1 . 2]" 1
161 2 6 ARG HA 2 7 ARG H 3.500 . 3.500 2.538 2.215 2.947 . 0 0 "[ . 1 . 2]" 1
162 2 7 ARG HA 2 8 ASP H 3.500 . 3.500 2.405 2.184 3.411 . 0 0 "[ . 1 . 2]" 1
163 2 7 ARG HA 2 8 ASP HA 5.500 . 5.500 4.429 4.196 4.718 . 0 0 "[ . 1 . 2]" 1
164 2 8 ASP HA 2 9 SER H 3.500 . 3.500 3.442 2.456 3.599 0.099 12 0 "[ . 1 . 2]" 1
165 2 8 ASP QB 2 9 SER H 3.500 . 3.500 3.284 2.650 3.744 0.244 8 0 "[ . 1 . 2]" 1
166 2 9 SER HA 2 10 GLY H 4.500 . 4.500 2.769 2.139 3.478 . 0 0 "[ . 1 . 2]" 1
167 2 10 GLY QA 2 11 TYR H 3.500 . 3.500 3.387 3.350 3.423 . 0 0 "[ . 1 . 2]" 1
168 2 10 GLY H 2 11 TYR H 4.000 . 4.000 3.872 3.618 4.119 0.119 2 0 "[ . 1 . 2]" 1
169 2 11 TYR HB3 2 12 GLU H 3.500 . 3.500 3.231 3.013 3.484 . 0 0 "[ . 1 . 2]" 1
170 2 11 TYR QD 2 12 GLU H 4.500 . 4.500 1.795 1.624 2.025 . 0 0 "[ . 1 . 2]" 1
171 2 11 TYR QE 2 12 GLU H 4.000 . 4.000 4.019 3.847 4.229 0.229 3 0 "[ . 1 . 2]" 1
172 2 11 TYR H 2 12 GLU H 4.500 . 4.500 4.210 4.100 4.312 . 0 0 "[ . 1 . 2]" 1
173 2 11 TYR HA 2 12 GLU H 2.500 . 2.500 2.221 2.127 2.331 . 0 0 "[ . 1 . 2]" 1
174 2 11 TYR H 2 12 GLU QB . . 5.500 4.721 4.501 5.065 . 0 0 "[ . 1 . 2]" 1
175 2 11 TYR H 2 12 GLU HA 4.500 . 4.500 4.765 4.552 4.849 0.349 16 0 "[ . 1 . 2]" 1
176 2 11 TYR QD 2 12 GLU QB . . 4.500 4.138 3.868 4.348 . 0 0 "[ . 1 . 2]" 1
177 2 11 TYR QE 2 12 GLU QB 6.000 . 6.000 5.755 5.456 6.075 0.075 16 0 "[ . 1 . 2]" 1
178 2 12 GLU HA 2 13 VAL H 3.500 . 3.500 2.292 2.139 2.497 . 0 0 "[ . 1 . 2]" 1
179 2 13 VAL HA 2 14 HIS H 3.500 . 3.500 3.537 3.459 3.602 0.102 10 0 "[ . 1 . 2]" 1
180 2 13 VAL HB 2 14 HIS H 3.500 . 3.500 3.068 2.740 3.493 . 0 0 "[ . 1 . 2]" 1
181 2 13 VAL MG2 2 14 HIS HA 5.500 . 5.500 5.370 5.174 5.622 0.122 7 0 "[ . 1 . 2]" 1
182 2 13 VAL MG1 2 14 HIS HA 5.000 . 5.000 3.349 2.858 3.809 . 0 0 "[ . 1 . 2]" 1
183 2 13 VAL HA 2 14 HIS HA 4.500 . 4.500 4.748 4.644 4.862 0.362 4 0 "[ . 1 . 2]" 1
184 2 15 HIS HA 2 16 GLN H 3.500 . 3.500 3.316 2.527 3.630 0.130 7 0 "[ . 1 . 2]" 1
185 2 15 HIS H 2 16 GLN H 3.500 . 3.500 2.156 1.673 2.598 . 0 0 "[ . 1 . 2]" 1
186 2 16 GLN HA 2 17 LYS H 4.500 . 4.500 2.543 2.117 3.533 . 0 0 "[ . 1 . 2]" 1
187 2 16 GLN HB3 2 17 LYS H 3.500 . 3.500 2.901 1.852 3.961 0.461 2 0 "[ . 1 . 2]" 1
188 2 16 GLN QG 2 17 LYS HG3 6.000 . 6.000 5.284 2.998 6.227 0.227 17 0 "[ . 1 . 2]" 1
189 2 6 ARG HA 2 6 ARG HB2 3.000 . 3.000 2.816 2.433 3.042 0.042 6 0 "[ . 1 . 2]" 1
190 2 16 GLN HA 2 16 GLN HB3 . . 2.500 2.553 2.364 3.023 0.523 3 3 "[ + * 1 . - 2]" 1
191 2 2 ASP H 2 2 ASP HB3 3.500 . 3.500 3.055 2.379 3.624 0.124 14 0 "[ . 1 . 2]" 1
192 2 3 ALA H 2 3 ALA MB 3.500 . 3.500 2.178 2.108 2.272 . 0 0 "[ . 1 . 2]" 1
193 2 4 GLU H 2 4 GLU QG 4.500 . 4.500 2.085 1.785 2.649 . 0 0 "[ . 1 . 2]" 1
194 2 4 GLU H 2 4 GLU QB 3.500 . 3.500 2.406 2.238 2.600 . 0 0 "[ . 1 . 2]" 1
195 2 5 PHE H 2 5 PHE QB 2.500 . 2.500 2.708 2.402 2.904 0.404 6 0 "[ . 1 . 2]" 1
196 2 5 PHE H 2 5 PHE QE 4.500 . 4.500 4.341 3.951 4.857 0.357 18 0 "[ . 1 . 2]" 1
197 2 5 PHE H 2 5 PHE QD 3.500 . 3.500 2.648 1.934 3.296 . 0 0 "[ . 1 . 2]" 1
198 2 5 PHE HA 2 5 PHE QD 3.500 . 3.500 3.296 2.254 3.721 0.221 16 0 "[ . 1 . 2]" 1
199 2 5 PHE QB 2 5 PHE QD 2.500 . 2.500 2.152 2.109 2.171 . 0 0 "[ . 1 . 2]" 1
200 2 6 ARG H 2 6 ARG HB2 3.500 . 3.500 2.422 2.227 2.646 . 0 0 "[ . 1 . 2]" 1
201 2 6 ARG HA 2 6 ARG HE 2.500 . 2.500 2.545 2.230 3.008 0.508 7 1 "[ . + 1 . 2]" 1
202 2 6 ARG HB2 2 6 ARG HE 5.500 . 5.500 3.639 2.016 4.183 . 0 0 "[ . 1 . 2]" 1
203 2 6 ARG H 2 6 ARG HG2 4.000 . 4.000 3.444 2.512 4.607 0.607 11 8 "[ - ** 1+** * *]" 1
204 2 6 ARG HA 2 6 ARG QD 3.500 . 3.500 2.168 1.984 2.321 . 0 0 "[ . 1 . 2]" 1
205 2 7 ARG HA 2 7 ARG HE 3.500 . 3.500 3.091 2.104 3.833 0.333 16 0 "[ . 1 . 2]" 1
206 2 7 ARG HE 2 7 ARG HG2 3.500 . 3.500 2.361 2.158 2.522 . 0 0 "[ . 1 . 2]" 1
207 2 7 ARG H 2 7 ARG HA 3.000 . 3.000 2.885 2.769 2.957 . 0 0 "[ . 1 . 2]" 1
208 2 7 ARG QB 2 7 ARG QD . . 2.500 2.379 2.245 2.464 . 0 0 "[ . 1 . 2]" 1
209 2 7 ARG H 2 7 ARG HG2 2.500 . 2.500 2.422 1.847 2.905 0.405 16 0 "[ . 1 . 2]" 1
210 2 7 ARG H 2 7 ARG QB 3.500 . 3.500 2.260 2.088 2.417 . 0 0 "[ . 1 . 2]" 1
211 2 7 ARG HA 2 7 ARG HG2 3.000 . 3.000 3.084 2.711 3.307 0.307 9 0 "[ . 1 . 2]" 1
212 2 7 ARG QD 2 7 ARG HG2 2.500 . 2.500 2.473 2.418 2.527 0.027 20 0 "[ . 1 . 2]" 1
213 2 7 ARG QB 2 7 ARG HE 4.500 . 4.500 3.846 3.399 4.041 . 0 0 "[ . 1 . 2]" 1
214 2 9 SER H 2 9 SER HB2 . . 2.500 2.458 2.274 2.597 0.097 5 0 "[ . 1 . 2]" 1
215 2 9 SER H 2 9 SER HA 3.000 . 3.000 2.815 2.679 2.969 . 0 0 "[ . 1 . 2]" 1
216 2 11 TYR HB3 2 11 TYR QE 4.500 . 4.500 4.515 4.437 4.554 0.054 4 0 "[ . 1 . 2]" 1
217 2 11 TYR H 2 11 TYR HA 3.000 . 3.000 2.860 2.815 2.904 . 0 0 "[ . 1 . 2]" 1
218 2 11 TYR H 2 11 TYR HB3 . . 3.000 3.399 3.282 3.483 0.483 20 0 "[ . 1 . 2]" 1
219 2 11 TYR H 2 11 TYR QD 4.500 . 4.500 4.427 4.349 4.489 . 0 0 "[ . 1 . 2]" 1
220 2 12 GLU H 2 12 GLU QG 4.000 . 4.000 4.144 4.066 4.271 0.271 15 0 "[ . 1 . 2]" 1
221 2 12 GLU H 2 12 GLU QB 3.000 . 3.000 2.720 2.575 2.906 . 0 0 "[ . 1 . 2]" 1
222 2 13 VAL HA 2 13 VAL MG1 2.500 . 2.500 2.515 2.317 2.760 0.260 18 0 "[ . 1 . 2]" 1
223 2 13 VAL HA 2 13 VAL MG2 3.500 . 3.500 2.296 2.112 2.512 . 0 0 "[ . 1 . 2]" 1
224 2 13 VAL H 2 13 VAL HA 2.500 . 2.500 2.720 2.612 2.889 0.389 13 0 "[ . 1 . 2]" 1
225 2 14 HIS H 2 14 HIS QB 3.500 . 3.500 2.403 2.067 2.683 . 0 0 "[ . 1 . 2]" 1
226 2 14 HIS H 2 14 HIS HB2 3.500 . 3.500 2.607 2.334 3.548 0.048 19 0 "[ . 1 . 2]" 1
227 2 15 HIS HB2 2 15 HIS HD2 3.500 . 3.500 3.307 2.564 3.949 0.449 17 0 "[ . 1 . 2]" 1
228 2 16 GLN H 2 16 GLN QG 3.500 . 3.500 2.925 2.065 4.128 0.628 5 1 "[ + 1 . 2]" 1
229 2 16 GLN H 2 16 GLN HB3 3.500 . 3.500 3.153 2.132 3.789 0.289 16 0 "[ . 1 . 2]" 1
230 2 16 GLN H 2 16 GLN HA 3.000 . 3.000 2.898 2.758 2.964 . 0 0 "[ . 1 . 2]" 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 6
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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 12 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
2 12 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
2 15 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
3 1 ZN 0.000 0.000 . 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 12 GLU OE1 3 1 ZN ZN 2.100 . 2.600 2.048 1.992 2.157 . 0 0 "[ . 1 . 2]" 2
2 1 12 GLU OE2 3 1 ZN ZN 2.100 . 2.600 2.106 1.983 2.163 . 0 0 "[ . 1 . 2]" 2
3 1 15 HIS NE2 3 1 ZN ZN 2.100 . 2.600 2.071 2.035 2.101 . 0 0 "[ . 1 . 2]" 2
4 2 12 GLU OE1 3 1 ZN ZN 2.100 . 2.600 2.047 1.981 2.151 . 0 0 "[ . 1 . 2]" 2
5 2 12 GLU OE2 3 1 ZN ZN 2.100 . 2.600 2.094 1.997 2.262 . 0 0 "[ . 1 . 2]" 2
6 2 15 HIS NE2 3 1 ZN ZN 2.100 . 2.600 2.068 2.020 2.082 . 0 0 "[ . 1 . 2]" 2
stop_
save_