Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
531252 | 2li9 RC | 17884 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2li9
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 204
_Distance_constraint_stats_list.Viol_count 761
_Distance_constraint_stats_list.Viol_total 3389.737
_Distance_constraint_stats_list.Viol_max 1.350
_Distance_constraint_stats_list.Viol_rms 0.1191
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0415
_Distance_constraint_stats_list.Viol_average_violations_only 0.2227
_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 0.377 0.117 7 0 "[ . 1 . 2]"
1 3 ALA 10.008 0.546 11 2 "[ . 1+ . -2]"
1 4 GLU 8.790 0.582 20 7 "[ * * 1* *. *-+]"
1 5 PHE 2.646 0.299 13 0 "[ . 1 . 2]"
1 6 GLY 9.174 0.544 4 3 "[ +. -1 * . 2]"
1 7 HIS 25.096 0.582 20 10 "[ * ** *1* **. *-+]"
1 8 ASP 6.850 0.607 13 7 "[** ** -1 + . *2]"
1 9 SER 6.376 0.607 13 7 "[** ** -1 + . *2]"
1 10 GLY 13.375 0.932 15 5 "[ - * 1* +* 2]"
1 11 PHE 11.731 0.932 15 3 "[ . 1* + -2]"
1 12 GLU 3.159 0.235 15 0 "[ . 1 . 2]"
1 13 VAL 12.121 0.822 16 3 "[ - * 1 .+ 2]"
1 14 ARG 11.284 0.809 20 7 "[ . ** 1 * . **-+]"
1 15 HIS 14.801 0.809 20 5 "[ . - 1 * . ** +]"
1 16 GLN 0.456 0.295 20 0 "[ . 1 . 2]"
1 17 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
2 2 ASP 1.391 0.415 18 0 "[ . 1 . 2]"
2 3 ALA 17.333 0.683 3 4 "[**+ - 1 . 2]"
2 4 GLU 7.511 0.564 9 2 "[ -. +1 . 2]"
2 5 PHE 4.476 0.597 2 2 "[ +- . 1 . 2]"
2 6 GLY 9.265 0.548 5 1 "[ + 1 . 2]"
2 7 HIS 25.642 0.683 3 6 "[* +*- * *1 . 2]"
2 8 ASP 11.270 0.600 9 15 "[**-*. **+1****.** **]"
2 9 SER 10.903 0.600 9 15 "[**-*. **+1****.** **]"
2 10 GLY 8.644 0.687 10 2 "[ - . + . 2]"
2 11 PHE 8.053 0.539 11 1 "[ . 1+ . 2]"
2 12 GLU 3.027 0.418 7 0 "[ . 1 . 2]"
2 13 VAL 11.037 0.687 10 2 "[ - . + . 2]"
2 14 ARG 10.094 1.350 16 3 "[ .- *1 .+ 2]"
2 15 HIS 18.670 1.350 16 6 "[ .* *1- * .+* 2]"
2 16 GLN 1.858 0.495 18 0 "[ . 1 . 2]"
2 17 LYS 0.033 0.033 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 4 GLU HA 1 7 HIS QB 3.500 . 3.500 2.087 2.026 2.226 . 0 0 "[ . 1 . 2]" 1
2 1 3 ALA H 1 5 PHE QD 4.000 . 4.000 3.621 2.750 4.299 0.299 13 0 "[ . 1 . 2]" 1
3 1 3 ALA MB 1 7 HIS HD2 4.500 . 4.500 4.629 4.261 5.046 0.546 11 2 "[ . 1+ . -2]" 1
4 1 3 ALA MB 1 7 HIS QB 3.500 . 3.500 2.729 2.374 3.438 . 0 0 "[ . 1 . 2]" 1
5 1 4 GLU QB 1 7 HIS QB 3.500 . 3.500 3.926 3.708 4.082 0.582 20 7 "[ * * 1* *. *-+]" 1
6 1 9 SER QB 1 11 PHE QE 4.500 . 4.500 2.960 2.303 4.709 0.209 14 0 "[ . 1 . 2]" 1
7 1 9 SER QB 1 11 PHE QD . . 4.000 3.158 2.055 4.274 0.274 5 0 "[ . 1 . 2]" 1
8 1 7 HIS HD2 1 8 ASP H 4.500 . 4.500 4.299 3.425 4.936 0.436 15 0 "[ . 1 . 2]" 1
9 1 11 PHE HA 1 14 ARG HA 6.000 . 6.000 5.785 5.225 6.534 0.534 19 1 "[ . 1 . +2]" 1
10 1 10 GLY HA2 1 13 VAL MG1 3.500 . 3.500 3.504 2.120 4.322 0.822 16 3 "[ - * 1 .+ 2]" 1
11 1 10 GLY HA2 1 13 VAL MG2 5.000 . 5.000 4.472 3.609 5.092 0.092 5 0 "[ . 1 . 2]" 1
12 1 11 PHE QE 1 13 VAL MG1 6.000 . 6.000 3.021 2.418 4.243 . 0 0 "[ . 1 . 2]" 1
13 1 11 PHE QD 1 13 VAL MG2 6.000 . 6.000 5.808 5.004 6.355 0.355 3 0 "[ . 1 . 2]" 1
14 1 11 PHE QD 1 13 VAL MG1 5.500 . 5.500 3.478 2.948 4.070 . 0 0 "[ . 1 . 2]" 1
15 1 13 VAL HA 1 16 GLN QG 5.500 . 5.500 5.137 3.469 5.795 0.295 20 0 "[ . 1 . 2]" 1
16 1 2 ASP HA 1 3 ALA H 2.500 . 2.500 2.255 2.091 2.617 0.117 7 0 "[ . 1 . 2]" 1
17 1 2 ASP QB 1 3 ALA H 3.500 . 3.500 3.095 2.085 3.579 0.079 11 0 "[ . 1 . 2]" 1
18 1 2 ASP HA 1 3 ALA MB 4.500 . 4.500 3.993 3.629 4.308 . 0 0 "[ . 1 . 2]" 1
19 1 3 ALA MB 1 4 GLU H 4.000 . 4.000 3.027 2.413 3.426 . 0 0 "[ . 1 . 2]" 1
20 1 4 GLU H 1 5 PHE QD 4.500 . 4.500 4.024 3.587 4.414 . 0 0 "[ . 1 . 2]" 1
21 1 4 GLU HA 1 5 PHE H 3.500 . 3.500 3.404 3.212 3.524 0.024 16 0 "[ . 1 . 2]" 1
22 1 5 PHE QB 1 6 GLY H 3.500 . 3.500 3.576 3.308 3.728 0.228 3 0 "[ . 1 . 2]" 1
23 1 5 PHE QD 1 6 GLY QA 3.500 . 3.500 3.101 2.783 3.511 0.011 17 0 "[ . 1 . 2]" 1
24 1 6 GLY HA3 1 7 HIS H 3.500 . 3.500 3.373 3.124 3.586 0.086 18 0 "[ . 1 . 2]" 1
25 1 6 GLY HA2 1 7 HIS H 3.000 . 3.000 3.301 2.947 3.544 0.544 4 3 "[ +. -1 * . 2]" 1
26 1 7 HIS QB 1 8 ASP H 4.000 . 4.000 3.741 3.319 4.034 0.034 9 0 "[ . 1 . 2]" 1
27 1 7 HIS HA 1 8 ASP H 2.500 . 2.500 2.102 1.995 2.371 . 0 0 "[ . 1 . 2]" 1
28 1 7 HIS HD2 1 8 ASP HA 5.000 . 5.000 3.884 2.754 4.834 . 0 0 "[ . 1 . 2]" 1
29 1 8 ASP HA 1 9 SER H 3.000 . 3.000 3.121 2.248 3.607 0.607 13 7 "[** ** -1 + . *2]" 1
30 1 10 GLY H 1 11 PHE H 2.500 . 2.500 2.517 1.703 3.432 0.932 15 2 "[ . 1- + 2]" 1
31 1 10 GLY HA3 1 11 PHE H 3.500 . 3.500 3.520 3.311 3.630 0.130 4 0 "[ . 1 . 2]" 1
32 1 10 GLY HA2 1 11 PHE H 3.000 . 3.000 3.092 2.702 3.454 0.454 16 0 "[ . 1 . 2]" 1
33 1 11 PHE HA 1 12 GLU QB 5.500 . 5.500 4.642 4.498 4.855 . 0 0 "[ . 1 . 2]" 1
34 1 11 PHE QD 1 12 GLU QG 4.500 . 4.500 4.424 3.921 4.735 0.235 15 0 "[ . 1 . 2]" 1
35 1 11 PHE QD 1 12 GLU QB 4.500 . 4.500 2.531 2.141 3.522 . 0 0 "[ . 1 . 2]" 1
36 1 11 PHE QD 1 12 GLU HA 4.500 . 4.500 4.350 4.071 4.602 0.102 5 0 "[ . 1 . 2]" 1
37 1 12 GLU HA 1 13 VAL H 3.500 . 3.500 3.597 3.557 3.637 0.137 3 0 "[ . 1 . 2]" 1
38 1 12 GLU QG 1 13 VAL HA 4.500 . 4.500 4.248 4.037 4.424 . 0 0 "[ . 1 . 2]" 1
39 1 13 VAL MG1 1 14 ARG H 4.000 . 4.000 3.957 3.558 4.225 0.225 1 0 "[ . 1 . 2]" 1
40 1 13 VAL MG2 1 14 ARG QD 5.000 . 5.000 4.237 2.811 5.748 0.748 7 1 "[ . + 1 . 2]" 1
41 1 13 VAL MG2 1 14 ARG H 3.500 . 3.500 2.637 2.331 2.803 . 0 0 "[ . 1 . 2]" 1
42 1 13 VAL MG2 1 14 ARG HA 4.500 . 4.500 4.218 3.407 4.480 . 0 0 "[ . 1 . 2]" 1
43 1 13 VAL MG1 1 14 ARG HA 4.500 . 4.500 4.333 3.438 4.693 0.193 13 0 "[ . 1 . 2]" 1
44 1 13 VAL HA 1 14 ARG QG 5.000 . 5.000 4.452 3.609 5.315 0.315 1 0 "[ . 1 . 2]" 1
45 1 14 ARG QB 1 15 HIS HD2 5.000 . 5.000 4.531 3.231 5.274 0.274 8 0 "[ . 1 . 2]" 1
46 1 14 ARG QB 1 15 HIS H 3.500 . 3.500 2.376 1.978 3.768 0.268 12 0 "[ . 1 . 2]" 1
47 1 14 ARG HA 1 15 HIS HD2 4.000 . 4.000 4.194 3.491 4.809 0.809 20 5 "[ . - 1 * . ** +]" 1
48 1 16 GLN QB 1 17 LYS H 4.500 . 4.500 3.038 2.122 3.904 . 0 0 "[ . 1 . 2]" 1
49 1 11 PHE HA 1 11 PHE QB 2.500 . 2.500 2.132 2.082 2.159 . 0 0 "[ . 1 . 2]" 1
50 1 12 GLU HA 1 12 GLU QB 2.500 . 2.500 2.320 2.106 2.397 . 0 0 "[ . 1 . 2]" 1
51 1 13 VAL HA 1 13 VAL HB 2.500 . 2.500 2.474 2.394 2.551 0.051 5 0 "[ . 1 . 2]" 1
52 1 14 ARG HA 1 14 ARG QB 2.500 . 2.500 2.316 2.118 2.515 0.015 7 0 "[ . 1 . 2]" 1
53 1 15 HIS HA 1 15 HIS QB . . 2.500 2.487 2.412 2.557 0.057 20 0 "[ . 1 . 2]" 1
54 1 3 ALA H 1 3 ALA HA 2.500 . 2.500 2.715 2.199 2.949 0.449 8 0 "[ . 1 . 2]" 1
55 1 3 ALA H 1 3 ALA MB 3.500 . 3.500 2.870 2.661 3.102 . 0 0 "[ . 1 . 2]" 1
56 1 4 GLU H 1 4 GLU HA 3.000 . 3.000 2.811 2.674 2.883 . 0 0 "[ . 1 . 2]" 1
57 1 4 GLU HA 1 4 GLU QG 2.500 . 2.500 2.434 2.274 2.627 0.127 19 0 "[ . 1 . 2]" 1
58 1 5 PHE QB 1 5 PHE QE 4.500 . 4.500 3.979 3.961 3.990 . 0 0 "[ . 1 . 2]" 1
59 1 5 PHE H 1 5 PHE QB 3.000 . 3.000 2.591 2.320 2.737 . 0 0 "[ . 1 . 2]" 1
60 1 5 PHE QB 1 5 PHE QD 2.500 . 2.500 2.168 2.157 2.174 . 0 0 "[ . 1 . 2]" 1
61 1 5 PHE H 1 5 PHE QD 4.000 . 4.000 2.414 1.972 2.799 . 0 0 "[ . 1 . 2]" 1
62 1 5 PHE HA 1 5 PHE QD 4.000 . 4.000 3.767 3.687 3.798 . 0 0 "[ . 1 . 2]" 1
63 1 6 GLY H 1 6 GLY HA3 2.500 . 2.500 2.526 2.434 2.675 0.175 11 0 "[ . 1 . 2]" 1
64 1 6 GLY H 1 6 GLY HA2 3.000 . 3.000 2.975 2.941 2.994 . 0 0 "[ . 1 . 2]" 1
65 1 7 HIS H 1 7 HIS QB 2.500 . 2.500 2.431 2.203 2.759 0.259 7 0 "[ . 1 . 2]" 1
66 1 7 HIS H 1 7 HIS HA 3.000 . 3.000 2.944 2.881 2.986 . 0 0 "[ . 1 . 2]" 1
67 1 7 HIS H 1 7 HIS HD2 5.000 . 5.000 4.612 4.158 5.072 0.072 19 0 "[ . 1 . 2]" 1
68 1 7 HIS HA 1 7 HIS HD2 4.000 . 4.000 4.240 3.939 4.489 0.489 16 0 "[ . 1 . 2]" 1
69 1 7 HIS QB 1 7 HIS HD2 3.000 . 3.000 2.650 2.526 2.773 . 0 0 "[ . 1 . 2]" 1
70 1 8 ASP H 1 8 ASP QB 3.500 . 3.500 2.872 2.499 3.311 . 0 0 "[ . 1 . 2]" 1
71 1 8 ASP H 1 8 ASP HA 3.000 . 3.000 2.935 2.817 2.983 . 0 0 "[ . 1 . 2]" 1
72 1 10 GLY H 1 10 GLY HA3 3.000 . 3.000 2.878 2.272 3.009 0.009 7 0 "[ . 1 . 2]" 1
73 1 10 GLY H 1 10 GLY HA2 2.500 . 2.500 2.388 2.241 2.899 0.399 15 0 "[ . 1 . 2]" 1
74 1 11 PHE H 1 11 PHE HA 3.000 . 3.000 2.886 2.803 2.986 . 0 0 "[ . 1 . 2]" 1
75 1 11 PHE HA 1 11 PHE QE 6.000 . 6.000 5.669 5.575 5.746 . 0 0 "[ . 1 . 2]" 1
76 1 11 PHE H 1 11 PHE QB 3.500 . 3.500 2.745 2.608 3.061 . 0 0 "[ . 1 . 2]" 1
77 1 11 PHE HA 1 11 PHE QD 4.000 . 4.000 3.749 3.696 3.779 . 0 0 "[ . 1 . 2]" 1
78 1 11 PHE QB 1 11 PHE QD 2.500 . 2.500 2.171 2.154 2.217 . 0 0 "[ . 1 . 2]" 1
79 1 11 PHE H 1 11 PHE QD 3.500 . 3.500 2.715 2.330 3.113 . 0 0 "[ . 1 . 2]" 1
80 1 12 GLU HA 1 12 GLU QG 3.500 . 3.500 2.610 2.335 3.520 0.020 18 0 "[ . 1 . 2]" 1
81 1 12 GLU QB 1 12 GLU QG 2.500 . 2.500 2.099 1.993 2.126 . 0 0 "[ . 1 . 2]" 1
82 1 13 VAL HA 1 13 VAL MG2 2.500 . 2.500 2.345 2.260 2.460 . 0 0 "[ . 1 . 2]" 1
83 1 13 VAL H 1 13 VAL HB 3.500 . 3.500 2.616 2.374 2.870 . 0 0 "[ . 1 . 2]" 1
84 1 13 VAL H 1 13 VAL HA 3.000 . 3.000 2.904 2.820 2.951 . 0 0 "[ . 1 . 2]" 1
85 1 13 VAL HA 1 13 VAL MG1 3.500 . 3.500 3.285 3.266 3.311 . 0 0 "[ . 1 . 2]" 1
86 1 14 ARG QD 1 14 ARG QG 2.500 . 2.500 2.103 1.997 2.119 . 0 0 "[ . 1 . 2]" 1
87 1 14 ARG QB 1 14 ARG QD 2.500 . 2.500 2.404 2.125 2.952 0.452 17 0 "[ . 1 . 2]" 1
88 1 14 ARG HA 1 14 ARG QG 3.500 . 3.500 2.931 2.157 3.573 0.073 19 0 "[ . 1 . 2]" 1
89 1 14 ARG H 1 14 ARG QG . . 4.000 2.857 1.947 3.881 . 0 0 "[ . 1 . 2]" 1
90 1 14 ARG H 1 14 ARG QB 3.500 . 3.500 2.491 2.059 3.335 . 0 0 "[ . 1 . 2]" 1
91 1 14 ARG HA 1 14 ARG QD 4.000 . 4.000 3.160 2.035 4.233 0.233 12 0 "[ . 1 . 2]" 1
92 1 15 HIS H 1 15 HIS HA 2.500 . 2.500 2.766 2.215 2.982 0.482 16 0 "[ . 1 . 2]" 1
93 1 15 HIS H 1 15 HIS HD2 3.500 . 3.500 3.002 2.121 4.251 0.751 17 2 "[ . 1 - . + 2]" 1
94 1 15 HIS HA 1 15 HIS HD2 3.000 . 3.000 2.813 2.097 3.360 0.360 15 0 "[ . 1 . 2]" 1
95 1 15 HIS QB 1 15 HIS HD2 . . 3.500 3.126 2.753 3.295 . 0 0 "[ . 1 . 2]" 1
96 1 15 HIS H 1 15 HIS QB 3.500 . 3.500 2.428 2.097 3.235 . 0 0 "[ . 1 . 2]" 1
97 1 16 GLN H 1 16 GLN QG 3.500 . 3.500 2.720 2.039 3.475 . 0 0 "[ . 1 . 2]" 1
98 1 16 GLN H 1 16 GLN QB 3.500 . 3.500 2.488 2.269 2.727 . 0 0 "[ . 1 . 2]" 1
99 1 16 GLN H 1 16 GLN HA 3.000 . 3.000 2.947 2.848 2.991 . 0 0 "[ . 1 . 2]" 1
100 1 16 GLN HA 1 16 GLN QG 3.500 . 3.500 2.496 2.306 3.088 . 0 0 "[ . 1 . 2]" 1
101 1 17 LYS QD 1 17 LYS QE 2.500 . 2.500 2.076 1.994 2.122 . 0 0 "[ . 1 . 2]" 1
102 1 17 LYS H 1 17 LYS QB 3.500 . 3.500 2.636 2.209 3.396 . 0 0 "[ . 1 . 2]" 1
103 2 4 GLU HA 2 7 HIS QB 3.500 . 3.500 2.060 1.973 2.293 . 0 0 "[ . 1 . 2]" 1
104 2 3 ALA H 2 5 PHE QD 4.000 . 4.000 3.903 2.946 4.597 0.597 2 2 "[ +- . 1 . 2]" 1
105 2 3 ALA MB 2 7 HIS HD2 4.500 . 4.500 4.714 3.870 5.183 0.683 3 3 "[* + - 1 . 2]" 1
106 2 3 ALA MB 2 7 HIS QB 3.500 . 3.500 2.656 2.240 2.961 . 0 0 "[ . 1 . 2]" 1
107 2 4 GLU QB 2 7 HIS QB 3.500 . 3.500 3.859 3.466 4.064 0.564 9 2 "[ -. +1 . 2]" 1
108 2 9 SER QB 2 11 PHE QE 4.500 . 4.500 3.096 2.406 4.928 0.428 11 0 "[ . 1 . 2]" 1
109 2 9 SER QB 2 11 PHE QD . . 4.000 3.491 2.551 4.110 0.110 14 0 "[ . 1 . 2]" 1
110 2 7 HIS HD2 2 8 ASP H 4.500 . 4.500 4.265 3.377 4.851 0.351 4 0 "[ . 1 . 2]" 1
111 2 11 PHE HA 2 14 ARG HA 6.000 . 6.000 5.616 4.936 5.919 . 0 0 "[ . 1 . 2]" 1
112 2 10 GLY HA2 2 13 VAL MG1 3.500 . 3.500 3.443 2.009 4.187 0.687 10 2 "[ - . + . 2]" 1
113 2 10 GLY HA2 2 13 VAL MG2 5.000 . 5.000 4.633 3.864 5.094 0.094 20 0 "[ . 1 . 2]" 1
114 2 11 PHE QE 2 13 VAL MG1 6.000 . 6.000 3.169 2.154 5.894 . 0 0 "[ . 1 . 2]" 1
115 2 11 PHE QD 2 13 VAL MG2 6.000 . 6.000 5.716 4.827 6.416 0.416 4 0 "[ . 1 . 2]" 1
116 2 11 PHE QD 2 13 VAL MG1 5.500 . 5.500 3.309 2.346 4.229 . 0 0 "[ . 1 . 2]" 1
117 2 13 VAL HA 2 16 GLN QG 5.500 . 5.500 5.436 4.879 5.995 0.495 18 0 "[ . 1 . 2]" 1
118 2 2 ASP HA 2 3 ALA H 2.500 . 2.500 2.483 2.218 2.915 0.415 18 0 "[ . 1 . 2]" 1
119 2 2 ASP QB 2 3 ALA H 3.500 . 3.500 2.954 2.420 3.527 0.027 11 0 "[ . 1 . 2]" 1
120 2 2 ASP HA 2 3 ALA MB 4.500 . 4.500 3.919 3.745 4.147 . 0 0 "[ . 1 . 2]" 1
121 2 3 ALA MB 2 4 GLU H 4.000 . 4.000 3.049 2.653 3.346 . 0 0 "[ . 1 . 2]" 1
122 2 4 GLU H 2 5 PHE QD 4.500 . 4.500 3.985 3.597 4.585 0.085 4 0 "[ . 1 . 2]" 1
123 2 4 GLU HA 2 5 PHE H 3.500 . 3.500 3.453 3.361 3.551 0.051 1 0 "[ . 1 . 2]" 1
124 2 5 PHE QB 2 6 GLY H 3.500 . 3.500 3.583 3.403 3.752 0.252 3 0 "[ . 1 . 2]" 1
125 2 5 PHE QD 2 6 GLY QA 3.500 . 3.500 3.099 2.694 3.571 0.071 11 0 "[ . 1 . 2]" 1
126 2 6 GLY HA3 2 7 HIS H 3.500 . 3.500 3.389 2.978 3.603 0.103 13 0 "[ . 1 . 2]" 1
127 2 6 GLY HA2 2 7 HIS H 3.000 . 3.000 3.274 2.644 3.548 0.548 5 1 "[ + 1 . 2]" 1
128 2 7 HIS QB 2 8 ASP H 4.000 . 4.000 3.760 3.220 3.970 . 0 0 "[ . 1 . 2]" 1
129 2 7 HIS HA 2 8 ASP H 2.500 . 2.500 2.094 2.003 2.314 . 0 0 "[ . 1 . 2]" 1
130 2 7 HIS HD2 2 8 ASP HA 5.000 . 5.000 3.481 2.725 4.724 . 0 0 "[ . 1 . 2]" 1
131 2 8 ASP HA 2 9 SER H 3.000 . 3.000 3.516 3.311 3.600 0.600 9 15 "[**-*. **+1****.** **]" 1
132 2 10 GLY H 2 11 PHE H 2.500 . 2.500 2.204 1.728 2.862 0.362 15 0 "[ . 1 . 2]" 1
133 2 10 GLY HA3 2 11 PHE H 3.500 . 3.500 3.487 3.168 3.580 0.080 16 0 "[ . 1 . 2]" 1
134 2 10 GLY HA2 2 11 PHE H 3.000 . 3.000 3.029 2.306 3.438 0.438 12 0 "[ . 1 . 2]" 1
135 2 11 PHE HA 2 12 GLU QB 5.500 . 5.500 4.872 4.542 5.284 . 0 0 "[ . 1 . 2]" 1
136 2 11 PHE QD 2 12 GLU QG 4.500 . 4.500 4.226 3.922 4.668 0.168 5 0 "[ . 1 . 2]" 1
137 2 11 PHE QD 2 12 GLU QB 4.500 . 4.500 3.237 2.145 4.551 0.051 2 0 "[ . 1 . 2]" 1
138 2 11 PHE QD 2 12 GLU HA 4.500 . 4.500 4.452 4.110 4.918 0.418 7 0 "[ . 1 . 2]" 1
139 2 12 GLU HA 2 13 VAL H 3.500 . 3.500 3.577 3.524 3.657 0.157 6 0 "[ . 1 . 2]" 1
140 2 12 GLU QG 2 13 VAL HA 4.500 . 4.500 4.169 3.879 4.353 . 0 0 "[ . 1 . 2]" 1
141 2 13 VAL MG1 2 14 ARG H 4.000 . 4.000 3.755 3.292 4.082 0.082 14 0 "[ . 1 . 2]" 1
142 2 13 VAL MG2 2 14 ARG QD 5.000 . 5.000 3.684 2.068 5.227 0.227 7 0 "[ . 1 . 2]" 1
143 2 13 VAL MG2 2 14 ARG H 3.500 . 3.500 2.477 2.059 2.769 . 0 0 "[ . 1 . 2]" 1
144 2 13 VAL MG2 2 14 ARG HA 4.500 . 4.500 4.289 4.172 4.419 . 0 0 "[ . 1 . 2]" 1
145 2 13 VAL MG1 2 14 ARG HA 4.500 . 4.500 4.245 3.790 4.684 0.184 10 0 "[ . 1 . 2]" 1
146 2 13 VAL HA 2 14 ARG QG 5.000 . 5.000 4.347 3.753 5.348 0.348 14 0 "[ . 1 . 2]" 1
147 2 14 ARG QB 2 15 HIS HD2 5.000 . 5.000 4.784 4.238 5.494 0.494 16 0 "[ . 1 . 2]" 1
148 2 14 ARG QB 2 15 HIS H 3.500 . 3.500 2.252 2.047 2.572 . 0 0 "[ . 1 . 2]" 1
149 2 14 ARG HA 2 15 HIS HD2 4.000 . 4.000 4.281 3.729 5.350 1.350 16 3 "[ .- *1 .+ 2]" 1
150 2 16 GLN QB 2 17 LYS H 4.500 . 4.500 3.018 2.479 3.821 . 0 0 "[ . 1 . 2]" 1
151 2 11 PHE HA 2 11 PHE QB 2.500 . 2.500 2.130 2.072 2.436 . 0 0 "[ . 1 . 2]" 1
152 2 12 GLU HA 2 12 GLU QB 2.500 . 2.500 2.209 2.109 2.400 . 0 0 "[ . 1 . 2]" 1
153 2 13 VAL HA 2 13 VAL HB 2.500 . 2.500 2.511 2.410 2.567 0.067 17 0 "[ . 1 . 2]" 1
154 2 14 ARG HA 2 14 ARG QB 2.500 . 2.500 2.199 2.114 2.468 . 0 0 "[ . 1 . 2]" 1
155 2 15 HIS HA 2 15 HIS QB . . 2.500 2.472 2.320 2.553 0.053 9 0 "[ . 1 . 2]" 1
156 2 3 ALA H 2 3 ALA HA 2.500 . 2.500 2.916 2.873 2.992 0.492 11 0 "[ . 1 . 2]" 1
157 2 3 ALA H 2 3 ALA MB 3.500 . 3.500 2.715 2.378 2.835 . 0 0 "[ . 1 . 2]" 1
158 2 4 GLU H 2 4 GLU HA 3.000 . 3.000 2.807 2.767 2.857 . 0 0 "[ . 1 . 2]" 1
159 2 4 GLU HA 2 4 GLU QG 2.500 . 2.500 2.332 2.210 2.581 0.081 15 0 "[ . 1 . 2]" 1
160 2 5 PHE QB 2 5 PHE QE 4.500 . 4.500 3.976 3.956 3.992 . 0 0 "[ . 1 . 2]" 1
161 2 5 PHE H 2 5 PHE QB 3.000 . 3.000 2.561 2.231 2.689 . 0 0 "[ . 1 . 2]" 1
162 2 5 PHE QB 2 5 PHE QD 2.500 . 2.500 2.172 2.161 2.187 . 0 0 "[ . 1 . 2]" 1
163 2 5 PHE H 2 5 PHE QD 4.000 . 4.000 2.383 2.022 2.866 . 0 0 "[ . 1 . 2]" 1
164 2 5 PHE HA 2 5 PHE QD 4.000 . 4.000 3.780 3.755 3.818 . 0 0 "[ . 1 . 2]" 1
165 2 6 GLY H 2 6 GLY HA3 2.500 . 2.500 2.554 2.400 2.763 0.263 6 0 "[ . 1 . 2]" 1
166 2 6 GLY H 2 6 GLY HA2 3.000 . 3.000 2.965 2.871 2.991 . 0 0 "[ . 1 . 2]" 1
167 2 7 HIS H 2 7 HIS QB 2.500 . 2.500 2.431 2.074 2.930 0.430 13 0 "[ . 1 . 2]" 1
168 2 7 HIS H 2 7 HIS HA 3.000 . 3.000 2.950 2.849 2.989 . 0 0 "[ . 1 . 2]" 1
169 2 7 HIS H 2 7 HIS HD2 5.000 . 5.000 4.546 4.190 4.873 . 0 0 "[ . 1 . 2]" 1
170 2 7 HIS HA 2 7 HIS HD2 4.000 . 4.000 4.254 4.031 4.522 0.522 7 1 "[ . + 1 . 2]" 1
171 2 7 HIS QB 2 7 HIS HD2 3.000 . 3.000 2.666 2.555 2.811 . 0 0 "[ . 1 . 2]" 1
172 2 8 ASP H 2 8 ASP QB 3.500 . 3.500 2.991 2.699 3.423 . 0 0 "[ . 1 . 2]" 1
173 2 8 ASP H 2 8 ASP HA 3.000 . 3.000 2.942 2.787 2.985 . 0 0 "[ . 1 . 2]" 1
174 2 10 GLY H 2 10 GLY HA3 3.000 . 3.000 2.965 2.812 3.001 0.001 8 0 "[ . 1 . 2]" 1
175 2 10 GLY H 2 10 GLY HA2 2.500 . 2.500 2.406 2.252 2.624 0.124 12 0 "[ . 1 . 2]" 1
176 2 11 PHE H 2 11 PHE HA 3.000 . 3.000 2.886 2.758 2.965 . 0 0 "[ . 1 . 2]" 1
177 2 11 PHE HA 2 11 PHE QE 6.000 . 6.000 5.595 4.478 5.756 . 0 0 "[ . 1 . 2]" 1
178 2 11 PHE H 2 11 PHE QB 3.500 . 3.500 2.831 2.098 3.331 . 0 0 "[ . 1 . 2]" 1
179 2 11 PHE HA 2 11 PHE QD 4.000 . 4.000 3.649 2.608 3.798 . 0 0 "[ . 1 . 2]" 1
180 2 11 PHE QB 2 11 PHE QD 2.500 . 2.500 2.191 2.151 2.285 . 0 0 "[ . 1 . 2]" 1
181 2 11 PHE H 2 11 PHE QD 3.500 . 3.500 2.697 1.855 4.039 0.539 11 1 "[ . 1+ . 2]" 1
182 2 12 GLU HA 2 12 GLU QG 3.500 . 3.500 3.134 2.392 3.548 0.048 10 0 "[ . 1 . 2]" 1
183 2 12 GLU QB 2 12 GLU QG 2.500 . 2.500 2.043 1.986 2.124 . 0 0 "[ . 1 . 2]" 1
184 2 13 VAL HA 2 13 VAL MG2 2.500 . 2.500 2.315 2.228 2.390 . 0 0 "[ . 1 . 2]" 1
185 2 13 VAL H 2 13 VAL HB 3.500 . 3.500 2.623 2.340 3.006 . 0 0 "[ . 1 . 2]" 1
186 2 13 VAL H 2 13 VAL HA 3.000 . 3.000 2.928 2.873 2.976 . 0 0 "[ . 1 . 2]" 1
187 2 13 VAL HA 2 13 VAL MG1 3.500 . 3.500 3.281 3.259 3.298 . 0 0 "[ . 1 . 2]" 1
188 2 14 ARG QD 2 14 ARG QG 2.500 . 2.500 2.109 2.019 2.125 . 0 0 "[ . 1 . 2]" 1
189 2 14 ARG QB 2 14 ARG QD 2.500 . 2.500 2.331 2.079 2.695 0.195 11 0 "[ . 1 . 2]" 1
190 2 14 ARG HA 2 14 ARG QG 3.500 . 3.500 3.304 2.326 3.561 0.061 9 0 "[ . 1 . 2]" 1
191 2 14 ARG H 2 14 ARG QG . . 4.000 2.466 1.885 3.513 . 0 0 "[ . 1 . 2]" 1
192 2 14 ARG H 2 14 ARG QB 3.500 . 3.500 2.614 2.168 2.940 . 0 0 "[ . 1 . 2]" 1
193 2 14 ARG HA 2 14 ARG QD 4.000 . 4.000 3.654 2.298 4.224 0.224 19 0 "[ . 1 . 2]" 1
194 2 15 HIS H 2 15 HIS HA 2.500 . 2.500 2.823 2.708 2.927 0.427 7 0 "[ . 1 . 2]" 1
195 2 15 HIS H 2 15 HIS HD2 3.500 . 3.500 2.948 2.415 3.848 0.348 16 0 "[ . 1 . 2]" 1
196 2 15 HIS HA 2 15 HIS HD2 3.000 . 3.000 3.008 2.235 4.065 1.065 9 4 "[ . +1- * . * 2]" 1
197 2 15 HIS QB 2 15 HIS HD2 . . 3.500 3.019 2.566 3.284 . 0 0 "[ . 1 . 2]" 1
198 2 15 HIS H 2 15 HIS QB 3.500 . 3.500 2.261 2.096 2.646 . 0 0 "[ . 1 . 2]" 1
199 2 16 GLN H 2 16 GLN QG 3.500 . 3.500 2.707 2.002 3.368 . 0 0 "[ . 1 . 2]" 1
200 2 16 GLN H 2 16 GLN QB 3.500 . 3.500 2.651 2.283 3.403 . 0 0 "[ . 1 . 2]" 1
201 2 16 GLN H 2 16 GLN HA 3.000 . 3.000 2.926 2.810 2.984 . 0 0 "[ . 1 . 2]" 1
202 2 16 GLN HA 2 16 GLN QG 3.500 . 3.500 2.717 2.260 3.544 0.044 10 0 "[ . 1 . 2]" 1
203 2 17 LYS QD 2 17 LYS QE 2.500 . 2.500 2.069 1.989 2.117 . 0 0 "[ . 1 . 2]" 1
204 2 17 LYS H 2 17 LYS QB 3.500 . 3.500 2.641 2.124 3.533 0.033 17 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 4
_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 7 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
2 7 HIS 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 7 HIS ND1 3 1 ZN ZN 2.100 . 2.600 2.125 2.079 2.147 . 0 0 "[ . 1 . 2]" 2
2 1 15 HIS NE2 3 1 ZN ZN 2.100 . 2.600 2.083 2.058 2.106 . 0 0 "[ . 1 . 2]" 2
3 2 7 HIS ND1 3 1 ZN ZN 2.100 . 2.600 2.112 2.075 2.137 . 0 0 "[ . 1 . 2]" 2
4 2 15 HIS NE2 3 1 ZN ZN 2.100 . 2.600 2.085 2.070 2.107 . 0 0 "[ . 1 . 2]" 2
stop_
save_