NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
468791 |
1a93   |
4200 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1a93
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 116
_Distance_constraint_stats_list.Viol_count 2
_Distance_constraint_stats_list.Viol_total 0.050
_Distance_constraint_stats_list.Viol_max 0.048
_Distance_constraint_stats_list.Viol_rms 0.0044
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0004
_Distance_constraint_stats_list.Viol_average_violations_only 0.0251
_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 5 VAL 0.000 0.000 . 0 "[ ]"
1 6 GLN 0.000 0.000 . 0 "[ ]"
1 7 ALA 0.000 0.000 . 0 "[ ]"
1 8 GLU 0.000 0.000 . 0 "[ ]"
1 9 GLU 0.000 0.000 . 0 "[ ]"
1 10 GLN 0.000 0.000 . 0 "[ ]"
1 11 LYS 0.000 0.000 . 0 "[ ]"
1 12 LEU 0.000 0.000 . 0 "[ ]"
1 13 ILE 0.000 0.000 . 0 "[ ]"
1 14 SER 0.000 0.000 . 0 "[ ]"
1 15 GLU 0.000 0.000 . 0 "[ ]"
1 16 GLU 0.000 0.000 . 0 "[ ]"
1 17 ASP 0.000 0.000 . 0 "[ ]"
1 18 LEU 0.000 0.000 . 0 "[ ]"
1 19 LEU 0.000 0.000 . 0 "[ ]"
1 20 ARG 0.000 0.000 . 0 "[ ]"
1 22 ARG 0.000 0.000 . 0 "[ ]"
1 23 ARG 0.000 0.000 . 0 "[ ]"
1 24 GLU 0.000 0.000 . 0 "[ ]"
1 25 GLN 0.000 0.000 . 0 "[ ]"
1 26 LEU 0.000 0.000 . 0 "[ ]"
1 27 LYS 0.000 0.000 . 0 "[ ]"
1 28 HIS 0.000 0.000 . 0 "[ ]"
1 29 LYS 0.000 0.000 . 0 "[ ]"
1 30 LEU 0.003 0.003 1 0 "[ ]"
1 31 GLU 0.003 0.003 1 0 "[ ]"
1 32 GLN 0.000 0.000 . 0 "[ ]"
1 33 LEU 0.000 0.000 . 0 "[ ]"
2 9 ASN 0.000 0.000 . 0 "[ ]"
2 10 ASP 0.000 0.000 . 0 "[ ]"
2 11 THR 0.000 0.000 . 0 "[ ]"
2 12 HIS 0.048 0.048 1 0 "[ ]"
2 13 GLN 0.048 0.048 1 0 "[ ]"
2 14 GLN 0.000 0.000 . 0 "[ ]"
2 15 ASP 0.000 0.000 . 0 "[ ]"
2 16 ILE 0.000 0.000 . 0 "[ ]"
2 17 ASP 0.000 0.000 . 0 "[ ]"
2 18 ASP 0.000 0.000 . 0 "[ ]"
2 19 LEU 0.000 0.000 . 0 "[ ]"
2 20 LYS 0.000 0.000 . 0 "[ ]"
2 21 ARG 0.000 0.000 . 0 "[ ]"
2 22 GLN 0.000 0.000 . 0 "[ ]"
2 23 ASN 0.000 0.000 . 0 "[ ]"
2 24 ALA 0.000 0.000 . 0 "[ ]"
2 25 LEU 0.000 0.000 . 0 "[ ]"
2 26 LEU 0.000 0.000 . 0 "[ ]"
2 27 GLU 0.000 0.000 . 0 "[ ]"
2 28 GLN 0.000 0.000 . 0 "[ ]"
2 29 GLN 0.000 0.000 . 0 "[ ]"
2 30 VAL 0.000 0.000 . 0 "[ ]"
2 31 ARG 0.000 0.000 . 0 "[ ]"
2 32 ALA 0.000 0.000 . 0 "[ ]"
2 33 LEU 0.000 0.000 . 0 "[ ]"
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 5 VAL HA 1 6 GLN H 3.500 . 4.000 3.548 3.548 3.548 . 0 0 "[ ]" 1
2 1 7 ALA HA 1 8 GLU H 3.500 . 4.500 3.554 3.554 3.554 . 0 0 "[ ]" 1
3 1 13 ILE HA 1 14 SER H 3.500 . 4.000 3.568 3.568 3.568 . 0 0 "[ ]" 1
4 1 14 SER HA 1 15 GLU H 3.500 . 4.000 3.529 3.529 3.529 . 0 0 "[ ]" 1
5 1 16 GLU HA 1 17 ASP H 3.500 . 4.000 3.546 3.546 3.546 . 0 0 "[ ]" 1
6 1 17 ASP HA 1 18 LEU H 3.500 . 4.000 3.508 3.508 3.508 . 0 0 "[ ]" 1
7 1 18 LEU HA 1 19 LEU H 3.500 . 4.000 3.549 3.549 3.549 . 0 0 "[ ]" 1
8 1 22 ARG HA 1 23 ARG H 3.500 . 4.000 3.513 3.513 3.513 . 0 0 "[ ]" 1
9 1 25 GLN HA 1 26 LEU H 3.500 . 4.000 3.547 3.547 3.547 . 0 0 "[ ]" 1
10 1 28 HIS HA 1 29 LYS H 3.500 . 4.000 3.564 3.564 3.564 . 0 0 "[ ]" 1
11 1 32 GLN HA 1 33 LEU H 3.500 . 4.000 3.520 3.520 3.520 . 0 0 "[ ]" 1
12 1 5 VAL H 1 6 GLN H 3.000 . 3.500 2.556 2.556 2.556 . 0 0 "[ ]" 1
13 1 8 GLU H 1 9 GLU H 2.500 . 3.000 2.587 2.587 2.587 . 0 0 "[ ]" 1
14 1 9 GLU H 1 10 GLN H 2.500 . 3.000 2.585 2.585 2.585 . 0 0 "[ ]" 1
15 1 13 ILE H 1 14 SER H 3.000 . 3.500 2.744 2.744 2.744 . 0 0 "[ ]" 1
16 1 14 SER H 1 15 GLU H 3.000 . 3.500 2.703 2.703 2.703 . 0 0 "[ ]" 1
17 1 15 GLU H 1 16 GLU H 3.000 . 3.500 2.554 2.554 2.554 . 0 0 "[ ]" 1
18 1 16 GLU H 1 17 ASP H 3.000 . 3.500 2.599 2.599 2.599 . 0 0 "[ ]" 1
19 1 17 ASP H 1 18 LEU H 2.500 . 3.000 2.617 2.617 2.617 . 0 0 "[ ]" 1
20 1 23 ARG H 1 24 GLU H 2.500 . 3.000 2.626 2.626 2.626 . 0 0 "[ ]" 1
21 1 24 GLU H 1 25 GLN H 2.500 . 3.000 2.557 2.557 2.557 . 0 0 "[ ]" 1
22 1 25 GLN H 1 26 LEU H 2.500 . 3.000 2.653 2.653 2.653 . 0 0 "[ ]" 1
23 1 27 LYS H 1 28 HIS H 2.500 . 3.000 2.473 2.473 2.473 . 0 0 "[ ]" 1
24 1 30 LEU H 1 31 GLU H 2.500 . 3.000 2.479 2.479 2.479 . 0 0 "[ ]" 1
25 1 31 GLU H 1 32 GLN H 2.500 . 3.000 2.575 2.575 2.575 . 0 0 "[ ]" 1
26 1 32 GLN H 1 33 LEU H 2.500 . 3.000 2.641 2.641 2.641 . 0 0 "[ ]" 1
27 1 5 VAL HB 1 6 GLN H 3.500 . 4.000 2.505 2.505 2.505 . 0 0 "[ ]" 1
28 1 7 ALA MB 1 8 GLU H 3.500 . 4.000 2.484 2.484 2.484 . 0 0 "[ ]" 1
29 1 9 GLU QB 1 10 GLN H 3.500 2.300 4.500 2.516 2.516 2.516 . 0 0 "[ ]" 1
30 1 10 GLN QB 1 11 LYS H 3.500 2.300 4.500 2.712 2.712 2.712 . 0 0 "[ ]" 1
31 1 12 LEU HB3 1 13 ILE H 4.000 . 4.500 3.387 3.387 3.387 . 0 0 "[ ]" 1
32 1 12 LEU HB2 1 13 ILE H 3.500 . 4.000 2.737 2.737 2.737 . 0 0 "[ ]" 1
33 1 13 ILE HB 1 14 SER H 3.500 . 4.000 2.250 2.250 2.250 . 0 0 "[ ]" 1
34 1 14 SER QB 1 15 GLU H 3.500 . 4.500 2.638 2.638 2.638 . 0 0 "[ ]" 1
35 1 17 ASP HB3 1 18 LEU H 4.000 . 5.000 2.803 2.803 2.803 . 0 0 "[ ]" 1
36 1 17 ASP HB2 1 18 LEU H 4.000 . 5.000 3.738 3.738 3.738 . 0 0 "[ ]" 1
37 1 18 LEU HB3 1 19 LEU H 4.000 . 5.000 2.547 2.547 2.547 . 0 0 "[ ]" 1
38 1 18 LEU HB2 1 19 LEU H 4.000 . 5.000 3.470 3.470 3.470 . 0 0 "[ ]" 1
39 1 19 LEU HB3 1 20 ARG H 4.000 . 4.500 3.476 3.476 3.476 . 0 0 "[ ]" 1
40 1 19 LEU HB2 1 20 ARG H 3.500 . 4.000 2.953 2.953 2.953 . 0 0 "[ ]" 1
41 1 22 ARG QB 1 23 ARG H 3.500 . 4.500 2.688 2.688 2.688 . 0 0 "[ ]" 1
42 1 23 ARG HB3 1 24 GLU H 3.500 . 4.500 2.750 2.750 2.750 . 0 0 "[ ]" 1
43 1 23 ARG HB2 1 24 GLU H 3.500 . 4.500 3.781 3.781 3.781 . 0 0 "[ ]" 1
44 1 24 GLU QB 1 25 GLN H 3.500 . 4.500 2.584 2.584 2.584 . 0 0 "[ ]" 1
45 1 26 LEU HB3 1 27 LYS H 4.000 . 4.500 3.558 3.558 3.558 . 0 0 "[ ]" 1
46 1 26 LEU HB2 1 27 LYS H 3.500 . 4.000 2.629 2.629 2.629 . 0 0 "[ ]" 1
47 1 28 HIS QB 1 29 LYS H 2.800 . 3.800 2.447 2.447 2.447 . 0 0 "[ ]" 1
48 1 30 LEU HB2 1 31 GLU H 3.000 . 3.500 3.503 3.503 3.503 0.003 1 0 "[ ]" 1
49 1 32 GLN QB 1 33 LEU H 3.500 . 4.500 2.656 2.656 2.656 . 0 0 "[ ]" 1
50 2 9 ASN HA 2 10 ASP H 3.500 . 4.000 3.539 3.539 3.539 . 0 0 "[ ]" 1
51 2 10 ASP HA 2 11 THR H 3.500 . 4.000 3.556 3.556 3.556 . 0 0 "[ ]" 1
52 2 11 THR HA 2 12 HIS H 3.500 . 4.000 3.519 3.519 3.519 . 0 0 "[ ]" 1
53 2 12 HIS HA 2 13 GLN H 3.500 . 3.500 3.548 3.548 3.548 0.048 1 0 "[ ]" 1
54 2 16 ILE HA 2 17 ASP H 3.500 . 4.000 3.541 3.541 3.541 . 0 0 "[ ]" 1
55 2 17 ASP HA 2 18 ASP H 3.500 . 4.000 3.496 3.496 3.496 . 0 0 "[ ]" 1
56 2 18 ASP HA 2 19 LEU H 3.500 . 4.000 3.524 3.524 3.524 . 0 0 "[ ]" 1
57 2 20 LYS HA 2 21 ARG H 3.500 . 4.000 3.517 3.517 3.517 . 0 0 "[ ]" 1
58 2 22 GLN HA 2 23 ASN H 3.500 . 4.000 3.551 3.551 3.551 . 0 0 "[ ]" 1
59 2 23 ASN HA 2 24 ALA H 3.500 . 4.000 3.507 3.507 3.507 . 0 0 "[ ]" 1
60 2 24 ALA HA 2 25 LEU H 3.500 . 4.000 3.570 3.570 3.570 . 0 0 "[ ]" 1
61 2 26 LEU HA 2 27 GLU H 3.500 . 4.000 3.570 3.570 3.570 . 0 0 "[ ]" 1
62 2 27 GLU HA 2 28 GLN H 3.500 . 4.000 3.547 3.547 3.547 . 0 0 "[ ]" 1
63 2 28 GLN HA 2 29 GLN H 3.500 . 4.000 3.501 3.501 3.501 . 0 0 "[ ]" 1
64 2 29 GLN HA 2 30 VAL H 3.500 . 4.000 3.506 3.506 3.506 . 0 0 "[ ]" 1
65 2 30 VAL HA 2 31 ARG H 3.500 . 4.000 3.508 3.508 3.508 . 0 0 "[ ]" 1
66 2 31 ARG HA 2 32 ALA H 3.500 . 4.000 3.525 3.525 3.525 . 0 0 "[ ]" 1
67 2 10 ASP H 2 11 THR H 2.500 . 3.000 2.708 2.708 2.708 . 0 0 "[ ]" 1
68 2 11 THR H 2 12 HIS H 3.000 . 3.500 2.619 2.619 2.619 . 0 0 "[ ]" 1
69 2 12 HIS H 2 13 GLN H 3.000 . 3.500 2.708 2.708 2.708 . 0 0 "[ ]" 1
70 2 13 GLN H 2 14 GLN H 3.000 . 3.500 2.677 2.677 2.677 . 0 0 "[ ]" 1
71 2 15 ASP H 2 16 ILE H 3.000 . 3.500 2.659 2.659 2.659 . 0 0 "[ ]" 1
72 2 17 ASP H 2 18 ASP H 2.500 . 3.000 2.877 2.877 2.877 . 0 0 "[ ]" 1
73 2 18 ASP H 2 19 LEU H 2.500 . 3.000 2.472 2.472 2.472 . 0 0 "[ ]" 1
74 2 19 LEU H 2 20 LYS H 3.000 . 3.500 2.640 2.640 2.640 . 0 0 "[ ]" 1
75 2 20 LYS H 2 21 ARG H 2.500 . 3.000 2.636 2.636 2.636 . 0 0 "[ ]" 1
76 2 21 ARG H 2 22 GLN H 2.500 . 3.000 2.570 2.570 2.570 . 0 0 "[ ]" 1
77 2 22 GLN H 2 23 ASN H 2.500 . 3.000 2.561 2.561 2.561 . 0 0 "[ ]" 1
78 2 23 ASN H 2 24 ALA H 2.500 . 3.000 2.585 2.585 2.585 . 0 0 "[ ]" 1
79 2 24 ALA H 2 25 LEU H 2.500 . 3.000 2.830 2.830 2.830 . 0 0 "[ ]" 1
80 2 25 LEU H 2 26 LEU H 2.500 . 3.000 2.617 2.617 2.617 . 0 0 "[ ]" 1
81 2 26 LEU H 2 27 GLU H 2.500 . 3.000 2.780 2.780 2.780 . 0 0 "[ ]" 1
82 2 27 GLU H 2 28 GLN H 2.500 . 3.000 2.753 2.753 2.753 . 0 0 "[ ]" 1
83 2 28 GLN H 2 29 GLN H 2.500 . 3.000 2.709 2.709 2.709 . 0 0 "[ ]" 1
84 2 29 GLN H 2 30 VAL H 2.500 . 3.000 2.229 2.229 2.229 . 0 0 "[ ]" 1
85 2 30 VAL H 2 31 ARG H 2.500 . 3.000 2.495 2.495 2.495 . 0 0 "[ ]" 1
86 2 31 ARG H 2 32 ALA H 2.500 . 3.000 2.594 2.594 2.594 . 0 0 "[ ]" 1
87 2 32 ALA H 2 33 LEU H 2.500 . 3.000 2.483 2.483 2.483 . 0 0 "[ ]" 1
88 2 9 ASN HB2 2 10 ASP H 3.500 . 4.000 2.752 2.752 2.752 . 0 0 "[ ]" 1
89 2 10 ASP HB3 2 11 THR H 4.000 . 4.500 2.436 2.436 2.436 . 0 0 "[ ]" 1
90 2 10 ASP HB2 2 11 THR H 4.000 . 4.500 3.544 3.544 3.544 . 0 0 "[ ]" 1
91 2 11 THR HB 2 12 HIS H 3.500 . 4.000 3.407 3.407 3.407 . 0 0 "[ ]" 1
92 2 12 HIS HB3 2 13 GLN H 4.000 . 4.500 3.230 3.230 3.230 . 0 0 "[ ]" 1
93 2 12 HIS HB2 2 13 GLN H 4.000 . 4.500 2.531 2.531 2.531 . 0 0 "[ ]" 1
94 2 13 GLN QB 2 14 GLN H 3.500 . 5.000 2.632 2.632 2.632 . 0 0 "[ ]" 1
95 2 15 ASP HB3 2 16 ILE H 3.500 . 4.000 2.653 2.653 2.653 . 0 0 "[ ]" 1
96 2 15 ASP HB2 2 16 ILE H 3.500 . 4.000 3.538 3.538 3.538 . 0 0 "[ ]" 1
97 2 16 ILE HB 2 17 ASP H 3.500 . 4.000 2.169 2.169 2.169 . 0 0 "[ ]" 1
98 2 17 ASP QB 2 18 ASP H 4.000 . 5.500 2.908 2.908 2.908 . 0 0 "[ ]" 1
99 2 18 ASP HB3 2 19 LEU H 3.000 . 3.500 2.656 2.656 2.656 . 0 0 "[ ]" 1
100 2 18 ASP HB2 2 19 LEU H 4.000 . 4.500 3.839 3.839 3.839 . 0 0 "[ ]" 1
101 2 19 LEU HB3 2 20 LYS H 3.500 . 4.000 3.420 3.420 3.420 . 0 0 "[ ]" 1
102 2 19 LEU HB2 2 20 LYS H 3.500 . 4.000 2.540 2.540 2.540 . 0 0 "[ ]" 1
103 2 20 LYS QB 2 21 ARG H 3.500 . 5.000 2.764 2.764 2.764 . 0 0 "[ ]" 1
104 2 21 ARG QB 2 22 GLN H 3.500 . 4.000 2.592 2.592 2.592 . 0 0 "[ ]" 1
105 2 22 GLN QB 2 23 ASN H 3.500 . 5.000 2.570 2.570 2.570 . 0 0 "[ ]" 1
106 2 23 ASN HB3 2 24 ALA H 3.500 . 4.000 3.843 3.843 3.843 . 0 0 "[ ]" 1
107 2 23 ASN HB2 2 24 ALA H 3.500 . 4.000 2.777 2.777 2.777 . 0 0 "[ ]" 1
108 2 24 ALA MB 2 25 LEU H 3.500 . 4.500 2.268 2.268 2.268 . 0 0 "[ ]" 1
109 2 25 LEU QB 2 26 LEU H 3.500 2.500 4.500 2.787 2.787 2.787 . 0 0 "[ ]" 1
110 2 26 LEU HB3 2 27 GLU H 3.500 . 4.000 3.027 3.027 3.027 . 0 0 "[ ]" 1
111 2 26 LEU HB2 2 27 GLU H 3.000 . 3.500 2.348 2.348 2.348 . 0 0 "[ ]" 1
112 2 27 GLU HB3 2 28 GLN H 3.500 . 4.000 2.501 2.501 2.501 . 0 0 "[ ]" 1
113 2 27 GLU HB2 2 28 GLN H 3.500 . 4.000 3.791 3.791 3.791 . 0 0 "[ ]" 1
114 2 29 GLN QB 2 30 VAL H 3.500 . 5.000 2.700 2.700 2.700 . 0 0 "[ ]" 1
115 2 30 VAL HB 2 31 ARG H 3.500 . 4.000 2.791 2.791 2.791 . 0 0 "[ ]" 1
116 2 32 ALA MB 2 33 LEU H 3.500 . 4.500 2.693 2.693 2.693 . 0 0 "[ ]" 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 119
_Distance_constraint_stats_list.Viol_count 4
_Distance_constraint_stats_list.Viol_total 0.048
_Distance_constraint_stats_list.Viol_max 0.015
_Distance_constraint_stats_list.Viol_rms 0.0023
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0004
_Distance_constraint_stats_list.Viol_average_violations_only 0.0119
_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 5 VAL 0.000 0.000 . 0 "[ ]"
1 6 GLN 0.000 0.000 . 0 "[ ]"
1 7 ALA 0.000 0.000 . 0 "[ ]"
1 8 GLU 0.000 0.000 . 0 "[ ]"
1 9 GLU 0.000 0.000 . 0 "[ ]"
1 10 GLN 0.000 0.000 . 0 "[ ]"
1 11 LYS 0.000 0.000 . 0 "[ ]"
1 12 LEU 0.000 0.000 . 0 "[ ]"
1 13 ILE 0.000 0.000 . 0 "[ ]"
1 14 SER 0.000 0.000 . 0 "[ ]"
1 16 GLU 0.000 0.000 . 0 "[ ]"
1 17 ASP 0.013 0.013 1 0 "[ ]"
1 19 LEU 0.000 0.000 . 0 "[ ]"
1 20 ARG 0.013 0.013 1 0 "[ ]"
1 22 ARG 0.000 0.000 . 0 "[ ]"
1 23 ARG 0.000 0.000 . 0 "[ ]"
1 24 GLU 0.000 0.000 . 0 "[ ]"
1 25 GLN 0.000 0.000 . 0 "[ ]"
1 26 LEU 0.000 0.000 . 0 "[ ]"
1 27 LYS 0.000 0.000 . 0 "[ ]"
1 28 HIS 0.000 0.000 . 0 "[ ]"
1 31 GLU 0.000 0.000 . 0 "[ ]"
1 32 GLN 0.000 0.000 . 0 "[ ]"
2 6 ARG 0.000 0.000 . 0 "[ ]"
2 7 ARG 0.000 0.000 . 0 "[ ]"
2 8 LYS 0.000 0.000 . 0 "[ ]"
2 9 ASN 0.000 0.000 . 0 "[ ]"
2 10 ASP 0.000 0.000 . 0 "[ ]"
2 11 THR 0.000 0.000 . 0 "[ ]"
2 12 HIS 0.000 0.000 . 0 "[ ]"
2 13 GLN 0.000 0.000 . 0 "[ ]"
2 14 GLN 0.015 0.015 1 0 "[ ]"
2 15 ASP 0.000 0.000 . 0 "[ ]"
2 16 ILE 0.019 0.014 1 0 "[ ]"
2 17 ASP 0.015 0.015 1 0 "[ ]"
2 18 ASP 0.000 0.000 . 0 "[ ]"
2 19 LEU 0.019 0.014 1 0 "[ ]"
2 20 LYS 0.000 0.000 . 0 "[ ]"
2 21 ARG 0.000 0.000 . 0 "[ ]"
2 22 GLN 0.000 0.000 . 0 "[ ]"
2 23 ASN 0.000 0.000 . 0 "[ ]"
2 24 ALA 0.000 0.000 . 0 "[ ]"
2 25 LEU 0.000 0.000 . 0 "[ ]"
2 26 LEU 0.000 0.000 . 0 "[ ]"
2 27 GLU 0.000 0.000 . 0 "[ ]"
2 28 GLN 0.000 0.000 . 0 "[ ]"
2 29 GLN 0.000 0.000 . 0 "[ ]"
2 30 VAL 0.000 0.000 . 0 "[ ]"
2 31 ARG 0.000 0.000 . 0 "[ ]"
2 32 ALA 0.000 0.000 . 0 "[ ]"
2 33 LEU 0.000 0.000 . 0 "[ ]"
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 GLN HA 1 9 GLU H 4.000 . 4.500 3.496 3.496 3.496 . 0 0 "[ ]" 2
2 1 7 ALA HA 1 10 GLN H 4.000 . 4.500 3.598 3.598 3.598 . 0 0 "[ ]" 2
3 1 9 GLU HA 1 12 LEU H 4.000 . 4.500 3.297 3.297 3.297 . 0 0 "[ ]" 2
4 1 11 LYS HA 1 14 SER H 4.000 . 4.500 3.591 3.591 3.591 . 0 0 "[ ]" 2
5 1 13 ILE HA 1 16 GLU H 4.000 . 4.500 3.484 3.484 3.484 . 0 0 "[ ]" 2
6 1 14 SER HA 1 17 ASP H 4.000 . 4.500 3.561 3.561 3.561 . 0 0 "[ ]" 2
7 1 17 ASP HA 1 20 ARG H 4.000 . 4.500 3.267 3.267 3.267 . 0 0 "[ ]" 2
8 1 19 LEU HA 1 22 ARG H 4.000 . 4.500 3.337 3.337 3.337 . 0 0 "[ ]" 2
9 1 23 ARG HA 1 26 LEU H 4.000 . 4.500 3.639 3.639 3.639 . 0 0 "[ ]" 2
10 1 24 GLU HA 1 27 LYS H 4.000 . 4.500 3.531 3.531 3.531 . 0 0 "[ ]" 2
11 1 25 GLN HA 1 28 HIS H 4.000 . 4.500 3.391 3.391 3.391 . 0 0 "[ ]" 2
12 1 28 HIS HA 1 31 GLU H 4.000 . 4.500 3.406 3.406 3.406 . 0 0 "[ ]" 2
13 1 5 VAL HA 1 9 GLU H 4.000 . 4.500 3.816 3.816 3.816 . 0 0 "[ ]" 2
14 1 9 GLU HA 1 13 ILE H 4.000 . 4.500 4.061 4.061 4.061 . 0 0 "[ ]" 2
15 1 12 LEU HA 1 16 GLU H 4.000 . 4.500 3.869 3.869 3.869 . 0 0 "[ ]" 2
16 1 13 ILE HA 1 17 ASP H 4.000 . 4.500 3.859 3.859 3.859 . 0 0 "[ ]" 2
17 1 28 HIS HA 1 32 GLN H 4.000 . 4.500 3.529 3.529 3.529 . 0 0 "[ ]" 2
18 1 5 VAL HA 1 8 GLU QB 4.000 . 5.500 2.701 2.701 2.701 . 0 0 "[ ]" 2
19 1 6 GLN HA 1 9 GLU HB3 4.000 . 4.500 2.758 2.758 2.758 . 0 0 "[ ]" 2
20 1 6 GLN HA 1 9 GLU HB2 4.000 . 4.500 3.292 3.292 3.292 . 0 0 "[ ]" 2
21 1 10 GLN HA 1 13 ILE HB 4.000 3.000 4.500 3.202 3.202 3.202 . 0 0 "[ ]" 2
22 1 11 LYS HA 1 14 SER QB 2.800 . 3.300 3.060 3.060 3.060 . 0 0 "[ ]" 2
23 1 13 ILE HA 1 16 GLU QB 4.000 . 5.000 2.739 2.739 2.739 . 0 0 "[ ]" 2
24 1 14 SER HA 1 17 ASP HB3 2.800 . 3.300 3.050 3.050 3.050 . 0 0 "[ ]" 2
25 1 14 SER HA 1 17 ASP HB2 2.800 . 3.300 3.280 3.280 3.280 . 0 0 "[ ]" 2
26 1 17 ASP HA 1 20 ARG HB3 4.000 . 4.500 3.854 3.854 3.854 . 0 0 "[ ]" 2
27 1 17 ASP HA 1 20 ARG HB2 4.000 . 4.500 2.300 2.300 2.300 . 0 0 "[ ]" 2
28 1 22 ARG HA 1 25 GLN QB 4.000 . 5.000 2.558 2.558 2.558 . 0 0 "[ ]" 2
29 1 25 GLN HA 1 28 HIS QB 2.800 . 3.800 2.313 2.313 2.313 . 0 0 "[ ]" 2
30 1 28 HIS HA 1 31 GLU QB 4.000 . 5.000 2.783 2.783 2.783 . 0 0 "[ ]" 2
31 1 17 ASP HA 1 20 ARG QD 2.800 . 4.300 1.988 1.988 1.988 . 0 0 "[ ]" 2
32 1 17 ASP HA 1 20 ARG HG3 4.000 . 4.500 3.605 3.605 3.605 . 0 0 "[ ]" 2
33 1 17 ASP HA 1 20 ARG HG2 4.000 . 4.500 4.513 4.513 4.513 0.013 1 0 "[ ]" 2
34 1 17 ASP HA 1 20 ARG HE 4.000 . 4.500 3.757 3.757 3.757 . 0 0 "[ ]" 2
35 1 10 GLN HA 1 13 ILE MD 3.500 . 4.500 1.956 1.956 1.956 . 0 0 "[ ]" 2
36 1 13 ILE MG 1 14 SER HA 3.500 . 4.500 3.587 3.587 3.587 . 0 0 "[ ]" 2
37 1 13 ILE MG 1 14 SER H 3.500 . 4.500 3.345 3.345 3.345 . 0 0 "[ ]" 2
38 1 13 ILE QG 1 14 SER H 3.500 . 4.500 3.919 3.919 3.919 . 0 0 "[ ]" 2
39 1 13 ILE MD 1 14 SER H 4.500 . 5.500 3.767 3.767 3.767 . 0 0 "[ ]" 2
40 1 9 GLU QG 1 13 ILE MD 3.500 . 5.000 2.061 2.061 2.061 . 0 0 "[ ]" 2
41 1 9 GLU QB 1 13 ILE MD 4.500 . 6.000 3.143 3.143 3.143 . 0 0 "[ ]" 2
42 1 22 ARG HE 1 26 LEU MD1 4.000 . 5.000 2.401 2.401 2.401 . 0 0 "[ ]" 2
43 1 22 ARG HE 1 26 LEU MD2 4.000 . 5.000 3.114 3.114 3.114 . 0 0 "[ ]" 2
44 1 22 ARG QD 1 26 LEU MD1 4.000 . 5.500 2.312 2.312 2.312 . 0 0 "[ ]" 2
45 1 25 GLN HA 1 28 HIS HD2 3.500 . 4.000 2.545 2.545 2.545 . 0 0 "[ ]" 2
46 1 25 GLN QG 1 28 HIS HD2 4.500 . 5.000 3.350 3.350 3.350 . 0 0 "[ ]" 2
47 1 25 GLN QB 1 28 HIS HD2 4.500 . 5.000 4.525 4.525 4.525 . 0 0 "[ ]" 2
48 2 6 ARG HA 2 9 ASN H 4.000 . 4.500 3.504 3.504 3.504 . 0 0 "[ ]" 2
49 2 7 ARG HA 2 10 ASP H 4.000 . 4.500 3.642 3.642 3.642 . 0 0 "[ ]" 2
50 2 9 ASN HA 2 12 HIS H 4.000 . 4.500 3.452 3.452 3.452 . 0 0 "[ ]" 2
51 2 10 ASP HA 2 13 GLN H 4.000 . 4.500 3.609 3.609 3.609 . 0 0 "[ ]" 2
52 2 12 HIS HA 2 15 ASP H 4.000 . 4.500 3.712 3.712 3.712 . 0 0 "[ ]" 2
53 2 13 GLN HA 2 16 ILE H 4.000 . 4.500 3.557 3.557 3.557 . 0 0 "[ ]" 2
54 2 14 GLN HA 2 17 ASP H 4.000 . 4.500 4.209 4.209 4.209 . 0 0 "[ ]" 2
55 2 15 ASP HA 2 18 ASP H 4.000 . 4.500 3.837 3.837 3.837 . 0 0 "[ ]" 2
56 2 16 ILE HA 2 19 LEU H 4.000 . 4.500 3.449 3.449 3.449 . 0 0 "[ ]" 2
57 2 17 ASP HA 2 20 LYS H 4.000 . 4.500 3.573 3.573 3.573 . 0 0 "[ ]" 2
58 2 18 ASP HA 2 21 ARG H 4.000 . 4.500 3.488 3.488 3.488 . 0 0 "[ ]" 2
59 2 19 LEU HA 2 22 GLN H 4.000 . 4.500 3.420 3.420 3.420 . 0 0 "[ ]" 2
60 2 20 LYS HA 2 23 ASN H 4.000 . 4.500 3.507 3.507 3.507 . 0 0 "[ ]" 2
61 2 21 ARG HA 2 24 ALA H 4.000 . 4.500 3.589 3.589 3.589 . 0 0 "[ ]" 2
62 2 22 GLN HA 2 25 LEU H 4.000 . 4.500 3.751 3.751 3.751 . 0 0 "[ ]" 2
63 2 23 ASN HA 2 26 LEU H 4.000 . 4.500 3.435 3.435 3.435 . 0 0 "[ ]" 2
64 2 24 ALA HA 2 27 GLU H 4.000 . 4.500 3.851 3.851 3.851 . 0 0 "[ ]" 2
65 2 25 LEU HA 2 28 GLN H 4.000 . 4.500 3.737 3.737 3.737 . 0 0 "[ ]" 2
66 2 26 LEU HA 2 29 GLN H 4.000 . 4.500 3.632 3.632 3.632 . 0 0 "[ ]" 2
67 2 27 GLU HA 2 30 VAL H 4.000 . 4.500 3.102 3.102 3.102 . 0 0 "[ ]" 2
68 2 29 GLN HA 2 32 ALA H 4.000 . 4.500 3.515 3.515 3.515 . 0 0 "[ ]" 2
69 2 30 VAL HA 2 33 LEU H 4.000 . 4.500 3.276 3.276 3.276 . 0 0 "[ ]" 2
70 2 9 ASN HA 2 13 GLN H 4.000 . 4.500 4.078 4.078 4.078 . 0 0 "[ ]" 2
71 2 12 HIS HA 2 16 ILE H 4.000 . 4.500 3.890 3.890 3.890 . 0 0 "[ ]" 2
72 2 13 GLN HA 2 17 ASP H 4.000 . 4.500 3.459 3.459 3.459 . 0 0 "[ ]" 2
73 2 16 ILE HA 2 20 LYS H 4.000 . 4.500 4.263 4.263 4.263 . 0 0 "[ ]" 2
74 2 17 ASP HA 2 21 ARG H 4.000 . 4.500 4.253 4.253 4.253 . 0 0 "[ ]" 2
75 2 18 ASP HA 2 22 GLN H 4.000 . 4.500 4.272 4.272 4.272 . 0 0 "[ ]" 2
76 2 19 LEU HA 2 23 ASN H 4.000 . 4.500 3.907 3.907 3.907 . 0 0 "[ ]" 2
77 2 20 LYS HA 2 24 ALA H 4.000 . 4.500 3.840 3.840 3.840 . 0 0 "[ ]" 2
78 2 23 ASN HA 2 27 GLU H 4.000 . 4.500 3.546 3.546 3.546 . 0 0 "[ ]" 2
79 2 25 LEU HA 2 29 GLN H 4.000 . 4.500 4.305 4.305 4.305 . 0 0 "[ ]" 2
80 2 27 GLU HA 2 31 ARG H 4.000 . 4.500 3.584 3.584 3.584 . 0 0 "[ ]" 2
81 2 6 ARG HA 2 9 ASN HB3 4.000 . 4.500 3.698 3.698 3.698 . 0 0 "[ ]" 2
82 2 6 ARG HA 2 9 ASN HB2 4.000 . 4.500 2.258 2.258 2.258 . 0 0 "[ ]" 2
83 2 7 ARG HA 2 10 ASP HB3 4.000 . 4.500 3.320 3.320 3.320 . 0 0 "[ ]" 2
84 2 7 ARG HA 2 10 ASP HB2 4.000 . 4.500 3.289 3.289 3.289 . 0 0 "[ ]" 2
85 2 9 ASN HA 2 12 HIS HB3 4.000 . 4.500 3.985 3.985 3.985 . 0 0 "[ ]" 2
86 2 9 ASN HA 2 12 HIS HB2 4.000 . 4.500 2.442 2.442 2.442 . 0 0 "[ ]" 2
87 2 10 ASP HA 2 13 GLN QB 4.000 . 5.500 2.873 2.873 2.873 . 0 0 "[ ]" 2
88 2 12 HIS HA 2 15 ASP HB3 4.000 . 4.500 3.391 3.391 3.391 . 0 0 "[ ]" 2
89 2 12 HIS HA 2 15 ASP HB2 4.000 . 4.500 3.526 3.526 3.526 . 0 0 "[ ]" 2
90 2 14 GLN HA 2 17 ASP HB3 4.000 . 4.500 4.515 4.515 4.515 0.015 1 0 "[ ]" 2
91 2 14 GLN HA 2 17 ASP HB2 4.000 . 4.500 3.334 3.334 3.334 . 0 0 "[ ]" 2
92 2 15 ASP HA 2 18 ASP QB 4.000 . 5.000 2.663 2.663 2.663 . 0 0 "[ ]" 2
93 2 16 ILE HA 2 19 LEU HB3 4.000 . 4.500 4.505 4.505 4.505 0.005 1 0 "[ ]" 2
94 2 16 ILE HA 2 19 LEU HB2 2.800 . 3.300 2.882 2.882 2.882 . 0 0 "[ ]" 2
95 2 17 ASP HA 2 20 LYS HB3 4.000 . 4.500 4.305 4.305 4.305 . 0 0 "[ ]" 2
96 2 17 ASP HA 2 20 LYS HB2 4.000 . 4.500 2.761 2.761 2.761 . 0 0 "[ ]" 2
97 2 18 ASP HA 2 21 ARG HB3 4.000 . 4.500 3.202 3.202 3.202 . 0 0 "[ ]" 2
98 2 18 ASP HA 2 21 ARG HB2 4.000 . 4.500 3.020 3.020 3.020 . 0 0 "[ ]" 2
99 2 20 LYS HA 2 23 ASN HB3 4.000 . 4.500 4.306 4.306 4.306 . 0 0 "[ ]" 2
100 2 20 LYS HA 2 23 ASN HB2 2.800 . 3.300 2.641 2.641 2.641 . 0 0 "[ ]" 2
101 2 23 ASN HA 2 26 LEU HB3 4.000 . 4.500 3.642 3.642 3.642 . 0 0 "[ ]" 2
102 2 23 ASN HA 2 26 LEU HB2 2.800 . 3.300 2.154 2.154 2.154 . 0 0 "[ ]" 2
103 2 27 GLU HA 2 30 VAL HB 2.800 . 3.300 2.219 2.219 2.219 . 0 0 "[ ]" 2
104 2 30 VAL HA 2 33 LEU HB3 4.000 . 4.500 4.217 4.217 4.217 . 0 0 "[ ]" 2
105 2 30 VAL HA 2 33 LEU HB2 4.000 . 4.500 2.917 2.917 2.917 . 0 0 "[ ]" 2
106 2 9 ASN HA 2 12 HIS HD2 2.500 . 3.000 2.487 2.487 2.487 . 0 0 "[ ]" 2
107 2 8 LYS HA 2 11 THR MG 4.000 . 5.000 3.793 3.793 3.793 . 0 0 "[ ]" 2
108 2 9 ASN QB 2 12 HIS HD2 4.000 . 5.000 4.526 4.526 4.526 . 0 0 "[ ]" 2
109 2 16 ILE HA 2 19 LEU QD 3.000 . 3.500 2.105 2.105 2.105 . 0 0 "[ ]" 2
110 2 16 ILE HA 2 19 LEU HG 3.500 . 4.000 4.014 4.014 4.014 0.014 1 0 "[ ]" 2
111 2 16 ILE MG 2 17 ASP HA 3.000 . 3.500 2.814 2.814 2.814 . 0 0 "[ ]" 2
112 2 17 ASP HA 2 20 LYS QG 4.000 . 5.000 4.034 4.034 4.034 . 0 0 "[ ]" 2
113 2 22 GLN HE22 2 26 LEU MD2 4.000 . 5.000 3.854 3.854 3.854 . 0 0 "[ ]" 2
114 2 23 ASN HA 2 26 LEU MD1 3.500 . 4.500 2.408 2.408 2.408 . 0 0 "[ ]" 2
115 2 27 GLU QG 2 28 GLN H 3.500 . 4.000 3.631 3.631 3.631 . 0 0 "[ ]" 2
116 2 27 GLU HA 2 30 VAL MG1 3.500 . 4.500 3.768 3.768 3.768 . 0 0 "[ ]" 2
117 2 30 VAL MG1 2 31 ARG H 3.500 . 4.500 3.711 3.711 3.711 . 0 0 "[ ]" 2
118 2 30 VAL MG2 2 31 ARG H 4.500 . 5.500 3.848 3.848 3.848 . 0 0 "[ ]" 2
119 2 30 VAL HA 2 33 LEU QD 4.000 . 6.000 3.692 3.692 3.692 . 0 0 "[ ]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 116
_Distance_constraint_stats_list.Viol_count 6
_Distance_constraint_stats_list.Viol_total 0.450
_Distance_constraint_stats_list.Viol_max 0.294
_Distance_constraint_stats_list.Viol_rms 0.0290
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0039
_Distance_constraint_stats_list.Viol_average_violations_only 0.0750
_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 5 VAL 0.000 0.000 . 0 "[ ]"
1 6 GLN 0.000 0.000 . 0 "[ ]"
1 7 ALA 0.000 0.000 . 0 "[ ]"
1 9 GLU 0.000 0.000 . 0 "[ ]"
1 12 LEU 0.000 0.000 . 0 "[ ]"
1 13 ILE 0.000 0.000 . 0 "[ ]"
1 15 GLU 0.000 0.000 . 0 "[ ]"
1 18 LEU 0.000 0.000 . 0 "[ ]"
1 19 LEU 0.008 0.008 1 0 "[ ]"
1 20 ARG 0.000 0.000 . 0 "[ ]"
1 22 ARG 0.000 0.000 . 0 "[ ]"
1 23 ARG 0.000 0.000 . 0 "[ ]"
1 24 GLU 0.000 0.000 . 0 "[ ]"
1 25 GLN 0.000 0.000 . 0 "[ ]"
1 26 LEU 0.000 0.000 . 0 "[ ]"
1 28 HIS 0.000 0.000 . 0 "[ ]"
1 30 LEU 0.000 0.000 . 0 "[ ]"
1 31 GLU 0.000 0.000 . 0 "[ ]"
1 32 GLN 0.000 0.000 . 0 "[ ]"
1 33 LEU 0.000 0.000 . 0 "[ ]"
2 9 ASN 0.000 0.000 . 0 "[ ]"
2 10 ASP 0.000 0.000 . 0 "[ ]"
2 11 THR 0.294 0.294 1 0 "[ ]"
2 12 HIS 0.000 0.000 . 0 "[ ]"
2 13 GLN 0.000 0.000 . 0 "[ ]"
2 14 GLN 0.000 0.000 . 0 "[ ]"
2 15 ASP 0.000 0.000 . 0 "[ ]"
2 17 ASP 0.019 0.019 1 0 "[ ]"
2 18 ASP 0.000 0.000 . 0 "[ ]"
2 19 LEU 0.000 0.000 . 0 "[ ]"
2 20 LYS 0.000 0.000 . 0 "[ ]"
2 21 ARG 0.013 0.013 1 0 "[ ]"
2 22 GLN 0.000 0.000 . 0 "[ ]"
2 23 ASN 0.012 0.012 1 0 "[ ]"
2 24 ALA 0.103 0.103 1 0 "[ ]"
2 25 LEU 0.000 0.000 . 0 "[ ]"
2 26 LEU 0.000 0.000 . 0 "[ ]"
2 27 GLU 0.000 0.000 . 0 "[ ]"
2 28 GLN 0.000 0.000 . 0 "[ ]"
2 29 GLN 0.000 0.000 . 0 "[ ]"
2 30 VAL 0.000 0.000 . 0 "[ ]"
2 32 ALA 0.000 0.000 . 0 "[ ]"
2 33 LEU 0.000 0.000 . 0 "[ ]"
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 5 VAL H 1 5 VAL HB 2.500 . 3.000 2.609 2.609 2.609 . 0 0 "[ ]" 3
2 1 5 VAL H 1 5 VAL HA 3.000 . 3.500 2.865 2.865 2.865 . 0 0 "[ ]" 3
3 1 5 VAL HA 1 5 VAL MG1 3.500 . 4.500 2.223 2.223 2.223 . 0 0 "[ ]" 3
4 1 5 VAL HA 1 5 VAL MG2 3.500 . 4.500 2.414 2.414 2.414 . 0 0 "[ ]" 3
5 1 5 VAL HA 1 5 VAL HB 3.000 . 3.500 3.027 3.027 3.027 . 0 0 "[ ]" 3
6 1 6 GLN H 1 6 GLN HA 3.000 . 3.500 2.828 2.828 2.828 . 0 0 "[ ]" 3
7 1 7 ALA H 1 7 ALA HA 3.000 . 3.500 2.823 2.823 2.823 . 0 0 "[ ]" 3
8 1 9 GLU H 1 9 GLU HA 3.000 . 3.500 2.851 2.851 2.851 . 0 0 "[ ]" 3
9 1 12 LEU H 1 12 LEU HB3 3.500 3.000 4.000 3.548 3.548 3.548 . 0 0 "[ ]" 3
10 1 12 LEU H 1 12 LEU HB2 2.500 . 3.000 2.269 2.269 2.269 . 0 0 "[ ]" 3
11 1 12 LEU HA 1 12 LEU MD2 2.500 . 3.500 2.206 2.206 2.206 . 0 0 "[ ]" 3
12 1 12 LEU HA 1 12 LEU MD1 4.000 . 5.000 3.756 3.756 3.756 . 0 0 "[ ]" 3
13 1 13 ILE H 1 13 ILE HB 2.500 . 3.000 2.576 2.576 2.576 . 0 0 "[ ]" 3
14 1 13 ILE HA 1 13 ILE MD 4.500 . 5.500 3.883 3.883 3.883 . 0 0 "[ ]" 3
15 1 13 ILE HA 1 13 ILE MG 3.000 . 4.000 2.376 2.376 2.376 . 0 0 "[ ]" 3
16 1 15 GLU H 1 15 GLU HA 3.000 . 3.500 2.856 2.856 2.856 . 0 0 "[ ]" 3
17 1 18 LEU H 1 18 LEU HA 2.500 . 3.000 2.825 2.825 2.825 . 0 0 "[ ]" 3
18 1 19 LEU H 1 19 LEU HA 3.000 . 3.500 2.846 2.846 2.846 . 0 0 "[ ]" 3
19 1 19 LEU H 1 19 LEU HB3 3.500 . 3.500 3.508 3.508 3.508 0.008 1 0 "[ ]" 3
20 1 19 LEU H 1 19 LEU HB2 2.500 . 3.000 2.200 2.200 2.200 . 0 0 "[ ]" 3
21 1 20 ARG H 1 20 ARG HA 2.500 . 3.000 2.830 2.830 2.830 . 0 0 "[ ]" 3
22 1 20 ARG H 1 20 ARG QB 3.000 . 4.500 2.251 2.251 2.251 . 0 0 "[ ]" 3
23 1 22 ARG H 1 22 ARG HA 2.500 . 3.000 2.869 2.869 2.869 . 0 0 "[ ]" 3
24 1 22 ARG H 1 22 ARG QB 3.000 . 4.500 2.248 2.248 2.248 . 0 0 "[ ]" 3
25 1 23 ARG H 1 23 ARG HA 2.500 . 3.000 2.823 2.823 2.823 . 0 0 "[ ]" 3
26 1 23 ARG H 1 23 ARG QB 3.000 . 4.500 2.226 2.226 2.226 . 0 0 "[ ]" 3
27 1 24 GLU H 1 24 GLU HA 3.000 . 3.500 2.865 2.865 2.865 . 0 0 "[ ]" 3
28 1 24 GLU H 1 24 GLU QB 3.000 . 4.500 2.201 2.201 2.201 . 0 0 "[ ]" 3
29 1 24 GLU H 1 24 GLU QG 3.500 . 5.000 2.794 2.794 2.794 . 0 0 "[ ]" 3
30 1 25 GLN H 1 25 GLN HA 2.500 . 3.000 2.833 2.833 2.833 . 0 0 "[ ]" 3
31 1 25 GLN H 1 25 GLN QB 3.000 . 4.500 2.242 2.242 2.242 . 0 0 "[ ]" 3
32 1 25 GLN H 1 25 GLN QG 4.000 . 5.500 2.650 2.650 2.650 . 0 0 "[ ]" 3
33 1 26 LEU H 1 26 LEU HB3 3.500 . 4.000 3.591 3.591 3.591 . 0 0 "[ ]" 3
34 1 26 LEU H 1 26 LEU HB2 2.500 . 3.000 2.405 2.405 2.405 . 0 0 "[ ]" 3
35 1 26 LEU H 1 26 LEU HG 3.000 2.300 4.500 2.331 2.331 2.331 . 0 0 "[ ]" 3
36 1 28 HIS H 1 28 HIS QB 2.500 . 4.000 2.233 2.233 2.233 . 0 0 "[ ]" 3
37 1 28 HIS HB3 1 28 HIS HD2 3.500 . 4.000 3.593 3.593 3.593 . 0 0 "[ ]" 3
38 1 28 HIS HB2 1 28 HIS HD2 2.500 . 3.000 2.775 2.775 2.775 . 0 0 "[ ]" 3
39 1 30 LEU H 1 30 LEU HA 2.500 . 3.000 2.874 2.874 2.874 . 0 0 "[ ]" 3
40 1 30 LEU H 1 30 LEU HB2 2.500 . 3.000 2.241 2.241 2.241 . 0 0 "[ ]" 3
41 1 30 LEU H 1 30 LEU HB3 3.500 . 4.000 2.960 2.960 2.960 . 0 0 "[ ]" 3
42 1 31 GLU H 1 31 GLU HA 3.000 . 3.500 2.869 2.869 2.869 . 0 0 "[ ]" 3
43 1 32 GLN H 1 32 GLN HA 3.000 . 3.500 2.821 2.821 2.821 . 0 0 "[ ]" 3
44 1 32 GLN H 1 32 GLN QB 3.000 . 4.500 2.258 2.258 2.258 . 0 0 "[ ]" 3
45 1 33 LEU H 1 33 LEU HA 3.000 . 3.500 2.953 2.953 2.953 . 0 0 "[ ]" 3
46 2 9 ASN H 2 9 ASN HB3 3.500 3.000 4.000 3.541 3.541 3.541 . 0 0 "[ ]" 3
47 2 9 ASN H 2 9 ASN HB2 2.500 . 3.000 2.253 2.253 2.253 . 0 0 "[ ]" 3
48 2 9 ASN HA 2 9 ASN HB2 2.800 . 3.300 2.995 2.995 2.995 . 0 0 "[ ]" 3
49 2 9 ASN HB3 2 9 ASN HD21 3.000 . 3.500 2.990 2.990 2.990 . 0 0 "[ ]" 3
50 2 10 ASP H 2 10 ASP HA 3.000 . 3.500 2.825 2.825 2.825 . 0 0 "[ ]" 3
51 2 11 THR H 2 11 THR HB 3.500 . 4.000 3.514 3.514 3.514 . 0 0 "[ ]" 3
52 2 11 THR H 2 11 THR MG 3.500 2.300 4.500 2.797 2.797 2.797 . 0 0 "[ ]" 3
53 2 11 THR HA 2 11 THR MG 3.500 2.300 4.500 2.006 2.006 2.006 0.294 1 0 "[ ]" 3
54 2 12 HIS H 2 12 HIS HB3 3.500 3.000 4.000 3.558 3.558 3.558 . 0 0 "[ ]" 3
55 2 12 HIS H 2 12 HIS HB2 2.500 . 3.000 2.293 2.293 2.293 . 0 0 "[ ]" 3
56 2 12 HIS HA 2 12 HIS HB3 3.000 . 3.500 2.600 2.600 2.600 . 0 0 "[ ]" 3
57 2 12 HIS HB3 2 12 HIS HD2 4.000 . 4.500 3.712 3.712 3.712 . 0 0 "[ ]" 3
58 2 12 HIS HB2 2 12 HIS HD2 2.500 . 3.000 2.751 2.751 2.751 . 0 0 "[ ]" 3
59 2 12 HIS QB 2 12 HIS HD2 3.000 . 4.000 2.681 2.681 2.681 . 0 0 "[ ]" 3
60 2 13 GLN H 2 13 GLN HA 3.000 . 3.500 2.821 2.821 2.821 . 0 0 "[ ]" 3
61 2 14 GLN H 2 14 GLN HA 3.000 . 3.500 2.824 2.824 2.824 . 0 0 "[ ]" 3
62 2 15 ASP H 2 15 ASP HA 3.000 . 3.500 2.820 2.820 2.820 . 0 0 "[ ]" 3
63 2 15 ASP H 2 15 ASP HB3 3.000 . 3.500 2.954 2.954 2.954 . 0 0 "[ ]" 3
64 2 15 ASP H 2 15 ASP HB2 3.000 . 3.500 2.216 2.216 2.216 . 0 0 "[ ]" 3
65 2 17 ASP H 2 17 ASP HB3 3.000 . 3.500 3.519 3.519 3.519 0.019 1 0 "[ ]" 3
66 2 17 ASP H 2 17 ASP HB2 4.000 . 4.500 2.218 2.218 2.218 . 0 0 "[ ]" 3
67 2 17 ASP HA 2 17 ASP HB3 3.000 . 3.500 2.723 2.723 2.723 . 0 0 "[ ]" 3
68 2 17 ASP HA 2 17 ASP HB2 3.000 . 3.500 2.958 2.958 2.958 . 0 0 "[ ]" 3
69 2 18 ASP H 2 18 ASP HA 3.000 . 3.500 2.874 2.874 2.874 . 0 0 "[ ]" 3
70 2 18 ASP H 2 18 ASP HB2 3.000 . 3.500 2.539 2.539 2.539 . 0 0 "[ ]" 3
71 2 19 LEU H 2 19 LEU HB3 3.500 . 4.000 3.582 3.582 3.582 . 0 0 "[ ]" 3
72 2 19 LEU H 2 19 LEU HB2 2.500 . 3.000 2.365 2.365 2.365 . 0 0 "[ ]" 3
73 2 19 LEU HA 2 19 LEU HB3 3.000 . 3.500 2.548 2.548 2.548 . 0 0 "[ ]" 3
74 2 19 LEU H 2 19 LEU HG 3.000 . 3.500 2.476 2.476 2.476 . 0 0 "[ ]" 3
75 2 19 LEU HA 2 19 LEU QD 3.000 . 4.000 2.230 2.230 2.230 . 0 0 "[ ]" 3
76 2 20 LYS H 2 20 LYS HA 3.000 . 3.500 2.821 2.821 2.821 . 0 0 "[ ]" 3
77 2 20 LYS H 2 20 LYS QB 3.000 . 4.500 2.198 2.198 2.198 . 0 0 "[ ]" 3
78 2 20 LYS QB 2 20 LYS QE 3.500 . 5.000 3.545 3.545 3.545 . 0 0 "[ ]" 3
79 2 21 ARG H 2 21 ARG HB3 3.000 . 3.500 2.885 2.885 2.885 . 0 0 "[ ]" 3
80 2 21 ARG H 2 21 ARG HB2 3.500 2.300 4.000 2.287 2.287 2.287 0.013 1 0 "[ ]" 3
81 2 21 ARG HA 2 21 ARG HB2 3.000 . 3.500 2.649 2.649 2.649 . 0 0 "[ ]" 3
82 2 22 GLN H 2 22 GLN HA 3.000 . 3.500 2.865 2.865 2.865 . 0 0 "[ ]" 3
83 2 22 GLN H 2 22 GLN QB 3.000 . 4.000 2.184 2.184 2.184 . 0 0 "[ ]" 3
84 2 22 GLN H 2 22 GLN QG 3.500 2.300 4.500 2.839 2.839 2.839 . 0 0 "[ ]" 3
85 2 23 ASN H 2 23 ASN HA 3.000 . 3.500 2.834 2.834 2.834 . 0 0 "[ ]" 3
86 2 23 ASN H 2 23 ASN HB3 3.500 . 4.000 3.602 3.602 3.602 . 0 0 "[ ]" 3
87 2 23 ASN H 2 23 ASN HB2 2.500 . 3.000 2.541 2.541 2.541 . 0 0 "[ ]" 3
88 2 23 ASN HA 2 23 ASN HB3 3.000 . 3.500 2.455 2.455 2.455 . 0 0 "[ ]" 3
89 2 23 ASN HB3 2 23 ASN HD22 4.000 . 4.500 3.578 3.578 3.578 . 0 0 "[ ]" 3
90 2 23 ASN HB3 2 23 ASN HD21 3.000 . 3.500 2.430 2.430 2.430 . 0 0 "[ ]" 3
91 2 23 ASN HB2 2 23 ASN HD21 3.000 . 3.500 2.904 2.904 2.904 . 0 0 "[ ]" 3
92 2 23 ASN HA 2 23 ASN HD22 4.000 . 4.500 4.500 4.500 4.500 . 0 0 "[ ]" 3
93 2 23 ASN H 2 23 ASN HD21 4.000 . 4.500 4.512 4.512 4.512 0.012 1 0 "[ ]" 3
94 2 24 ALA H 2 24 ALA HA 3.000 . 3.500 2.821 2.821 2.821 . 0 0 "[ ]" 3
95 2 24 ALA H 2 24 ALA MB 3.000 2.300 4.000 2.197 2.197 2.197 0.103 1 0 "[ ]" 3
96 2 25 LEU H 2 25 LEU HA 3.000 . 3.500 2.824 2.824 2.824 . 0 0 "[ ]" 3
97 2 26 LEU H 2 26 LEU HB3 3.500 3.000 4.000 3.560 3.560 3.560 . 0 0 "[ ]" 3
98 2 26 LEU H 2 26 LEU HB2 2.500 . 3.000 2.293 2.293 2.293 . 0 0 "[ ]" 3
99 2 26 LEU HA 2 26 LEU HB3 3.000 . 3.500 2.594 2.594 2.594 . 0 0 "[ ]" 3
100 2 26 LEU H 2 26 LEU HG 3.000 . 3.500 2.632 2.632 2.632 . 0 0 "[ ]" 3
101 2 26 LEU H 2 26 LEU HA 3.000 . 3.500 2.844 2.844 2.844 . 0 0 "[ ]" 3
102 2 27 GLU H 2 27 GLU HA 3.000 . 3.500 2.804 2.804 2.804 . 0 0 "[ ]" 3
103 2 27 GLU H 2 27 GLU HB3 3.000 . 3.500 2.625 2.625 2.625 . 0 0 "[ ]" 3
104 2 27 GLU H 2 27 GLU HB2 3.000 . 3.500 2.465 2.465 2.465 . 0 0 "[ ]" 3
105 2 28 GLN H 2 28 GLN HA 3.000 . 3.500 2.795 2.795 2.795 . 0 0 "[ ]" 3
106 2 28 GLN H 2 28 GLN QB 3.000 . 4.000 2.166 2.166 2.166 . 0 0 "[ ]" 3
107 2 29 GLN H 2 29 GLN HA 3.000 . 3.500 2.925 2.925 2.925 . 0 0 "[ ]" 3
108 2 30 VAL H 2 30 VAL HA 3.000 . 3.500 2.863 2.863 2.863 . 0 0 "[ ]" 3
109 2 30 VAL H 2 30 VAL HB 2.500 . 3.000 2.538 2.538 2.538 . 0 0 "[ ]" 3
110 2 30 VAL H 2 30 VAL MG2 3.000 . 4.000 2.152 2.152 2.152 . 0 0 "[ ]" 3
111 2 30 VAL H 2 30 VAL MG1 4.500 2.800 5.500 3.763 3.763 3.763 . 0 0 "[ ]" 3
112 2 30 VAL HA 2 30 VAL MG2 2.800 . 3.800 2.424 2.424 2.424 . 0 0 "[ ]" 3
113 2 30 VAL HA 2 30 VAL MG1 2.800 . 3.800 2.256 2.256 2.256 . 0 0 "[ ]" 3
114 2 32 ALA H 2 32 ALA HA 2.800 . 3.300 2.866 2.866 2.866 . 0 0 "[ ]" 3
115 2 32 ALA H 2 32 ALA MB 3.000 . 4.000 2.246 2.246 2.246 . 0 0 "[ ]" 3
116 2 33 LEU H 2 33 LEU HA 3.000 . 4.000 2.949 2.949 2.949 . 0 0 "[ ]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 66
_Distance_constraint_stats_list.Viol_count 2
_Distance_constraint_stats_list.Viol_total 1.075
_Distance_constraint_stats_list.Viol_max 0.894
_Distance_constraint_stats_list.Viol_rms 0.1124
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0163
_Distance_constraint_stats_list.Viol_average_violations_only 0.5373
_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 5 VAL 0.000 0.000 . 0 "[ ]"
1 8 GLU 0.000 0.000 . 0 "[ ]"
1 9 GLU 0.000 0.000 . 0 "[ ]"
1 12 LEU 0.000 0.000 . 0 "[ ]"
1 13 ILE 0.000 0.000 . 0 "[ ]"
1 16 GLU 0.000 0.000 . 0 "[ ]"
1 19 LEU 0.000 0.000 . 0 "[ ]"
1 20 ARG 0.000 0.000 . 0 "[ ]"
1 22 ARG 0.000 0.000 . 0 "[ ]"
1 23 ARG 0.894 0.894 1 1 [+]
1 26 LEU 0.180 0.180 1 0 "[ ]"
1 30 LEU 0.000 0.000 . 0 "[ ]"
2 9 ASN 0.000 0.000 . 0 "[ ]"
2 12 HIS 0.000 0.000 . 0 "[ ]"
2 13 GLN 0.000 0.000 . 0 "[ ]"
2 16 ILE 0.000 0.000 . 0 "[ ]"
2 19 LEU 0.894 0.894 1 1 [+]
2 20 LYS 0.000 0.000 . 0 "[ ]"
2 23 ASN 0.000 0.000 . 0 "[ ]"
2 27 GLU 0.180 0.180 1 0 "[ ]"
2 30 VAL 0.000 0.000 . 0 "[ ]"
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 LEU QB 2 9 ASN HA 4.500 . 5.000 4.140 4.140 4.140 . 0 0 "[ ]" 4
2 1 12 LEU MD1 2 9 ASN HA 3.500 . 5.000 2.339 2.339 2.339 . 0 0 "[ ]" 4
3 1 12 LEU MD1 2 9 ASN HB3 3.500 . 4.000 3.362 3.362 3.362 . 0 0 "[ ]" 4
4 1 9 GLU HA 2 9 ASN HD22 3.500 . 5.000 4.887 4.887 4.887 . 0 0 "[ ]" 4
5 1 5 VAL QG 2 9 ASN HD21 2.800 . 5.200 3.433 3.433 3.433 . 0 0 "[ ]" 4
6 1 12 LEU MD1 2 9 ASN HD21 4.500 . 5.500 4.518 4.518 4.518 . 0 0 "[ ]" 4
7 1 5 VAL QG 2 9 ASN HD22 2.800 . 5.200 2.591 2.591 2.591 . 0 0 "[ ]" 4
8 1 8 GLU QB 2 9 ASN HD21 4.500 . 5.500 4.650 4.650 4.650 . 0 0 "[ ]" 4
9 1 8 GLU QG 2 9 ASN HD22 4.500 . 5.500 5.278 5.278 5.278 . 0 0 "[ ]" 4
10 1 9 GLU QG 2 9 ASN HD22 4.500 . 5.500 4.832 4.832 4.832 . 0 0 "[ ]" 4
11 1 12 LEU MD2 2 13 GLN H 3.500 2.300 4.300 3.616 3.616 3.616 . 0 0 "[ ]" 4
12 1 13 ILE MG 2 12 HIS HE1 3.500 . 4.500 3.245 3.245 3.245 . 0 0 "[ ]" 4
13 1 13 ILE MD 2 12 HIS HE1 3.500 . 4.500 3.774 3.774 3.774 . 0 0 "[ ]" 4
14 1 13 ILE HA 2 12 HIS HE1 4.000 . 4.500 3.164 3.164 3.164 . 0 0 "[ ]" 4
15 1 13 ILE QG 2 12 HIS HE1 3.500 . 4.000 2.144 2.144 2.144 . 0 0 "[ ]" 4
16 1 12 LEU HB3 2 12 HIS HB3 4.000 . 4.500 1.997 1.997 1.997 . 0 0 "[ ]" 4
17 1 12 LEU HB2 2 12 HIS HB3 4.000 . 4.500 3.546 3.546 3.546 . 0 0 "[ ]" 4
18 1 12 LEU HB3 2 12 HIS HB2 4.000 . 4.500 3.190 3.190 3.190 . 0 0 "[ ]" 4
19 1 12 LEU HB2 2 12 HIS HB2 4.000 . 4.500 4.169 4.169 4.169 . 0 0 "[ ]" 4
20 1 12 LEU MD1 2 12 HIS HB3 3.500 . 4.500 2.579 2.579 2.579 . 0 0 "[ ]" 4
21 1 12 LEU MD2 2 12 HIS HB3 4.500 . 5.500 1.967 1.967 1.967 . 0 0 "[ ]" 4
22 1 12 LEU MD1 2 12 HIS HB2 3.500 . 4.500 2.198 2.198 2.198 . 0 0 "[ ]" 4
23 1 12 LEU MD1 2 12 HIS HD2 3.500 . 4.500 3.083 3.083 3.083 . 0 0 "[ ]" 4
24 1 12 LEU HB3 2 12 HIS HD2 4.000 . 4.500 3.903 3.903 3.903 . 0 0 "[ ]" 4
25 1 12 LEU HB2 2 12 HIS HD2 3.500 . 4.000 3.923 3.923 3.923 . 0 0 "[ ]" 4
26 1 9 GLU HG3 2 12 HIS HD2 3.500 . 4.500 2.881 2.881 2.881 . 0 0 "[ ]" 4
27 1 9 GLU HG2 2 12 HIS HD2 3.500 . 4.500 3.747 3.747 3.747 . 0 0 "[ ]" 4
28 1 9 GLU QB 2 12 HIS HD2 4.300 3.100 4.800 4.742 4.742 4.742 . 0 0 "[ ]" 4
29 1 9 GLU HA 2 12 HIS HD2 4.000 . 4.500 3.915 3.915 3.915 . 0 0 "[ ]" 4
30 1 12 LEU MD1 2 13 GLN H 3.500 2.300 4.300 3.800 3.800 3.800 . 0 0 "[ ]" 4
31 1 19 LEU MD1 2 16 ILE HA 3.500 . 4.500 3.023 3.023 3.023 . 0 0 "[ ]" 4
32 1 16 GLU HA 2 16 ILE HA 4.500 . 5.000 3.454 3.454 3.454 . 0 0 "[ ]" 4
33 1 20 ARG QD 2 19 LEU QD 4.500 . 5.500 2.972 2.972 2.972 . 0 0 "[ ]" 4
34 1 20 ARG H 2 19 LEU QD 4.500 . 5.500 3.138 3.138 3.138 . 0 0 "[ ]" 4
35 1 19 LEU MD2 2 20 LYS H 4.000 . 5.000 3.166 3.166 3.166 . 0 0 "[ ]" 4
36 1 19 LEU MD1 2 20 LYS H 4.000 . 5.000 2.949 2.949 2.949 . 0 0 "[ ]" 4
37 1 19 LEU MD2 2 20 LYS HA 4.000 . 5.000 2.260 2.260 2.260 . 0 0 "[ ]" 4
38 1 19 LEU MD2 2 20 LYS QE 4.500 . 5.500 2.698 2.698 2.698 . 0 0 "[ ]" 4
39 1 19 LEU MD1 2 20 LYS QE 4.500 . 5.500 2.279 2.279 2.279 . 0 0 "[ ]" 4
40 1 26 LEU MD1 2 23 ASN HA 3.500 . 4.500 2.598 2.598 2.598 . 0 0 "[ ]" 4
41 1 26 LEU MD1 2 23 ASN HB3 3.500 . 4.500 2.233 2.233 2.233 . 0 0 "[ ]" 4
42 1 23 ARG HA 2 23 ASN HD22 4.000 . 4.500 3.144 3.144 3.144 . 0 0 "[ ]" 4
43 1 19 LEU HA 2 23 ASN HD22 4.000 . 4.500 3.642 3.642 3.642 . 0 0 "[ ]" 4
44 1 23 ARG HB3 2 23 ASN HD22 4.000 . 4.500 4.033 4.033 4.033 . 0 0 "[ ]" 4
45 1 23 ARG HB2 2 23 ASN HD22 4.000 . 4.500 2.363 2.363 2.363 . 0 0 "[ ]" 4
46 1 22 ARG QB 2 23 ASN HD22 3.500 . 4.000 2.760 2.760 2.760 . 0 0 "[ ]" 4
47 1 22 ARG QB 2 23 ASN HD21 3.500 . 4.000 2.214 2.214 2.214 . 0 0 "[ ]" 4
48 1 23 ARG H 2 23 ASN HD21 3.500 . 4.000 3.731 3.731 3.731 . 0 0 "[ ]" 4
49 1 23 ARG H 2 23 ASN HD22 3.500 . 4.000 2.790 2.790 2.790 . 0 0 "[ ]" 4
50 1 19 LEU MD2 2 23 ASN HD22 3.500 . 4.500 2.739 2.739 2.739 . 0 0 "[ ]" 4
51 1 19 LEU MD2 2 23 ASN HD21 2.800 . 3.800 2.317 2.317 2.317 . 0 0 "[ ]" 4
52 1 23 ARG HA 2 23 ASN HD21 4.000 . 4.500 3.848 3.848 3.848 . 0 0 "[ ]" 4
53 1 19 LEU HA 2 23 ASN HD21 4.000 . 4.500 3.641 3.641 3.641 . 0 0 "[ ]" 4
54 1 19 LEU HB3 2 23 ASN HD22 3.500 . 4.000 3.260 3.260 3.260 . 0 0 "[ ]" 4
55 1 19 LEU HB3 2 23 ASN HD21 3.500 . 4.000 3.983 3.983 3.983 . 0 0 "[ ]" 4
56 1 23 ARG HA 2 23 ASN HA 4.500 . 5.000 4.133 4.133 4.133 . 0 0 "[ ]" 4
57 1 26 LEU MD1 2 23 ASN HB2 3.500 . 4.500 3.623 3.623 3.623 . 0 0 "[ ]" 4
58 1 22 ARG QG 2 23 ASN HD21 4.000 . 5.000 3.661 3.661 3.661 . 0 0 "[ ]" 4
59 1 23 ARG QD 2 19 LEU QD 4.000 2.800 4.500 1.906 1.906 1.906 0.894 1 1 [+] 4
60 1 23 ARG QD 2 19 LEU HA 4.200 3.000 4.700 3.059 3.059 3.059 . 0 0 "[ ]" 4
61 1 23 ARG HE 2 19 LEU HA 4.500 3.300 5.000 4.207 4.207 4.207 . 0 0 "[ ]" 4
62 1 26 LEU MD2 2 27 GLU H 4.500 3.300 5.300 3.409 3.409 3.409 . 0 0 "[ ]" 4
63 1 26 LEU MD1 2 27 GLU H 4.500 3.300 5.300 3.120 3.120 3.120 0.180 1 0 "[ ]" 4
64 1 26 LEU MD2 2 27 GLU HA 3.500 2.300 4.300 2.472 2.472 2.472 . 0 0 "[ ]" 4
65 1 26 LEU MD1 2 27 GLU HA 4.500 3.300 5.300 3.918 3.918 3.918 . 0 0 "[ ]" 4
66 1 30 LEU H 2 30 VAL MG2 4.500 2.300 5.300 3.913 3.913 3.913 . 0 0 "[ ]" 4
stop_
save_
save_distance_constraint_statistics_5
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 5
_Distance_constraint_stats_list.Constraint_count 48
_Distance_constraint_stats_list.Viol_count 4
_Distance_constraint_stats_list.Viol_total 0.014
_Distance_constraint_stats_list.Viol_max 0.008
_Distance_constraint_stats_list.Viol_rms 0.0013
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0003
_Distance_constraint_stats_list.Viol_average_violations_only 0.0035
_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 4 GLY 0.000 0.000 . 0 "[ ]"
1 5 VAL 0.000 0.000 . 0 "[ ]"
1 6 GLN 0.000 0.000 . 0 "[ ]"
1 7 ALA 0.000 0.000 . 0 "[ ]"
1 8 GLU 0.000 0.000 . 0 "[ ]"
1 9 GLU 0.000 0.000 . 0 "[ ]"
1 10 GLN 0.000 0.000 . 0 "[ ]"
1 11 LYS 0.000 0.000 . 0 "[ ]"
1 12 LEU 0.000 0.000 . 0 "[ ]"
1 13 ILE 0.000 0.000 . 0 "[ ]"
1 14 SER 0.000 0.000 . 0 "[ ]"
1 15 GLU 0.004 0.004 1 0 "[ ]"
1 16 GLU 0.000 0.000 . 0 "[ ]"
1 17 ASP 0.000 0.000 . 0 "[ ]"
1 18 LEU 0.001 0.001 1 0 "[ ]"
1 19 LEU 0.004 0.004 1 0 "[ ]"
1 20 ARG 0.000 0.000 . 0 "[ ]"
1 21 LYS 0.008 0.008 1 0 "[ ]"
1 22 ARG 0.001 0.001 1 0 "[ ]"
1 23 ARG 0.000 0.000 . 0 "[ ]"
1 24 GLU 0.000 0.000 . 0 "[ ]"
1 25 GLN 0.008 0.008 1 0 "[ ]"
1 26 LEU 0.000 0.000 . 0 "[ ]"
1 27 LYS 0.000 0.000 . 0 "[ ]"
1 28 HIS 0.000 0.000 . 0 "[ ]"
1 29 LYS 0.000 0.000 . 0 "[ ]"
1 30 LEU 0.000 0.000 . 0 "[ ]"
1 31 GLU 0.000 0.000 . 0 "[ ]"
2 4 GLY 0.001 0.001 1 0 "[ ]"
2 5 MET 0.000 0.000 . 0 "[ ]"
2 6 ARG 0.000 0.000 . 0 "[ ]"
2 7 ARG 0.000 0.000 . 0 "[ ]"
2 8 LYS 0.001 0.001 1 0 "[ ]"
2 9 ASN 0.000 0.000 . 0 "[ ]"
2 10 ASP 0.000 0.000 . 0 "[ ]"
2 11 THR 0.000 0.000 . 0 "[ ]"
2 12 HIS 0.000 0.000 . 0 "[ ]"
2 13 GLN 0.000 0.000 . 0 "[ ]"
2 14 GLN 0.000 0.000 . 0 "[ ]"
2 15 ASP 0.000 0.000 . 0 "[ ]"
2 16 ILE 0.000 0.000 . 0 "[ ]"
2 17 ASP 0.000 0.000 . 0 "[ ]"
2 18 ASP 0.000 0.000 . 0 "[ ]"
2 19 LEU 0.000 0.000 . 0 "[ ]"
2 20 LYS 0.000 0.000 . 0 "[ ]"
2 21 ARG 0.000 0.000 . 0 "[ ]"
2 22 GLN 0.000 0.000 . 0 "[ ]"
2 23 ASN 0.000 0.000 . 0 "[ ]"
2 24 ALA 0.000 0.000 . 0 "[ ]"
2 25 LEU 0.000 0.000 . 0 "[ ]"
2 26 LEU 0.000 0.000 . 0 "[ ]"
2 27 GLU 0.000 0.000 . 0 "[ ]"
2 28 GLN 0.000 0.000 . 0 "[ ]"
2 29 GLN 0.000 0.000 . 0 "[ ]"
2 30 VAL 0.000 0.000 . 0 "[ ]"
2 31 ARG 0.000 0.000 . 0 "[ ]"
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 GLY O 1 8 GLU N 2.800 2.400 3.300 3.037 3.037 3.037 . 0 0 "[ ]" 5
2 1 5 VAL O 1 9 GLU N 2.800 2.400 3.300 2.685 2.685 2.685 . 0 0 "[ ]" 5
3 1 6 GLN O 1 10 GLN N 2.800 2.400 3.300 2.623 2.623 2.623 . 0 0 "[ ]" 5
4 1 7 ALA O 1 11 LYS N 2.800 2.400 3.300 3.046 3.046 3.046 . 0 0 "[ ]" 5
5 1 8 GLU O 1 12 LEU N 2.800 2.400 3.300 2.904 2.904 2.904 . 0 0 "[ ]" 5
6 1 9 GLU O 1 13 ILE N 2.800 2.400 3.300 2.972 2.972 2.972 . 0 0 "[ ]" 5
7 1 10 GLN O 1 14 SER N 2.800 2.400 3.300 3.239 3.239 3.239 . 0 0 "[ ]" 5
8 1 11 LYS O 1 15 GLU N 2.800 2.400 3.300 2.739 2.739 2.739 . 0 0 "[ ]" 5
9 1 12 LEU O 1 16 GLU N 2.800 2.400 3.300 2.764 2.764 2.764 . 0 0 "[ ]" 5
10 1 13 ILE O 1 17 ASP N 2.800 2.400 3.300 2.717 2.717 2.717 . 0 0 "[ ]" 5
11 1 14 SER O 1 18 LEU N 2.800 2.400 3.300 3.027 3.027 3.027 . 0 0 "[ ]" 5
12 1 15 GLU O 1 19 LEU N 2.800 2.400 3.300 3.304 3.304 3.304 0.004 1 0 "[ ]" 5
13 1 16 GLU O 1 20 ARG N 2.800 2.400 3.300 3.019 3.019 3.019 . 0 0 "[ ]" 5
14 1 17 ASP O 1 21 LYS N 2.800 2.400 3.300 3.021 3.021 3.021 . 0 0 "[ ]" 5
15 1 18 LEU O 1 22 ARG N 2.800 2.400 3.300 3.301 3.301 3.301 0.001 1 0 "[ ]" 5
16 1 19 LEU O 1 23 ARG N 2.800 2.400 3.300 2.872 2.872 2.872 . 0 0 "[ ]" 5
17 1 20 ARG O 1 24 GLU N 2.800 2.400 3.300 3.192 3.192 3.192 . 0 0 "[ ]" 5
18 1 21 LYS O 1 25 GLN N 2.800 2.400 3.300 3.308 3.308 3.308 0.008 1 0 "[ ]" 5
19 1 22 ARG O 1 26 LEU N 2.800 2.400 3.300 2.827 2.827 2.827 . 0 0 "[ ]" 5
20 1 23 ARG O 1 27 LYS N 2.800 2.400 3.300 2.975 2.975 2.975 . 0 0 "[ ]" 5
21 1 24 GLU O 1 28 HIS N 2.800 2.400 3.300 2.663 2.663 2.663 . 0 0 "[ ]" 5
22 1 25 GLN O 1 29 LYS N 2.800 2.400 3.300 3.073 3.073 3.073 . 0 0 "[ ]" 5
23 1 26 LEU O 1 30 LEU N 2.800 2.400 3.300 3.265 3.265 3.265 . 0 0 "[ ]" 5
24 1 27 LYS O 1 31 GLU N 2.800 2.400 3.300 2.630 2.630 2.630 . 0 0 "[ ]" 5
25 2 4 GLY O 2 8 LYS N 2.800 2.400 3.300 3.301 3.301 3.301 0.001 1 0 "[ ]" 5
26 2 5 MET O 2 9 ASN N 2.800 2.400 3.300 3.096 3.096 3.096 . 0 0 "[ ]" 5
27 2 6 ARG O 2 10 ASP N 2.800 2.400 3.300 2.707 2.707 2.707 . 0 0 "[ ]" 5
28 2 7 ARG O 2 11 THR N 2.800 2.400 3.300 3.019 3.019 3.019 . 0 0 "[ ]" 5
29 2 8 LYS O 2 12 HIS N 2.800 2.400 3.300 2.854 2.854 2.854 . 0 0 "[ ]" 5
30 2 9 ASN O 2 13 GLN N 2.800 2.400 3.300 2.968 2.968 2.968 . 0 0 "[ ]" 5
31 2 10 ASP O 2 14 GLN N 2.800 2.400 3.300 2.949 2.949 2.949 . 0 0 "[ ]" 5
32 2 11 THR O 2 15 ASP N 2.800 2.400 3.300 2.834 2.834 2.834 . 0 0 "[ ]" 5
33 2 12 HIS O 2 16 ILE N 2.800 2.400 3.300 2.749 2.749 2.749 . 0 0 "[ ]" 5
34 2 13 GLN O 2 17 ASP N 2.800 2.400 3.300 2.806 2.806 2.806 . 0 0 "[ ]" 5
35 2 14 GLN O 2 18 ASP N 2.800 2.400 3.300 2.938 2.938 2.938 . 0 0 "[ ]" 5
36 2 15 ASP O 2 19 LEU N 2.800 2.400 3.300 2.931 2.931 2.931 . 0 0 "[ ]" 5
37 2 16 ILE O 2 20 LYS N 2.800 2.400 3.300 3.027 3.027 3.027 . 0 0 "[ ]" 5
38 2 17 ASP O 2 21 ARG N 2.800 2.400 3.300 3.188 3.188 3.188 . 0 0 "[ ]" 5
39 2 18 ASP O 2 22 GLN N 2.800 2.400 3.300 3.036 3.036 3.036 . 0 0 "[ ]" 5
40 2 19 LEU O 2 23 ASN N 2.800 2.400 3.300 2.761 2.761 2.761 . 0 0 "[ ]" 5
41 2 20 LYS O 2 24 ALA N 2.800 2.400 3.300 2.820 2.820 2.820 . 0 0 "[ ]" 5
42 2 21 ARG O 2 25 LEU N 2.800 2.400 3.300 3.293 3.293 3.293 . 0 0 "[ ]" 5
43 2 22 GLN O 2 26 LEU N 2.800 2.400 3.300 2.929 2.929 2.929 . 0 0 "[ ]" 5
44 2 23 ASN O 2 27 GLU N 2.800 2.400 3.300 2.723 2.723 2.723 . 0 0 "[ ]" 5
45 2 24 ALA O 2 28 GLN N 2.800 2.400 3.300 2.835 2.835 2.835 . 0 0 "[ ]" 5
46 2 25 LEU O 2 29 GLN N 2.800 2.400 3.300 3.157 3.157 3.157 . 0 0 "[ ]" 5
47 2 26 LEU O 2 30 VAL N 2.800 2.400 3.300 2.649 2.649 2.649 . 0 0 "[ ]" 5
48 2 27 GLU O 2 31 ARG N 2.800 2.400 3.300 2.591 2.591 2.591 . 0 0 "[ ]" 5
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