NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
468972 |
1abz   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1abz
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 81
_Distance_constraint_stats_list.Viol_count 511
_Distance_constraint_stats_list.Viol_total 645.485
_Distance_constraint_stats_list.Viol_max 0.463
_Distance_constraint_stats_list.Viol_rms 0.0362
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0151
_Distance_constraint_stats_list.Viol_average_violations_only 0.0549
_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 1.084 0.162 7 0 "[ . 1 . 2 ]"
1 3 TRP 2.099 0.129 18 0 "[ . 1 . 2 ]"
1 4 LEU 0.352 0.053 8 0 "[ . 1 . 2 ]"
1 5 LYS 0.362 0.053 8 0 "[ . 1 . 2 ]"
1 6 ALA 0.292 0.040 18 0 "[ . 1 . 2 ]"
1 7 ARG 2.041 0.137 6 0 "[ . 1 . 2 ]"
1 8 VAL 3.138 0.139 14 0 "[ . 1 . 2 ]"
1 9 GLU 0.155 0.057 15 0 "[ . 1 . 2 ]"
1 10 GLN 1.068 0.091 4 0 "[ . 1 . 2 ]"
1 11 GLU 1.123 0.115 20 0 "[ . 1 . 2 ]"
1 12 LEU 2.904 0.463 15 0 "[ . 1 . 2 ]"
1 13 GLN 0.082 0.029 14 0 "[ . 1 . 2 ]"
1 14 ALA 0.041 0.015 17 0 "[ . 1 . 2 ]"
1 15 LEU 0.132 0.048 13 0 "[ . 1 . 2 ]"
1 16 GLU 0.020 0.020 2 0 "[ . 1 . 2 ]"
1 17 ALA 0.180 0.042 2 0 "[ . 1 . 2 ]"
1 18 ARG 0.074 0.044 2 0 "[ . 1 . 2 ]"
1 19 GLY 0.074 0.044 2 0 "[ . 1 . 2 ]"
1 20 THR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 21 ASP 0.206 0.058 6 0 "[ . 1 . 2 ]"
1 22 SER 2.328 0.169 15 0 "[ . 1 . 2 ]"
1 23 ASN 1.773 0.116 15 0 "[ . 1 . 2 ]"
1 24 ALA 3.664 0.116 15 0 "[ . 1 . 2 ]"
1 25 GLU 2.170 0.127 5 0 "[ . 1 . 2 ]"
1 26 LEU 0.007 0.006 7 0 "[ . 1 . 2 ]"
1 27 ARG 0.151 0.048 21 0 "[ . 1 . 2 ]"
1 28 ALA 1.301 0.096 3 0 "[ . 1 . 2 ]"
1 29 MET 0.016 0.005 8 0 "[ . 1 . 2 ]"
1 30 GLU 0.003 0.003 16 0 "[ . 1 . 2 ]"
1 31 ALA 0.978 0.064 13 0 "[ . 1 . 2 ]"
1 32 LYS 1.106 0.120 19 0 "[ . 1 . 2 ]"
1 33 LEU 0.581 0.090 15 0 "[ . 1 . 2 ]"
1 34 LYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 35 ALA 0.185 0.040 6 0 "[ . 1 . 2 ]"
1 36 GLU 0.467 0.048 16 0 "[ . 1 . 2 ]"
1 37 ILE 0.350 0.097 15 0 "[ . 1 . 2 ]"
1 38 GLN 0.420 0.122 1 0 "[ . 1 . 2 ]"
1 39 LYS 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 2 ASP H 1 2 ASP HA 2.400 . 2.800 2.790 2.346 2.962 0.162 7 0 "[ . 1 . 2 ]" 1
2 1 3 TRP H 1 3 TRP HA 2.350 . 2.700 2.791 2.754 2.829 0.129 18 0 "[ . 1 . 2 ]" 1
3 1 3 TRP H 1 4 LEU H 2.550 . 3.100 2.771 2.634 2.872 . 0 0 "[ . 1 . 2 ]" 1
4 1 4 LEU H 1 4 LEU HA 2.500 . 3.000 2.818 2.792 2.842 . 0 0 "[ . 1 . 2 ]" 1
5 1 4 LEU H 1 5 LYS H 2.400 . 2.800 2.793 2.707 2.853 0.053 8 0 "[ . 1 . 2 ]" 1
6 1 5 LYS H 1 5 LYS HA 2.450 . 2.900 2.817 2.750 2.911 0.011 18 0 "[ . 1 . 2 ]" 1
7 1 5 LYS H 1 6 ALA H 2.550 . 3.100 2.748 2.451 2.901 . 0 0 "[ . 1 . 2 ]" 1
8 1 6 ALA H 1 6 ALA HA 2.450 . 2.900 2.909 2.882 2.940 0.040 18 0 "[ . 1 . 2 ]" 1
9 1 6 ALA H 1 6 ALA MB 2.400 . 2.800 2.165 2.048 2.278 . 0 0 "[ . 1 . 2 ]" 1
10 1 6 ALA H 1 7 ARG H 2.550 . 3.100 2.508 2.300 2.727 . 0 0 "[ . 1 . 2 ]" 1
11 1 6 ALA HA 1 6 ALA MB 2.350 . 2.700 2.133 2.110 2.153 . 0 0 "[ . 1 . 2 ]" 1
12 1 7 ARG H 1 7 ARG HA 2.400 . 2.800 2.886 2.801 2.937 0.137 6 0 "[ . 1 . 2 ]" 1
13 1 7 ARG H 1 8 VAL H 2.400 . 2.800 2.604 2.332 2.833 0.033 3 0 "[ . 1 . 2 ]" 1
14 1 8 VAL H 1 8 VAL HA 2.400 . 2.800 2.924 2.869 2.939 0.139 14 0 "[ . 1 . 2 ]" 1
15 1 8 VAL H 1 8 VAL HB 2.350 . 2.700 2.502 2.295 2.766 0.066 3 0 "[ . 1 . 2 ]" 1
16 1 8 VAL H 1 9 GLU H 2.500 . 3.000 2.452 2.294 2.776 . 0 0 "[ . 1 . 2 ]" 1
17 1 9 GLU H 1 9 GLU HA 2.450 . 2.900 2.843 2.774 2.887 . 0 0 "[ . 1 . 2 ]" 1
18 1 9 GLU H 1 10 GLN H 2.450 . 2.900 2.791 2.546 2.957 0.057 15 0 "[ . 1 . 2 ]" 1
19 1 10 GLN H 1 10 GLN HA 2.400 . 2.800 2.839 2.792 2.891 0.091 4 0 "[ . 1 . 2 ]" 1
20 1 10 GLN H 1 11 GLU H 2.500 . 3.000 2.757 2.599 2.917 . 0 0 "[ . 1 . 2 ]" 1
21 1 11 GLU H 1 11 GLU HA 2.400 . 2.800 2.848 2.776 2.915 0.115 20 0 "[ . 1 . 2 ]" 1
22 1 11 GLU H 1 12 LEU H 2.500 . 3.000 2.816 2.550 2.981 . 0 0 "[ . 1 . 2 ]" 1
23 1 12 LEU H 1 12 LEU HA 2.400 . 2.800 2.865 2.818 2.923 0.123 17 0 "[ . 1 . 2 ]" 1
24 1 12 LEU H 1 12 LEU HG 2.350 . 2.700 2.203 1.990 2.550 0.010 19 0 "[ . 1 . 2 ]" 1
25 1 12 LEU HA 1 12 LEU HG 2.450 . 2.900 2.756 2.333 3.363 0.463 15 0 "[ . 1 . 2 ]" 1
26 1 12 LEU H 1 13 GLN H 2.550 . 3.100 2.664 2.460 2.904 . 0 0 "[ . 1 . 2 ]" 1
27 1 13 GLN H 1 13 GLN HA 2.450 . 2.900 2.873 2.811 2.929 0.029 14 0 "[ . 1 . 2 ]" 1
28 1 13 GLN H 1 13 GLN QB 2.950 . 3.900 2.189 2.065 2.418 . 0 0 "[ . 1 . 2 ]" 1
29 1 13 GLN H 1 14 ALA H 2.450 . 2.900 2.664 2.456 2.910 0.010 15 0 "[ . 1 . 2 ]" 1
30 1 14 ALA H 1 14 ALA HA 2.450 . 2.900 2.872 2.828 2.915 0.015 17 0 "[ . 1 . 2 ]" 1
31 1 14 ALA H 1 14 ALA MB 2.350 . 2.700 2.131 2.031 2.245 . 0 0 "[ . 1 . 2 ]" 1
32 1 14 ALA H 1 15 LEU H 2.550 . 3.100 2.645 2.471 2.889 . 0 0 "[ . 1 . 2 ]" 1
33 1 15 LEU H 1 15 LEU HA 2.450 . 2.900 2.888 2.822 2.948 0.048 13 0 "[ . 1 . 2 ]" 1
34 1 15 LEU H 1 16 GLU H 2.500 . 3.000 2.656 2.310 2.992 . 0 0 "[ . 1 . 2 ]" 1
35 1 16 GLU H 1 16 GLU HA 2.500 . 3.000 2.918 2.798 2.994 . 0 0 "[ . 1 . 2 ]" 1
36 1 16 GLU H 1 17 ALA H 2.450 . 2.900 2.455 1.980 2.804 0.020 2 0 "[ . 1 . 2 ]" 1
37 1 17 ALA H 1 17 ALA HA 2.450 . 2.900 2.874 2.789 2.942 0.042 2 0 "[ . 1 . 2 ]" 1
38 1 17 ALA H 1 17 ALA MB 2.400 . 2.800 2.174 2.060 2.269 . 0 0 "[ . 1 . 2 ]" 1
39 1 18 ARG H 1 18 ARG HA 2.550 . 3.100 2.928 2.352 2.994 . 0 0 "[ . 1 . 2 ]" 1
40 1 18 ARG HA 1 19 GLY H 2.500 . 3.000 2.727 2.385 3.044 0.044 2 0 "[ . 1 . 2 ]" 1
41 1 20 THR H 1 20 THR HA 2.550 . 3.100 2.774 2.348 2.992 . 0 0 "[ . 1 . 2 ]" 1
42 1 21 ASP HA 1 22 SER H 2.350 . 2.700 2.641 2.380 2.758 0.058 6 0 "[ . 1 . 2 ]" 1
43 1 22 SER H 1 22 SER HA 2.400 . 2.800 2.892 2.784 2.969 0.169 15 0 "[ . 1 . 2 ]" 1
44 1 23 ASN H 1 23 ASN HA 2.500 . 3.000 2.850 2.339 2.979 . 0 0 "[ . 1 . 2 ]" 1
45 1 23 ASN HA 1 24 ALA H 2.500 . 3.000 3.077 3.023 3.116 0.116 15 0 "[ . 1 . 2 ]" 1
46 1 24 ALA H 1 24 ALA HA 2.450 . 2.900 2.975 2.952 2.981 0.081 11 0 "[ . 1 . 2 ]" 1
47 1 24 ALA H 1 24 ALA MB 2.500 . 3.000 2.441 2.348 2.584 . 0 0 "[ . 1 . 2 ]" 1
48 1 24 ALA H 1 25 GLU H 2.500 . 3.000 2.027 1.951 2.155 0.049 13 0 "[ . 1 . 2 ]" 1
49 1 24 ALA HA 1 24 ALA MB 2.400 . 2.800 2.129 2.107 2.148 . 0 0 "[ . 1 . 2 ]" 1
50 1 25 GLU H 1 25 GLU HA 2.400 . 2.800 2.887 2.822 2.927 0.127 5 0 "[ . 1 . 2 ]" 1
51 1 25 GLU H 1 26 LEU H 2.500 . 3.000 2.669 2.511 2.888 . 0 0 "[ . 1 . 2 ]" 1
52 1 26 LEU H 1 26 LEU HA 2.500 . 3.000 2.819 2.756 2.925 . 0 0 "[ . 1 . 2 ]" 1
53 1 26 LEU H 1 27 ARG H 2.500 . 3.000 2.793 2.408 2.996 . 0 0 "[ . 1 . 2 ]" 1
54 1 26 LEU HA 1 26 LEU HG 2.350 . 2.700 2.434 2.067 2.706 0.006 7 0 "[ . 1 . 2 ]" 1
55 1 27 ARG H 1 27 ARG HA 2.450 . 2.900 2.883 2.805 2.948 0.048 21 0 "[ . 1 . 2 ]" 1
56 1 27 ARG H 1 28 ALA H 2.500 . 3.000 2.652 2.294 3.008 0.008 4 0 "[ . 1 . 2 ]" 1
57 1 28 ALA H 1 28 ALA HA 2.400 . 2.800 2.855 2.768 2.896 0.096 3 0 "[ . 1 . 2 ]" 1
58 1 28 ALA H 1 28 ALA MB 2.400 . 2.800 2.169 2.049 2.250 . 0 0 "[ . 1 . 2 ]" 1
59 1 28 ALA H 1 29 MET H 2.450 . 2.900 2.661 2.482 2.868 . 0 0 "[ . 1 . 2 ]" 1
60 1 29 MET H 1 29 MET HA 2.450 . 2.900 2.875 2.837 2.905 0.005 8 0 "[ . 1 . 2 ]" 1
61 1 29 MET H 1 30 GLU H 2.500 . 3.000 2.622 2.489 2.751 . 0 0 "[ . 1 . 2 ]" 1
62 1 30 GLU H 1 30 GLU HA 2.450 . 2.900 2.839 2.774 2.891 . 0 0 "[ . 1 . 2 ]" 1
63 1 30 GLU H 1 31 ALA H 2.450 . 2.900 2.761 2.570 2.903 0.003 16 0 "[ . 1 . 2 ]" 1
64 1 31 ALA H 1 31 ALA HA 2.400 . 2.800 2.841 2.811 2.864 0.064 13 0 "[ . 1 . 2 ]" 1
65 1 31 ALA H 1 31 ALA MB 2.350 . 2.700 2.114 2.022 2.237 . 0 0 "[ . 1 . 2 ]" 1
66 1 31 ALA H 1 32 LYS H 2.500 . 3.000 2.849 2.619 3.021 0.021 8 0 "[ . 1 . 2 ]" 1
67 1 31 ALA HA 1 31 ALA MB 2.300 . 2.600 2.125 2.105 2.149 . 0 0 "[ . 1 . 2 ]" 1
68 1 32 LYS H 1 32 LYS HA 2.400 . 2.800 2.847 2.812 2.920 0.120 19 0 "[ . 1 . 2 ]" 1
69 1 32 LYS H 1 33 LEU H 2.500 . 3.000 2.665 2.389 2.762 . 0 0 "[ . 1 . 2 ]" 1
70 1 33 LEU H 1 33 LEU HA 2.400 . 2.800 2.823 2.761 2.890 0.090 15 0 "[ . 1 . 2 ]" 1
71 1 34 LYS H 1 34 LYS HA 2.450 . 2.900 2.845 2.808 2.896 . 0 0 "[ . 1 . 2 ]" 1
72 1 34 LYS H 1 35 ALA H 2.450 . 2.900 2.698 2.505 2.827 . 0 0 "[ . 1 . 2 ]" 1
73 1 35 ALA H 1 35 ALA HA 2.450 . 2.900 2.879 2.808 2.940 0.040 6 0 "[ . 1 . 2 ]" 1
74 1 35 ALA H 1 35 ALA MB 2.400 . 2.800 2.154 2.049 2.276 . 0 0 "[ . 1 . 2 ]" 1
75 1 35 ALA H 1 36 GLU H 2.400 . 2.800 2.601 2.375 2.806 0.006 1 0 "[ . 1 . 2 ]" 1
76 1 36 GLU H 1 36 GLU HA 2.450 . 2.900 2.915 2.862 2.948 0.048 16 0 "[ . 1 . 2 ]" 1
77 1 36 GLU H 1 37 ILE H 2.500 . 3.000 2.557 2.306 2.890 . 0 0 "[ . 1 . 2 ]" 1
78 1 37 ILE H 1 37 ILE HA 2.400 . 2.800 2.808 2.768 2.897 0.097 15 0 "[ . 1 . 2 ]" 1
79 1 37 ILE H 1 38 GLN H 2.550 . 3.100 2.787 2.473 2.934 . 0 0 "[ . 1 . 2 ]" 1
80 1 38 GLN H 1 38 GLN HA 2.400 . 2.800 2.810 2.763 2.922 0.122 1 0 "[ . 1 . 2 ]" 1
81 1 39 LYS H 1 39 LYS HA 2.500 . 3.000 2.847 2.768 2.970 . 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 120
_Distance_constraint_stats_list.Viol_count 216
_Distance_constraint_stats_list.Viol_total 491.171
_Distance_constraint_stats_list.Viol_max 0.833
_Distance_constraint_stats_list.Viol_rms 0.0468
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0077
_Distance_constraint_stats_list.Viol_average_violations_only 0.0989
_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 2 ASP 1.718 0.833 21 1 "[ . 1 . 2+ ]"
1 3 TRP 16.334 0.833 21 3 "[ - .* 1 . 2+ ]"
1 4 LEU 10.243 0.529 6 2 "[ - .+ 1 . 2 ]"
1 5 LYS 0.798 0.059 4 0 "[ . 1 . 2 ]"
1 6 ALA 0.392 0.118 6 0 "[ . 1 . 2 ]"
1 7 ARG 0.094 0.094 2 0 "[ . 1 . 2 ]"
1 8 VAL 0.759 0.059 4 0 "[ . 1 . 2 ]"
1 9 GLU 0.139 0.031 15 0 "[ . 1 . 2 ]"
1 10 GLN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 11 GLU 0.069 0.024 12 0 "[ . 1 . 2 ]"
1 12 LEU 0.117 0.020 15 0 "[ . 1 . 2 ]"
1 13 GLN 0.381 0.101 11 0 "[ . 1 . 2 ]"
1 14 ALA 0.125 0.093 22 0 "[ . 1 . 2 ]"
1 15 LEU 0.011 0.008 4 0 "[ . 1 . 2 ]"
1 16 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 17 ALA 0.118 0.093 22 0 "[ . 1 . 2 ]"
1 18 ARG 0.103 0.100 8 0 "[ . 1 . 2 ]"
1 19 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 20 THR 0.289 0.205 20 0 "[ . 1 . 2 ]"
1 21 ASP 0.289 0.205 20 0 "[ . 1 . 2 ]"
1 22 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 23 ASN 0.012 0.012 19 0 "[ . 1 . 2 ]"
1 24 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 25 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 26 LEU 0.070 0.027 21 0 "[ . 1 . 2 ]"
1 27 ARG 0.238 0.068 23 0 "[ . 1 . 2 ]"
1 28 ALA 0.050 0.029 5 0 "[ . 1 . 2 ]"
1 29 MET 0.066 0.027 21 0 "[ . 1 . 2 ]"
1 30 GLU 0.035 0.019 11 0 "[ . 1 . 2 ]"
1 31 ALA 0.065 0.029 5 0 "[ . 1 . 2 ]"
1 32 LYS 0.022 0.015 3 0 "[ . 1 . 2 ]"
1 33 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 34 LYS 0.260 0.116 17 0 "[ . 1 . 2 ]"
1 35 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 36 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 37 ILE 1.124 0.116 17 0 "[ . 1 . 2 ]"
1 38 GLN 0.967 0.112 13 0 "[ . 1 . 2 ]"
1 39 LYS 0.253 0.112 13 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 2 ASP H 1 2 ASP QB 3.000 . 4.000 2.704 2.054 3.427 . 0 0 "[ . 1 . 2 ]" 2
2 1 2 ASP H 1 3 TRP H 2.700 . 3.400 2.656 1.853 4.233 0.833 21 1 "[ . 1 . 2+ ]" 2
3 1 2 ASP HA 1 2 ASP QB 2.800 . 3.600 2.373 2.189 2.547 . 0 0 "[ . 1 . 2 ]" 2
4 1 2 ASP HA 1 5 LYS H 2.900 . 3.800 3.570 3.228 3.847 0.047 2 0 "[ . 1 . 2 ]" 2
5 1 2 ASP HA 1 5 LYS QB 3.300 . 4.600 3.535 2.802 4.059 . 0 0 "[ . 1 . 2 ]" 2
6 1 3 TRP H 1 3 TRP QB 2.950 . 3.900 2.373 2.304 2.417 . 0 0 "[ . 1 . 2 ]" 2
7 1 3 TRP H 1 3 TRP HD1 2.850 . 3.700 2.059 1.947 2.555 0.053 23 0 "[ . 1 . 2 ]" 2
8 1 3 TRP HA 1 3 TRP QB 2.800 . 3.600 2.193 2.181 2.199 . 0 0 "[ . 1 . 2 ]" 2
9 1 3 TRP HA 1 4 LEU H 2.750 . 3.500 3.510 3.463 3.541 0.041 20 0 "[ . 1 . 2 ]" 2
10 1 3 TRP HA 1 3 TRP HD1 3.000 . 4.000 4.215 4.174 4.467 0.467 2 0 "[ . 1 . 2 ]" 2
11 1 3 TRP HA 1 6 ALA H 2.750 . 3.500 3.482 3.258 3.618 0.118 6 0 "[ . 1 . 2 ]" 2
12 1 3 TRP HA 1 6 ALA MB 3.100 . 4.200 3.198 2.956 3.413 . 0 0 "[ . 1 . 2 ]" 2
13 1 3 TRP QB 1 3 TRP HD1 3.050 . 4.100 2.642 2.456 2.673 . 0 0 "[ . 1 . 2 ]" 2
14 1 3 TRP QB 1 3 TRP HE3 3.100 . 4.200 2.527 2.496 2.713 . 0 0 "[ . 1 . 2 ]" 2
15 1 3 TRP QB 1 4 LEU H 3.300 . 4.600 3.471 3.350 3.619 . 0 0 "[ . 1 . 2 ]" 2
16 1 3 TRP HE3 1 4 LEU HA 2.600 . 3.200 3.545 2.584 3.729 0.529 6 2 "[ - .+ 1 . 2 ]" 2
17 1 4 LEU H 1 4 LEU QB 2.750 . 3.500 2.160 2.049 2.304 . 0 0 "[ . 1 . 2 ]" 2
18 1 4 LEU H 1 4 LEU HG 3.000 . 4.000 3.556 3.042 4.198 0.198 15 0 "[ . 1 . 2 ]" 2
19 1 4 LEU HA 1 4 LEU QB 2.900 . 3.800 2.486 2.156 2.547 . 0 0 "[ . 1 . 2 ]" 2
20 1 4 LEU HA 1 4 LEU QD 3.000 . 4.000 2.636 1.803 2.919 0.197 17 0 "[ . 1 . 2 ]" 2
21 1 4 LEU HA 1 5 LYS H 2.800 . 3.600 3.538 3.445 3.578 . 0 0 "[ . 1 . 2 ]" 2
22 1 4 LEU HA 1 7 ARG H 2.800 . 3.600 2.954 2.602 3.261 . 0 0 "[ . 1 . 2 ]" 2
23 1 4 LEU QB 1 5 LYS H 3.200 . 4.400 2.798 2.491 3.576 . 0 0 "[ . 1 . 2 ]" 2
24 1 5 LYS H 1 5 LYS QB 2.900 . 3.800 2.219 2.076 2.663 . 0 0 "[ . 1 . 2 ]" 2
25 1 5 LYS HA 1 6 ALA H 2.850 . 3.700 3.526 3.499 3.566 . 0 0 "[ . 1 . 2 ]" 2
26 1 5 LYS HA 1 8 VAL H 2.800 . 3.600 3.616 3.441 3.659 0.059 4 0 "[ . 1 . 2 ]" 2
27 1 5 LYS HA 1 8 VAL HB 2.900 . 3.800 2.963 2.267 3.769 . 0 0 "[ . 1 . 2 ]" 2
28 1 5 LYS HA 1 9 GLU H 3.300 . 4.600 4.358 3.757 4.631 0.031 15 0 "[ . 1 . 2 ]" 2
29 1 6 ALA MB 1 7 ARG H 3.200 . 4.400 2.593 2.233 2.826 . 0 0 "[ . 1 . 2 ]" 2
30 1 7 ARG H 1 7 ARG QB 2.850 . 3.700 2.444 2.090 2.922 . 0 0 "[ . 1 . 2 ]" 2
31 1 7 ARG HA 1 7 ARG QD 3.200 . 4.400 3.499 1.906 4.051 0.094 2 0 "[ . 1 . 2 ]" 2
32 1 7 ARG QB 1 8 VAL H 3.200 . 4.400 3.476 2.437 3.943 . 0 0 "[ . 1 . 2 ]" 2
33 1 8 VAL HA 1 9 GLU H 2.800 . 3.600 3.546 3.484 3.586 . 0 0 "[ . 1 . 2 ]" 2
34 1 8 VAL HA 1 11 GLU H 2.800 . 3.600 3.510 3.330 3.624 0.024 12 0 "[ . 1 . 2 ]" 2
35 1 8 VAL HA 1 11 GLU QB 3.300 . 4.600 2.819 2.248 3.991 . 0 0 "[ . 1 . 2 ]" 2
36 1 8 VAL HA 1 12 LEU H 3.200 . 4.400 4.241 4.018 4.415 0.015 21 0 "[ . 1 . 2 ]" 2
37 1 9 GLU HA 1 10 GLN H 2.900 . 3.800 3.551 3.463 3.591 . 0 0 "[ . 1 . 2 ]" 2
38 1 9 GLU HA 1 12 LEU H 2.850 . 3.700 3.623 3.401 3.720 0.020 15 0 "[ . 1 . 2 ]" 2
39 1 9 GLU QB 1 10 GLN H 3.200 . 4.400 2.657 2.109 3.597 . 0 0 "[ . 1 . 2 ]" 2
40 1 10 GLN H 1 10 GLN QB 2.800 . 3.600 2.254 2.067 2.541 . 0 0 "[ . 1 . 2 ]" 2
41 1 10 GLN HA 1 10 GLN QB 3.000 . 4.000 2.428 2.198 2.541 . 0 0 "[ . 1 . 2 ]" 2
42 1 10 GLN HA 1 13 GLN H 2.900 . 3.800 3.488 3.243 3.713 . 0 0 "[ . 1 . 2 ]" 2
43 1 11 GLU H 1 11 GLU QB 3.100 . 4.200 2.226 2.061 2.595 . 0 0 "[ . 1 . 2 ]" 2
44 1 11 GLU HA 1 11 GLU QB 3.200 . 4.400 2.444 2.189 2.545 . 0 0 "[ . 1 . 2 ]" 2
45 1 11 GLU HA 1 12 LEU H 2.850 . 3.700 3.575 3.538 3.591 . 0 0 "[ . 1 . 2 ]" 2
46 1 11 GLU QB 1 12 LEU H 3.200 . 4.400 2.472 2.008 3.479 . 0 0 "[ . 1 . 2 ]" 2
47 1 12 LEU H 1 12 LEU QB 3.200 . 4.400 2.484 2.342 2.648 . 0 0 "[ . 1 . 2 ]" 2
48 1 12 LEU HA 1 13 GLN H 2.800 . 3.600 3.415 3.101 3.582 . 0 0 "[ . 1 . 2 ]" 2
49 1 12 LEU HA 1 15 LEU H 3.000 . 4.000 3.423 2.989 3.866 . 0 0 "[ . 1 . 2 ]" 2
50 1 13 GLN H 1 13 GLN QG 3.300 . 4.600 3.524 2.326 4.023 . 0 0 "[ . 1 . 2 ]" 2
51 1 13 GLN HA 1 13 GLN QB 2.800 . 3.600 2.453 2.189 2.547 . 0 0 "[ . 1 . 2 ]" 2
52 1 13 GLN HA 1 13 GLN QG 2.950 . 3.900 2.284 1.899 3.368 0.101 11 0 "[ . 1 . 2 ]" 2
53 1 13 GLN HA 1 14 ALA H 2.800 . 3.600 3.530 3.437 3.589 . 0 0 "[ . 1 . 2 ]" 2
54 1 13 GLN QB 1 14 ALA H 3.100 . 4.200 2.782 2.054 3.681 . 0 0 "[ . 1 . 2 ]" 2
55 1 14 ALA HA 1 15 LEU H 2.850 . 3.700 3.507 3.388 3.590 . 0 0 "[ . 1 . 2 ]" 2
56 1 14 ALA HA 1 17 ALA MB 3.200 . 4.400 2.411 1.907 3.467 0.093 22 0 "[ . 1 . 2 ]" 2
57 1 14 ALA MB 1 15 LEU H 3.000 . 4.000 2.719 1.992 3.141 0.008 4 0 "[ . 1 . 2 ]" 2
58 1 15 LEU H 1 15 LEU QB 2.900 . 3.800 2.189 2.069 2.510 . 0 0 "[ . 1 . 2 ]" 2
59 1 15 LEU HA 1 18 ARG H 3.200 . 4.400 4.102 3.350 4.403 0.003 7 0 "[ . 1 . 2 ]" 2
60 1 16 GLU QB 1 17 ALA H 3.200 . 4.400 3.232 2.355 3.862 . 0 0 "[ . 1 . 2 ]" 2
61 1 18 ARG H 1 19 GLY H 2.650 . 3.300 2.875 2.084 3.247 . 0 0 "[ . 1 . 2 ]" 2
62 1 18 ARG HA 1 18 ARG QB 3.000 . 4.000 2.377 2.191 2.546 . 0 0 "[ . 1 . 2 ]" 2
63 1 18 ARG HA 1 18 ARG QG 3.100 . 4.200 2.590 1.900 3.352 0.100 8 0 "[ . 1 . 2 ]" 2
64 1 19 GLY H 1 19 GLY QA 3.000 . 4.000 2.377 2.234 2.534 . 0 0 "[ . 1 . 2 ]" 2
65 1 19 GLY QA 1 20 THR H 3.300 . 4.600 2.361 2.155 2.940 . 0 0 "[ . 1 . 2 ]" 2
66 1 20 THR H 1 21 ASP H 2.700 . 3.400 2.868 2.195 3.433 0.033 20 0 "[ . 1 . 2 ]" 2
67 1 20 THR HA 1 21 ASP H 2.600 . 3.200 2.810 2.287 3.405 0.205 20 0 "[ . 1 . 2 ]" 2
68 1 21 ASP H 1 21 ASP HA 2.600 . 3.200 2.691 2.345 2.992 . 0 0 "[ . 1 . 2 ]" 2
69 1 21 ASP H 1 22 SER H 3.000 . 4.000 2.955 2.368 3.445 . 0 0 "[ . 1 . 2 ]" 2
70 1 22 SER H 1 22 SER QB 2.800 . 3.600 2.793 2.175 3.270 . 0 0 "[ . 1 . 2 ]" 2
71 1 22 SER HA 1 25 GLU QG 3.500 . 5.000 4.000 2.640 4.532 . 0 0 "[ . 1 . 2 ]" 2
72 1 22 SER HA 1 25 GLU QB 3.400 . 4.800 3.783 3.390 4.212 . 0 0 "[ . 1 . 2 ]" 2
73 1 23 ASN H 1 23 ASN QB 2.900 . 3.800 2.619 2.203 3.464 . 0 0 "[ . 1 . 2 ]" 2
74 1 23 ASN H 1 24 ALA H 2.600 . 3.200 2.658 2.473 2.795 . 0 0 "[ . 1 . 2 ]" 2
75 1 23 ASN HA 1 26 LEU HG 3.000 . 4.000 3.435 2.391 4.012 0.012 19 0 "[ . 1 . 2 ]" 2
76 1 23 ASN QB 1 24 ALA H 3.100 . 4.200 3.758 3.601 3.939 . 0 0 "[ . 1 . 2 ]" 2
77 1 24 ALA MB 1 25 GLU H 3.000 . 4.000 2.532 2.325 2.858 . 0 0 "[ . 1 . 2 ]" 2
78 1 25 GLU HA 1 26 LEU H 2.900 . 3.800 3.290 3.032 3.489 . 0 0 "[ . 1 . 2 ]" 2
79 1 26 LEU HA 1 29 MET H 2.850 . 3.700 3.550 3.126 3.727 0.027 21 0 "[ . 1 . 2 ]" 2
80 1 26 LEU QB 1 27 ARG H 3.000 . 4.000 2.742 2.072 3.062 . 0 0 "[ . 1 . 2 ]" 2
81 1 27 ARG H 1 27 ARG QB 2.900 . 3.800 2.292 2.068 2.634 . 0 0 "[ . 1 . 2 ]" 2
82 1 27 ARG HA 1 27 ARG QG 3.150 . 4.300 2.451 1.932 3.065 0.068 23 0 "[ . 1 . 2 ]" 2
83 1 27 ARG HA 1 27 ARG HE 3.150 . 4.150 3.083 2.053 4.107 . 0 0 "[ . 1 . 2 ]" 2
84 1 27 ARG HA 1 28 ALA H 2.800 . 3.600 3.560 3.495 3.587 . 0 0 "[ . 1 . 2 ]" 2
85 1 27 ARG HA 1 30 GLU H 2.900 . 3.800 3.628 3.274 3.819 0.019 11 0 "[ . 1 . 2 ]" 2
86 1 27 ARG QB 1 28 ALA H 3.000 . 4.000 2.549 2.092 2.897 . 0 0 "[ . 1 . 2 ]" 2
87 1 28 ALA HA 1 29 MET H 2.850 . 3.700 3.465 3.346 3.584 . 0 0 "[ . 1 . 2 ]" 2
88 1 28 ALA HA 1 31 ALA H 2.900 . 3.800 3.537 3.269 3.829 0.029 5 0 "[ . 1 . 2 ]" 2
89 1 28 ALA MB 1 29 MET H 3.000 . 4.000 2.876 2.256 3.196 . 0 0 "[ . 1 . 2 ]" 2
90 1 29 MET H 1 29 MET QB 2.800 . 3.600 2.268 2.107 2.582 . 0 0 "[ . 1 . 2 ]" 2
91 1 29 MET HA 1 30 GLU H 2.850 . 3.700 3.519 3.426 3.588 . 0 0 "[ . 1 . 2 ]" 2
92 1 29 MET HA 1 32 LYS H 2.900 . 3.800 3.516 3.138 3.808 0.008 20 0 "[ . 1 . 2 ]" 2
93 1 29 MET HA 1 32 LYS QB 3.300 . 4.600 2.997 2.178 4.002 . 0 0 "[ . 1 . 2 ]" 2
94 1 29 MET QB 1 30 GLU H 3.000 . 4.000 2.788 2.207 3.676 . 0 0 "[ . 1 . 2 ]" 2
95 1 30 GLU HA 1 31 ALA H 2.800 . 3.600 3.554 3.483 3.589 . 0 0 "[ . 1 . 2 ]" 2
96 1 30 GLU HA 1 33 LEU H 2.900 . 3.800 3.466 3.199 3.764 . 0 0 "[ . 1 . 2 ]" 2
97 1 31 ALA MB 1 32 LYS H 2.800 . 3.600 2.357 1.985 2.849 0.015 3 0 "[ . 1 . 2 ]" 2
98 1 32 LYS HA 1 33 LEU H 2.900 . 3.800 3.458 3.351 3.541 . 0 0 "[ . 1 . 2 ]" 2
99 1 32 LYS HA 1 35 ALA H 2.850 . 3.700 3.271 3.100 3.563 . 0 0 "[ . 1 . 2 ]" 2
100 1 33 LEU H 1 33 LEU QB 2.900 . 3.800 2.221 2.061 2.297 . 0 0 "[ . 1 . 2 ]" 2
101 1 33 LEU HA 1 34 LYS H 2.850 . 3.700 3.578 3.551 3.588 . 0 0 "[ . 1 . 2 ]" 2
102 1 33 LEU HA 1 36 GLU H 3.000 . 4.000 3.664 3.270 3.960 . 0 0 "[ . 1 . 2 ]" 2
103 1 34 LYS H 1 34 LYS QB 2.800 . 3.600 2.208 2.061 2.628 . 0 0 "[ . 1 . 2 ]" 2
104 1 34 LYS HA 1 34 LYS QB 2.800 . 3.600 2.469 2.195 2.546 . 0 0 "[ . 1 . 2 ]" 2
105 1 34 LYS HA 1 35 ALA H 2.900 . 3.800 3.470 3.279 3.579 . 0 0 "[ . 1 . 2 ]" 2
106 1 34 LYS HA 1 37 ILE H 2.950 . 3.900 3.445 3.041 3.788 . 0 0 "[ . 1 . 2 ]" 2
107 1 34 LYS HA 1 37 ILE HB 3.100 . 4.200 3.393 2.179 4.316 0.116 17 0 "[ . 1 . 2 ]" 2
108 1 34 LYS QB 1 35 ALA H 3.200 . 4.400 2.999 2.467 3.809 . 0 0 "[ . 1 . 2 ]" 2
109 1 35 ALA HA 1 36 GLU H 2.900 . 3.800 3.528 3.421 3.583 . 0 0 "[ . 1 . 2 ]" 2
110 1 36 GLU HA 1 37 ILE H 2.900 . 3.800 3.557 3.475 3.593 . 0 0 "[ . 1 . 2 ]" 2
111 1 36 GLU QB 1 37 ILE H 3.000 . 4.000 2.536 2.102 2.948 . 0 0 "[ . 1 . 2 ]" 2
112 1 37 ILE HA 1 38 GLN H 2.750 . 3.500 3.516 3.461 3.571 0.071 4 0 "[ . 1 . 2 ]" 2
113 1 37 ILE HA 1 37 ILE QG 3.200 . 4.400 2.147 2.018 2.317 . 0 0 "[ . 1 . 2 ]" 2
114 1 37 ILE HB 1 37 ILE QG 3.250 . 4.500 2.001 1.923 2.043 0.077 2 0 "[ . 1 . 2 ]" 2
115 1 37 ILE HB 1 38 GLN H 2.900 . 3.800 3.201 2.269 3.822 0.022 15 0 "[ . 1 . 2 ]" 2
116 1 38 GLN H 1 39 LYS H 2.600 . 3.200 3.017 2.822 3.220 0.020 14 0 "[ . 1 . 2 ]" 2
117 1 38 GLN HA 1 38 GLN QB 2.900 . 3.800 2.455 2.308 2.546 . 0 0 "[ . 1 . 2 ]" 2
118 1 38 GLN HA 1 38 GLN QG 3.000 . 4.000 2.243 1.913 2.495 0.087 12 0 "[ . 1 . 2 ]" 2
119 1 38 GLN QB 1 39 LYS H 3.200 . 4.400 2.355 1.888 3.887 0.112 13 0 "[ . 1 . 2 ]" 2
120 1 39 LYS H 1 39 LYS QB 2.800 . 3.600 2.429 2.079 3.284 . 0 0 "[ . 1 . 2 ]" 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 45
_Distance_constraint_stats_list.Viol_count 55
_Distance_constraint_stats_list.Viol_total 266.138
_Distance_constraint_stats_list.Viol_max 0.827
_Distance_constraint_stats_list.Viol_rms 0.0617
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0112
_Distance_constraint_stats_list.Viol_average_violations_only 0.2104
_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 2 ASP 3.151 0.827 3 4 "[ +*. 1 - .* 2 ]"
1 3 TRP 0.198 0.139 21 0 "[ . 1 . 2 ]"
1 4 LEU 0.404 0.214 17 0 "[ . 1 . 2 ]"
1 5 LYS 3.141 0.827 3 4 "[ +*. 1 - .* 2 ]"
1 7 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 8 VAL 0.379 0.191 2 0 "[ . 1 . 2 ]"
1 10 GLN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 11 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 12 LEU 0.634 0.303 14 0 "[ . 1 . 2 ]"
1 13 GLN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 16 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 17 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 18 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 20 THR 0.053 0.019 2 0 "[ . 1 . 2 ]"
1 22 SER 0.053 0.019 2 0 "[ . 1 . 2 ]"
1 23 ASN 4.044 0.308 5 0 "[ . 1 . 2 ]"
1 26 LEU 4.044 0.308 5 0 "[ . 1 . 2 ]"
1 27 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 29 MET 0.634 0.303 14 0 "[ . 1 . 2 ]"
1 30 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 32 LYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 33 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 34 LYS 0.741 0.287 23 0 "[ . 1 . 2 ]"
1 35 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 37 ILE 3.097 0.609 13 1 "[ . 1 + . 2 ]"
1 39 LYS 2.355 0.609 13 1 "[ . 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 2 ASP HA 1 5 LYS QD 3.500 . 5.000 3.399 2.412 4.488 . 0 0 "[ . 1 . 2 ]" 3
2 1 2 ASP HA 1 5 LYS QE 3.600 . 5.200 4.543 3.146 6.027 0.827 3 4 "[ +*. 1 - .* 2 ]" 3
3 1 2 ASP QB 1 3 TRP H 3.500 . 5.000 2.715 1.861 3.826 0.139 21 0 "[ . 1 . 2 ]" 3
4 1 3 TRP HZ2 1 7 ARG QG 3.600 . 5.200 4.471 4.331 4.668 . 0 0 "[ . 1 . 2 ]" 3
5 1 3 TRP HZ2 1 7 ARG QD 3.850 . 5.700 4.862 4.395 5.190 . 0 0 "[ . 1 . 2 ]" 3
6 1 3 TRP HH2 1 7 ARG QG 4.000 . 6.000 3.364 2.089 3.644 . 0 0 "[ . 1 . 2 ]" 3
7 1 3 TRP HE3 1 4 LEU QD 4.000 . 6.000 4.320 3.438 4.568 . 0 0 "[ . 1 . 2 ]" 3
8 1 3 TRP HZ3 1 4 LEU QD 4.000 . 6.000 4.069 3.323 4.431 . 0 0 "[ . 1 . 2 ]" 3
9 1 4 LEU H 1 4 LEU QD 4.000 . 6.000 2.630 1.786 3.647 0.214 17 0 "[ . 1 . 2 ]" 3
10 1 4 LEU HG 1 8 VAL QG 4.200 . 6.400 4.048 3.442 4.835 . 0 0 "[ . 1 . 2 ]" 3
11 1 4 LEU QD 1 8 VAL QG 4.500 . 7.000 2.627 1.809 3.340 0.191 2 0 "[ . 1 . 2 ]" 3
12 1 4 LEU QD 1 37 ILE HA 4.000 . 6.000 3.572 2.623 4.256 . 0 0 "[ . 1 . 2 ]" 3
13 1 4 LEU QD 1 37 ILE QG 4.500 . 7.000 3.340 2.532 3.860 . 0 0 "[ . 1 . 2 ]" 3
14 1 5 LYS H 1 5 LYS QD 3.800 . 5.600 3.530 2.520 4.237 . 0 0 "[ . 1 . 2 ]" 3
15 1 5 LYS QD 1 37 ILE QG 4.500 . 7.000 3.744 2.083 4.593 . 0 0 "[ . 1 . 2 ]" 3
16 1 5 LYS HA 1 8 VAL QG 4.000 . 6.000 2.476 1.845 3.193 0.155 6 0 "[ . 1 . 2 ]" 3
17 1 5 LYS QB 1 8 VAL QG 4.500 . 7.000 4.104 3.538 4.523 . 0 0 "[ . 1 . 2 ]" 3
18 1 8 VAL HA 1 11 GLU QG 3.500 . 5.000 3.825 2.460 4.362 . 0 0 "[ . 1 . 2 ]" 3
19 1 8 VAL HA 1 12 LEU QD 4.000 . 6.000 3.866 3.435 4.370 . 0 0 "[ . 1 . 2 ]" 3
20 1 8 VAL QG 1 12 LEU H 4.000 . 6.000 3.824 3.560 4.062 . 0 0 "[ . 1 . 2 ]" 3
21 1 8 VAL QG 1 33 LEU HA 4.000 . 6.000 3.657 2.896 4.381 . 0 0 "[ . 1 . 2 ]" 3
22 1 8 VAL QG 1 33 LEU QB 4.500 . 7.000 4.054 3.389 4.434 . 0 0 "[ . 1 . 2 ]" 3
23 1 10 GLN HA 1 12 LEU H 4.000 . 6.000 4.731 4.228 5.102 . 0 0 "[ . 1 . 2 ]" 3
24 1 12 LEU QD 1 29 MET QG 4.000 . 6.000 2.657 1.697 3.627 0.303 14 0 "[ . 1 . 2 ]" 3
25 1 13 GLN HA 1 17 ALA H 3.600 . 5.200 4.366 3.679 4.975 . 0 0 "[ . 1 . 2 ]" 3
26 1 16 GLU QB 1 26 LEU HG 4.000 . 6.000 4.875 3.944 5.321 . 0 0 "[ . 1 . 2 ]" 3
27 1 18 ARG HA 1 18 ARG QD 3.600 . 5.200 3.808 2.499 4.268 . 0 0 "[ . 1 . 2 ]" 3
28 1 20 THR HA 1 22 SER H 3.400 . 4.800 4.487 3.656 4.819 0.019 2 0 "[ . 1 . 2 ]" 3
29 1 20 THR HG1 1 22 SER H 4.000 . 6.000 4.909 3.740 5.327 . 0 0 "[ . 1 . 2 ]" 3
30 1 22 SER HA 1 26 LEU QD 4.500 . 7.000 4.749 4.124 5.189 . 0 0 "[ . 1 . 2 ]" 3
31 1 23 ASN HA 1 26 LEU QB 3.400 . 4.800 3.911 2.936 4.220 . 0 0 "[ . 1 . 2 ]" 3
32 1 23 ASN HA 1 26 LEU QD 3.500 . 5.000 1.833 1.692 2.203 0.308 5 0 "[ . 1 . 2 ]" 3
33 1 23 ASN QB 1 26 LEU QD 4.000 . 6.000 3.222 2.562 3.547 . 0 0 "[ . 1 . 2 ]" 3
34 1 26 LEU QD 1 27 ARG QH 4.000 . 6.000 2.915 2.243 3.428 . 0 0 "[ . 1 . 2 ]" 3
35 1 29 MET HA 1 32 LYS QD 3.400 . 4.800 3.368 2.008 4.332 . 0 0 "[ . 1 . 2 ]" 3
36 1 29 MET HA 1 33 LEU H 3.500 . 5.000 4.369 3.957 4.683 . 0 0 "[ . 1 . 2 ]" 3
37 1 29 MET QG 1 33 LEU QD 4.500 . 7.000 3.503 2.269 4.441 . 0 0 "[ . 1 . 2 ]" 3
38 1 29 MET QG 1 33 LEU QB 4.000 . 6.000 3.900 3.210 4.398 . 0 0 "[ . 1 . 2 ]" 3
39 1 30 GLU HA 1 33 LEU QD 3.800 . 5.600 2.958 2.327 3.683 . 0 0 "[ . 1 . 2 ]" 3
40 1 30 GLU HA 1 32 LYS H 4.000 . 6.000 4.780 4.100 5.175 . 0 0 "[ . 1 . 2 ]" 3
41 1 33 LEU HG 1 37 ILE QG 4.000 . 6.000 3.704 2.984 4.461 . 0 0 "[ . 1 . 2 ]" 3
42 1 34 LYS HA 1 37 ILE MD 4.000 . 6.000 2.753 1.713 4.588 0.287 23 0 "[ . 1 . 2 ]" 3
43 1 34 LYS QG 1 37 ILE QG 4.000 . 6.000 3.391 2.210 4.008 . 0 0 "[ . 1 . 2 ]" 3
44 1 35 ALA HA 1 37 ILE H 4.000 . 6.000 4.751 4.202 5.475 . 0 0 "[ . 1 . 2 ]" 3
45 1 37 ILE HA 1 39 LYS H 3.400 . 4.800 4.565 3.493 5.409 0.609 13 1 "[ . 1 + . 2 ]" 3
stop_
save_
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