NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
390067 |
1o78   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1o78
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 175
_Distance_constraint_stats_list.Viol_count 262
_Distance_constraint_stats_list.Viol_total 158.368
_Distance_constraint_stats_list.Viol_max 0.596
_Distance_constraint_stats_list.Viol_rms 0.0190
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0023
_Distance_constraint_stats_list.Viol_average_violations_only 0.0302
_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 12 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 ALA 0.015 0.012 13 0 "[ . 1 . 2]"
1 14 GLY 0.088 0.054 17 0 "[ . 1 . 2]"
1 15 GLU 0.050 0.040 13 0 "[ . 1 . 2]"
1 16 GLY 0.158 0.082 13 0 "[ . 1 . 2]"
1 17 GLU 0.250 0.060 13 0 "[ . 1 . 2]"
1 18 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 PRO 0.162 0.039 15 0 "[ . 1 . 2]"
1 20 ALA 0.015 0.006 4 0 "[ . 1 . 2]"
1 21 PRO 0.013 0.013 20 0 "[ . 1 . 2]"
1 22 LEU 0.528 0.479 19 0 "[ . 1 . 2]"
1 23 ALA 0.093 0.093 18 0 "[ . 1 . 2]"
1 24 GLY 0.336 0.137 18 0 "[ . 1 . 2]"
1 25 THR 0.087 0.023 14 0 "[ . 1 . 2]"
1 26 VAL 0.396 0.110 6 0 "[ . 1 . 2]"
1 27 SER 0.246 0.060 12 0 "[ . 1 . 2]"
1 28 LYS 0.071 0.024 2 0 "[ . 1 . 2]"
1 29 ILE 0.002 0.002 20 0 "[ . 1 . 2]"
1 30 LEU 0.010 0.010 16 0 "[ . 1 . 2]"
1 31 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 LYS 0.042 0.031 11 0 "[ . 1 . 2]"
1 33 GLU 0.185 0.034 2 0 "[ . 1 . 2]"
1 34 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 ASP 0.138 0.031 11 0 "[ . 1 . 2]"
1 36 THR 0.430 0.096 11 0 "[ . 1 . 2]"
1 37 VAL 0.087 0.022 9 0 "[ . 1 . 2]"
1 38 LYS 0.264 0.033 1 0 "[ . 1 . 2]"
1 39 ALA 0.002 0.001 8 0 "[ . 1 . 2]"
1 40 GLY 0.111 0.026 15 0 "[ . 1 . 2]"
1 41 GLN 0.048 0.024 9 0 "[ . 1 . 2]"
1 42 THR 1.773 0.131 7 0 "[ . 1 . 2]"
1 43 VAL 0.100 0.028 6 0 "[ . 1 . 2]"
1 44 LEU 0.037 0.024 1 0 "[ . 1 . 2]"
1 45 VAL 0.285 0.057 17 0 "[ . 1 . 2]"
1 46 LEU 0.198 0.044 11 0 "[ . 1 . 2]"
1 47 GLU 0.129 0.029 6 0 "[ . 1 . 2]"
1 48 ALA 0.160 0.038 14 0 "[ . 1 . 2]"
1 49 MET 0.067 0.047 14 0 "[ . 1 . 2]"
1 50 LYS 0.029 0.018 1 0 "[ . 1 . 2]"
1 51 MET 0.189 0.047 14 0 "[ . 1 . 2]"
1 53 THR 0.322 0.057 17 0 "[ . 1 . 2]"
1 54 GLU 0.094 0.044 11 0 "[ . 1 . 2]"
1 55 ILE 0.154 0.028 6 0 "[ . 1 . 2]"
1 56 ASN 0.734 0.083 1 0 "[ . 1 . 2]"
1 57 ALA 1.088 0.131 7 0 "[ . 1 . 2]"
1 59 THR 0.102 0.026 15 0 "[ . 1 . 2]"
1 60 ASP 0.002 0.001 8 0 "[ . 1 . 2]"
1 61 GLY 0.343 0.033 1 0 "[ . 1 . 2]"
1 62 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 63 VAL 0.710 0.096 11 0 "[ . 1 . 2]"
1 64 GLU 0.053 0.014 1 0 "[ . 1 . 2]"
1 65 LYS 0.042 0.014 1 0 "[ . 1 . 2]"
1 66 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 67 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 69 LYS 0.103 0.060 18 0 "[ . 1 . 2]"
1 70 GLU 0.013 0.007 12 0 "[ . 1 . 2]"
1 71 ARG 0.331 0.085 7 0 "[ . 1 . 2]"
1 72 ASP 0.103 0.060 18 0 "[ . 1 . 2]"
1 73 ALA 0.311 0.110 6 0 "[ . 1 . 2]"
1 74 VAL 0.019 0.015 16 0 "[ . 1 . 2]"
1 75 GLN 0.248 0.137 18 0 "[ . 1 . 2]"
1 76 GLY 2.170 0.596 19 2 "[ . 1 -. +2]"
1 77 GLY 0.071 0.019 1 0 "[ . 1 . 2]"
1 78 GLN 1.531 0.596 19 2 "[ . 1 -. +2]"
1 79 GLY 0.015 0.012 13 0 "[ . 1 . 2]"
1 80 LEU 0.151 0.039 15 0 "[ . 1 . 2]"
1 81 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 82 LYS 0.145 0.060 13 0 "[ . 1 . 2]"
1 83 ILE 0.190 0.082 13 0 "[ . 1 . 2]"
1 84 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 12 LYS H 1 78 GLN HA 5.000 . 5.000 4.226 2.573 4.978 . 0 0 "[ . 1 . 2]" 1
2 1 13 ALA H 1 79 GLY H 5.000 . 5.000 4.497 2.898 5.002 0.002 9 0 "[ . 1 . 2]" 1
3 1 14 GLY H 1 17 GLU HB3 3.500 . 3.500 3.350 2.824 3.554 0.054 17 0 "[ . 1 . 2]" 1
4 1 14 GLY H 1 17 GLU HB2 5.000 . 5.000 3.102 1.898 4.422 . 0 0 "[ . 1 . 2]" 1
5 1 14 GLY H 1 17 GLU HG2 5.000 . 5.000 3.769 1.945 4.675 . 0 0 "[ . 1 . 2]" 1
6 1 17 GLU H 1 82 LYS HG3 5.000 . 5.000 4.620 3.784 5.060 0.060 13 0 "[ . 1 . 2]" 1
7 1 15 GLU H 1 17 GLU H 5.000 . 5.000 4.286 2.934 5.040 0.040 13 0 "[ . 1 . 2]" 1
8 1 18 ILE H 1 80 LEU H 5.000 . 5.000 2.891 2.329 3.422 . 0 0 "[ . 1 . 2]" 1
9 1 18 ILE H 1 81 ILE H 3.500 . 3.500 2.950 2.290 3.496 . 0 0 "[ . 1 . 2]" 1
10 1 20 ALA H 1 77 GLY H 5.000 . 5.000 3.137 2.575 3.782 . 0 0 "[ . 1 . 2]" 1
11 1 20 ALA H 1 78 GLN H 3.500 . 3.500 2.942 2.048 3.505 0.005 5 0 "[ . 1 . 2]" 1
12 1 20 ALA H 1 80 LEU QD 5.000 . 5.000 3.026 2.526 3.590 . 0 0 "[ . 1 . 2]" 1
13 1 20 ALA H 1 80 LEU HG 3.500 . 3.500 3.137 2.608 3.506 0.006 4 0 "[ . 1 . 2]" 1
14 1 22 LEU H 1 76 GLY HA2 5.000 . 5.000 3.985 2.833 5.479 0.479 19 0 "[ . 1 . 2]" 1
15 1 22 LEU H 1 77 GLY H 5.000 . 5.000 4.683 3.853 5.009 0.009 19 0 "[ . 1 . 2]" 1
16 1 23 ALA H 1 76 GLY HA3 5.000 . 5.000 3.883 2.469 4.997 . 0 0 "[ . 1 . 2]" 1
17 1 23 ALA H 1 76 GLY HA2 5.000 . 5.000 3.142 1.931 4.385 . 0 0 "[ . 1 . 2]" 1
18 1 24 GLY H 1 74 VAL QG 5.000 . 5.000 3.269 2.119 3.728 . 0 0 "[ . 1 . 2]" 1
19 1 24 GLY H 1 74 VAL H 3.500 . 3.500 3.237 2.729 3.515 0.015 16 0 "[ . 1 . 2]" 1
20 1 24 GLY H 1 75 GLN HA 5.000 . 5.000 4.317 2.899 5.137 0.137 18 0 "[ . 1 . 2]" 1
21 1 24 GLY H 1 76 GLY H 5.000 . 5.000 4.538 3.133 5.031 0.031 17 0 "[ . 1 . 2]" 1
22 1 25 THR H 1 46 LEU HA 5.000 . 5.000 4.128 2.989 4.741 . 0 0 "[ . 1 . 2]" 1
23 1 25 THR H 1 47 GLU HB3 5.000 . 5.000 4.546 3.536 5.021 0.021 5 0 "[ . 1 . 2]" 1
24 1 25 THR H 1 47 GLU H 3.500 . 3.500 2.645 2.096 3.022 . 0 0 "[ . 1 . 2]" 1
25 1 25 THR H 1 48 ALA MB 5.000 . 5.000 3.523 2.093 4.207 . 0 0 "[ . 1 . 2]" 1
26 1 25 THR H 1 46 LEU QD 5.000 . 5.000 2.612 1.882 3.682 . 0 0 "[ . 1 . 2]" 1
27 1 26 VAL H 1 73 ALA HA 3.500 . 3.500 3.060 2.137 3.610 0.110 6 0 "[ . 1 . 2]" 1
28 1 27 SER H 1 45 VAL HB 5.000 . 5.000 3.646 2.931 4.780 . 0 0 "[ . 1 . 2]" 1
29 1 27 SER H 1 46 LEU HA 3.500 . 3.500 3.050 2.277 3.475 . 0 0 "[ . 1 . 2]" 1
30 1 27 SER H 1 47 GLU H 5.000 . 5.000 4.571 3.127 4.963 . 0 0 "[ . 1 . 2]" 1
31 1 26 VAL MG1 1 28 LYS H 5.000 . 5.000 3.338 2.307 4.863 . 0 0 "[ . 1 . 2]" 1
32 1 28 LYS H 1 45 VAL HB 3.500 . 3.500 2.332 1.923 3.183 . 0 0 "[ . 1 . 2]" 1
33 1 28 LYS H 1 45 VAL H 3.500 . 3.500 3.412 3.210 3.524 0.024 2 0 "[ . 1 . 2]" 1
34 1 28 LYS H 1 46 LEU HA 5.000 . 5.000 4.690 4.159 4.992 . 0 0 "[ . 1 . 2]" 1
35 1 28 LYS H 1 70 GLU HG3 5.000 . 5.000 4.773 4.294 5.007 0.007 12 0 "[ . 1 . 2]" 1
36 1 28 LYS H 1 70 GLU HG2 5.000 . 5.000 4.300 3.385 4.998 . 0 0 "[ . 1 . 2]" 1
37 1 29 ILE H 1 70 GLU HG3 5.000 . 5.000 2.803 1.943 4.075 . 0 0 "[ . 1 . 2]" 1
38 1 29 ILE H 1 70 GLU HG2 3.500 . 3.500 3.333 2.688 3.502 0.002 20 0 "[ . 1 . 2]" 1
39 1 30 LEU H 1 44 LEU HA 3.500 . 3.500 2.379 1.975 2.817 . 0 0 "[ . 1 . 2]" 1
40 1 29 ILE HA 1 31 VAL H 5.000 . 5.000 4.061 3.561 4.645 . 0 0 "[ . 1 . 2]" 1
41 1 29 ILE QG 1 31 VAL H 3.500 . 3.500 2.664 1.978 3.139 . 0 0 "[ . 1 . 2]" 1
42 1 32 LYS H 1 35 ASP HB3 3.500 . 3.500 3.222 2.566 3.531 0.031 11 0 "[ . 1 . 2]" 1
43 1 32 LYS H 1 35 ASP HB2 5.000 . 5.000 2.936 2.446 3.916 . 0 0 "[ . 1 . 2]" 1
44 1 32 LYS H 1 35 ASP H 5.000 . 5.000 4.500 3.628 5.007 0.007 19 0 "[ . 1 . 2]" 1
45 1 34 GLY H 1 62 LYS HG2 5.000 . 5.000 4.304 3.754 4.981 . 0 0 "[ . 1 . 2]" 1
46 1 34 GLY H 1 63 VAL HB 3.500 . 3.500 2.547 2.005 2.796 . 0 0 "[ . 1 . 2]" 1
47 1 34 GLY H 1 63 VAL MG2 5.000 . 5.000 4.127 3.636 4.188 . 0 0 "[ . 1 . 2]" 1
48 1 34 GLY H 1 63 VAL MG1 5.000 . 5.000 2.459 2.009 2.901 . 0 0 "[ . 1 . 2]" 1
49 1 34 GLY H 1 64 GLU HA 5.000 . 5.000 4.480 3.730 4.965 . 0 0 "[ . 1 . 2]" 1
50 1 35 ASP H 1 63 VAL HB 3.500 . 3.500 2.557 1.983 3.192 . 0 0 "[ . 1 . 2]" 1
51 1 35 ASP H 1 63 VAL MG2 5.000 . 5.000 3.726 3.250 4.174 . 0 0 "[ . 1 . 2]" 1
52 1 35 ASP H 1 63 VAL MG1 5.000 . 5.000 3.756 3.391 4.161 . 0 0 "[ . 1 . 2]" 1
53 1 36 THR H 1 62 LYS HA 5.000 . 5.000 4.539 3.904 4.826 . 0 0 "[ . 1 . 2]" 1
54 1 37 VAL H 1 61 GLY H 3.500 . 3.500 3.135 2.768 3.503 0.003 10 0 "[ . 1 . 2]" 1
55 1 37 VAL H 1 62 LYS HA 3.500 . 3.500 2.949 2.236 3.260 . 0 0 "[ . 1 . 2]" 1
56 1 38 LYS H 1 41 GLN HB3 3.500 . 3.500 2.814 2.009 3.433 . 0 0 "[ . 1 . 2]" 1
57 1 38 LYS H 1 41 GLN HB2 3.500 . 3.500 2.792 2.019 3.415 . 0 0 "[ . 1 . 2]" 1
58 1 38 LYS H 1 41 GLN H 5.000 . 5.000 4.192 3.167 5.007 0.007 19 0 "[ . 1 . 2]" 1
59 1 39 ALA H 1 59 THR HA 5.000 . 5.000 4.030 3.366 4.716 . 0 0 "[ . 1 . 2]" 1
60 1 39 ALA H 1 60 ASP HA 3.500 . 3.500 2.975 2.099 3.500 0.000 1 0 "[ . 1 . 2]" 1
61 1 39 ALA H 1 60 ASP HB3 5.000 . 5.000 2.925 1.949 4.621 . 0 0 "[ . 1 . 2]" 1
62 1 39 ALA H 1 60 ASP HB2 5.000 . 5.000 3.538 2.020 4.648 . 0 0 "[ . 1 . 2]" 1
63 1 39 ALA H 1 60 ASP H 3.500 . 3.500 3.260 2.795 3.501 0.001 8 0 "[ . 1 . 2]" 1
64 1 40 GLY H 1 56 ASN HB3 5.000 . 5.000 3.904 3.275 5.004 0.004 1 0 "[ . 1 . 2]" 1
65 1 40 GLY H 1 56 ASN HB2 5.000 . 5.000 4.291 2.909 5.005 0.005 3 0 "[ . 1 . 2]" 1
66 1 40 GLY H 1 57 ALA MB 5.000 . 5.000 3.028 2.307 3.786 . 0 0 "[ . 1 . 2]" 1
67 1 40 GLY H 1 57 ALA H 5.000 . 5.000 3.637 2.944 4.432 . 0 0 "[ . 1 . 2]" 1
68 1 40 GLY H 1 59 THR HA 5.000 . 5.000 4.614 3.827 5.026 0.026 15 0 "[ . 1 . 2]" 1
69 1 40 GLY H 1 59 THR H 5.000 . 5.000 4.969 4.803 5.014 0.014 10 0 "[ . 1 . 2]" 1
70 1 37 VAL HA 1 41 GLN HE22 3.500 . 3.500 2.931 2.069 3.501 0.001 9 0 "[ . 1 . 2]" 1
71 1 38 LYS HB3 1 41 GLN H 5.000 . 5.000 4.449 3.714 4.931 . 0 0 "[ . 1 . 2]" 1
72 1 41 GLN H 1 57 ALA MB 5.000 . 5.000 2.784 2.167 3.355 . 0 0 "[ . 1 . 2]" 1
73 1 41 GLN H 1 57 ALA H . . 3.500 2.920 2.374 3.516 0.016 1 0 "[ . 1 . 2]" 1
74 1 42 THR H 1 56 ASN HA 5.000 . 5.000 3.380 3.068 3.693 . 0 0 "[ . 1 . 2]" 1
75 1 30 LEU HB2 1 43 VAL H 5.000 . 5.000 4.718 4.234 5.010 0.010 16 0 "[ . 1 . 2]" 1
76 1 43 VAL H 1 55 ILE HA 5.000 . 5.000 4.906 4.611 5.028 0.028 6 0 "[ . 1 . 2]" 1
77 1 43 VAL H 1 55 ILE H 5.000 . 5.000 4.170 3.059 4.976 . 0 0 "[ . 1 . 2]" 1
78 1 43 VAL H 1 56 ASN HA 3.500 . 3.500 2.914 2.338 3.296 . 0 0 "[ . 1 . 2]" 1
79 1 44 LEU H 1 55 ILE QG 5.000 . 5.000 4.010 3.630 4.362 . 0 0 "[ . 1 . 2]" 1
80 1 42 THR MG 1 44 LEU H 5.000 . 5.000 3.085 2.561 4.212 . 0 0 "[ . 1 . 2]" 1
81 1 44 LEU H 1 55 ILE HB 3.500 . 3.500 2.237 1.933 2.667 . 0 0 "[ . 1 . 2]" 1
82 1 44 LEU H 1 55 ILE H 3.500 . 3.500 3.166 2.637 3.426 . 0 0 "[ . 1 . 2]" 1
83 1 44 LEU H 1 56 ASN HA 5.000 . 5.000 4.688 4.449 4.958 . 0 0 "[ . 1 . 2]" 1
84 1 29 ILE HA 1 45 VAL H 3.500 . 3.500 3.188 2.804 3.500 0.000 12 0 "[ . 1 . 2]" 1
85 1 45 VAL H 1 55 ILE QG 5.000 . 5.000 4.103 3.522 4.469 . 0 0 "[ . 1 . 2]" 1
86 1 30 LEU QD 1 45 VAL H 5.000 . 5.000 3.861 3.557 4.065 . 0 0 "[ . 1 . 2]" 1
87 1 30 LEU H 1 45 VAL H 5.000 . 5.000 4.285 3.807 4.985 . 0 0 "[ . 1 . 2]" 1
88 1 46 LEU H 1 53 THR HB 5.000 . 5.000 3.887 2.434 5.038 0.038 14 0 "[ . 1 . 2]" 1
89 1 46 LEU H 1 53 THR MG 5.000 . 5.000 3.871 3.437 4.253 . 0 0 "[ . 1 . 2]" 1
90 1 46 LEU H 1 53 THR H 3.500 . 3.500 3.320 2.982 3.509 0.009 12 0 "[ . 1 . 2]" 1
91 1 46 LEU H 1 54 GLU HA 5.000 . 5.000 4.396 3.393 5.044 0.044 11 0 "[ . 1 . 2]" 1
92 1 24 GLY HA3 1 47 GLU H 5.000 . 5.000 4.737 3.875 5.029 0.029 6 0 "[ . 1 . 2]" 1
93 1 24 GLY HA2 1 47 GLU H 5.000 . 5.000 4.437 3.022 5.000 . 0 0 "[ . 1 . 2]" 1
94 1 25 THR HA 1 47 GLU H 5.000 . 5.000 4.698 4.158 5.023 0.023 14 0 "[ . 1 . 2]" 1
95 1 25 THR HB 1 47 GLU H 5.000 . 5.000 3.627 1.989 4.990 . 0 0 "[ . 1 . 2]" 1
96 1 48 ALA H 1 51 MET H 3.500 . 3.500 3.180 2.486 3.538 0.038 14 0 "[ . 1 . 2]" 1
97 1 48 ALA H 1 53 THR H 5.000 . 5.000 4.519 3.769 5.020 0.020 12 0 "[ . 1 . 2]" 1
98 1 49 MET H 1 51 MET H 5.000 . 5.000 4.074 2.969 4.824 . 0 0 "[ . 1 . 2]" 1
99 1 48 ALA HA 1 50 LYS H 5.000 . 5.000 4.447 3.761 5.018 0.018 1 0 "[ . 1 . 2]" 1
100 1 47 GLU HA 1 51 MET H 5.000 . 5.000 4.306 3.131 5.012 0.012 18 0 "[ . 1 . 2]" 1
101 1 49 MET HA 1 51 MET H 5.000 . 5.000 4.504 3.608 5.047 0.047 14 0 "[ . 1 . 2]" 1
102 1 45 VAL HA 1 53 THR H 5.000 . 5.000 4.853 4.310 5.057 0.057 17 0 "[ . 1 . 2]" 1
103 1 45 VAL QG 1 53 THR H 6.000 . 6.000 3.837 2.929 4.468 . 0 0 "[ . 1 . 2]" 1
104 1 46 LEU QB 1 53 THR H 5.000 . 5.000 3.730 2.813 4.456 . 0 0 "[ . 1 . 2]" 1
105 1 44 LEU HB2 1 55 ILE H 5.000 . 5.000 4.740 4.082 5.024 0.024 1 0 "[ . 1 . 2]" 1
106 1 45 VAL HA 1 55 ILE H 3.500 . 3.500 3.107 2.566 3.522 0.022 11 0 "[ . 1 . 2]" 1
107 1 42 THR HA 1 56 ASN H 3.500 . 3.500 3.535 3.471 3.583 0.083 1 0 "[ . 1 . 2]" 1
108 1 40 GLY HA3 1 57 ALA H 5.000 . 5.000 4.509 3.768 4.887 . 0 0 "[ . 1 . 2]" 1
109 1 41 GLN HB2 1 57 ALA H 5.000 . 5.000 4.538 3.867 5.024 0.024 9 0 "[ . 1 . 2]" 1
110 1 42 THR HA 1 57 ALA H 3.500 . 3.500 3.552 3.512 3.631 0.131 7 0 "[ . 1 . 2]" 1
111 1 43 VAL MG1 1 57 ALA H 5.000 . 5.000 2.956 1.987 4.941 . 0 0 "[ . 1 . 2]" 1
112 1 39 ALA HA 1 59 THR H 5.000 . 5.000 3.754 3.424 4.168 . 0 0 "[ . 1 . 2]" 1
113 1 57 ALA MB 1 59 THR H 5.000 . 5.000 2.949 2.468 3.410 . 0 0 "[ . 1 . 2]" 1
114 1 59 THR H 1 83 ILE MD 5.000 . 5.000 3.809 3.234 4.165 . 0 0 "[ . 1 . 2]" 1
115 1 39 ALA HA 1 60 ASP H 5.000 . 5.000 3.824 3.286 4.530 . 0 0 "[ . 1 . 2]" 1
116 1 39 ALA MB 1 60 ASP H 5.000 . 5.000 2.414 1.953 3.029 . 0 0 "[ . 1 . 2]" 1
117 1 36 THR MG 1 61 GLY H 5.000 . 5.000 3.324 2.974 3.854 . 0 0 "[ . 1 . 2]" 1
118 1 37 VAL HB 1 61 GLY H 5.000 . 5.000 4.903 4.443 5.022 0.022 9 0 "[ . 1 . 2]" 1
119 1 37 VAL QG 1 61 GLY H 3.500 . 3.500 2.308 1.980 2.677 . 0 0 "[ . 1 . 2]" 1
120 1 38 LYS HA 1 61 GLY H 3.500 . 3.500 3.456 3.089 3.533 0.033 1 0 "[ . 1 . 2]" 1
121 1 33 GLU HA 1 63 VAL H 5.000 . 5.000 4.987 4.825 5.034 0.034 2 0 "[ . 1 . 2]" 1
122 1 35 ASP HB3 1 63 VAL H 5.000 . 5.000 4.680 4.055 5.028 0.028 15 0 "[ . 1 . 2]" 1
123 1 35 ASP HB2 1 63 VAL H 5.000 . 5.000 4.941 4.753 5.027 0.027 11 0 "[ . 1 . 2]" 1
124 1 35 ASP H 1 63 VAL H 5.000 . 5.000 3.360 2.893 4.086 . 0 0 "[ . 1 . 2]" 1
125 1 36 THR HA 1 63 VAL H 3.500 . 3.500 3.518 3.464 3.596 0.096 11 0 "[ . 1 . 2]" 1
126 1 64 GLU H 1 82 LYS HB2 5.000 . 5.000 4.696 4.105 5.013 0.013 8 0 "[ . 1 . 2]" 1
127 1 64 GLU H 1 82 LYS HG3 5.000 . 5.000 4.785 3.651 5.014 0.014 1 0 "[ . 1 . 2]" 1
128 1 64 GLU H 1 82 LYS H 5.000 . 5.000 4.269 3.680 4.904 . 0 0 "[ . 1 . 2]" 1
129 1 64 GLU H 1 83 ILE HA 3.500 . 3.500 2.795 2.240 3.343 . 0 0 "[ . 1 . 2]" 1
130 1 63 VAL HA 1 65 LYS H 5.000 . 5.000 3.597 3.286 3.976 . 0 0 "[ . 1 . 2]" 1
131 1 63 VAL MG2 1 65 LYS H 5.000 . 5.000 4.226 4.209 4.239 . 0 0 "[ . 1 . 2]" 1
132 1 63 VAL MG1 1 65 LYS H 5.000 . 5.000 2.101 1.896 2.320 . 0 0 "[ . 1 . 2]" 1
133 1 65 LYS H 1 82 LYS HB3 3.500 . 3.500 2.454 2.170 2.848 . 0 0 "[ . 1 . 2]" 1
134 1 65 LYS H 1 82 LYS H 3.500 . 3.500 3.347 2.772 3.509 0.009 4 0 "[ . 1 . 2]" 1
135 1 65 LYS H 1 83 ILE HA 5.000 . 5.000 4.726 4.113 5.014 0.014 1 0 "[ . 1 . 2]" 1
136 1 63 VAL MG1 1 66 VAL H 5.000 . 5.000 3.912 2.734 4.183 . 0 0 "[ . 1 . 2]" 1
137 1 67 LEU H 1 81 ILE HA 3.500 . 3.500 2.722 2.252 3.300 . 0 0 "[ . 1 . 2]" 1
138 1 67 LEU H 1 82 LYS H 5.000 . 5.000 4.046 2.909 4.812 . 0 0 "[ . 1 . 2]" 1
139 1 69 LYS H 1 72 ASP HB3 3.500 . 3.500 3.249 2.593 3.560 0.060 18 0 "[ . 1 . 2]" 1
140 1 69 LYS H 1 72 ASP H 5.000 . 5.000 4.445 3.337 5.007 0.007 12 0 "[ . 1 . 2]" 1
141 1 26 VAL MG2 1 71 ARG H 5.000 . 5.000 3.848 1.874 4.185 . 0 0 "[ . 1 . 2]" 1
142 1 26 VAL HB 1 71 ARG H 3.500 . 3.500 2.724 2.066 3.585 0.085 7 0 "[ . 1 . 2]" 1
143 1 26 VAL MG1 1 71 ARG H 5.000 . 5.000 2.971 1.871 4.194 . 0 0 "[ . 1 . 2]" 1
144 1 27 SER HA 1 71 ARG H 5.000 . 5.000 4.683 3.599 5.060 0.060 12 0 "[ . 1 . 2]" 1
145 1 26 VAL MG2 1 72 ASP H 5.000 . 5.000 3.618 2.568 4.796 . 0 0 "[ . 1 . 2]" 1
146 1 25 THR HA 1 74 VAL H 3.500 . 3.500 2.946 2.316 3.500 0.000 7 0 "[ . 1 . 2]" 1
147 1 25 THR MG 1 74 VAL H 5.000 . 5.000 3.745 2.228 4.181 . 0 0 "[ . 1 . 2]" 1
148 1 23 ALA HA 1 76 GLY H 3.500 . 3.500 2.673 1.943 3.593 0.093 18 0 "[ . 1 . 2]" 1
149 1 23 ALA MB 1 76 GLY H 3.500 . 3.500 2.487 1.800 2.904 . 0 0 "[ . 1 . 2]" 1
150 1 23 ALA H 1 76 GLY H 5.000 . 5.000 3.662 1.935 4.659 . 0 0 "[ . 1 . 2]" 1
151 1 19 PRO HA 1 77 GLY H 5.000 . 5.000 4.664 3.952 4.975 . 0 0 "[ . 1 . 2]" 1
152 1 19 PRO HB3 1 77 GLY H 5.000 . 5.000 4.848 4.348 5.019 0.019 1 0 "[ . 1 . 2]" 1
153 1 20 ALA MB 1 77 GLY H 5.000 . 5.000 3.063 2.172 4.096 . 0 0 "[ . 1 . 2]" 1
154 1 21 PRO HA 1 77 GLY H 5.000 . 5.000 4.141 2.095 5.013 0.013 20 0 "[ . 1 . 2]" 1
155 1 20 ALA MB 1 78 GLN H 5.000 . 5.000 3.480 2.487 4.125 . 0 0 "[ . 1 . 2]" 1
156 1 76 GLY HA2 1 78 GLN H 5.000 . 5.000 4.614 3.964 5.596 0.596 19 2 "[ . 1 -. +2]" 1
157 1 13 ALA HA 1 79 GLY H 3.500 . 3.500 3.228 2.767 3.512 0.012 13 0 "[ . 1 . 2]" 1
158 1 13 ALA MB 1 79 GLY H 5.000 . 5.000 3.171 1.971 4.107 . 0 0 "[ . 1 . 2]" 1
159 1 19 PRO HA 1 79 GLY H 5.000 . 5.000 3.880 3.481 4.628 . 0 0 "[ . 1 . 2]" 1
160 1 67 LEU QD 1 79 GLY H 5.000 . 5.000 3.301 2.674 3.677 . 0 0 "[ . 1 . 2]" 1
161 1 17 GLU HB2 1 80 LEU H 5.000 . 5.000 4.376 2.827 5.014 0.014 15 0 "[ . 1 . 2]" 1
162 1 19 PRO HA 1 80 LEU H 3.500 . 3.500 3.455 3.236 3.539 0.039 15 0 "[ . 1 . 2]" 1
163 1 67 LEU QD 1 80 LEU H 5.000 . 5.000 3.494 2.802 4.060 . 0 0 "[ . 1 . 2]" 1
164 1 17 GLU HA 1 81 ILE H 5.000 . 5.000 4.171 3.628 4.835 . 0 0 "[ . 1 . 2]" 1
165 1 18 ILE MD 1 81 ILE H 5.000 . 5.000 3.457 2.417 4.200 . 0 0 "[ . 1 . 2]" 1
166 1 67 LEU QD 1 81 ILE H 5.000 . 5.000 3.795 3.452 4.106 . 0 0 "[ . 1 . 2]" 1
167 1 79 GLY QA 1 81 ILE H 5.000 . 5.000 4.212 3.843 4.464 . 0 0 "[ . 1 . 2]" 1
168 1 66 VAL HA 1 82 LYS H 5.000 . 5.000 3.295 2.548 3.922 . 0 0 "[ . 1 . 2]" 1
169 1 67 LEU QD 1 82 LYS H 5.000 . 5.000 3.811 3.231 4.134 . 0 0 "[ . 1 . 2]" 1
170 1 16 GLY HA3 1 83 ILE H 5.000 . 5.000 4.683 3.352 5.061 0.061 13 0 "[ . 1 . 2]" 1
171 1 16 GLY HA2 1 83 ILE H 5.000 . 5.000 4.036 3.441 5.082 0.082 13 0 "[ . 1 . 2]" 1
172 1 18 ILE MD 1 83 ILE H 5.000 . 5.000 3.952 3.472 4.180 . 0 0 "[ . 1 . 2]" 1
173 1 64 GLU HG3 1 83 ILE H 5.000 . 5.000 4.680 4.064 5.000 0.000 19 0 "[ . 1 . 2]" 1
174 1 64 GLU HG3 1 84 GLY H 3.500 . 3.500 2.864 1.966 3.451 . 0 0 "[ . 1 . 2]" 1
175 1 64 GLU HG2 1 84 GLY H 5.000 . 5.000 3.824 2.489 4.690 . 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 36
_Distance_constraint_stats_list.Viol_count 109
_Distance_constraint_stats_list.Viol_total 62.119
_Distance_constraint_stats_list.Viol_max 0.112
_Distance_constraint_stats_list.Viol_rms 0.0143
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0043
_Distance_constraint_stats_list.Viol_average_violations_only 0.0285
_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 20 ALA 0.168 0.041 12 0 "[ . 1 . 2]"
1 24 GLY 0.092 0.055 6 0 "[ . 1 . 2]"
1 27 SER 0.202 0.068 5 0 "[ . 1 . 2]"
1 28 LYS 0.025 0.019 16 0 "[ . 1 . 2]"
1 30 LEU 0.007 0.007 3 0 "[ . 1 . 2]"
1 31 VAL 0.170 0.049 9 0 "[ . 1 . 2]"
1 35 ASP 0.035 0.023 9 0 "[ . 1 . 2]"
1 37 VAL 0.090 0.029 5 0 "[ . 1 . 2]"
1 41 GLN 0.060 0.028 18 0 "[ . 1 . 2]"
1 43 VAL 0.426 0.049 9 0 "[ . 1 . 2]"
1 44 LEU 1.672 0.112 9 0 "[ . 1 . 2]"
1 45 VAL 0.228 0.068 5 0 "[ . 1 . 2]"
1 46 LEU 0.092 0.026 20 0 "[ . 1 . 2]"
1 53 THR 0.092 0.026 20 0 "[ . 1 . 2]"
1 55 ILE 1.921 0.112 9 0 "[ . 1 . 2]"
1 57 ALA 0.060 0.028 18 0 "[ . 1 . 2]"
1 61 GLY 0.090 0.029 5 0 "[ . 1 . 2]"
1 63 VAL 0.035 0.023 9 0 "[ . 1 . 2]"
1 64 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 65 LYS 0.025 0.024 6 0 "[ . 1 . 2]"
1 68 VAL 0.218 0.063 6 0 "[ . 1 . 2]"
1 74 VAL 0.092 0.055 6 0 "[ . 1 . 2]"
1 78 GLN 0.168 0.041 12 0 "[ . 1 . 2]"
1 80 LEU 0.218 0.063 6 0 "[ . 1 . 2]"
1 82 LYS 0.025 0.024 6 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 20 ALA H 1 78 GLN O 2.100 . 2.400 2.377 2.238 2.441 0.041 12 0 "[ . 1 . 2]" 2
2 1 20 ALA N 1 78 GLN O 2.900 2.400 3.400 3.240 3.082 3.327 . 0 0 "[ . 1 . 2]" 2
3 1 31 VAL H 1 43 VAL O 2.100 . 2.400 2.256 2.062 2.406 0.006 2 0 "[ . 1 . 2]" 2
4 1 31 VAL N 1 43 VAL O 2.900 2.600 3.200 3.108 2.879 3.249 0.049 9 0 "[ . 1 . 2]" 2
5 1 37 VAL H 1 61 GLY O 2.100 . 2.400 1.944 1.771 2.297 0.029 5 0 "[ . 1 . 2]" 2
6 1 37 VAL N 1 61 GLY O 2.900 2.400 3.400 2.762 2.531 2.970 . 0 0 "[ . 1 . 2]" 2
7 1 43 VAL H 1 55 ILE O 2.100 . 2.400 1.796 1.760 1.855 0.040 17 0 "[ . 1 . 2]" 2
8 1 43 VAL N 1 55 ILE O 2.900 2.400 3.400 2.657 2.500 2.799 . 0 0 "[ . 1 . 2]" 2
9 1 44 LEU H 1 55 ILE O 2.100 . 2.400 2.466 2.411 2.512 0.112 9 0 "[ . 1 . 2]" 2
10 1 44 LEU N 1 55 ILE O 2.900 2.400 3.400 3.395 3.318 3.461 0.061 9 0 "[ . 1 . 2]" 2
11 1 28 LYS O 1 45 VAL H 2.100 . 2.400 2.237 1.890 2.419 0.019 16 0 "[ . 1 . 2]" 2
12 1 28 LYS O 1 45 VAL N 2.900 2.400 3.400 2.952 2.767 3.187 . 0 0 "[ . 1 . 2]" 2
13 1 46 LEU H 1 53 THR O 2.100 . 2.400 2.213 1.860 2.426 0.026 20 0 "[ . 1 . 2]" 2
14 1 46 LEU N 1 53 THR O 2.900 2.400 3.400 3.114 2.824 3.348 . 0 0 "[ . 1 . 2]" 2
15 1 44 LEU O 1 55 ILE H 2.100 . 2.400 1.922 1.771 2.325 0.029 6 0 "[ . 1 . 2]" 2
16 1 44 LEU O 1 55 ILE N 2.900 2.400 3.400 2.791 2.496 3.121 . 0 0 "[ . 1 . 2]" 2
17 1 41 GLN O 1 57 ALA H 2.100 . 2.400 1.833 1.772 1.988 0.028 18 0 "[ . 1 . 2]" 2
18 1 41 GLN O 1 57 ALA N 2.900 2.400 3.400 2.758 2.532 2.934 . 0 0 "[ . 1 . 2]" 2
19 1 35 ASP O 1 63 VAL H 2.100 . 2.400 2.210 1.866 2.423 0.023 9 0 "[ . 1 . 2]" 2
20 1 35 ASP O 1 63 VAL N 2.900 2.400 3.400 3.146 2.798 3.363 . 0 0 "[ . 1 . 2]" 2
21 1 68 VAL H 1 80 LEU O 2.100 . 2.400 2.259 1.840 2.463 0.063 6 0 "[ . 1 . 2]" 2
22 1 68 VAL N 1 80 LEU O 2.900 2.400 3.400 3.143 2.769 3.364 . 0 0 "[ . 1 . 2]" 2
23 1 24 GLY O 1 74 VAL H 2.100 . 2.400 2.095 1.763 2.455 0.055 6 0 "[ . 1 . 2]" 2
24 1 24 GLY O 1 74 VAL N 2.900 2.400 3.400 2.816 2.506 3.297 . 0 0 "[ . 1 . 2]" 2
25 1 65 LYS O 1 82 LYS H 2.100 . 2.400 2.093 1.776 2.400 0.024 6 0 "[ . 1 . 2]" 2
26 1 65 LYS O 1 82 LYS N 2.900 2.400 3.400 2.996 2.578 3.325 . 0 0 "[ . 1 . 2]" 2
27 1 27 SER H 1 45 VAL O 2.100 . 2.400 2.238 1.840 2.468 0.068 5 0 "[ . 1 . 2]" 2
28 1 27 SER N 1 45 VAL O 2.900 2.400 3.400 3.069 2.717 3.388 . 0 0 "[ . 1 . 2]" 2
29 1 30 LEU H 1 43 VAL O 2.100 . 2.400 2.135 1.854 2.407 0.007 3 0 "[ . 1 . 2]" 2
30 1 30 LEU N 1 43 VAL O 2.900 2.400 3.400 2.930 2.566 3.246 . 0 0 "[ . 1 . 2]" 2
31 1 46 LEU O 1 53 THR H 2.100 . 2.400 2.087 1.788 2.419 0.019 18 0 "[ . 1 . 2]" 2
32 1 46 LEU O 1 53 THR N 2.900 2.400 3.400 2.890 2.522 3.301 . 0 0 "[ . 1 . 2]" 2
33 1 37 VAL O 1 61 GLY H 2.100 . 2.400 2.023 1.778 2.364 0.022 9 0 "[ . 1 . 2]" 2
34 1 37 VAL O 1 61 GLY N 2.900 2.400 3.400 2.965 2.720 3.315 . 0 0 "[ . 1 . 2]" 2
35 1 64 GLU H 1 82 LYS O 2.100 . 2.400 2.050 1.803 2.399 . 0 0 "[ . 1 . 2]" 2
36 1 64 GLU N 1 82 LYS O 2.900 2.400 3.400 2.961 2.671 3.345 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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