NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
528732 |
2lai   |
17525 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lai
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 190
_Distance_constraint_stats_list.Viol_count 768
_Distance_constraint_stats_list.Viol_total 602.856
_Distance_constraint_stats_list.Viol_max 0.372
_Distance_constraint_stats_list.Viol_rms 0.0227
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0079
_Distance_constraint_stats_list.Viol_average_violations_only 0.0392
_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 6 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 GLN 0.048 0.017 10 0 "[ . 1 . 2]"
1 11 LEU 0.161 0.028 10 0 "[ . 1 . 2]"
1 14 PHE 0.459 0.041 17 0 "[ . 1 . 2]"
1 18 ILE 1.621 0.175 12 0 "[ . 1 . 2]"
1 19 ILE 1.642 0.144 12 0 "[ . 1 . 2]"
1 20 PHE 0.973 0.372 6 0 "[ . 1 . 2]"
1 21 SER 0.865 0.094 15 0 "[ . 1 . 2]"
1 25 ILE 1.581 0.194 4 0 "[ . 1 . 2]"
1 26 GLU 0.239 0.124 12 0 "[ . 1 . 2]"
1 27 THR 0.808 0.081 12 0 "[ . 1 . 2]"
1 28 SER 0.576 0.175 12 0 "[ . 1 . 2]"
1 29 TYR 2.101 0.108 9 0 "[ . 1 . 2]"
1 30 SER 1.927 0.102 11 0 "[ . 1 . 2]"
1 31 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 GLY 0.162 0.053 12 0 "[ . 1 . 2]"
1 34 ILE 1.727 0.148 11 0 "[ . 1 . 2]"
1 35 HIS 1.882 0.148 11 0 "[ . 1 . 2]"
1 37 LYS 0.051 0.030 16 0 "[ . 1 . 2]"
1 38 ILE 0.029 0.029 6 0 "[ . 1 . 2]"
1 40 GLU 1.366 0.109 8 0 "[ . 1 . 2]"
1 41 ALA 1.147 0.103 2 0 "[ . 1 . 2]"
1 43 ASP 0.546 0.109 8 0 "[ . 1 . 2]"
1 63 LEU 0.738 0.122 7 0 "[ . 1 . 2]"
1 64 LYS 0.494 0.226 13 0 "[ . 1 . 2]"
1 67 TYR 0.846 0.211 13 0 "[ . 1 . 2]"
1 69 GLY 0.728 0.116 17 0 "[ . 1 . 2]"
1 71 ASP 0.143 0.051 19 0 "[ . 1 . 2]"
1 72 ILE 2.486 0.226 13 0 "[ . 1 . 2]"
1 73 GLU 0.949 0.143 11 0 "[ . 1 . 2]"
1 74 ARG 0.444 0.081 5 0 "[ . 1 . 2]"
1 75 ILE 2.918 0.211 13 0 "[ . 1 . 2]"
1 76 VAL 2.046 0.112 1 0 "[ . 1 . 2]"
1 77 SER 0.196 0.050 19 0 "[ . 1 . 2]"
1 78 THR 2.233 0.108 9 0 "[ . 1 . 2]"
1 79 LEU 1.195 0.110 13 0 "[ . 1 . 2]"
1 80 GLU 0.140 0.111 8 0 "[ . 1 . 2]"
1 81 ARG 0.673 0.111 8 0 "[ . 1 . 2]"
1 82 HIS 0.898 0.091 4 0 "[ . 1 . 2]"
1 84 GLU 1.418 0.155 14 0 "[ . 1 . 2]"
1 85 VAL 1.238 0.151 11 0 "[ . 1 . 2]"
1 86 GLY 1.235 0.116 15 0 "[ . 1 . 2]"
1 87 ALA 3.751 0.179 9 0 "[ . 1 . 2]"
1 88 LYS 1.238 0.151 11 0 "[ . 1 . 2]"
1 90 LEU 0.894 0.055 9 0 "[ . 1 . 2]"
1 91 GLY 0.074 0.025 4 0 "[ . 1 . 2]"
1 92 ALA 1.832 0.164 8 0 "[ . 1 . 2]"
1 93 LYS 0.276 0.045 18 0 "[ . 1 . 2]"
1 94 LEU 1.128 0.087 20 0 "[ . 1 . 2]"
1 95 ARG 3.256 0.164 8 0 "[ . 1 . 2]"
1 96 ASP 0.382 0.061 8 0 "[ . 1 . 2]"
1 97 ALA 0.121 0.061 8 0 "[ . 1 . 2]"
1 99 ASP 0.764 0.073 18 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 6 LYS QB 1 7 ALA HA 4.880 . 4.880 4.309 3.997 4.832 . 0 0 "[ . 1 . 2]" 1
2 1 7 ALA H 1 7 ALA MB 3.300 . 3.300 2.472 2.286 2.932 . 0 0 "[ . 1 . 2]" 1
3 1 8 GLN HA 1 8 GLN QG 3.350 . 3.350 2.577 2.241 3.367 0.017 10 0 "[ . 1 . 2]" 1
4 1 11 LEU MD2 1 14 PHE QD 3.300 . 3.300 3.091 2.262 3.328 0.028 10 0 "[ . 1 . 2]" 1
5 1 14 PHE HA 1 41 ALA MB 5.000 . 5.000 4.250 2.598 5.024 0.024 6 0 "[ . 1 . 2]" 1
6 1 14 PHE QD 1 41 ALA MB 5.000 . 5.000 3.928 2.125 5.024 0.024 15 0 "[ . 1 . 2]" 1
7 1 14 PHE QR 1 41 ALA MB 5.000 . 5.000 3.778 1.928 4.904 . 0 0 "[ . 1 . 2]" 1
8 1 18 ILE HA 1 18 ILE MG 3.300 . 3.300 2.430 2.102 3.257 . 0 0 "[ . 1 . 2]" 1
9 1 18 ILE MD 1 18 ILE MG 2.500 . 2.500 2.326 1.939 2.624 0.124 12 0 "[ . 1 . 2]" 1
10 1 18 ILE MG 1 21 SER HB3 3.300 . 3.300 3.096 2.182 3.394 0.094 15 0 "[ . 1 . 2]" 1
11 1 18 ILE MG 1 21 SER HB2 3.300 . 3.300 3.122 2.006 3.380 0.080 15 0 "[ . 1 . 2]" 1
12 1 19 ILE HA 1 19 ILE MD 3.300 . 3.300 2.556 2.253 3.322 0.022 4 0 "[ . 1 . 2]" 1
13 1 19 ILE HA 1 19 ILE MG 3.300 . 3.300 3.126 2.418 3.256 . 0 0 "[ . 1 . 2]" 1
14 1 19 ILE MD 1 72 ILE HA 5.000 . 5.000 5.043 5.000 5.098 0.098 19 0 "[ . 1 . 2]" 1
15 1 19 ILE MD 1 20 PHE QD 5.000 . 5.000 4.930 4.346 5.144 0.144 12 0 "[ . 1 . 2]" 1
16 1 19 ILE QG 1 19 ILE MG 2.480 . 2.480 2.102 1.914 2.319 . 0 0 "[ . 1 . 2]" 1
17 1 19 ILE MD 1 29 TYR QD 5.000 . 5.000 4.722 3.875 5.032 0.032 20 0 "[ . 1 . 2]" 1
18 1 19 ILE MD 1 29 TYR QE 3.300 . 3.300 3.038 2.286 3.334 0.034 9 0 "[ . 1 . 2]" 1
19 1 20 PHE HA 1 20 PHE QD 3.300 . 3.300 2.972 2.533 3.672 0.372 6 0 "[ . 1 . 2]" 1
20 1 25 ILE HA 1 25 ILE QG 3.300 . 3.300 2.721 2.247 3.494 0.194 4 0 "[ . 1 . 2]" 1
21 1 25 ILE HA 1 29 TYR QD 5.000 . 5.000 3.043 2.268 4.041 . 0 0 "[ . 1 . 2]" 1
22 1 25 ILE HA 1 29 TYR QE 5.000 . 5.000 3.926 2.335 4.969 . 0 0 "[ . 1 . 2]" 1
23 1 25 ILE HG13 1 29 TYR QE 5.000 . 5.000 3.664 2.312 5.024 0.024 11 0 "[ . 1 . 2]" 1
24 1 25 ILE HG12 1 29 TYR QE 5.000 . 5.000 4.231 2.339 5.030 0.030 12 0 "[ . 1 . 2]" 1
25 1 25 ILE HG13 1 75 ILE HA 5.000 . 5.000 4.661 3.356 5.042 0.042 9 0 "[ . 1 . 2]" 1
26 1 25 ILE HG12 1 75 ILE HA 5.000 . 5.000 4.309 3.516 5.034 0.034 20 0 "[ . 1 . 2]" 1
27 1 25 ILE HG13 1 75 ILE MD 5.000 . 5.000 4.708 3.249 5.077 0.077 13 0 "[ . 1 . 2]" 1
28 1 25 ILE HG12 1 75 ILE MD 5.000 . 5.000 4.388 3.539 5.059 0.059 13 0 "[ . 1 . 2]" 1
29 1 26 GLU HA 1 26 GLU QG 3.190 . 3.190 2.773 2.339 3.314 0.124 12 0 "[ . 1 . 2]" 1
30 1 27 THR HA 1 27 THR MG 2.500 . 2.500 2.356 2.272 2.455 . 0 0 "[ . 1 . 2]" 1
31 1 27 THR HA 1 30 SER HB3 3.300 . 3.300 2.887 2.315 3.378 0.078 3 0 "[ . 1 . 2]" 1
32 1 27 THR HA 1 30 SER HB2 3.300 . 3.300 3.188 2.097 3.381 0.081 12 0 "[ . 1 . 2]" 1
33 1 27 THR HB 1 28 SER HA 5.000 . 5.000 4.205 3.986 4.445 . 0 0 "[ . 1 . 2]" 1
34 1 28 SER HA 1 31 ALA H 5.000 . 5.000 3.742 3.242 4.132 . 0 0 "[ . 1 . 2]" 1
35 1 28 SER HA 1 31 ALA MB 5.000 . 5.000 3.199 2.647 3.957 . 0 0 "[ . 1 . 2]" 1
36 1 18 ILE MG 1 28 SER HA 5.000 . 5.000 4.771 4.095 5.175 0.175 12 0 "[ . 1 . 2]" 1
37 1 18 ILE MG 1 28 SER HB3 3.300 . 3.300 3.174 2.663 3.347 0.047 18 0 "[ . 1 . 2]" 1
38 1 18 ILE MG 1 28 SER HB2 3.300 . 3.300 2.899 2.246 3.330 0.030 10 0 "[ . 1 . 2]" 1
39 1 29 TYR HA 1 29 TYR QD 3.300 . 3.300 2.897 2.306 3.071 . 0 0 "[ . 1 . 2]" 1
40 1 29 TYR HA 1 31 ALA H 5.000 . 5.000 4.124 3.596 4.596 . 0 0 "[ . 1 . 2]" 1
41 1 29 TYR HA 1 34 ILE MD 3.300 . 3.300 2.669 2.021 3.354 0.054 20 0 "[ . 1 . 2]" 1
42 1 29 TYR HB3 1 78 THR MG 3.300 . 3.300 2.192 1.929 2.956 . 0 0 "[ . 1 . 2]" 1
43 1 29 TYR HB2 1 78 THR MG 3.300 . 3.300 2.466 1.978 3.342 0.042 18 0 "[ . 1 . 2]" 1
44 1 29 TYR QB 1 34 ILE MD 4.880 . 4.880 4.006 3.316 4.524 . 0 0 "[ . 1 . 2]" 1
45 1 29 TYR QD 1 75 ILE MG 5.000 . 5.000 3.572 3.042 3.918 . 0 0 "[ . 1 . 2]" 1
46 1 29 TYR QD 1 78 THR MG 3.300 . 3.300 3.263 2.504 3.380 0.080 12 0 "[ . 1 . 2]" 1
47 1 29 TYR QE 1 34 ILE MD 3.300 . 3.300 3.179 2.625 3.344 0.044 8 0 "[ . 1 . 2]" 1
48 1 29 TYR QE 1 75 ILE MG 5.000 . 5.000 2.497 2.141 3.324 . 0 0 "[ . 1 . 2]" 1
49 1 29 TYR QE 1 78 THR MG 5.000 . 5.000 5.002 4.456 5.108 0.108 9 0 "[ . 1 . 2]" 1
50 1 30 SER HA 1 30 SER QB 2.390 . 2.390 2.422 2.384 2.486 0.096 15 0 "[ . 1 . 2]" 1
51 1 30 SER HB3 1 78 THR MG 5.000 . 5.000 4.787 3.666 5.102 0.102 11 0 "[ . 1 . 2]" 1
52 1 30 SER HB2 1 78 THR MG 5.000 . 5.000 3.602 2.309 4.593 . 0 0 "[ . 1 . 2]" 1
53 1 30 SER HA 1 82 HIS HD2 3.300 . 3.300 2.710 2.272 3.326 0.026 16 0 "[ . 1 . 2]" 1
54 1 31 ALA H 1 31 ALA MB 2.500 . 2.500 2.234 2.150 2.350 . 0 0 "[ . 1 . 2]" 1
55 1 32 LYS QB 1 32 LYS QD 3.130 . 3.130 2.170 2.127 2.313 . 0 0 "[ . 1 . 2]" 1
56 1 33 GLY QA 1 87 ALA MB 5.000 . 5.000 4.778 3.837 5.053 0.053 12 0 "[ . 1 . 2]" 1
57 1 34 ILE HA 1 37 LYS QB 4.880 . 4.880 3.523 2.078 4.910 0.030 16 0 "[ . 1 . 2]" 1
58 1 29 TYR HA 1 34 ILE MG 3.300 . 3.300 2.901 2.302 3.302 0.002 20 0 "[ . 1 . 2]" 1
59 1 29 TYR QD 1 34 ILE MG 5.000 . 5.000 3.311 2.597 3.890 . 0 0 "[ . 1 . 2]" 1
60 1 29 TYR QE 1 34 ILE MG 5.000 . 5.000 4.160 3.046 4.987 . 0 0 "[ . 1 . 2]" 1
61 1 34 ILE MG 1 82 HIS HD2 5.000 . 5.000 5.030 4.745 5.091 0.091 4 0 "[ . 1 . 2]" 1
62 1 34 ILE MD 1 35 HIS HA 5.000 . 5.000 4.681 3.345 5.148 0.148 11 0 "[ . 1 . 2]" 1
63 1 29 TYR QD 1 34 ILE MD 5.000 . 5.000 3.093 2.567 3.516 . 0 0 "[ . 1 . 2]" 1
64 1 35 HIS HB3 1 87 ALA HA 2.800 . 2.800 2.712 2.080 2.881 0.081 11 0 "[ . 1 . 2]" 1
65 1 35 HIS HB3 1 87 ALA MB 2.900 . 2.900 2.582 1.923 2.937 0.037 8 0 "[ . 1 . 2]" 1
66 1 35 HIS HB2 1 87 ALA HA 2.800 . 2.800 2.600 2.096 2.900 0.100 9 0 "[ . 1 . 2]" 1
67 1 35 HIS HB2 1 87 ALA MB 2.900 . 2.900 2.312 1.970 2.991 0.091 2 0 "[ . 1 . 2]" 1
68 1 35 HIS QB 1 90 LEU QD 3.300 . 3.300 2.898 2.209 3.355 0.055 8 0 "[ . 1 . 2]" 1
69 1 35 HIS HD2 1 86 GLY HA3 5.000 . 5.000 4.665 3.776 5.034 0.034 9 0 "[ . 1 . 2]" 1
70 1 35 HIS HD2 1 86 GLY HA2 5.000 . 5.000 4.571 3.866 5.006 0.006 8 0 "[ . 1 . 2]" 1
71 1 37 LYS QE 1 37 LYS QG 3.130 . 3.130 2.241 2.106 2.536 . 0 0 "[ . 1 . 2]" 1
72 1 38 ILE HA 1 41 ALA MB 5.000 . 5.000 3.970 2.260 5.029 0.029 6 0 "[ . 1 . 2]" 1
73 1 40 GLU HA 1 43 ASP HB3 3.300 . 3.300 3.220 2.493 3.409 0.109 8 0 "[ . 1 . 2]" 1
74 1 40 GLU HA 1 43 ASP HB2 3.300 . 3.300 3.106 2.250 3.325 0.025 19 0 "[ . 1 . 2]" 1
75 1 40 GLU HG3 1 41 ALA H 5.000 . 5.000 4.772 3.693 5.103 0.103 2 0 "[ . 1 . 2]" 1
76 1 40 GLU HG2 1 41 ALA H 5.000 . 5.000 4.679 3.750 5.052 0.052 6 0 "[ . 1 . 2]" 1
77 1 40 GLU QB 1 41 ALA H 3.300 . 3.300 2.618 1.707 3.003 0.093 16 0 "[ . 1 . 2]" 1
78 1 40 GLU QB 1 41 ALA HA 4.880 . 4.880 3.934 3.753 4.049 . 0 0 "[ . 1 . 2]" 1
79 1 41 ALA H 1 41 ALA MB 2.900 . 2.900 2.340 2.186 2.895 . 0 0 "[ . 1 . 2]" 1
80 1 40 GLU HB3 1 41 ALA MB 5.000 . 5.000 3.957 3.655 4.534 . 0 0 "[ . 1 . 2]" 1
81 1 14 PHE HB3 1 41 ALA MB 5.000 . 5.000 3.798 2.872 5.038 0.038 18 0 "[ . 1 . 2]" 1
82 1 14 PHE HB2 1 41 ALA MB 5.000 . 5.000 4.358 2.593 5.041 0.041 17 0 "[ . 1 . 2]" 1
83 1 63 LEU HA 1 63 LEU MD2 3.300 . 3.300 2.656 2.346 3.422 0.122 7 0 "[ . 1 . 2]" 1
84 1 63 LEU HA 1 67 TYR QD 5.000 . 5.000 3.604 2.302 5.008 0.008 16 0 "[ . 1 . 2]" 1
85 1 63 LEU HA 1 72 ILE QG 5.000 . 5.000 4.614 3.816 5.057 0.057 13 0 "[ . 1 . 2]" 1
86 1 63 LEU HA 1 72 ILE MD 5.000 . 5.000 4.434 3.143 5.045 0.045 7 0 "[ . 1 . 2]" 1
87 1 63 LEU MD1 1 75 ILE MD 3.300 . 3.300 2.936 2.127 3.359 0.059 14 0 "[ . 1 . 2]" 1
88 1 63 LEU MD1 1 75 ILE MG 5.000 . 5.000 3.779 2.621 4.475 . 0 0 "[ . 1 . 2]" 1
89 1 63 LEU MD2 1 67 TYR QD 3.300 . 3.300 2.810 2.178 3.372 0.072 13 0 "[ . 1 . 2]" 1
90 1 63 LEU MD2 1 67 TYR QE 5.000 . 5.000 2.939 2.004 3.805 . 0 0 "[ . 1 . 2]" 1
91 1 63 LEU MD2 1 75 ILE MD 3.300 . 3.300 2.533 1.961 3.317 0.017 14 0 "[ . 1 . 2]" 1
92 1 64 LYS HA 1 72 ILE MD 3.300 . 3.300 3.061 2.206 3.526 0.226 13 0 "[ . 1 . 2]" 1
93 1 67 TYR HB3 1 72 ILE MD 5.000 . 5.000 2.830 2.076 4.338 . 0 0 "[ . 1 . 2]" 1
94 1 67 TYR HB2 1 72 ILE MD 5.000 . 5.000 3.002 2.129 4.906 . 0 0 "[ . 1 . 2]" 1
95 1 67 TYR HB3 1 72 ILE QG 5.000 . 5.000 3.145 2.222 5.000 0.000 7 0 "[ . 1 . 2]" 1
96 1 67 TYR HB2 1 72 ILE QG 5.000 . 5.000 3.692 2.197 5.123 0.123 5 0 "[ . 1 . 2]" 1
97 1 67 TYR QD 1 75 ILE MD 5.000 . 5.000 3.546 2.331 4.324 . 0 0 "[ . 1 . 2]" 1
98 1 67 TYR QE 1 75 ILE MD 3.300 . 3.300 3.239 2.129 3.511 0.211 13 0 "[ . 1 . 2]" 1
99 1 69 GLY HA3 1 72 ILE HB 5.000 . 5.000 4.981 4.281 5.116 0.116 17 0 "[ . 1 . 2]" 1
100 1 69 GLY QA 1 72 ILE MD 5.000 . 5.000 2.798 2.051 5.072 0.072 5 0 "[ . 1 . 2]" 1
101 1 69 GLY HA2 1 72 ILE HB 5.000 . 5.000 3.896 3.379 5.069 0.069 13 0 "[ . 1 . 2]" 1
102 1 71 ASP HA 1 74 ARG H 5.000 . 5.000 3.794 3.358 4.111 . 0 0 "[ . 1 . 2]" 1
103 1 71 ASP HA 1 74 ARG HB3 5.000 . 5.000 4.609 3.817 5.031 0.031 12 0 "[ . 1 . 2]" 1
104 1 71 ASP HA 1 74 ARG HB2 5.000 . 5.000 3.334 2.613 5.051 0.051 19 0 "[ . 1 . 2]" 1
105 1 71 ASP QB 1 75 ILE MD 4.880 . 4.880 3.435 2.961 3.935 . 0 0 "[ . 1 . 2]" 1
106 1 72 ILE HA 1 72 ILE MG 3.300 . 3.300 2.465 2.308 2.752 . 0 0 "[ . 1 . 2]" 1
107 1 72 ILE HA 1 75 ILE HB 5.000 . 5.000 3.066 2.662 3.425 . 0 0 "[ . 1 . 2]" 1
108 1 72 ILE HA 1 75 ILE MG 5.000 . 5.000 4.291 3.889 4.719 . 0 0 "[ . 1 . 2]" 1
109 1 72 ILE HA 1 75 ILE MD 3.300 . 3.300 2.116 1.972 2.241 . 0 0 "[ . 1 . 2]" 1
110 1 72 ILE MD 1 75 ILE MD 5.000 . 5.000 4.254 2.635 4.876 . 0 0 "[ . 1 . 2]" 1
111 1 73 GLU HA 1 73 GLU QB 2.390 . 2.390 2.375 2.166 2.433 0.043 14 0 "[ . 1 . 2]" 1
112 1 73 GLU HA 1 73 GLU QG 3.190 . 3.190 2.544 2.314 3.333 0.143 11 0 "[ . 1 . 2]" 1
113 1 73 GLU HB3 1 74 ARG H 5.000 . 5.000 3.490 2.776 4.162 . 0 0 "[ . 1 . 2]" 1
114 1 73 GLU HB2 1 74 ARG H 5.000 . 5.000 2.787 2.367 3.970 . 0 0 "[ . 1 . 2]" 1
115 1 73 GLU HG3 1 74 ARG H 5.000 . 5.000 4.288 2.025 5.081 0.081 5 0 "[ . 1 . 2]" 1
116 1 73 GLU HG2 1 74 ARG H 5.000 . 5.000 4.504 2.359 5.054 0.054 17 0 "[ . 1 . 2]" 1
117 1 74 ARG H 1 74 ARG QD 5.000 . 5.000 2.919 1.989 3.826 . 0 0 "[ . 1 . 2]" 1
118 1 75 ILE HA 1 75 ILE MG 3.300 . 3.300 2.408 2.267 2.502 . 0 0 "[ . 1 . 2]" 1
119 1 75 ILE HA 1 78 THR HB 3.300 . 3.300 3.226 2.752 3.365 0.065 10 0 "[ . 1 . 2]" 1
120 1 75 ILE HB 1 75 ILE MD 3.300 . 3.300 2.289 2.219 2.361 . 0 0 "[ . 1 . 2]" 1
121 1 75 ILE HB 1 94 LEU MD1 5.000 . 5.000 3.327 2.985 3.601 . 0 0 "[ . 1 . 2]" 1
122 1 75 ILE HB 1 94 LEU MD2 5.000 . 5.000 4.290 2.362 5.007 0.007 8 0 "[ . 1 . 2]" 1
123 1 75 ILE MD 1 94 LEU MD1 3.300 . 3.300 3.354 3.315 3.387 0.087 20 0 "[ . 1 . 2]" 1
124 1 75 ILE MD 1 75 ILE MG 2.500 . 2.500 2.238 2.105 2.503 0.003 17 0 "[ . 1 . 2]" 1
125 1 75 ILE MG 1 76 VAL HA 5.000 . 5.000 3.425 3.200 3.639 . 0 0 "[ . 1 . 2]" 1
126 1 75 ILE MG 1 76 VAL MG1 5.000 . 5.000 3.503 3.123 3.816 . 0 0 "[ . 1 . 2]" 1
127 1 75 ILE MG 1 79 LEU MD1 3.300 . 3.300 2.224 1.917 3.199 . 0 0 "[ . 1 . 2]" 1
128 1 75 ILE MG 1 79 LEU MD2 5.000 . 5.000 3.912 3.323 5.038 0.038 12 0 "[ . 1 . 2]" 1
129 1 75 ILE MG 1 94 LEU MD1 3.300 . 3.300 2.282 1.923 2.961 . 0 0 "[ . 1 . 2]" 1
130 1 76 VAL HA 1 76 VAL MG1 3.300 . 3.300 2.265 2.226 2.295 . 0 0 "[ . 1 . 2]" 1
131 1 76 VAL HA 1 76 VAL MG2 3.300 . 3.300 3.227 3.210 3.240 . 0 0 "[ . 1 . 2]" 1
132 1 76 VAL HA 1 79 LEU HB3 5.000 . 5.000 4.453 2.977 5.032 0.032 7 0 "[ . 1 . 2]" 1
133 1 76 VAL HA 1 79 LEU HB2 5.000 . 5.000 3.212 2.908 3.584 . 0 0 "[ . 1 . 2]" 1
134 1 76 VAL HA 1 79 LEU MD2 5.000 . 5.000 4.810 4.312 5.073 0.073 18 0 "[ . 1 . 2]" 1
135 1 76 VAL HA 1 94 LEU MD1 5.000 . 5.000 3.999 3.198 4.413 . 0 0 "[ . 1 . 2]" 1
136 1 76 VAL HA 1 95 ARG H 5.000 . 5.000 5.048 4.898 5.112 0.112 1 0 "[ . 1 . 2]" 1
137 1 76 VAL MG1 1 95 ARG H 3.300 . 3.300 2.612 2.285 3.406 0.106 15 0 "[ . 1 . 2]" 1
138 1 76 VAL MG1 1 95 ARG HA 2.500 . 2.500 2.402 2.163 2.574 0.074 4 0 "[ . 1 . 2]" 1
139 1 76 VAL MG2 1 77 SER QB 3.450 . 3.450 3.174 2.924 3.500 0.050 19 0 "[ . 1 . 2]" 1
140 1 76 VAL MG2 1 95 ARG HA 5.000 . 5.000 3.581 2.968 4.544 . 0 0 "[ . 1 . 2]" 1
141 1 78 THR HA 1 81 ARG H 5.000 . 5.000 3.841 3.510 4.076 . 0 0 "[ . 1 . 2]" 1
142 1 78 THR HA 1 81 ARG HB3 3.300 . 3.300 3.067 2.426 3.363 0.063 12 0 "[ . 1 . 2]" 1
143 1 78 THR HA 1 81 ARG HB2 3.300 . 3.300 2.832 2.253 3.338 0.038 8 0 "[ . 1 . 2]" 1
144 1 78 THR HA 1 81 ARG QG 4.880 . 4.880 3.826 3.047 4.854 . 0 0 "[ . 1 . 2]" 1
145 1 78 THR MG 1 81 ARG H 5.000 . 5.000 4.783 4.674 5.007 0.007 8 0 "[ . 1 . 2]" 1
146 1 79 LEU QB 1 91 GLY QA 3.300 . 3.300 2.490 2.054 2.935 . 0 0 "[ . 1 . 2]" 1
147 1 79 LEU QB 1 79 LEU MD1 3.190 . 3.190 2.092 2.054 2.144 . 0 0 "[ . 1 . 2]" 1
148 1 79 LEU QB 1 84 GLU QG 4.750 . 4.750 4.683 4.032 4.860 0.110 13 0 "[ . 1 . 2]" 1
149 1 79 LEU MD1 1 91 GLY HA3 3.300 . 3.300 2.542 2.053 3.325 0.025 4 0 "[ . 1 . 2]" 1
150 1 79 LEU MD1 1 91 GLY HA2 3.300 . 3.300 2.374 2.037 3.324 0.024 8 0 "[ . 1 . 2]" 1
151 1 79 LEU MD2 1 91 GLY HA3 5.000 . 5.000 2.971 2.166 4.379 . 0 0 "[ . 1 . 2]" 1
152 1 79 LEU MD2 1 91 GLY HA2 5.000 . 5.000 3.596 2.422 4.774 . 0 0 "[ . 1 . 2]" 1
153 1 80 GLU HA 1 81 ARG H 3.300 . 3.300 3.175 3.039 3.411 0.111 8 0 "[ . 1 . 2]" 1
154 1 80 GLU QG 1 81 ARG H 4.880 . 4.880 4.337 3.020 4.609 . 0 0 "[ . 1 . 2]" 1
155 1 81 ARG H 1 81 ARG HA 2.900 . 2.900 2.901 2.836 2.943 0.043 11 0 "[ . 1 . 2]" 1
156 1 81 ARG H 1 81 ARG HG3 5.000 . 5.000 4.635 4.467 4.849 . 0 0 "[ . 1 . 2]" 1
157 1 81 ARG H 1 81 ARG HG2 5.000 . 5.000 4.468 4.355 4.584 . 0 0 "[ . 1 . 2]" 1
158 1 81 ARG H 1 81 ARG QB 2.850 . 2.850 2.309 2.219 2.458 . 0 0 "[ . 1 . 2]" 1
159 1 81 ARG H 1 81 ARG QD 4.880 . 4.880 4.366 4.127 4.820 . 0 0 "[ . 1 . 2]" 1
160 1 81 ARG HA 1 81 ARG QD 4.880 . 4.880 3.465 3.268 4.142 . 0 0 "[ . 1 . 2]" 1
161 1 82 HIS HA 1 82 HIS HD2 5.000 . 5.000 4.612 3.764 4.933 . 0 0 "[ . 1 . 2]" 1
162 1 84 GLU HA 1 84 GLU QG 3.300 . 3.300 2.983 2.381 3.455 0.155 14 0 "[ . 1 . 2]" 1
163 1 84 GLU HA 1 85 VAL MG2 5.000 . 5.000 3.441 3.302 3.687 . 0 0 "[ . 1 . 2]" 1
164 1 85 VAL HA 1 85 VAL MG1 3.300 . 3.300 2.269 2.157 2.339 . 0 0 "[ . 1 . 2]" 1
165 1 85 VAL HA 1 85 VAL MG2 3.300 . 3.300 2.770 2.540 3.228 . 0 0 "[ . 1 . 2]" 1
166 1 85 VAL HA 1 88 LYS HB3 3.300 . 3.300 2.765 2.020 3.420 0.120 6 0 "[ . 1 . 2]" 1
167 1 85 VAL HA 1 88 LYS HB2 3.300 . 3.300 2.800 2.124 3.451 0.151 11 0 "[ . 1 . 2]" 1
168 1 85 VAL HA 1 88 LYS QD 3.450 . 3.450 3.108 2.121 3.495 0.045 8 0 "[ . 1 . 2]" 1
169 1 86 GLY QA 1 87 ALA H 2.780 . 2.780 2.823 2.554 2.896 0.116 15 0 "[ . 1 . 2]" 1
170 1 87 ALA H 1 87 ALA MB 2.500 . 2.500 2.470 2.217 2.679 0.179 9 0 "[ . 1 . 2]" 1
171 1 87 ALA HA 1 90 LEU HB3 3.300 . 3.300 3.148 2.620 3.346 0.046 11 0 "[ . 1 . 2]" 1
172 1 87 ALA HA 1 90 LEU HB2 3.300 . 3.300 3.330 3.308 3.355 0.055 9 0 "[ . 1 . 2]" 1
173 1 91 GLY HA3 1 94 LEU MD1 5.000 . 5.000 4.059 3.500 4.792 . 0 0 "[ . 1 . 2]" 1
174 1 91 GLY HA2 1 94 LEU MD1 5.000 . 5.000 2.546 2.078 3.617 . 0 0 "[ . 1 . 2]" 1
175 1 91 GLY QA 1 92 ALA H 3.040 . 3.040 2.665 2.517 2.878 . 0 0 "[ . 1 . 2]" 1
176 1 91 GLY QA 1 94 LEU QB 2.900 . 2.900 2.810 2.509 2.905 0.005 9 0 "[ . 1 . 2]" 1
177 1 92 ALA H 1 92 ALA MB 3.500 . 3.500 2.235 2.209 2.358 . 0 0 "[ . 1 . 2]" 1
178 1 92 ALA HA 1 95 ARG H 3.300 . 3.300 3.392 3.331 3.464 0.164 8 0 "[ . 1 . 2]" 1
179 1 92 ALA HA 1 95 ARG QB 5.000 . 5.000 3.095 2.559 4.212 . 0 0 "[ . 1 . 2]" 1
180 1 93 LYS HA 1 96 ASP HB3 3.300 . 3.300 2.876 2.349 3.345 0.045 18 0 "[ . 1 . 2]" 1
181 1 93 LYS HA 1 96 ASP HB2 3.300 . 3.300 2.950 2.261 3.337 0.037 10 0 "[ . 1 . 2]" 1
182 1 94 LEU HA 1 94 LEU MD2 2.900 . 2.900 2.357 2.251 2.890 . 0 0 "[ . 1 . 2]" 1
183 1 94 LEU HA 1 97 ALA MB 5.000 . 5.000 3.399 2.404 5.015 0.015 5 0 "[ . 1 . 2]" 1
184 1 95 ARG H 1 95 ARG QB 3.500 . 3.500 2.351 2.171 2.891 . 0 0 "[ . 1 . 2]" 1
185 1 95 ARG H 1 95 ARG QG 4.880 . 4.880 3.474 1.841 3.988 . 0 0 "[ . 1 . 2]" 1
186 1 96 ASP HA 1 97 ALA H 3.300 . 3.300 3.114 2.746 3.361 0.061 8 0 "[ . 1 . 2]" 1
187 1 97 ALA H 1 97 ALA MB 2.500 . 2.500 2.274 2.251 2.307 . 0 0 "[ . 1 . 2]" 1
188 1 99 ASP HA 1 99 ASP QB 2.390 . 2.390 2.417 2.163 2.463 0.073 18 0 "[ . 1 . 2]" 1
189 1 25 ILE QG 1 25 ILE MG 3.190 . 3.190 2.166 2.027 2.503 . 0 0 "[ . 1 . 2]" 1
190 1 25 ILE QG 1 29 TYR QD 5.000 . 5.000 3.372 2.299 4.400 . 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 18
_Distance_constraint_stats_list.Viol_count 88
_Distance_constraint_stats_list.Viol_total 67.880
_Distance_constraint_stats_list.Viol_max 0.119
_Distance_constraint_stats_list.Viol_rms 0.0214
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0094
_Distance_constraint_stats_list.Viol_average_violations_only 0.0386
_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 26 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 THR 1.155 0.111 19 0 "[ . 1 . 2]"
1 30 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 ALA 1.155 0.111 19 0 "[ . 1 . 2]"
1 70 PRO 0.746 0.086 13 0 "[ . 1 . 2]"
1 72 ILE 0.178 0.042 16 0 "[ . 1 . 2]"
1 73 GLU 0.080 0.033 1 0 "[ . 1 . 2]"
1 74 ARG 0.746 0.086 13 0 "[ . 1 . 2]"
1 75 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 76 VAL 0.209 0.042 16 0 "[ . 1 . 2]"
1 77 SER 0.080 0.033 1 0 "[ . 1 . 2]"
1 78 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 79 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 80 GLU 0.032 0.017 3 0 "[ . 1 . 2]"
1 84 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 87 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 88 LYS 1.022 0.119 3 0 "[ . 1 . 2]"
1 89 ASP 0.000 0.000 10 0 "[ . 1 . 2]"
1 90 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 91 GLY 0.181 0.059 8 0 "[ . 1 . 2]"
1 92 ALA 1.022 0.119 3 0 "[ . 1 . 2]"
1 93 LYS 0.000 0.000 10 0 "[ . 1 . 2]"
1 94 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 95 ARG 0.181 0.059 8 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 26 GLU O 1 30 SER N 2.800 2.400 3.300 2.856 2.558 3.159 . 0 0 "[ . 1 . 2]" 2
2 1 27 THR O 1 31 ALA H 1.800 . 2.300 2.335 1.897 2.411 0.111 19 0 "[ . 1 . 2]" 2
3 1 27 THR O 1 31 ALA N 2.800 2.400 3.300 3.113 2.789 3.305 0.005 18 0 "[ . 1 . 2]" 2
4 1 70 PRO O 1 74 ARG H 1.800 . 2.300 2.336 2.307 2.386 0.086 13 0 "[ . 1 . 2]" 2
5 1 70 PRO O 1 74 ARG N 2.800 2.400 3.300 3.238 2.987 3.310 0.010 19 0 "[ . 1 . 2]" 2
6 1 72 ILE O 1 76 VAL N 2.800 2.400 3.300 3.253 2.961 3.342 0.042 16 0 "[ . 1 . 2]" 2
7 1 73 GLU O 1 77 SER N 2.800 2.400 3.300 3.165 2.723 3.333 0.033 1 0 "[ . 1 . 2]" 2
8 1 74 ARG O 1 78 THR N 2.800 2.400 3.300 3.062 2.792 3.294 . 0 0 "[ . 1 . 2]" 2
9 1 75 ILE O 1 79 LEU N 2.800 2.400 3.300 3.159 2.982 3.298 . 0 0 "[ . 1 . 2]" 2
10 1 76 VAL O 1 80 GLU N 2.800 2.400 3.300 3.144 2.882 3.317 0.017 3 0 "[ . 1 . 2]" 2
11 1 84 GLU O 1 88 LYS N 2.800 2.400 3.300 2.830 2.718 3.005 . 0 0 "[ . 1 . 2]" 2
12 1 87 ALA O 1 91 GLY N 2.800 2.400 3.300 3.056 2.725 3.282 . 0 0 "[ . 1 . 2]" 2
13 1 88 LYS O 1 92 ALA H 1.800 . 2.300 2.348 2.309 2.419 0.119 3 0 "[ . 1 . 2]" 2
14 1 88 LYS O 1 92 ALA N 2.800 2.400 3.300 3.245 3.112 3.321 0.021 19 0 "[ . 1 . 2]" 2
15 1 89 ASP O 1 93 LYS N 2.800 2.400 3.300 3.193 2.914 3.300 0.000 10 0 "[ . 1 . 2]" 2
16 1 90 LEU O 1 94 LEU N 2.800 2.400 3.300 3.191 3.047 3.287 . 0 0 "[ . 1 . 2]" 2
17 1 91 GLY O 1 95 ARG H 1.800 . 2.300 2.210 1.999 2.359 0.059 8 0 "[ . 1 . 2]" 2
18 1 91 GLY O 1 95 ARG N 2.800 2.400 3.300 3.070 2.873 3.294 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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