NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
385232 |
1kvj   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1kvj
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 187
_Distance_constraint_stats_list.Viol_count 346
_Distance_constraint_stats_list.Viol_total 560.526
_Distance_constraint_stats_list.Viol_max 0.530
_Distance_constraint_stats_list.Viol_rms 0.0779
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0300
_Distance_constraint_stats_list.Viol_average_violations_only 0.1620
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 ASP 0.000 0.000 . 0 "[ . 1]"
1 4 SER 0.000 0.000 . 0 "[ . 1]"
1 5 MET 0.000 0.000 . 0 "[ . 1]"
1 6 GLY 0.000 0.000 . 0 "[ . 1]"
1 7 VAL 0.000 0.000 . 0 "[ . 1]"
1 8 ASN 0.000 0.000 . 0 "[ . 1]"
1 9 SER 0.000 0.000 . 0 "[ . 1]"
1 10 VAL 0.000 0.000 . 0 "[ . 1]"
1 11 THR 0.000 0.000 . 0 "[ . 1]"
1 12 ILE 0.000 0.000 . 0 "[ . 1]"
1 13 SER 0.383 0.198 3 0 "[ . 1]"
1 14 VAL 0.410 0.151 5 0 "[ . 1]"
1 15 GLU 0.334 0.112 2 0 "[ . 1]"
1 16 GLY 0.000 0.000 . 0 "[ . 1]"
1 17 MET 1.143 0.207 4 0 "[ . 1]"
1 18 THR 1.127 0.266 4 0 "[ . 1]"
1 19 CYS 2.503 0.340 1 0 "[ . 1]"
1 20 ASN 0.746 0.142 6 0 "[ . 1]"
1 21 SER 1.321 0.218 7 0 "[ . 1]"
1 22 CYS 2.126 0.340 1 0 "[ . 1]"
1 23 VAL 2.807 0.361 7 0 "[ . 1]"
1 24 TRP 2.868 0.218 7 0 "[ . 1]"
1 25 THR 4.734 0.361 7 0 "[ . 1]"
1 26 ILE 3.429 0.382 1 0 "[ . 1]"
1 27 GLU 3.302 0.418 7 0 "[ . 1]"
1 28 GLN 3.219 0.382 1 0 "[ . 1]"
1 29 GLN 3.302 0.418 7 0 "[ . 1]"
1 30 ILE 0.108 0.060 7 0 "[ . 1]"
1 31 GLY 0.000 0.000 . 0 "[ . 1]"
1 32 LYS 0.000 0.000 . 0 "[ . 1]"
1 33 VAL 0.435 0.104 3 0 "[ . 1]"
1 34 ASN 0.327 0.104 3 0 "[ . 1]"
1 35 GLY 0.734 0.111 6 0 "[ . 1]"
1 36 VAL 1.691 0.145 2 0 "[ . 1]"
1 37 HIS 1.407 0.149 3 0 "[ . 1]"
1 38 HIS 0.796 0.247 8 0 "[ . 1]"
1 39 ILE 0.148 0.148 3 0 "[ . 1]"
1 40 LYS 0.506 0.117 3 0 "[ . 1]"
1 41 VAL 0.403 0.098 8 0 "[ . 1]"
1 42 SER 1.589 0.290 1 0 "[ . 1]"
1 43 LEU 1.633 0.290 1 0 "[ . 1]"
1 44 GLU 4.216 0.287 8 0 "[ . 1]"
1 45 GLU 1.984 0.234 8 0 "[ . 1]"
1 46 LYS 2.202 0.287 8 0 "[ . 1]"
1 47 ASN 0.339 0.144 2 0 "[ . 1]"
1 48 ALA 0.394 0.098 8 0 "[ . 1]"
1 49 THR 0.506 0.117 3 0 "[ . 1]"
1 51 ILE 5.199 0.368 3 0 "[ . 1]"
1 52 TYR 2.497 0.360 1 0 "[ . 1]"
1 53 ASP 0.000 0.000 . 0 "[ . 1]"
1 55 LYS 0.399 0.211 4 0 "[ . 1]"
1 56 LEU 0.000 0.000 . 0 "[ . 1]"
1 57 GLN 0.000 0.000 . 0 "[ . 1]"
1 58 THR 0.516 0.124 9 0 "[ . 1]"
1 60 LYS 1.832 0.242 9 0 "[ . 1]"
1 61 THR 3.483 0.440 3 0 "[ . 1]"
1 62 LEU 5.006 0.346 7 0 "[ . 1]"
1 63 GLN 5.800 0.440 3 0 "[ . 1]"
1 64 GLU 3.824 0.346 7 0 "[ . 1]"
1 65 ALA 7.221 0.367 5 0 "[ . 1]"
1 66 ILE 2.624 0.277 6 0 "[ . 1]"
1 67 ASP 2.905 0.367 5 0 "[ . 1]"
1 68 ASP 2.247 0.277 6 0 "[ . 1]"
1 69 MET 0.377 0.116 5 0 "[ . 1]"
1 70 GLY 0.374 0.135 6 0 "[ . 1]"
1 71 PHE 0.981 0.155 6 0 "[ . 1]"
1 72 ASP 0.000 0.000 . 0 "[ . 1]"
1 74 VAL 2.193 0.530 6 1 "[ .+ 1]"
1 75 ILE 5.649 0.530 6 1 "[ .+ 1]"
1 76 HIS 2.042 0.292 2 0 "[ . 1]"
1 77 ASN 0.000 0.000 . 0 "[ . 1]"
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 65 ALA H 1 65 ALA HA 2.810 . 3.300 2.967 2.947 2.984 . 0 0 "[ . 1]" 1
2 1 37 HIS H 1 51 ILE MD 3.150 . 4.300 1.941 1.751 2.114 0.149 3 0 "[ . 1]" 1
3 1 38 HIS H 1 51 ILE MD 2.830 . 4.300 2.664 1.653 3.233 0.247 8 0 "[ . 1]" 1
4 1 51 ILE MD 1 52 TYR H 2.960 . 4.300 2.588 2.199 3.590 . 0 0 "[ . 1]" 1
5 1 40 LYS H 1 49 THR MG 3.280 . 4.300 3.261 2.953 3.503 . 0 0 "[ . 1]" 1
6 1 55 LYS QG 1 56 LEU H 3.000 . 4.300 2.425 1.933 3.497 . 0 0 "[ . 1]" 1
7 1 19 CYS H 1 22 CYS H 3.260 . 3.300 3.402 3.038 3.640 0.340 1 0 "[ . 1]" 1
8 1 20 ASN H 1 22 CYS H 3.150 . 4.300 4.375 4.322 4.442 0.142 6 0 "[ . 1]" 1
9 1 63 GLN H 1 63 GLN QB 2.900 . 4.300 2.153 2.019 2.245 . 0 0 "[ . 1]" 1
10 1 63 GLN H 1 63 GLN QG 2.800 . 4.300 3.715 2.807 3.963 . 0 0 "[ . 1]" 1
11 1 57 GLN QG 1 58 THR H 2.990 . 4.300 3.382 2.233 4.003 . 0 0 "[ . 1]" 1
12 1 36 VAL QG 1 38 HIS H 2.830 . 4.300 2.417 2.182 2.688 . 0 0 "[ . 1]" 1
13 1 34 ASN H 1 36 VAL MG2 3.170 . 4.300 3.258 2.976 3.332 . 0 0 "[ . 1]" 1
14 1 74 VAL H 1 74 VAL QG 3.100 . 4.300 2.687 2.121 3.260 . 0 0 "[ . 1]" 1
15 1 75 ILE H 1 75 ILE HB 2.810 . 3.300 3.057 1.970 3.508 0.208 4 0 "[ . 1]" 1
16 1 75 ILE H 1 75 ILE MD 2.820 . 4.300 3.330 2.239 3.692 . 0 0 "[ . 1]" 1
17 1 76 HIS H 1 76 HIS HA 2.900 . 3.300 3.001 2.990 3.009 . 0 0 "[ . 1]" 1
18 1 36 VAL QG 1 37 HIS H 3.150 . 4.300 3.264 3.153 3.335 . 0 0 "[ . 1]" 1
19 1 72 ASP H 1 72 ASP QB 2.920 . 4.300 2.191 1.949 2.514 . 0 0 "[ . 1]" 1
20 1 19 CYS H 1 43 LEU QD 3.060 . 4.300 2.690 2.317 2.911 . 0 0 "[ . 1]" 1
21 1 70 GLY H 1 70 GLY HA3 3.000 . 3.300 3.002 2.994 3.009 . 0 0 "[ . 1]" 1
22 1 70 GLY H 1 70 GLY HA2 2.870 . 3.300 2.514 2.462 2.548 . 0 0 "[ . 1]" 1
23 1 41 VAL QG 1 42 SER H 2.990 . 4.300 2.060 1.890 2.254 0.010 3 0 "[ . 1]" 1
24 1 31 GLY H 1 39 ILE MD 3.200 . 4.300 3.248 2.465 3.535 . 0 0 "[ . 1]" 1
25 1 71 PHE H 1 71 PHE QB 3.160 . 4.300 2.510 2.422 2.605 . 0 0 "[ . 1]" 1
26 1 39 ILE MD 1 40 LYS H 3.280 . 4.300 3.140 2.747 3.460 . 0 0 "[ . 1]" 1
27 1 22 CYS H 1 24 TRP H 3.110 . 4.300 3.685 3.595 3.786 . 0 0 "[ . 1]" 1
28 1 64 GLU H 1 66 ILE H 3.080 . 4.300 3.674 3.611 3.731 . 0 0 "[ . 1]" 1
29 1 51 ILE H 1 51 ILE HB 3.160 . 3.300 3.393 2.967 3.668 0.368 3 0 "[ . 1]" 1
30 1 51 ILE H 1 51 ILE MD 3.110 . 4.310 3.362 1.697 3.706 0.203 8 0 "[ . 1]" 1
31 1 62 LEU H 1 64 GLU H 2.880 . 3.300 3.562 3.487 3.646 0.346 7 0 "[ . 1]" 1
32 1 63 GLN H 1 65 ALA H 3.000 . 3.300 3.556 3.518 3.614 0.314 5 0 "[ . 1]" 1
33 1 52 TYR H 1 52 TYR HD1 3.050 . 3.300 2.398 2.190 2.861 . 0 0 "[ . 1]" 1
34 1 65 ALA H 1 67 ASP H 3.110 . 3.300 3.591 3.512 3.667 0.367 5 0 "[ . 1]" 1
35 1 45 GLU H 1 45 GLU QB 2.940 . 4.300 2.257 2.069 2.535 . 0 0 "[ . 1]" 1
36 1 45 GLU H 1 45 GLU QG 2.890 . 4.300 3.179 2.341 3.918 . 0 0 "[ . 1]" 1
37 1 46 LYS H 1 46 LYS QB 3.050 . 4.300 2.991 2.664 3.369 . 0 0 "[ . 1]" 1
38 1 46 LYS H 1 46 LYS QD 2.950 . 4.300 2.689 2.219 3.139 . 0 0 "[ . 1]" 1
39 1 48 ALA H 1 48 ALA MB 2.940 . 4.300 2.511 2.381 2.693 . 0 0 "[ . 1]" 1
40 1 66 ILE H 1 68 ASP H 2.890 . 3.300 3.525 3.468 3.577 0.277 6 0 "[ . 1]" 1
41 1 11 THR HA 1 11 THR HB 2.890 . 3.300 3.028 3.014 3.038 . 0 0 "[ . 1]" 1
42 1 53 ASP H 1 53 ASP HA 2.840 . 3.300 2.936 2.899 2.960 . 0 0 "[ . 1]" 1
43 1 57 GLN H 1 57 GLN QG 2.940 . 4.300 3.695 3.364 4.022 . 0 0 "[ . 1]" 1
44 1 58 THR H 1 58 THR MG 2.940 . 4.300 2.749 2.362 3.158 . 0 0 "[ . 1]" 1
45 1 60 LYS H 1 60 LYS HA 2.970 . 3.300 2.945 2.925 2.965 . 0 0 "[ . 1]" 1
46 1 26 ILE H 1 28 GLN H 3.280 . 3.300 3.622 3.558 3.682 0.382 1 0 "[ . 1]" 1
47 1 61 THR H 1 61 THR HA 2.980 . 3.300 2.940 2.888 2.966 . 0 0 "[ . 1]" 1
48 1 23 VAL H 1 25 THR H 3.080 . 3.300 3.578 3.518 3.661 0.361 7 0 "[ . 1]" 1
49 1 27 GLU H 1 29 GLN H 3.160 . 3.300 3.630 3.585 3.718 0.418 7 0 "[ . 1]" 1
50 1 53 ASP H 1 53 ASP QB 2.970 . 3.800 2.077 1.931 2.413 . 0 0 "[ . 1]" 1
51 1 60 LYS H 1 62 LEU H 3.210 . 3.300 3.483 3.398 3.542 0.242 9 0 "[ . 1]" 1
52 1 61 THR H 1 63 GLN H 3.020 . 3.300 3.624 3.558 3.740 0.440 3 0 "[ . 1]" 1
53 1 57 GLN H 1 57 GLN HA 2.980 . 3.300 2.995 2.960 3.008 . 0 0 "[ . 1]" 1
54 1 58 THR H 1 61 THR H 2.930 . 3.300 3.292 3.087 3.414 0.114 1 0 "[ . 1]" 1
55 1 55 LYS H 1 55 LYS QG 2.920 . 4.300 2.033 1.689 2.435 0.211 4 0 "[ . 1]" 1
56 1 77 ASN H 1 77 ASN HA 2.960 . 3.300 2.998 2.988 3.007 . 0 0 "[ . 1]" 1
57 1 68 ASP H 1 69 MET H 2.910 . 3.300 2.588 2.436 2.770 . 0 0 "[ . 1]" 1
58 1 69 MET H 1 70 GLY H 2.820 . 3.300 2.842 2.663 3.086 . 0 0 "[ . 1]" 1
59 1 70 GLY H 1 71 PHE H 3.020 . 3.300 2.181 2.014 2.404 . 0 0 "[ . 1]" 1
60 1 70 GLY H 1 71 PHE HD2 3.020 . 3.300 3.329 3.221 3.435 0.135 6 0 "[ . 1]" 1
61 1 74 VAL H 1 75 ILE H 3.180 . 3.300 3.519 3.423 3.830 0.530 6 1 "[ .+ 1]" 1
62 1 75 ILE H 1 76 HIS H 3.180 . 4.300 4.471 4.112 4.592 0.292 2 0 "[ . 1]" 1
63 1 8 ASN H 1 52 TYR H 3.240 . 3.300 2.759 2.518 3.029 . 0 0 "[ . 1]" 1
64 1 66 ILE H 1 67 ASP H 2.890 . 3.300 2.246 2.199 2.283 . 0 0 "[ . 1]" 1
65 1 75 ILE HA 1 76 HIS H 3.150 . 3.300 2.389 2.146 3.169 . 0 0 "[ . 1]" 1
66 1 52 TYR H 1 52 TYR QD 3.050 . 4.300 2.387 2.186 2.828 . 0 0 "[ . 1]" 1
67 1 64 GLU HA 1 65 ALA H 3.250 . 3.300 3.420 3.392 3.457 0.157 5 0 "[ . 1]" 1
68 1 60 LYS H 1 61 THR H 2.970 . 3.300 2.298 2.189 2.444 . 0 0 "[ . 1]" 1
69 1 62 LEU H 1 63 GLN H 3.020 . 3.300 2.290 2.243 2.365 . 0 0 "[ . 1]" 1
70 1 64 GLU H 1 65 ALA H 2.840 . 3.300 2.254 2.106 2.384 . 0 0 "[ . 1]" 1
71 1 46 LYS HA 1 47 ASN H 2.840 . 3.300 2.706 2.562 2.993 . 0 0 "[ . 1]" 1
72 1 44 GLU HA 1 46 LYS H 3.220 . 3.300 3.511 3.388 3.587 0.287 8 0 "[ . 1]" 1
73 1 61 THR HA 1 64 GLU H 3.160 . 3.300 2.896 2.775 3.014 . 0 0 "[ . 1]" 1
74 1 62 LEU HA 1 65 ALA H 3.250 . 3.300 3.347 3.241 3.448 0.148 5 0 "[ . 1]" 1
75 1 66 ILE HA 1 69 MET H 3.220 . 3.300 3.286 3.040 3.416 0.116 5 0 "[ . 1]" 1
76 1 13 SER H 1 75 ILE HA 3.020 . 3.300 2.817 2.250 3.498 0.198 3 0 "[ . 1]" 1
77 1 37 HIS H 1 52 TYR HA 3.080 . 3.300 3.165 2.952 3.366 0.066 8 0 "[ . 1]" 1
78 1 14 VAL H 1 47 ASN HA 2.880 . 3.300 2.065 1.756 2.603 0.144 2 0 "[ . 1]" 1
79 1 15 GLU HA 1 17 MET H 3.020 . 3.300 3.297 3.137 3.412 0.112 2 0 "[ . 1]" 1
80 1 44 GLU HA 1 45 GLU H 3.260 . 3.300 3.498 3.355 3.534 0.234 8 0 "[ . 1]" 1
81 1 42 SER H 1 47 ASN H 3.050 . 3.300 3.155 3.002 3.339 0.039 3 0 "[ . 1]" 1
82 1 32 LYS HA 1 33 VAL H 3.250 . 3.300 3.066 2.875 3.197 . 0 0 "[ . 1]" 1
83 1 19 CYS HA 1 21 SER H 3.180 . 4.300 4.339 4.282 4.382 0.082 7 0 "[ . 1]" 1
84 1 17 MET HA 1 18 THR H 2.880 . 3.300 2.645 2.213 3.507 0.207 4 0 "[ . 1]" 1
85 1 24 TRP HA 1 25 THR H 2.880 . 3.300 3.495 3.478 3.510 0.210 4 0 "[ . 1]" 1
86 1 30 ILE HA 1 33 VAL H 3.250 . 3.300 3.286 3.189 3.360 0.060 7 0 "[ . 1]" 1
87 1 31 GLY QA 1 32 LYS H 3.060 . 4.300 2.748 2.632 2.849 . 0 0 "[ . 1]" 1
88 1 46 LYS H 1 47 ASN H 3.100 . 3.300 3.123 2.913 3.388 0.088 10 0 "[ . 1]" 1
89 1 60 LYS QB 1 61 THR H 2.860 . 4.300 2.816 2.535 3.505 . 0 0 "[ . 1]" 1
90 1 16 GLY H 1 17 MET H 3.290 . 3.300 2.766 2.398 3.273 . 0 0 "[ . 1]" 1
91 1 48 ALA MB 1 49 THR H 3.080 . 4.300 3.303 2.827 3.629 . 0 0 "[ . 1]" 1
92 1 18 THR H 1 19 CYS H 3.030 . 3.300 2.694 1.839 3.566 0.266 4 0 "[ . 1]" 1
93 1 21 SER H 1 22 CYS H 3.140 . 3.300 2.852 2.719 2.999 . 0 0 "[ . 1]" 1
94 1 22 CYS H 1 23 VAL H 2.870 . 3.300 2.232 2.157 2.315 . 0 0 "[ . 1]" 1
95 1 47 ASN QB 1 48 ALA H 3.250 . 4.300 3.219 2.691 3.586 . 0 0 "[ . 1]" 1
96 1 62 LEU QB 1 63 GLN H 3.170 . 4.300 2.734 2.662 2.811 . 0 0 "[ . 1]" 1
97 1 77 ASN H 1 77 ASN QB 3.000 . 4.300 2.387 2.103 2.635 . 0 0 "[ . 1]" 1
98 1 33 VAL QG 1 34 ASN H 3.170 . 4.300 1.907 1.796 2.074 0.104 3 0 "[ . 1]" 1
99 1 23 VAL QG 1 24 TRP H 3.280 . 4.300 2.405 1.997 3.111 . 0 0 "[ . 1]" 1
100 1 71 PHE QB 1 72 ASP H 2.920 . 4.300 3.290 3.006 3.592 . 0 0 "[ . 1]" 1
101 1 64 GLU QB 1 65 ALA H 2.870 . 4.300 3.173 2.787 3.512 . 0 0 "[ . 1]" 1
102 1 65 ALA MB 1 66 ILE H 3.120 . 4.300 2.719 2.628 2.874 . 0 0 "[ . 1]" 1
103 1 68 ASP QB 1 69 MET H 2.920 . 4.300 2.548 2.408 2.681 . 0 0 "[ . 1]" 1
104 1 6 GLY H 1 7 VAL H 3.270 . 3.300 2.528 2.348 2.745 . 0 0 "[ . 1]" 1
105 1 42 SER QB 1 47 ASN H 3.190 . 4.300 2.809 2.234 3.588 . 0 0 "[ . 1]" 1
106 1 8 ASN QB 1 9 SER H 2.950 . 4.300 2.787 2.277 3.153 . 0 0 "[ . 1]" 1
107 1 37 HIS H 1 38 HIS H 2.920 . 3.300 2.672 2.543 2.763 . 0 0 "[ . 1]" 1
108 1 42 SER H 1 43 LEU H 3.050 . 3.300 3.452 3.340 3.590 0.290 1 0 "[ . 1]" 1
109 1 43 LEU H 1 44 GLU H 2.900 . 3.300 3.123 2.864 3.347 0.047 3 0 "[ . 1]" 1
110 1 44 GLU H 1 45 GLU H 3.070 . 3.300 2.502 2.305 2.673 . 0 0 "[ . 1]" 1
111 1 4 SER QB 1 5 MET H 3.220 . 4.300 3.650 2.991 4.000 . 0 0 "[ . 1]" 1
112 1 45 GLU H 1 46 LYS H 2.970 . 3.300 2.620 2.478 2.715 . 0 0 "[ . 1]" 1
113 1 24 TRP QB 1 25 THR H 3.150 . 4.300 2.935 2.478 3.395 . 0 0 "[ . 1]" 1
114 1 25 THR H 1 26 ILE H 2.950 . 3.300 2.496 2.368 2.692 . 0 0 "[ . 1]" 1
115 1 26 ILE H 1 27 GLU H 2.950 . 3.300 2.189 2.081 2.260 . 0 0 "[ . 1]" 1
116 1 42 SER QB 1 46 LYS H 3.220 . 4.300 3.508 2.842 3.903 . 0 0 "[ . 1]" 1
117 1 42 SER QB 1 45 GLU H 3.260 . 4.300 2.652 2.155 3.037 . 0 0 "[ . 1]" 1
118 1 36 VAL H 1 37 HIS H 2.920 . 4.300 3.723 3.641 3.857 . 0 0 "[ . 1]" 1
119 1 35 GLY H 1 36 VAL H 3.000 . 3.300 3.373 3.299 3.411 0.111 6 0 "[ . 1]" 1
120 1 26 ILE HB 1 27 GLU H 3.140 . 3.300 2.970 2.783 3.199 . 0 0 "[ . 1]" 1
121 1 27 GLU QB 1 28 GLN H 3.170 . 4.300 2.607 2.457 2.713 . 0 0 "[ . 1]" 1
122 1 49 THR H 1 49 THR MG 2.990 . 4.300 2.367 1.977 3.360 . 0 0 "[ . 1]" 1
123 1 25 THR MG 1 71 PHE HD2 3.020 . 4.300 3.560 3.442 3.684 . 0 0 "[ . 1]" 1
124 1 15 GLU H 1 15 GLU QB 3.250 . 4.300 2.331 2.160 2.717 . 0 0 "[ . 1]" 1
125 1 17 MET H 1 17 MET QB 3.270 . 4.300 2.409 1.924 3.132 . 0 0 "[ . 1]" 1
126 1 17 MET H 1 17 MET ME 3.280 . 4.300 3.471 3.263 3.781 . 0 0 "[ . 1]" 1
127 1 26 ILE MD 1 71 PHE HD2 2.850 . 4.300 2.150 1.799 2.896 0.101 7 0 "[ . 1]" 1
128 1 11 THR H 1 11 THR MG 2.930 . 4.300 3.721 3.693 3.760 . 0 0 "[ . 1]" 1
129 1 12 ILE H 1 12 ILE HB 2.850 . 3.300 2.548 2.244 3.035 . 0 0 "[ . 1]" 1
130 1 13 SER H 1 13 SER QB 3.100 . 4.300 2.333 2.048 2.727 . 0 0 "[ . 1]" 1
131 1 69 MET QB 1 71 PHE HE2 2.880 . 5.300 3.113 2.018 4.185 . 0 0 "[ . 1]" 1
132 1 14 VAL H 1 14 VAL HB 3.130 . 3.300 2.846 2.264 3.451 0.151 5 0 "[ . 1]" 1
133 1 23 VAL H 1 23 VAL QG 2.830 . 4.300 2.530 1.874 2.916 0.026 3 0 "[ . 1]" 1
134 1 24 TRP H 1 24 TRP HA 2.900 . 3.300 2.923 2.875 2.964 . 0 0 "[ . 1]" 1
135 1 16 GLY QA 1 71 PHE HD1 2.970 . 5.300 3.423 2.349 4.358 . 0 0 "[ . 1]" 1
136 1 24 TRP H 1 24 TRP QB 2.840 . 3.800 2.134 2.088 2.232 . 0 0 "[ . 1]" 1
137 1 11 THR MG 1 49 THR HA 2.830 . 4.300 3.331 2.882 3.457 . 0 0 "[ . 1]" 1
138 1 23 VAL H 1 23 VAL HB 2.890 . 3.300 2.260 2.013 2.755 . 0 0 "[ . 1]" 1
139 1 19 CYS H 1 19 CYS QB 2.910 . 4.300 3.158 2.700 3.353 . 0 0 "[ . 1]" 1
140 1 17 MET HA 1 71 PHE HD1 2.910 . 3.300 3.231 2.368 3.455 0.155 6 0 "[ . 1]" 1
141 1 20 ASN H 1 20 ASN QB 3.250 . 4.300 2.535 2.214 2.736 . 0 0 "[ . 1]" 1
142 1 22 CYS H 1 22 CYS QB 3.180 . 4.300 2.329 2.233 2.418 . 0 0 "[ . 1]" 1
143 1 11 THR H 1 11 THR HB 2.990 . 3.300 2.385 2.339 2.432 . 0 0 "[ . 1]" 1
144 1 63 GLN QE 1 63 GLN QG 3.200 . 4.300 2.260 2.169 2.549 . 0 0 "[ . 1]" 1
145 1 63 GLN QE 1 75 ILE MD 3.090 . 5.300 3.514 2.602 3.892 . 0 0 "[ . 1]" 1
146 1 77 ASN HA 1 77 ASN QD 2.930 . 4.300 2.982 2.085 3.807 . 0 0 "[ . 1]" 1
147 1 40 LYS H 1 49 THR H 3.160 . 3.300 3.326 3.100 3.417 0.117 3 0 "[ . 1]" 1
148 1 41 VAL HA 1 48 ALA HA 3.220 . 3.300 1.951 1.802 2.377 0.098 8 0 "[ . 1]" 1
149 1 20 ASN QB 1 20 ASN QD 3.080 . 4.300 2.265 2.178 2.400 . 0 0 "[ . 1]" 1
150 1 34 ASN QB 1 34 ASN QD 2.890 . 4.300 2.384 2.168 2.626 . 0 0 "[ . 1]" 1
151 1 63 GLN QB 1 63 GLN QE 3.210 . 4.300 2.978 2.229 3.366 . 0 0 "[ . 1]" 1
152 1 2 ASP H 1 2 ASP HA 2.990 . 3.300 2.628 2.369 3.013 . 0 0 "[ . 1]" 1
153 1 9 SER H 1 9 SER QB 3.120 . 4.300 2.515 2.271 3.027 . 0 0 "[ . 1]" 1
154 1 51 ILE HA 1 51 ILE MD 2.870 . 4.300 3.386 3.229 3.503 . 0 0 "[ . 1]" 1
155 1 51 ILE HA 1 51 ILE HB 2.870 . 3.300 2.388 2.260 2.459 . 0 0 "[ . 1]" 1
156 1 10 VAL H 1 10 VAL QG 3.010 . 4.300 3.058 2.902 3.134 . 0 0 "[ . 1]" 1
157 1 7 VAL H 1 7 VAL QG 2.980 . 4.300 2.360 1.925 3.226 . 0 0 "[ . 1]" 1
158 1 52 TYR HD2 1 58 THR HA 2.890 . 3.300 3.141 2.821 3.424 0.124 9 0 "[ . 1]" 1
159 1 5 MET H 1 5 MET HA 2.960 . 3.300 2.527 2.351 2.828 . 0 0 "[ . 1]" 1
160 1 51 ILE HA 1 52 TYR HE1 3.130 . 3.300 3.512 3.408 3.660 0.360 1 0 "[ . 1]" 1
161 1 5 MET H 1 5 MET QG 2.830 . 4.300 3.236 2.329 3.909 . 0 0 "[ . 1]" 1
162 1 33 VAL H 1 33 VAL MG2 3.090 . 4.300 3.690 3.355 3.752 . 0 0 "[ . 1]" 1
163 1 37 HIS HD2 1 53 ASP QB 2.820 . 5.300 4.091 3.374 4.461 . 0 0 "[ . 1]" 1
164 1 41 VAL H 1 41 VAL HB 2.930 . 3.300 2.635 2.402 2.868 . 0 0 "[ . 1]" 1
165 1 30 ILE H 1 30 ILE MD 3.280 . 4.300 3.414 3.156 3.615 . 0 0 "[ . 1]" 1
166 1 38 HIS HD2 1 51 ILE HB 3.160 . 4.300 4.352 4.277 4.473 0.173 3 0 "[ . 1]" 1
167 1 32 LYS H 1 32 LYS HA 2.870 . 3.300 3.006 2.999 3.012 . 0 0 "[ . 1]" 1
168 1 33 VAL H 1 33 VAL HA 2.870 . 3.300 2.895 2.863 2.944 . 0 0 "[ . 1]" 1
169 1 37 HIS HA 1 37 HIS HD2 2.820 . 4.300 4.064 3.939 4.206 . 0 0 "[ . 1]" 1
170 1 39 ILE H 1 39 ILE MD 2.870 . 4.300 3.529 3.193 3.810 . 0 0 "[ . 1]" 1
171 1 38 HIS H 1 38 HIS QB 3.000 . 4.300 2.798 2.579 3.406 . 0 0 "[ . 1]" 1
172 1 21 SER HA 1 24 TRP HZ3 3.180 . 3.300 3.015 2.209 3.518 0.218 7 0 "[ . 1]" 1
173 1 40 LYS H 1 40 LYS QB 3.160 . 4.300 2.542 2.324 2.699 . 0 0 "[ . 1]" 1
174 1 43 LEU H 1 43 LEU QD 2.940 . 5.300 3.060 2.338 3.524 . 0 0 "[ . 1]" 1
175 1 37 HIS H 1 37 HIS QB 3.030 . 4.300 2.457 2.389 2.547 . 0 0 "[ . 1]" 1
176 1 36 VAL HA 1 37 HIS HD2 3.020 . 3.300 3.396 3.360 3.445 0.145 2 0 "[ . 1]" 1
177 1 38 HIS QB 1 38 HIS HD2 2.880 . 5.300 2.935 2.860 3.143 . 0 0 "[ . 1]" 1
178 1 36 VAL QG 1 39 ILE HA 3.200 . 4.300 2.863 2.600 2.972 . 0 0 "[ . 1]" 1
179 1 26 ILE H 1 26 ILE QG 3.150 . 4.300 2.956 2.583 3.753 . 0 0 "[ . 1]" 1
180 1 27 GLU H 1 27 GLU QB 3.030 . 4.300 2.180 2.016 2.288 . 0 0 "[ . 1]" 1
181 1 42 SER H 1 42 SER QB 2.810 . 4.300 2.506 2.210 2.723 . 0 0 "[ . 1]" 1
182 1 29 GLN H 1 29 GLN QB 3.170 . 4.300 2.138 2.047 2.224 . 0 0 "[ . 1]" 1
183 1 41 VAL H 1 41 VAL QG 3.020 . 4.300 2.310 2.011 2.578 . 0 0 "[ . 1]" 1
184 1 39 ILE HA 1 39 ILE HB 2.890 . 3.300 2.434 2.310 3.012 . 0 0 "[ . 1]" 1
185 1 39 ILE HA 1 39 ILE MD 3.280 . 4.300 3.279 1.752 3.576 0.148 3 0 "[ . 1]" 1
186 1 14 VAL QG 1 47 ASN HA 2.940 . 4.300 2.522 2.097 3.369 . 0 0 "[ . 1]" 1
187 1 48 ALA HA 1 48 ALA MB 3.230 . 4.300 2.137 2.122 2.153 . 0 0 "[ . 1]" 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 100
_Distance_constraint_stats_list.Viol_count 190
_Distance_constraint_stats_list.Viol_total 274.827
_Distance_constraint_stats_list.Viol_max 0.499
_Distance_constraint_stats_list.Viol_rms 0.0683
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0275
_Distance_constraint_stats_list.Viol_average_violations_only 0.1446
_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 2.619 0.239 10 0 "[ . 1]"
1 4 SER 1.680 0.239 10 0 "[ . 1]"
1 5 MET 0.940 0.187 9 0 "[ . 1]"
1 6 GLY 0.000 0.000 . 0 "[ . 1]"
1 7 VAL 0.000 0.000 . 0 "[ . 1]"
1 8 ASN 0.000 0.000 . 0 "[ . 1]"
1 9 SER 4.050 0.271 7 0 "[ . 1]"
1 10 VAL 0.935 0.158 5 0 "[ . 1]"
1 11 THR 1.260 0.173 5 0 "[ . 1]"
1 12 ILE 0.000 0.000 . 0 "[ . 1]"
1 13 SER 0.000 0.000 . 0 "[ . 1]"
1 14 VAL 1.863 0.186 1 0 "[ . 1]"
1 15 GLU 1.717 0.183 8 0 "[ . 1]"
1 17 MET 0.110 0.062 4 0 "[ . 1]"
1 20 ASN 0.000 0.000 . 0 "[ . 1]"
1 22 CYS 4.239 0.499 4 0 "[ . 1]"
1 23 VAL 0.000 0.000 . 0 "[ . 1]"
1 24 TRP 0.553 0.120 4 0 "[ . 1]"
1 25 THR 0.455 0.155 2 0 "[ . 1]"
1 26 ILE 0.000 0.000 . 0 "[ . 1]"
1 27 GLU 0.000 0.000 . 0 "[ . 1]"
1 28 GLN 0.000 0.000 . 0 "[ . 1]"
1 29 GLN 0.438 0.115 8 0 "[ . 1]"
1 30 ILE 0.438 0.115 8 0 "[ . 1]"
1 31 GLY 0.000 0.000 . 0 "[ . 1]"
1 32 LYS 0.000 0.000 . 0 "[ . 1]"
1 33 VAL 0.011 0.011 8 0 "[ . 1]"
1 34 ASN 0.000 0.000 . 0 "[ . 1]"
1 36 VAL 0.034 0.024 6 0 "[ . 1]"
1 37 HIS 0.169 0.070 9 0 "[ . 1]"
1 38 HIS 1.759 0.350 3 0 "[ . 1]"
1 39 ILE 0.000 0.000 . 0 "[ . 1]"
1 40 LYS 0.000 0.000 . 0 "[ . 1]"
1 41 VAL 1.757 0.186 5 0 "[ . 1]"
1 42 SER 1.566 0.178 7 0 "[ . 1]"
1 43 LEU 0.026 0.017 5 0 "[ . 1]"
1 46 LYS 0.000 0.000 . 0 "[ . 1]"
1 47 ASN 0.000 0.000 . 0 "[ . 1]"
1 48 ALA 0.000 0.000 . 0 "[ . 1]"
1 49 THR 3.000 0.184 10 0 "[ . 1]"
1 50 ILE 0.000 0.000 . 0 "[ . 1]"
1 51 ILE 1.927 0.229 5 0 "[ . 1]"
1 52 TYR 3.260 0.271 7 0 "[ . 1]"
1 53 ASP 0.000 0.000 . 0 "[ . 1]"
1 55 LYS 0.000 0.000 . 0 "[ . 1]"
1 56 LEU 0.000 0.000 . 0 "[ . 1]"
1 57 GLN 0.000 0.000 . 0 "[ . 1]"
1 58 THR 0.000 0.000 . 0 "[ . 1]"
1 60 LYS 0.000 0.000 . 0 "[ . 1]"
1 61 THR 0.000 0.000 . 0 "[ . 1]"
1 62 LEU 0.000 0.000 . 0 "[ . 1]"
1 64 GLU 0.000 0.000 . 0 "[ . 1]"
1 65 ALA 0.000 0.000 . 0 "[ . 1]"
1 66 ILE 0.000 0.000 . 0 "[ . 1]"
1 69 MET 0.285 0.159 10 0 "[ . 1]"
1 71 PHE 5.090 0.499 4 0 "[ . 1]"
1 72 ASP 0.000 0.000 . 0 "[ . 1]"
1 73 ALA 0.145 0.062 3 0 "[ . 1]"
1 74 VAL 0.295 0.295 6 0 "[ . 1]"
1 75 ILE 0.295 0.295 6 0 "[ . 1]"
1 79 ASP 1.600 0.181 6 0 "[ . 1]"
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 10 VAL HB 1 52 TYR HD1 2.760 . 2.800 2.893 2.810 2.958 0.158 5 0 "[ . 1]" 2
2 1 52 TYR HE1 1 62 LEU QD 2.700 . 4.800 3.324 3.177 3.543 . 0 0 "[ . 1]" 2
3 1 51 ILE HA 1 52 TYR H 2.700 . 2.800 2.385 2.277 2.507 . 0 0 "[ . 1]" 2
4 1 38 HIS HA 1 39 ILE H 2.560 . 2.800 2.232 2.141 2.299 . 0 0 "[ . 1]" 2
5 1 47 ASN HA 1 48 ALA H 2.720 . 2.800 2.330 2.242 2.534 . 0 0 "[ . 1]" 2
6 1 50 ILE MD 1 52 TYR HD1 2.330 . 3.800 2.364 1.910 2.847 . 0 0 "[ . 1]" 2
7 1 10 VAL QG 1 52 TYR HD1 2.320 . 4.800 3.631 3.459 3.719 . 0 0 "[ . 1]" 2
8 1 50 ILE HA 1 51 ILE H 2.670 . 2.800 2.452 2.314 2.587 . 0 0 "[ . 1]" 2
9 1 10 VAL QG 1 52 TYR HE1 2.140 . 4.800 2.301 2.094 2.602 . 0 0 "[ . 1]" 2
10 1 36 VAL HA 1 37 HIS H 2.720 . 2.800 2.204 2.172 2.245 . 0 0 "[ . 1]" 2
11 1 24 TRP QB 1 24 TRP HD1 2.490 . 4.800 2.799 2.536 3.022 . 0 0 "[ . 1]" 2
12 1 39 ILE HA 1 40 LYS H 2.650 . 2.800 2.301 2.249 2.353 . 0 0 "[ . 1]" 2
13 1 52 TYR HD1 1 62 LEU QD 2.410 . 4.800 2.840 2.566 3.133 . 0 0 "[ . 1]" 2
14 1 11 THR HA 1 12 ILE H 2.630 . 2.800 2.222 2.185 2.320 . 0 0 "[ . 1]" 2
15 1 6 GLY QA 1 7 VAL H 2.660 . 3.800 2.848 2.624 2.981 . 0 0 "[ . 1]" 2
16 1 11 THR HA 1 49 THR HA 2.380 . 2.800 1.774 1.727 1.804 0.173 5 0 "[ . 1]" 2
17 1 13 SER HA 1 47 ASN HA 2.400 . 2.800 2.297 1.962 2.764 . 0 0 "[ . 1]" 2
18 1 7 VAL HA 1 8 ASN H 2.720 . 2.800 2.488 2.316 2.720 . 0 0 "[ . 1]" 2
19 1 39 ILE HA 1 50 ILE HA 2.720 . 2.800 2.382 2.172 2.720 . 0 0 "[ . 1]" 2
20 1 69 MET QB 1 71 PHE HD2 2.420 . 4.800 1.995 1.741 2.427 0.159 10 0 "[ . 1]" 2
21 1 14 VAL HA 1 73 ALA HA 2.500 . 2.800 2.492 2.071 2.862 0.062 3 0 "[ . 1]" 2
22 1 2 ASP HA 1 4 SER H 2.670 . 2.800 2.968 2.929 3.039 0.239 10 0 "[ . 1]" 2
23 1 2 ASP HA 1 5 MET H 2.570 . 2.800 2.894 2.807 2.987 0.187 9 0 "[ . 1]" 2
24 1 8 ASN HA 1 9 SER H 2.640 . 2.800 2.475 2.334 2.602 . 0 0 "[ . 1]" 2
25 1 36 VAL HA 1 52 TYR HA 2.320 . 2.800 2.594 2.157 2.824 0.024 6 0 "[ . 1]" 2
26 1 9 SER HA 1 51 ILE HA 2.160 . 2.800 1.722 1.671 1.798 0.229 5 0 "[ . 1]" 2
27 1 53 ASP HA 1 55 LYS QG 2.440 . 3.800 3.487 3.305 3.594 . 0 0 "[ . 1]" 2
28 1 52 TYR HA 1 52 TYR QB 2.190 . 3.800 2.211 2.205 2.220 . 0 0 "[ . 1]" 2
29 1 7 VAL HA 1 53 ASP HA 2.500 . 2.800 2.474 2.269 2.741 . 0 0 "[ . 1]" 2
30 1 9 SER HA 1 10 VAL H 2.630 . 2.800 2.226 2.177 2.279 . 0 0 "[ . 1]" 2
31 1 11 THR HA 1 11 THR MG 2.480 . 3.800 2.437 2.250 2.577 . 0 0 "[ . 1]" 2
32 1 10 VAL HA 1 11 THR H 2.710 . 2.800 2.212 2.158 2.275 . 0 0 "[ . 1]" 2
33 1 12 ILE HA 1 13 SER H 2.650 . 2.800 2.253 2.172 2.407 . 0 0 "[ . 1]" 2
34 1 13 SER HA 1 14 VAL H 2.800 . 2.800 2.252 2.208 2.319 . 0 0 "[ . 1]" 2
35 1 52 TYR QB 1 52 TYR QD 1.980 . 4.800 2.166 2.159 2.172 . 0 0 "[ . 1]" 2
36 1 37 HIS HD2 1 51 ILE MD 2.490 . 3.800 2.080 1.830 2.555 0.070 9 0 "[ . 1]" 2
37 1 71 PHE HA 1 71 PHE HD1 2.290 . 3.800 2.784 2.502 3.011 . 0 0 "[ . 1]" 2
38 1 71 PHE QB 1 71 PHE QD 2.230 . 4.800 2.156 2.150 2.163 . 0 0 "[ . 1]" 2
39 1 52 TYR HA 1 52 TYR QD 2.590 . 3.800 3.679 3.661 3.721 . 0 0 "[ . 1]" 2
40 1 37 HIS HD2 1 52 TYR HA 2.500 . 2.800 2.676 2.456 2.820 0.020 5 0 "[ . 1]" 2
41 1 38 HIS HA 1 38 HIS HD2 2.290 . 3.800 3.976 3.902 4.150 0.350 3 0 "[ . 1]" 2
42 1 47 ASN HA 1 47 ASN QB 2.560 . 3.800 2.492 2.259 2.558 . 0 0 "[ . 1]" 2
43 1 17 MET HA 1 71 PHE HE1 2.310 . 2.800 2.500 1.964 2.862 0.062 4 0 "[ . 1]" 2
44 1 26 ILE MD 1 71 PHE HE2 2.760 . 3.800 2.894 2.750 3.032 . 0 0 "[ . 1]" 2
45 1 25 THR MG 1 71 PHE HE2 2.700 . 3.800 1.897 1.745 2.255 0.155 2 0 "[ . 1]" 2
46 1 22 CYS QB 1 71 PHE HE1 2.490 . 4.800 2.156 1.669 3.195 0.231 6 0 "[ . 1]" 2
47 1 22 CYS HA 1 71 PHE QE 2.670 . 2.800 3.194 3.114 3.299 0.499 4 0 "[ . 1]" 2
48 1 9 SER HA 1 52 TYR HD1 2.620 . 2.800 2.988 2.932 3.071 0.271 7 0 "[ . 1]" 2
49 1 8 ASN QB 1 52 TYR HE1 2.650 . 3.800 3.044 2.931 3.285 . 0 0 "[ . 1]" 2
50 1 57 GLN HA 1 58 THR H 2.700 . 2.800 2.426 2.266 2.737 . 0 0 "[ . 1]" 2
51 1 24 TRP QB 1 24 TRP HE3 2.700 . 4.800 2.454 2.315 2.671 . 0 0 "[ . 1]" 2
52 1 10 VAL HB 1 52 TYR HE1 2.080 . 2.800 2.124 1.902 2.567 . 0 0 "[ . 1]" 2
53 1 9 SER HA 1 9 SER QB 2.370 . 3.800 2.383 2.199 2.554 . 0 0 "[ . 1]" 2
54 1 24 TRP HA 1 24 TRP HE3 2.620 . 4.800 4.672 4.323 4.920 0.120 4 0 "[ . 1]" 2
55 1 71 PHE HA 1 72 ASP H 2.720 . 2.800 2.257 2.232 2.326 . 0 0 "[ . 1]" 2
56 1 9 SER HA 1 52 TYR HE1 2.680 . 2.800 2.818 2.720 2.955 0.155 5 0 "[ . 1]" 2
57 1 51 ILE HA 1 52 TYR HD1 2.590 . 2.800 2.284 2.095 2.439 . 0 0 "[ . 1]" 2
58 1 4 SER QB 1 7 VAL H 2.660 . 3.800 2.960 2.265 3.529 . 0 0 "[ . 1]" 2
59 1 7 VAL QG 1 37 HIS HD2 2.410 . 3.800 2.477 2.234 2.697 . 0 0 "[ . 1]" 2
60 1 73 ALA HA 1 74 VAL H 2.750 . 2.800 2.287 2.154 2.524 . 0 0 "[ . 1]" 2
61 1 74 VAL HA 1 75 ILE H 2.520 . 2.800 2.403 2.232 3.095 0.295 6 0 "[ . 1]" 2
62 1 52 TYR HE2 1 58 THR HA 2.290 . 2.800 2.197 1.902 2.769 . 0 0 "[ . 1]" 2
63 1 8 ASN HA 1 8 ASN QD 2.560 . 3.800 2.904 1.929 3.493 . 0 0 "[ . 1]" 2
64 1 49 THR H 1 49 THR HA 2.460 . 2.800 2.974 2.957 2.984 0.184 10 0 "[ . 1]" 2
65 1 55 LYS H 1 55 LYS QB 2.570 . 3.800 2.890 2.476 3.400 . 0 0 "[ . 1]" 2
66 1 56 LEU H 1 56 LEU QB 2.670 . 3.800 2.425 2.051 2.865 . 0 0 "[ . 1]" 2
67 1 60 LYS H 1 60 LYS QB 2.460 . 3.800 2.132 2.030 2.344 . 0 0 "[ . 1]" 2
68 1 46 LYS H 1 46 LYS HA 2.480 . 2.800 2.362 2.348 2.387 . 0 0 "[ . 1]" 2
69 1 34 ASN H 1 34 ASN QB 2.510 . 3.800 2.885 2.728 3.368 . 0 0 "[ . 1]" 2
70 1 41 VAL H 1 41 VAL HA 2.580 . 2.800 2.976 2.969 2.986 0.186 5 0 "[ . 1]" 2
71 1 42 SER H 1 42 SER HA 2.460 . 2.800 2.957 2.938 2.978 0.178 7 0 "[ . 1]" 2
72 1 43 LEU H 1 43 LEU HA 2.540 . 2.800 2.760 2.681 2.817 0.017 5 0 "[ . 1]" 2
73 1 61 THR H 1 61 THR MG 2.740 . 3.800 2.862 2.028 3.474 . 0 0 "[ . 1]" 2
74 1 24 TRP H 1 25 THR H 2.780 . 2.800 2.462 2.360 2.557 . 0 0 "[ . 1]" 2
75 1 27 GLU H 1 28 GLN H 2.800 . 2.800 2.260 2.110 2.384 . 0 0 "[ . 1]" 2
76 1 28 GLN H 1 29 GLN H 2.760 . 2.800 2.427 2.359 2.521 . 0 0 "[ . 1]" 2
77 1 29 GLN H 1 30 ILE H 2.700 . 2.800 2.834 2.718 2.915 0.115 8 0 "[ . 1]" 2
78 1 32 LYS H 1 33 VAL H 2.750 . 2.800 2.649 2.539 2.739 . 0 0 "[ . 1]" 2
79 1 23 VAL H 1 24 TRP H 2.760 . 2.800 2.267 2.159 2.326 . 0 0 "[ . 1]" 2
80 1 62 LEU H 1 62 LEU QB 2.740 . 3.800 2.131 1.958 2.277 . 0 0 "[ . 1]" 2
81 1 64 GLU H 1 64 GLU QB 2.710 . 3.800 2.073 1.937 2.187 . 0 0 "[ . 1]" 2
82 1 64 GLU H 1 64 GLU QG 2.720 . 3.800 3.093 2.616 3.632 . 0 0 "[ . 1]" 2
83 1 65 ALA H 1 65 ALA MB 2.520 . 3.800 2.159 2.044 2.235 . 0 0 "[ . 1]" 2
84 1 66 ILE H 1 66 ILE HB 2.640 . 2.800 2.281 2.078 2.567 . 0 0 "[ . 1]" 2
85 1 69 MET H 1 69 MET QB 2.670 . 3.800 2.023 1.924 2.201 . 0 0 "[ . 1]" 2
86 1 33 VAL H 1 33 VAL MG1 2.650 . 3.800 2.129 1.889 3.100 0.011 8 0 "[ . 1]" 2
87 1 57 GLN HA 1 57 GLN QE 2.720 . 3.800 3.042 2.338 3.501 . 0 0 "[ . 1]" 2
88 1 8 ASN H 1 8 ASN QB 2.760 . 3.800 2.298 2.182 2.446 . 0 0 "[ . 1]" 2
89 1 26 ILE H 1 26 ILE HB 2.600 . 2.800 2.219 2.120 2.291 . 0 0 "[ . 1]" 2
90 1 28 GLN H 1 28 GLN QB 2.660 . 3.800 2.143 1.999 2.232 . 0 0 "[ . 1]" 2
91 1 30 ILE H 1 30 ILE HB 2.700 . 2.800 2.314 2.036 2.413 . 0 0 "[ . 1]" 2
92 1 31 GLY H 1 31 GLY QA 2.530 . 3.800 2.241 2.234 2.258 . 0 0 "[ . 1]" 2
93 1 32 LYS H 1 32 LYS QB 2.740 . 3.800 2.424 2.163 3.179 . 0 0 "[ . 1]" 2
94 1 33 VAL H 1 33 VAL HB 2.420 . 2.800 2.401 1.968 2.525 . 0 0 "[ . 1]" 2
95 1 14 VAL H 1 14 VAL HA 2.800 . 2.800 2.972 2.960 2.986 0.186 1 0 "[ . 1]" 2
96 1 14 VAL HA 1 15 GLU H 2.740 . 2.800 2.233 2.189 2.396 . 0 0 "[ . 1]" 2
97 1 15 GLU H 1 15 GLU HA 2.740 . 2.800 2.972 2.923 2.983 0.183 8 0 "[ . 1]" 2
98 1 20 ASN H 1 20 ASN HA 2.720 . 2.800 2.687 2.581 2.768 . 0 0 "[ . 1]" 2
99 1 79 ASP H 1 79 ASP HA 2.600 . 2.800 2.960 2.922 2.981 0.181 6 0 "[ . 1]" 2
100 1 55 LYS H 1 56 LEU H 2.680 . 2.800 2.411 2.144 2.633 . 0 0 "[ . 1]" 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 147
_Distance_constraint_stats_list.Viol_count 67
_Distance_constraint_stats_list.Viol_total 53.741
_Distance_constraint_stats_list.Viol_max 0.314
_Distance_constraint_stats_list.Viol_rms 0.0229
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0037
_Distance_constraint_stats_list.Viol_average_violations_only 0.0802
_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 0.000 0.000 . 0 "[ . 1]"
1 4 SER 0.048 0.037 7 0 "[ . 1]"
1 5 MET 0.048 0.037 7 0 "[ . 1]"
1 6 GLY 0.000 0.000 . 0 "[ . 1]"
1 7 VAL 0.124 0.075 7 0 "[ . 1]"
1 8 ASN 0.007 0.007 6 0 "[ . 1]"
1 9 SER 0.000 0.000 . 0 "[ . 1]"
1 10 VAL 0.000 0.000 . 0 "[ . 1]"
1 11 THR 0.189 0.090 5 0 "[ . 1]"
1 12 ILE 0.000 0.000 . 0 "[ . 1]"
1 13 SER 0.567 0.173 9 0 "[ . 1]"
1 14 VAL 0.304 0.116 2 0 "[ . 1]"
1 15 GLU 0.000 0.000 . 0 "[ . 1]"
1 16 GLY 0.000 0.000 . 0 "[ . 1]"
1 17 MET 0.000 0.000 . 0 "[ . 1]"
1 18 THR 0.000 0.000 . 0 "[ . 1]"
1 19 CYS 0.000 0.000 . 0 "[ . 1]"
1 20 ASN 0.000 0.000 . 0 "[ . 1]"
1 21 SER 0.000 0.000 . 0 "[ . 1]"
1 22 CYS 0.000 0.000 . 0 "[ . 1]"
1 23 VAL 0.045 0.028 5 0 "[ . 1]"
1 24 TRP 0.000 0.000 . 0 "[ . 1]"
1 25 THR 0.000 0.000 . 0 "[ . 1]"
1 26 ILE 0.000 0.000 . 0 "[ . 1]"
1 27 GLU 0.000 0.000 . 0 "[ . 1]"
1 28 GLN 0.115 0.115 8 0 "[ . 1]"
1 29 GLN 0.000 0.000 . 0 "[ . 1]"
1 30 ILE 0.000 0.000 . 0 "[ . 1]"
1 31 GLY 0.000 0.000 . 0 "[ . 1]"
1 32 LYS 0.000 0.000 . 0 "[ . 1]"
1 33 VAL 0.918 0.172 3 0 "[ . 1]"
1 34 ASN 0.000 0.000 . 0 "[ . 1]"
1 35 GLY 0.000 0.000 . 0 "[ . 1]"
1 36 VAL 0.918 0.172 3 0 "[ . 1]"
1 37 HIS 2.039 0.314 2 0 "[ . 1]"
1 38 HIS 0.000 0.000 . 0 "[ . 1]"
1 39 ILE 0.000 0.000 . 0 "[ . 1]"
1 40 LYS 0.045 0.045 8 0 "[ . 1]"
1 41 VAL 0.218 0.096 5 0 "[ . 1]"
1 42 SER 0.000 0.000 . 0 "[ . 1]"
1 43 LEU 0.305 0.179 7 0 "[ . 1]"
1 44 GLU 0.000 0.000 . 0 "[ . 1]"
1 45 GLU 0.038 0.031 2 0 "[ . 1]"
1 46 LYS 0.000 0.000 . 0 "[ . 1]"
1 47 ASN 0.700 0.179 7 0 "[ . 1]"
1 48 ALA 0.234 0.090 5 0 "[ . 1]"
1 49 THR 0.000 0.000 . 0 "[ . 1]"
1 50 ILE 0.000 0.000 . 0 "[ . 1]"
1 51 ILE 1.878 0.314 2 0 "[ . 1]"
1 52 TYR 0.118 0.075 7 0 "[ . 1]"
1 53 ASP 0.147 0.047 1 0 "[ . 1]"
1 55 LYS 0.000 0.000 . 0 "[ . 1]"
1 56 LEU 0.000 0.000 . 0 "[ . 1]"
1 57 GLN 0.000 0.000 . 0 "[ . 1]"
1 58 THR 0.000 0.000 . 0 "[ . 1]"
1 60 LYS 0.000 0.000 . 0 "[ . 1]"
1 61 THR 0.000 0.000 . 0 "[ . 1]"
1 62 LEU 0.000 0.000 . 0 "[ . 1]"
1 63 GLN 0.000 0.000 . 0 "[ . 1]"
1 64 GLU 0.000 0.000 . 0 "[ . 1]"
1 65 ALA 0.000 0.000 . 0 "[ . 1]"
1 66 ILE 0.000 0.000 . 0 "[ . 1]"
1 67 ASP 0.453 0.156 5 0 "[ . 1]"
1 68 ASP 0.000 0.000 . 0 "[ . 1]"
1 69 MET 0.048 0.033 2 0 "[ . 1]"
1 70 GLY 0.000 0.000 . 0 "[ . 1]"
1 71 PHE 0.048 0.033 2 0 "[ . 1]"
1 72 ASP 0.000 0.000 . 0 "[ . 1]"
1 73 ALA 0.453 0.156 5 0 "[ . 1]"
1 74 VAL 0.000 0.000 . 0 "[ . 1]"
1 75 ILE 0.567 0.173 9 0 "[ . 1]"
1 76 HIS 0.000 0.000 . 0 "[ . 1]"
1 77 ASN 0.000 0.000 . 0 "[ . 1]"
1 79 ASP 0.000 0.000 . 0 "[ . 1]"
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 37 HIS H 1 37 HIS HD2 3.870 . 5.000 1.976 1.891 2.076 0.009 8 0 "[ . 1]" 3
2 1 20 ASN HA 1 23 VAL H 3.400 . 5.000 3.130 2.839 3.601 . 0 0 "[ . 1]" 3
3 1 20 ASN HA 1 22 CYS H 3.640 . 5.000 3.707 3.529 3.840 . 0 0 "[ . 1]" 3
4 1 35 GLY QA 1 37 HIS HD2 3.450 . 7.000 4.257 3.898 4.627 . 0 0 "[ . 1]" 3
5 1 37 HIS H 1 53 ASP H 3.360 . 5.000 4.904 4.273 5.047 0.047 1 0 "[ . 1]" 3
6 1 35 GLY QA 1 53 ASP H 3.820 . 6.000 3.212 3.009 3.515 . 0 0 "[ . 1]" 3
7 1 39 ILE H 1 39 ILE HB 3.650 . 5.000 3.180 2.174 3.704 . 0 0 "[ . 1]" 3
8 1 21 SER HA 1 23 VAL H 3.400 . 5.000 4.304 4.110 4.489 . 0 0 "[ . 1]" 3
9 1 24 TRP HA 1 26 ILE H 3.970 . 5.000 4.258 4.052 4.499 . 0 0 "[ . 1]" 3
10 1 26 ILE H 1 26 ILE MD 3.810 . 6.000 3.430 2.318 3.922 . 0 0 "[ . 1]" 3
11 1 27 GLU HA 1 30 ILE H 3.990 . 5.000 4.085 3.807 4.359 . 0 0 "[ . 1]" 3
12 1 25 THR H 1 25 THR MG 4.150 . 6.000 2.986 2.323 3.733 . 0 0 "[ . 1]" 3
13 1 29 GLN H 1 29 GLN QG 3.440 . 6.000 3.584 2.786 4.001 . 0 0 "[ . 1]" 3
14 1 25 THR HA 1 26 ILE H 4.170 . 5.000 3.520 3.462 3.555 . 0 0 "[ . 1]" 3
15 1 21 SER HA 1 25 THR H 3.930 . 5.000 4.058 3.849 4.362 . 0 0 "[ . 1]" 3
16 1 22 CYS HA 1 23 VAL H 3.920 . 5.000 3.485 3.451 3.509 . 0 0 "[ . 1]" 3
17 1 21 SER HA 1 22 CYS H 3.640 . 5.000 3.493 3.460 3.532 . 0 0 "[ . 1]" 3
18 1 23 VAL HA 1 25 THR H 3.980 . 5.000 4.140 4.013 4.254 . 0 0 "[ . 1]" 3
19 1 43 LEU H 1 43 LEU QB 3.400 . 6.000 2.174 1.964 2.921 . 0 0 "[ . 1]" 3
20 1 42 SER HA 1 43 LEU H 3.870 . 5.000 2.475 2.248 3.469 . 0 0 "[ . 1]" 3
21 1 38 HIS H 1 51 ILE H 3.600 . 5.000 3.030 2.752 3.618 . 0 0 "[ . 1]" 3
22 1 52 TYR H 1 52 TYR QB 3.510 . 6.000 3.181 3.110 3.272 . 0 0 "[ . 1]" 3
23 1 63 GLN H 1 66 ILE H 3.590 . 5.000 4.465 4.375 4.535 . 0 0 "[ . 1]" 3
24 1 43 LEU HA 1 46 LYS H 3.900 . 5.000 4.009 3.503 4.479 . 0 0 "[ . 1]" 3
25 1 15 GLU H 1 72 ASP H 3.490 . 5.000 3.949 3.149 4.967 . 0 0 "[ . 1]" 3
26 1 57 GLN H 1 57 GLN QB 3.320 . 6.000 2.387 2.217 2.646 . 0 0 "[ . 1]" 3
27 1 29 GLN H 1 31 GLY H 3.550 . 5.000 3.968 3.789 4.084 . 0 0 "[ . 1]" 3
28 1 33 VAL H 1 36 VAL H 4.010 . 5.000 5.092 5.021 5.172 0.172 3 0 "[ . 1]" 3
29 1 55 LYS H 1 57 GLN H 3.350 . 5.000 3.489 2.282 4.421 . 0 0 "[ . 1]" 3
30 1 47 ASN H 1 47 ASN QB 4.020 . 6.000 2.736 2.635 2.867 . 0 0 "[ . 1]" 3
31 1 36 VAL HA 1 53 ASP H 4.090 . 5.000 4.577 3.910 4.823 . 0 0 "[ . 1]" 3
32 1 24 TRP HA 1 24 TRP HD1 2.410 . 4.800 2.943 2.194 3.976 . 0 0 "[ . 1]" 3
33 1 69 MET H 1 71 PHE H 3.660 . 5.000 4.688 4.304 5.033 0.033 2 0 "[ . 1]" 3
34 1 11 THR H 1 50 ILE H 3.690 . 5.000 4.735 4.634 4.818 . 0 0 "[ . 1]" 3
35 1 65 ALA H 1 68 ASP H 3.520 . 5.000 4.243 4.128 4.343 . 0 0 "[ . 1]" 3
36 1 68 ASP H 1 70 GLY H 3.310 . 5.000 4.256 3.963 4.552 . 0 0 "[ . 1]" 3
37 1 67 ASP HA 1 71 PHE H 3.450 . 5.000 3.535 2.918 4.119 . 0 0 "[ . 1]" 3
38 1 9 SER HA 1 52 TYR H 3.680 . 5.000 3.310 3.039 3.569 . 0 0 "[ . 1]" 3
39 1 15 GLU H 1 73 ALA HA 3.790 . 5.000 3.619 2.671 4.676 . 0 0 "[ . 1]" 3
40 1 11 THR HA 1 48 ALA H 3.680 . 5.000 4.766 4.443 5.090 0.090 5 0 "[ . 1]" 3
41 1 2 ASP H 1 2 ASP QB 3.360 . 6.000 2.895 2.286 3.366 . 0 0 "[ . 1]" 3
42 1 77 ASN QB 1 77 ASN QD 3.460 . 6.000 2.319 2.182 2.585 . 0 0 "[ . 1]" 3
43 1 67 ASP HA 1 70 GLY H 3.800 . 5.000 3.705 3.405 4.149 . 0 0 "[ . 1]" 3
44 1 10 VAL H 1 51 ILE HA 3.790 . 5.000 2.871 2.470 3.245 . 0 0 "[ . 1]" 3
45 1 43 LEU HA 1 47 ASN H 4.160 . 5.000 4.674 3.708 5.179 0.179 7 0 "[ . 1]" 3
46 1 41 VAL HA 1 47 ASN H 4.160 . 5.000 4.959 4.818 5.096 0.096 5 0 "[ . 1]" 3
47 1 8 ASN QB 1 8 ASN QD 3.560 . 6.000 2.351 2.174 2.815 . 0 0 "[ . 1]" 3
48 1 14 VAL HA 1 74 VAL H 4.100 . 5.000 3.782 3.320 4.264 . 0 0 "[ . 1]" 3
49 1 40 LYS H 1 48 ALA HA 3.470 . 5.000 4.763 4.480 5.045 0.045 8 0 "[ . 1]" 3
50 1 12 ILE HA 1 76 HIS H 3.920 . 5.000 2.935 1.939 3.930 . 0 0 "[ . 1]" 3
51 1 28 GLN QB 1 28 GLN QE 3.510 . 6.000 2.731 1.785 3.631 0.115 8 0 "[ . 1]" 3
52 1 43 LEU HA 1 45 GLU H 3.450 . 5.000 4.829 4.251 5.031 0.031 2 0 "[ . 1]" 3
53 1 4 SER H 1 4 SER QB 3.450 . 6.000 2.821 2.433 3.401 . 0 0 "[ . 1]" 3
54 1 60 LYS HA 1 64 GLU H 3.320 . 5.000 4.235 4.098 4.377 . 0 0 "[ . 1]" 3
55 1 61 THR HA 1 63 GLN H 3.410 . 5.000 3.922 3.834 4.002 . 0 0 "[ . 1]" 3
56 1 64 GLU HA 1 67 ASP H 3.780 . 5.000 3.208 2.973 3.513 . 0 0 "[ . 1]" 3
57 1 14 VAL H 1 14 VAL QG 3.360 . 6.000 2.275 1.855 3.018 0.045 5 0 "[ . 1]" 3
58 1 67 ASP HA 1 69 MET H 3.540 . 5.000 4.532 4.271 4.641 . 0 0 "[ . 1]" 3
59 1 30 ILE HA 1 32 LYS H 3.430 . 5.000 4.321 4.013 4.633 . 0 0 "[ . 1]" 3
60 1 36 VAL HA 1 38 HIS H 3.540 . 5.000 3.361 3.251 3.503 . 0 0 "[ . 1]" 3
61 1 60 LYS HA 1 63 GLN H 3.410 . 5.000 3.391 3.208 3.689 . 0 0 "[ . 1]" 3
62 1 18 THR H 1 18 THR MG 3.650 . 6.000 2.633 1.918 3.998 . 0 0 "[ . 1]" 3
63 1 7 VAL H 1 7 VAL HB 3.420 . 5.000 3.195 2.433 3.787 . 0 0 "[ . 1]" 3
64 1 5 MET H 1 5 MET QB 3.530 . 6.000 2.600 1.939 3.349 . 0 0 "[ . 1]" 3
65 1 12 ILE H 1 12 ILE MD 3.500 . 6.000 3.675 3.175 4.495 . 0 0 "[ . 1]" 3
66 1 10 VAL H 1 10 VAL HB 3.750 . 5.000 2.440 2.325 2.555 . 0 0 "[ . 1]" 3
67 1 13 SER H 1 76 HIS H 3.900 . 5.000 3.956 3.182 4.903 . 0 0 "[ . 1]" 3
68 1 70 GLY QA 1 71 PHE H 3.530 . 6.000 2.684 2.552 2.800 . 0 0 "[ . 1]" 3
69 1 69 MET HA 1 70 GLY H 3.560 . 5.000 3.586 3.553 3.603 . 0 0 "[ . 1]" 3
70 1 46 LYS QB 1 47 ASN H 3.660 . 6.000 3.946 3.828 4.006 . 0 0 "[ . 1]" 3
71 1 40 LYS QB 1 41 VAL H 3.300 . 6.000 3.892 3.741 4.063 . 0 0 "[ . 1]" 3
72 1 27 GLU QB 1 41 VAL H 3.750 . 6.000 4.285 3.767 4.709 . 0 0 "[ . 1]" 3
73 1 30 ILE HB 1 31 GLY H 3.300 . 5.000 2.645 2.430 3.503 . 0 0 "[ . 1]" 3
74 1 34 ASN QB 1 35 GLY H 4.060 . 6.000 2.331 1.971 3.483 . 0 0 "[ . 1]" 3
75 1 38 HIS QB 1 39 ILE H 3.740 . 6.000 3.529 2.976 3.929 . 0 0 "[ . 1]" 3
76 1 38 HIS QB 1 51 ILE H 3.780 . 6.000 3.415 2.674 5.197 . 0 0 "[ . 1]" 3
77 1 14 VAL H 1 46 LYS QB 3.720 . 6.000 3.901 3.185 4.723 . 0 0 "[ . 1]" 3
78 1 53 ASP QB 1 55 LYS H 4.070 . 6.000 3.502 3.150 4.206 . 0 0 "[ . 1]" 3
79 1 14 VAL H 1 15 GLU H 3.620 . 5.000 4.344 4.160 4.523 . 0 0 "[ . 1]" 3
80 1 13 SER H 1 14 VAL H 3.620 . 5.000 4.535 4.331 4.636 . 0 0 "[ . 1]" 3
81 1 11 THR H 1 12 ILE H 3.690 . 5.000 4.363 4.123 4.551 . 0 0 "[ . 1]" 3
82 1 10 VAL H 1 11 THR H 3.690 . 5.000 4.390 4.278 4.452 . 0 0 "[ . 1]" 3
83 1 37 HIS H 1 51 ILE HB 4.060 . 5.000 5.188 5.034 5.314 0.314 2 0 "[ . 1]" 3
84 1 67 ASP HA 1 73 ALA H 3.300 . 5.000 4.815 4.289 5.156 0.156 5 0 "[ . 1]" 3
85 1 14 VAL H 1 47 ASN QB 4.100 . 6.000 3.967 3.574 4.402 . 0 0 "[ . 1]" 3
86 1 17 MET H 1 18 THR H 3.410 . 5.000 3.861 2.474 4.676 . 0 0 "[ . 1]" 3
87 1 51 ILE HB 1 52 TYR H 3.570 . 5.000 3.316 2.527 4.131 . 0 0 "[ . 1]" 3
88 1 7 VAL HB 1 52 TYR H 3.570 . 5.000 4.390 3.133 5.075 0.075 7 0 "[ . 1]" 3
89 1 37 HIS HD2 1 53 ASP H 3.650 . 5.000 3.656 3.180 3.965 . 0 0 "[ . 1]" 3
90 1 8 ASN QB 1 52 TYR H 3.570 . 7.000 3.487 3.041 3.821 . 0 0 "[ . 1]" 3
91 1 10 VAL H 1 52 TYR HE1 3.720 . 5.000 2.659 2.374 2.915 . 0 0 "[ . 1]" 3
92 1 52 TYR H 1 53 ASP H 3.360 . 5.000 4.406 4.369 4.430 . 0 0 "[ . 1]" 3
93 1 49 THR H 1 50 ILE H 3.410 . 5.000 4.406 4.250 4.547 . 0 0 "[ . 1]" 3
94 1 2 ASP QB 1 5 MET H 3.450 . 6.000 3.148 2.746 3.986 . 0 0 "[ . 1]" 3
95 1 44 GLU H 1 46 LYS H 3.650 . 5.000 3.762 3.491 4.161 . 0 0 "[ . 1]" 3
96 1 9 SER QB 1 10 VAL H 3.510 . 7.000 3.414 3.018 3.797 . 0 0 "[ . 1]" 3
97 1 18 THR H 1 22 CYS QB 3.910 . 6.000 3.551 2.322 4.802 . 0 0 "[ . 1]" 3
98 1 19 CYS H 1 22 CYS QB 3.850 . 6.000 2.774 2.449 2.985 . 0 0 "[ . 1]" 3
99 1 72 ASP HA 1 73 ALA H 3.300 . 5.000 2.264 2.212 2.421 . 0 0 "[ . 1]" 3
100 1 52 TYR HD2 1 53 ASP H 3.650 . 5.000 3.776 3.504 4.057 . 0 0 "[ . 1]" 3
101 1 19 CYS QB 1 20 ASN H 3.480 . 6.000 2.864 2.348 3.724 . 0 0 "[ . 1]" 3
102 1 10 VAL HB 1 11 THR H 3.780 . 5.000 4.462 4.319 4.552 . 0 0 "[ . 1]" 3
103 1 12 ILE HB 1 13 SER H 4.010 . 5.000 4.258 4.093 4.586 . 0 0 "[ . 1]" 3
104 1 13 SER QB 1 14 VAL H 3.850 . 6.000 3.449 3.116 3.895 . 0 0 "[ . 1]" 3
105 1 14 VAL HB 1 47 ASN H 4.270 . 5.000 4.333 2.855 5.116 0.116 2 0 "[ . 1]" 3
106 1 15 GLU QB 1 16 GLY H 3.610 . 6.000 3.009 2.340 3.472 . 0 0 "[ . 1]" 3
107 1 7 VAL H 1 8 ASN H 3.700 . 5.000 4.540 4.406 4.692 . 0 0 "[ . 1]" 3
108 1 67 ASP H 1 67 ASP QB 3.390 . 6.000 2.115 2.003 2.203 . 0 0 "[ . 1]" 3
109 1 66 ILE H 1 66 ILE MD 3.370 . 6.000 3.867 3.433 4.240 . 0 0 "[ . 1]" 3
110 1 55 LYS HA 1 56 LEU H 3.760 . 5.000 3.522 3.410 3.607 . 0 0 "[ . 1]" 3
111 1 71 PHE QD 1 72 ASP H 4.030 . 6.000 3.940 3.323 4.229 . 0 0 "[ . 1]" 3
112 1 18 THR H 1 46 LYS QD 3.600 . 6.000 5.318 4.875 5.527 . 0 0 "[ . 1]" 3
113 1 71 PHE H 1 71 PHE HD2 3.480 . 5.000 3.270 3.020 3.529 . 0 0 "[ . 1]" 3
114 1 27 GLU H 1 41 VAL QG 3.510 . 6.000 3.153 2.769 3.457 . 0 0 "[ . 1]" 3
115 1 52 TYR HD2 1 57 GLN H 3.740 . 5.000 3.757 3.135 4.542 . 0 0 "[ . 1]" 3
116 1 35 GLY H 1 56 LEU QD 3.540 . 6.000 3.519 2.825 4.345 . 0 0 "[ . 1]" 3
117 1 75 ILE MD 1 76 HIS H 3.430 . 6.000 4.283 3.041 5.002 . 0 0 "[ . 1]" 3
118 1 75 ILE MD 1 77 ASN H 4.050 . 6.000 3.822 2.886 4.672 . 0 0 "[ . 1]" 3
119 1 62 LEU H 1 62 LEU QD 3.370 . 6.000 2.929 2.041 3.204 . 0 0 "[ . 1]" 3
120 1 13 SER H 1 74 VAL H 3.580 . 5.000 3.014 2.780 3.354 . 0 0 "[ . 1]" 3
121 1 63 GLN H 1 75 ILE MD 3.370 . 6.000 4.243 2.937 5.097 . 0 0 "[ . 1]" 3
122 1 12 ILE H 1 48 ALA H 3.350 . 5.000 3.133 2.933 3.329 . 0 0 "[ . 1]" 3
123 1 62 LEU QD 1 63 GLN H 3.370 . 6.000 4.038 3.712 4.171 . 0 0 "[ . 1]" 3
124 1 58 THR H 1 62 LEU QD 4.140 . 6.000 3.575 3.272 4.069 . 0 0 "[ . 1]" 3
125 1 64 GLU QG 1 65 ALA H 3.810 . 6.000 3.525 2.465 4.561 . 0 0 "[ . 1]" 3
126 1 26 ILE H 1 69 MET ME 3.920 . 6.000 4.772 4.502 4.876 . 0 0 "[ . 1]" 3
127 1 10 VAL QG 1 77 ASN H 4.050 . 6.000 4.149 3.465 4.546 . 0 0 "[ . 1]" 3
128 1 12 ILE MD 1 63 GLN H 3.370 . 6.000 4.150 2.894 4.576 . 0 0 "[ . 1]" 3
129 1 14 VAL QG 1 15 GLU H 3.530 . 6.000 2.857 1.951 3.465 . 0 0 "[ . 1]" 3
130 1 14 VAL QG 1 47 ASN H 3.860 . 6.000 3.188 2.113 3.917 . 0 0 "[ . 1]" 3
131 1 7 VAL QG 1 8 ASN H 3.550 . 6.000 2.409 1.893 3.246 0.007 6 0 "[ . 1]" 3
132 1 69 MET QB 1 70 GLY H 3.930 . 6.000 2.522 2.272 2.765 . 0 0 "[ . 1]" 3
133 1 4 SER H 1 5 MET H 3.550 . 5.000 1.972 1.863 2.110 0.037 7 0 "[ . 1]" 3
134 1 73 ALA MB 1 74 VAL H 3.470 . 6.000 2.910 2.313 3.395 . 0 0 "[ . 1]" 3
135 1 13 SER H 1 75 ILE HB 4.010 . 5.000 4.753 3.461 5.173 0.173 9 0 "[ . 1]" 3
136 1 5 MET QG 1 6 GLY H 4.210 . 6.000 4.331 3.833 4.576 . 0 0 "[ . 1]" 3
137 1 14 VAL QG 1 48 ALA H 3.590 . 6.000 2.952 2.421 3.661 . 0 0 "[ . 1]" 3
138 1 30 ILE MD 1 66 ILE H 3.850 . 6.000 4.196 3.584 4.952 . 0 0 "[ . 1]" 3
139 1 65 ALA HA 1 66 ILE H 3.860 . 5.000 3.490 3.472 3.512 . 0 0 "[ . 1]" 3
140 1 76 HIS H 1 76 HIS QB 3.360 . 6.000 2.340 2.183 2.970 . 0 0 "[ . 1]" 3
141 1 74 VAL H 1 74 VAL HB 3.360 . 5.000 2.910 2.447 3.584 . 0 0 "[ . 1]" 3
142 1 26 ILE MG 1 27 GLU H 3.950 . 6.000 3.385 3.069 3.667 . 0 0 "[ . 1]" 3
143 1 17 MET ME 1 42 SER H 3.600 . 6.000 4.314 3.499 4.882 . 0 0 "[ . 1]" 3
144 1 17 MET ME 1 47 ASN H 4.270 . 6.000 4.052 2.643 4.919 . 0 0 "[ . 1]" 3
145 1 17 MET ME 1 23 VAL H 4.130 . 6.000 4.759 3.988 4.986 . 0 0 "[ . 1]" 3
146 1 79 ASP H 1 79 ASP QB 3.450 . 6.000 2.725 2.487 3.179 . 0 0 "[ . 1]" 3
147 1 23 VAL MG2 1 43 LEU H 3.760 . 6.000 2.305 1.872 3.472 0.028 5 0 "[ . 1]" 3
stop_
save_
Contact the webmaster for help, if required. Sunday, June 23, 2024 7:47:30 PM GMT (wattos1)