NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
385204 |
1kvi   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1kvi
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 53
_Distance_constraint_stats_list.Viol_count 86
_Distance_constraint_stats_list.Viol_total 83.448
_Distance_constraint_stats_list.Viol_max 0.281
_Distance_constraint_stats_list.Viol_rms 0.0453
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0157
_Distance_constraint_stats_list.Viol_average_violations_only 0.0970
_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 4 SER 0.000 0.000 . 0 "[ . 1]"
1 7 VAL 0.385 0.186 7 0 "[ . 1]"
1 8 ASN 0.385 0.186 7 0 "[ . 1]"
1 9 SER 0.000 0.000 . 0 "[ . 1]"
1 10 VAL 0.068 0.068 8 0 "[ . 1]"
1 12 ILE 0.000 0.000 . 0 "[ . 1]"
1 14 VAL 0.080 0.028 1 0 "[ . 1]"
1 16 GLY 0.000 0.000 . 0 "[ . 1]"
1 20 ASN 0.000 0.000 . 0 "[ . 1]"
1 22 CYS 1.089 0.235 9 0 "[ . 1]"
1 23 VAL 3.032 0.235 9 0 "[ . 1]"
1 24 TRP 1.943 0.225 3 0 "[ . 1]"
1 26 ILE 0.000 0.000 . 0 "[ . 1]"
1 28 GLN 0.000 0.000 . 0 "[ . 1]"
1 30 ILE 0.000 0.000 . 0 "[ . 1]"
1 33 VAL 0.000 0.000 . 0 "[ . 1]"
1 34 ASN 0.000 0.000 . 0 "[ . 1]"
1 35 GLY 0.000 0.000 . 0 "[ . 1]"
1 36 VAL 0.625 0.184 10 0 "[ . 1]"
1 37 HIS 2.027 0.281 8 0 "[ . 1]"
1 38 HIS 0.055 0.027 1 0 "[ . 1]"
1 39 ILE 0.000 0.000 . 0 "[ . 1]"
1 40 LYS 0.065 0.035 8 0 "[ . 1]"
1 41 VAL 0.000 0.000 . 0 "[ . 1]"
1 42 SER 0.048 0.039 8 0 "[ . 1]"
1 43 LEU 0.000 0.000 . 0 "[ . 1]"
1 44 GLU 0.000 0.000 . 0 "[ . 1]"
1 47 ASN 0.128 0.039 8 0 "[ . 1]"
1 48 ALA 0.000 0.000 . 0 "[ . 1]"
1 49 THR 0.065 0.035 8 0 "[ . 1]"
1 51 ILE 2.684 0.281 8 0 "[ . 1]"
1 52 TYR 2.262 0.179 6 0 "[ . 1]"
1 53 ASP 0.000 0.000 . 0 "[ . 1]"
1 55 LYS 0.387 0.100 10 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 0.183 0.183 5 0 "[ . 1]"
1 68 ASP 0.000 0.000 . 0 "[ . 1]"
1 69 MET 0.000 0.000 . 0 "[ . 1]"
1 71 PHE 0.000 0.000 . 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 37 HIS HD2 1 52 TYR HA 2.870 . 3.300 3.379 3.300 3.434 0.134 9 0 "[ . 1]" 1
2 1 22 CYS H 1 23 VAL H 2.890 . 3.300 3.409 3.356 3.535 0.235 9 0 "[ . 1]" 1
3 1 62 LEU H 1 62 LEU QB 3.160 . 4.300 2.292 2.035 2.618 . 0 0 "[ . 1]" 1
4 1 61 THR H 1 61 THR MG 3.180 . 4.300 3.694 3.677 3.713 . 0 0 "[ . 1]" 1
5 1 66 ILE H 1 66 ILE HB 3.210 . 3.300 2.443 2.028 3.483 0.183 5 0 "[ . 1]" 1
6 1 65 ALA H 1 65 ALA MB 3.040 . 4.300 1.966 1.913 2.139 . 0 0 "[ . 1]" 1
7 1 60 LYS H 1 60 LYS QB 3.020 . 4.300 2.076 1.943 2.337 . 0 0 "[ . 1]" 1
8 1 68 ASP H 1 68 ASP QB 3.170 . 4.300 2.142 2.021 2.207 . 0 0 "[ . 1]" 1
9 1 55 LYS H 1 55 LYS QG 3.280 . 4.300 1.897 1.800 2.143 0.100 10 0 "[ . 1]" 1
10 1 55 LYS H 1 55 LYS QB 3.110 . 4.300 2.562 2.433 2.636 . 0 0 "[ . 1]" 1
11 1 69 MET H 1 69 MET QB 3.210 . 4.300 2.256 1.965 2.463 . 0 0 "[ . 1]" 1
12 1 53 ASP H 1 53 ASP QB 3.010 . 4.300 2.238 1.926 2.593 . 0 0 "[ . 1]" 1
13 1 49 THR H 1 49 THR HB 2.880 . 3.300 2.735 2.516 3.155 . 0 0 "[ . 1]" 1
14 1 49 THR H 1 49 THR HA 2.870 . 3.300 2.997 2.987 3.008 . 0 0 "[ . 1]" 1
15 1 43 LEU H 1 43 LEU HA 2.920 . 3.300 2.950 2.803 3.003 . 0 0 "[ . 1]" 1
16 1 33 VAL H 1 33 VAL HB 3.080 . 3.300 2.220 2.043 2.392 . 0 0 "[ . 1]" 1
17 1 34 ASN H 1 34 ASN QB 2.840 . 4.300 2.630 1.947 3.192 . 0 0 "[ . 1]" 1
18 1 77 ASN H 1 77 ASN HA 2.870 . 3.300 2.979 2.918 3.003 . 0 0 "[ . 1]" 1
19 1 51 ILE HA 1 52 TYR HE1 3.050 . 3.300 3.441 3.393 3.479 0.179 6 0 "[ . 1]" 1
20 1 36 VAL H 1 36 VAL HB 3.110 . 3.300 2.765 2.207 3.484 0.184 10 0 "[ . 1]" 1
21 1 42 SER H 1 42 SER HA 2.870 . 3.300 2.996 2.972 3.004 . 0 0 "[ . 1]" 1
22 1 42 SER H 1 42 SER QB 3.090 . 4.300 2.610 2.362 2.991 . 0 0 "[ . 1]" 1
23 1 44 GLU H 1 44 GLU QB 3.290 . 4.300 2.166 1.930 2.527 . 0 0 "[ . 1]" 1
24 1 36 VAL H 1 36 VAL MG1 3.300 . 4.300 2.699 1.830 3.694 0.070 5 0 "[ . 1]" 1
25 1 7 VAL HB 1 8 ASN H 3.300 . 3.300 3.306 3.120 3.486 0.186 7 0 "[ . 1]" 1
26 1 4 SER QB 1 7 VAL H 3.210 . 4.300 3.302 2.597 3.861 . 0 0 "[ . 1]" 1
27 1 64 GLU H 1 64 GLU QB 3.220 . 4.300 2.065 1.926 2.164 . 0 0 "[ . 1]" 1
28 1 28 GLN H 1 28 GLN QB 2.940 . 4.300 2.054 1.928 2.145 . 0 0 "[ . 1]" 1
29 1 26 ILE H 1 26 ILE QG 3.300 . 4.300 2.355 1.933 3.576 . 0 0 "[ . 1]" 1
30 1 20 ASN H 1 20 ASN HA 2.850 . 3.300 2.859 2.673 3.004 . 0 0 "[ . 1]" 1
31 1 24 TRP H 1 24 TRP QB 3.260 . 4.300 2.139 2.113 2.170 . 0 0 "[ . 1]" 1
32 1 26 ILE H 1 26 ILE HB 3.110 . 3.300 2.262 1.982 2.414 . 0 0 "[ . 1]" 1
33 1 37 HIS HD2 1 51 ILE HB 2.830 . 3.300 3.422 3.369 3.581 0.281 8 0 "[ . 1]" 1
34 1 30 ILE H 1 30 ILE QG 3.130 . 4.300 2.954 1.950 3.975 . 0 0 "[ . 1]" 1
35 1 51 ILE MD 1 52 TYR H 3.180 . 4.300 3.184 2.623 3.479 . 0 0 "[ . 1]" 1
36 1 8 ASN H 1 8 ASN QB 3.300 . 4.300 2.362 2.144 2.648 . 0 0 "[ . 1]" 1
37 1 38 HIS HD2 1 51 ILE HB 2.890 . 4.300 4.030 2.887 4.327 0.027 1 0 "[ . 1]" 1
38 1 24 TRP HZ3 1 41 VAL QG 3.150 . 5.300 3.733 3.434 3.991 . 0 0 "[ . 1]" 1
39 1 36 VAL HA 1 37 HIS HD2 3.030 . 3.300 3.001 2.384 3.308 0.008 4 0 "[ . 1]" 1
40 1 35 GLY QA 1 37 HIS HD2 3.140 . 5.300 4.737 4.574 4.862 . 0 0 "[ . 1]" 1
41 1 14 VAL HB 1 47 ASN HA 3.250 . 3.300 3.234 3.040 3.328 0.028 1 0 "[ . 1]" 1
42 1 24 TRP HZ3 1 43 LEU QD 2.950 . 5.300 3.013 2.005 3.735 . 0 0 "[ . 1]" 1
43 1 16 GLY QA 1 71 PHE HD1 2.880 . 5.300 4.526 3.892 4.721 . 0 0 "[ . 1]" 1
44 1 9 SER QB 1 51 ILE HA 2.890 . 5.300 3.486 3.311 3.766 . 0 0 "[ . 1]" 1
45 1 12 ILE H 1 48 ALA H 3.180 . 3.300 2.775 2.362 2.976 . 0 0 "[ . 1]" 1
46 1 39 ILE HA 1 39 ILE MD 3.120 . 4.300 3.397 2.810 3.611 . 0 0 "[ . 1]" 1
47 1 48 ALA HA 1 48 ALA MB 2.810 . 4.300 2.135 2.115 2.153 . 0 0 "[ . 1]" 1
48 1 42 SER H 1 47 ASN H 3.230 . 3.300 3.159 3.001 3.339 0.039 8 0 "[ . 1]" 1
49 1 40 LYS H 1 49 THR H 3.270 . 3.300 3.084 2.731 3.335 0.035 8 0 "[ . 1]" 1
50 1 57 GLN HA 1 58 THR H 3.150 . 3.300 2.773 2.272 3.070 . 0 0 "[ . 1]" 1
51 1 23 VAL HA 1 24 TRP H 3.260 . 3.300 3.494 3.444 3.525 0.225 3 0 "[ . 1]" 1
52 1 20 ASN HA 1 24 TRP HE3 2.880 . 3.300 2.305 1.963 2.817 . 0 0 "[ . 1]" 1
53 1 10 VAL QG 1 52 TYR HE1 3.060 . 5.300 2.209 1.832 2.989 0.068 8 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 118
_Distance_constraint_stats_list.Viol_count 165
_Distance_constraint_stats_list.Viol_total 122.440
_Distance_constraint_stats_list.Viol_max 0.446
_Distance_constraint_stats_list.Viol_rms 0.0374
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0104
_Distance_constraint_stats_list.Viol_average_violations_only 0.0742
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 ASP 1.025 0.197 2 0 "[ . 1]"
1 4 SER 1.025 0.197 2 0 "[ . 1]"
1 5 MET 0.157 0.104 1 0 "[ . 1]"
1 6 GLY 0.157 0.104 1 0 "[ . 1]"
1 7 VAL 0.182 0.050 6 0 "[ . 1]"
1 8 ASN 0.003 0.003 5 0 "[ . 1]"
1 9 SER 2.595 0.210 10 0 "[ . 1]"
1 10 VAL 1.103 0.147 7 0 "[ . 1]"
1 11 THR 0.247 0.165 7 0 "[ . 1]"
1 12 ILE 0.000 0.000 . 0 "[ . 1]"
1 13 SER 0.001 0.001 10 0 "[ . 1]"
1 14 VAL 0.022 0.022 6 0 "[ . 1]"
1 17 MET 0.247 0.064 10 0 "[ . 1]"
1 22 CYS 0.037 0.026 4 0 "[ . 1]"
1 23 VAL 0.116 0.116 8 0 "[ . 1]"
1 24 TRP 1.195 0.179 8 0 "[ . 1]"
1 25 THR 0.114 0.042 1 0 "[ . 1]"
1 26 ILE 0.044 0.026 6 0 "[ . 1]"
1 27 GLU 0.044 0.026 6 0 "[ . 1]"
1 28 GLN 0.056 0.018 2 0 "[ . 1]"
1 29 GLN 0.185 0.033 5 0 "[ . 1]"
1 30 ILE 1.136 0.212 9 0 "[ . 1]"
1 31 GLY 0.065 0.014 4 0 "[ . 1]"
1 32 LYS 0.000 0.000 . 0 "[ . 1]"
1 33 VAL 0.401 0.194 10 0 "[ . 1]"
1 36 VAL 0.000 0.000 . 0 "[ . 1]"
1 37 HIS 1.583 0.446 5 0 "[ . 1]"
1 38 HIS 0.004 0.004 2 0 "[ . 1]"
1 39 ILE 0.412 0.206 2 0 "[ . 1]"
1 40 LYS 0.000 0.000 . 0 "[ . 1]"
1 41 VAL 0.000 0.000 . 0 "[ . 1]"
1 42 SER 0.000 0.000 . 0 "[ . 1]"
1 43 LEU 0.000 0.000 . 0 "[ . 1]"
1 46 LYS 0.000 0.000 . 0 "[ . 1]"
1 47 ASN 0.001 0.001 10 0 "[ . 1]"
1 48 ALA 0.000 0.000 . 0 "[ . 1]"
1 49 THR 0.212 0.165 7 0 "[ . 1]"
1 50 ILE 0.008 0.008 10 0 "[ . 1]"
1 51 ILE 1.769 0.197 6 0 "[ . 1]"
1 52 TYR 3.204 0.210 10 0 "[ . 1]"
1 53 ASP 0.182 0.050 6 0 "[ . 1]"
1 55 LYS 0.000 0.000 . 0 "[ . 1]"
1 58 THR 0.229 0.071 4 0 "[ . 1]"
1 60 LYS 0.000 0.000 . 0 "[ . 1]"
1 61 THR 0.234 0.194 10 0 "[ . 1]"
1 62 LEU 0.182 0.038 8 0 "[ . 1]"
1 63 GLN 0.182 0.038 8 0 "[ . 1]"
1 64 GLU 0.000 0.000 . 0 "[ . 1]"
1 65 ALA 0.000 0.000 . 0 "[ . 1]"
1 66 ILE 0.050 0.014 6 0 "[ . 1]"
1 67 ASP 0.050 0.014 6 0 "[ . 1]"
1 68 ASP 0.000 0.000 . 0 "[ . 1]"
1 69 MET 0.287 0.078 1 0 "[ . 1]"
1 70 GLY 0.000 0.000 . 0 "[ . 1]"
1 71 PHE 0.819 0.078 1 0 "[ . 1]"
1 72 ASP 0.000 0.000 . 0 "[ . 1]"
1 73 ALA 0.022 0.022 6 0 "[ . 1]"
1 74 VAL 0.000 0.000 . 0 "[ . 1]"
1 75 ILE 0.000 0.000 . 0 "[ . 1]"
1 76 HIS 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 5 MET HA 1 6 GLY H 2.440 . 2.800 2.603 2.276 2.904 0.104 1 0 "[ . 1]" 2
2 1 2 ASP HA 1 4 SER H 2.690 . 2.800 2.903 2.881 2.997 0.197 2 0 "[ . 1]" 2
3 1 9 SER HA 1 10 VAL H 2.450 . 2.800 2.224 2.170 2.375 . 0 0 "[ . 1]" 2
4 1 7 VAL HA 1 8 ASN H 2.460 . 2.800 2.300 2.188 2.437 . 0 0 "[ . 1]" 2
5 1 11 THR HA 1 12 ILE H 2.410 . 2.800 2.369 2.255 2.524 . 0 0 "[ . 1]" 2
6 1 10 VAL HA 1 11 THR H 2.510 . 2.800 2.231 2.203 2.281 . 0 0 "[ . 1]" 2
7 1 26 ILE MD 1 71 PHE HE2 2.560 . 3.800 2.901 2.687 3.047 . 0 0 "[ . 1]" 2
8 1 52 TYR HE2 1 58 THR HA 2.210 . 2.800 2.738 2.468 2.852 0.052 6 0 "[ . 1]" 2
9 1 7 VAL HA 1 53 ASP HA 2.510 . 2.800 1.953 1.850 2.296 0.050 6 0 "[ . 1]" 2
10 1 6 GLY QA 1 7 VAL H 2.560 . 3.800 2.683 2.453 2.938 . 0 0 "[ . 1]" 2
11 1 71 PHE HA 1 71 PHE HD1 2.020 . 2.800 2.684 1.862 2.865 0.065 7 0 "[ . 1]" 2
12 1 69 MET QB 1 71 PHE HE2 2.510 . 4.800 3.357 2.347 4.536 . 0 0 "[ . 1]" 2
13 1 13 SER HA 1 47 ASN HA 2.400 . 2.800 2.379 2.020 2.801 0.001 10 0 "[ . 1]" 2
14 1 10 VAL HB 1 52 TYR HD1 2.690 . 2.800 2.910 2.868 2.947 0.147 7 0 "[ . 1]" 2
15 1 31 GLY H 1 32 LYS H 2.300 . 2.800 2.425 2.282 2.610 . 0 0 "[ . 1]" 2
16 1 60 LYS H 1 61 THR H 2.760 . 2.800 2.584 2.341 2.738 . 0 0 "[ . 1]" 2
17 1 62 LEU H 1 63 GLN H 2.750 . 2.800 2.808 2.733 2.838 0.038 8 0 "[ . 1]" 2
18 1 10 VAL QG 1 52 TYR HD1 2.670 . 4.800 3.548 3.474 3.654 . 0 0 "[ . 1]" 2
19 1 8 ASN HA 1 9 SER H 2.450 . 2.800 2.546 2.305 2.803 0.003 5 0 "[ . 1]" 2
20 1 9 SER HA 1 52 TYR HD1 2.510 . 2.800 2.985 2.952 3.010 0.210 10 0 "[ . 1]" 2
21 1 52 TYR QB 1 52 TYR QD 2.230 . 4.800 2.162 2.155 2.174 . 0 0 "[ . 1]" 2
22 1 52 TYR HD2 1 58 THR HA 2.790 . 2.800 2.662 1.873 2.871 0.071 4 0 "[ . 1]" 2
23 1 51 ILE HA 1 52 TYR HD1 2.540 . 2.800 2.164 2.108 2.206 . 0 0 "[ . 1]" 2
24 1 52 TYR HA 1 52 TYR QD 2.500 . 3.800 3.674 3.645 3.698 . 0 0 "[ . 1]" 2
25 1 10 VAL HB 1 52 TYR HE1 2.180 . 2.800 2.350 2.155 2.644 . 0 0 "[ . 1]" 2
26 1 9 SER HA 1 52 TYR HE1 2.570 . 2.800 2.738 2.660 2.821 0.021 5 0 "[ . 1]" 2
27 1 24 TRP HA 1 27 GLU QB 2.260 . 2.800 2.374 2.214 2.553 . 0 0 "[ . 1]" 2
28 1 60 LYS HA 1 63 GLN QB 2.080 . 2.800 2.424 2.191 2.621 . 0 0 "[ . 1]" 2
29 1 61 THR HA 1 64 GLU QB 2.310 . 2.800 2.568 2.340 2.654 . 0 0 "[ . 1]" 2
30 1 64 GLU QB 1 64 GLU QG 1.850 . 4.800 2.084 2.050 2.108 . 0 0 "[ . 1]" 2
31 1 62 LEU HA 1 65 ALA MB 2.180 . 2.800 2.136 2.048 2.275 . 0 0 "[ . 1]" 2
32 1 64 GLU HA 1 67 ASP QB 2.240 . 2.800 2.443 2.157 2.601 . 0 0 "[ . 1]" 2
33 1 65 ALA HA 1 68 ASP QB 2.350 . 2.800 2.492 2.270 2.638 . 0 0 "[ . 1]" 2
34 1 68 ASP HA 1 68 ASP QB 1.960 . 2.800 2.387 2.291 2.528 . 0 0 "[ . 1]" 2
35 1 33 VAL QG 1 61 THR MG 2.430 . 3.800 2.103 1.706 2.344 0.194 10 0 "[ . 1]" 2
36 1 27 GLU QB 1 27 GLU QG 2.140 . 4.800 2.071 2.009 2.109 . 0 0 "[ . 1]" 2
37 1 25 THR HA 1 28 GLN QB 2.240 . 2.800 2.525 2.276 2.675 . 0 0 "[ . 1]" 2
38 1 28 GLN HA 1 28 GLN QB 2.150 . 2.800 2.483 2.415 2.547 . 0 0 "[ . 1]" 2
39 1 29 GLN HA 1 29 GLN QB 2.460 . 2.800 2.472 2.389 2.553 . 0 0 "[ . 1]" 2
40 1 30 ILE HA 1 33 VAL HB 2.080 . 2.800 2.602 2.021 2.860 0.060 2 0 "[ . 1]" 2
41 1 30 ILE HA 1 30 ILE HB 2.010 . 2.800 2.718 2.415 3.012 0.212 9 0 "[ . 1]" 2
42 1 32 LYS HA 1 32 LYS QB 2.320 . 2.800 2.472 2.314 2.552 . 0 0 "[ . 1]" 2
43 1 29 GLN HA 1 32 LYS QB 2.260 . 2.800 2.429 2.047 2.629 . 0 0 "[ . 1]" 2
44 1 69 MET HA 1 69 MET QB 2.140 . 2.800 2.425 2.330 2.542 . 0 0 "[ . 1]" 2
45 1 41 VAL HA 1 48 ALA HA 2.790 . 2.800 2.159 1.911 2.799 . 0 0 "[ . 1]" 2
46 1 36 VAL HA 1 52 TYR HA 2.210 . 2.800 2.430 1.979 2.771 . 0 0 "[ . 1]" 2
47 1 17 MET HA 1 71 PHE HE1 2.280 . 2.800 2.534 1.943 2.787 . 0 0 "[ . 1]" 2
48 1 11 THR HA 1 49 THR HA 2.240 . 2.800 2.329 2.017 2.674 . 0 0 "[ . 1]" 2
49 1 39 ILE HA 1 50 ILE HA 2.690 . 2.800 2.187 1.934 2.808 0.008 10 0 "[ . 1]" 2
50 1 9 SER HA 1 51 ILE HA 2.630 . 2.800 1.828 1.818 1.848 0.082 4 0 "[ . 1]" 2
51 1 14 VAL HA 1 73 ALA HA 2.510 . 2.800 2.462 1.943 2.822 0.022 6 0 "[ . 1]" 2
52 1 22 CYS QB 1 71 PHE HE1 2.480 . 4.800 3.023 2.333 4.247 . 0 0 "[ . 1]" 2
53 1 69 MET QB 1 69 MET ME 2.430 . 4.800 3.339 2.885 3.655 . 0 0 "[ . 1]" 2
54 1 22 CYS HA 1 71 PHE HE1 2.660 . 2.800 2.425 1.874 2.811 0.026 4 0 "[ . 1]" 2
55 1 8 ASN QB 1 52 TYR HE1 2.650 . 3.800 3.061 2.754 3.334 . 0 0 "[ . 1]" 2
56 1 52 TYR HE1 1 62 LEU QD 2.670 . 4.800 3.412 3.105 3.597 . 0 0 "[ . 1]" 2
57 1 52 TYR HD1 1 62 LEU QD 2.310 . 4.800 3.068 2.630 3.495 . 0 0 "[ . 1]" 2
58 1 50 ILE MD 1 52 TYR HD1 2.250 . 3.800 2.645 2.332 3.012 . 0 0 "[ . 1]" 2
59 1 32 LYS H 1 33 VAL H 2.770 . 2.800 2.392 2.092 2.527 . 0 0 "[ . 1]" 2
60 1 73 ALA HA 1 73 ALA MB 2.400 . 3.800 2.132 2.115 2.156 . 0 0 "[ . 1]" 2
61 1 11 THR HA 1 11 THR MG 2.360 . 3.800 2.209 1.937 2.512 . 0 0 "[ . 1]" 2
62 1 11 THR HA 1 11 THR HB 2.760 . 2.800 2.626 2.388 2.835 0.035 1 0 "[ . 1]" 2
63 1 12 ILE MD 1 47 ASN HA 2.790 . 3.800 2.916 2.734 3.103 . 0 0 "[ . 1]" 2
64 1 47 ASN HA 1 47 ASN QB 2.470 . 3.800 2.324 2.198 2.552 . 0 0 "[ . 1]" 2
65 1 9 SER HA 1 9 SER QB 2.330 . 3.800 2.275 2.190 2.465 . 0 0 "[ . 1]" 2
66 1 24 TRP QB 1 24 TRP HD1 2.450 . 4.800 2.595 2.535 2.638 . 0 0 "[ . 1]" 2
67 1 24 TRP HA 1 24 TRP HD1 2.380 . 2.800 2.896 2.839 2.979 0.179 8 0 "[ . 1]" 2
68 1 23 VAL QG 1 24 TRP HD1 2.690 . 5.800 4.203 4.031 4.294 . 0 0 "[ . 1]" 2
69 1 52 TYR HA 1 52 TYR QB 2.090 . 3.800 2.208 2.204 2.215 . 0 0 "[ . 1]" 2
70 1 51 ILE HA 1 51 ILE HB 2.600 . 2.800 2.808 2.618 2.997 0.197 6 0 "[ . 1]" 2
71 1 46 LYS HA 1 47 ASN H 2.640 . 2.800 2.563 2.441 2.672 . 0 0 "[ . 1]" 2
72 1 41 VAL HA 1 42 SER H 2.310 . 2.800 2.283 2.238 2.392 . 0 0 "[ . 1]" 2
73 1 42 SER HA 1 43 LEU H 2.330 . 2.800 2.376 2.204 2.514 . 0 0 "[ . 1]" 2
74 1 74 VAL HA 1 75 ILE H 2.380 . 2.800 2.274 2.212 2.440 . 0 0 "[ . 1]" 2
75 1 73 ALA HA 1 74 VAL H 2.590 . 2.800 2.372 2.243 2.582 . 0 0 "[ . 1]" 2
76 1 22 CYS QB 1 24 TRP HZ3 2.280 . 4.800 4.129 3.683 4.359 . 0 0 "[ . 1]" 2
77 1 75 ILE HA 1 76 HIS H 2.570 . 2.800 2.340 2.249 2.461 . 0 0 "[ . 1]" 2
78 1 72 ASP HA 1 73 ALA H 2.460 . 2.800 2.460 2.360 2.674 . 0 0 "[ . 1]" 2
79 1 12 ILE HA 1 13 SER H 2.440 . 2.800 2.381 2.212 2.640 . 0 0 "[ . 1]" 2
80 1 39 ILE HA 1 40 LYS H 2.500 . 2.800 2.317 2.216 2.551 . 0 0 "[ . 1]" 2
81 1 47 ASN HA 1 48 ALA H 2.540 . 2.800 2.549 2.424 2.695 . 0 0 "[ . 1]" 2
82 1 49 THR HA 1 50 ILE H 2.540 . 2.800 2.243 2.212 2.346 . 0 0 "[ . 1]" 2
83 1 50 ILE HA 1 51 ILE H 2.510 . 2.800 2.375 2.294 2.510 . 0 0 "[ . 1]" 2
84 1 52 TYR HA 1 53 ASP H 2.630 . 2.800 2.237 2.184 2.344 . 0 0 "[ . 1]" 2
85 1 38 HIS HA 1 39 ILE H 2.540 . 2.800 2.369 2.249 2.519 . 0 0 "[ . 1]" 2
86 1 36 VAL HA 1 37 HIS H 2.530 . 2.800 2.262 2.205 2.415 . 0 0 "[ . 1]" 2
87 1 13 SER HA 1 14 VAL H 2.660 . 2.800 2.306 2.221 2.487 . 0 0 "[ . 1]" 2
88 1 71 PHE HA 1 72 ASP H 2.550 . 2.800 2.259 2.208 2.478 . 0 0 "[ . 1]" 2
89 1 51 ILE HA 1 52 TYR H 2.500 . 2.800 2.540 2.437 2.732 . 0 0 "[ . 1]" 2
90 1 26 ILE MD 1 71 PHE HD1 2.650 . 3.800 3.186 3.133 3.263 . 0 0 "[ . 1]" 2
91 1 69 MET QB 1 71 PHE HD2 2.280 . 4.800 2.147 1.822 3.777 0.078 1 0 "[ . 1]" 2
92 1 37 HIS HD2 1 51 ILE MD 2.410 . 4.800 3.047 1.819 3.952 0.081 2 0 "[ . 1]" 2
93 1 37 HIS QB 1 37 HIS HD2 2.460 . 4.800 2.933 2.855 3.121 . 0 0 "[ . 1]" 2
94 1 17 MET HA 1 71 PHE HD1 2.750 . 2.800 2.758 2.311 2.864 0.064 10 0 "[ . 1]" 2
95 1 26 ILE H 1 27 GLU H 2.740 . 2.800 2.724 2.605 2.826 0.026 6 0 "[ . 1]" 2
96 1 28 GLN H 1 29 GLN H 2.750 . 2.800 2.765 2.658 2.818 0.018 2 0 "[ . 1]" 2
97 1 37 HIS HD2 1 53 ASP QB 2.720 . 4.800 3.853 2.947 4.030 . 0 0 "[ . 1]" 2
98 1 71 PHE QB 1 71 PHE HD1 2.340 . 4.800 2.540 2.444 3.043 . 0 0 "[ . 1]" 2
99 1 37 HIS HA 1 37 HIS HD2 2.730 . 3.800 3.950 3.807 4.246 0.446 5 0 "[ . 1]" 2
100 1 70 GLY H 1 71 PHE H 2.770 . 2.800 2.273 1.986 2.727 . 0 0 "[ . 1]" 2
101 1 64 GLU H 1 65 ALA H 2.770 . 2.800 2.542 2.472 2.610 . 0 0 "[ . 1]" 2
102 1 30 ILE H 1 31 GLY H 2.760 . 2.800 2.797 2.755 2.814 0.014 4 0 "[ . 1]" 2
103 1 7 VAL QG 1 37 HIS HD2 2.330 . 3.800 2.538 2.170 2.943 . 0 0 "[ . 1]" 2
104 1 29 GLN H 1 30 ILE H 2.670 . 2.800 2.788 2.635 2.833 0.033 5 0 "[ . 1]" 2
105 1 66 ILE H 1 67 ASP H 2.720 . 2.800 2.781 2.677 2.814 0.014 6 0 "[ . 1]" 2
106 1 68 ASP H 1 69 MET H 2.750 . 2.800 2.513 2.370 2.790 . 0 0 "[ . 1]" 2
107 1 69 MET H 1 70 GLY H 2.700 . 2.800 2.611 2.352 2.794 . 0 0 "[ . 1]" 2
108 1 67 ASP H 1 68 ASP H 2.780 . 2.800 2.565 2.428 2.691 . 0 0 "[ . 1]" 2
109 1 24 TRP HA 1 24 TRP HE3 2.770 . 4.800 4.329 4.192 4.406 . 0 0 "[ . 1]" 2
110 1 39 ILE HA 1 39 ILE HB 2.770 . 2.800 2.578 2.370 3.006 0.206 2 0 "[ . 1]" 2
111 1 11 THR MG 1 49 THR HA 2.760 . 3.800 2.142 1.735 2.456 0.165 7 0 "[ . 1]" 2
112 1 53 ASP HA 1 55 LYS QG 2.400 . 3.800 3.450 3.219 3.550 . 0 0 "[ . 1]" 2
113 1 51 ILE HA 1 51 ILE MD 2.680 . 3.800 3.183 2.924 3.325 . 0 0 "[ . 1]" 2
114 1 24 TRP QB 1 24 TRP HE3 2.460 . 4.800 2.625 2.573 2.720 . 0 0 "[ . 1]" 2
115 1 38 HIS QB 1 38 HIS HD2 2.650 . 4.800 2.798 2.680 3.163 . 0 0 "[ . 1]" 2
116 1 23 VAL H 1 24 TRP H 2.780 . 2.800 2.535 2.295 2.916 0.116 8 0 "[ . 1]" 2
117 1 24 TRP H 1 25 THR H 2.760 . 2.800 2.737 2.489 2.842 0.042 1 0 "[ . 1]" 2
118 1 38 HIS HA 1 38 HIS HD2 2.660 . 4.800 4.552 4.113 4.804 0.004 2 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 257
_Distance_constraint_stats_list.Viol_count 102
_Distance_constraint_stats_list.Viol_total 66.106
_Distance_constraint_stats_list.Viol_max 0.253
_Distance_constraint_stats_list.Viol_rms 0.0173
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0026
_Distance_constraint_stats_list.Viol_average_violations_only 0.0648
_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 0.020 0.020 1 0 "[ . 1]"
1 4 SER 0.000 0.000 . 0 "[ . 1]"
1 5 MET 0.020 0.020 1 0 "[ . 1]"
1 6 GLY 0.207 0.041 5 0 "[ . 1]"
1 7 VAL 0.350 0.148 7 0 "[ . 1]"
1 8 ASN 0.225 0.148 7 0 "[ . 1]"
1 9 SER 0.000 0.000 . 0 "[ . 1]"
1 10 VAL 0.000 0.000 . 0 "[ . 1]"
1 11 THR 0.124 0.048 4 0 "[ . 1]"
1 12 ILE 0.166 0.080 7 0 "[ . 1]"
1 13 SER 0.000 0.000 . 0 "[ . 1]"
1 14 VAL 0.045 0.045 3 0 "[ . 1]"
1 15 GLU 0.055 0.045 3 0 "[ . 1]"
1 16 GLY 0.000 0.000 . 0 "[ . 1]"
1 17 MET 0.000 0.000 . 0 "[ . 1]"
1 19 CYS 0.082 0.038 8 0 "[ . 1]"
1 20 ASN 0.082 0.038 8 0 "[ . 1]"
1 22 CYS 0.000 0.000 . 0 "[ . 1]"
1 23 VAL 1.201 0.194 8 0 "[ . 1]"
1 24 TRP 0.262 0.159 3 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 0.000 0.000 . 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 0.799 0.253 6 0 "[ . 1]"
1 34 ASN 0.641 0.253 6 0 "[ . 1]"
1 35 GLY 0.000 0.000 . 0 "[ . 1]"
1 36 VAL 0.158 0.072 10 0 "[ . 1]"
1 37 HIS 0.775 0.246 8 0 "[ . 1]"
1 38 HIS 0.536 0.184 5 0 "[ . 1]"
1 39 ILE 0.000 0.000 . 0 "[ . 1]"
1 40 LYS 0.004 0.004 8 0 "[ . 1]"
1 41 VAL 0.313 0.103 6 0 "[ . 1]"
1 42 SER 0.000 0.000 . 0 "[ . 1]"
1 43 LEU 0.000 0.000 . 0 "[ . 1]"
1 44 GLU 0.000 0.000 . 0 "[ . 1]"
1 45 GLU 0.000 0.000 . 0 "[ . 1]"
1 46 LYS 0.000 0.000 . 0 "[ . 1]"
1 47 ASN 0.073 0.033 5 0 "[ . 1]"
1 48 ALA 0.004 0.004 8 0 "[ . 1]"
1 49 THR 0.017 0.017 1 0 "[ . 1]"
1 50 ILE 0.124 0.048 4 0 "[ . 1]"
1 51 ILE 1.881 0.246 8 0 "[ . 1]"
1 52 TYR 0.468 0.190 7 0 "[ . 1]"
1 53 ASP 0.037 0.023 6 0 "[ . 1]"
1 55 LYS 0.210 0.041 5 0 "[ . 1]"
1 56 LEU 0.004 0.004 3 0 "[ . 1]"
1 57 GLN 0.532 0.190 7 0 "[ . 1]"
1 58 THR 0.189 0.072 1 0 "[ . 1]"
1 60 LYS 0.000 0.000 . 0 "[ . 1]"
1 61 THR 0.000 0.000 . 0 "[ . 1]"
1 62 LEU 0.510 0.134 10 0 "[ . 1]"
1 63 GLN 0.063 0.063 6 0 "[ . 1]"
1 64 GLU 0.004 0.004 10 0 "[ . 1]"
1 65 ALA 0.000 0.000 . 0 "[ . 1]"
1 66 ILE 0.004 0.004 10 0 "[ . 1]"
1 67 ASP 0.000 0.000 . 0 "[ . 1]"
1 68 ASP 0.000 0.000 . 0 "[ . 1]"
1 69 MET 0.000 0.000 . 0 "[ . 1]"
1 70 GLY 0.000 0.000 . 0 "[ . 1]"
1 71 PHE 0.064 0.032 6 0 "[ . 1]"
1 72 ASP 0.010 0.009 3 0 "[ . 1]"
1 73 ALA 0.064 0.032 6 0 "[ . 1]"
1 74 VAL 0.180 0.072 7 0 "[ . 1]"
1 75 ILE 0.000 0.000 . 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 47 ASN H 1 47 ASN QB 4.200 . 6.000 2.973 2.699 3.259 . 0 0 "[ . 1]" 3
2 1 37 HIS H 1 37 HIS QB 3.850 . 6.000 2.523 2.296 3.097 . 0 0 "[ . 1]" 3
3 1 48 ALA H 1 48 ALA MB 3.550 . 6.000 2.587 2.468 2.734 . 0 0 "[ . 1]" 3
4 1 41 VAL H 1 41 VAL HB 3.490 . 5.000 3.221 2.428 3.805 . 0 0 "[ . 1]" 3
5 1 43 LEU H 1 43 LEU QB 3.690 . 6.000 2.323 2.119 2.590 . 0 0 "[ . 1]" 3
6 1 43 LEU H 1 43 LEU QD 3.870 . 6.000 2.811 2.032 3.768 . 0 0 "[ . 1]" 3
7 1 45 GLU H 1 45 GLU QG 3.570 . 6.000 3.196 2.511 4.049 . 0 0 "[ . 1]" 3
8 1 41 VAL H 1 41 VAL QG 3.580 . 6.000 2.144 1.797 2.898 0.103 6 0 "[ . 1]" 3
9 1 52 TYR HD2 1 57 GLN H 4.490 . 5.000 4.985 4.783 5.190 0.190 7 0 "[ . 1]" 3
10 1 52 TYR HD2 1 53 ASP H 4.200 . 5.000 4.571 3.964 4.927 . 0 0 "[ . 1]" 3
11 1 52 TYR H 1 53 ASP H 4.180 . 5.000 4.139 3.950 4.314 . 0 0 "[ . 1]" 3
12 1 49 THR H 1 49 THR MG 3.310 . 6.000 3.249 1.883 3.846 0.017 1 0 "[ . 1]" 3
13 1 45 GLU H 1 45 GLU QB 3.480 . 6.000 2.256 1.994 2.638 . 0 0 "[ . 1]" 3
14 1 57 GLN H 1 57 GLN QB 3.670 . 6.000 2.611 2.138 3.346 . 0 0 "[ . 1]" 3
15 1 58 THR H 1 58 THR MG 3.590 . 6.000 3.509 2.278 3.884 . 0 0 "[ . 1]" 3
16 1 63 GLN H 1 63 GLN QG 3.410 . 6.000 3.535 2.842 3.950 . 0 0 "[ . 1]" 3
17 1 57 GLN H 1 57 GLN QG 4.070 . 6.000 3.399 2.078 4.218 . 0 0 "[ . 1]" 3
18 1 38 HIS H 1 38 HIS QB 3.910 . 6.000 2.702 2.414 3.115 . 0 0 "[ . 1]" 3
19 1 58 THR H 1 58 THR HB 4.130 . 5.000 3.644 2.928 3.928 . 0 0 "[ . 1]" 3
20 1 33 VAL H 1 33 VAL QG 3.620 . 6.000 2.414 2.052 2.798 . 0 0 "[ . 1]" 3
21 1 40 LYS H 1 40 LYS QB 3.920 . 6.000 2.722 2.435 3.150 . 0 0 "[ . 1]" 3
22 1 39 ILE H 1 39 ILE HB 3.840 . 5.000 3.391 2.615 3.934 . 0 0 "[ . 1]" 3
23 1 39 ILE H 1 39 ILE MD 3.340 . 6.000 3.647 1.970 4.845 . 0 0 "[ . 1]" 3
24 1 64 GLU H 1 66 ILE H 4.130 . 5.000 4.690 4.440 5.004 0.004 10 0 "[ . 1]" 3
25 1 19 CYS H 1 20 ASN H 3.720 . 5.000 3.684 1.907 4.691 . 0 0 "[ . 1]" 3
26 1 15 GLU H 1 16 GLY H 3.780 . 5.000 2.080 1.900 2.634 . 0 0 "[ . 1]" 3
27 1 13 SER H 1 14 VAL H 4.640 . 5.000 4.550 4.430 4.621 . 0 0 "[ . 1]" 3
28 1 12 ILE H 1 13 SER H 4.300 . 5.000 4.400 4.139 4.466 . 0 0 "[ . 1]" 3
29 1 63 GLN H 1 65 ALA H 4.170 . 5.000 3.849 3.718 4.023 . 0 0 "[ . 1]" 3
30 1 43 LEU H 1 44 GLU H 3.600 . 5.000 2.323 1.935 2.800 . 0 0 "[ . 1]" 3
31 1 10 VAL H 1 11 THR H 4.420 . 5.000 4.353 4.165 4.467 . 0 0 "[ . 1]" 3
32 1 11 THR H 1 12 ILE H 4.420 . 5.000 4.542 4.497 4.571 . 0 0 "[ . 1]" 3
33 1 9 SER H 1 10 VAL H 4.460 . 5.000 4.450 4.344 4.580 . 0 0 "[ . 1]" 3
34 1 20 ASN H 1 22 CYS H 4.360 . 5.000 3.752 2.753 4.363 . 0 0 "[ . 1]" 3
35 1 29 GLN H 1 31 GLY H 4.270 . 5.000 3.935 3.764 4.346 . 0 0 "[ . 1]" 3
36 1 35 GLY H 1 36 VAL H 3.770 . 5.000 3.259 2.597 3.848 . 0 0 "[ . 1]" 3
37 1 37 HIS HD2 1 53 ASP H 4.200 . 5.000 3.677 3.367 4.288 . 0 0 "[ . 1]" 3
38 1 7 VAL H 1 8 ASN H 4.530 . 5.000 4.501 4.280 4.661 . 0 0 "[ . 1]" 3
39 1 4 SER H 1 5 MET H 4.090 . 5.000 2.830 2.494 3.236 . 0 0 "[ . 1]" 3
40 1 5 MET H 1 6 GLY H 4.130 . 5.000 3.513 2.607 4.320 . 0 0 "[ . 1]" 3
41 1 6 GLY H 1 7 VAL H 4.230 . 5.000 2.516 1.904 3.307 . 0 0 "[ . 1]" 3
42 1 62 LEU H 1 64 GLU H 4.090 . 5.000 4.244 4.037 4.376 . 0 0 "[ . 1]" 3
43 1 45 GLU H 1 46 LYS H 3.590 . 5.000 2.220 1.963 2.475 . 0 0 "[ . 1]" 3
44 1 46 LYS H 1 47 ASN H 4.000 . 5.000 3.179 2.935 3.325 . 0 0 "[ . 1]" 3
45 1 47 ASN H 1 48 ALA H 4.420 . 5.000 4.394 4.372 4.424 . 0 0 "[ . 1]" 3
46 1 48 ALA H 1 49 THR H 4.320 . 5.000 4.336 4.193 4.444 . 0 0 "[ . 1]" 3
47 1 44 GLU H 1 45 GLU H 4.240 . 5.000 2.526 2.149 2.832 . 0 0 "[ . 1]" 3
48 1 55 LYS H 1 56 LEU H 3.760 . 5.000 2.767 2.541 2.988 . 0 0 "[ . 1]" 3
49 1 55 LYS H 1 57 GLN H 4.480 . 5.000 4.152 3.488 4.801 . 0 0 "[ . 1]" 3
50 1 57 GLN H 1 58 THR H 4.180 . 5.000 4.276 4.076 4.406 . 0 0 "[ . 1]" 3
51 1 52 TYR H 1 52 TYR QD 3.990 . 6.000 2.464 2.246 2.662 . 0 0 "[ . 1]" 3
52 1 58 THR H 1 60 LYS H 4.810 . 5.000 3.837 2.426 4.865 . 0 0 "[ . 1]" 3
53 1 58 THR H 1 61 THR H 4.210 . 5.000 3.240 2.402 3.749 . 0 0 "[ . 1]" 3
54 1 60 LYS H 1 62 LEU H 4.010 . 5.000 4.470 4.156 4.744 . 0 0 "[ . 1]" 3
55 1 61 THR H 1 63 GLN H 3.990 . 5.000 4.115 3.807 4.379 . 0 0 "[ . 1]" 3
56 1 69 MET H 1 71 PHE H 4.400 . 5.000 4.397 3.239 4.877 . 0 0 "[ . 1]" 3
57 1 65 ALA H 1 67 ASP H 4.130 . 5.000 4.038 3.686 4.514 . 0 0 "[ . 1]" 3
58 1 66 ILE H 1 68 ASP H 3.980 . 5.000 3.975 3.755 4.279 . 0 0 "[ . 1]" 3
59 1 67 ASP H 1 69 MET H 4.130 . 5.000 4.240 3.985 4.509 . 0 0 "[ . 1]" 3
60 1 68 ASP H 1 70 GLY H 4.520 . 5.000 4.363 3.812 4.920 . 0 0 "[ . 1]" 3
61 1 58 THR H 1 62 LEU QD 4.610 . 6.000 3.845 3.437 4.276 . 0 0 "[ . 1]" 3
62 1 30 ILE H 1 30 ILE MD 4.050 . 6.000 3.497 2.054 4.034 . 0 0 "[ . 1]" 3
63 1 30 ILE H 1 30 ILE HB 4.070 . 5.000 2.481 2.096 3.537 . 0 0 "[ . 1]" 3
64 1 19 CYS H 1 19 CYS QB 4.510 . 6.000 2.630 1.963 3.128 . 0 0 "[ . 1]" 3
65 1 20 ASN H 1 20 ASN QB 3.590 . 6.000 2.269 1.964 2.579 . 0 0 "[ . 1]" 3
66 1 32 LYS H 1 32 LYS QB 3.330 . 6.000 2.204 1.993 2.289 . 0 0 "[ . 1]" 3
67 1 15 GLU H 1 15 GLU QG 3.890 . 6.000 4.020 3.471 4.188 . 0 0 "[ . 1]" 3
68 1 29 GLN H 1 29 GLN QB 3.580 . 6.000 2.095 1.927 2.343 . 0 0 "[ . 1]" 3
69 1 26 ILE H 1 26 ILE MD 4.050 . 6.000 3.122 2.399 3.400 . 0 0 "[ . 1]" 3
70 1 27 GLU H 1 27 GLU QB 3.540 . 6.000 2.100 1.923 2.173 . 0 0 "[ . 1]" 3
71 1 33 VAL H 1 36 VAL H 3.890 . 5.000 4.969 4.730 5.072 0.072 10 0 "[ . 1]" 3
72 1 30 ILE HA 1 33 VAL H 4.570 . 5.000 3.461 3.039 3.743 . 0 0 "[ . 1]" 3
73 1 17 MET H 1 17 MET ME 3.790 . 6.000 4.117 3.685 4.578 . 0 0 "[ . 1]" 3
74 1 7 VAL HB 1 52 TYR H 4.280 . 5.000 4.007 3.105 5.054 0.054 4 0 "[ . 1]" 3
75 1 34 ASN QD 1 57 GLN H 4.040 . 6.000 4.233 2.279 5.246 . 0 0 "[ . 1]" 3
76 1 75 ILE MD 1 77 ASN H 4.460 . 6.000 4.199 3.099 4.811 . 0 0 "[ . 1]" 3
77 1 62 LEU H 1 62 LEU QD 4.010 . 6.000 1.948 1.766 2.453 0.134 10 0 "[ . 1]" 3
78 1 62 LEU H 1 62 LEU HG 3.800 . 5.000 3.016 2.018 3.911 . 0 0 "[ . 1]" 3
79 1 44 GLU H 1 46 LYS H 4.140 . 5.000 3.680 3.383 4.102 . 0 0 "[ . 1]" 3
80 1 2 ASP HA 1 5 MET H 3.520 . 5.000 4.642 3.829 5.020 0.020 1 0 "[ . 1]" 3
81 1 17 MET H 1 17 MET QB 3.700 . 6.000 2.562 2.108 3.187 . 0 0 "[ . 1]" 3
82 1 22 CYS H 1 22 CYS QB 3.650 . 6.000 2.309 2.051 2.703 . 0 0 "[ . 1]" 3
83 1 23 VAL H 1 23 VAL HB 3.470 . 5.000 2.712 2.417 3.492 . 0 0 "[ . 1]" 3
84 1 23 VAL H 1 23 VAL QG 3.430 . 6.000 1.808 1.706 1.918 0.194 8 0 "[ . 1]" 3
85 1 9 SER H 1 9 SER QB 3.970 . 6.000 2.576 2.217 2.986 . 0 0 "[ . 1]" 3
86 1 56 LEU H 1 56 LEU QB 3.420 . 6.000 2.333 2.087 2.532 . 0 0 "[ . 1]" 3
87 1 52 TYR H 1 52 TYR HD1 3.590 . 5.000 2.474 2.251 2.678 . 0 0 "[ . 1]" 3
88 1 12 ILE H 1 12 ILE HB 3.420 . 5.000 3.779 3.393 3.973 . 0 0 "[ . 1]" 3
89 1 52 TYR H 1 52 TYR QB 4.140 . 6.000 3.236 3.181 3.269 . 0 0 "[ . 1]" 3
90 1 56 LEU H 1 56 LEU QD 3.980 . 6.000 3.118 1.987 3.958 . 0 0 "[ . 1]" 3
91 1 51 ILE H 1 51 ILE MD 4.450 . 6.000 3.092 1.711 4.422 0.189 8 0 "[ . 1]" 3
92 1 50 ILE H 1 50 ILE HB 3.950 . 5.000 3.646 3.102 3.908 . 0 0 "[ . 1]" 3
93 1 50 ILE H 1 50 ILE MD 3.850 . 6.000 3.654 3.426 3.955 . 0 0 "[ . 1]" 3
94 1 51 ILE H 1 51 ILE HB 3.660 . 5.000 2.942 2.248 3.617 . 0 0 "[ . 1]" 3
95 1 11 THR H 1 11 THR MG 3.370 . 6.000 2.984 2.222 3.532 . 0 0 "[ . 1]" 3
96 1 5 MET H 1 5 MET QB 3.590 . 6.000 2.581 1.968 3.436 . 0 0 "[ . 1]" 3
97 1 7 VAL H 1 7 VAL HB 4.040 . 5.000 3.412 2.738 3.760 . 0 0 "[ . 1]" 3
98 1 4 SER H 1 4 SER QB 3.490 . 6.000 2.981 2.526 3.462 . 0 0 "[ . 1]" 3
99 1 10 VAL H 1 10 VAL QG 3.580 . 6.000 3.035 2.843 3.162 . 0 0 "[ . 1]" 3
100 1 15 GLU H 1 15 GLU QB 3.560 . 6.000 2.643 2.468 2.792 . 0 0 "[ . 1]" 3
101 1 12 ILE H 1 12 ILE MD 4.130 . 6.000 2.991 1.820 3.613 0.080 7 0 "[ . 1]" 3
102 1 11 THR H 1 11 THR HB 3.320 . 5.000 3.526 3.251 3.727 . 0 0 "[ . 1]" 3
103 1 14 VAL H 1 14 VAL QG 3.820 . 6.000 2.490 2.120 2.855 . 0 0 "[ . 1]" 3
104 1 13 SER H 1 13 SER QB 3.550 . 6.000 2.373 2.041 2.814 . 0 0 "[ . 1]" 3
105 1 14 VAL H 1 14 VAL HB 3.700 . 5.000 2.637 2.415 2.892 . 0 0 "[ . 1]" 3
106 1 38 HIS QB 1 39 ILE H 4.320 . 6.000 3.017 2.316 3.670 . 0 0 "[ . 1]" 3
107 1 63 GLN QB 1 63 GLN QE 3.820 . 6.000 2.802 1.837 3.631 0.063 6 0 "[ . 1]" 3
108 1 14 VAL QG 1 15 GLU H 3.890 . 6.000 2.210 1.855 2.839 0.045 3 0 "[ . 1]" 3
109 1 36 VAL MG1 1 38 HIS H 3.550 . 6.000 4.150 3.364 4.851 . 0 0 "[ . 1]" 3
110 1 43 LEU QD 1 44 GLU H 4.270 . 6.000 3.629 2.921 4.204 . 0 0 "[ . 1]" 3
111 1 14 VAL QG 1 48 ALA H 3.800 . 6.000 3.568 2.713 4.132 . 0 0 "[ . 1]" 3
112 1 23 VAL QG 1 24 TRP H 3.910 . 6.000 1.976 1.741 2.361 0.159 3 0 "[ . 1]" 3
113 1 26 ILE H 1 69 MET ME 4.050 . 6.000 4.191 3.211 5.043 . 0 0 "[ . 1]" 3
114 1 30 ILE MD 1 31 GLY H 3.900 . 6.000 4.434 3.609 4.999 . 0 0 "[ . 1]" 3
115 1 33 VAL QG 1 34 ASN H 4.020 . 6.000 2.062 1.647 2.763 0.253 6 0 "[ . 1]" 3
116 1 17 MET ME 1 47 ASN H 4.530 . 6.000 4.269 3.739 4.664 . 0 0 "[ . 1]" 3
117 1 27 GLU H 1 41 VAL QG 3.900 . 6.000 4.329 4.084 4.545 . 0 0 "[ . 1]" 3
118 1 74 VAL H 1 74 VAL QG 3.520 . 6.000 2.411 1.828 2.993 0.072 7 0 "[ . 1]" 3
119 1 74 VAL H 1 74 VAL HB 4.030 . 5.000 2.818 2.335 3.762 . 0 0 "[ . 1]" 3
120 1 73 ALA H 1 73 ALA MB 3.480 . 6.000 2.324 2.225 2.406 . 0 0 "[ . 1]" 3
121 1 60 LYS QB 1 61 THR H 3.610 . 6.000 2.597 2.292 2.868 . 0 0 "[ . 1]" 3
122 1 41 VAL QG 1 42 SER H 3.310 . 6.000 2.619 1.988 3.483 . 0 0 "[ . 1]" 3
123 1 39 ILE MD 1 40 LYS H 3.640 . 6.000 4.156 3.173 5.008 . 0 0 "[ . 1]" 3
124 1 31 GLY H 1 39 ILE MD 3.900 . 6.000 3.971 2.679 4.941 . 0 0 "[ . 1]" 3
125 1 34 ASN H 1 36 VAL MG1 3.470 . 6.000 4.116 2.794 5.045 . 0 0 "[ . 1]" 3
126 1 36 VAL MG1 1 37 HIS H 3.630 . 6.000 3.573 2.864 4.145 . 0 0 "[ . 1]" 3
127 1 40 LYS H 1 49 THR MG 3.640 . 6.000 4.121 2.429 4.903 . 0 0 "[ . 1]" 3
128 1 55 LYS QG 1 56 LEU H 3.540 . 6.000 2.896 1.896 4.112 0.004 3 0 "[ . 1]" 3
129 1 35 GLY H 1 56 LEU QD 4.470 . 6.000 3.966 3.077 4.339 . 0 0 "[ . 1]" 3
130 1 77 ASN QB 1 77 ASN QD 3.890 . 6.000 2.275 2.176 2.458 . 0 0 "[ . 1]" 3
131 1 38 HIS H 1 51 ILE MD 3.550 . 6.000 2.993 1.716 4.319 0.184 5 0 "[ . 1]" 3
132 1 29 GLN HA 1 29 GLN QE 4.360 . 5.000 3.979 3.150 4.486 . 0 0 "[ . 1]" 3
133 1 43 LEU QB 1 44 GLU H 3.510 . 6.000 3.007 1.979 3.790 . 0 0 "[ . 1]" 3
134 1 42 SER QB 1 45 GLU H 3.760 . 6.000 2.989 2.382 4.209 . 0 0 "[ . 1]" 3
135 1 40 LYS QB 1 41 VAL H 3.860 . 6.000 3.293 2.779 3.797 . 0 0 "[ . 1]" 3
136 1 11 THR MG 1 12 ILE H 3.680 . 6.000 3.573 3.140 4.083 . 0 0 "[ . 1]" 3
137 1 37 HIS H 1 51 ILE MD 3.630 . 6.000 2.972 1.654 4.464 0.246 8 0 "[ . 1]" 3
138 1 9 SER HA 1 50 ILE MD 3.350 . 6.000 4.244 4.003 4.483 . 0 0 "[ . 1]" 3
139 1 63 GLN QG 1 64 GLU H 3.430 . 6.000 4.177 3.671 4.392 . 0 0 "[ . 1]" 3
140 1 62 LEU QD 1 63 GLN H 4.140 . 6.000 3.563 2.905 3.853 . 0 0 "[ . 1]" 3
141 1 58 THR MG 1 61 THR H 3.610 . 6.000 4.918 4.772 5.067 . 0 0 "[ . 1]" 3
142 1 77 ASN HA 1 77 ASN QD 4.000 . 5.000 3.647 2.768 4.334 . 0 0 "[ . 1]" 3
143 1 63 GLN QE 1 63 GLN QG 3.930 . 6.000 2.365 2.192 2.707 . 0 0 "[ . 1]" 3
144 1 49 THR MG 1 50 ILE H 3.680 . 6.000 3.240 2.372 4.042 . 0 0 "[ . 1]" 3
145 1 63 GLN H 1 75 ILE MD 4.140 . 6.000 4.005 2.876 4.852 . 0 0 "[ . 1]" 3
146 1 75 ILE MD 1 76 HIS H 3.810 . 6.000 4.238 3.180 4.895 . 0 0 "[ . 1]" 3
147 1 34 ASN QB 1 34 ASN QD 3.740 . 6.000 2.278 2.182 2.513 . 0 0 "[ . 1]" 3
148 1 19 CYS QB 1 20 ASN H 4.150 . 6.000 2.494 1.862 3.467 0.038 8 0 "[ . 1]" 3
149 1 8 ASN HA 1 8 ASN QD 3.490 . 5.000 3.722 2.846 3.915 . 0 0 "[ . 1]" 3
150 1 14 VAL HB 1 47 ASN H 4.530 . 5.000 3.880 2.631 4.997 . 0 0 "[ . 1]" 3
151 1 10 VAL HB 1 11 THR H 4.250 . 5.000 4.473 4.309 4.585 . 0 0 "[ . 1]" 3
152 1 8 ASN QB 1 52 TYR H 4.280 . 7.000 4.104 3.897 4.485 . 0 0 "[ . 1]" 3
153 1 8 ASN QB 1 9 SER H 3.550 . 6.000 2.556 1.961 3.079 . 0 0 "[ . 1]" 3
154 1 28 GLN QB 1 28 GLN QE 3.930 . 6.000 2.438 1.901 3.572 . 0 0 "[ . 1]" 3
155 1 15 GLU QB 1 16 GLY H 3.860 . 6.000 3.131 2.281 3.911 . 0 0 "[ . 1]" 3
156 1 8 ASN QB 1 8 ASN QD 4.050 . 6.000 2.275 2.204 2.313 . 0 0 "[ . 1]" 3
157 1 5 MET QB 1 6 GLY H 4.220 . 6.000 3.907 3.733 4.047 . 0 0 "[ . 1]" 3
158 1 79 ASP H 1 79 ASP QB 3.900 . 6.000 2.579 1.957 2.959 . 0 0 "[ . 1]" 3
159 1 23 VAL HB 1 24 TRP H 3.370 . 5.000 3.966 3.774 4.127 . 0 0 "[ . 1]" 3
160 1 9 SER QB 1 10 VAL H 3.930 . 7.000 3.316 2.803 3.692 . 0 0 "[ . 1]" 3
161 1 20 ASN QB 1 20 ASN QD 3.470 . 6.000 2.347 2.177 2.708 . 0 0 "[ . 1]" 3
162 1 4 SER QB 1 5 MET H 3.880 . 6.000 3.522 2.127 4.006 . 0 0 "[ . 1]" 3
163 1 12 ILE HB 1 13 SER H 4.370 . 5.000 3.013 2.183 4.175 . 0 0 "[ . 1]" 3
164 1 75 ILE H 1 75 ILE MD 3.350 . 6.000 3.685 2.677 4.155 . 0 0 "[ . 1]" 3
165 1 72 ASP H 1 72 ASP QB 3.440 . 6.000 2.118 1.949 2.524 . 0 0 "[ . 1]" 3
166 1 66 ILE H 1 66 ILE MD 3.570 . 6.000 3.219 2.230 3.924 . 0 0 "[ . 1]" 3
167 1 75 ILE H 1 75 ILE HB 3.580 . 5.000 2.752 2.271 3.692 . 0 0 "[ . 1]" 3
168 1 77 ASN H 1 77 ASN QB 3.460 . 6.000 2.742 2.348 3.321 . 0 0 "[ . 1]" 3
169 1 57 GLN HA 1 57 GLN QE 3.360 . 5.000 3.710 2.714 4.284 . 0 0 "[ . 1]" 3
170 1 76 HIS H 1 76 HIS QB 3.760 . 6.000 2.547 2.351 2.735 . 0 0 "[ . 1]" 3
171 1 67 ASP H 1 67 ASP QB 3.320 . 6.000 2.079 1.930 2.174 . 0 0 "[ . 1]" 3
172 1 71 PHE H 1 71 PHE QB 4.150 . 6.000 2.213 1.904 2.533 . 0 0 "[ . 1]" 3
173 1 64 GLU H 1 64 GLU QG 3.430 . 6.000 3.802 3.348 3.965 . 0 0 "[ . 1]" 3
174 1 63 GLN H 1 63 GLN QB 3.320 . 6.000 2.008 1.921 2.156 . 0 0 "[ . 1]" 3
175 1 50 ILE HB 1 51 ILE H 4.040 . 5.000 3.208 2.468 3.939 . 0 0 "[ . 1]" 3
176 1 61 THR HA 1 63 GLN H 4.170 . 5.000 4.424 4.095 4.667 . 0 0 "[ . 1]" 3
177 1 25 THR HA 1 29 GLN H 4.010 . 5.000 4.410 4.082 4.598 . 0 0 "[ . 1]" 3
178 1 27 GLU HA 1 29 GLN H 3.950 . 5.000 4.636 4.368 4.998 . 0 0 "[ . 1]" 3
179 1 30 ILE HA 1 32 LYS H 3.830 . 5.000 4.089 3.700 4.393 . 0 0 "[ . 1]" 3
180 1 2 ASP H 1 2 ASP QB 3.640 . 6.000 2.809 2.337 3.269 . 0 0 "[ . 1]" 3
181 1 61 THR HA 1 64 GLU H 3.960 . 5.000 3.367 3.226 3.482 . 0 0 "[ . 1]" 3
182 1 62 LEU HA 1 65 ALA H 3.720 . 5.000 3.354 3.175 3.494 . 0 0 "[ . 1]" 3
183 1 64 GLU HA 1 67 ASP H 4.260 . 5.000 3.529 3.332 3.658 . 0 0 "[ . 1]" 3
184 1 66 ILE HA 1 69 MET H 3.920 . 5.000 3.492 3.241 3.814 . 0 0 "[ . 1]" 3
185 1 60 LYS HA 1 63 GLN H 4.170 . 5.000 3.479 3.220 3.796 . 0 0 "[ . 1]" 3
186 1 12 ILE H 1 49 THR HA 3.340 . 5.000 3.801 3.467 4.192 . 0 0 "[ . 1]" 3
187 1 13 SER HA 1 48 ALA H 4.430 . 5.000 3.840 3.543 4.099 . 0 0 "[ . 1]" 3
188 1 38 HIS H 1 51 ILE H 3.460 . 5.000 3.386 2.442 4.150 . 0 0 "[ . 1]" 3
189 1 72 ASP H 1 73 ALA H 4.400 . 5.000 3.995 3.645 4.162 . 0 0 "[ . 1]" 3
190 1 75 ILE H 1 76 HIS H 4.330 . 5.000 4.659 4.531 4.700 . 0 0 "[ . 1]" 3
191 1 11 THR HA 1 50 ILE H 3.520 . 5.000 3.177 2.779 3.512 . 0 0 "[ . 1]" 3
192 1 60 LYS HA 1 64 GLU H 3.960 . 5.000 3.918 3.638 4.237 . 0 0 "[ . 1]" 3
193 1 31 GLY QA 1 32 LYS H 3.480 . 6.000 2.843 2.794 2.899 . 0 0 "[ . 1]" 3
194 1 11 THR H 1 50 ILE H 3.470 . 5.000 4.983 4.917 5.048 0.048 4 0 "[ . 1]" 3
195 1 9 SER HA 1 52 TYR H 4.160 . 5.000 3.481 3.204 3.650 . 0 0 "[ . 1]" 3
196 1 11 THR HA 1 48 ALA H 3.520 . 5.000 4.545 4.138 4.757 . 0 0 "[ . 1]" 3
197 1 24 TRP HA 1 26 ILE H 3.570 . 5.000 4.565 4.311 4.890 . 0 0 "[ . 1]" 3
198 1 25 THR H 1 27 GLU H 4.340 . 5.000 4.056 3.723 4.315 . 0 0 "[ . 1]" 3
199 1 26 ILE H 1 28 GLN H 3.980 . 5.000 3.935 3.703 4.207 . 0 0 "[ . 1]" 3
200 1 27 GLU H 1 29 GLN H 4.190 . 5.000 4.495 4.243 4.849 . 0 0 "[ . 1]" 3
201 1 71 PHE QD 1 72 ASP H 4.510 . 6.000 3.733 3.166 4.449 . 0 0 "[ . 1]" 3
202 1 24 TRP H 1 26 ILE H 4.210 . 5.000 4.060 3.812 4.285 . 0 0 "[ . 1]" 3
203 1 37 HIS H 1 53 ASP H 4.180 . 5.000 4.744 4.270 5.023 0.023 6 0 "[ . 1]" 3
204 1 37 HIS H 1 38 HIS H 3.720 . 5.000 2.740 2.063 3.396 . 0 0 "[ . 1]" 3
205 1 42 SER H 1 43 LEU H 3.820 . 5.000 4.270 3.508 4.555 . 0 0 "[ . 1]" 3
206 1 28 GLN H 1 30 ILE H 4.360 . 5.000 4.408 4.136 4.762 . 0 0 "[ . 1]" 3
207 1 22 CYS H 1 24 TRP H 4.360 . 5.000 4.036 3.744 4.271 . 0 0 "[ . 1]" 3
208 1 64 GLU HA 1 65 ALA H 3.720 . 5.000 3.516 3.461 3.550 . 0 0 "[ . 1]" 3
209 1 35 GLY QA 1 36 VAL H 3.570 . 6.000 2.632 2.289 2.850 . 0 0 "[ . 1]" 3
210 1 37 HIS H 1 52 TYR HA 3.730 . 5.000 3.775 3.421 4.170 . 0 0 "[ . 1]" 3
211 1 44 GLU HA 1 45 GLU H 3.760 . 5.000 3.524 3.411 3.588 . 0 0 "[ . 1]" 3
212 1 62 LEU HA 1 63 GLN H 4.170 . 5.000 3.565 3.529 3.588 . 0 0 "[ . 1]" 3
213 1 63 GLN HA 1 64 GLU H 4.100 . 5.000 3.568 3.546 3.583 . 0 0 "[ . 1]" 3
214 1 65 ALA HA 1 66 ILE H 4.170 . 5.000 3.589 3.585 3.593 . 0 0 "[ . 1]" 3
215 1 67 ASP HA 1 68 ASP H 4.090 . 5.000 3.488 3.419 3.564 . 0 0 "[ . 1]" 3
216 1 70 GLY QA 1 71 PHE H 3.990 . 6.000 2.831 2.414 2.942 . 0 0 "[ . 1]" 3
217 1 71 PHE HA 1 73 ALA H 3.930 . 5.000 4.888 4.411 5.032 0.032 6 0 "[ . 1]" 3
218 1 23 VAL HA 1 25 THR H 3.610 . 5.000 4.356 3.966 4.865 . 0 0 "[ . 1]" 3
219 1 8 ASN H 1 52 TYR H 3.380 . 5.000 2.958 2.535 3.345 . 0 0 "[ . 1]" 3
220 1 7 VAL QG 1 8 ASN H 4.120 . 6.000 2.845 1.752 3.587 0.148 7 0 "[ . 1]" 3
221 1 73 ALA MB 1 74 VAL H 3.950 . 6.000 2.777 2.285 3.142 . 0 0 "[ . 1]" 3
222 1 63 GLN QE 1 75 ILE MD 3.410 . 7.000 3.802 2.310 4.838 . 0 0 "[ . 1]" 3
223 1 71 PHE QB 1 72 ASP H 3.610 . 6.000 3.402 3.095 3.938 . 0 0 "[ . 1]" 3
224 1 69 MET QB 1 70 GLY H 4.070 . 6.000 2.313 1.995 3.550 . 0 0 "[ . 1]" 3
225 1 10 VAL QG 1 11 THR H 4.000 . 6.000 2.670 2.284 2.943 . 0 0 "[ . 1]" 3
226 1 10 VAL QG 1 77 ASN H 4.460 . 6.000 4.028 3.710 4.360 . 0 0 "[ . 1]" 3
227 1 29 GLN QB 1 29 GLN QE 3.690 . 6.000 3.078 2.222 3.690 . 0 0 "[ . 1]" 3
228 1 24 TRP QB 1 25 THR H 3.610 . 6.000 2.688 2.502 2.856 . 0 0 "[ . 1]" 3
229 1 44 GLU QB 1 45 GLU H 3.590 . 6.000 2.861 2.380 3.672 . 0 0 "[ . 1]" 3
230 1 46 LYS QB 1 47 ASN H 3.790 . 6.000 3.940 3.927 3.959 . 0 0 "[ . 1]" 3
231 1 47 ASN QB 1 48 ALA H 3.310 . 6.000 2.636 2.101 3.411 . 0 0 "[ . 1]" 3
232 1 26 ILE HB 1 27 GLU H 3.420 . 5.000 2.363 2.147 2.596 . 0 0 "[ . 1]" 3
233 1 28 GLN QB 1 29 GLN H 3.330 . 6.000 2.352 2.097 2.518 . 0 0 "[ . 1]" 3
234 1 30 ILE HB 1 31 GLY H 4.130 . 5.000 3.319 2.366 3.885 . 0 0 "[ . 1]" 3
235 1 33 VAL HB 1 34 ASN H 4.270 . 5.000 3.071 2.205 3.966 . 0 0 "[ . 1]" 3
236 1 27 GLU QB 1 28 GLN H 3.950 . 6.000 2.617 2.248 2.921 . 0 0 "[ . 1]" 3
237 1 53 ASP QB 1 55 LYS H 4.170 . 6.000 3.458 2.884 4.284 . 0 0 "[ . 1]" 3
238 1 24 TRP HA 1 25 THR H 3.450 . 5.000 3.581 3.519 3.629 . 0 0 "[ . 1]" 3
239 1 25 THR HA 1 26 ILE H 3.850 . 5.000 3.562 3.535 3.590 . 0 0 "[ . 1]" 3
240 1 28 GLN HA 1 29 GLN H 3.950 . 5.000 3.583 3.565 3.596 . 0 0 "[ . 1]" 3
241 1 43 LEU HA 1 47 ASN H 4.630 . 5.000 4.333 3.564 4.827 . 0 0 "[ . 1]" 3
242 1 19 CYS HA 1 20 ASN H 4.120 . 5.000 2.987 2.332 3.589 . 0 0 "[ . 1]" 3
243 1 13 SER H 1 74 VAL H 3.520 . 5.000 2.682 2.080 3.129 . 0 0 "[ . 1]" 3
244 1 15 GLU H 1 72 ASP H 3.380 . 5.000 4.826 4.519 5.009 0.009 3 0 "[ . 1]" 3
245 1 12 ILE H 1 47 ASN HA 3.340 . 5.000 4.741 4.307 5.008 0.008 4 0 "[ . 1]" 3
246 1 6 GLY HA3 1 55 LYS H 4.110 . 5.000 4.989 4.844 5.041 0.041 5 0 "[ . 1]" 3
247 1 13 SER H 1 75 ILE HA 3.940 . 5.000 3.831 3.398 4.186 . 0 0 "[ . 1]" 3
248 1 64 GLU QB 1 65 ALA H 3.610 . 6.000 2.724 2.474 2.985 . 0 0 "[ . 1]" 3
249 1 65 ALA MB 1 66 ILE H 3.590 . 6.000 2.236 2.147 2.312 . 0 0 "[ . 1]" 3
250 1 68 ASP QB 1 69 MET H 3.680 . 6.000 2.626 2.429 2.879 . 0 0 "[ . 1]" 3
251 1 57 GLN QB 1 58 THR H 3.360 . 6.000 2.228 1.828 3.178 0.072 1 0 "[ . 1]" 3
252 1 62 LEU QB 1 63 GLN H 3.710 . 6.000 2.544 2.293 3.339 . 0 0 "[ . 1]" 3
253 1 14 VAL H 1 47 ASN HA 4.090 . 5.000 2.376 1.938 3.219 . 0 0 "[ . 1]" 3
254 1 40 LYS H 1 48 ALA HA 3.470 . 5.000 4.737 4.418 5.004 0.004 8 0 "[ . 1]" 3
255 1 41 VAL HA 1 47 ASN H 4.780 . 5.000 4.924 4.738 5.033 0.033 5 0 "[ . 1]" 3
256 1 43 LEU HA 1 45 GLU H 4.170 . 5.000 4.234 3.526 4.898 . 0 0 "[ . 1]" 3
257 1 10 VAL H 1 52 TYR HE1 3.350 . 5.000 2.713 2.366 3.239 . 0 0 "[ . 1]" 3
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