NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
498430 |
2kzq   |
17011 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kzq
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 216
_Distance_constraint_stats_list.Viol_count 846
_Distance_constraint_stats_list.Viol_total 5126.875
_Distance_constraint_stats_list.Viol_max 0.484
_Distance_constraint_stats_list.Viol_rms 0.0715
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0183
_Distance_constraint_stats_list.Viol_average_violations_only 0.1683
_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 1 SER 0.000 0.000 . 0 "[ . 1 . 2 . 3 . ]"
1 2 ASP 5.295 0.299 18 0 "[ . 1 . 2 . 3 . ]"
1 3 LEU 15.707 0.461 1 0 "[ . 1 . 2 . 3 . ]"
1 4 PRO 19.468 0.471 5 0 "[ . 1 . 2 . 3 . ]"
1 5 ALA 9.792 0.471 5 0 "[ . 1 . 2 . 3 . ]"
1 6 LEU 0.777 0.346 6 0 "[ . 1 . 2 . 3 . ]"
1 7 SER 6.128 0.474 29 0 "[ . 1 . 2 . 3 . ]"
1 8 THR 10.083 0.474 29 0 "[ . 1 . 2 . 3 . ]"
1 9 GLY 2.420 0.408 35 0 "[ . 1 . 2 . 3 . ]"
1 10 LEU 1.059 0.145 20 0 "[ . 1 . 2 . 3 . ]"
1 11 LEU 1.603 0.142 36 0 "[ . 1 . 2 . 3 . ]"
1 12 HIS 0.050 0.025 35 0 "[ . 1 . 2 . 3 . ]"
1 13 LEU 1.287 0.145 20 0 "[ . 1 . 2 . 3 . ]"
1 14 HIS 1.523 0.170 14 0 "[ . 1 . 2 . 3 . ]"
1 15 GLN 0.024 0.024 2 0 "[ . 1 . 2 . 3 . ]"
1 16 ASN 2.350 0.290 35 0 "[ . 1 . 2 . 3 . ]"
1 17 ILE 4.719 0.300 7 0 "[ . 1 . 2 . 3 . ]"
1 18 VAL 20.403 0.484 30 0 "[ . 1 . 2 . 3 . ]"
1 19 ASP 19.189 0.484 30 0 "[ . 1 . 2 . 3 . ]"
1 20 VAL 21.107 0.478 1 0 "[ . 1 . 2 . 3 . ]"
1 21 GLN 21.439 0.478 1 0 "[ . 1 . 2 . 3 . ]"
1 22 TYR 1.028 0.257 32 0 "[ . 1 . 2 . 3 . ]"
1 23 MET 3.299 0.426 31 0 "[ . 1 . 2 . 3 . ]"
1 24 TYR 7.314 0.445 2 0 "[ . 1 . 2 . 3 . ]"
1 25 GLY 4.833 0.445 2 0 "[ . 1 . 2 . 3 . ]"
1 26 LEU 6.334 0.456 34 0 "[ . 1 . 2 . 3 . ]"
1 27 SER 5.656 0.456 34 0 "[ . 1 . 2 . 3 . ]"
1 28 PRO 12.832 0.426 29 0 "[ . 1 . 2 . 3 . ]"
1 29 ALA 12.325 0.426 29 0 "[ . 1 . 2 . 3 . ]"
1 30 ILE 16.133 0.471 18 0 "[ . 1 . 2 . 3 . ]"
1 31 THR 17.838 0.471 18 0 "[ . 1 . 2 . 3 . ]"
1 32 LYS 8.714 0.435 20 0 "[ . 1 . 2 . 3 . ]"
1 33 TYR 7.519 0.435 20 0 "[ . 1 . 2 . 3 . ]"
1 34 VAL 2.785 0.206 11 0 "[ . 1 . 2 . 3 . ]"
1 35 VAL 7.980 0.315 35 0 "[ . 1 . 2 . 3 . ]"
1 36 ARG 5.815 0.315 35 0 "[ . 1 . 2 . 3 . ]"
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 1 SER HA 1 2 ASP H 2.800 . 3.100 2.319 2.203 2.711 . 0 0 "[ . 1 . 2 . 3 . ]" 1
2 1 1 SER QB 1 2 ASP H 3.900 . 5.300 3.388 2.089 4.058 . 0 0 "[ . 1 . 2 . 3 . ]" 1
3 1 2 ASP H 1 3 LEU H 3.900 . 4.300 3.811 2.143 4.599 0.299 18 0 "[ . 1 . 2 . 3 . ]" 1
4 1 2 ASP HA 1 3 LEU H 2.800 . 3.100 2.594 2.198 3.339 0.239 2 0 "[ . 1 . 2 . 3 . ]" 1
5 1 2 ASP HB2 1 3 LEU H 3.900 . 4.300 3.865 2.157 4.570 0.270 28 0 "[ . 1 . 2 . 3 . ]" 1
6 1 2 ASP HB3 1 3 LEU H 3.900 . 4.300 3.705 2.079 4.498 0.198 3 0 "[ . 1 . 2 . 3 . ]" 1
7 1 3 LEU H 1 4 PRO HD2 3.900 . 4.300 2.948 1.756 4.442 0.142 15 0 "[ . 1 . 2 . 3 . ]" 1
8 1 3 LEU H 1 4 PRO HD3 2.800 . 3.100 2.500 2.171 3.224 0.124 15 0 "[ . 1 . 2 . 3 . ]" 1
9 1 3 LEU HA 1 4 PRO HD2 3.900 . 4.300 3.219 2.272 4.248 . 0 0 "[ . 1 . 2 . 3 . ]" 1
10 1 3 LEU HA 1 4 PRO HD3 3.900 . 4.300 3.240 2.241 4.119 . 0 0 "[ . 1 . 2 . 3 . ]" 1
11 1 3 LEU HB2 1 4 PRO HD2 5.000 . 5.500 4.161 2.785 5.215 . 0 0 "[ . 1 . 2 . 3 . ]" 1
12 1 3 LEU HB2 1 4 PRO HD3 3.900 . 4.300 3.485 1.765 4.589 0.289 30 0 "[ . 1 . 2 . 3 . ]" 1
13 1 3 LEU HB3 1 4 PRO HD2 5.000 . 5.500 4.318 2.766 5.230 . 0 0 "[ . 1 . 2 . 3 . ]" 1
14 1 3 LEU HB3 1 4 PRO HD3 3.900 . 4.300 3.476 1.715 4.761 0.461 1 0 "[ . 1 . 2 . 3 . ]" 1
15 1 4 PRO HA 1 5 ALA H 2.800 . 3.100 2.879 2.500 3.565 0.465 31 0 "[ . 1 . 2 . 3 . ]" 1
16 1 4 PRO HB2 1 5 ALA H 3.900 . 4.300 3.468 1.775 4.379 0.079 2 0 "[ . 1 . 2 . 3 . ]" 1
17 1 4 PRO HB3 1 5 ALA H 5.000 . 5.500 4.173 3.211 4.715 . 0 0 "[ . 1 . 2 . 3 . ]" 1
18 1 4 PRO HD2 1 5 ALA H 3.900 . 4.300 4.015 2.224 4.771 0.471 5 0 "[ . 1 . 2 . 3 . ]" 1
19 1 4 PRO HD3 1 5 ALA H 5.000 . 5.500 4.797 3.629 5.507 0.007 14 0 "[ . 1 . 2 . 3 . ]" 1
20 1 4 PRO HG2 1 5 ALA H 5.000 . 5.500 4.155 2.342 5.130 . 0 0 "[ . 1 . 2 . 3 . ]" 1
21 1 4 PRO HG3 1 5 ALA H 5.000 . 5.500 5.017 3.756 5.685 0.185 19 0 "[ . 1 . 2 . 3 . ]" 1
22 1 5 ALA H 1 6 LEU H 2.800 . 3.100 2.593 2.038 3.446 0.346 6 0 "[ . 1 . 2 . 3 . ]" 1
23 1 5 ALA MB 1 6 LEU H 2.800 . 4.100 2.929 2.070 3.729 . 0 0 "[ . 1 . 2 . 3 . ]" 1
24 1 6 LEU H 1 7 SER H 2.800 . 3.100 2.594 1.933 3.141 0.041 16 0 "[ . 1 . 2 . 3 . ]" 1
25 1 6 LEU QB 1 7 SER H 2.800 . 4.100 3.277 1.933 3.871 . 0 0 "[ . 1 . 2 . 3 . ]" 1
26 1 7 SER H 1 8 THR H 2.800 . 3.100 2.733 2.125 3.317 0.217 26 0 "[ . 1 . 2 . 3 . ]" 1
27 1 7 SER HA 1 8 THR H 2.800 . 3.100 3.063 2.430 3.574 0.474 29 0 "[ . 1 . 2 . 3 . ]" 1
28 1 8 THR H 1 9 GLY H 2.800 . 3.100 2.774 2.118 3.246 0.146 10 0 "[ . 1 . 2 . 3 . ]" 1
29 1 8 THR HA 1 9 GLY H 2.800 . 3.100 2.957 2.424 3.508 0.408 35 0 "[ . 1 . 2 . 3 . ]" 1
30 1 8 THR HA 1 11 LEU H 3.900 . 4.300 3.880 2.969 4.423 0.123 13 0 "[ . 1 . 2 . 3 . ]" 1
31 1 8 THR HA 1 11 LEU HB2 3.900 . 4.300 3.503 1.951 4.386 0.086 12 0 "[ . 1 . 2 . 3 . ]" 1
32 1 8 THR HA 1 11 LEU HB3 2.800 . 3.100 2.969 2.189 3.242 0.142 36 0 "[ . 1 . 2 . 3 . ]" 1
33 1 8 THR HA 1 12 HIS H 5.000 . 5.500 3.552 2.415 4.405 . 0 0 "[ . 1 . 2 . 3 . ]" 1
34 1 8 THR HB 1 9 GLY H 5.000 . 5.500 4.170 1.894 4.677 . 0 0 "[ . 1 . 2 . 3 . ]" 1
35 1 8 THR MG 1 9 GLY H 5.000 . 6.500 4.036 2.018 4.449 . 0 0 "[ . 1 . 2 . 3 . ]" 1
36 1 8 THR MG 1 12 HIS HD2 5.000 . 6.500 3.622 1.952 5.432 . 0 0 "[ . 1 . 2 . 3 . ]" 1
37 1 8 THR MG 1 12 HIS HE1 5.000 . 6.500 4.162 2.097 5.534 . 0 0 "[ . 1 . 2 . 3 . ]" 1
38 1 9 GLY QA 1 10 LEU H 2.800 . 4.100 2.432 2.184 2.671 . 0 0 "[ . 1 . 2 . 3 . ]" 1
39 1 9 GLY QA 1 12 HIS H 3.900 . 5.300 3.899 3.577 4.434 . 0 0 "[ . 1 . 2 . 3 . ]" 1
40 1 9 GLY QA 1 12 HIS QB 2.800 . 5.100 3.327 2.699 4.005 . 0 0 "[ . 1 . 2 . 3 . ]" 1
41 1 10 LEU H 1 11 LEU H 2.800 . 3.100 2.653 2.281 2.813 . 0 0 "[ . 1 . 2 . 3 . ]" 1
42 1 10 LEU HA 1 11 LEU H 3.900 . 4.300 3.565 3.514 3.592 . 0 0 "[ . 1 . 2 . 3 . ]" 1
43 1 10 LEU HA 1 12 HIS H 5.000 . 5.500 4.550 4.204 4.810 . 0 0 "[ . 1 . 2 . 3 . ]" 1
44 1 10 LEU HA 1 13 LEU H 3.900 . 4.300 3.434 3.228 3.606 . 0 0 "[ . 1 . 2 . 3 . ]" 1
45 1 10 LEU HA 1 13 LEU HB2 2.800 . 3.100 2.863 2.213 3.190 0.090 8 0 "[ . 1 . 2 . 3 . ]" 1
46 1 10 LEU HA 1 13 LEU HB3 2.800 . 3.100 2.811 2.077 3.245 0.145 20 0 "[ . 1 . 2 . 3 . ]" 1
47 1 10 LEU HB3 1 11 LEU H 3.900 . 4.300 2.983 2.509 4.034 . 0 0 "[ . 1 . 2 . 3 . ]" 1
48 1 11 LEU HA 1 12 HIS H 3.900 . 4.300 3.586 3.569 3.600 . 0 0 "[ . 1 . 2 . 3 . ]" 1
49 1 11 LEU HA 1 14 HIS QB 2.800 . 4.100 2.893 2.429 3.515 . 0 0 "[ . 1 . 2 . 3 . ]" 1
50 1 11 LEU HA 1 15 GLN H 5.000 . 5.500 4.422 3.918 5.105 . 0 0 "[ . 1 . 2 . 3 . ]" 1
51 1 11 LEU HB2 1 12 HIS H 3.900 . 4.300 3.466 2.616 3.775 . 0 0 "[ . 1 . 2 . 3 . ]" 1
52 1 11 LEU HB3 1 12 HIS H 2.800 . 3.100 2.463 2.260 3.125 0.025 35 0 "[ . 1 . 2 . 3 . ]" 1
53 1 11 LEU HG 1 12 HIS H 5.000 . 5.500 4.456 3.843 5.045 . 0 0 "[ . 1 . 2 . 3 . ]" 1
54 1 12 HIS H 1 13 LEU H 2.800 . 3.100 2.651 2.398 2.791 . 0 0 "[ . 1 . 2 . 3 . ]" 1
55 1 12 HIS HA 1 13 LEU H 5.000 . 5.500 3.573 3.541 3.591 . 0 0 "[ . 1 . 2 . 3 . ]" 1
56 1 12 HIS HA 1 15 GLN H 3.900 . 4.300 3.606 3.305 4.007 . 0 0 "[ . 1 . 2 . 3 . ]" 1
57 1 12 HIS HA 1 15 GLN HB2 3.900 . 4.300 3.158 2.326 3.926 . 0 0 "[ . 1 . 2 . 3 . ]" 1
58 1 12 HIS HA 1 15 GLN HB3 3.900 . 4.300 3.585 2.812 4.324 0.024 2 0 "[ . 1 . 2 . 3 . ]" 1
59 1 12 HIS HA 1 16 ASN H 5.000 . 5.500 4.160 3.260 4.789 . 0 0 "[ . 1 . 2 . 3 . ]" 1
60 1 12 HIS QB 1 13 LEU H 2.800 . 4.100 2.568 2.366 2.799 . 0 0 "[ . 1 . 2 . 3 . ]" 1
61 1 13 LEU H 1 14 HIS H 2.800 . 3.100 2.757 2.615 2.871 . 0 0 "[ . 1 . 2 . 3 . ]" 1
62 1 13 LEU HA 1 14 HIS H 3.900 . 4.300 3.574 3.550 3.592 . 0 0 "[ . 1 . 2 . 3 . ]" 1
63 1 13 LEU HA 1 15 GLN H 5.000 . 5.500 4.781 4.514 5.039 . 0 0 "[ . 1 . 2 . 3 . ]" 1
64 1 13 LEU HA 1 16 ASN H 3.900 . 4.300 3.562 3.360 4.122 . 0 0 "[ . 1 . 2 . 3 . ]" 1
65 1 13 LEU HA 1 16 ASN HB2 3.900 . 4.300 3.137 2.481 3.974 . 0 0 "[ . 1 . 2 . 3 . ]" 1
66 1 13 LEU HA 1 16 ASN HB3 2.800 . 3.100 2.794 2.278 3.226 0.126 6 0 "[ . 1 . 2 . 3 . ]" 1
67 1 13 LEU HA 1 17 ILE H 5.000 . 5.500 4.317 3.710 4.807 . 0 0 "[ . 1 . 2 . 3 . ]" 1
68 1 13 LEU HB2 1 14 HIS H 3.900 . 4.300 3.554 2.911 3.892 . 0 0 "[ . 1 . 2 . 3 . ]" 1
69 1 13 LEU HB3 1 14 HIS H 2.800 . 3.100 2.590 2.432 3.022 . 0 0 "[ . 1 . 2 . 3 . ]" 1
70 1 13 LEU HG 1 14 HIS H 5.000 . 5.500 4.443 3.501 5.192 . 0 0 "[ . 1 . 2 . 3 . ]" 1
71 1 14 HIS H 1 15 GLN H 2.800 . 3.100 2.820 2.601 2.968 . 0 0 "[ . 1 . 2 . 3 . ]" 1
72 1 14 HIS H 1 16 ASN H 5.000 . 5.500 4.058 3.829 4.306 . 0 0 "[ . 1 . 2 . 3 . ]" 1
73 1 14 HIS HA 1 15 GLN H 3.900 . 4.300 3.594 3.584 3.604 . 0 0 "[ . 1 . 2 . 3 . ]" 1
74 1 14 HIS HA 1 16 ASN H 5.000 . 5.500 4.398 4.176 4.714 . 0 0 "[ . 1 . 2 . 3 . ]" 1
75 1 14 HIS HA 1 17 ILE H 3.900 . 4.300 3.619 3.395 3.770 . 0 0 "[ . 1 . 2 . 3 . ]" 1
76 1 14 HIS HA 1 17 ILE HB 2.800 . 3.100 3.064 2.675 3.270 0.170 14 0 "[ . 1 . 2 . 3 . ]" 1
77 1 14 HIS HA 1 18 VAL H 5.000 . 5.500 4.054 3.632 4.467 . 0 0 "[ . 1 . 2 . 3 . ]" 1
78 1 14 HIS QB 1 15 GLN H 2.800 . 4.100 2.391 2.235 2.589 . 0 0 "[ . 1 . 2 . 3 . ]" 1
79 1 14 HIS HD2 1 18 VAL MG1 3.900 . 5.300 4.415 4.229 4.685 . 0 0 "[ . 1 . 2 . 3 . ]" 1
80 1 14 HIS HD2 1 18 VAL MG2 5.000 . 6.500 2.633 2.039 3.782 . 0 0 "[ . 1 . 2 . 3 . ]" 1
81 1 14 HIS HE1 1 18 VAL MG1 3.900 . 5.300 4.210 3.203 4.456 . 0 0 "[ . 1 . 2 . 3 . ]" 1
82 1 14 HIS HE1 1 18 VAL MG2 5.000 . 6.500 3.319 2.515 4.083 . 0 0 "[ . 1 . 2 . 3 . ]" 1
83 1 15 GLN H 1 16 ASN H 2.800 . 3.100 2.748 2.608 2.877 . 0 0 "[ . 1 . 2 . 3 . ]" 1
84 1 15 GLN H 1 17 ILE H 5.000 . 5.500 4.361 4.042 4.537 . 0 0 "[ . 1 . 2 . 3 . ]" 1
85 1 15 GLN HA 1 16 ASN H 3.900 . 4.300 3.560 3.521 3.594 . 0 0 "[ . 1 . 2 . 3 . ]" 1
86 1 15 GLN HA 1 17 ILE H 5.000 . 5.500 4.441 3.705 4.919 . 0 0 "[ . 1 . 2 . 3 . ]" 1
87 1 15 GLN HA 1 18 VAL H 3.900 . 4.300 3.467 3.081 3.846 . 0 0 "[ . 1 . 2 . 3 . ]" 1
88 1 15 GLN HA 1 18 VAL HB 2.800 . 3.100 2.468 1.949 2.921 . 0 0 "[ . 1 . 2 . 3 . ]" 1
89 1 15 GLN HB2 1 16 ASN H 3.900 . 4.300 3.351 2.663 3.886 . 0 0 "[ . 1 . 2 . 3 . ]" 1
90 1 15 GLN HB3 1 16 ASN H 3.900 . 4.300 2.886 2.425 3.660 . 0 0 "[ . 1 . 2 . 3 . ]" 1
91 1 15 GLN HE22 1 18 VAL MG1 5.000 . 6.500 3.929 2.905 5.179 . 0 0 "[ . 1 . 2 . 3 . ]" 1
92 1 15 GLN HE22 1 18 VAL MG2 5.000 . 6.500 4.888 3.747 5.494 . 0 0 "[ . 1 . 2 . 3 . ]" 1
93 1 16 ASN H 1 18 VAL H 5.000 . 5.500 4.093 3.820 4.438 . 0 0 "[ . 1 . 2 . 3 . ]" 1
94 1 16 ASN HA 1 17 ILE H 3.900 . 4.300 3.573 3.454 3.604 . 0 0 "[ . 1 . 2 . 3 . ]" 1
95 1 16 ASN HA 1 18 VAL H 5.000 . 5.500 4.629 4.122 5.110 . 0 0 "[ . 1 . 2 . 3 . ]" 1
96 1 16 ASN HA 1 19 ASP H 3.900 . 4.300 3.906 3.350 4.456 0.156 17 0 "[ . 1 . 2 . 3 . ]" 1
97 1 16 ASN HA 1 19 ASP HB2 3.900 . 4.300 3.733 2.368 4.590 0.290 35 0 "[ . 1 . 2 . 3 . ]" 1
98 1 16 ASN HA 1 19 ASP HB3 3.900 . 4.300 3.883 2.738 4.524 0.224 8 0 "[ . 1 . 2 . 3 . ]" 1
99 1 16 ASN HB2 1 17 ILE H 3.900 . 4.300 3.745 3.209 4.135 . 0 0 "[ . 1 . 2 . 3 . ]" 1
100 1 16 ASN HB3 1 17 ILE H 3.900 . 4.300 2.559 2.288 3.192 . 0 0 "[ . 1 . 2 . 3 . ]" 1
101 1 16 ASN HD21 1 20 VAL MG1 5.000 . 6.500 4.946 3.586 5.494 . 0 0 "[ . 1 . 2 . 3 . ]" 1
102 1 17 ILE H 1 18 VAL H 2.800 . 3.100 2.488 2.116 2.823 . 0 0 "[ . 1 . 2 . 3 . ]" 1
103 1 17 ILE HA 1 18 VAL H 3.900 . 4.300 3.552 3.465 3.593 . 0 0 "[ . 1 . 2 . 3 . ]" 1
104 1 17 ILE HA 1 19 ASP H 5.000 . 5.500 4.298 3.720 5.120 . 0 0 "[ . 1 . 2 . 3 . ]" 1
105 1 17 ILE HA 1 20 VAL HB 2.800 . 3.100 3.147 2.856 3.400 0.300 7 0 "[ . 1 . 2 . 3 . ]" 1
106 1 17 ILE HB 1 18 VAL H 2.800 . 3.100 2.712 2.429 3.138 0.038 15 0 "[ . 1 . 2 . 3 . ]" 1
107 1 18 VAL H 1 19 ASP H 2.800 . 3.100 2.572 2.278 2.764 . 0 0 "[ . 1 . 2 . 3 . ]" 1
108 1 18 VAL H 1 20 VAL H 5.000 . 5.500 4.131 3.453 4.773 . 0 0 "[ . 1 . 2 . 3 . ]" 1
109 1 18 VAL HA 1 19 ASP H 2.800 . 3.100 3.507 3.361 3.584 0.484 30 0 "[ . 1 . 2 . 3 . ]" 1
110 1 18 VAL HA 1 21 GLN HB2 3.900 . 4.300 3.874 2.111 4.693 0.393 8 0 "[ . 1 . 2 . 3 . ]" 1
111 1 18 VAL HA 1 22 TYR H 5.000 . 5.500 4.521 3.533 5.757 0.257 32 0 "[ . 1 . 2 . 3 . ]" 1
112 1 18 VAL HB 1 19 ASP H 2.800 . 3.100 2.894 2.282 3.410 0.310 6 0 "[ . 1 . 2 . 3 . ]" 1
113 1 18 VAL MG1 1 22 TYR QD 5.000 . 8.500 3.842 1.989 4.559 . 0 0 "[ . 1 . 2 . 3 . ]" 1
114 1 18 VAL MG2 1 22 TYR QD 5.000 . 8.500 5.543 4.075 6.319 . 0 0 "[ . 1 . 2 . 3 . ]" 1
115 1 19 ASP HA 1 22 TYR H 5.000 . 5.500 3.942 2.983 4.412 . 0 0 "[ . 1 . 2 . 3 . ]" 1
116 1 19 ASP HA 1 22 TYR QB 2.800 . 4.100 3.514 2.786 3.771 . 0 0 "[ . 1 . 2 . 3 . ]" 1
117 1 19 ASP HA 1 23 MET H 5.000 . 5.500 4.360 2.707 5.316 . 0 0 "[ . 1 . 2 . 3 . ]" 1
118 1 19 ASP HB2 1 20 VAL H 3.900 . 4.300 3.979 3.143 4.474 0.174 30 0 "[ . 1 . 2 . 3 . ]" 1
119 1 19 ASP HB3 1 20 VAL H 3.900 . 4.300 3.749 2.900 4.373 0.073 8 0 "[ . 1 . 2 . 3 . ]" 1
120 1 20 VAL HA 1 21 GLN H 2.800 . 3.100 3.527 3.372 3.578 0.478 1 0 "[ . 1 . 2 . 3 . ]" 1
121 1 20 VAL HA 1 22 TYR H 5.000 . 5.500 4.362 3.849 4.728 . 0 0 "[ . 1 . 2 . 3 . ]" 1
122 1 20 VAL HA 1 23 MET H 3.900 . 4.300 3.847 3.359 4.303 0.003 33 0 "[ . 1 . 2 . 3 . ]" 1
123 1 20 VAL HA 1 23 MET HB2 3.900 . 4.300 3.906 2.922 4.632 0.332 35 0 "[ . 1 . 2 . 3 . ]" 1
124 1 20 VAL HA 1 23 MET HB3 3.900 . 4.300 4.024 3.102 4.387 0.087 8 0 "[ . 1 . 2 . 3 . ]" 1
125 1 20 VAL HA 1 24 TYR H 5.000 . 5.500 4.526 3.097 5.530 0.030 28 0 "[ . 1 . 2 . 3 . ]" 1
126 1 20 VAL HA 1 24 TYR QD 5.000 . 7.500 3.662 2.528 4.529 . 0 0 "[ . 1 . 2 . 3 . ]" 1
127 1 20 VAL MG1 1 21 GLN H 5.000 . 6.500 2.761 1.806 3.934 . 0 0 "[ . 1 . 2 . 3 . ]" 1
128 1 20 VAL MG1 1 22 TYR QE 5.000 . 8.500 5.615 3.567 6.751 . 0 0 "[ . 1 . 2 . 3 . ]" 1
129 1 20 VAL MG1 1 24 TYR QD 5.000 . 8.500 3.921 1.938 5.984 . 0 0 "[ . 1 . 2 . 3 . ]" 1
130 1 20 VAL MG2 1 21 GLN H 5.000 . 6.500 3.872 3.469 4.222 . 0 0 "[ . 1 . 2 . 3 . ]" 1
131 1 20 VAL MG2 1 22 TYR QE 5.000 . 8.500 5.616 4.870 6.810 . 0 0 "[ . 1 . 2 . 3 . ]" 1
132 1 20 VAL MG2 1 24 TYR QD 3.900 . 7.300 4.147 2.817 5.401 . 0 0 "[ . 1 . 2 . 3 . ]" 1
133 1 21 GLN H 1 22 TYR H 2.800 . 3.100 2.491 2.157 2.798 . 0 0 "[ . 1 . 2 . 3 . ]" 1
134 1 21 GLN HA 1 22 TYR H 3.900 . 4.300 3.520 3.268 3.586 . 0 0 "[ . 1 . 2 . 3 . ]" 1
135 1 21 GLN HA 1 23 MET H 5.000 . 5.500 4.363 3.877 5.190 . 0 0 "[ . 1 . 2 . 3 . ]" 1
136 1 21 GLN HA 1 24 TYR H 3.900 . 4.300 3.695 3.088 4.549 0.249 15 0 "[ . 1 . 2 . 3 . ]" 1
137 1 21 GLN HA 1 24 TYR HB2 3.900 . 4.300 3.211 2.094 4.530 0.230 30 0 "[ . 1 . 2 . 3 . ]" 1
138 1 21 GLN HA 1 24 TYR HB3 3.900 . 4.300 4.096 3.234 4.511 0.211 24 0 "[ . 1 . 2 . 3 . ]" 1
139 1 21 GLN HB2 1 22 TYR H 3.900 . 4.300 3.215 2.539 3.919 . 0 0 "[ . 1 . 2 . 3 . ]" 1
140 1 21 GLN HB3 1 22 TYR H 3.900 . 4.300 3.385 2.531 4.192 . 0 0 "[ . 1 . 2 . 3 . ]" 1
141 1 22 TYR H 1 23 MET H 2.800 . 3.100 2.509 2.031 2.820 . 0 0 "[ . 1 . 2 . 3 . ]" 1
142 1 22 TYR HA 1 23 MET H 3.900 . 4.300 3.538 3.364 3.592 . 0 0 "[ . 1 . 2 . 3 . ]" 1
143 1 22 TYR HA 1 24 TYR H 5.000 . 5.500 4.255 3.614 4.842 . 0 0 "[ . 1 . 2 . 3 . ]" 1
144 1 22 TYR HA 1 25 GLY H 5.000 . 5.500 4.612 3.666 5.689 0.189 31 0 "[ . 1 . 2 . 3 . ]" 1
145 1 22 TYR QB 1 23 MET H 2.800 . 4.100 3.125 2.307 3.564 . 0 0 "[ . 1 . 2 . 3 . ]" 1
146 1 22 TYR QD 1 23 MET HA 5.000 . 7.500 4.577 3.423 6.043 . 0 0 "[ . 1 . 2 . 3 . ]" 1
147 1 22 TYR QD 1 23 MET HG2 5.000 . 7.500 5.298 3.676 6.742 . 0 0 "[ . 1 . 2 . 3 . ]" 1
148 1 22 TYR QD 1 23 MET HG3 5.000 . 7.500 5.219 3.970 6.603 . 0 0 "[ . 1 . 2 . 3 . ]" 1
149 1 23 MET H 1 24 TYR H 2.800 . 3.100 2.494 2.223 2.758 . 0 0 "[ . 1 . 2 . 3 . ]" 1
150 1 23 MET HA 1 24 TYR H 3.900 . 4.300 3.422 3.043 3.583 . 0 0 "[ . 1 . 2 . 3 . ]" 1
151 1 23 MET HA 1 26 LEU H 5.000 . 5.500 5.095 4.082 5.926 0.426 31 0 "[ . 1 . 2 . 3 . ]" 1
152 1 23 MET HB2 1 24 TYR H 3.900 . 4.300 3.737 2.686 4.383 0.083 34 0 "[ . 1 . 2 . 3 . ]" 1
153 1 23 MET HB3 1 24 TYR H 3.900 . 4.300 3.357 2.550 4.229 . 0 0 "[ . 1 . 2 . 3 . ]" 1
154 1 24 TYR H 1 25 GLY H 2.800 . 3.100 2.794 2.324 3.233 0.133 13 0 "[ . 1 . 2 . 3 . ]" 1
155 1 24 TYR HA 1 25 GLY H 2.800 . 3.100 3.061 2.714 3.545 0.445 2 0 "[ . 1 . 2 . 3 . ]" 1
156 1 24 TYR HB2 1 25 GLY H 3.900 . 4.300 4.113 2.889 4.432 0.132 4 0 "[ . 1 . 2 . 3 . ]" 1
157 1 24 TYR HB3 1 25 GLY H 3.900 . 4.300 4.165 3.606 4.442 0.142 24 0 "[ . 1 . 2 . 3 . ]" 1
158 1 25 GLY H 1 26 LEU H 2.800 . 3.100 2.566 2.109 3.236 0.136 3 0 "[ . 1 . 2 . 3 . ]" 1
159 1 25 GLY QA 1 26 LEU H 2.800 . 4.100 2.694 2.207 2.959 . 0 0 "[ . 1 . 2 . 3 . ]" 1
160 1 26 LEU H 1 27 SER H 2.800 . 3.100 2.628 1.981 3.274 0.174 9 0 "[ . 1 . 2 . 3 . ]" 1
161 1 26 LEU HA 1 27 SER H 2.800 . 3.100 3.026 2.522 3.556 0.456 34 0 "[ . 1 . 2 . 3 . ]" 1
162 1 26 LEU HA 1 29 ALA MB 3.900 . 5.300 2.847 2.101 4.236 . 0 0 "[ . 1 . 2 . 3 . ]" 1
163 1 26 LEU HB2 1 27 SER H 3.900 . 4.300 4.172 2.978 4.527 0.227 14 0 "[ . 1 . 2 . 3 . ]" 1
164 1 26 LEU HB3 1 27 SER H 3.900 . 4.300 4.154 2.706 4.445 0.145 10 0 "[ . 1 . 2 . 3 . ]" 1
165 1 27 SER H 1 28 PRO HD2 3.900 . 4.300 2.087 1.772 2.377 0.028 6 0 "[ . 1 . 2 . 3 . ]" 1
166 1 27 SER H 1 28 PRO HD3 3.900 . 4.300 2.962 2.386 3.428 . 0 0 "[ . 1 . 2 . 3 . ]" 1
167 1 27 SER HA 1 28 PRO HD2 3.900 . 4.300 3.904 3.838 4.048 . 0 0 "[ . 1 . 2 . 3 . ]" 1
168 1 27 SER HA 1 28 PRO HD3 3.900 . 4.300 4.044 3.906 4.129 . 0 0 "[ . 1 . 2 . 3 . ]" 1
169 1 27 SER HA 1 30 ILE H 5.000 . 5.500 3.953 3.645 4.345 . 0 0 "[ . 1 . 2 . 3 . ]" 1
170 1 27 SER HA 1 30 ILE HB 3.900 . 4.300 3.960 3.329 4.477 0.177 29 0 "[ . 1 . 2 . 3 . ]" 1
171 1 27 SER HA 1 31 THR H 5.000 . 5.500 4.377 2.943 4.968 . 0 0 "[ . 1 . 2 . 3 . ]" 1
172 1 28 PRO HA 1 29 ALA H 2.800 . 3.100 3.256 2.577 3.526 0.426 29 0 "[ . 1 . 2 . 3 . ]" 1
173 1 28 PRO HA 1 30 ILE H 5.000 . 5.500 4.524 3.812 5.075 . 0 0 "[ . 1 . 2 . 3 . ]" 1
174 1 28 PRO HA 1 31 THR H 3.900 . 4.300 3.846 3.142 4.513 0.213 30 0 "[ . 1 . 2 . 3 . ]" 1
175 1 28 PRO HA 1 31 THR MG 5.000 . 6.500 3.593 1.721 5.295 0.079 5 0 "[ . 1 . 2 . 3 . ]" 1
176 1 28 PRO HB2 1 29 ALA H 3.900 . 4.300 3.804 3.345 4.375 0.075 3 0 "[ . 1 . 2 . 3 . ]" 1
177 1 28 PRO HB3 1 29 ALA H 5.000 . 5.500 4.412 4.154 4.709 . 0 0 "[ . 1 . 2 . 3 . ]" 1
178 1 28 PRO HD2 1 29 ALA H 3.900 . 4.300 3.094 2.501 4.419 0.119 31 0 "[ . 1 . 2 . 3 . ]" 1
179 1 28 PRO HD3 1 29 ALA H 5.000 . 5.500 4.122 3.767 4.904 . 0 0 "[ . 1 . 2 . 3 . ]" 1
180 1 28 PRO HG2 1 29 ALA H 5.000 . 5.500 3.343 2.428 4.866 . 0 0 "[ . 1 . 2 . 3 . ]" 1
181 1 28 PRO HG3 1 29 ALA H 5.000 . 5.500 4.561 3.904 5.637 0.137 31 0 "[ . 1 . 2 . 3 . ]" 1
182 1 29 ALA H 1 30 ILE H 2.800 . 3.100 2.437 2.116 2.846 . 0 0 "[ . 1 . 2 . 3 . ]" 1
183 1 29 ALA HA 1 30 ILE H 3.900 . 4.300 3.567 3.420 3.601 . 0 0 "[ . 1 . 2 . 3 . ]" 1
184 1 29 ALA HA 1 31 THR H 5.000 . 5.500 4.566 4.041 5.291 . 0 0 "[ . 1 . 2 . 3 . ]" 1
185 1 29 ALA HA 1 32 LYS H 3.900 . 4.300 3.977 3.511 4.584 0.284 18 0 "[ . 1 . 2 . 3 . ]" 1
186 1 29 ALA MB 1 30 ILE H 2.800 . 4.100 2.499 2.141 3.084 . 0 0 "[ . 1 . 2 . 3 . ]" 1
187 1 29 ALA MB 1 33 TYR QD 5.000 . 8.500 4.608 2.669 6.138 . 0 0 "[ . 1 . 2 . 3 . ]" 1
188 1 30 ILE H 1 31 THR H 2.800 . 3.100 2.466 2.030 2.733 . 0 0 "[ . 1 . 2 . 3 . ]" 1
189 1 30 ILE HA 1 31 THR H 2.800 . 3.100 3.529 3.423 3.571 0.471 18 0 "[ . 1 . 2 . 3 . ]" 1
190 1 30 ILE HA 1 33 TYR HB2 3.900 . 4.300 2.808 2.040 4.044 . 0 0 "[ . 1 . 2 . 3 . ]" 1
191 1 30 ILE HA 1 33 TYR HB3 3.900 . 4.300 3.253 2.177 4.361 0.061 4 0 "[ . 1 . 2 . 3 . ]" 1
192 1 30 ILE HB 1 31 THR H 3.900 . 4.300 3.071 2.342 4.075 . 0 0 "[ . 1 . 2 . 3 . ]" 1
193 1 31 THR H 1 32 LYS H 2.800 . 3.100 2.628 2.226 2.782 . 0 0 "[ . 1 . 2 . 3 . ]" 1
194 1 31 THR HA 1 32 LYS H 3.900 . 4.300 3.562 3.492 3.597 . 0 0 "[ . 1 . 2 . 3 . ]" 1
195 1 31 THR HA 1 33 TYR QD 5.000 . 7.500 6.567 5.902 7.026 . 0 0 "[ . 1 . 2 . 3 . ]" 1
196 1 31 THR HA 1 34 VAL HB 3.900 . 4.300 3.968 2.795 4.500 0.200 10 0 "[ . 1 . 2 . 3 . ]" 1
197 1 31 THR HB 1 32 LYS H 3.900 . 4.300 3.225 2.417 4.018 . 0 0 "[ . 1 . 2 . 3 . ]" 1
198 1 31 THR MG 1 32 LYS H 5.000 . 6.500 3.525 1.955 4.118 . 0 0 "[ . 1 . 2 . 3 . ]" 1
199 1 32 LYS H 1 33 TYR H 2.800 . 3.100 2.666 2.312 3.234 0.134 10 0 "[ . 1 . 2 . 3 . ]" 1
200 1 32 LYS HA 1 33 TYR H 2.800 . 3.100 3.276 2.802 3.535 0.435 20 0 "[ . 1 . 2 . 3 . ]" 1
201 1 32 LYS HA 1 33 TYR QD 5.000 . 7.500 5.846 4.404 6.637 . 0 0 "[ . 1 . 2 . 3 . ]" 1
202 1 32 LYS HA 1 35 VAL HB 5.000 . 5.500 4.621 2.661 5.701 0.201 24 0 "[ . 1 . 2 . 3 . ]" 1
203 1 32 LYS HB2 1 33 TYR H 5.000 . 5.500 3.870 2.741 4.568 . 0 0 "[ . 1 . 2 . 3 . ]" 1
204 1 32 LYS HB3 1 33 TYR H 5.000 . 5.500 3.765 2.815 4.472 . 0 0 "[ . 1 . 2 . 3 . ]" 1
205 1 33 TYR H 1 34 VAL H 2.800 . 3.100 2.309 2.009 2.671 . 0 0 "[ . 1 . 2 . 3 . ]" 1
206 1 33 TYR HA 1 34 VAL H 3.900 . 4.300 3.551 3.132 3.597 . 0 0 "[ . 1 . 2 . 3 . ]" 1
207 1 33 TYR HB2 1 34 VAL H 3.900 . 4.300 3.414 2.676 3.982 . 0 0 "[ . 1 . 2 . 3 . ]" 1
208 1 33 TYR HB3 1 34 VAL H 3.900 . 4.300 2.833 2.191 4.238 . 0 0 "[ . 1 . 2 . 3 . ]" 1
209 1 33 TYR QD 1 34 VAL MG1 5.000 . 8.500 5.515 4.289 6.626 . 0 0 "[ . 1 . 2 . 3 . ]" 1
210 1 33 TYR QD 1 34 VAL MG2 3.900 . 7.300 3.600 1.949 4.845 . 0 0 "[ . 1 . 2 . 3 . ]" 1
211 1 34 VAL HB 1 35 VAL H 3.900 . 4.300 3.494 1.862 4.506 0.206 11 0 "[ . 1 . 2 . 3 . ]" 1
212 1 35 VAL H 1 36 ARG H 2.800 . 3.100 2.772 2.122 3.388 0.288 21 0 "[ . 1 . 2 . 3 . ]" 1
213 1 35 VAL HA 1 36 ARG H 2.800 . 3.100 2.880 2.444 3.415 0.315 35 0 "[ . 1 . 2 . 3 . ]" 1
214 1 35 VAL HB 1 36 ARG H 3.900 . 4.300 4.323 3.397 4.591 0.291 5 0 "[ . 1 . 2 . 3 . ]" 1
215 1 35 VAL MG1 1 36 ARG H 5.000 . 6.500 3.758 2.457 4.335 . 0 0 "[ . 1 . 2 . 3 . ]" 1
216 1 35 VAL MG2 1 36 ARG H 5.000 . 6.500 4.276 3.364 4.464 . 0 0 "[ . 1 . 2 . 3 . ]" 1
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