NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
409165 |
1za8   |
6596 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1za8
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 222
_Distance_constraint_stats_list.Viol_count 596
_Distance_constraint_stats_list.Viol_total 728.019
_Distance_constraint_stats_list.Viol_max 0.200
_Distance_constraint_stats_list.Viol_rms 0.0271
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0082
_Distance_constraint_stats_list.Viol_average_violations_only 0.0611
_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 CYS 1.112 0.101 20 0 "[ . 1 . 2]"
1 2 GLY 2.531 0.146 13 0 "[ . 1 . 2]"
1 3 GLU 0.876 0.157 6 0 "[ . 1 . 2]"
1 4 SER 0.572 0.157 6 0 "[ . 1 . 2]"
1 5 CYS 4.604 0.150 13 0 "[ . 1 . 2]"
1 6 ALA 6.821 0.179 18 0 "[ . 1 . 2]"
1 7 MET 6.923 0.179 18 0 "[ . 1 . 2]"
1 8 ILE 3.757 0.148 2 0 "[ . 1 . 2]"
1 9 SER 2.816 0.110 3 0 "[ . 1 . 2]"
1 10 PHE 3.342 0.151 6 0 "[ . 1 . 2]"
1 11 CYS 4.395 0.151 6 0 "[ . 1 . 2]"
1 12 PHE 0.070 0.056 16 0 "[ . 1 . 2]"
1 13 THR 2.852 0.160 18 0 "[ . 1 . 2]"
1 14 GLU 5.481 0.197 5 0 "[ . 1 . 2]"
1 15 VAL 0.655 0.197 5 0 "[ . 1 . 2]"
1 16 ILE 3.257 0.200 7 0 "[ . 1 . 2]"
1 17 GLY 3.193 0.200 7 0 "[ . 1 . 2]"
1 18 CYS 2.813 0.131 16 0 "[ . 1 . 2]"
1 19 SER 1.037 0.131 16 0 "[ . 1 . 2]"
1 20 CYS 0.327 0.049 18 0 "[ . 1 . 2]"
1 21 LYS 1.134 0.135 8 0 "[ . 1 . 2]"
1 22 ASN 0.247 0.054 8 0 "[ . 1 . 2]"
1 23 LYS 1.987 0.135 8 0 "[ . 1 . 2]"
1 24 VAL 1.054 0.066 18 0 "[ . 1 . 2]"
1 25 CYS 2.571 0.101 20 0 "[ . 1 . 2]"
1 26 TYR 1.108 0.103 12 0 "[ . 1 . 2]"
1 27 LEU 2.836 0.156 4 0 "[ . 1 . 2]"
1 28 ASN 1.286 0.156 4 0 "[ . 1 . 2]"
1 29 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 ILE 0.653 0.123 12 0 "[ . 1 . 2]"
1 31 SER 2.491 0.146 13 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 CYS HA 1 2 GLY H 2.535 . 3.270 3.238 3.182 3.314 0.044 4 0 "[ . 1 . 2]" 1
2 1 1 CYS HB2 1 2 GLY H 3.560 . 5.320 3.572 3.349 3.684 . 0 0 "[ . 1 . 2]" 1
3 1 1 CYS HB2 1 3 GLU HB3 3.650 . 5.500 3.187 2.612 3.630 . 0 0 "[ . 1 . 2]" 1
4 1 1 CYS HB2 1 13 THR HG1 3.650 . 5.500 4.297 3.199 4.756 . 0 0 "[ . 1 . 2]" 1
5 1 1 CYS HB2 1 13 THR MG 3.635 . 5.470 2.924 2.483 5.231 . 0 0 "[ . 1 . 2]" 1
6 1 1 CYS HB2 1 18 CYS HB2 3.650 . 5.500 4.429 4.246 4.594 . 0 0 "[ . 1 . 2]" 1
7 1 1 CYS HB2 1 25 CYS HB2 3.000 . 4.200 2.656 2.347 3.319 . 0 0 "[ . 1 . 2]" 1
8 1 1 CYS HB2 1 25 CYS HB3 2.875 . 3.950 3.098 2.870 3.268 . 0 0 "[ . 1 . 2]" 1
9 1 1 CYS HB2 1 31 SER HA 3.650 . 5.500 4.533 4.410 4.688 . 0 0 "[ . 1 . 2]" 1
10 1 1 CYS HB3 1 2 GLY H 3.075 . 4.350 4.269 4.196 4.332 . 0 0 "[ . 1 . 2]" 1
11 1 1 CYS HB3 1 13 THR HG1 3.380 . 4.960 2.924 2.006 3.446 . 0 0 "[ . 1 . 2]" 1
12 1 1 CYS HB3 1 13 THR MG 3.310 . 4.820 2.119 1.795 3.927 0.005 2 0 "[ . 1 . 2]" 1
13 1 1 CYS HB3 1 25 CYS HB2 3.080 . 4.360 4.019 3.778 4.461 0.101 20 0 "[ . 1 . 2]" 1
14 1 1 CYS HB3 1 25 CYS HB3 3.005 . 4.210 4.216 3.945 4.296 0.086 19 0 "[ . 1 . 2]" 1
15 1 2 GLY H 1 3 GLU H 2.315 . 2.830 2.630 2.501 2.748 . 0 0 "[ . 1 . 2]" 1
16 1 2 GLY H 1 24 VAL QG 4.375 . 6.950 4.119 3.638 5.557 . 0 0 "[ . 1 . 2]" 1
17 1 2 GLY H 1 31 SER HA 2.550 . 3.300 3.422 3.389 3.446 0.146 13 0 "[ . 1 . 2]" 1
18 1 2 GLY H 1 31 SER QB 4.040 . 6.280 2.886 2.577 3.432 . 0 0 "[ . 1 . 2]" 1
19 1 3 GLU H 1 4 SER H 3.635 . 5.470 4.346 4.285 4.397 . 0 0 "[ . 1 . 2]" 1
20 1 3 GLU H 1 24 VAL QG 4.375 . 6.950 3.536 3.155 4.956 . 0 0 "[ . 1 . 2]" 1
21 1 3 GLU H 1 25 CYS H 3.500 . 5.200 3.694 3.528 3.808 . 0 0 "[ . 1 . 2]" 1
22 1 3 GLU H 1 25 CYS HB2 3.650 . 5.500 3.251 2.897 3.918 . 0 0 "[ . 1 . 2]" 1
23 1 3 GLU HA 1 4 SER H 2.100 . 2.400 2.324 2.178 2.435 0.035 12 0 "[ . 1 . 2]" 1
24 1 3 GLU HB2 1 4 SER H 2.900 . 4.000 4.004 3.884 4.157 0.157 6 0 "[ . 1 . 2]" 1
25 1 3 GLU HB2 1 25 CYS HB2 3.340 . 4.880 3.811 3.442 4.139 . 0 0 "[ . 1 . 2]" 1
26 1 3 GLU HB2 1 25 CYS HB3 3.400 . 5.000 4.884 4.531 5.089 0.089 6 0 "[ . 1 . 2]" 1
27 1 3 GLU HB3 1 4 SER H 3.185 . 4.570 3.833 3.350 4.171 . 0 0 "[ . 1 . 2]" 1
28 1 3 GLU HB3 1 25 CYS H 3.650 . 5.500 3.930 3.750 4.167 . 0 0 "[ . 1 . 2]" 1
29 1 3 GLU HB3 1 25 CYS HB2 3.000 . 4.200 2.196 1.793 2.665 0.007 16 0 "[ . 1 . 2]" 1
30 1 3 GLU HB3 1 25 CYS HB3 3.340 . 4.880 3.308 2.998 3.530 . 0 0 "[ . 1 . 2]" 1
31 1 3 GLU QG 1 4 SER H 3.095 . 4.390 2.317 1.825 2.802 . 0 0 "[ . 1 . 2]" 1
32 1 4 SER HA 1 5 CYS H 2.130 . 2.460 2.111 2.087 2.139 . 0 0 "[ . 1 . 2]" 1
33 1 4 SER HA 1 25 CYS H 2.470 . 3.140 2.527 2.261 2.862 . 0 0 "[ . 1 . 2]" 1
34 1 4 SER HB2 1 5 CYS H 2.610 . 3.420 3.228 3.107 3.431 0.011 9 0 "[ . 1 . 2]" 1
35 1 5 CYS H 1 6 ALA H 2.300 . 2.800 2.916 2.861 2.950 0.150 13 0 "[ . 1 . 2]" 1
36 1 5 CYS H 1 6 ALA MB 3.840 . 5.880 4.295 4.174 4.359 . 0 0 "[ . 1 . 2]" 1
37 1 5 CYS H 1 23 LYS HA 3.465 . 5.130 3.497 3.328 3.595 . 0 0 "[ . 1 . 2]" 1
38 1 5 CYS H 1 24 VAL HA 2.410 . 3.020 2.970 2.836 3.059 0.039 5 0 "[ . 1 . 2]" 1
39 1 5 CYS H 1 25 CYS H 2.650 . 3.500 3.550 3.516 3.586 0.086 9 0 "[ . 1 . 2]" 1
40 1 5 CYS HA 1 6 ALA H 2.400 . 3.000 2.788 2.696 2.843 . 0 0 "[ . 1 . 2]" 1
41 1 5 CYS HA 1 7 MET H 2.900 . 4.000 3.522 3.390 3.696 . 0 0 "[ . 1 . 2]" 1
42 1 5 CYS HA 1 8 ILE H 3.400 . 5.000 3.520 3.290 3.779 . 0 0 "[ . 1 . 2]" 1
43 1 5 CYS HA 1 10 PHE H 3.400 . 5.000 3.697 3.553 3.873 . 0 0 "[ . 1 . 2]" 1
44 1 5 CYS HB2 1 9 SER HA 2.610 . 3.420 1.904 1.796 1.998 0.004 6 0 "[ . 1 . 2]" 1
45 1 5 CYS HB2 1 10 PHE H 2.955 . 4.110 2.991 2.856 3.128 . 0 0 "[ . 1 . 2]" 1
46 1 5 CYS HB2 1 20 CYS HB3 3.650 . 5.500 4.476 4.325 4.571 . 0 0 "[ . 1 . 2]" 1
47 1 5 CYS HB3 1 9 SER HA 2.470 . 3.140 3.197 3.150 3.245 0.105 14 0 "[ . 1 . 2]" 1
48 1 5 CYS HB3 1 10 PHE H 2.675 . 3.550 3.112 2.937 3.371 . 0 0 "[ . 1 . 2]" 1
49 1 5 CYS HB3 1 20 CYS HB3 3.650 . 5.500 4.363 4.258 4.466 . 0 0 "[ . 1 . 2]" 1
50 1 6 ALA H 1 7 MET H 2.335 . 2.870 2.700 2.575 2.822 . 0 0 "[ . 1 . 2]" 1
51 1 6 ALA HA 1 7 MET H 2.565 . 3.330 3.488 3.456 3.509 0.179 18 0 "[ . 1 . 2]" 1
52 1 6 ALA HA 1 23 LYS HA 2.750 . 3.700 3.243 2.868 3.531 . 0 0 "[ . 1 . 2]" 1
53 1 6 ALA HA 1 23 LYS HB2 2.400 . 3.000 3.046 2.672 3.107 0.107 20 0 "[ . 1 . 2]" 1
54 1 6 ALA HA 1 23 LYS QD 3.840 . 5.880 3.705 3.137 4.502 . 0 0 "[ . 1 . 2]" 1
55 1 6 ALA HA 1 23 LYS QG 3.435 . 5.070 2.181 1.741 2.645 0.059 19 0 "[ . 1 . 2]" 1
56 1 6 ALA MB 1 23 LYS HB3 4.165 . 6.530 4.474 4.219 4.861 . 0 0 "[ . 1 . 2]" 1
57 1 7 MET H 1 8 ILE H 2.160 . 2.520 2.467 2.383 2.540 0.020 19 0 "[ . 1 . 2]" 1
58 1 7 MET HA 1 8 ILE H 2.625 . 3.450 3.518 3.509 3.530 0.080 10 0 "[ . 1 . 2]" 1
59 1 7 MET HB2 1 8 ILE H 2.580 . 3.360 3.478 3.410 3.508 0.148 2 0 "[ . 1 . 2]" 1
60 1 7 MET HB3 1 8 ILE H 2.550 . 3.300 2.106 2.014 2.196 . 0 0 "[ . 1 . 2]" 1
61 1 8 ILE H 1 9 SER H 3.190 . 4.580 4.406 4.362 4.461 . 0 0 "[ . 1 . 2]" 1
62 1 8 ILE HA 1 9 SER H 2.100 . 2.400 2.213 2.176 2.264 . 0 0 "[ . 1 . 2]" 1
63 1 8 ILE HA 1 10 PHE H 3.650 . 5.500 4.251 4.192 4.357 . 0 0 "[ . 1 . 2]" 1
64 1 8 ILE HB 1 9 SER H 2.550 . 3.300 2.959 2.705 3.131 . 0 0 "[ . 1 . 2]" 1
65 1 8 ILE HB 1 10 PHE H 3.230 . 4.660 3.437 3.300 3.721 . 0 0 "[ . 1 . 2]" 1
66 1 8 ILE QG 1 10 PHE H 4.090 . 6.380 2.620 2.245 4.346 . 0 0 "[ . 1 . 2]" 1
67 1 8 ILE MG 1 9 SER H 3.730 . 5.660 3.760 3.258 3.877 . 0 0 "[ . 1 . 2]" 1
68 1 8 ILE MG 1 10 PHE H 4.165 . 6.530 4.706 4.645 4.822 . 0 0 "[ . 1 . 2]" 1
69 1 9 SER H 1 10 PHE H 2.580 . 3.360 3.404 3.365 3.470 0.110 3 0 "[ . 1 . 2]" 1
70 1 9 SER HA 1 10 PHE H 2.255 . 2.710 2.623 2.569 2.683 . 0 0 "[ . 1 . 2]" 1
71 1 9 SER HA 1 20 CYS HB2 3.650 . 5.500 3.771 3.313 4.143 . 0 0 "[ . 1 . 2]" 1
72 1 9 SER HA 1 20 CYS HB3 3.650 . 5.500 4.188 3.724 4.476 . 0 0 "[ . 1 . 2]" 1
73 1 9 SER HB2 1 10 PHE H 3.185 . 4.570 4.609 4.592 4.618 0.048 6 0 "[ . 1 . 2]" 1
74 1 9 SER HB3 1 10 PHE H 3.230 . 4.660 4.317 4.288 4.350 . 0 0 "[ . 1 . 2]" 1
75 1 10 PHE H 1 20 CYS HB3 3.650 . 5.500 5.420 5.081 5.549 0.049 18 0 "[ . 1 . 2]" 1
76 1 10 PHE HA 1 11 CYS H 2.145 . 2.490 2.113 2.097 2.130 . 0 0 "[ . 1 . 2]" 1
77 1 10 PHE HB2 1 11 CYS H 3.015 . 4.230 4.298 4.261 4.381 0.151 6 0 "[ . 1 . 2]" 1
78 1 10 PHE HB3 1 11 CYS H 3.140 . 4.480 4.332 4.273 4.438 . 0 0 "[ . 1 . 2]" 1
79 1 10 PHE QE 1 12 PHE HA 4.695 . 7.590 4.248 3.825 4.724 . 0 0 "[ . 1 . 2]" 1
80 1 10 PHE HZ 1 12 PHE HA 3.400 . 5.000 4.466 3.778 4.927 . 0 0 "[ . 1 . 2]" 1
81 1 11 CYS H 1 14 GLU H 2.935 . 4.070 4.122 4.081 4.181 0.111 11 0 "[ . 1 . 2]" 1
82 1 11 CYS H 1 14 GLU QB 3.655 . 5.510 2.650 2.184 3.337 . 0 0 "[ . 1 . 2]" 1
83 1 11 CYS HB2 1 13 THR H 3.295 . 4.790 3.595 3.105 3.912 . 0 0 "[ . 1 . 2]" 1
84 1 11 CYS HB2 1 14 GLU H 2.315 . 2.830 2.510 2.044 2.766 . 0 0 "[ . 1 . 2]" 1
85 1 11 CYS HB2 1 14 GLU QB 4.090 . 6.380 1.762 1.670 2.471 0.130 10 0 "[ . 1 . 2]" 1
86 1 11 CYS HB2 1 18 CYS HB3 3.650 . 5.500 4.413 4.158 4.660 . 0 0 "[ . 1 . 2]" 1
87 1 11 CYS HB3 1 13 THR H 3.000 . 4.200 2.812 2.506 3.005 . 0 0 "[ . 1 . 2]" 1
88 1 11 CYS HB3 1 14 GLU H 2.505 . 3.210 3.178 2.868 3.299 0.089 9 0 "[ . 1 . 2]" 1
89 1 11 CYS HB3 1 18 CYS HB3 3.650 . 5.500 4.757 4.072 5.249 . 0 0 "[ . 1 . 2]" 1
90 1 11 CYS HB3 1 25 CYS HB3 3.325 . 4.850 3.228 2.906 4.093 . 0 0 "[ . 1 . 2]" 1
91 1 12 PHE H 1 13 THR H 3.200 . 4.600 2.494 2.415 2.630 . 0 0 "[ . 1 . 2]" 1
92 1 12 PHE HA 1 14 GLU H 2.890 . 3.980 3.785 3.587 4.036 0.056 16 0 "[ . 1 . 2]" 1
93 1 12 PHE QB 1 13 THR MG 4.045 . 6.290 3.976 2.950 4.862 . 0 0 "[ . 1 . 2]" 1
94 1 13 THR H 1 14 GLU H 3.030 . 4.260 2.559 2.355 2.672 . 0 0 "[ . 1 . 2]" 1
95 1 13 THR HA 1 14 GLU H 2.500 . 3.200 3.276 3.140 3.360 0.160 18 0 "[ . 1 . 2]" 1
96 1 13 THR HA 1 16 ILE H 2.900 . 4.000 3.340 3.098 3.641 . 0 0 "[ . 1 . 2]" 1
97 1 13 THR HG1 1 14 GLU H 3.650 . 5.500 4.665 4.301 4.909 . 0 0 "[ . 1 . 2]" 1
98 1 13 THR HG1 1 16 ILE H 3.650 . 5.500 4.798 4.248 5.517 0.017 16 0 "[ . 1 . 2]" 1
99 1 13 THR HG1 1 16 ILE QG 4.090 . 6.380 4.364 3.056 6.275 . 0 0 "[ . 1 . 2]" 1
100 1 13 THR HG1 1 16 ILE MG 4.165 . 6.530 4.200 2.223 5.527 . 0 0 "[ . 1 . 2]" 1
101 1 13 THR HG1 1 18 CYS H 3.650 . 5.500 3.738 3.260 4.897 . 0 0 "[ . 1 . 2]" 1
102 1 13 THR HG1 1 18 CYS HB3 2.845 . 3.890 3.927 3.410 4.017 0.127 18 0 "[ . 1 . 2]" 1
103 1 13 THR MG 1 14 GLU H 4.165 . 6.530 3.064 2.603 4.394 . 0 0 "[ . 1 . 2]" 1
104 1 13 THR MG 1 16 ILE MD 4.680 . 7.560 4.659 1.942 6.544 . 0 0 "[ . 1 . 2]" 1
105 1 13 THR MG 1 18 CYS HB3 4.165 . 6.530 3.104 2.555 5.834 . 0 0 "[ . 1 . 2]" 1
106 1 14 GLU H 1 15 VAL H 2.270 . 2.740 2.571 2.427 2.753 0.013 7 0 "[ . 1 . 2]" 1
107 1 14 GLU H 1 15 VAL QG 4.710 . 7.620 3.610 3.378 3.898 . 0 0 "[ . 1 . 2]" 1
108 1 14 GLU HA 1 15 VAL H 2.705 . 3.610 3.494 3.433 3.561 . 0 0 "[ . 1 . 2]" 1
109 1 14 GLU HA 1 16 ILE H 3.090 . 4.380 3.898 3.675 4.118 . 0 0 "[ . 1 . 2]" 1
110 1 14 GLU HA 1 17 GLY H 2.610 . 3.420 3.321 3.048 3.472 0.052 7 0 "[ . 1 . 2]" 1
111 1 14 GLU HA 1 17 GLY QA 3.980 . 6.160 4.693 4.468 4.910 . 0 0 "[ . 1 . 2]" 1
112 1 14 GLU QB 1 18 CYS H 3.435 . 5.070 4.633 3.308 5.116 0.046 14 0 "[ . 1 . 2]" 1
113 1 14 GLU QG 1 15 VAL H 3.090 . 4.380 3.293 2.363 4.264 . 0 0 "[ . 1 . 2]" 1
114 1 14 GLU HG2 1 15 VAL H 3.230 . 4.660 3.591 2.712 4.857 0.197 5 0 "[ . 1 . 2]" 1
115 1 14 GLU HG3 1 15 VAL H 3.230 . 4.660 3.893 2.599 4.723 0.063 5 0 "[ . 1 . 2]" 1
116 1 15 VAL HA 1 16 ILE H 2.700 . 3.600 3.474 3.405 3.540 . 0 0 "[ . 1 . 2]" 1
117 1 15 VAL HA 1 17 GLY H 2.985 . 4.170 4.083 3.803 4.241 0.071 18 0 "[ . 1 . 2]" 1
118 1 15 VAL QG 1 16 ILE H 3.860 . 5.920 2.662 2.192 3.399 . 0 0 "[ . 1 . 2]" 1
119 1 16 ILE H 1 17 GLY H 2.300 . 2.800 2.447 2.340 2.610 . 0 0 "[ . 1 . 2]" 1
120 1 16 ILE H 1 17 GLY QA 3.840 . 5.880 4.454 4.373 4.526 . 0 0 "[ . 1 . 2]" 1
121 1 16 ILE H 1 18 CYS H 2.780 . 3.760 3.746 3.513 3.813 0.053 1 0 "[ . 1 . 2]" 1
122 1 16 ILE HA 1 17 GLY H 2.535 . 3.270 3.415 3.268 3.470 0.200 7 0 "[ . 1 . 2]" 1
123 1 16 ILE QG 1 17 GLY H 4.090 . 6.380 3.874 2.851 4.510 . 0 0 "[ . 1 . 2]" 1
124 1 16 ILE QG 1 18 CYS H 4.040 . 6.280 4.541 2.754 5.459 . 0 0 "[ . 1 . 2]" 1
125 1 16 ILE MG 1 17 GLY H 4.165 . 6.530 3.638 2.449 4.329 . 0 0 "[ . 1 . 2]" 1
126 1 16 ILE MG 1 18 CYS H 4.165 . 6.530 4.175 2.142 5.332 . 0 0 "[ . 1 . 2]" 1
127 1 17 GLY H 1 18 CYS H 2.335 . 2.870 2.064 1.853 2.461 . 0 0 "[ . 1 . 2]" 1
128 1 17 GLY QA 1 27 LEU QD 4.800 . 7.800 2.701 2.134 4.079 . 0 0 "[ . 1 . 2]" 1
129 1 18 CYS H 1 19 SER H 3.450 . 5.100 4.594 4.409 4.633 . 0 0 "[ . 1 . 2]" 1
130 1 18 CYS HA 1 19 SER H 2.130 . 2.460 2.437 2.295 2.536 0.076 18 0 "[ . 1 . 2]" 1
131 1 18 CYS HA 1 27 LEU HB3 3.650 . 5.500 3.697 2.073 4.276 . 0 0 "[ . 1 . 2]" 1
132 1 18 CYS HB2 1 19 SER H 2.650 . 3.500 3.541 3.467 3.631 0.131 16 0 "[ . 1 . 2]" 1
133 1 18 CYS HB2 1 25 CYS HB3 3.325 . 4.850 3.640 3.052 3.855 . 0 0 "[ . 1 . 2]" 1
134 1 18 CYS HB2 1 26 TYR H 3.650 . 5.500 5.428 5.258 5.526 0.026 18 0 "[ . 1 . 2]" 1
135 1 18 CYS HB3 1 19 SER H 2.735 . 3.670 2.329 2.154 2.549 . 0 0 "[ . 1 . 2]" 1
136 1 18 CYS HB3 1 25 CYS HA 3.650 . 5.500 4.255 4.115 4.393 . 0 0 "[ . 1 . 2]" 1
137 1 18 CYS HB3 1 25 CYS HB2 3.650 . 5.500 4.067 3.768 4.244 . 0 0 "[ . 1 . 2]" 1
138 1 18 CYS HB3 1 25 CYS HB3 2.905 . 4.010 2.722 2.088 3.028 . 0 0 "[ . 1 . 2]" 1
139 1 19 SER H 1 20 CYS H 3.325 . 4.850 4.253 4.163 4.315 . 0 0 "[ . 1 . 2]" 1
140 1 19 SER H 1 25 CYS HB3 3.650 . 5.500 3.809 3.289 4.098 . 0 0 "[ . 1 . 2]" 1
141 1 19 SER H 1 26 TYR H 2.425 . 3.050 2.834 2.614 3.040 . 0 0 "[ . 1 . 2]" 1
142 1 19 SER HA 1 20 CYS H 2.100 . 2.400 2.191 2.161 2.244 . 0 0 "[ . 1 . 2]" 1
143 1 20 CYS H 1 21 LYS H 3.215 . 4.630 4.572 4.520 4.621 . 0 0 "[ . 1 . 2]" 1
144 1 20 CYS HA 1 21 LYS H 2.100 . 2.400 2.178 2.142 2.219 . 0 0 "[ . 1 . 2]" 1
145 1 20 CYS HA 1 24 VAL H 3.650 . 5.500 5.006 4.891 5.143 . 0 0 "[ . 1 . 2]" 1
146 1 20 CYS HA 1 26 TYR H 2.845 . 3.890 3.678 3.438 3.897 0.007 17 0 "[ . 1 . 2]" 1
147 1 20 CYS HB2 1 21 LYS H 3.420 . 5.040 4.153 4.087 4.223 . 0 0 "[ . 1 . 2]" 1
148 1 20 CYS HB3 1 21 LYS H 3.150 . 4.500 4.237 4.156 4.312 . 0 0 "[ . 1 . 2]" 1
149 1 21 LYS H 1 22 ASN H 3.295 . 4.790 4.037 3.935 4.134 . 0 0 "[ . 1 . 2]" 1
150 1 21 LYS H 1 23 LYS H 3.620 . 5.440 3.818 3.594 3.957 . 0 0 "[ . 1 . 2]" 1
151 1 21 LYS H 1 24 VAL H 2.520 . 3.240 3.262 3.158 3.306 0.066 18 0 "[ . 1 . 2]" 1
152 1 21 LYS H 1 25 CYS HA 2.660 . 3.520 2.980 2.648 3.165 . 0 0 "[ . 1 . 2]" 1
153 1 21 LYS H 1 26 TYR H 3.060 . 4.320 3.900 3.740 4.060 . 0 0 "[ . 1 . 2]" 1
154 1 21 LYS H 1 26 TYR QD 4.455 . 7.110 4.225 3.270 5.526 . 0 0 "[ . 1 . 2]" 1
155 1 21 LYS HA 1 22 ASN H 2.100 . 2.400 2.130 2.102 2.165 . 0 0 "[ . 1 . 2]" 1
156 1 21 LYS HA 1 23 LYS H 2.935 . 4.070 4.028 3.771 4.205 0.135 8 0 "[ . 1 . 2]" 1
157 1 21 LYS HB2 1 22 ASN H 3.150 . 4.500 4.394 4.270 4.518 0.018 5 0 "[ . 1 . 2]" 1
158 1 21 LYS HB2 1 26 TYR QD 3.975 . 6.150 3.938 2.692 5.763 . 0 0 "[ . 1 . 2]" 1
159 1 21 LYS HB2 1 26 TYR QE 4.575 . 7.350 5.561 3.997 7.343 . 0 0 "[ . 1 . 2]" 1
160 1 21 LYS HB3 1 22 ASN H 3.150 . 4.500 4.153 3.928 4.358 . 0 0 "[ . 1 . 2]" 1
161 1 21 LYS HB3 1 26 TYR QD 3.945 . 6.090 2.901 1.762 4.821 0.038 14 0 "[ . 1 . 2]" 1
162 1 21 LYS HB3 1 26 TYR QE 4.560 . 7.320 4.070 2.415 6.110 . 0 0 "[ . 1 . 2]" 1
163 1 21 LYS QG 1 22 ASN H 3.570 . 5.340 3.065 2.775 3.427 . 0 0 "[ . 1 . 2]" 1
164 1 21 LYS HG2 1 22 ASN H 3.650 . 5.500 3.878 2.931 4.944 . 0 0 "[ . 1 . 2]" 1
165 1 21 LYS HG3 1 22 ASN H 3.650 . 5.500 3.401 2.824 4.200 . 0 0 "[ . 1 . 2]" 1
166 1 22 ASN H 1 23 LYS H 2.380 . 2.960 2.946 2.819 3.014 0.054 8 0 "[ . 1 . 2]" 1
167 1 22 ASN HA 1 23 LYS H 2.300 . 2.800 2.653 2.537 2.775 . 0 0 "[ . 1 . 2]" 1
168 1 22 ASN HA 1 23 LYS QG 4.090 . 6.380 5.747 5.628 5.866 . 0 0 "[ . 1 . 2]" 1
169 1 23 LYS H 1 24 VAL H 2.455 . 3.110 2.903 2.820 2.981 . 0 0 "[ . 1 . 2]" 1
170 1 23 LYS HA 1 24 VAL H 2.625 . 3.450 3.417 3.372 3.462 0.012 8 0 "[ . 1 . 2]" 1
171 1 23 LYS HB2 1 24 VAL H 3.200 . 4.600 4.493 4.430 4.543 . 0 0 "[ . 1 . 2]" 1
172 1 24 VAL H 1 26 TYR QE 4.715 . 7.630 4.441 3.229 6.130 . 0 0 "[ . 1 . 2]" 1
173 1 24 VAL HA 1 25 CYS H 2.100 . 2.400 2.188 2.136 2.236 . 0 0 "[ . 1 . 2]" 1
174 1 24 VAL HB 1 25 CYS H 2.935 . 4.070 3.974 3.023 4.118 0.048 3 0 "[ . 1 . 2]" 1
175 1 24 VAL HB 1 26 TYR QD 3.975 . 6.150 3.915 2.821 5.115 . 0 0 "[ . 1 . 2]" 1
176 1 24 VAL HB 1 26 TYR QE 3.785 . 5.770 2.720 1.777 4.442 0.023 15 0 "[ . 1 . 2]" 1
177 1 24 VAL QG 1 25 CYS H 3.470 . 5.140 2.282 2.011 3.421 . 0 0 "[ . 1 . 2]" 1
178 1 24 VAL QG 1 26 TYR QD 5.920 . 10.040 3.037 2.093 3.619 . 0 0 "[ . 1 . 2]" 1
179 1 24 VAL QG 1 26 TYR QE 5.760 . 9.720 2.372 1.790 2.975 0.010 10 0 "[ . 1 . 2]" 1
180 1 24 VAL QG 1 31 SER HA 4.695 . 7.590 3.687 3.407 4.845 . 0 0 "[ . 1 . 2]" 1
181 1 24 VAL QG 1 31 SER QB 5.380 . 8.960 3.709 3.311 4.878 . 0 0 "[ . 1 . 2]" 1
182 1 24 VAL MG1 1 25 CYS H 4.165 . 6.530 2.771 2.016 3.951 . 0 0 "[ . 1 . 2]" 1
183 1 24 VAL MG2 1 25 CYS H 4.165 . 6.530 3.544 2.055 4.188 . 0 0 "[ . 1 . 2]" 1
184 1 25 CYS H 1 26 TYR H 3.650 . 5.500 4.471 4.407 4.529 . 0 0 "[ . 1 . 2]" 1
185 1 25 CYS HA 1 26 TYR H 2.145 . 2.490 2.137 2.099 2.170 . 0 0 "[ . 1 . 2]" 1
186 1 25 CYS HB3 1 26 TYR H 2.955 . 4.110 3.454 3.314 3.595 . 0 0 "[ . 1 . 2]" 1
187 1 26 TYR HA 1 27 LEU H 2.180 . 2.560 2.248 2.164 2.311 . 0 0 "[ . 1 . 2]" 1
188 1 26 TYR HA 1 31 SER HA 2.595 . 3.390 2.888 2.710 3.054 . 0 0 "[ . 1 . 2]" 1
189 1 26 TYR HA 1 31 SER QB 4.090 . 6.380 4.828 4.605 4.971 . 0 0 "[ . 1 . 2]" 1
190 1 26 TYR HB2 1 27 LEU H 2.830 . 3.860 3.868 3.624 3.963 0.103 12 0 "[ . 1 . 2]" 1
191 1 26 TYR HB3 1 27 LEU H 2.455 . 3.110 2.655 2.542 2.918 . 0 0 "[ . 1 . 2]" 1
192 1 26 TYR HB3 1 29 SER H 3.090 . 4.380 2.976 2.640 3.183 . 0 0 "[ . 1 . 2]" 1
193 1 26 TYR HB3 1 30 ILE H 3.340 . 4.880 3.461 3.033 3.914 . 0 0 "[ . 1 . 2]" 1
194 1 26 TYR QD 1 27 LEU H 4.720 . 7.640 3.795 3.412 4.072 . 0 0 "[ . 1 . 2]" 1
195 1 26 TYR QD 1 29 SER HA 4.720 . 7.640 3.001 1.943 4.040 . 0 0 "[ . 1 . 2]" 1
196 1 26 TYR QD 1 30 ILE H 4.720 . 7.640 3.958 3.288 4.594 . 0 0 "[ . 1 . 2]" 1
197 1 26 TYR QD 1 31 SER H 4.720 . 7.640 3.849 3.057 4.874 . 0 0 "[ . 1 . 2]" 1
198 1 26 TYR QD 1 31 SER HA 4.240 . 6.680 2.701 2.221 3.622 . 0 0 "[ . 1 . 2]" 1
199 1 26 TYR QD 1 31 SER QB 5.160 . 8.520 3.975 3.189 4.518 . 0 0 "[ . 1 . 2]" 1
200 1 26 TYR QE 1 31 SER H 4.715 . 7.630 4.169 3.715 4.613 . 0 0 "[ . 1 . 2]" 1
201 1 26 TYR QE 1 31 SER HA 4.390 . 6.980 3.287 2.647 3.918 . 0 0 "[ . 1 . 2]" 1
202 1 26 TYR QE 1 31 SER QB 5.155 . 8.510 3.304 2.559 4.215 . 0 0 "[ . 1 . 2]" 1
203 1 27 LEU H 1 28 ASN H 2.830 . 3.860 3.919 3.817 4.016 0.156 4 0 "[ . 1 . 2]" 1
204 1 27 LEU H 1 30 ILE H 2.625 . 3.450 2.835 2.466 3.003 . 0 0 "[ . 1 . 2]" 1
205 1 27 LEU H 1 30 ILE HB 3.000 . 4.200 3.232 3.083 3.381 . 0 0 "[ . 1 . 2]" 1
206 1 27 LEU H 1 31 SER HA 3.000 . 4.200 4.079 3.873 4.230 0.030 12 0 "[ . 1 . 2]" 1
207 1 27 LEU HA 1 28 ASN H 2.100 . 2.400 2.163 2.113 2.197 . 0 0 "[ . 1 . 2]" 1
208 1 27 LEU HB2 1 28 ASN H 3.340 . 4.880 4.342 3.612 4.572 . 0 0 "[ . 1 . 2]" 1
209 1 27 LEU HB2 1 30 ILE HB 3.155 . 4.510 4.513 4.186 4.633 0.123 12 0 "[ . 1 . 2]" 1
210 1 27 LEU HB3 1 28 ASN H 3.295 . 4.790 4.378 4.221 4.464 . 0 0 "[ . 1 . 2]" 1
211 1 27 LEU QD 1 28 ASN H 4.250 . 6.700 3.165 2.600 4.389 . 0 0 "[ . 1 . 2]" 1
212 1 27 LEU HG 1 28 ASN H 3.650 . 5.500 4.135 3.866 5.133 . 0 0 "[ . 1 . 2]" 1
213 1 28 ASN H 1 29 SER H 2.705 . 3.610 2.689 2.511 2.793 . 0 0 "[ . 1 . 2]" 1
214 1 28 ASN HA 1 29 SER H 2.955 . 4.110 2.672 2.625 2.712 . 0 0 "[ . 1 . 2]" 1
215 1 28 ASN HB2 1 29 SER H 3.225 . 4.650 4.586 4.550 4.602 . 0 0 "[ . 1 . 2]" 1
216 1 28 ASN HB3 1 29 SER H 3.285 . 4.770 4.269 4.211 4.299 . 0 0 "[ . 1 . 2]" 1
217 1 29 SER HA 1 30 ILE H 2.660 . 3.520 3.277 3.050 3.355 . 0 0 "[ . 1 . 2]" 1
218 1 29 SER HB2 1 30 ILE H 3.110 . 4.420 3.618 3.463 3.974 . 0 0 "[ . 1 . 2]" 1
219 1 29 SER HB3 1 30 ILE H 3.400 . 5.000 4.343 4.301 4.485 . 0 0 "[ . 1 . 2]" 1
220 1 30 ILE HA 1 31 SER H 2.100 . 2.400 2.195 2.180 2.229 . 0 0 "[ . 1 . 2]" 1
221 1 30 ILE HB 1 31 SER H 3.185 . 4.570 4.086 4.051 4.134 . 0 0 "[ . 1 . 2]" 1
222 1 30 ILE MG 1 31 SER H 2.955 . 4.110 2.376 2.165 2.583 . 0 0 "[ . 1 . 2]" 1
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