NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
|
470389 |
1alg   |
cing | recoord | dress | 4-filtered-FRED | Wattos | check | violation | distance |
data_1alg
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 207
_Distance_constraint_stats_list.Viol_count 452
_Distance_constraint_stats_list.Viol_total 1088.701
_Distance_constraint_stats_list.Viol_max 1.779
_Distance_constraint_stats_list.Viol_rms 0.1555
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0526
_Distance_constraint_stats_list.Viol_average_violations_only 0.2409
_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 GLN 10.973 0.758 10 9 "[******- *+]"
1 2 GLY 0.884 0.171 4 0 "[ . 1]"
1 3 LEU 1.149 0.200 7 0 "[ . 1]"
1 4 GLY 0.762 0.121 2 0 "[ . 1]"
1 5 CYS 0.380 0.146 8 0 "[ . 1]"
1 6 ASP 4.093 0.269 10 0 "[ . 1]"
1 7 GLU 3.015 0.595 8 1 "[ . + 1]"
1 8 MET 10.888 1.062 4 10 [***+**-***]
1 9 LEU 23.662 1.109 9 10 [*-******+*]
1 10 GLN 29.349 1.109 9 10 [*-******+*]
1 11 GLY 8.951 0.606 3 3 "[ + * - 1]"
1 12 PHE 19.541 1.062 4 10 [***+-*****]
1 13 ALA 5.989 0.631 10 8 "[-* *.****+]"
1 14 VAL 5.688 0.606 3 3 "[ + * - 1]"
1 15 ALA 8.222 1.099 5 4 "[ *+* *1]"
1 16 VAL 10.847 1.779 7 10 [******+***]
1 17 LYS 2.033 0.406 8 0 "[ . 1]"
1 18 MET 4.700 0.309 3 0 "[ . 1]"
1 19 GLY 0.429 0.136 5 0 "[ . 1]"
1 20 ALA 7.472 1.779 7 5 "[ ***+- 1]"
1 21 THR 0.813 0.171 6 0 "[ . 1]"
1 22 LYS 2.501 0.366 4 0 "[ . 1]"
1 23 ALA 3.640 0.377 2 0 "[ . 1]"
1 24 ASP 4.284 0.442 7 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 1 GLN HA 1 1 GLN QB 3.730 2.610 4.850 2.491 2.400 2.535 0.210 7 0 "[ . 1]" 1
2 1 1 GLN HA 1 1 GLN QG 3.940 2.760 5.120 2.138 2.002 2.279 0.758 10 9 "[******- *+]" 1
3 1 1 GLN HA 1 2 GLY H 3.220 2.250 4.190 2.372 2.190 3.589 0.060 2 0 "[ . 1]" 1
4 1 1 GLN HA 1 3 LEU H 4.440 2.440 6.440 5.191 4.256 6.463 0.023 7 0 "[ . 1]" 1
5 1 1 GLN QB 1 1 GLN QG 3.360 2.350 4.370 2.056 2.036 2.087 0.314 3 0 "[ . 1]" 1
6 1 1 GLN QG 1 2 GLY H 4.000 2.800 5.200 3.687 2.629 4.346 0.171 4 0 "[ . 1]" 1
7 1 2 GLY H 1 2 GLY QA 3.340 2.340 4.340 2.360 2.263 2.496 0.077 7 0 "[ . 1]" 1
8 1 2 GLY H 1 3 LEU H 4.010 2.810 5.210 3.760 2.758 4.674 0.052 2 0 "[ . 1]" 1
9 1 2 GLY QA 1 3 LEU H 2.980 2.090 3.870 2.319 2.172 2.579 . 0 0 "[ . 1]" 1
10 1 2 GLY QA 1 4 GLY H 4.870 3.410 6.330 5.017 4.415 5.708 . 0 0 "[ . 1]" 1
11 1 3 LEU H 1 3 LEU HA 3.530 2.470 4.590 2.895 2.817 2.970 . 0 0 "[ . 1]" 1
12 1 3 LEU H 1 3 LEU QB 3.000 2.100 3.900 2.555 2.190 2.866 . 0 0 "[ . 1]" 1
13 1 3 LEU H 1 4 GLY H 4.070 2.850 5.290 4.152 2.786 4.693 0.064 1 0 "[ . 1]" 1
14 1 3 LEU HA 1 4 GLY H 3.310 2.320 4.300 2.290 2.199 2.648 0.121 2 0 "[ . 1]" 1
15 1 3 LEU HA 1 7 GLU H 3.440 2.410 4.470 4.042 3.408 4.670 0.200 7 0 "[ . 1]" 1
16 1 4 GLY H 1 4 GLY QA 2.930 2.050 3.810 2.400 2.283 2.536 . 0 0 "[ . 1]" 1
17 1 4 GLY H 1 5 CYS H 3.290 2.300 4.280 3.800 3.527 4.054 . 0 0 "[ . 1]" 1
18 1 4 GLY H 1 7 GLU QB 2.800 . 3.690 2.117 1.862 2.659 0.048 2 0 "[ . 1]" 1
19 1 4 GLY QA 1 5 CYS H 2.640 . 3.430 2.247 2.158 2.511 . 0 0 "[ . 1]" 1
20 1 4 GLY QA 1 5 CYS QB 3.710 2.600 4.820 3.959 3.904 4.117 . 0 0 "[ . 1]" 1
21 1 4 GLY QA 1 8 MET H 3.530 2.470 4.590 3.963 3.591 4.214 . 0 0 "[ . 1]" 1
22 1 5 CYS H 1 5 CYS HA 3.570 2.500 4.640 2.923 2.848 2.950 . 0 0 "[ . 1]" 1
23 1 5 CYS H 1 5 CYS QB 3.290 2.300 4.280 2.298 2.243 2.326 0.057 5 0 "[ . 1]" 1
24 1 5 CYS H 1 6 ASP H 3.220 2.250 4.190 2.595 2.429 2.852 . 0 0 "[ . 1]" 1
25 1 5 CYS HA 1 5 CYS QB 3.400 2.380 4.420 2.390 2.357 2.429 0.023 7 0 "[ . 1]" 1
26 1 5 CYS HA 1 6 ASP H 3.500 2.450 4.550 3.579 3.567 3.591 . 0 0 "[ . 1]" 1
27 1 5 CYS HA 1 7 GLU H 4.500 3.150 5.850 4.758 4.579 4.950 . 0 0 "[ . 1]" 1
28 1 5 CYS HA 1 8 MET H 3.440 2.410 4.470 4.035 3.849 4.528 0.058 7 0 "[ . 1]" 1
29 1 5 CYS HA 1 8 MET QB 4.800 3.360 6.240 3.911 3.214 4.651 0.146 8 0 "[ . 1]" 1
30 1 6 ASP H 1 6 ASP HA 4.130 2.890 5.370 2.915 2.890 2.955 . 0 0 "[ . 1]" 1
31 1 6 ASP H 1 6 ASP QB 3.480 2.440 4.110 2.319 2.219 2.485 0.221 3 0 "[ . 1]" 1
32 1 6 ASP H 1 7 GLU H 2.880 2.020 3.740 2.544 2.291 2.662 . 0 0 "[ . 1]" 1
33 1 6 ASP H 1 7 GLU HA 4.020 2.810 5.230 5.216 4.948 5.313 0.083 6 0 "[ . 1]" 1
34 1 6 ASP H 1 8 MET H 3.310 2.360 4.300 4.183 3.899 4.331 0.031 3 0 "[ . 1]" 1
35 1 6 ASP HA 1 6 ASP QB 3.760 2.630 4.890 2.426 2.361 2.478 0.269 10 0 "[ . 1]" 1
36 1 6 ASP HA 1 7 GLU H 3.760 2.630 4.890 3.564 3.473 3.587 . 0 0 "[ . 1]" 1
37 1 6 ASP QB 1 7 GLU H 3.710 2.600 4.820 2.605 2.437 2.994 0.163 6 0 "[ . 1]" 1
38 1 7 GLU H 1 7 GLU QG 3.110 2.180 4.040 3.203 2.314 3.860 . 0 0 "[ . 1]" 1
39 1 7 GLU H 1 8 MET H 3.950 2.760 5.140 2.751 2.682 2.789 0.078 8 0 "[ . 1]" 1
40 1 7 GLU HA 1 7 GLU QB 2.740 . 3.560 2.451 2.307 2.547 . 0 0 "[ . 1]" 1
41 1 7 GLU HA 1 7 GLU QG 3.260 2.280 4.240 2.196 2.077 2.474 0.203 3 0 "[ . 1]" 1
42 1 7 GLU HA 1 8 MET H 2.950 2.060 3.840 3.582 3.500 3.601 . 0 0 "[ . 1]" 1
43 1 7 GLU HA 1 10 GLN QB 3.550 2.480 4.620 2.706 1.885 3.236 0.595 8 1 "[ . + 1]" 1
44 1 7 GLU HA 1 10 GLN QE 3.920 2.740 5.100 4.996 4.965 5.028 . 0 0 "[ . 1]" 1
45 1 7 GLU QB 1 7 GLU QG 2.900 2.010 3.790 2.049 2.041 2.052 . 0 0 "[ . 1]" 1
46 1 8 MET H 1 8 MET HA 3.340 2.340 4.340 2.859 2.831 2.873 . 0 0 "[ . 1]" 1
47 1 8 MET H 1 8 MET QB 3.610 2.530 4.690 2.387 2.099 2.463 0.431 8 0 "[ . 1]" 1
48 1 8 MET H 1 8 MET QG 2.870 . 3.740 2.451 2.209 3.708 . 0 0 "[ . 1]" 1
49 1 8 MET H 1 9 LEU H 3.670 2.570 4.770 2.706 2.636 2.897 . 0 0 "[ . 1]" 1
50 1 8 MET HA 1 8 MET QB 3.250 2.180 4.320 2.198 2.194 2.212 . 0 0 "[ . 1]" 1
51 1 8 MET HA 1 8 MET QG 2.990 2.090 3.890 3.266 2.818 3.323 . 0 0 "[ . 1]" 1
52 1 8 MET HA 1 9 LEU H 3.360 2.350 4.370 3.555 3.533 3.589 . 0 0 "[ . 1]" 1
53 1 8 MET HA 1 10 GLN H 4.050 2.840 5.260 4.409 4.289 4.612 . 0 0 "[ . 1]" 1
54 1 8 MET HA 1 11 GLY H 4.440 3.110 5.770 3.329 3.239 3.675 . 0 0 "[ . 1]" 1
55 1 8 MET QB 1 8 MET QG 2.720 . 3.540 2.106 2.088 2.108 . 0 0 "[ . 1]" 1
56 1 8 MET QB 1 9 LEU H 4.220 2.950 5.280 3.351 2.664 3.481 0.286 8 0 "[ . 1]" 1
57 1 8 MET QB 1 9 LEU QB 4.330 3.030 5.630 4.706 4.186 4.812 . 0 0 "[ . 1]" 1
58 1 8 MET QG 1 9 LEU HG 4.540 3.320 5.900 5.325 5.287 5.398 . 0 0 "[ . 1]" 1
59 1 8 MET QG 1 12 PHE QD 4.550 3.180 5.920 4.004 3.884 4.218 . 0 0 "[ . 1]" 1
60 1 8 MET QG 1 12 PHE QE 4.550 3.180 5.920 2.305 2.118 2.548 1.062 4 10 [***+**-***] 1
61 1 9 LEU H 1 9 LEU HA 2.770 . 3.600 2.852 2.841 2.877 . 0 0 "[ . 1]" 1
62 1 9 LEU H 1 9 LEU QB 2.880 . 3.400 2.165 2.150 2.181 . 0 0 "[ . 1]" 1
63 1 9 LEU H 1 9 LEU QD 3.770 2.640 4.900 3.734 3.718 3.748 . 0 0 "[ . 1]" 1
64 1 9 LEU H 1 9 LEU HG 3.110 2.180 4.040 4.230 4.199 4.266 0.226 5 0 "[ . 1]" 1
65 1 9 LEU H 1 10 GLN H 3.150 2.210 3.990 2.700 2.624 2.733 . 0 0 "[ . 1]" 1
66 1 9 LEU HA 1 9 LEU QB 2.570 2.200 2.900 2.277 2.267 2.288 . 0 0 "[ . 1]" 1
67 1 9 LEU HA 1 9 LEU QD 4.000 2.800 5.200 2.295 2.226 2.367 0.574 3 4 "[ + * - *]" 1
68 1 9 LEU HA 1 9 LEU HG 2.940 2.060 3.820 3.164 3.081 3.222 . 0 0 "[ . 1]" 1
69 1 9 LEU HA 1 10 GLN H 3.550 2.480 4.620 3.566 3.557 3.580 . 0 0 "[ . 1]" 1
70 1 9 LEU HA 1 12 PHE H 3.440 2.410 4.470 3.450 3.404 3.560 . 0 0 "[ . 1]" 1
71 1 9 LEU HA 1 12 PHE QB 4.240 2.970 5.510 3.435 3.347 3.656 . 0 0 "[ . 1]" 1
72 1 9 LEU HA 1 12 PHE QE 3.630 . 6.630 2.799 2.477 2.955 . 0 0 "[ . 1]" 1
73 1 9 LEU QB 1 10 GLN QE 5.000 3.500 6.500 2.923 2.812 3.062 0.688 3 9 "[*-+**** **]" 1
74 1 9 LEU HB3 1 10 GLN HB2 3.860 2.700 5.020 5.064 5.006 5.114 0.094 8 0 "[ . 1]" 1
75 1 9 LEU QD 1 10 GLN QE 3.330 3.180 4.330 2.160 2.071 2.274 1.109 9 10 [***-****+*] 1
76 1 9 LEU QD 1 12 PHE QD 3.500 . 6.500 2.643 2.240 2.820 . 0 0 "[ . 1]" 1
77 1 9 LEU QD 1 12 PHE HD2 3.220 2.120 4.320 2.646 2.242 2.826 . 0 0 "[ . 1]" 1
78 1 9 LEU QD 1 12 PHE QE 4.440 . 7.440 3.990 3.577 4.160 . 0 0 "[ . 1]" 1
79 1 9 LEU HG 1 10 GLN H 3.720 2.600 4.840 3.183 3.099 3.244 . 0 0 "[ . 1]" 1
80 1 9 LEU HG 1 12 PHE H 4.920 3.440 6.400 4.820 4.760 4.859 . 0 0 "[ . 1]" 1
81 1 9 LEU HG 1 12 PHE QD 4.550 . 7.550 4.579 4.306 4.708 . 0 0 "[ . 1]" 1
82 1 9 LEU HG 1 12 PHE QE 4.550 . 7.550 5.802 5.467 5.961 . 0 0 "[ . 1]" 1
83 1 10 GLN H 1 10 GLN HA 2.500 . 3.250 2.867 2.857 2.877 . 0 0 "[ . 1]" 1
84 1 10 GLN H 1 10 GLN QB 2.870 2.010 3.610 2.456 2.442 2.491 . 0 0 "[ . 1]" 1
85 1 10 GLN H 1 10 GLN HG2 3.050 2.140 3.960 2.246 2.147 2.326 . 0 0 "[ . 1]" 1
86 1 10 GLN H 1 12 PHE HB2 4.420 3.090 5.750 5.809 5.763 5.896 0.146 8 0 "[ . 1]" 1
87 1 10 GLN H 1 12 PHE QE 4.150 . 7.150 5.636 5.522 5.757 . 0 0 "[ . 1]" 1
88 1 10 GLN HA 1 10 GLN QB 2.860 . 3.720 2.388 2.373 2.398 . 0 0 "[ . 1]" 1
89 1 10 GLN HA 1 10 GLN QG 3.140 2.200 4.080 2.978 2.930 2.998 . 0 0 "[ . 1]" 1
90 1 10 GLN HA 1 12 PHE H 3.620 2.530 4.710 4.086 3.930 4.130 . 0 0 "[ . 1]" 1
91 1 10 GLN HA 1 13 ALA H 3.440 2.410 4.470 3.196 3.144 3.291 . 0 0 "[ . 1]" 1
92 1 10 GLN HA 1 13 ALA MB 4.000 2.800 5.200 2.269 2.169 2.466 0.631 10 8 "[-* *.****+]" 1
93 1 10 GLN QB 1 10 GLN QE 4.090 3.250 5.320 3.474 3.415 3.510 . 0 0 "[ . 1]" 1
94 1 10 GLN QB 1 10 GLN QG 3.020 2.110 3.740 2.007 1.998 2.019 0.112 9 0 "[ . 1]" 1
95 1 10 GLN QB 1 11 GLY QA 3.790 2.650 4.930 3.715 3.709 3.723 . 0 0 "[ . 1]" 1
96 1 10 GLN QB 1 12 PHE H 4.460 3.120 5.800 4.687 4.626 4.724 . 0 0 "[ . 1]" 1
97 1 10 GLN QE 1 10 GLN QG 3.860 2.700 4.970 2.241 2.223 2.267 0.477 2 0 "[ . 1]" 1
98 1 10 GLN HG2 1 12 PHE H 4.630 3.240 6.020 6.100 6.019 6.146 0.126 6 0 "[ . 1]" 1
99 1 11 GLY H 1 11 GLY QA 2.800 . 3.640 2.251 2.246 2.254 . 0 0 "[ . 1]" 1
100 1 11 GLY H 1 12 PHE H 3.320 2.320 4.320 2.601 2.581 2.653 . 0 0 "[ . 1]" 1
101 1 11 GLY H 1 12 PHE QD 4.000 . 7.000 4.678 4.655 4.714 . 0 0 "[ . 1]" 1
102 1 11 GLY H 1 12 PHE QE 3.790 . 6.790 5.042 5.000 5.092 . 0 0 "[ . 1]" 1
103 1 11 GLY H 1 12 PHE HZ 4.220 2.950 5.490 5.854 5.793 5.922 0.432 9 0 "[ . 1]" 1
104 1 11 GLY H 1 13 ALA H 3.000 . 4.000 4.045 3.999 4.118 0.118 3 0 "[ . 1]" 1
105 1 11 GLY QA 1 12 PHE H 3.070 2.150 3.990 2.821 2.791 2.853 . 0 0 "[ . 1]" 1
106 1 11 GLY QA 1 12 PHE QD 5.570 2.570 8.570 3.869 3.835 3.920 . 0 0 "[ . 1]" 1
107 1 11 GLY QA 1 12 PHE HE1 4.100 2.700 5.500 4.423 4.372 4.516 . 0 0 "[ . 1]" 1
108 1 11 GLY QA 1 13 ALA H 4.440 3.220 5.660 4.122 4.070 4.158 . 0 0 "[ . 1]" 1
109 1 11 GLY QA 1 14 VAL H 3.440 2.410 4.470 3.566 3.515 3.633 . 0 0 "[ . 1]" 1
110 1 11 GLY QA 1 14 VAL HB 3.960 2.770 5.150 4.040 3.908 4.470 . 0 0 "[ . 1]" 1
111 1 11 GLY QA 1 14 VAL QG 3.520 2.460 4.580 1.973 1.854 2.024 0.606 3 3 "[ + * - 1]" 1
112 1 11 GLY HA2 1 13 ALA MB 4.040 2.830 5.250 4.996 4.934 5.039 . 0 0 "[ . 1]" 1
113 1 12 PHE H 1 12 PHE HA 3.670 2.570 4.770 2.937 2.925 2.943 . 0 0 "[ . 1]" 1
114 1 12 PHE H 1 12 PHE QB 3.330 2.330 4.330 2.682 2.652 2.701 . 0 0 "[ . 1]" 1
115 1 12 PHE H 1 12 PHE QD 4.140 . 7.140 2.991 2.953 3.025 . 0 0 "[ . 1]" 1
116 1 12 PHE H 1 12 PHE QE 3.820 . 6.820 4.167 4.110 4.219 . 0 0 "[ . 1]" 1
117 1 12 PHE H 1 13 ALA H 2.770 . 3.600 2.377 2.353 2.435 . 0 0 "[ . 1]" 1
118 1 12 PHE H 1 13 ALA MB 3.710 2.600 4.820 4.054 4.027 4.112 . 0 0 "[ . 1]" 1
119 1 12 PHE HA 1 12 PHE QB 3.610 2.530 4.690 2.289 2.282 2.296 0.248 10 0 "[ . 1]" 1
120 1 12 PHE HA 1 12 PHE QE 3.600 . 6.600 4.546 4.504 4.579 . 0 0 "[ . 1]" 1
121 1 12 PHE HA 1 13 ALA H 3.270 2.290 4.250 3.538 3.533 3.542 . 0 0 "[ . 1]" 1
122 1 12 PHE HA 1 15 ALA H 3.440 2.410 4.470 3.431 3.242 3.582 . 0 0 "[ . 1]" 1
123 1 12 PHE HA 1 15 ALA MB 4.050 2.840 5.260 2.505 2.216 2.755 0.624 9 2 "[ - +1]" 1
124 1 12 PHE QB 1 13 ALA H 3.660 2.560 4.760 2.630 2.601 2.661 . 0 0 "[ . 1]" 1
125 1 12 PHE QB 1 13 ALA HA 3.720 2.600 4.840 3.895 3.874 3.920 . 0 0 "[ . 1]" 1
126 1 12 PHE QD 1 13 ALA H 5.000 . 8.000 4.132 4.074 4.189 . 0 0 "[ . 1]" 1
127 1 12 PHE QD 1 13 ALA MB 4.550 . 7.550 5.051 4.969 5.155 . 0 0 "[ . 1]" 1
128 1 12 PHE QE 1 13 ALA H 3.920 . 6.920 5.849 5.796 5.907 . 0 0 "[ . 1]" 1
129 1 12 PHE HE1 1 15 ALA MB 3.560 . 7.560 5.566 5.174 5.827 . 0 0 "[ . 1]" 1
130 1 13 ALA H 1 13 ALA HA 2.880 2.060 3.740 2.872 2.864 2.892 . 0 0 "[ . 1]" 1
131 1 13 ALA H 1 14 VAL H 3.710 2.720 4.820 2.696 2.663 2.718 0.057 3 0 "[ . 1]" 1
132 1 13 ALA HA 1 13 ALA MB 2.910 2.040 3.780 2.152 2.150 2.153 . 0 0 "[ . 1]" 1
133 1 13 ALA HA 1 14 VAL H 2.890 2.020 3.760 3.579 3.566 3.585 . 0 0 "[ . 1]" 1
134 1 13 ALA HA 1 16 VAL H 3.440 2.410 4.470 3.810 3.647 3.939 . 0 0 "[ . 1]" 1
135 1 13 ALA HA 1 16 VAL HB 3.250 2.500 4.400 4.115 3.904 4.306 . 0 0 "[ . 1]" 1
136 1 13 ALA MB 1 14 VAL H 3.110 2.180 4.040 2.436 2.374 2.491 . 0 0 "[ . 1]" 1
137 1 14 VAL H 1 14 VAL HA 3.390 2.370 4.410 2.893 2.865 2.917 . 0 0 "[ . 1]" 1
138 1 14 VAL H 1 14 VAL HB 3.120 2.180 4.060 2.677 2.502 3.637 . 0 0 "[ . 1]" 1
139 1 14 VAL H 1 14 VAL QG 2.940 2.060 3.820 2.019 1.891 2.119 0.169 3 0 "[ . 1]" 1
140 1 14 VAL H 1 15 ALA H 3.450 2.420 4.480 2.595 2.489 2.677 . 0 0 "[ . 1]" 1
141 1 14 VAL HA 1 14 VAL QG 2.530 . 3.290 2.249 2.189 2.273 . 0 0 "[ . 1]" 1
142 1 14 VAL HA 1 15 ALA H 2.780 . 3.610 3.554 3.544 3.564 . 0 0 "[ . 1]" 1
143 1 14 VAL HA 1 17 LYS H 3.440 2.410 4.470 3.591 3.494 3.763 . 0 0 "[ . 1]" 1
144 1 14 VAL HA 1 17 LYS QB 3.500 2.500 4.400 2.684 2.423 2.855 0.077 1 0 "[ . 1]" 1
145 1 14 VAL QG 1 15 ALA H 2.830 . 3.680 2.026 1.973 2.063 0.007 8 0 "[ . 1]" 1
146 1 14 VAL QG 1 15 ALA MB 3.570 2.500 4.640 2.869 2.760 2.901 . 0 0 "[ . 1]" 1
147 1 15 ALA H 1 15 ALA HA 2.770 . 3.600 2.882 2.871 2.897 . 0 0 "[ . 1]" 1
148 1 15 ALA H 1 15 ALA MB 2.740 . 3.560 2.241 2.192 2.260 . 0 0 "[ . 1]" 1
149 1 15 ALA H 1 16 VAL H 3.150 2.210 4.090 2.709 2.654 2.752 . 0 0 "[ . 1]" 1
150 1 15 ALA HA 1 15 ALA MB 2.610 . 3.390 2.143 2.129 2.148 . 0 0 "[ . 1]" 1
151 1 15 ALA HA 1 16 VAL H 2.660 . 3.460 3.582 3.577 3.586 0.126 3 0 "[ . 1]" 1
152 1 15 ALA HA 1 18 MET H 2.810 . 3.650 3.529 3.314 3.760 0.110 2 0 "[ . 1]" 1
153 1 15 ALA HA 1 20 ALA MB 5.000 4.000 7.000 4.038 2.901 5.362 1.099 5 3 "[ -+* 1]" 1
154 1 15 ALA MB 1 16 VAL HA 3.200 2.150 4.250 3.777 3.726 3.799 . 0 0 "[ . 1]" 1
155 1 16 VAL H 1 16 VAL HA 3.320 2.320 4.320 2.861 2.840 2.886 . 0 0 "[ . 1]" 1
156 1 16 VAL H 1 16 VAL HB 2.890 2.020 3.760 2.448 2.378 2.520 . 0 0 "[ . 1]" 1
157 1 16 VAL H 1 16 VAL QG 2.780 . 3.610 2.250 2.133 2.364 . 0 0 "[ . 1]" 1
158 1 16 VAL H 1 17 LYS H 2.880 2.020 3.740 2.658 2.591 2.714 . 0 0 "[ . 1]" 1
159 1 16 VAL HA 1 16 VAL HB 2.880 2.020 3.740 2.545 2.523 2.576 . 0 0 "[ . 1]" 1
160 1 16 VAL HA 1 16 VAL QG 4.000 2.800 5.200 2.221 2.176 2.252 0.624 9 10 [******-*+*] 1
161 1 16 VAL HA 1 17 LYS H 2.710 . 3.520 3.523 3.477 3.535 0.015 6 0 "[ . 1]" 1
162 1 16 VAL HA 1 17 LYS QB 4.300 3.010 5.590 5.207 5.179 5.218 . 0 0 "[ . 1]" 1
163 1 16 VAL HA 1 19 GLY H 3.440 2.410 4.470 3.957 3.350 4.606 0.136 5 0 "[ . 1]" 1
164 1 16 VAL HA 1 20 ALA H 5.000 4.000 7.000 4.149 3.670 4.858 0.330 7 0 "[ . 1]" 1
165 1 16 VAL HA 1 20 ALA MB 5.000 4.000 7.000 4.892 2.221 6.391 1.779 7 2 "[ . +- 1]" 1
166 1 16 VAL QG 1 17 LYS H 3.020 2.110 3.930 2.162 2.095 2.351 0.015 9 0 "[ . 1]" 1
167 1 16 VAL QG 1 17 LYS HA 3.650 2.440 4.860 3.057 3.017 3.142 . 0 0 "[ . 1]" 1
168 1 17 LYS H 1 17 LYS HA 2.700 . 3.530 2.911 2.873 2.949 . 0 0 "[ . 1]" 1
169 1 17 LYS H 1 17 LYS QB 3.140 2.200 4.080 2.268 2.186 2.300 0.014 8 0 "[ . 1]" 1
170 1 17 LYS H 1 17 LYS QG 3.530 2.470 4.590 4.007 3.942 4.048 . 0 0 "[ . 1]" 1
171 1 17 LYS H 1 18 MET H 3.660 2.560 4.760 2.543 2.453 2.613 0.107 5 0 "[ . 1]" 1
172 1 17 LYS HA 1 17 LYS QB 2.950 2.060 3.840 2.419 2.352 2.533 . 0 0 "[ . 1]" 1
173 1 17 LYS HA 1 17 LYS QG 3.340 2.340 4.340 2.300 1.934 2.921 0.406 8 0 "[ . 1]" 1
174 1 17 LYS HA 1 18 MET H 2.780 . 3.610 3.566 3.542 3.591 . 0 0 "[ . 1]" 1
175 1 17 LYS HA 1 18 MET QB 4.840 3.390 6.290 5.430 5.331 5.506 . 0 0 "[ . 1]" 1
176 1 18 MET H 1 18 MET QB 3.470 2.430 4.510 2.264 2.121 2.395 0.309 3 0 "[ . 1]" 1
177 1 18 MET H 1 18 MET QG 3.060 2.140 3.980 2.726 2.423 3.168 . 0 0 "[ . 1]" 1
178 1 18 MET H 1 20 ALA H 4.490 3.240 5.740 5.069 4.203 5.864 0.124 8 0 "[ . 1]" 1
179 1 18 MET HA 1 18 MET QB 3.670 2.570 4.770 2.458 2.394 2.528 0.176 9 0 "[ . 1]" 1
180 1 18 MET HA 1 18 MET QG 3.210 2.250 4.170 2.398 2.146 2.614 0.104 8 0 "[ . 1]" 1
181 1 18 MET HA 1 19 GLY H 2.820 . 3.670 3.585 3.544 3.603 . 0 0 "[ . 1]" 1
182 1 18 MET QB 1 18 MET QG 3.150 2.180 4.120 2.067 2.038 2.109 0.142 4 0 "[ . 1]" 1
183 1 19 GLY H 1 20 ALA H 3.350 2.350 4.350 2.823 2.258 3.851 0.092 2 0 "[ . 1]" 1
184 1 19 GLY QA 1 20 ALA H 2.640 . 3.430 2.437 2.161 2.710 . 0 0 "[ . 1]" 1
185 1 20 ALA H 1 20 ALA MB 2.720 . 3.540 2.516 2.199 2.903 . 0 0 "[ . 1]" 1
186 1 20 ALA HA 1 20 ALA MB 3.040 2.130 3.950 2.140 2.117 2.153 0.013 1 0 "[ . 1]" 1
187 1 20 ALA HA 1 21 THR H 2.770 . 3.600 2.565 2.188 3.601 0.001 1 0 "[ . 1]" 1
188 1 20 ALA MB 1 24 ASP QB 3.270 2.290 4.250 2.678 2.096 3.137 0.194 4 0 "[ . 1]" 1
189 1 21 THR H 1 21 THR HA 2.770 . 3.800 2.932 2.855 2.996 . 0 0 "[ . 1]" 1
190 1 21 THR H 1 21 THR HB 3.580 2.510 4.650 3.206 2.556 3.828 . 0 0 "[ . 1]" 1
191 1 21 THR H 1 21 THR HG1 3.650 2.560 4.740 3.738 2.561 4.799 0.059 1 0 "[ . 1]" 1
192 1 21 THR H 1 22 LYS H 3.420 2.390 4.450 2.780 2.246 4.297 0.144 6 0 "[ . 1]" 1
193 1 21 THR HA 1 21 THR HG1 3.330 . 5.330 3.577 2.682 4.067 . 0 0 "[ . 1]" 1
194 1 21 THR HA 1 22 LYS H 3.550 2.480 4.620 3.500 2.886 3.596 . 0 0 "[ . 1]" 1
195 1 21 THR HA 1 23 ALA H 4.440 3.110 5.770 4.817 4.035 5.729 . 0 0 "[ . 1]" 1
196 1 21 THR HB 1 21 THR HG1 3.150 2.210 4.090 2.264 2.108 2.791 0.102 1 0 "[ . 1]" 1
197 1 21 THR HB 1 22 LYS H 3.880 2.720 5.040 3.392 2.660 4.228 0.060 2 0 "[ . 1]" 1
198 1 21 THR HG1 1 22 LYS H 4.030 2.820 5.240 3.629 2.649 4.968 0.171 6 0 "[ . 1]" 1
199 1 22 LYS H 1 22 LYS QB 2.820 . 3.670 2.600 2.107 3.458 . 0 0 "[ . 1]" 1
200 1 22 LYS HA 1 23 ALA H 2.470 . 3.210 3.289 2.546 3.576 0.366 4 0 "[ . 1]" 1
201 1 23 ALA H 1 23 ALA HA 2.770 . 3.600 2.936 2.846 2.995 . 0 0 "[ . 1]" 1
202 1 23 ALA H 1 23 ALA MB 3.320 2.320 4.320 2.606 2.191 2.897 0.129 2 0 "[ . 1]" 1
203 1 23 ALA H 1 24 ASP H 4.910 3.440 6.380 3.674 3.063 4.400 0.377 2 0 "[ . 1]" 1
204 1 23 ALA HA 1 23 ALA MB 2.550 2.200 2.900 2.145 2.131 2.156 0.069 10 0 "[ . 1]" 1
205 1 24 ASP H 1 24 ASP HA 3.790 2.650 4.930 2.948 2.899 2.990 . 0 0 "[ . 1]" 1
206 1 24 ASP H 1 24 ASP QB 3.540 2.480 4.600 2.591 2.298 3.266 0.182 3 0 "[ . 1]" 1
207 1 24 ASP HA 1 24 ASP QB 3.790 2.650 4.930 2.394 2.208 2.548 0.442 7 0 "[ . 1]" 1
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