NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
567801 |
2m1j   |
18865 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m1j
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 378
_Distance_constraint_stats_list.Viol_count 1121
_Distance_constraint_stats_list.Viol_total 1917.237
_Distance_constraint_stats_list.Viol_max 0.318
_Distance_constraint_stats_list.Viol_rms 0.0401
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0127
_Distance_constraint_stats_list.Viol_average_violations_only 0.0855
_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 MET 0.152 0.152 8 0 "[ . 1 . 2]"
1 2 ARG 1.351 0.152 8 0 "[ . 1 . 2]"
1 3 LYS 3.509 0.270 20 0 "[ . 1 . 2]"
1 4 HIS 4.885 0.270 20 0 "[ . 1 . 2]"
1 5 LEU 0.852 0.075 4 0 "[ . 1 . 2]"
1 6 GLY 3.909 0.199 7 0 "[ . 1 . 2]"
1 7 GLY 2.480 0.199 7 0 "[ . 1 . 2]"
1 8 CYS 2.943 0.174 6 0 "[ . 1 . 2]"
1 9 TRP 10.000 0.219 14 0 "[ . 1 . 2]"
1 10 LEU 5.341 0.214 13 0 "[ . 1 . 2]"
1 11 ALA 0.899 0.088 10 0 "[ . 1 . 2]"
1 12 ILE 2.286 0.214 13 0 "[ . 1 . 2]"
1 13 VAL 2.034 0.119 20 0 "[ . 1 . 2]"
1 14 CYS 10.033 0.236 7 0 "[ . 1 . 2]"
1 15 VAL 10.421 0.236 7 0 "[ . 1 . 2]"
1 16 LEU 6.791 0.243 7 0 "[ . 1 . 2]"
1 17 LEU 15.776 0.277 13 0 "[ . 1 . 2]"
1 18 PHE 9.675 0.165 11 0 "[ . 1 . 2]"
1 19 SER 3.648 0.258 9 0 "[ . 1 . 2]"
1 20 GLN 9.107 0.243 7 0 "[ . 1 . 2]"
1 21 LEU 8.575 0.212 11 0 "[ . 1 . 2]"
1 22 SER 8.566 0.305 11 0 "[ . 1 . 2]"
1 23 SER 2.079 0.141 3 0 "[ . 1 . 2]"
1 24 VAL 14.229 0.318 19 0 "[ . 1 . 2]"
1 25 LYS 6.901 0.167 17 0 "[ . 1 . 2]"
1 26 ALA 6.059 0.258 1 0 "[ . 1 . 2]"
1 27 ARG 1.328 0.244 15 0 "[ . 1 . 2]"
1 28 GLY 4.138 0.305 11 0 "[ . 1 . 2]"
1 29 ILE 5.081 0.301 15 0 "[ . 1 . 2]"
1 30 LYS 0.301 0.301 15 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 MET HA 1 2 ARG H . . 3.370 2.288 2.113 3.522 0.152 8 0 "[ . 1 . 2]" 1
2 1 1 MET QB 1 2 ARG H . . 4.440 3.368 2.251 3.932 . 0 0 "[ . 1 . 2]" 1
3 1 2 ARG H 1 2 ARG HB2 . . 4.040 2.730 2.329 3.983 . 0 0 "[ . 1 . 2]" 1
4 1 2 ARG H 1 2 ARG QG . . 4.540 3.308 2.137 4.171 . 0 0 "[ . 1 . 2]" 1
5 1 2 ARG H 1 3 LYS H . . 5.180 4.519 4.269 4.701 . 0 0 "[ . 1 . 2]" 1
6 1 2 ARG HA 1 2 ARG HE . . 5.250 4.659 2.813 5.328 0.078 10 0 "[ . 1 . 2]" 1
7 1 2 ARG HA 1 3 LYS H . . 2.860 2.204 2.072 2.886 0.026 17 0 "[ . 1 . 2]" 1
8 1 2 ARG HB2 1 3 LYS H . . 4.240 3.906 2.711 4.362 0.122 18 0 "[ . 1 . 2]" 1
9 1 2 ARG QD 1 2 ARG HE . . 2.400 2.373 2.215 2.518 0.118 18 0 "[ . 1 . 2]" 1
10 1 2 ARG QG 1 4 HIS HB2 . . 5.170 4.205 2.467 5.226 0.056 6 0 "[ . 1 . 2]" 1
11 1 3 LYS H 1 3 LYS QB . . 3.520 2.468 2.073 3.144 . 0 0 "[ . 1 . 2]" 1
12 1 3 LYS H 1 3 LYS QD . . 4.600 4.395 3.751 4.648 0.048 6 0 "[ . 1 . 2]" 1
13 1 3 LYS H 1 3 LYS QG . . 5.090 3.250 2.067 4.570 . 0 0 "[ . 1 . 2]" 1
14 1 3 LYS HA 1 4 HIS H . . 3.170 3.196 2.141 3.440 0.270 20 0 "[ . 1 . 2]" 1
15 1 3 LYS HA 1 5 LEU MD2 . . 5.500 4.456 3.382 5.532 0.032 7 0 "[ . 1 . 2]" 1
16 1 3 LYS QB 1 3 LYS QE . . 3.060 2.130 1.981 2.258 . 0 0 "[ . 1 . 2]" 1
17 1 3 LYS QB 1 4 HIS H . . 4.420 3.350 2.439 4.100 . 0 0 "[ . 1 . 2]" 1
18 1 3 LYS QB 1 4 HIS HA . . 5.500 4.590 4.265 5.356 . 0 0 "[ . 1 . 2]" 1
19 1 3 LYS QB 1 4 HIS HD2 . . 5.500 4.375 3.165 5.509 0.009 6 0 "[ . 1 . 2]" 1
20 1 3 LYS QD 1 4 HIS HD2 . . 5.270 4.428 3.001 5.370 0.100 17 0 "[ . 1 . 2]" 1
21 1 4 HIS H 1 4 HIS HB2 . . 3.890 2.638 2.474 3.533 . 0 0 "[ . 1 . 2]" 1
22 1 4 HIS H 1 4 HIS HD2 . . 5.500 3.948 2.768 4.960 . 0 0 "[ . 1 . 2]" 1
23 1 4 HIS H 1 5 LEU MD2 . . 5.500 4.405 3.162 4.939 . 0 0 "[ . 1 . 2]" 1
24 1 4 HIS HA 1 4 HIS HD2 . . 5.070 2.505 2.251 3.275 . 0 0 "[ . 1 . 2]" 1
25 1 4 HIS HA 1 5 LEU H . . 3.060 2.324 2.118 2.525 . 0 0 "[ . 1 . 2]" 1
26 1 4 HIS HA 1 5 LEU QB . . 4.770 4.255 3.797 4.773 0.003 20 0 "[ . 1 . 2]" 1
27 1 4 HIS HA 1 5 LEU HG . . 5.500 4.586 4.052 4.846 . 0 0 "[ . 1 . 2]" 1
28 1 4 HIS HD2 1 9 TRP HA . . 5.500 5.586 5.528 5.695 0.195 14 0 "[ . 1 . 2]" 1
29 1 4 HIS HD2 1 9 TRP HE1 . . 5.500 4.775 4.243 5.352 . 0 0 "[ . 1 . 2]" 1
30 1 4 HIS HD2 1 9 TRP HH2 . . 5.500 3.879 3.566 4.528 . 0 0 "[ . 1 . 2]" 1
31 1 4 HIS HD2 1 9 TRP HZ3 . . 4.290 3.460 3.192 3.802 . 0 0 "[ . 1 . 2]" 1
32 1 5 LEU H 1 5 LEU QB . . 3.360 3.140 2.512 3.378 0.018 16 0 "[ . 1 . 2]" 1
33 1 5 LEU H 1 5 LEU MD1 . . 5.090 4.300 3.691 4.514 . 0 0 "[ . 1 . 2]" 1
34 1 5 LEU H 1 5 LEU MD2 . . 4.980 2.408 1.699 3.098 . 0 0 "[ . 1 . 2]" 1
35 1 5 LEU H 1 5 LEU HG . . 4.170 3.023 1.999 3.398 . 0 0 "[ . 1 . 2]" 1
36 1 5 LEU H 1 9 TRP HB2 . . 4.330 3.650 2.681 4.256 . 0 0 "[ . 1 . 2]" 1
37 1 5 LEU HA 1 5 LEU MD1 . . 4.500 4.066 3.967 4.110 . 0 0 "[ . 1 . 2]" 1
38 1 5 LEU HA 1 5 LEU MD2 . . 3.830 3.772 3.671 3.854 0.024 20 0 "[ . 1 . 2]" 1
39 1 5 LEU HA 1 5 LEU HG . . 4.150 3.751 3.665 3.847 . 0 0 "[ . 1 . 2]" 1
40 1 5 LEU QB 1 6 GLY H . . 4.280 2.019 1.920 2.173 . 0 0 "[ . 1 . 2]" 1
41 1 5 LEU QB 1 6 GLY HA2 . . 5.100 4.638 4.585 4.704 . 0 0 "[ . 1 . 2]" 1
42 1 5 LEU QB 1 7 GLY H . . 5.480 4.125 3.209 5.371 . 0 0 "[ . 1 . 2]" 1
43 1 5 LEU QB 1 9 TRP HB2 . . 5.410 4.869 4.393 5.108 . 0 0 "[ . 1 . 2]" 1
44 1 5 LEU QB 1 9 TRP HB3 . . 5.070 4.355 4.094 4.494 . 0 0 "[ . 1 . 2]" 1
45 1 5 LEU QB 1 9 TRP HD1 . . 4.920 4.747 4.551 4.972 0.052 2 0 "[ . 1 . 2]" 1
46 1 5 LEU MD1 1 6 GLY H . . 5.030 2.483 2.032 3.177 . 0 0 "[ . 1 . 2]" 1
47 1 5 LEU MD1 1 6 GLY HA3 . . 5.500 4.597 4.023 5.423 . 0 0 "[ . 1 . 2]" 1
48 1 5 LEU MD1 1 7 GLY H . . 5.070 3.169 2.021 4.693 . 0 0 "[ . 1 . 2]" 1
49 1 5 LEU MD1 1 9 TRP H . . 5.500 3.527 2.448 3.969 . 0 0 "[ . 1 . 2]" 1
50 1 5 LEU MD1 1 9 TRP HA . . 5.460 5.399 4.577 5.535 0.075 4 0 "[ . 1 . 2]" 1
51 1 5 LEU MD1 1 9 TRP HB2 . . 5.500 4.062 3.560 4.300 . 0 0 "[ . 1 . 2]" 1
52 1 5 LEU MD1 1 9 TRP HB3 . . 5.500 3.573 2.939 3.729 . 0 0 "[ . 1 . 2]" 1
53 1 5 LEU MD1 1 9 TRP HD1 . . 5.040 4.872 4.295 5.074 0.034 16 0 "[ . 1 . 2]" 1
54 1 5 LEU MD2 1 6 GLY H . . 5.020 3.907 3.782 4.070 . 0 0 "[ . 1 . 2]" 1
55 1 5 LEU MD2 1 9 TRP HB2 . . 5.500 2.353 2.195 3.178 . 0 0 "[ . 1 . 2]" 1
56 1 5 LEU MD2 1 9 TRP HB3 . . 5.500 2.680 2.506 3.609 . 0 0 "[ . 1 . 2]" 1
57 1 5 LEU MD2 1 9 TRP HD1 . . 5.090 3.976 3.403 5.119 0.029 20 0 "[ . 1 . 2]" 1
58 1 5 LEU HG 1 6 GLY H . . 3.950 2.465 2.259 3.349 . 0 0 "[ . 1 . 2]" 1
59 1 5 LEU HG 1 7 GLY H . . 4.970 2.906 2.199 4.004 . 0 0 "[ . 1 . 2]" 1
60 1 5 LEU HG 1 9 TRP HB2 . . 5.410 3.292 2.532 3.447 . 0 0 "[ . 1 . 2]" 1
61 1 5 LEU HG 1 9 TRP HD1 . . 5.100 3.459 3.089 3.738 . 0 0 "[ . 1 . 2]" 1
62 1 6 GLY H 1 7 GLY HA2 . . 4.560 4.659 4.571 4.759 0.199 7 0 "[ . 1 . 2]" 1
63 1 6 GLY H 1 9 TRP HB2 . . 5.490 5.585 5.519 5.640 0.150 6 0 "[ . 1 . 2]" 1
64 1 6 GLY H 1 9 TRP HD1 . . 5.130 4.165 3.704 4.726 . 0 0 "[ . 1 . 2]" 1
65 1 6 GLY HA2 1 9 TRP HD1 . . 4.860 3.192 2.642 3.876 . 0 0 "[ . 1 . 2]" 1
66 1 6 GLY HA3 1 9 TRP HD1 . . 5.460 4.710 4.165 5.369 . 0 0 "[ . 1 . 2]" 1
67 1 6 GLY HA3 1 10 LEU MD1 . . 4.700 3.995 3.211 4.709 0.009 12 0 "[ . 1 . 2]" 1
68 1 7 GLY H 1 8 CYS H . . 4.440 4.097 3.781 4.316 . 0 0 "[ . 1 . 2]" 1
69 1 7 GLY H 1 9 TRP H . . 5.400 3.510 3.053 3.827 . 0 0 "[ . 1 . 2]" 1
70 1 7 GLY H 1 9 TRP HB2 . . 5.380 5.020 4.667 5.387 0.007 18 0 "[ . 1 . 2]" 1
71 1 7 GLY H 1 10 LEU HB3 . . 5.200 5.136 4.855 5.338 0.138 8 0 "[ . 1 . 2]" 1
72 1 7 GLY HA3 1 9 TRP H . . 4.360 3.575 3.146 3.839 . 0 0 "[ . 1 . 2]" 1
73 1 8 CYS H 1 8 CYS HB3 . . 4.130 3.545 3.498 3.596 . 0 0 "[ . 1 . 2]" 1
74 1 8 CYS H 1 9 TRP H . . 4.330 2.988 2.822 3.155 . 0 0 "[ . 1 . 2]" 1
75 1 8 CYS H 1 11 ALA MB . . 5.500 5.523 5.333 5.588 0.088 10 0 "[ . 1 . 2]" 1
76 1 8 CYS HA 1 11 ALA MB . . 4.430 3.201 2.928 3.270 . 0 0 "[ . 1 . 2]" 1
77 1 8 CYS HA 1 12 ILE MD . . 5.500 4.946 4.583 5.214 . 0 0 "[ . 1 . 2]" 1
78 1 8 CYS HB2 1 9 TRP H . . 4.970 3.193 2.892 3.541 . 0 0 "[ . 1 . 2]" 1
79 1 8 CYS HB2 1 11 ALA MB . . 5.340 5.231 4.740 5.389 0.049 17 0 "[ . 1 . 2]" 1
80 1 8 CYS HB2 1 12 ILE MD . . 5.500 5.335 4.766 5.545 0.045 3 0 "[ . 1 . 2]" 1
81 1 8 CYS HB3 1 9 TRP H . . 4.950 3.811 3.631 4.017 . 0 0 "[ . 1 . 2]" 1
82 1 8 CYS HB3 1 9 TRP HA . . 4.420 4.519 4.471 4.594 0.174 6 0 "[ . 1 . 2]" 1
83 1 8 CYS HB3 1 12 ILE MD . . 5.500 4.420 3.912 4.742 . 0 0 "[ . 1 . 2]" 1
84 1 9 TRP H 1 9 TRP HB2 . . 4.110 2.840 2.704 3.009 . 0 0 "[ . 1 . 2]" 1
85 1 9 TRP H 1 9 TRP HB3 . . 3.990 2.105 2.071 2.137 . 0 0 "[ . 1 . 2]" 1
86 1 9 TRP H 1 9 TRP HD1 . . 4.050 4.183 4.113 4.269 0.219 14 0 "[ . 1 . 2]" 1
87 1 9 TRP H 1 10 LEU H . . 4.600 2.800 2.581 2.892 . 0 0 "[ . 1 . 2]" 1
88 1 9 TRP H 1 12 ILE MD . . 5.500 4.489 4.158 4.750 . 0 0 "[ . 1 . 2]" 1
89 1 9 TRP HA 1 9 TRP HD1 . . 4.850 4.554 4.435 4.679 . 0 0 "[ . 1 . 2]" 1
90 1 9 TRP HA 1 12 ILE HB . . 4.370 4.050 3.776 4.373 0.003 3 0 "[ . 1 . 2]" 1
91 1 9 TRP HA 1 12 ILE MD . . 4.340 2.298 2.093 2.506 . 0 0 "[ . 1 . 2]" 1
92 1 9 TRP HB2 1 9 TRP HD1 . . 3.740 3.671 3.626 3.716 . 0 0 "[ . 1 . 2]" 1
93 1 9 TRP HB2 1 10 LEU H . . 4.830 4.239 4.161 4.318 . 0 0 "[ . 1 . 2]" 1
94 1 9 TRP HB2 1 12 ILE MD . . 5.500 4.008 3.760 4.230 . 0 0 "[ . 1 . 2]" 1
95 1 9 TRP HB3 1 9 TRP HD1 . . 3.630 2.447 2.391 2.497 . 0 0 "[ . 1 . 2]" 1
96 1 9 TRP HB3 1 10 LEU H . . 3.800 3.016 2.874 3.208 . 0 0 "[ . 1 . 2]" 1
97 1 9 TRP HB3 1 12 ILE MD . . 5.500 4.751 4.515 4.932 . 0 0 "[ . 1 . 2]" 1
98 1 9 TRP HD1 1 10 LEU H . . 5.500 3.249 2.992 3.485 . 0 0 "[ . 1 . 2]" 1
99 1 9 TRP HD1 1 10 LEU HA . . 4.380 3.680 3.166 4.137 . 0 0 "[ . 1 . 2]" 1
100 1 9 TRP HD1 1 10 LEU HG . . 5.500 3.972 2.431 5.575 0.075 4 0 "[ . 1 . 2]" 1
101 1 9 TRP HE1 1 13 VAL MG2 . . 5.500 2.930 2.545 3.478 . 0 0 "[ . 1 . 2]" 1
102 1 9 TRP HE3 1 12 ILE MG . . 5.180 4.121 3.944 4.382 . 0 0 "[ . 1 . 2]" 1
103 1 9 TRP HH2 1 12 ILE MD . . 5.500 5.339 5.025 5.523 0.023 13 0 "[ . 1 . 2]" 1
104 1 9 TRP HH2 1 12 ILE MG . . 4.610 3.627 3.168 4.134 . 0 0 "[ . 1 . 2]" 1
105 1 9 TRP HH2 1 13 VAL H . . 5.500 5.420 5.040 5.557 0.057 17 0 "[ . 1 . 2]" 1
106 1 9 TRP HH2 1 13 VAL MG2 . . 5.170 3.213 2.892 3.373 . 0 0 "[ . 1 . 2]" 1
107 1 9 TRP HZ2 1 13 VAL MG2 . . 5.500 2.461 2.292 2.704 . 0 0 "[ . 1 . 2]" 1
108 1 9 TRP HZ3 1 12 ILE HB . . 4.790 3.424 3.100 4.019 . 0 0 "[ . 1 . 2]" 1
109 1 9 TRP HZ3 1 12 ILE MD . . 4.920 3.651 3.209 3.973 . 0 0 "[ . 1 . 2]" 1
110 1 9 TRP HZ3 1 12 ILE HG12 . . 5.440 4.157 3.539 5.152 . 0 0 "[ . 1 . 2]" 1
111 1 9 TRP HZ3 1 12 ILE MG . . 4.320 2.863 2.508 3.484 . 0 0 "[ . 1 . 2]" 1
112 1 9 TRP HZ3 1 13 VAL MG2 . . 4.380 4.290 3.868 4.421 0.041 14 0 "[ . 1 . 2]" 1
113 1 10 LEU H 1 10 LEU HB3 . . 4.090 3.039 2.236 3.627 . 0 0 "[ . 1 . 2]" 1
114 1 10 LEU H 1 10 LEU MD1 . . 5.500 3.778 3.450 4.169 . 0 0 "[ . 1 . 2]" 1
115 1 10 LEU H 1 10 LEU HG . . 4.140 3.178 2.118 4.337 0.197 4 0 "[ . 1 . 2]" 1
116 1 10 LEU H 1 11 ALA H . . 4.110 2.707 2.617 2.807 . 0 0 "[ . 1 . 2]" 1
117 1 10 LEU H 1 11 ALA MB . . 5.500 4.307 4.217 4.450 . 0 0 "[ . 1 . 2]" 1
118 1 10 LEU HA 1 10 LEU HG . . 3.570 3.004 2.278 3.250 . 0 0 "[ . 1 . 2]" 1
119 1 10 LEU HA 1 12 ILE H . . 4.380 3.643 3.373 4.050 . 0 0 "[ . 1 . 2]" 1
120 1 10 LEU HA 1 13 VAL H . . 4.260 2.990 2.700 3.316 . 0 0 "[ . 1 . 2]" 1
121 1 10 LEU HA 1 13 VAL HB . . 3.900 3.012 2.568 3.600 . 0 0 "[ . 1 . 2]" 1
122 1 10 LEU HA 1 13 VAL MG2 . . 3.980 2.443 2.327 2.811 . 0 0 "[ . 1 . 2]" 1
123 1 10 LEU HA 1 14 CYS H . . 4.400 3.944 3.768 4.146 . 0 0 "[ . 1 . 2]" 1
124 1 10 LEU HB2 1 12 ILE H . . 5.240 5.337 5.239 5.454 0.214 13 0 "[ . 1 . 2]" 1
125 1 10 LEU HB2 1 13 VAL HB . . 5.340 5.146 4.679 5.369 0.029 20 0 "[ . 1 . 2]" 1
126 1 10 LEU HB3 1 11 ALA H . . 4.400 3.644 2.983 4.215 . 0 0 "[ . 1 . 2]" 1
127 1 10 LEU HB3 1 14 CYS HG . . 5.170 3.361 2.600 4.444 . 0 0 "[ . 1 . 2]" 1
128 1 10 LEU HG 1 14 CYS HG . . 5.470 4.275 2.172 5.620 0.150 10 0 "[ . 1 . 2]" 1
129 1 11 ALA HA 1 12 ILE MD . . 5.500 4.776 4.500 5.533 0.033 17 0 "[ . 1 . 2]" 1
130 1 11 ALA HA 1 14 CYS H . . 4.430 3.494 3.179 3.671 . 0 0 "[ . 1 . 2]" 1
131 1 11 ALA HA 1 14 CYS HB2 . . 4.580 2.464 2.180 2.899 . 0 0 "[ . 1 . 2]" 1
132 1 11 ALA HA 1 14 CYS HB3 . . 4.430 3.926 3.661 4.448 0.018 16 0 "[ . 1 . 2]" 1
133 1 11 ALA HA 1 15 VAL MG1 . . 5.210 4.742 4.476 5.061 . 0 0 "[ . 1 . 2]" 1
134 1 11 ALA MB 1 12 ILE H . . 4.630 2.924 2.637 3.162 . 0 0 "[ . 1 . 2]" 1
135 1 11 ALA MB 1 12 ILE HA . . 5.500 4.123 3.980 4.276 . 0 0 "[ . 1 . 2]" 1
136 1 11 ALA MB 1 12 ILE HB . . 5.500 4.782 4.503 4.967 . 0 0 "[ . 1 . 2]" 1
137 1 11 ALA MB 1 12 ILE MD . . 4.910 2.826 2.464 3.457 . 0 0 "[ . 1 . 2]" 1
138 1 11 ALA MB 1 13 VAL H . . 5.500 4.729 4.575 4.855 . 0 0 "[ . 1 . 2]" 1
139 1 11 ALA MB 1 14 CYS HG . . 5.500 4.553 4.154 4.762 . 0 0 "[ . 1 . 2]" 1
140 1 12 ILE H 1 12 ILE HB . . 4.170 2.437 2.368 2.501 . 0 0 "[ . 1 . 2]" 1
141 1 12 ILE H 1 12 ILE MD . . 5.150 2.225 1.950 2.901 . 0 0 "[ . 1 . 2]" 1
142 1 12 ILE H 1 12 ILE HG12 . . 4.500 4.129 3.950 4.293 . 0 0 "[ . 1 . 2]" 1
143 1 12 ILE H 1 12 ILE HG13 . . 4.730 3.333 2.614 3.760 . 0 0 "[ . 1 . 2]" 1
144 1 12 ILE H 1 12 ILE MG . . 4.770 3.797 3.769 3.836 . 0 0 "[ . 1 . 2]" 1
145 1 12 ILE H 1 13 VAL H . . 4.400 2.432 2.269 2.623 . 0 0 "[ . 1 . 2]" 1
146 1 12 ILE HA 1 12 ILE MD . . 4.650 3.416 3.078 3.816 . 0 0 "[ . 1 . 2]" 1
147 1 12 ILE HA 1 12 ILE HG13 . . 3.250 2.346 2.263 2.522 . 0 0 "[ . 1 . 2]" 1
148 1 12 ILE HA 1 15 VAL MG1 . . 4.110 2.568 2.216 3.071 . 0 0 "[ . 1 . 2]" 1
149 1 12 ILE HB 1 13 VAL H . . 4.460 2.811 2.637 2.956 . 0 0 "[ . 1 . 2]" 1
150 1 12 ILE HB 1 15 VAL MG1 . . 5.500 5.027 4.764 5.517 0.017 12 0 "[ . 1 . 2]" 1
151 1 12 ILE MD 1 12 ILE MG . . 3.880 3.056 2.489 3.207 . 0 0 "[ . 1 . 2]" 1
152 1 12 ILE MD 1 13 VAL H . . 5.500 4.045 3.853 4.442 . 0 0 "[ . 1 . 2]" 1
153 1 12 ILE MD 1 15 VAL MG1 . . 5.220 4.962 4.622 5.250 0.030 3 0 "[ . 1 . 2]" 1
154 1 12 ILE MG 1 13 VAL H . . 4.190 3.457 3.220 3.608 . 0 0 "[ . 1 . 2]" 1
155 1 13 VAL H 1 13 VAL MG2 . . 3.860 2.037 1.936 2.133 . 0 0 "[ . 1 . 2]" 1
156 1 13 VAL H 1 14 CYS HG . . 4.120 4.164 4.130 4.198 0.078 17 0 "[ . 1 . 2]" 1
157 1 13 VAL HA 1 16 LEU H . . 4.290 3.660 3.511 3.872 . 0 0 "[ . 1 . 2]" 1
158 1 13 VAL HA 1 16 LEU HB2 . . 4.700 3.998 3.682 4.257 . 0 0 "[ . 1 . 2]" 1
159 1 13 VAL HA 1 16 LEU HB3 . . 3.940 2.689 2.426 2.913 . 0 0 "[ . 1 . 2]" 1
160 1 13 VAL HA 1 16 LEU HG . . 4.520 4.526 4.318 4.639 0.119 20 0 "[ . 1 . 2]" 1
161 1 13 VAL HA 1 17 LEU H . . 4.970 4.259 4.028 4.682 . 0 0 "[ . 1 . 2]" 1
162 1 13 VAL HA 1 17 LEU QD . . 5.340 4.512 4.028 4.928 . 0 0 "[ . 1 . 2]" 1
163 1 13 VAL HB 1 14 CYS H . . 3.680 2.682 2.447 2.849 . 0 0 "[ . 1 . 2]" 1
164 1 13 VAL HB 1 17 LEU QD . . 5.240 3.703 3.082 4.241 . 0 0 "[ . 1 . 2]" 1
165 1 13 VAL MG2 1 14 CYS H . . 4.270 3.737 3.650 3.817 . 0 0 "[ . 1 . 2]" 1
166 1 13 VAL MG2 1 14 CYS HG . . 5.500 4.676 4.514 4.848 . 0 0 "[ . 1 . 2]" 1
167 1 14 CYS H 1 14 CYS HB2 . . 3.600 2.336 2.215 2.446 . 0 0 "[ . 1 . 2]" 1
168 1 14 CYS H 1 14 CYS HB3 . . 3.970 3.539 3.480 3.589 . 0 0 "[ . 1 . 2]" 1
169 1 14 CYS H 1 14 CYS HG . . 3.840 2.204 2.081 2.355 . 0 0 "[ . 1 . 2]" 1
170 1 14 CYS H 1 15 VAL MG1 . . 4.700 4.219 4.061 4.396 . 0 0 "[ . 1 . 2]" 1
171 1 14 CYS HA 1 14 CYS HG . . 3.480 3.218 3.058 3.348 . 0 0 "[ . 1 . 2]" 1
172 1 14 CYS HA 1 16 LEU H . . 4.430 4.454 4.397 4.503 0.073 13 0 "[ . 1 . 2]" 1
173 1 14 CYS HA 1 17 LEU H . . 4.150 3.476 3.313 3.653 . 0 0 "[ . 1 . 2]" 1
174 1 14 CYS HA 1 17 LEU QB . . 3.820 3.502 3.110 3.821 0.001 13 0 "[ . 1 . 2]" 1
175 1 14 CYS HA 1 17 LEU QD . . 3.730 2.179 2.093 2.336 . 0 0 "[ . 1 . 2]" 1
176 1 14 CYS HA 1 17 LEU HG . . 3.980 2.431 2.325 2.556 . 0 0 "[ . 1 . 2]" 1
177 1 14 CYS HA 1 18 PHE QD . . 4.770 3.880 3.371 4.283 . 0 0 "[ . 1 . 2]" 1
178 1 14 CYS HB2 1 15 VAL H . . 4.340 2.434 2.284 2.611 . 0 0 "[ . 1 . 2]" 1
179 1 14 CYS HB2 1 15 VAL MG1 . . 5.500 4.011 3.799 4.245 . 0 0 "[ . 1 . 2]" 1
180 1 14 CYS HB2 1 16 LEU H . . 5.500 4.868 4.721 5.023 . 0 0 "[ . 1 . 2]" 1
181 1 14 CYS HB2 1 17 LEU QD . . 5.500 4.519 4.423 4.656 . 0 0 "[ . 1 . 2]" 1
182 1 14 CYS HB2 1 17 LEU HG . . 5.130 5.230 5.169 5.279 0.149 20 0 "[ . 1 . 2]" 1
183 1 14 CYS HB2 1 18 PHE QD . . 5.050 4.763 4.207 5.124 0.074 13 0 "[ . 1 . 2]" 1
184 1 14 CYS HB3 1 14 CYS HG . . 3.180 3.276 3.254 3.294 0.114 10 0 "[ . 1 . 2]" 1
185 1 14 CYS HB3 1 15 VAL H . . 4.380 3.149 3.035 3.275 . 0 0 "[ . 1 . 2]" 1
186 1 14 CYS HB3 1 15 VAL HB . . 4.190 4.361 4.290 4.426 0.236 7 0 "[ . 1 . 2]" 1
187 1 14 CYS HB3 1 15 VAL MG1 . . 5.190 4.810 4.612 4.980 . 0 0 "[ . 1 . 2]" 1
188 1 14 CYS HB3 1 16 LEU H . . 5.500 5.316 5.230 5.388 . 0 0 "[ . 1 . 2]" 1
189 1 14 CYS HB3 1 17 LEU QD . . 5.340 4.027 3.896 4.186 . 0 0 "[ . 1 . 2]" 1
190 1 14 CYS HB3 1 18 PHE QD . . 4.920 3.265 2.621 3.856 . 0 0 "[ . 1 . 2]" 1
191 1 15 VAL H 1 15 VAL HB . . 3.390 2.424 2.344 2.518 . 0 0 "[ . 1 . 2]" 1
192 1 15 VAL H 1 15 VAL MG1 . . 3.690 2.080 1.900 2.242 . 0 0 "[ . 1 . 2]" 1
193 1 15 VAL H 1 16 LEU H . . 3.850 2.744 2.658 2.854 . 0 0 "[ . 1 . 2]" 1
194 1 15 VAL HA 1 15 VAL MG1 . . 3.280 3.239 3.213 3.259 . 0 0 "[ . 1 . 2]" 1
195 1 15 VAL HA 1 15 VAL MG2 . . 3.490 2.314 2.218 2.377 . 0 0 "[ . 1 . 2]" 1
196 1 15 VAL HA 1 17 LEU H . . 5.060 4.085 3.760 4.264 . 0 0 "[ . 1 . 2]" 1
197 1 15 VAL HA 1 18 PHE H . . 4.180 3.373 2.985 3.678 . 0 0 "[ . 1 . 2]" 1
198 1 15 VAL HA 1 18 PHE QD . . 4.420 3.179 2.762 3.402 . 0 0 "[ . 1 . 2]" 1
199 1 15 VAL HA 1 19 SER H . . 4.810 3.637 2.908 4.140 . 0 0 "[ . 1 . 2]" 1
200 1 15 VAL HB 1 16 LEU H . . 4.120 4.085 4.010 4.163 0.043 5 0 "[ . 1 . 2]" 1
201 1 15 VAL HB 1 17 LEU H . . 5.500 5.647 5.486 5.730 0.230 15 0 "[ . 1 . 2]" 1
202 1 15 VAL HB 1 18 PHE QD . . 5.500 4.828 4.544 5.171 . 0 0 "[ . 1 . 2]" 1
203 1 15 VAL MG1 1 16 LEU H . . 4.610 2.465 2.368 2.616 . 0 0 "[ . 1 . 2]" 1
204 1 15 VAL MG1 1 16 LEU HA . . 5.110 3.723 3.460 3.940 . 0 0 "[ . 1 . 2]" 1
205 1 15 VAL MG1 1 16 LEU HB2 . . 5.360 3.624 3.365 3.984 . 0 0 "[ . 1 . 2]" 1
206 1 15 VAL MG1 1 18 PHE H . . 5.500 5.325 5.140 5.550 0.050 12 0 "[ . 1 . 2]" 1
207 1 15 VAL MG1 1 18 PHE QD . . 5.230 5.311 5.242 5.395 0.165 11 0 "[ . 1 . 2]" 1
208 1 15 VAL MG1 1 18 PHE HZ . . 5.500 4.865 4.487 5.414 . 0 0 "[ . 1 . 2]" 1
209 1 15 VAL MG2 1 16 LEU H . . 4.380 3.819 3.717 3.921 . 0 0 "[ . 1 . 2]" 1
210 1 15 VAL MG2 1 16 LEU HA . . 3.900 4.007 3.965 4.067 0.167 5 0 "[ . 1 . 2]" 1
211 1 15 VAL MG2 1 18 PHE H . . 5.500 4.776 4.476 4.967 . 0 0 "[ . 1 . 2]" 1
212 1 15 VAL MG2 1 18 PHE QB . . 5.500 5.339 5.127 5.515 0.015 12 0 "[ . 1 . 2]" 1
213 1 15 VAL MG2 1 18 PHE QD . . 4.900 3.973 3.581 4.272 . 0 0 "[ . 1 . 2]" 1
214 1 15 VAL MG2 1 18 PHE HZ . . 5.500 2.807 2.558 3.264 . 0 0 "[ . 1 . 2]" 1
215 1 15 VAL MG2 1 19 SER H . . 5.020 4.012 3.306 4.461 . 0 0 "[ . 1 . 2]" 1
216 1 16 LEU H 1 16 LEU HB2 . . 3.720 2.759 2.605 2.931 . 0 0 "[ . 1 . 2]" 1
217 1 16 LEU H 1 16 LEU HB3 . . 3.680 2.176 2.090 2.283 . 0 0 "[ . 1 . 2]" 1
218 1 16 LEU H 1 16 LEU MD1 . . 4.440 4.294 4.206 4.388 . 0 0 "[ . 1 . 2]" 1
219 1 16 LEU H 1 17 LEU H . . 3.800 2.523 2.467 2.584 . 0 0 "[ . 1 . 2]" 1
220 1 16 LEU H 1 17 LEU QB . . 4.410 4.459 4.412 4.491 0.081 11 0 "[ . 1 . 2]" 1
221 1 16 LEU HA 1 16 LEU MD1 . . 3.090 2.386 2.229 2.608 . 0 0 "[ . 1 . 2]" 1
222 1 16 LEU HA 1 16 LEU HG . . 3.550 3.408 3.335 3.498 . 0 0 "[ . 1 . 2]" 1
223 1 16 LEU HA 1 20 GLN HE22 . . 5.500 5.581 5.257 5.743 0.243 7 0 "[ . 1 . 2]" 1
224 1 16 LEU HA 1 20 GLN HG2 . . 4.530 3.795 3.147 4.601 0.071 3 0 "[ . 1 . 2]" 1
225 1 16 LEU HB2 1 17 LEU H . . 4.690 4.108 3.987 4.310 . 0 0 "[ . 1 . 2]" 1
226 1 16 LEU HB3 1 16 LEU MD1 . . 3.610 3.223 3.188 3.243 . 0 0 "[ . 1 . 2]" 1
227 1 16 LEU HB3 1 17 LEU H . . 3.980 2.843 2.636 3.298 . 0 0 "[ . 1 . 2]" 1
228 1 16 LEU MD1 1 17 LEU H . . 4.510 4.397 4.187 4.581 0.071 2 0 "[ . 1 . 2]" 1
229 1 16 LEU MD1 1 20 GLN HE22 . . 5.500 3.183 2.787 4.073 . 0 0 "[ . 1 . 2]" 1
230 1 16 LEU MD1 1 20 GLN HG3 . . 4.520 2.845 2.216 4.549 0.029 3 0 "[ . 1 . 2]" 1
231 1 16 LEU HG 1 17 LEU H . . 4.260 3.539 3.132 4.266 0.006 14 0 "[ . 1 . 2]" 1
232 1 16 LEU HG 1 20 GLN HG3 . . 4.990 3.611 2.742 5.088 0.098 9 0 "[ . 1 . 2]" 1
233 1 17 LEU H 1 17 LEU QB . . 3.380 2.332 2.234 2.538 . 0 0 "[ . 1 . 2]" 1
234 1 17 LEU H 1 17 LEU QD . . 4.540 3.342 3.233 3.485 . 0 0 "[ . 1 . 2]" 1
235 1 17 LEU H 1 17 LEU HG . . 3.870 2.914 2.719 3.185 . 0 0 "[ . 1 . 2]" 1
236 1 17 LEU H 1 18 PHE QD . . 5.500 4.709 4.435 5.008 . 0 0 "[ . 1 . 2]" 1
237 1 17 LEU HA 1 17 LEU QD . . 3.070 3.296 3.227 3.347 0.277 13 0 "[ . 1 . 2]" 1
238 1 17 LEU HA 1 17 LEU HG . . 3.560 3.743 3.716 3.771 0.211 7 0 "[ . 1 . 2]" 1
239 1 17 LEU HA 1 20 GLN HB2 . . 4.210 3.480 2.925 4.217 0.007 9 0 "[ . 1 . 2]" 1
240 1 17 LEU HA 1 20 GLN HG3 . . 4.700 3.387 2.507 4.351 . 0 0 "[ . 1 . 2]" 1
241 1 17 LEU QB 1 18 PHE H . . 3.850 3.716 3.569 3.855 0.005 13 0 "[ . 1 . 2]" 1
242 1 17 LEU QB 1 18 PHE QD . . 5.210 5.254 5.152 5.354 0.144 13 0 "[ . 1 . 2]" 1
243 1 17 LEU QD 1 18 PHE H . . 5.100 3.244 2.982 3.496 . 0 0 "[ . 1 . 2]" 1
244 1 17 LEU QD 1 18 PHE HA . . 5.190 3.022 2.633 3.562 . 0 0 "[ . 1 . 2]" 1
245 1 17 LEU QD 1 18 PHE QD . . 4.890 3.691 3.418 3.933 . 0 0 "[ . 1 . 2]" 1
246 1 17 LEU QD 1 20 GLN H . . 5.500 5.242 4.703 5.640 0.140 11 0 "[ . 1 . 2]" 1
247 1 17 LEU HG 1 18 PHE H . . 4.210 2.739 2.283 3.154 . 0 0 "[ . 1 . 2]" 1
248 1 17 LEU HG 1 18 PHE QB . . 5.040 3.712 3.278 4.160 . 0 0 "[ . 1 . 2]" 1
249 1 17 LEU HG 1 18 PHE QD . . 5.150 3.488 3.293 3.782 . 0 0 "[ . 1 . 2]" 1
250 1 18 PHE H 1 18 PHE QB . . 3.120 2.831 2.592 3.050 . 0 0 "[ . 1 . 2]" 1
251 1 18 PHE H 1 18 PHE QD . . 4.410 2.977 2.703 3.132 . 0 0 "[ . 1 . 2]" 1
252 1 18 PHE H 1 19 SER H . . 3.660 2.411 2.213 2.550 . 0 0 "[ . 1 . 2]" 1
253 1 18 PHE H 1 19 SER HB2 . . 4.270 4.380 4.323 4.431 0.161 11 0 "[ . 1 . 2]" 1
254 1 18 PHE H 1 20 GLN H . . 5.270 4.066 3.855 4.220 . 0 0 "[ . 1 . 2]" 1
255 1 18 PHE HA 1 18 PHE QD . . 3.620 3.706 3.681 3.732 0.112 3 0 "[ . 1 . 2]" 1
256 1 18 PHE HA 1 21 LEU MD2 . . 4.050 2.723 2.214 3.688 . 0 0 "[ . 1 . 2]" 1
257 1 18 PHE QB 1 19 SER H . . 3.590 3.618 3.501 3.677 0.087 7 0 "[ . 1 . 2]" 1
258 1 18 PHE QB 1 20 GLN H . . 5.500 5.036 4.605 5.210 . 0 0 "[ . 1 . 2]" 1
259 1 18 PHE QB 1 21 LEU H . . 5.500 4.830 4.535 5.171 . 0 0 "[ . 1 . 2]" 1
260 1 18 PHE QB 1 21 LEU MD2 . . 4.930 2.637 2.221 3.283 . 0 0 "[ . 1 . 2]" 1
261 1 18 PHE QD 1 19 SER H . . 5.150 2.991 2.716 3.304 . 0 0 "[ . 1 . 2]" 1
262 1 18 PHE QD 1 19 SER HA . . 4.530 3.129 2.943 3.404 . 0 0 "[ . 1 . 2]" 1
263 1 18 PHE QD 1 20 GLN H . . 5.030 5.057 4.781 5.138 0.108 18 0 "[ . 1 . 2]" 1
264 1 18 PHE QD 1 21 LEU MD2 . . 3.930 3.928 3.449 4.037 0.107 7 0 "[ . 1 . 2]" 1
265 1 18 PHE QD 1 22 SER H . . 5.470 4.947 4.479 5.510 0.040 3 0 "[ . 1 . 2]" 1
266 1 18 PHE QD 1 22 SER HB3 . . 5.500 4.716 4.001 5.568 0.068 9 0 "[ . 1 . 2]" 1
267 1 19 SER H 1 19 SER HB2 . . 4.130 2.336 2.095 2.469 . 0 0 "[ . 1 . 2]" 1
268 1 19 SER H 1 20 GLN H . . 3.700 2.771 2.541 2.929 . 0 0 "[ . 1 . 2]" 1
269 1 19 SER H 1 20 GLN HG3 . . 5.500 5.392 5.010 5.580 0.080 17 0 "[ . 1 . 2]" 1
270 1 19 SER HA 1 19 SER HB3 . . 2.650 2.574 2.466 2.908 0.258 9 0 "[ . 1 . 2]" 1
271 1 19 SER HB3 1 20 GLN HE21 . . 5.420 4.626 4.028 5.487 0.067 3 0 "[ . 1 . 2]" 1
272 1 19 SER HB3 1 29 ILE HA . . 2.500 2.250 1.988 2.567 0.067 14 0 "[ . 1 . 2]" 1
273 1 20 GLN H 1 20 GLN HB2 . . 3.440 2.419 2.292 2.583 . 0 0 "[ . 1 . 2]" 1
274 1 20 GLN H 1 20 GLN HB3 . . 3.660 3.573 3.484 3.654 . 0 0 "[ . 1 . 2]" 1
275 1 20 GLN H 1 20 GLN HG2 . . 4.030 2.245 2.083 2.489 . 0 0 "[ . 1 . 2]" 1
276 1 20 GLN H 1 20 GLN HG3 . . 3.980 3.263 2.997 3.598 . 0 0 "[ . 1 . 2]" 1
277 1 20 GLN H 1 21 LEU H . . 3.290 2.651 2.546 2.753 . 0 0 "[ . 1 . 2]" 1
278 1 20 GLN HA 1 20 GLN HE21 . . 5.160 4.061 3.792 4.337 . 0 0 "[ . 1 . 2]" 1
279 1 20 GLN HA 1 20 GLN HE22 . . 5.500 4.572 4.343 4.964 . 0 0 "[ . 1 . 2]" 1
280 1 20 GLN HA 1 20 GLN HG2 . . 3.930 2.827 2.671 2.991 . 0 0 "[ . 1 . 2]" 1
281 1 20 GLN HA 1 20 GLN HG3 . . 3.980 3.815 3.731 3.860 . 0 0 "[ . 1 . 2]" 1
282 1 20 GLN HA 1 29 ILE MD . . 4.380 2.581 2.180 3.925 . 0 0 "[ . 1 . 2]" 1
283 1 20 GLN HB2 1 21 LEU H . . 4.090 2.446 2.314 2.590 . 0 0 "[ . 1 . 2]" 1
284 1 20 GLN HB2 1 21 LEU HA . . 4.710 4.576 4.409 4.738 0.028 14 0 "[ . 1 . 2]" 1
285 1 20 GLN HB3 1 21 LEU H . . 3.400 3.497 3.371 3.566 0.166 9 0 "[ . 1 . 2]" 1
286 1 20 GLN HB3 1 21 LEU HA . . 5.150 4.761 4.601 5.006 . 0 0 "[ . 1 . 2]" 1
287 1 20 GLN HB3 1 29 ILE HG12 . . 5.120 4.803 3.883 5.201 0.081 17 0 "[ . 1 . 2]" 1
288 1 20 GLN HB3 1 29 ILE HG13 . . 5.000 4.724 4.297 5.037 0.037 16 0 "[ . 1 . 2]" 1
289 1 20 GLN HE21 1 29 ILE H . . 5.500 5.563 5.515 5.601 0.101 9 0 "[ . 1 . 2]" 1
290 1 20 GLN HE21 1 29 ILE HG12 . . 3.970 2.466 2.206 3.322 . 0 0 "[ . 1 . 2]" 1
291 1 20 GLN HE22 1 29 ILE MG . . 3.660 3.268 2.665 3.714 0.054 8 0 "[ . 1 . 2]" 1
292 1 20 GLN HG2 1 21 LEU H . . 5.350 4.324 4.185 4.481 . 0 0 "[ . 1 . 2]" 1
293 1 20 GLN HG2 1 29 ILE HG12 . . 5.150 3.163 2.676 4.028 . 0 0 "[ . 1 . 2]" 1
294 1 20 GLN HG2 1 29 ILE HG13 . . 3.580 3.652 3.613 3.732 0.152 3 0 "[ . 1 . 2]" 1
295 1 20 GLN HG2 1 29 ILE MG . . 5.500 4.266 2.511 4.983 . 0 0 "[ . 1 . 2]" 1
296 1 20 GLN HG3 1 21 LEU H . . 5.470 4.607 4.263 4.862 . 0 0 "[ . 1 . 2]" 1
297 1 21 LEU H 1 21 LEU HB2 . . 3.770 2.884 2.650 3.430 . 0 0 "[ . 1 . 2]" 1
298 1 21 LEU HA 1 21 LEU MD2 . . 3.610 3.714 3.655 3.763 0.153 11 0 "[ . 1 . 2]" 1
299 1 21 LEU HA 1 21 LEU HG . . 3.750 3.027 2.786 3.436 . 0 0 "[ . 1 . 2]" 1
300 1 21 LEU HA 1 24 VAL MG1 . . 4.280 4.136 3.446 4.409 0.129 14 0 "[ . 1 . 2]" 1
301 1 21 LEU HB2 1 21 LEU HG . . 2.790 2.623 2.511 2.687 . 0 0 "[ . 1 . 2]" 1
302 1 21 LEU HB3 1 21 LEU MD2 . . 2.900 2.311 2.232 2.472 . 0 0 "[ . 1 . 2]" 1
303 1 21 LEU MD2 1 22 SER H . . 3.660 2.511 2.222 2.802 . 0 0 "[ . 1 . 2]" 1
304 1 21 LEU MD2 1 22 SER HB2 . . 3.750 2.939 2.354 3.826 0.076 17 0 "[ . 1 . 2]" 1
305 1 21 LEU MD2 1 22 SER HB3 . . 3.390 3.490 2.356 3.602 0.212 11 0 "[ . 1 . 2]" 1
306 1 22 SER H 1 22 SER HB2 . . 3.530 2.663 2.381 3.585 0.055 17 0 "[ . 1 . 2]" 1
307 1 22 SER H 1 22 SER HB3 . . 3.530 2.657 2.213 3.603 0.073 19 0 "[ . 1 . 2]" 1
308 1 22 SER HB2 1 23 SER H . . 4.280 3.795 3.076 4.283 0.003 17 0 "[ . 1 . 2]" 1
309 1 22 SER HB2 1 28 GLY HA2 . . 3.010 3.153 2.648 3.315 0.305 11 0 "[ . 1 . 2]" 1
310 1 22 SER HB2 1 29 ILE H . . 5.500 5.416 4.790 5.593 0.093 13 0 "[ . 1 . 2]" 1
311 1 22 SER HB3 1 23 SER H . . 4.360 3.121 2.524 4.484 0.124 17 0 "[ . 1 . 2]" 1
312 1 23 SER H 1 23 SER HB2 . . 3.570 2.498 2.050 3.608 0.038 17 0 "[ . 1 . 2]" 1
313 1 23 SER H 1 23 SER HB3 . . 3.530 2.659 2.228 3.002 . 0 0 "[ . 1 . 2]" 1
314 1 23 SER H 1 24 VAL H . . 3.480 3.004 2.529 3.205 . 0 0 "[ . 1 . 2]" 1
315 1 23 SER H 1 24 VAL MG1 . . 5.090 4.218 3.449 5.139 0.049 14 0 "[ . 1 . 2]" 1
316 1 23 SER HA 1 24 VAL H . . 3.430 3.428 3.086 3.517 0.087 8 0 "[ . 1 . 2]" 1
317 1 23 SER HA 1 26 ALA H . . 4.060 3.423 3.027 3.682 . 0 0 "[ . 1 . 2]" 1
318 1 23 SER HA 1 26 ALA MB . . 3.840 3.725 3.205 3.932 0.092 8 0 "[ . 1 . 2]" 1
319 1 23 SER HB2 1 29 ILE HG12 . . 4.030 4.027 3.844 4.171 0.141 3 0 "[ . 1 . 2]" 1
320 1 23 SER HB3 1 29 ILE MD . . 3.460 2.597 2.286 3.076 . 0 0 "[ . 1 . 2]" 1
321 1 23 SER HB3 1 29 ILE HG12 . . 4.860 4.604 3.565 4.906 0.046 10 0 "[ . 1 . 2]" 1
322 1 23 SER HB3 1 29 ILE MG . . 5.230 5.032 4.142 5.281 0.051 12 0 "[ . 1 . 2]" 1
323 1 24 VAL H 1 24 VAL HA . . 2.920 2.870 2.783 2.938 0.018 14 0 "[ . 1 . 2]" 1
324 1 24 VAL H 1 24 VAL HB . . 3.230 3.433 2.273 3.548 0.318 19 0 "[ . 1 . 2]" 1
325 1 24 VAL H 1 24 VAL MG1 . . 3.360 2.330 2.059 3.648 0.288 14 0 "[ . 1 . 2]" 1
326 1 24 VAL H 1 24 VAL MG2 . . 4.010 2.016 1.790 2.502 . 0 0 "[ . 1 . 2]" 1
327 1 24 VAL H 1 25 LYS H . . 3.220 2.565 2.209 2.923 . 0 0 "[ . 1 . 2]" 1
328 1 24 VAL H 1 26 ALA H . . 4.640 3.649 2.732 3.856 . 0 0 "[ . 1 . 2]" 1
329 1 24 VAL HA 1 24 VAL MG1 . . 3.310 2.351 2.204 2.466 . 0 0 "[ . 1 . 2]" 1
330 1 24 VAL HA 1 24 VAL MG2 . . 3.370 3.262 2.402 3.323 . 0 0 "[ . 1 . 2]" 1
331 1 24 VAL HA 1 25 LYS H . . 3.570 3.518 3.399 3.590 0.020 19 0 "[ . 1 . 2]" 1
332 1 24 VAL HA 1 26 ALA H . . 3.960 4.137 4.049 4.218 0.258 1 0 "[ . 1 . 2]" 1
333 1 24 VAL HB 1 25 LYS H . . 3.520 3.523 2.000 3.678 0.158 7 0 "[ . 1 . 2]" 1
334 1 24 VAL HB 1 25 LYS HA . . 4.510 4.592 4.496 4.677 0.167 17 0 "[ . 1 . 2]" 1
335 1 24 VAL HB 1 25 LYS HG2 . . 5.500 4.910 3.607 5.391 . 0 0 "[ . 1 . 2]" 1
336 1 24 VAL MG1 1 25 LYS H . . 4.060 3.861 2.659 4.106 0.046 9 0 "[ . 1 . 2]" 1
337 1 24 VAL MG1 1 25 LYS HB3 . . 5.500 5.349 4.706 5.523 0.023 18 0 "[ . 1 . 2]" 1
338 1 24 VAL MG1 1 26 ALA H . . 5.100 5.113 4.459 5.190 0.090 7 0 "[ . 1 . 2]" 1
339 1 24 VAL MG2 1 25 LYS H . . 4.050 2.234 1.945 3.694 . 0 0 "[ . 1 . 2]" 1
340 1 24 VAL MG2 1 25 LYS QE . . 5.500 3.846 2.805 5.558 0.058 14 0 "[ . 1 . 2]" 1
341 1 24 VAL MG2 1 26 ALA H . . 4.670 4.079 3.908 4.706 0.036 14 0 "[ . 1 . 2]" 1
342 1 25 LYS H 1 25 LYS HA . . 2.860 2.944 2.884 2.977 0.117 9 0 "[ . 1 . 2]" 1
343 1 25 LYS H 1 25 LYS HB3 . . 3.460 2.958 2.679 3.576 0.116 14 0 "[ . 1 . 2]" 1
344 1 25 LYS H 1 25 LYS HD3 . . 4.630 4.326 3.898 4.757 0.127 2 0 "[ . 1 . 2]" 1
345 1 25 LYS H 1 25 LYS HG2 . . 3.990 2.160 1.873 2.741 . 0 0 "[ . 1 . 2]" 1
346 1 25 LYS H 1 25 LYS HG3 . . 4.100 3.124 2.712 3.886 . 0 0 "[ . 1 . 2]" 1
347 1 25 LYS HA 1 25 LYS HD3 . . 4.870 4.679 2.087 4.897 0.027 8 0 "[ . 1 . 2]" 1
348 1 25 LYS HA 1 25 LYS QE . . 5.500 5.224 3.809 5.594 0.094 9 0 "[ . 1 . 2]" 1
349 1 25 LYS HA 1 26 ALA H . . 3.150 3.201 3.061 3.267 0.117 8 0 "[ . 1 . 2]" 1
350 1 25 LYS HB2 1 25 LYS QE . . 4.880 3.843 2.517 4.567 . 0 0 "[ . 1 . 2]" 1
351 1 26 ALA MB 1 27 ARG H . . 2.940 2.124 1.920 2.294 . 0 0 "[ . 1 . 2]" 1
352 1 26 ALA MB 1 28 GLY H . . 5.260 3.074 2.604 3.432 . 0 0 "[ . 1 . 2]" 1
353 1 27 ARG H 1 27 ARG HB2 . . 4.020 2.502 2.359 2.663 . 0 0 "[ . 1 . 2]" 1
354 1 27 ARG H 1 27 ARG HB3 . . 4.170 3.633 3.579 3.698 . 0 0 "[ . 1 . 2]" 1
355 1 27 ARG H 1 27 ARG QD . . 5.500 4.077 3.629 4.619 . 0 0 "[ . 1 . 2]" 1
356 1 27 ARG H 1 27 ARG HG2 . . 3.480 3.417 2.927 3.566 0.086 7 0 "[ . 1 . 2]" 1
357 1 27 ARG H 1 27 ARG HG3 . . 4.020 2.424 2.239 3.328 . 0 0 "[ . 1 . 2]" 1
358 1 27 ARG H 1 28 GLY H . . 3.430 2.815 2.496 3.008 . 0 0 "[ . 1 . 2]" 1
359 1 27 ARG HA 1 27 ARG HE . . 5.500 5.023 3.089 5.498 . 0 0 "[ . 1 . 2]" 1
360 1 27 ARG HA 1 27 ARG HG2 . . 3.770 2.450 2.258 2.674 . 0 0 "[ . 1 . 2]" 1
361 1 27 ARG HA 1 27 ARG HG3 . . 3.830 3.161 2.833 3.692 . 0 0 "[ . 1 . 2]" 1
362 1 27 ARG HB2 1 27 ARG HE . . 5.070 4.070 2.307 4.898 . 0 0 "[ . 1 . 2]" 1
363 1 27 ARG HB2 1 27 ARG HG3 . . 2.990 2.462 2.257 2.564 . 0 0 "[ . 1 . 2]" 1
364 1 27 ARG HB3 1 27 ARG QD . . 2.400 2.371 2.197 2.466 0.066 9 0 "[ . 1 . 2]" 1
365 1 27 ARG HB3 1 27 ARG HE . . 5.090 4.028 2.272 4.744 . 0 0 "[ . 1 . 2]" 1
366 1 27 ARG HB3 1 27 ARG HG2 . . 2.640 2.521 2.416 2.884 0.244 15 0 "[ . 1 . 2]" 1
367 1 27 ARG HG2 1 28 GLY H . . 4.970 4.945 4.577 5.032 0.062 9 0 "[ . 1 . 2]" 1
368 1 27 ARG HG3 1 28 GLY H . . 5.060 4.432 4.197 4.681 . 0 0 "[ . 1 . 2]" 1
369 1 28 GLY H 1 28 GLY HA2 . . 2.770 2.323 2.272 2.355 . 0 0 "[ . 1 . 2]" 1
370 1 29 ILE H 1 29 ILE HB . . 3.550 2.693 2.261 3.568 0.018 9 0 "[ . 1 . 2]" 1
371 1 29 ILE H 1 29 ILE MD . . 4.860 3.066 1.798 3.370 . 0 0 "[ . 1 . 2]" 1
372 1 29 ILE H 1 29 ILE HG12 . . 4.230 3.411 3.245 3.637 . 0 0 "[ . 1 . 2]" 1
373 1 29 ILE H 1 29 ILE HG13 . . 4.460 2.005 1.830 2.292 . 0 0 "[ . 1 . 2]" 1
374 1 29 ILE HA 1 30 LYS H . . 3.170 2.215 2.087 3.471 0.301 15 0 "[ . 1 . 2]" 1
375 1 29 ILE MG 1 30 LYS H . . 4.210 2.767 2.366 3.403 . 0 0 "[ . 1 . 2]" 1
376 1 30 LYS H 1 30 LYS HB2 . . 4.120 2.953 2.243 3.988 . 0 0 "[ . 1 . 2]" 1
377 1 30 LYS H 1 30 LYS HB3 . . 4.180 3.153 2.437 3.813 . 0 0 "[ . 1 . 2]" 1
378 1 30 LYS H 1 30 LYS QG . . 4.810 3.385 2.305 4.244 . 0 0 "[ . 1 . 2]" 1
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