NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
399404 |
1u57   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1u57
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 443
_Distance_constraint_stats_list.Viol_count 1976
_Distance_constraint_stats_list.Viol_total 2512.073
_Distance_constraint_stats_list.Viol_max 0.763
_Distance_constraint_stats_list.Viol_rms 0.0503
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0157
_Distance_constraint_stats_list.Viol_average_violations_only 0.0669
_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 LEU 0.063 0.040 11 0 "[ . 1 . ]"
1 2 GLU 0.548 0.075 7 0 "[ . 1 . ]"
1 3 GLU 13.488 0.323 7 0 "[ . 1 . ]"
1 4 MET 11.837 0.323 7 0 "[ . 1 . ]"
1 5 MET 5.426 0.385 13 0 "[ . 1 . ]"
1 6 THR 3.020 0.260 17 0 "[ . 1 . ]"
1 7 ALA 2.595 0.305 14 0 "[ . 1 . ]"
1 8 CYS 2.382 0.264 5 0 "[ . 1 . ]"
1 9 GLN 1.819 0.264 5 0 "[ . 1 . ]"
1 10 GLY 0.611 0.125 7 0 "[ . 1 . ]"
1 11 VAL 2.472 0.204 7 0 "[ . 1 . ]"
1 12 GLY 1.666 0.204 7 0 "[ . 1 . ]"
1 13 GLY 0.715 0.080 17 0 "[ . 1 . ]"
1 14 PRO 4.799 0.228 16 0 "[ . 1 . ]"
1 15 GLY 4.705 0.228 16 0 "[ . 1 . ]"
1 16 HIS 3.662 0.219 17 0 "[ . 1 . ]"
1 17 LYS 8.870 0.545 8 9 "[ **-*+ 1 ** * * ]"
1 18 ALA 1.299 0.091 6 0 "[ . 1 . ]"
1 19 ARG 5.261 0.278 12 0 "[ . 1 . ]"
1 20 VAL 4.443 0.141 13 0 "[ . 1 . ]"
1 21 LEU 3.449 0.129 9 0 "[ . 1 . ]"
1 22 ALA 0.414 0.045 2 0 "[ . 1 . ]"
1 23 GLU 4.297 0.096 1 0 "[ . 1 . ]"
1 24 ALA 6.188 0.109 2 0 "[ . 1 . ]"
1 25 MET 13.402 0.637 17 5 "[** . 1- * . + ]"
1 26 SER 1.697 0.088 18 0 "[ . 1 . ]"
1 27 GLN 4.718 0.120 18 0 "[ . 1 . ]"
1 28 VAL 2.950 0.081 6 0 "[ . 1 . ]"
1 29 THR 4.557 0.539 8 1 "[ . + 1 . ]"
1 30 ASN 9.708 0.479 5 0 "[ . 1 . ]"
1 31 SER 6.886 0.479 5 0 "[ . 1 . ]"
1 32 ALA 1.704 0.097 3 0 "[ . 1 . ]"
1 33 THR 1.710 0.105 5 0 "[ . 1 . ]"
1 34 ILE 5.208 0.763 5 1 "[ + 1 . ]"
1 35 MET 9.825 0.374 18 0 "[ . 1 . ]"
1 36 MET 3.679 0.138 18 0 "[ . 1 . ]"
1 37 GLN 2.166 0.173 8 0 "[ . 1 . ]"
1 38 ARG 10.744 0.763 5 7 "[ +- * *.*** ]"
1 39 GLY 7.163 0.568 16 6 "[ .- * *.+** ]"
1 40 ASN 0.751 0.173 8 0 "[ . 1 . ]"
1 41 PHE 1.927 0.171 6 0 "[ . 1 . ]"
1 42 ARG 4.072 0.171 6 0 "[ . 1 . ]"
1 43 ASN 4.667 0.160 13 0 "[ . 1 . ]"
1 44 GLN 9.752 0.203 17 0 "[ . 1 . ]"
1 45 ARG 1.623 0.162 16 0 "[ . 1 . ]"
1 46 LYS 9.696 0.508 12 1 "[ . 1 + . ]"
1 47 ILE 7.393 0.399 19 0 "[ . 1 . ]"
1 48 VAL 0.105 0.105 10 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 LEU HA 1 2 GLU H . . 2.500 2.409 2.227 2.540 0.040 11 0 "[ . 1 . ]" 1
2 1 1 LEU QB 1 2 GLU H . . 4.500 2.720 2.097 3.997 . 0 0 "[ . 1 . ]" 1
3 1 2 GLU H 1 2 GLU HA . . 3.000 2.888 2.780 2.983 . 0 0 "[ . 1 . ]" 1
4 1 2 GLU H 1 2 GLU QB . . 2.500 2.338 2.165 2.510 0.010 17 0 "[ . 1 . ]" 1
5 1 2 GLU H 1 2 GLU HG2 . . 4.500 3.606 1.993 4.534 0.034 10 0 "[ . 1 . ]" 1
6 1 2 GLU H 1 2 GLU HG3 . . 4.500 3.497 2.382 4.531 0.031 13 0 "[ . 1 . ]" 1
7 1 2 GLU H 1 3 GLU H . . 4.500 4.030 3.623 4.575 0.075 7 0 "[ . 1 . ]" 1
8 1 2 GLU HA 1 3 GLU H . . 2.500 2.435 2.237 2.551 0.051 11 0 "[ . 1 . ]" 1
9 1 3 GLU H 1 3 GLU HA . . 3.000 2.761 2.418 2.887 . 0 0 "[ . 1 . ]" 1
10 1 3 GLU H 1 3 GLU HB2 . . 3.500 3.190 2.026 3.618 0.118 13 0 "[ . 1 . ]" 1
11 1 3 GLU H 1 3 GLU HB3 . . 3.500 2.694 2.396 3.513 0.013 17 0 "[ . 1 . ]" 1
12 1 3 GLU H 1 3 GLU HG2 . . 3.500 2.363 1.922 3.633 0.133 17 0 "[ . 1 . ]" 1
13 1 3 GLU H 1 3 GLU HG3 . . 3.500 3.160 2.286 3.579 0.079 14 0 "[ . 1 . ]" 1
14 1 3 GLU H 1 4 MET H . . 4.000 3.209 2.542 4.214 0.214 11 0 "[ . 1 . ]" 1
15 1 3 GLU HA 1 3 GLU HG2 . . 3.500 3.391 2.279 3.640 0.140 13 0 "[ . 1 . ]" 1
16 1 3 GLU HA 1 3 GLU HG3 . . 3.500 3.290 2.019 3.590 0.090 12 0 "[ . 1 . ]" 1
17 1 3 GLU HA 1 4 MET H . . 2.500 2.603 1.856 2.823 0.323 7 0 "[ . 1 . ]" 1
18 1 3 GLU HA 1 6 THR H . . 3.500 2.991 2.598 3.722 0.222 14 0 "[ . 1 . ]" 1
19 1 3 GLU HB2 1 4 MET H . . 4.500 4.125 3.316 4.453 . 0 0 "[ . 1 . ]" 1
20 1 3 GLU HB3 1 4 MET H . . 4.500 3.825 1.918 4.362 0.082 11 0 "[ . 1 . ]" 1
21 1 3 GLU HG2 1 4 MET H . . 3.500 3.517 2.785 3.658 0.158 11 0 "[ . 1 . ]" 1
22 1 3 GLU HG3 1 4 MET H . . 3.500 3.575 3.119 3.791 0.291 17 0 "[ . 1 . ]" 1
23 1 4 MET H 1 4 MET HA . . 3.000 2.846 2.157 2.999 . 0 0 "[ . 1 . ]" 1
24 1 4 MET H 1 4 MET HB2 . . 3.500 2.899 2.377 3.612 0.112 11 0 "[ . 1 . ]" 1
25 1 4 MET H 1 4 MET HB3 . . 3.500 3.146 2.482 3.791 0.291 11 0 "[ . 1 . ]" 1
26 1 4 MET H 1 5 MET H . . 3.000 2.364 1.896 3.094 0.104 14 0 "[ . 1 . ]" 1
27 1 4 MET HA 1 4 MET HG2 . . 3.500 3.146 2.346 3.613 0.113 15 0 "[ . 1 . ]" 1
28 1 4 MET HA 1 4 MET HG3 . . 3.500 2.910 2.327 3.621 0.121 17 0 "[ . 1 . ]" 1
29 1 4 MET HA 1 5 MET H . . 3.500 3.510 2.890 3.599 0.099 7 0 "[ . 1 . ]" 1
30 1 4 MET HA 1 7 ALA H . . 3.500 3.390 3.103 3.805 0.305 14 0 "[ . 1 . ]" 1
31 1 4 MET HA 1 7 ALA MB . . 4.500 2.701 2.277 3.689 . 0 0 "[ . 1 . ]" 1
32 1 5 MET H 1 5 MET HA . . 3.000 2.807 2.107 2.877 . 0 0 "[ . 1 . ]" 1
33 1 5 MET H 1 5 MET QB . . 2.500 2.317 1.811 2.628 0.189 7 0 "[ . 1 . ]" 1
34 1 5 MET H 1 5 MET HG2 . . 3.500 3.054 2.062 3.672 0.172 13 0 "[ . 1 . ]" 1
35 1 5 MET H 1 5 MET HG3 . . 3.500 2.886 2.152 3.885 0.385 13 0 "[ . 1 . ]" 1
36 1 5 MET H 1 6 THR H . . 2.500 2.516 2.342 2.654 0.154 14 0 "[ . 1 . ]" 1
37 1 5 MET HA 1 5 MET QB . . 4.000 2.319 2.122 2.574 . 0 0 "[ . 1 . ]" 1
38 1 5 MET HA 1 5 MET HG2 . . 3.500 2.941 2.228 3.628 0.128 11 0 "[ . 1 . ]" 1
39 1 5 MET HA 1 5 MET HG3 . . 3.500 3.172 2.357 3.622 0.122 10 0 "[ . 1 . ]" 1
40 1 5 MET HA 1 6 THR H . . 3.500 3.471 2.490 3.557 0.057 13 0 "[ . 1 . ]" 1
41 1 5 MET HA 1 7 ALA H . . 4.500 4.392 4.158 4.512 0.012 6 0 "[ . 1 . ]" 1
42 1 5 MET HA 1 8 CYS H . . 4.000 3.719 3.320 4.180 0.180 14 0 "[ . 1 . ]" 1
43 1 6 THR H 1 6 THR HA . . 3.000 2.880 2.847 2.944 . 0 0 "[ . 1 . ]" 1
44 1 6 THR H 1 6 THR HB . . 3.000 2.586 2.487 3.081 0.081 14 0 "[ . 1 . ]" 1
45 1 6 THR H 1 7 ALA H . . 2.500 2.473 1.964 2.546 0.046 16 0 "[ . 1 . ]" 1
46 1 6 THR HA 1 6 THR MG . . 3.500 2.348 2.237 2.398 . 0 0 "[ . 1 . ]" 1
47 1 6 THR HA 1 7 ALA H . . 3.500 3.542 3.523 3.623 0.123 14 0 "[ . 1 . ]" 1
48 1 6 THR HB 1 6 THR MG . . 3.500 2.157 2.148 2.169 . 0 0 "[ . 1 . ]" 1
49 1 6 THR MG 1 7 ALA H . . 4.500 3.683 3.464 3.733 . 0 0 "[ . 1 . ]" 1
50 1 6 THR MG 1 9 GLN HE22 . . 4.500 3.494 2.553 4.760 0.260 17 0 "[ . 1 . ]" 1
51 1 7 ALA H 1 7 ALA HA . . 3.000 2.872 2.781 2.930 . 0 0 "[ . 1 . ]" 1
52 1 7 ALA H 1 7 ALA MB . . 3.500 2.253 2.214 2.296 . 0 0 "[ . 1 . ]" 1
53 1 7 ALA HA 1 7 ALA MB . . 3.500 2.137 2.126 2.144 . 0 0 "[ . 1 . ]" 1
54 1 7 ALA HA 1 8 CYS H . . 3.500 3.553 3.515 3.572 0.072 15 0 "[ . 1 . ]" 1
55 1 7 ALA MB 1 8 CYS H . . 4.000 2.352 2.093 3.113 . 0 0 "[ . 1 . ]" 1
56 1 8 CYS H 1 8 CYS HA . . 3.000 2.956 2.925 2.993 . 0 0 "[ . 1 . ]" 1
57 1 8 CYS H 1 8 CYS QB . . 3.500 2.551 2.315 2.894 . 0 0 "[ . 1 . ]" 1
58 1 8 CYS H 1 9 GLN H . . 3.500 3.445 2.661 3.679 0.179 5 0 "[ . 1 . ]" 1
59 1 8 CYS HA 1 8 CYS QB . . 3.500 2.311 2.131 2.416 . 0 0 "[ . 1 . ]" 1
60 1 8 CYS HA 1 9 GLN H . . 2.500 2.532 2.425 2.764 0.264 5 0 "[ . 1 . ]" 1
61 1 8 CYS QB 1 9 GLN H . . 4.500 3.872 1.882 4.062 0.118 5 0 "[ . 1 . ]" 1
62 1 9 GLN H 1 9 GLN HA . . 3.000 2.857 2.464 2.990 . 0 0 "[ . 1 . ]" 1
63 1 9 GLN H 1 9 GLN QB . . 2.500 2.284 2.065 2.483 . 0 0 "[ . 1 . ]" 1
64 1 9 GLN H 1 9 GLN QG . . 4.500 3.539 1.986 4.060 0.014 2 0 "[ . 1 . ]" 1
65 1 9 GLN H 1 10 GLY H . . 4.500 3.521 1.966 4.577 0.077 7 0 "[ . 1 . ]" 1
66 1 9 GLN HA 1 9 GLN QB . . 3.500 2.351 2.103 2.515 . 0 0 "[ . 1 . ]" 1
67 1 9 GLN HA 1 9 GLN QG . . 4.500 2.621 2.131 3.569 . 0 0 "[ . 1 . ]" 1
68 1 9 GLN HA 1 10 GLY H . . 3.500 2.788 2.110 3.554 0.054 9 0 "[ . 1 . ]" 1
69 1 10 GLY H 1 10 GLY QA . . 3.500 2.262 2.169 2.500 . 0 0 "[ . 1 . ]" 1
70 1 10 GLY H 1 11 VAL H . . 3.000 2.736 2.127 3.125 0.125 7 0 "[ . 1 . ]" 1
71 1 10 GLY QA 1 11 VAL H . . 3.500 2.644 2.163 2.894 . 0 0 "[ . 1 . ]" 1
72 1 11 VAL H 1 11 VAL HA . . 3.000 2.685 2.166 2.905 . 0 0 "[ . 1 . ]" 1
73 1 11 VAL H 1 11 VAL HB . . 2.500 2.530 2.356 2.654 0.154 10 0 "[ . 1 . ]" 1
74 1 11 VAL H 1 11 VAL QG . . 4.500 2.333 1.990 3.091 0.010 13 0 "[ . 1 . ]" 1
75 1 11 VAL H 1 12 GLY H . . 2.500 2.557 2.403 2.704 0.204 7 0 "[ . 1 . ]" 1
76 1 11 VAL HA 1 11 VAL HB . . 2.500 2.395 2.297 2.518 0.018 6 0 "[ . 1 . ]" 1
77 1 11 VAL HA 1 11 VAL QG . . 3.500 2.204 2.152 2.226 . 0 0 "[ . 1 . ]" 1
78 1 11 VAL HA 1 12 GLY H . . 3.500 3.256 2.450 3.527 0.027 1 0 "[ . 1 . ]" 1
79 1 11 VAL HB 1 12 GLY H . . 4.500 4.059 3.874 4.340 . 0 0 "[ . 1 . ]" 1
80 1 11 VAL QG 1 12 GLY H . . 5.000 2.581 2.066 3.606 . 0 0 "[ . 1 . ]" 1
81 1 12 GLY H 1 12 GLY QA . . 3.500 2.354 2.163 2.528 . 0 0 "[ . 1 . ]" 1
82 1 12 GLY H 1 13 GLY H . . 3.000 2.716 1.996 3.047 0.047 13 0 "[ . 1 . ]" 1
83 1 12 GLY QA 1 13 GLY H . . 3.500 2.602 2.239 2.883 . 0 0 "[ . 1 . ]" 1
84 1 13 GLY HA2 1 14 PRO HD2 . . 3.500 2.746 2.401 3.521 0.021 16 0 "[ . 1 . ]" 1
85 1 13 GLY HA2 1 14 PRO HD3 . . 3.500 2.548 2.134 3.162 . 0 0 "[ . 1 . ]" 1
86 1 13 GLY HA2 1 15 GLY H . . 5.000 4.875 4.472 5.080 0.080 17 0 "[ . 1 . ]" 1
87 1 13 GLY HA3 1 14 PRO HD2 . . 3.500 2.450 2.116 3.116 . 0 0 "[ . 1 . ]" 1
88 1 13 GLY HA3 1 14 PRO HD3 . . 3.500 3.247 2.488 3.561 0.061 7 0 "[ . 1 . ]" 1
89 1 13 GLY HA3 1 15 GLY H . . 4.500 4.121 3.612 4.525 0.025 1 0 "[ . 1 . ]" 1
90 1 14 PRO HA 1 15 GLY H . . 3.500 3.483 3.445 3.511 0.011 4 0 "[ . 1 . ]" 1
91 1 14 PRO HA 1 17 LYS HB2 . . 3.500 2.785 2.111 3.540 0.040 15 0 "[ . 1 . ]" 1
92 1 14 PRO HA 1 17 LYS HB3 . . 3.500 3.296 2.613 3.635 0.135 10 0 "[ . 1 . ]" 1
93 1 14 PRO HA 1 17 LYS QG . . 5.500 3.812 2.937 4.953 . 0 0 "[ . 1 . ]" 1
94 1 14 PRO HA 1 18 ALA H . . 4.500 4.221 4.020 4.526 0.026 6 0 "[ . 1 . ]" 1
95 1 14 PRO HB2 1 15 GLY H . . 3.500 2.508 2.139 2.959 . 0 0 "[ . 1 . ]" 1
96 1 14 PRO HB3 1 15 GLY H . . 3.500 3.635 3.540 3.728 0.228 16 0 "[ . 1 . ]" 1
97 1 14 PRO HG2 1 15 GLY H . . 4.000 2.259 1.969 3.785 0.031 7 0 "[ . 1 . ]" 1
98 1 14 PRO HG3 1 15 GLY H . . 4.000 3.640 3.469 4.172 0.172 19 0 "[ . 1 . ]" 1
99 1 15 GLY H 1 15 GLY QA . . 3.500 2.217 2.172 2.249 . 0 0 "[ . 1 . ]" 1
100 1 15 GLY H 1 16 HIS H . . 3.000 3.039 2.884 3.219 0.219 17 0 "[ . 1 . ]" 1
101 1 15 GLY QA 1 16 HIS H . . 3.500 2.717 2.542 2.865 . 0 0 "[ . 1 . ]" 1
102 1 15 GLY QA 1 18 ALA MB . . 4.500 2.865 2.453 3.070 . 0 0 "[ . 1 . ]" 1
103 1 16 HIS H 1 16 HIS HA . . 3.000 2.958 2.915 3.001 0.001 18 0 "[ . 1 . ]" 1
104 1 16 HIS H 1 16 HIS QB . . 3.500 2.363 2.088 2.633 . 0 0 "[ . 1 . ]" 1
105 1 16 HIS HA 1 16 HIS QB . . 4.500 2.398 2.196 2.484 . 0 0 "[ . 1 . ]" 1
106 1 16 HIS HA 1 19 ARG H . . 2.500 2.634 2.596 2.671 0.171 6 0 "[ . 1 . ]" 1
107 1 16 HIS HA 1 19 ARG HB2 . . 3.000 2.798 2.345 3.033 0.033 8 0 "[ . 1 . ]" 1
108 1 16 HIS HA 1 19 ARG HB3 . . 3.000 2.463 2.183 3.006 0.006 17 0 "[ . 1 . ]" 1
109 1 16 HIS HA 1 19 ARG QG . . 5.500 4.276 3.805 4.581 . 0 0 "[ . 1 . ]" 1
110 1 16 HIS HA 1 20 VAL H . . 4.500 3.742 3.203 4.107 . 0 0 "[ . 1 . ]" 1
111 1 16 HIS QB 1 17 LYS H . . 4.500 2.999 2.704 3.885 . 0 0 "[ . 1 . ]" 1
112 1 16 HIS QB 1 20 VAL QG . . 6.500 4.170 3.690 4.365 . 0 0 "[ . 1 . ]" 1
113 1 16 HIS HD2 1 20 VAL QG . . 4.000 2.893 2.349 3.353 . 0 0 "[ . 1 . ]" 1
114 1 17 LYS H 1 18 ALA H . . 2.500 2.448 1.909 2.534 0.091 6 0 "[ . 1 . ]" 1
115 1 17 LYS H 1 19 ARG H . . 4.500 3.763 1.987 4.092 0.013 12 0 "[ . 1 . ]" 1
116 1 17 LYS HA 1 17 LYS HB2 . . 3.000 2.768 2.469 3.018 0.018 17 0 "[ . 1 . ]" 1
117 1 17 LYS HA 1 17 LYS HB3 . . 2.500 2.803 2.529 3.045 0.545 8 9 "[ **-*+ 1 ** * * ]" 1
118 1 17 LYS HA 1 17 LYS QG . . 4.500 2.641 2.151 3.120 . 0 0 "[ . 1 . ]" 1
119 1 17 LYS HA 1 18 ALA H . . 3.500 3.509 3.477 3.548 0.048 12 0 "[ . 1 . ]" 1
120 1 17 LYS HA 1 19 ARG H . . 4.500 4.257 4.106 4.332 . 0 0 "[ . 1 . ]" 1
121 1 17 LYS HA 1 20 VAL H . . 3.500 3.345 2.996 3.524 0.024 16 0 "[ . 1 . ]" 1
122 1 17 LYS HA 1 20 VAL HB . . 3.000 2.803 2.296 3.141 0.141 13 0 "[ . 1 . ]" 1
123 1 17 LYS HA 1 20 VAL QG . . 5.500 2.603 1.979 3.337 0.021 9 0 "[ . 1 . ]" 1
124 1 17 LYS HA 1 21 LEU H . . 4.500 3.859 3.650 4.095 . 0 0 "[ . 1 . ]" 1
125 1 17 LYS QE 1 20 VAL QG . . 5.500 3.502 2.967 4.092 . 0 0 "[ . 1 . ]" 1
126 1 18 ALA H 1 18 ALA HA . . 3.000 2.883 2.850 2.905 . 0 0 "[ . 1 . ]" 1
127 1 18 ALA H 1 18 ALA MB . . 3.500 2.211 2.147 2.278 . 0 0 "[ . 1 . ]" 1
128 1 18 ALA H 1 19 ARG H . . 2.500 2.533 2.512 2.583 0.083 6 0 "[ . 1 . ]" 1
129 1 18 ALA H 1 20 VAL H . . 4.500 3.980 3.858 4.068 . 0 0 "[ . 1 . ]" 1
130 1 18 ALA HA 1 18 ALA MB . . 3.500 2.151 2.133 2.171 . 0 0 "[ . 1 . ]" 1
131 1 18 ALA HA 1 19 ARG H . . 4.500 3.634 3.614 3.652 . 0 0 "[ . 1 . ]" 1
132 1 18 ALA HA 1 21 LEU H . . 4.500 3.558 3.339 3.870 . 0 0 "[ . 1 . ]" 1
133 1 18 ALA HA 1 21 LEU QB . . 4.000 2.666 2.397 2.974 . 0 0 "[ . 1 . ]" 1
134 1 18 ALA MB 1 19 ARG H . . 3.500 2.665 2.459 2.771 . 0 0 "[ . 1 . ]" 1
135 1 19 ARG H 1 19 ARG HA . . 3.000 2.878 2.858 2.897 . 0 0 "[ . 1 . ]" 1
136 1 19 ARG H 1 19 ARG HB2 . . 3.500 2.432 2.227 2.636 . 0 0 "[ . 1 . ]" 1
137 1 19 ARG H 1 19 ARG HB3 . . 2.500 2.548 2.389 2.778 0.278 12 0 "[ . 1 . ]" 1
138 1 19 ARG H 1 19 ARG QG . . 4.500 3.965 3.857 4.057 . 0 0 "[ . 1 . ]" 1
139 1 19 ARG H 1 20 VAL H . . 2.500 2.510 2.423 2.533 0.033 5 0 "[ . 1 . ]" 1
140 1 19 ARG H 1 21 LEU H . . 4.500 4.035 3.955 4.104 . 0 0 "[ . 1 . ]" 1
141 1 19 ARG HA 1 20 VAL H . . 3.500 3.522 3.497 3.539 0.039 1 0 "[ . 1 . ]" 1
142 1 19 ARG HA 1 21 LEU H . . 4.500 4.473 4.368 4.513 0.013 11 0 "[ . 1 . ]" 1
143 1 19 ARG HA 1 22 ALA MB . . 3.500 2.540 2.310 2.668 . 0 0 "[ . 1 . ]" 1
144 1 19 ARG HB2 1 20 VAL H . . 4.500 3.819 3.554 4.002 . 0 0 "[ . 1 . ]" 1
145 1 19 ARG HB3 1 20 VAL H . . 3.500 2.674 2.477 2.909 . 0 0 "[ . 1 . ]" 1
146 1 19 ARG QG 1 20 VAL H . . 4.500 3.856 3.513 4.034 . 0 0 "[ . 1 . ]" 1
147 1 20 VAL H 1 20 VAL HA . . 3.000 2.874 2.846 2.897 . 0 0 "[ . 1 . ]" 1
148 1 20 VAL H 1 20 VAL HB . . 2.500 2.305 2.198 2.493 . 0 0 "[ . 1 . ]" 1
149 1 20 VAL H 1 20 VAL QG . . 3.500 2.456 2.119 2.673 . 0 0 "[ . 1 . ]" 1
150 1 20 VAL H 1 21 LEU H . . 2.500 2.534 2.497 2.572 0.072 17 0 "[ . 1 . ]" 1
151 1 20 VAL H 1 22 ALA H . . 4.500 4.134 4.074 4.202 . 0 0 "[ . 1 . ]" 1
152 1 20 VAL HA 1 20 VAL HB . . 3.000 2.897 2.678 3.040 0.040 12 0 "[ . 1 . ]" 1
153 1 20 VAL HA 1 20 VAL QG . . 3.500 2.160 2.138 2.194 . 0 0 "[ . 1 . ]" 1
154 1 20 VAL HA 1 21 LEU H . . 3.500 3.559 3.547 3.578 0.078 10 0 "[ . 1 . ]" 1
155 1 20 VAL HA 1 23 GLU H . . 3.500 3.404 3.356 3.458 . 0 0 "[ . 1 . ]" 1
156 1 20 VAL HA 1 23 GLU HB2 . . 3.000 3.018 2.968 3.042 0.042 1 0 "[ . 1 . ]" 1
157 1 20 VAL HA 1 23 GLU HB3 . . 3.000 2.996 2.867 3.024 0.024 1 0 "[ . 1 . ]" 1
158 1 20 VAL HA 1 23 GLU QG . . 5.500 4.424 4.107 4.723 . 0 0 "[ . 1 . ]" 1
159 1 20 VAL HA 1 24 ALA H . . 4.500 4.200 4.117 4.254 . 0 0 "[ . 1 . ]" 1
160 1 20 VAL QG 1 24 ALA H . . 7.000 4.191 4.048 4.377 . 0 0 "[ . 1 . ]" 1
161 1 20 VAL QG 1 24 ALA MB . . 6.500 3.536 3.340 3.705 . 0 0 "[ . 1 . ]" 1
162 1 21 LEU H 1 21 LEU HA . . 3.000 2.858 2.833 2.883 . 0 0 "[ . 1 . ]" 1
163 1 21 LEU H 1 21 LEU QB . . 3.500 2.254 2.208 2.316 . 0 0 "[ . 1 . ]" 1
164 1 21 LEU H 1 21 LEU MD1 . . 5.500 4.186 4.114 4.286 . 0 0 "[ . 1 . ]" 1
165 1 21 LEU H 1 21 LEU MD2 . . 5.000 4.240 4.160 4.385 . 0 0 "[ . 1 . ]" 1
166 1 21 LEU H 1 21 LEU HG . . 4.500 4.458 4.412 4.508 0.008 15 0 "[ . 1 . ]" 1
167 1 21 LEU HA 1 22 ALA H . . 4.500 3.632 3.610 3.653 . 0 0 "[ . 1 . ]" 1
168 1 21 LEU HA 1 24 ALA MB . . 3.500 2.637 2.602 2.665 . 0 0 "[ . 1 . ]" 1
169 1 21 LEU QB 1 22 ALA H . . 4.000 2.328 2.242 2.414 . 0 0 "[ . 1 . ]" 1
170 1 21 LEU MD1 1 22 ALA H . . 5.500 4.484 4.419 4.531 . 0 0 "[ . 1 . ]" 1
171 1 21 LEU MD1 1 25 MET HG2 . . 4.500 2.765 2.315 3.658 . 0 0 "[ . 1 . ]" 1
172 1 21 LEU MD1 1 25 MET HG3 . . 4.500 3.244 2.880 3.702 . 0 0 "[ . 1 . ]" 1
173 1 21 LEU MD2 1 22 ALA H . . 5.500 3.743 3.370 3.979 . 0 0 "[ . 1 . ]" 1
174 1 21 LEU MD2 1 25 MET HG2 . . 4.500 3.642 3.248 3.799 . 0 0 "[ . 1 . ]" 1
175 1 21 LEU MD2 1 25 MET HG3 . . 4.500 3.354 3.102 3.757 . 0 0 "[ . 1 . ]" 1
176 1 21 LEU HG 1 22 ALA H . . 3.500 3.489 3.373 3.537 0.037 6 0 "[ . 1 . ]" 1
177 1 21 LEU HG 1 25 MET HB2 . . 4.500 3.898 3.574 4.560 0.060 17 0 "[ . 1 . ]" 1
178 1 21 LEU HG 1 25 MET HB3 . . 4.500 4.233 3.218 4.629 0.129 9 0 "[ . 1 . ]" 1
179 1 22 ALA H 1 22 ALA HA . . 3.000 2.760 2.732 2.783 . 0 0 "[ . 1 . ]" 1
180 1 22 ALA H 1 22 ALA MB . . 3.500 2.224 2.219 2.232 . 0 0 "[ . 1 . ]" 1
181 1 22 ALA HA 1 22 ALA MB . . 3.500 2.137 2.127 2.141 . 0 0 "[ . 1 . ]" 1
182 1 22 ALA HA 1 23 GLU H . . 4.500 3.568 3.556 3.586 . 0 0 "[ . 1 . ]" 1
183 1 22 ALA HA 1 25 MET H . . 3.500 3.461 3.353 3.545 0.045 2 0 "[ . 1 . ]" 1
184 1 22 ALA HA 1 25 MET HG2 . . 4.500 3.794 3.138 4.134 . 0 0 "[ . 1 . ]" 1
185 1 22 ALA HA 1 25 MET HG3 . . 4.500 3.266 2.171 3.923 . 0 0 "[ . 1 . ]" 1
186 1 23 GLU H 1 23 GLU HB2 . . 3.500 2.259 2.217 2.315 . 0 0 "[ . 1 . ]" 1
187 1 23 GLU H 1 23 GLU HB3 . . 3.500 2.667 2.620 2.733 . 0 0 "[ . 1 . ]" 1
188 1 23 GLU H 1 23 GLU QG . . 5.500 3.955 3.898 4.043 . 0 0 "[ . 1 . ]" 1
189 1 23 GLU H 1 24 ALA H . . 2.500 2.547 2.532 2.560 0.060 9 0 "[ . 1 . ]" 1
190 1 23 GLU HA 1 23 GLU HB2 . . 3.000 2.614 2.571 2.661 . 0 0 "[ . 1 . ]" 1
191 1 23 GLU HA 1 23 GLU HB3 . . 3.000 3.037 3.031 3.047 0.047 1 0 "[ . 1 . ]" 1
192 1 23 GLU HA 1 23 GLU QG . . 4.000 2.507 2.304 2.840 . 0 0 "[ . 1 . ]" 1
193 1 23 GLU HA 1 24 ALA H . . 4.500 3.529 3.500 3.552 . 0 0 "[ . 1 . ]" 1
194 1 23 GLU HA 1 25 MET H . . 4.500 4.503 4.393 4.596 0.096 1 0 "[ . 1 . ]" 1
195 1 23 GLU HA 1 27 GLN H . . 4.500 4.508 4.423 4.573 0.073 7 0 "[ . 1 . ]" 1
196 1 23 GLU HB2 1 24 ALA H . . 3.500 3.572 3.559 3.593 0.093 19 0 "[ . 1 . ]" 1
197 1 23 GLU HB3 1 24 ALA H . . 3.500 2.458 2.366 2.568 . 0 0 "[ . 1 . ]" 1
198 1 23 GLU QG 1 24 ALA H . . 5.500 3.942 3.832 4.344 . 0 0 "[ . 1 . ]" 1
199 1 24 ALA H 1 24 ALA HA . . 3.000 2.899 2.884 2.918 . 0 0 "[ . 1 . ]" 1
200 1 24 ALA H 1 24 ALA MB . . 3.500 2.286 2.257 2.308 . 0 0 "[ . 1 . ]" 1
201 1 24 ALA H 1 25 MET H . . 2.500 2.578 2.551 2.609 0.109 2 0 "[ . 1 . ]" 1
202 1 24 ALA HA 1 24 ALA MB . . 3.500 2.164 2.157 2.175 . 0 0 "[ . 1 . ]" 1
203 1 24 ALA HA 1 25 MET H . . 3.500 3.562 3.538 3.596 0.096 11 0 "[ . 1 . ]" 1
204 1 24 ALA HA 1 27 GLN H . . 3.500 3.122 2.988 3.350 . 0 0 "[ . 1 . ]" 1
205 1 24 ALA HA 1 27 GLN HB2 . . 3.000 3.067 3.057 3.097 0.097 11 0 "[ . 1 . ]" 1
206 1 24 ALA HA 1 27 GLN HB3 . . 3.000 2.505 2.311 2.680 . 0 0 "[ . 1 . ]" 1
207 1 24 ALA HA 1 27 GLN QG . . 5.000 4.323 3.823 4.533 . 0 0 "[ . 1 . ]" 1
208 1 24 ALA HA 1 28 VAL H . . 4.500 3.706 3.437 4.023 . 0 0 "[ . 1 . ]" 1
209 1 24 ALA HA 1 28 VAL MG2 . . 4.500 3.363 3.165 3.571 . 0 0 "[ . 1 . ]" 1
210 1 24 ALA MB 1 25 MET H . . 4.000 2.748 2.679 2.859 . 0 0 "[ . 1 . ]" 1
211 1 24 ALA MB 1 28 VAL MG2 . . 4.500 2.799 2.747 2.871 . 0 0 "[ . 1 . ]" 1
212 1 25 MET H 1 25 MET HA . . 3.000 2.894 2.856 2.939 . 0 0 "[ . 1 . ]" 1
213 1 25 MET H 1 25 MET HB2 . . 3.000 2.627 2.050 3.637 0.637 17 5 "[** . 1- * . + ]" 1
214 1 25 MET H 1 25 MET HB3 . . 3.500 3.324 2.829 3.545 0.045 7 0 "[ . 1 . ]" 1
215 1 25 MET H 1 25 MET HG2 . . 3.500 2.780 2.395 3.614 0.114 17 0 "[ . 1 . ]" 1
216 1 25 MET H 1 25 MET HG3 . . 3.500 3.207 2.105 3.629 0.129 10 0 "[ . 1 . ]" 1
217 1 25 MET H 1 26 SER H . . 2.500 2.553 2.456 2.588 0.088 18 0 "[ . 1 . ]" 1
218 1 25 MET H 1 27 GLN H . . 4.500 3.913 3.791 4.047 . 0 0 "[ . 1 . ]" 1
219 1 25 MET HA 1 26 SER H . . 4.500 3.379 3.082 3.589 . 0 0 "[ . 1 . ]" 1
220 1 25 MET HA 1 28 VAL H . . 3.500 3.468 3.139 3.581 0.081 6 0 "[ . 1 . ]" 1
221 1 25 MET HA 1 28 VAL HB . . 3.000 2.861 2.440 3.055 0.055 15 0 "[ . 1 . ]" 1
222 1 25 MET HB3 1 29 THR MG . . 5.500 4.731 3.411 5.794 0.294 1 0 "[ . 1 . ]" 1
223 1 26 SER H 1 26 SER HA . . 3.000 2.916 2.775 2.995 . 0 0 "[ . 1 . ]" 1
224 1 26 SER H 1 26 SER QB . . 3.500 2.506 2.229 3.055 . 0 0 "[ . 1 . ]" 1
225 1 26 SER HA 1 26 SER QB . . 3.500 2.323 2.165 2.389 . 0 0 "[ . 1 . ]" 1
226 1 26 SER HA 1 27 GLN H . . 3.500 3.523 3.403 3.556 0.056 14 0 "[ . 1 . ]" 1
227 1 26 SER HA 1 29 THR MG . . 5.500 3.367 2.119 4.224 . 0 0 "[ . 1 . ]" 1
228 1 26 SER HA 1 30 ASN H . . 4.500 4.227 4.040 4.506 0.006 8 0 "[ . 1 . ]" 1
229 1 26 SER QB 1 27 GLN H . . 4.500 3.047 2.669 3.866 . 0 0 "[ . 1 . ]" 1
230 1 27 GLN H 1 27 GLN HA . . 3.000 2.897 2.860 2.957 . 0 0 "[ . 1 . ]" 1
231 1 27 GLN H 1 27 GLN HB2 . . 3.000 2.412 2.292 2.526 . 0 0 "[ . 1 . ]" 1
232 1 27 GLN H 1 27 GLN HB3 . . 2.500 2.531 2.447 2.620 0.120 18 0 "[ . 1 . ]" 1
233 1 27 GLN H 1 27 GLN QG . . 4.500 3.960 3.900 4.052 . 0 0 "[ . 1 . ]" 1
234 1 27 GLN H 1 28 VAL H . . 2.500 2.492 2.290 2.564 0.064 9 0 "[ . 1 . ]" 1
235 1 27 GLN HA 1 27 GLN QG . . 4.500 2.545 2.348 3.059 . 0 0 "[ . 1 . ]" 1
236 1 27 GLN HA 1 28 VAL H . . 4.500 3.577 3.528 3.608 . 0 0 "[ . 1 . ]" 1
237 1 27 GLN HA 1 30 ASN H . . 3.500 3.419 3.231 3.512 0.012 7 0 "[ . 1 . ]" 1
238 1 27 GLN HA 1 30 ASN HB2 . . 3.000 3.052 3.019 3.101 0.101 2 0 "[ . 1 . ]" 1
239 1 27 GLN HA 1 30 ASN HB3 . . 3.000 2.821 2.400 3.035 0.035 12 0 "[ . 1 . ]" 1
240 1 27 GLN HB2 1 28 VAL H . . 4.500 3.758 3.683 3.868 . 0 0 "[ . 1 . ]" 1
241 1 27 GLN HB3 1 28 VAL H . . 4.500 2.541 2.431 2.663 . 0 0 "[ . 1 . ]" 1
242 1 27 GLN QG 1 28 VAL H . . 5.500 3.834 3.602 3.957 . 0 0 "[ . 1 . ]" 1
243 1 28 VAL H 1 28 VAL HA . . 3.000 2.888 2.869 2.914 . 0 0 "[ . 1 . ]" 1
244 1 28 VAL H 1 28 VAL HB . . 2.500 2.306 2.282 2.337 . 0 0 "[ . 1 . ]" 1
245 1 28 VAL H 1 28 VAL MG1 . . 4.500 3.723 3.703 3.739 . 0 0 "[ . 1 . ]" 1
246 1 28 VAL H 1 28 VAL MG2 . . 4.500 2.323 2.259 2.404 . 0 0 "[ . 1 . ]" 1
247 1 28 VAL H 1 29 THR H . . 2.500 2.532 2.458 2.569 0.069 18 0 "[ . 1 . ]" 1
248 1 28 VAL HA 1 28 VAL HB . . 3.000 3.037 3.027 3.051 0.051 3 0 "[ . 1 . ]" 1
249 1 28 VAL HA 1 28 VAL MG1 . . 3.500 2.499 2.476 2.521 . 0 0 "[ . 1 . ]" 1
250 1 28 VAL HA 1 28 VAL MG2 . . 4.000 2.392 2.360 2.429 . 0 0 "[ . 1 . ]" 1
251 1 28 VAL HA 1 29 THR H . . 4.500 3.596 3.527 3.645 . 0 0 "[ . 1 . ]" 1
252 1 28 VAL HA 1 30 ASN H . . 4.500 4.214 4.067 4.293 . 0 0 "[ . 1 . ]" 1
253 1 28 VAL HA 1 31 SER H . . 4.500 3.353 3.152 3.449 . 0 0 "[ . 1 . ]" 1
254 1 28 VAL HA 1 31 SER QB . . 3.500 2.738 2.626 2.933 . 0 0 "[ . 1 . ]" 1
255 1 28 VAL HA 1 32 ALA H . . 4.500 4.371 4.147 4.502 0.002 2 0 "[ . 1 . ]" 1
256 1 28 VAL HB 1 29 THR H . . 3.000 2.380 2.308 2.530 . 0 0 "[ . 1 . ]" 1
257 1 28 VAL MG1 1 29 THR H . . 4.500 3.182 3.095 3.367 . 0 0 "[ . 1 . ]" 1
258 1 28 VAL MG1 1 32 ALA MB . . 6.500 3.692 3.525 3.995 . 0 0 "[ . 1 . ]" 1
259 1 28 VAL MG2 1 29 THR H . . 4.500 3.840 3.815 3.891 . 0 0 "[ . 1 . ]" 1
260 1 29 THR H 1 29 THR HA . . 3.000 2.731 2.661 2.873 . 0 0 "[ . 1 . ]" 1
261 1 29 THR H 1 29 THR HB . . 2.500 2.308 2.107 3.039 0.539 8 1 "[ . + 1 . ]" 1
262 1 29 THR H 1 29 THR MG . . 3.500 3.051 2.021 3.368 . 0 0 "[ . 1 . ]" 1
263 1 29 THR H 1 30 ASN H . . 3.000 2.736 2.580 2.829 . 0 0 "[ . 1 . ]" 1
264 1 29 THR HA 1 29 THR MG . . 3.500 2.536 2.211 3.196 . 0 0 "[ . 1 . ]" 1
265 1 29 THR HA 1 30 ASN H . . 3.500 3.551 3.476 3.583 0.083 6 0 "[ . 1 . ]" 1
266 1 29 THR HA 1 32 ALA H . . 3.500 3.369 3.134 3.516 0.016 3 0 "[ . 1 . ]" 1
267 1 29 THR HA 1 32 ALA MB . . 3.500 2.617 2.588 2.657 . 0 0 "[ . 1 . ]" 1
268 1 29 THR HA 1 33 THR H . . 4.500 4.187 4.121 4.265 . 0 0 "[ . 1 . ]" 1
269 1 29 THR HB 1 29 THR MG . . 3.500 2.088 2.028 2.158 . 0 0 "[ . 1 . ]" 1
270 1 29 THR HB 1 30 ASN H . . 3.500 3.031 2.678 3.773 0.273 19 0 "[ . 1 . ]" 1
271 1 29 THR MG 1 30 ASN H . . 5.500 3.377 2.140 4.008 . 0 0 "[ . 1 . ]" 1
272 1 30 ASN H 1 30 ASN HA . . 3.000 2.888 2.876 2.906 . 0 0 "[ . 1 . ]" 1
273 1 30 ASN H 1 30 ASN HB2 . . 2.500 2.504 2.339 2.740 0.240 2 0 "[ . 1 . ]" 1
274 1 30 ASN H 1 30 ASN HB3 . . 3.000 2.710 2.532 2.867 . 0 0 "[ . 1 . ]" 1
275 1 30 ASN H 1 31 SER H . . 2.500 2.500 2.382 2.572 0.072 2 0 "[ . 1 . ]" 1
276 1 30 ASN H 1 33 THR H . . 4.500 4.384 4.241 4.463 . 0 0 "[ . 1 . ]" 1
277 1 30 ASN HA 1 31 SER H . . 3.500 3.541 3.528 3.564 0.064 6 0 "[ . 1 . ]" 1
278 1 30 ASN HA 1 32 ALA H . . 4.500 4.133 3.961 4.240 . 0 0 "[ . 1 . ]" 1
279 1 30 ASN HA 1 33 THR H . . 3.500 2.954 2.843 3.054 . 0 0 "[ . 1 . ]" 1
280 1 30 ASN HA 1 33 THR HB . . 2.500 2.193 2.135 2.274 . 0 0 "[ . 1 . ]" 1
281 1 30 ASN HA 1 33 THR MG . . 5.500 2.685 2.547 2.755 . 0 0 "[ . 1 . ]" 1
282 1 30 ASN HA 1 34 ILE H . . 4.500 4.180 4.029 4.320 . 0 0 "[ . 1 . ]" 1
283 1 30 ASN HB2 1 31 SER H . . 3.500 3.721 3.561 3.979 0.479 5 0 "[ . 1 . ]" 1
284 1 30 ASN HB2 1 33 THR MG . . 5.500 4.338 4.065 4.474 . 0 0 "[ . 1 . ]" 1
285 1 30 ASN HB3 1 31 SER H . . 4.000 2.582 2.427 2.686 . 0 0 "[ . 1 . ]" 1
286 1 30 ASN HB3 1 33 THR MG . . 5.500 4.487 4.453 4.529 . 0 0 "[ . 1 . ]" 1
287 1 30 ASN HD21 1 34 ILE MD . . 5.500 3.546 2.736 4.459 . 0 0 "[ . 1 . ]" 1
288 1 30 ASN HD22 1 34 ILE MD . . 5.500 3.222 2.672 3.766 . 0 0 "[ . 1 . ]" 1
289 1 31 SER H 1 31 SER HA . . 3.000 2.871 2.845 2.887 . 0 0 "[ . 1 . ]" 1
290 1 31 SER H 1 31 SER QB . . 3.500 2.367 2.290 2.543 . 0 0 "[ . 1 . ]" 1
291 1 31 SER H 1 32 ALA H . . 2.500 2.570 2.540 2.597 0.097 3 0 "[ . 1 . ]" 1
292 1 31 SER HA 1 31 SER QB . . 3.500 2.364 2.169 2.403 . 0 0 "[ . 1 . ]" 1
293 1 31 SER HA 1 32 ALA H . . 4.500 3.521 3.467 3.559 . 0 0 "[ . 1 . ]" 1
294 1 31 SER HA 1 34 ILE H . . 3.500 3.446 3.257 3.531 0.031 4 0 "[ . 1 . ]" 1
295 1 31 SER HA 1 34 ILE HB . . 3.000 2.913 2.490 3.033 0.033 17 0 "[ . 1 . ]" 1
296 1 31 SER HA 1 34 ILE QG . . 5.500 3.167 2.679 3.705 . 0 0 "[ . 1 . ]" 1
297 1 31 SER QB 1 32 ALA H . . 4.000 2.906 2.709 3.584 . 0 0 "[ . 1 . ]" 1
298 1 32 ALA H 1 32 ALA HA . . 3.000 2.938 2.899 2.976 . 0 0 "[ . 1 . ]" 1
299 1 32 ALA H 1 32 ALA MB . . 3.500 2.300 2.253 2.366 . 0 0 "[ . 1 . ]" 1
300 1 32 ALA H 1 33 THR H . . 2.500 2.459 2.302 2.529 0.029 5 0 "[ . 1 . ]" 1
301 1 32 ALA H 1 34 ILE H . . 4.500 3.877 3.753 3.946 . 0 0 "[ . 1 . ]" 1
302 1 32 ALA HA 1 32 ALA MB . . 3.500 2.101 2.085 2.144 . 0 0 "[ . 1 . ]" 1
303 1 32 ALA HA 1 33 THR H . . 4.500 3.576 3.556 3.593 . 0 0 "[ . 1 . ]" 1
304 1 32 ALA HA 1 35 MET QB . . 3.500 2.858 2.766 2.958 . 0 0 "[ . 1 . ]" 1
305 1 32 ALA HA 1 35 MET HG2 . . 3.500 2.222 1.949 2.674 0.051 14 0 "[ . 1 . ]" 1
306 1 32 ALA HA 1 35 MET HG3 . . 3.500 2.794 2.593 3.583 0.083 14 0 "[ . 1 . ]" 1
307 1 32 ALA HA 1 36 MET H . . 4.500 4.299 4.030 4.439 . 0 0 "[ . 1 . ]" 1
308 1 32 ALA MB 1 33 THR H . . 4.000 2.915 2.772 3.050 . 0 0 "[ . 1 . ]" 1
309 1 32 ALA MB 1 35 MET HG2 . . 4.500 3.669 2.707 3.820 . 0 0 "[ . 1 . ]" 1
310 1 32 ALA MB 1 35 MET HG3 . . 4.500 3.694 3.594 3.739 . 0 0 "[ . 1 . ]" 1
311 1 33 THR H 1 33 THR HA . . 3.000 2.877 2.857 2.894 . 0 0 "[ . 1 . ]" 1
312 1 33 THR H 1 33 THR HB . . 3.000 2.153 2.138 2.185 . 0 0 "[ . 1 . ]" 1
313 1 33 THR H 1 33 THR MG . . 4.000 3.144 3.105 3.197 . 0 0 "[ . 1 . ]" 1
314 1 33 THR H 1 34 ILE H . . 2.500 2.513 2.477 2.528 0.028 18 0 "[ . 1 . ]" 1
315 1 33 THR HA 1 33 THR MG . . 4.000 3.150 3.122 3.167 . 0 0 "[ . 1 . ]" 1
316 1 33 THR HA 1 34 ILE H . . 3.500 3.525 3.512 3.541 0.041 11 0 "[ . 1 . ]" 1
317 1 33 THR HA 1 36 MET H . . 3.500 3.055 2.836 3.318 . 0 0 "[ . 1 . ]" 1
318 1 33 THR HA 1 36 MET QB . . 3.500 2.801 2.620 2.972 . 0 0 "[ . 1 . ]" 1
319 1 33 THR HA 1 36 MET HG2 . . 3.500 2.734 2.010 3.513 0.013 14 0 "[ . 1 . ]" 1
320 1 33 THR HA 1 36 MET HG3 . . 3.500 2.862 2.356 3.605 0.105 5 0 "[ . 1 . ]" 1
321 1 33 THR HB 1 33 THR MG . . 4.000 2.156 2.143 2.166 . 0 0 "[ . 1 . ]" 1
322 1 33 THR HB 1 34 ILE H . . 3.500 3.540 3.523 3.561 0.061 7 0 "[ . 1 . ]" 1
323 1 33 THR MG 1 34 ILE H . . 4.500 2.582 2.511 2.661 . 0 0 "[ . 1 . ]" 1
324 1 33 THR MG 1 37 GLN HE21 . . 4.500 3.486 2.814 3.643 . 0 0 "[ . 1 . ]" 1
325 1 33 THR MG 1 37 GLN HE22 . . 4.500 3.604 3.284 3.726 . 0 0 "[ . 1 . ]" 1
326 1 33 THR MG 1 37 GLN QG . . 6.500 4.747 4.681 4.777 . 0 0 "[ . 1 . ]" 1
327 1 34 ILE H 1 34 ILE HB . . 3.000 2.346 2.151 2.575 . 0 0 "[ . 1 . ]" 1
328 1 34 ILE H 1 34 ILE MD . . 4.500 3.714 3.320 3.837 . 0 0 "[ . 1 . ]" 1
329 1 34 ILE H 1 34 ILE QG . . 4.500 2.489 2.367 2.699 . 0 0 "[ . 1 . ]" 1
330 1 34 ILE H 1 34 ILE MG . . 4.500 3.730 3.615 3.830 . 0 0 "[ . 1 . ]" 1
331 1 34 ILE H 1 35 MET H . . 2.500 2.579 2.551 2.611 0.111 14 0 "[ . 1 . ]" 1
332 1 34 ILE H 1 36 MET H . . 4.500 4.143 4.028 4.217 . 0 0 "[ . 1 . ]" 1
333 1 34 ILE HA 1 34 ILE HB . . 3.000 3.019 3.008 3.035 0.035 17 0 "[ . 1 . ]" 1
334 1 34 ILE HA 1 35 MET H . . 4.500 3.552 3.427 3.599 . 0 0 "[ . 1 . ]" 1
335 1 34 ILE HA 1 37 GLN HB2 . . 3.500 3.458 3.236 3.538 0.038 12 0 "[ . 1 . ]" 1
336 1 34 ILE HA 1 37 GLN HB3 . . 3.500 2.266 2.149 2.456 . 0 0 "[ . 1 . ]" 1
337 1 34 ILE HA 1 37 GLN QG . . 4.500 3.801 3.492 4.056 . 0 0 "[ . 1 . ]" 1
338 1 34 ILE HB 1 35 MET H . . 3.500 3.037 2.763 3.528 0.028 5 0 "[ . 1 . ]" 1
339 1 34 ILE MD 1 38 ARG QD . . 6.500 4.285 3.622 4.602 . 0 0 "[ . 1 . ]" 1
340 1 34 ILE MD 1 38 ARG NH1 . . 4.500 3.561 3.418 5.049 0.549 5 1 "[ + 1 . ]" 1
341 1 34 ILE QG 1 35 MET H . . 5.500 4.337 4.220 4.545 . 0 0 "[ . 1 . ]" 1
342 1 34 ILE QG 1 38 ARG QD . . 6.500 4.797 4.171 5.125 . 0 0 "[ . 1 . ]" 1
343 1 34 ILE MG 1 38 ARG NH1 . . 3.000 2.478 2.319 3.763 0.763 5 1 "[ + 1 . ]" 1
344 1 35 MET H 1 35 MET HA . . 3.000 2.909 2.861 2.980 . 0 0 "[ . 1 . ]" 1
345 1 35 MET H 1 35 MET QB . . 4.500 2.488 2.137 2.560 . 0 0 "[ . 1 . ]" 1
346 1 35 MET H 1 35 MET HG2 . . 3.500 2.370 2.076 3.612 0.112 5 0 "[ . 1 . ]" 1
347 1 35 MET H 1 35 MET HG3 . . 3.500 3.443 2.944 3.542 0.042 7 0 "[ . 1 . ]" 1
348 1 35 MET H 1 36 MET H . . 2.500 2.531 2.195 2.589 0.089 11 0 "[ . 1 . ]" 1
349 1 35 MET HA 1 35 MET HG2 . . 3.500 3.290 3.057 3.874 0.374 18 0 "[ . 1 . ]" 1
350 1 35 MET HA 1 35 MET HG3 . . 3.500 3.646 3.560 3.682 0.182 6 0 "[ . 1 . ]" 1
351 1 35 MET HA 1 36 MET H . . 4.500 3.599 3.536 3.658 . 0 0 "[ . 1 . ]" 1
352 1 35 MET HA 1 38 ARG HB2 . . 3.000 2.376 2.164 3.046 0.046 9 0 "[ . 1 . ]" 1
353 1 35 MET HA 1 38 ARG HB3 . . 3.000 3.114 3.022 3.161 0.161 15 0 "[ . 1 . ]" 1
354 1 36 MET H 1 36 MET HA . . 3.000 2.870 2.856 2.895 . 0 0 "[ . 1 . ]" 1
355 1 36 MET H 1 36 MET QB . . 5.500 2.252 2.070 2.417 . 0 0 "[ . 1 . ]" 1
356 1 36 MET H 1 36 MET HG2 . . 3.500 2.974 2.199 3.638 0.138 18 0 "[ . 1 . ]" 1
357 1 36 MET H 1 36 MET HG3 . . 3.500 3.205 2.786 3.631 0.131 5 0 "[ . 1 . ]" 1
358 1 36 MET H 1 37 GLN H . . 2.500 2.513 2.344 2.548 0.048 1 0 "[ . 1 . ]" 1
359 1 36 MET HA 1 37 GLN H . . 3.500 3.526 3.505 3.549 0.049 18 0 "[ . 1 . ]" 1
360 1 36 MET HG2 1 37 GLN H . . 4.500 3.896 2.240 4.205 . 0 0 "[ . 1 . ]" 1
361 1 36 MET HG3 1 37 GLN H . . 4.500 3.241 2.120 4.553 0.053 15 0 "[ . 1 . ]" 1
362 1 37 GLN H 1 37 GLN HA . . 3.000 2.815 2.743 2.897 . 0 0 "[ . 1 . ]" 1
363 1 37 GLN H 1 37 GLN HB2 . . 2.500 2.429 2.322 2.559 0.059 12 0 "[ . 1 . ]" 1
364 1 37 GLN H 1 37 GLN HB3 . . 3.500 2.176 2.091 2.321 . 0 0 "[ . 1 . ]" 1
365 1 37 GLN H 1 37 GLN QG . . 4.000 3.760 3.732 3.787 . 0 0 "[ . 1 . ]" 1
366 1 37 GLN HA 1 37 GLN QG . . 4.500 2.517 2.349 2.668 . 0 0 "[ . 1 . ]" 1
367 1 37 GLN HA 1 40 ASN H . . 3.500 3.448 3.108 3.673 0.173 8 0 "[ . 1 . ]" 1
368 1 37 GLN QG 1 38 ARG H . . 4.000 3.471 3.394 3.584 . 0 0 "[ . 1 . ]" 1
369 1 38 ARG H 1 38 ARG HB2 . . 3.000 2.061 1.969 2.292 0.031 5 0 "[ . 1 . ]" 1
370 1 38 ARG H 1 38 ARG HB3 . . 3.500 3.122 2.723 3.387 . 0 0 "[ . 1 . ]" 1
371 1 38 ARG H 1 38 ARG QG . . 4.500 3.864 3.543 4.087 . 0 0 "[ . 1 . ]" 1
372 1 38 ARG HA 1 38 ARG HB2 . . 3.000 2.841 2.499 2.963 . 0 0 "[ . 1 . ]" 1
373 1 38 ARG HA 1 38 ARG HB3 . . 3.000 2.897 2.777 3.029 0.029 12 0 "[ . 1 . ]" 1
374 1 38 ARG HA 1 38 ARG QG . . 4.500 2.395 2.226 2.652 . 0 0 "[ . 1 . ]" 1
375 1 38 ARG HA 1 39 GLY H . . 2.500 2.335 1.989 2.582 0.082 19 0 "[ . 1 . ]" 1
376 1 38 ARG HB2 1 39 GLY H . . 4.000 4.353 4.141 4.568 0.568 16 6 "[ .- * *.+** ]" 1
377 1 38 ARG HB3 1 39 GLY H . . 4.500 4.176 3.919 4.364 . 0 0 "[ . 1 . ]" 1
378 1 39 GLY H 1 39 GLY QA . . 3.500 2.452 2.240 2.530 . 0 0 "[ . 1 . ]" 1
379 1 39 GLY H 1 40 ASN H . . 3.000 2.553 1.966 3.026 0.034 13 0 "[ . 1 . ]" 1
380 1 39 GLY QA 1 40 ASN H . . 4.000 2.619 2.448 2.934 . 0 0 "[ . 1 . ]" 1
381 1 40 ASN H 1 40 ASN QB . . 4.000 2.427 2.222 2.910 . 0 0 "[ . 1 . ]" 1
382 1 40 ASN HA 1 40 ASN QB . . 4.500 2.340 2.140 2.424 . 0 0 "[ . 1 . ]" 1
383 1 40 ASN HA 1 44 GLN HG2 . . 4.500 3.448 2.326 4.568 0.068 6 0 "[ . 1 . ]" 1
384 1 40 ASN HA 1 44 GLN HG3 . . 4.500 3.283 2.401 4.329 . 0 0 "[ . 1 . ]" 1
385 1 40 ASN QB 1 41 PHE H . . 4.500 3.634 2.187 4.053 . 0 0 "[ . 1 . ]" 1
386 1 41 PHE H 1 41 PHE HB2 . . 3.500 3.341 2.500 3.551 0.051 11 0 "[ . 1 . ]" 1
387 1 41 PHE H 1 41 PHE HB3 . . 3.500 3.113 2.269 3.653 0.153 10 0 "[ . 1 . ]" 1
388 1 41 PHE HA 1 41 PHE QD . . 5.500 2.968 2.352 3.789 . 0 0 "[ . 1 . ]" 1
389 1 41 PHE HA 1 42 ARG H . . 4.500 3.453 1.963 3.565 0.037 6 0 "[ . 1 . ]" 1
390 1 41 PHE HA 1 44 GLN HG2 . . 4.500 4.068 2.929 4.570 0.070 7 0 "[ . 1 . ]" 1
391 1 41 PHE HA 1 44 GLN HG3 . . 3.500 2.951 2.406 3.504 0.004 1 0 "[ . 1 . ]" 1
392 1 41 PHE HB2 1 42 ARG H . . 3.500 3.377 2.385 3.581 0.081 12 0 "[ . 1 . ]" 1
393 1 41 PHE HB3 1 42 ARG H . . 3.500 2.526 2.073 3.671 0.171 6 0 "[ . 1 . ]" 1
394 1 42 ARG H 1 42 ARG HA . . 3.000 2.816 2.735 2.928 . 0 0 "[ . 1 . ]" 1
395 1 42 ARG H 1 42 ARG HB2 . . 2.500 2.313 2.145 2.636 0.136 6 0 "[ . 1 . ]" 1
396 1 42 ARG H 1 42 ARG HB3 . . 3.000 2.594 2.425 3.091 0.091 6 0 "[ . 1 . ]" 1
397 1 42 ARG H 1 42 ARG QG . . 4.500 3.966 3.890 4.083 . 0 0 "[ . 1 . ]" 1
398 1 42 ARG HA 1 42 ARG HB2 . . 3.000 2.535 2.430 2.792 . 0 0 "[ . 1 . ]" 1
399 1 42 ARG HA 1 42 ARG HB3 . . 3.000 3.033 2.997 3.043 0.043 17 0 "[ . 1 . ]" 1
400 1 42 ARG HA 1 42 ARG QG . . 4.000 2.615 2.241 3.105 . 0 0 "[ . 1 . ]" 1
401 1 42 ARG HA 1 43 ASN H . . 3.500 3.527 3.485 3.549 0.049 19 0 "[ . 1 . ]" 1
402 1 42 ARG HB2 1 43 ASN H . . 3.500 3.548 2.900 3.660 0.160 13 0 "[ . 1 . ]" 1
403 1 42 ARG HB3 1 43 ASN H . . 3.500 2.306 2.026 2.623 . 0 0 "[ . 1 . ]" 1
404 1 43 ASN H 1 43 ASN HA . . 3.000 2.875 2.843 2.957 . 0 0 "[ . 1 . ]" 1
405 1 43 ASN H 1 43 ASN HB2 . . 2.500 2.514 2.400 2.582 0.082 6 0 "[ . 1 . ]" 1
406 1 43 ASN H 1 43 ASN HB3 . . 2.500 2.466 2.387 2.521 0.021 10 0 "[ . 1 . ]" 1
407 1 43 ASN H 1 44 GLN H . . 2.500 2.548 2.122 2.638 0.138 13 0 "[ . 1 . ]" 1
408 1 43 ASN HA 1 44 GLN H . . 3.500 3.545 3.512 3.571 0.071 14 0 "[ . 1 . ]" 1
409 1 43 ASN HB2 1 44 GLN H . . 4.500 3.792 3.542 4.136 . 0 0 "[ . 1 . ]" 1
410 1 43 ASN HB3 1 44 GLN H . . 4.500 2.499 2.185 3.272 . 0 0 "[ . 1 . ]" 1
411 1 44 GLN H 1 44 GLN HA . . 2.500 2.667 2.600 2.703 0.203 17 0 "[ . 1 . ]" 1
412 1 44 GLN H 1 44 GLN HB2 . . 3.500 2.492 2.257 2.725 . 0 0 "[ . 1 . ]" 1
413 1 44 GLN H 1 44 GLN HB3 . . 3.500 3.513 3.457 3.559 0.059 16 0 "[ . 1 . ]" 1
414 1 44 GLN H 1 44 GLN HG2 . . 3.000 2.355 1.961 3.009 0.039 17 0 "[ . 1 . ]" 1
415 1 44 GLN H 1 44 GLN HG3 . . 3.000 2.673 1.975 3.161 0.161 6 0 "[ . 1 . ]" 1
416 1 44 GLN H 1 45 ARG H . . 4.500 3.535 2.667 4.515 0.015 13 0 "[ . 1 . ]" 1
417 1 44 GLN HA 1 44 GLN HG2 . . 3.500 2.530 2.325 2.773 . 0 0 "[ . 1 . ]" 1
418 1 44 GLN HA 1 44 GLN HG3 . . 3.500 3.472 3.120 3.632 0.132 17 0 "[ . 1 . ]" 1
419 1 44 GLN HA 1 45 ARG H . . 4.500 3.085 2.272 3.588 . 0 0 "[ . 1 . ]" 1
420 1 44 GLN HG2 1 45 ARG H . . 4.500 4.491 4.096 4.651 0.151 11 0 "[ . 1 . ]" 1
421 1 44 GLN HG3 1 45 ARG H . . 4.500 4.296 3.822 4.584 0.084 6 0 "[ . 1 . ]" 1
422 1 45 ARG H 1 45 ARG HA . . 2.500 2.268 2.163 2.662 0.162 16 0 "[ . 1 . ]" 1
423 1 45 ARG H 1 45 ARG QB . . 4.000 3.201 2.174 3.535 . 0 0 "[ . 1 . ]" 1
424 1 45 ARG H 1 45 ARG QG . . 4.500 3.320 2.506 4.238 . 0 0 "[ . 1 . ]" 1
425 1 45 ARG H 1 46 LYS H . . 3.000 2.819 2.324 3.035 0.035 4 0 "[ . 1 . ]" 1
426 1 45 ARG HA 1 45 ARG QG . . 3.500 2.498 2.177 3.154 . 0 0 "[ . 1 . ]" 1
427 1 46 LYS H 1 46 LYS HA . . 3.000 2.935 2.774 2.957 . 0 0 "[ . 1 . ]" 1
428 1 46 LYS H 1 46 LYS HB2 . . 2.500 2.515 1.963 2.595 0.095 16 0 "[ . 1 . ]" 1
429 1 46 LYS H 1 46 LYS HB3 . . 2.500 2.470 2.305 3.008 0.508 12 1 "[ . 1 + . ]" 1
430 1 46 LYS H 1 46 LYS HG2 . . 4.500 4.325 2.008 4.553 0.053 8 0 "[ . 1 . ]" 1
431 1 46 LYS H 1 46 LYS HG3 . . 4.500 4.382 3.265 4.505 0.005 5 0 "[ . 1 . ]" 1
432 1 46 LYS H 1 47 ILE H . . 3.000 3.171 3.069 3.273 0.273 11 0 "[ . 1 . ]" 1
433 1 46 LYS HA 1 46 LYS HB3 . . 3.000 2.996 2.322 3.061 0.061 5 0 "[ . 1 . ]" 1
434 1 46 LYS HA 1 46 LYS HG2 . . 4.500 3.090 2.648 3.759 . 0 0 "[ . 1 . ]" 1
435 1 46 LYS HA 1 46 LYS HG3 . . 4.500 2.575 2.326 3.795 . 0 0 "[ . 1 . ]" 1
436 1 46 LYS HA 1 47 ILE H . . 2.500 2.686 2.516 2.899 0.399 19 0 "[ . 1 . ]" 1
437 1 46 LYS HB2 1 47 ILE H . . 4.500 3.787 1.976 4.492 0.024 12 0 "[ . 1 . ]" 1
438 1 46 LYS HB3 1 47 ILE H . . 4.500 3.154 1.919 4.287 0.081 17 0 "[ . 1 . ]" 1
439 1 47 ILE H 1 47 ILE HA . . 3.000 2.685 2.252 3.013 0.013 1 0 "[ . 1 . ]" 1
440 1 47 ILE H 1 47 ILE QG . . 4.500 2.848 2.066 4.100 . 0 0 "[ . 1 . ]" 1
441 1 48 VAL H 1 48 VAL HA . . 3.000 2.917 2.843 2.984 . 0 0 "[ . 1 . ]" 1
442 1 48 VAL H 1 48 VAL HB . . 4.000 3.315 2.389 3.940 . 0 0 "[ . 1 . ]" 1
443 1 48 VAL H 1 48 VAL QG . . 5.500 2.411 1.895 2.936 0.105 10 0 "[ . 1 . ]" 1
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