PFRMAT TS TARGET T0409 AUTHOR 4008-1775-0004 METHOD The SAM-T06 hand predictions use methods similar to SAM_T04 in CASP6 and METHOD the SAM-T02 method in CASP5. METHOD METHOD We start with a fully automated method (implemented as the SAM_T06 server): METHOD METHOD Use the SAM-T2K and SAM-T04 methods for finding homologs of the METHOD target and aligning them. The hand method also uses the METHOD experimental new SAM-T06 alignment method, which we hope is both METHOD more sensitive and lass prone to contamination by unrelated sequences. METHOD METHOD Make local structure predictions using neural nets and the METHOD multiple alignments. METHOD METHOD We currently use 10 local-structure alphabets: METHOD DSSP METHOD STRIDE METHOD STR2 an extended version of DSSP that splits the beta strands METHOD into multiple classes (parallel/antiparallel/mixed, METHOD edge/center) METHOD ALPHA an discretization of the alpha torsion angle: METHOD CA(i-i), CA(i), CA(i+1), CA(i+2) METHOD BYS a discretization of Ramachandran plots, due to Bystroff METHOD CB_burial_14_7 a 7-state discretization of the number of C_beta METHOD atoms in a 14 Angstrom radius sphere around the C_beta. METHOD near-backbone-11 an 11-state discretization of the number of METHOD residues (represented by near-backbone points) in a METHOD 9.65 Angstrom radius sphere around the sidechain proxy METHOD spot for the residue. METHOD DSSP_EHL2 CASP's collapse of the DSSP alphabet METHOD DSSP_EHL2 is not predicted directly by a METHOD neural net, but is computed as a weighted METHOD average of the other backbone alphabet predictions. METHOD O_NOTOR2 an alphabet for predicting characteristics of hydrogen METHOD bonds from the carbonyl oxygen METHOD N_NOTOR2 an alphabet for predicting characteristics of hydrogen METHOD bonds from the amide nitrogen METHOD We hope to add more networks for other alphabets over the summer. METHOD METHOD We make 2-track HMMs with each alphabet (1.0 amino acid + 0.3 METHOD local structure) and use them to score a template library of about METHOD 8000 (t06), 10000 (t04), or 15000 (t2k) templates. METHOD The template libraries are expanded weekly, but old template HMMs METHOD are not rebuilt. METHOD METHOD We also used a single-track HMM to score not just the template METHOD library, but a non-redundant copy of the entire PDB. METHOD METHOD One-track HMMs built from the template library multiple alignments METHOD were used to score the target sequence. METHOD METHOD All the logs of e-values were combined in a weighted average (with METHOD rather arbitrary weights, since we still have not taken the time METHOD to optimize them), and the best templates ranked. METHOD METHOD Alignments of the target to the top templates were made using METHOD several different alignment methods (mainly using the SAM hmmscore METHOD program, but a few alignments were made with Bob Edgar's MUSCLE METHOD profile-profile aligner). METHOD METHOD Generate fragments (short 9-residue alignments for each position) METHOD using SAM's "fragfinder" program and the 3-track HMM which tested METHOD best for alignment. METHOD METHOD Residue-residue contact predictions are made using mutual METHOD information, pairwise contact potentials, joint entropy, and other METHOD signals combined by a neural net. The contact prediction method METHOD is expected to evolve over the summer, as new features are METHOD selected and new networks trained. METHOD METHOD Then the "undertaker" program (named because it optimizes burial) METHOD is used to try to combine the alignments and the fragments into a METHOD consistent 3D model. No single alignment or parent template was METHOD used as a frozen core, though in many cases one had much more METHOD influence than the others. The alignment scores were not passed METHOD to undertaker, but were used only to pick the set of alignments METHOD and fragments that undertaker would see. Helix and strand METHOD constraints generated from the secondary-structure predictions are METHOD passed to undertaker to use in the cost function, as are the METHOD residue-residue contact prediction. METHOD METHOD One important change in this server over previous methods is that METHOD sheet constraints are extracted from the top few alignments and METHOD passed to undertaker. METHOD METHOD After the automatic prediction is done, we examine it by hand and try METHOD to fix any flaws that we see. This generally involves rerunning METHOD undertaker with new cost functions, increasing the weights for METHOD features we want to see and decreasing the weights where we think the METHOD optimization has gone overboard. Sometimes we will add new templates METHOD or remove ones that we think are misleading the optimization process. METHOD METHOD New this year, we are also occasionally using ProteinShop to METHOD manipulate proteins by hand, to produce starting points for undertaker METHOD optimization. We expect this to be most useful in new-fold all-alpha METHOD proteins, where undertaker often gets trapped in poor local minima by METHOD extending helices too far. METHOD METHOD Another new trick is to optimize models with gromacs to knock them out METHOD of a local minimum. The gromacs optimization does terrible things to METHOD the model (messing up sidechains and peptide planes), but is good at METHOD removing clashes. The resulting models are only a small distance from METHOD the pre-optimization models, but score much worse with the undertaker METHOD cost functions, so undertaker can move them more freely than models it METHOD has optimized itself. METHOD METHOD METHOD The models for T0409 come primarily from our own methods---even the METHOD meta-server model is based mainly on SAM-T08-server_TS1 METHOD METHOD The core barrel domain did not vary much, and I never got really convincing METHOD models for the N-terminal helices. METHOD METHOD Model METHOD 1 T0409.try3-opt3.pdb optimized from our own models METHOD 2 T0409.MQAC1-opt3.pdb metaserver model, based mainly on SAM-T08-server_TS1 METHOD 3 T0409.try1-opt3.gromacs0.pdb initial, automatic model, tweaked with gromacs ot reduce clashes METHOD 4 T0409.undertaker-align.pdb model 1 # T0409-1q46A-t06-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5 METHOD 5 T0409.undertaker-align.pdb model 2 # T0409-2a19A-t06-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5 METHOD REMARK 6 REMARK 6 T0409 model 1 Fri Jun 6 05:29:56 2008 MODEL 1 PARENT N/A ATOM 1 N TYR 1 3.150 25.348 24.164 1.00 0.00 ATOM 2 CA TYR 1 2.221 26.468 23.933 1.00 0.00 ATOM 3 CB TYR 1 2.067 27.299 25.189 1.00 0.00 ATOM 4 CG TYR 1 1.076 28.442 25.162 1.00 0.00 ATOM 5 CD1 TYR 1 -0.282 28.189 25.103 1.00 0.00 ATOM 6 CD2 TYR 1 1.540 29.739 25.210 1.00 0.00 ATOM 7 CE1 TYR 1 -1.174 29.251 25.077 1.00 0.00 ATOM 8 CE2 TYR 1 0.650 30.807 25.207 1.00 0.00 ATOM 9 CZ TYR 1 -0.719 30.562 25.141 1.00 0.00 ATOM 10 OH TYR 1 -1.593 31.596 25.073 1.00 0.00 ATOM 11 O TYR 1 3.778 27.103 22.222 1.00 0.00 ATOM 12 C TYR 1 2.687 27.282 22.733 1.00 0.00 ATOM 13 N ARG 2 1.763 28.161 22.269 1.00 0.00 ATOM 14 CA ARG 2 1.986 29.020 21.124 1.00 0.00 ATOM 15 CB ARG 2 0.633 29.347 20.510 1.00 0.00 ATOM 16 CG ARG 2 0.767 30.065 19.163 1.00 0.00 ATOM 17 CD ARG 2 1.119 31.554 19.195 1.00 0.00 ATOM 18 NE ARG 2 -0.089 32.370 19.395 1.00 0.00 ATOM 19 CZ ARG 2 -0.349 33.100 20.475 1.00 0.00 ATOM 20 NH1 ARG 2 0.438 33.100 21.540 1.00 0.00 ATOM 21 NH2 ARG 2 -1.388 33.897 20.475 1.00 0.00 ATOM 22 O ARG 2 2.104 31.032 22.399 1.00 0.00 ATOM 23 C ARG 2 2.659 30.314 21.585 1.00 0.00 ATOM 24 N GLY 3 3.703 30.686 20.848 1.00 0.00 ATOM 25 CA GLY 3 4.451 31.928 21.130 1.00 0.00 ATOM 26 O GLY 3 5.352 33.051 23.004 1.00 0.00 ATOM 27 C GLY 3 5.139 31.946 22.523 1.00 0.00 ATOM 28 N PRO 4 5.636 30.807 23.061 1.00 0.00 ATOM 29 CA PRO 4 6.306 30.779 24.369 1.00 0.00 ATOM 30 CB PRO 4 6.552 29.289 24.601 1.00 0.00 ATOM 31 CG PRO 4 5.472 28.628 23.816 1.00 0.00 ATOM 32 CD PRO 4 5.429 29.445 22.552 1.00 0.00 ATOM 33 O PRO 4 7.964 32.094 25.487 1.00 0.00 ATOM 34 C PRO 4 7.594 31.626 24.419 1.00 0.00 ATOM 35 N GLU 5 8.286 31.716 23.285 1.00 0.00 ATOM 36 CA GLU 5 9.496 32.562 23.114 1.00 0.00 ATOM 37 CB GLU 5 9.884 32.776 21.646 1.00 0.00 ATOM 38 CG GLU 5 11.226 33.376 21.295 1.00 0.00 ATOM 39 CD GLU 5 11.123 33.976 19.884 1.00 0.00 ATOM 40 OE1 GLU 5 10.336 34.933 19.831 1.00 0.00 ATOM 41 OE2 GLU 5 11.661 33.465 18.891 1.00 0.00 ATOM 42 O GLU 5 9.988 34.666 24.181 1.00 0.00 ATOM 43 C GLU 5 9.201 34.010 23.513 1.00 0.00 ATOM 44 N ALA 6 8.073 34.469 22.978 1.00 0.00 ATOM 45 CA ALA 6 7.666 35.863 23.105 1.00 0.00 ATOM 46 CB ALA 6 6.620 36.135 22.047 1.00 0.00 ATOM 47 O ALA 6 6.787 35.156 25.223 1.00 0.00 ATOM 48 C ALA 6 7.115 36.103 24.506 1.00 0.00 ATOM 49 N PHE 7 7.013 37.370 24.896 1.00 0.00 ATOM 50 CA PHE 7 6.506 37.702 26.191 1.00 0.00 ATOM 51 CB PHE 7 7.154 38.998 26.661 1.00 0.00 ATOM 52 CG PHE 7 8.625 38.843 26.995 1.00 0.00 ATOM 53 CD1 PHE 7 9.559 39.199 26.041 1.00 0.00 ATOM 54 CD2 PHE 7 9.003 38.403 28.258 1.00 0.00 ATOM 55 CE1 PHE 7 10.906 39.113 26.348 1.00 0.00 ATOM 56 CE2 PHE 7 10.348 38.314 28.551 1.00 0.00 ATOM 57 CZ PHE 7 11.290 38.670 27.603 1.00 0.00 ATOM 58 O PHE 7 4.552 39.054 25.854 1.00 0.00 ATOM 59 C PHE 7 5.001 37.932 26.094 1.00 0.00 ATOM 60 N LEU 8 4.225 36.869 26.279 1.00 0.00 ATOM 61 CA LEU 8 2.784 36.975 26.210 1.00 0.00 ATOM 62 CB LEU 8 2.177 35.581 26.102 1.00 0.00 ATOM 63 CG LEU 8 0.693 35.398 26.307 1.00 0.00 ATOM 64 CD1 LEU 8 0.219 35.793 24.929 1.00 0.00 ATOM 65 CD2 LEU 8 0.337 33.951 26.640 1.00 0.00 ATOM 66 O LEU 8 1.226 38.649 27.015 1.00 0.00 ATOM 67 C LEU 8 2.198 37.941 27.285 1.00 0.00 ATOM 68 N LYS 9 2.726 37.882 28.503 1.00 0.00 ATOM 69 CA LYS 9 2.250 38.746 29.577 1.00 0.00 ATOM 70 CB LYS 9 1.106 38.107 30.364 1.00 0.00 ATOM 71 CG LYS 9 0.496 39.056 31.386 1.00 0.00 ATOM 72 CD LYS 9 -0.901 38.562 31.738 1.00 0.00 ATOM 73 CE LYS 9 -1.439 39.307 32.945 1.00 0.00 ATOM 74 NZ LYS 9 -2.837 38.940 33.136 1.00 0.00 ATOM 75 O LYS 9 4.335 38.169 30.619 1.00 0.00 ATOM 76 C LYS 9 3.414 38.977 30.531 1.00 0.00 ATOM 77 N LEU 10 3.350 40.126 31.166 1.00 0.00 ATOM 78 CA LEU 10 4.249 40.450 32.272 1.00 0.00 ATOM 79 CB LEU 10 4.997 41.750 31.957 1.00 0.00 ATOM 80 CG LEU 10 5.753 41.658 30.628 1.00 0.00 ATOM 81 CD1 LEU 10 6.325 43.034 30.324 1.00 0.00 ATOM 82 CD2 LEU 10 6.822 40.555 30.634 1.00 0.00 ATOM 83 O LEU 10 2.319 41.161 33.487 1.00 0.00 ATOM 84 C LEU 10 3.442 40.646 33.553 1.00 0.00 ATOM 85 N PRO 11 4.004 40.306 34.697 1.00 0.00 ATOM 86 CA PRO 11 3.331 40.553 35.961 1.00 0.00 ATOM 87 CB PRO 11 4.157 39.809 36.978 1.00 0.00 ATOM 88 CG PRO 11 5.109 38.880 36.210 1.00 0.00 ATOM 89 CD PRO 11 5.277 39.583 34.879 1.00 0.00 ATOM 90 O PRO 11 3.977 42.913 35.774 1.00 0.00 ATOM 91 C PRO 11 3.232 42.061 36.271 1.00 0.00 ATOM 92 N LYS 12 2.318 42.339 37.184 1.00 0.00 ATOM 93 CA LYS 12 1.930 43.719 37.536 1.00 0.00 ATOM 94 CB LYS 12 0.562 43.741 38.229 1.00 0.00 ATOM 95 CG LYS 12 -0.555 43.283 37.299 1.00 0.00 ATOM 96 CD LYS 12 -1.865 43.372 38.071 1.00 0.00 ATOM 97 CE LYS 12 -3.029 42.881 37.232 1.00 0.00 ATOM 98 NZ LYS 12 -4.254 42.927 38.035 1.00 0.00 ATOM 99 O LYS 12 2.940 45.734 38.259 1.00 0.00 ATOM 100 C LYS 12 2.964 44.510 38.340 1.00 0.00 ATOM 101 N ASP 13 3.820 43.797 39.076 1.00 0.00 ATOM 102 CA ASP 13 4.812 44.439 39.954 1.00 0.00 ATOM 103 CB ASP 13 5.044 43.560 41.182 1.00 0.00 ATOM 104 CG ASP 13 3.834 43.463 42.127 1.00 0.00 ATOM 105 OD1 ASP 13 2.852 44.235 41.961 1.00 0.00 ATOM 106 OD2 ASP 13 3.944 42.674 43.076 1.00 0.00 ATOM 107 O ASP 13 6.582 43.954 38.391 1.00 0.00 ATOM 108 C ASP 13 6.157 44.699 39.268 1.00 0.00 ATOM 109 N LEU 14 6.871 45.681 39.827 1.00 0.00 ATOM 110 CA LEU 14 8.241 45.998 39.381 1.00 0.00 ATOM 111 CB LEU 14 8.814 47.204 40.130 1.00 0.00 ATOM 112 CG LEU 14 8.075 48.516 39.916 1.00 0.00 ATOM 113 CD1 LEU 14 8.648 49.597 40.803 1.00 0.00 ATOM 114 CD2 LEU 14 8.304 49.040 38.519 1.00 0.00 ATOM 115 O LEU 14 10.019 44.509 38.767 1.00 0.00 ATOM 116 C LEU 14 9.183 44.822 39.615 1.00 0.00 ATOM 117 N LYS 15 9.048 44.172 40.767 1.00 0.00 ATOM 118 CA LYS 15 9.904 43.014 41.105 1.00 0.00 ATOM 119 CB LYS 15 9.489 42.512 42.484 1.00 0.00 ATOM 120 CG LYS 15 9.958 43.470 43.568 1.00 0.00 ATOM 121 CD LYS 15 9.571 42.882 44.906 1.00 0.00 ATOM 122 CE LYS 15 9.868 43.798 46.073 1.00 0.00 ATOM 123 NZ LYS 15 9.439 43.197 47.344 1.00 0.00 ATOM 124 O LYS 15 10.717 41.333 39.599 1.00 0.00 ATOM 125 C LYS 15 9.734 41.872 40.110 1.00 0.00 ATOM 126 N ASP 16 8.487 41.503 39.835 1.00 0.00 ATOM 127 CA ASP 16 8.222 40.447 38.916 1.00 0.00 ATOM 128 CB ASP 16 6.762 40.140 38.818 1.00 0.00 ATOM 129 CG ASP 16 6.191 39.465 40.033 1.00 0.00 ATOM 130 OD1 ASP 16 6.931 39.032 40.914 1.00 0.00 ATOM 131 OD2 ASP 16 4.924 39.411 40.127 1.00 0.00 ATOM 132 O ASP 16 9.329 39.947 36.838 1.00 0.00 ATOM 133 C ASP 16 8.731 40.791 37.508 1.00 0.00 ATOM 134 N ARG 17 8.417 41.993 37.035 1.00 0.00 ATOM 135 CA ARG 17 8.851 42.422 35.711 1.00 0.00 ATOM 136 CB ARG 17 8.371 43.778 35.289 1.00 0.00 ATOM 137 CG ARG 17 6.865 43.845 35.048 1.00 0.00 ATOM 138 CD ARG 17 6.473 45.176 34.437 1.00 0.00 ATOM 139 NE ARG 17 5.024 45.347 34.332 1.00 0.00 ATOM 140 CZ ARG 17 4.431 46.284 33.597 1.00 0.00 ATOM 141 NH1 ARG 17 5.160 47.143 32.886 1.00 0.00 ATOM 142 NH2 ARG 17 3.109 46.359 33.566 1.00 0.00 ATOM 143 O ARG 17 10.971 41.851 34.699 1.00 0.00 ATOM 144 C ARG 17 10.399 42.380 35.653 1.00 0.00 ATOM 145 N GLU 18 11.053 42.934 36.669 1.00 0.00 ATOM 146 CA GLU 18 12.511 42.946 36.713 1.00 0.00 ATOM 147 CB GLU 18 12.991 43.740 37.940 1.00 0.00 ATOM 148 CG GLU 18 13.003 45.245 37.696 1.00 0.00 ATOM 149 CD GLU 18 13.148 46.085 38.970 1.00 0.00 ATOM 150 OE1 GLU 18 13.194 45.515 40.103 1.00 0.00 ATOM 151 OE2 GLU 18 13.203 47.331 38.815 1.00 0.00 ATOM 152 O GLU 18 14.079 41.266 36.020 1.00 0.00 ATOM 153 C GLU 18 13.100 41.540 36.718 1.00 0.00 ATOM 154 N ALA 19 12.486 40.641 37.480 1.00 0.00 ATOM 155 CA ALA 19 12.963 39.247 37.563 1.00 0.00 ATOM 156 CB ALA 19 12.116 38.416 38.533 1.00 0.00 ATOM 157 O ALA 19 13.820 37.895 35.775 1.00 0.00 ATOM 158 C ALA 19 12.881 38.571 36.196 1.00 0.00 ATOM 159 N LEU 20 11.729 38.691 35.542 1.00 0.00 ATOM 160 CA LEU 20 11.540 38.086 34.227 1.00 0.00 ATOM 161 CB LEU 20 10.078 38.172 33.803 1.00 0.00 ATOM 162 CG LEU 20 9.199 37.223 34.619 1.00 0.00 ATOM 163 CD1 LEU 20 7.774 37.402 34.152 1.00 0.00 ATOM 164 CD2 LEU 20 9.583 35.778 34.353 1.00 0.00 ATOM 165 O LEU 20 13.050 38.037 32.339 1.00 0.00 ATOM 166 C LEU 20 12.499 38.732 33.195 1.00 0.00 ATOM 167 N GLN 21 12.700 40.042 33.296 1.00 0.00 ATOM 168 CA GLN 21 13.584 40.746 32.375 1.00 0.00 ATOM 169 CB GLN 21 13.573 42.239 32.579 1.00 0.00 ATOM 170 CG GLN 21 12.186 42.848 32.325 1.00 0.00 ATOM 171 CD GLN 21 11.991 44.265 32.865 1.00 0.00 ATOM 172 OE1 GLN 21 12.748 44.747 33.711 1.00 0.00 ATOM 173 NE2 GLN 21 10.926 44.917 32.398 1.00 0.00 ATOM 174 O GLN 21 15.679 39.966 31.582 1.00 0.00 ATOM 175 C GLN 21 15.016 40.246 32.579 1.00 0.00 ATOM 176 N ASP 22 15.359 39.945 33.833 1.00 0.00 ATOM 177 CA ASP 22 16.683 39.401 34.177 1.00 0.00 ATOM 178 CB ASP 22 16.915 39.332 35.655 1.00 0.00 ATOM 179 CG ASP 22 17.173 40.715 36.251 1.00 0.00 ATOM 180 OD1 ASP 22 17.506 41.653 35.492 1.00 0.00 ATOM 181 OD2 ASP 22 17.058 40.861 37.485 1.00 0.00 ATOM 182 O ASP 22 17.855 37.634 33.054 1.00 0.00 ATOM 183 C ASP 22 16.816 37.991 33.609 1.00 0.00 ATOM 184 N ILE 23 15.763 37.192 33.751 1.00 0.00 ATOM 185 CA ILE 23 15.773 35.805 33.242 1.00 0.00 ATOM 186 CB ILE 23 14.408 35.125 33.472 1.00 0.00 ATOM 187 CG1 ILE 23 14.126 34.982 34.976 1.00 0.00 ATOM 188 CG2 ILE 23 14.341 33.741 32.798 1.00 0.00 ATOM 189 CD1 ILE 23 12.690 34.569 35.302 1.00 0.00 ATOM 190 O ILE 23 16.945 35.080 31.245 1.00 0.00 ATOM 191 C ILE 23 16.106 35.833 31.736 1.00 0.00 ATOM 192 N MET 24 15.368 36.662 31.019 1.00 0.00 ATOM 193 CA MET 24 15.500 36.715 29.555 1.00 0.00 ATOM 194 CB MET 24 14.358 37.524 28.935 1.00 0.00 ATOM 195 CG MET 24 14.348 37.364 27.418 1.00 0.00 ATOM 196 SD MET 24 14.121 35.648 26.816 1.00 0.00 ATOM 197 CE MET 24 12.445 35.352 27.328 1.00 0.00 ATOM 198 O MET 24 17.403 36.765 28.127 1.00 0.00 ATOM 199 C MET 24 16.872 37.224 29.128 1.00 0.00 ATOM 200 N GLN 25 17.352 38.279 29.790 1.00 0.00 ATOM 201 CA GLN 25 18.744 38.717 29.618 1.00 0.00 ATOM 202 CB GLN 25 19.023 39.919 30.512 1.00 0.00 ATOM 203 CG GLN 25 20.363 40.580 30.278 1.00 0.00 ATOM 204 CD GLN 25 20.468 41.190 28.898 1.00 0.00 ATOM 205 OE1 GLN 25 19.576 41.920 28.463 1.00 0.00 ATOM 206 NE2 GLN 25 21.565 40.906 28.205 1.00 0.00 ATOM 207 O GLN 25 20.854 37.559 29.316 1.00 0.00 ATOM 208 C GLN 25 19.757 37.559 29.878 1.00 0.00 ATOM 209 N ASP 26 19.384 36.610 30.730 1.00 0.00 ATOM 210 CA ASP 26 20.258 35.484 31.037 1.00 0.00 ATOM 211 CB ASP 26 19.700 34.695 32.225 1.00 0.00 ATOM 212 CG ASP 26 19.800 35.440 33.563 1.00 0.00 ATOM 213 OD1 ASP 26 20.661 36.350 33.676 1.00 0.00 ATOM 214 OD2 ASP 26 19.076 35.037 34.493 1.00 0.00 ATOM 215 O ASP 26 21.531 34.095 29.554 1.00 0.00 ATOM 216 C ASP 26 20.417 34.534 29.838 1.00 0.00 ATOM 217 N ILE 27 19.303 33.999 29.348 1.00 0.00 ATOM 218 CA ILE 27 19.339 33.087 28.211 1.00 0.00 ATOM 219 CB ILE 27 18.414 31.897 28.538 1.00 0.00 ATOM 220 CG1 ILE 27 16.960 32.344 28.717 1.00 0.00 ATOM 221 CG2 ILE 27 18.966 31.157 29.768 1.00 0.00 ATOM 222 CD1 ILE 27 15.942 31.192 28.716 1.00 0.00 ATOM 223 O ILE 27 17.990 34.541 26.872 1.00 0.00 ATOM 224 C ILE 27 18.930 33.762 26.903 1.00 0.00 ATOM 225 N GLY 28 19.464 33.211 25.820 1.00 0.00 ATOM 226 CA GLY 28 19.063 33.617 24.471 1.00 0.00 ATOM 227 O GLY 28 17.110 32.280 24.963 1.00 0.00 ATOM 228 C GLY 28 17.650 33.091 24.209 1.00 0.00 ATOM 229 N ASN 29 16.965 33.747 23.303 1.00 0.00 ATOM 230 CA ASN 29 15.638 33.271 22.884 1.00 0.00 ATOM 231 CB ASN 29 14.814 34.397 22.297 1.00 0.00 ATOM 232 CG ASN 29 15.497 35.163 21.170 1.00 0.00 ATOM 233 ND2 ASN 29 14.882 36.235 20.781 1.00 0.00 ATOM 234 OD1 ASN 29 16.572 34.876 20.675 1.00 0.00 ATOM 235 O ASN 29 16.944 31.933 21.420 1.00 0.00 ATOM 236 C ASN 29 15.819 32.287 21.778 1.00 0.00 ATOM 237 N SER 30 14.705 31.758 21.279 1.00 0.00 ATOM 238 CA SER 30 14.752 30.784 20.194 1.00 0.00 ATOM 239 CB SER 30 13.500 30.330 19.536 1.00 0.00 ATOM 240 OG SER 30 12.558 31.159 20.054 1.00 0.00 ATOM 241 O SER 30 14.605 32.547 18.744 1.00 0.00 ATOM 242 C SER 30 15.258 31.542 18.994 1.00 0.00 ATOM 243 N ASP 31 15.803 30.759 18.062 1.00 0.00 ATOM 244 CA ASP 31 15.916 31.325 16.724 1.00 0.00 ATOM 245 CB ASP 31 17.169 30.908 15.960 1.00 0.00 ATOM 246 CG ASP 31 18.478 31.427 16.559 1.00 0.00 ATOM 247 OD1 ASP 31 18.415 32.340 17.416 1.00 0.00 ATOM 248 OD2 ASP 31 19.534 30.931 16.114 1.00 0.00 ATOM 249 O ASP 31 14.318 31.877 15.022 1.00 0.00 ATOM 250 C ASP 31 14.656 31.082 15.899 1.00 0.00 ATOM 251 N ASP 32 13.963 29.983 16.181 1.00 0.00 ATOM 252 CA ASP 32 12.736 29.651 15.455 1.00 0.00 ATOM 253 CB ASP 32 12.976 28.883 14.150 1.00 0.00 ATOM 254 CG ASP 32 11.779 28.933 13.185 1.00 0.00 ATOM 255 OD1 ASP 32 10.742 29.568 13.498 1.00 0.00 ATOM 256 OD2 ASP 32 11.900 28.263 12.156 1.00 0.00 ATOM 257 O ASP 32 12.441 28.297 17.413 1.00 0.00 ATOM 258 C ASP 32 11.926 28.768 16.399 1.00 0.00 ATOM 259 N ILE 33 10.669 28.518 16.047 1.00 0.00 ATOM 260 CA ILE 33 9.804 27.685 16.874 1.00 0.00 ATOM 261 CB ILE 33 8.402 28.303 16.854 1.00 0.00 ATOM 262 CG1 ILE 33 8.481 29.813 17.132 1.00 0.00 ATOM 263 CG2 ILE 33 7.510 27.523 17.833 1.00 0.00 ATOM 264 CD1 ILE 33 7.102 30.460 17.205 1.00 0.00 ATOM 265 O ILE 33 9.616 26.123 15.057 1.00 0.00 ATOM 266 C ILE 33 9.828 26.281 16.261 1.00 0.00 ATOM 267 N LEU 34 10.192 25.307 17.067 1.00 0.00 ATOM 268 CA LEU 34 10.313 23.940 16.582 1.00 0.00 ATOM 269 CB LEU 34 11.646 23.320 16.958 1.00 0.00 ATOM 270 CG LEU 34 12.654 23.976 16.075 1.00 0.00 ATOM 271 CD1 LEU 34 13.933 23.751 16.625 1.00 0.00 ATOM 272 CD2 LEU 34 12.621 23.456 14.676 1.00 0.00 ATOM 273 O LEU 34 8.867 23.332 18.411 1.00 0.00 ATOM 274 C LEU 34 9.336 23.029 17.313 1.00 0.00 ATOM 275 N ALA 35 8.840 22.090 16.537 1.00 0.00 ATOM 276 CA ALA 35 8.011 21.007 17.075 1.00 0.00 ATOM 277 CB ALA 35 6.957 20.634 16.035 1.00 0.00 ATOM 278 O ALA 35 9.692 19.323 16.635 1.00 0.00 ATOM 279 C ALA 35 8.901 19.818 17.445 1.00 0.00 ATOM 280 N ALA 36 8.734 19.360 18.676 1.00 0.00 ATOM 281 CA ALA 36 9.543 18.280 19.244 1.00 0.00 ATOM 282 CB ALA 36 10.414 18.815 20.383 1.00 0.00 ATOM 283 O ALA 36 7.504 17.321 20.053 1.00 0.00 ATOM 284 C ALA 36 8.721 17.187 19.918 1.00 0.00 ATOM 285 N VAL 37 9.337 16.029 20.136 1.00 0.00 ATOM 286 CA VAL 37 8.650 14.917 20.777 1.00 0.00 ATOM 287 CB VAL 37 8.626 13.644 19.909 1.00 0.00 ATOM 288 CG1 VAL 37 7.617 12.642 20.471 1.00 0.00 ATOM 289 CG2 VAL 37 8.310 13.945 18.444 1.00 0.00 ATOM 290 O VAL 37 10.683 14.473 21.970 1.00 0.00 ATOM 291 C VAL 37 9.461 14.624 22.033 1.00 0.00 ATOM 292 N VAL 38 8.779 14.500 23.166 1.00 0.00 ATOM 293 CA VAL 38 9.445 14.223 24.393 1.00 0.00 ATOM 294 CB VAL 38 8.548 14.602 25.566 1.00 0.00 ATOM 295 CG1 VAL 38 9.183 14.228 26.908 1.00 0.00 ATOM 296 CG2 VAL 38 8.271 16.106 25.509 1.00 0.00 ATOM 297 O VAL 38 8.924 11.877 24.446 1.00 0.00 ATOM 298 C VAL 38 9.808 12.735 24.423 1.00 0.00 ATOM 299 N LEU 39 11.101 12.439 24.518 1.00 0.00 ATOM 300 CA LEU 39 11.557 11.054 24.554 1.00 0.00 ATOM 301 CB LEU 39 12.949 10.887 24.015 1.00 0.00 ATOM 302 CG LEU 39 13.097 10.755 22.479 1.00 0.00 ATOM 303 CD1 LEU 39 14.550 11.019 22.076 1.00 0.00 ATOM 304 CD2 LEU 39 12.668 9.362 22.044 1.00 0.00 ATOM 305 O LEU 39 11.064 9.471 26.303 1.00 0.00 ATOM 306 C LEU 39 11.579 10.551 26.011 1.00 0.00 ATOM 307 N SER 40 12.094 11.371 26.921 1.00 0.00 ATOM 308 CA SER 40 12.160 10.994 28.328 1.00 0.00 ATOM 309 CB SER 40 13.356 10.054 28.562 1.00 0.00 ATOM 310 OG SER 40 14.582 10.760 28.333 1.00 0.00 ATOM 311 O SER 40 12.855 13.256 28.727 1.00 0.00 ATOM 312 C SER 40 12.406 12.214 29.208 1.00 0.00 ATOM 313 N ALA 41 12.155 12.071 30.506 1.00 0.00 ATOM 314 CA ALA 41 12.359 13.171 31.440 1.00 0.00 ATOM 315 CB ALA 41 10.968 13.466 31.968 1.00 0.00 ATOM 316 O ALA 41 13.157 11.867 33.288 1.00 0.00 ATOM 317 C ALA 41 13.412 12.732 32.451 1.00 0.00 ATOM 318 N THR 42 14.594 13.335 32.375 1.00 0.00 ATOM 319 CA THR 42 15.672 12.998 33.290 1.00 0.00 ATOM 320 CB THR 42 17.031 13.034 32.606 1.00 0.00 ATOM 321 CG2 THR 42 17.090 12.151 31.395 1.00 0.00 ATOM 322 OG1 THR 42 17.294 14.421 32.297 1.00 0.00 ATOM 323 O THR 42 15.142 15.119 34.256 1.00 0.00 ATOM 324 C THR 42 15.780 14.074 34.359 1.00 0.00 ATOM 325 N PRO 43 16.520 13.805 35.493 1.00 0.00 ATOM 326 CA PRO 43 16.681 14.781 36.570 1.00 0.00 ATOM 327 CB PRO 43 17.758 14.146 37.442 1.00 0.00 ATOM 328 CG PRO 43 17.438 12.686 37.320 1.00 0.00 ATOM 329 CD PRO 43 17.186 12.533 35.834 1.00 0.00 ATOM 330 O PRO 43 16.535 17.185 36.370 1.00 0.00 ATOM 331 C PRO 43 17.132 16.165 36.024 1.00 0.00 ATOM 332 N GLY 44 18.042 16.163 35.054 1.00 0.00 ATOM 333 CA GLY 44 18.529 17.408 34.473 1.00 0.00 ATOM 334 O GLY 44 17.270 19.302 33.840 1.00 0.00 ATOM 335 C GLY 44 17.457 18.108 33.671 1.00 0.00 ATOM 336 N ALA 45 16.516 17.441 33.065 1.00 0.00 ATOM 337 CA ALA 45 15.567 18.068 32.165 1.00 0.00 ATOM 338 CB ALA 45 16.472 18.716 31.140 1.00 0.00 ATOM 339 O ALA 45 15.151 15.857 31.426 1.00 0.00 ATOM 340 C ALA 45 14.789 17.021 31.362 1.00 0.00 ATOM 341 N VAL 46 14.203 17.502 30.262 1.00 0.00 ATOM 342 CA VAL 46 13.610 16.651 29.228 1.00 0.00 ATOM 343 CB VAL 46 12.182 17.127 28.782 1.00 0.00 ATOM 344 CG1 VAL 46 11.639 16.306 27.618 1.00 0.00 ATOM 345 CG2 VAL 46 11.206 17.081 29.939 1.00 0.00 ATOM 346 O VAL 46 14.961 17.536 27.412 1.00 0.00 ATOM 347 C VAL 46 14.525 16.538 27.998 1.00 0.00 ATOM 348 N GLU 47 14.591 15.302 27.535 1.00 0.00 ATOM 349 CA GLU 47 15.184 14.958 26.239 1.00 0.00 ATOM 350 CB GLU 47 15.885 13.605 26.318 1.00 0.00 ATOM 351 CG GLU 47 17.034 13.603 27.330 1.00 0.00 ATOM 352 CD GLU 47 17.751 12.261 27.478 1.00 0.00 ATOM 353 OE1 GLU 47 17.317 11.297 26.831 1.00 0.00 ATOM 354 OE2 GLU 47 18.670 12.209 28.318 1.00 0.00 ATOM 355 O GLU 47 13.091 14.190 25.380 1.00 0.00 ATOM 356 C GLU 47 14.043 14.956 25.229 1.00 0.00 ATOM 357 N ALA 48 14.266 15.588 24.080 1.00 0.00 ATOM 358 CA ALA 48 13.253 15.645 23.051 1.00 0.00 ATOM 359 CB ALA 48 12.447 16.950 23.134 1.00 0.00 ATOM 360 O ALA 48 15.135 15.615 21.582 1.00 0.00 ATOM 361 C ALA 48 13.912 15.527 21.697 1.00 0.00 ATOM 362 N PHE 49 13.111 15.248 20.674 1.00 0.00 ATOM 363 CA PHE 49 13.634 15.113 19.319 1.00 0.00 ATOM 364 CB PHE 49 13.485 13.682 18.795 1.00 0.00 ATOM 365 CG PHE 49 13.708 13.625 17.284 1.00 0.00 ATOM 366 CD1 PHE 49 14.988 13.590 16.754 1.00 0.00 ATOM 367 CD2 PHE 49 12.608 13.673 16.453 1.00 0.00 ATOM 368 CE1 PHE 49 15.142 13.591 15.379 1.00 0.00 ATOM 369 CE2 PHE 49 12.762 13.673 15.078 1.00 0.00 ATOM 370 CZ PHE 49 14.035 13.622 14.562 1.00 0.00 ATOM 371 O PHE 49 11.712 16.369 18.627 1.00 0.00 ATOM 372 C PHE 49 12.900 16.109 18.429 1.00 0.00 ATOM 373 N ARG 50 13.626 16.721 17.499 1.00 0.00 ATOM 374 CA ARG 50 13.032 17.663 16.621 1.00 0.00 ATOM 375 CB ARG 50 14.058 18.672 16.146 1.00 0.00 ATOM 376 CG ARG 50 14.603 19.603 17.194 1.00 0.00 ATOM 377 CD ARG 50 15.716 20.461 16.619 1.00 0.00 ATOM 378 NE ARG 50 16.040 21.508 17.591 1.00 0.00 ATOM 379 CZ ARG 50 17.129 22.286 17.601 1.00 0.00 ATOM 380 NH1 ARG 50 18.053 22.153 16.690 1.00 0.00 ATOM 381 NH2 ARG 50 17.285 23.241 18.506 1.00 0.00 ATOM 382 O ARG 50 13.010 16.528 14.508 1.00 0.00 ATOM 383 C ARG 50 12.348 16.986 15.438 1.00 0.00 ATOM 384 N LYS 51 11.020 16.941 15.467 1.00 0.00 ATOM 385 CA LYS 51 10.260 16.321 14.389 1.00 0.00 ATOM 386 CB LYS 51 8.778 16.095 14.870 1.00 0.00 ATOM 387 CG LYS 51 7.825 15.483 13.838 1.00 0.00 ATOM 388 CD LYS 51 8.277 14.112 13.343 1.00 0.00 ATOM 389 CE LYS 51 7.226 13.478 12.444 1.00 0.00 ATOM 390 NZ LYS 51 7.784 12.347 11.660 1.00 0.00 ATOM 391 O LYS 51 10.538 16.438 11.990 1.00 0.00 ATOM 392 C LYS 51 10.533 17.060 13.052 1.00 0.00 ATOM 393 N ASN 52 10.811 18.357 13.128 1.00 0.00 ATOM 394 CA ASN 52 11.086 19.142 11.930 1.00 0.00 ATOM 395 CB ASN 52 10.460 20.543 12.082 1.00 0.00 ATOM 396 CG ASN 52 8.933 20.533 12.235 1.00 0.00 ATOM 397 ND2 ASN 52 8.429 21.525 12.947 1.00 0.00 ATOM 398 OD1 ASN 52 8.180 19.697 11.751 1.00 0.00 ATOM 399 O ASN 52 12.883 19.968 10.623 1.00 0.00 ATOM 400 C ASN 52 12.603 19.179 11.535 1.00 0.00 ATOM 401 N GLY 53 13.324 18.404 12.430 1.00 0.00 ATOM 402 CA GLY 53 14.798 18.081 12.219 1.00 0.00 ATOM 403 O GLY 53 16.330 19.065 13.697 1.00 0.00 ATOM 404 C GLY 53 15.926 17.974 13.346 1.00 0.00 ATOM 405 N GLU 54 16.392 16.765 14.613 1.00 0.00 ATOM 406 CA GLU 54 17.523 16.448 15.634 1.00 0.00 ATOM 407 CB GLU 54 18.832 17.218 15.443 1.00 0.00 ATOM 408 CG GLU 54 19.592 16.950 14.154 1.00 0.00 ATOM 409 CD GLU 54 20.426 18.146 13.687 1.00 0.00 ATOM 410 OE1 GLU 54 20.577 19.113 14.447 1.00 0.00 ATOM 411 OE2 GLU 54 20.896 18.119 12.535 1.00 0.00 ATOM 412 O GLU 54 16.345 17.121 17.622 1.00 0.00 ATOM 413 C GLU 54 17.232 16.425 17.131 1.00 0.00 ATOM 414 N THR 55 18.084 15.651 17.731 1.00 0.00 ATOM 415 CA THR 55 18.105 15.585 19.202 1.00 0.00 ATOM 416 CB THR 55 19.222 14.637 19.720 1.00 0.00 ATOM 417 CG2 THR 55 19.159 14.493 21.234 1.00 0.00 ATOM 418 OG1 THR 55 19.080 13.339 19.130 1.00 0.00 ATOM 419 O THR 55 19.193 17.707 19.644 1.00 0.00 ATOM 420 C THR 55 18.240 16.957 19.874 1.00 0.00 ATOM 421 N ILE 56 17.409 17.155 20.898 1.00 0.00 ATOM 422 CA ILE 56 17.353 18.428 21.655 1.00 0.00 ATOM 423 CB ILE 56 16.252 19.326 21.110 1.00 0.00 ATOM 424 CG1 ILE 56 14.874 18.655 21.157 1.00 0.00 ATOM 425 CG2 ILE 56 16.711 19.675 19.711 1.00 0.00 ATOM 426 CD1 ILE 56 13.746 19.358 20.401 1.00 0.00 ATOM 427 O ILE 56 16.607 17.198 23.574 1.00 0.00 ATOM 428 C ILE 56 17.115 18.236 23.149 1.00 0.00 ATOM 429 N ARG 57 17.484 19.236 23.942 1.00 0.00 ATOM 430 CA ARG 57 17.301 19.161 25.386 1.00 0.00 ATOM 431 CB ARG 57 18.655 18.877 26.043 1.00 0.00 ATOM 432 CG ARG 57 19.318 17.558 25.605 1.00 0.00 ATOM 433 CD ARG 57 20.671 17.283 26.233 1.00 0.00 ATOM 434 NE ARG 57 20.498 17.112 27.658 1.00 0.00 ATOM 435 CZ ARG 57 20.358 15.987 28.298 1.00 0.00 ATOM 436 NH1 ARG 57 20.503 14.818 27.675 1.00 0.00 ATOM 437 NH2 ARG 57 20.079 16.005 29.606 1.00 0.00 ATOM 438 O ARG 57 17.095 21.523 25.675 1.00 0.00 ATOM 439 C ARG 57 16.702 20.405 26.007 1.00 0.00 ATOM 440 N ILE 58 15.826 20.210 26.988 1.00 0.00 ATOM 441 CA ILE 58 15.186 21.334 27.663 1.00 0.00 ATOM 442 CB ILE 58 13.641 21.325 27.608 1.00 0.00 ATOM 443 CG1 ILE 58 13.164 21.222 26.192 1.00 0.00 ATOM 444 CG2 ILE 58 13.054 22.600 28.220 1.00 0.00 ATOM 445 CD1 ILE 58 11.672 20.988 25.976 1.00 0.00 ATOM 446 O ILE 58 14.761 20.527 29.882 1.00 0.00 ATOM 447 C ILE 58 15.458 21.243 29.160 1.00 0.00 ATOM 448 N THR 59 16.475 21.961 29.624 1.00 0.00 ATOM 449 CA THR 59 16.828 21.955 31.053 1.00 0.00 ATOM 450 CB THR 59 17.821 23.073 31.394 1.00 0.00 ATOM 451 CG2 THR 59 17.194 24.448 31.194 1.00 0.00 ATOM 452 OG1 THR 59 18.232 22.931 32.758 1.00 0.00 ATOM 453 O THR 59 14.598 22.740 31.459 1.00 0.00 ATOM 454 C THR 59 15.586 22.160 31.913 1.00 0.00 ATOM 455 N GLY 60 15.637 21.687 33.153 1.00 0.00 ATOM 456 CA GLY 60 14.489 21.829 34.086 1.00 0.00 ATOM 457 O GLY 60 12.858 23.613 34.301 1.00 0.00 ATOM 458 C GLY 60 14.054 23.318 34.281 1.00 0.00 ATOM 459 N ASP 61 15.021 24.218 34.417 1.00 0.00 ATOM 460 CA ASP 61 14.718 25.632 34.601 1.00 0.00 ATOM 461 CB ASP 61 15.971 26.439 34.903 1.00 0.00 ATOM 462 CG ASP 61 16.495 26.191 36.305 1.00 0.00 ATOM 463 OD1 ASP 61 15.739 25.640 37.139 1.00 0.00 ATOM 464 OD2 ASP 61 17.596 26.737 36.515 1.00 0.00 ATOM 465 O ASP 61 13.493 27.382 33.509 1.00 0.00 ATOM 466 C ASP 61 14.003 26.265 33.411 1.00 0.00 ATOM 467 N GLY 62 14.024 25.580 32.272 1.00 0.00 ATOM 468 CA GLY 62 13.357 26.094 31.039 1.00 0.00 ATOM 469 O GLY 62 11.296 27.346 30.897 1.00 0.00 ATOM 470 C GLY 62 11.833 26.288 31.228 1.00 0.00 ATOM 471 N LEU 63 11.159 25.273 31.757 1.00 0.00 ATOM 472 CA LEU 63 9.720 25.354 31.981 1.00 0.00 ATOM 473 CB LEU 63 9.178 24.027 32.494 1.00 0.00 ATOM 474 CG LEU 63 9.158 22.880 31.495 1.00 0.00 ATOM 475 CD1 LEU 63 8.753 21.658 32.298 1.00 0.00 ATOM 476 CD2 LEU 63 8.186 23.109 30.341 1.00 0.00 ATOM 477 O LEU 63 8.438 27.157 32.904 1.00 0.00 ATOM 478 C LEU 63 9.410 26.410 33.030 1.00 0.00 ATOM 479 N LYS 64 10.318 26.519 34.003 1.00 0.00 ATOM 480 CA LYS 64 10.239 27.558 35.047 1.00 0.00 ATOM 481 CB LYS 64 11.437 27.530 35.993 1.00 0.00 ATOM 482 CG LYS 64 11.482 26.275 36.843 1.00 0.00 ATOM 483 CD LYS 64 12.683 26.380 37.781 1.00 0.00 ATOM 484 CE LYS 64 12.822 25.096 38.580 1.00 0.00 ATOM 485 NZ LYS 64 14.011 25.129 39.424 1.00 0.00 ATOM 486 O LYS 64 9.249 29.712 34.737 1.00 0.00 ATOM 487 C LYS 64 10.173 28.953 34.429 1.00 0.00 ATOM 488 N ALA 65 11.099 29.240 33.527 1.00 0.00 ATOM 489 CA ALA 65 11.174 30.573 32.914 1.00 0.00 ATOM 490 CB ALA 65 12.353 30.707 32.004 1.00 0.00 ATOM 491 O ALA 65 9.267 31.843 32.247 1.00 0.00 ATOM 492 C ALA 65 9.921 30.828 32.081 1.00 0.00 ATOM 493 N ALA 66 9.613 29.888 31.258 1.00 0.00 ATOM 494 CA ALA 66 8.438 30.072 30.417 1.00 0.00 ATOM 495 CB ALA 66 8.188 28.483 29.937 1.00 0.00 ATOM 496 O ALA 66 6.362 31.157 30.947 1.00 0.00 ATOM 497 C ALA 66 7.176 30.315 31.264 1.00 0.00 ATOM 498 N HIS 67 6.987 29.542 32.353 1.00 0.00 ATOM 499 CA HIS 67 5.802 29.679 33.217 1.00 0.00 ATOM 500 CB HIS 67 5.741 28.612 34.307 1.00 0.00 ATOM 501 CG HIS 67 5.546 27.167 33.830 1.00 0.00 ATOM 502 CD2 HIS 67 5.094 26.711 32.670 1.00 0.00 ATOM 503 ND1 HIS 67 5.770 26.091 34.561 1.00 0.00 ATOM 504 CE1 HIS 67 5.358 25.047 33.854 1.00 0.00 ATOM 505 NE2 HIS 67 4.964 25.402 32.663 1.00 0.00 ATOM 506 O HIS 67 4.784 31.731 33.829 1.00 0.00 ATOM 507 C HIS 67 5.794 31.051 33.886 1.00 0.00 ATOM 508 N ARG 68 6.939 31.531 34.351 1.00 0.00 ATOM 509 CA ARG 68 6.994 32.838 35.011 1.00 0.00 ATOM 510 CB ARG 68 8.378 33.020 35.611 1.00 0.00 ATOM 511 CG ARG 68 8.590 32.176 36.833 1.00 0.00 ATOM 512 CD ARG 68 10.025 32.421 37.219 1.00 0.00 ATOM 513 NE ARG 68 10.342 31.598 38.381 1.00 0.00 ATOM 514 CZ ARG 68 11.553 31.436 38.867 1.00 0.00 ATOM 515 NH1 ARG 68 11.703 30.633 39.892 1.00 0.00 ATOM 516 NH2 ARG 68 12.567 32.176 38.452 1.00 0.00 ATOM 517 O ARG 68 5.981 34.910 34.353 1.00 0.00 ATOM 518 C ARG 68 6.704 33.967 34.029 1.00 0.00 ATOM 519 N PHE 69 7.212 33.838 32.807 1.00 0.00 ATOM 520 CA PHE 69 6.996 34.871 31.762 1.00 0.00 ATOM 521 CB PHE 69 7.567 34.545 30.472 1.00 0.00 ATOM 522 CG PHE 69 9.039 34.777 30.481 1.00 0.00 ATOM 523 CD1 PHE 69 9.532 36.003 30.952 1.00 0.00 ATOM 524 CD2 PHE 69 9.965 33.783 30.077 1.00 0.00 ATOM 525 CE1 PHE 69 10.871 36.235 31.029 1.00 0.00 ATOM 526 CE2 PHE 69 11.319 34.010 30.153 1.00 0.00 ATOM 527 CZ PHE 69 11.795 35.228 30.624 1.00 0.00 ATOM 528 O PHE 69 4.856 35.953 31.752 1.00 0.00 ATOM 529 C PHE 69 5.494 34.930 31.503 1.00 0.00 ATOM 530 N LEU 70 4.919 33.808 31.082 1.00 0.00 ATOM 531 CA LEU 70 3.499 33.753 30.804 1.00 0.00 ATOM 532 CB LEU 70 3.147 32.591 29.857 1.00 0.00 ATOM 533 CG LEU 70 3.866 32.660 28.510 1.00 0.00 ATOM 534 CD1 LEU 70 3.190 31.811 27.429 1.00 0.00 ATOM 535 CD2 LEU 70 4.014 34.071 28.010 1.00 0.00 ATOM 536 O LEU 70 1.322 33.293 31.702 1.00 0.00 ATOM 537 C LEU 70 2.514 33.492 31.940 1.00 0.00 ATOM 538 N SER 71 3.029 33.402 33.162 1.00 0.00 ATOM 539 CA SER 71 2.169 33.152 34.351 1.00 0.00 ATOM 540 CB SER 71 1.059 34.187 34.543 1.00 0.00 ATOM 541 OG SER 71 1.607 35.486 34.429 1.00 0.00 ATOM 542 O SER 71 0.308 31.656 34.724 1.00 0.00 ATOM 543 C SER 71 1.455 31.778 34.292 1.00 0.00 ATOM 544 N ASN 72 2.136 30.767 33.764 1.00 0.00 ATOM 545 CA ASN 72 1.555 29.433 33.665 1.00 0.00 ATOM 546 CB ASN 72 2.289 28.595 32.625 1.00 0.00 ATOM 547 CG ASN 72 1.720 27.179 32.532 1.00 0.00 ATOM 548 ND2 ASN 72 0.598 27.191 31.952 1.00 0.00 ATOM 549 OD1 ASN 72 2.123 26.136 33.001 1.00 0.00 ATOM 550 O ASN 72 2.425 29.063 35.868 1.00 0.00 ATOM 551 C ASN 72 1.614 28.717 35.006 1.00 0.00 ATOM 552 N ASP 73 0.757 27.717 35.181 1.00 0.00 ATOM 553 CA ASP 73 0.727 26.959 36.426 1.00 0.00 ATOM 554 CB ASP 73 -0.745 26.699 36.777 1.00 0.00 ATOM 555 CG ASP 73 -0.899 26.045 38.161 1.00 0.00 ATOM 556 OD1 ASP 73 0.077 25.474 38.677 1.00 0.00 ATOM 557 OD2 ASP 73 -2.040 25.930 38.644 1.00 0.00 ATOM 558 O ASP 73 1.068 24.749 35.523 1.00 0.00 ATOM 559 C ASP 73 1.514 25.655 36.234 1.00 0.00 ATOM 560 N PRO 74 2.772 25.670 36.694 1.00 0.00 ATOM 561 CA PRO 74 3.714 24.566 36.542 1.00 0.00 ATOM 562 CB PRO 74 4.779 24.717 37.514 1.00 0.00 ATOM 563 CG PRO 74 4.927 26.235 37.614 1.00 0.00 ATOM 564 CD PRO 74 3.502 26.702 37.688 1.00 0.00 ATOM 565 O PRO 74 2.813 22.449 36.016 1.00 0.00 ATOM 566 C PRO 74 3.084 23.239 36.903 1.00 0.00 ATOM 567 N LYS 75 2.881 23.000 38.191 1.00 0.00 ATOM 568 CA LYS 75 2.496 21.655 38.661 1.00 0.00 ATOM 569 CB LYS 75 1.188 21.294 38.058 1.00 0.00 ATOM 570 CG LYS 75 0.109 21.736 39.044 1.00 0.00 ATOM 571 CD LYS 75 0.101 20.855 40.292 1.00 0.00 ATOM 572 CE LYS 75 -0.678 21.429 41.439 1.00 0.00 ATOM 573 NZ LYS 75 -0.070 22.662 41.984 1.00 0.00 ATOM 574 O LYS 75 3.441 20.035 37.147 1.00 0.00 ATOM 575 C LYS 75 3.651 20.848 38.046 1.00 0.00 ATOM 576 N ILE 76 5.030 20.994 38.412 1.00 0.00 ATOM 577 CA ILE 76 6.239 20.331 37.926 1.00 0.00 ATOM 578 CB ILE 76 7.515 20.934 38.738 1.00 0.00 ATOM 579 CG1 ILE 76 7.557 22.455 38.791 1.00 0.00 ATOM 580 CG2 ILE 76 8.870 20.451 38.231 1.00 0.00 ATOM 581 CD1 ILE 76 8.885 22.996 39.260 1.00 0.00 ATOM 582 O ILE 76 6.241 17.983 38.468 1.00 0.00 ATOM 583 C ILE 76 6.681 18.884 37.750 1.00 0.00 ATOM 584 N GLY 77 7.682 18.616 36.624 1.00 0.00 ATOM 585 CA GLY 77 8.159 17.284 36.319 1.00 0.00 ATOM 586 O GLY 77 7.091 16.980 34.191 1.00 0.00 ATOM 587 C GLY 77 7.413 16.462 35.265 1.00 0.00 ATOM 588 N GLU 78 7.291 15.162 35.509 1.00 0.00 ATOM 589 CA GLU 78 6.378 14.275 34.746 1.00 0.00 ATOM 590 CB GLU 78 6.285 12.864 35.346 1.00 0.00 ATOM 591 CG GLU 78 7.607 12.099 35.382 1.00 0.00 ATOM 592 CD GLU 78 8.611 12.512 36.460 1.00 0.00 ATOM 593 OE1 GLU 78 8.228 13.276 37.363 1.00 0.00 ATOM 594 OE2 GLU 78 9.761 12.069 36.347 1.00 0.00 ATOM 595 O GLU 78 4.384 14.939 33.645 1.00 0.00 ATOM 596 C GLU 78 4.982 14.887 34.720 1.00 0.00 ATOM 597 N LYS 79 4.685 15.732 35.704 1.00 0.00 ATOM 598 CA LYS 79 3.366 16.386 35.781 1.00 0.00 ATOM 599 CB LYS 79 3.294 17.065 37.130 1.00 0.00 ATOM 600 CG LYS 79 3.280 16.199 38.368 1.00 0.00 ATOM 601 CD LYS 79 3.226 17.124 39.572 1.00 0.00 ATOM 602 CE LYS 79 3.373 16.208 40.760 1.00 0.00 ATOM 603 NZ LYS 79 3.296 16.954 41.995 1.00 0.00 ATOM 604 O LYS 79 1.941 17.769 34.438 1.00 0.00 ATOM 605 C LYS 79 3.096 17.475 34.748 1.00 0.00 ATOM 606 N ARG 80 4.151 18.157 34.314 1.00 0.00 ATOM 607 CA ARG 80 4.019 19.261 33.287 1.00 0.00 ATOM 608 CB ARG 80 5.077 20.353 33.443 1.00 0.00 ATOM 609 CG ARG 80 4.832 20.995 34.788 1.00 0.00 ATOM 610 CD ARG 80 5.745 22.165 35.010 1.00 0.00 ATOM 611 NE ARG 80 7.075 21.668 35.325 1.00 0.00 ATOM 612 CZ ARG 80 8.142 22.431 35.542 1.00 0.00 ATOM 613 NH1 ARG 80 9.278 21.838 35.839 1.00 0.00 ATOM 614 NH2 ARG 80 8.089 23.758 35.504 1.00 0.00 ATOM 615 O ARG 80 3.815 19.351 30.892 1.00 0.00 ATOM 616 C ARG 80 4.339 18.797 31.872 1.00 0.00 ATOM 617 N ILE 81 5.276 17.841 31.796 1.00 0.00 ATOM 618 CA ILE 81 5.637 17.282 30.496 1.00 0.00 ATOM 619 CB ILE 81 7.120 17.540 30.210 1.00 0.00 ATOM 620 CG1 ILE 81 7.433 19.036 30.202 1.00 0.00 ATOM 621 CG2 ILE 81 7.514 16.901 28.880 1.00 0.00 ATOM 622 CD1 ILE 81 8.923 19.338 30.045 1.00 0.00 ATOM 623 O ILE 81 5.708 15.094 31.412 1.00 0.00 ATOM 624 C ILE 81 5.356 15.820 30.481 1.00 0.00 ATOM 625 N ARG 82 4.677 15.368 29.430 1.00 0.00 ATOM 626 CA ARG 82 4.342 13.954 29.300 1.00 0.00 ATOM 627 CB ARG 82 2.902 13.912 28.865 1.00 0.00 ATOM 628 CG ARG 82 2.048 14.287 30.069 1.00 0.00 ATOM 629 CD ARG 82 0.739 14.900 29.644 1.00 0.00 ATOM 630 NE ARG 82 -0.039 15.418 30.773 1.00 0.00 ATOM 631 CZ ARG 82 -0.727 14.693 31.667 1.00 0.00 ATOM 632 NH1 ARG 82 -0.820 13.375 31.601 1.00 0.00 ATOM 633 NH2 ARG 82 -1.328 15.304 32.669 1.00 0.00 ATOM 634 O ARG 82 5.377 13.756 27.163 1.00 0.00 ATOM 635 C ARG 82 5.255 13.263 28.281 1.00 0.00 ATOM 636 N PRO 83 6.031 12.278 28.721 1.00 0.00 ATOM 637 CA PRO 83 6.965 11.534 27.860 1.00 0.00 ATOM 638 CB PRO 83 7.536 10.406 28.700 1.00 0.00 ATOM 639 CG PRO 83 7.395 10.983 30.089 1.00 0.00 ATOM 640 CD PRO 83 6.094 11.786 30.104 1.00 0.00 ATOM 641 O PRO 83 5.064 10.538 26.787 1.00 0.00 ATOM 642 C PRO 83 6.221 10.942 26.667 1.00 0.00 ATOM 643 N GLY 84 6.888 10.889 25.519 1.00 0.00 ATOM 644 CA GLY 84 6.276 10.338 24.311 1.00 0.00 ATOM 645 O GLY 84 5.145 11.233 22.421 1.00 0.00 ATOM 646 C GLY 84 5.295 11.315 23.641 1.00 0.00 ATOM 647 N ALA 85 5.074 12.465 24.269 1.00 0.00 ATOM 648 CA ALA 85 4.164 13.464 23.719 1.00 0.00 ATOM 649 CB ALA 85 3.364 14.128 24.844 1.00 0.00 ATOM 650 O ALA 85 6.031 14.922 23.284 1.00 0.00 ATOM 651 C ALA 85 4.933 14.516 22.926 1.00 0.00 ATOM 652 N LEU 86 4.217 15.073 21.951 1.00 0.00 ATOM 653 CA LEU 86 4.723 16.212 21.155 1.00 0.00 ATOM 654 CB LEU 86 3.916 16.413 19.871 1.00 0.00 ATOM 655 CG LEU 86 3.950 15.211 18.939 1.00 0.00 ATOM 656 CD1 LEU 86 3.106 15.504 17.710 1.00 0.00 ATOM 657 CD2 LEU 86 5.390 14.983 18.507 1.00 0.00 ATOM 658 O LEU 86 3.633 17.718 22.667 1.00 0.00 ATOM 659 C LEU 86 4.599 17.520 21.930 1.00 0.00 ATOM 660 N ILE 87 5.497 18.460 21.655 1.00 0.00 ATOM 661 CA ILE 87 5.470 19.747 22.332 1.00 0.00 ATOM 662 CB ILE 87 6.410 19.701 23.547 1.00 0.00 ATOM 663 CG1 ILE 87 7.859 19.414 23.119 1.00 0.00 ATOM 664 CG2 ILE 87 5.941 18.679 24.583 1.00 0.00 ATOM 665 CD1 ILE 87 8.953 19.639 24.160 1.00 0.00 ATOM 666 O ILE 87 6.579 20.482 20.329 1.00 0.00 ATOM 667 C ILE 87 5.978 20.805 21.352 1.00 0.00 ATOM 668 N ARG 88 5.903 22.042 21.815 1.00 0.00 ATOM 669 CA ARG 88 6.460 23.164 21.041 1.00 0.00 ATOM 670 CB ARG 88 5.363 24.162 20.677 1.00 0.00 ATOM 671 CG ARG 88 4.404 23.392 19.773 1.00 0.00 ATOM 672 CD ARG 88 3.276 24.191 19.175 1.00 0.00 ATOM 673 NE ARG 88 3.754 25.238 18.281 1.00 0.00 ATOM 674 CZ ARG 88 2.939 26.062 17.635 1.00 0.00 ATOM 675 NH1 ARG 88 1.620 26.055 17.798 1.00 0.00 ATOM 676 NH2 ARG 88 3.428 26.943 16.815 1.00 0.00 ATOM 677 O ARG 88 7.432 24.038 23.021 1.00 0.00 ATOM 678 C ARG 88 7.574 23.768 21.827 1.00 0.00 ATOM 679 N VAL 89 8.670 24.079 21.144 1.00 0.00 ATOM 680 CA VAL 89 9.826 24.678 21.801 1.00 0.00 ATOM 681 CB VAL 89 10.864 23.623 22.187 1.00 0.00 ATOM 682 CG1 VAL 89 10.291 22.685 23.232 1.00 0.00 ATOM 683 CG2 VAL 89 11.343 22.799 20.982 1.00 0.00 ATOM 684 O VAL 89 10.042 25.973 19.796 1.00 0.00 ATOM 685 C VAL 89 10.466 25.735 20.922 1.00 0.00 ATOM 686 N LYS 90 11.301 26.514 21.575 1.00 0.00 ATOM 687 CA LYS 90 12.050 27.564 20.931 1.00 0.00 ATOM 688 CB LYS 90 11.564 28.772 21.713 1.00 0.00 ATOM 689 CG LYS 90 10.464 29.367 20.835 1.00 0.00 ATOM 690 CD LYS 90 9.118 28.986 21.341 1.00 0.00 ATOM 691 CE LYS 90 8.047 29.568 20.424 1.00 0.00 ATOM 692 NZ LYS 90 7.924 31.041 20.345 1.00 0.00 ATOM 693 O LYS 90 13.847 26.377 21.904 1.00 0.00 ATOM 694 C LYS 90 13.530 27.212 21.056 1.00 0.00 ATOM 695 N LYS 91 14.267 27.350 19.959 1.00 0.00 ATOM 696 CA LYS 91 15.735 27.039 19.952 1.00 0.00 ATOM 697 CB LYS 91 16.314 27.192 18.541 1.00 0.00 ATOM 698 CG LYS 91 15.732 26.175 17.571 1.00 0.00 ATOM 699 CD LYS 91 16.387 26.378 16.215 1.00 0.00 ATOM 700 CE LYS 91 15.794 25.565 15.073 1.00 0.00 ATOM 701 NZ LYS 91 16.517 25.651 13.782 1.00 0.00 ATOM 702 O LYS 91 16.851 29.045 20.248 1.00 0.00 ATOM 703 C LYS 91 16.517 28.011 20.829 1.00 0.00 ATOM 704 N THR 92 17.423 27.480 21.644 1.00 0.00 ATOM 705 CA THR 92 18.228 28.316 22.529 1.00 0.00 ATOM 706 CB THR 92 18.863 27.498 23.622 1.00 0.00 ATOM 707 CG2 THR 92 17.714 26.854 24.403 1.00 0.00 ATOM 708 OG1 THR 92 19.767 26.573 23.007 1.00 0.00 ATOM 709 O THR 92 19.660 28.515 20.595 1.00 0.00 ATOM 710 C THR 92 19.361 28.967 21.701 1.00 0.00 ATOM 711 N GLU 93 19.897 30.081 22.191 1.00 0.00 ATOM 712 CA GLU 93 20.974 30.772 21.491 1.00 0.00 ATOM 713 CB GLU 93 21.415 31.917 22.394 1.00 0.00 ATOM 714 CG GLU 93 22.545 32.747 21.777 1.00 0.00 ATOM 715 CD GLU 93 22.868 34.021 22.557 1.00 0.00 ATOM 716 OE1 GLU 93 22.270 34.179 23.641 1.00 0.00 ATOM 717 OE2 GLU 93 23.806 34.740 22.138 1.00 0.00 ATOM 718 O GLU 93 22.842 29.957 20.246 1.00 0.00 ATOM 719 C GLU 93 22.165 29.845 21.256 1.00 0.00 ATOM 720 N LYS 94 22.350 28.859 22.149 1.00 0.00 ATOM 721 CA LYS 94 23.504 27.972 21.957 1.00 0.00 ATOM 722 CB LYS 94 24.035 27.419 23.294 1.00 0.00 ATOM 723 CG LYS 94 24.599 28.417 24.316 1.00 0.00 ATOM 724 CD LYS 94 26.023 28.820 23.930 1.00 0.00 ATOM 725 CE LYS 94 26.496 29.963 24.782 1.00 0.00 ATOM 726 NZ LYS 94 25.447 30.985 24.721 1.00 0.00 ATOM 727 O LYS 94 21.921 26.530 20.804 1.00 0.00 ATOM 728 C LYS 94 23.097 26.779 21.071 1.00 0.00 ATOM 729 N GLY 95 24.091 26.264 20.352 1.00 0.00 ATOM 730 CA GLY 95 23.966 25.026 19.563 1.00 0.00 ATOM 731 O GLY 95 23.836 24.137 21.758 1.00 0.00 ATOM 732 C GLY 95 24.003 23.878 20.561 1.00 0.00 ATOM 733 N SER 96 24.440 22.696 20.138 1.00 0.00 ATOM 734 CA SER 96 24.350 21.413 20.904 1.00 0.00 ATOM 735 CB SER 96 25.393 21.538 22.104 1.00 0.00 ATOM 736 OG SER 96 26.711 21.853 21.657 1.00 0.00 ATOM 737 O SER 96 22.613 19.996 21.282 1.00 0.00 ATOM 738 C SER 96 22.867 21.204 21.187 1.00 0.00 ATOM 739 N TRP 97 22.027 22.116 20.752 1.00 0.00 ATOM 740 CA TRP 97 20.583 21.850 20.620 1.00 0.00 ATOM 741 CB TRP 97 19.908 21.020 19.552 1.00 0.00 ATOM 742 CG TRP 97 20.563 21.167 18.177 1.00 0.00 ATOM 743 CD1 TRP 97 20.953 20.102 17.500 1.00 0.00 ATOM 744 CD2 TRP 97 21.040 22.273 17.495 1.00 0.00 ATOM 745 CE2 TRP 97 21.722 21.779 16.381 1.00 0.00 ATOM 746 CE3 TRP 97 20.963 23.638 17.690 1.00 0.00 ATOM 747 NE1 TRP 97 21.652 20.466 16.432 1.00 0.00 ATOM 748 CZ2 TRP 97 22.319 22.628 15.465 1.00 0.00 ATOM 749 CZ3 TRP 97 21.578 24.473 16.767 1.00 0.00 ATOM 750 CH2 TRP 97 22.247 23.990 15.654 1.00 0.00 ATOM 751 O TRP 97 19.437 20.752 22.496 1.00 0.00 ATOM 752 C TRP 97 19.969 21.746 21.994 1.00 0.00 ATOM 753 N GLN 98 20.001 22.967 22.487 1.00 0.00 ATOM 754 CA GLN 98 19.193 23.289 23.650 1.00 0.00 ATOM 755 CB GLN 98 20.013 24.154 24.628 1.00 0.00 ATOM 756 CG GLN 98 21.490 23.820 24.683 1.00 0.00 ATOM 757 CD GLN 98 22.277 24.710 25.623 1.00 0.00 ATOM 758 OE1 GLN 98 23.417 25.083 25.343 1.00 0.00 ATOM 759 NE2 GLN 98 21.655 25.086 26.738 1.00 0.00 ATOM 760 O GLN 98 17.872 24.655 22.185 1.00 0.00 ATOM 761 C GLN 98 17.882 23.878 23.143 1.00 0.00 ATOM 762 N ILE 99 16.789 23.582 23.839 1.00 0.00 ATOM 763 CA ILE 99 15.506 24.088 23.447 1.00 0.00 ATOM 764 CB ILE 99 14.711 23.069 22.620 1.00 0.00 ATOM 765 CG1 ILE 99 14.662 21.739 23.351 1.00 0.00 ATOM 766 CG2 ILE 99 15.344 22.826 21.240 1.00 0.00 ATOM 767 CD1 ILE 99 13.388 20.983 23.002 1.00 0.00 ATOM 768 O ILE 99 14.970 23.920 25.773 1.00 0.00 ATOM 769 C ILE 99 14.721 24.471 24.700 1.00 0.00 ATOM 770 N VAL 100 13.632 25.210 24.516 1.00 0.00 ATOM 771 CA VAL 100 12.805 25.630 25.642 1.00 0.00 ATOM 772 CB VAL 100 12.955 27.141 25.913 1.00 0.00 ATOM 773 CG1 VAL 100 12.081 27.596 27.096 1.00 0.00 ATOM 774 CG2 VAL 100 14.399 27.532 26.225 1.00 0.00 ATOM 775 O VAL 100 10.790 25.835 24.357 1.00 0.00 ATOM 776 C VAL 100 11.315 25.426 25.393 1.00 0.00 ATOM 777 N GLN 101 10.625 24.841 26.368 1.00 0.00 ATOM 778 CA GLN 101 9.201 24.601 26.238 1.00 0.00 ATOM 779 CB GLN 101 8.942 23.124 26.465 1.00 0.00 ATOM 780 CG GLN 101 7.453 22.857 26.277 1.00 0.00 ATOM 781 CD GLN 101 7.105 21.409 26.425 1.00 0.00 ATOM 782 OE1 GLN 101 7.764 20.616 27.075 1.00 0.00 ATOM 783 NE2 GLN 101 5.857 21.147 26.145 1.00 0.00 ATOM 784 O GLN 101 8.645 25.122 28.490 1.00 0.00 ATOM 785 C GLN 101 8.341 25.214 27.300 1.00 0.00 ATOM 786 N LEU 102 7.194 25.747 26.892 1.00 0.00 ATOM 787 CA LEU 102 6.273 26.371 27.834 1.00 0.00 ATOM 788 CB LEU 102 6.315 27.844 27.536 1.00 0.00 ATOM 789 CG LEU 102 5.263 28.684 28.208 1.00 0.00 ATOM 790 CD1 LEU 102 5.138 28.477 29.705 1.00 0.00 ATOM 791 CD2 LEU 102 5.769 30.051 27.880 1.00 0.00 ATOM 792 O LEU 102 4.555 26.219 26.259 1.00 0.00 ATOM 793 C LEU 102 4.870 25.959 27.429 1.00 0.00 ATOM 794 N PRO 103 4.122 25.447 28.388 1.00 0.00 ATOM 795 CA PRO 103 2.681 25.250 28.212 1.00 0.00 ATOM 796 CB PRO 103 2.325 24.229 29.270 1.00 0.00 ATOM 797 CG PRO 103 3.608 23.540 29.672 1.00 0.00 ATOM 798 CD PRO 103 4.633 24.649 29.521 1.00 0.00 ATOM 799 O PRO 103 2.530 27.636 28.480 1.00 0.00 ATOM 800 C PRO 103 1.899 26.562 28.403 1.00 0.00 TER END