PFRMAT TS TARGET T0311 AUTHOR 5370-1100-4902 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 8 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 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 T0311 had an easily predicted core (D11-W74), but the C-terminal METHOD helices had no obvious templates. We tried packing them in various METHOD ways by alternating between using ProteinShop to place them by hand METHOD and using undertaker to fix up the mess ProteinShop left behind. METHOD METHOD Model 1 is try12-opt2, our best-scoring model with undertaker. METHOD Model 2 is try12-opt2.gromacs0.repack-nonPC, the backbone that rosetta METHOD most likes repacking. It was obtained from try12-opt2 by METHOD doing a quick optimization with gromacs, then repacking the METHOD sidechains with rosetta. METHOD METHOD Model 3 is try5-opt2, which also scores well, but has a kink in the helix at S75. METHOD Model 4 is try9-opt2, a different helix-packing arrangement. METHOD Model 5 is try6-opt2, yet another helix-packing arrangement. METHOD METHOD All these models were based on the assumption of a monomer. METHOD REMARK 6 REMARK 6 T0311 model 4 Wed Jul 5 12:09:09 2006 MODEL 4 PARENT 1utx_A 2b5a_A 1lmb_3 1y7y_A 1adr REMARK 7 REMARK 7 ALLPARENTS 1utx_A 2b5a_A 1lmb_3 1y7y_A 1adr 1y9q_A 2a6c_A REMARK 7 ALLPARENTS 1r69 1b0n_A 1dwk_A 2bnm_A 2cro 1hlv_A 2auw_A REMARK 7 ALLPARENTS 1lli_A 1zzc_A 1umq_A 1cjg_A 2bjc_A 1jft_A 1rzs_A REMARK 7 ALLPARENTS 2awi_A 1rzr_A 2or1_L 1dw9_A 1neq ATOM 1 N MET 1 11.962 26.248 21.695 1.00 0.00 ATOM 2 CA MET 1 11.582 25.686 23.022 1.00 0.00 ATOM 3 CB MET 1 12.300 24.358 23.289 1.00 0.00 ATOM 4 CG MET 1 12.104 23.795 24.706 1.00 0.00 ATOM 5 SD MET 1 12.729 22.103 24.947 1.00 0.00 ATOM 6 CE MET 1 11.724 21.187 23.780 1.00 0.00 ATOM 7 O MET 1 13.254 27.000 24.135 1.00 0.00 ATOM 8 C MET 1 12.134 26.498 24.192 1.00 0.00 ATOM 9 N LYS 2 11.365 26.619 25.260 1.00 0.00 ATOM 10 CA LYS 2 11.796 27.372 26.433 1.00 0.00 ATOM 11 CB LYS 2 10.622 27.581 27.394 1.00 0.00 ATOM 12 CG LYS 2 9.586 28.543 26.824 1.00 0.00 ATOM 13 CD LYS 2 8.360 28.697 27.703 1.00 0.00 ATOM 14 CE LYS 2 7.358 29.650 27.070 1.00 0.00 ATOM 15 NZ LYS 2 6.109 29.731 27.879 1.00 0.00 ATOM 16 O LYS 2 13.871 27.307 27.601 1.00 0.00 ATOM 17 C LYS 2 12.934 26.668 27.156 1.00 0.00 ATOM 18 N MET 3 12.870 25.342 27.250 1.00 0.00 ATOM 19 CA MET 3 13.928 24.593 27.911 1.00 0.00 ATOM 20 CB MET 3 13.504 23.132 28.106 1.00 0.00 ATOM 21 CG MET 3 12.346 22.992 29.078 1.00 0.00 ATOM 22 SD MET 3 11.965 21.290 29.487 1.00 0.00 ATOM 23 CE MET 3 10.988 20.836 28.116 1.00 0.00 ATOM 24 O MET 3 16.312 24.782 27.711 1.00 0.00 ATOM 25 C MET 3 15.234 24.678 27.130 1.00 0.00 ATOM 26 N ALA 4 15.136 24.684 25.802 1.00 0.00 ATOM 27 CA ALA 4 16.314 24.755 24.953 1.00 0.00 ATOM 28 CB ALA 4 15.929 24.114 23.616 1.00 0.00 ATOM 29 O ALA 4 18.011 26.323 24.415 1.00 0.00 ATOM 30 C ALA 4 16.864 26.165 24.883 1.00 0.00 ATOM 31 N ASN 5 16.109 27.201 25.290 1.00 0.00 ATOM 32 CA ASN 5 16.609 28.567 25.242 1.00 0.00 ATOM 33 CB ASN 5 15.556 29.596 25.641 1.00 0.00 ATOM 34 CG ASN 5 14.521 29.880 24.553 1.00 0.00 ATOM 35 ND2 ASN 5 13.401 30.388 24.942 1.00 0.00 ATOM 36 OD1 ASN 5 14.738 29.711 23.390 1.00 0.00 ATOM 37 O ASN 5 18.857 29.137 25.878 1.00 0.00 ATOM 38 C ASN 5 17.782 28.677 26.221 1.00 0.00 ATOM 39 N HIS 6 17.559 28.155 27.586 1.00 0.00 ATOM 40 CA HIS 6 18.593 28.163 28.582 1.00 0.00 ATOM 41 CB HIS 6 18.096 27.689 29.947 1.00 0.00 ATOM 42 CG HIS 6 16.900 28.476 30.375 1.00 0.00 ATOM 43 CD2 HIS 6 15.585 28.314 30.110 1.00 0.00 ATOM 44 ND1 HIS 6 17.012 29.570 31.168 1.00 0.00 ATOM 45 CE1 HIS 6 15.800 30.064 31.377 1.00 0.00 ATOM 46 NE2 HIS 6 14.907 29.322 30.746 1.00 0.00 ATOM 47 O HIS 6 19.466 26.164 27.542 1.00 0.00 ATOM 48 C HIS 6 19.717 27.249 28.034 1.00 0.00 ATOM 49 N PRO 7 20.958 27.653 28.170 1.00 0.00 ATOM 50 CA PRO 7 22.044 26.834 27.628 1.00 0.00 ATOM 51 CB PRO 7 23.212 27.793 27.597 1.00 0.00 ATOM 52 CG PRO 7 22.931 28.696 28.773 1.00 0.00 ATOM 53 CD PRO 7 21.453 28.912 28.721 1.00 0.00 ATOM 54 O PRO 7 23.231 24.821 27.852 1.00 0.00 ATOM 55 C PRO 7 22.381 25.548 28.308 1.00 0.00 ATOM 56 N ARG 8 21.703 25.243 29.407 1.00 0.00 ATOM 57 CA ARG 8 21.983 23.966 30.083 1.00 0.00 ATOM 58 CB ARG 8 20.540 23.893 31.056 1.00 0.00 ATOM 59 CG ARG 8 19.789 25.141 31.414 1.00 0.00 ATOM 60 CD ARG 8 18.470 24.809 32.090 1.00 0.00 ATOM 61 NE ARG 8 17.902 25.943 32.774 1.00 0.00 ATOM 62 CZ ARG 8 16.969 25.858 33.704 1.00 0.00 ATOM 63 NH1 ARG 8 16.466 24.675 34.068 1.00 0.00 ATOM 64 NH2 ARG 8 16.521 26.960 34.263 1.00 0.00 ATOM 65 O ARG 8 22.582 21.788 29.323 1.00 0.00 ATOM 66 C ARG 8 21.809 22.732 29.180 1.00 0.00 ATOM 67 N PRO 9 20.812 22.680 28.300 1.00 0.00 ATOM 68 CA PRO 9 20.670 21.495 27.444 1.00 0.00 ATOM 69 CB PRO 9 19.547 21.932 26.485 1.00 0.00 ATOM 70 CG PRO 9 18.757 22.918 27.296 1.00 0.00 ATOM 71 CD PRO 9 19.787 23.695 28.055 1.00 0.00 ATOM 72 O PRO 9 22.193 20.009 26.309 1.00 0.00 ATOM 73 C PRO 9 21.907 21.174 26.602 1.00 0.00 ATOM 74 N GLY 10 22.654 22.277 26.195 1.00 0.00 ATOM 75 CA GLY 10 23.839 22.129 25.371 1.00 0.00 ATOM 76 O GLY 10 25.652 20.578 25.477 1.00 0.00 ATOM 77 C GLY 10 24.971 21.409 26.083 1.00 0.00 ATOM 78 N ASP 11 25.162 21.714 27.367 1.00 0.00 ATOM 79 CA ASP 11 26.157 21.004 28.169 1.00 0.00 ATOM 80 CB ASP 11 26.181 21.546 29.599 1.00 0.00 ATOM 81 CG ASP 11 26.818 22.921 29.689 1.00 0.00 ATOM 82 OD1 ASP 11 27.448 23.348 28.701 1.00 0.00 ATOM 83 OD2 ASP 11 26.683 23.569 30.748 1.00 0.00 ATOM 84 O ASP 11 26.711 18.651 28.159 1.00 0.00 ATOM 85 C ASP 11 25.825 19.522 28.272 1.00 0.00 ATOM 86 N ILE 12 24.558 19.216 28.477 1.00 0.00 ATOM 87 CA ILE 12 24.121 17.836 28.519 1.00 0.00 ATOM 88 CB ILE 12 22.633 17.742 28.904 1.00 0.00 ATOM 89 CG1 ILE 12 22.396 18.361 30.280 1.00 0.00 ATOM 90 CG2 ILE 12 22.180 16.290 28.940 1.00 0.00 ATOM 91 CD1 ILE 12 23.166 17.684 31.393 1.00 0.00 ATOM 92 O ILE 12 24.794 15.980 27.188 1.00 0.00 ATOM 93 C ILE 12 24.347 17.137 27.200 1.00 0.00 ATOM 94 N ILE 13 24.027 17.772 26.084 1.00 0.00 ATOM 95 CA ILE 13 24.220 17.153 24.770 1.00 0.00 ATOM 96 CB ILE 13 23.629 18.009 23.642 1.00 0.00 ATOM 97 CG1 ILE 13 22.113 18.220 23.836 1.00 0.00 ATOM 98 CG2 ILE 13 23.946 17.438 22.285 1.00 0.00 ATOM 99 CD1 ILE 13 21.471 19.153 22.849 1.00 0.00 ATOM 100 O ILE 13 26.058 15.789 24.039 1.00 0.00 ATOM 101 C ILE 13 25.703 16.866 24.518 1.00 0.00 ATOM 102 N GLN 14 26.536 17.826 24.851 1.00 0.00 ATOM 103 CA GLN 14 27.975 17.646 24.665 1.00 0.00 ATOM 104 CB GLN 14 28.664 18.828 25.650 1.00 0.00 ATOM 105 CG GLN 14 29.931 19.545 25.223 1.00 0.00 ATOM 106 CD GLN 14 30.609 20.268 26.366 1.00 0.00 ATOM 107 OE1 GLN 14 29.962 20.972 27.145 1.00 0.00 ATOM 108 NE2 GLN 14 31.924 20.106 26.470 1.00 0.00 ATOM 109 O GLN 14 29.233 15.618 25.051 1.00 0.00 ATOM 110 C GLN 14 28.456 16.445 25.500 1.00 0.00 ATOM 111 N GLU 15 28.021 16.363 26.742 1.00 0.00 ATOM 112 CA GLU 15 28.424 15.277 27.639 1.00 0.00 ATOM 113 CB GLU 15 27.789 15.460 29.021 1.00 0.00 ATOM 114 CG GLU 15 28.193 14.402 30.034 1.00 0.00 ATOM 115 CD GLU 15 27.574 14.636 31.397 1.00 0.00 ATOM 116 OE1 GLU 15 26.836 15.634 31.554 1.00 0.00 ATOM 117 OE2 GLU 15 27.823 13.822 32.312 1.00 0.00 ATOM 118 O GLU 15 28.796 12.998 26.999 1.00 0.00 ATOM 119 C GLU 15 27.989 13.923 27.084 1.00 0.00 ATOM 120 N SER 16 26.725 13.813 26.687 1.00 0.00 ATOM 121 CA SER 16 26.215 12.560 26.175 1.00 0.00 ATOM 122 CB SER 16 24.706 12.653 25.938 1.00 0.00 ATOM 123 OG SER 16 24.008 12.808 27.160 1.00 0.00 ATOM 124 O SER 16 27.228 11.023 24.636 1.00 0.00 ATOM 125 C SER 16 26.876 12.181 24.852 1.00 0.00 ATOM 126 N LEU 17 27.059 13.145 23.964 1.00 0.00 ATOM 127 CA LEU 17 27.675 12.882 22.668 1.00 0.00 ATOM 128 CB LEU 17 27.732 14.142 21.800 1.00 0.00 ATOM 129 CG LEU 17 26.360 14.598 21.271 1.00 0.00 ATOM 130 CD1 LEU 17 26.494 15.936 20.548 1.00 0.00 ATOM 131 CD2 LEU 17 25.777 13.572 20.268 1.00 0.00 ATOM 132 O LEU 17 29.518 11.393 22.287 1.00 0.00 ATOM 133 C LEU 17 29.101 12.402 22.865 1.00 0.00 ATOM 134 N ASP 18 29.886 13.125 23.684 1.00 0.00 ATOM 135 CA ASP 18 31.291 12.760 23.895 1.00 0.00 ATOM 136 CB ASP 18 32.061 13.639 24.771 1.00 0.00 ATOM 137 CG ASP 18 32.617 14.812 24.006 1.00 0.00 ATOM 138 OD1 ASP 18 32.519 14.903 22.759 1.00 0.00 ATOM 139 OD2 ASP 18 33.233 15.755 24.613 1.00 0.00 ATOM 140 O ASP 18 32.160 10.530 24.172 1.00 0.00 ATOM 141 C ASP 18 31.339 11.403 24.561 1.00 0.00 ATOM 142 N GLU 19 30.487 11.106 25.571 1.00 0.00 ATOM 143 CA GLU 19 30.496 9.779 26.203 1.00 0.00 ATOM 144 CB GLU 19 29.360 9.744 27.314 1.00 0.00 ATOM 145 CG GLU 19 29.609 10.509 28.577 1.00 0.00 ATOM 146 CD GLU 19 31.001 10.289 29.137 1.00 0.00 ATOM 147 OE1 GLU 19 31.362 9.152 29.524 1.00 0.00 ATOM 148 OE2 GLU 19 31.740 11.285 29.175 1.00 0.00 ATOM 149 O GLU 19 30.780 7.560 25.334 1.00 0.00 ATOM 150 C GLU 19 30.248 8.661 25.195 1.00 0.00 ATOM 151 N LEU 20 29.448 8.981 24.169 1.00 0.00 ATOM 152 CA LEU 20 29.125 8.004 23.133 1.00 0.00 ATOM 153 CB LEU 20 27.776 8.355 22.500 1.00 0.00 ATOM 154 CG LEU 20 26.561 8.301 23.431 1.00 0.00 ATOM 155 CD1 LEU 20 25.310 8.774 22.705 1.00 0.00 ATOM 156 CD2 LEU 20 26.319 6.881 23.917 1.00 0.00 ATOM 157 O LEU 20 30.046 7.090 21.105 1.00 0.00 ATOM 158 C LEU 20 30.163 7.898 22.048 1.00 0.00 ATOM 159 N ASN 21 31.184 8.745 22.070 1.00 0.00 ATOM 160 CA ASN 21 32.253 8.779 21.091 1.00 0.00 ATOM 161 CB ASN 21 32.919 7.427 20.978 1.00 0.00 ATOM 162 CG ASN 21 33.561 7.039 22.297 1.00 0.00 ATOM 163 ND2 ASN 21 33.315 5.811 22.741 1.00 0.00 ATOM 164 OD1 ASN 21 34.266 7.845 22.916 1.00 0.00 ATOM 165 O ASN 21 32.143 8.678 18.674 1.00 0.00 ATOM 166 C ASN 21 31.755 9.213 19.705 1.00 0.00 ATOM 167 N VAL 22 30.910 10.211 19.700 1.00 0.00 ATOM 168 CA VAL 22 30.407 10.772 18.434 1.00 0.00 ATOM 169 CB VAL 22 28.869 10.637 18.337 1.00 0.00 ATOM 170 CG1 VAL 22 28.480 9.166 18.328 1.00 0.00 ATOM 171 CG2 VAL 22 28.201 11.355 19.498 1.00 0.00 ATOM 172 O VAL 22 30.770 13.026 19.258 1.00 0.00 ATOM 173 C VAL 22 30.883 12.213 18.308 1.00 0.00 ATOM 174 N SER 23 31.478 12.522 17.168 1.00 0.00 ATOM 175 CA SER 23 31.879 13.892 16.856 1.00 0.00 ATOM 176 CB SER 23 32.840 13.970 15.669 1.00 0.00 ATOM 177 OG SER 23 32.194 13.606 14.464 1.00 0.00 ATOM 178 O SER 23 29.591 14.254 16.302 1.00 0.00 ATOM 179 C SER 23 30.677 14.761 16.556 1.00 0.00 ATOM 180 N LEU 24 30.876 16.097 16.575 1.00 0.00 ATOM 181 CA LEU 24 29.795 16.996 16.207 1.00 0.00 ATOM 182 CB LEU 24 30.189 18.425 16.413 1.00 0.00 ATOM 183 CG LEU 24 30.355 18.778 17.888 1.00 0.00 ATOM 184 CD1 LEU 24 30.884 20.203 18.003 1.00 0.00 ATOM 185 CD2 LEU 24 29.025 18.620 18.618 1.00 0.00 ATOM 186 O LEU 24 28.147 16.776 14.442 1.00 0.00 ATOM 187 C LEU 24 29.348 16.781 14.745 1.00 0.00 ATOM 188 N ARG 25 30.331 16.558 13.893 1.00 0.00 ATOM 189 CA ARG 25 30.072 16.304 12.465 1.00 0.00 ATOM 190 CB ARG 25 31.662 15.792 11.990 1.00 0.00 ATOM 191 CG ARG 25 32.804 16.154 12.923 1.00 0.00 ATOM 192 CD ARG 25 34.073 16.482 12.154 1.00 0.00 ATOM 193 NE ARG 25 34.508 15.392 11.281 1.00 0.00 ATOM 194 CZ ARG 25 34.938 14.209 11.709 1.00 0.00 ATOM 195 NH1 ARG 25 34.997 13.949 13.011 1.00 0.00 ATOM 196 NH2 ARG 25 35.315 13.284 10.837 1.00 0.00 ATOM 197 O ARG 25 28.265 15.032 11.592 1.00 0.00 ATOM 198 C ARG 25 29.250 15.027 12.303 1.00 0.00 ATOM 199 N GLU 26 29.651 13.955 12.972 1.00 0.00 ATOM 200 CA GLU 26 28.953 12.680 12.913 1.00 0.00 ATOM 201 CB GLU 26 29.747 11.649 13.716 1.00 0.00 ATOM 202 CG GLU 26 28.990 10.302 13.788 1.00 0.00 ATOM 203 CD GLU 26 29.805 9.128 14.284 1.00 0.00 ATOM 204 OE1 GLU 26 31.009 9.151 14.244 1.00 0.00 ATOM 205 OE2 GLU 26 29.196 8.152 14.768 1.00 0.00 ATOM 206 O GLU 26 26.574 12.307 12.816 1.00 0.00 ATOM 207 C GLU 26 27.520 12.814 13.425 1.00 0.00 ATOM 208 N PHE 27 27.373 13.491 14.562 1.00 0.00 ATOM 209 CA PHE 27 26.057 13.681 15.163 1.00 0.00 ATOM 210 CB PHE 27 26.229 14.300 16.531 1.00 0.00 ATOM 211 CG PHE 27 25.009 14.596 17.324 1.00 0.00 ATOM 212 CD1 PHE 27 24.050 13.649 17.637 1.00 0.00 ATOM 213 CD2 PHE 27 24.844 15.890 17.873 1.00 0.00 ATOM 214 CE1 PHE 27 22.955 14.003 18.455 1.00 0.00 ATOM 215 CE2 PHE 27 23.794 16.227 18.666 1.00 0.00 ATOM 216 CZ PHE 27 22.849 15.264 18.978 1.00 0.00 ATOM 217 O PHE 27 24.000 14.163 14.016 1.00 0.00 ATOM 218 C PHE 27 25.178 14.480 14.202 1.00 0.00 ATOM 219 N ALA 28 25.756 15.516 13.599 1.00 0.00 ATOM 220 CA ALA 28 25.026 16.362 12.656 1.00 0.00 ATOM 221 CB ALA 28 25.830 17.490 12.118 1.00 0.00 ATOM 222 O ALA 28 23.382 15.667 11.051 1.00 0.00 ATOM 223 C ALA 28 24.528 15.531 11.477 1.00 0.00 ATOM 224 N ARG 29 25.404 14.675 10.957 1.00 0.00 ATOM 225 CA ARG 29 25.059 13.823 9.820 1.00 0.00 ATOM 226 CB ARG 29 26.197 12.952 9.329 1.00 0.00 ATOM 227 CG ARG 29 27.288 13.832 8.680 1.00 0.00 ATOM 228 CD ARG 29 28.530 13.097 8.167 1.00 0.00 ATOM 229 NE ARG 29 29.289 13.995 7.270 1.00 0.00 ATOM 230 CZ ARG 29 30.538 13.798 6.911 1.00 0.00 ATOM 231 NH1 ARG 29 31.175 12.760 7.358 1.00 0.00 ATOM 232 NH2 ARG 29 31.163 14.644 6.094 1.00 0.00 ATOM 233 O ARG 29 23.023 12.612 9.447 1.00 0.00 ATOM 234 C ARG 29 23.989 12.794 10.189 1.00 0.00 ATOM 235 N ALA 30 24.123 12.146 11.347 1.00 0.00 ATOM 236 CA ALA 30 23.112 11.188 11.785 1.00 0.00 ATOM 237 CB ALA 30 23.567 10.527 13.077 1.00 0.00 ATOM 238 O ALA 30 20.716 11.213 11.752 1.00 0.00 ATOM 239 C ALA 30 21.736 11.842 12.006 1.00 0.00 ATOM 240 N MET 31 21.761 13.070 12.566 1.00 0.00 ATOM 241 CA MET 31 20.513 13.790 12.866 1.00 0.00 ATOM 242 CB MET 31 21.149 14.396 14.450 1.00 0.00 ATOM 243 CG MET 31 21.790 15.697 14.064 1.00 0.00 ATOM 244 SD MET 31 22.305 16.606 15.563 1.00 0.00 ATOM 245 CE MET 31 20.808 16.997 16.161 1.00 0.00 ATOM 246 O MET 31 19.010 15.384 11.922 1.00 0.00 ATOM 247 C MET 31 19.986 14.674 11.730 1.00 0.00 ATOM 248 N GLU 32 20.683 14.718 10.597 1.00 0.00 ATOM 249 CA GLU 32 20.310 15.573 9.478 1.00 0.00 ATOM 250 CB GLU 32 19.631 14.684 8.388 1.00 0.00 ATOM 251 CG GLU 32 20.595 13.631 7.809 1.00 0.00 ATOM 252 CD GLU 32 19.924 12.601 6.908 1.00 0.00 ATOM 253 OE1 GLU 32 20.657 11.969 6.119 1.00 0.00 ATOM 254 OE2 GLU 32 18.694 12.406 6.988 1.00 0.00 ATOM 255 O GLU 32 19.515 17.835 9.300 1.00 0.00 ATOM 256 C GLU 32 20.338 17.062 9.791 1.00 0.00 ATOM 257 N ILE 33 21.324 17.488 10.524 1.00 0.00 ATOM 258 CA ILE 33 21.484 18.850 10.993 1.00 0.00 ATOM 259 CB ILE 33 21.287 18.832 12.518 1.00 0.00 ATOM 260 CG1 ILE 33 20.080 19.676 12.881 1.00 0.00 ATOM 261 CG2 ILE 33 22.557 19.237 13.275 1.00 0.00 ATOM 262 CD1 ILE 33 18.798 18.978 12.569 1.00 0.00 ATOM 263 O ILE 33 23.851 18.615 10.501 1.00 0.00 ATOM 264 C ILE 33 22.872 19.334 10.613 1.00 0.00 ATOM 265 N ALA 34 22.933 20.714 10.433 1.00 0.00 ATOM 266 CA ALA 34 24.218 21.361 10.110 1.00 0.00 ATOM 267 CB ALA 34 24.020 22.836 9.875 1.00 0.00 ATOM 268 O ALA 34 24.746 21.412 12.441 1.00 0.00 ATOM 269 C ALA 34 25.151 21.198 11.304 1.00 0.00 ATOM 270 N PRO 35 26.428 20.909 11.054 1.00 0.00 ATOM 271 CA PRO 35 27.406 20.861 12.148 1.00 0.00 ATOM 272 CB PRO 35 28.723 20.509 11.451 1.00 0.00 ATOM 273 CG PRO 35 28.310 19.732 10.247 1.00 0.00 ATOM 274 CD PRO 35 27.055 20.385 9.738 1.00 0.00 ATOM 275 O PRO 35 27.691 22.244 14.100 1.00 0.00 ATOM 276 C PRO 35 27.510 22.207 12.882 1.00 0.00 ATOM 277 N SER 36 27.380 23.323 12.122 1.00 0.00 ATOM 278 CA SER 36 27.464 24.633 12.769 1.00 0.00 ATOM 279 CB SER 36 27.317 25.764 11.795 1.00 0.00 ATOM 280 OG SER 36 26.014 25.761 11.177 1.00 0.00 ATOM 281 O SER 36 26.477 25.388 14.831 1.00 0.00 ATOM 282 C SER 36 26.322 24.769 13.782 1.00 0.00 ATOM 283 N THR 37 25.167 24.182 13.444 1.00 0.00 ATOM 284 CA THR 37 23.993 24.247 14.308 1.00 0.00 ATOM 285 CB THR 37 22.770 23.694 13.554 1.00 0.00 ATOM 286 CG2 THR 37 21.537 23.726 14.443 1.00 0.00 ATOM 287 OG1 THR 37 22.522 24.490 12.387 1.00 0.00 ATOM 288 O THR 37 23.810 23.894 16.660 1.00 0.00 ATOM 289 C THR 37 24.183 23.437 15.594 1.00 0.00 ATOM 290 N ALA 38 24.742 22.230 15.503 1.00 0.00 ATOM 291 CA ALA 38 25.040 21.428 16.678 1.00 0.00 ATOM 292 CB ALA 38 25.568 20.140 16.308 1.00 0.00 ATOM 293 O ALA 38 25.764 22.234 18.845 1.00 0.00 ATOM 294 C ALA 38 25.970 22.184 17.627 1.00 0.00 ATOM 295 N SER 39 26.978 22.829 17.055 1.00 0.00 ATOM 296 CA SER 39 27.915 23.599 17.849 1.00 0.00 ATOM 297 CB SER 39 29.030 24.159 16.969 1.00 0.00 ATOM 298 OG SER 39 29.857 23.120 16.470 1.00 0.00 ATOM 299 O SER 39 27.435 25.013 19.706 1.00 0.00 ATOM 300 C SER 39 27.186 24.764 18.523 1.00 0.00 ATOM 301 N ARG 40 26.348 25.486 17.778 1.00 0.00 ATOM 302 CA ARG 40 25.595 26.610 18.316 1.00 0.00 ATOM 303 CB ARG 40 24.383 26.816 17.115 1.00 0.00 ATOM 304 CG ARG 40 23.970 28.192 16.564 1.00 0.00 ATOM 305 CD ARG 40 24.831 28.615 15.368 1.00 0.00 ATOM 306 NE ARG 40 24.585 27.761 14.209 1.00 0.00 ATOM 307 CZ ARG 40 23.555 27.894 13.378 1.00 0.00 ATOM 308 NH1 ARG 40 22.666 28.862 13.555 1.00 0.00 ATOM 309 NH2 ARG 40 23.395 27.041 12.373 1.00 0.00 ATOM 310 O ARG 40 24.537 26.816 20.458 1.00 0.00 ATOM 311 C ARG 40 24.669 26.145 19.440 1.00 0.00 ATOM 312 N LEU 41 24.016 24.977 19.271 1.00 0.00 ATOM 313 CA LEU 41 23.118 24.470 20.301 1.00 0.00 ATOM 314 CB LEU 41 22.374 23.220 19.826 1.00 0.00 ATOM 315 CG LEU 41 21.304 23.526 18.766 1.00 0.00 ATOM 316 CD1 LEU 41 20.733 22.215 18.204 1.00 0.00 ATOM 317 CD2 LEU 41 20.159 24.359 19.415 1.00 0.00 ATOM 318 O LEU 41 23.472 24.416 22.676 1.00 0.00 ATOM 319 C LEU 41 23.917 24.161 21.562 1.00 0.00 ATOM 320 N LEU 42 25.106 23.641 21.384 1.00 0.00 ATOM 321 CA LEU 42 25.955 23.310 22.518 1.00 0.00 ATOM 322 CB LEU 42 27.240 22.617 22.063 1.00 0.00 ATOM 323 CG LEU 42 27.085 21.202 21.501 1.00 0.00 ATOM 324 CD1 LEU 42 28.405 20.699 20.937 1.00 0.00 ATOM 325 CD2 LEU 42 26.635 20.236 22.589 1.00 0.00 ATOM 326 O LEU 42 26.570 24.457 24.502 1.00 0.00 ATOM 327 C LEU 42 26.296 24.566 23.315 1.00 0.00 ATOM 328 N THR 43 26.310 25.761 22.639 1.00 0.00 ATOM 329 CA THR 43 26.681 27.029 23.291 1.00 0.00 ATOM 330 CB THR 43 27.478 27.955 22.354 1.00 0.00 ATOM 331 CG2 THR 43 28.793 27.304 21.954 1.00 0.00 ATOM 332 OG1 THR 43 26.710 28.217 21.171 1.00 0.00 ATOM 333 O THR 43 25.526 28.875 24.343 1.00 0.00 ATOM 334 C THR 43 25.439 27.777 23.760 1.00 0.00 ATOM 335 N GLY 44 24.259 27.275 23.455 1.00 0.00 ATOM 336 CA GLY 44 23.022 27.937 23.833 1.00 0.00 ATOM 337 O GLY 44 21.495 29.628 23.035 1.00 0.00 ATOM 338 C GLY 44 22.534 28.959 22.815 1.00 0.00 ATOM 339 N LYS 45 23.163 29.024 21.679 1.00 0.00 ATOM 340 CA LYS 45 22.815 30.111 20.730 1.00 0.00 ATOM 341 CB LYS 45 23.925 30.350 19.674 1.00 0.00 ATOM 342 CG LYS 45 23.699 31.290 18.667 1.00 0.00 ATOM 343 CD LYS 45 24.824 31.364 17.647 1.00 0.00 ATOM 344 CE LYS 45 24.580 32.471 16.635 1.00 0.00 ATOM 345 NZ LYS 45 25.674 32.554 15.629 1.00 0.00 ATOM 346 O LYS 45 20.894 30.868 19.534 1.00 0.00 ATOM 347 C LYS 45 21.468 29.906 20.046 1.00 0.00 ATOM 348 N ALA 46 20.960 28.685 20.006 1.00 0.00 ATOM 349 CA ALA 46 19.787 28.462 19.183 1.00 0.00 ATOM 350 CB ALA 46 20.042 27.343 18.235 1.00 0.00 ATOM 351 O ALA 46 18.567 27.532 20.972 1.00 0.00 ATOM 352 C ALA 46 18.507 28.175 19.926 1.00 0.00 ATOM 353 N ALA 47 17.438 28.620 19.343 1.00 0.00 ATOM 354 CA ALA 47 16.127 28.376 19.944 1.00 0.00 ATOM 355 CB ALA 47 15.099 29.269 19.260 1.00 0.00 ATOM 356 O ALA 47 14.596 26.639 19.296 1.00 0.00 ATOM 357 C ALA 47 15.661 26.915 19.855 1.00 0.00 ATOM 358 N LEU 48 16.639 25.981 20.215 1.00 0.00 ATOM 359 CA LEU 48 16.348 24.583 19.956 1.00 0.00 ATOM 360 CB LEU 48 17.147 23.698 20.889 1.00 0.00 ATOM 361 CG LEU 48 16.869 22.191 20.801 1.00 0.00 ATOM 362 CD1 LEU 48 17.263 21.657 19.438 1.00 0.00 ATOM 363 CD2 LEU 48 17.622 21.477 21.900 1.00 0.00 ATOM 364 O LEU 48 14.427 24.891 21.389 1.00 0.00 ATOM 365 C LEU 48 14.935 24.317 20.391 1.00 0.00 ATOM 366 N THR 49 14.298 23.500 19.570 1.00 0.00 ATOM 367 CA THR 49 12.904 23.188 19.722 1.00 0.00 ATOM 368 CB THR 49 12.053 23.817 18.603 1.00 0.00 ATOM 369 CG2 THR 49 12.272 25.320 18.547 1.00 0.00 ATOM 370 OG1 THR 49 12.420 23.248 17.340 1.00 0.00 ATOM 371 O THR 49 13.618 20.883 19.743 1.00 0.00 ATOM 372 C THR 49 12.682 21.673 19.719 1.00 0.00 ATOM 373 N PRO 50 11.417 21.319 19.909 1.00 0.00 ATOM 374 CA PRO 50 11.023 19.933 20.158 1.00 0.00 ATOM 375 CB PRO 50 9.495 19.960 20.073 1.00 0.00 ATOM 376 CG PRO 50 9.118 21.323 20.552 1.00 0.00 ATOM 377 CD PRO 50 10.133 22.265 19.967 1.00 0.00 ATOM 378 O PRO 50 12.109 17.883 19.494 1.00 0.00 ATOM 379 C PRO 50 11.584 18.944 19.140 1.00 0.00 ATOM 380 N GLU 51 11.430 19.260 17.853 1.00 0.00 ATOM 381 CA GLU 51 11.837 18.285 16.823 1.00 0.00 ATOM 382 CB GLU 51 11.506 18.811 15.425 1.00 0.00 ATOM 383 CG GLU 51 11.851 17.848 14.300 1.00 0.00 ATOM 384 CD GLU 51 11.477 18.391 12.935 1.00 0.00 ATOM 385 OE1 GLU 51 10.935 19.513 12.870 1.00 0.00 ATOM 386 OE2 GLU 51 11.725 17.690 11.931 1.00 0.00 ATOM 387 O GLU 51 13.758 16.852 16.788 1.00 0.00 ATOM 388 C GLU 51 13.336 18.007 16.861 1.00 0.00 ATOM 389 N MET 52 14.165 19.078 16.933 1.00 0.00 ATOM 390 CA MET 52 15.610 18.893 16.971 1.00 0.00 ATOM 391 CB MET 52 16.332 20.231 16.797 1.00 0.00 ATOM 392 CG MET 52 16.202 20.832 15.408 1.00 0.00 ATOM 393 SD MET 52 17.045 22.418 15.253 1.00 0.00 ATOM 394 CE MET 52 18.759 21.904 15.359 1.00 0.00 ATOM 395 O MET 52 16.952 17.366 18.255 1.00 0.00 ATOM 396 C MET 52 16.029 18.184 18.260 1.00 0.00 ATOM 397 N ALA 53 15.366 18.534 19.361 1.00 0.00 ATOM 398 CA ALA 53 15.677 17.920 20.649 1.00 0.00 ATOM 399 CB ALA 53 14.821 18.452 21.723 1.00 0.00 ATOM 400 O ALA 53 16.422 15.643 20.845 1.00 0.00 ATOM 401 C ALA 53 15.540 16.411 20.460 1.00 0.00 ATOM 402 N ILE 54 14.440 15.970 19.829 1.00 0.00 ATOM 403 CA ILE 54 14.203 14.556 19.591 1.00 0.00 ATOM 404 CB ILE 54 12.780 14.261 19.086 1.00 0.00 ATOM 405 CG1 ILE 54 11.752 14.539 20.187 1.00 0.00 ATOM 406 CG2 ILE 54 12.654 12.805 18.668 1.00 0.00 ATOM 407 CD1 ILE 54 10.320 14.529 19.702 1.00 0.00 ATOM 408 O ILE 54 15.637 12.818 18.750 1.00 0.00 ATOM 409 C ILE 54 15.187 13.934 18.589 1.00 0.00 ATOM 410 N LYS 55 15.484 14.649 17.491 1.00 0.00 ATOM 411 CA LYS 55 16.447 14.131 16.517 1.00 0.00 ATOM 412 CB LYS 55 16.656 15.123 15.370 1.00 0.00 ATOM 413 CG LYS 55 15.465 15.247 14.431 1.00 0.00 ATOM 414 CD LYS 55 15.742 16.245 13.319 1.00 0.00 ATOM 415 CE LYS 55 14.544 16.386 12.394 1.00 0.00 ATOM 416 NZ LYS 55 14.788 17.386 11.317 1.00 0.00 ATOM 417 O LYS 55 18.425 12.830 17.025 1.00 0.00 ATOM 418 C LYS 55 17.789 13.890 17.212 1.00 0.00 ATOM 419 N LEU 56 18.184 14.834 18.071 1.00 0.00 ATOM 420 CA LEU 56 19.460 14.719 18.754 1.00 0.00 ATOM 421 CB LEU 56 19.805 15.985 19.525 1.00 0.00 ATOM 422 CG LEU 56 19.567 17.338 18.844 1.00 0.00 ATOM 423 CD1 LEU 56 20.397 18.390 19.571 1.00 0.00 ATOM 424 CD2 LEU 56 19.940 17.284 17.364 1.00 0.00 ATOM 425 O LEU 56 20.346 12.725 19.802 1.00 0.00 ATOM 426 C LEU 56 19.440 13.553 19.747 1.00 0.00 ATOM 427 N SER 57 18.400 13.481 20.553 1.00 0.00 ATOM 428 CA SER 57 18.301 12.400 21.534 1.00 0.00 ATOM 429 CB SER 57 17.035 12.559 22.381 1.00 0.00 ATOM 430 OG SER 57 17.098 13.731 23.176 1.00 0.00 ATOM 431 O SER 57 18.880 10.081 21.338 1.00 0.00 ATOM 432 C SER 57 18.270 11.032 20.854 1.00 0.00 ATOM 433 N VAL 58 17.570 10.927 19.733 1.00 0.00 ATOM 434 CA VAL 58 17.491 9.668 18.995 1.00 0.00 ATOM 435 CB VAL 58 16.537 9.767 17.791 1.00 0.00 ATOM 436 CG1 VAL 58 16.653 8.531 16.916 1.00 0.00 ATOM 437 CG2 VAL 58 15.095 9.891 18.262 1.00 0.00 ATOM 438 O VAL 58 19.256 8.104 18.507 1.00 0.00 ATOM 439 C VAL 58 18.862 9.274 18.450 1.00 0.00 ATOM 440 N VAL 59 19.574 10.259 17.907 1.00 0.00 ATOM 441 CA VAL 59 20.902 10.015 17.358 1.00 0.00 ATOM 442 CB VAL 59 21.470 11.304 16.680 1.00 0.00 ATOM 443 CG1 VAL 59 22.888 11.094 16.183 1.00 0.00 ATOM 444 CG2 VAL 59 20.557 11.703 15.524 1.00 0.00 ATOM 445 O VAL 59 22.741 8.657 18.096 1.00 0.00 ATOM 446 C VAL 59 21.838 9.437 18.416 1.00 0.00 ATOM 447 N ILE 60 21.647 9.848 19.662 1.00 0.00 ATOM 448 CA ILE 60 22.462 9.357 20.784 1.00 0.00 ATOM 449 CB ILE 60 22.666 10.443 21.860 1.00 0.00 ATOM 450 CG1 ILE 60 21.324 10.827 22.489 1.00 0.00 ATOM 451 CG2 ILE 60 23.287 11.687 21.247 1.00 0.00 ATOM 452 CD1 ILE 60 21.455 11.725 23.696 1.00 0.00 ATOM 453 O ILE 60 22.533 7.477 22.274 1.00 0.00 ATOM 454 C ILE 60 21.880 8.104 21.430 1.00 0.00 ATOM 455 N GLY 61 20.718 7.693 20.991 1.00 0.00 ATOM 456 CA GLY 61 20.129 6.472 21.508 1.00 0.00 ATOM 457 O GLY 61 19.636 5.765 23.746 1.00 0.00 ATOM 458 C GLY 61 19.650 6.690 22.929 1.00 0.00 ATOM 459 N SER 62 19.170 7.889 23.284 1.00 0.00 ATOM 460 CA SER 62 18.745 8.199 24.633 1.00 0.00 ATOM 461 CB SER 62 19.728 9.171 25.270 1.00 0.00 ATOM 462 OG SER 62 20.927 8.455 25.467 1.00 0.00 ATOM 463 O SER 62 17.104 9.679 23.710 1.00 0.00 ATOM 464 C SER 62 17.378 8.861 24.587 1.00 0.00 ATOM 465 N SER 63 16.451 8.415 25.464 1.00 0.00 ATOM 466 CA SER 63 15.112 8.977 25.508 1.00 0.00 ATOM 467 CB SER 63 14.228 8.278 26.543 1.00 0.00 ATOM 468 OG SER 63 14.704 8.508 27.858 1.00 0.00 ATOM 469 O SER 63 16.009 10.839 26.706 1.00 0.00 ATOM 470 C SER 63 15.186 10.456 25.874 1.00 0.00 ATOM 471 N PRO 64 14.315 11.279 25.281 1.00 0.00 ATOM 472 CA PRO 64 14.265 12.700 25.652 1.00 0.00 ATOM 473 CB PRO 64 13.083 13.250 24.854 1.00 0.00 ATOM 474 CG PRO 64 13.003 12.373 23.648 1.00 0.00 ATOM 475 CD PRO 64 13.330 10.983 24.124 1.00 0.00 ATOM 476 O PRO 64 14.467 13.923 27.713 1.00 0.00 ATOM 477 C PRO 64 14.028 12.932 27.136 1.00 0.00 ATOM 478 N GLN 65 13.287 12.020 27.777 1.00 0.00 ATOM 479 CA GLN 65 13.015 12.103 29.204 1.00 0.00 ATOM 480 CB GLN 65 12.033 11.019 29.642 1.00 0.00 ATOM 481 CG GLN 65 10.607 11.157 29.148 1.00 0.00 ATOM 482 CD GLN 65 10.459 10.985 27.653 1.00 0.00 ATOM 483 OE1 GLN 65 11.251 10.301 26.995 1.00 0.00 ATOM 484 NE2 GLN 65 9.437 11.608 27.082 1.00 0.00 ATOM 485 O GLN 65 14.583 12.748 30.896 1.00 0.00 ATOM 486 C GLN 65 14.345 11.994 29.956 1.00 0.00 ATOM 487 N MET 66 15.239 11.080 29.576 1.00 0.00 ATOM 488 CA MET 66 16.545 10.948 30.243 1.00 0.00 ATOM 489 CB MET 66 17.304 9.739 29.691 1.00 0.00 ATOM 490 CG MET 66 16.700 8.400 30.080 1.00 0.00 ATOM 491 SD MET 66 16.670 8.141 31.864 1.00 0.00 ATOM 492 CE MET 66 18.421 7.983 32.213 1.00 0.00 ATOM 493 O MET 66 18.075 12.671 30.920 1.00 0.00 ATOM 494 C MET 66 17.386 12.198 30.010 1.00 0.00 ATOM 495 N TRP 67 17.307 12.734 28.805 1.00 0.00 ATOM 496 CA TRP 67 17.979 14.000 28.484 1.00 0.00 ATOM 497 CB TRP 67 17.640 14.418 27.077 1.00 0.00 ATOM 498 CG TRP 67 18.341 15.617 26.570 1.00 0.00 ATOM 499 CD1 TRP 67 19.647 15.708 26.249 1.00 0.00 ATOM 500 CD2 TRP 67 17.758 16.878 26.261 1.00 0.00 ATOM 501 CE2 TRP 67 18.780 17.694 25.753 1.00 0.00 ATOM 502 CE3 TRP 67 16.469 17.415 26.374 1.00 0.00 ATOM 503 NE1 TRP 67 19.930 16.958 25.764 1.00 0.00 ATOM 504 CZ2 TRP 67 18.558 19.003 25.348 1.00 0.00 ATOM 505 CZ3 TRP 67 16.248 18.714 25.970 1.00 0.00 ATOM 506 CH2 TRP 67 17.284 19.493 25.463 1.00 0.00 ATOM 507 O TRP 67 18.338 15.825 30.011 1.00 0.00 ATOM 508 C TRP 67 17.518 15.123 29.421 1.00 0.00 ATOM 509 N LEU 68 16.211 15.240 29.604 1.00 0.00 ATOM 510 CA LEU 68 15.666 16.276 30.474 1.00 0.00 ATOM 511 CB LEU 68 14.127 16.377 30.211 1.00 0.00 ATOM 512 CG LEU 68 13.617 17.057 28.939 1.00 0.00 ATOM 513 CD1 LEU 68 12.123 16.763 28.794 1.00 0.00 ATOM 514 CD2 LEU 68 13.861 18.564 29.005 1.00 0.00 ATOM 515 O LEU 68 16.129 16.933 32.745 1.00 0.00 ATOM 516 C LEU 68 16.019 15.999 31.939 1.00 0.00 ATOM 517 N ASN 69 16.010 14.730 32.341 1.00 0.00 ATOM 518 CA ASN 69 16.386 14.407 33.725 1.00 0.00 ATOM 519 CB ASN 69 16.310 12.898 33.954 1.00 0.00 ATOM 520 CG ASN 69 14.883 12.388 34.020 1.00 0.00 ATOM 521 ND2 ASN 69 14.709 11.089 33.807 1.00 0.00 ATOM 522 OD1 ASN 69 13.952 13.156 34.259 1.00 0.00 ATOM 523 O ASN 69 18.072 15.496 35.042 1.00 0.00 ATOM 524 C ASN 69 17.811 14.903 33.998 1.00 0.00 ATOM 525 N LEU 70 18.732 14.623 33.084 1.00 0.00 ATOM 526 CA LEU 70 20.096 15.131 33.229 1.00 0.00 ATOM 527 CB LEU 70 20.960 14.604 32.048 1.00 0.00 ATOM 528 CG LEU 70 21.526 13.184 32.189 1.00 0.00 ATOM 529 CD1 LEU 70 22.176 12.760 30.884 1.00 0.00 ATOM 530 CD2 LEU 70 22.536 13.155 33.334 1.00 0.00 ATOM 531 O LEU 70 20.798 17.240 34.121 1.00 0.00 ATOM 532 C LEU 70 20.100 16.677 33.280 1.00 0.00 ATOM 533 N GLN 71 19.327 17.310 32.384 1.00 0.00 ATOM 534 CA GLN 71 19.252 18.770 32.401 1.00 0.00 ATOM 535 CB GLN 71 18.451 19.335 31.219 1.00 0.00 ATOM 536 CG GLN 71 18.435 20.851 31.110 1.00 0.00 ATOM 537 CD GLN 71 17.599 21.404 29.956 1.00 0.00 ATOM 538 OE1 GLN 71 17.140 22.580 29.935 1.00 0.00 ATOM 539 NE2 GLN 71 17.408 20.609 28.922 1.00 0.00 ATOM 540 O GLN 71 19.197 20.265 34.269 1.00 0.00 ATOM 541 C GLN 71 18.725 19.262 33.746 1.00 0.00 ATOM 542 N ASN 72 17.684 18.583 34.268 1.00 0.00 ATOM 543 CA ASN 72 17.117 19.026 35.546 1.00 0.00 ATOM 544 CB ASN 72 15.835 18.265 35.837 1.00 0.00 ATOM 545 CG ASN 72 14.666 18.640 34.962 1.00 0.00 ATOM 546 ND2 ASN 72 13.719 17.763 34.886 1.00 0.00 ATOM 547 OD1 ASN 72 14.689 19.697 34.287 1.00 0.00 ATOM 548 O ASN 72 18.227 19.783 37.555 1.00 0.00 ATOM 549 C ASN 72 18.069 18.928 36.697 1.00 0.00 ATOM 550 N ALA 73 18.834 17.816 36.740 1.00 0.00 ATOM 551 CA ALA 73 19.857 17.618 37.720 1.00 0.00 ATOM 552 CB ALA 73 20.416 16.219 37.676 1.00 0.00 ATOM 553 O ALA 73 21.341 19.262 38.650 1.00 0.00 ATOM 554 C ALA 73 20.920 18.713 37.647 1.00 0.00 ATOM 555 N TRP 74 21.334 19.001 36.411 1.00 0.00 ATOM 556 CA TRP 74 22.361 20.052 36.219 1.00 0.00 ATOM 557 CB TRP 74 22.864 20.022 34.756 1.00 0.00 ATOM 558 CG TRP 74 23.920 21.018 34.613 1.00 0.00 ATOM 559 CD1 TRP 74 25.229 20.867 34.893 1.00 0.00 ATOM 560 CD2 TRP 74 23.783 22.396 34.184 1.00 0.00 ATOM 561 CE2 TRP 74 25.040 23.003 34.257 1.00 0.00 ATOM 562 CE3 TRP 74 22.705 23.170 33.796 1.00 0.00 ATOM 563 NE1 TRP 74 25.942 22.026 34.698 1.00 0.00 ATOM 564 CZ2 TRP 74 25.279 24.309 33.941 1.00 0.00 ATOM 565 CZ3 TRP 74 22.964 24.499 33.462 1.00 0.00 ATOM 566 CH2 TRP 74 24.228 25.031 33.550 1.00 0.00 ATOM 567 O TRP 74 22.537 22.166 37.332 1.00 0.00 ATOM 568 C TRP 74 21.841 21.419 36.646 1.00 0.00 ATOM 569 N SER 75 20.607 21.729 36.248 1.00 0.00 ATOM 570 CA SER 75 20.019 23.016 36.609 1.00 0.00 ATOM 571 CB SER 75 18.635 23.165 35.959 1.00 0.00 ATOM 572 OG SER 75 18.746 23.283 34.551 1.00 0.00 ATOM 573 O SER 75 19.873 24.259 38.652 1.00 0.00 ATOM 574 C SER 75 19.873 23.152 38.115 1.00 0.00 ATOM 575 N LEU 76 19.783 22.011 38.790 1.00 0.00 ATOM 576 CA LEU 76 19.626 21.971 40.236 1.00 0.00 ATOM 577 CB LEU 76 18.883 20.680 40.629 1.00 0.00 ATOM 578 CG LEU 76 17.437 20.572 40.150 1.00 0.00 ATOM 579 CD1 LEU 76 16.896 19.185 40.445 1.00 0.00 ATOM 580 CD2 LEU 76 16.603 21.641 40.837 1.00 0.00 ATOM 581 O LEU 76 20.914 22.450 42.188 1.00 0.00 ATOM 582 C LEU 76 20.927 22.067 41.019 1.00 0.00 ATOM 583 N ALA 77 22.053 21.761 40.365 1.00 0.00 ATOM 584 CA ALA 77 23.350 21.795 41.030 1.00 0.00 ATOM 585 CB ALA 77 24.396 21.150 40.119 1.00 0.00 ATOM 586 O ALA 77 24.198 23.505 42.477 1.00 0.00 ATOM 587 C ALA 77 23.771 23.228 41.351 1.00 0.00 ATOM 588 N GLU 78 23.625 24.117 40.394 1.00 0.00 ATOM 589 CA GLU 78 23.981 25.522 40.614 1.00 0.00 ATOM 590 CB GLU 78 23.844 26.333 39.333 1.00 0.00 ATOM 591 CG GLU 78 24.902 25.944 38.308 1.00 0.00 ATOM 592 CD GLU 78 26.313 26.219 38.797 1.00 0.00 ATOM 593 OE1 GLU 78 26.568 27.235 39.481 1.00 0.00 ATOM 594 OE2 GLU 78 27.198 25.389 38.524 1.00 0.00 ATOM 595 O GLU 78 23.550 26.858 42.518 1.00 0.00 ATOM 596 C GLU 78 23.049 26.162 41.635 1.00 0.00 ATOM 597 N ALA 79 21.655 25.911 40.864 1.00 0.00 ATOM 598 CA ALA 79 20.669 26.944 41.169 1.00 0.00 ATOM 599 CB ALA 79 19.602 26.965 40.069 1.00 0.00 ATOM 600 O ALA 79 19.768 27.716 43.255 1.00 0.00 ATOM 601 C ALA 79 20.114 26.750 42.578 1.00 0.00 ATOM 602 N GLU 80 20.014 25.513 43.028 1.00 0.00 ATOM 603 CA GLU 80 19.511 25.188 44.364 1.00 0.00 ATOM 604 CB GLU 80 17.942 24.925 44.291 1.00 0.00 ATOM 605 CG GLU 80 17.143 26.109 43.669 1.00 0.00 ATOM 606 CD GLU 80 17.112 27.308 44.583 1.00 0.00 ATOM 607 OE1 GLU 80 17.713 27.350 45.692 1.00 0.00 ATOM 608 OE2 GLU 80 16.420 28.297 44.117 1.00 0.00 ATOM 609 O GLU 80 21.116 23.412 44.404 1.00 0.00 ATOM 610 C GLU 80 20.496 24.246 45.065 1.00 0.00 ATOM 611 N LYS 81 20.679 24.353 46.377 1.00 0.00 ATOM 612 CA LYS 81 21.635 23.420 47.016 1.00 0.00 ATOM 613 CB LYS 81 21.724 23.694 48.520 1.00 0.00 ATOM 614 CG LYS 81 22.106 25.116 48.879 1.00 0.00 ATOM 615 CD LYS 81 22.160 25.297 50.388 1.00 0.00 ATOM 616 CE LYS 81 22.491 26.730 50.767 1.00 0.00 ATOM 617 NZ LYS 81 22.508 26.915 52.245 1.00 0.00 ATOM 618 O LYS 81 21.907 21.056 46.525 1.00 0.00 ATOM 619 C LYS 81 21.140 21.979 46.856 1.00 0.00 ATOM 620 N THR 82 19.859 21.756 47.115 1.00 0.00 ATOM 621 CA THR 82 19.304 20.420 46.987 1.00 0.00 ATOM 622 CB THR 82 18.495 20.012 48.233 1.00 0.00 ATOM 623 CG2 THR 82 17.936 18.596 48.092 1.00 0.00 ATOM 624 OG1 THR 82 19.359 19.989 49.364 1.00 0.00 ATOM 625 O THR 82 17.475 21.216 45.645 1.00 0.00 ATOM 626 C THR 82 18.425 20.405 45.747 1.00 0.00 ATOM 627 N VAL 83 18.743 19.526 44.790 1.00 0.00 ATOM 628 CA VAL 83 17.960 19.397 43.573 1.00 0.00 ATOM 629 CB VAL 83 18.410 18.151 42.798 1.00 0.00 ATOM 630 CG1 VAL 83 17.460 17.882 41.619 1.00 0.00 ATOM 631 CG2 VAL 83 19.834 18.368 42.312 1.00 0.00 ATOM 632 O VAL 83 16.195 18.204 44.673 1.00 0.00 ATOM 633 C VAL 83 16.508 19.145 43.941 1.00 0.00 ATOM 634 N ASP 84 15.632 20.018 43.457 1.00 0.00 ATOM 635 CA ASP 84 14.199 19.906 43.704 1.00 0.00 ATOM 636 CB ASP 84 13.724 21.098 44.550 1.00 0.00 ATOM 637 CG ASP 84 12.208 21.127 44.745 1.00 0.00 ATOM 638 OD1 ASP 84 11.496 20.157 44.350 1.00 0.00 ATOM 639 OD2 ASP 84 11.652 22.111 45.277 1.00 0.00 ATOM 640 O ASP 84 13.435 20.901 41.662 1.00 0.00 ATOM 641 C ASP 84 13.554 19.868 42.320 1.00 0.00 ATOM 642 N VAL 85 13.168 18.572 41.874 1.00 0.00 ATOM 643 CA VAL 85 12.574 18.374 40.554 1.00 0.00 ATOM 644 CB VAL 85 12.339 16.851 40.317 1.00 0.00 ATOM 645 CG1 VAL 85 13.655 16.100 40.434 1.00 0.00 ATOM 646 CG2 VAL 85 11.316 16.306 41.311 1.00 0.00 ATOM 647 O VAL 85 10.878 19.307 39.151 1.00 0.00 ATOM 648 C VAL 85 11.273 19.122 40.298 1.00 0.00 ATOM 649 N SER 86 10.604 19.513 41.378 1.00 0.00 ATOM 650 CA SER 86 9.333 20.244 41.257 1.00 0.00 ATOM 651 CB SER 86 8.702 20.505 42.633 1.00 0.00 ATOM 652 OG SER 86 9.453 21.421 43.401 1.00 0.00 ATOM 653 O SER 86 8.642 21.847 39.607 1.00 0.00 ATOM 654 C SER 86 9.497 21.534 40.444 1.00 0.00 ATOM 655 N ARG 87 10.626 22.230 40.621 1.00 0.00 ATOM 656 CA ARG 87 10.890 23.487 39.877 1.00 0.00 ATOM 657 CB ARG 87 11.864 24.358 40.774 1.00 0.00 ATOM 658 CG ARG 87 11.316 24.835 42.113 1.00 0.00 ATOM 659 CD ARG 87 12.185 25.962 42.653 1.00 0.00 ATOM 660 NE ARG 87 11.729 26.463 43.946 1.00 0.00 ATOM 661 CZ ARG 87 12.345 27.424 44.629 1.00 0.00 ATOM 662 NH1 ARG 87 13.440 27.988 44.138 1.00 0.00 ATOM 663 NH2 ARG 87 11.874 27.812 45.806 1.00 0.00 ATOM 664 O ARG 87 11.087 24.144 37.587 1.00 0.00 ATOM 665 C ARG 87 11.195 23.237 38.408 1.00 0.00 ATOM 666 N LEU 88 11.620 22.021 38.088 1.00 0.00 ATOM 667 CA LEU 88 11.953 21.664 36.701 1.00 0.00 ATOM 668 CB LEU 88 13.037 20.585 36.694 1.00 0.00 ATOM 669 CG LEU 88 14.340 21.039 37.362 1.00 0.00 ATOM 670 CD1 LEU 88 15.301 19.873 37.457 1.00 0.00 ATOM 671 CD2 LEU 88 14.970 22.195 36.611 1.00 0.00 ATOM 672 O LEU 88 10.743 21.113 34.634 1.00 0.00 ATOM 673 C LEU 88 10.741 21.243 35.860 1.00 0.00 ATOM 674 N ARG 89 10.043 19.703 36.507 1.00 0.00 ATOM 675 CA ARG 89 8.739 19.211 36.098 1.00 0.00 ATOM 676 CB ARG 89 7.899 18.816 37.303 1.00 0.00 ATOM 677 CG ARG 89 8.222 17.523 37.917 1.00 0.00 ATOM 678 CD ARG 89 7.306 17.206 39.070 1.00 0.00 ATOM 679 NE ARG 89 7.855 16.141 39.869 1.00 0.00 ATOM 680 CZ ARG 89 7.627 14.864 39.652 1.00 0.00 ATOM 681 NH1 ARG 89 6.977 14.463 38.557 1.00 0.00 ATOM 682 NH2 ARG 89 8.215 13.964 40.421 1.00 0.00 ATOM 683 O ARG 89 7.419 20.073 34.317 1.00 0.00 ATOM 684 C ARG 89 7.960 20.318 35.396 1.00 0.00 ATOM 685 N ARG 90 7.984 21.523 35.952 1.00 0.00 ATOM 686 CA ARG 90 7.289 22.631 35.293 1.00 0.00 ATOM 687 CB ARG 90 7.441 23.883 36.176 1.00 0.00 ATOM 688 CG ARG 90 6.886 25.081 35.485 1.00 0.00 ATOM 689 CD ARG 90 7.334 26.391 35.955 1.00 0.00 ATOM 690 NE ARG 90 8.779 26.545 35.902 1.00 0.00 ATOM 691 CZ ARG 90 9.442 27.421 36.616 1.00 0.00 ATOM 692 NH1 ARG 90 8.850 28.287 37.432 1.00 0.00 ATOM 693 NH2 ARG 90 10.755 27.438 36.645 1.00 0.00 ATOM 694 O ARG 90 7.128 23.201 32.969 1.00 0.00 ATOM 695 C ARG 90 7.871 22.961 33.919 1.00 0.00 ATOM 696 N LEU 91 9.186 22.971 33.815 1.00 0.00 ATOM 697 CA LEU 91 9.821 23.273 32.534 1.00 0.00 ATOM 698 CB LEU 91 11.319 23.343 32.655 1.00 0.00 ATOM 699 CG LEU 91 11.812 24.739 33.060 1.00 0.00 ATOM 700 CD1 LEU 91 13.243 24.659 33.618 1.00 0.00 ATOM 701 CD2 LEU 91 11.710 25.723 31.872 1.00 0.00 ATOM 702 O LEU 91 9.019 22.528 30.413 1.00 0.00 ATOM 703 C LEU 91 9.511 22.208 31.501 1.00 0.00 ATOM 704 N VAL 92 9.714 20.865 31.842 1.00 0.00 ATOM 705 CA VAL 92 9.264 19.835 30.924 1.00 0.00 ATOM 706 CB VAL 92 9.662 18.426 31.511 1.00 0.00 ATOM 707 CG1 VAL 92 8.985 17.325 30.705 1.00 0.00 ATOM 708 CG2 VAL 92 11.169 18.236 31.474 1.00 0.00 ATOM 709 O VAL 92 7.405 19.855 29.520 1.00 0.00 ATOM 710 C VAL 92 7.749 19.993 30.684 1.00 0.00 ATOM 711 N THR 93 6.984 20.610 31.585 1.00 0.00 ATOM 712 CA THR 93 5.557 20.777 31.389 1.00 0.00 ATOM 713 CB THR 93 4.888 21.476 32.557 1.00 0.00 ATOM 714 CG2 THR 93 3.378 21.738 32.375 1.00 0.00 ATOM 715 OG1 THR 93 4.964 20.584 33.704 1.00 0.00 ATOM 716 O THR 93 4.393 21.235 29.297 1.00 0.00 ATOM 717 C THR 93 5.246 21.589 30.137 1.00 0.00 ATOM 718 N GLN 94 6.006 22.677 29.949 1.00 0.00 ATOM 719 CA GLN 94 5.817 23.554 28.783 1.00 0.00 ATOM 720 CB GLN 94 6.766 24.734 28.813 1.00 0.00 ATOM 721 CG GLN 94 6.499 25.709 27.665 1.00 0.00 ATOM 722 CD GLN 94 5.104 26.306 27.733 1.00 0.00 ATOM 723 OE1 GLN 94 4.816 27.129 28.599 1.00 0.00 ATOM 724 NE2 GLN 94 4.226 25.885 26.824 1.00 0.00 ATOM 725 O GLN 94 5.397 22.934 26.541 1.00 0.00 ATOM 726 C GLN 94 6.228 22.889 27.458 1.00 0.00 ATOM 727 N SER 95 7.352 22.153 27.249 1.00 0.00 ATOM 728 CA SER 95 7.543 21.411 26.051 1.00 0.00 ATOM 729 CB SER 95 8.227 22.261 24.958 1.00 0.00 ATOM 730 OG SER 95 9.530 22.633 25.391 1.00 0.00 ATOM 731 O SER 95 8.995 19.944 27.286 1.00 0.00 ATOM 732 C SER 95 8.350 20.159 26.251 1.00 0.00 ATOM 733 N THR 96 8.273 19.286 25.266 1.00 0.00 ATOM 734 CA THR 96 9.002 18.044 25.351 1.00 0.00 ATOM 735 CB THR 96 8.007 16.876 25.433 1.00 0.00 ATOM 736 CG2 THR 96 8.783 15.518 25.374 1.00 0.00 ATOM 737 OG1 THR 96 7.231 17.020 26.642 1.00 0.00 ATOM 738 O THR 96 9.471 18.046 22.969 1.00 0.00 ATOM 739 C THR 96 9.895 17.879 24.110 1.00 0.00 ATOM 740 N PRO 97 11.155 17.525 24.327 1.00 0.00 ATOM 741 CA PRO 97 12.040 17.373 23.173 1.00 0.00 ATOM 742 CB PRO 97 13.319 16.823 23.790 1.00 0.00 ATOM 743 CG PRO 97 13.334 17.484 25.132 1.00 0.00 ATOM 744 CD PRO 97 11.900 17.330 25.585 1.00 0.00 ATOM 745 O PRO 97 11.043 15.307 22.468 1.00 0.00 ATOM 746 C PRO 97 11.594 16.351 22.132 1.00 0.00 TER END