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 5 Wed Jul 5 12:09:09 2006 MODEL 5 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 12.067 26.408 21.601 1.00 0.00 ATOM 2 CA MET 1 11.639 25.835 22.909 1.00 0.00 ATOM 3 CB MET 1 12.311 24.482 23.170 1.00 0.00 ATOM 4 CG MET 1 12.063 23.902 24.571 1.00 0.00 ATOM 5 SD MET 1 12.632 22.188 24.797 1.00 0.00 ATOM 6 CE MET 1 11.630 21.323 23.592 1.00 0.00 ATOM 7 O MET 1 13.321 27.081 24.085 1.00 0.00 ATOM 8 C MET 1 12.184 26.610 24.106 1.00 0.00 ATOM 9 N LYS 2 11.394 26.736 25.157 1.00 0.00 ATOM 10 CA LYS 2 11.817 27.456 26.354 1.00 0.00 ATOM 11 CB LYS 2 10.626 27.684 27.290 1.00 0.00 ATOM 12 CG LYS 2 9.633 28.685 26.711 1.00 0.00 ATOM 13 CD LYS 2 8.391 28.861 27.564 1.00 0.00 ATOM 14 CE LYS 2 7.434 29.854 26.923 1.00 0.00 ATOM 15 NZ LYS 2 6.168 29.957 27.703 1.00 0.00 ATOM 16 O LYS 2 13.859 27.310 27.572 1.00 0.00 ATOM 17 C LYS 2 12.920 26.705 27.085 1.00 0.00 ATOM 18 N MET 3 12.808 25.382 27.166 1.00 0.00 ATOM 19 CA MET 3 13.830 24.590 27.834 1.00 0.00 ATOM 20 CB MET 3 13.359 23.140 27.992 1.00 0.00 ATOM 21 CG MET 3 12.173 23.017 28.934 1.00 0.00 ATOM 22 SD MET 3 11.735 21.320 29.302 1.00 0.00 ATOM 23 CE MET 3 10.778 20.920 27.901 1.00 0.00 ATOM 24 O MET 3 16.225 24.678 27.694 1.00 0.00 ATOM 25 C MET 3 15.158 24.651 27.086 1.00 0.00 ATOM 26 N ALA 4 15.092 24.681 25.756 1.00 0.00 ATOM 27 CA ALA 4 16.291 24.732 24.936 1.00 0.00 ATOM 28 CB ALA 4 15.922 24.126 23.580 1.00 0.00 ATOM 29 O ALA 4 18.053 26.256 24.483 1.00 0.00 ATOM 30 C ALA 4 16.883 26.127 24.903 1.00 0.00 ATOM 31 N ASN 5 16.151 27.177 25.316 1.00 0.00 ATOM 32 CA ASN 5 16.691 28.529 25.301 1.00 0.00 ATOM 33 CB ASN 5 15.659 29.581 25.693 1.00 0.00 ATOM 34 CG ASN 5 14.660 29.914 24.585 1.00 0.00 ATOM 35 ND2 ASN 5 13.546 30.448 24.956 1.00 0.00 ATOM 36 OD1 ASN 5 14.899 29.759 23.425 1.00 0.00 ATOM 37 O ASN 5 18.947 28.989 25.989 1.00 0.00 ATOM 38 C ASN 5 17.843 28.586 26.310 1.00 0.00 ATOM 39 N HIS 6 17.539 28.127 27.593 1.00 0.00 ATOM 40 CA HIS 6 18.573 28.135 28.589 1.00 0.00 ATOM 41 CB HIS 6 18.075 27.659 29.954 1.00 0.00 ATOM 42 CG HIS 6 16.878 28.446 30.381 1.00 0.00 ATOM 43 CD2 HIS 6 15.563 28.283 30.115 1.00 0.00 ATOM 44 ND1 HIS 6 16.988 29.540 31.176 1.00 0.00 ATOM 45 CE1 HIS 6 15.777 30.032 31.384 1.00 0.00 ATOM 46 NE2 HIS 6 14.885 29.290 30.752 1.00 0.00 ATOM 47 O HIS 6 19.447 26.138 27.549 1.00 0.00 ATOM 48 C HIS 6 19.698 27.221 28.041 1.00 0.00 ATOM 49 N PRO 7 20.939 27.627 28.179 1.00 0.00 ATOM 50 CA PRO 7 22.026 26.809 27.638 1.00 0.00 ATOM 51 CB PRO 7 23.193 27.769 27.607 1.00 0.00 ATOM 52 CG PRO 7 22.910 28.670 28.784 1.00 0.00 ATOM 53 CD PRO 7 21.432 28.885 28.731 1.00 0.00 ATOM 54 O PRO 7 23.214 24.796 27.860 1.00 0.00 ATOM 55 C PRO 7 22.362 25.522 28.317 1.00 0.00 ATOM 56 N ARG 8 21.684 25.216 29.415 1.00 0.00 ATOM 57 CA ARG 8 21.964 23.939 30.090 1.00 0.00 ATOM 58 CB ARG 8 20.521 23.864 31.062 1.00 0.00 ATOM 59 CG ARG 8 19.769 25.112 31.420 1.00 0.00 ATOM 60 CD ARG 8 18.450 24.778 32.095 1.00 0.00 ATOM 61 NE ARG 8 17.881 25.911 32.779 1.00 0.00 ATOM 62 CZ ARG 8 16.946 25.825 33.709 1.00 0.00 ATOM 63 NH1 ARG 8 16.444 24.640 34.071 1.00 0.00 ATOM 64 NH2 ARG 8 16.498 26.926 34.269 1.00 0.00 ATOM 65 O ARG 8 22.565 21.762 29.329 1.00 0.00 ATOM 66 C ARG 8 21.792 22.706 29.186 1.00 0.00 ATOM 67 N PRO 9 20.795 22.654 28.305 1.00 0.00 ATOM 68 CA PRO 9 20.655 21.469 27.449 1.00 0.00 ATOM 69 CB PRO 9 19.497 21.840 26.524 1.00 0.00 ATOM 70 CG PRO 9 18.676 22.784 27.372 1.00 0.00 ATOM 71 CD PRO 9 19.736 23.633 28.058 1.00 0.00 ATOM 72 O PRO 9 22.195 19.984 26.335 1.00 0.00 ATOM 73 C PRO 9 21.892 21.150 26.606 1.00 0.00 ATOM 74 N GLY 10 22.640 22.255 26.199 1.00 0.00 ATOM 75 CA GLY 10 23.826 22.109 25.375 1.00 0.00 ATOM 76 O GLY 10 25.623 20.539 25.487 1.00 0.00 ATOM 77 C GLY 10 24.953 21.381 26.088 1.00 0.00 ATOM 78 N ASP 11 25.150 21.694 27.370 1.00 0.00 ATOM 79 CA ASP 11 26.142 20.980 28.174 1.00 0.00 ATOM 80 CB ASP 11 26.163 21.521 29.605 1.00 0.00 ATOM 81 CG ASP 11 26.799 22.895 29.698 1.00 0.00 ATOM 82 OD1 ASP 11 27.430 23.325 28.712 1.00 0.00 ATOM 83 OD2 ASP 11 26.663 23.541 30.758 1.00 0.00 ATOM 84 O ASP 11 26.697 18.628 28.160 1.00 0.00 ATOM 85 C ASP 11 25.810 19.498 28.274 1.00 0.00 ATOM 86 N ILE 12 24.544 19.190 28.477 1.00 0.00 ATOM 87 CA ILE 12 24.107 17.809 28.516 1.00 0.00 ATOM 88 CB ILE 12 22.618 17.715 28.898 1.00 0.00 ATOM 89 CG1 ILE 12 22.380 18.331 30.277 1.00 0.00 ATOM 90 CG2 ILE 12 22.168 16.262 28.933 1.00 0.00 ATOM 91 CD1 ILE 12 23.149 17.653 31.389 1.00 0.00 ATOM 92 O ILE 12 24.772 15.953 27.184 1.00 0.00 ATOM 93 C ILE 12 24.333 17.111 27.196 1.00 0.00 ATOM 94 N ILE 13 24.019 17.751 26.081 1.00 0.00 ATOM 95 CA ILE 13 24.212 17.134 24.766 1.00 0.00 ATOM 96 CB ILE 13 23.622 17.992 23.638 1.00 0.00 ATOM 97 CG1 ILE 13 22.105 18.200 23.831 1.00 0.00 ATOM 98 CG2 ILE 13 23.940 17.422 22.281 1.00 0.00 ATOM 99 CD1 ILE 13 21.462 19.134 22.845 1.00 0.00 ATOM 100 O ILE 13 26.054 15.761 24.061 1.00 0.00 ATOM 101 C ILE 13 25.695 16.845 24.523 1.00 0.00 ATOM 102 N GLN 14 26.526 17.811 24.844 1.00 0.00 ATOM 103 CA GLN 14 27.966 17.631 24.666 1.00 0.00 ATOM 104 CB GLN 14 28.652 18.811 25.653 1.00 0.00 ATOM 105 CG GLN 14 29.920 19.529 25.230 1.00 0.00 ATOM 106 CD GLN 14 30.595 20.251 26.374 1.00 0.00 ATOM 107 OE1 GLN 14 29.948 20.953 27.154 1.00 0.00 ATOM 108 NE2 GLN 14 31.910 20.090 26.479 1.00 0.00 ATOM 109 O GLN 14 29.225 15.602 25.050 1.00 0.00 ATOM 110 C GLN 14 28.447 16.428 25.499 1.00 0.00 ATOM 111 N GLU 15 28.011 16.343 26.740 1.00 0.00 ATOM 112 CA GLU 15 28.414 15.256 27.636 1.00 0.00 ATOM 113 CB GLU 15 27.777 15.436 29.017 1.00 0.00 ATOM 114 CG GLU 15 28.181 14.377 30.029 1.00 0.00 ATOM 115 CD GLU 15 27.559 14.608 31.393 1.00 0.00 ATOM 116 OE1 GLU 15 26.822 15.605 31.550 1.00 0.00 ATOM 117 OE2 GLU 15 27.809 13.793 32.306 1.00 0.00 ATOM 118 O GLU 15 28.788 12.979 26.993 1.00 0.00 ATOM 119 C GLU 15 27.981 13.903 27.078 1.00 0.00 ATOM 120 N SER 16 26.717 13.792 26.680 1.00 0.00 ATOM 121 CA SER 16 26.208 12.540 26.164 1.00 0.00 ATOM 122 CB SER 16 24.699 12.631 25.927 1.00 0.00 ATOM 123 OG SER 16 24.000 12.785 27.148 1.00 0.00 ATOM 124 O SER 16 27.225 11.007 24.625 1.00 0.00 ATOM 125 C SER 16 26.871 12.164 24.843 1.00 0.00 ATOM 126 N LEU 17 27.055 13.129 23.957 1.00 0.00 ATOM 127 CA LEU 17 27.672 12.870 22.661 1.00 0.00 ATOM 128 CB LEU 17 27.701 14.132 21.796 1.00 0.00 ATOM 129 CG LEU 17 26.356 14.611 21.247 1.00 0.00 ATOM 130 CD1 LEU 17 26.501 15.967 20.575 1.00 0.00 ATOM 131 CD2 LEU 17 25.810 13.628 20.225 1.00 0.00 ATOM 132 O LEU 17 29.516 11.382 22.279 1.00 0.00 ATOM 133 C LEU 17 29.099 12.389 22.858 1.00 0.00 ATOM 134 N ASP 18 29.882 13.112 23.679 1.00 0.00 ATOM 135 CA ASP 18 31.287 12.748 23.890 1.00 0.00 ATOM 136 CB ASP 18 32.055 13.625 24.769 1.00 0.00 ATOM 137 CG ASP 18 32.611 14.801 24.006 1.00 0.00 ATOM 138 OD1 ASP 18 32.515 14.895 22.761 1.00 0.00 ATOM 139 OD2 ASP 18 33.226 15.744 24.617 1.00 0.00 ATOM 140 O ASP 18 32.194 10.538 24.202 1.00 0.00 ATOM 141 C ASP 18 31.345 11.396 24.565 1.00 0.00 ATOM 142 N GLU 19 30.472 11.087 25.553 1.00 0.00 ATOM 143 CA GLU 19 30.491 9.762 26.193 1.00 0.00 ATOM 144 CB GLU 19 29.355 9.724 27.302 1.00 0.00 ATOM 145 CG GLU 19 29.601 10.487 28.568 1.00 0.00 ATOM 146 CD GLU 19 30.994 10.268 29.129 1.00 0.00 ATOM 147 OE1 GLU 19 31.355 9.131 29.514 1.00 0.00 ATOM 148 OE2 GLU 19 31.732 11.265 29.169 1.00 0.00 ATOM 149 O GLU 19 30.783 7.546 25.318 1.00 0.00 ATOM 150 C GLU 19 30.247 8.646 25.182 1.00 0.00 ATOM 151 N LEU 20 29.446 8.966 24.158 1.00 0.00 ATOM 152 CA LEU 20 29.126 7.992 23.118 1.00 0.00 ATOM 153 CB LEU 20 27.778 8.343 22.485 1.00 0.00 ATOM 154 CG LEU 20 26.560 8.286 23.414 1.00 0.00 ATOM 155 CD1 LEU 20 25.310 8.759 22.688 1.00 0.00 ATOM 156 CD2 LEU 20 26.319 6.865 23.897 1.00 0.00 ATOM 157 O LEU 20 30.050 7.083 21.091 1.00 0.00 ATOM 158 C LEU 20 30.164 7.889 22.034 1.00 0.00 ATOM 159 N ASN 21 31.185 8.737 22.060 1.00 0.00 ATOM 160 CA ASN 21 32.255 8.773 21.082 1.00 0.00 ATOM 161 CB ASN 21 32.922 7.421 20.967 1.00 0.00 ATOM 162 CG ASN 21 33.564 7.032 22.286 1.00 0.00 ATOM 163 ND2 ASN 21 33.318 5.803 22.728 1.00 0.00 ATOM 164 OD1 ASN 21 34.267 7.837 22.906 1.00 0.00 ATOM 165 O ASN 21 32.148 8.677 18.664 1.00 0.00 ATOM 166 C ASN 21 31.759 9.209 19.695 1.00 0.00 ATOM 167 N VAL 22 30.913 10.206 19.691 1.00 0.00 ATOM 168 CA VAL 22 30.410 10.769 18.425 1.00 0.00 ATOM 169 CB VAL 22 28.872 10.633 18.327 1.00 0.00 ATOM 170 CG1 VAL 22 28.484 9.163 18.315 1.00 0.00 ATOM 171 CG2 VAL 22 28.202 11.348 19.488 1.00 0.00 ATOM 172 O VAL 22 30.774 13.021 19.254 1.00 0.00 ATOM 173 C VAL 22 30.886 12.210 18.303 1.00 0.00 ATOM 174 N SER 23 31.482 12.522 17.164 1.00 0.00 ATOM 175 CA SER 23 31.882 13.892 16.855 1.00 0.00 ATOM 176 CB SER 23 32.844 13.974 15.669 1.00 0.00 ATOM 177 OG SER 23 32.199 13.611 14.462 1.00 0.00 ATOM 178 O SER 23 29.595 14.254 16.299 1.00 0.00 ATOM 179 C SER 23 30.679 14.762 16.555 1.00 0.00 ATOM 180 N LEU 24 30.877 16.098 16.577 1.00 0.00 ATOM 181 CA LEU 24 29.796 16.996 16.210 1.00 0.00 ATOM 182 CB LEU 24 30.188 18.425 16.417 1.00 0.00 ATOM 183 CG LEU 24 30.353 18.776 17.893 1.00 0.00 ATOM 184 CD1 LEU 24 30.880 20.200 18.012 1.00 0.00 ATOM 185 CD2 LEU 24 29.022 18.615 18.621 1.00 0.00 ATOM 186 O LEU 24 28.150 16.778 14.442 1.00 0.00 ATOM 187 C LEU 24 29.351 16.784 14.747 1.00 0.00 ATOM 188 N ARG 25 30.334 16.564 13.895 1.00 0.00 ATOM 189 CA ARG 25 30.077 16.310 12.466 1.00 0.00 ATOM 190 CB ARG 25 31.669 15.802 11.992 1.00 0.00 ATOM 191 CG ARG 25 32.810 16.162 12.927 1.00 0.00 ATOM 192 CD ARG 25 34.080 16.492 12.160 1.00 0.00 ATOM 193 NE ARG 25 34.516 15.405 11.285 1.00 0.00 ATOM 194 CZ ARG 25 34.947 14.222 11.712 1.00 0.00 ATOM 195 NH1 ARG 25 35.004 13.959 13.014 1.00 0.00 ATOM 196 NH2 ARG 25 35.326 13.298 10.838 1.00 0.00 ATOM 197 O ARG 25 28.297 15.026 11.555 1.00 0.00 ATOM 198 C ARG 25 29.265 15.029 12.290 1.00 0.00 ATOM 199 N GLU 26 29.652 13.963 12.975 1.00 0.00 ATOM 200 CA GLU 26 28.961 12.686 12.906 1.00 0.00 ATOM 201 CB GLU 26 29.756 11.653 13.708 1.00 0.00 ATOM 202 CG GLU 26 28.999 10.306 13.776 1.00 0.00 ATOM 203 CD GLU 26 29.814 9.131 14.271 1.00 0.00 ATOM 204 OE1 GLU 26 31.019 9.156 14.233 1.00 0.00 ATOM 205 OE2 GLU 26 29.206 8.155 14.754 1.00 0.00 ATOM 206 O GLU 26 26.585 12.309 12.807 1.00 0.00 ATOM 207 C GLU 26 27.528 12.816 13.417 1.00 0.00 ATOM 208 N PHE 27 27.378 13.492 14.556 1.00 0.00 ATOM 209 CA PHE 27 26.062 13.680 15.155 1.00 0.00 ATOM 210 CB PHE 27 26.231 14.297 16.524 1.00 0.00 ATOM 211 CG PHE 27 25.010 14.589 17.316 1.00 0.00 ATOM 212 CD1 PHE 27 24.052 13.641 17.627 1.00 0.00 ATOM 213 CD2 PHE 27 24.845 15.883 17.867 1.00 0.00 ATOM 214 CE1 PHE 27 22.956 13.994 18.445 1.00 0.00 ATOM 215 CE2 PHE 27 23.792 16.218 18.660 1.00 0.00 ATOM 216 CZ PHE 27 22.848 15.253 18.970 1.00 0.00 ATOM 217 O PHE 27 24.006 14.161 14.005 1.00 0.00 ATOM 218 C PHE 27 25.183 14.480 14.194 1.00 0.00 ATOM 219 N ALA 28 25.760 15.517 13.594 1.00 0.00 ATOM 220 CA ALA 28 25.031 16.364 12.651 1.00 0.00 ATOM 221 CB ALA 28 25.835 17.494 12.116 1.00 0.00 ATOM 222 O ALA 28 23.389 15.670 11.043 1.00 0.00 ATOM 223 C ALA 28 24.535 15.535 11.470 1.00 0.00 ATOM 224 N ARG 29 25.413 14.681 10.950 1.00 0.00 ATOM 225 CA ARG 29 25.069 13.831 9.812 1.00 0.00 ATOM 226 CB ARG 29 26.209 12.960 9.321 1.00 0.00 ATOM 227 CG ARG 29 27.300 13.843 8.673 1.00 0.00 ATOM 228 CD ARG 29 28.544 13.110 8.161 1.00 0.00 ATOM 229 NE ARG 29 29.302 14.009 7.266 1.00 0.00 ATOM 230 CZ ARG 29 30.552 13.814 6.908 1.00 0.00 ATOM 231 NH1 ARG 29 31.189 12.775 7.354 1.00 0.00 ATOM 232 NH2 ARG 29 31.177 14.662 6.094 1.00 0.00 ATOM 233 O ARG 29 23.022 12.635 9.445 1.00 0.00 ATOM 234 C ARG 29 23.996 12.804 10.181 1.00 0.00 ATOM 235 N ALA 30 24.136 12.145 11.331 1.00 0.00 ATOM 236 CA ALA 30 23.122 11.189 11.770 1.00 0.00 ATOM 237 CB ALA 30 23.576 10.527 13.061 1.00 0.00 ATOM 238 O ALA 30 20.726 11.200 11.766 1.00 0.00 ATOM 239 C ALA 30 21.745 11.838 12.000 1.00 0.00 ATOM 240 N MET 31 21.769 13.072 12.544 1.00 0.00 ATOM 241 CA MET 31 20.520 13.788 12.852 1.00 0.00 ATOM 242 CB MET 31 21.155 14.391 14.437 1.00 0.00 ATOM 243 CG MET 31 21.794 15.694 14.055 1.00 0.00 ATOM 244 SD MET 31 22.307 16.600 15.556 1.00 0.00 ATOM 245 CE MET 31 20.809 16.989 16.153 1.00 0.00 ATOM 246 O MET 31 18.995 15.354 11.894 1.00 0.00 ATOM 247 C MET 31 19.989 14.664 11.713 1.00 0.00 ATOM 248 N GLU 32 20.698 14.725 10.587 1.00 0.00 ATOM 249 CA GLU 32 20.319 15.576 9.467 1.00 0.00 ATOM 250 CB GLU 32 19.123 14.805 8.587 1.00 0.00 ATOM 251 CG GLU 32 19.290 13.310 8.454 1.00 0.00 ATOM 252 CD GLU 32 18.002 12.564 8.252 1.00 0.00 ATOM 253 OE1 GLU 32 16.905 13.035 8.646 1.00 0.00 ATOM 254 OE2 GLU 32 18.098 11.446 7.728 1.00 0.00 ATOM 255 O GLU 32 19.498 17.832 9.326 1.00 0.00 ATOM 256 C GLU 32 20.338 17.063 9.793 1.00 0.00 ATOM 257 N ILE 33 21.334 17.493 10.510 1.00 0.00 ATOM 258 CA ILE 33 21.489 18.851 10.988 1.00 0.00 ATOM 259 CB ILE 33 21.290 18.831 12.514 1.00 0.00 ATOM 260 CG1 ILE 33 20.083 19.673 12.877 1.00 0.00 ATOM 261 CG2 ILE 33 22.559 19.235 13.273 1.00 0.00 ATOM 262 CD1 ILE 33 18.801 18.975 12.562 1.00 0.00 ATOM 263 O ILE 33 23.853 18.618 10.486 1.00 0.00 ATOM 264 C ILE 33 22.877 19.338 10.612 1.00 0.00 ATOM 265 N ALA 34 22.938 20.718 10.434 1.00 0.00 ATOM 266 CA ALA 34 24.222 21.367 10.114 1.00 0.00 ATOM 267 CB ALA 34 24.022 22.842 9.880 1.00 0.00 ATOM 268 O ALA 34 24.741 21.382 12.449 1.00 0.00 ATOM 269 C ALA 34 25.154 21.202 11.308 1.00 0.00 ATOM 270 N PRO 35 26.431 20.914 11.058 1.00 0.00 ATOM 271 CA PRO 35 27.407 20.867 12.153 1.00 0.00 ATOM 272 CB PRO 35 28.726 20.516 11.458 1.00 0.00 ATOM 273 CG PRO 35 28.315 19.740 10.251 1.00 0.00 ATOM 274 CD PRO 35 27.060 20.394 9.742 1.00 0.00 ATOM 275 O PRO 35 27.691 22.246 14.107 1.00 0.00 ATOM 276 C PRO 35 27.510 22.211 12.890 1.00 0.00 ATOM 277 N SER 36 27.381 23.328 12.131 1.00 0.00 ATOM 278 CA SER 36 27.462 24.636 12.781 1.00 0.00 ATOM 279 CB SER 36 27.315 25.770 11.809 1.00 0.00 ATOM 280 OG SER 36 26.013 25.766 11.189 1.00 0.00 ATOM 281 O SER 36 26.501 25.302 14.886 1.00 0.00 ATOM 282 C SER 36 26.328 24.744 13.807 1.00 0.00 ATOM 283 N THR 37 25.158 24.201 13.443 1.00 0.00 ATOM 284 CA THR 37 23.990 24.246 14.316 1.00 0.00 ATOM 285 CB THR 37 22.768 23.693 13.559 1.00 0.00 ATOM 286 CG2 THR 37 21.533 23.722 14.447 1.00 0.00 ATOM 287 OG1 THR 37 22.520 24.490 12.394 1.00 0.00 ATOM 288 O THR 37 23.760 23.866 16.660 1.00 0.00 ATOM 289 C THR 37 24.165 23.427 15.598 1.00 0.00 ATOM 290 N ALA 38 24.750 22.231 15.508 1.00 0.00 ATOM 291 CA ALA 38 25.037 21.423 16.682 1.00 0.00 ATOM 292 CB ALA 38 25.584 20.147 16.324 1.00 0.00 ATOM 293 O ALA 38 25.757 22.227 18.852 1.00 0.00 ATOM 294 C ALA 38 25.964 22.179 17.633 1.00 0.00 ATOM 295 N SER 39 26.974 22.825 17.064 1.00 0.00 ATOM 296 CA SER 39 27.908 23.595 17.861 1.00 0.00 ATOM 297 CB SER 39 29.025 24.157 16.982 1.00 0.00 ATOM 298 OG SER 39 29.853 23.119 16.483 1.00 0.00 ATOM 299 O SER 39 27.425 25.006 19.719 1.00 0.00 ATOM 300 C SER 39 27.177 24.758 18.535 1.00 0.00 ATOM 301 N ARG 40 26.340 25.480 17.792 1.00 0.00 ATOM 302 CA ARG 40 25.585 26.603 18.330 1.00 0.00 ATOM 303 CB ARG 40 24.373 26.811 17.129 1.00 0.00 ATOM 304 CG ARG 40 23.961 28.186 16.579 1.00 0.00 ATOM 305 CD ARG 40 24.824 28.612 15.385 1.00 0.00 ATOM 306 NE ARG 40 24.580 27.760 14.223 1.00 0.00 ATOM 307 CZ ARG 40 23.549 27.894 13.392 1.00 0.00 ATOM 308 NH1 ARG 40 22.660 28.861 13.570 1.00 0.00 ATOM 309 NH2 ARG 40 23.391 27.043 12.386 1.00 0.00 ATOM 310 O ARG 40 24.526 26.804 20.471 1.00 0.00 ATOM 311 C ARG 40 24.658 26.135 19.451 1.00 0.00 ATOM 312 N LEU 41 24.007 24.967 19.280 1.00 0.00 ATOM 313 CA LEU 41 23.109 24.458 20.309 1.00 0.00 ATOM 314 CB LEU 41 22.365 23.207 19.831 1.00 0.00 ATOM 315 CG LEU 41 21.297 23.515 18.770 1.00 0.00 ATOM 316 CD1 LEU 41 20.728 22.203 18.205 1.00 0.00 ATOM 317 CD2 LEU 41 20.150 24.346 19.419 1.00 0.00 ATOM 318 O LEU 41 23.460 24.400 22.684 1.00 0.00 ATOM 319 C LEU 41 23.905 24.147 21.570 1.00 0.00 ATOM 320 N LEU 42 25.097 23.628 21.392 1.00 0.00 ATOM 321 CA LEU 42 25.944 23.296 22.526 1.00 0.00 ATOM 322 CB LEU 42 27.229 22.604 22.071 1.00 0.00 ATOM 323 CG LEU 42 27.077 21.191 21.507 1.00 0.00 ATOM 324 CD1 LEU 42 28.398 20.691 20.944 1.00 0.00 ATOM 325 CD2 LEU 42 26.627 20.223 22.593 1.00 0.00 ATOM 326 O LEU 42 26.570 24.437 24.510 1.00 0.00 ATOM 327 C LEU 42 26.282 24.551 23.325 1.00 0.00 ATOM 328 N THR 43 26.297 25.748 22.652 1.00 0.00 ATOM 329 CA THR 43 26.665 27.013 23.306 1.00 0.00 ATOM 330 CB THR 43 27.462 27.943 22.372 1.00 0.00 ATOM 331 CG2 THR 43 28.779 27.294 21.973 1.00 0.00 ATOM 332 OG1 THR 43 26.697 28.206 21.189 1.00 0.00 ATOM 333 O THR 43 25.507 28.857 24.362 1.00 0.00 ATOM 334 C THR 43 25.422 27.760 23.775 1.00 0.00 ATOM 335 N GLY 44 24.243 27.257 23.468 1.00 0.00 ATOM 336 CA GLY 44 23.005 27.918 23.847 1.00 0.00 ATOM 337 O GLY 44 21.499 29.635 23.067 1.00 0.00 ATOM 338 C GLY 44 22.518 28.942 22.829 1.00 0.00 ATOM 339 N LYS 45 23.148 29.010 21.695 1.00 0.00 ATOM 340 CA LYS 45 22.800 30.097 20.747 1.00 0.00 ATOM 341 CB LYS 45 23.911 30.339 19.693 1.00 0.00 ATOM 342 CG LYS 45 23.685 31.281 18.687 1.00 0.00 ATOM 343 CD LYS 45 24.810 31.357 17.668 1.00 0.00 ATOM 344 CE LYS 45 24.568 32.466 16.658 1.00 0.00 ATOM 345 NZ LYS 45 25.663 32.551 15.653 1.00 0.00 ATOM 346 O LYS 45 20.866 30.858 19.571 1.00 0.00 ATOM 347 C LYS 45 21.454 29.892 20.061 1.00 0.00 ATOM 348 N ALA 46 20.946 28.672 20.018 1.00 0.00 ATOM 349 CA ALA 46 19.775 28.448 19.192 1.00 0.00 ATOM 350 CB ALA 46 20.032 27.331 18.245 1.00 0.00 ATOM 351 O ALA 46 18.553 27.515 20.979 1.00 0.00 ATOM 352 C ALA 46 18.495 28.160 19.935 1.00 0.00 ATOM 353 N ALA 47 17.425 28.604 19.352 1.00 0.00 ATOM 354 CA ALA 47 16.113 28.359 19.950 1.00 0.00 ATOM 355 CB ALA 47 15.086 29.251 19.268 1.00 0.00 ATOM 356 O ALA 47 14.586 26.621 19.298 1.00 0.00 ATOM 357 C ALA 47 15.650 26.897 19.859 1.00 0.00 ATOM 358 N LEU 48 16.627 25.963 20.217 1.00 0.00 ATOM 359 CA LEU 48 16.339 24.565 19.955 1.00 0.00 ATOM 360 CB LEU 48 17.137 23.680 20.889 1.00 0.00 ATOM 361 CG LEU 48 16.860 22.172 20.797 1.00 0.00 ATOM 362 CD1 LEU 48 17.257 21.641 19.434 1.00 0.00 ATOM 363 CD2 LEU 48 17.613 21.457 21.896 1.00 0.00 ATOM 364 O LEU 48 14.416 24.869 21.388 1.00 0.00 ATOM 365 C LEU 48 14.925 24.298 20.389 1.00 0.00 ATOM 366 N THR 49 14.289 23.481 19.566 1.00 0.00 ATOM 367 CA THR 49 12.895 23.169 19.716 1.00 0.00 ATOM 368 CB THR 49 12.044 23.798 18.597 1.00 0.00 ATOM 369 CG2 THR 49 12.263 25.302 18.544 1.00 0.00 ATOM 370 OG1 THR 49 12.414 23.231 17.334 1.00 0.00 ATOM 371 O THR 49 13.612 20.864 19.734 1.00 0.00 ATOM 372 C THR 49 12.675 21.653 19.711 1.00 0.00 ATOM 373 N PRO 50 11.410 21.296 19.898 1.00 0.00 ATOM 374 CA PRO 50 11.017 19.912 20.145 1.00 0.00 ATOM 375 CB PRO 50 9.489 19.936 20.057 1.00 0.00 ATOM 376 CG PRO 50 9.111 21.299 20.538 1.00 0.00 ATOM 377 CD PRO 50 10.125 22.242 19.956 1.00 0.00 ATOM 378 O PRO 50 12.112 17.866 19.477 1.00 0.00 ATOM 379 C PRO 50 11.580 18.924 19.124 1.00 0.00 ATOM 380 N GLU 51 11.427 19.242 17.839 1.00 0.00 ATOM 381 CA GLU 51 11.836 18.270 16.807 1.00 0.00 ATOM 382 CB GLU 51 11.505 18.797 15.410 1.00 0.00 ATOM 383 CG GLU 51 11.853 17.837 14.284 1.00 0.00 ATOM 384 CD GLU 51 11.481 18.380 12.919 1.00 0.00 ATOM 385 OE1 GLU 51 10.937 19.503 12.855 1.00 0.00 ATOM 386 OE2 GLU 51 11.730 17.683 11.914 1.00 0.00 ATOM 387 O GLU 51 13.759 16.839 16.752 1.00 0.00 ATOM 388 C GLU 51 13.336 17.993 16.837 1.00 0.00 ATOM 389 N MET 52 14.163 19.063 16.926 1.00 0.00 ATOM 390 CA MET 52 15.609 18.880 16.957 1.00 0.00 ATOM 391 CB MET 52 16.329 20.220 16.787 1.00 0.00 ATOM 392 CG MET 52 16.200 20.822 15.397 1.00 0.00 ATOM 393 SD MET 52 17.042 22.409 15.246 1.00 0.00 ATOM 394 CE MET 52 18.756 21.897 15.353 1.00 0.00 ATOM 395 O MET 52 16.949 17.351 18.239 1.00 0.00 ATOM 396 C MET 52 16.027 18.169 18.246 1.00 0.00 ATOM 397 N ALA 53 15.362 18.518 19.346 1.00 0.00 ATOM 398 CA ALA 53 15.673 17.901 20.633 1.00 0.00 ATOM 399 CB ALA 53 14.816 18.431 21.708 1.00 0.00 ATOM 400 O ALA 53 16.405 15.622 20.851 1.00 0.00 ATOM 401 C ALA 53 15.532 16.391 20.453 1.00 0.00 ATOM 402 N ILE 54 14.442 15.952 19.802 1.00 0.00 ATOM 403 CA ILE 54 14.202 14.537 19.568 1.00 0.00 ATOM 404 CB ILE 54 12.780 14.242 19.061 1.00 0.00 ATOM 405 CG1 ILE 54 11.751 14.518 20.161 1.00 0.00 ATOM 406 CG2 ILE 54 12.656 12.786 18.640 1.00 0.00 ATOM 407 CD1 ILE 54 10.319 14.507 19.674 1.00 0.00 ATOM 408 O ILE 54 15.639 12.802 18.726 1.00 0.00 ATOM 409 C ILE 54 15.188 13.919 18.566 1.00 0.00 ATOM 410 N LYS 55 15.485 14.635 17.470 1.00 0.00 ATOM 411 CA LYS 55 16.449 14.120 16.495 1.00 0.00 ATOM 412 CB LYS 55 16.659 15.113 15.351 1.00 0.00 ATOM 413 CG LYS 55 15.470 15.239 14.411 1.00 0.00 ATOM 414 CD LYS 55 15.747 16.239 13.299 1.00 0.00 ATOM 415 CE LYS 55 14.550 16.381 12.375 1.00 0.00 ATOM 416 NZ LYS 55 14.795 17.383 11.300 1.00 0.00 ATOM 417 O LYS 55 18.433 12.823 16.996 1.00 0.00 ATOM 418 C LYS 55 17.789 13.877 17.195 1.00 0.00 ATOM 419 N LEU 56 18.186 14.823 18.051 1.00 0.00 ATOM 420 CA LEU 56 19.460 14.706 18.737 1.00 0.00 ATOM 421 CB LEU 56 19.803 15.971 19.510 1.00 0.00 ATOM 422 CG LEU 56 19.563 17.325 18.831 1.00 0.00 ATOM 423 CD1 LEU 56 20.393 18.377 19.561 1.00 0.00 ATOM 424 CD2 LEU 56 19.940 17.274 17.353 1.00 0.00 ATOM 425 O LEU 56 20.363 12.732 19.806 1.00 0.00 ATOM 426 C LEU 56 19.445 13.546 19.735 1.00 0.00 ATOM 427 N SER 57 18.395 13.460 20.527 1.00 0.00 ATOM 428 CA SER 57 18.299 12.382 21.512 1.00 0.00 ATOM 429 CB SER 57 17.032 12.539 22.357 1.00 0.00 ATOM 430 OG SER 57 17.093 13.710 23.155 1.00 0.00 ATOM 431 O SER 57 18.904 10.072 21.298 1.00 0.00 ATOM 432 C SER 57 18.264 11.013 20.834 1.00 0.00 ATOM 433 N VAL 58 17.575 10.913 19.704 1.00 0.00 ATOM 434 CA VAL 58 17.495 9.652 18.967 1.00 0.00 ATOM 435 CB VAL 58 16.542 9.754 17.762 1.00 0.00 ATOM 436 CG1 VAL 58 16.659 8.519 16.884 1.00 0.00 ATOM 437 CG2 VAL 58 15.100 9.875 18.231 1.00 0.00 ATOM 438 O VAL 58 19.291 8.115 18.512 1.00 0.00 ATOM 439 C VAL 58 18.873 9.276 18.428 1.00 0.00 ATOM 440 N VAL 59 19.584 10.249 17.877 1.00 0.00 ATOM 441 CA VAL 59 20.916 10.021 17.331 1.00 0.00 ATOM 442 CB VAL 59 21.410 11.305 16.588 1.00 0.00 ATOM 443 CG1 VAL 59 22.830 11.142 16.078 1.00 0.00 ATOM 444 CG2 VAL 59 20.463 11.608 15.432 1.00 0.00 ATOM 445 O VAL 59 22.797 8.743 18.108 1.00 0.00 ATOM 446 C VAL 59 21.885 9.523 18.401 1.00 0.00 ATOM 447 N ILE 60 21.710 9.999 19.624 1.00 0.00 ATOM 448 CA ILE 60 22.556 9.589 20.756 1.00 0.00 ATOM 449 CB ILE 60 22.721 10.729 21.780 1.00 0.00 ATOM 450 CG1 ILE 60 21.372 11.076 22.414 1.00 0.00 ATOM 451 CG2 ILE 60 23.272 11.975 21.104 1.00 0.00 ATOM 452 CD1 ILE 60 21.475 12.031 23.580 1.00 0.00 ATOM 453 O ILE 60 22.728 7.795 22.343 1.00 0.00 ATOM 454 C ILE 60 22.045 8.339 21.465 1.00 0.00 ATOM 455 N GLY 61 20.898 7.853 21.063 1.00 0.00 ATOM 456 CA GLY 61 20.377 6.630 21.643 1.00 0.00 ATOM 457 O GLY 61 19.975 6.005 23.923 1.00 0.00 ATOM 458 C GLY 61 19.898 6.883 23.057 1.00 0.00 ATOM 459 N SER 62 19.358 8.070 23.365 1.00 0.00 ATOM 460 CA SER 62 18.928 8.414 24.705 1.00 0.00 ATOM 461 CB SER 62 19.870 9.460 25.282 1.00 0.00 ATOM 462 OG SER 62 21.107 8.812 25.490 1.00 0.00 ATOM 463 O SER 62 17.203 9.772 23.745 1.00 0.00 ATOM 464 C SER 62 17.530 9.007 24.653 1.00 0.00 ATOM 465 N SER 63 16.639 8.556 25.562 1.00 0.00 ATOM 466 CA SER 63 15.273 9.053 25.604 1.00 0.00 ATOM 467 CB SER 63 14.441 8.359 26.683 1.00 0.00 ATOM 468 OG SER 63 14.924 8.669 27.979 1.00 0.00 ATOM 469 O SER 63 16.102 11.010 26.699 1.00 0.00 ATOM 470 C SER 63 15.276 10.547 25.912 1.00 0.00 ATOM 471 N PRO 64 14.367 11.303 25.287 1.00 0.00 ATOM 472 CA PRO 64 14.247 12.733 25.602 1.00 0.00 ATOM 473 CB PRO 64 13.029 13.190 24.799 1.00 0.00 ATOM 474 CG PRO 64 12.974 12.258 23.636 1.00 0.00 ATOM 475 CD PRO 64 13.376 10.908 24.164 1.00 0.00 ATOM 476 O PRO 64 14.447 14.040 27.612 1.00 0.00 ATOM 477 C PRO 64 14.021 13.018 27.079 1.00 0.00 ATOM 478 N GLN 65 13.335 12.101 27.770 1.00 0.00 ATOM 479 CA GLN 65 13.080 12.234 29.195 1.00 0.00 ATOM 480 CB GLN 65 12.241 11.111 29.751 1.00 0.00 ATOM 481 CG GLN 65 10.741 11.182 29.428 1.00 0.00 ATOM 482 CD GLN 65 10.435 10.975 27.961 1.00 0.00 ATOM 483 OE1 GLN 65 11.144 10.243 27.269 1.00 0.00 ATOM 484 NE2 GLN 65 9.363 11.601 27.480 1.00 0.00 ATOM 485 O GLN 65 14.634 13.019 30.841 1.00 0.00 ATOM 486 C GLN 65 14.423 12.222 29.930 1.00 0.00 ATOM 487 N MET 66 15.323 11.309 29.574 1.00 0.00 ATOM 488 CA MET 66 16.639 11.237 30.231 1.00 0.00 ATOM 489 CB MET 66 17.418 10.021 29.727 1.00 0.00 ATOM 490 CG MET 66 16.848 8.688 30.185 1.00 0.00 ATOM 491 SD MET 66 16.843 8.511 31.978 1.00 0.00 ATOM 492 CE MET 66 18.600 8.408 32.314 1.00 0.00 ATOM 493 O MET 66 18.153 13.011 30.804 1.00 0.00 ATOM 494 C MET 66 17.449 12.492 29.932 1.00 0.00 ATOM 495 N TRP 67 17.345 12.971 28.704 1.00 0.00 ATOM 496 CA TRP 67 17.986 14.235 28.317 1.00 0.00 ATOM 497 CB TRP 67 17.623 14.580 26.897 1.00 0.00 ATOM 498 CG TRP 67 18.292 15.769 26.327 1.00 0.00 ATOM 499 CD1 TRP 67 19.592 15.874 25.988 1.00 0.00 ATOM 500 CD2 TRP 67 17.678 17.001 25.967 1.00 0.00 ATOM 501 CE2 TRP 67 18.676 17.815 25.410 1.00 0.00 ATOM 502 CE3 TRP 67 16.378 17.515 26.070 1.00 0.00 ATOM 503 NE1 TRP 67 19.843 17.106 25.442 1.00 0.00 ATOM 504 CZ2 TRP 67 18.421 19.099 24.948 1.00 0.00 ATOM 505 CZ3 TRP 67 16.125 18.788 25.609 1.00 0.00 ATOM 506 CH2 TRP 67 17.138 19.566 25.055 1.00 0.00 ATOM 507 O TRP 67 18.320 16.141 29.750 1.00 0.00 ATOM 508 C TRP 67 17.511 15.383 29.215 1.00 0.00 ATOM 509 N LEU 68 16.202 15.491 29.393 1.00 0.00 ATOM 510 CA LEU 68 15.643 16.549 30.226 1.00 0.00 ATOM 511 CB LEU 68 14.100 16.605 29.977 1.00 0.00 ATOM 512 CG LEU 68 13.563 17.214 28.681 1.00 0.00 ATOM 513 CD1 LEU 68 12.073 16.880 28.566 1.00 0.00 ATOM 514 CD2 LEU 68 13.773 18.727 28.675 1.00 0.00 ATOM 515 O LEU 68 16.164 17.322 32.450 1.00 0.00 ATOM 516 C LEU 68 16.019 16.349 31.698 1.00 0.00 ATOM 517 N ASN 69 16.039 15.100 32.159 1.00 0.00 ATOM 518 CA ASN 69 16.438 14.849 33.551 1.00 0.00 ATOM 519 CB ASN 69 16.398 13.351 33.851 1.00 0.00 ATOM 520 CG ASN 69 14.984 12.813 33.956 1.00 0.00 ATOM 521 ND2 ASN 69 14.836 11.504 33.806 1.00 0.00 ATOM 522 OD1 ASN 69 14.038 13.571 34.170 1.00 0.00 ATOM 523 O ASN 69 18.113 16.035 34.798 1.00 0.00 ATOM 524 C ASN 69 17.854 15.388 33.785 1.00 0.00 ATOM 525 N LEU 70 18.771 15.085 32.875 1.00 0.00 ATOM 526 CA LEU 70 20.126 15.630 32.982 1.00 0.00 ATOM 527 CB LEU 70 20.989 15.068 31.817 1.00 0.00 ATOM 528 CG LEU 70 21.587 13.668 32.016 1.00 0.00 ATOM 529 CD1 LEU 70 22.234 13.199 30.724 1.00 0.00 ATOM 530 CD2 LEU 70 22.611 13.713 33.149 1.00 0.00 ATOM 531 O LEU 70 20.816 17.795 33.743 1.00 0.00 ATOM 532 C LEU 70 20.096 17.177 32.961 1.00 0.00 ATOM 533 N GLN 71 19.304 17.744 32.050 1.00 0.00 ATOM 534 CA GLN 71 19.177 19.245 31.979 1.00 0.00 ATOM 535 CB GLN 71 18.136 19.624 30.924 1.00 0.00 ATOM 536 CG GLN 71 17.960 21.121 30.734 1.00 0.00 ATOM 537 CD GLN 71 16.956 21.458 29.649 1.00 0.00 ATOM 538 OE1 GLN 71 16.329 20.568 29.072 1.00 0.00 ATOM 539 NE2 GLN 71 16.800 22.747 29.366 1.00 0.00 ATOM 540 O GLN 71 19.243 20.776 33.821 1.00 0.00 ATOM 541 C GLN 71 18.697 19.794 33.319 1.00 0.00 ATOM 542 N ASN 72 17.709 19.126 33.922 1.00 0.00 ATOM 543 CA ASN 72 17.193 19.580 35.211 1.00 0.00 ATOM 544 CB ASN 72 16.042 18.766 35.666 1.00 0.00 ATOM 545 CG ASN 72 14.739 19.254 35.059 1.00 0.00 ATOM 546 ND2 ASN 72 13.838 18.336 34.767 1.00 0.00 ATOM 547 OD1 ASN 72 14.554 20.443 34.859 1.00 0.00 ATOM 548 O ASN 72 18.338 20.302 37.188 1.00 0.00 ATOM 549 C ASN 72 18.255 19.455 36.293 1.00 0.00 ATOM 550 N ALA 73 19.084 18.400 36.196 1.00 0.00 ATOM 551 CA ALA 73 20.181 18.199 37.146 1.00 0.00 ATOM 552 CB ALA 73 20.907 16.902 36.881 1.00 0.00 ATOM 553 O ALA 73 21.762 19.855 38.042 1.00 0.00 ATOM 554 C ALA 73 21.225 19.318 37.054 1.00 0.00 ATOM 555 N TRP 74 21.445 19.762 35.832 1.00 0.00 ATOM 556 CA TRP 74 22.404 20.856 35.582 1.00 0.00 ATOM 557 CB TRP 74 22.680 21.031 34.057 1.00 0.00 ATOM 558 CG TRP 74 23.771 22.042 33.793 1.00 0.00 ATOM 559 CD1 TRP 74 25.111 21.763 33.765 1.00 0.00 ATOM 560 CD2 TRP 74 23.595 23.475 33.583 1.00 0.00 ATOM 561 CE2 TRP 74 24.881 24.005 33.400 1.00 0.00 ATOM 562 CE3 TRP 74 22.496 24.357 33.503 1.00 0.00 ATOM 563 NE1 TRP 74 25.774 22.946 33.573 1.00 0.00 ATOM 564 CZ2 TRP 74 25.059 25.387 33.194 1.00 0.00 ATOM 565 CZ3 TRP 74 22.697 25.726 33.305 1.00 0.00 ATOM 566 CH2 TRP 74 23.973 26.241 33.127 1.00 0.00 ATOM 567 O TRP 74 22.599 22.923 36.825 1.00 0.00 ATOM 568 C TRP 74 21.879 22.151 36.187 1.00 0.00 ATOM 569 N SER 75 20.601 22.428 35.935 1.00 0.00 ATOM 570 CA SER 75 19.969 23.639 36.445 1.00 0.00 ATOM 571 CB SER 75 18.593 23.785 35.804 1.00 0.00 ATOM 572 OG SER 75 17.826 22.749 36.340 1.00 0.00 ATOM 573 O SER 75 20.164 24.639 38.610 1.00 0.00 ATOM 574 C SER 75 19.924 23.619 37.971 1.00 0.00 ATOM 575 N LEU 76 19.686 22.432 38.533 1.00 0.00 ATOM 576 CA LEU 76 19.758 22.251 39.976 1.00 0.00 ATOM 577 CB LEU 76 19.384 20.828 40.377 1.00 0.00 ATOM 578 CG LEU 76 17.889 20.525 40.243 1.00 0.00 ATOM 579 CD1 LEU 76 17.644 19.033 40.415 1.00 0.00 ATOM 580 CD2 LEU 76 17.107 21.336 41.274 1.00 0.00 ATOM 581 O LEU 76 21.354 23.124 41.543 1.00 0.00 ATOM 582 C LEU 76 21.170 22.545 40.470 1.00 0.00 ATOM 583 N ALA 77 22.177 22.155 39.674 1.00 0.00 ATOM 584 CA ALA 77 23.568 22.386 40.045 1.00 0.00 ATOM 585 CB ALA 77 24.473 21.694 39.022 1.00 0.00 ATOM 586 O ALA 77 24.500 24.320 41.101 1.00 0.00 ATOM 587 C ALA 77 23.919 23.871 40.109 1.00 0.00 ATOM 588 N GLU 78 23.515 24.619 39.107 1.00 0.00 ATOM 589 CA GLU 78 23.786 26.060 39.089 1.00 0.00 ATOM 590 CB GLU 78 23.285 26.698 37.825 1.00 0.00 ATOM 591 CG GLU 78 24.226 26.562 36.646 1.00 0.00 ATOM 592 CD GLU 78 25.511 27.338 36.817 1.00 0.00 ATOM 593 OE1 GLU 78 25.530 28.538 36.480 1.00 0.00 ATOM 594 OE2 GLU 78 26.496 26.737 37.286 1.00 0.00 ATOM 595 O GLU 78 23.594 27.521 40.978 1.00 0.00 ATOM 596 C GLU 78 23.013 26.766 40.197 1.00 0.00 ATOM 597 N ALA 79 21.707 26.494 40.301 1.00 0.00 ATOM 598 CA ALA 79 20.889 27.133 41.329 1.00 0.00 ATOM 599 CB ALA 79 19.410 26.879 41.030 1.00 0.00 ATOM 600 O ALA 79 21.308 27.462 43.670 1.00 0.00 ATOM 601 C ALA 79 21.348 26.688 42.716 1.00 0.00 ATOM 602 N GLU 80 21.792 25.442 42.827 1.00 0.00 ATOM 603 CA GLU 80 22.265 24.925 44.105 1.00 0.00 ATOM 604 CB GLU 80 22.575 23.451 44.083 1.00 0.00 ATOM 605 CG GLU 80 23.800 23.009 43.298 1.00 0.00 ATOM 606 CD GLU 80 24.166 21.557 43.563 1.00 0.00 ATOM 607 OE1 GLU 80 25.199 21.090 43.034 1.00 0.00 ATOM 608 OE2 GLU 80 23.427 20.873 44.305 1.00 0.00 ATOM 609 O GLU 80 23.632 25.961 45.776 1.00 0.00 ATOM 610 C GLU 80 23.506 25.664 44.588 1.00 0.00 ATOM 611 N LYS 81 24.421 25.952 43.666 1.00 0.00 ATOM 612 CA LYS 81 25.641 26.678 44.024 1.00 0.00 ATOM 613 CB LYS 81 26.517 26.873 42.786 1.00 0.00 ATOM 614 CG LYS 81 27.181 25.601 42.287 1.00 0.00 ATOM 615 CD LYS 81 28.037 25.868 41.060 1.00 0.00 ATOM 616 CE LYS 81 28.683 24.591 40.547 1.00 0.00 ATOM 617 NZ LYS 81 29.498 24.831 39.325 1.00 0.00 ATOM 618 O LYS 81 25.738 28.465 45.620 1.00 0.00 ATOM 619 C LYS 81 25.247 28.052 44.575 1.00 0.00 ATOM 620 N THR 82 24.264 28.679 43.962 1.00 0.00 ATOM 621 CA THR 82 23.837 30.010 44.388 1.00 0.00 ATOM 622 CB THR 82 22.903 30.662 43.352 1.00 0.00 ATOM 623 CG2 THR 82 22.435 32.025 43.838 1.00 0.00 ATOM 624 OG1 THR 82 23.603 30.828 42.112 1.00 0.00 ATOM 625 O THR 82 23.179 30.959 46.495 1.00 0.00 ATOM 626 C THR 82 23.068 30.015 45.710 1.00 0.00 ATOM 627 N VAL 83 22.238 28.908 45.921 1.00 0.00 ATOM 628 CA VAL 83 21.421 28.799 47.127 1.00 0.00 ATOM 629 CB VAL 83 21.112 30.188 47.744 1.00 0.00 ATOM 630 CG1 VAL 83 22.410 30.839 48.239 1.00 0.00 ATOM 631 CG2 VAL 83 20.391 31.086 46.724 1.00 0.00 ATOM 632 O VAL 83 19.747 27.964 45.620 1.00 0.00 ATOM 633 C VAL 83 20.090 28.128 46.789 1.00 0.00 ATOM 634 N ASP 84 19.401 27.697 47.758 1.00 0.00 ATOM 635 CA ASP 84 18.113 27.011 47.683 1.00 0.00 ATOM 636 CB ASP 84 17.107 28.179 47.193 1.00 0.00 ATOM 637 CG ASP 84 17.319 29.539 47.789 1.00 0.00 ATOM 638 OD1 ASP 84 17.765 29.643 48.964 1.00 0.00 ATOM 639 OD2 ASP 84 17.190 30.534 47.083 1.00 0.00 ATOM 640 O ASP 84 17.262 25.317 46.204 1.00 0.00 ATOM 641 C ASP 84 18.207 25.710 46.899 1.00 0.00 ATOM 642 N VAL 85 19.359 25.053 46.998 1.00 0.00 ATOM 643 CA VAL 85 19.520 23.733 46.409 1.00 0.00 ATOM 644 CB VAL 85 20.869 23.110 46.655 1.00 0.00 ATOM 645 CG1 VAL 85 21.054 22.726 48.099 1.00 0.00 ATOM 646 CG2 VAL 85 21.085 21.935 45.696 1.00 0.00 ATOM 647 O VAL 85 17.961 21.916 46.220 1.00 0.00 ATOM 648 C VAL 85 18.496 22.744 46.961 1.00 0.00 ATOM 649 N SER 86 18.213 22.827 48.263 1.00 0.00 ATOM 650 CA SER 86 17.245 21.936 48.888 1.00 0.00 ATOM 651 CB SER 86 17.215 22.153 50.401 1.00 0.00 ATOM 652 OG SER 86 18.440 21.761 50.998 1.00 0.00 ATOM 653 O SER 86 15.132 21.207 48.028 1.00 0.00 ATOM 654 C SER 86 15.853 22.164 48.311 1.00 0.00 ATOM 655 N ARG 87 15.471 23.429 48.154 1.00 0.00 ATOM 656 CA ARG 87 14.165 23.766 47.599 1.00 0.00 ATOM 657 CB ARG 87 13.955 25.321 47.680 1.00 0.00 ATOM 658 CG ARG 87 12.615 25.761 48.325 1.00 0.00 ATOM 659 CD ARG 87 11.361 25.261 47.590 1.00 0.00 ATOM 660 NE ARG 87 11.031 26.043 46.399 1.00 0.00 ATOM 661 CZ ARG 87 10.494 27.262 46.419 1.00 0.00 ATOM 662 NH1 ARG 87 10.212 27.850 47.573 1.00 0.00 ATOM 663 NH2 ARG 87 10.255 27.898 45.277 1.00 0.00 ATOM 664 O ARG 87 12.998 22.590 45.859 1.00 0.00 ATOM 665 C ARG 87 14.014 23.204 46.184 1.00 0.00 ATOM 666 N LEU 88 15.038 23.385 45.359 1.00 0.00 ATOM 667 CA LEU 88 14.999 22.878 43.992 1.00 0.00 ATOM 668 CB LEU 88 16.150 23.520 43.189 1.00 0.00 ATOM 669 CG LEU 88 16.137 25.038 43.006 1.00 0.00 ATOM 670 CD1 LEU 88 17.272 25.438 42.092 1.00 0.00 ATOM 671 CD2 LEU 88 14.806 25.524 42.464 1.00 0.00 ATOM 672 O LEU 88 14.374 20.779 43.056 1.00 0.00 ATOM 673 C LEU 88 15.048 21.357 43.911 1.00 0.00 ATOM 674 N ARG 89 15.730 20.713 44.846 1.00 0.00 ATOM 675 CA ARG 89 15.613 19.264 44.964 1.00 0.00 ATOM 676 CB ARG 89 16.457 18.784 46.136 1.00 0.00 ATOM 677 CG ARG 89 16.617 17.283 46.244 1.00 0.00 ATOM 678 CD ARG 89 17.927 16.953 46.953 1.00 0.00 ATOM 679 NE ARG 89 18.135 17.784 48.136 1.00 0.00 ATOM 680 CZ ARG 89 19.171 18.600 48.306 1.00 0.00 ATOM 681 NH1 ARG 89 20.106 18.699 47.371 1.00 0.00 ATOM 682 NH2 ARG 89 19.270 19.323 49.413 1.00 0.00 ATOM 683 O ARG 89 13.640 17.916 44.628 1.00 0.00 ATOM 684 C ARG 89 14.186 18.843 45.252 1.00 0.00 ATOM 685 N ARG 90 13.478 19.521 46.158 1.00 0.00 ATOM 686 CA ARG 90 12.090 19.157 46.391 1.00 0.00 ATOM 687 CB ARG 90 11.484 19.955 47.568 1.00 0.00 ATOM 688 CG ARG 90 11.997 19.617 48.939 1.00 0.00 ATOM 689 CD ARG 90 11.105 20.285 49.992 1.00 0.00 ATOM 690 NE ARG 90 11.062 21.736 50.003 1.00 0.00 ATOM 691 CZ ARG 90 11.998 22.486 50.575 1.00 0.00 ATOM 692 NH1 ARG 90 13.085 21.963 51.133 1.00 0.00 ATOM 693 NH2 ARG 90 11.825 23.806 50.623 1.00 0.00 ATOM 694 O ARG 90 10.377 18.564 44.779 1.00 0.00 ATOM 695 C ARG 90 11.244 19.369 45.141 1.00 0.00 ATOM 696 N LEU 91 11.494 20.501 44.448 1.00 0.00 ATOM 697 CA LEU 91 10.747 20.834 43.242 1.00 0.00 ATOM 698 CB LEU 91 11.183 22.214 42.744 1.00 0.00 ATOM 699 CG LEU 91 10.470 22.769 41.506 1.00 0.00 ATOM 700 CD1 LEU 91 8.971 22.930 41.739 1.00 0.00 ATOM 701 CD2 LEU 91 11.095 24.104 41.105 1.00 0.00 ATOM 702 O LEU 91 10.039 19.446 41.404 1.00 0.00 ATOM 703 C LEU 91 10.963 19.803 42.138 1.00 0.00 ATOM 704 N VAL 92 12.199 19.377 41.930 1.00 0.00 ATOM 705 CA VAL 92 12.500 18.455 40.852 1.00 0.00 ATOM 706 CB VAL 92 14.066 18.335 40.710 1.00 0.00 ATOM 707 CG1 VAL 92 14.411 17.192 39.765 1.00 0.00 ATOM 708 CG2 VAL 92 14.657 19.633 40.184 1.00 0.00 ATOM 709 O VAL 92 11.312 16.574 40.140 1.00 0.00 ATOM 710 C VAL 92 11.801 17.108 41.124 1.00 0.00 ATOM 711 N THR 93 11.737 16.651 42.331 1.00 0.00 ATOM 712 CA THR 93 11.074 15.364 42.646 1.00 0.00 ATOM 713 CB THR 93 11.218 15.007 44.137 1.00 0.00 ATOM 714 CG2 THR 93 10.502 13.699 44.443 1.00 0.00 ATOM 715 OG1 THR 93 12.606 14.863 44.465 1.00 0.00 ATOM 716 O THR 93 9.058 14.614 41.512 1.00 0.00 ATOM 717 C THR 93 9.569 15.378 42.350 1.00 0.00 ATOM 718 N GLN 94 8.899 16.452 42.759 1.00 0.00 ATOM 719 CA GLN 94 7.434 16.505 42.658 1.00 0.00 ATOM 720 CB GLN 94 6.934 17.397 43.883 1.00 0.00 ATOM 721 CG GLN 94 5.408 17.492 44.001 1.00 0.00 ATOM 722 CD GLN 94 4.761 16.160 44.359 1.00 0.00 ATOM 723 OE1 GLN 94 5.377 15.315 45.023 1.00 0.00 ATOM 724 NE2 GLN 94 3.537 15.965 43.917 1.00 0.00 ATOM 725 O GLN 94 5.842 16.400 40.862 1.00 0.00 ATOM 726 C GLN 94 6.908 16.844 41.273 1.00 0.00 ATOM 727 N SER 95 7.627 17.737 40.562 1.00 0.00 ATOM 728 CA SER 95 7.241 18.191 39.253 1.00 0.00 ATOM 729 CB SER 95 6.968 19.709 39.255 1.00 0.00 ATOM 730 OG SER 95 8.135 20.455 39.539 1.00 0.00 ATOM 731 O SER 95 7.926 17.647 37.075 1.00 0.00 ATOM 732 C SER 95 8.324 17.895 38.217 1.00 0.00 ATOM 733 N THR 96 9.655 18.394 38.497 1.00 0.00 ATOM 734 CA THR 96 10.534 18.619 37.350 1.00 0.00 ATOM 735 CB THR 96 11.133 20.037 37.365 1.00 0.00 ATOM 736 CG2 THR 96 11.927 20.295 36.094 1.00 0.00 ATOM 737 OG1 THR 96 10.079 21.003 37.459 1.00 0.00 ATOM 738 O THR 96 12.825 18.033 37.604 1.00 0.00 ATOM 739 C THR 96 11.707 17.606 37.364 1.00 0.00 ATOM 740 N PRO 97 11.400 16.328 37.150 1.00 0.00 ATOM 741 CA PRO 97 12.459 15.310 37.142 1.00 0.00 ATOM 742 CB PRO 97 11.765 14.062 36.590 1.00 0.00 ATOM 743 CG PRO 97 10.323 14.259 36.921 1.00 0.00 ATOM 744 CD PRO 97 10.056 15.729 36.761 1.00 0.00 ATOM 745 O PRO 97 14.700 16.038 36.835 1.00 0.00 ATOM 746 C PRO 97 13.636 15.720 36.258 1.00 0.00 TER END