PFRMAT TS TARGET T0492 AUTHOR SAM-T06-server METHOD The SAM-T06 server uses methods similar to SAM_T04 in CASP6 and METHOD the SAM-T02 method in CASP5. METHOD METHOD We start with a fully automated method: METHOD METHOD Use the SAM-T2K and SAM-T04 methods for finding homologs of the METHOD target and aligning them. METHOD METHOD Make local structure predictions using neural nets and the METHOD multiple alignments. Different neural nets are used for the METHOD SAM-T2K alignments and the SAM-T04 alignments. 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 METHOD We make 2-track HMMs with each alphabet (1.0 amino acid + 0.3 local structure) METHOD and use them to score a template library of 6400 (t04) or 9900 (t2k) templates 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 We also made a few 3-track HMMs (AA, str2, CB_burial_14_7 and METHOD AA, str2, near-backbone-11) for finding and aligning more remote METHOD homologs. METHOD METHOD One-track HMMs built from the template library multiple alignments METHOD were used to score the target sequence (for early targets, only METHOD t2k template library was searched this way). METHOD METHOD All the logs of e-values were combined in a weighted average (with METHOD rather arbitrary weights, since we did not have time to METHOD optimize them), and the best templates ranked. Ranking was METHOD separate for predictions from the t2k and t04 multiple alignments. 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. METHOD METHOD Then the "undertaker" program (named because it optimizes burial) METHOD is used to try to combine the alignments and the fragments into METHOD a consistent 3D model. No single alignment or parent template METHOD was used, though in many cases one had much more influence than METHOD the others. The alignment scores were not passed to undertaker, METHOD but were used only to pick the set of alignments and fragments METHOD that undertaker would see. Helix and strand constraints METHOD generated from the secondary-structure predictions are passed to METHOD undertaker to use in the cost function. 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. REMARK 6 REMARK 6 T0492 model 3 Wed Jul 9 12:17:02 2008 MODEL 3 PARENT N/A ATOM 2 N ASP 6 11.117 -4.076 -8.021 1.00 0.00 ATOM 3 CA ASP 6 10.436 -2.789 -8.089 1.00 0.00 ATOM 4 CB ASP 6 10.799 -2.060 -9.384 1.00 0.00 ATOM 5 CG ASP 6 12.212 -1.512 -9.368 1.00 0.00 ATOM 6 OD1 ASP 6 12.851 -1.549 -8.295 1.00 0.00 ATOM 7 OD2 ASP 6 12.681 -1.045 -10.428 1.00 0.00 ATOM 8 O ASP 6 8.411 -4.068 -8.268 1.00 0.00 ATOM 9 C ASP 6 8.922 -2.969 -8.053 1.00 0.00 ATOM 10 N ALA 7 8.210 -1.880 -7.779 1.00 0.00 ATOM 11 CA ALA 7 6.754 -1.913 -7.713 1.00 0.00 ATOM 12 CB ALA 7 6.267 -1.296 -6.411 1.00 0.00 ATOM 13 O ALA 7 6.240 0.093 -8.928 1.00 0.00 ATOM 14 C ALA 7 6.141 -1.132 -8.873 1.00 0.00 ATOM 15 N LYS 8 5.513 -1.851 -9.798 1.00 0.00 ATOM 16 CA LYS 8 4.886 -1.225 -10.955 1.00 0.00 ATOM 17 CB LYS 8 5.305 -1.939 -12.242 1.00 0.00 ATOM 18 CG LYS 8 6.783 -1.811 -12.570 1.00 0.00 ATOM 19 CD LYS 8 7.123 -2.515 -13.874 1.00 0.00 ATOM 20 CE LYS 8 8.600 -2.380 -14.206 1.00 0.00 ATOM 21 NZ LYS 8 8.942 -3.044 -15.493 1.00 0.00 ATOM 22 O LYS 8 2.802 -2.201 -10.272 1.00 0.00 ATOM 23 C LYS 8 3.364 -1.278 -10.863 1.00 0.00 ATOM 24 N CYS 9 2.676 -0.282 -11.450 1.00 0.00 ATOM 25 CA CYS 9 1.214 -0.219 -11.434 1.00 0.00 ATOM 26 CB CYS 9 0.731 1.149 -11.920 1.00 0.00 ATOM 27 SG CYS 9 1.180 1.534 -13.629 1.00 0.00 ATOM 28 O CYS 9 0.263 -1.013 -13.491 1.00 0.00 ATOM 29 C CYS 9 0.577 -1.275 -12.331 1.00 0.00 ATOM 30 N GLY 10 0.394 -2.472 -11.782 1.00 0.00 ATOM 31 CA GLY 10 -0.207 -3.575 -12.526 1.00 0.00 ATOM 32 O GLY 10 -1.220 -5.594 -11.717 1.00 0.00 ATOM 33 C GLY 10 -0.243 -4.844 -11.683 1.00 0.00 ATOM 34 N GLN 11 0.824 -5.081 -10.930 1.00 0.00 ATOM 35 CA GLN 11 0.913 -6.261 -10.079 1.00 0.00 ATOM 36 CB GLN 11 2.375 -6.627 -9.821 1.00 0.00 ATOM 37 CG GLN 11 3.165 -6.955 -11.078 1.00 0.00 ATOM 38 CD GLN 11 2.583 -8.128 -11.842 1.00 0.00 ATOM 39 OE1 GLN 11 2.349 -9.195 -11.275 1.00 0.00 ATOM 40 NE2 GLN 11 2.347 -7.933 -13.135 1.00 0.00 ATOM 41 O GLN 11 -0.029 -4.872 -8.360 1.00 0.00 ATOM 42 C GLN 11 0.238 -6.015 -8.732 1.00 0.00 ATOM 43 N THR 12 -0.032 -7.094 -8.005 1.00 0.00 ATOM 44 CA THR 12 -0.679 -6.995 -6.700 1.00 0.00 ATOM 45 CB THR 12 -1.781 -8.058 -6.534 1.00 0.00 ATOM 46 CG2 THR 12 -2.790 -7.960 -7.668 1.00 0.00 ATOM 47 OG1 THR 12 -1.194 -9.365 -6.548 1.00 0.00 ATOM 48 O THR 12 1.442 -7.664 -5.792 1.00 0.00 ATOM 49 C THR 12 0.325 -7.195 -5.569 1.00 0.00 ATOM 50 N VAL 13 -0.081 -6.834 -4.354 1.00 0.00 ATOM 51 CA VAL 13 0.781 -6.973 -3.184 1.00 0.00 ATOM 52 CB VAL 13 1.717 -5.760 -3.024 1.00 0.00 ATOM 53 CG1 VAL 13 2.701 -5.690 -4.182 1.00 0.00 ATOM 54 CG2 VAL 13 0.915 -4.468 -2.997 1.00 0.00 ATOM 55 O VAL 13 -1.274 -6.960 -1.941 1.00 0.00 ATOM 56 C VAL 13 -0.050 -7.088 -1.910 1.00 0.00 ATOM 57 N LYS 14 0.621 -7.332 -0.786 1.00 0.00 ATOM 58 CA LYS 14 -0.059 -7.462 0.497 1.00 0.00 ATOM 59 CB LYS 14 0.037 -8.900 1.012 1.00 0.00 ATOM 60 CG LYS 14 -0.691 -9.918 0.148 1.00 0.00 ATOM 61 CD LYS 14 -0.587 -11.315 0.736 1.00 0.00 ATOM 62 CE LYS 14 -1.244 -12.345 -0.170 1.00 0.00 ATOM 63 NZ LYS 14 -1.144 -13.722 0.392 1.00 0.00 ATOM 64 O LYS 14 1.785 -6.469 1.671 1.00 0.00 ATOM 65 C LYS 14 0.564 -6.541 1.542 1.00 0.00 ATOM 66 N VAL 15 -0.285 -5.838 2.288 1.00 0.00 ATOM 67 CA VAL 15 0.178 -4.919 3.318 1.00 0.00 ATOM 68 CB VAL 15 -0.948 -3.978 3.782 1.00 0.00 ATOM 69 CG1 VAL 15 -0.472 -3.106 4.934 1.00 0.00 ATOM 70 CG2 VAL 15 -1.389 -3.071 2.643 1.00 0.00 ATOM 71 O VAL 15 -0.026 -6.502 5.113 1.00 0.00 ATOM 72 C VAL 15 0.683 -5.669 4.546 1.00 0.00 ATOM 73 N VAL 16 1.914 -5.364 4.945 1.00 0.00 ATOM 74 CA VAL 16 2.527 -5.997 6.104 1.00 0.00 ATOM 75 CB VAL 16 3.496 -7.120 5.688 1.00 0.00 ATOM 76 CG1 VAL 16 4.013 -7.858 6.914 1.00 0.00 ATOM 77 CG2 VAL 16 2.795 -8.120 4.784 1.00 0.00 ATOM 78 O VAL 16 4.465 -5.206 7.288 1.00 0.00 ATOM 79 C VAL 16 3.314 -4.977 6.919 1.00 0.00 ATOM 80 N LYS 17 2.681 -3.839 7.191 1.00 0.00 ATOM 81 CA LYS 17 3.329 -2.790 7.959 1.00 0.00 ATOM 82 CB LYS 17 2.325 -1.697 8.328 1.00 0.00 ATOM 83 CG LYS 17 2.935 -0.518 9.068 1.00 0.00 ATOM 84 CD LYS 17 1.904 0.569 9.321 1.00 0.00 ATOM 85 CE LYS 17 2.482 1.697 10.158 1.00 0.00 ATOM 86 NZ LYS 17 3.574 2.416 9.445 1.00 0.00 ATOM 87 O LYS 17 3.264 -3.344 10.285 1.00 0.00 ATOM 88 C LYS 17 3.935 -3.296 9.253 1.00 0.00 ATOM 89 N LEU 18 5.206 -3.677 9.199 1.00 0.00 ATOM 90 CA LEU 18 5.909 -4.178 10.375 1.00 0.00 ATOM 91 CB LEU 18 5.812 -5.703 10.448 1.00 0.00 ATOM 92 CG LEU 18 6.430 -6.363 11.683 1.00 0.00 ATOM 93 CD1 LEU 18 5.728 -5.896 12.949 1.00 0.00 ATOM 94 CD2 LEU 18 6.306 -7.876 11.601 1.00 0.00 ATOM 95 O LEU 18 8.188 -4.466 9.679 1.00 0.00 ATOM 96 C LEU 18 7.385 -3.794 10.328 1.00 0.00 ATOM 97 N HIS 19 7.734 -2.708 11.008 1.00 0.00 ATOM 98 CA HIS 19 9.116 -2.240 11.039 1.00 0.00 ATOM 99 CB HIS 19 9.176 -0.729 10.807 1.00 0.00 ATOM 100 CG HIS 19 10.553 -0.215 10.526 1.00 0.00 ATOM 101 CD2 HIS 19 11.901 -0.761 10.600 1.00 0.00 ATOM 102 ND1 HIS 19 10.793 1.067 10.081 1.00 0.00 ATOM 103 CE1 HIS 19 12.118 1.234 9.920 1.00 0.00 ATOM 104 NE2 HIS 19 12.788 0.142 10.230 1.00 0.00 ATOM 105 O HIS 19 9.155 -3.181 13.248 1.00 0.00 ATOM 106 C HIS 19 9.760 -2.543 12.387 1.00 0.00 ATOM 107 N GLY 20 8.549 1.180 13.907 1.00 0.00 ATOM 108 CA GLY 20 7.385 1.835 13.314 1.00 0.00 ATOM 109 O GLY 20 6.228 2.223 15.385 1.00 0.00 ATOM 110 C GLY 20 6.656 2.706 14.336 1.00 0.00 ATOM 111 N THR 21 6.520 3.989 14.019 1.00 0.00 ATOM 112 CA THR 21 5.845 4.930 14.909 1.00 0.00 ATOM 113 CB THR 21 6.091 6.388 14.479 1.00 0.00 ATOM 114 CG2 THR 21 7.580 6.695 14.463 1.00 0.00 ATOM 115 OG1 THR 21 5.559 6.599 13.165 1.00 0.00 ATOM 116 O THR 21 3.785 4.160 13.948 1.00 0.00 ATOM 117 C THR 21 4.338 4.695 14.909 1.00 0.00 ATOM 118 N GLY 22 3.652 5.093 15.996 1.00 0.00 ATOM 119 CA GLY 22 2.201 4.923 16.116 1.00 0.00 ATOM 120 O GLY 22 0.328 5.430 14.708 1.00 0.00 ATOM 121 C GLY 22 1.435 5.776 15.115 1.00 0.00 ATOM 122 N ALA 23 2.030 6.895 14.715 1.00 0.00 ATOM 123 CA ALA 23 1.398 7.789 13.752 1.00 0.00 ATOM 124 CB ALA 23 2.379 8.859 13.300 1.00 0.00 ATOM 125 O ALA 23 -0.187 7.214 12.043 1.00 0.00 ATOM 126 C ALA 23 0.928 7.019 12.523 1.00 0.00 ATOM 127 N LEU 24 1.791 6.142 12.019 1.00 0.00 ATOM 128 CA LEU 24 1.469 5.335 10.848 1.00 0.00 ATOM 129 CB LEU 24 2.746 4.922 10.114 1.00 0.00 ATOM 130 CG LEU 24 3.592 6.058 9.535 1.00 0.00 ATOM 131 CD1 LEU 24 4.889 5.519 8.952 1.00 0.00 ATOM 132 CD2 LEU 24 2.837 6.781 8.430 1.00 0.00 ATOM 133 O LEU 24 -0.187 3.624 10.536 1.00 0.00 ATOM 134 C LEU 24 0.717 4.066 11.244 1.00 0.00 ATOM 135 N LYS 25 1.101 3.486 12.377 1.00 0.00 ATOM 136 CA LYS 25 0.468 2.262 12.858 1.00 0.00 ATOM 137 CB LYS 25 1.263 1.672 14.024 1.00 0.00 ATOM 138 CG LYS 25 0.668 0.397 14.599 1.00 0.00 ATOM 139 CD LYS 25 1.529 -0.158 15.722 1.00 0.00 ATOM 140 CE LYS 25 0.924 -1.423 16.308 1.00 0.00 ATOM 141 NZ LYS 25 1.740 -1.959 17.433 1.00 0.00 ATOM 142 O LYS 25 -1.917 1.976 12.802 1.00 0.00 ATOM 143 C LYS 25 -0.956 2.525 13.343 1.00 0.00 ATOM 144 N ARG 26 -1.081 3.371 14.359 1.00 0.00 ATOM 145 CA ARG 26 -2.383 3.706 14.924 1.00 0.00 ATOM 146 CB ARG 26 -2.231 4.738 16.042 1.00 0.00 ATOM 147 CG ARG 26 -1.562 4.200 17.298 1.00 0.00 ATOM 148 CD ARG 26 -1.386 5.291 18.341 1.00 0.00 ATOM 149 NE ARG 26 -0.677 4.808 19.523 1.00 0.00 ATOM 150 CZ ARG 26 -0.177 5.597 20.469 1.00 0.00 ATOM 151 NH1 ARG 26 0.453 5.068 21.510 1.00 0.00 ATOM 152 NH2 ARG 26 -0.310 6.914 20.373 1.00 0.00 ATOM 153 O ARG 26 -4.535 4.319 14.055 1.00 0.00 ATOM 154 C ARG 26 -3.319 4.293 13.868 1.00 0.00 ATOM 155 N ARG 27 -2.750 4.762 12.763 1.00 0.00 ATOM 156 CA ARG 27 -3.534 5.348 11.688 1.00 0.00 ATOM 157 CB ARG 27 -2.632 6.134 10.734 1.00 0.00 ATOM 158 CG ARG 27 -3.378 6.817 9.599 1.00 0.00 ATOM 159 CD ARG 27 -2.434 7.643 8.739 1.00 0.00 ATOM 160 NE ARG 27 -3.128 8.281 7.622 1.00 0.00 ATOM 161 CZ ARG 27 -2.533 9.036 6.705 1.00 0.00 ATOM 162 NH1 ARG 27 -3.245 9.575 5.725 1.00 0.00 ATOM 163 NH2 ARG 27 -1.226 9.249 6.770 1.00 0.00 ATOM 164 O ARG 27 -5.479 4.286 10.757 1.00 0.00 ATOM 165 C ARG 27 -4.254 4.270 10.880 1.00 0.00 ATOM 166 N ILE 28 -3.485 3.336 10.330 1.00 0.00 ATOM 167 CA ILE 28 -4.050 2.256 9.528 1.00 0.00 ATOM 168 CB ILE 28 -2.998 1.177 9.214 1.00 0.00 ATOM 169 CG1 ILE 28 -3.521 0.220 8.139 1.00 0.00 ATOM 170 CG2 ILE 28 -2.673 0.370 10.460 1.00 0.00 ATOM 171 CD1 ILE 28 -3.745 0.876 6.794 1.00 0.00 ATOM 172 O ILE 28 -6.143 1.084 9.636 1.00 0.00 ATOM 173 C ILE 28 -5.204 1.577 10.260 1.00 0.00 ATOM 174 N MET 29 -5.129 1.557 11.587 1.00 0.00 ATOM 175 CA MET 29 -6.168 0.942 12.401 1.00 0.00 ATOM 176 CB MET 29 -5.934 1.242 13.883 1.00 0.00 ATOM 177 CG MET 29 -4.728 0.536 14.478 1.00 0.00 ATOM 178 SD MET 29 -4.897 -1.259 14.469 1.00 0.00 ATOM 179 CE MET 29 -6.168 -1.484 15.710 1.00 0.00 ATOM 180 O MET 29 -8.540 0.745 12.072 1.00 0.00 ATOM 181 C MET 29 -7.547 1.472 12.019 1.00 0.00 ATOM 182 N ASP 30 -7.601 2.744 11.636 1.00 0.00 ATOM 183 CA ASP 30 -8.860 3.373 11.250 1.00 0.00 ATOM 184 CB ASP 30 -8.641 4.852 10.923 1.00 0.00 ATOM 185 CG ASP 30 -8.391 5.690 12.162 1.00 0.00 ATOM 186 OD1 ASP 30 -8.616 5.179 13.279 1.00 0.00 ATOM 187 OD2 ASP 30 -7.972 6.857 12.015 1.00 0.00 ATOM 188 O ASP 30 -10.673 2.673 9.838 1.00 0.00 ATOM 189 C ASP 30 -9.455 2.700 10.017 1.00 0.00 ATOM 190 N MET 31 -8.590 2.156 9.167 1.00 0.00 ATOM 191 CA MET 31 -9.035 1.486 7.950 1.00 0.00 ATOM 192 CB MET 31 -7.951 1.558 6.873 1.00 0.00 ATOM 193 CG MET 31 -7.657 2.964 6.380 1.00 0.00 ATOM 194 SD MET 31 -9.050 3.697 5.500 1.00 0.00 ATOM 195 CE MET 31 -9.784 4.693 6.796 1.00 0.00 ATOM 196 O MET 31 -10.122 -0.605 7.495 1.00 0.00 ATOM 197 C MET 31 -9.343 0.016 8.217 1.00 0.00 ATOM 198 N GLY 32 -8.725 -0.534 9.259 1.00 0.00 ATOM 199 CA GLY 32 -8.949 -1.925 9.602 1.00 0.00 ATOM 200 O GLY 32 -8.383 -4.055 8.676 1.00 0.00 ATOM 201 C GLY 32 -8.075 -2.868 8.798 1.00 0.00 ATOM 202 N ILE 33 -6.987 -2.343 8.251 1.00 0.00 ATOM 203 CA ILE 33 -6.067 -3.145 7.456 1.00 0.00 ATOM 204 CB ILE 33 -5.605 -2.391 6.195 1.00 0.00 ATOM 205 CG1 ILE 33 -6.810 -1.979 5.348 1.00 0.00 ATOM 206 CG2 ILE 33 -4.700 -3.273 5.348 1.00 0.00 ATOM 207 CD1 ILE 33 -6.463 -1.059 4.198 1.00 0.00 ATOM 208 O ILE 33 -3.848 -2.759 8.287 1.00 0.00 ATOM 209 C ILE 33 -4.825 -3.507 8.262 1.00 0.00 ATOM 210 N THR 34 -4.875 -4.656 8.927 1.00 0.00 ATOM 211 CA THR 34 -3.757 -5.126 9.739 1.00 0.00 ATOM 212 CB THR 34 -4.235 -6.016 10.900 1.00 0.00 ATOM 213 CG2 THR 34 -5.233 -5.267 11.769 1.00 0.00 ATOM 214 OG1 THR 34 -4.867 -7.190 10.375 1.00 0.00 ATOM 215 O THR 34 -3.137 -6.433 7.825 1.00 0.00 ATOM 216 C THR 34 -2.782 -5.944 8.896 1.00 0.00 ATOM 217 N ARG 35 -1.534 -6.104 9.373 1.00 0.00 ATOM 218 CA ARG 35 -0.511 -6.867 8.659 1.00 0.00 ATOM 219 CB ARG 35 0.632 -7.246 9.604 1.00 0.00 ATOM 220 CG ARG 35 1.822 -7.890 8.911 1.00 0.00 ATOM 221 CD ARG 35 2.893 -8.291 9.914 1.00 0.00 ATOM 222 NE ARG 35 2.435 -9.349 10.810 1.00 0.00 ATOM 223 CZ ARG 35 2.454 -10.644 10.509 1.00 0.00 ATOM 224 NH1 ARG 35 2.018 -11.536 11.388 1.00 0.00 ATOM 225 NH2 ARG 35 2.910 -11.042 9.329 1.00 0.00 ATOM 226 O ARG 35 -1.437 -9.079 8.789 1.00 0.00 ATOM 227 C ARG 35 -1.059 -8.160 8.066 1.00 0.00 ATOM 228 N GLY 36 -1.100 -8.218 6.737 1.00 0.00 ATOM 229 CA GLY 36 -1.607 -9.397 6.060 1.00 0.00 ATOM 230 O GLY 36 -3.675 -9.943 4.992 1.00 0.00 ATOM 231 C GLY 36 -2.807 -9.091 5.187 1.00 0.00 ATOM 232 N CYS 37 -2.857 -7.874 4.655 1.00 0.00 ATOM 233 CA CYS 37 -3.963 -7.458 3.798 1.00 0.00 ATOM 234 CB CYS 37 -4.398 -6.032 4.139 1.00 0.00 ATOM 235 SG CYS 37 -5.119 -5.844 5.785 1.00 0.00 ATOM 236 O CYS 37 -2.395 -7.738 2.005 1.00 0.00 ATOM 237 C CYS 37 -3.555 -7.495 2.329 1.00 0.00 ATOM 238 N GLU 38 -4.520 -7.253 1.445 1.00 0.00 ATOM 239 CA GLU 38 -4.262 -7.255 0.009 1.00 0.00 ATOM 240 CB GLU 38 -5.136 -8.299 -0.691 1.00 0.00 ATOM 241 CG GLU 38 -4.808 -9.734 -0.314 1.00 0.00 ATOM 242 CD GLU 38 -5.655 -10.741 -1.070 1.00 0.00 ATOM 243 OE1 GLU 38 -6.508 -10.314 -1.875 1.00 0.00 ATOM 244 OE2 GLU 38 -5.462 -11.956 -0.857 1.00 0.00 ATOM 245 O GLU 38 -5.561 -5.252 -0.254 1.00 0.00 ATOM 246 C GLU 38 -4.568 -5.891 -0.602 1.00 0.00 ATOM 247 N ILE 39 -3.707 -5.449 -1.517 1.00 0.00 ATOM 248 CA ILE 39 -3.888 -4.157 -2.170 1.00 0.00 ATOM 249 CB ILE 39 -3.258 -3.016 -1.349 1.00 0.00 ATOM 250 CG1 ILE 39 -1.762 -3.268 -1.146 1.00 0.00 ATOM 251 CG2 ILE 39 -3.920 -2.913 0.016 1.00 0.00 ATOM 252 CD1 ILE 39 -1.027 -2.106 -0.516 1.00 0.00 ATOM 253 O ILE 39 -2.364 -4.964 -3.842 1.00 0.00 ATOM 254 C ILE 39 -3.237 -4.148 -3.550 1.00 0.00 ATOM 255 N TYR 40 -3.669 -3.217 -4.399 1.00 0.00 ATOM 256 CA TYR 40 -3.120 -3.098 -5.746 1.00 0.00 ATOM 257 CB TYR 40 -4.241 -3.148 -6.787 1.00 0.00 ATOM 258 CG TYR 40 -4.971 -4.470 -6.837 1.00 0.00 ATOM 259 CD1 TYR 40 -6.135 -4.668 -6.104 1.00 0.00 ATOM 260 CD2 TYR 40 -4.495 -5.517 -7.615 1.00 0.00 ATOM 261 CE1 TYR 40 -6.810 -5.873 -6.144 1.00 0.00 ATOM 262 CE2 TYR 40 -5.157 -6.731 -7.666 1.00 0.00 ATOM 263 CZ TYR 40 -6.323 -6.901 -6.922 1.00 0.00 ATOM 264 OH TYR 40 -6.993 -8.103 -6.962 1.00 0.00 ATOM 265 O TYR 40 -2.571 -0.839 -5.143 1.00 0.00 ATOM 266 C TYR 40 -2.372 -1.779 -5.911 1.00 0.00 ATOM 267 N ILE 41 -1.510 -1.718 -6.923 1.00 0.00 ATOM 268 CA ILE 41 -0.727 -0.518 -7.189 1.00 0.00 ATOM 269 CB ILE 41 0.704 -0.866 -7.636 1.00 0.00 ATOM 270 CG1 ILE 41 1.436 -1.631 -6.532 1.00 0.00 ATOM 271 CG2 ILE 41 1.488 0.401 -7.946 1.00 0.00 ATOM 272 CD1 ILE 41 2.758 -2.221 -6.972 1.00 0.00 ATOM 273 O ILE 41 -1.763 -0.205 -9.331 1.00 0.00 ATOM 274 C ILE 41 -1.362 0.321 -8.293 1.00 0.00 ATOM 275 N ARG 42 -1.447 1.627 -8.062 1.00 0.00 ATOM 276 CA ARG 42 -2.031 2.537 -9.041 1.00 0.00 ATOM 277 CB ARG 42 -2.786 3.667 -8.338 1.00 0.00 ATOM 278 CG ARG 42 -3.490 4.626 -9.287 1.00 0.00 ATOM 279 CD ARG 42 -4.333 5.635 -8.524 1.00 0.00 ATOM 280 NE ARG 42 -5.017 6.565 -9.420 1.00 0.00 ATOM 281 CZ ARG 42 -5.785 7.569 -9.010 1.00 0.00 ATOM 282 NH1 ARG 42 -6.367 8.362 -9.897 1.00 0.00 ATOM 283 NH2 ARG 42 -5.970 7.774 -7.713 1.00 0.00 ATOM 284 O ARG 42 -1.059 3.161 -11.147 1.00 0.00 ATOM 285 C ARG 42 -0.952 3.161 -9.922 1.00 0.00 ATOM 286 N LYS 43 0.089 3.693 -9.287 1.00 0.00 ATOM 287 CA LYS 43 1.189 4.318 -10.012 1.00 0.00 ATOM 288 CB LYS 43 0.805 5.732 -10.454 1.00 0.00 ATOM 289 CG LYS 43 1.838 6.406 -11.342 1.00 0.00 ATOM 290 CD LYS 43 1.376 7.790 -11.773 1.00 0.00 ATOM 291 CE LYS 43 2.362 8.423 -12.740 1.00 0.00 ATOM 292 NZ LYS 43 1.944 9.797 -13.138 1.00 0.00 ATOM 293 O LYS 43 2.346 4.741 -7.952 1.00 0.00 ATOM 294 C LYS 43 2.432 4.413 -9.135 1.00 0.00 ATOM 295 N VAL 44 3.591 4.128 -9.720 1.00 0.00 ATOM 296 CA VAL 44 4.848 4.179 -8.983 1.00 0.00 ATOM 297 CB VAL 44 5.226 2.797 -8.416 1.00 0.00 ATOM 298 CG1 VAL 44 5.523 1.822 -9.545 1.00 0.00 ATOM 299 CG2 VAL 44 6.461 2.903 -7.534 1.00 0.00 ATOM 300 O VAL 44 5.930 4.531 -11.100 1.00 0.00 ATOM 301 C VAL 44 5.999 4.637 -9.875 1.00 0.00 ATOM 302 N ALA 45 7.058 5.150 -9.252 1.00 0.00 ATOM 303 CA ALA 45 8.228 5.622 -9.983 1.00 0.00 ATOM 304 CB ALA 45 8.412 7.118 -9.779 1.00 0.00 ATOM 305 O ALA 45 9.611 4.567 -8.330 1.00 0.00 ATOM 306 C ALA 45 9.495 4.916 -9.504 1.00 0.00 ATOM 307 N PRO 46 10.462 4.696 -10.413 1.00 0.00 ATOM 308 CA PRO 46 11.724 4.025 -10.081 1.00 0.00 ATOM 309 CB PRO 46 12.329 3.680 -11.442 1.00 0.00 ATOM 310 CG PRO 46 11.734 4.677 -12.380 1.00 0.00 ATOM 311 CD PRO 46 10.337 4.929 -11.889 1.00 0.00 ATOM 312 O PRO 46 13.575 4.423 -8.607 1.00 0.00 ATOM 313 C PRO 46 12.669 4.915 -9.278 1.00 0.00 ATOM 314 N LEU 47 12.453 6.223 -9.350 1.00 0.00 ATOM 315 CA LEU 47 13.291 7.176 -8.632 1.00 0.00 ATOM 316 CB LEU 47 13.419 8.480 -9.423 1.00 0.00 ATOM 317 CG LEU 47 14.105 8.381 -10.787 1.00 0.00 ATOM 318 CD1 LEU 47 14.030 9.710 -11.523 1.00 0.00 ATOM 319 CD2 LEU 47 15.571 8.008 -10.626 1.00 0.00 ATOM 320 O LEU 47 13.408 7.516 -6.258 1.00 0.00 ATOM 321 C LEU 47 12.700 7.507 -7.264 1.00 0.00 ATOM 322 N GLY 48 11.399 7.780 -7.238 1.00 0.00 ATOM 323 CA GLY 48 10.737 8.108 -5.988 1.00 0.00 ATOM 324 O GLY 48 9.696 10.227 -6.353 1.00 0.00 ATOM 325 C GLY 48 9.542 9.019 -6.193 1.00 0.00 ATOM 326 N ASP 49 8.348 8.434 -6.184 1.00 0.00 ATOM 327 CA ASP 49 7.122 9.198 -6.376 1.00 0.00 ATOM 328 CB ASP 49 6.620 9.053 -7.814 1.00 0.00 ATOM 329 CG ASP 49 7.532 9.726 -8.820 1.00 0.00 ATOM 330 OD1 ASP 49 7.699 10.960 -8.738 1.00 0.00 ATOM 331 OD2 ASP 49 8.080 9.017 -9.692 1.00 0.00 ATOM 332 O ASP 49 6.173 7.690 -4.770 1.00 0.00 ATOM 333 C ASP 49 6.022 8.712 -5.437 1.00 0.00 ATOM 334 N PRO 50 4.897 9.444 -5.373 1.00 0.00 ATOM 335 CA PRO 50 3.770 9.092 -4.519 1.00 0.00 ATOM 336 CB PRO 50 3.060 10.425 -4.274 1.00 0.00 ATOM 337 CG PRO 50 3.373 11.242 -5.481 1.00 0.00 ATOM 338 CD PRO 50 4.748 10.824 -5.922 1.00 0.00 ATOM 339 O PRO 50 2.243 8.382 -6.231 1.00 0.00 ATOM 340 C PRO 50 2.843 8.091 -5.197 1.00 0.00 ATOM 341 N ILE 51 2.732 6.910 -4.601 1.00 0.00 ATOM 342 CA ILE 51 1.891 5.855 -5.143 1.00 0.00 ATOM 343 CB ILE 51 2.626 4.501 -5.161 1.00 0.00 ATOM 344 CG1 ILE 51 3.020 4.091 -3.741 1.00 0.00 ATOM 345 CG2 ILE 51 3.886 4.591 -6.006 1.00 0.00 ATOM 346 CD1 ILE 51 3.567 2.683 -3.643 1.00 0.00 ATOM 347 O ILE 51 0.586 6.054 -3.135 1.00 0.00 ATOM 348 C ILE 51 0.625 5.687 -4.309 1.00 0.00 ATOM 349 N GLN 52 -0.406 5.125 -4.928 1.00 0.00 ATOM 350 CA GLN 52 -1.676 4.903 -4.254 1.00 0.00 ATOM 351 CB GLN 52 -2.796 5.672 -4.955 1.00 0.00 ATOM 352 CG GLN 52 -2.643 7.184 -4.897 1.00 0.00 ATOM 353 CD GLN 52 -3.755 7.911 -5.628 1.00 0.00 ATOM 354 OE1 GLN 52 -4.672 7.287 -6.163 1.00 0.00 ATOM 355 NE2 GLN 52 -3.677 9.236 -5.651 1.00 0.00 ATOM 356 O GLN 52 -1.889 2.739 -5.271 1.00 0.00 ATOM 357 C GLN 52 -2.037 3.424 -4.257 1.00 0.00 ATOM 358 N ILE 53 -2.508 2.933 -3.115 1.00 0.00 ATOM 359 CA ILE 53 -2.888 1.534 -2.984 1.00 0.00 ATOM 360 CB ILE 53 -2.415 0.944 -1.643 1.00 0.00 ATOM 361 CG1 ILE 53 -0.897 1.083 -1.506 1.00 0.00 ATOM 362 CG2 ILE 53 -2.773 -0.533 -1.555 1.00 0.00 ATOM 363 CD1 ILE 53 -0.117 0.375 -2.592 1.00 0.00 ATOM 364 O ILE 53 -5.152 2.207 -2.560 1.00 0.00 ATOM 365 C ILE 53 -4.401 1.366 -3.052 1.00 0.00 ATOM 366 N ASN 54 -4.843 0.274 -3.667 1.00 0.00 ATOM 367 CA ASN 54 -6.266 -0.008 -3.795 1.00 0.00 ATOM 368 CB ASN 54 -6.603 -0.422 -5.229 1.00 0.00 ATOM 369 CG ASN 54 -8.088 -0.649 -5.436 1.00 0.00 ATOM 370 ND2 ASN 54 -8.525 -0.588 -6.688 1.00 0.00 ATOM 371 OD1 ASN 54 -8.831 -0.875 -4.480 1.00 0.00 ATOM 372 O ASN 54 -6.300 -2.293 -3.061 1.00 0.00 ATOM 373 C ASN 54 -6.678 -1.138 -2.861 1.00 0.00 ATOM 374 N VAL 55 -7.452 -0.796 -1.837 1.00 0.00 ATOM 375 CA VAL 55 -7.916 -1.775 -0.865 1.00 0.00 ATOM 376 CB VAL 55 -7.606 -1.330 0.577 1.00 0.00 ATOM 377 CG1 VAL 55 -6.106 -1.184 0.777 1.00 0.00 ATOM 378 CG2 VAL 55 -8.264 0.008 0.874 1.00 0.00 ATOM 379 O VAL 55 -10.073 -1.432 -1.864 1.00 0.00 ATOM 380 C VAL 55 -9.425 -1.979 -0.970 1.00 0.00 ATOM 381 N ARG 56 -9.982 -2.764 -0.055 1.00 0.00 ATOM 382 CA ARG 56 -11.414 -3.043 -0.053 1.00 0.00 ATOM 383 CB ARG 56 -11.807 -3.814 1.207 1.00 0.00 ATOM 384 CG ARG 56 -13.274 -4.213 1.259 1.00 0.00 ATOM 385 CD ARG 56 -13.575 -5.052 2.491 1.00 0.00 ATOM 386 NE ARG 56 -14.985 -5.425 2.566 1.00 0.00 ATOM 387 CZ ARG 56 -15.516 -6.146 3.548 1.00 0.00 ATOM 388 NH1 ARG 56 -16.809 -6.439 3.532 1.00 0.00 ATOM 389 NH2 ARG 56 -14.751 -6.573 4.544 1.00 0.00 ATOM 390 O ARG 56 -12.502 -1.149 0.944 1.00 0.00 ATOM 391 C ARG 56 -12.233 -1.757 -0.091 1.00 0.00 ATOM 392 N GLY 57 -12.623 -1.345 -1.295 1.00 0.00 ATOM 393 CA GLY 57 -13.421 -0.140 -1.477 1.00 0.00 ATOM 394 O GLY 57 -13.470 1.916 -0.241 1.00 0.00 ATOM 395 C GLY 57 -12.777 1.072 -0.805 1.00 0.00 ATOM 396 N TYR 58 -11.454 1.155 -0.874 1.00 0.00 ATOM 397 CA TYR 58 -10.731 2.269 -0.270 1.00 0.00 ATOM 398 CB TYR 58 -10.474 1.999 1.215 1.00 0.00 ATOM 399 CG TYR 58 -9.779 3.134 1.932 1.00 0.00 ATOM 400 CD1 TYR 58 -10.476 4.281 2.291 1.00 0.00 ATOM 401 CD2 TYR 58 -8.430 3.056 2.247 1.00 0.00 ATOM 402 CE1 TYR 58 -9.850 5.323 2.947 1.00 0.00 ATOM 403 CE2 TYR 58 -7.785 4.089 2.903 1.00 0.00 ATOM 404 CZ TYR 58 -8.510 5.228 3.251 1.00 0.00 ATOM 405 OH TYR 58 -7.884 6.266 3.906 1.00 0.00 ATOM 406 O TYR 58 -8.627 1.535 -1.165 1.00 0.00 ATOM 407 C TYR 58 -9.384 2.484 -0.953 1.00 0.00 ATOM 408 N GLU 59 -9.092 3.735 -1.296 1.00 0.00 ATOM 409 CA GLU 59 -7.839 4.071 -1.961 1.00 0.00 ATOM 410 CB GLU 59 -8.106 4.878 -3.233 1.00 0.00 ATOM 411 CG GLU 59 -6.853 5.238 -4.014 1.00 0.00 ATOM 412 CD GLU 59 -7.162 5.958 -5.313 1.00 0.00 ATOM 413 OE1 GLU 59 -8.357 6.186 -5.595 1.00 0.00 ATOM 414 OE2 GLU 59 -6.210 6.295 -6.047 1.00 0.00 ATOM 415 O GLU 59 -7.211 6.081 -0.806 1.00 0.00 ATOM 416 C GLU 59 -6.940 4.906 -1.052 1.00 0.00 ATOM 417 N LEU 60 -5.872 4.289 -0.559 1.00 0.00 ATOM 418 CA LEU 60 -4.927 4.977 0.313 1.00 0.00 ATOM 419 CB LEU 60 -4.499 4.066 1.466 1.00 0.00 ATOM 420 CG LEU 60 -5.617 3.560 2.380 1.00 0.00 ATOM 421 CD1 LEU 60 -5.063 2.606 3.427 1.00 0.00 ATOM 422 CD2 LEU 60 -6.290 4.719 3.098 1.00 0.00 ATOM 423 O LEU 60 -3.339 4.768 -1.473 1.00 0.00 ATOM 424 C LEU 60 -3.682 5.386 -0.466 1.00 0.00 ATOM 425 N SER 61 -3.010 6.431 0.004 1.00 0.00 ATOM 426 CA SER 61 -1.803 6.915 -0.656 1.00 0.00 ATOM 427 CB SER 61 -1.860 8.434 -0.828 1.00 0.00 ATOM 428 OG SER 61 -2.888 8.807 -1.730 1.00 0.00 ATOM 429 O SER 61 -0.555 6.688 1.384 1.00 0.00 ATOM 430 C SER 61 -0.557 6.578 0.159 1.00 0.00 ATOM 431 N LEU 62 0.500 6.168 -0.535 1.00 0.00 ATOM 432 CA LEU 62 1.757 5.815 0.119 1.00 0.00 ATOM 433 CB LEU 62 2.006 4.308 0.026 1.00 0.00 ATOM 434 CG LEU 62 0.958 3.406 0.679 1.00 0.00 ATOM 435 CD1 LEU 62 1.216 1.946 0.341 1.00 0.00 ATOM 436 CD2 LEU 62 0.988 3.557 2.193 1.00 0.00 ATOM 437 O LEU 62 2.802 7.085 -1.633 1.00 0.00 ATOM 438 C LEU 62 2.930 6.536 -0.539 1.00 0.00 ATOM 439 N ARG 63 4.077 6.523 0.134 1.00 0.00 ATOM 440 CA ARG 63 5.273 7.183 -0.380 1.00 0.00 ATOM 441 CB ARG 63 5.682 8.340 0.534 1.00 0.00 ATOM 442 CG ARG 63 4.690 9.492 0.559 1.00 0.00 ATOM 443 CD ARG 63 5.164 10.611 1.471 1.00 0.00 ATOM 444 NE ARG 63 4.223 11.727 1.505 1.00 0.00 ATOM 445 CZ ARG 63 4.369 12.805 2.267 1.00 0.00 ATOM 446 NH1 ARG 63 3.461 13.771 2.231 1.00 0.00 ATOM 447 NH2 ARG 63 5.423 12.914 3.065 1.00 0.00 ATOM 448 O ARG 63 6.671 5.421 0.459 1.00 0.00 ATOM 449 C ARG 63 6.440 6.203 -0.462 1.00 0.00 ATOM 450 N LYS 64 7.175 6.257 -1.569 1.00 0.00 ATOM 451 CA LYS 64 8.318 5.372 -1.778 1.00 0.00 ATOM 452 CB LYS 64 9.176 5.869 -2.943 1.00 0.00 ATOM 453 CG LYS 64 10.390 5.002 -3.234 1.00 0.00 ATOM 454 CD LYS 64 11.154 5.512 -4.446 1.00 0.00 ATOM 455 CE LYS 64 12.350 4.626 -4.756 1.00 0.00 ATOM 456 NZ LYS 64 13.124 5.127 -5.926 1.00 0.00 ATOM 457 O LYS 64 9.854 4.296 -0.277 1.00 0.00 ATOM 458 C LYS 64 9.202 5.307 -0.534 1.00 0.00 ATOM 459 N SER 65 9.218 6.393 0.235 1.00 0.00 ATOM 460 CA SER 65 10.016 6.450 1.452 1.00 0.00 ATOM 461 CB SER 65 10.348 7.901 1.808 1.00 0.00 ATOM 462 OG SER 65 9.176 8.629 2.127 1.00 0.00 ATOM 463 O SER 65 9.849 5.252 3.528 1.00 0.00 ATOM 464 C SER 65 9.254 5.830 2.617 1.00 0.00 ATOM 465 N ALA 66 7.931 5.955 2.580 1.00 0.00 ATOM 466 CA ALA 66 7.079 5.402 3.624 1.00 0.00 ATOM 467 CB ALA 66 5.649 5.888 3.455 1.00 0.00 ATOM 468 O ALA 66 7.035 3.207 4.599 1.00 0.00 ATOM 469 C ALA 66 7.081 3.877 3.568 1.00 0.00 ATOM 470 N ALA 67 7.137 3.336 2.354 1.00 0.00 ATOM 471 CA ALA 67 7.147 1.889 2.160 1.00 0.00 ATOM 472 CB ALA 67 7.141 1.553 0.677 1.00 0.00 ATOM 473 O ALA 67 8.397 0.076 3.118 1.00 0.00 ATOM 474 C ALA 67 8.390 1.261 2.788 1.00 0.00 ATOM 475 N GLU 68 9.439 2.062 2.947 1.00 0.00 ATOM 476 CA GLU 68 10.687 1.584 3.531 1.00 0.00 ATOM 477 CB GLU 68 11.680 2.737 3.692 1.00 0.00 ATOM 478 CG GLU 68 12.247 3.257 2.381 1.00 0.00 ATOM 479 CD GLU 68 13.151 4.458 2.575 1.00 0.00 ATOM 480 OE1 GLU 68 13.279 4.927 3.724 1.00 0.00 ATOM 481 OE2 GLU 68 13.732 4.930 1.574 1.00 0.00 ATOM 482 O GLU 68 11.140 0.018 5.294 1.00 0.00 ATOM 483 C GLU 68 10.454 0.965 4.905 1.00 0.00 ATOM 484 N MET 69 9.482 1.500 5.640 1.00 0.00 ATOM 485 CA MET 69 9.166 0.999 6.973 1.00 0.00 ATOM 486 CB MET 69 8.470 2.080 7.801 1.00 0.00 ATOM 487 CG MET 69 9.365 3.254 8.166 1.00 0.00 ATOM 488 SD MET 69 8.487 4.546 9.064 1.00 0.00 ATOM 489 CE MET 69 8.120 3.703 10.601 1.00 0.00 ATOM 490 O MET 69 8.594 -1.302 7.344 1.00 0.00 ATOM 491 C MET 69 8.239 -0.211 6.902 1.00 0.00 ATOM 492 N ILE 70 7.052 -0.011 6.339 1.00 0.00 ATOM 493 CA ILE 70 6.076 -1.086 6.219 1.00 0.00 ATOM 494 CB ILE 70 4.738 -0.571 5.657 1.00 0.00 ATOM 495 CG1 ILE 70 4.092 0.414 6.631 1.00 0.00 ATOM 496 CG2 ILE 70 3.776 -1.729 5.431 1.00 0.00 ATOM 497 CD1 ILE 70 2.910 1.160 6.051 1.00 0.00 ATOM 498 O ILE 70 7.258 -1.907 4.299 1.00 0.00 ATOM 499 C ILE 70 6.577 -2.183 5.287 1.00 0.00 ATOM 500 N GLU 71 6.239 -3.426 5.610 1.00 0.00 ATOM 501 CA GLU 71 6.659 -4.567 4.804 1.00 0.00 ATOM 502 CB GLU 71 6.896 -5.791 5.691 1.00 0.00 ATOM 503 CG GLU 71 7.997 -5.607 6.722 1.00 0.00 ATOM 504 CD GLU 71 8.229 -6.851 7.555 1.00 0.00 ATOM 505 OE1 GLU 71 7.497 -7.843 7.357 1.00 0.00 ATOM 506 OE2 GLU 71 9.144 -6.836 8.406 1.00 0.00 ATOM 507 O GLU 71 4.411 -4.643 3.965 1.00 0.00 ATOM 508 C GLU 71 5.594 -4.923 3.772 1.00 0.00 ATOM 509 N VAL 72 6.021 -5.545 2.679 1.00 0.00 ATOM 510 CA VAL 72 5.102 -5.937 1.615 1.00 0.00 ATOM 511 CB VAL 72 5.286 -5.064 0.360 1.00 0.00 ATOM 512 CG1 VAL 72 4.961 -3.610 0.670 1.00 0.00 ATOM 513 CG2 VAL 72 6.721 -5.141 -0.137 1.00 0.00 ATOM 514 O VAL 72 6.444 -7.899 1.272 1.00 0.00 ATOM 515 C VAL 72 5.327 -7.388 1.204 1.00 0.00 ATOM 516 N GLU 73 4.255 -8.046 0.775 1.00 0.00 ATOM 517 CA GLU 73 4.331 -9.437 0.348 1.00 0.00 ATOM 518 CB GLU 73 3.718 -10.358 1.405 1.00 0.00 ATOM 519 CG GLU 73 4.434 -10.324 2.746 1.00 0.00 ATOM 520 CD GLU 73 3.737 -11.164 3.799 1.00 0.00 ATOM 521 OE1 GLU 73 2.671 -11.738 3.491 1.00 0.00 ATOM 522 OE2 GLU 73 4.255 -11.246 4.932 1.00 0.00 ATOM 523 O GLU 73 2.358 -9.481 -1.017 1.00 0.00 ATOM 524 C GLU 73 3.577 -9.642 -0.961 1.00 0.00 TER END