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 4 Wed Jul 9 12:17:03 2008 MODEL 4 PARENT N/A ATOM 2 N SER 3 9.945 -4.047 -0.969 1.00 0.00 ATOM 3 CA SER 3 9.509 -2.804 -0.311 1.00 0.00 ATOM 4 CB SER 3 10.700 -1.867 -0.096 1.00 0.00 ATOM 5 OG SER 3 11.213 -1.400 -1.332 1.00 0.00 ATOM 6 O SER 3 8.690 -2.427 -2.479 1.00 0.00 ATOM 7 C SER 3 8.493 -2.199 -1.269 1.00 0.00 ATOM 8 N LEU 4 7.541 -1.394 -0.828 1.00 0.00 ATOM 9 CA LEU 4 6.581 -0.780 -1.742 1.00 0.00 ATOM 10 CB LEU 4 5.567 0.063 -0.967 1.00 0.00 ATOM 11 CG LEU 4 4.585 -0.703 -0.079 1.00 0.00 ATOM 12 CD1 LEU 4 3.751 0.256 0.755 1.00 0.00 ATOM 13 CD2 LEU 4 3.639 -1.544 -0.924 1.00 0.00 ATOM 14 O LEU 4 6.640 0.315 -3.864 1.00 0.00 ATOM 15 C LEU 4 7.215 0.145 -2.779 1.00 0.00 ATOM 16 N ARG 5 8.360 0.739 -2.488 1.00 0.00 ATOM 17 CA ARG 5 9.084 1.652 -3.352 1.00 0.00 ATOM 18 CB ARG 5 10.130 2.432 -2.551 1.00 0.00 ATOM 19 CG ARG 5 11.296 1.588 -2.065 1.00 0.00 ATOM 20 CD ARG 5 12.246 2.404 -1.204 1.00 0.00 ATOM 21 NE ARG 5 13.336 1.591 -0.671 1.00 0.00 ATOM 22 CZ ARG 5 14.313 2.061 0.097 1.00 0.00 ATOM 23 NH1 ARG 5 15.262 1.246 0.537 1.00 0.00 ATOM 24 NH2 ARG 5 14.337 3.346 0.426 1.00 0.00 ATOM 25 O ARG 5 10.335 1.594 -5.412 1.00 0.00 ATOM 26 C ARG 5 9.827 0.952 -4.488 1.00 0.00 ATOM 27 N ASP 6 9.867 -0.371 -4.453 1.00 0.00 ATOM 28 CA ASP 6 10.503 -1.212 -5.438 1.00 0.00 ATOM 29 CB ASP 6 11.118 -2.445 -4.772 1.00 0.00 ATOM 30 CG ASP 6 12.344 -2.110 -3.946 1.00 0.00 ATOM 31 OD1 ASP 6 12.882 -0.994 -4.105 1.00 0.00 ATOM 32 OD2 ASP 6 12.766 -2.963 -3.138 1.00 0.00 ATOM 33 O ASP 6 9.950 -2.221 -7.512 1.00 0.00 ATOM 34 C ASP 6 9.511 -1.695 -6.487 1.00 0.00 ATOM 35 N ALA 7 8.208 -1.495 -6.261 1.00 0.00 ATOM 36 CA ALA 7 7.242 -1.890 -7.288 1.00 0.00 ATOM 37 CB ALA 7 5.831 -1.872 -6.721 1.00 0.00 ATOM 38 O ALA 7 7.540 0.305 -8.258 1.00 0.00 ATOM 39 C ALA 7 7.343 -0.900 -8.447 1.00 0.00 ATOM 40 N LYS 8 7.212 -1.411 -9.664 1.00 0.00 ATOM 41 CA LYS 8 7.311 -0.613 -10.870 1.00 0.00 ATOM 42 CB LYS 8 7.493 -1.512 -12.095 1.00 0.00 ATOM 43 CG LYS 8 8.825 -2.243 -12.136 1.00 0.00 ATOM 44 CD LYS 8 8.956 -3.081 -13.397 1.00 0.00 ATOM 45 CE LYS 8 10.262 -3.858 -13.411 1.00 0.00 ATOM 46 NZ LYS 8 10.402 -4.687 -14.641 1.00 0.00 ATOM 47 O LYS 8 4.964 -0.133 -10.941 1.00 0.00 ATOM 48 C LYS 8 6.109 0.258 -11.170 1.00 0.00 ATOM 49 N CYS 9 6.363 1.439 -11.729 1.00 0.00 ATOM 50 CA CYS 9 5.266 2.337 -12.110 1.00 0.00 ATOM 51 CB CYS 9 5.815 3.613 -12.749 1.00 0.00 ATOM 52 SG CYS 9 4.551 4.818 -13.220 1.00 0.00 ATOM 53 O CYS 9 4.937 0.822 -13.907 1.00 0.00 ATOM 54 C CYS 9 4.390 1.591 -13.109 1.00 0.00 ATOM 55 N GLY 10 3.073 1.752 -13.046 1.00 0.00 ATOM 56 CA GLY 10 2.192 1.041 -13.969 1.00 0.00 ATOM 57 O GLY 10 0.280 1.733 -12.693 1.00 0.00 ATOM 58 C GLY 10 0.771 0.890 -13.447 1.00 0.00 ATOM 59 N GLN 11 -1.342 -3.075 -8.719 1.00 0.00 ATOM 60 CA GLN 11 -0.802 -4.385 -8.409 1.00 0.00 ATOM 61 CB GLN 11 0.718 -4.312 -8.244 1.00 0.00 ATOM 62 CG GLN 11 1.383 -5.660 -8.018 1.00 0.00 ATOM 63 CD GLN 11 2.896 -5.565 -7.985 1.00 0.00 ATOM 64 OE1 GLN 11 3.461 -4.475 -8.078 1.00 0.00 ATOM 65 NE2 GLN 11 3.556 -6.708 -7.850 1.00 0.00 ATOM 66 O GLN 11 -1.354 -4.287 -6.064 1.00 0.00 ATOM 67 C GLN 11 -1.389 -4.942 -7.110 1.00 0.00 ATOM 68 N THR 12 -1.869 -6.175 -7.198 1.00 0.00 ATOM 69 CA THR 12 -2.434 -6.876 -6.057 1.00 0.00 ATOM 70 CB THR 12 -3.349 -8.033 -6.503 1.00 0.00 ATOM 71 CG2 THR 12 -3.927 -8.749 -5.293 1.00 0.00 ATOM 72 OG1 THR 12 -4.425 -7.516 -7.295 1.00 0.00 ATOM 73 O THR 12 -0.392 -8.145 -5.686 1.00 0.00 ATOM 74 C THR 12 -1.302 -7.447 -5.214 1.00 0.00 ATOM 75 N VAL 13 -1.262 -7.049 -3.937 1.00 0.00 ATOM 76 CA VAL 13 -0.226 -7.518 -3.033 1.00 0.00 ATOM 77 CB VAL 13 0.825 -6.425 -2.762 1.00 0.00 ATOM 78 CG1 VAL 13 1.522 -6.026 -4.054 1.00 0.00 ATOM 79 CG2 VAL 13 0.167 -5.189 -2.170 1.00 0.00 ATOM 80 O VAL 13 -1.918 -7.646 -1.308 1.00 0.00 ATOM 81 C VAL 13 -0.786 -7.942 -1.669 1.00 0.00 ATOM 82 N LYS 14 0.061 -8.631 -0.884 1.00 0.00 ATOM 83 CA LYS 14 -0.295 -8.929 0.495 1.00 0.00 ATOM 84 CB LYS 14 -0.224 -10.435 0.753 1.00 0.00 ATOM 85 CG LYS 14 -1.225 -11.250 -0.051 1.00 0.00 ATOM 86 CD LYS 14 -1.142 -12.727 0.300 1.00 0.00 ATOM 87 CE LYS 14 -2.133 -13.544 -0.514 1.00 0.00 ATOM 88 NZ LYS 14 -2.126 -14.978 -0.119 1.00 0.00 ATOM 89 O LYS 14 1.929 -8.347 1.262 1.00 0.00 ATOM 90 C LYS 14 0.716 -8.186 1.395 1.00 0.00 ATOM 91 N VAL 15 0.212 -7.368 2.299 1.00 0.00 ATOM 92 CA VAL 15 1.053 -6.613 3.229 1.00 0.00 ATOM 93 CB VAL 15 0.226 -5.606 4.049 1.00 0.00 ATOM 94 CG1 VAL 15 1.099 -4.915 5.085 1.00 0.00 ATOM 95 CG2 VAL 15 -0.372 -4.544 3.139 1.00 0.00 ATOM 96 O VAL 15 1.069 -8.481 4.732 1.00 0.00 ATOM 97 C VAL 15 1.728 -7.589 4.187 1.00 0.00 ATOM 98 N VAL 16 3.033 -7.451 4.378 1.00 0.00 ATOM 99 CA VAL 16 3.719 -8.361 5.310 1.00 0.00 ATOM 100 CB VAL 16 4.869 -9.115 4.619 1.00 0.00 ATOM 101 CG1 VAL 16 5.621 -9.977 5.623 1.00 0.00 ATOM 102 CG2 VAL 16 4.330 -10.018 3.519 1.00 0.00 ATOM 103 O VAL 16 4.273 -8.086 7.630 1.00 0.00 ATOM 104 C VAL 16 4.311 -7.597 6.486 1.00 0.00 ATOM 105 N LYS 17 4.942 -6.439 6.222 1.00 0.00 ATOM 106 CA LYS 17 5.587 -5.698 7.302 1.00 0.00 ATOM 107 CB LYS 17 7.096 -5.946 7.294 1.00 0.00 ATOM 108 CG LYS 17 7.494 -7.371 7.642 1.00 0.00 ATOM 109 CD LYS 17 9.005 -7.524 7.704 1.00 0.00 ATOM 110 CE LYS 17 9.401 -8.949 8.054 1.00 0.00 ATOM 111 NZ LYS 17 10.880 -9.120 8.091 1.00 0.00 ATOM 112 O LYS 17 5.438 -3.661 6.109 1.00 0.00 ATOM 113 C LYS 17 5.387 -4.188 7.210 1.00 0.00 ATOM 114 N LEU 18 5.200 -3.544 8.346 1.00 0.00 ATOM 115 CA LEU 18 5.100 -2.089 8.457 1.00 0.00 ATOM 116 CB LEU 18 3.716 -1.686 8.970 1.00 0.00 ATOM 117 CG LEU 18 2.528 -2.063 8.084 1.00 0.00 ATOM 118 CD1 LEU 18 1.215 -1.727 8.772 1.00 0.00 ATOM 119 CD2 LEU 18 2.580 -1.308 6.765 1.00 0.00 ATOM 120 O LEU 18 6.057 -2.039 10.644 1.00 0.00 ATOM 121 C LEU 18 6.205 -1.701 9.455 1.00 0.00 ATOM 122 N HIS 19 7.316 -1.142 8.997 1.00 0.00 ATOM 123 CA HIS 19 8.448 -0.849 9.889 1.00 0.00 ATOM 124 CB HIS 19 9.696 -0.505 9.074 1.00 0.00 ATOM 125 CG HIS 19 10.181 -1.625 8.207 1.00 0.00 ATOM 126 CD2 HIS 19 10.274 -1.862 6.774 1.00 0.00 ATOM 127 ND1 HIS 19 10.696 -2.795 8.721 1.00 0.00 ATOM 128 CE1 HIS 19 11.043 -3.605 7.704 1.00 0.00 ATOM 129 NE2 HIS 19 10.793 -3.051 6.533 1.00 0.00 ATOM 130 O HIS 19 7.121 0.907 10.766 1.00 0.00 ATOM 131 C HIS 19 8.191 0.319 10.821 1.00 0.00 ATOM 132 N GLY 20 5.306 5.468 13.503 1.00 0.00 ATOM 133 CA GLY 20 5.546 6.714 14.221 1.00 0.00 ATOM 134 O GLY 20 4.780 8.978 14.388 1.00 0.00 ATOM 135 C GLY 20 4.715 7.902 13.783 1.00 0.00 ATOM 136 N THR 21 3.966 7.767 12.707 1.00 0.00 ATOM 137 CA THR 21 3.048 8.824 12.238 1.00 0.00 ATOM 138 CB THR 21 3.098 8.978 10.707 1.00 0.00 ATOM 139 CG2 THR 21 2.152 10.078 10.250 1.00 0.00 ATOM 140 OG1 THR 21 4.430 9.315 10.301 1.00 0.00 ATOM 141 O THR 21 1.054 7.494 12.073 1.00 0.00 ATOM 142 C THR 21 1.670 8.350 12.704 1.00 0.00 ATOM 143 N GLY 22 1.223 8.806 13.858 1.00 0.00 ATOM 144 CA GLY 22 -0.019 8.360 14.466 1.00 0.00 ATOM 145 O GLY 22 -2.014 7.510 13.515 1.00 0.00 ATOM 146 C GLY 22 -1.222 8.477 13.557 1.00 0.00 ATOM 147 N ALA 23 -1.387 9.590 12.839 1.00 0.00 ATOM 148 CA ALA 23 -2.523 9.665 11.925 1.00 0.00 ATOM 149 CB ALA 23 -2.547 11.011 11.217 1.00 0.00 ATOM 150 O ALA 23 -3.530 8.024 10.502 1.00 0.00 ATOM 151 C ALA 23 -2.494 8.587 10.845 1.00 0.00 ATOM 152 N LEU 24 -1.334 8.375 10.218 1.00 0.00 ATOM 153 CA LEU 24 -1.244 7.381 9.152 1.00 0.00 ATOM 154 CB LEU 24 0.115 7.467 8.453 1.00 0.00 ATOM 155 CG LEU 24 0.367 8.721 7.614 1.00 0.00 ATOM 156 CD1 LEU 24 1.809 8.761 7.127 1.00 0.00 ATOM 157 CD2 LEU 24 -0.545 8.745 6.398 1.00 0.00 ATOM 158 O LEU 24 -2.086 5.138 9.011 1.00 0.00 ATOM 159 C LEU 24 -1.396 5.951 9.640 1.00 0.00 ATOM 160 N LYS 25 -0.770 5.601 10.774 1.00 0.00 ATOM 161 CA LYS 25 -0.887 4.239 11.306 1.00 0.00 ATOM 162 CB LYS 25 0.023 4.059 12.523 1.00 0.00 ATOM 163 CG LYS 25 0.014 2.654 13.102 1.00 0.00 ATOM 164 CD LYS 25 1.005 2.521 14.246 1.00 0.00 ATOM 165 CE LYS 25 0.977 1.124 14.842 1.00 0.00 ATOM 166 NZ LYS 25 1.930 0.985 15.979 1.00 0.00 ATOM 167 O LYS 25 -2.855 2.918 11.456 1.00 0.00 ATOM 168 C LYS 25 -2.338 3.996 11.719 1.00 0.00 ATOM 169 N ARG 26 -3.040 5.012 12.240 1.00 0.00 ATOM 170 CA ARG 26 -4.459 4.879 12.562 1.00 0.00 ATOM 171 CB ARG 26 -4.963 6.129 13.290 1.00 0.00 ATOM 172 CG ARG 26 -4.441 6.272 14.710 1.00 0.00 ATOM 173 CD ARG 26 -4.914 7.569 15.344 1.00 0.00 ATOM 174 NE ARG 26 -4.418 7.725 16.709 1.00 0.00 ATOM 175 CZ ARG 26 -4.620 8.804 17.459 1.00 0.00 ATOM 176 NH1 ARG 26 -4.130 8.856 18.690 1.00 0.00 ATOM 177 NH2 ARG 26 -5.310 9.827 16.977 1.00 0.00 ATOM 178 O ARG 26 -6.172 3.838 11.236 1.00 0.00 ATOM 179 C ARG 26 -5.289 4.698 11.291 1.00 0.00 ATOM 180 N ARG 27 -4.997 5.440 10.222 1.00 0.00 ATOM 181 CA ARG 27 -5.713 5.258 8.949 1.00 0.00 ATOM 182 CB ARG 27 -5.241 6.286 7.917 1.00 0.00 ATOM 183 CG ARG 27 -5.690 7.708 8.207 1.00 0.00 ATOM 184 CD ARG 27 -5.127 8.684 7.187 1.00 0.00 ATOM 185 NE ARG 27 -5.527 10.061 7.468 1.00 0.00 ATOM 186 CZ ARG 27 -5.112 11.115 6.773 1.00 0.00 ATOM 187 NH1 ARG 27 -5.529 12.331 7.102 1.00 0.00 ATOM 188 NH2 ARG 27 -4.282 10.953 5.753 1.00 0.00 ATOM 189 O ARG 27 -6.351 3.246 7.767 1.00 0.00 ATOM 190 C ARG 27 -5.476 3.870 8.369 1.00 0.00 ATOM 191 N ILE 28 -4.233 3.372 8.492 1.00 0.00 ATOM 192 CA ILE 28 -3.962 2.022 7.974 1.00 0.00 ATOM 193 CB ILE 28 -2.466 1.669 8.068 1.00 0.00 ATOM 194 CG1 ILE 28 -1.651 2.545 7.115 1.00 0.00 ATOM 195 CG2 ILE 28 -2.237 0.213 7.700 1.00 0.00 ATOM 196 CD1 ILE 28 -0.157 2.455 7.330 1.00 0.00 ATOM 197 O ILE 28 -5.375 0.109 8.198 1.00 0.00 ATOM 198 C ILE 28 -4.753 1.003 8.785 1.00 0.00 ATOM 199 N MET 29 -4.774 1.159 10.119 1.00 0.00 ATOM 200 CA MET 29 -5.571 0.257 10.941 1.00 0.00 ATOM 201 CB MET 29 -5.491 0.665 12.415 1.00 0.00 ATOM 202 CG MET 29 -4.130 0.434 13.049 1.00 0.00 ATOM 203 SD MET 29 -4.039 1.047 14.743 1.00 0.00 ATOM 204 CE MET 29 -5.140 -0.093 15.577 1.00 0.00 ATOM 205 O MET 29 -7.613 -0.755 10.302 1.00 0.00 ATOM 206 C MET 29 -7.037 0.300 10.499 1.00 0.00 ATOM 207 N ASP 30 -7.636 1.481 10.413 1.00 0.00 ATOM 208 CA ASP 30 -9.042 1.606 10.079 1.00 0.00 ATOM 209 CB ASP 30 -9.470 3.075 10.105 1.00 0.00 ATOM 210 CG ASP 30 -9.568 3.628 11.514 1.00 0.00 ATOM 211 OD1 ASP 30 -9.535 2.824 12.470 1.00 0.00 ATOM 212 OD2 ASP 30 -9.679 4.863 11.661 1.00 0.00 ATOM 213 O ASP 30 -10.480 0.515 8.522 1.00 0.00 ATOM 214 C ASP 30 -9.399 1.074 8.697 1.00 0.00 ATOM 215 N MET 31 -8.486 1.123 7.744 1.00 0.00 ATOM 216 CA MET 31 -8.725 0.615 6.400 1.00 0.00 ATOM 217 CB MET 31 -7.896 1.393 5.377 1.00 0.00 ATOM 218 CG MET 31 -8.243 2.872 5.293 1.00 0.00 ATOM 219 SD MET 31 -7.196 3.767 4.129 1.00 0.00 ATOM 220 CE MET 31 -7.766 3.091 2.572 1.00 0.00 ATOM 221 O MET 31 -8.446 -1.471 5.224 1.00 0.00 ATOM 222 C MET 31 -8.349 -0.853 6.291 1.00 0.00 ATOM 223 N GLY 32 -7.841 -1.422 7.388 1.00 0.00 ATOM 224 CA GLY 32 -7.465 -2.837 7.371 1.00 0.00 ATOM 225 O GLY 32 -5.910 -4.200 6.212 1.00 0.00 ATOM 226 C GLY 32 -6.156 -3.080 6.645 1.00 0.00 ATOM 227 N ILE 33 -5.266 -2.092 6.555 1.00 0.00 ATOM 228 CA ILE 33 -3.964 -2.290 5.921 1.00 0.00 ATOM 229 CB ILE 33 -3.430 -0.984 5.304 1.00 0.00 ATOM 230 CG1 ILE 33 -4.426 -0.434 4.279 1.00 0.00 ATOM 231 CG2 ILE 33 -2.102 -1.229 4.606 1.00 0.00 ATOM 232 CD1 ILE 33 -4.115 0.975 3.824 1.00 0.00 ATOM 233 O ILE 33 -2.258 -1.994 7.622 1.00 0.00 ATOM 234 C ILE 33 -2.984 -2.777 6.985 1.00 0.00 ATOM 235 N THR 34 -3.063 -4.068 7.291 1.00 0.00 ATOM 236 CA THR 34 -2.308 -4.709 8.354 1.00 0.00 ATOM 237 CB THR 34 -3.223 -5.149 9.511 1.00 0.00 ATOM 238 CG2 THR 34 -4.023 -3.967 10.038 1.00 0.00 ATOM 239 OG1 THR 34 -4.133 -6.155 9.047 1.00 0.00 ATOM 240 O THR 34 -1.868 -6.449 6.750 1.00 0.00 ATOM 241 C THR 34 -1.589 -5.942 7.839 1.00 0.00 ATOM 242 N ARG 35 -0.709 -6.514 8.651 1.00 0.00 ATOM 243 CA ARG 35 0.039 -7.691 8.242 1.00 0.00 ATOM 244 CB ARG 35 0.778 -8.297 9.436 1.00 0.00 ATOM 245 CG ARG 35 1.821 -9.337 9.059 1.00 0.00 ATOM 246 CD ARG 35 2.587 -9.820 10.279 1.00 0.00 ATOM 247 NE ARG 35 1.802 -10.753 11.084 1.00 0.00 ATOM 248 CZ ARG 35 2.198 -11.247 12.253 1.00 0.00 ATOM 249 NH1 ARG 35 1.417 -12.091 12.914 1.00 0.00 ATOM 250 NH2 ARG 35 3.373 -10.898 12.756 1.00 0.00 ATOM 251 O ARG 35 -2.019 -8.931 8.252 1.00 0.00 ATOM 252 C ARG 35 -0.955 -8.686 7.688 1.00 0.00 ATOM 253 N GLY 36 -0.600 -9.310 6.575 1.00 0.00 ATOM 254 CA GLY 36 -1.345 -10.320 5.857 1.00 0.00 ATOM 255 O GLY 36 -3.372 -10.699 4.620 1.00 0.00 ATOM 256 C GLY 36 -2.634 -9.872 5.182 1.00 0.00 ATOM 257 N CYS 37 -2.924 -8.591 5.113 1.00 0.00 ATOM 258 CA CYS 37 -4.070 -8.059 4.399 1.00 0.00 ATOM 259 CB CYS 37 -4.418 -6.660 4.911 1.00 0.00 ATOM 260 SG CYS 37 -5.857 -5.909 4.116 1.00 0.00 ATOM 261 O CYS 37 -2.684 -7.558 2.489 1.00 0.00 ATOM 262 C CYS 37 -3.783 -7.960 2.899 1.00 0.00 ATOM 263 N GLU 38 -4.807 -8.200 2.089 1.00 0.00 ATOM 264 CA GLU 38 -4.691 -8.067 0.638 1.00 0.00 ATOM 265 CB GLU 38 -5.534 -9.131 -0.068 1.00 0.00 ATOM 266 CG GLU 38 -5.480 -9.061 -1.585 1.00 0.00 ATOM 267 CD GLU 38 -6.337 -10.120 -2.247 1.00 0.00 ATOM 268 OE1 GLU 38 -6.978 -10.909 -1.518 1.00 0.00 ATOM 269 OE2 GLU 38 -6.372 -10.163 -3.495 1.00 0.00 ATOM 270 O GLU 38 -6.227 -6.219 0.539 1.00 0.00 ATOM 271 C GLU 38 -5.164 -6.711 0.167 1.00 0.00 ATOM 272 N ILE 39 -4.291 -6.004 -0.555 1.00 0.00 ATOM 273 CA ILE 39 -4.614 -4.698 -1.089 1.00 0.00 ATOM 274 CB ILE 39 -4.007 -3.572 -0.230 1.00 0.00 ATOM 275 CG1 ILE 39 -2.482 -3.699 -0.183 1.00 0.00 ATOM 276 CG2 ILE 39 -4.541 -3.641 1.192 1.00 0.00 ATOM 277 CD1 ILE 39 -1.792 -2.515 0.458 1.00 0.00 ATOM 278 O ILE 39 -3.292 -5.423 -2.974 1.00 0.00 ATOM 279 C ILE 39 -4.057 -4.572 -2.514 1.00 0.00 ATOM 280 N TYR 40 -4.440 -3.482 -3.170 1.00 0.00 ATOM 281 CA TYR 40 -3.882 -3.184 -4.488 1.00 0.00 ATOM 282 CB TYR 40 -5.002 -3.028 -5.520 1.00 0.00 ATOM 283 CG TYR 40 -5.792 -4.292 -5.764 1.00 0.00 ATOM 284 CD1 TYR 40 -6.940 -4.566 -5.030 1.00 0.00 ATOM 285 CD2 TYR 40 -5.388 -5.210 -6.726 1.00 0.00 ATOM 286 CE1 TYR 40 -7.669 -5.720 -5.246 1.00 0.00 ATOM 287 CE2 TYR 40 -6.105 -6.368 -6.955 1.00 0.00 ATOM 288 CZ TYR 40 -7.253 -6.619 -6.204 1.00 0.00 ATOM 289 OH TYR 40 -7.977 -7.768 -6.421 1.00 0.00 ATOM 290 O TYR 40 -3.484 -0.992 -3.570 1.00 0.00 ATOM 291 C TYR 40 -3.104 -1.880 -4.343 1.00 0.00 ATOM 292 N ILE 41 -1.950 -1.788 -5.007 1.00 0.00 ATOM 293 CA ILE 41 -1.126 -0.590 -4.847 1.00 0.00 ATOM 294 CB ILE 41 0.174 -0.897 -4.082 1.00 0.00 ATOM 295 CG1 ILE 41 1.000 -1.945 -4.832 1.00 0.00 ATOM 296 CG2 ILE 41 -0.139 -1.434 -2.693 1.00 0.00 ATOM 297 CD1 ILE 41 2.365 -2.192 -4.230 1.00 0.00 ATOM 298 O ILE 41 -0.528 -0.797 -7.118 1.00 0.00 ATOM 299 C ILE 41 -0.746 -0.018 -6.206 1.00 0.00 ATOM 300 N ARG 42 -0.668 1.297 -6.297 1.00 0.00 ATOM 301 CA ARG 42 -0.298 1.933 -7.556 1.00 0.00 ATOM 302 CB ARG 42 -1.530 2.535 -8.235 1.00 0.00 ATOM 303 CG ARG 42 -2.547 1.506 -8.701 1.00 0.00 ATOM 304 CD ARG 42 -3.720 2.168 -9.403 1.00 0.00 ATOM 305 NE ARG 42 -4.729 1.196 -9.820 1.00 0.00 ATOM 306 CZ ARG 42 -5.866 1.514 -10.430 1.00 0.00 ATOM 307 NH1 ARG 42 -6.723 0.561 -10.770 1.00 0.00 ATOM 308 NH2 ARG 42 -6.141 2.782 -10.698 1.00 0.00 ATOM 309 O ARG 42 0.568 3.762 -6.285 1.00 0.00 ATOM 310 C ARG 42 0.710 3.040 -7.272 1.00 0.00 ATOM 311 N LYS 43 1.744 3.109 -8.096 1.00 0.00 ATOM 312 CA LYS 43 2.786 4.112 -7.932 1.00 0.00 ATOM 313 CB LYS 43 3.988 3.789 -8.822 1.00 0.00 ATOM 314 CG LYS 43 5.158 4.744 -8.657 1.00 0.00 ATOM 315 CD LYS 43 6.348 4.310 -9.497 1.00 0.00 ATOM 316 CE LYS 43 7.531 5.244 -9.302 1.00 0.00 ATOM 317 NZ LYS 43 8.710 4.822 -10.108 1.00 0.00 ATOM 318 O LYS 43 1.512 5.664 -9.266 1.00 0.00 ATOM 319 C LYS 43 2.262 5.495 -8.311 1.00 0.00 ATOM 323 N GLY 48 5.435 11.299 -7.783 1.00 0.00 ATOM 324 CA GLY 48 6.596 11.615 -6.989 1.00 0.00 ATOM 325 O GLY 48 7.490 10.910 -4.904 1.00 0.00 ATOM 326 C GLY 48 7.132 10.576 -6.040 1.00 0.00 ATOM 327 N ASP 49 7.191 9.302 -6.409 1.00 0.00 ATOM 328 CA ASP 49 7.716 8.249 -5.564 1.00 0.00 ATOM 329 CB ASP 49 8.912 8.757 -4.756 1.00 0.00 ATOM 330 CG ASP 49 10.035 9.269 -5.636 1.00 0.00 ATOM 331 OD1 ASP 49 10.395 8.569 -6.607 1.00 0.00 ATOM 332 OD2 ASP 49 10.554 10.370 -5.358 1.00 0.00 ATOM 333 O ASP 49 7.030 6.645 -3.903 1.00 0.00 ATOM 334 C ASP 49 6.746 7.676 -4.544 1.00 0.00 ATOM 335 N PRO 50 5.600 8.328 -4.379 1.00 0.00 ATOM 336 CA PRO 50 4.594 7.867 -3.424 1.00 0.00 ATOM 337 CB PRO 50 3.681 9.079 -3.233 1.00 0.00 ATOM 338 CG PRO 50 3.722 9.789 -4.545 1.00 0.00 ATOM 339 CD PRO 50 5.131 9.650 -5.049 1.00 0.00 ATOM 340 O PRO 50 3.994 6.294 -5.153 1.00 0.00 ATOM 341 C PRO 50 3.838 6.673 -3.993 1.00 0.00 ATOM 342 N ILE 51 3.021 6.033 -3.167 1.00 0.00 ATOM 343 CA ILE 51 2.257 4.869 -3.595 1.00 0.00 ATOM 344 CB ILE 51 2.857 3.566 -3.035 1.00 0.00 ATOM 345 CG1 ILE 51 2.117 2.352 -3.603 1.00 0.00 ATOM 346 CG2 ILE 51 2.742 3.533 -1.518 1.00 0.00 ATOM 347 CD1 ILE 51 2.814 1.035 -3.340 1.00 0.00 ATOM 348 O ILE 51 0.654 5.502 -1.944 1.00 0.00 ATOM 349 C ILE 51 0.833 5.043 -3.071 1.00 0.00 ATOM 350 N GLN 52 -0.160 4.679 -3.867 1.00 0.00 ATOM 351 CA GLN 52 -1.535 4.780 -3.377 1.00 0.00 ATOM 352 CB GLN 52 -2.437 5.411 -4.439 1.00 0.00 ATOM 353 CG GLN 52 -2.099 6.858 -4.762 1.00 0.00 ATOM 354 CD GLN 52 -2.957 7.422 -5.878 1.00 0.00 ATOM 355 OE1 GLN 52 -3.889 6.770 -6.346 1.00 0.00 ATOM 356 NE2 GLN 52 -2.644 8.639 -6.305 1.00 0.00 ATOM 357 O GLN 52 -1.916 2.498 -3.894 1.00 0.00 ATOM 358 C GLN 52 -2.041 3.379 -3.051 1.00 0.00 ATOM 359 N ILE 53 -2.602 3.202 -1.870 1.00 0.00 ATOM 360 CA ILE 53 -3.139 1.888 -1.503 1.00 0.00 ATOM 361 CB ILE 53 -2.790 1.520 -0.050 1.00 0.00 ATOM 362 CG1 ILE 53 -1.273 1.439 0.129 1.00 0.00 ATOM 363 CG2 ILE 53 -3.391 0.172 0.319 1.00 0.00 ATOM 364 CD1 ILE 53 -0.833 1.322 1.573 1.00 0.00 ATOM 365 O ILE 53 -5.283 2.912 -1.168 1.00 0.00 ATOM 366 C ILE 53 -4.657 1.974 -1.668 1.00 0.00 ATOM 367 N ASN 54 -5.212 1.031 -2.415 1.00 0.00 ATOM 368 CA ASN 54 -6.649 0.978 -2.653 1.00 0.00 ATOM 369 CB ASN 54 -6.940 0.809 -4.146 1.00 0.00 ATOM 370 CG ASN 54 -6.449 1.981 -4.972 1.00 0.00 ATOM 371 ND2 ASN 54 -5.489 1.723 -5.852 1.00 0.00 ATOM 372 OD1 ASN 54 -6.929 3.105 -4.819 1.00 0.00 ATOM 373 O ASN 54 -6.761 -1.332 -2.049 1.00 0.00 ATOM 374 C ASN 54 -7.227 -0.209 -1.886 1.00 0.00 ATOM 375 N VAL 55 -8.229 0.015 -1.062 1.00 0.00 ATOM 376 CA VAL 55 -8.894 -0.996 -0.257 1.00 0.00 ATOM 377 CB VAL 55 -8.593 -0.812 1.241 1.00 0.00 ATOM 378 CG1 VAL 55 -9.327 -1.858 2.065 1.00 0.00 ATOM 379 CG2 VAL 55 -7.102 -0.951 1.506 1.00 0.00 ATOM 380 O VAL 55 -10.971 0.202 -0.270 1.00 0.00 ATOM 381 C VAL 55 -10.406 -0.872 -0.483 1.00 0.00 ATOM 382 N ARG 56 -11.031 -1.964 -0.874 1.00 0.00 ATOM 383 CA ARG 56 -12.461 -1.950 -1.150 1.00 0.00 ATOM 384 CB ARG 56 -12.938 -3.339 -1.582 1.00 0.00 ATOM 385 CG ARG 56 -14.395 -3.388 -2.012 1.00 0.00 ATOM 386 CD ARG 56 -14.798 -4.793 -2.432 1.00 0.00 ATOM 387 NE ARG 56 -14.042 -5.255 -3.593 1.00 0.00 ATOM 388 CZ ARG 56 -14.337 -4.941 -4.851 1.00 0.00 ATOM 389 NH1 ARG 56 -13.592 -5.409 -5.843 1.00 0.00 ATOM 390 NH2 ARG 56 -15.377 -4.161 -5.112 1.00 0.00 ATOM 391 O ARG 56 -12.966 -2.095 1.163 1.00 0.00 ATOM 392 C ARG 56 -13.226 -1.540 0.095 1.00 0.00 ATOM 393 N GLY 57 -14.083 -0.540 -0.042 1.00 0.00 ATOM 394 CA GLY 57 -14.909 -0.074 1.047 1.00 0.00 ATOM 395 O GLY 57 -14.884 1.430 2.902 1.00 0.00 ATOM 396 C GLY 57 -14.306 1.026 1.888 1.00 0.00 ATOM 397 N TYR 58 -13.097 1.494 1.562 1.00 0.00 ATOM 398 CA TYR 58 -12.452 2.556 2.337 1.00 0.00 ATOM 399 CB TYR 58 -11.343 1.978 3.218 1.00 0.00 ATOM 400 CG TYR 58 -11.826 0.952 4.217 1.00 0.00 ATOM 401 CD1 TYR 58 -11.718 -0.406 3.951 1.00 0.00 ATOM 402 CD2 TYR 58 -12.390 1.345 5.425 1.00 0.00 ATOM 403 CE1 TYR 58 -12.158 -1.352 4.858 1.00 0.00 ATOM 404 CE2 TYR 58 -12.835 0.414 6.344 1.00 0.00 ATOM 405 CZ TYR 58 -12.714 -0.944 6.051 1.00 0.00 ATOM 406 OH TYR 58 -13.153 -1.883 6.956 1.00 0.00 ATOM 407 O TYR 58 -11.636 3.307 0.211 1.00 0.00 ATOM 408 C TYR 58 -11.837 3.595 1.395 1.00 0.00 ATOM 409 N GLU 59 -8.907 5.688 -0.319 1.00 0.00 ATOM 410 CA GLU 59 -7.529 5.396 -0.673 1.00 0.00 ATOM 411 CB GLU 59 -7.167 6.056 -2.005 1.00 0.00 ATOM 412 CG GLU 59 -7.861 5.443 -3.210 1.00 0.00 ATOM 413 CD GLU 59 -7.517 6.154 -4.505 1.00 0.00 ATOM 414 OE1 GLU 59 -6.780 7.162 -4.450 1.00 0.00 ATOM 415 OE2 GLU 59 -7.985 5.705 -5.572 1.00 0.00 ATOM 416 O GLU 59 -6.830 6.961 1.041 1.00 0.00 ATOM 417 C GLU 59 -6.589 5.928 0.413 1.00 0.00 ATOM 418 N LEU 60 -5.488 5.219 0.625 1.00 0.00 ATOM 419 CA LEU 60 -4.473 5.699 1.576 1.00 0.00 ATOM 420 CB LEU 60 -4.224 4.657 2.668 1.00 0.00 ATOM 421 CG LEU 60 -3.143 4.996 3.696 1.00 0.00 ATOM 422 CD1 LEU 60 -3.539 6.219 4.508 1.00 0.00 ATOM 423 CD2 LEU 60 -2.932 3.836 4.657 1.00 0.00 ATOM 424 O LEU 60 -2.694 5.009 0.092 1.00 0.00 ATOM 425 C LEU 60 -3.218 5.925 0.726 1.00 0.00 ATOM 426 N SER 61 -2.805 7.187 0.663 1.00 0.00 ATOM 427 CA SER 61 -1.618 7.489 -0.157 1.00 0.00 ATOM 428 CB SER 61 -1.799 8.817 -0.895 1.00 0.00 ATOM 429 OG SER 61 -0.624 9.173 -1.603 1.00 0.00 ATOM 430 O SER 61 -0.469 8.208 1.807 1.00 0.00 ATOM 431 C SER 61 -0.399 7.585 0.745 1.00 0.00 ATOM 432 N LEU 62 0.681 6.904 0.374 1.00 0.00 ATOM 433 CA LEU 62 1.875 6.971 1.207 1.00 0.00 ATOM 434 CB LEU 62 2.440 5.569 1.446 1.00 0.00 ATOM 435 CG LEU 62 1.514 4.577 2.152 1.00 0.00 ATOM 436 CD1 LEU 62 2.167 3.207 2.247 1.00 0.00 ATOM 437 CD2 LEU 62 1.192 5.050 3.562 1.00 0.00 ATOM 438 O LEU 62 3.337 7.493 -0.583 1.00 0.00 ATOM 439 C LEU 62 2.954 7.815 0.535 1.00 0.00 ATOM 440 N ARG 63 3.499 8.783 1.253 1.00 0.00 ATOM 441 CA ARG 63 4.658 9.509 0.735 1.00 0.00 ATOM 442 CB ARG 63 5.102 10.588 1.725 1.00 0.00 ATOM 443 CG ARG 63 4.118 11.735 1.877 1.00 0.00 ATOM 444 CD ARG 63 4.574 12.718 2.942 1.00 0.00 ATOM 445 NE ARG 63 4.580 12.118 4.274 1.00 0.00 ATOM 446 CZ ARG 63 5.154 12.669 5.339 1.00 0.00 ATOM 447 NH1 ARG 63 5.109 12.050 6.511 1.00 0.00 ATOM 448 NH2 ARG 63 5.769 13.838 5.230 1.00 0.00 ATOM 449 O ARG 63 5.762 7.393 1.155 1.00 0.00 ATOM 450 C ARG 63 5.768 8.478 0.537 1.00 0.00 ATOM 451 N LYS 64 6.763 8.770 -0.278 1.00 0.00 ATOM 452 CA LYS 64 7.868 7.881 -0.584 1.00 0.00 ATOM 453 CB LYS 64 8.905 8.596 -1.453 1.00 0.00 ATOM 454 CG LYS 64 10.088 7.725 -1.848 1.00 0.00 ATOM 455 CD LYS 64 11.039 8.471 -2.770 1.00 0.00 ATOM 456 CE LYS 64 12.237 7.613 -3.141 1.00 0.00 ATOM 457 NZ LYS 64 13.174 8.330 -4.048 1.00 0.00 ATOM 458 O LYS 64 8.885 6.203 0.754 1.00 0.00 ATOM 459 C LYS 64 8.577 7.395 0.675 1.00 0.00 ATOM 460 N SER 65 8.819 8.235 1.660 1.00 0.00 ATOM 461 CA SER 65 9.473 7.829 2.901 1.00 0.00 ATOM 462 CB SER 65 9.675 9.035 3.820 1.00 0.00 ATOM 463 OG SER 65 8.432 9.560 4.255 1.00 0.00 ATOM 464 O SER 65 9.258 6.032 4.472 1.00 0.00 ATOM 465 C SER 65 8.665 6.794 3.684 1.00 0.00 ATOM 466 N ALA 66 7.348 6.777 3.528 1.00 0.00 ATOM 467 CA ALA 66 6.530 5.768 4.212 1.00 0.00 ATOM 468 CB ALA 66 5.126 6.300 4.459 1.00 0.00 ATOM 469 O ALA 66 6.336 3.391 3.974 1.00 0.00 ATOM 470 C ALA 66 6.398 4.490 3.407 1.00 0.00 ATOM 471 N ALA 67 6.386 4.640 2.082 1.00 0.00 ATOM 472 CA ALA 67 6.397 3.505 1.175 1.00 0.00 ATOM 473 CB ALA 67 6.396 3.979 -0.270 1.00 0.00 ATOM 474 O ALA 67 7.605 1.431 1.335 1.00 0.00 ATOM 475 C ALA 67 7.644 2.661 1.413 1.00 0.00 ATOM 476 N GLU 68 8.794 3.260 1.754 1.00 0.00 ATOM 477 CA GLU 68 9.987 2.506 2.100 1.00 0.00 ATOM 478 CB GLU 68 11.146 3.455 2.418 1.00 0.00 ATOM 479 CG GLU 68 12.466 2.752 2.693 1.00 0.00 ATOM 480 CD GLU 68 13.610 3.723 2.905 1.00 0.00 ATOM 481 OE1 GLU 68 13.374 4.946 2.817 1.00 0.00 ATOM 482 OE2 GLU 68 14.742 3.260 3.160 1.00 0.00 ATOM 483 O GLU 68 10.482 0.608 3.489 1.00 0.00 ATOM 484 C GLU 68 9.772 1.608 3.332 1.00 0.00 ATOM 485 N MET 69 8.865 2.006 4.218 1.00 0.00 ATOM 486 CA MET 69 8.598 1.290 5.457 1.00 0.00 ATOM 487 CB MET 69 8.050 2.244 6.520 1.00 0.00 ATOM 488 CG MET 69 9.014 3.350 6.919 1.00 0.00 ATOM 489 SD MET 69 8.304 4.493 8.119 1.00 0.00 ATOM 490 CE MET 69 8.209 3.445 9.569 1.00 0.00 ATOM 491 O MET 69 7.145 -0.409 6.344 1.00 0.00 ATOM 492 C MET 69 7.580 0.160 5.328 1.00 0.00 ATOM 493 N ILE 70 7.092 -0.126 4.124 1.00 0.00 ATOM 494 CA ILE 70 6.108 -1.211 3.960 1.00 0.00 ATOM 495 CB ILE 70 4.806 -0.699 3.318 1.00 0.00 ATOM 496 CG1 ILE 70 4.166 0.379 4.195 1.00 0.00 ATOM 497 CG2 ILE 70 3.810 -1.839 3.153 1.00 0.00 ATOM 498 CD1 ILE 70 2.991 1.076 3.546 1.00 0.00 ATOM 499 O ILE 70 7.092 -2.024 1.943 1.00 0.00 ATOM 500 C ILE 70 6.666 -2.307 3.072 1.00 0.00 ATOM 501 N GLU 71 6.682 -3.554 3.573 1.00 0.00 ATOM 502 CA GLU 71 7.197 -4.639 2.748 1.00 0.00 ATOM 503 CB GLU 71 8.272 -5.423 3.503 1.00 0.00 ATOM 504 CG GLU 71 9.532 -4.626 3.793 1.00 0.00 ATOM 505 CD GLU 71 10.591 -5.448 4.501 1.00 0.00 ATOM 506 OE1 GLU 71 10.338 -6.642 4.765 1.00 0.00 ATOM 507 OE2 GLU 71 11.674 -4.898 4.792 1.00 0.00 ATOM 508 O GLU 71 5.147 -5.771 3.271 1.00 0.00 ATOM 509 C GLU 71 6.004 -5.548 2.421 1.00 0.00 ATOM 510 N VAL 72 5.896 -5.927 1.156 1.00 0.00 ATOM 511 CA VAL 72 4.783 -6.725 0.681 1.00 0.00 ATOM 512 CB VAL 72 3.832 -5.897 -0.202 1.00 0.00 ATOM 513 CG1 VAL 72 3.052 -4.901 0.643 1.00 0.00 ATOM 514 CG2 VAL 72 4.616 -5.125 -1.252 1.00 0.00 ATOM 515 O VAL 72 6.500 -8.069 -0.344 1.00 0.00 ATOM 516 C VAL 72 5.304 -7.898 -0.144 1.00 0.00 TER END