PFRMAT TS TARGET T0467 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 T0467 model 3 Mon Jun 23 12:54:28 2008 MODEL 3 PARENT N/A ATOM 2 N GLU 10 3.362 4.221 -11.887 1.00 0.00 ATOM 3 CA GLU 10 2.005 4.768 -11.728 1.00 0.00 ATOM 4 CB GLU 10 1.165 4.489 -12.977 1.00 0.00 ATOM 5 CG GLU 10 1.572 5.304 -14.193 1.00 0.00 ATOM 6 CD GLU 10 0.731 4.987 -15.415 1.00 0.00 ATOM 7 OE1 GLU 10 -0.116 4.073 -15.332 1.00 0.00 ATOM 8 OE2 GLU 10 0.921 5.653 -16.455 1.00 0.00 ATOM 9 O GLU 10 1.435 2.940 -10.399 1.00 0.00 ATOM 10 C GLU 10 1.348 4.140 -10.562 1.00 0.00 ATOM 11 N TYR 11 0.649 4.949 -9.761 1.00 0.00 ATOM 12 CA TYR 11 -0.027 4.476 -8.565 1.00 0.00 ATOM 13 CB TYR 11 0.701 4.961 -7.309 1.00 0.00 ATOM 14 CG TYR 11 0.057 4.516 -6.016 1.00 0.00 ATOM 15 CD1 TYR 11 0.220 3.216 -5.551 1.00 0.00 ATOM 16 CD2 TYR 11 -0.710 5.395 -5.264 1.00 0.00 ATOM 17 CE1 TYR 11 -0.366 2.800 -4.371 1.00 0.00 ATOM 18 CE2 TYR 11 -1.303 4.997 -4.081 1.00 0.00 ATOM 19 CZ TYR 11 -1.124 3.686 -3.638 1.00 0.00 ATOM 20 OH TYR 11 -1.707 3.275 -2.462 1.00 0.00 ATOM 21 O TYR 11 -1.653 6.224 -8.983 1.00 0.00 ATOM 22 C TYR 11 -1.457 5.042 -8.597 1.00 0.00 ATOM 23 N TYR 12 -2.448 4.218 -8.206 1.00 0.00 ATOM 24 CA TYR 12 -3.868 4.626 -8.138 1.00 0.00 ATOM 25 CB TYR 12 -4.665 3.986 -9.276 1.00 0.00 ATOM 26 CG TYR 12 -4.169 4.356 -10.656 1.00 0.00 ATOM 27 CD1 TYR 12 -3.381 3.477 -11.389 1.00 0.00 ATOM 28 CD2 TYR 12 -4.491 5.583 -11.222 1.00 0.00 ATOM 29 CE1 TYR 12 -2.922 3.807 -12.650 1.00 0.00 ATOM 30 CE2 TYR 12 -4.042 5.931 -12.482 1.00 0.00 ATOM 31 CZ TYR 12 -3.251 5.029 -13.194 1.00 0.00 ATOM 32 OH TYR 12 -2.797 5.360 -14.451 1.00 0.00 ATOM 33 O TYR 12 -4.118 2.967 -6.465 1.00 0.00 ATOM 34 C TYR 12 -4.341 4.149 -6.815 1.00 0.00 ATOM 38 N ILE 15 -8.183 5.945 -0.522 1.00 0.00 ATOM 39 CA ILE 15 -8.025 5.621 0.898 1.00 0.00 ATOM 40 CB ILE 15 -6.540 5.517 1.290 1.00 0.00 ATOM 41 CG1 ILE 15 -5.827 6.848 1.044 1.00 0.00 ATOM 42 CG2 ILE 15 -5.846 4.439 0.470 1.00 0.00 ATOM 43 CD1 ILE 15 -4.417 6.897 1.591 1.00 0.00 ATOM 44 O ILE 15 -9.057 7.762 1.230 1.00 0.00 ATOM 45 C ILE 15 -8.658 6.690 1.737 1.00 0.00 ATOM 46 N THR 16 -8.719 6.447 3.038 1.00 0.00 ATOM 47 CA THR 16 -9.328 7.391 3.944 1.00 0.00 ATOM 48 CB THR 16 -10.251 6.688 4.957 1.00 0.00 ATOM 49 CG2 THR 16 -10.855 7.700 5.919 1.00 0.00 ATOM 50 OG1 THR 16 -11.310 6.021 4.259 1.00 0.00 ATOM 51 O THR 16 -7.239 7.480 5.177 1.00 0.00 ATOM 52 C THR 16 -8.222 8.117 4.703 1.00 0.00 ATOM 53 N VAL 17 -8.396 9.424 4.867 1.00 0.00 ATOM 54 CA VAL 17 -7.426 10.210 5.631 1.00 0.00 ATOM 55 CB VAL 17 -7.698 11.720 5.505 1.00 0.00 ATOM 56 CG1 VAL 17 -6.751 12.510 6.395 1.00 0.00 ATOM 57 CG2 VAL 17 -7.502 12.179 4.068 1.00 0.00 ATOM 58 O VAL 17 -8.539 9.842 7.812 1.00 0.00 ATOM 59 C VAL 17 -7.465 9.860 7.146 1.00 0.00 ATOM 60 N ASP 18 -6.285 9.579 7.687 1.00 0.00 ATOM 61 CA ASP 18 -6.180 9.226 9.090 1.00 0.00 ATOM 62 CB ASP 18 -5.044 8.225 9.306 1.00 0.00 ATOM 63 CG ASP 18 -3.686 8.803 8.957 1.00 0.00 ATOM 64 OD1 ASP 18 -3.631 9.970 8.515 1.00 0.00 ATOM 65 OD2 ASP 18 -2.675 8.088 9.126 1.00 0.00 ATOM 66 O ASP 18 -5.873 10.211 11.188 1.00 0.00 ATOM 67 C ASP 18 -5.904 10.404 9.978 1.00 0.00 ATOM 68 N GLY 19 -5.693 11.589 9.401 1.00 0.00 ATOM 69 CA GLY 19 -5.551 12.835 10.146 1.00 0.00 ATOM 70 O GLY 19 -5.864 13.820 8.008 1.00 0.00 ATOM 71 C GLY 19 -5.925 13.956 9.234 1.00 0.00 ATOM 72 N LYS 20 -6.280 15.108 9.797 1.00 0.00 ATOM 73 CA LYS 20 -6.530 16.273 8.958 1.00 0.00 ATOM 74 CB LYS 20 -7.139 17.408 9.785 1.00 0.00 ATOM 75 CG LYS 20 -7.504 18.639 8.972 1.00 0.00 ATOM 76 CD LYS 20 -8.188 19.687 9.836 1.00 0.00 ATOM 77 CE LYS 20 -8.504 20.940 9.036 1.00 0.00 ATOM 78 NZ LYS 20 -9.180 21.973 9.868 1.00 0.00 ATOM 79 O LYS 20 -4.276 17.029 9.083 1.00 0.00 ATOM 80 C LYS 20 -5.218 16.781 8.329 1.00 0.00 ATOM 81 N GLU 21 -5.127 16.901 6.990 1.00 0.00 ATOM 82 CA GLU 21 -3.936 17.474 6.349 1.00 0.00 ATOM 83 CB GLU 21 -3.993 17.271 4.834 1.00 0.00 ATOM 84 CG GLU 21 -3.864 15.821 4.396 1.00 0.00 ATOM 85 CD GLU 21 -3.860 15.666 2.888 1.00 0.00 ATOM 86 OE1 GLU 21 -4.073 16.676 2.186 1.00 0.00 ATOM 87 OE2 GLU 21 -3.642 14.533 2.409 1.00 0.00 ATOM 88 O GLU 21 -4.798 19.705 6.351 1.00 0.00 ATOM 89 C GLU 21 -3.805 18.965 6.604 1.00 0.00 ATOM 90 N VAL 22 -2.625 19.402 7.080 1.00 0.00 ATOM 91 CA VAL 22 -2.375 20.859 7.149 1.00 0.00 ATOM 92 CB VAL 22 -2.074 21.314 8.589 1.00 0.00 ATOM 93 CG1 VAL 22 -1.766 22.802 8.623 1.00 0.00 ATOM 94 CG2 VAL 22 -3.270 21.050 9.490 1.00 0.00 ATOM 95 O VAL 22 -0.106 20.619 6.322 1.00 0.00 ATOM 96 C VAL 22 -1.173 21.261 6.275 1.00 0.00 ATOM 97 N HIS 23 -1.354 22.345 5.533 1.00 0.00 ATOM 98 CA HIS 23 -0.314 22.755 4.582 1.00 0.00 ATOM 99 CB HIS 23 -0.779 23.963 3.767 1.00 0.00 ATOM 100 CG HIS 23 0.229 24.444 2.770 1.00 0.00 ATOM 101 CD2 HIS 23 1.101 25.604 2.653 1.00 0.00 ATOM 102 ND1 HIS 23 0.534 23.746 1.623 1.00 0.00 ATOM 103 CE1 HIS 23 1.467 24.423 0.932 1.00 0.00 ATOM 104 NE2 HIS 23 1.813 25.540 1.544 1.00 0.00 ATOM 105 O HIS 23 0.891 23.669 6.482 1.00 0.00 ATOM 106 C HIS 23 0.963 23.134 5.348 1.00 0.00 ATOM 107 N SER 24 2.128 22.804 4.777 1.00 0.00 ATOM 108 CA SER 24 3.454 23.252 5.283 1.00 0.00 ATOM 109 CB SER 24 4.233 22.068 5.860 1.00 0.00 ATOM 110 OG SER 24 4.558 21.129 4.850 1.00 0.00 ATOM 111 O SER 24 3.687 23.833 2.935 1.00 0.00 ATOM 112 C SER 24 4.197 23.853 4.065 1.00 0.00 ATOM 113 N LYS 25 5.392 24.395 4.281 1.00 0.00 ATOM 114 CA LYS 25 6.118 25.096 3.191 1.00 0.00 ATOM 115 CB LYS 25 5.963 26.611 3.334 1.00 0.00 ATOM 116 CG LYS 25 4.546 27.115 3.109 1.00 0.00 ATOM 117 CD LYS 25 4.481 28.632 3.176 1.00 0.00 ATOM 118 CE LYS 25 3.065 29.134 2.950 1.00 0.00 ATOM 119 NZ LYS 25 2.982 30.619 3.042 1.00 0.00 ATOM 120 O LYS 25 8.162 24.642 4.331 1.00 0.00 ATOM 121 C LYS 25 7.580 24.754 3.246 1.00 0.00 ATOM 122 N ALA 26 8.200 24.599 2.091 1.00 0.00 ATOM 123 CA ALA 26 9.654 24.564 2.079 1.00 0.00 ATOM 124 CB ALA 26 10.164 24.194 0.694 1.00 0.00 ATOM 125 O ALA 26 9.464 26.940 2.471 1.00 0.00 ATOM 126 C ALA 26 10.207 25.952 2.463 1.00 0.00 ATOM 127 N ASP 27 11.503 26.043 2.758 1.00 0.00 ATOM 128 CA ASP 27 12.115 27.357 3.059 1.00 0.00 ATOM 129 CB ASP 27 13.603 27.197 3.376 1.00 0.00 ATOM 130 CG ASP 27 13.845 26.558 4.728 1.00 0.00 ATOM 131 OD1 ASP 27 12.881 26.447 5.514 1.00 0.00 ATOM 132 OD2 ASP 27 14.999 26.167 5.002 1.00 0.00 ATOM 133 O ASP 27 12.085 29.533 2.109 1.00 0.00 ATOM 134 C ASP 27 11.995 28.340 1.881 1.00 0.00 ATOM 135 N ASN 28 11.801 27.823 0.668 1.00 0.00 ATOM 136 CA ASN 28 11.609 28.632 -0.520 1.00 0.00 ATOM 137 CB ASN 28 12.121 27.896 -1.760 1.00 0.00 ATOM 138 CG ASN 28 13.633 27.778 -1.783 1.00 0.00 ATOM 139 ND2 ASN 28 14.134 26.741 -2.445 1.00 0.00 ATOM 140 OD1 ASN 28 14.339 28.610 -1.214 1.00 0.00 ATOM 141 O ASN 28 9.852 29.709 -1.800 1.00 0.00 ATOM 142 C ASN 28 10.152 28.996 -0.805 1.00 0.00 ATOM 143 N GLY 29 9.249 28.501 0.059 1.00 0.00 ATOM 144 CA GLY 29 7.844 28.852 0.009 1.00 0.00 ATOM 145 O GLY 29 5.742 27.985 -0.772 1.00 0.00 ATOM 146 C GLY 29 6.966 27.816 -0.717 1.00 0.00 ATOM 147 N GLN 30 7.555 26.793 -1.317 1.00 0.00 ATOM 148 CA GLN 30 6.736 25.787 -2.030 1.00 0.00 ATOM 149 CB GLN 30 7.630 24.737 -2.690 1.00 0.00 ATOM 150 CG GLN 30 6.877 23.721 -3.533 1.00 0.00 ATOM 151 CD GLN 30 7.803 22.774 -4.271 1.00 0.00 ATOM 152 OE1 GLN 30 9.023 22.838 -4.116 1.00 0.00 ATOM 153 NE2 GLN 30 7.226 21.892 -5.077 1.00 0.00 ATOM 154 O GLN 30 6.218 24.608 -0.036 1.00 0.00 ATOM 155 C GLN 30 5.788 25.066 -1.081 1.00 0.00 ATOM 156 N LYS 31 4.511 24.979 -1.453 1.00 0.00 ATOM 157 CA LYS 31 3.507 24.362 -0.604 1.00 0.00 ATOM 158 CB LYS 31 2.102 24.672 -1.123 1.00 0.00 ATOM 159 CG LYS 31 1.777 24.024 -2.460 1.00 0.00 ATOM 160 CD LYS 31 0.357 24.341 -2.896 1.00 0.00 ATOM 161 CE LYS 31 0.021 23.667 -4.217 1.00 0.00 ATOM 162 NZ LYS 31 -1.316 24.076 -4.725 1.00 0.00 ATOM 163 O LYS 31 3.912 22.263 -1.619 1.00 0.00 ATOM 164 C LYS 31 3.687 22.863 -0.578 1.00 0.00 ATOM 165 N TYR 32 3.486 22.261 0.592 1.00 0.00 ATOM 166 CA TYR 32 3.578 20.804 0.795 1.00 0.00 ATOM 167 CB TYR 32 4.829 20.454 1.604 1.00 0.00 ATOM 168 CG TYR 32 4.999 18.973 1.859 1.00 0.00 ATOM 169 CD1 TYR 32 5.413 18.119 0.845 1.00 0.00 ATOM 170 CD2 TYR 32 4.744 18.435 3.114 1.00 0.00 ATOM 171 CE1 TYR 32 5.570 16.766 1.070 1.00 0.00 ATOM 172 CE2 TYR 32 4.896 17.083 3.358 1.00 0.00 ATOM 173 CZ TYR 32 5.313 16.249 2.321 1.00 0.00 ATOM 174 OH TYR 32 5.469 14.901 2.548 1.00 0.00 ATOM 175 O TYR 32 2.037 21.033 2.631 1.00 0.00 ATOM 176 C TYR 32 2.311 20.439 1.551 1.00 0.00 ATOM 177 N LYS 33 1.559 19.472 1.013 1.00 0.00 ATOM 178 CA LYS 33 0.393 18.939 1.721 1.00 0.00 ATOM 179 CB LYS 33 -0.893 19.280 0.966 1.00 0.00 ATOM 180 CG LYS 33 -2.160 18.792 1.648 1.00 0.00 ATOM 181 CD LYS 33 -3.402 19.282 0.921 1.00 0.00 ATOM 182 CE LYS 33 -4.671 18.844 1.635 1.00 0.00 ATOM 183 NZ LYS 33 -5.894 19.362 0.965 1.00 0.00 ATOM 184 O LYS 33 0.528 16.746 0.796 1.00 0.00 ATOM 185 C LYS 33 0.571 17.425 1.802 1.00 0.00 ATOM 186 N ASP 34 0.887 16.927 2.994 1.00 0.00 ATOM 187 CA ASP 34 1.097 15.501 3.187 1.00 0.00 ATOM 188 CB ASP 34 2.200 15.257 4.220 1.00 0.00 ATOM 189 CG ASP 34 2.654 13.812 4.257 1.00 0.00 ATOM 190 OD1 ASP 34 2.240 13.036 3.370 1.00 0.00 ATOM 191 OD2 ASP 34 3.423 13.454 5.174 1.00 0.00 ATOM 192 O ASP 34 -0.729 15.319 4.668 1.00 0.00 ATOM 193 C ASP 34 -0.180 14.860 3.676 1.00 0.00 ATOM 194 N TYR 35 -2.990 8.240 4.258 1.00 0.00 ATOM 195 CA TYR 35 -4.174 7.441 3.803 1.00 0.00 ATOM 196 CB TYR 35 -4.222 7.379 2.275 1.00 0.00 ATOM 197 CG TYR 35 -4.509 8.709 1.615 1.00 0.00 ATOM 198 CD1 TYR 35 -5.017 9.771 2.352 1.00 0.00 ATOM 199 CD2 TYR 35 -4.274 8.896 0.260 1.00 0.00 ATOM 200 CE1 TYR 35 -5.284 10.992 1.758 1.00 0.00 ATOM 201 CE2 TYR 35 -4.533 10.108 -0.350 1.00 0.00 ATOM 202 CZ TYR 35 -5.043 11.160 0.412 1.00 0.00 ATOM 203 OH TYR 35 -5.307 12.372 -0.182 1.00 0.00 ATOM 204 O TYR 35 -3.056 5.446 4.556 1.00 0.00 ATOM 205 C TYR 35 -4.141 6.015 4.315 1.00 0.00 ATOM 206 N GLU 36 -5.330 5.458 4.520 1.00 0.00 ATOM 207 CA GLU 36 -5.485 4.079 4.984 1.00 0.00 ATOM 208 CB GLU 36 -5.891 4.054 6.459 1.00 0.00 ATOM 209 CG GLU 36 -4.845 4.627 7.401 1.00 0.00 ATOM 210 CD GLU 36 -5.278 4.573 8.854 1.00 0.00 ATOM 211 OE1 GLU 36 -6.416 4.136 9.118 1.00 0.00 ATOM 212 OE2 GLU 36 -4.476 4.971 9.727 1.00 0.00 ATOM 213 O GLU 36 -7.522 3.954 3.726 1.00 0.00 ATOM 214 C GLU 36 -6.544 3.353 4.198 1.00 0.00 ATOM 215 N TYR 37 -6.364 2.048 4.069 1.00 0.00 ATOM 216 CA TYR 37 -7.366 1.187 3.466 1.00 0.00 ATOM 217 CB TYR 37 -7.290 1.264 1.940 1.00 0.00 ATOM 218 CG TYR 37 -8.390 0.505 1.234 1.00 0.00 ATOM 219 CD1 TYR 37 -9.673 1.033 1.144 1.00 0.00 ATOM 220 CD2 TYR 37 -8.143 -0.733 0.656 1.00 0.00 ATOM 221 CE1 TYR 37 -10.684 0.346 0.499 1.00 0.00 ATOM 222 CE2 TYR 37 -9.143 -1.433 0.008 1.00 0.00 ATOM 223 CZ TYR 37 -10.421 -0.882 -0.067 1.00 0.00 ATOM 224 OH TYR 37 -11.427 -1.566 -0.709 1.00 0.00 ATOM 225 O TYR 37 -6.340 -0.482 4.889 1.00 0.00 ATOM 226 C TYR 37 -7.091 -0.249 3.929 1.00 0.00 ATOM 230 N THR 40 -7.209 -7.536 0.857 1.00 0.00 ATOM 231 CA THR 40 -7.499 -8.932 1.075 1.00 0.00 ATOM 232 CB THR 40 -8.750 -9.377 0.294 1.00 0.00 ATOM 233 CG2 THR 40 -9.054 -10.842 0.565 1.00 0.00 ATOM 234 OG1 THR 40 -9.875 -8.588 0.698 1.00 0.00 ATOM 235 O THR 40 -5.615 -9.383 -0.383 1.00 0.00 ATOM 236 C THR 40 -6.306 -9.740 0.607 1.00 0.00 ATOM 237 N GLY 41 -6.039 -10.824 1.325 1.00 0.00 ATOM 238 CA GLY 41 -5.101 -11.822 0.844 1.00 0.00 ATOM 239 O GLY 41 -6.351 -13.249 2.279 1.00 0.00 ATOM 240 C GLY 41 -5.508 -13.183 1.392 1.00 0.00 ATOM 241 N PHE 42 -4.902 -14.241 0.857 1.00 0.00 ATOM 242 CA PHE 42 -5.105 -15.620 1.307 1.00 0.00 ATOM 243 CB PHE 42 -5.367 -16.540 0.113 1.00 0.00 ATOM 244 CG PHE 42 -6.669 -16.269 -0.587 1.00 0.00 ATOM 245 CD1 PHE 42 -6.734 -15.364 -1.633 1.00 0.00 ATOM 246 CD2 PHE 42 -7.828 -16.918 -0.200 1.00 0.00 ATOM 247 CE1 PHE 42 -7.932 -15.114 -2.276 1.00 0.00 ATOM 248 CE2 PHE 42 -9.025 -16.668 -0.843 1.00 0.00 ATOM 249 CZ PHE 42 -9.080 -15.770 -1.876 1.00 0.00 ATOM 250 O PHE 42 -2.746 -16.034 1.432 1.00 0.00 ATOM 251 C PHE 42 -3.834 -16.053 2.030 1.00 0.00 ATOM 252 N ASP 43 -3.947 -16.421 3.308 1.00 0.00 ATOM 253 CA ASP 43 -2.734 -16.741 4.074 1.00 0.00 ATOM 254 CB ASP 43 -2.992 -16.591 5.574 1.00 0.00 ATOM 255 CG ASP 43 -1.721 -16.355 6.364 1.00 0.00 ATOM 256 OD1 ASP 43 -0.632 -16.365 5.753 1.00 0.00 ATOM 257 OD2 ASP 43 -1.813 -16.158 7.593 1.00 0.00 ATOM 258 O ASP 43 -2.899 -18.958 3.200 1.00 0.00 ATOM 259 C ASP 43 -2.225 -18.171 3.853 1.00 0.00 ATOM 260 N LYS 44 -1.054 -18.494 4.414 1.00 0.00 ATOM 261 CA LYS 44 -0.349 -19.767 4.132 1.00 0.00 ATOM 262 CB LYS 44 0.878 -19.911 5.035 1.00 0.00 ATOM 263 CG LYS 44 1.984 -18.911 4.743 1.00 0.00 ATOM 264 CD LYS 44 3.162 -19.101 5.683 1.00 0.00 ATOM 265 CE LYS 44 4.273 -18.105 5.385 1.00 0.00 ATOM 266 NZ LYS 44 5.438 -18.285 6.296 1.00 0.00 ATOM 267 O LYS 44 -0.953 -22.072 3.769 1.00 0.00 ATOM 268 C LYS 44 -1.216 -21.019 4.360 1.00 0.00 ATOM 269 N ASP 45 -2.257 -20.884 5.190 1.00 0.00 ATOM 270 CA ASP 45 -3.219 -21.969 5.434 1.00 0.00 ATOM 271 CB ASP 45 -3.606 -22.018 6.913 1.00 0.00 ATOM 272 CG ASP 45 -4.267 -20.739 7.387 1.00 0.00 ATOM 273 OD1 ASP 45 -4.359 -19.787 6.584 1.00 0.00 ATOM 274 OD2 ASP 45 -4.693 -20.688 8.559 1.00 0.00 ATOM 275 O ASP 45 -5.513 -22.571 5.002 1.00 0.00 ATOM 276 C ASP 45 -4.556 -21.879 4.660 1.00 0.00 ATOM 277 N GLY 46 -4.610 -21.035 3.626 1.00 0.00 ATOM 278 CA GLY 46 -5.768 -20.943 2.748 1.00 0.00 ATOM 279 O GLY 46 -7.946 -19.947 2.559 1.00 0.00 ATOM 280 C GLY 46 -6.903 -20.043 3.221 1.00 0.00 ATOM 281 N LYS 47 -6.705 -19.382 4.362 1.00 0.00 ATOM 282 CA LYS 47 -7.717 -18.496 4.941 1.00 0.00 ATOM 283 CB LYS 47 -7.515 -18.369 6.453 1.00 0.00 ATOM 284 CG LYS 47 -8.562 -17.515 7.150 1.00 0.00 ATOM 285 CD LYS 47 -8.338 -17.483 8.652 1.00 0.00 ATOM 286 CE LYS 47 -9.387 -16.631 9.350 1.00 0.00 ATOM 287 NZ LYS 47 -9.177 -16.587 10.823 1.00 0.00 ATOM 288 O LYS 47 -6.596 -16.458 4.307 1.00 0.00 ATOM 289 C LYS 47 -7.662 -17.080 4.347 1.00 0.00 ATOM 290 N GLU 48 -8.825 -16.610 3.888 1.00 0.00 ATOM 291 CA GLU 48 -9.040 -15.236 3.432 1.00 0.00 ATOM 292 CB GLU 48 -10.431 -15.090 2.811 1.00 0.00 ATOM 293 CG GLU 48 -10.701 -13.719 2.212 1.00 0.00 ATOM 294 CD GLU 48 -12.070 -13.627 1.564 1.00 0.00 ATOM 295 OE1 GLU 48 -12.806 -14.637 1.584 1.00 0.00 ATOM 296 OE2 GLU 48 -12.406 -12.546 1.037 1.00 0.00 ATOM 297 O GLU 48 -9.595 -14.421 5.648 1.00 0.00 ATOM 298 C GLU 48 -8.926 -14.254 4.618 1.00 0.00 ATOM 299 N LYS 49 -8.072 -13.242 4.467 1.00 0.00 ATOM 300 CA LYS 49 -7.841 -12.249 5.510 1.00 0.00 ATOM 301 CB LYS 49 -6.496 -12.495 6.195 1.00 0.00 ATOM 302 CG LYS 49 -6.391 -13.843 6.891 1.00 0.00 ATOM 303 CD LYS 49 -5.030 -14.022 7.544 1.00 0.00 ATOM 304 CE LYS 49 -4.943 -15.345 8.284 1.00 0.00 ATOM 305 NZ LYS 49 -3.673 -15.472 9.052 1.00 0.00 ATOM 306 O LYS 49 -7.808 -10.710 3.681 1.00 0.00 ATOM 307 C LYS 49 -7.833 -10.843 4.906 1.00 0.00 ATOM 308 N GLU 50 -7.900 -9.808 5.746 1.00 0.00 ATOM 309 CA GLU 50 -7.679 -8.411 5.293 1.00 0.00 ATOM 310 CB GLU 50 -8.949 -7.579 5.486 1.00 0.00 ATOM 311 CG GLU 50 -10.124 -8.030 4.635 1.00 0.00 ATOM 312 CD GLU 50 -11.346 -7.153 4.816 1.00 0.00 ATOM 313 OE1 GLU 50 -11.288 -6.215 5.641 1.00 0.00 ATOM 314 OE2 GLU 50 -12.362 -7.401 4.132 1.00 0.00 ATOM 315 O GLU 50 -6.476 -8.337 7.311 1.00 0.00 ATOM 316 C GLU 50 -6.570 -7.922 6.148 1.00 0.00 ATOM 317 N LEU 51 -5.717 -7.057 5.614 1.00 0.00 ATOM 318 CA LEU 51 -4.771 -6.342 6.458 1.00 0.00 ATOM 319 CB LEU 51 -3.377 -6.960 6.344 1.00 0.00 ATOM 320 CG LEU 51 -3.222 -8.387 6.877 1.00 0.00 ATOM 321 CD1 LEU 51 -1.857 -8.951 6.510 1.00 0.00 ATOM 322 CD2 LEU 51 -3.355 -8.411 8.392 1.00 0.00 ATOM 323 O LEU 51 -4.820 -4.657 4.790 1.00 0.00 ATOM 324 C LEU 51 -4.740 -4.912 5.991 1.00 0.00 ATOM 325 N GLU 52 -4.647 -3.999 6.939 1.00 0.00 ATOM 326 CA GLU 52 -4.591 -2.579 6.600 1.00 0.00 ATOM 327 CB GLU 52 -4.658 -1.722 7.865 1.00 0.00 ATOM 328 CG GLU 52 -6.001 -1.768 8.575 1.00 0.00 ATOM 329 CD GLU 52 -6.031 -0.905 9.822 1.00 0.00 ATOM 330 OE1 GLU 52 -4.987 -0.305 10.152 1.00 0.00 ATOM 331 OE2 GLU 52 -7.097 -0.832 10.468 1.00 0.00 ATOM 332 O GLU 52 -2.284 -2.932 5.960 1.00 0.00 ATOM 333 C GLU 52 -3.324 -2.213 5.873 1.00 0.00 ATOM 334 N PHE 53 -3.432 -1.123 5.095 1.00 0.00 ATOM 335 CA PHE 53 -2.298 -0.473 4.524 1.00 0.00 ATOM 336 CB PHE 53 -2.346 -0.557 2.997 1.00 0.00 ATOM 337 CG PHE 53 -2.254 -1.958 2.464 1.00 0.00 ATOM 338 CD1 PHE 53 -3.400 -2.688 2.197 1.00 0.00 ATOM 339 CD2 PHE 53 -1.025 -2.546 2.228 1.00 0.00 ATOM 340 CE1 PHE 53 -3.316 -3.977 1.707 1.00 0.00 ATOM 341 CE2 PHE 53 -0.940 -3.836 1.737 1.00 0.00 ATOM 342 CZ PHE 53 -2.080 -4.551 1.477 1.00 0.00 ATOM 343 O PHE 53 -3.542 1.437 5.256 1.00 0.00 ATOM 344 C PHE 53 -2.417 0.965 5.017 1.00 0.00 ATOM 345 N THR 54 -1.273 1.632 5.180 1.00 0.00 ATOM 346 CA THR 54 -1.186 3.019 5.549 1.00 0.00 ATOM 347 CB THR 54 -0.812 3.187 7.033 1.00 0.00 ATOM 348 CG2 THR 54 -0.760 4.660 7.407 1.00 0.00 ATOM 349 OG1 THR 54 -1.791 2.535 7.852 1.00 0.00 ATOM 350 O THR 54 1.012 3.026 4.622 1.00 0.00 ATOM 351 C THR 54 -0.112 3.552 4.646 1.00 0.00 ATOM 352 N ALA 55 -0.405 4.629 3.933 1.00 0.00 ATOM 353 CA ALA 55 0.619 5.191 3.075 1.00 0.00 ATOM 354 CB ALA 55 0.433 4.711 1.644 1.00 0.00 ATOM 355 O ALA 55 -0.534 7.260 3.079 1.00 0.00 ATOM 356 C ALA 55 0.566 6.677 3.072 1.00 0.00 ATOM 357 N GLN 56 -5.257 22.665 0.272 1.00 0.00 ATOM 358 CA GLN 56 -4.646 22.681 1.602 1.00 0.00 ATOM 359 CB GLN 56 -3.466 23.654 1.637 1.00 0.00 ATOM 360 CG GLN 56 -3.856 25.111 1.439 1.00 0.00 ATOM 361 CD GLN 56 -3.848 25.523 -0.019 1.00 0.00 ATOM 362 OE1 GLN 56 -4.174 24.728 -0.901 1.00 0.00 ATOM 363 NE2 GLN 56 -3.475 26.770 -0.278 1.00 0.00 ATOM 364 O GLN 56 -5.274 22.851 3.928 1.00 0.00 ATOM 365 C GLN 56 -5.567 23.105 2.749 1.00 0.00 ATOM 366 N LYS 57 -6.703 23.722 2.412 1.00 0.00 ATOM 367 CA LYS 57 -7.708 24.033 3.435 1.00 0.00 ATOM 368 CB LYS 57 -7.969 25.541 3.489 1.00 0.00 ATOM 369 CG LYS 57 -6.768 26.365 3.921 1.00 0.00 ATOM 370 CD LYS 57 -7.100 27.846 3.963 1.00 0.00 ATOM 371 CE LYS 57 -5.865 28.681 4.256 1.00 0.00 ATOM 372 NZ LYS 57 -6.172 30.138 4.283 1.00 0.00 ATOM 373 O LYS 57 -10.093 23.914 3.778 1.00 0.00 ATOM 374 C LYS 57 -9.095 23.393 3.264 1.00 0.00 ATOM 375 N ASN 58 -9.156 22.268 2.554 1.00 0.00 ATOM 376 CA ASN 58 -10.423 21.699 2.169 1.00 0.00 ATOM 377 CB ASN 58 -10.554 21.667 0.644 1.00 0.00 ATOM 378 CG ASN 58 -10.508 23.051 0.026 1.00 0.00 ATOM 379 ND2 ASN 58 -9.417 23.352 -0.667 1.00 0.00 ATOM 380 OD1 ASN 58 -11.445 23.837 0.172 1.00 0.00 ATOM 381 O ASN 58 -11.776 19.774 2.552 1.00 0.00 ATOM 382 C ASN 58 -10.624 20.283 2.653 1.00 0.00 ATOM 383 N LEU 59 -9.564 19.631 3.163 1.00 0.00 ATOM 384 CA LEU 59 -9.675 18.148 3.452 1.00 0.00 ATOM 385 CB LEU 59 -8.426 17.412 2.961 1.00 0.00 ATOM 386 CG LEU 59 -8.117 17.525 1.467 1.00 0.00 ATOM 387 CD1 LEU 59 -6.813 16.816 1.133 1.00 0.00 ATOM 388 CD2 LEU 59 -9.225 16.894 0.639 1.00 0.00 ATOM 389 O LEU 59 -9.319 18.565 5.784 1.00 0.00 ATOM 390 C LEU 59 -9.825 17.808 4.944 1.00 0.00 ATOM 391 N ARG 60 -10.557 16.715 5.232 1.00 0.00 ATOM 392 CA ARG 60 -10.872 16.296 6.612 1.00 0.00 ATOM 393 CB ARG 60 -12.384 16.305 6.841 1.00 0.00 ATOM 394 CG ARG 60 -13.018 17.684 6.756 1.00 0.00 ATOM 395 CD ARG 60 -14.526 17.611 6.939 1.00 0.00 ATOM 396 NE ARG 60 -15.147 18.931 6.888 1.00 0.00 ATOM 397 CZ ARG 60 -16.459 19.141 6.892 1.00 0.00 ATOM 398 NH1 ARG 60 -16.934 20.378 6.843 1.00 0.00 ATOM 399 NH2 ARG 60 -17.294 18.112 6.944 1.00 0.00 ATOM 400 O ARG 60 -10.383 14.034 6.073 1.00 0.00 ATOM 401 C ARG 60 -10.384 14.911 6.932 1.00 0.00 ATOM 402 N LYS 61 -10.074 14.704 8.204 1.00 0.00 ATOM 403 CA LYS 61 -9.793 13.370 8.697 1.00 0.00 ATOM 404 CB LYS 61 -9.503 13.406 10.200 1.00 0.00 ATOM 405 CG LYS 61 -9.121 12.059 10.789 1.00 0.00 ATOM 406 CD LYS 61 -8.783 12.178 12.267 1.00 0.00 ATOM 407 CE LYS 61 -8.374 10.835 12.850 1.00 0.00 ATOM 408 NZ LYS 61 -8.066 10.932 14.304 1.00 0.00 ATOM 409 O LYS 61 -12.127 13.029 8.603 1.00 0.00 ATOM 410 C LYS 61 -11.010 12.541 8.421 1.00 0.00 ATOM 411 N GLU 62 -10.838 11.299 7.962 1.00 0.00 ATOM 412 CA GLU 62 -12.022 10.477 7.719 1.00 0.00 ATOM 413 CB GLU 62 -13.184 10.937 8.602 1.00 0.00 ATOM 414 CG GLU 62 -12.959 10.716 10.088 1.00 0.00 ATOM 415 CD GLU 62 -14.107 11.231 10.934 1.00 0.00 ATOM 416 OE1 GLU 62 -15.064 11.790 10.359 1.00 0.00 ATOM 417 OE2 GLU 62 -14.048 11.077 12.173 1.00 0.00 ATOM 418 O GLU 62 -13.322 9.741 5.840 1.00 0.00 ATOM 419 C GLU 62 -12.503 10.545 6.265 1.00 0.00 ATOM 420 N ALA 63 -12.005 11.510 5.503 1.00 0.00 ATOM 421 CA ALA 63 -12.488 11.714 4.145 1.00 0.00 ATOM 422 CB ALA 63 -12.196 13.135 3.686 1.00 0.00 ATOM 423 O ALA 63 -10.582 10.533 3.314 1.00 0.00 ATOM 424 C ALA 63 -11.798 10.744 3.215 1.00 0.00 ATOM 425 N PHE 64 -12.559 10.228 2.275 1.00 0.00 ATOM 426 CA PHE 64 -12.037 9.384 1.184 1.00 0.00 ATOM 427 CB PHE 64 -13.164 8.559 0.559 1.00 0.00 ATOM 428 CG PHE 64 -13.653 7.440 1.434 1.00 0.00 ATOM 429 CD1 PHE 64 -14.804 7.585 2.191 1.00 0.00 ATOM 430 CD2 PHE 64 -12.965 6.242 1.499 1.00 0.00 ATOM 431 CE1 PHE 64 -15.253 6.556 2.995 1.00 0.00 ATOM 432 CE2 PHE 64 -13.414 5.212 2.305 1.00 0.00 ATOM 433 CZ PHE 64 -14.554 5.365 3.051 1.00 0.00 ATOM 434 O PHE 64 -11.998 11.305 -0.289 1.00 0.00 ATOM 435 C PHE 64 -11.416 10.268 0.107 1.00 0.00 ATOM 436 N LEU 65 -10.273 9.811 -0.417 1.00 0.00 ATOM 437 CA LEU 65 -9.510 10.569 -1.400 1.00 0.00 ATOM 438 CB LEU 65 -8.271 11.192 -0.755 1.00 0.00 ATOM 439 CG LEU 65 -7.436 12.117 -1.642 1.00 0.00 ATOM 440 CD1 LEU 65 -6.539 13.008 -0.797 1.00 0.00 ATOM 441 CD2 LEU 65 -6.554 11.307 -2.580 1.00 0.00 ATOM 442 O LEU 65 -8.585 8.499 -2.244 1.00 0.00 ATOM 443 C LEU 65 -9.090 9.591 -2.507 1.00 0.00 ATOM 444 N ARG 66 -9.265 10.024 -3.742 1.00 0.00 ATOM 445 CA ARG 66 -8.725 9.303 -4.889 1.00 0.00 ATOM 446 CB ARG 66 -9.716 9.330 -6.055 1.00 0.00 ATOM 447 CG ARG 66 -11.043 8.654 -5.757 1.00 0.00 ATOM 448 CD ARG 66 -11.993 8.754 -6.941 1.00 0.00 ATOM 449 NE ARG 66 -13.244 8.040 -6.701 1.00 0.00 ATOM 450 CZ ARG 66 -14.283 8.055 -7.528 1.00 0.00 ATOM 451 NH1 ARG 66 -15.381 7.375 -7.229 1.00 0.00 ATOM 452 NH2 ARG 66 -14.222 8.750 -8.656 1.00 0.00 ATOM 453 O ARG 66 -7.324 11.204 -5.374 1.00 0.00 ATOM 454 C ARG 66 -7.418 9.984 -5.306 1.00 0.00 ATOM 458 N HIS 69 -0.625 9.007 -8.930 1.00 0.00 ATOM 459 CA HIS 69 0.699 9.576 -8.757 1.00 0.00 ATOM 460 CB HIS 69 0.919 9.992 -7.302 1.00 0.00 ATOM 461 CG HIS 69 0.003 11.081 -6.839 1.00 0.00 ATOM 462 CD2 HIS 69 -1.152 11.160 -5.956 1.00 0.00 ATOM 463 ND1 HIS 69 0.137 12.390 -7.247 1.00 0.00 ATOM 464 CE1 HIS 69 -0.825 13.130 -6.667 1.00 0.00 ATOM 465 NE2 HIS 69 -1.602 12.399 -5.893 1.00 0.00 ATOM 466 O HIS 69 1.521 7.701 -9.986 1.00 0.00 ATOM 467 C HIS 69 1.755 8.573 -9.132 1.00 0.00 ATOM 468 N SER 70 2.902 8.717 -8.492 1.00 0.00 ATOM 469 CA SER 70 4.060 7.872 -8.778 1.00 0.00 ATOM 470 CB SER 70 5.038 8.597 -9.704 1.00 0.00 ATOM 471 OG SER 70 5.586 9.740 -9.072 1.00 0.00 ATOM 472 O SER 70 4.617 8.301 -6.463 1.00 0.00 ATOM 473 C SER 70 4.743 7.555 -7.437 1.00 0.00 ATOM 474 N VAL 75 5.521 6.481 -7.395 1.00 0.00 ATOM 475 CA VAL 75 6.320 6.164 -6.227 1.00 0.00 ATOM 476 CB VAL 75 6.668 4.665 -6.172 1.00 0.00 ATOM 477 CG1 VAL 75 7.604 4.378 -5.007 1.00 0.00 ATOM 478 CG2 VAL 75 5.409 3.831 -5.993 1.00 0.00 ATOM 479 O VAL 75 8.294 7.040 -7.222 1.00 0.00 ATOM 480 C VAL 75 7.615 6.914 -6.203 1.00 0.00 ATOM 481 N SER 76 7.972 7.384 -5.010 1.00 0.00 ATOM 482 CA SER 76 9.273 8.057 -4.817 1.00 0.00 ATOM 483 CB SER 76 9.141 9.560 -5.073 1.00 0.00 ATOM 484 OG SER 76 8.324 10.174 -4.093 1.00 0.00 ATOM 485 O SER 76 9.111 7.350 -2.516 1.00 0.00 ATOM 486 C SER 76 9.802 7.866 -3.383 1.00 0.00 ATOM 487 N ALA 77 11.025 8.313 -3.137 1.00 0.00 ATOM 488 CA ALA 77 11.561 8.364 -1.773 1.00 0.00 ATOM 489 CB ALA 77 13.035 7.989 -1.767 1.00 0.00 ATOM 490 O ALA 77 11.555 10.765 -1.777 1.00 0.00 ATOM 491 C ALA 77 11.459 9.733 -1.111 1.00 0.00 TER END