PFRMAT TS TARGET T0581 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 T0581 model 5 Wed Jun 9 04:56:25 2010 MODEL 5 PARENT N/A ATOM 2 N LYS 23 -15.711 -3.283 -4.523 1.00 0.00 ATOM 3 CA LYS 23 -14.725 -2.735 -3.566 1.00 0.00 ATOM 4 CB LYS 23 -14.404 -3.762 -2.479 1.00 0.00 ATOM 5 CG LYS 23 -15.546 -4.017 -1.509 1.00 0.00 ATOM 6 CD LYS 23 -15.133 -4.984 -0.411 1.00 0.00 ATOM 7 CE LYS 23 -16.211 -5.103 0.654 1.00 0.00 ATOM 8 NZ LYS 23 -15.780 -5.968 1.786 1.00 0.00 ATOM 9 O LYS 23 -12.696 -1.403 -3.661 1.00 0.00 ATOM 10 C LYS 23 -13.386 -2.275 -4.204 1.00 0.00 ATOM 11 N ASP 24 -13.041 -2.852 -5.355 1.00 0.00 ATOM 12 CA ASP 24 -11.838 -2.472 -6.122 1.00 0.00 ATOM 13 CB ASP 24 -11.439 -3.594 -7.083 1.00 0.00 ATOM 14 CG ASP 24 -10.926 -4.825 -6.361 1.00 0.00 ATOM 15 OD1 ASP 24 -10.619 -4.720 -5.155 1.00 0.00 ATOM 16 OD2 ASP 24 -10.832 -5.893 -7.001 1.00 0.00 ATOM 17 O ASP 24 -11.090 -0.412 -7.155 1.00 0.00 ATOM 18 C ASP 24 -12.042 -1.168 -6.912 1.00 0.00 ATOM 19 N PHE 25 -13.282 -0.926 -7.332 1.00 0.00 ATOM 20 CA PHE 25 -13.654 0.334 -7.989 1.00 0.00 ATOM 21 CB PHE 25 -14.984 0.180 -8.730 1.00 0.00 ATOM 22 CG PHE 25 -15.407 1.413 -9.475 1.00 0.00 ATOM 23 CD1 PHE 25 -14.780 1.776 -10.655 1.00 0.00 ATOM 24 CD2 PHE 25 -16.434 2.209 -8.999 1.00 0.00 ATOM 25 CE1 PHE 25 -15.171 2.911 -11.341 1.00 0.00 ATOM 26 CE2 PHE 25 -16.824 3.343 -9.686 1.00 0.00 ATOM 27 CZ PHE 25 -16.198 3.695 -10.851 1.00 0.00 ATOM 28 O PHE 25 -13.292 2.587 -7.235 1.00 0.00 ATOM 29 C PHE 25 -13.744 1.472 -6.967 1.00 0.00 ATOM 30 N GLU 26 -14.333 1.172 -5.807 1.00 0.00 ATOM 31 CA GLU 26 -14.515 2.145 -4.722 1.00 0.00 ATOM 32 CB GLU 26 -15.331 1.530 -3.583 1.00 0.00 ATOM 33 CG GLU 26 -16.794 1.299 -3.922 1.00 0.00 ATOM 34 CD GLU 26 -17.553 0.619 -2.800 1.00 0.00 ATOM 35 OE1 GLU 26 -16.903 0.158 -1.838 1.00 0.00 ATOM 36 OE2 GLU 26 -18.797 0.545 -2.881 1.00 0.00 ATOM 37 O GLU 26 -13.055 3.876 -3.922 1.00 0.00 ATOM 38 C GLU 26 -13.183 2.669 -4.162 1.00 0.00 ATOM 39 N LEU 27 -12.199 1.785 -3.971 1.00 0.00 ATOM 40 CA LEU 27 -10.873 2.225 -3.511 1.00 0.00 ATOM 41 CB LEU 27 -9.942 1.024 -3.335 1.00 0.00 ATOM 42 CG LEU 27 -8.508 1.335 -2.902 1.00 0.00 ATOM 43 CD1 LEU 27 -8.493 2.018 -1.543 1.00 0.00 ATOM 44 CD2 LEU 27 -7.670 0.067 -2.866 1.00 0.00 ATOM 45 O LEU 27 -9.719 4.263 -4.038 1.00 0.00 ATOM 46 C LEU 27 -10.238 3.235 -4.481 1.00 0.00 ATOM 47 N SER 28 -10.304 2.955 -5.788 1.00 0.00 ATOM 48 CA SER 28 -9.822 3.893 -6.807 1.00 0.00 ATOM 49 CB SER 28 -9.980 3.294 -8.205 1.00 0.00 ATOM 50 OG SER 28 -11.347 3.137 -8.541 1.00 0.00 ATOM 51 O SER 28 -9.930 6.287 -6.995 1.00 0.00 ATOM 52 C SER 28 -10.542 5.248 -6.753 1.00 0.00 ATOM 53 N LYS 29 -11.826 5.239 -6.410 1.00 0.00 ATOM 54 CA LYS 29 -12.598 6.482 -6.295 1.00 0.00 ATOM 55 CB LYS 29 -14.099 6.187 -6.335 1.00 0.00 ATOM 56 CG LYS 29 -14.587 5.638 -7.667 1.00 0.00 ATOM 57 CD LYS 29 -14.435 6.668 -8.776 1.00 0.00 ATOM 58 CE LYS 29 -15.391 7.833 -8.582 1.00 0.00 ATOM 59 NZ LYS 29 -15.287 8.828 -9.686 1.00 0.00 ATOM 60 O LYS 29 -12.237 8.458 -4.975 1.00 0.00 ATOM 61 C LYS 29 -12.241 7.226 -5.009 1.00 0.00 ATOM 62 N MET 30 -11.964 6.465 -3.954 1.00 0.00 ATOM 63 CA MET 30 -11.586 7.046 -2.672 1.00 0.00 ATOM 64 CB MET 30 -11.594 5.977 -1.576 1.00 0.00 ATOM 65 CG MET 30 -11.417 6.529 -0.170 1.00 0.00 ATOM 66 SD MET 30 -12.725 7.676 0.298 1.00 0.00 ATOM 67 CE MET 30 -14.083 6.545 0.580 1.00 0.00 ATOM 68 O MET 30 -9.952 8.731 -2.125 1.00 0.00 ATOM 69 C MET 30 -10.194 7.706 -2.768 1.00 0.00 ATOM 70 N LEU 31 -9.298 7.136 -3.580 1.00 0.00 ATOM 71 CA LEU 31 -7.960 7.723 -3.747 1.00 0.00 ATOM 72 CB LEU 31 -7.027 6.739 -4.455 1.00 0.00 ATOM 73 CG LEU 31 -6.681 5.460 -3.689 1.00 0.00 ATOM 74 CD1 LEU 31 -6.044 4.435 -4.614 1.00 0.00 ATOM 75 CD2 LEU 31 -5.756 5.768 -2.522 1.00 0.00 ATOM 76 O LEU 31 -7.366 10.005 -4.227 1.00 0.00 ATOM 77 C LEU 31 -8.065 9.034 -4.530 1.00 0.00 ATOM 78 N GLU 32 -8.946 9.052 -5.526 1.00 0.00 ATOM 79 CA GLU 32 -9.232 10.285 -6.273 1.00 0.00 ATOM 80 CB GLU 32 -10.241 10.014 -7.390 1.00 0.00 ATOM 81 CG GLU 32 -10.567 11.230 -8.241 1.00 0.00 ATOM 82 CD GLU 32 -11.545 10.915 -9.355 1.00 0.00 ATOM 83 OE1 GLU 32 -11.985 9.750 -9.449 1.00 0.00 ATOM 84 OE2 GLU 32 -11.873 11.834 -10.137 1.00 0.00 ATOM 85 O GLU 32 -9.285 12.523 -5.391 1.00 0.00 ATOM 86 C GLU 32 -9.761 11.392 -5.343 1.00 0.00 ATOM 87 N LYS 33 -10.725 11.043 -4.497 1.00 0.00 ATOM 88 CA LYS 33 -11.248 11.962 -3.495 1.00 0.00 ATOM 89 CB LYS 33 -12.403 11.315 -2.726 1.00 0.00 ATOM 90 CG LYS 33 -13.672 11.142 -3.544 1.00 0.00 ATOM 91 CD LYS 33 -14.769 10.477 -2.727 1.00 0.00 ATOM 92 CE LYS 33 -16.034 10.290 -3.549 1.00 0.00 ATOM 93 NZ LYS 33 -17.102 9.601 -2.774 1.00 0.00 ATOM 94 O LYS 33 -10.101 13.591 -2.150 1.00 0.00 ATOM 95 C LYS 33 -10.160 12.410 -2.513 1.00 0.00 ATOM 96 N VAL 34 -9.311 11.486 -2.070 1.00 0.00 ATOM 97 CA VAL 34 -8.180 11.898 -1.220 1.00 0.00 ATOM 98 CB VAL 34 -7.322 10.691 -0.800 1.00 0.00 ATOM 99 CG1 VAL 34 -6.049 11.159 -0.111 1.00 0.00 ATOM 100 CG2 VAL 34 -8.114 9.765 0.110 1.00 0.00 ATOM 101 O VAL 34 -7.092 14.026 -1.446 1.00 0.00 ATOM 102 C VAL 34 -7.344 12.925 -1.969 1.00 0.00 ATOM 103 N ALA 35 -6.964 12.578 -3.205 1.00 0.00 ATOM 104 CA ALA 35 -6.122 13.434 -4.041 1.00 0.00 ATOM 105 CB ALA 35 -5.935 12.813 -5.417 1.00 0.00 ATOM 106 O ALA 35 -5.894 15.800 -4.205 1.00 0.00 ATOM 107 C ALA 35 -6.672 14.845 -4.205 1.00 0.00 ATOM 108 N LYS 36 -7.998 14.986 -4.323 1.00 0.00 ATOM 109 CA LYS 36 -8.622 16.327 -4.423 1.00 0.00 ATOM 110 CB LYS 36 -10.141 16.204 -4.555 1.00 0.00 ATOM 111 CG LYS 36 -10.603 15.640 -5.889 1.00 0.00 ATOM 112 CD LYS 36 -12.120 15.541 -5.951 1.00 0.00 ATOM 113 CE LYS 36 -12.583 14.989 -7.289 1.00 0.00 ATOM 114 NZ LYS 36 -14.064 14.847 -7.349 1.00 0.00 ATOM 115 O LYS 36 -8.200 18.467 -3.388 1.00 0.00 ATOM 116 C LYS 36 -8.307 17.245 -3.235 1.00 0.00 ATOM 117 N GLU 37 -8.190 16.645 -2.052 1.00 0.00 ATOM 118 CA GLU 37 -7.988 17.384 -0.816 1.00 0.00 ATOM 119 CB GLU 37 -8.727 16.706 0.341 1.00 0.00 ATOM 120 CG GLU 37 -10.240 16.713 0.200 1.00 0.00 ATOM 121 CD GLU 37 -10.936 16.008 1.346 1.00 0.00 ATOM 122 OE1 GLU 37 -10.232 15.429 2.202 1.00 0.00 ATOM 123 OE2 GLU 37 -12.183 16.032 1.389 1.00 0.00 ATOM 124 O GLU 37 -6.291 18.289 0.593 1.00 0.00 ATOM 125 C GLU 37 -6.552 17.577 -0.380 1.00 0.00 ATOM 126 N SER 38 -5.615 16.951 -1.073 1.00 0.00 ATOM 127 CA SER 38 -4.223 17.006 -0.653 1.00 0.00 ATOM 128 CB SER 38 -3.569 15.629 -0.783 1.00 0.00 ATOM 129 OG SER 38 -3.500 15.223 -2.138 1.00 0.00 ATOM 130 O SER 38 -3.899 18.462 -2.528 1.00 0.00 ATOM 131 C SER 38 -3.444 18.034 -1.465 1.00 0.00 ATOM 132 N SER 39 -2.277 18.403 -0.953 1.00 0.00 ATOM 133 CA SER 39 -1.341 19.297 -1.635 1.00 0.00 ATOM 134 CB SER 39 -0.773 20.326 -0.656 1.00 0.00 ATOM 135 OG SER 39 0.018 19.701 0.340 1.00 0.00 ATOM 136 O SER 39 0.057 17.381 -1.858 1.00 0.00 ATOM 137 C SER 39 -0.229 18.509 -2.272 1.00 0.00 ATOM 138 N VAL 40 0.445 19.117 -3.248 1.00 0.00 ATOM 139 CA VAL 40 1.617 18.512 -3.831 1.00 0.00 ATOM 140 CB VAL 40 2.226 19.405 -4.928 1.00 0.00 ATOM 141 CG1 VAL 40 3.539 18.818 -5.424 1.00 0.00 ATOM 142 CG2 VAL 40 1.247 19.575 -6.080 1.00 0.00 ATOM 143 O VAL 40 2.901 19.070 -1.862 1.00 0.00 ATOM 144 C VAL 40 2.659 18.225 -2.719 1.00 0.00 ATOM 145 N GLY 41 3.209 17.016 -2.693 1.00 0.00 ATOM 146 CA GLY 41 4.137 16.622 -1.628 1.00 0.00 ATOM 147 O GLY 41 4.233 15.235 0.309 1.00 0.00 ATOM 148 C GLY 41 3.509 15.878 -0.437 1.00 0.00 ATOM 149 N THR 42 2.176 15.893 -0.310 1.00 0.00 ATOM 150 CA THR 42 1.497 15.211 0.828 1.00 0.00 ATOM 151 CB THR 42 0.005 15.582 0.900 1.00 0.00 ATOM 152 CG2 THR 42 -0.664 14.878 2.071 1.00 0.00 ATOM 153 OG1 THR 42 -0.131 16.997 1.077 1.00 0.00 ATOM 154 O THR 42 1.360 13.107 -0.368 1.00 0.00 ATOM 155 C THR 42 1.650 13.674 0.706 1.00 0.00 ATOM 156 N PRO 43 2.052 12.988 1.806 1.00 0.00 ATOM 157 CA PRO 43 2.124 11.506 1.756 1.00 0.00 ATOM 158 CB PRO 43 3.171 11.151 2.815 1.00 0.00 ATOM 159 CG PRO 43 3.056 12.236 3.832 1.00 0.00 ATOM 160 CD PRO 43 2.659 13.474 3.079 1.00 0.00 ATOM 161 O PRO 43 0.116 11.186 2.984 1.00 0.00 ATOM 162 C PRO 43 0.831 10.785 2.059 1.00 0.00 ATOM 163 N ARG 44 0.543 9.720 1.296 1.00 0.00 ATOM 164 CA ARG 44 -0.595 8.859 1.561 1.00 0.00 ATOM 165 CB ARG 44 -0.896 7.980 0.346 1.00 0.00 ATOM 166 CG ARG 44 -1.383 8.748 -0.871 1.00 0.00 ATOM 167 CD ARG 44 -1.668 7.815 -2.037 1.00 0.00 ATOM 168 NE ARG 44 -2.085 8.544 -3.232 1.00 0.00 ATOM 169 CZ ARG 44 -3.340 8.902 -3.488 1.00 0.00 ATOM 170 NH1 ARG 44 -3.625 9.564 -4.601 1.00 0.00 ATOM 171 NH2 ARG 44 -4.304 8.600 -2.630 1.00 0.00 ATOM 172 O ARG 44 0.917 7.810 3.054 1.00 0.00 ATOM 173 C ARG 44 -0.254 8.037 2.797 1.00 0.00 ATOM 174 N ALA 45 -1.271 7.563 3.524 1.00 0.00 ATOM 175 CA ALA 45 -1.071 6.549 4.585 1.00 0.00 ATOM 176 CB ALA 45 -2.399 6.196 5.239 1.00 0.00 ATOM 177 O ALA 45 -0.509 5.219 2.739 1.00 0.00 ATOM 178 C ALA 45 -0.417 5.345 3.947 1.00 0.00 ATOM 179 N ILE 46 0.210 4.465 4.729 1.00 0.00 ATOM 180 CA ILE 46 0.768 3.227 4.155 1.00 0.00 ATOM 181 CB ILE 46 1.531 2.409 5.213 1.00 0.00 ATOM 182 CG1 ILE 46 0.587 1.983 6.340 1.00 0.00 ATOM 183 CG2 ILE 46 2.722 3.193 5.737 1.00 0.00 ATOM 184 CD1 ILE 46 1.181 0.956 7.278 1.00 0.00 ATOM 185 O ILE 46 -1.526 2.354 3.873 1.00 0.00 ATOM 186 C ILE 46 -0.306 2.335 3.511 1.00 0.00 ATOM 187 N ASN 47 0.165 1.574 2.530 1.00 0.00 ATOM 188 CA ASN 47 -0.703 0.752 1.721 1.00 0.00 ATOM 189 CB ASN 47 0.118 -0.103 0.753 1.00 0.00 ATOM 190 CG ASN 47 0.705 0.707 -0.386 1.00 0.00 ATOM 191 ND2 ASN 47 1.315 0.022 -1.345 1.00 0.00 ATOM 192 OD1 ASN 47 0.610 1.934 -0.401 1.00 0.00 ATOM 193 O ASN 47 -2.770 -0.154 2.391 1.00 0.00 ATOM 194 C ASN 47 -1.584 -0.119 2.597 1.00 0.00 ATOM 195 N GLU 48 -1.022 -0.734 3.624 1.00 0.00 ATOM 196 CA GLU 48 -1.822 -1.616 4.481 1.00 0.00 ATOM 197 CB GLU 48 -0.931 -2.315 5.509 1.00 0.00 ATOM 198 CG GLU 48 -0.003 -3.363 4.918 1.00 0.00 ATOM 199 CD GLU 48 0.917 -3.979 5.953 1.00 0.00 ATOM 200 OE1 GLU 48 0.966 -3.460 7.088 1.00 0.00 ATOM 201 OE2 GLU 48 1.589 -4.980 5.629 1.00 0.00 ATOM 202 O GLU 48 -4.037 -1.462 5.363 1.00 0.00 ATOM 203 C GLU 48 -2.943 -0.888 5.212 1.00 0.00 ATOM 204 N ASP 49 -2.682 0.353 5.674 1.00 0.00 ATOM 205 CA ASP 49 -3.716 1.111 6.375 1.00 0.00 ATOM 206 CB ASP 49 -3.134 2.405 6.949 1.00 0.00 ATOM 207 CG ASP 49 -2.216 2.158 8.129 1.00 0.00 ATOM 208 OD1 ASP 49 -2.236 1.032 8.672 1.00 0.00 ATOM 209 OD2 ASP 49 -1.477 3.088 8.512 1.00 0.00 ATOM 210 O ASP 49 -6.050 1.232 5.788 1.00 0.00 ATOM 211 C ASP 49 -4.863 1.412 5.441 1.00 0.00 ATOM 212 N ILE 50 -4.522 1.857 4.237 1.00 0.00 ATOM 213 CA ILE 50 -5.538 2.151 3.243 1.00 0.00 ATOM 214 CB ILE 50 -4.917 2.708 1.949 1.00 0.00 ATOM 215 CG1 ILE 50 -3.996 3.887 2.264 1.00 0.00 ATOM 216 CG2 ILE 50 -6.006 3.087 0.956 1.00 0.00 ATOM 217 CD1 ILE 50 -3.366 4.515 1.040 1.00 0.00 ATOM 218 O ILE 50 -7.608 0.932 2.882 1.00 0.00 ATOM 219 C ILE 50 -6.369 0.896 2.933 1.00 0.00 ATOM 223 N ALA 73 -5.680 -0.215 2.711 1.00 0.00 ATOM 224 CA ALA 73 -6.380 -1.450 2.361 1.00 0.00 ATOM 225 CB ALA 73 -5.390 -2.591 2.190 1.00 0.00 ATOM 226 O ALA 73 -8.583 -2.083 3.117 1.00 0.00 ATOM 227 C ALA 73 -7.418 -1.795 3.433 1.00 0.00 ATOM 228 N GLU 74 -7.004 -1.721 4.694 1.00 0.00 ATOM 229 CA GLU 74 -7.890 -2.018 5.818 1.00 0.00 ATOM 230 CB GLU 74 -7.104 -2.036 7.130 1.00 0.00 ATOM 231 CG GLU 74 -5.891 -2.950 7.114 1.00 0.00 ATOM 232 CD GLU 74 -5.496 -3.422 8.500 1.00 0.00 ATOM 233 OE1 GLU 74 -5.750 -2.680 9.473 1.00 0.00 ATOM 234 OE2 GLU 74 -4.936 -4.532 8.612 1.00 0.00 ATOM 235 O GLU 74 -10.189 -1.397 6.177 1.00 0.00 ATOM 236 C GLU 74 -9.048 -1.008 5.924 1.00 0.00 ATOM 237 N ARG 75 -8.751 0.267 5.659 1.00 0.00 ATOM 238 CA ARG 75 -9.762 1.330 5.682 1.00 0.00 ATOM 239 CB ARG 75 -9.131 2.677 5.325 1.00 0.00 ATOM 240 CG ARG 75 -10.107 3.842 5.340 1.00 0.00 ATOM 241 CD ARG 75 -9.445 5.124 4.859 1.00 0.00 ATOM 242 NE ARG 75 -9.045 5.040 3.457 1.00 0.00 ATOM 243 CZ ARG 75 -8.187 5.870 2.874 1.00 0.00 ATOM 244 NH1 ARG 75 -7.884 5.718 1.592 1.00 0.00 ATOM 245 NH2 ARG 75 -7.633 6.852 3.574 1.00 0.00 ATOM 246 O ARG 75 -12.030 0.968 5.068 1.00 0.00 ATOM 247 C ARG 75 -10.860 0.945 4.709 1.00 0.00 ATOM 248 N MET 76 -10.478 0.502 3.509 1.00 0.00 ATOM 249 CA MET 76 -11.454 0.230 2.447 1.00 0.00 ATOM 250 CB MET 76 -11.006 0.868 1.131 1.00 0.00 ATOM 251 CG MET 76 -10.922 2.386 1.174 1.00 0.00 ATOM 252 SD MET 76 -12.514 3.163 1.502 1.00 0.00 ATOM 253 CE MET 76 -13.370 2.844 -0.039 1.00 0.00 ATOM 254 O MET 76 -12.266 -1.567 1.039 1.00 0.00 ATOM 255 C MET 76 -11.776 -1.253 2.130 1.00 0.00 ATOM 256 N ARG 77 -11.508 -2.141 3.084 1.00 0.00 ATOM 257 CA ARG 77 -11.810 -3.582 2.922 1.00 0.00 ATOM 258 CB ARG 77 -13.302 -3.844 3.141 1.00 0.00 ATOM 259 CG ARG 77 -13.794 -3.506 4.539 1.00 0.00 ATOM 260 CD ARG 77 -15.262 -3.862 4.709 1.00 0.00 ATOM 261 NE ARG 77 -15.750 -3.543 6.049 1.00 0.00 ATOM 262 CZ ARG 77 -17.009 -3.706 6.443 1.00 0.00 ATOM 263 NH1 ARG 77 -17.363 -3.388 7.681 1.00 0.00 ATOM 264 NH2 ARG 77 -17.912 -4.185 5.598 1.00 0.00 ATOM 265 O ARG 77 -12.207 -4.767 0.864 1.00 0.00 ATOM 266 C ARG 77 -11.403 -4.130 1.552 1.00 0.00 ATOM 267 N SER 78 -10.141 -3.877 1.178 1.00 0.00 ATOM 268 CA SER 78 -9.498 -4.507 0.021 1.00 0.00 ATOM 269 CB SER 78 -9.403 -3.518 -1.142 1.00 0.00 ATOM 270 OG SER 78 -8.562 -2.426 -0.817 1.00 0.00 ATOM 271 O SER 78 -7.536 -4.707 1.431 1.00 0.00 ATOM 272 C SER 78 -8.098 -5.033 0.385 1.00 0.00 ATOM 273 N ASN 79 -7.560 -5.881 -0.480 1.00 0.00 ATOM 274 CA ASN 79 -6.233 -6.431 -0.329 1.00 0.00 ATOM 275 CB ASN 79 -5.962 -7.481 -1.409 1.00 0.00 ATOM 276 CG ASN 79 -6.783 -8.741 -1.216 1.00 0.00 ATOM 277 ND2 ASN 79 -6.923 -9.523 -2.280 1.00 0.00 ATOM 278 OD1 ASN 79 -7.284 -9.006 -0.123 1.00 0.00 ATOM 279 O ASN 79 -5.447 -4.274 -1.030 1.00 0.00 ATOM 280 C ASN 79 -5.208 -5.296 -0.375 1.00 0.00 ATOM 281 N PRO 80 -4.095 -5.492 0.332 1.00 0.00 ATOM 282 CA PRO 80 -2.912 -4.624 0.221 1.00 0.00 ATOM 283 CB PRO 80 -1.868 -5.305 1.108 1.00 0.00 ATOM 284 CG PRO 80 -2.669 -5.995 2.163 1.00 0.00 ATOM 285 CD PRO 80 -3.884 -6.545 1.472 1.00 0.00 ATOM 286 O PRO 80 -1.977 -3.427 -1.654 1.00 0.00 ATOM 287 C PRO 80 -2.419 -4.508 -1.226 1.00 0.00 ATOM 288 N ASP 81 -2.476 -5.610 -1.965 1.00 0.00 ATOM 289 CA ASP 81 -2.039 -5.629 -3.371 1.00 0.00 ATOM 290 CB ASP 81 -1.946 -7.068 -3.884 1.00 0.00 ATOM 291 CG ASP 81 -0.779 -7.826 -3.284 1.00 0.00 ATOM 292 OD1 ASP 81 0.111 -7.177 -2.692 1.00 0.00 ATOM 293 OD2 ASP 81 -0.752 -9.069 -3.403 1.00 0.00 ATOM 294 O ASP 81 -2.610 -4.307 -5.311 1.00 0.00 ATOM 295 C ASP 81 -2.994 -4.817 -4.244 1.00 0.00 ATOM 296 N SER 82 -4.239 -4.690 -3.794 1.00 0.00 ATOM 297 CA SER 82 -5.209 -3.874 -4.511 1.00 0.00 ATOM 298 CB SER 82 -6.624 -4.153 -4.003 1.00 0.00 ATOM 299 OG SER 82 -7.024 -5.479 -4.310 1.00 0.00 ATOM 300 O SER 82 -5.009 -1.623 -5.347 1.00 0.00 ATOM 301 C SER 82 -4.892 -2.370 -4.378 1.00 0.00 ATOM 302 N VAL 83 -4.519 -1.940 -3.180 1.00 0.00 ATOM 303 CA VAL 83 -4.114 -0.539 -2.957 1.00 0.00 ATOM 304 CB VAL 83 -3.945 -0.232 -1.458 1.00 0.00 ATOM 305 CG1 VAL 83 -3.408 1.177 -1.260 1.00 0.00 ATOM 306 CG2 VAL 83 -5.266 -0.410 -0.725 1.00 0.00 ATOM 307 O VAL 83 -2.713 0.678 -4.472 1.00 0.00 ATOM 308 C VAL 83 -2.818 -0.300 -3.731 1.00 0.00 ATOM 309 N ARG 84 -1.859 -1.219 -3.609 1.00 0.00 ATOM 310 CA ARG 84 -0.565 -1.109 -4.320 1.00 0.00 ATOM 311 CB ARG 84 0.256 -2.387 -4.138 1.00 0.00 ATOM 312 CG ARG 84 1.672 -2.297 -4.683 1.00 0.00 ATOM 313 CD ARG 84 2.457 -3.568 -4.395 1.00 0.00 ATOM 314 NE ARG 84 2.231 -4.054 -3.037 1.00 0.00 ATOM 315 CZ ARG 84 2.730 -5.189 -2.558 1.00 0.00 ATOM 316 NH1 ARG 84 2.473 -5.551 -1.308 1.00 0.00 ATOM 317 NH2 ARG 84 3.486 -5.960 -3.328 1.00 0.00 ATOM 318 O ARG 84 -0.107 0.018 -6.404 1.00 0.00 ATOM 319 C ARG 84 -0.775 -0.831 -5.799 1.00 0.00 ATOM 320 N SER 85 -1.673 -1.606 -6.397 1.00 0.00 ATOM 321 CA SER 85 -1.949 -1.484 -7.805 1.00 0.00 ATOM 322 CB SER 85 -2.827 -2.643 -8.280 1.00 0.00 ATOM 323 OG SER 85 -4.107 -2.597 -7.673 1.00 0.00 ATOM 324 O SER 85 -2.308 0.466 -9.155 1.00 0.00 ATOM 325 C SER 85 -2.629 -0.147 -8.141 1.00 0.00 ATOM 326 N GLN 86 -3.575 0.300 -7.322 1.00 0.00 ATOM 327 CA GLN 86 -4.238 1.573 -7.624 1.00 0.00 ATOM 328 CB GLN 86 -5.410 1.807 -6.669 1.00 0.00 ATOM 329 CG GLN 86 -6.558 0.827 -6.843 1.00 0.00 ATOM 330 CD GLN 86 -7.197 0.915 -8.215 1.00 0.00 ATOM 331 OE1 GLN 86 -7.581 1.996 -8.663 1.00 0.00 ATOM 332 NE2 GLN 86 -7.313 -0.224 -8.886 1.00 0.00 ATOM 333 O GLN 86 -3.207 3.620 -8.395 1.00 0.00 ATOM 334 C GLN 86 -3.216 2.713 -7.530 1.00 0.00 ATOM 335 N LEU 87 -2.317 2.642 -6.544 1.00 0.00 ATOM 336 CA LEU 87 -1.252 3.679 -6.424 1.00 0.00 ATOM 337 CB LEU 87 -0.475 3.502 -5.117 1.00 0.00 ATOM 338 CG LEU 87 -1.254 3.765 -3.826 1.00 0.00 ATOM 339 CD1 LEU 87 -0.405 3.429 -2.609 1.00 0.00 ATOM 340 CD2 LEU 87 -1.718 5.212 -3.764 1.00 0.00 ATOM 341 O LEU 87 0.149 4.750 -8.076 1.00 0.00 ATOM 342 C LEU 87 -0.261 3.683 -7.575 1.00 0.00 ATOM 346 N ARG 98 0.108 2.488 -8.015 1.00 0.00 ATOM 347 CA ARG 98 0.938 2.353 -9.192 1.00 0.00 ATOM 348 CB ARG 98 1.272 0.882 -9.446 1.00 0.00 ATOM 349 CG ARG 98 2.157 0.646 -10.657 1.00 0.00 ATOM 350 CD ARG 98 3.346 -0.236 -10.311 1.00 0.00 ATOM 351 NE ARG 98 4.192 -0.498 -11.474 1.00 0.00 ATOM 352 CZ ARG 98 4.462 -1.713 -11.942 1.00 0.00 ATOM 353 NH1 ARG 98 5.241 -1.854 -13.005 1.00 0.00 ATOM 354 NH2 ARG 98 3.954 -2.781 -11.345 1.00 0.00 ATOM 355 O ARG 98 1.006 3.567 -11.281 1.00 0.00 ATOM 356 C ARG 98 0.298 2.946 -10.468 1.00 0.00 ATOM 357 N GLN 99 -1.023 2.821 -10.601 1.00 0.00 ATOM 358 CA GLN 99 -1.763 3.410 -11.729 1.00 0.00 ATOM 359 CB GLN 99 -3.207 2.904 -11.746 1.00 0.00 ATOM 360 CG GLN 99 -3.344 1.432 -12.099 1.00 0.00 ATOM 361 CD GLN 99 -4.780 0.947 -12.028 1.00 0.00 ATOM 362 OE1 GLN 99 -5.598 1.506 -11.298 1.00 0.00 ATOM 363 NE2 GLN 99 -5.089 -0.096 -12.789 1.00 0.00 ATOM 364 O GLN 99 -1.544 5.633 -12.654 1.00 0.00 ATOM 365 C GLN 99 -1.731 4.948 -11.645 1.00 0.00 ATOM 366 N LEU 100 -1.892 5.477 -10.436 1.00 0.00 ATOM 367 CA LEU 100 -1.763 6.915 -10.223 1.00 0.00 ATOM 368 CB LEU 100 -2.086 7.274 -8.772 1.00 0.00 ATOM 369 CG LEU 100 -3.548 7.127 -8.347 1.00 0.00 ATOM 370 CD1 LEU 100 -3.679 7.201 -6.833 1.00 0.00 ATOM 371 CD2 LEU 100 -4.410 8.194 -9.005 1.00 0.00 ATOM 372 O LEU 100 -0.231 8.533 -11.093 1.00 0.00 ATOM 373 C LEU 100 -0.375 7.408 -10.578 1.00 0.00 ATOM 374 N LEU 101 0.643 6.590 -10.291 1.00 0.00 ATOM 375 CA LEU 101 2.019 6.966 -10.515 1.00 0.00 ATOM 376 CB LEU 101 2.964 5.970 -9.841 1.00 0.00 ATOM 377 CG LEU 101 4.439 6.371 -9.780 1.00 0.00 ATOM 378 CD1 LEU 101 5.092 5.826 -8.519 1.00 0.00 ATOM 379 CD2 LEU 101 5.181 5.877 -11.013 1.00 0.00 ATOM 380 O LEU 101 2.938 7.975 -12.493 1.00 0.00 ATOM 381 C LEU 101 2.290 7.043 -12.011 1.00 0.00 ATOM 382 N ALA 102 1.794 6.050 -12.729 1.00 0.00 ATOM 383 CA ALA 102 1.924 6.001 -14.188 1.00 0.00 ATOM 384 CB ALA 102 1.371 4.689 -14.725 1.00 0.00 ATOM 385 O ALA 102 1.708 7.792 -15.789 1.00 0.00 ATOM 386 C ALA 102 1.197 7.199 -14.835 1.00 0.00 ATOM 387 N ARG 103 0.043 7.561 -14.278 1.00 0.00 ATOM 388 CA ARG 103 -0.715 8.766 -14.628 1.00 0.00 ATOM 389 CB ARG 103 -2.120 8.709 -14.022 1.00 0.00 ATOM 390 CG ARG 103 -3.019 7.653 -14.642 1.00 0.00 ATOM 391 CD ARG 103 -4.389 7.640 -13.984 1.00 0.00 ATOM 392 NE ARG 103 -5.272 6.639 -14.577 1.00 0.00 ATOM 393 CZ ARG 103 -6.497 6.367 -14.137 1.00 0.00 ATOM 394 NH1 ARG 103 -7.228 5.440 -14.740 1.00 0.00 ATOM 395 NH2 ARG 103 -6.985 7.021 -13.092 1.00 0.00 ATOM 396 O ARG 103 -0.528 11.209 -14.465 1.00 0.00 ATOM 397 C ARG 103 -0.031 10.100 -14.174 1.00 0.00 ATOM 398 N GLY 104 1.079 10.000 -13.444 1.00 0.00 ATOM 399 CA GLY 104 1.872 11.189 -13.069 1.00 0.00 ATOM 400 O GLY 104 1.776 13.082 -11.566 1.00 0.00 ATOM 401 C GLY 104 1.296 11.978 -11.899 1.00 0.00 ATOM 402 N ALA 105 0.313 11.388 -11.237 1.00 0.00 ATOM 403 CA ALA 105 -0.440 12.064 -10.206 1.00 0.00 ATOM 404 CB ALA 105 -1.880 11.574 -10.193 1.00 0.00 ATOM 405 O ALA 105 -0.184 12.652 -7.895 1.00 0.00 ATOM 406 C ALA 105 0.152 11.892 -8.812 1.00 0.00 ATOM 407 N ILE 106 1.027 10.894 -8.665 1.00 0.00 ATOM 408 CA ILE 106 1.748 10.646 -7.432 1.00 0.00 ATOM 409 CB ILE 106 1.057 9.565 -6.581 1.00 0.00 ATOM 410 CG1 ILE 106 1.014 8.237 -7.338 1.00 0.00 ATOM 411 CG2 ILE 106 -0.332 10.024 -6.163 1.00 0.00 ATOM 412 CD1 ILE 106 0.533 7.071 -6.502 1.00 0.00 ATOM 413 O ILE 106 3.461 9.969 -8.969 1.00 0.00 ATOM 414 C ILE 106 3.156 10.253 -7.792 1.00 0.00 ATOM 415 N LEU 107 4.042 10.245 -6.806 1.00 0.00 ATOM 416 CA LEU 107 5.393 9.803 -7.050 1.00 0.00 ATOM 417 CB LEU 107 6.258 10.967 -7.539 1.00 0.00 ATOM 418 CG LEU 107 7.728 10.649 -7.821 1.00 0.00 ATOM 419 CD1 LEU 107 7.855 9.688 -8.994 1.00 0.00 ATOM 420 CD2 LEU 107 8.511 11.923 -8.093 1.00 0.00 ATOM 421 O LEU 107 5.374 9.441 -4.710 1.00 0.00 ATOM 422 C LEU 107 5.942 9.200 -5.765 1.00 0.00 ATOM 426 N TYR 114 7.023 8.422 -5.857 1.00 0.00 ATOM 427 CA TYR 114 7.661 7.866 -4.664 1.00 0.00 ATOM 428 CB TYR 114 8.394 6.568 -5.004 1.00 0.00 ATOM 429 CG TYR 114 7.476 5.417 -5.350 1.00 0.00 ATOM 430 CD1 TYR 114 6.177 5.373 -4.862 1.00 0.00 ATOM 431 CD2 TYR 114 7.912 4.379 -6.163 1.00 0.00 ATOM 432 CE1 TYR 114 5.331 4.326 -5.174 1.00 0.00 ATOM 433 CE2 TYR 114 7.080 3.324 -6.485 1.00 0.00 ATOM 434 CZ TYR 114 5.780 3.304 -5.982 1.00 0.00 ATOM 435 OH TYR 114 4.939 2.261 -6.293 1.00 0.00 ATOM 436 O TYR 114 9.291 9.628 -4.718 1.00 0.00 ATOM 437 C TYR 114 8.633 8.854 -4.027 1.00 0.00 ATOM 438 N LYS 115 8.681 8.831 -2.691 1.00 0.00 ATOM 439 CA LYS 115 9.654 9.572 -1.897 1.00 0.00 ATOM 440 CB LYS 115 9.042 10.873 -1.375 1.00 0.00 ATOM 441 CG LYS 115 10.011 11.747 -0.595 1.00 0.00 ATOM 442 CD LYS 115 9.355 13.047 -0.160 1.00 0.00 ATOM 443 CE LYS 115 10.322 13.917 0.627 1.00 0.00 ATOM 444 NZ LYS 115 9.702 15.205 1.039 1.00 0.00 ATOM 445 O LYS 115 9.323 8.412 0.188 1.00 0.00 ATOM 446 C LYS 115 10.058 8.608 -0.796 1.00 0.00 ATOM 447 N THR 116 11.219 7.990 -0.981 1.00 0.00 ATOM 448 CA THR 116 11.697 6.921 -0.096 1.00 0.00 ATOM 449 CB THR 116 11.980 7.448 1.323 1.00 0.00 ATOM 450 CG2 THR 116 10.686 7.851 2.011 1.00 0.00 ATOM 451 OG1 THR 116 12.612 6.422 2.100 1.00 0.00 ATOM 452 O THR 116 10.223 5.339 -1.117 1.00 0.00 ATOM 453 C THR 116 10.657 5.827 -0.063 1.00 0.00 ATOM 454 N ASN 117 10.203 5.499 1.144 1.00 0.00 ATOM 455 CA ASN 117 9.192 4.457 1.353 1.00 0.00 ATOM 456 CB ASN 117 9.278 3.905 2.778 1.00 0.00 ATOM 457 CG ASN 117 10.522 3.071 3.005 1.00 0.00 ATOM 458 ND2 ASN 117 10.947 2.973 4.260 1.00 0.00 ATOM 459 OD1 ASN 117 11.095 2.522 2.063 1.00 0.00 ATOM 460 O ASN 117 6.801 4.140 1.092 1.00 0.00 ATOM 461 C ASN 117 7.754 4.937 1.077 1.00 0.00 ATOM 462 N GLN 118 7.586 6.229 0.830 1.00 0.00 ATOM 463 CA GLN 118 6.253 6.798 0.802 1.00 0.00 ATOM 464 CB GLN 118 6.190 8.059 1.667 1.00 0.00 ATOM 465 CG GLN 118 6.575 7.835 3.120 1.00 0.00 ATOM 466 CD GLN 118 5.606 6.920 3.845 1.00 0.00 ATOM 467 OE1 GLN 118 4.403 7.179 3.883 1.00 0.00 ATOM 468 NE2 GLN 118 6.130 5.845 4.423 1.00 0.00 ATOM 469 O GLN 118 6.665 7.279 -1.532 1.00 0.00 ATOM 470 C GLN 118 5.828 7.119 -0.633 1.00 0.00 ATOM 471 N PRO 119 4.518 7.241 -0.810 1.00 0.00 ATOM 472 CA PRO 119 3.947 7.732 -2.048 1.00 0.00 ATOM 473 CB PRO 119 2.855 6.714 -2.381 1.00 0.00 ATOM 474 CG PRO 119 2.421 6.184 -1.056 1.00 0.00 ATOM 475 CD PRO 119 3.650 6.164 -0.192 1.00 0.00 ATOM 476 O PRO 119 2.628 9.274 -0.837 1.00 0.00 ATOM 477 C PRO 119 3.410 9.118 -1.757 1.00 0.00 ATOM 478 N VAL 120 3.824 10.113 -2.553 1.00 0.00 ATOM 479 CA VAL 120 3.363 11.491 -2.347 1.00 0.00 ATOM 480 CB VAL 120 4.529 12.427 -1.979 1.00 0.00 ATOM 481 CG1 VAL 120 5.277 11.895 -0.766 1.00 0.00 ATOM 482 CG2 VAL 120 5.473 12.593 -3.160 1.00 0.00 ATOM 483 O VAL 120 2.801 11.569 -4.685 1.00 0.00 ATOM 484 C VAL 120 2.638 12.074 -3.557 1.00 0.00 ATOM 485 N ALA 121 1.850 13.121 -3.310 1.00 0.00 ATOM 486 CA ALA 121 1.103 13.798 -4.359 1.00 0.00 ATOM 487 CB ALA 121 0.108 14.776 -3.754 1.00 0.00 ATOM 488 O ALA 121 3.138 15.068 -4.759 1.00 0.00 ATOM 489 C ALA 121 2.155 14.497 -5.260 1.00 0.00 ATOM 490 N THR 122 1.972 14.414 -6.589 1.00 0.00 ATOM 491 CA THR 122 2.913 15.074 -7.520 1.00 0.00 ATOM 492 CB THR 122 3.609 14.051 -8.437 1.00 0.00 ATOM 493 CG2 THR 122 4.596 14.750 -9.361 1.00 0.00 ATOM 494 OG1 THR 122 4.324 13.099 -7.639 1.00 0.00 ATOM 495 O THR 122 0.918 16.093 -8.296 1.00 0.00 ATOM 496 C THR 122 2.140 16.094 -8.337 1.00 0.00 TER END