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 2 Wed Jul 9 12:17:01 2008 MODEL 2 PARENT N/A ATOM 2 N GLY 10 -2.357 -4.406 -12.730 1.00 0.00 ATOM 3 CA GLY 10 -1.322 -5.270 -13.274 1.00 0.00 ATOM 4 O GLY 10 -0.943 -7.549 -12.617 1.00 0.00 ATOM 5 C GLY 10 -0.988 -6.371 -12.274 1.00 0.00 ATOM 6 N GLN 11 -0.764 -5.975 -11.032 1.00 0.00 ATOM 7 CA GLN 11 -0.431 -6.905 -9.967 1.00 0.00 ATOM 8 CB GLN 11 1.087 -7.012 -9.804 1.00 0.00 ATOM 9 CG GLN 11 1.757 -5.719 -9.368 1.00 0.00 ATOM 10 CD GLN 11 3.259 -5.866 -9.211 1.00 0.00 ATOM 11 OE1 GLN 11 3.818 -6.933 -9.465 1.00 0.00 ATOM 12 NE2 GLN 11 3.914 -4.791 -8.789 1.00 0.00 ATOM 13 O GLN 11 -1.349 -5.261 -8.485 1.00 0.00 ATOM 14 C GLN 11 -1.023 -6.437 -8.650 1.00 0.00 ATOM 15 N THR 12 -1.158 -7.358 -7.720 1.00 0.00 ATOM 16 CA THR 12 -1.588 -7.026 -6.376 1.00 0.00 ATOM 17 CB THR 12 -2.904 -7.739 -6.012 1.00 0.00 ATOM 18 CG2 THR 12 -3.330 -7.381 -4.597 1.00 0.00 ATOM 19 OG1 THR 12 -3.934 -7.339 -6.923 1.00 0.00 ATOM 20 O THR 12 0.027 -8.555 -5.460 1.00 0.00 ATOM 21 C THR 12 -0.520 -7.452 -5.375 1.00 0.00 ATOM 22 N VAL 13 -0.210 -6.563 -4.449 1.00 0.00 ATOM 23 CA VAL 13 0.827 -6.812 -3.463 1.00 0.00 ATOM 24 CB VAL 13 1.881 -5.690 -3.458 1.00 0.00 ATOM 25 CG1 VAL 13 2.928 -5.948 -2.384 1.00 0.00 ATOM 26 CG2 VAL 13 2.583 -5.610 -4.805 1.00 0.00 ATOM 27 O VAL 13 -0.557 -6.010 -1.684 1.00 0.00 ATOM 28 C VAL 13 0.206 -6.893 -2.075 1.00 0.00 ATOM 29 N LYS 14 0.518 -7.945 -1.339 1.00 0.00 ATOM 30 CA LYS 14 -0.005 -8.101 0.011 1.00 0.00 ATOM 31 CB LYS 14 -0.210 -9.582 0.340 1.00 0.00 ATOM 32 CG LYS 14 -1.295 -10.255 -0.486 1.00 0.00 ATOM 33 CD LYS 14 -1.445 -11.720 -0.109 1.00 0.00 ATOM 34 CE LYS 14 -2.544 -12.389 -0.918 1.00 0.00 ATOM 35 NZ LYS 14 -2.693 -13.829 -0.569 1.00 0.00 ATOM 36 O LYS 14 2.150 -7.380 0.769 1.00 0.00 ATOM 37 C LYS 14 0.957 -7.515 1.030 1.00 0.00 ATOM 38 N VAL 15 0.435 -7.182 2.193 1.00 0.00 ATOM 39 CA VAL 15 1.264 -6.735 3.296 1.00 0.00 ATOM 40 CB VAL 15 0.560 -5.646 4.125 1.00 0.00 ATOM 41 CG1 VAL 15 1.438 -5.210 5.288 1.00 0.00 ATOM 42 CG2 VAL 15 0.262 -4.429 3.264 1.00 0.00 ATOM 43 O VAL 15 0.693 -8.375 4.942 1.00 0.00 ATOM 44 C VAL 15 1.562 -7.923 4.198 1.00 0.00 ATOM 45 N VAL 16 2.778 -8.437 4.119 1.00 0.00 ATOM 46 CA VAL 16 3.137 -9.629 4.869 1.00 0.00 ATOM 47 CB VAL 16 4.349 -10.345 4.244 1.00 0.00 ATOM 48 CG1 VAL 16 4.048 -10.752 2.810 1.00 0.00 ATOM 49 CG2 VAL 16 5.563 -9.428 4.238 1.00 0.00 ATOM 50 O VAL 16 3.558 -10.130 7.182 1.00 0.00 ATOM 51 C VAL 16 3.493 -9.268 6.307 1.00 0.00 ATOM 52 N LYS 17 3.713 -7.982 6.545 1.00 0.00 ATOM 53 CA LYS 17 4.043 -7.521 7.871 1.00 0.00 ATOM 54 CB LYS 17 4.959 -8.525 8.574 1.00 0.00 ATOM 55 CG LYS 17 6.333 -8.663 7.941 1.00 0.00 ATOM 56 CD LYS 17 7.182 -9.684 8.680 1.00 0.00 ATOM 57 CE LYS 17 8.561 -9.813 8.054 1.00 0.00 ATOM 58 NZ LYS 17 9.406 -10.808 8.770 1.00 0.00 ATOM 59 O LYS 17 4.742 -5.495 6.834 1.00 0.00 ATOM 60 C LYS 17 4.756 -6.195 7.847 1.00 0.00 ATOM 61 N LEU 18 5.385 -5.854 8.952 1.00 0.00 ATOM 62 CA LEU 18 6.109 -4.602 9.059 1.00 0.00 ATOM 63 CB LEU 18 5.938 -4.003 10.457 1.00 0.00 ATOM 64 CG LEU 18 4.504 -3.705 10.896 1.00 0.00 ATOM 65 CD1 LEU 18 4.476 -3.176 12.322 1.00 0.00 ATOM 66 CD2 LEU 18 3.870 -2.661 9.990 1.00 0.00 ATOM 67 O LEU 18 8.098 -5.938 9.021 1.00 0.00 ATOM 68 C LEU 18 7.591 -4.834 8.807 1.00 0.00 ATOM 69 N HIS 19 12.849 -1.944 9.817 1.00 0.00 ATOM 70 CA HIS 19 13.246 -0.550 9.981 1.00 0.00 ATOM 71 CB HIS 19 13.478 0.104 8.618 1.00 0.00 ATOM 72 CG HIS 19 14.695 -0.399 7.905 1.00 0.00 ATOM 73 CD2 HIS 19 14.946 -1.167 6.695 1.00 0.00 ATOM 74 ND1 HIS 19 15.975 -0.171 8.366 1.00 0.00 ATOM 75 CE1 HIS 19 16.851 -0.741 7.521 1.00 0.00 ATOM 76 NE2 HIS 19 16.242 -1.340 6.515 1.00 0.00 ATOM 77 O HIS 19 12.354 1.454 10.953 1.00 0.00 ATOM 78 C HIS 19 12.179 0.259 10.710 1.00 0.00 ATOM 79 N GLY 20 11.076 -0.392 11.059 1.00 0.00 ATOM 80 CA GLY 20 9.994 0.278 11.766 1.00 0.00 ATOM 81 O GLY 20 10.973 -0.107 13.934 1.00 0.00 ATOM 82 C GLY 20 10.466 0.706 13.158 1.00 0.00 ATOM 83 N THR 21 10.328 1.987 13.461 1.00 0.00 ATOM 84 CA THR 21 10.886 2.528 14.694 1.00 0.00 ATOM 85 CB THR 21 12.205 3.279 14.434 1.00 0.00 ATOM 86 CG2 THR 21 13.210 2.367 13.745 1.00 0.00 ATOM 87 OG1 THR 21 11.956 4.412 13.593 1.00 0.00 ATOM 88 O THR 21 9.009 4.026 14.734 1.00 0.00 ATOM 89 C THR 21 9.932 3.513 15.367 1.00 0.00 ATOM 90 N GLY 22 10.147 3.724 16.666 1.00 0.00 ATOM 91 CA GLY 22 9.504 4.804 17.427 1.00 0.00 ATOM 92 O GLY 22 7.269 5.698 17.313 1.00 0.00 ATOM 93 C GLY 22 7.976 4.695 17.433 1.00 0.00 ATOM 94 N ALA 23 7.462 3.476 17.584 1.00 0.00 ATOM 95 CA ALA 23 6.028 3.289 17.714 1.00 0.00 ATOM 96 CB ALA 23 5.465 4.228 18.770 1.00 0.00 ATOM 97 O ALA 23 4.076 3.828 16.450 1.00 0.00 ATOM 98 C ALA 23 5.278 3.562 16.427 1.00 0.00 ATOM 99 N LEU 24 5.976 3.481 15.299 1.00 0.00 ATOM 100 CA LEU 24 5.357 3.720 14.004 1.00 0.00 ATOM 101 CB LEU 24 6.411 3.706 12.895 1.00 0.00 ATOM 102 CG LEU 24 7.441 4.837 12.924 1.00 0.00 ATOM 103 CD1 LEU 24 8.494 4.634 11.846 1.00 0.00 ATOM 104 CD2 LEU 24 6.770 6.181 12.687 1.00 0.00 ATOM 105 O LEU 24 3.406 2.893 12.899 1.00 0.00 ATOM 106 C LEU 24 4.319 2.650 13.681 1.00 0.00 ATOM 107 N LYS 25 4.447 1.478 14.300 1.00 0.00 ATOM 108 CA LYS 25 3.467 0.415 14.112 1.00 0.00 ATOM 109 CB LYS 25 3.847 -0.814 14.941 1.00 0.00 ATOM 110 CG LYS 25 2.902 -1.994 14.770 1.00 0.00 ATOM 111 CD LYS 25 3.380 -3.202 15.558 1.00 0.00 ATOM 112 CE LYS 25 2.419 -4.371 15.411 1.00 0.00 ATOM 113 NZ LYS 25 2.868 -5.558 16.189 1.00 0.00 ATOM 114 O LYS 25 1.079 0.575 13.949 1.00 0.00 ATOM 115 C LYS 25 2.098 0.903 14.552 1.00 0.00 ATOM 116 N ARG 26 2.098 1.707 15.603 1.00 0.00 ATOM 117 CA ARG 26 0.884 2.270 16.150 1.00 0.00 ATOM 118 CB ARG 26 1.169 2.965 17.483 1.00 0.00 ATOM 119 CG ARG 26 1.486 2.012 18.624 1.00 0.00 ATOM 120 CD ARG 26 1.834 2.770 19.895 1.00 0.00 ATOM 121 NE ARG 26 2.147 1.868 21.001 1.00 0.00 ATOM 122 CZ ARG 26 2.558 2.271 22.199 1.00 0.00 ATOM 123 NH1 ARG 26 2.820 1.378 23.145 1.00 0.00 ATOM 124 NH2 ARG 26 2.709 3.564 22.449 1.00 0.00 ATOM 125 O ARG 26 -0.931 3.385 15.056 1.00 0.00 ATOM 126 C ARG 26 0.286 3.294 15.196 1.00 0.00 ATOM 127 N ARG 27 1.151 4.045 14.525 1.00 0.00 ATOM 128 CA ARG 27 0.707 5.003 13.523 1.00 0.00 ATOM 129 CB ARG 27 1.884 5.850 13.034 1.00 0.00 ATOM 130 CG ARG 27 2.400 6.846 14.057 1.00 0.00 ATOM 131 CD ARG 27 3.615 7.597 13.535 1.00 0.00 ATOM 132 NE ARG 27 4.127 8.556 14.511 1.00 0.00 ATOM 133 CZ ARG 27 5.225 9.283 14.337 1.00 0.00 ATOM 134 NH1 ARG 27 5.616 10.131 15.279 1.00 0.00 ATOM 135 NH2 ARG 27 5.932 9.161 13.221 1.00 0.00 ATOM 136 O ARG 27 -0.938 4.643 11.811 1.00 0.00 ATOM 137 C ARG 27 0.106 4.261 12.337 1.00 0.00 ATOM 138 N ILE 28 0.769 3.181 11.949 1.00 0.00 ATOM 139 CA ILE 28 0.326 2.361 10.826 1.00 0.00 ATOM 140 CB ILE 28 1.351 1.262 10.491 1.00 0.00 ATOM 141 CG1 ILE 28 2.638 1.882 9.942 1.00 0.00 ATOM 142 CG2 ILE 28 0.790 0.313 9.444 1.00 0.00 ATOM 143 CD1 ILE 28 3.789 0.906 9.833 1.00 0.00 ATOM 144 O ILE 28 -1.910 1.657 10.335 1.00 0.00 ATOM 145 C ILE 28 -0.998 1.686 11.157 1.00 0.00 ATOM 146 N MET 29 -1.102 1.167 12.373 1.00 0.00 ATOM 147 CA MET 29 -2.322 0.517 12.838 1.00 0.00 ATOM 148 CB MET 29 -2.136 -0.016 14.260 1.00 0.00 ATOM 149 CG MET 29 -1.186 -1.198 14.361 1.00 0.00 ATOM 150 SD MET 29 -0.916 -1.731 16.062 1.00 0.00 ATOM 151 CE MET 29 -2.526 -2.407 16.463 1.00 0.00 ATOM 152 O MET 29 -4.599 1.176 12.452 1.00 0.00 ATOM 153 C MET 29 -3.477 1.506 12.839 1.00 0.00 ATOM 154 N ASP 30 -3.182 2.721 13.278 1.00 0.00 ATOM 155 CA ASP 30 -4.152 3.804 13.261 1.00 0.00 ATOM 156 CB ASP 30 -3.538 5.082 13.837 1.00 0.00 ATOM 157 CG ASP 30 -3.360 5.016 15.340 1.00 0.00 ATOM 158 OD1 ASP 30 -3.922 4.092 15.965 1.00 0.00 ATOM 159 OD2 ASP 30 -2.659 5.888 15.894 1.00 0.00 ATOM 160 O ASP 30 -5.780 4.410 11.604 1.00 0.00 ATOM 161 C ASP 30 -4.614 4.096 11.834 1.00 0.00 ATOM 162 N MET 31 -3.694 3.966 10.884 1.00 0.00 ATOM 163 CA MET 31 -3.992 4.256 9.486 1.00 0.00 ATOM 164 CB MET 31 -2.710 4.613 8.729 1.00 0.00 ATOM 165 CG MET 31 -2.076 5.924 9.166 1.00 0.00 ATOM 166 SD MET 31 -3.175 7.337 8.938 1.00 0.00 ATOM 167 CE MET 31 -3.230 7.437 7.151 1.00 0.00 ATOM 168 O MET 31 -5.138 3.178 7.669 1.00 0.00 ATOM 169 C MET 31 -4.630 3.057 8.786 1.00 0.00 ATOM 170 N GLY 32 -4.600 1.907 9.442 1.00 0.00 ATOM 171 CA GLY 32 -5.219 0.715 8.887 1.00 0.00 ATOM 172 O GLY 32 -4.635 -0.850 7.179 1.00 0.00 ATOM 173 C GLY 32 -4.242 -0.138 8.101 1.00 0.00 ATOM 174 N ILE 33 -2.970 -0.063 8.463 1.00 0.00 ATOM 175 CA ILE 33 -1.941 -0.853 7.800 1.00 0.00 ATOM 176 CB ILE 33 -0.702 -0.000 7.467 1.00 0.00 ATOM 177 CG1 ILE 33 -1.087 1.166 6.556 1.00 0.00 ATOM 178 CG2 ILE 33 0.348 -0.841 6.755 1.00 0.00 ATOM 179 CD1 ILE 33 0.023 2.173 6.352 1.00 0.00 ATOM 180 O ILE 33 -0.747 -1.806 9.658 1.00 0.00 ATOM 181 C ILE 33 -1.490 -2.003 8.695 1.00 0.00 ATOM 182 N THR 34 -1.969 -3.199 8.386 1.00 0.00 ATOM 183 CA THR 34 -1.637 -4.379 9.157 1.00 0.00 ATOM 184 CB THR 34 -2.783 -4.774 10.106 1.00 0.00 ATOM 185 CG2 THR 34 -3.137 -3.617 11.027 1.00 0.00 ATOM 186 OG1 THR 34 -3.942 -5.127 9.341 1.00 0.00 ATOM 187 O THR 34 -1.809 -5.562 7.075 1.00 0.00 ATOM 188 C THR 34 -1.365 -5.558 8.227 1.00 0.00 ATOM 189 N ARG 35 -0.610 -6.561 8.702 1.00 0.00 ATOM 190 CA ARG 35 -0.314 -7.765 7.919 1.00 0.00 ATOM 191 CB ARG 35 0.609 -8.700 8.703 1.00 0.00 ATOM 192 CG ARG 35 -0.044 -9.339 9.919 1.00 0.00 ATOM 193 CD ARG 35 0.956 -10.166 10.711 1.00 0.00 ATOM 194 NE ARG 35 1.913 -9.327 11.429 1.00 0.00 ATOM 195 CZ ARG 35 2.928 -9.797 12.146 1.00 0.00 ATOM 196 NH1 ARG 35 3.748 -8.959 12.766 1.00 0.00 ATOM 197 NH2 ARG 35 3.121 -11.105 12.243 1.00 0.00 ATOM 198 O ARG 35 -2.464 -8.715 8.416 1.00 0.00 ATOM 199 C ARG 35 -1.579 -8.544 7.574 1.00 0.00 ATOM 200 N GLY 36 -1.662 -9.003 6.337 1.00 0.00 ATOM 201 CA GLY 36 -2.820 -9.758 5.909 1.00 0.00 ATOM 202 O GLY 36 -4.419 -9.650 4.141 1.00 0.00 ATOM 203 C GLY 36 -3.616 -9.035 4.844 1.00 0.00 ATOM 204 N CYS 37 -3.393 -7.732 4.717 1.00 0.00 ATOM 205 CA CYS 37 -4.092 -6.936 3.739 1.00 0.00 ATOM 206 CB CYS 37 -4.166 -5.476 4.190 1.00 0.00 ATOM 207 SG CYS 37 -5.073 -5.216 5.732 1.00 0.00 ATOM 208 O CYS 37 -2.292 -7.584 2.289 1.00 0.00 ATOM 209 C CYS 37 -3.370 -6.993 2.405 1.00 0.00 ATOM 210 N GLU 38 -3.960 -6.371 1.415 1.00 0.00 ATOM 211 CA GLU 38 -3.424 -6.386 0.062 1.00 0.00 ATOM 212 CB GLU 38 -4.014 -7.552 -0.735 1.00 0.00 ATOM 213 CG GLU 38 -5.518 -7.462 -0.941 1.00 0.00 ATOM 214 CD GLU 38 -6.083 -8.682 -1.644 1.00 0.00 ATOM 215 OE1 GLU 38 -5.295 -9.589 -1.983 1.00 0.00 ATOM 216 OE2 GLU 38 -7.313 -8.729 -1.853 1.00 0.00 ATOM 217 O GLU 38 -4.791 -4.474 -0.427 1.00 0.00 ATOM 218 C GLU 38 -3.754 -5.093 -0.672 1.00 0.00 ATOM 219 N ILE 39 -2.864 -4.686 -1.564 1.00 0.00 ATOM 220 CA ILE 39 -3.062 -3.484 -2.355 1.00 0.00 ATOM 221 CB ILE 39 -1.978 -2.431 -2.063 1.00 0.00 ATOM 222 CG1 ILE 39 -2.021 -2.016 -0.590 1.00 0.00 ATOM 223 CG2 ILE 39 -2.195 -1.191 -2.919 1.00 0.00 ATOM 224 CD1 ILE 39 -0.850 -1.157 -0.163 1.00 0.00 ATOM 225 O ILE 39 -2.083 -4.493 -4.303 1.00 0.00 ATOM 226 C ILE 39 -3.007 -3.822 -3.840 1.00 0.00 ATOM 227 N TYR 40 -3.999 -3.359 -4.569 1.00 0.00 ATOM 228 CA TYR 40 -4.069 -3.572 -6.009 1.00 0.00 ATOM 229 CB TYR 40 -5.513 -3.832 -6.444 1.00 0.00 ATOM 230 CG TYR 40 -5.666 -4.111 -7.922 1.00 0.00 ATOM 231 CD1 TYR 40 -5.317 -5.345 -8.452 1.00 0.00 ATOM 232 CD2 TYR 40 -6.161 -3.138 -8.781 1.00 0.00 ATOM 233 CE1 TYR 40 -5.454 -5.610 -9.802 1.00 0.00 ATOM 234 CE2 TYR 40 -6.305 -3.385 -10.134 1.00 0.00 ATOM 235 CZ TYR 40 -5.946 -4.632 -10.640 1.00 0.00 ATOM 236 OH TYR 40 -6.084 -4.893 -11.985 1.00 0.00 ATOM 237 O TYR 40 -4.096 -1.248 -6.566 1.00 0.00 ATOM 238 C TYR 40 -3.549 -2.335 -6.729 1.00 0.00 ATOM 239 N ILE 41 -2.494 -2.500 -7.514 1.00 0.00 ATOM 240 CA ILE 41 -1.800 -1.366 -8.116 1.00 0.00 ATOM 241 CB ILE 41 -0.592 -1.825 -8.955 1.00 0.00 ATOM 242 CG1 ILE 41 0.441 -2.520 -8.067 1.00 0.00 ATOM 243 CG2 ILE 41 0.073 -0.632 -9.626 1.00 0.00 ATOM 244 CD1 ILE 41 1.056 -1.615 -7.022 1.00 0.00 ATOM 245 O ILE 41 -3.369 -1.092 -9.933 1.00 0.00 ATOM 246 C ILE 41 -2.698 -0.548 -9.049 1.00 0.00 ATOM 247 N ARG 42 -2.741 0.756 -8.803 1.00 0.00 ATOM 248 CA ARG 42 -3.289 1.699 -9.759 1.00 0.00 ATOM 249 CB ARG 42 -4.066 2.803 -9.038 1.00 0.00 ATOM 250 CG ARG 42 -4.729 3.805 -9.969 1.00 0.00 ATOM 251 CD ARG 42 -5.576 4.802 -9.195 1.00 0.00 ATOM 252 NE ARG 42 -6.201 5.787 -10.073 1.00 0.00 ATOM 253 CZ ARG 42 -6.946 6.801 -9.645 1.00 0.00 ATOM 254 NH1 ARG 42 -7.477 7.648 -10.518 1.00 0.00 ATOM 255 NH2 ARG 42 -7.158 6.968 -8.348 1.00 0.00 ATOM 256 O ARG 42 -2.123 2.261 -11.772 1.00 0.00 ATOM 257 C ARG 42 -2.142 2.323 -10.545 1.00 0.00 ATOM 258 N LYS 43 -1.174 2.899 -9.816 1.00 0.00 ATOM 259 CA LYS 43 0.050 3.441 -10.422 1.00 0.00 ATOM 260 CB LYS 43 -0.296 4.423 -11.543 1.00 0.00 ATOM 261 CG LYS 43 -0.993 5.687 -11.069 1.00 0.00 ATOM 262 CD LYS 43 -1.297 6.619 -12.229 1.00 0.00 ATOM 263 CE LYS 43 -2.032 7.865 -11.759 1.00 0.00 ATOM 264 NZ LYS 43 -2.356 8.778 -12.889 1.00 0.00 ATOM 265 O LYS 43 0.423 4.661 -8.376 1.00 0.00 ATOM 266 C LYS 43 0.911 4.185 -9.402 1.00 0.00 ATOM 267 N VAL 44 2.204 4.270 -9.703 1.00 0.00 ATOM 268 CA VAL 44 3.132 5.118 -8.963 1.00 0.00 ATOM 269 CB VAL 44 4.293 4.298 -8.368 1.00 0.00 ATOM 270 CG1 VAL 44 5.275 5.209 -7.650 1.00 0.00 ATOM 271 CG2 VAL 44 3.768 3.276 -7.371 1.00 0.00 ATOM 272 O VAL 44 3.924 5.862 -11.100 1.00 0.00 ATOM 273 C VAL 44 3.698 6.161 -9.926 1.00 0.00 ATOM 274 N ALA 45 3.895 7.382 -9.455 1.00 0.00 ATOM 275 CA ALA 45 4.496 8.425 -10.282 1.00 0.00 ATOM 276 CB ALA 45 4.278 9.792 -9.652 1.00 0.00 ATOM 277 O ALA 45 6.691 7.933 -9.441 1.00 0.00 ATOM 278 C ALA 45 5.999 8.194 -10.428 1.00 0.00 ATOM 279 N PRO 46 6.520 8.307 -11.663 1.00 0.00 ATOM 280 CA PRO 46 7.929 8.006 -11.976 1.00 0.00 ATOM 281 CB PRO 46 7.999 8.110 -13.501 1.00 0.00 ATOM 282 CG PRO 46 6.879 9.026 -13.865 1.00 0.00 ATOM 283 CD PRO 46 5.776 8.745 -12.883 1.00 0.00 ATOM 284 O PRO 46 10.095 8.680 -11.187 1.00 0.00 ATOM 285 C PRO 46 8.906 8.983 -11.326 1.00 0.00 ATOM 286 N LEU 47 8.393 10.150 -10.942 1.00 0.00 ATOM 287 CA LEU 47 9.179 11.165 -10.237 1.00 0.00 ATOM 288 CB LEU 47 8.275 12.297 -9.745 1.00 0.00 ATOM 289 CG LEU 47 7.686 13.210 -10.821 1.00 0.00 ATOM 290 CD1 LEU 47 6.683 14.179 -10.214 1.00 0.00 ATOM 291 CD2 LEU 47 8.781 14.022 -11.496 1.00 0.00 ATOM 292 O LEU 47 11.061 10.790 -8.799 1.00 0.00 ATOM 293 C LEU 47 9.877 10.558 -9.041 1.00 0.00 ATOM 294 N GLY 48 9.124 9.768 -8.312 1.00 0.00 ATOM 295 CA GLY 48 9.618 9.146 -7.122 1.00 0.00 ATOM 296 O GLY 48 8.723 6.993 -6.709 1.00 0.00 ATOM 297 C GLY 48 8.598 8.211 -6.563 1.00 0.00 ATOM 301 N ILE 51 1.663 6.154 -4.026 1.00 0.00 ATOM 302 CA ILE 51 1.234 4.810 -4.358 1.00 0.00 ATOM 303 CB ILE 51 1.683 3.794 -3.292 1.00 0.00 ATOM 304 CG1 ILE 51 3.211 3.760 -3.200 1.00 0.00 ATOM 305 CG2 ILE 51 1.191 2.400 -3.644 1.00 0.00 ATOM 306 CD1 ILE 51 3.733 2.960 -2.026 1.00 0.00 ATOM 307 O ILE 51 -0.956 4.741 -3.433 1.00 0.00 ATOM 308 C ILE 51 -0.272 4.773 -4.450 1.00 0.00 ATOM 309 N GLN 52 -0.784 4.820 -5.664 1.00 0.00 ATOM 310 CA GLN 52 -2.203 4.672 -5.883 1.00 0.00 ATOM 311 CB GLN 52 -2.623 5.382 -7.171 1.00 0.00 ATOM 312 CG GLN 52 -2.434 6.890 -7.139 1.00 0.00 ATOM 313 CD GLN 52 -3.334 7.569 -6.127 1.00 0.00 ATOM 314 OE1 GLN 52 -4.548 7.367 -6.128 1.00 0.00 ATOM 315 NE2 GLN 52 -2.740 8.379 -5.258 1.00 0.00 ATOM 316 O GLN 52 -1.999 2.497 -6.847 1.00 0.00 ATOM 317 C GLN 52 -2.543 3.204 -5.997 1.00 0.00 ATOM 318 N ILE 53 -3.415 2.743 -5.126 1.00 0.00 ATOM 319 CA ILE 53 -3.818 1.346 -5.109 1.00 0.00 ATOM 320 CB ILE 53 -3.037 0.547 -4.048 1.00 0.00 ATOM 321 CG1 ILE 53 -3.258 1.147 -2.659 1.00 0.00 ATOM 322 CG2 ILE 53 -1.546 0.571 -4.354 1.00 0.00 ATOM 323 CD1 ILE 53 -4.424 0.541 -1.909 1.00 0.00 ATOM 324 O ILE 53 -5.962 2.189 -4.472 1.00 0.00 ATOM 325 C ILE 53 -5.296 1.210 -4.791 1.00 0.00 ATOM 326 N ASN 54 -5.797 -0.004 -4.896 1.00 0.00 ATOM 327 CA ASN 54 -7.174 -0.312 -4.569 1.00 0.00 ATOM 328 CB ASN 54 -7.918 -0.822 -5.804 1.00 0.00 ATOM 329 CG ASN 54 -7.988 0.212 -6.911 1.00 0.00 ATOM 330 ND2 ASN 54 -7.305 -0.059 -8.017 1.00 0.00 ATOM 331 OD1 ASN 54 -8.648 1.242 -6.770 1.00 0.00 ATOM 332 O ASN 54 -6.236 -2.185 -3.412 1.00 0.00 ATOM 333 C ASN 54 -7.173 -1.388 -3.488 1.00 0.00 ATOM 334 N VAL 55 -8.191 -1.404 -2.647 1.00 0.00 ATOM 335 CA VAL 55 -8.216 -2.302 -1.503 1.00 0.00 ATOM 336 CB VAL 55 -8.306 -1.525 -0.176 1.00 0.00 ATOM 337 CG1 VAL 55 -7.104 -0.607 -0.016 1.00 0.00 ATOM 338 CG2 VAL 55 -9.567 -0.676 -0.142 1.00 0.00 ATOM 339 O VAL 55 -9.334 -4.391 -1.075 1.00 0.00 ATOM 340 C VAL 55 -9.414 -3.253 -1.550 1.00 0.00 ATOM 341 N ARG 56 -10.505 -2.783 -2.145 1.00 0.00 ATOM 342 CA ARG 56 -11.760 -3.525 -2.197 1.00 0.00 ATOM 343 CB ARG 56 -12.255 -3.838 -0.783 1.00 0.00 ATOM 344 CG ARG 56 -13.519 -4.681 -0.741 1.00 0.00 ATOM 345 CD ARG 56 -13.903 -5.030 0.687 1.00 0.00 ATOM 346 NE ARG 56 -15.134 -5.815 0.748 1.00 0.00 ATOM 347 CZ ARG 56 -15.692 -6.243 1.875 1.00 0.00 ATOM 348 NH1 ARG 56 -16.811 -6.951 1.832 1.00 0.00 ATOM 349 NH2 ARG 56 -15.130 -5.962 3.043 1.00 0.00 ATOM 350 O ARG 56 -13.435 -3.159 -3.882 1.00 0.00 ATOM 351 C ARG 56 -12.821 -2.702 -2.917 1.00 0.00 ATOM 352 N GLY 57 -13.033 -1.486 -2.431 1.00 0.00 ATOM 353 CA GLY 57 -14.032 -0.584 -3.005 1.00 0.00 ATOM 354 O GLY 57 -14.305 1.780 -3.330 1.00 0.00 ATOM 355 C GLY 57 -13.563 0.868 -2.970 1.00 0.00 ATOM 356 N TYR 58 -12.335 1.078 -2.540 1.00 0.00 ATOM 357 CA TYR 58 -11.807 2.423 -2.378 1.00 0.00 ATOM 358 CB TYR 58 -12.089 2.943 -0.966 1.00 0.00 ATOM 359 CG TYR 58 -11.602 4.354 -0.726 1.00 0.00 ATOM 360 CD1 TYR 58 -12.310 5.444 -1.216 1.00 0.00 ATOM 361 CD2 TYR 58 -10.437 4.592 -0.008 1.00 0.00 ATOM 362 CE1 TYR 58 -11.874 6.737 -1.000 1.00 0.00 ATOM 363 CE2 TYR 58 -9.986 5.878 0.218 1.00 0.00 ATOM 364 CZ TYR 58 -10.715 6.954 -0.286 1.00 0.00 ATOM 365 OH TYR 58 -10.278 8.242 -0.070 1.00 0.00 ATOM 366 O TYR 58 -9.565 1.552 -2.164 1.00 0.00 ATOM 367 C TYR 58 -10.295 2.450 -2.602 1.00 0.00 ATOM 368 N GLU 59 -9.836 3.485 -3.296 1.00 0.00 ATOM 369 CA GLU 59 -8.426 3.634 -3.619 1.00 0.00 ATOM 370 CB GLU 59 -8.245 4.586 -4.802 1.00 0.00 ATOM 371 CG GLU 59 -8.842 4.080 -6.104 1.00 0.00 ATOM 372 CD GLU 59 -8.606 5.029 -7.263 1.00 0.00 ATOM 373 OE1 GLU 59 -8.019 6.108 -7.036 1.00 0.00 ATOM 374 OE2 GLU 59 -9.008 4.694 -8.397 1.00 0.00 ATOM 375 O GLU 59 -8.166 4.977 -1.642 1.00 0.00 ATOM 376 C GLU 59 -7.640 4.196 -2.437 1.00 0.00 ATOM 377 N LEU 60 -6.380 3.805 -2.333 1.00 0.00 ATOM 378 CA LEU 60 -5.528 4.234 -1.240 1.00 0.00 ATOM 379 CB LEU 60 -5.225 3.061 -0.305 1.00 0.00 ATOM 380 CG LEU 60 -4.284 3.354 0.866 1.00 0.00 ATOM 381 CD1 LEU 60 -4.944 4.295 1.862 1.00 0.00 ATOM 382 CD2 LEU 60 -3.919 2.071 1.596 1.00 0.00 ATOM 383 O LEU 60 -3.752 4.339 -2.839 1.00 0.00 ATOM 384 C LEU 60 -4.213 4.775 -1.789 1.00 0.00 ATOM 385 N SER 61 -3.633 5.738 -1.084 1.00 0.00 ATOM 386 CA SER 61 -2.372 6.356 -1.490 1.00 0.00 ATOM 387 CB SER 61 -2.630 7.701 -2.171 1.00 0.00 ATOM 388 OG SER 61 -3.206 8.630 -1.268 1.00 0.00 ATOM 389 O SER 61 -1.959 6.866 0.815 1.00 0.00 ATOM 390 C SER 61 -1.470 6.598 -0.285 1.00 0.00 ATOM 391 N LEU 62 -0.155 6.518 -0.495 1.00 0.00 ATOM 392 CA LEU 62 0.820 6.708 0.576 1.00 0.00 ATOM 393 CB LEU 62 0.899 5.459 1.457 1.00 0.00 ATOM 394 CG LEU 62 1.596 4.243 0.844 1.00 0.00 ATOM 395 CD1 LEU 62 1.916 3.211 1.915 1.00 0.00 ATOM 396 CD2 LEU 62 0.708 3.584 -0.200 1.00 0.00 ATOM 397 O LEU 62 2.327 7.034 -1.251 1.00 0.00 ATOM 398 C LEU 62 2.195 6.977 -0.026 1.00 0.00 ATOM 399 N ARG 63 3.209 7.158 0.813 1.00 0.00 ATOM 400 CA ARG 63 4.542 7.476 0.310 1.00 0.00 ATOM 401 CB ARG 63 5.107 8.704 1.031 1.00 0.00 ATOM 402 CG ARG 63 4.286 9.968 0.837 1.00 0.00 ATOM 403 CD ARG 63 4.866 11.129 1.628 1.00 0.00 ATOM 404 NE ARG 63 4.222 12.396 1.292 1.00 0.00 ATOM 405 CZ ARG 63 3.123 12.855 1.883 1.00 0.00 ATOM 406 NH1 ARG 63 2.607 14.019 1.512 1.00 0.00 ATOM 407 NH2 ARG 63 2.543 12.147 2.843 1.00 0.00 ATOM 408 O ARG 63 5.257 5.381 1.234 1.00 0.00 ATOM 409 C ARG 63 5.517 6.342 0.515 1.00 0.00 ATOM 410 N LYS 64 6.665 6.511 -0.106 1.00 0.00 ATOM 411 CA LYS 64 7.749 5.524 -0.034 1.00 0.00 ATOM 412 CB LYS 64 8.926 5.957 -0.913 1.00 0.00 ATOM 413 CG LYS 64 10.080 4.969 -0.935 1.00 0.00 ATOM 414 CD LYS 64 11.176 5.422 -1.883 1.00 0.00 ATOM 415 CE LYS 64 12.345 4.448 -1.884 1.00 0.00 ATOM 416 NZ LYS 64 13.434 4.888 -2.800 1.00 0.00 ATOM 417 O LYS 64 8.655 4.272 1.797 1.00 0.00 ATOM 418 C LYS 64 8.265 5.362 1.393 1.00 0.00 ATOM 419 N SER 65 8.278 6.455 2.141 1.00 0.00 ATOM 420 CA SER 65 8.774 6.433 3.511 1.00 0.00 ATOM 421 CB SER 65 8.945 7.859 4.042 1.00 0.00 ATOM 422 OG SER 65 7.693 8.513 4.158 1.00 0.00 ATOM 423 O SER 65 8.224 5.027 5.371 1.00 0.00 ATOM 424 C SER 65 7.809 5.698 4.429 1.00 0.00 ATOM 425 N ALA 66 6.526 5.820 4.138 1.00 0.00 ATOM 426 CA ALA 66 5.498 5.114 4.889 1.00 0.00 ATOM 427 CB ALA 66 4.128 5.711 4.605 1.00 0.00 ATOM 428 O ALA 66 5.308 2.757 5.313 1.00 0.00 ATOM 429 C ALA 66 5.491 3.646 4.486 1.00 0.00 ATOM 430 N ALA 67 5.731 3.405 3.205 1.00 0.00 ATOM 431 CA ALA 67 5.862 2.049 2.689 1.00 0.00 ATOM 432 CB ALA 67 6.025 2.071 1.177 1.00 0.00 ATOM 433 O ALA 67 7.095 0.142 3.468 1.00 0.00 ATOM 434 C ALA 67 7.078 1.358 3.293 1.00 0.00 ATOM 435 N GLU 68 8.091 2.150 3.613 1.00 0.00 ATOM 436 CA GLU 68 9.333 1.629 4.170 1.00 0.00 ATOM 437 CB GLU 68 10.388 2.735 4.252 1.00 0.00 ATOM 438 CG GLU 68 10.886 3.221 2.901 1.00 0.00 ATOM 439 CD GLU 68 11.847 4.388 3.019 1.00 0.00 ATOM 440 OE1 GLU 68 12.104 4.832 4.159 1.00 0.00 ATOM 441 OE2 GLU 68 12.342 4.857 1.974 1.00 0.00 ATOM 442 O GLU 68 10.026 0.446 6.131 1.00 0.00 ATOM 443 C GLU 68 9.129 1.072 5.573 1.00 0.00 ATOM 444 N MET 69 7.956 1.314 6.148 1.00 0.00 ATOM 445 CA MET 69 7.614 0.757 7.449 1.00 0.00 ATOM 446 CB MET 69 6.692 1.709 8.214 1.00 0.00 ATOM 447 CG MET 69 7.350 3.018 8.619 1.00 0.00 ATOM 448 SD MET 69 6.252 4.082 9.574 1.00 0.00 ATOM 449 CE MET 69 5.091 4.593 8.309 1.00 0.00 ATOM 450 O MET 69 6.628 -1.282 8.266 1.00 0.00 ATOM 451 C MET 69 6.897 -0.582 7.288 1.00 0.00 ATOM 452 N ILE 70 6.614 -0.944 6.044 1.00 0.00 ATOM 453 CA ILE 70 5.908 -2.179 5.747 1.00 0.00 ATOM 454 CB ILE 70 4.590 -1.909 4.998 1.00 0.00 ATOM 455 CG1 ILE 70 4.864 -1.190 3.676 1.00 0.00 ATOM 456 CG2 ILE 70 3.670 -1.037 5.838 1.00 0.00 ATOM 457 CD1 ILE 70 3.648 -1.066 2.785 1.00 0.00 ATOM 458 O ILE 70 7.635 -2.641 4.142 1.00 0.00 ATOM 459 C ILE 70 6.755 -3.095 4.874 1.00 0.00 ATOM 460 N GLU 71 6.503 -4.384 4.973 1.00 0.00 ATOM 461 CA GLU 71 7.095 -5.349 4.063 1.00 0.00 ATOM 462 CB GLU 71 7.799 -6.460 4.845 1.00 0.00 ATOM 463 CG GLU 71 8.489 -7.492 3.969 1.00 0.00 ATOM 464 CD GLU 71 9.180 -8.573 4.778 1.00 0.00 ATOM 465 OE1 GLU 71 9.103 -8.523 6.023 1.00 0.00 ATOM 466 OE2 GLU 71 9.796 -9.470 4.165 1.00 0.00 ATOM 467 O GLU 71 5.046 -6.561 3.712 1.00 0.00 ATOM 468 C GLU 71 6.002 -5.971 3.195 1.00 0.00 ATOM 469 N VAL 72 6.135 -5.823 1.887 1.00 0.00 ATOM 470 CA VAL 72 5.116 -6.294 0.957 1.00 0.00 ATOM 471 CB VAL 72 4.840 -5.260 -0.149 1.00 0.00 ATOM 472 CG1 VAL 72 4.239 -3.994 0.443 1.00 0.00 ATOM 473 CG2 VAL 72 6.130 -4.889 -0.866 1.00 0.00 ATOM 474 O VAL 72 6.714 -7.811 0.003 1.00 0.00 ATOM 475 C VAL 72 5.535 -7.586 0.276 1.00 0.00 TER END