PFRMAT TS TARGET T0578 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 T0578 model 4 Wed Jun 9 12:04:11 2010 MODEL 4 PARENT N/A ATOM 2 N GLU 25 -9.358 1.350 -0.101 1.00 0.00 ATOM 3 CA GLU 25 -9.154 0.017 -0.611 1.00 0.00 ATOM 4 CB GLU 25 -10.223 -0.933 -0.067 1.00 0.00 ATOM 5 CG GLU 25 -10.052 -2.378 -0.506 1.00 0.00 ATOM 6 CD GLU 25 -8.792 -3.011 0.050 1.00 0.00 ATOM 7 OE1 GLU 25 -8.272 -2.503 1.068 1.00 0.00 ATOM 8 OE2 GLU 25 -8.324 -4.014 -0.528 1.00 0.00 ATOM 9 O GLU 25 -9.884 -0.878 -2.720 1.00 0.00 ATOM 10 C GLU 25 -9.159 -0.059 -2.126 1.00 0.00 ATOM 11 N VAL 26 -8.316 0.772 -2.735 1.00 0.00 ATOM 12 CA VAL 26 -8.146 0.848 -4.204 1.00 0.00 ATOM 13 CB VAL 26 -7.921 2.298 -4.671 1.00 0.00 ATOM 14 CG1 VAL 26 -9.022 3.205 -4.142 1.00 0.00 ATOM 15 CG2 VAL 26 -6.555 2.796 -4.226 1.00 0.00 ATOM 16 O VAL 26 -6.089 -0.369 -3.907 1.00 0.00 ATOM 17 C VAL 26 -6.988 -0.026 -4.690 1.00 0.00 ATOM 18 N GLY 27 -6.999 -0.370 -5.983 1.00 0.00 ATOM 19 CA GLY 27 -5.865 -1.067 -6.588 1.00 0.00 ATOM 20 O GLY 27 -5.834 0.092 -8.672 1.00 0.00 ATOM 21 C GLY 27 -5.234 -0.166 -7.632 1.00 0.00 ATOM 22 N LEU 28 -4.026 0.353 -7.357 1.00 0.00 ATOM 23 CA LEU 28 -3.378 1.254 -8.303 1.00 0.00 ATOM 24 CB LEU 28 -2.358 2.140 -7.587 1.00 0.00 ATOM 25 CG LEU 28 -2.912 3.091 -6.525 1.00 0.00 ATOM 26 CD1 LEU 28 -1.784 3.827 -5.818 1.00 0.00 ATOM 27 CD2 LEU 28 -3.883 4.083 -7.148 1.00 0.00 ATOM 28 O LEU 28 -2.126 -0.595 -9.183 1.00 0.00 ATOM 29 C LEU 28 -2.699 0.472 -9.426 1.00 0.00 ATOM 30 N ASP 29 -2.808 0.968 -10.664 1.00 0.00 ATOM 31 CA ASP 29 -2.215 0.261 -11.805 1.00 0.00 ATOM 32 CB ASP 29 -3.289 -0.077 -12.841 1.00 0.00 ATOM 33 CG ASP 29 -2.744 -0.892 -13.999 1.00 0.00 ATOM 34 OD1 ASP 29 -1.511 -0.891 -14.197 1.00 0.00 ATOM 35 OD2 ASP 29 -3.551 -1.531 -14.705 1.00 0.00 ATOM 36 O ASP 29 -1.345 2.266 -12.783 1.00 0.00 ATOM 37 C ASP 29 -1.115 1.111 -12.428 1.00 0.00 ATOM 38 N TRP 30 0.083 0.544 -12.535 1.00 0.00 ATOM 39 CA TRP 30 1.243 1.278 -13.040 1.00 0.00 ATOM 40 CB TRP 30 2.375 1.264 -12.011 1.00 0.00 ATOM 41 CG TRP 30 2.053 2.016 -10.755 1.00 0.00 ATOM 42 CD1 TRP 30 0.951 2.786 -10.521 1.00 0.00 ATOM 43 CD2 TRP 30 2.841 2.067 -9.559 1.00 0.00 ATOM 44 CE2 TRP 30 2.157 2.887 -8.645 1.00 0.00 ATOM 45 CE3 TRP 30 4.060 1.500 -9.175 1.00 0.00 ATOM 46 NE1 TRP 30 1.003 3.315 -9.254 1.00 0.00 ATOM 47 CZ2 TRP 30 2.647 3.154 -7.367 1.00 0.00 ATOM 48 CZ3 TRP 30 4.544 1.769 -7.908 1.00 0.00 ATOM 49 CH2 TRP 30 3.841 2.588 -7.018 1.00 0.00 ATOM 50 O TRP 30 1.618 -0.515 -14.604 1.00 0.00 ATOM 51 C TRP 30 1.726 0.696 -14.352 1.00 0.00 ATOM 52 N ASP 31 2.302 1.540 -15.185 1.00 0.00 ATOM 53 CA ASP 31 3.006 0.991 -16.332 1.00 0.00 ATOM 54 CB ASP 31 3.083 2.024 -17.458 1.00 0.00 ATOM 55 CG ASP 31 4.198 3.030 -17.250 1.00 0.00 ATOM 56 OD1 ASP 31 5.329 2.767 -17.714 1.00 0.00 ATOM 57 OD2 ASP 31 3.942 4.080 -16.627 1.00 0.00 ATOM 58 O ASP 31 4.617 0.554 -14.601 1.00 0.00 ATOM 59 C ASP 31 4.386 0.570 -15.815 1.00 0.00 ATOM 60 N ARG 32 5.303 0.224 -16.710 1.00 0.00 ATOM 61 CA ARG 32 6.644 -0.202 -16.291 1.00 0.00 ATOM 62 CB ARG 32 7.253 -1.147 -17.328 1.00 0.00 ATOM 63 CG ARG 32 6.542 -2.486 -17.443 1.00 0.00 ATOM 64 CD ARG 32 7.194 -3.371 -18.492 1.00 0.00 ATOM 65 NE ARG 32 6.494 -4.644 -18.645 1.00 0.00 ATOM 66 CZ ARG 32 6.871 -5.608 -19.479 1.00 0.00 ATOM 67 NH1 ARG 32 6.173 -6.733 -19.553 1.00 0.00 ATOM 68 NH2 ARG 32 7.946 -5.444 -20.240 1.00 0.00 ATOM 69 O ARG 32 8.767 0.715 -15.614 1.00 0.00 ATOM 70 C ARG 32 7.635 0.945 -16.051 1.00 0.00 ATOM 71 N LYS 33 7.198 2.168 -16.332 1.00 0.00 ATOM 72 CA LYS 33 7.989 3.370 -16.076 1.00 0.00 ATOM 73 CB LYS 33 7.762 4.405 -17.178 1.00 0.00 ATOM 74 CG LYS 33 8.265 3.976 -18.547 1.00 0.00 ATOM 75 CD LYS 33 8.029 5.059 -19.586 1.00 0.00 ATOM 76 CE LYS 33 8.545 4.635 -20.952 1.00 0.00 ATOM 77 NZ LYS 33 8.310 5.682 -21.984 1.00 0.00 ATOM 78 O LYS 33 8.136 5.071 -14.393 1.00 0.00 ATOM 79 C LYS 33 7.661 3.981 -14.715 1.00 0.00 ATOM 80 N ASN 34 6.842 3.286 -13.923 1.00 0.00 ATOM 81 CA ASN 34 6.455 3.748 -12.579 1.00 0.00 ATOM 82 CB ASN 34 7.693 4.142 -11.771 1.00 0.00 ATOM 83 CG ASN 34 8.562 2.951 -11.417 1.00 0.00 ATOM 84 ND2 ASN 34 9.730 3.220 -10.846 1.00 0.00 ATOM 85 OD1 ASN 34 8.184 1.803 -11.656 1.00 0.00 ATOM 86 O ASN 34 5.408 5.675 -11.565 1.00 0.00 ATOM 87 C ASN 34 5.466 4.925 -12.542 1.00 0.00 ATOM 88 N HIS 35 4.688 5.086 -13.609 1.00 0.00 ATOM 89 CA HIS 35 3.631 6.084 -13.617 1.00 0.00 ATOM 90 CB HIS 35 3.655 6.880 -14.925 1.00 0.00 ATOM 91 CG HIS 35 4.896 7.695 -15.112 1.00 0.00 ATOM 92 CD2 HIS 35 6.100 7.583 -15.924 1.00 0.00 ATOM 93 ND1 HIS 35 5.123 8.872 -14.434 1.00 0.00 ATOM 94 CE1 HIS 35 6.313 9.373 -14.810 1.00 0.00 ATOM 95 NE2 HIS 35 6.904 8.604 -15.704 1.00 0.00 ATOM 96 O HIS 35 2.031 4.388 -14.103 1.00 0.00 ATOM 97 C HIS 35 2.311 5.370 -13.419 1.00 0.00 ATOM 98 N THR 36 1.518 5.847 -12.465 1.00 0.00 ATOM 99 CA THR 36 0.168 5.325 -12.297 1.00 0.00 ATOM 100 CB THR 36 -0.440 5.759 -10.950 1.00 0.00 ATOM 101 CG2 THR 36 -1.844 5.193 -10.793 1.00 0.00 ATOM 102 OG1 THR 36 0.373 5.273 -9.876 1.00 0.00 ATOM 103 O THR 36 -0.841 7.010 -13.682 1.00 0.00 ATOM 104 C THR 36 -0.704 5.801 -13.450 1.00 0.00 ATOM 105 N ILE 37 -1.268 4.839 -14.169 1.00 0.00 ATOM 106 CA ILE 37 -2.044 5.144 -15.371 1.00 0.00 ATOM 107 CB ILE 37 -1.453 4.456 -16.615 1.00 0.00 ATOM 108 CG1 ILE 37 -1.455 2.937 -16.435 1.00 0.00 ATOM 109 CG2 ILE 37 -0.060 4.990 -16.909 1.00 0.00 ATOM 110 CD1 ILE 37 -1.175 2.171 -17.710 1.00 0.00 ATOM 111 O ILE 37 -4.356 5.159 -16.032 1.00 0.00 ATOM 112 C ILE 37 -3.513 4.747 -15.226 1.00 0.00 ATOM 113 N GLU 38 -3.824 3.970 -14.190 1.00 0.00 ATOM 114 CA GLU 38 -5.210 3.596 -13.904 1.00 0.00 ATOM 115 CB GLU 38 -5.604 2.352 -14.701 1.00 0.00 ATOM 116 CG GLU 38 -5.616 2.556 -16.207 1.00 0.00 ATOM 117 CD GLU 38 -6.759 3.442 -16.664 1.00 0.00 ATOM 118 OE1 GLU 38 -7.741 3.583 -15.907 1.00 0.00 ATOM 119 OE2 GLU 38 -6.672 3.995 -17.781 1.00 0.00 ATOM 120 O GLU 38 -4.476 3.161 -11.661 1.00 0.00 ATOM 121 C GLU 38 -5.428 3.350 -12.426 1.00 0.00 ATOM 122 N VAL 39 -6.695 3.343 -12.041 1.00 0.00 ATOM 123 CA VAL 39 -7.074 2.952 -10.705 1.00 0.00 ATOM 124 CB VAL 39 -7.250 4.176 -9.788 1.00 0.00 ATOM 125 CG1 VAL 39 -7.671 3.739 -8.392 1.00 0.00 ATOM 126 CG2 VAL 39 -5.966 4.988 -9.730 1.00 0.00 ATOM 127 O VAL 39 -9.339 2.514 -11.397 1.00 0.00 ATOM 128 C VAL 39 -8.356 2.132 -10.746 1.00 0.00 ATOM 129 N ILE 40 -8.315 0.984 -10.089 1.00 0.00 ATOM 130 CA ILE 40 -9.512 0.188 -9.847 1.00 0.00 ATOM 131 CB ILE 40 -9.243 -1.314 -10.052 1.00 0.00 ATOM 132 CG1 ILE 40 -8.827 -1.587 -11.499 1.00 0.00 ATOM 133 CG2 ILE 40 -10.459 -2.132 -9.648 1.00 0.00 ATOM 134 CD1 ILE 40 -8.444 -3.028 -11.762 1.00 0.00 ATOM 135 O ILE 40 -9.293 0.220 -7.451 1.00 0.00 ATOM 136 C ILE 40 -10.014 0.466 -8.434 1.00 0.00 ATOM 140 N ALA 45 -15.666 -13.255 -11.376 1.00 0.00 ATOM 141 CA ALA 45 -16.864 -13.910 -11.906 1.00 0.00 ATOM 142 CB ALA 45 -17.729 -12.909 -12.655 1.00 0.00 ATOM 143 O ALA 45 -15.383 -15.157 -13.317 1.00 0.00 ATOM 144 C ALA 45 -16.511 -15.076 -12.822 1.00 0.00 ATOM 145 N GLU 46 -17.473 -15.978 -13.034 1.00 0.00 ATOM 146 CA GLU 46 -17.334 -17.065 -14.018 1.00 0.00 ATOM 147 CB GLU 46 -16.237 -16.732 -15.032 1.00 0.00 ATOM 148 CG GLU 46 -16.552 -15.536 -15.914 1.00 0.00 ATOM 149 CD GLU 46 -17.712 -15.793 -16.854 1.00 0.00 ATOM 150 OE1 GLU 46 -18.007 -16.977 -17.125 1.00 0.00 ATOM 151 OE2 GLU 46 -18.329 -14.811 -17.320 1.00 0.00 ATOM 152 O GLU 46 -16.838 -18.647 -12.272 1.00 0.00 ATOM 153 C GLU 46 -17.024 -18.456 -13.479 1.00 0.00 ATOM 154 N ASN 47 -16.971 -19.422 -14.400 1.00 0.00 ATOM 155 CA ASN 47 -16.671 -20.832 -14.095 1.00 0.00 ATOM 156 CB ASN 47 -16.949 -21.714 -15.313 1.00 0.00 ATOM 157 CG ASN 47 -18.425 -21.798 -15.647 1.00 0.00 ATOM 158 ND2 ASN 47 -18.731 -22.145 -16.892 1.00 0.00 ATOM 159 OD1 ASN 47 -19.280 -21.555 -14.794 1.00 0.00 ATOM 160 O ASN 47 -14.311 -20.614 -14.309 1.00 0.00 ATOM 161 C ASN 47 -15.236 -21.033 -13.625 1.00 0.00 ATOM 162 N ASN 48 -15.048 -21.668 -12.456 1.00 0.00 ATOM 163 CA ASN 48 -13.740 -22.181 -12.065 1.00 0.00 ATOM 164 CB ASN 48 -13.884 -23.216 -10.947 1.00 0.00 ATOM 165 CG ASN 48 -12.546 -23.663 -10.392 1.00 0.00 ATOM 166 ND2 ASN 48 -12.078 -22.979 -9.353 1.00 0.00 ATOM 167 OD1 ASN 48 -11.940 -24.611 -10.892 1.00 0.00 ATOM 168 O ASN 48 -13.549 -23.573 -14.009 1.00 0.00 ATOM 169 C ASN 48 -12.983 -22.787 -13.243 1.00 0.00 ATOM 170 N GLU 49 -11.716 -22.405 -13.391 1.00 0.00 ATOM 171 CA GLU 49 -10.927 -22.770 -14.569 1.00 0.00 ATOM 172 CB GLU 49 -11.237 -24.207 -14.996 1.00 0.00 ATOM 173 CG GLU 49 -10.865 -25.256 -13.960 1.00 0.00 ATOM 174 CD GLU 49 -11.168 -26.666 -14.426 1.00 0.00 ATOM 175 OE1 GLU 49 -11.505 -26.840 -15.615 1.00 0.00 ATOM 176 OE2 GLU 49 -11.068 -27.598 -13.599 1.00 0.00 ATOM 177 O GLU 49 -10.400 -21.818 -16.701 1.00 0.00 ATOM 178 C GLU 49 -11.173 -21.828 -15.739 1.00 0.00 ATOM 179 N GLN 50 -12.249 -21.038 -15.657 1.00 0.00 ATOM 180 CA GLN 50 -12.655 -20.116 -16.723 1.00 0.00 ATOM 181 CB GLN 50 -13.664 -20.788 -17.657 1.00 0.00 ATOM 182 CG GLN 50 -13.123 -22.014 -18.375 1.00 0.00 ATOM 183 CD GLN 50 -12.054 -21.668 -19.393 1.00 0.00 ATOM 184 OE1 GLN 50 -11.941 -20.521 -19.824 1.00 0.00 ATOM 185 NE2 GLN 50 -11.265 -22.663 -19.781 1.00 0.00 ATOM 186 O GLN 50 -14.380 -18.465 -16.402 1.00 0.00 ATOM 187 C GLN 50 -13.245 -18.849 -16.101 1.00 0.00 ATOM 188 N VAL 51 -12.467 -18.215 -15.225 1.00 0.00 ATOM 189 CA VAL 51 -12.937 -17.085 -14.422 1.00 0.00 ATOM 190 CB VAL 51 -12.586 -17.265 -12.933 1.00 0.00 ATOM 191 CG1 VAL 51 -13.249 -18.515 -12.376 1.00 0.00 ATOM 192 CG2 VAL 51 -11.077 -17.328 -12.747 1.00 0.00 ATOM 193 O VAL 51 -11.396 -15.686 -15.625 1.00 0.00 ATOM 194 C VAL 51 -12.388 -15.743 -14.892 1.00 0.00 ATOM 195 N ALA 52 -13.022 -14.662 -14.452 1.00 0.00 ATOM 196 CA ALA 52 -12.676 -13.327 -14.932 1.00 0.00 ATOM 197 CB ALA 52 -13.608 -12.910 -16.058 1.00 0.00 ATOM 198 O ALA 52 -13.440 -12.322 -12.868 1.00 0.00 ATOM 199 C ALA 52 -12.704 -12.237 -13.854 1.00 0.00 ATOM 200 N ILE 53 -11.897 -11.206 -14.068 1.00 0.00 ATOM 201 CA ILE 53 -11.926 -10.025 -13.234 1.00 0.00 ATOM 202 CB ILE 53 -10.529 -9.390 -13.105 1.00 0.00 ATOM 203 CG1 ILE 53 -9.550 -10.380 -12.470 1.00 0.00 ATOM 204 CG2 ILE 53 -10.606 -8.088 -12.322 1.00 0.00 ATOM 205 CD1 ILE 53 -8.095 -10.014 -12.671 1.00 0.00 ATOM 206 O ILE 53 -12.706 -8.513 -14.904 1.00 0.00 ATOM 207 C ILE 53 -12.923 -9.042 -13.818 1.00 0.00 ATOM 208 N ASP 54 -14.014 -8.798 -13.105 1.00 0.00 ATOM 209 CA ASP 54 -14.958 -7.800 -13.560 1.00 0.00 ATOM 210 CB ASP 54 -16.395 -8.282 -13.341 1.00 0.00 ATOM 211 CG ASP 54 -17.421 -7.362 -13.974 1.00 0.00 ATOM 212 OD1 ASP 54 -17.040 -6.567 -14.858 1.00 0.00 ATOM 213 OD2 ASP 54 -18.606 -7.437 -13.584 1.00 0.00 ATOM 214 O ASP 54 -14.943 -6.389 -11.624 1.00 0.00 ATOM 215 C ASP 54 -14.705 -6.496 -12.828 1.00 0.00 ATOM 216 N ASP 55 -2.817 2.135 15.156 1.00 0.00 ATOM 217 CA ASP 55 -2.782 3.060 16.295 1.00 0.00 ATOM 218 CB ASP 55 -3.486 4.372 15.942 1.00 0.00 ATOM 219 CG ASP 55 -4.996 4.260 16.017 1.00 0.00 ATOM 220 OD1 ASP 55 -5.496 3.167 16.356 1.00 0.00 ATOM 221 OD2 ASP 55 -5.680 5.268 15.738 1.00 0.00 ATOM 222 O ASP 55 -3.872 1.289 17.564 1.00 0.00 ATOM 223 C ASP 55 -3.422 2.462 17.558 1.00 0.00 ATOM 224 N VAL 56 -3.481 3.279 18.608 1.00 0.00 ATOM 225 CA VAL 56 -4.035 2.880 19.899 1.00 0.00 ATOM 226 CB VAL 56 -3.976 4.031 20.919 1.00 0.00 ATOM 227 CG1 VAL 56 -4.965 5.126 20.546 1.00 0.00 ATOM 228 CG2 VAL 56 -4.250 3.515 22.323 1.00 0.00 ATOM 229 O VAL 56 -5.923 1.582 20.659 1.00 0.00 ATOM 230 C VAL 56 -5.489 2.379 19.810 1.00 0.00 ATOM 231 N ASP 57 -6.232 2.847 18.806 1.00 0.00 ATOM 232 CA ASP 57 -7.607 2.378 18.574 1.00 0.00 ATOM 233 CB ASP 57 -8.486 3.525 18.071 1.00 0.00 ATOM 234 CG ASP 57 -8.707 4.594 19.123 1.00 0.00 ATOM 235 OD1 ASP 57 -8.650 4.266 20.327 1.00 0.00 ATOM 236 OD2 ASP 57 -8.937 5.762 18.743 1.00 0.00 ATOM 237 O ASP 57 -8.817 0.882 17.131 1.00 0.00 ATOM 238 C ASP 57 -7.703 1.214 17.579 1.00 0.00 ATOM 239 N GLY 58 -6.577 0.607 17.197 1.00 0.00 ATOM 240 CA GLY 58 -6.606 -0.458 16.191 1.00 0.00 ATOM 241 O GLY 58 -7.052 -0.893 13.905 1.00 0.00 ATOM 242 C GLY 58 -6.838 -0.037 14.764 1.00 0.00 ATOM 243 N THR 59 -6.707 1.261 14.505 1.00 0.00 ATOM 244 CA THR 59 -6.859 1.841 13.163 1.00 0.00 ATOM 245 CB THR 59 -7.264 3.325 13.232 1.00 0.00 ATOM 246 CG2 THR 59 -7.403 3.906 11.833 1.00 0.00 ATOM 247 OG1 THR 59 -8.522 3.450 13.907 1.00 0.00 ATOM 248 O THR 59 -4.476 2.000 12.898 1.00 0.00 ATOM 249 C THR 59 -5.557 1.691 12.377 1.00 0.00 ATOM 253 N PHE 65 -5.659 1.241 11.124 1.00 0.00 ATOM 254 CA PHE 65 -4.476 0.990 10.299 1.00 0.00 ATOM 255 CB PHE 65 -4.850 0.166 9.064 1.00 0.00 ATOM 256 CG PHE 65 -5.178 -1.267 9.368 1.00 0.00 ATOM 257 CD1 PHE 65 -6.490 -1.711 9.342 1.00 0.00 ATOM 258 CD2 PHE 65 -4.179 -2.171 9.682 1.00 0.00 ATOM 259 CE1 PHE 65 -6.793 -3.030 9.623 1.00 0.00 ATOM 260 CE2 PHE 65 -4.483 -3.489 9.961 1.00 0.00 ATOM 261 CZ PHE 65 -5.783 -3.921 9.934 1.00 0.00 ATOM 262 O PHE 65 -4.639 3.239 9.559 1.00 0.00 ATOM 263 C PHE 65 -3.902 2.351 9.938 1.00 0.00 ATOM 264 N ILE 66 -2.589 2.517 10.112 1.00 0.00 ATOM 265 CA ILE 66 -1.898 3.791 9.868 1.00 0.00 ATOM 266 CB ILE 66 -0.773 4.027 10.893 1.00 0.00 ATOM 267 CG1 ILE 66 -1.360 4.245 12.289 1.00 0.00 ATOM 268 CG2 ILE 66 0.106 5.191 10.460 1.00 0.00 ATOM 269 CD1 ILE 66 -0.349 4.103 13.405 1.00 0.00 ATOM 270 O ILE 66 -0.612 2.859 8.058 1.00 0.00 ATOM 271 C ILE 66 -1.357 3.775 8.436 1.00 0.00 ATOM 275 N PHE 68 -1.732 4.786 7.648 1.00 0.00 ATOM 276 CA PHE 68 -1.273 4.913 6.259 1.00 0.00 ATOM 277 CB PHE 68 -2.461 5.122 5.319 1.00 0.00 ATOM 278 CG PHE 68 -3.227 3.866 5.021 1.00 0.00 ATOM 279 CD1 PHE 68 -3.123 3.249 3.786 1.00 0.00 ATOM 280 CD2 PHE 68 -4.051 3.297 5.976 1.00 0.00 ATOM 281 CE1 PHE 68 -3.828 2.093 3.513 1.00 0.00 ATOM 282 CE2 PHE 68 -4.756 2.141 5.704 1.00 0.00 ATOM 283 CZ PHE 68 -4.647 1.538 4.477 1.00 0.00 ATOM 284 O PHE 68 -0.292 7.055 6.876 1.00 0.00 ATOM 285 C PHE 68 -0.276 6.065 6.104 1.00 0.00 ATOM 286 N GLU 69 0.486 6.013 5.022 1.00 0.00 ATOM 287 CA GLU 69 1.229 7.210 4.631 1.00 0.00 ATOM 288 CB GLU 69 1.943 6.987 3.295 1.00 0.00 ATOM 289 CG GLU 69 2.881 5.791 3.286 1.00 0.00 ATOM 290 CD GLU 69 3.517 5.562 1.928 1.00 0.00 ATOM 291 OE1 GLU 69 2.947 4.793 1.127 1.00 0.00 ATOM 292 OE2 GLU 69 4.588 6.150 1.667 1.00 0.00 ATOM 293 O GLU 69 -0.919 8.218 4.090 1.00 0.00 ATOM 294 C GLU 69 0.236 8.382 4.557 1.00 0.00 ATOM 295 N ASP 70 0.711 9.569 4.929 1.00 0.00 ATOM 296 CA ASP 70 -0.136 10.788 4.900 1.00 0.00 ATOM 297 CB ASP 70 -1.083 10.754 3.700 1.00 0.00 ATOM 298 CG ASP 70 -0.345 10.783 2.375 1.00 0.00 ATOM 299 OD1 ASP 70 0.679 11.491 2.279 1.00 0.00 ATOM 300 OD2 ASP 70 -0.792 10.095 1.432 1.00 0.00 ATOM 301 O ASP 70 -1.463 12.121 6.395 1.00 0.00 ATOM 302 C ASP 70 -0.963 11.005 6.159 1.00 0.00 ATOM 303 N GLY 71 -1.114 9.964 6.992 1.00 0.00 ATOM 304 CA GLY 71 -1.794 10.156 8.264 1.00 0.00 ATOM 305 O GLY 71 0.172 11.230 9.117 1.00 0.00 ATOM 306 C GLY 71 -1.055 11.098 9.179 1.00 0.00 ATOM 307 N LEU 72 -1.807 11.704 10.095 1.00 0.00 ATOM 308 CA LEU 72 -1.240 12.571 11.148 1.00 0.00 ATOM 309 CB LEU 72 -1.790 13.994 11.025 1.00 0.00 ATOM 310 CG LEU 72 -1.335 14.991 12.092 1.00 0.00 ATOM 311 CD1 LEU 72 0.166 15.222 12.008 1.00 0.00 ATOM 312 CD2 LEU 72 -2.082 16.309 11.950 1.00 0.00 ATOM 313 O LEU 72 -2.748 11.671 12.816 1.00 0.00 ATOM 314 C LEU 72 -1.558 11.983 12.512 1.00 0.00 ATOM 315 N LEU 73 -0.507 11.737 13.314 1.00 0.00 ATOM 316 CA LEU 73 -0.692 11.083 14.627 1.00 0.00 ATOM 317 CB LEU 73 0.228 9.867 14.753 1.00 0.00 ATOM 318 CG LEU 73 -0.262 8.574 14.096 1.00 0.00 ATOM 319 CD1 LEU 73 -0.472 8.777 12.604 1.00 0.00 ATOM 320 CD2 LEU 73 0.721 7.440 14.342 1.00 0.00 ATOM 321 O LEU 73 0.420 12.962 15.602 1.00 0.00 ATOM 322 C LEU 73 -0.429 12.065 15.746 1.00 0.00 ATOM 323 N PHE 74 -1.133 11.890 16.854 1.00 0.00 ATOM 324 CA PHE 74 -0.850 12.654 18.062 1.00 0.00 ATOM 325 CB PHE 74 -1.983 13.640 18.350 1.00 0.00 ATOM 326 CG PHE 74 -3.297 12.980 18.657 1.00 0.00 ATOM 327 CD1 PHE 74 -3.647 12.678 19.962 1.00 0.00 ATOM 328 CD2 PHE 74 -4.184 12.663 17.643 1.00 0.00 ATOM 329 CE1 PHE 74 -4.856 12.071 20.245 1.00 0.00 ATOM 330 CE2 PHE 74 -5.391 12.056 17.927 1.00 0.00 ATOM 331 CZ PHE 74 -5.730 11.760 19.221 1.00 0.00 ATOM 332 O PHE 74 -1.271 10.666 19.289 1.00 0.00 ATOM 333 C PHE 74 -0.647 11.729 19.231 1.00 0.00 ATOM 334 N TYR 75 0.203 12.134 20.162 1.00 0.00 ATOM 335 CA TYR 75 0.368 11.410 21.421 1.00 0.00 ATOM 336 CB TYR 75 1.670 11.824 22.109 1.00 0.00 ATOM 337 CG TYR 75 2.010 10.993 23.327 1.00 0.00 ATOM 338 CD1 TYR 75 2.339 9.649 23.200 1.00 0.00 ATOM 339 CD2 TYR 75 2.001 11.554 24.597 1.00 0.00 ATOM 340 CE1 TYR 75 2.651 8.882 24.307 1.00 0.00 ATOM 341 CE2 TYR 75 2.310 10.803 25.713 1.00 0.00 ATOM 342 CZ TYR 75 2.638 9.456 25.558 1.00 0.00 ATOM 343 OH TYR 75 2.948 8.693 26.662 1.00 0.00 ATOM 344 O TYR 75 -1.199 12.826 22.631 1.00 0.00 ATOM 345 C TYR 75 -0.830 11.661 22.347 1.00 0.00 ATOM 346 N ASN 76 -1.435 10.589 22.833 1.00 0.00 ATOM 347 CA ASN 76 -2.753 10.673 23.452 1.00 0.00 ATOM 348 CB ASN 76 -3.531 9.374 23.235 1.00 0.00 ATOM 349 CG ASN 76 -5.002 9.511 23.577 1.00 0.00 ATOM 350 ND2 ASN 76 -5.585 8.447 24.117 1.00 0.00 ATOM 351 OD1 ASN 76 -5.604 10.561 23.359 1.00 0.00 ATOM 352 O ASN 76 -3.166 10.296 25.818 1.00 0.00 ATOM 353 C ASN 76 -2.635 10.996 24.958 1.00 0.00 ATOM 354 N PRO 77 -1.893 12.060 25.253 1.00 0.00 ATOM 355 CA PRO 77 -1.743 12.517 26.642 1.00 0.00 ATOM 356 CB PRO 77 -0.522 13.438 26.598 1.00 0.00 ATOM 357 CG PRO 77 -0.531 14.007 25.220 1.00 0.00 ATOM 358 CD PRO 77 -1.039 12.914 24.321 1.00 0.00 ATOM 359 O PRO 77 -3.676 13.807 26.132 1.00 0.00 ATOM 360 C PRO 77 -3.030 13.242 27.012 1.00 0.00 ATOM 361 N GLN 78 -3.393 13.270 28.318 1.00 0.00 ATOM 362 CA GLN 78 -4.636 13.970 28.709 1.00 0.00 ATOM 363 CB GLN 78 -4.798 13.965 30.231 1.00 0.00 ATOM 364 CG GLN 78 -6.033 14.699 30.726 1.00 0.00 ATOM 365 CD GLN 78 -7.320 13.992 30.349 1.00 0.00 ATOM 366 OE1 GLN 78 -7.492 12.805 30.631 1.00 0.00 ATOM 367 NE2 GLN 78 -8.228 14.719 29.710 1.00 0.00 ATOM 368 O GLN 78 -3.600 16.092 28.276 1.00 0.00 ATOM 369 C GLN 78 -4.610 15.402 28.164 1.00 0.00 ATOM 370 N LYS 79 -5.699 15.814 27.534 1.00 0.00 ATOM 371 CA LYS 79 -5.773 17.135 26.917 1.00 0.00 ATOM 372 CB LYS 79 -6.919 17.190 25.906 1.00 0.00 ATOM 373 CG LYS 79 -7.069 18.533 25.209 1.00 0.00 ATOM 374 CD LYS 79 -5.929 18.778 24.231 1.00 0.00 ATOM 375 CE LYS 79 -6.162 20.040 23.417 1.00 0.00 ATOM 376 NZ LYS 79 -6.164 21.259 24.271 1.00 0.00 ATOM 377 O LYS 79 -6.811 18.141 28.824 1.00 0.00 ATOM 378 C LYS 79 -5.952 18.234 27.957 1.00 0.00 ATOM 379 N SER 80 -5.138 19.275 27.856 1.00 0.00 ATOM 380 CA SER 80 -5.278 20.416 28.775 1.00 0.00 ATOM 381 CB SER 80 -3.964 20.671 29.517 1.00 0.00 ATOM 382 OG SER 80 -3.627 19.576 30.349 1.00 0.00 ATOM 383 O SER 80 -5.410 21.823 26.819 1.00 0.00 ATOM 384 C SER 80 -5.709 21.656 28.011 1.00 0.00 ATOM 385 N VAL 81 -6.390 22.552 28.715 1.00 0.00 ATOM 386 CA VAL 81 -6.887 23.779 28.123 1.00 0.00 ATOM 387 CB VAL 81 -7.523 24.700 29.183 1.00 0.00 ATOM 388 CG1 VAL 81 -7.894 26.040 28.568 1.00 0.00 ATOM 389 CG2 VAL 81 -8.742 24.036 29.802 1.00 0.00 ATOM 390 O VAL 81 -4.762 24.921 27.892 1.00 0.00 ATOM 391 C VAL 81 -5.826 24.607 27.357 1.00 0.00 ATOM 392 N VAL 82 -6.132 24.944 26.105 1.00 0.00 ATOM 393 CA VAL 82 -5.319 25.848 25.289 1.00 0.00 ATOM 394 CB VAL 82 -5.225 27.249 25.919 1.00 0.00 ATOM 395 CG1 VAL 82 -4.286 28.135 25.115 1.00 0.00 ATOM 396 CG2 VAL 82 -6.605 27.883 26.018 1.00 0.00 ATOM 397 O VAL 82 -3.022 26.110 24.671 1.00 0.00 ATOM 398 C VAL 82 -3.914 25.340 25.042 1.00 0.00 ATOM 399 N ASP 83 -3.703 24.036 25.253 1.00 0.00 ATOM 400 CA ASP 83 -2.438 23.416 24.873 1.00 0.00 ATOM 401 CB ASP 83 -1.757 22.798 26.096 1.00 0.00 ATOM 402 CG ASP 83 -0.391 22.223 25.775 1.00 0.00 ATOM 403 OD1 ASP 83 -0.119 21.971 24.581 1.00 0.00 ATOM 404 OD2 ASP 83 0.406 22.023 26.713 1.00 0.00 ATOM 405 O ASP 83 -3.384 21.377 24.048 1.00 0.00 ATOM 406 C ASP 83 -2.691 22.363 23.794 1.00 0.00 ATOM 407 N ASP 84 -2.158 22.585 22.599 1.00 0.00 ATOM 408 CA ASP 84 -2.345 21.613 21.523 1.00 0.00 ATOM 409 CB ASP 84 -2.258 22.300 20.158 1.00 0.00 ATOM 410 CG ASP 84 -3.441 23.207 19.886 1.00 0.00 ATOM 411 OD1 ASP 84 -4.476 23.056 20.571 1.00 0.00 ATOM 412 OD2 ASP 84 -3.336 24.069 18.989 1.00 0.00 ATOM 413 O ASP 84 -0.133 20.751 21.887 1.00 0.00 ATOM 414 C ASP 84 -1.305 20.497 21.628 1.00 0.00 ATOM 415 N GLU 85 -1.735 19.251 21.438 1.00 0.00 ATOM 416 CA GLU 85 -0.799 18.134 21.473 1.00 0.00 ATOM 417 CB GLU 85 -1.550 16.811 21.646 1.00 0.00 ATOM 418 CG GLU 85 -2.249 16.665 22.987 1.00 0.00 ATOM 419 CD GLU 85 -2.948 15.327 23.138 1.00 0.00 ATOM 420 OE1 GLU 85 -2.619 14.397 22.372 1.00 0.00 ATOM 421 OE2 GLU 85 -3.823 15.210 24.021 1.00 0.00 ATOM 422 O GLU 85 -0.452 18.639 19.169 1.00 0.00 ATOM 423 C GLU 85 0.024 18.151 20.176 1.00 0.00 ATOM 424 N GLU 86 1.264 17.661 20.201 1.00 0.00 ATOM 425 CA GLU 86 2.130 17.773 19.014 1.00 0.00 ATOM 426 CB GLU 86 3.603 17.656 19.412 1.00 0.00 ATOM 427 CG GLU 86 4.576 17.871 18.263 1.00 0.00 ATOM 428 CD GLU 86 6.024 17.806 18.707 1.00 0.00 ATOM 429 OE1 GLU 86 6.267 17.550 19.905 1.00 0.00 ATOM 430 OE2 GLU 86 6.915 18.008 17.856 1.00 0.00 ATOM 431 O GLU 86 1.415 15.588 18.362 1.00 0.00 ATOM 432 C GLU 86 1.762 16.703 17.996 1.00 0.00 ATOM 433 N TYR 87 1.859 17.055 16.728 1.00 0.00 ATOM 434 CA TYR 87 1.336 16.202 15.655 1.00 0.00 ATOM 435 CB TYR 87 0.236 16.931 14.880 1.00 0.00 ATOM 436 CG TYR 87 -0.988 17.248 15.707 1.00 0.00 ATOM 437 CD1 TYR 87 -1.300 18.560 16.042 1.00 0.00 ATOM 438 CD2 TYR 87 -1.829 16.235 16.152 1.00 0.00 ATOM 439 CE1 TYR 87 -2.418 18.861 16.798 1.00 0.00 ATOM 440 CE2 TYR 87 -2.950 16.517 16.909 1.00 0.00 ATOM 441 CZ TYR 87 -3.240 17.843 17.230 1.00 0.00 ATOM 442 OH TYR 87 -4.353 18.138 17.984 1.00 0.00 ATOM 443 O TYR 87 3.407 16.582 14.556 1.00 0.00 ATOM 444 C TYR 87 2.468 15.806 14.750 1.00 0.00 ATOM 445 N LEU 88 2.394 14.606 14.179 1.00 0.00 ATOM 446 CA LEU 88 3.444 14.173 13.295 1.00 0.00 ATOM 447 CB LEU 88 4.461 13.314 14.051 1.00 0.00 ATOM 448 CG LEU 88 5.611 12.741 13.221 1.00 0.00 ATOM 449 CD1 LEU 88 6.506 13.855 12.700 1.00 0.00 ATOM 450 CD2 LEU 88 6.424 11.751 14.043 1.00 0.00 ATOM 451 O LEU 88 2.030 12.529 12.323 1.00 0.00 ATOM 452 C LEU 88 2.849 13.406 12.134 1.00 0.00 ATOM 453 N VAL 89 3.266 13.777 10.946 1.00 0.00 ATOM 454 CA VAL 89 2.847 13.172 9.690 1.00 0.00 ATOM 455 CB VAL 89 3.014 14.148 8.509 1.00 0.00 ATOM 456 CG1 VAL 89 2.594 13.485 7.207 1.00 0.00 ATOM 457 CG2 VAL 89 2.212 15.418 8.750 1.00 0.00 ATOM 458 O VAL 89 4.848 11.792 9.642 1.00 0.00 ATOM 459 C VAL 89 3.624 11.876 9.402 1.00 0.00 TER END