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 3 Wed Jun 9 12:04:11 2010 MODEL 3 PARENT N/A ATOM 2 N GLU 15 2.385 -4.418 -13.872 1.00 0.00 ATOM 3 CA GLU 15 1.743 -5.065 -12.736 1.00 0.00 ATOM 4 CB GLU 15 2.206 -4.426 -11.425 1.00 0.00 ATOM 5 CG GLU 15 3.575 -4.892 -10.955 1.00 0.00 ATOM 6 CD GLU 15 3.587 -6.355 -10.558 1.00 0.00 ATOM 7 OE1 GLU 15 2.901 -6.710 -9.577 1.00 0.00 ATOM 8 OE2 GLU 15 4.283 -7.148 -11.227 1.00 0.00 ATOM 9 O GLU 15 -0.472 -5.983 -12.676 1.00 0.00 ATOM 10 C GLU 15 0.228 -4.985 -12.856 1.00 0.00 ATOM 11 N GLN 16 -0.276 -3.790 -13.145 1.00 0.00 ATOM 12 CA GLN 16 -1.709 -3.582 -13.301 1.00 0.00 ATOM 13 CB GLN 16 -2.030 -2.088 -13.365 1.00 0.00 ATOM 14 CG GLN 16 -1.760 -1.340 -12.069 1.00 0.00 ATOM 15 CD GLN 16 -2.616 -1.838 -10.920 1.00 0.00 ATOM 16 OE1 GLN 16 -3.839 -1.922 -11.036 1.00 0.00 ATOM 17 NE2 GLN 16 -1.974 -2.170 -9.806 1.00 0.00 ATOM 18 O GLN 16 -3.253 -4.912 -14.581 1.00 0.00 ATOM 19 C GLN 16 -2.180 -4.298 -14.554 1.00 0.00 ATOM 20 N LEU 17 -1.352 -4.208 -15.588 1.00 0.00 ATOM 21 CA LEU 17 -1.637 -4.819 -16.870 1.00 0.00 ATOM 22 CB LEU 17 -0.510 -4.534 -17.862 1.00 0.00 ATOM 23 CG LEU 17 -0.921 -3.907 -19.196 1.00 0.00 ATOM 24 CD1 LEU 17 0.285 -3.312 -19.906 1.00 0.00 ATOM 25 CD2 LEU 17 -1.605 -4.934 -20.084 1.00 0.00 ATOM 26 O LEU 17 -2.600 -6.918 -17.450 1.00 0.00 ATOM 27 C LEU 17 -1.837 -6.309 -16.708 1.00 0.00 ATOM 28 N GLU 18 -1.163 -6.899 -15.729 1.00 0.00 ATOM 29 CA GLU 18 -1.304 -8.327 -15.513 1.00 0.00 ATOM 30 CB GLU 18 -0.023 -8.907 -14.911 1.00 0.00 ATOM 31 CG GLU 18 1.177 -8.860 -15.843 1.00 0.00 ATOM 32 CD GLU 18 2.435 -9.414 -15.201 1.00 0.00 ATOM 33 OE1 GLU 18 2.408 -9.689 -13.983 1.00 0.00 ATOM 34 OE2 GLU 18 3.447 -9.573 -15.917 1.00 0.00 ATOM 35 O GLU 18 -3.106 -9.720 -14.749 1.00 0.00 ATOM 36 C GLU 18 -2.490 -8.658 -14.607 1.00 0.00 ATOM 37 N LYS 19 -2.806 -7.756 -13.677 1.00 0.00 ATOM 38 CA LYS 19 -3.944 -7.953 -12.789 1.00 0.00 ATOM 39 CB LYS 19 -4.023 -6.822 -11.760 1.00 0.00 ATOM 40 CG LYS 19 -5.155 -6.974 -10.757 1.00 0.00 ATOM 41 CD LYS 19 -5.127 -5.861 -9.722 1.00 0.00 ATOM 42 CE LYS 19 -6.274 -5.999 -8.732 1.00 0.00 ATOM 43 NZ LYS 19 -6.259 -4.915 -7.712 1.00 0.00 ATOM 44 O LYS 19 -6.068 -8.822 -13.548 1.00 0.00 ATOM 45 C LYS 19 -5.149 -8.014 -13.725 1.00 0.00 ATOM 46 N HIS 20 -5.115 -7.172 -14.753 1.00 0.00 ATOM 47 CA HIS 20 -6.197 -7.114 -15.715 1.00 0.00 ATOM 48 CB HIS 20 -5.875 -6.111 -16.825 1.00 0.00 ATOM 49 CG HIS 20 -6.955 -5.980 -17.854 1.00 0.00 ATOM 50 CD2 HIS 20 -7.125 -6.395 -19.239 1.00 0.00 ATOM 51 ND1 HIS 20 -8.148 -5.340 -17.602 1.00 0.00 ATOM 52 CE1 HIS 20 -8.910 -5.383 -18.710 1.00 0.00 ATOM 53 NE2 HIS 20 -8.303 -6.015 -19.694 1.00 0.00 ATOM 54 O HIS 20 -7.727 -8.768 -16.557 1.00 0.00 ATOM 55 C HIS 20 -6.551 -8.449 -16.375 1.00 0.00 ATOM 59 N GLY 22 -5.545 -9.237 -16.726 1.00 0.00 ATOM 60 CA GLY 22 -5.819 -10.513 -17.367 1.00 0.00 ATOM 61 O GLY 22 -6.275 -12.786 -16.805 1.00 0.00 ATOM 62 C GLY 22 -5.889 -11.686 -16.406 1.00 0.00 ATOM 63 N ASP 23 -5.534 -11.456 -15.143 1.00 0.00 ATOM 64 CA ASP 23 -5.521 -12.532 -14.155 1.00 0.00 ATOM 65 CB ASP 23 -4.153 -12.620 -13.475 1.00 0.00 ATOM 66 CG ASP 23 -3.048 -13.010 -14.440 1.00 0.00 ATOM 67 OD1 ASP 23 -3.183 -14.058 -15.104 1.00 0.00 ATOM 68 OD2 ASP 23 -2.048 -12.267 -14.530 1.00 0.00 ATOM 69 O ASP 23 -7.005 -13.482 -12.544 1.00 0.00 ATOM 70 C ASP 23 -6.563 -12.454 -13.050 1.00 0.00 ATOM 71 N TYR 24 -6.950 -11.246 -12.662 1.00 0.00 ATOM 72 CA TYR 24 -7.943 -11.112 -11.611 1.00 0.00 ATOM 73 CB TYR 24 -8.727 -12.415 -11.445 1.00 0.00 ATOM 74 CG TYR 24 -9.463 -12.850 -12.693 1.00 0.00 ATOM 75 CD1 TYR 24 -8.964 -13.869 -13.494 1.00 0.00 ATOM 76 CD2 TYR 24 -10.654 -12.240 -13.065 1.00 0.00 ATOM 77 CE1 TYR 24 -9.631 -14.273 -14.635 1.00 0.00 ATOM 78 CE2 TYR 24 -11.334 -12.630 -14.202 1.00 0.00 ATOM 79 CZ TYR 24 -10.812 -13.656 -14.988 1.00 0.00 ATOM 80 OH TYR 24 -11.477 -14.056 -16.124 1.00 0.00 ATOM 81 O TYR 24 -8.107 -10.163 -9.421 1.00 0.00 ATOM 82 C TYR 24 -7.390 -10.723 -10.252 1.00 0.00 ATOM 83 N GLU 25 -6.115 -11.004 -10.011 1.00 0.00 ATOM 84 CA GLU 25 -5.541 -10.658 -8.726 1.00 0.00 ATOM 85 CB GLU 25 -5.750 -11.794 -7.723 1.00 0.00 ATOM 86 CG GLU 25 -5.240 -11.490 -6.324 1.00 0.00 ATOM 87 CD GLU 25 -5.531 -12.605 -5.341 1.00 0.00 ATOM 88 OE1 GLU 25 -6.229 -13.568 -5.724 1.00 0.00 ATOM 89 OE2 GLU 25 -5.063 -12.519 -4.187 1.00 0.00 ATOM 90 O GLU 25 -3.254 -11.029 -9.364 1.00 0.00 ATOM 91 C GLU 25 -4.058 -10.323 -8.744 1.00 0.00 ATOM 92 N VAL 26 -3.723 -9.232 -8.053 1.00 0.00 ATOM 93 CA VAL 26 -2.351 -8.753 -7.893 1.00 0.00 ATOM 94 CB VAL 26 -2.277 -7.217 -7.952 1.00 0.00 ATOM 95 CG1 VAL 26 -3.064 -6.601 -6.804 1.00 0.00 ATOM 96 CG2 VAL 26 -0.830 -6.752 -7.919 1.00 0.00 ATOM 97 O VAL 26 -2.731 -9.706 -5.722 1.00 0.00 ATOM 98 C VAL 26 -1.897 -9.328 -6.558 1.00 0.00 ATOM 99 N GLY 27 -0.585 -9.397 -6.359 1.00 0.00 ATOM 100 CA GLY 27 -0.024 -9.893 -5.109 1.00 0.00 ATOM 101 O GLY 27 2.087 -8.824 -4.690 1.00 0.00 ATOM 102 C GLY 27 0.862 -8.767 -4.586 1.00 0.00 ATOM 106 N ASN 34 1.757 2.288 -1.878 1.00 0.00 ATOM 107 CA ASN 34 1.771 3.729 -2.143 1.00 0.00 ATOM 108 CB ASN 34 2.947 4.394 -1.424 1.00 0.00 ATOM 109 CG ASN 34 2.738 4.486 0.075 1.00 0.00 ATOM 110 ND2 ASN 34 3.828 4.667 0.813 1.00 0.00 ATOM 111 OD1 ASN 34 1.612 4.396 0.560 1.00 0.00 ATOM 112 O ASN 34 1.573 5.194 -4.043 1.00 0.00 ATOM 113 C ASN 34 1.826 4.060 -3.632 1.00 0.00 ATOM 114 N HIS 35 2.163 3.067 -4.442 1.00 0.00 ATOM 115 CA HIS 35 2.227 3.277 -5.876 1.00 0.00 ATOM 116 CB HIS 35 3.606 2.887 -6.412 1.00 0.00 ATOM 117 CG HIS 35 4.724 3.722 -5.870 1.00 0.00 ATOM 118 CD2 HIS 35 5.787 3.527 -4.895 1.00 0.00 ATOM 119 ND1 HIS 35 4.953 5.018 -6.279 1.00 0.00 ATOM 120 CE1 HIS 35 6.018 5.504 -5.619 1.00 0.00 ATOM 121 NE2 HIS 35 6.523 4.615 -4.786 1.00 0.00 ATOM 122 O HIS 35 0.565 2.951 -7.565 1.00 0.00 ATOM 123 C HIS 35 1.140 2.480 -6.584 1.00 0.00 ATOM 124 N THR 36 0.848 1.277 -6.092 1.00 0.00 ATOM 125 CA THR 36 -0.195 0.466 -6.705 1.00 0.00 ATOM 126 CB THR 36 -0.366 -0.877 -5.973 1.00 0.00 ATOM 127 CG2 THR 36 -1.486 -1.690 -6.607 1.00 0.00 ATOM 128 OG1 THR 36 0.850 -1.629 -6.058 1.00 0.00 ATOM 129 O THR 36 -2.234 1.315 -7.628 1.00 0.00 ATOM 130 C THR 36 -1.468 1.296 -6.669 1.00 0.00 ATOM 131 N ILE 37 -1.680 1.990 -5.554 1.00 0.00 ATOM 132 CA ILE 37 -2.850 2.850 -5.385 1.00 0.00 ATOM 133 CB ILE 37 -3.169 3.086 -3.897 1.00 0.00 ATOM 134 CG1 ILE 37 -2.037 3.867 -3.228 1.00 0.00 ATOM 135 CG2 ILE 37 -3.437 1.764 -3.194 1.00 0.00 ATOM 136 CD1 ILE 37 -2.355 4.314 -1.817 1.00 0.00 ATOM 137 O ILE 37 -3.489 4.849 -6.557 1.00 0.00 ATOM 138 C ILE 37 -2.574 4.158 -6.117 1.00 0.00 ATOM 139 N GLU 38 -1.298 4.496 -6.228 1.00 0.00 ATOM 140 CA GLU 38 -0.894 5.709 -6.911 1.00 0.00 ATOM 141 CB GLU 38 0.630 5.861 -6.877 1.00 0.00 ATOM 142 CG GLU 38 1.140 7.138 -7.523 1.00 0.00 ATOM 143 CD GLU 38 2.642 7.292 -7.402 1.00 0.00 ATOM 144 OE1 GLU 38 3.288 6.388 -6.830 1.00 0.00 ATOM 145 OE2 GLU 38 3.177 8.315 -7.879 1.00 0.00 ATOM 146 O GLU 38 -1.914 6.598 -8.879 1.00 0.00 ATOM 147 C GLU 38 -1.435 5.611 -8.321 1.00 0.00 ATOM 148 N VAL 39 -1.369 4.394 -8.867 1.00 0.00 ATOM 149 CA VAL 39 -1.814 4.079 -10.225 1.00 0.00 ATOM 150 CB VAL 39 -1.096 2.835 -10.781 1.00 0.00 ATOM 151 CG1 VAL 39 -1.690 2.431 -12.122 1.00 0.00 ATOM 152 CG2 VAL 39 0.397 3.096 -10.911 1.00 0.00 ATOM 153 O VAL 39 -3.967 4.434 -11.207 1.00 0.00 ATOM 154 C VAL 39 -3.313 3.854 -10.346 1.00 0.00 ATOM 155 N ILE 40 -3.851 2.995 -9.492 1.00 0.00 ATOM 156 CA ILE 40 -5.275 2.710 -9.515 1.00 0.00 ATOM 157 CB ILE 40 -5.706 1.887 -8.286 1.00 0.00 ATOM 158 CG1 ILE 40 -5.111 0.479 -8.352 1.00 0.00 ATOM 159 CG2 ILE 40 -7.221 1.857 -8.170 1.00 0.00 ATOM 160 CD1 ILE 40 -5.237 -0.298 -7.060 1.00 0.00 ATOM 161 O ILE 40 -6.908 4.177 -10.469 1.00 0.00 ATOM 162 C ILE 40 -6.076 4.000 -9.590 1.00 0.00 ATOM 163 N VAL 41 -5.822 4.910 -8.664 1.00 0.00 ATOM 164 CA VAL 41 -6.542 6.168 -8.668 1.00 0.00 ATOM 165 CB VAL 41 -6.109 7.070 -7.497 1.00 0.00 ATOM 166 CG1 VAL 41 -6.715 8.459 -7.640 1.00 0.00 ATOM 167 CG2 VAL 41 -6.508 6.446 -6.169 1.00 0.00 ATOM 168 O VAL 41 -7.216 7.502 -10.548 1.00 0.00 ATOM 169 C VAL 41 -6.311 6.863 -10.010 1.00 0.00 ATOM 170 N ARG 42 -5.106 6.711 -10.558 1.00 0.00 ATOM 171 CA ARG 42 -4.767 7.330 -11.830 1.00 0.00 ATOM 172 CB ARG 42 -3.263 7.226 -12.093 1.00 0.00 ATOM 173 CG ARG 42 -2.813 7.888 -13.385 1.00 0.00 ATOM 174 CD ARG 42 -1.320 7.703 -13.608 1.00 0.00 ATOM 175 NE ARG 42 -0.966 6.298 -13.799 1.00 0.00 ATOM 176 CZ ARG 42 0.268 5.816 -13.691 1.00 0.00 ATOM 177 NH1 ARG 42 0.495 4.525 -13.882 1.00 0.00 ATOM 178 NH2 ARG 42 1.272 6.629 -13.391 1.00 0.00 ATOM 179 O ARG 42 -6.174 7.435 -13.772 1.00 0.00 ATOM 180 C ARG 42 -5.531 6.713 -12.997 1.00 0.00 ATOM 181 N LEU 43 -5.446 5.384 -13.125 1.00 0.00 ATOM 182 CA LEU 43 -6.107 4.643 -14.207 1.00 0.00 ATOM 183 CB LEU 43 -5.418 3.295 -14.432 1.00 0.00 ATOM 184 CG LEU 43 -3.943 3.348 -14.837 1.00 0.00 ATOM 185 CD1 LEU 43 -3.377 1.944 -14.993 1.00 0.00 ATOM 186 CD2 LEU 43 -3.767 4.135 -16.127 1.00 0.00 ATOM 187 O LEU 43 -8.304 3.812 -14.743 1.00 0.00 ATOM 188 C LEU 43 -7.592 4.412 -13.931 1.00 0.00 ATOM 189 N TYR 44 -8.047 4.890 -12.778 1.00 0.00 ATOM 190 CA TYR 44 -9.438 4.749 -12.397 1.00 0.00 ATOM 191 CB TYR 44 -10.346 5.411 -13.434 1.00 0.00 ATOM 192 CG TYR 44 -10.043 6.873 -13.670 1.00 0.00 ATOM 193 CD1 TYR 44 -9.336 7.279 -14.794 1.00 0.00 ATOM 194 CD2 TYR 44 -10.466 7.843 -12.769 1.00 0.00 ATOM 195 CE1 TYR 44 -9.054 8.613 -15.019 1.00 0.00 ATOM 196 CE2 TYR 44 -10.192 9.182 -12.977 1.00 0.00 ATOM 197 CZ TYR 44 -9.479 9.562 -14.114 1.00 0.00 ATOM 198 OH TYR 44 -9.199 10.891 -14.335 1.00 0.00 ATOM 199 O TYR 44 -11.072 3.000 -12.275 1.00 0.00 ATOM 200 C TYR 44 -9.874 3.300 -12.216 1.00 0.00 ATOM 201 N ALA 45 -8.899 2.404 -12.027 1.00 0.00 ATOM 202 CA ALA 45 -9.192 0.998 -11.758 1.00 0.00 ATOM 203 CB ALA 45 -7.927 0.161 -11.875 1.00 0.00 ATOM 204 O ALA 45 -9.082 1.529 -9.419 1.00 0.00 ATOM 205 C ALA 45 -9.774 1.159 -10.361 1.00 0.00 ATOM 206 N GLU 46 -11.069 0.928 -10.257 1.00 0.00 ATOM 207 CA GLU 46 -11.788 1.096 -9.017 1.00 0.00 ATOM 208 CB GLU 46 -13.270 1.359 -9.289 1.00 0.00 ATOM 209 CG GLU 46 -14.101 1.586 -8.036 1.00 0.00 ATOM 210 CD GLU 46 -13.710 2.853 -7.300 1.00 0.00 ATOM 211 OE1 GLU 46 -13.078 3.731 -7.924 1.00 0.00 ATOM 212 OE2 GLU 46 -14.038 2.969 -6.100 1.00 0.00 ATOM 213 O GLU 46 -11.018 -0.055 -7.056 1.00 0.00 ATOM 214 C GLU 46 -11.624 -0.134 -8.127 1.00 0.00 ATOM 215 N ASN 47 -12.141 -1.276 -8.571 1.00 0.00 ATOM 216 CA ASN 47 -12.047 -2.518 -7.798 1.00 0.00 ATOM 217 CB ASN 47 -12.680 -3.678 -8.571 1.00 0.00 ATOM 218 CG ASN 47 -14.194 -3.597 -8.604 1.00 0.00 ATOM 219 ND2 ASN 47 -14.802 -4.297 -9.556 1.00 0.00 ATOM 220 OD1 ASN 47 -14.808 -2.913 -7.785 1.00 0.00 ATOM 221 O ASN 47 -10.430 -3.654 -6.473 1.00 0.00 ATOM 222 C ASN 47 -10.626 -2.896 -7.410 1.00 0.00 ATOM 223 N ASN 48 -9.647 -2.393 -8.151 1.00 0.00 ATOM 224 CA ASN 48 -8.252 -2.666 -7.843 1.00 0.00 ATOM 225 CB ASN 48 -7.360 -2.296 -9.029 1.00 0.00 ATOM 226 CG ASN 48 -7.483 -3.276 -10.179 1.00 0.00 ATOM 227 ND2 ASN 48 -7.099 -2.837 -11.373 1.00 0.00 ATOM 228 OD1 ASN 48 -7.917 -4.413 -9.995 1.00 0.00 ATOM 229 O ASN 48 -7.244 -2.372 -5.693 1.00 0.00 ATOM 230 C ASN 48 -7.931 -1.882 -6.587 1.00 0.00 ATOM 231 N GLU 49 -8.430 -0.651 -6.528 1.00 0.00 ATOM 232 CA GLU 49 -8.198 0.200 -5.375 1.00 0.00 ATOM 233 CB GLU 49 -8.650 1.632 -5.665 1.00 0.00 ATOM 234 CG GLU 49 -8.379 2.611 -4.535 1.00 0.00 ATOM 235 CD GLU 49 -6.899 2.799 -4.268 1.00 0.00 ATOM 236 OE1 GLU 49 -6.091 2.514 -5.177 1.00 0.00 ATOM 237 OE2 GLU 49 -6.546 3.230 -3.151 1.00 0.00 ATOM 238 O GLU 49 -8.507 -0.231 -3.045 1.00 0.00 ATOM 239 C GLU 49 -8.940 -0.386 -4.183 1.00 0.00 ATOM 240 N GLN 50 -10.056 -1.063 -4.443 1.00 0.00 ATOM 241 CA GLN 50 -10.822 -1.691 -3.368 1.00 0.00 ATOM 242 CB GLN 50 -12.194 -2.136 -3.877 1.00 0.00 ATOM 243 CG GLN 50 -13.133 -0.989 -4.214 1.00 0.00 ATOM 244 CD GLN 50 -14.451 -1.465 -4.791 1.00 0.00 ATOM 245 OE1 GLN 50 -14.696 -2.667 -4.896 1.00 0.00 ATOM 246 NE2 GLN 50 -15.308 -0.521 -5.166 1.00 0.00 ATOM 247 O GLN 50 -9.991 -3.122 -1.619 1.00 0.00 ATOM 248 C GLN 50 -10.018 -2.873 -2.822 1.00 0.00 ATOM 249 N VAL 51 -9.370 -3.615 -3.708 1.00 0.00 ATOM 250 CA VAL 51 -8.570 -4.728 -3.249 1.00 0.00 ATOM 251 CB VAL 51 -8.035 -5.561 -4.429 1.00 0.00 ATOM 252 CG1 VAL 51 -7.030 -6.593 -3.940 1.00 0.00 ATOM 253 CG2 VAL 51 -9.182 -6.237 -5.166 1.00 0.00 ATOM 254 O VAL 51 -7.085 -4.700 -1.372 1.00 0.00 ATOM 255 C VAL 51 -7.449 -4.142 -2.408 1.00 0.00 ATOM 256 N ALA 52 -6.918 -3.002 -2.841 1.00 0.00 ATOM 257 CA ALA 52 -5.857 -2.325 -2.102 1.00 0.00 ATOM 258 CB ALA 52 -5.332 -1.137 -2.893 1.00 0.00 ATOM 259 O ALA 52 -5.718 -2.061 0.275 1.00 0.00 ATOM 260 C ALA 52 -6.385 -1.884 -0.739 1.00 0.00 ATOM 261 N ILE 53 -7.581 -1.308 -0.719 1.00 0.00 ATOM 262 CA ILE 53 -8.174 -0.868 0.533 1.00 0.00 ATOM 263 CB ILE 53 -9.568 -0.253 0.312 1.00 0.00 ATOM 264 CG1 ILE 53 -9.453 1.065 -0.454 1.00 0.00 ATOM 265 CG2 ILE 53 -10.288 -0.077 1.640 1.00 0.00 ATOM 266 CD1 ILE 53 -10.776 1.588 -0.972 1.00 0.00 ATOM 267 O ILE 53 -7.898 -1.876 2.686 1.00 0.00 ATOM 268 C ILE 53 -8.264 -2.018 1.520 1.00 0.00 ATOM 269 N ASP 54 -8.756 -3.160 1.060 1.00 0.00 ATOM 270 CA ASP 54 -8.873 -4.303 1.941 1.00 0.00 ATOM 271 CB ASP 54 -9.433 -5.509 1.184 1.00 0.00 ATOM 272 CG ASP 54 -10.904 -5.353 0.847 1.00 0.00 ATOM 273 OD1 ASP 54 -11.554 -4.458 1.427 1.00 0.00 ATOM 274 OD2 ASP 54 -11.405 -6.126 0.004 1.00 0.00 ATOM 275 O ASP 54 -7.361 -4.844 3.719 1.00 0.00 ATOM 276 C ASP 54 -7.497 -4.591 2.521 1.00 0.00 ATOM 277 N ASP 55 -6.475 -4.522 1.673 1.00 0.00 ATOM 278 CA ASP 55 -5.114 -4.786 2.113 1.00 0.00 ATOM 279 CB ASP 55 -4.163 -4.839 0.916 1.00 0.00 ATOM 280 CG ASP 55 -4.363 -6.080 0.068 1.00 0.00 ATOM 281 OD1 ASP 55 -5.030 -7.023 0.544 1.00 0.00 ATOM 282 OD2 ASP 55 -3.853 -6.110 -1.072 1.00 0.00 ATOM 283 O ASP 55 -3.684 -4.093 3.900 1.00 0.00 ATOM 284 C ASP 55 -4.570 -3.771 3.113 1.00 0.00 ATOM 285 N VAL 56 -5.079 -2.542 3.068 1.00 0.00 ATOM 286 CA VAL 56 -4.628 -1.491 3.981 1.00 0.00 ATOM 287 CB VAL 56 -4.668 -0.105 3.310 1.00 0.00 ATOM 288 CG1 VAL 56 -4.320 0.983 4.314 1.00 0.00 ATOM 289 CG2 VAL 56 -3.719 -0.061 2.122 1.00 0.00 ATOM 290 O VAL 56 -4.983 -1.585 6.348 1.00 0.00 ATOM 291 C VAL 56 -5.487 -1.508 5.230 1.00 0.00 ATOM 292 N ASP 57 -6.794 -1.424 5.013 1.00 0.00 ATOM 293 CA ASP 57 -7.781 -1.430 6.079 1.00 0.00 ATOM 294 CB ASP 57 -9.164 -1.778 5.526 1.00 0.00 ATOM 295 CG ASP 57 -10.257 -1.650 6.570 1.00 0.00 ATOM 296 OD1 ASP 57 -10.476 -0.526 7.066 1.00 0.00 ATOM 297 OD2 ASP 57 -10.894 -2.676 6.890 1.00 0.00 ATOM 298 O ASP 57 -7.558 -2.157 8.363 1.00 0.00 ATOM 299 C ASP 57 -7.372 -2.427 7.179 1.00 0.00 ATOM 300 N GLY 58 -6.771 -3.550 6.792 1.00 0.00 ATOM 301 CA GLY 58 -6.340 -4.535 7.774 1.00 0.00 ATOM 302 O GLY 58 -4.309 -5.619 8.429 1.00 0.00 ATOM 303 C GLY 58 -4.838 -4.589 8.011 1.00 0.00 ATOM 304 N THR 59 -4.147 -3.483 7.747 1.00 0.00 ATOM 305 CA THR 59 -2.699 -3.418 7.932 1.00 0.00 ATOM 306 CB THR 59 -1.978 -3.040 6.625 1.00 0.00 ATOM 307 CG2 THR 59 -2.262 -4.070 5.542 1.00 0.00 ATOM 308 OG1 THR 59 -2.443 -1.761 6.173 1.00 0.00 ATOM 309 O THR 59 -1.199 -2.010 9.191 1.00 0.00 ATOM 310 C THR 59 -2.354 -2.412 9.027 1.00 0.00 ATOM 311 N LEU 60 -3.373 -2.006 9.777 1.00 0.00 ATOM 312 CA LEU 60 -3.199 -1.044 10.864 1.00 0.00 ATOM 313 CB LEU 60 -4.555 -0.659 11.460 1.00 0.00 ATOM 314 CG LEU 60 -5.365 0.381 10.683 1.00 0.00 ATOM 315 CD1 LEU 60 -4.620 1.706 10.618 1.00 0.00 ATOM 316 CD2 LEU 60 -5.677 -0.119 9.280 1.00 0.00 ATOM 317 O LEU 60 -2.268 -2.816 12.163 1.00 0.00 ATOM 318 C LEU 60 -2.288 -1.615 11.945 1.00 0.00 ATOM 322 N PHE 65 0.748 2.920 11.202 1.00 0.00 ATOM 323 CA PHE 65 -0.657 3.095 11.542 1.00 0.00 ATOM 324 CB PHE 65 -0.940 2.557 12.946 1.00 0.00 ATOM 325 CG PHE 65 -0.340 3.389 14.044 1.00 0.00 ATOM 326 CD1 PHE 65 -1.039 4.456 14.584 1.00 0.00 ATOM 327 CD2 PHE 65 0.919 3.103 14.539 1.00 0.00 ATOM 328 CE1 PHE 65 -0.488 5.221 15.594 1.00 0.00 ATOM 329 CE2 PHE 65 1.470 3.869 15.551 1.00 0.00 ATOM 330 CZ PHE 65 0.773 4.923 16.078 1.00 0.00 ATOM 331 O PHE 65 -2.236 4.890 11.307 1.00 0.00 ATOM 332 C PHE 65 -1.059 4.563 11.448 1.00 0.00 ATOM 333 N ILE 66 -0.074 5.449 11.521 1.00 0.00 ATOM 334 CA ILE 66 -0.335 6.882 11.462 1.00 0.00 ATOM 335 CB ILE 66 0.631 7.670 12.367 1.00 0.00 ATOM 336 CG1 ILE 66 0.790 6.968 13.717 1.00 0.00 ATOM 337 CG2 ILE 66 0.156 9.107 12.529 1.00 0.00 ATOM 338 CD1 ILE 66 2.130 7.210 14.376 1.00 0.00 ATOM 339 O ILE 66 -1.099 8.109 9.555 1.00 0.00 ATOM 340 C ILE 66 -0.237 7.371 10.024 1.00 0.00 ATOM 341 N GLU 67 0.822 6.954 9.334 1.00 0.00 ATOM 342 CA GLU 67 1.028 7.360 7.956 1.00 0.00 ATOM 343 CB GLU 67 2.361 6.821 7.432 1.00 0.00 ATOM 344 CG GLU 67 3.583 7.472 8.056 1.00 0.00 ATOM 345 CD GLU 67 4.883 6.881 7.547 1.00 0.00 ATOM 346 OE1 GLU 67 4.855 5.747 7.026 1.00 0.00 ATOM 347 OE2 GLU 67 5.929 7.552 7.670 1.00 0.00 ATOM 348 O GLU 67 -0.437 7.512 6.068 1.00 0.00 ATOM 349 C GLU 67 -0.106 6.887 7.079 1.00 0.00 ATOM 350 N PHE 68 -0.697 5.765 7.466 1.00 0.00 ATOM 351 CA PHE 68 -1.813 5.215 6.727 1.00 0.00 ATOM 352 CB PHE 68 -2.264 3.889 7.343 1.00 0.00 ATOM 353 CG PHE 68 -1.330 2.745 7.072 1.00 0.00 ATOM 354 CD1 PHE 68 -0.523 2.238 8.075 1.00 0.00 ATOM 355 CD2 PHE 68 -1.259 2.175 5.814 1.00 0.00 ATOM 356 CE1 PHE 68 0.336 1.184 7.825 1.00 0.00 ATOM 357 CE2 PHE 68 -0.401 1.123 5.563 1.00 0.00 ATOM 358 CZ PHE 68 0.396 0.627 6.562 1.00 0.00 ATOM 359 O PHE 68 -3.298 6.769 5.683 1.00 0.00 ATOM 360 C PHE 68 -2.924 6.252 6.733 1.00 0.00 ATOM 361 N GLU 69 -3.432 6.572 7.920 1.00 0.00 ATOM 362 CA GLU 69 -4.513 7.548 8.056 1.00 0.00 ATOM 363 CB GLU 69 -4.721 7.914 9.527 1.00 0.00 ATOM 364 CG GLU 69 -5.873 8.876 9.769 1.00 0.00 ATOM 365 CD GLU 69 -6.097 9.158 11.243 1.00 0.00 ATOM 366 OE1 GLU 69 -5.329 8.625 12.072 1.00 0.00 ATOM 367 OE2 GLU 69 -7.038 9.910 11.568 1.00 0.00 ATOM 368 O GLU 69 -5.216 9.519 6.867 1.00 0.00 ATOM 369 C GLU 69 -4.271 8.824 7.255 1.00 0.00 ATOM 370 N ASP 70 -3.004 9.132 7.008 1.00 0.00 ATOM 371 CA ASP 70 -2.647 10.323 6.254 1.00 0.00 ATOM 372 CB ASP 70 -1.365 10.946 6.810 1.00 0.00 ATOM 373 CG ASP 70 -1.614 11.784 8.049 1.00 0.00 ATOM 374 OD1 ASP 70 -2.793 12.081 8.338 1.00 0.00 ATOM 375 OD2 ASP 70 -0.632 12.142 8.731 1.00 0.00 ATOM 376 O ASP 70 -2.520 10.895 3.922 1.00 0.00 ATOM 377 C ASP 70 -2.473 10.002 4.770 1.00 0.00 ATOM 378 N GLY 71 -2.290 8.716 4.468 1.00 0.00 ATOM 379 CA GLY 71 -2.145 8.232 3.094 1.00 0.00 ATOM 380 O GLY 71 -3.809 8.425 1.375 1.00 0.00 ATOM 381 C GLY 71 -3.547 8.074 2.520 1.00 0.00 ATOM 382 N LEU 72 -4.446 7.543 3.338 1.00 0.00 ATOM 383 CA LEU 72 -5.829 7.335 2.945 1.00 0.00 ATOM 384 CB LEU 72 -6.585 6.565 4.027 1.00 0.00 ATOM 385 CG LEU 72 -6.514 5.038 3.948 1.00 0.00 ATOM 386 CD1 LEU 72 -7.154 4.536 2.662 1.00 0.00 ATOM 387 CD2 LEU 72 -5.073 4.561 4.043 1.00 0.00 ATOM 388 O LEU 72 -7.450 8.751 1.917 1.00 0.00 ATOM 389 C LEU 72 -6.493 8.673 2.674 1.00 0.00 ATOM 390 N LEU 73 -5.979 9.725 3.299 1.00 0.00 ATOM 391 CA LEU 73 -6.527 11.065 3.123 1.00 0.00 ATOM 392 CB LEU 73 -6.014 12.001 4.218 1.00 0.00 ATOM 393 CG LEU 73 -6.651 13.391 4.276 1.00 0.00 ATOM 394 CD1 LEU 73 -8.141 13.288 4.572 1.00 0.00 ATOM 395 CD2 LEU 73 -5.964 14.256 5.322 1.00 0.00 ATOM 396 O LEU 73 -7.057 12.029 0.987 1.00 0.00 ATOM 397 C LEU 73 -6.177 11.625 1.747 1.00 0.00 ATOM 398 N PHE 74 -4.885 11.651 1.438 1.00 0.00 ATOM 399 CA PHE 74 -4.397 12.142 0.154 1.00 0.00 ATOM 400 CB PHE 74 -2.877 11.989 0.064 1.00 0.00 ATOM 401 CG PHE 74 -2.293 12.490 -1.226 1.00 0.00 ATOM 402 CD1 PHE 74 -2.101 13.844 -1.437 1.00 0.00 ATOM 403 CD2 PHE 74 -1.937 11.606 -2.230 1.00 0.00 ATOM 404 CE1 PHE 74 -1.563 14.305 -2.624 1.00 0.00 ATOM 405 CE2 PHE 74 -1.400 12.066 -3.417 1.00 0.00 ATOM 406 CZ PHE 74 -1.213 13.408 -3.617 1.00 0.00 ATOM 407 O PHE 74 -5.042 11.875 -2.146 1.00 0.00 ATOM 408 C PHE 74 -5.069 11.410 -1.008 1.00 0.00 ATOM 409 N TYR 75 -5.673 10.263 -0.715 1.00 0.00 ATOM 410 CA TYR 75 -6.335 9.459 -1.731 1.00 0.00 ATOM 411 CB TYR 75 -5.730 8.054 -1.780 1.00 0.00 ATOM 412 CG TYR 75 -4.350 8.003 -2.399 1.00 0.00 ATOM 413 CD1 TYR 75 -3.232 8.391 -1.673 1.00 0.00 ATOM 414 CD2 TYR 75 -4.172 7.567 -3.705 1.00 0.00 ATOM 415 CE1 TYR 75 -1.967 8.347 -2.229 1.00 0.00 ATOM 416 CE2 TYR 75 -2.915 7.516 -4.278 1.00 0.00 ATOM 417 CZ TYR 75 -1.809 7.912 -3.528 1.00 0.00 ATOM 418 OH TYR 75 -0.551 7.868 -4.083 1.00 0.00 ATOM 419 O TYR 75 -8.479 8.479 -2.106 1.00 0.00 ATOM 420 C TYR 75 -7.837 9.337 -1.524 1.00 0.00 ATOM 421 N ASN 76 -8.391 10.204 -0.688 1.00 0.00 ATOM 422 CA ASN 76 -9.821 10.206 -0.396 1.00 0.00 ATOM 423 CB ASN 76 -10.601 10.860 -1.540 1.00 0.00 ATOM 424 CG ASN 76 -12.031 11.184 -1.158 1.00 0.00 ATOM 425 ND2 ASN 76 -12.930 11.128 -2.135 1.00 0.00 ATOM 426 OD1 ASN 76 -12.324 11.481 -0.001 1.00 0.00 ATOM 427 O ASN 76 -11.564 8.541 -0.518 1.00 0.00 ATOM 428 C ASN 76 -10.429 8.818 -0.123 1.00 0.00 ATOM 432 N SER 80 -11.399 3.551 4.946 1.00 0.00 ATOM 433 CA SER 80 -10.053 3.197 5.335 1.00 0.00 ATOM 434 CB SER 80 -9.130 3.176 4.116 1.00 0.00 ATOM 435 OG SER 80 -9.492 2.141 3.219 1.00 0.00 ATOM 436 O SER 80 -8.981 3.836 7.365 1.00 0.00 ATOM 437 C SER 80 -9.600 4.203 6.372 1.00 0.00 ATOM 438 N VAL 81 -9.923 5.471 6.130 1.00 0.00 ATOM 439 CA VAL 81 -9.580 6.568 7.032 1.00 0.00 ATOM 440 CB VAL 81 -9.937 7.935 6.419 1.00 0.00 ATOM 441 CG1 VAL 81 -9.763 9.041 7.449 1.00 0.00 ATOM 442 CG2 VAL 81 -9.084 8.207 5.189 1.00 0.00 ATOM 443 O VAL 81 -9.697 6.223 9.405 1.00 0.00 ATOM 444 C VAL 81 -10.313 6.331 8.350 1.00 0.00 ATOM 445 N VAL 82 -11.636 6.239 8.279 1.00 0.00 ATOM 446 CA VAL 82 -12.468 5.997 9.452 1.00 0.00 ATOM 447 CB VAL 82 -13.928 5.708 9.059 1.00 0.00 ATOM 448 CG1 VAL 82 -14.035 4.364 8.355 1.00 0.00 ATOM 449 CG2 VAL 82 -14.827 5.745 10.285 1.00 0.00 ATOM 450 O VAL 82 -12.010 4.831 11.497 1.00 0.00 ATOM 451 C VAL 82 -11.907 4.839 10.274 1.00 0.00 ATOM 452 N ASP 83 -11.308 3.864 9.596 1.00 0.00 ATOM 453 CA ASP 83 -10.745 2.694 10.267 1.00 0.00 ATOM 454 CB ASP 83 -10.768 1.481 9.337 1.00 0.00 ATOM 455 CG ASP 83 -12.175 1.001 9.037 1.00 0.00 ATOM 456 OD1 ASP 83 -12.940 0.769 9.996 1.00 0.00 ATOM 457 OD2 ASP 83 -12.512 0.862 7.843 1.00 0.00 ATOM 458 O ASP 83 -8.717 2.070 11.373 1.00 0.00 ATOM 459 C ASP 83 -9.323 2.936 10.751 1.00 0.00 ATOM 460 N ASP 84 -8.786 4.107 10.447 1.00 0.00 ATOM 461 CA ASP 84 -7.436 4.449 10.868 1.00 0.00 ATOM 462 CB ASP 84 -6.670 5.113 9.721 1.00 0.00 ATOM 463 CG ASP 84 -6.431 4.170 8.557 1.00 0.00 ATOM 464 OD1 ASP 84 -6.391 2.943 8.784 1.00 0.00 ATOM 465 OD2 ASP 84 -6.283 4.660 7.418 1.00 0.00 ATOM 466 O ASP 84 -6.766 5.217 13.042 1.00 0.00 ATOM 467 C ASP 84 -7.522 5.364 12.083 1.00 0.00 ATOM 468 N GLU 85 -8.458 6.307 12.038 1.00 0.00 ATOM 469 CA GLU 85 -8.641 7.231 13.140 1.00 0.00 ATOM 470 CB GLU 85 -9.673 8.300 12.777 1.00 0.00 ATOM 471 CG GLU 85 -9.886 9.349 13.855 1.00 0.00 ATOM 472 CD GLU 85 -10.856 10.433 13.430 1.00 0.00 ATOM 473 OE1 GLU 85 -11.377 10.354 12.298 1.00 0.00 ATOM 474 OE2 GLU 85 -11.096 11.363 14.230 1.00 0.00 ATOM 475 O GLU 85 -8.657 6.782 15.489 1.00 0.00 ATOM 476 C GLU 85 -9.069 6.453 14.384 1.00 0.00 ATOM 477 N GLU 86 -9.863 5.402 14.195 1.00 0.00 ATOM 478 CA GLU 86 -10.366 4.602 15.313 1.00 0.00 ATOM 479 CB GLU 86 -11.598 3.800 14.887 1.00 0.00 ATOM 480 CG GLU 86 -12.785 3.941 15.826 1.00 0.00 ATOM 481 CD GLU 86 -12.568 3.235 17.150 1.00 0.00 ATOM 482 OE1 GLU 86 -12.426 1.994 17.145 1.00 0.00 ATOM 483 OE2 GLU 86 -12.541 3.922 18.192 1.00 0.00 ATOM 484 O GLU 86 -9.755 2.805 16.773 1.00 0.00 ATOM 485 C GLU 86 -9.376 3.618 15.936 1.00 0.00 ATOM 486 N TYR 87 -8.117 3.675 15.525 1.00 0.00 ATOM 487 CA TYR 87 -7.099 2.804 16.101 1.00 0.00 ATOM 488 CB TYR 87 -6.405 1.993 15.006 1.00 0.00 ATOM 489 CG TYR 87 -5.266 1.134 15.508 1.00 0.00 ATOM 490 CD1 TYR 87 -5.499 -0.147 15.991 1.00 0.00 ATOM 491 CD2 TYR 87 -3.959 1.607 15.499 1.00 0.00 ATOM 492 CE1 TYR 87 -4.466 -0.939 16.452 1.00 0.00 ATOM 493 CE2 TYR 87 -2.913 0.829 15.955 1.00 0.00 ATOM 494 CZ TYR 87 -3.176 -0.453 16.435 1.00 0.00 ATOM 495 OH TYR 87 -2.145 -1.239 16.893 1.00 0.00 ATOM 496 O TYR 87 -5.659 3.469 17.901 1.00 0.00 ATOM 497 C TYR 87 -6.183 3.762 16.831 1.00 0.00 ATOM 498 N LEU 88 -6.006 4.923 16.219 1.00 0.00 ATOM 499 CA LEU 88 -5.183 5.982 16.774 1.00 0.00 ATOM 500 CB LEU 88 -4.765 6.966 15.679 1.00 0.00 ATOM 501 CG LEU 88 -3.852 8.115 16.112 1.00 0.00 ATOM 502 CD1 LEU 88 -2.444 7.609 16.387 1.00 0.00 ATOM 503 CD2 LEU 88 -3.825 9.208 15.054 1.00 0.00 ATOM 504 O LEU 88 -5.512 6.936 18.955 1.00 0.00 ATOM 505 C LEU 88 -6.006 6.650 17.872 1.00 0.00 ATOM 506 N VAL 89 -7.275 6.890 17.593 1.00 0.00 ATOM 507 CA VAL 89 -8.111 7.553 18.559 1.00 0.00 ATOM 508 CB VAL 89 -9.559 7.692 18.052 1.00 0.00 ATOM 509 CG1 VAL 89 -10.242 6.334 18.014 1.00 0.00 ATOM 510 CG2 VAL 89 -10.338 8.661 18.928 1.00 0.00 ATOM 511 O VAL 89 -8.218 7.461 20.970 1.00 0.00 ATOM 512 C VAL 89 -8.119 6.825 19.919 1.00 0.00 ATOM 513 N THR 90 -7.902 5.514 19.893 1.00 0.00 ATOM 514 CA THR 90 -7.918 4.657 21.076 1.00 0.00 ATOM 515 CB THR 90 -8.681 3.346 20.811 1.00 0.00 ATOM 516 CG2 THR 90 -8.742 2.501 22.074 1.00 0.00 ATOM 517 OG1 THR 90 -10.019 3.643 20.392 1.00 0.00 ATOM 518 O THR 90 -6.435 4.243 22.949 1.00 0.00 ATOM 519 C THR 90 -6.598 4.201 21.724 1.00 0.00 TER END