PFRMAT TS TARGET T0538 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 T0538 model 1 Thu May 13 21:09:25 2010 MODEL 1 PARENT N/A ATOM 1 N MET 1 4.423 -4.949 -1.718 1.00999.00 ATOM 2 CA MET 1 4.143 -5.073 -3.139 1.00999.00 ATOM 3 CB MET 1 5.428 -5.023 -4.004 1.00999.00 ATOM 4 CG MET 1 6.077 -3.646 -4.162 1.00999.00 ATOM 5 SD MET 1 7.602 -3.682 -5.107 1.00999.00 ATOM 6 CE MET 1 8.732 -4.489 -3.953 1.00999.00 ATOM 7 O MET 1 2.604 -6.454 -4.412 1.00999.00 ATOM 8 C MET 1 3.452 -6.392 -3.503 1.00999.00 ATOM 9 N ASN 2 3.831 -7.397 -2.723 1.00999.00 ATOM 10 CA ASN 2 3.253 -8.728 -2.871 1.00999.00 ATOM 11 CB ASN 2 4.020 -9.743 -2.022 1.00999.00 ATOM 12 CG ASN 2 5.412 -10.018 -2.557 1.00999.00 ATOM 13 ND2 ASN 2 6.307 -10.455 -1.678 1.00999.00 ATOM 14 OD1 ASN 2 5.675 -9.841 -3.747 1.00999.00 ATOM 15 O ASN 2 1.083 -9.713 -3.017 1.00999.00 ATOM 16 C ASN 2 1.767 -8.807 -2.502 1.00999.00 ATOM 17 N LEU 3 1.254 -7.958 -1.628 1.00999.00 ATOM 18 CA LEU 3 -0.142 -8.065 -1.226 1.00999.00 ATOM 19 CB LEU 3 -0.364 -7.421 0.144 1.00999.00 ATOM 20 CG LEU 3 0.406 -8.034 1.316 1.00999.00 ATOM 21 CD1 LEU 3 0.166 -7.240 2.590 1.00999.00 ATOM 22 CD2 LEU 3 0.009 -9.489 1.515 1.00999.00 ATOM 23 O LEU 3 -0.603 -7.130 -3.392 1.00999.00 ATOM 24 C LEU 3 -1.037 -7.411 -2.269 1.00999.00 ATOM 25 N ARG 4 -2.413 -7.197 -2.218 1.00999.00 ATOM 26 CA ARG 4 -3.355 -6.573 -3.127 1.00999.00 ATOM 27 CB ARG 4 -4.691 -7.321 -3.111 1.00999.00 ATOM 28 CG ARG 4 -5.734 -6.749 -4.058 1.00999.00 ATOM 29 CD ARG 4 -7.003 -7.585 -4.051 1.00999.00 ATOM 30 NE ARG 4 -8.027 -7.033 -4.933 1.00999.00 ATOM 31 CZ ARG 4 -9.258 -7.520 -5.047 1.00999.00 ATOM 32 NH1 ARG 4 -10.123 -6.952 -5.876 1.00999.00 ATOM 33 NH2 ARG 4 -9.621 -8.577 -4.332 1.00999.00 ATOM 34 O ARG 4 -3.368 -4.739 -1.583 1.00999.00 ATOM 35 C ARG 4 -3.397 -5.094 -2.762 1.00999.00 ATOM 36 N TRP 5 -3.406 -4.231 -3.773 1.00999.00 ATOM 37 CA TRP 5 -3.384 -2.803 -3.539 1.00999.00 ATOM 38 CB TRP 5 -2.120 -2.105 -4.112 1.00999.00 ATOM 39 CG TRP 5 -0.849 -2.578 -3.479 1.00999.00 ATOM 40 CD1 TRP 5 -0.230 -3.779 -3.676 1.00999.00 ATOM 41 CD2 TRP 5 -0.087 -1.894 -2.478 1.00999.00 ATOM 42 CE2 TRP 5 0.978 -2.745 -2.110 1.00999.00 ATOM 43 CE3 TRP 5 -0.202 -0.643 -1.854 1.00999.00 ATOM 44 NE1 TRP 5 0.866 -3.889 -2.855 1.00999.00 ATOM 45 CZ2 TRP 5 1.927 -2.386 -1.143 1.00999.00 ATOM 46 CZ3 TRP 5 0.738 -0.284 -0.893 1.00999.00 ATOM 47 CH2 TRP 5 1.791 -1.156 -0.548 1.00999.00 ATOM 48 O TRP 5 -5.048 -2.385 -5.215 1.00999.00 ATOM 49 C TRP 5 -4.679 -2.188 -4.057 1.00999.00 ATOM 50 N THR 6 -5.369 -1.443 -3.198 1.00999.00 ATOM 51 CA THR 6 -6.601 -0.818 -3.587 1.00999.00 ATOM 52 CB THR 6 -7.618 -0.810 -2.430 1.00999.00 ATOM 53 CG2 THR 6 -7.835 -2.220 -1.903 1.00999.00 ATOM 54 OG1 THR 6 -7.126 0.009 -1.363 1.00999.00 ATOM 55 O THR 6 -5.346 1.215 -3.904 1.00999.00 ATOM 56 C THR 6 -6.378 0.581 -4.146 1.00999.00 ATOM 57 N SER 7 -7.369 1.096 -4.893 1.00999.00 ATOM 58 CA SER 7 -7.280 2.427 -5.458 1.00999.00 ATOM 59 CB SER 7 -8.444 2.660 -6.422 1.00999.00 ATOM 60 OG SER 7 -9.683 2.664 -5.735 1.00999.00 ATOM 61 O SER 7 -6.560 4.540 -4.578 1.00999.00 ATOM 62 C SER 7 -7.218 3.515 -4.392 1.00999.00 ATOM 63 N GLU 8 -7.902 3.292 -3.274 1.00999.00 ATOM 64 CA GLU 8 -7.904 4.242 -2.224 1.00999.00 ATOM 65 CB GLU 8 -8.887 3.761 -1.154 1.00999.00 ATOM 66 CG GLU 8 -10.342 3.788 -1.591 1.00999.00 ATOM 67 CD GLU 8 -10.842 5.193 -1.864 1.00999.00 ATOM 68 OE1 GLU 8 -10.674 6.065 -0.986 1.00999.00 ATOM 69 OE2 GLU 8 -11.401 5.423 -2.957 1.00999.00 ATOM 70 O GLU 8 -6.066 5.585 -1.474 1.00999.00 ATOM 71 C GLU 8 -6.504 4.449 -1.666 1.00999.00 ATOM 72 N ALA 9 -5.800 3.352 -1.405 1.00999.00 ATOM 73 CA ALA 9 -4.447 3.432 -0.870 1.00999.00 ATOM 74 CB ALA 9 -3.939 2.054 -0.475 1.00999.00 ATOM 75 O ALA 9 -2.643 4.866 -1.520 1.00999.00 ATOM 76 C ALA 9 -3.498 4.051 -1.882 1.00999.00 ATOM 77 N LYS 10 -3.643 3.681 -3.162 1.00999.00 ATOM 78 CA LYS 10 -2.759 4.209 -4.185 1.00999.00 ATOM 79 CB LYS 10 -2.977 3.397 -5.463 1.00999.00 ATOM 80 CG LYS 10 -2.475 1.965 -5.381 1.00999.00 ATOM 81 CD LYS 10 -2.717 1.219 -6.683 1.00999.00 ATOM 82 CE LYS 10 -2.196 -0.207 -6.609 1.00999.00 ATOM 83 NZ LYS 10 -2.472 -0.965 -7.859 1.00999.00 ATOM 84 O LYS 10 -2.047 6.432 -4.710 1.00999.00 ATOM 85 C LYS 10 -2.986 5.691 -4.416 1.00999.00 ATOM 86 N THR 11 -4.249 6.159 -4.291 1.00999.00 ATOM 87 CA THR 11 -4.540 7.570 -4.466 1.00999.00 ATOM 88 CB THR 11 -6.061 7.786 -4.358 1.00999.00 ATOM 89 CG2 THR 11 -6.401 9.262 -4.502 1.00999.00 ATOM 90 OG1 THR 11 -6.725 7.058 -5.399 1.00999.00 ATOM 91 O THR 11 -3.113 9.401 -3.824 1.00999.00 ATOM 92 C THR 11 -3.723 8.389 -3.469 1.00999.00 ATOM 93 N LYS 12 -3.714 7.943 -2.223 1.00999.00 ATOM 94 CA LYS 12 -2.972 8.623 -1.165 1.00999.00 ATOM 95 CB LYS 12 -3.411 8.111 0.207 1.00999.00 ATOM 96 CG LYS 12 -4.834 8.491 0.585 1.00999.00 ATOM 97 CD LYS 12 -5.204 7.949 1.956 1.00999.00 ATOM 98 CE LYS 12 -6.625 8.336 2.337 1.00999.00 ATOM 99 NZ LYS 12 -7.017 7.776 3.660 1.00999.00 ATOM 100 O LYS 12 -0.704 9.410 -1.156 1.00999.00 ATOM 101 C LYS 12 -1.464 8.466 -1.361 1.00999.00 ATOM 102 N LEU 13 -1.033 7.286 -1.764 1.00999.00 ATOM 103 CA LEU 13 0.378 7.033 -2.018 1.00999.00 ATOM 104 CB LEU 13 0.602 5.543 -2.290 1.00999.00 ATOM 105 CG LEU 13 0.348 4.594 -1.118 1.00999.00 ATOM 106 CD1 LEU 13 0.459 3.145 -1.564 1.00999.00 ATOM 107 CD2 LEU 13 1.318 4.874 0.021 1.00999.00 ATOM 108 O LEU 13 2.075 8.286 -3.172 1.00999.00 ATOM 109 C LEU 13 0.911 7.890 -3.167 1.00999.00 ATOM 110 N LYS 14 0.040 8.182 -4.124 1.00999.00 ATOM 111 CA LYS 14 0.412 9.020 -5.253 1.00999.00 ATOM 112 CB LYS 14 -0.697 9.018 -6.307 1.00999.00 ATOM 113 CG LYS 14 -0.883 7.683 -7.010 1.00999.00 ATOM 114 CD LYS 14 -1.995 7.753 -8.043 1.00999.00 ATOM 115 CE LYS 14 -2.165 6.426 -8.763 1.00999.00 ATOM 116 NZ LYS 14 -3.268 6.472 -9.762 1.00999.00 ATOM 117 O LYS 14 1.398 11.189 -5.607 1.00999.00 ATOM 118 C LYS 14 0.730 10.466 -4.862 1.00999.00 ATOM 119 N ASN 15 0.276 10.871 -3.608 1.00999.00 ATOM 120 CA ASN 15 0.653 12.158 -3.027 1.00999.00 ATOM 121 CB ASN 15 -0.302 12.549 -1.901 1.00999.00 ATOM 122 CG ASN 15 -1.712 12.752 -2.403 1.00999.00 ATOM 123 ND2 ASN 15 -2.657 12.058 -1.790 1.00999.00 ATOM 124 OD1 ASN 15 -1.945 13.511 -3.355 1.00999.00 ATOM 125 O ASN 15 2.473 13.178 -1.824 1.00999.00 ATOM 126 C ASN 15 2.038 12.174 -2.391 1.00999.00 ATOM 127 N ILE 16 2.708 11.041 -2.477 1.00999.00 ATOM 128 CA ILE 16 4.013 10.856 -1.877 1.00999.00 ATOM 129 CB ILE 16 4.001 9.424 -1.195 1.00999.00 ATOM 130 CG1 ILE 16 3.096 9.541 0.041 1.00999.00 ATOM 131 CG2 ILE 16 5.417 9.058 -0.801 1.00999.00 ATOM 132 CD1 ILE 16 2.868 8.209 0.735 1.00999.00 ATOM 133 O ILE 16 4.828 10.130 -4.008 1.00999.00 ATOM 134 C ILE 16 5.052 10.788 -2.994 1.00999.00 ATOM 135 N PRO 17 6.183 11.502 -2.840 1.00999.00 ATOM 136 CA PRO 17 7.276 11.494 -3.823 1.00999.00 ATOM 137 CB PRO 17 8.385 12.303 -3.146 1.00999.00 ATOM 138 CG PRO 17 7.660 13.256 -2.256 1.00999.00 ATOM 139 CD PRO 17 6.492 12.495 -1.692 1.00999.00 ATOM 140 O PRO 17 7.813 9.216 -3.262 1.00999.00 ATOM 141 C PRO 17 7.755 10.078 -4.143 1.00999.00 ATOM 142 N PHE 18 7.973 9.800 -5.493 1.00999.00 ATOM 143 CA PHE 18 8.283 8.455 -5.979 1.00999.00 ATOM 144 CB PHE 18 8.672 8.496 -7.458 1.00999.00 ATOM 145 CG PHE 18 8.996 7.148 -8.038 1.00999.00 ATOM 146 CD1 PHE 18 7.987 6.273 -8.399 1.00999.00 ATOM 147 CD2 PHE 18 10.309 6.756 -8.220 1.00999.00 ATOM 148 CE1 PHE 18 8.285 5.034 -8.931 1.00999.00 ATOM 149 CE2 PHE 18 10.608 5.516 -8.753 1.00999.00 ATOM 150 CZ PHE 18 9.603 4.656 -9.108 1.00999.00 ATOM 151 O PHE 18 9.396 6.559 -4.959 1.00999.00 ATOM 152 C PHE 18 9.388 7.808 -5.161 1.00999.00 ATOM 153 N PHE 19 10.380 8.646 -4.709 1.00999.00 ATOM 154 CA PHE 19 11.542 8.032 -4.035 1.00999.00 ATOM 155 CB PHE 19 12.602 9.093 -3.785 1.00999.00 ATOM 156 CG PHE 19 13.115 9.695 -5.038 1.00999.00 ATOM 157 CD1 PHE 19 12.762 10.992 -5.372 1.00999.00 ATOM 158 CD2 PHE 19 13.858 8.943 -5.939 1.00999.00 ATOM 159 CE1 PHE 19 13.133 11.550 -6.599 1.00999.00 ATOM 160 CE2 PHE 19 14.238 9.501 -7.187 1.00999.00 ATOM 161 CZ PHE 19 13.862 10.808 -7.499 1.00999.00 ATOM 162 O PHE 19 11.643 6.272 -2.452 1.00999.00 ATOM 163 C PHE 19 11.118 7.348 -2.742 1.00999.00 ATOM 164 N ALA 20 10.153 7.900 -2.074 1.00999.00 ATOM 165 CA ALA 20 9.646 7.457 -0.782 1.00999.00 ATOM 166 CB ALA 20 9.402 8.651 0.129 1.00999.00 ATOM 167 O ALA 20 7.879 6.132 0.146 1.00999.00 ATOM 168 C ALA 20 8.363 6.641 -0.863 1.00999.00 ATOM 169 N ARG 21 7.889 6.910 -2.177 1.00999.00 ATOM 170 CA ARG 21 6.755 6.006 -2.335 1.00999.00 ATOM 171 CB ARG 21 6.223 6.007 -3.781 1.00999.00 ATOM 172 CG ARG 21 5.750 7.378 -4.233 1.00999.00 ATOM 173 CD ARG 21 5.232 7.384 -5.649 1.00999.00 ATOM 174 NE ARG 21 4.580 8.636 -5.965 1.00999.00 ATOM 175 CZ ARG 21 3.809 8.845 -7.035 1.00999.00 ATOM 176 NH1 ARG 21 3.603 7.869 -7.923 1.00999.00 ATOM 177 NH2 ARG 21 3.252 10.044 -7.191 1.00999.00 ATOM 178 O ARG 21 6.324 3.829 -1.407 1.00999.00 ATOM 179 C ARG 21 7.134 4.578 -1.956 1.00999.00 ATOM 180 N SER 22 8.334 4.206 -2.286 1.00999.00 ATOM 181 CA SER 22 8.816 2.859 -1.999 1.00999.00 ATOM 182 CB SER 22 10.138 2.596 -2.721 1.00999.00 ATOM 183 OG SER 22 11.168 3.432 -2.221 1.00999.00 ATOM 184 O SER 22 8.838 1.484 -0.028 1.00999.00 ATOM 185 C SER 22 8.999 2.607 -0.505 1.00999.00 ATOM 186 N GLN 23 9.417 3.751 0.171 1.00999.00 ATOM 187 CA GLN 23 9.601 3.744 1.618 1.00999.00 ATOM 188 CB GLN 23 10.116 5.102 2.099 1.00999.00 ATOM 189 CG GLN 23 11.548 5.403 1.687 1.00999.00 ATOM 190 CD GLN 23 11.986 6.799 2.082 1.00999.00 ATOM 191 OE1 GLN 23 11.157 7.658 2.386 1.00999.00 ATOM 192 NE2 GLN 23 13.293 7.031 2.080 1.00999.00 ATOM 193 O GLN 23 8.271 2.624 3.274 1.00999.00 ATOM 194 C GLN 23 8.295 3.406 2.326 1.00999.00 ATOM 195 N ALA 24 7.210 4.000 1.852 1.00999.00 ATOM 196 CA ALA 24 5.898 3.753 2.425 1.00999.00 ATOM 197 CB ALA 24 4.966 4.931 2.123 1.00999.00 ATOM 198 O ALA 24 4.706 1.702 2.652 1.00999.00 ATOM 199 C ALA 24 5.291 2.479 1.876 1.00999.00 ATOM 200 N LYS 25 5.400 2.213 0.542 1.00999.00 ATOM 201 CA LYS 25 4.731 1.044 -0.005 1.00999.00 ATOM 202 CB LYS 25 4.814 1.147 -1.529 1.00999.00 ATOM 203 CG LYS 25 3.944 2.242 -2.126 1.00999.00 ATOM 204 CD LYS 25 4.090 2.301 -3.637 1.00999.00 ATOM 205 CE LYS 25 3.232 3.404 -4.232 1.00999.00 ATOM 206 NZ LYS 25 3.397 3.502 -5.709 1.00999.00 ATOM 207 O LYS 25 4.715 -1.163 0.945 1.00999.00 ATOM 208 C LYS 25 5.392 -0.224 0.496 1.00999.00 ATOM 209 N ALA 26 6.695 -0.338 0.473 1.00999.00 ATOM 210 CA ALA 26 7.335 -1.535 0.972 1.00999.00 ATOM 211 CB ALA 26 8.832 -1.439 0.711 1.00999.00 ATOM 212 O ALA 26 6.855 -2.872 2.900 1.00999.00 ATOM 213 C ALA 26 7.065 -1.744 2.458 1.00999.00 ATOM 214 N ARG 27 7.085 -0.654 3.211 1.00999.00 ATOM 215 CA ARG 27 6.826 -0.728 4.649 1.00999.00 ATOM 216 CB ARG 27 6.991 0.650 5.293 1.00999.00 ATOM 217 CG ARG 27 6.766 0.662 6.796 1.00999.00 ATOM 218 CD ARG 27 6.823 2.076 7.352 1.00999.00 ATOM 219 NE ARG 27 5.736 2.909 6.842 1.00999.00 ATOM 220 CZ ARG 27 5.717 4.236 6.910 1.00999.00 ATOM 221 NH1 ARG 27 4.687 4.910 6.421 1.00999.00 ATOM 222 NH2 ARG 27 6.733 4.886 7.465 1.00999.00 ATOM 223 O ARG 27 5.265 -2.190 5.738 1.00999.00 ATOM 224 C ARG 27 5.433 -1.287 4.923 1.00999.00 ATOM 225 N ILE 28 4.437 -0.763 4.214 1.00999.00 ATOM 226 CA ILE 28 3.073 -1.257 4.336 1.00999.00 ATOM 227 CB ILE 28 2.088 -0.402 3.517 1.00999.00 ATOM 228 CG1 ILE 28 1.965 0.997 4.124 1.00999.00 ATOM 229 CG2 ILE 28 0.737 -1.097 3.416 1.00999.00 ATOM 230 CD1 ILE 28 1.245 1.986 3.234 1.00999.00 ATOM 231 O ILE 28 2.075 -3.431 4.375 1.00999.00 ATOM 232 C ILE 28 2.944 -2.706 3.893 1.00999.00 ATOM 233 N GLU 29 3.778 -3.108 2.937 1.00999.00 ATOM 234 CA GLU 29 3.750 -4.473 2.436 1.00999.00 ATOM 235 CB GLU 29 4.893 -4.783 1.548 1.00999.00 ATOM 236 CG GLU 29 4.937 -6.238 1.157 1.00999.00 ATOM 237 CD GLU 29 5.988 -6.524 0.117 1.00999.00 ATOM 238 OE1 GLU 29 7.111 -5.978 0.225 1.00999.00 ATOM 239 OE2 GLU 29 5.686 -7.308 -0.805 1.00999.00 ATOM 240 O GLU 29 3.031 -6.134 3.947 1.00999.00 ATOM 241 C GLU 29 3.958 -5.414 3.609 1.00999.00 ATOM 242 N GLN 30 4.980 -4.840 4.357 1.00999.00 ATOM 243 CA GLN 30 5.412 -5.602 5.520 1.00999.00 ATOM 244 CB GLN 30 6.815 -5.171 5.952 1.00999.00 ATOM 245 CG GLN 30 7.900 -5.473 4.931 1.00999.00 ATOM 246 CD GLN 30 8.036 -6.956 4.649 1.00999.00 ATOM 247 OE1 GLN 30 8.109 -7.769 5.571 1.00999.00 ATOM 248 NE2 GLN 30 8.074 -7.312 3.371 1.00999.00 ATOM 249 O GLN 30 4.243 -6.353 7.473 1.00999.00 ATOM 250 C GLN 30 4.430 -5.436 6.675 1.00999.00 ATOM 251 N LEU 31 3.784 -4.276 6.752 1.00999.00 ATOM 252 CA LEU 31 2.874 -3.991 7.852 1.00999.00 ATOM 253 CB LEU 31 2.507 -2.506 7.873 1.00999.00 ATOM 254 CG LEU 31 3.628 -1.534 8.246 1.00999.00 ATOM 255 CD1 LEU 31 3.181 -0.095 8.048 1.00999.00 ATOM 256 CD2 LEU 31 4.075 -1.757 9.683 1.00999.00 ATOM 257 O LEU 31 1.175 -5.446 8.719 1.00999.00 ATOM 258 C LEU 31 1.612 -4.839 7.740 1.00999.00 ATOM 259 N ALA 32 1.011 -4.867 6.552 1.00999.00 ATOM 260 CA ALA 32 -0.182 -5.654 6.330 1.00999.00 ATOM 261 CB ALA 32 -0.663 -5.528 4.934 1.00999.00 ATOM 262 O ALA 32 -0.764 -7.755 7.338 1.00999.00 ATOM 263 C ALA 32 0.058 -7.125 6.672 1.00999.00 ATOM 264 N ARG 33 1.183 -7.667 6.215 1.00999.00 ATOM 265 CA ARG 33 1.514 -9.062 6.485 1.00999.00 ATOM 266 CB ARG 33 2.819 -9.456 5.830 1.00999.00 ATOM 267 CG ARG 33 2.739 -9.476 4.320 1.00999.00 ATOM 268 CD ARG 33 3.711 -10.498 3.770 1.00999.00 ATOM 269 NE ARG 33 4.006 -10.264 2.362 1.00999.00 ATOM 270 CZ ARG 33 4.984 -9.471 1.931 1.00999.00 ATOM 271 NH1 ARG 33 5.760 -8.836 2.803 1.00999.00 ATOM 272 NH2 ARG 33 5.189 -9.310 0.627 1.00999.00 ATOM 273 O ARG 33 1.040 -10.312 8.468 1.00999.00 ATOM 274 C ARG 33 1.585 -9.324 7.978 1.00999.00 ATOM 275 N GLN 34 2.197 -8.383 8.646 1.00999.00 ATOM 276 CA GLN 34 2.284 -8.476 10.091 1.00999.00 ATOM 277 CB GLN 34 3.142 -7.340 10.651 1.00999.00 ATOM 278 CG GLN 34 3.377 -7.420 12.149 1.00999.00 ATOM 279 CD GLN 34 4.188 -8.637 12.547 1.00999.00 ATOM 280 OE1 GLN 34 5.282 -8.862 12.030 1.00999.00 ATOM 281 NE2 GLN 34 3.653 -9.428 13.471 1.00999.00 ATOM 282 O GLN 34 0.594 -9.266 11.599 1.00999.00 ATOM 283 C GLN 34 0.893 -8.464 10.715 1.00999.00 ATOM 284 N ALA 35 0.042 -7.551 10.252 1.00999.00 ATOM 285 CA ALA 35 -1.321 -7.448 10.776 1.00999.00 ATOM 286 CB ALA 35 -1.947 -6.070 10.409 1.00999.00 ATOM 287 O ALA 35 -3.397 -8.671 10.717 1.00999.00 ATOM 288 C ALA 35 -2.254 -8.553 10.276 1.00999.00 ATOM 289 N GLU 36 -1.793 -9.404 9.270 1.00999.00 ATOM 290 CA GLU 36 -2.606 -10.461 8.688 1.00999.00 ATOM 291 CB GLU 36 -3.328 -11.245 9.785 1.00999.00 ATOM 292 CG GLU 36 -2.398 -11.926 10.777 1.00999.00 ATOM 293 CD GLU 36 -1.578 -13.032 10.140 1.00999.00 ATOM 294 OE1 GLU 36 -1.932 -13.468 9.025 1.00999.00 ATOM 295 OE2 GLU 36 -0.582 -13.463 10.758 1.00999.00 ATOM 296 O GLU 36 -4.732 -10.450 7.596 1.00999.00 ATOM 297 C GLU 36 -3.614 -9.940 7.687 1.00999.00 ATOM 298 N GLN 37 -3.223 -8.922 6.928 1.00999.00 ATOM 299 CA GLN 37 -4.109 -8.341 5.927 1.00999.00 ATOM 300 CB GLN 37 -4.367 -6.880 6.363 1.00999.00 ATOM 301 CG GLN 37 -5.297 -6.125 5.435 1.00999.00 ATOM 302 CD GLN 37 -6.692 -6.699 5.409 1.00999.00 ATOM 303 OE1 GLN 37 -7.251 -6.944 6.477 1.00999.00 ATOM 304 NE2 GLN 37 -7.234 -6.895 4.210 1.00999.00 ATOM 305 O GLN 37 -2.485 -7.901 4.214 1.00999.00 ATOM 306 C GLN 37 -3.518 -8.491 4.526 1.00999.00 ATOM 307 N ASP 38 -4.147 -9.347 3.610 1.00999.00 ATOM 308 CA ASP 38 -3.700 -9.551 2.230 1.00999.00 ATOM 309 CB ASP 38 -4.386 -10.779 1.626 1.00999.00 ATOM 310 CG ASP 38 -3.904 -12.077 2.243 1.00999.00 ATOM 311 OD1 ASP 38 -2.855 -12.060 2.920 1.00999.00 ATOM 312 OD2 ASP 38 -4.577 -13.111 2.049 1.00999.00 ATOM 313 O ASP 38 -3.272 -8.174 0.304 1.00999.00 ATOM 314 C ASP 38 -3.942 -8.341 1.327 1.00999.00 ATOM 315 N ILE 39 -4.893 -7.497 1.705 1.00999.00 ATOM 316 CA ILE 39 -5.278 -6.368 0.870 1.00999.00 ATOM 317 CB ILE 39 -6.779 -6.425 0.484 1.00999.00 ATOM 318 CG1 ILE 39 -7.025 -7.598 -0.482 1.00999.00 ATOM 319 CG2 ILE 39 -7.185 -5.104 -0.196 1.00999.00 ATOM 320 CD1 ILE 39 -8.511 -7.936 -0.702 1.00999.00 ATOM 321 O ILE 39 -5.488 -4.861 2.723 1.00999.00 ATOM 322 C ILE 39 -4.986 -5.075 1.619 1.00999.00 ATOM 323 N VAL 40 -4.171 -4.213 1.020 1.00999.00 ATOM 324 CA VAL 40 -3.824 -2.942 1.644 1.00999.00 ATOM 325 CB VAL 40 -2.388 -2.482 1.233 1.00999.00 ATOM 326 CG1 VAL 40 -2.040 -1.160 1.882 1.00999.00 ATOM 327 CG2 VAL 40 -1.350 -3.554 1.586 1.00999.00 ATOM 328 O VAL 40 -4.940 -1.549 0.028 1.00999.00 ATOM 329 C VAL 40 -4.882 -1.940 1.199 1.00999.00 ATOM 330 N THR 41 -5.755 -1.579 2.123 1.00999.00 ATOM 331 CA THR 41 -6.812 -0.628 1.851 1.00999.00 ATOM 332 CB THR 41 -8.144 -1.068 2.486 1.00999.00 ATOM 333 CG2 THR 41 -8.505 -2.478 2.042 1.00999.00 ATOM 334 OG1 THR 41 -8.024 -1.055 3.914 1.00999.00 ATOM 335 O THR 41 -5.446 0.881 3.116 1.00999.00 ATOM 336 C THR 41 -6.457 0.739 2.423 1.00999.00 ATOM 337 N PRO 42 -7.305 1.731 2.174 1.00999.00 ATOM 338 CA PRO 42 -7.119 3.052 2.752 1.00999.00 ATOM 339 CB PRO 42 -8.312 3.857 2.232 1.00999.00 ATOM 340 CG PRO 42 -9.354 2.830 1.933 1.00999.00 ATOM 341 CD PRO 42 -8.613 1.603 1.484 1.00999.00 ATOM 342 O PRO 42 -6.219 3.611 4.891 1.00999.00 ATOM 343 C PRO 42 -7.086 3.001 4.271 1.00999.00 ATOM 344 N GLU 43 -7.729 2.086 4.968 1.00999.00 ATOM 345 CA GLU 43 -7.676 1.907 6.413 1.00999.00 ATOM 346 CB GLU 43 -8.792 0.968 6.864 1.00999.00 ATOM 347 CG GLU 43 -8.835 0.727 8.354 1.00999.00 ATOM 348 CD GLU 43 -9.453 1.803 9.210 1.00999.00 ATOM 349 OE1 GLU 43 -9.547 1.604 10.452 1.00999.00 ATOM 350 OE2 GLU 43 -9.841 2.842 8.638 1.00999.00 ATOM 351 O GLU 43 -5.717 1.805 7.802 1.00999.00 ATOM 352 C GLU 43 -6.324 1.336 6.835 1.00999.00 ATOM 353 N LEU 44 -5.852 0.337 6.098 1.00999.00 ATOM 354 CA LEU 44 -4.554 -0.272 6.373 1.00999.00 ATOM 355 CB LEU 44 -4.299 -1.463 5.470 1.00999.00 ATOM 356 CG LEU 44 -2.976 -2.227 5.629 1.00999.00 ATOM 357 CD1 LEU 44 -2.819 -2.720 7.046 1.00999.00 ATOM 358 CD2 LEU 44 -2.930 -3.395 4.640 1.00999.00 ATOM 359 O LEU 44 -2.578 0.901 7.059 1.00999.00 ATOM 360 C LEU 44 -3.431 0.744 6.187 1.00999.00 ATOM 361 N VAL 45 -3.516 1.502 5.090 1.00999.00 ATOM 362 CA VAL 45 -2.533 2.556 4.838 1.00999.00 ATOM 363 CB VAL 45 -2.677 3.134 3.419 1.00999.00 ATOM 364 CG1 VAL 45 -1.768 4.342 3.242 1.00999.00 ATOM 365 CG2 VAL 45 -2.364 2.072 2.376 1.00999.00 ATOM 366 O VAL 45 -1.638 4.180 6.362 1.00999.00 ATOM 367 C VAL 45 -2.648 3.673 5.870 1.00999.00 ATOM 368 N GLU 46 -3.878 4.055 6.197 1.00999.00 ATOM 369 CA GLU 46 -4.115 5.127 7.188 1.00999.00 ATOM 370 CB GLU 46 -5.595 5.512 7.233 1.00999.00 ATOM 371 CG GLU 46 -5.906 6.671 8.166 1.00999.00 ATOM 372 CD GLU 46 -7.367 7.074 8.128 1.00999.00 ATOM 373 OE1 GLU 46 -8.140 6.435 7.383 1.00999.00 ATOM 374 OE2 GLU 46 -7.738 8.031 8.839 1.00999.00 ATOM 375 O GLU 46 -2.955 5.505 9.264 1.00999.00 ATOM 376 C GLU 46 -3.613 4.717 8.581 1.00999.00 ATOM 377 N GLN 47 -3.898 3.463 8.997 1.00999.00 ATOM 378 CA GLN 47 -3.401 2.943 10.269 1.00999.00 ATOM 379 CB GLN 47 -3.900 1.517 10.491 1.00999.00 ATOM 380 CG GLN 47 -3.540 0.955 11.854 1.00999.00 ATOM 381 CD GLN 47 -4.110 1.783 12.991 1.00999.00 ATOM 382 OE1 GLN 47 -5.320 2.000 13.071 1.00999.00 ATOM 383 NE2 GLN 47 -3.238 2.248 13.880 1.00999.00 ATOM 384 O GLN 47 -1.272 3.314 11.303 1.00999.00 ATOM 385 C GLN 47 -1.882 2.946 10.300 1.00999.00 ATOM 386 N ALA 48 -1.259 2.538 9.178 1.00999.00 ATOM 387 CA ALA 48 0.192 2.501 9.096 1.00999.00 ATOM 388 CB ALA 48 0.635 1.828 7.806 1.00999.00 ATOM 389 O ALA 48 1.627 4.186 10.013 1.00999.00 ATOM 390 C ALA 48 0.753 3.911 9.191 1.00999.00 ATOM 391 N ARG 49 0.221 4.778 8.338 1.00999.00 ATOM 392 CA ARG 49 0.661 6.166 8.360 1.00999.00 ATOM 393 CB ARG 49 -0.096 6.986 7.314 1.00999.00 ATOM 394 CG ARG 49 0.271 6.649 5.878 1.00999.00 ATOM 395 CD ARG 49 -0.547 7.467 4.893 1.00999.00 ATOM 396 NE ARG 49 -0.222 8.890 4.959 1.00999.00 ATOM 397 CZ ARG 49 -0.957 9.851 4.409 1.00999.00 ATOM 398 NH1 ARG 49 -0.584 11.118 4.522 1.00999.00 ATOM 399 NH2 ARG 49 -2.065 9.543 3.749 1.00999.00 ATOM 400 O ARG 49 1.336 7.507 10.232 1.00999.00 ATOM 401 C ARG 49 0.472 6.778 9.745 1.00999.00 ATOM 402 N LEU 50 -0.660 6.480 10.376 1.00999.00 ATOM 403 CA LEU 50 -0.921 6.994 11.656 1.00999.00 ATOM 404 CB LEU 50 -2.301 6.566 12.162 1.00999.00 ATOM 405 CG LEU 50 -2.676 7.020 13.574 1.00999.00 ATOM 406 CD1 LEU 50 -2.705 8.539 13.659 1.00999.00 ATOM 407 CD2 LEU 50 -4.021 6.441 13.985 1.00999.00 ATOM 408 O LEU 50 0.668 7.377 13.407 1.00999.00 ATOM 409 C LEU 50 0.148 6.562 12.646 1.00999.00 ATOM 410 N GLU 51 0.476 5.273 12.635 1.00999.00 ATOM 411 CA GLU 51 1.491 4.746 13.539 1.00999.00 ATOM 412 CB GLU 51 1.518 3.193 13.411 1.00999.00 ATOM 413 CG GLU 51 2.428 2.500 14.411 1.00999.00 ATOM 414 CD GLU 51 2.036 2.791 15.844 1.00999.00 ATOM 415 OE1 GLU 51 0.851 2.599 16.181 1.00999.00 ATOM 416 OE2 GLU 51 2.912 3.205 16.632 1.00999.00 ATOM 417 O GLU 51 3.622 5.644 14.177 1.00999.00 ATOM 418 C GLU 51 2.854 5.369 13.255 1.00999.00 ATOM 419 N PHE 52 3.155 5.567 11.964 1.00999.00 ATOM 420 CA PHE 52 4.416 6.194 11.579 1.00999.00 ATOM 421 CB PHE 52 4.828 5.721 10.190 1.00999.00 ATOM 422 CG PHE 52 5.200 4.276 10.195 1.00999.00 ATOM 423 CD1 PHE 52 4.234 3.307 9.994 1.00999.00 ATOM 424 CD2 PHE 52 6.490 3.879 10.512 1.00999.00 ATOM 425 CE1 PHE 52 4.550 1.974 10.055 1.00999.00 ATOM 426 CE2 PHE 52 6.813 2.529 10.564 1.00999.00 ATOM 427 CZ PHE 52 5.832 1.586 10.355 1.00999.00 ATOM 428 O PHE 52 5.418 8.369 11.491 1.00999.00 ATOM 429 C PHE 52 4.398 7.710 11.700 1.00999.00 ATOM 430 N GLY 53 3.268 8.268 12.091 1.00999.00 ATOM 431 CA GLY 53 3.157 9.714 12.243 1.00999.00 ATOM 432 O GLY 53 3.879 11.554 10.891 1.00999.00 ATOM 433 C GLY 53 3.300 10.468 10.932 1.00999.00 ATOM 434 N GLN 54 2.770 9.894 9.857 1.00999.00 ATOM 435 CA GLN 54 2.843 10.528 8.547 1.00999.00 ATOM 436 CB GLN 54 3.879 9.837 7.657 1.00999.00 ATOM 437 CG GLN 54 5.301 9.907 8.190 1.00999.00 ATOM 438 CD GLN 54 5.866 11.313 8.159 1.00999.00 ATOM 439 OE1 GLN 54 5.370 12.177 7.435 1.00999.00 ATOM 440 NE2 GLN 54 6.909 11.547 8.946 1.00999.00 ATOM 441 O GLN 54 1.372 10.147 6.676 1.00999.00 ATOM 442 C GLN 54 1.482 10.505 7.854 1.00999.00 TER END