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 4 Thu May 13 21:09:28 2010 MODEL 4 PARENT N/A ATOM 2 N ARG 4 4.509 32.305 -8.652 1.00 0.00 ATOM 3 CA ARG 4 5.252 31.650 -9.718 1.00 0.00 ATOM 4 CB ARG 4 6.198 32.641 -10.400 1.00 0.00 ATOM 5 CG ARG 4 5.535 33.941 -10.823 1.00 0.00 ATOM 6 CD ARG 4 6.477 34.796 -11.655 1.00 0.00 ATOM 7 NE ARG 4 7.025 35.912 -10.888 1.00 0.00 ATOM 8 CZ ARG 4 6.324 36.975 -10.511 1.00 0.00 ATOM 9 NH1 ARG 4 6.905 37.942 -9.815 1.00 0.00 ATOM 10 NH2 ARG 4 5.040 37.070 -10.831 1.00 0.00 ATOM 11 O ARG 4 6.447 30.545 -7.916 1.00 0.00 ATOM 12 C ARG 4 6.027 30.437 -9.078 1.00 0.00 ATOM 13 N TRP 5 6.140 29.396 -9.858 1.00 0.00 ATOM 14 CA TRP 5 6.763 28.164 -9.332 1.00 0.00 ATOM 15 CB TRP 5 5.708 27.073 -9.132 1.00 0.00 ATOM 16 CG TRP 5 4.695 27.405 -8.080 1.00 0.00 ATOM 17 CD1 TRP 5 3.515 28.068 -8.259 1.00 0.00 ATOM 18 CD2 TRP 5 4.771 27.090 -6.685 1.00 0.00 ATOM 19 CE2 TRP 5 3.604 27.592 -6.080 1.00 0.00 ATOM 20 CE3 TRP 5 5.713 26.433 -5.887 1.00 0.00 ATOM 21 NE1 TRP 5 2.851 28.186 -7.062 1.00 0.00 ATOM 22 CZ2 TRP 5 3.353 27.458 -4.715 1.00 0.00 ATOM 23 CZ3 TRP 5 5.459 26.301 -4.535 1.00 0.00 ATOM 24 CH2 TRP 5 4.289 26.811 -3.960 1.00 0.00 ATOM 25 O TRP 5 7.441 27.531 -11.468 1.00 0.00 ATOM 26 C TRP 5 7.839 27.738 -10.311 1.00 0.00 ATOM 27 N THR 6 9.073 27.510 -9.920 1.00 0.00 ATOM 28 CA THR 6 10.079 27.034 -10.855 1.00 0.00 ATOM 29 CB THR 6 11.499 27.186 -10.280 1.00 0.00 ATOM 30 CG2 THR 6 11.785 28.641 -9.941 1.00 0.00 ATOM 31 OG1 THR 6 11.621 26.405 -9.084 1.00 0.00 ATOM 32 O THR 6 9.171 24.858 -10.370 1.00 0.00 ATOM 33 C THR 6 9.774 25.592 -11.171 1.00 0.00 ATOM 34 N SER 7 10.288 25.201 -12.360 1.00 0.00 ATOM 35 CA SER 7 10.077 23.783 -12.749 1.00 0.00 ATOM 36 CB SER 7 10.575 23.538 -14.175 1.00 0.00 ATOM 37 OG SER 7 9.797 24.253 -15.117 1.00 0.00 ATOM 38 O SER 7 10.220 21.849 -11.363 1.00 0.00 ATOM 39 C SER 7 10.803 22.888 -11.738 1.00 0.00 ATOM 40 N GLU 8 11.964 23.286 -11.264 1.00 0.00 ATOM 41 CA GLU 8 12.680 22.498 -10.270 1.00 0.00 ATOM 42 CB GLU 8 14.055 23.108 -9.991 1.00 0.00 ATOM 43 CG GLU 8 15.035 22.983 -11.146 1.00 0.00 ATOM 44 CD GLU 8 16.371 23.639 -10.850 1.00 0.00 ATOM 45 OE1 GLU 8 16.421 24.501 -9.947 1.00 0.00 ATOM 46 OE2 GLU 8 17.365 23.290 -11.522 1.00 0.00 ATOM 47 O GLU 8 12.030 21.275 -8.356 1.00 0.00 ATOM 48 C GLU 8 11.905 22.366 -8.947 1.00 0.00 ATOM 49 N ALA 9 11.097 23.364 -8.563 1.00 0.00 ATOM 50 CA ALA 9 10.293 23.209 -7.341 1.00 0.00 ATOM 51 CB ALA 9 9.628 24.527 -6.975 1.00 0.00 ATOM 52 O ALA 9 8.996 21.365 -6.598 1.00 0.00 ATOM 53 C ALA 9 9.259 22.103 -7.575 1.00 0.00 ATOM 54 N LYS 10 8.535 22.084 -8.683 1.00 0.00 ATOM 55 CA LYS 10 7.522 21.089 -8.963 1.00 0.00 ATOM 56 CB LYS 10 6.853 21.371 -10.310 1.00 0.00 ATOM 57 CG LYS 10 5.759 20.381 -10.679 1.00 0.00 ATOM 58 CD LYS 10 5.106 20.749 -12.002 1.00 0.00 ATOM 59 CE LYS 10 4.036 19.740 -12.388 1.00 0.00 ATOM 60 NZ LYS 10 3.387 20.087 -13.682 1.00 0.00 ATOM 61 O LYS 10 7.534 18.684 -8.424 1.00 0.00 ATOM 62 C LYS 10 8.117 19.672 -8.959 1.00 0.00 ATOM 63 N THR 11 9.258 19.509 -9.607 1.00 0.00 ATOM 64 CA THR 11 9.883 18.170 -9.629 1.00 0.00 ATOM 65 CB THR 11 11.080 18.122 -10.596 1.00 0.00 ATOM 66 CG2 THR 11 11.718 16.741 -10.586 1.00 0.00 ATOM 67 OG1 THR 11 10.635 18.411 -11.927 1.00 0.00 ATOM 68 O THR 11 10.143 16.560 -7.881 1.00 0.00 ATOM 69 C THR 11 10.348 17.737 -8.240 1.00 0.00 ATOM 70 N LYS 12 10.886 18.646 -7.431 1.00 0.00 ATOM 71 CA LYS 12 11.380 18.274 -6.092 1.00 0.00 ATOM 72 CB LYS 12 12.104 19.455 -5.442 1.00 0.00 ATOM 73 CG LYS 12 12.663 19.155 -4.061 1.00 0.00 ATOM 74 CD LYS 12 13.408 20.352 -3.495 1.00 0.00 ATOM 75 CE LYS 12 13.938 20.065 -2.101 1.00 0.00 ATOM 76 NZ LYS 12 14.673 21.230 -1.533 1.00 0.00 ATOM 77 O LYS 12 10.323 16.837 -4.535 1.00 0.00 ATOM 78 C LYS 12 10.181 17.815 -5.264 1.00 0.00 ATOM 79 N LEU 13 9.079 18.608 -5.296 1.00 0.00 ATOM 80 CA LEU 13 7.962 18.133 -4.416 1.00 0.00 ATOM 81 CB LEU 13 6.873 19.201 -4.309 1.00 0.00 ATOM 82 CG LEU 13 5.635 18.826 -3.494 1.00 0.00 ATOM 83 CD1 LEU 13 6.004 18.572 -2.039 1.00 0.00 ATOM 84 CD2 LEU 13 4.577 19.917 -3.589 1.00 0.00 ATOM 85 O LEU 13 6.961 15.982 -4.142 1.00 0.00 ATOM 86 C LEU 13 7.382 16.859 -4.924 1.00 0.00 ATOM 87 N LYS 14 7.274 16.633 -6.217 1.00 0.00 ATOM 88 CA LYS 14 6.760 15.325 -6.711 1.00 0.00 ATOM 89 CB LYS 14 6.667 15.328 -8.238 1.00 0.00 ATOM 90 CG LYS 14 6.102 14.046 -8.828 1.00 0.00 ATOM 91 CD LYS 14 5.964 14.147 -10.338 1.00 0.00 ATOM 92 CE LYS 14 5.421 12.858 -10.931 1.00 0.00 ATOM 93 NZ LYS 14 5.283 12.941 -12.411 1.00 0.00 ATOM 94 O LYS 14 7.094 13.100 -5.809 1.00 0.00 ATOM 95 C LYS 14 7.629 14.159 -6.256 1.00 0.00 ATOM 96 N ASN 15 8.954 14.352 -6.283 1.00 0.00 ATOM 97 CA ASN 15 9.810 13.229 -5.803 1.00 0.00 ATOM 98 CB ASN 15 11.270 13.461 -6.198 1.00 0.00 ATOM 99 CG ASN 15 11.515 13.245 -7.678 1.00 0.00 ATOM 100 ND2 ASN 15 12.587 13.837 -8.192 1.00 0.00 ATOM 101 OD1 ASN 15 10.748 12.555 -8.350 1.00 0.00 ATOM 102 O ASN 15 9.758 11.834 -3.807 1.00 0.00 ATOM 103 C ASN 15 9.726 13.002 -4.303 1.00 0.00 ATOM 104 N ILE 16 9.541 14.086 -3.527 1.00 0.00 ATOM 105 CA ILE 16 9.388 13.877 -2.061 1.00 0.00 ATOM 106 CB ILE 16 9.460 15.208 -1.290 1.00 0.00 ATOM 107 CG1 ILE 16 10.914 15.665 -1.150 1.00 0.00 ATOM 108 CG2 ILE 16 8.775 15.079 0.062 1.00 0.00 ATOM 109 CD1 ILE 16 11.064 17.071 -0.612 1.00 0.00 ATOM 110 O ILE 16 8.067 12.215 -0.873 1.00 0.00 ATOM 111 C ILE 16 8.071 13.161 -1.739 1.00 0.00 ATOM 112 N PRO 17 7.001 13.539 -2.449 1.00 0.00 ATOM 113 CA PRO 17 5.713 12.869 -2.133 1.00 0.00 ATOM 114 CB PRO 17 4.666 13.717 -2.855 1.00 0.00 ATOM 115 CG PRO 17 5.303 15.060 -2.993 1.00 0.00 ATOM 116 CD PRO 17 6.767 14.805 -3.215 1.00 0.00 ATOM 117 O PRO 17 5.155 10.601 -1.989 1.00 0.00 ATOM 118 C PRO 17 5.728 11.434 -2.640 1.00 0.00 ATOM 119 N PHE 18 6.458 11.171 -3.734 1.00 0.00 ATOM 120 CA PHE 18 6.501 9.798 -4.228 1.00 0.00 ATOM 121 CB PHE 18 7.198 9.738 -5.588 1.00 0.00 ATOM 122 CG PHE 18 7.236 8.364 -6.192 1.00 0.00 ATOM 123 CD1 PHE 18 6.095 7.802 -6.739 1.00 0.00 ATOM 124 CD2 PHE 18 8.410 7.635 -6.213 1.00 0.00 ATOM 125 CE1 PHE 18 6.130 6.535 -7.295 1.00 0.00 ATOM 126 CE2 PHE 18 8.445 6.368 -6.769 1.00 0.00 ATOM 127 CZ PHE 18 7.311 5.820 -7.307 1.00 0.00 ATOM 128 O PHE 18 6.851 7.692 -2.984 1.00 0.00 ATOM 129 C PHE 18 7.233 8.878 -3.193 1.00 0.00 ATOM 130 N PHE 19 8.311 9.360 -2.640 1.00 0.00 ATOM 131 CA PHE 19 9.143 8.632 -1.688 1.00 0.00 ATOM 132 CB PHE 19 10.449 9.388 -1.432 1.00 0.00 ATOM 133 CG PHE 19 11.389 8.675 -0.502 1.00 0.00 ATOM 134 CD1 PHE 19 12.099 7.566 -0.928 1.00 0.00 ATOM 135 CD2 PHE 19 11.561 9.113 0.799 1.00 0.00 ATOM 136 CE1 PHE 19 12.963 6.911 -0.072 1.00 0.00 ATOM 137 CE2 PHE 19 12.426 8.457 1.655 1.00 0.00 ATOM 138 CZ PHE 19 13.126 7.361 1.225 1.00 0.00 ATOM 139 O PHE 19 8.325 7.358 0.204 1.00 0.00 ATOM 140 C PHE 19 8.333 8.445 -0.404 1.00 0.00 ATOM 141 N ALA 20 7.571 9.500 -0.033 1.00 0.00 ATOM 142 CA ALA 20 6.683 9.281 1.132 1.00 0.00 ATOM 143 CB ALA 20 5.990 10.578 1.522 1.00 0.00 ATOM 144 O ALA 20 5.360 7.436 1.743 1.00 0.00 ATOM 145 C ALA 20 5.678 8.222 0.825 1.00 0.00 ATOM 146 N ARG 21 5.057 8.206 -0.368 1.00 0.00 ATOM 147 CA ARG 21 4.018 7.261 -0.714 1.00 0.00 ATOM 148 CB ARG 21 3.464 7.564 -2.109 1.00 0.00 ATOM 149 CG ARG 21 2.620 8.826 -2.180 1.00 0.00 ATOM 150 CD ARG 21 1.859 8.908 -3.492 1.00 0.00 ATOM 151 NE ARG 21 2.757 8.994 -4.642 1.00 0.00 ATOM 152 CZ ARG 21 3.238 10.133 -5.130 1.00 0.00 ATOM 153 NH1 ARG 21 4.049 10.116 -6.179 1.00 0.00 ATOM 154 NH2 ARG 21 2.905 11.288 -4.570 1.00 0.00 ATOM 155 O ARG 21 3.937 4.916 -0.140 1.00 0.00 ATOM 156 C ARG 21 4.613 5.832 -0.636 1.00 0.00 ATOM 157 N SER 22 5.818 5.701 -1.168 1.00 0.00 ATOM 158 CA SER 22 6.418 4.374 -1.095 1.00 0.00 ATOM 159 CB SER 22 7.702 4.319 -1.927 1.00 0.00 ATOM 160 OG SER 22 8.694 5.176 -1.388 1.00 0.00 ATOM 161 O SER 22 6.510 2.672 0.543 1.00 0.00 ATOM 162 C SER 22 6.754 3.883 0.331 1.00 0.00 ATOM 163 N GLN 23 7.243 4.714 1.197 1.00 0.00 ATOM 164 CA GLN 23 7.552 4.286 2.551 1.00 0.00 ATOM 165 CB GLN 23 8.362 5.358 3.281 1.00 0.00 ATOM 166 CG GLN 23 9.755 5.579 2.714 1.00 0.00 ATOM 167 CD GLN 23 10.628 4.344 2.818 1.00 0.00 ATOM 168 OE1 GLN 23 10.769 3.761 3.893 1.00 0.00 ATOM 169 NE2 GLN 23 11.218 3.941 1.699 1.00 0.00 ATOM 170 O GLN 23 6.148 3.017 4.078 1.00 0.00 ATOM 171 C GLN 23 6.225 3.972 3.306 1.00 0.00 ATOM 172 N ALA 24 5.187 4.797 3.119 1.00 0.00 ATOM 173 CA ALA 24 3.889 4.485 3.770 1.00 0.00 ATOM 174 CB ALA 24 2.888 5.601 3.518 1.00 0.00 ATOM 175 O ALA 24 2.814 2.346 4.008 1.00 0.00 ATOM 176 C ALA 24 3.361 3.172 3.264 1.00 0.00 ATOM 177 N LYS 25 3.367 2.978 1.920 1.00 0.00 ATOM 178 CA LYS 25 2.879 1.743 1.333 1.00 0.00 ATOM 179 CB LYS 25 2.946 1.813 -0.194 1.00 0.00 ATOM 180 CG LYS 25 1.934 2.760 -0.817 1.00 0.00 ATOM 181 CD LYS 25 2.069 2.796 -2.331 1.00 0.00 ATOM 182 CE LYS 25 1.067 3.754 -2.952 1.00 0.00 ATOM 183 NZ LYS 25 1.215 3.831 -4.431 1.00 0.00 ATOM 184 O LYS 25 3.011 -0.479 2.149 1.00 0.00 ATOM 185 C LYS 25 3.664 0.538 1.827 1.00 0.00 ATOM 186 N ALA 26 4.981 0.665 1.934 1.00 0.00 ATOM 187 CA ALA 26 5.756 -0.465 2.456 1.00 0.00 ATOM 188 CB ALA 26 7.244 -0.156 2.400 1.00 0.00 ATOM 189 O ALA 26 5.211 -2.061 4.225 1.00 0.00 ATOM 190 C ALA 26 5.365 -0.824 3.883 1.00 0.00 ATOM 191 N ARG 27 5.140 0.129 4.749 1.00 0.00 ATOM 192 CA ARG 27 4.730 -0.140 6.114 1.00 0.00 ATOM 193 CB ARG 27 4.833 1.127 6.964 1.00 0.00 ATOM 194 CG ARG 27 6.253 1.633 7.158 1.00 0.00 ATOM 195 CD ARG 27 7.109 0.607 7.884 1.00 0.00 ATOM 196 NE ARG 27 6.637 0.365 9.244 1.00 0.00 ATOM 197 CZ ARG 27 6.989 -0.683 9.982 1.00 0.00 ATOM 198 NH1 ARG 27 6.510 -0.821 11.210 1.00 0.00 ATOM 199 NH2 ARG 27 7.821 -1.590 9.489 1.00 0.00 ATOM 200 O ARG 27 3.033 -1.574 7.006 1.00 0.00 ATOM 201 C ARG 27 3.284 -0.698 6.159 1.00 0.00 ATOM 202 N ILE 28 2.444 -0.203 5.200 1.00 0.00 ATOM 203 CA ILE 28 1.034 -0.688 5.208 1.00 0.00 ATOM 204 CB ILE 28 0.143 0.152 4.275 1.00 0.00 ATOM 205 CG1 ILE 28 -0.001 1.577 4.814 1.00 0.00 ATOM 206 CG2 ILE 28 -1.208 -0.519 4.082 1.00 0.00 ATOM 207 CD1 ILE 28 -0.634 2.540 3.835 1.00 0.00 ATOM 208 O ILE 28 0.190 -2.986 5.273 1.00 0.00 ATOM 209 C ILE 28 1.038 -2.170 4.802 1.00 0.00 ATOM 210 N GLU 29 1.884 -2.543 3.904 1.00 0.00 ATOM 211 CA GLU 29 1.962 -3.962 3.503 1.00 0.00 ATOM 212 CB GLU 29 2.959 -4.141 2.355 1.00 0.00 ATOM 213 CG GLU 29 2.972 -5.539 1.758 1.00 0.00 ATOM 214 CD GLU 29 3.831 -6.504 2.553 1.00 0.00 ATOM 215 OE1 GLU 29 4.764 -6.039 3.243 1.00 0.00 ATOM 216 OE2 GLU 29 3.573 -7.723 2.484 1.00 0.00 ATOM 217 O GLU 29 1.804 -5.988 4.785 1.00 0.00 ATOM 218 C GLU 29 2.360 -4.844 4.681 1.00 0.00 ATOM 219 N GLN 30 3.354 -4.419 5.444 1.00 0.00 ATOM 220 CA GLN 30 3.700 -5.256 6.631 1.00 0.00 ATOM 221 CB GLN 30 4.951 -4.711 7.325 1.00 0.00 ATOM 222 CG GLN 30 6.234 -4.904 6.531 1.00 0.00 ATOM 223 CD GLN 30 7.430 -4.250 7.194 1.00 0.00 ATOM 224 OE1 GLN 30 7.293 -3.253 7.902 1.00 0.00 ATOM 225 NE2 GLN 30 8.611 -4.813 6.965 1.00 0.00 ATOM 226 O GLN 30 2.350 -6.447 8.132 1.00 0.00 ATOM 227 C GLN 30 2.527 -5.328 7.647 1.00 0.00 ATOM 228 N LEU 31 1.741 -4.268 7.873 1.00 0.00 ATOM 229 CA LEU 31 0.578 -4.307 8.752 1.00 0.00 ATOM 230 CB LEU 31 -0.051 -2.917 8.870 1.00 0.00 ATOM 231 CG LEU 31 0.768 -1.865 9.621 1.00 0.00 ATOM 232 CD1 LEU 31 0.025 -0.539 9.668 1.00 0.00 ATOM 233 CD2 LEU 31 1.091 -2.340 11.030 1.00 0.00 ATOM 234 O LEU 31 -0.981 -6.083 9.127 1.00 0.00 ATOM 235 C LEU 31 -0.466 -5.296 8.274 1.00 0.00 ATOM 236 N ALA 32 -0.777 -5.252 6.966 1.00 0.00 ATOM 237 CA ALA 32 -1.724 -6.212 6.425 1.00 0.00 ATOM 238 CB ALA 32 -1.994 -5.919 4.957 1.00 0.00 ATOM 239 O ALA 32 -2.021 -8.552 7.002 1.00 0.00 ATOM 240 C ALA 32 -1.212 -7.654 6.591 1.00 0.00 ATOM 241 N ARG 33 0.069 -7.913 6.351 1.00 0.00 ATOM 242 CA ARG 33 0.600 -9.258 6.574 1.00 0.00 ATOM 243 CB ARG 33 2.033 -9.361 6.048 1.00 0.00 ATOM 244 CG ARG 33 2.682 -10.716 6.275 1.00 0.00 ATOM 245 CD ARG 33 4.175 -10.667 6.000 1.00 0.00 ATOM 246 NE ARG 33 4.509 -9.697 4.960 1.00 0.00 ATOM 247 CZ ARG 33 5.396 -8.719 5.108 1.00 0.00 ATOM 248 NH1 ARG 33 5.633 -7.883 4.107 1.00 0.00 ATOM 249 NH2 ARG 33 6.042 -8.578 6.258 1.00 0.00 ATOM 250 O ARG 33 0.094 -10.842 8.269 1.00 0.00 ATOM 251 C ARG 33 0.578 -9.670 8.026 1.00 0.00 ATOM 252 N GLN 34 0.790 -8.830 8.993 1.00 0.00 ATOM 253 CA GLN 34 0.658 -9.217 10.397 1.00 0.00 ATOM 254 CB GLN 34 1.341 -8.191 11.303 1.00 0.00 ATOM 255 CG GLN 34 2.853 -8.145 11.157 1.00 0.00 ATOM 256 CD GLN 34 3.493 -7.102 12.053 1.00 0.00 ATOM 257 OE1 GLN 34 2.891 -6.071 12.350 1.00 0.00 ATOM 258 NE2 GLN 34 4.719 -7.370 12.487 1.00 0.00 ATOM 259 O GLN 34 -1.131 -9.944 11.794 1.00 0.00 ATOM 260 C GLN 34 -0.861 -9.358 10.745 1.00 0.00 ATOM 261 N ALA 35 -1.777 -8.872 9.901 1.00 0.00 ATOM 262 CA ALA 35 -3.198 -9.053 10.216 1.00 0.00 ATOM 263 CB ALA 35 -3.990 -7.815 9.823 1.00 0.00 ATOM 264 O ALA 35 -4.987 -10.447 9.459 1.00 0.00 ATOM 265 C ALA 35 -3.745 -10.283 9.510 1.00 0.00 ATOM 266 N GLU 36 -2.921 -10.962 8.758 1.00 0.00 ATOM 267 CA GLU 36 -3.247 -12.187 8.041 1.00 0.00 ATOM 268 CB GLU 36 -4.205 -13.051 8.864 1.00 0.00 ATOM 269 CG GLU 36 -3.695 -13.389 10.256 1.00 0.00 ATOM 270 CD GLU 36 -2.469 -14.280 10.228 1.00 0.00 ATOM 271 OE1 GLU 36 -2.186 -14.867 9.162 1.00 0.00 ATOM 272 OE2 GLU 36 -1.790 -14.390 11.271 1.00 0.00 ATOM 273 O GLU 36 -4.570 -12.763 6.115 1.00 0.00 ATOM 274 C GLU 36 -3.855 -11.930 6.688 1.00 0.00 ATOM 275 N GLN 37 -3.702 -10.712 6.127 1.00 0.00 ATOM 276 CA GLN 37 -4.353 -10.414 4.863 1.00 0.00 ATOM 277 CB GLN 37 -5.237 -9.173 4.995 1.00 0.00 ATOM 278 CG GLN 37 -6.315 -9.289 6.063 1.00 0.00 ATOM 279 CD GLN 37 -7.339 -10.361 5.743 1.00 0.00 ATOM 280 OE1 GLN 37 -7.960 -10.340 4.680 1.00 0.00 ATOM 281 NE2 GLN 37 -7.518 -11.301 6.661 1.00 0.00 ATOM 282 O GLN 37 -2.245 -9.747 3.944 1.00 0.00 ATOM 283 C GLN 37 -3.365 -10.203 3.728 1.00 0.00 ATOM 284 N ASP 38 -3.827 -10.410 2.519 1.00 0.00 ATOM 285 CA ASP 38 -3.145 -10.091 1.293 1.00 0.00 ATOM 286 CB ASP 38 -3.311 -11.222 0.277 1.00 0.00 ATOM 287 CG ASP 38 -2.653 -12.512 0.726 1.00 0.00 ATOM 288 OD1 ASP 38 -1.439 -12.488 1.017 1.00 0.00 ATOM 289 OD2 ASP 38 -3.350 -13.544 0.788 1.00 0.00 ATOM 290 O ASP 38 -2.971 -8.164 -0.086 1.00 0.00 ATOM 291 C ASP 38 -3.684 -8.750 0.717 1.00 0.00 ATOM 292 N ILE 39 -4.883 -8.369 1.016 1.00 0.00 ATOM 293 CA ILE 39 -5.432 -7.123 0.457 1.00 0.00 ATOM 294 CB ILE 39 -6.961 -7.204 0.293 1.00 0.00 ATOM 295 CG1 ILE 39 -7.334 -8.314 -0.692 1.00 0.00 ATOM 296 CG2 ILE 39 -7.524 -5.858 -0.131 1.00 0.00 ATOM 297 CD1 ILE 39 -8.812 -8.635 -0.719 1.00 0.00 ATOM 298 O ILE 39 -5.302 -5.987 2.512 1.00 0.00 ATOM 299 C ILE 39 -5.078 -5.888 1.316 1.00 0.00 ATOM 300 N VAL 40 -4.474 -4.882 0.697 1.00 0.00 ATOM 301 CA VAL 40 -4.158 -3.685 1.520 1.00 0.00 ATOM 302 CB VAL 40 -2.974 -2.894 0.934 1.00 0.00 ATOM 303 CG1 VAL 40 -2.734 -1.623 1.737 1.00 0.00 ATOM 304 CG2 VAL 40 -1.721 -3.755 0.904 1.00 0.00 ATOM 305 O VAL 40 -6.032 -2.560 0.527 1.00 0.00 ATOM 306 C VAL 40 -5.416 -2.853 1.590 1.00 0.00 ATOM 307 N THR 41 -5.840 -2.516 2.812 1.00 0.00 ATOM 308 CA THR 41 -7.032 -1.739 2.997 1.00 0.00 ATOM 309 CB THR 41 -8.029 -2.449 3.930 1.00 0.00 ATOM 310 CG2 THR 41 -8.344 -3.845 3.411 1.00 0.00 ATOM 311 OG1 THR 41 -7.462 -2.564 5.242 1.00 0.00 ATOM 312 O THR 41 -5.658 -0.007 4.002 1.00 0.00 ATOM 313 C THR 41 -6.760 -0.340 3.560 1.00 0.00 ATOM 314 N PRO 42 -7.808 0.512 3.545 1.00 0.00 ATOM 315 CA PRO 42 -7.636 1.906 4.025 1.00 0.00 ATOM 316 CB PRO 42 -9.037 2.511 3.911 1.00 0.00 ATOM 317 CG PRO 42 -9.692 1.734 2.818 1.00 0.00 ATOM 318 CD PRO 42 -9.214 0.317 2.971 1.00 0.00 ATOM 319 O PRO 42 -6.252 2.697 5.802 1.00 0.00 ATOM 320 C PRO 42 -7.133 1.907 5.456 1.00 0.00 ATOM 321 N GLU 43 -7.567 1.015 6.369 1.00 0.00 ATOM 322 CA GLU 43 -7.047 1.030 7.750 1.00 0.00 ATOM 323 CB GLU 43 -7.789 0.008 8.614 1.00 0.00 ATOM 324 CG GLU 43 -7.683 -1.422 8.111 1.00 0.00 ATOM 325 CD GLU 43 -8.752 -2.326 8.694 1.00 0.00 ATOM 326 OE1 GLU 43 -9.875 -2.349 8.149 1.00 0.00 ATOM 327 OE2 GLU 43 -8.465 -3.012 9.699 1.00 0.00 ATOM 328 O GLU 43 -4.882 1.242 8.796 1.00 0.00 ATOM 329 C GLU 43 -5.540 0.750 7.837 1.00 0.00 ATOM 330 N LEU 44 -4.970 -0.059 6.944 1.00 0.00 ATOM 331 CA LEU 44 -3.520 -0.233 6.895 1.00 0.00 ATOM 332 CB LEU 44 -3.145 -1.318 5.884 1.00 0.00 ATOM 333 CG LEU 44 -3.528 -2.754 6.254 1.00 0.00 ATOM 334 CD1 LEU 44 -3.264 -3.697 5.091 1.00 0.00 ATOM 335 CD2 LEU 44 -2.768 -3.210 7.489 1.00 0.00 ATOM 336 O LEU 44 -1.713 1.312 7.165 1.00 0.00 ATOM 337 C LEU 44 -2.750 1.045 6.546 1.00 0.00 ATOM 338 N VAL 45 -3.269 1.811 5.560 1.00 0.00 ATOM 339 CA VAL 45 -2.668 3.086 5.206 1.00 0.00 ATOM 340 CB VAL 45 -3.359 3.717 3.983 1.00 0.00 ATOM 341 CG1 VAL 45 -2.863 5.138 3.763 1.00 0.00 ATOM 342 CG2 VAL 45 -3.124 2.867 2.742 1.00 0.00 ATOM 343 O VAL 45 -1.752 4.746 6.732 1.00 0.00 ATOM 344 C VAL 45 -2.733 4.029 6.411 1.00 0.00 ATOM 345 N GLU 46 -3.927 4.121 7.005 1.00 0.00 ATOM 346 CA GLU 46 -4.103 5.045 8.144 1.00 0.00 ATOM 347 CB GLU 46 -5.567 5.074 8.588 1.00 0.00 ATOM 348 CG GLU 46 -6.471 5.902 7.690 1.00 0.00 ATOM 349 CD GLU 46 -7.853 6.102 8.281 1.00 0.00 ATOM 350 OE1 GLU 46 -7.943 6.561 9.439 1.00 0.00 ATOM 351 OE2 GLU 46 -8.846 5.801 7.585 1.00 0.00 ATOM 352 O GLU 46 -2.640 5.649 9.932 1.00 0.00 ATOM 353 C GLU 46 -3.244 4.713 9.343 1.00 0.00 ATOM 354 N GLN 47 -3.006 3.429 9.619 1.00 0.00 ATOM 355 CA GLN 47 -2.133 3.092 10.719 1.00 0.00 ATOM 356 CB GLN 47 -2.368 1.646 11.165 1.00 0.00 ATOM 357 CG GLN 47 -3.719 1.410 11.820 1.00 0.00 ATOM 358 CD GLN 47 -3.939 -0.043 12.190 1.00 0.00 ATOM 359 OE1 GLN 47 -3.359 -0.945 11.583 1.00 0.00 ATOM 360 NE2 GLN 47 -4.781 -0.276 13.191 1.00 0.00 ATOM 361 O GLN 47 0.151 3.724 11.160 1.00 0.00 ATOM 362 C GLN 47 -0.668 3.294 10.336 1.00 0.00 ATOM 363 N ALA 48 -0.301 2.995 9.099 1.00 0.00 ATOM 364 CA ALA 48 1.097 3.197 8.679 1.00 0.00 ATOM 365 CB ALA 48 1.322 2.613 7.292 1.00 0.00 ATOM 366 O ALA 48 2.627 5.043 9.006 1.00 0.00 ATOM 367 C ALA 48 1.470 4.663 8.691 1.00 0.00 ATOM 368 N ARG 49 0.588 5.615 8.340 1.00 0.00 ATOM 369 CA ARG 49 1.018 7.012 8.313 1.00 0.00 ATOM 370 CB ARG 49 -0.073 7.898 7.707 1.00 0.00 ATOM 371 CG ARG 49 -0.281 7.693 6.215 1.00 0.00 ATOM 372 CD ARG 49 -1.412 8.563 5.691 1.00 0.00 ATOM 373 NE ARG 49 -1.611 8.395 4.253 1.00 0.00 ATOM 374 CZ ARG 49 -2.607 8.947 3.566 1.00 0.00 ATOM 375 NH1 ARG 49 -2.706 8.737 2.262 1.00 0.00 ATOM 376 NH2 ARG 49 -3.499 9.706 4.188 1.00 0.00 ATOM 377 O ARG 49 2.255 8.383 9.791 1.00 0.00 ATOM 378 C ARG 49 1.377 7.504 9.720 1.00 0.00 ATOM 379 N LEU 50 0.774 6.961 10.762 1.00 0.00 ATOM 380 CA LEU 50 1.108 7.345 12.139 1.00 0.00 ATOM 381 CB LEU 50 0.226 6.590 13.135 1.00 0.00 ATOM 382 CG LEU 50 -1.261 6.950 13.133 1.00 0.00 ATOM 383 CD1 LEU 50 -2.041 6.023 14.052 1.00 0.00 ATOM 384 CD2 LEU 50 -1.465 8.399 13.544 1.00 0.00 ATOM 385 O LEU 50 3.074 7.898 13.395 1.00 0.00 ATOM 386 C LEU 50 2.561 7.126 12.553 1.00 0.00 ATOM 387 N GLU 51 3.315 6.205 11.940 1.00 0.00 ATOM 388 CA GLU 51 4.725 6.046 12.230 1.00 0.00 ATOM 389 CB GLU 51 5.244 4.726 11.657 1.00 0.00 ATOM 390 CG GLU 51 4.681 3.490 12.338 1.00 0.00 ATOM 391 CD GLU 51 5.217 2.201 11.743 1.00 0.00 ATOM 392 OE1 GLU 51 5.498 2.182 10.527 1.00 0.00 ATOM 393 OE2 GLU 51 5.352 1.212 12.493 1.00 0.00 ATOM 394 O GLU 51 6.708 7.278 12.023 1.00 0.00 ATOM 395 C GLU 51 5.528 7.234 11.662 1.00 0.00 ATOM 396 N PHE 52 5.005 7.980 10.699 1.00 0.00 ATOM 397 CA PHE 52 5.774 9.052 10.132 1.00 0.00 ATOM 398 CB PHE 52 5.654 9.050 8.606 1.00 0.00 ATOM 399 CG PHE 52 6.090 7.764 7.966 1.00 0.00 ATOM 400 CD1 PHE 52 7.412 7.564 7.609 1.00 0.00 ATOM 401 CD2 PHE 52 5.179 6.752 7.720 1.00 0.00 ATOM 402 CE1 PHE 52 7.814 6.380 7.020 1.00 0.00 ATOM 403 CE2 PHE 52 5.581 5.568 7.131 1.00 0.00 ATOM 404 CZ PHE 52 6.890 5.380 6.780 1.00 0.00 ATOM 405 O PHE 52 5.928 11.425 10.106 1.00 0.00 ATOM 406 C PHE 52 5.384 10.446 10.648 1.00 0.00 TER END