PFRMAT TS TARGET T0498 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 T0498 model 5 Fri Jul 11 13:34:52 2008 MODEL 5 PARENT N/A ATOM 1 N THR 1 -10.395 -1.593 -9.688 1.00 0.00 ATOM 2 CA THR 1 -9.128 -1.601 -10.414 1.00 0.00 ATOM 3 CB THR 1 -8.686 -0.174 -10.792 1.00 0.00 ATOM 4 CG2 THR 1 -9.721 0.484 -11.690 1.00 0.00 ATOM 5 OG1 THR 1 -8.535 0.612 -9.604 1.00 0.00 ATOM 6 O THR 1 -8.393 -2.161 -8.205 1.00 0.00 ATOM 7 C THR 1 -8.157 -2.255 -9.407 1.00 0.00 ATOM 8 N THR 2 -7.096 -2.821 -9.915 1.00 0.00 ATOM 9 CA THR 2 -6.035 -3.388 -9.067 1.00 0.00 ATOM 10 CB THR 2 -5.253 -4.493 -9.804 1.00 0.00 ATOM 11 CG2 THR 2 -4.147 -5.042 -8.917 1.00 0.00 ATOM 12 OG1 THR 2 -6.143 -5.560 -10.151 1.00 0.00 ATOM 13 O THR 2 -4.547 -1.547 -9.565 1.00 0.00 ATOM 14 C THR 2 -5.100 -2.258 -8.707 1.00 0.00 ATOM 15 N TYR 3 -4.888 -2.106 -7.407 1.00 0.00 ATOM 16 CA TYR 3 -3.891 -1.226 -6.850 1.00 0.00 ATOM 17 CB TYR 3 -4.525 -0.267 -5.842 1.00 0.00 ATOM 18 CG TYR 3 -5.518 0.697 -6.454 1.00 0.00 ATOM 19 CD1 TYR 3 -6.875 0.407 -6.466 1.00 0.00 ATOM 20 CD2 TYR 3 -5.092 1.893 -7.018 1.00 0.00 ATOM 21 CE1 TYR 3 -7.789 1.281 -7.022 1.00 0.00 ATOM 22 CE2 TYR 3 -5.992 2.779 -7.579 1.00 0.00 ATOM 23 CZ TYR 3 -7.350 2.464 -7.577 1.00 0.00 ATOM 24 OH TYR 3 -8.257 3.336 -8.133 1.00 0.00 ATOM 25 O TYR 3 -3.167 -3.107 -5.630 1.00 0.00 ATOM 26 C TYR 3 -2.844 -2.061 -6.155 1.00 0.00 ATOM 27 N LYS 4 -1.642 -1.567 -6.117 1.00 0.00 ATOM 28 CA LYS 4 -0.498 -2.250 -5.514 1.00 0.00 ATOM 29 CB LYS 4 0.571 -2.537 -6.570 1.00 0.00 ATOM 30 CG LYS 4 0.136 -3.522 -7.643 1.00 0.00 ATOM 31 CD LYS 4 1.261 -3.798 -8.629 1.00 0.00 ATOM 32 CE LYS 4 0.835 -4.805 -9.685 1.00 0.00 ATOM 33 NZ LYS 4 1.936 -5.106 -10.640 1.00 0.00 ATOM 34 O LYS 4 0.126 -0.198 -4.473 1.00 0.00 ATOM 35 C LYS 4 0.133 -1.413 -4.429 1.00 0.00 ATOM 36 N LEU 5 0.651 -2.126 -3.437 1.00 0.00 ATOM 37 CA LEU 5 1.456 -1.575 -2.392 1.00 0.00 ATOM 38 CB LEU 5 0.793 -1.799 -1.031 1.00 0.00 ATOM 39 CG LEU 5 1.574 -1.315 0.192 1.00 0.00 ATOM 40 CD1 LEU 5 1.734 0.198 0.162 1.00 0.00 ATOM 41 CD2 LEU 5 0.850 -1.691 1.476 1.00 0.00 ATOM 42 O LEU 5 2.928 -3.428 -2.198 1.00 0.00 ATOM 43 C LEU 5 2.820 -2.231 -2.377 1.00 0.00 ATOM 44 N ILE 6 3.868 -1.443 -2.518 1.00 0.00 ATOM 45 CA ILE 6 5.240 -1.858 -2.326 1.00 0.00 ATOM 46 CB ILE 6 6.196 -1.098 -3.264 1.00 0.00 ATOM 47 CG1 ILE 6 5.845 -1.379 -4.726 1.00 0.00 ATOM 48 CG2 ILE 6 7.635 -1.529 -3.022 1.00 0.00 ATOM 49 CD1 ILE 6 6.585 -0.501 -5.711 1.00 0.00 ATOM 50 O ILE 6 5.556 -0.431 -0.449 1.00 0.00 ATOM 51 C ILE 6 5.630 -1.573 -0.884 1.00 0.00 ATOM 52 N LEU 7 6.092 -2.600 -0.169 1.00 0.00 ATOM 53 CA LEU 7 6.488 -2.501 1.247 1.00 0.00 ATOM 54 CB LEU 7 5.876 -3.646 2.057 1.00 0.00 ATOM 55 CG LEU 7 4.349 -3.729 2.067 1.00 0.00 ATOM 56 CD1 LEU 7 3.882 -4.948 2.845 1.00 0.00 ATOM 57 CD2 LEU 7 3.748 -2.491 2.718 1.00 0.00 ATOM 58 O LEU 7 8.563 -3.579 0.911 1.00 0.00 ATOM 59 C LEU 7 7.968 -2.578 1.275 1.00 0.00 ATOM 60 N ASN 8 8.537 -1.500 1.721 1.00 0.00 ATOM 61 CA ASN 8 9.987 -1.506 1.964 1.00 0.00 ATOM 62 CB ASN 8 10.666 -0.383 1.178 1.00 0.00 ATOM 63 CG ASN 8 12.175 -0.394 1.333 1.00 0.00 ATOM 64 ND2 ASN 8 12.803 0.748 1.077 1.00 0.00 ATOM 65 OD1 ASN 8 12.765 -1.416 1.681 1.00 0.00 ATOM 66 O ASN 8 10.425 -0.191 3.930 1.00 0.00 ATOM 67 C ASN 8 10.143 -1.294 3.490 1.00 0.00 ATOM 68 N LEU 9 9.936 -2.345 4.300 1.00 0.00 ATOM 69 CA LEU 9 9.932 -2.264 5.771 1.00 0.00 ATOM 70 CB LEU 9 8.769 -3.074 6.349 1.00 0.00 ATOM 71 CG LEU 9 7.370 -2.702 5.850 1.00 0.00 ATOM 72 CD1 LEU 9 6.322 -3.622 6.455 1.00 0.00 ATOM 73 CD2 LEU 9 7.025 -1.271 6.235 1.00 0.00 ATOM 74 O LEU 9 12.086 -3.346 5.697 1.00 0.00 ATOM 75 C LEU 9 11.213 -2.808 6.377 1.00 0.00 ATOM 76 N LYS 10 11.296 -2.648 7.695 1.00 0.00 ATOM 77 CA LYS 10 12.440 -3.116 8.462 1.00 0.00 ATOM 78 CB LYS 10 12.404 -2.544 9.880 1.00 0.00 ATOM 79 CG LYS 10 13.597 -2.931 10.737 1.00 0.00 ATOM 80 CD LYS 10 13.544 -2.255 12.098 1.00 0.00 ATOM 81 CE LYS 10 14.726 -2.661 12.963 1.00 0.00 ATOM 82 NZ LYS 10 14.675 -2.022 14.307 1.00 0.00 ATOM 83 O LYS 10 13.568 -5.226 8.557 1.00 0.00 ATOM 84 C LYS 10 12.469 -4.647 8.579 1.00 0.00 ATOM 85 N GLN 11 11.296 -5.265 8.703 1.00 0.00 ATOM 86 CA GLN 11 11.116 -6.705 8.826 1.00 0.00 ATOM 87 CB GLN 11 10.300 -7.039 10.076 1.00 0.00 ATOM 88 CG GLN 11 10.947 -6.591 11.376 1.00 0.00 ATOM 89 CD GLN 11 10.090 -6.900 12.589 1.00 0.00 ATOM 90 OE1 GLN 11 8.973 -7.402 12.461 1.00 0.00 ATOM 91 NE2 GLN 11 10.611 -6.599 13.773 1.00 0.00 ATOM 92 O GLN 11 10.742 -8.495 7.309 1.00 0.00 ATOM 93 C GLN 11 10.385 -7.366 7.648 1.00 0.00 ATOM 94 N ALA 12 9.368 -6.700 7.058 1.00 0.00 ATOM 95 CA ALA 12 8.622 -7.205 5.937 1.00 0.00 ATOM 96 CB ALA 12 7.129 -7.060 6.185 1.00 0.00 ATOM 97 O ALA 12 9.187 -5.164 4.680 1.00 0.00 ATOM 98 C ALA 12 9.021 -6.391 4.673 1.00 0.00 ATOM 99 N LYS 13 9.195 -7.055 3.590 1.00 0.00 ATOM 100 CA LYS 13 9.238 -6.399 2.314 1.00 0.00 ATOM 101 CB LYS 13 10.674 -6.348 1.787 1.00 0.00 ATOM 102 CG LYS 13 11.610 -5.489 2.622 1.00 0.00 ATOM 103 CD LYS 13 13.010 -5.463 2.030 1.00 0.00 ATOM 104 CE LYS 13 13.949 -4.611 2.868 1.00 0.00 ATOM 105 NZ LYS 13 15.317 -4.553 2.284 1.00 0.00 ATOM 106 O LYS 13 8.104 -8.339 1.614 1.00 0.00 ATOM 107 C LYS 13 8.383 -7.177 1.379 1.00 0.00 ATOM 108 N GLU 14 7.931 -6.499 0.318 1.00 0.00 ATOM 109 CA GLU 14 7.211 -7.184 -0.722 1.00 0.00 ATOM 110 CB GLU 14 6.446 -8.378 -0.148 1.00 0.00 ATOM 111 CG GLU 14 7.338 -9.501 0.357 1.00 0.00 ATOM 112 CD GLU 14 6.548 -10.642 0.965 1.00 0.00 ATOM 113 OE1 GLU 14 5.306 -10.537 1.031 1.00 0.00 ATOM 114 OE2 GLU 14 7.172 -11.642 1.377 1.00 0.00 ATOM 115 O GLU 14 6.410 -5.137 -1.493 1.00 0.00 ATOM 116 C GLU 14 6.195 -6.330 -1.438 1.00 0.00 ATOM 117 N GLU 15 5.194 -6.966 -1.970 1.00 0.00 ATOM 118 CA GLU 15 4.180 -6.230 -2.744 1.00 0.00 ATOM 119 CB GLU 15 4.550 -6.209 -4.229 1.00 0.00 ATOM 120 CG GLU 15 3.595 -5.402 -5.093 1.00 0.00 ATOM 121 CD GLU 15 4.018 -5.365 -6.548 1.00 0.00 ATOM 122 OE1 GLU 15 5.080 -5.937 -6.873 1.00 0.00 ATOM 123 OE2 GLU 15 3.290 -4.761 -7.365 1.00 0.00 ATOM 124 O GLU 15 2.797 -8.159 -2.605 1.00 0.00 ATOM 125 C GLU 15 2.872 -6.924 -2.557 1.00 0.00 ATOM 126 N ALA 16 1.814 -6.143 -2.341 1.00 0.00 ATOM 127 CA ALA 16 0.500 -6.703 -2.260 1.00 0.00 ATOM 128 CB ALA 16 -0.030 -6.610 -0.838 1.00 0.00 ATOM 129 O ALA 16 -0.219 -4.775 -3.463 1.00 0.00 ATOM 130 C ALA 16 -0.423 -5.938 -3.187 1.00 0.00 ATOM 131 N ILE 17 -1.428 -6.654 -3.683 1.00 0.00 ATOM 132 CA ILE 17 -2.450 -6.090 -4.524 1.00 0.00 ATOM 133 CB ILE 17 -2.441 -6.726 -5.925 1.00 0.00 ATOM 134 CG1 ILE 17 -2.686 -8.234 -5.828 1.00 0.00 ATOM 135 CG2 ILE 17 -1.100 -6.499 -6.605 1.00 0.00 ATOM 136 CD1 ILE 17 -2.891 -8.907 -7.168 1.00 0.00 ATOM 137 O ILE 17 -4.108 -7.289 -3.323 1.00 0.00 ATOM 138 C ILE 17 -3.814 -6.288 -3.968 1.00 0.00 ATOM 139 N LYS 18 -4.705 -5.280 -4.229 1.00 0.00 ATOM 140 CA LYS 18 -6.109 -5.423 -3.892 1.00 0.00 ATOM 141 CB LYS 18 -6.373 -4.926 -2.469 1.00 0.00 ATOM 142 CG LYS 18 -5.608 -5.683 -1.395 1.00 0.00 ATOM 143 CD LYS 18 -6.111 -7.112 -1.265 1.00 0.00 ATOM 144 CE LYS 18 -5.342 -7.872 -0.198 1.00 0.00 ATOM 145 NZ LYS 18 -5.830 -9.272 -0.052 1.00 0.00 ATOM 146 O LYS 18 -6.430 -3.808 -5.644 1.00 0.00 ATOM 147 C LYS 18 -6.955 -4.590 -4.887 1.00 0.00 ATOM 148 N GLU 19 -8.246 -4.828 -4.856 1.00 0.00 ATOM 149 CA GLU 19 -9.209 -4.171 -5.711 1.00 0.00 ATOM 150 CB GLU 19 -10.342 -5.130 -6.078 1.00 0.00 ATOM 151 CG GLU 19 -11.392 -4.529 -6.998 1.00 0.00 ATOM 152 CD GLU 19 -12.515 -5.498 -7.313 1.00 0.00 ATOM 153 OE1 GLU 19 -12.474 -6.638 -6.809 1.00 0.00 ATOM 154 OE2 GLU 19 -13.435 -5.114 -8.067 1.00 0.00 ATOM 155 O GLU 19 -10.192 -3.084 -3.822 1.00 0.00 ATOM 156 C GLU 19 -9.791 -2.977 -4.991 1.00 0.00 ATOM 157 N LEU 20 -9.880 -1.840 -5.683 1.00 0.00 ATOM 158 CA LEU 20 -10.571 -0.683 -5.121 1.00 0.00 ATOM 159 CB LEU 20 -9.611 0.151 -4.269 1.00 0.00 ATOM 160 CG LEU 20 -9.090 -0.509 -2.991 1.00 0.00 ATOM 161 CD1 LEU 20 -7.950 0.301 -2.394 1.00 0.00 ATOM 162 CD2 LEU 20 -10.195 -0.616 -1.952 1.00 0.00 ATOM 163 O LEU 20 -10.626 0.068 -7.419 1.00 0.00 ATOM 164 C LEU 20 -11.083 0.136 -6.298 1.00 0.00 ATOM 165 N VAL 21 -12.057 0.980 -5.995 1.00 0.00 ATOM 166 CA VAL 21 -12.680 1.811 -7.038 1.00 0.00 ATOM 167 CB VAL 21 -14.027 2.391 -6.569 1.00 0.00 ATOM 168 CG1 VAL 21 -14.587 3.348 -7.608 1.00 0.00 ATOM 169 CG2 VAL 21 -15.038 1.277 -6.345 1.00 0.00 ATOM 170 O VAL 21 -12.002 3.431 -8.590 1.00 0.00 ATOM 171 C VAL 21 -11.875 2.977 -7.471 1.00 0.00 ATOM 172 N ASP 22 -11.066 3.533 -6.547 1.00 0.00 ATOM 173 CA ASP 22 -10.235 4.659 -6.777 1.00 0.00 ATOM 174 CB ASP 22 -11.036 5.954 -6.631 1.00 0.00 ATOM 175 CG ASP 22 -10.396 7.120 -7.359 1.00 0.00 ATOM 176 OD1 ASP 22 -9.326 6.922 -7.973 1.00 0.00 ATOM 177 OD2 ASP 22 -10.964 8.231 -7.316 1.00 0.00 ATOM 178 O ASP 22 -8.984 3.908 -4.891 1.00 0.00 ATOM 179 C ASP 22 -9.085 4.718 -5.803 1.00 0.00 ATOM 180 N ALA 23 -8.198 5.648 -6.043 1.00 0.00 ATOM 181 CA ALA 23 -6.941 5.718 -5.260 1.00 0.00 ATOM 182 CB ALA 23 -6.024 6.793 -5.824 1.00 0.00 ATOM 183 O ALA 23 -6.506 5.508 -2.916 1.00 0.00 ATOM 184 C ALA 23 -7.165 6.045 -3.807 1.00 0.00 ATOM 185 N GLY 24 -8.113 6.907 -3.511 1.00 0.00 ATOM 186 CA GLY 24 -8.401 7.214 -2.133 1.00 0.00 ATOM 187 O GLY 24 -8.454 5.769 -0.192 1.00 0.00 ATOM 188 C GLY 24 -8.851 5.994 -1.352 1.00 0.00 ATOM 189 N THR 25 -9.707 5.177 -1.952 1.00 0.00 ATOM 190 CA THR 25 -10.155 3.976 -1.310 1.00 0.00 ATOM 191 CB THR 25 -11.270 3.287 -2.117 1.00 0.00 ATOM 192 CG2 THR 25 -11.699 1.995 -1.437 1.00 0.00 ATOM 193 OG1 THR 25 -12.402 4.159 -2.213 1.00 0.00 ATOM 194 O THR 25 -8.871 2.300 -0.135 1.00 0.00 ATOM 195 C THR 25 -8.984 2.964 -1.159 1.00 0.00 ATOM 196 N ALA 26 -8.157 2.838 -2.171 1.00 0.00 ATOM 197 CA ALA 26 -7.002 1.951 -2.056 1.00 0.00 ATOM 198 CB ALA 26 -6.216 1.931 -3.358 1.00 0.00 ATOM 199 O ALA 26 -5.544 1.587 -0.182 1.00 0.00 ATOM 200 C ALA 26 -6.085 2.442 -0.931 1.00 0.00 ATOM 201 N GLU 27 -5.855 3.738 -0.789 1.00 0.00 ATOM 202 CA GLU 27 -5.005 4.246 0.260 1.00 0.00 ATOM 203 CB GLU 27 -4.937 5.774 0.203 1.00 0.00 ATOM 204 CG GLU 27 -4.012 6.393 1.235 1.00 0.00 ATOM 205 CD GLU 27 -3.926 7.902 1.110 1.00 0.00 ATOM 206 OE1 GLU 27 -4.576 8.461 0.202 1.00 0.00 ATOM 207 OE2 GLU 27 -3.207 8.525 1.920 1.00 0.00 ATOM 208 O GLU 27 -4.762 3.398 2.474 1.00 0.00 ATOM 209 C GLU 27 -5.526 3.850 1.610 1.00 0.00 ATOM 210 N LYS 28 -6.836 3.981 1.799 1.00 0.00 ATOM 211 CA LYS 28 -7.420 3.594 3.075 1.00 0.00 ATOM 212 CB LYS 28 -8.935 3.803 3.055 1.00 0.00 ATOM 213 CG LYS 28 -9.625 3.462 4.367 1.00 0.00 ATOM 214 CD LYS 28 -11.114 3.759 4.301 1.00 0.00 ATOM 215 CE LYS 28 -11.812 3.373 5.594 1.00 0.00 ATOM 216 NZ LYS 28 -13.277 3.636 5.536 1.00 0.00 ATOM 217 O LYS 28 -6.764 1.791 4.476 1.00 0.00 ATOM 218 C LYS 28 -7.159 2.157 3.382 1.00 0.00 ATOM 219 N TYR 29 -7.420 1.265 2.399 1.00 0.00 ATOM 220 CA TYR 29 -7.209 -0.151 2.605 1.00 0.00 ATOM 221 CB TYR 29 -7.617 -0.941 1.358 1.00 0.00 ATOM 222 CG TYR 29 -7.399 -2.432 1.481 1.00 0.00 ATOM 223 CD1 TYR 29 -8.290 -3.225 2.193 1.00 0.00 ATOM 224 CD2 TYR 29 -6.304 -3.042 0.882 1.00 0.00 ATOM 225 CE1 TYR 29 -8.099 -4.587 2.311 1.00 0.00 ATOM 226 CE2 TYR 29 -6.098 -4.405 0.988 1.00 0.00 ATOM 227 CZ TYR 29 -7.008 -5.177 1.710 1.00 0.00 ATOM 228 OH TYR 29 -6.816 -6.535 1.824 1.00 0.00 ATOM 229 O TYR 29 -5.495 -1.351 3.706 1.00 0.00 ATOM 230 C TYR 29 -5.758 -0.496 2.901 1.00 0.00 ATOM 231 N ILE 30 -4.830 0.134 2.194 1.00 0.00 ATOM 232 CA ILE 30 -3.427 -0.137 2.440 1.00 0.00 ATOM 233 CB ILE 30 -2.533 0.475 1.346 1.00 0.00 ATOM 234 CG1 ILE 30 -2.753 -0.244 0.014 1.00 0.00 ATOM 235 CG2 ILE 30 -1.065 0.349 1.725 1.00 0.00 ATOM 236 CD1 ILE 30 -2.116 0.452 -1.168 1.00 0.00 ATOM 237 O ILE 30 -2.106 -0.213 4.392 1.00 0.00 ATOM 238 C ILE 30 -2.941 0.417 3.748 1.00 0.00 ATOM 239 N LYS 31 -3.459 1.524 4.182 1.00 0.00 ATOM 240 CA LYS 31 -3.092 2.035 5.480 1.00 0.00 ATOM 241 CB LYS 31 -3.629 3.455 5.667 1.00 0.00 ATOM 242 CG LYS 31 -2.934 4.499 4.811 1.00 0.00 ATOM 243 CD LYS 31 -3.518 5.883 5.042 1.00 0.00 ATOM 244 CE LYS 31 -2.822 6.928 4.185 1.00 0.00 ATOM 245 NZ LYS 31 -3.405 8.284 4.381 1.00 0.00 ATOM 246 O LYS 31 -2.976 0.967 7.632 1.00 0.00 ATOM 247 C LYS 31 -3.661 1.160 6.614 1.00 0.00 ATOM 248 N LEU 32 -4.846 0.614 6.394 1.00 0.00 ATOM 249 CA LEU 32 -5.429 -0.347 7.341 1.00 0.00 ATOM 250 CB LEU 32 -6.852 -0.719 6.919 1.00 0.00 ATOM 251 CG LEU 32 -7.905 0.385 7.041 1.00 0.00 ATOM 252 CD1 LEU 32 -9.223 -0.060 6.425 1.00 0.00 ATOM 253 CD2 LEU 32 -8.155 0.731 8.500 1.00 0.00 ATOM 254 O LEU 32 -4.253 -2.106 8.439 1.00 0.00 ATOM 255 C LEU 32 -4.553 -1.604 7.352 1.00 0.00 ATOM 256 N ILE 33 -4.133 -2.087 6.192 1.00 0.00 ATOM 257 CA ILE 33 -3.208 -3.216 6.130 1.00 0.00 ATOM 258 CB ILE 33 -2.816 -3.547 4.677 1.00 0.00 ATOM 259 CG1 ILE 33 -4.045 -4.001 3.885 1.00 0.00 ATOM 260 CG2 ILE 33 -1.783 -4.661 4.644 1.00 0.00 ATOM 261 CD1 ILE 33 -4.683 -5.262 4.420 1.00 0.00 ATOM 262 O ILE 33 -1.420 -3.734 7.708 1.00 0.00 ATOM 263 C ILE 33 -1.946 -2.918 6.882 1.00 0.00 ATOM 264 N ALA 34 -1.356 -1.779 6.684 1.00 0.00 ATOM 265 CA ALA 34 -0.136 -1.426 7.353 1.00 0.00 ATOM 266 CB ALA 34 0.304 -0.027 6.950 1.00 0.00 ATOM 267 O ALA 34 0.566 -1.959 9.577 1.00 0.00 ATOM 268 C ALA 34 -0.301 -1.447 8.865 1.00 0.00 ATOM 269 N ASN 35 -1.400 -0.906 9.379 1.00 0.00 ATOM 270 CA ASN 35 -1.689 -0.976 10.788 1.00 0.00 ATOM 271 CB ASN 35 -3.038 -0.323 11.093 1.00 0.00 ATOM 272 CG ASN 35 -2.989 1.188 10.994 1.00 0.00 ATOM 273 ND2 ASN 35 -4.152 1.808 10.835 1.00 0.00 ATOM 274 OD1 ASN 35 -1.917 1.790 11.060 1.00 0.00 ATOM 275 O ASN 35 -1.226 -2.676 12.366 1.00 0.00 ATOM 276 C ASN 35 -1.749 -2.389 11.285 1.00 0.00 ATOM 277 N ALA 36 -2.413 -3.308 10.560 1.00 0.00 ATOM 278 CA ALA 36 -2.518 -4.735 10.935 1.00 0.00 ATOM 279 CB ALA 36 -3.304 -5.503 9.884 1.00 0.00 ATOM 280 O ALA 36 -1.065 -6.349 11.857 1.00 0.00 ATOM 281 C ALA 36 -1.192 -5.408 11.067 1.00 0.00 ATOM 282 N LYS 37 -0.190 -4.908 10.341 1.00 0.00 ATOM 283 CA LYS 37 1.174 -5.449 10.346 1.00 0.00 ATOM 284 CB LYS 37 1.710 -5.562 8.917 1.00 0.00 ATOM 285 CG LYS 37 0.931 -6.523 8.036 1.00 0.00 ATOM 286 CD LYS 37 1.550 -6.630 6.652 1.00 0.00 ATOM 287 CE LYS 37 0.744 -7.556 5.755 1.00 0.00 ATOM 288 NZ LYS 37 1.334 -7.662 4.393 1.00 0.00 ATOM 289 O LYS 37 3.377 -4.930 11.056 1.00 0.00 ATOM 290 C LYS 37 2.190 -4.631 11.105 1.00 0.00 ATOM 291 N THR 38 1.743 -3.583 11.790 1.00 0.00 ATOM 292 CA THR 38 2.723 -2.771 12.498 1.00 0.00 ATOM 293 CB THR 38 3.565 -3.621 13.468 1.00 0.00 ATOM 294 CG2 THR 38 2.677 -4.263 14.523 1.00 0.00 ATOM 295 OG1 THR 38 4.240 -4.654 12.739 1.00 0.00 ATOM 296 O THR 38 4.884 -1.729 12.145 1.00 0.00 ATOM 297 C THR 38 3.758 -2.027 11.660 1.00 0.00 ATOM 298 N VAL 39 3.384 -1.703 10.410 1.00 0.00 ATOM 299 CA VAL 39 4.236 -1.012 9.483 1.00 0.00 ATOM 300 CB VAL 39 3.956 -1.442 8.029 1.00 0.00 ATOM 301 CG1 VAL 39 4.818 -0.645 7.064 1.00 0.00 ATOM 302 CG2 VAL 39 4.263 -2.919 7.843 1.00 0.00 ATOM 303 O VAL 39 2.770 0.864 9.565 1.00 0.00 ATOM 304 C VAL 39 3.945 0.462 9.656 1.00 0.00 ATOM 305 N GLU 40 4.981 1.260 9.895 1.00 0.00 ATOM 306 CA GLU 40 4.894 2.738 9.994 1.00 0.00 ATOM 307 CB GLU 40 5.081 3.189 11.443 1.00 0.00 ATOM 308 CG GLU 40 4.980 4.693 11.643 1.00 0.00 ATOM 309 CD GLU 40 5.102 5.098 13.099 1.00 0.00 ATOM 310 OE1 GLU 40 5.356 4.211 13.942 1.00 0.00 ATOM 311 OE2 GLU 40 4.942 6.299 13.398 1.00 0.00 ATOM 312 O GLU 40 7.178 3.091 9.372 1.00 0.00 ATOM 313 C GLU 40 5.995 3.348 9.121 1.00 0.00 ATOM 314 N GLY 41 5.658 4.160 8.143 1.00 0.00 ATOM 315 CA GLY 41 6.683 4.758 7.316 1.00 0.00 ATOM 316 O GLY 41 5.072 6.374 6.789 1.00 0.00 ATOM 317 C GLY 41 6.157 5.881 6.478 1.00 0.00 ATOM 318 N VAL 42 6.933 6.259 5.476 1.00 0.00 ATOM 319 CA VAL 42 6.572 7.342 4.563 1.00 0.00 ATOM 320 CB VAL 42 7.814 8.125 4.098 1.00 0.00 ATOM 321 CG1 VAL 42 7.421 9.199 3.092 1.00 0.00 ATOM 322 CG2 VAL 42 8.492 8.801 5.281 1.00 0.00 ATOM 323 O VAL 42 6.385 5.754 2.761 1.00 0.00 ATOM 324 C VAL 42 5.882 6.768 3.337 1.00 0.00 ATOM 325 N TRP 43 4.778 7.396 2.966 1.00 0.00 ATOM 326 CA TRP 43 3.920 6.929 1.877 1.00 0.00 ATOM 327 CB TRP 43 2.452 6.944 2.306 1.00 0.00 ATOM 328 CG TRP 43 2.117 5.905 3.331 1.00 0.00 ATOM 329 CD1 TRP 43 1.649 4.645 3.098 1.00 0.00 ATOM 330 CD2 TRP 43 2.223 6.037 4.755 1.00 0.00 ATOM 331 CE2 TRP 43 1.803 4.817 5.319 1.00 0.00 ATOM 332 CE3 TRP 43 2.634 7.068 5.606 1.00 0.00 ATOM 333 NE1 TRP 43 1.457 3.982 4.287 1.00 0.00 ATOM 334 CZ2 TRP 43 1.781 4.599 6.697 1.00 0.00 ATOM 335 CZ3 TRP 43 2.610 6.848 6.970 1.00 0.00 ATOM 336 CH2 TRP 43 2.188 5.625 7.505 1.00 0.00 ATOM 337 O TRP 43 4.004 9.045 0.742 1.00 0.00 ATOM 338 C TRP 43 4.048 7.808 0.629 1.00 0.00 ATOM 339 N THR 44 4.173 7.164 -0.542 1.00 0.00 ATOM 340 CA THR 44 4.050 7.779 -1.837 1.00 0.00 ATOM 341 CB THR 44 5.407 7.837 -2.563 1.00 0.00 ATOM 342 CG2 THR 44 6.427 8.593 -1.727 1.00 0.00 ATOM 343 OG1 THR 44 5.887 6.506 -2.792 1.00 0.00 ATOM 344 O THR 44 2.818 5.860 -2.439 1.00 0.00 ATOM 345 C THR 44 3.105 7.009 -2.689 1.00 0.00 ATOM 346 N LEU 45 2.554 7.655 -3.701 1.00 0.00 ATOM 347 CA LEU 45 1.585 7.075 -4.623 1.00 0.00 ATOM 348 CB LEU 45 0.165 7.498 -4.243 1.00 0.00 ATOM 349 CG LEU 45 -0.956 7.017 -5.168 1.00 0.00 ATOM 350 CD1 LEU 45 -1.092 5.504 -5.109 1.00 0.00 ATOM 351 CD2 LEU 45 -2.286 7.631 -4.762 1.00 0.00 ATOM 352 O LEU 45 1.924 8.724 -6.362 1.00 0.00 ATOM 353 C LEU 45 1.862 7.539 -6.052 1.00 0.00 ATOM 354 N LYS 46 1.995 6.567 -6.940 1.00 0.00 ATOM 355 CA LYS 46 2.248 6.781 -8.385 1.00 0.00 ATOM 356 CB LYS 46 3.362 5.855 -8.877 1.00 0.00 ATOM 357 CG LYS 46 4.717 6.125 -8.247 1.00 0.00 ATOM 358 CD LYS 46 5.779 5.185 -8.795 1.00 0.00 ATOM 359 CE LYS 46 7.142 5.477 -8.191 1.00 0.00 ATOM 360 NZ LYS 46 8.211 4.633 -8.792 1.00 0.00 ATOM 361 O LYS 46 0.516 5.354 -9.235 1.00 0.00 ATOM 362 C LYS 46 0.980 6.485 -9.116 1.00 0.00 ATOM 363 N ASP 47 0.323 7.561 -9.604 1.00 0.00 ATOM 364 CA ASP 47 -0.986 7.378 -10.227 1.00 0.00 ATOM 365 CB ASP 47 -1.630 8.732 -10.528 1.00 0.00 ATOM 366 CG ASP 47 -2.125 9.432 -9.277 1.00 0.00 ATOM 367 OD1 ASP 47 -2.194 8.775 -8.217 1.00 0.00 ATOM 368 OD2 ASP 47 -2.445 10.637 -9.358 1.00 0.00 ATOM 369 O ASP 47 -1.762 5.827 -11.923 1.00 0.00 ATOM 370 C ASP 47 -0.873 6.601 -11.553 1.00 0.00 ATOM 371 N GLU 48 0.204 6.783 -12.246 1.00 0.00 ATOM 372 CA GLU 48 0.276 6.073 -13.532 1.00 0.00 ATOM 373 CB GLU 48 1.578 6.413 -14.259 1.00 0.00 ATOM 374 CG GLU 48 1.636 7.834 -14.796 1.00 0.00 ATOM 375 CD GLU 48 2.984 8.175 -15.401 1.00 0.00 ATOM 376 OE1 GLU 48 3.896 7.324 -15.333 1.00 0.00 ATOM 377 OE2 GLU 48 3.128 9.292 -15.941 1.00 0.00 ATOM 378 O GLU 48 -0.510 3.814 -14.112 1.00 0.00 ATOM 379 C GLU 48 0.229 4.525 -13.363 1.00 0.00 ATOM 380 N ILE 49 0.957 4.015 -12.375 1.00 0.00 ATOM 381 CA ILE 49 1.062 2.589 -12.156 1.00 0.00 ATOM 382 CB ILE 49 2.490 2.186 -11.741 1.00 0.00 ATOM 383 CG1 ILE 49 2.856 2.827 -10.400 1.00 0.00 ATOM 384 CG2 ILE 49 3.498 2.644 -12.783 1.00 0.00 ATOM 385 CD1 ILE 49 4.156 2.320 -9.815 1.00 0.00 ATOM 386 O ILE 49 0.134 0.915 -10.712 1.00 0.00 ATOM 387 C ILE 49 0.127 2.103 -11.059 1.00 0.00 ATOM 388 N LYS 50 -0.698 2.986 -10.489 1.00 0.00 ATOM 389 CA LYS 50 -1.695 2.620 -9.485 1.00 0.00 ATOM 390 CB LYS 50 -2.726 1.656 -10.078 1.00 0.00 ATOM 391 CG LYS 50 -3.494 2.222 -11.262 1.00 0.00 ATOM 392 CD LYS 50 -4.545 1.242 -11.756 1.00 0.00 ATOM 393 CE LYS 50 -5.266 1.778 -12.983 1.00 0.00 ATOM 394 NZ LYS 50 -6.281 0.817 -13.496 1.00 0.00 ATOM 395 O LYS 50 -1.463 0.953 -7.754 1.00 0.00 ATOM 396 C LYS 50 -0.960 1.927 -8.290 1.00 0.00 ATOM 397 N THR 51 0.213 2.478 -7.929 1.00 0.00 ATOM 398 CA THR 51 1.124 1.850 -6.950 1.00 0.00 ATOM 399 CB THR 51 2.438 1.395 -7.613 1.00 0.00 ATOM 400 CG2 THR 51 3.347 0.730 -6.591 1.00 0.00 ATOM 401 OG1 THR 51 2.150 0.459 -8.658 1.00 0.00 ATOM 402 O THR 51 2.078 3.851 -6.081 1.00 0.00 ATOM 403 C THR 51 1.504 2.779 -5.832 1.00 0.00 ATOM 404 N PHE 52 1.235 2.352 -4.597 1.00 0.00 ATOM 405 CA PHE 52 1.709 2.995 -3.392 1.00 0.00 ATOM 406 CB PHE 52 0.689 2.834 -2.263 1.00 0.00 ATOM 407 CG PHE 52 -0.580 3.608 -2.477 1.00 0.00 ATOM 408 CD1 PHE 52 -1.709 2.986 -2.980 1.00 0.00 ATOM 409 CD2 PHE 52 -0.645 4.957 -2.175 1.00 0.00 ATOM 410 CE1 PHE 52 -2.878 3.697 -3.179 1.00 0.00 ATOM 411 CE2 PHE 52 -1.813 5.667 -2.373 1.00 0.00 ATOM 412 CZ PHE 52 -2.926 5.045 -2.872 1.00 0.00 ATOM 413 O PHE 52 3.232 1.195 -3.218 1.00 0.00 ATOM 414 C PHE 52 3.002 2.378 -2.966 1.00 0.00 ATOM 415 N THR 53 3.827 3.153 -2.252 1.00 0.00 ATOM 416 CA THR 53 5.020 2.635 -1.572 1.00 0.00 ATOM 417 CB THR 53 6.312 3.125 -2.249 1.00 0.00 ATOM 418 CG2 THR 53 7.534 2.565 -1.535 1.00 0.00 ATOM 419 OG1 THR 53 6.335 2.690 -3.614 1.00 0.00 ATOM 420 O THR 53 4.705 4.296 0.130 1.00 0.00 ATOM 421 C THR 53 4.998 3.126 -0.122 1.00 0.00 ATOM 422 N VAL 54 5.251 2.237 0.816 1.00 0.00 ATOM 423 CA VAL 54 5.480 2.582 2.186 1.00 0.00 ATOM 424 CB VAL 54 4.505 1.846 3.123 1.00 0.00 ATOM 425 CG1 VAL 54 4.797 2.193 4.575 1.00 0.00 ATOM 426 CG2 VAL 54 3.069 2.243 2.815 1.00 0.00 ATOM 427 O VAL 54 7.318 1.042 2.280 1.00 0.00 ATOM 428 C VAL 54 6.914 2.176 2.514 1.00 0.00 ATOM 429 N THR 55 7.679 3.135 3.043 1.00 0.00 ATOM 430 CA THR 55 9.127 2.949 3.268 1.00 0.00 ATOM 431 CB THR 55 9.961 3.888 2.377 1.00 0.00 ATOM 432 CG2 THR 55 11.447 3.659 2.606 1.00 0.00 ATOM 433 OG1 THR 55 9.660 3.637 0.998 1.00 0.00 ATOM 434 O THR 55 9.111 4.393 5.204 1.00 0.00 ATOM 435 C THR 55 9.369 3.263 4.733 1.00 0.00 ATOM 436 N GLU 56 9.839 2.252 5.455 1.00 0.00 ATOM 437 CA GLU 56 10.040 2.348 6.898 1.00 0.00 ATOM 438 CB GLU 56 9.967 0.963 7.543 1.00 0.00 ATOM 439 CG GLU 56 9.617 0.984 9.022 1.00 0.00 ATOM 440 CD GLU 56 9.431 -0.407 9.596 1.00 0.00 ATOM 441 OE1 GLU 56 10.436 -1.141 9.713 1.00 0.00 ATOM 442 OE2 GLU 56 8.282 -0.764 9.930 1.00 0.00 ATOM 443 O GLU 56 12.288 2.921 6.272 1.00 0.00 ATOM 444 C GLU 56 11.395 2.949 7.117 1.00 0.00 TER END