PFRMAT TS TARGET T0235 AUTHOR 4204-4258-2837 METHOD The SAM-T04 human predictions for CASP6 use a very similar method to 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 7 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 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) for METHOD finding and aligning more remote 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. METHOD METHOD After the initial automatic run was finished, the results were METHOD examined by hand, and various tweaks were made to the undertaker METHOD cost function to improve the models. Many of the tweaks consisted of METHOD adding specific Hbonds, SSbonds, or distance constraints, to make the METHOD model look better to us. METHOD METHOD Undertaker uses a genetic algorithm with about 28 different operators METHOD to minimize its cost function. The cost function has many components, METHOD including various definitions of burial and compactness, sidechain METHOD rotamer preferences, steric clashes, chain breaks, predicted local METHOD backbone conformation, hydrogen bonding, disulfide bonds, and user METHOD specified constraints. The relative weights of these components were METHOD tweaked for each target, as we have not found a generally applicable METHOD set of weights. METHOD METHOD Because undertaker does not (yet) handle multimers, we sometimes added METHOD "scaffolding" constraints by hand to try to retain structure in METHOD dimerization interfaces. METHOD METHOD For multiple-domain models, we generally broke the sequence into METHOD chunks (often somewhat arbitrary overlapping chunks), and did the full METHOD method for each subchain. The alignments found were all tossed into METHOD the undertaker conformation search. In some cases, we performed METHOD undertaker runs for the subchains, and cut-and-pasted the pieces into METHOD one PDB file (with bad breaks) and let undertaker try to assemble the METHOD pieces. METHOD METHOD This model was created directly by sidechain replacement on template METHOD 1ogwA, using SCWRL to repack the sidechains. METHOD METHOD The alignment was made with a three-track HMM: METHOD T0235-1ogwA-t04-local-str2+CB_burial_14_7-0.4+0.4-adpstyle5 REMARK 6 REMARK 6 T0235 model 5 Tue Aug 10 21:18:54 2004 MODEL 5 PARENT 1ogw_A ATOM 2 N GLU 7 1.455 29.455 57.253 1.00 0.00 ATOM 3 CA GLU 7 0.693 28.826 58.341 1.00 0.00 ATOM 4 CB GLU 7 -0.662 29.516 58.517 1.00 0.00 ATOM 5 CG GLU 7 -1.495 28.969 59.663 1.00 0.00 ATOM 6 CD GLU 7 -2.804 29.712 59.839 1.00 0.00 ATOM 7 OE1 GLU 7 -3.061 30.655 59.062 1.00 0.00 ATOM 8 OE2 GLU 7 -3.574 29.351 60.755 1.00 0.00 ATOM 9 O GLU 7 0.162 27.041 56.863 1.00 0.00 ATOM 10 C GLU 7 0.466 27.365 58.006 1.00 0.00 ATOM 11 N PHE 8 0.644 26.499 58.989 1.00 0.00 ATOM 12 CA PHE 8 0.180 25.112 58.860 1.00 0.00 ATOM 13 CB PHE 8 1.371 24.156 58.763 1.00 0.00 ATOM 14 CG PHE 8 2.260 24.414 57.581 1.00 0.00 ATOM 15 CD1 PHE 8 3.372 25.229 57.697 1.00 0.00 ATOM 16 CD2 PHE 8 1.984 23.841 56.351 1.00 0.00 ATOM 17 CE1 PHE 8 4.191 25.466 56.610 1.00 0.00 ATOM 18 CE2 PHE 8 2.804 24.078 55.264 1.00 0.00 ATOM 19 CZ PHE 8 3.903 24.887 55.389 1.00 0.00 ATOM 20 O PHE 8 -0.612 25.508 61.079 1.00 0.00 ATOM 21 C PHE 8 -0.652 24.754 60.083 1.00 0.00 ATOM 22 N ASN 9 -1.402 23.672 59.993 1.00 0.00 ATOM 23 CA ASN 9 -2.264 23.195 61.067 1.00 0.00 ATOM 24 CB ASN 9 -3.691 22.984 60.555 1.00 0.00 ATOM 25 CG ASN 9 -4.364 24.282 60.153 1.00 0.00 ATOM 26 ND2 ASN 9 -5.291 24.197 59.207 1.00 0.00 ATOM 27 OD1 ASN 9 -4.053 25.344 60.689 1.00 0.00 ATOM 28 O ASN 9 -1.218 21.089 60.783 1.00 0.00 ATOM 29 C ASN 9 -1.726 21.874 61.593 1.00 0.00 ATOM 30 N ILE 10 -1.800 21.659 62.903 1.00 0.00 ATOM 31 CA ILE 10 -1.423 20.383 63.486 1.00 0.00 ATOM 32 CB ILE 10 -0.247 20.536 64.468 1.00 0.00 ATOM 33 CG1 ILE 10 0.942 21.205 63.775 1.00 0.00 ATOM 34 CG2 ILE 10 0.199 19.177 64.984 1.00 0.00 ATOM 35 CD1 ILE 10 1.484 20.422 62.599 1.00 0.00 ATOM 36 O ILE 10 -2.994 20.408 65.268 1.00 0.00 ATOM 37 C ILE 10 -2.622 19.827 64.233 1.00 0.00 ATOM 38 N ARG 11 -3.219 18.758 63.704 1.00 0.00 ATOM 39 CA ARG 11 -4.405 18.154 64.323 1.00 0.00 ATOM 40 CB ARG 11 -5.265 17.457 63.267 1.00 0.00 ATOM 41 CG ARG 11 -5.883 18.402 62.248 1.00 0.00 ATOM 42 CD ARG 11 -6.771 17.653 61.270 1.00 0.00 ATOM 43 NE ARG 11 -7.341 18.540 60.258 1.00 0.00 ATOM 44 CZ ARG 11 -8.155 18.141 59.287 1.00 0.00 ATOM 45 NH1 ARG 11 -8.626 19.020 58.412 1.00 0.00 ATOM 46 NH2 ARG 11 -8.497 16.863 59.192 1.00 0.00 ATOM 47 O ARG 11 -3.356 16.135 65.022 1.00 0.00 ATOM 48 C ARG 11 -3.997 17.129 65.360 1.00 0.00 ATOM 49 N HIS 12 -4.917 14.397 68.675 1.00 0.00 ATOM 50 CA HIS 12 -5.936 13.382 68.925 1.00 0.00 ATOM 51 CB HIS 12 -5.291 12.080 69.405 1.00 0.00 ATOM 52 CG HIS 12 -4.717 12.164 70.784 1.00 0.00 ATOM 53 CD2 HIS 12 -5.172 11.813 72.122 1.00 0.00 ATOM 54 ND1 HIS 12 -3.459 12.668 71.038 1.00 0.00 ATOM 55 CE1 HIS 12 -3.223 12.614 72.362 1.00 0.00 ATOM 56 NE2 HIS 12 -4.247 12.101 73.017 1.00 0.00 ATOM 57 O HIS 12 -7.903 13.057 70.211 1.00 0.00 ATOM 58 C HIS 12 -6.939 13.798 69.982 1.00 0.00 ATOM 59 N SER 13 -6.760 14.953 70.636 1.00 0.00 ATOM 60 CA SER 13 -7.752 15.409 71.614 1.00 0.00 ATOM 61 CB SER 13 -7.120 16.394 72.600 1.00 0.00 ATOM 62 OG SER 13 -6.751 17.599 71.953 1.00 0.00 ATOM 63 O SER 13 -9.937 16.343 71.641 1.00 0.00 ATOM 64 C SER 13 -8.932 16.115 70.960 1.00 0.00 ATOM 65 N GLY 14 -8.848 16.482 69.687 1.00 0.00 ATOM 66 CA GLY 14 -9.868 17.274 69.031 1.00 0.00 ATOM 67 O GLY 14 -10.119 19.574 68.369 1.00 0.00 ATOM 68 C GLY 14 -9.422 18.722 68.919 1.00 0.00 ATOM 69 N LYS 15 -8.238 19.018 69.445 1.00 0.00 ATOM 70 CA LYS 15 -7.644 20.338 69.294 1.00 0.00 ATOM 71 CB LYS 15 -6.832 20.706 70.538 1.00 0.00 ATOM 72 CG LYS 15 -7.672 20.900 71.790 1.00 0.00 ATOM 73 CD LYS 15 -6.801 21.226 72.993 1.00 0.00 ATOM 74 CE LYS 15 -7.636 21.379 74.254 1.00 0.00 ATOM 75 NZ LYS 15 -6.796 21.695 75.441 1.00 0.00 ATOM 76 O LYS 15 -5.951 19.414 67.856 1.00 0.00 ATOM 77 C LYS 15 -6.709 20.370 68.079 1.00 0.00 ATOM 78 N VAL 16 -6.794 21.438 67.319 1.00 0.00 ATOM 79 CA VAL 16 -5.932 21.718 66.184 1.00 0.00 ATOM 80 CB VAL 16 -6.744 21.886 64.885 1.00 0.00 ATOM 81 CG1 VAL 16 -5.823 22.221 63.722 1.00 0.00 ATOM 82 CG2 VAL 16 -7.490 20.603 64.555 1.00 0.00 ATOM 83 O VAL 16 -5.759 24.054 66.854 1.00 0.00 ATOM 84 C VAL 16 -5.198 23.010 66.512 1.00 0.00 ATOM 85 N TYR 17 -3.875 22.940 66.394 1.00 0.00 ATOM 86 CA TYR 17 -3.171 24.201 66.613 1.00 0.00 ATOM 87 CB TYR 17 -2.074 24.029 67.666 1.00 0.00 ATOM 88 CG TYR 17 -2.598 23.691 69.043 1.00 0.00 ATOM 89 CD1 TYR 17 -2.705 22.371 69.461 1.00 0.00 ATOM 90 CD2 TYR 17 -2.983 24.695 69.923 1.00 0.00 ATOM 91 CE1 TYR 17 -3.181 22.053 70.720 1.00 0.00 ATOM 92 CE2 TYR 17 -3.461 24.397 71.185 1.00 0.00 ATOM 93 CZ TYR 17 -3.559 23.063 71.578 1.00 0.00 ATOM 94 OH TYR 17 -4.034 22.749 72.831 1.00 0.00 ATOM 95 O TYR 17 -2.328 23.966 64.352 1.00 0.00 ATOM 96 C TYR 17 -2.528 24.681 65.330 1.00 0.00 ATOM 97 N PRO 18 -2.246 25.974 65.336 1.00 0.00 ATOM 98 CA PRO 18 -1.648 26.576 64.154 1.00 0.00 ATOM 99 CB PRO 18 -2.513 27.809 63.889 1.00 0.00 ATOM 100 CG PRO 18 -3.008 28.215 65.236 1.00 0.00 ATOM 101 CD PRO 18 -3.115 26.951 66.040 1.00 0.00 ATOM 102 O PRO 18 0.188 27.276 65.595 1.00 0.00 ATOM 103 C PRO 18 -0.196 26.946 64.450 1.00 0.00 ATOM 104 N ILE 19 0.631 26.860 63.430 1.00 0.00 ATOM 105 CA ILE 19 2.045 27.171 63.509 1.00 0.00 ATOM 106 CB ILE 19 2.908 25.900 63.415 1.00 0.00 ATOM 107 CG1 ILE 19 2.623 24.972 64.599 1.00 0.00 ATOM 108 CG2 ILE 19 4.387 26.257 63.427 1.00 0.00 ATOM 109 CD1 ILE 19 3.229 23.592 64.453 1.00 0.00 ATOM 110 O ILE 19 1.891 27.986 61.247 1.00 0.00 ATOM 111 C ILE 19 2.435 28.105 62.358 1.00 0.00 ATOM 112 N THR 20 3.395 28.986 62.619 1.00 0.00 ATOM 113 CA THR 20 4.041 29.705 61.513 1.00 0.00 ATOM 114 CB THR 20 4.263 31.189 61.859 1.00 0.00 ATOM 115 CG2 THR 20 4.957 31.906 60.710 1.00 0.00 ATOM 116 OG1 THR 20 3.001 31.821 62.104 1.00 0.00 ATOM 117 O THR 20 6.227 28.865 62.161 1.00 0.00 ATOM 118 C THR 20 5.393 29.040 61.246 1.00 0.00 ATOM 119 N LEU 21 5.660 28.612 60.024 1.00 0.00 ATOM 120 CA LEU 21 6.837 27.823 59.646 1.00 0.00 ATOM 121 CB LEU 21 6.485 26.337 59.572 1.00 0.00 ATOM 122 CG LEU 21 6.051 25.676 60.883 1.00 0.00 ATOM 123 CD1 LEU 21 5.494 24.284 60.626 1.00 0.00 ATOM 124 CD2 LEU 21 7.230 25.548 61.835 1.00 0.00 ATOM 125 O LEU 21 6.657 28.928 57.516 1.00 0.00 ATOM 126 C LEU 21 7.367 28.254 58.287 1.00 0.00 ATOM 127 N SER 22 8.597 27.887 57.947 1.00 0.00 ATOM 128 CA SER 22 9.055 27.976 56.563 1.00 0.00 ATOM 129 CB SER 22 10.379 28.738 56.483 1.00 0.00 ATOM 130 OG SER 22 10.223 30.078 56.920 1.00 0.00 ATOM 131 O SER 22 9.629 25.660 56.752 1.00 0.00 ATOM 132 C SER 22 9.267 26.574 55.982 1.00 0.00 ATOM 133 N THR 23 9.052 26.355 54.700 1.00 0.00 ATOM 134 CA THR 23 9.333 25.023 54.118 1.00 0.00 ATOM 135 CB THR 23 9.105 25.013 52.595 1.00 0.00 ATOM 136 CG2 THR 23 7.665 25.382 52.270 1.00 0.00 ATOM 137 OG1 THR 23 9.978 25.963 51.973 1.00 0.00 ATOM 138 O THR 23 11.020 23.330 54.340 1.00 0.00 ATOM 139 C THR 23 10.753 24.541 54.329 1.00 0.00 ATOM 140 N ASP 24 11.727 25.417 54.529 1.00 0.00 ATOM 141 CA ASP 24 13.098 25.037 54.878 1.00 0.00 ATOM 142 CB ASP 24 14.054 26.212 54.657 1.00 0.00 ATOM 143 CG ASP 24 14.283 26.508 53.188 1.00 0.00 ATOM 144 OD1 ASP 24 13.936 25.652 52.348 1.00 0.00 ATOM 145 OD2 ASP 24 14.810 27.598 52.878 1.00 0.00 ATOM 146 O ASP 24 14.365 24.150 56.694 1.00 0.00 ATOM 147 C ASP 24 13.278 24.604 56.318 1.00 0.00 ATOM 148 N ALA 25 12.275 24.729 57.178 1.00 0.00 ATOM 149 CA ALA 25 12.417 24.247 58.562 1.00 0.00 ATOM 150 CB ALA 25 11.234 24.698 59.405 1.00 0.00 ATOM 151 O ALA 25 11.790 22.018 57.906 1.00 0.00 ATOM 152 C ALA 25 12.482 22.731 58.644 1.00 0.00 ATOM 153 N THR 26 13.329 22.196 59.539 1.00 0.00 ATOM 154 CA THR 26 13.391 20.765 59.792 1.00 0.00 ATOM 155 CB THR 26 14.656 20.385 60.584 1.00 0.00 ATOM 156 CG2 THR 26 15.905 20.815 59.831 1.00 0.00 ATOM 157 OG1 THR 26 14.637 21.036 61.861 1.00 0.00 ATOM 158 O THR 26 11.517 20.998 61.338 1.00 0.00 ATOM 159 C THR 26 12.191 20.274 60.600 1.00 0.00 ATOM 160 N SER 27 11.924 18.975 60.448 1.00 0.00 ATOM 161 CA SER 27 10.866 18.361 61.250 1.00 0.00 ATOM 162 CB SER 27 10.736 16.873 60.917 1.00 0.00 ATOM 163 OG SER 27 10.288 16.685 59.586 1.00 0.00 ATOM 164 O SER 27 10.299 18.768 63.563 1.00 0.00 ATOM 165 C SER 27 11.175 18.496 62.731 1.00 0.00 ATOM 166 N ALA 28 12.448 18.351 63.093 1.00 0.00 ATOM 167 CA ALA 28 12.890 18.615 64.452 1.00 0.00 ATOM 168 CB ALA 28 14.404 18.506 64.547 1.00 0.00 ATOM 169 O ALA 28 11.968 20.159 66.037 1.00 0.00 ATOM 170 C ALA 28 12.506 20.007 64.941 1.00 0.00 ATOM 171 N ASP 29 12.776 21.034 64.143 1.00 0.00 ATOM 172 CA ASP 29 12.362 22.389 64.512 1.00 0.00 ATOM 173 CB ASP 29 12.806 23.393 63.447 1.00 0.00 ATOM 174 CG ASP 29 14.301 23.643 63.467 1.00 0.00 ATOM 175 OD1 ASP 29 14.958 23.230 64.444 1.00 0.00 ATOM 176 OD2 ASP 29 14.814 24.252 62.505 1.00 0.00 ATOM 177 O ASP 29 10.333 23.237 65.528 1.00 0.00 ATOM 178 C ASP 29 10.855 22.517 64.658 1.00 0.00 ATOM 179 N LEU 30 10.070 21.854 63.800 1.00 0.00 ATOM 180 CA LEU 30 8.611 21.884 63.946 1.00 0.00 ATOM 181 CB LEU 30 7.943 21.065 62.839 1.00 0.00 ATOM 182 CG LEU 30 6.414 21.021 62.857 1.00 0.00 ATOM 183 CD1 LEU 30 5.834 22.417 62.691 1.00 0.00 ATOM 184 CD2 LEU 30 5.889 20.150 61.727 1.00 0.00 ATOM 185 O LEU 30 7.282 21.855 65.943 1.00 0.00 ATOM 186 C LEU 30 8.183 21.302 65.293 1.00 0.00 ATOM 187 N LYS 31 8.782 20.195 65.746 1.00 0.00 ATOM 188 CA LYS 31 8.456 19.602 67.053 1.00 0.00 ATOM 189 CB LYS 31 9.220 18.292 67.251 1.00 0.00 ATOM 190 CG LYS 31 8.739 17.154 66.367 1.00 0.00 ATOM 191 CD LYS 31 9.537 15.884 66.617 1.00 0.00 ATOM 192 CE LYS 31 9.072 14.752 65.714 1.00 0.00 ATOM 193 NZ LYS 31 9.868 13.512 65.926 1.00 0.00 ATOM 194 O LYS 31 8.091 20.597 69.193 1.00 0.00 ATOM 195 C LYS 31 8.826 20.538 68.184 1.00 0.00 ATOM 196 N SER 32 9.911 21.280 68.030 1.00 0.00 ATOM 197 CA SER 32 10.249 22.294 69.036 1.00 0.00 ATOM 198 CB SER 32 11.588 22.955 68.703 1.00 0.00 ATOM 199 OG SER 32 12.654 22.026 68.803 1.00 0.00 ATOM 200 O SER 32 8.756 23.833 70.160 1.00 0.00 ATOM 201 C SER 32 9.179 23.380 69.089 1.00 0.00 ATOM 202 N LYS 33 8.665 23.833 67.943 1.00 0.00 ATOM 203 CA LYS 33 7.595 24.815 67.933 1.00 0.00 ATOM 204 CB LYS 33 7.244 25.209 66.496 1.00 0.00 ATOM 205 CG LYS 33 8.317 26.026 65.796 1.00 0.00 ATOM 206 CD LYS 33 8.475 27.395 66.438 1.00 0.00 ATOM 207 CE LYS 33 9.503 28.237 65.699 1.00 0.00 ATOM 208 NZ LYS 33 9.680 29.574 66.328 1.00 0.00 ATOM 209 O LYS 33 5.576 25.039 69.220 1.00 0.00 ATOM 210 C LYS 33 6.328 24.281 68.592 1.00 0.00 ATOM 211 N ALA 34 6.098 22.970 68.435 1.00 0.00 ATOM 212 CA ALA 34 4.911 22.402 69.073 1.00 0.00 ATOM 213 CB ALA 34 4.655 20.993 68.559 1.00 0.00 ATOM 214 O ALA 34 4.230 22.645 71.365 1.00 0.00 ATOM 215 C ALA 34 5.153 22.364 70.579 1.00 0.00 ATOM 216 N GLU 35 6.376 22.054 71.013 1.00 0.00 ATOM 217 CA GLU 35 6.605 22.083 72.458 1.00 0.00 ATOM 218 CB GLU 35 8.023 21.607 72.785 1.00 0.00 ATOM 219 CG GLU 35 8.327 21.547 74.273 1.00 0.00 ATOM 220 CD GLU 35 9.719 21.017 74.561 1.00 0.00 ATOM 221 OE1 GLU 35 10.437 20.679 73.596 1.00 0.00 ATOM 222 OE2 GLU 35 10.091 20.938 75.750 1.00 0.00 ATOM 223 O GLU 35 5.898 23.677 74.118 1.00 0.00 ATOM 224 C GLU 35 6.441 23.483 73.012 1.00 0.00 ATOM 225 N GLU 36 6.871 24.502 72.294 1.00 0.00 ATOM 226 CA GLU 36 6.720 25.894 72.665 1.00 0.00 ATOM 227 CB GLU 36 7.327 26.803 71.595 1.00 0.00 ATOM 228 CG GLU 36 8.846 26.766 71.536 1.00 0.00 ATOM 229 CD GLU 36 9.406 27.603 70.405 1.00 0.00 ATOM 230 OE1 GLU 36 8.606 28.157 69.624 1.00 0.00 ATOM 231 OE2 GLU 36 10.647 27.706 70.300 1.00 0.00 ATOM 232 O GLU 36 5.017 27.244 73.666 1.00 0.00 ATOM 233 C GLU 36 5.290 26.363 72.846 1.00 0.00 ATOM 234 N LEU 37 4.377 25.825 72.068 1.00 0.00 ATOM 235 CA LEU 37 2.996 26.294 72.095 1.00 0.00 ATOM 236 CB LEU 37 2.393 26.264 70.689 1.00 0.00 ATOM 237 CG LEU 37 3.074 27.147 69.641 1.00 0.00 ATOM 238 CD1 LEU 37 2.439 26.944 68.273 1.00 0.00 ATOM 239 CD2 LEU 37 2.948 28.617 70.012 1.00 0.00 ATOM 240 O LEU 37 1.211 25.997 73.628 1.00 0.00 ATOM 241 C LEU 37 2.111 25.443 72.985 1.00 0.00 ATOM 242 N THR 38 2.345 24.137 73.057 1.00 0.00 ATOM 243 CA THR 38 1.485 23.197 73.748 1.00 0.00 ATOM 244 CB THR 38 0.984 22.089 72.803 1.00 0.00 ATOM 245 CG2 THR 38 0.218 22.691 71.635 1.00 0.00 ATOM 246 OG1 THR 38 2.102 21.351 72.293 1.00 0.00 ATOM 247 O THR 38 1.480 21.863 75.727 1.00 0.00 ATOM 248 C THR 38 2.161 22.490 74.909 1.00 0.00 ATOM 249 N GLN 39 3.490 22.551 74.982 1.00 0.00 ATOM 250 CA GLN 39 4.201 21.950 76.097 1.00 0.00 ATOM 251 CB GLN 39 3.352 22.014 77.369 1.00 0.00 ATOM 252 CG GLN 39 3.078 23.425 77.862 1.00 0.00 ATOM 253 CD GLN 39 2.201 23.450 79.099 1.00 0.00 ATOM 254 OE1 GLN 39 1.824 22.403 79.625 1.00 0.00 ATOM 255 NE2 GLN 39 1.873 24.649 79.566 1.00 0.00 ATOM 256 O GLN 39 5.164 19.906 76.905 1.00 0.00 ATOM 257 C GLN 39 4.592 20.493 75.961 1.00 0.00 ATOM 258 N VAL 40 4.313 19.842 74.840 1.00 0.00 ATOM 259 CA VAL 40 4.576 18.425 74.605 1.00 0.00 ATOM 260 CB VAL 40 3.753 17.886 73.419 1.00 0.00 ATOM 261 CG1 VAL 40 4.098 16.432 73.150 1.00 0.00 ATOM 262 CG2 VAL 40 2.265 17.982 73.718 1.00 0.00 ATOM 263 O VAL 40 6.551 18.719 73.315 1.00 0.00 ATOM 264 C VAL 40 6.029 18.149 74.289 1.00 0.00 ATOM 265 N PRO 41 6.759 17.314 75.023 1.00 0.00 ATOM 266 CA PRO 41 8.157 17.015 74.658 1.00 0.00 ATOM 267 CB PRO 41 8.603 15.995 75.708 1.00 0.00 ATOM 268 CG PRO 41 7.716 16.254 76.881 1.00 0.00 ATOM 269 CD PRO 41 6.371 16.612 76.315 1.00 0.00 ATOM 270 O PRO 41 7.516 15.558 72.884 1.00 0.00 ATOM 271 C PRO 41 8.318 16.436 73.261 1.00 0.00 ATOM 272 N SER 42 9.293 16.892 72.480 1.00 0.00 ATOM 273 CA SER 42 9.529 16.379 71.124 1.00 0.00 ATOM 274 CB SER 42 10.832 16.943 70.555 1.00 0.00 ATOM 275 OG SER 42 10.743 18.345 70.372 1.00 0.00 ATOM 276 O SER 42 9.133 14.260 70.089 1.00 0.00 ATOM 277 C SER 42 9.645 14.876 71.024 1.00 0.00 ATOM 278 N ALA 43 10.283 14.197 71.982 1.00 0.00 ATOM 279 CA ALA 43 10.452 12.758 71.818 1.00 0.00 ATOM 280 CB ALA 43 11.406 12.212 72.870 1.00 0.00 ATOM 281 O ALA 43 9.082 10.791 71.687 1.00 0.00 ATOM 282 C ALA 43 9.137 11.992 71.954 1.00 0.00 ATOM 283 N ARG 44 8.043 12.651 72.361 1.00 0.00 ATOM 284 CA ARG 44 6.736 12.014 72.411 1.00 0.00 ATOM 285 CB ARG 44 5.905 12.585 73.561 1.00 0.00 ATOM 286 CG ARG 44 6.465 12.283 74.941 1.00 0.00 ATOM 287 CD ARG 44 5.610 12.906 76.033 1.00 0.00 ATOM 288 NE ARG 44 6.156 12.658 77.365 1.00 0.00 ATOM 289 CZ ARG 44 5.702 13.227 78.476 1.00 0.00 ATOM 290 NH1 ARG 44 6.262 12.941 79.645 1.00 0.00 ATOM 291 NH2 ARG 44 4.688 14.081 78.418 1.00 0.00 ATOM 292 O ARG 44 4.874 11.661 70.908 1.00 0.00 ATOM 293 C ARG 44 5.953 12.227 71.122 1.00 0.00 ATOM 294 N GLN 45 6.470 13.062 70.232 1.00 0.00 ATOM 295 CA GLN 45 5.671 13.475 69.073 1.00 0.00 ATOM 296 CB GLN 45 5.979 14.925 68.700 1.00 0.00 ATOM 297 CG GLN 45 5.625 15.933 69.781 1.00 0.00 ATOM 298 CD GLN 45 6.035 17.347 69.417 1.00 0.00 ATOM 299 OE1 GLN 45 6.447 17.612 68.287 1.00 0.00 ATOM 300 NE2 GLN 45 5.922 18.259 70.374 1.00 0.00 ATOM 301 O GLN 45 7.089 12.547 67.396 1.00 0.00 ATOM 302 C GLN 45 5.934 12.628 67.831 1.00 0.00 ATOM 303 N LYS 46 4.844 12.066 67.308 1.00 0.00 ATOM 304 CA LYS 46 4.897 11.410 66.001 1.00 0.00 ATOM 305 CB LYS 46 4.327 9.994 66.089 1.00 0.00 ATOM 306 CG LYS 46 4.411 9.208 64.790 1.00 0.00 ATOM 307 CD LYS 46 3.795 7.826 64.939 1.00 0.00 ATOM 308 CE LYS 46 3.875 7.044 63.638 1.00 0.00 ATOM 309 NZ LYS 46 3.301 5.676 63.776 1.00 0.00 ATOM 310 O LYS 46 2.866 12.460 65.293 1.00 0.00 ATOM 311 C LYS 46 4.059 12.263 65.050 1.00 0.00 ATOM 312 N TYR 47 4.653 12.778 63.994 1.00 0.00 ATOM 313 CA TYR 47 3.961 13.621 63.010 1.00 0.00 ATOM 314 CB TYR 47 4.793 14.864 62.690 1.00 0.00 ATOM 315 CG TYR 47 4.180 15.754 61.631 1.00 0.00 ATOM 316 CD1 TYR 47 3.117 16.594 61.935 1.00 0.00 ATOM 317 CD2 TYR 47 4.670 15.752 60.330 1.00 0.00 ATOM 318 CE1 TYR 47 2.552 17.410 60.974 1.00 0.00 ATOM 319 CE2 TYR 47 4.116 16.561 59.357 1.00 0.00 ATOM 320 CZ TYR 47 3.050 17.393 59.689 1.00 0.00 ATOM 321 OH TYR 47 2.488 18.206 58.731 1.00 0.00 ATOM 322 O TYR 47 4.639 12.161 61.208 1.00 0.00 ATOM 323 C TYR 47 3.738 12.835 61.719 1.00 0.00 ATOM 324 N MET 48 2.516 12.934 61.210 1.00 0.00 ATOM 325 CA MET 48 2.145 12.200 60.004 1.00 0.00 ATOM 326 CB MET 48 1.073 11.155 60.321 1.00 0.00 ATOM 327 CG MET 48 1.534 10.061 61.271 1.00 0.00 ATOM 328 SD MET 48 0.248 8.845 61.610 1.00 0.00 ATOM 329 CE MET 48 0.151 8.006 60.031 1.00 0.00 ATOM 330 O MET 48 0.763 13.983 59.274 1.00 0.00 ATOM 331 C MET 48 1.589 13.134 58.937 1.00 0.00 ATOM 332 N VAL 49 2.000 12.951 57.691 1.00 0.00 ATOM 333 CA VAL 49 1.443 13.713 56.564 1.00 0.00 ATOM 334 CB VAL 49 2.304 14.947 56.235 1.00 0.00 ATOM 335 CG1 VAL 49 3.717 14.526 55.858 1.00 0.00 ATOM 336 CG2 VAL 49 1.706 15.718 55.068 1.00 0.00 ATOM 337 O VAL 49 2.400 12.175 55.034 1.00 0.00 ATOM 338 C VAL 49 1.387 12.823 55.335 1.00 0.00 ATOM 339 N LYS 50 0.272 12.811 54.632 1.00 0.00 ATOM 340 CA LYS 50 0.138 12.046 53.392 1.00 0.00 ATOM 341 CB LYS 50 1.047 12.622 52.305 1.00 0.00 ATOM 342 CG LYS 50 0.736 14.064 51.936 1.00 0.00 ATOM 343 CD LYS 50 1.675 14.573 50.854 1.00 0.00 ATOM 344 CE LYS 50 1.410 16.034 50.536 1.00 0.00 ATOM 345 NZ LYS 50 2.397 16.578 49.561 1.00 0.00 ATOM 346 O LYS 50 1.229 9.952 52.902 1.00 0.00 ATOM 347 C LYS 50 0.537 10.598 53.682 1.00 0.00 ATOM 348 N GLY 51 0.076 10.098 54.834 1.00 0.00 ATOM 349 CA GLY 51 0.308 8.713 55.183 1.00 0.00 ATOM 350 O GLY 51 1.980 7.153 55.720 1.00 0.00 ATOM 351 C GLY 51 1.743 8.351 55.547 1.00 0.00 ATOM 352 N GLY 52 2.631 9.313 55.669 1.00 0.00 ATOM 353 CA GLY 52 4.052 9.171 55.933 1.00 0.00 ATOM 354 O GLY 52 3.991 10.745 57.714 1.00 0.00 ATOM 355 C GLY 52 4.427 9.660 57.326 1.00 0.00 ATOM 359 N GLU 56 12.863 13.462 61.697 1.00 0.00 ATOM 360 CA GLU 56 13.378 14.700 62.279 1.00 0.00 ATOM 361 CB GLU 56 14.108 14.413 63.592 1.00 0.00 ATOM 362 CG GLU 56 13.193 14.003 64.734 1.00 0.00 ATOM 363 CD GLU 56 13.960 13.606 65.981 1.00 0.00 ATOM 364 OE1 GLU 56 15.208 13.581 65.929 1.00 0.00 ATOM 365 OE2 GLU 56 13.312 13.320 67.010 1.00 0.00 ATOM 366 O GLU 56 14.336 16.744 61.481 1.00 0.00 ATOM 367 C GLU 56 14.369 15.499 61.447 1.00 0.00 ATOM 368 N GLU 57 15.275 14.856 60.706 1.00 0.00 ATOM 369 CA GLU 57 16.322 15.510 59.954 1.00 0.00 ATOM 370 CB GLU 57 17.479 14.542 59.696 1.00 0.00 ATOM 371 CG GLU 57 18.234 14.128 60.949 1.00 0.00 ATOM 372 CD GLU 57 19.327 13.118 60.663 1.00 0.00 ATOM 373 OE1 GLU 57 19.479 12.723 59.488 1.00 0.00 ATOM 374 OE2 GLU 57 20.032 12.721 61.615 1.00 0.00 ATOM 375 O GLU 57 16.723 16.823 57.969 1.00 0.00 ATOM 376 C GLU 57 15.977 16.056 58.595 1.00 0.00 ATOM 377 N SER 58 14.824 15.710 58.056 1.00 0.00 ATOM 378 CA SER 58 14.293 16.217 56.808 1.00 0.00 ATOM 379 CB SER 58 13.286 15.231 56.213 1.00 0.00 ATOM 380 OG SER 58 12.124 15.141 57.018 1.00 0.00 ATOM 381 O SER 58 13.337 17.914 58.162 1.00 0.00 ATOM 382 C SER 58 13.585 17.550 57.016 1.00 0.00 ATOM 383 N ILE 59 13.265 18.228 55.920 1.00 0.00 ATOM 384 CA ILE 59 12.539 19.493 56.000 1.00 0.00 ATOM 385 CB ILE 59 13.191 20.575 55.117 1.00 0.00 ATOM 386 CG1 ILE 59 13.192 20.136 53.651 1.00 0.00 ATOM 387 CG2 ILE 59 14.628 20.819 55.548 1.00 0.00 ATOM 388 CD1 ILE 59 13.631 21.219 52.690 1.00 0.00 ATOM 389 O ILE 59 10.735 18.381 54.843 1.00 0.00 ATOM 390 C ILE 59 11.099 19.331 55.539 1.00 0.00 ATOM 391 N LYS 60 10.255 20.316 55.879 1.00 0.00 ATOM 392 CA LYS 60 8.898 20.308 55.350 1.00 0.00 ATOM 393 CB LYS 60 8.165 21.592 55.741 1.00 0.00 ATOM 394 CG LYS 60 7.803 21.676 57.215 1.00 0.00 ATOM 395 CD LYS 60 7.045 22.958 57.525 1.00 0.00 ATOM 396 CE LYS 60 6.795 23.104 59.017 1.00 0.00 ATOM 397 NZ LYS 60 5.858 22.065 59.528 1.00 0.00 ATOM 398 O LYS 60 8.078 19.500 53.214 1.00 0.00 ATOM 399 C LYS 60 8.883 20.209 53.822 1.00 0.00 ATOM 400 N ILE 61 9.796 20.939 53.178 1.00 0.00 ATOM 401 CA ILE 61 9.850 20.931 51.711 1.00 0.00 ATOM 402 CB ILE 61 10.952 21.868 51.182 1.00 0.00 ATOM 403 CG1 ILE 61 10.761 22.123 49.685 1.00 0.00 ATOM 404 CG2 ILE 61 12.325 21.247 51.394 1.00 0.00 ATOM 405 CD1 ILE 61 11.611 23.251 49.145 1.00 0.00 ATOM 406 O ILE 61 9.614 19.251 50.045 1.00 0.00 ATOM 407 C ILE 61 10.138 19.545 51.132 1.00 0.00 ATOM 408 N TYR 62 10.946 18.754 51.818 1.00 0.00 ATOM 409 CA TYR 62 11.291 17.398 51.366 1.00 0.00 ATOM 410 CB TYR 62 12.193 16.705 52.389 1.00 0.00 ATOM 411 CG TYR 62 12.630 15.317 51.980 1.00 0.00 ATOM 412 CD1 TYR 62 13.612 15.134 51.016 1.00 0.00 ATOM 413 CD2 TYR 62 12.057 14.192 52.562 1.00 0.00 ATOM 414 CE1 TYR 62 14.017 13.868 50.636 1.00 0.00 ATOM 415 CE2 TYR 62 12.449 12.919 52.194 1.00 0.00 ATOM 416 CZ TYR 62 13.438 12.764 51.223 1.00 0.00 ATOM 417 OH TYR 62 13.839 11.504 50.846 1.00 0.00 ATOM 418 O TYR 62 10.015 15.671 50.343 1.00 0.00 ATOM 419 C TYR 62 10.011 16.574 51.195 1.00 0.00 ATOM 420 N PRO 63 8.996 16.884 51.988 1.00 0.00 ATOM 421 CA PRO 63 7.724 16.201 52.007 1.00 0.00 ATOM 422 CB PRO 63 7.348 16.159 53.490 1.00 0.00 ATOM 423 CG PRO 63 7.834 17.461 54.035 1.00 0.00 ATOM 424 CD PRO 63 9.127 17.752 53.327 1.00 0.00 ATOM 425 O PRO 63 5.480 16.459 51.185 1.00 0.00 ATOM 426 C PRO 63 6.634 16.920 51.196 1.00 0.00 ATOM 427 N LEU 64 7.004 18.005 50.533 1.00 0.00 ATOM 428 CA LEU 64 6.056 18.748 49.711 1.00 0.00 ATOM 429 CB LEU 64 5.506 17.861 48.594 1.00 0.00 ATOM 430 CG LEU 64 6.535 17.262 47.633 1.00 0.00 ATOM 431 CD1 LEU 64 5.858 16.359 46.613 1.00 0.00 ATOM 432 CD2 LEU 64 7.270 18.361 46.880 1.00 0.00 ATOM 433 O LEU 64 3.737 19.270 50.098 1.00 0.00 ATOM 434 C LEU 64 4.885 19.244 50.543 1.00 0.00 ATOM 435 N ILE 65 5.160 19.659 51.777 1.00 0.00 ATOM 436 CA ILE 65 4.147 20.272 52.632 1.00 0.00 ATOM 437 CB ILE 65 4.503 20.125 54.122 1.00 0.00 ATOM 438 CG1 ILE 65 4.576 18.646 54.510 1.00 0.00 ATOM 439 CG2 ILE 65 3.450 20.798 54.991 1.00 0.00 ATOM 440 CD1 ILE 65 5.138 18.405 55.894 1.00 0.00 ATOM 441 O ILE 65 5.018 22.496 52.498 1.00 0.00 ATOM 442 C ILE 65 4.044 21.762 52.299 1.00 0.00 ATOM 443 N LYS 66 2.891 22.139 51.753 1.00 0.00 ATOM 444 CA LYS 66 2.597 23.491 51.285 1.00 0.00 ATOM 445 CB LYS 66 1.793 23.445 49.985 1.00 0.00 ATOM 446 CG LYS 66 2.508 22.752 48.837 1.00 0.00 ATOM 447 CD LYS 66 1.717 22.868 47.544 1.00 0.00 ATOM 448 CE LYS 66 2.463 22.235 46.381 1.00 0.00 ATOM 449 NZ LYS 66 1.701 22.341 45.107 1.00 0.00 ATOM 450 O LYS 66 1.340 23.770 53.333 1.00 0.00 ATOM 451 C LYS 66 1.784 24.287 52.301 1.00 0.00 ATOM 452 N PRO 67 1.548 25.588 52.032 1.00 0.00 ATOM 453 CA PRO 67 0.799 26.425 52.949 1.00 0.00 ATOM 454 CB PRO 67 0.705 27.772 52.229 1.00 0.00 ATOM 455 CG PRO 67 1.878 27.784 51.308 1.00 0.00 ATOM 456 CD PRO 67 2.036 26.375 50.813 1.00 0.00 ATOM 457 O PRO 67 -1.243 25.293 52.351 1.00 0.00 ATOM 458 C PRO 67 -0.585 25.844 53.225 1.00 0.00 ATOM 459 N GLY 68 -0.987 25.990 54.497 1.00 0.00 ATOM 460 CA GLY 68 -2.326 25.646 54.971 1.00 0.00 ATOM 461 O GLY 68 -3.694 23.661 55.172 1.00 0.00 ATOM 462 C GLY 68 -2.562 24.142 55.009 1.00 0.00 ATOM 463 N SER 69 -1.505 23.341 54.906 1.00 0.00 ATOM 464 CA SER 69 -1.560 21.902 55.094 1.00 0.00 ATOM 465 CB SER 69 -0.235 21.257 54.681 1.00 0.00 ATOM 466 OG SER 69 0.035 21.482 53.308 1.00 0.00 ATOM 467 O SER 69 -1.553 22.363 57.436 1.00 0.00 ATOM 468 C SER 69 -1.824 21.541 56.556 1.00 0.00 ATOM 472 N LEU 73 -0.754 14.803 64.654 1.00 0.00 ATOM 473 CA LEU 73 0.155 14.588 65.782 1.00 0.00 ATOM 474 CB LEU 73 0.289 15.866 66.613 1.00 0.00 ATOM 475 CG LEU 73 1.288 15.821 67.770 1.00 0.00 ATOM 476 CD1 LEU 73 2.705 15.635 67.250 1.00 0.00 ATOM 477 CD2 LEU 73 1.242 17.113 68.571 1.00 0.00 ATOM 478 O LEU 73 -1.488 13.610 67.237 1.00 0.00 ATOM 479 C LEU 73 -0.391 13.480 66.668 1.00 0.00 ATOM 480 N LEU 74 0.357 12.391 66.784 1.00 0.00 ATOM 481 CA LEU 74 0.039 11.257 67.656 1.00 0.00 ATOM 482 CB LEU 74 0.018 9.954 66.856 1.00 0.00 ATOM 483 CG LEU 74 -0.920 9.916 65.647 1.00 0.00 ATOM 484 CD1 LEU 74 -0.763 8.609 64.886 1.00 0.00 ATOM 485 CD2 LEU 74 -2.371 10.038 66.089 1.00 0.00 ATOM 486 O LEU 74 2.307 11.331 68.445 1.00 0.00 ATOM 487 C LEU 74 1.110 11.185 68.732 1.00 0.00 TER END