PFRMAT TS TARGET T0240 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 results from sidechain replacement on our top template METHOD (1ihrA), which represents the dimeric solution. METHOD METHOD Sidechain optimization was done wtih SCWRL. METHOD The alignment was done with a 3-track HMM: METHOD T0240-1ihrA-t2k-local-str2+CB_burial_14_7-0.4+0.4-adpstyle5 REMARK 6 REMARK 6 T0240 model 4 Fri Aug 20 11:53:56 2004 MODEL 4 PARENT 1ihr_A ATOM 2 N ARG 22 11.951 2.874 17.270 1.00 0.00 ATOM 3 CA ARG 22 10.518 2.623 17.564 1.00 0.00 ATOM 4 CB ARG 22 10.349 1.304 18.321 1.00 0.00 ATOM 5 CG ARG 22 8.902 0.905 18.556 1.00 0.00 ATOM 6 CD ARG 22 8.807 -0.413 19.307 1.00 0.00 ATOM 7 NE ARG 22 9.391 -1.518 18.549 1.00 0.00 ATOM 8 CZ ARG 22 8.757 -2.178 17.586 1.00 0.00 ATOM 9 NH1 ARG 22 9.367 -3.169 16.950 1.00 0.00 ATOM 10 NH2 ARG 22 7.516 -1.846 17.259 1.00 0.00 ATOM 11 O ARG 22 10.632 4.070 19.426 1.00 0.00 ATOM 12 C ARG 22 10.017 3.765 18.409 1.00 0.00 ATOM 13 N ILE 23 8.926 4.384 17.953 1.00 0.00 ATOM 14 CA ILE 23 8.341 5.476 18.729 1.00 0.00 ATOM 15 CB ILE 23 8.440 6.818 17.979 1.00 0.00 ATOM 16 CG1 ILE 23 9.906 7.181 17.729 1.00 0.00 ATOM 17 CG2 ILE 23 7.800 7.931 18.792 1.00 0.00 ATOM 18 CD1 ILE 23 10.091 8.364 16.803 1.00 0.00 ATOM 19 O ILE 23 6.218 4.669 18.029 1.00 0.00 ATOM 20 C ILE 23 6.890 5.108 18.948 1.00 0.00 ATOM 21 N GLU 24 6.412 5.286 20.158 1.00 0.00 ATOM 22 CA GLU 24 4.979 5.096 20.372 1.00 0.00 ATOM 23 CB GLU 24 4.734 4.033 21.445 1.00 0.00 ATOM 24 CG GLU 24 5.175 2.634 21.046 1.00 0.00 ATOM 25 CD GLU 24 4.863 1.601 22.109 1.00 0.00 ATOM 26 OE1 GLU 24 4.318 1.980 23.167 1.00 0.00 ATOM 27 OE2 GLU 24 5.165 0.409 21.886 1.00 0.00 ATOM 28 O GLU 24 4.970 7.193 21.571 1.00 0.00 ATOM 29 C GLU 24 4.369 6.417 20.822 1.00 0.00 ATOM 30 N GLY 25 3.168 6.673 20.349 1.00 0.00 ATOM 31 CA GLY 25 2.547 7.949 20.736 1.00 0.00 ATOM 32 O GLY 25 0.477 7.005 19.955 1.00 0.00 ATOM 33 C GLY 25 1.062 7.984 20.427 1.00 0.00 ATOM 34 N GLN 26 0.397 9.108 20.674 1.00 0.00 ATOM 35 CA GLN 26 -1.004 9.320 20.417 1.00 0.00 ATOM 36 CB GLN 26 -1.824 9.086 21.687 1.00 0.00 ATOM 37 CG GLN 26 -1.782 7.656 22.198 1.00 0.00 ATOM 38 CD GLN 26 -2.648 7.450 23.425 1.00 0.00 ATOM 39 OE1 GLN 26 -3.341 8.367 23.868 1.00 0.00 ATOM 40 NE2 GLN 26 -2.612 6.243 23.978 1.00 0.00 ATOM 41 O GLN 26 -0.434 11.617 20.398 1.00 0.00 ATOM 42 C GLN 26 -1.205 10.752 19.944 1.00 0.00 ATOM 43 N VAL 27 -2.205 10.965 19.104 1.00 0.00 ATOM 44 CA VAL 27 -2.481 12.364 18.754 1.00 0.00 ATOM 45 CB VAL 27 -1.781 12.766 17.443 1.00 0.00 ATOM 46 CG1 VAL 27 -2.090 14.216 17.097 1.00 0.00 ATOM 47 CG2 VAL 27 -0.273 12.616 17.576 1.00 0.00 ATOM 48 O VAL 27 -4.627 11.631 17.971 1.00 0.00 ATOM 49 C VAL 27 -3.986 12.485 18.595 1.00 0.00 ATOM 50 N LYS 28 -4.578 13.510 19.179 1.00 0.00 ATOM 51 CA LYS 28 -5.996 13.741 19.033 1.00 0.00 ATOM 52 CB LYS 28 -6.571 14.365 20.307 1.00 0.00 ATOM 53 CG LYS 28 -6.542 13.447 21.517 1.00 0.00 ATOM 54 CD LYS 28 -7.093 14.142 22.750 1.00 0.00 ATOM 55 CE LYS 28 -7.026 13.238 23.971 1.00 0.00 ATOM 56 NZ LYS 28 -7.557 13.908 25.189 1.00 0.00 ATOM 57 O LYS 28 -5.473 15.642 17.632 1.00 0.00 ATOM 58 C LYS 28 -6.237 14.689 17.861 1.00 0.00 ATOM 59 N VAL 29 -7.293 14.400 17.125 1.00 0.00 ATOM 60 CA VAL 29 -7.706 15.255 16.025 1.00 0.00 ATOM 61 CB VAL 29 -7.424 14.597 14.661 1.00 0.00 ATOM 62 CG1 VAL 29 -5.930 14.379 14.474 1.00 0.00 ATOM 63 CG2 VAL 29 -8.123 13.251 14.565 1.00 0.00 ATOM 64 O VAL 29 -9.968 14.722 16.612 1.00 0.00 ATOM 65 C VAL 29 -9.198 15.545 16.102 1.00 0.00 ATOM 66 N LYS 30 -9.577 16.699 15.576 1.00 0.00 ATOM 67 CA LYS 30 -10.962 17.154 15.607 1.00 0.00 ATOM 68 CB LYS 30 -11.106 18.371 16.522 1.00 0.00 ATOM 69 CG LYS 30 -12.539 18.841 16.709 1.00 0.00 ATOM 70 CD LYS 30 -12.618 20.003 17.685 1.00 0.00 ATOM 71 CE LYS 30 -14.051 20.470 17.876 1.00 0.00 ATOM 72 NZ LYS 30 -14.152 21.559 18.886 1.00 0.00 ATOM 73 O LYS 30 -10.536 18.191 13.496 1.00 0.00 ATOM 74 C LYS 30 -11.332 17.520 14.175 1.00 0.00 ATOM 75 N PHE 31 -12.496 17.092 13.727 1.00 0.00 ATOM 76 CA PHE 31 -12.913 17.261 12.334 1.00 0.00 ATOM 77 CB PHE 31 -12.291 16.177 11.452 1.00 0.00 ATOM 78 CG PHE 31 -12.704 14.781 11.825 1.00 0.00 ATOM 79 CD1 PHE 31 -13.794 14.181 11.221 1.00 0.00 ATOM 80 CD2 PHE 31 -12.001 14.069 12.783 1.00 0.00 ATOM 81 CE1 PHE 31 -14.174 12.898 11.565 1.00 0.00 ATOM 82 CE2 PHE 31 -12.380 12.785 13.126 1.00 0.00 ATOM 83 CZ PHE 31 -13.462 12.200 12.521 1.00 0.00 ATOM 84 O PHE 31 -15.125 16.797 13.143 1.00 0.00 ATOM 85 C PHE 31 -14.424 17.170 12.207 1.00 0.00 ATOM 86 N ASP 32 -14.953 17.501 11.028 1.00 0.00 ATOM 87 CA ASP 32 -16.341 17.305 10.700 1.00 0.00 ATOM 88 CB ASP 32 -16.910 18.550 10.016 1.00 0.00 ATOM 89 CG ASP 32 -16.932 19.759 10.929 1.00 0.00 ATOM 90 OD1 ASP 32 -17.394 19.624 12.082 1.00 0.00 ATOM 91 OD2 ASP 32 -16.486 20.841 10.494 1.00 0.00 ATOM 92 O ASP 32 -15.533 15.759 9.049 1.00 0.00 ATOM 93 C ASP 32 -16.483 16.108 9.750 1.00 0.00 ATOM 94 N VAL 33 -17.648 15.514 9.720 1.00 0.00 ATOM 95 CA VAL 33 -17.939 14.485 8.725 1.00 0.00 ATOM 96 CB VAL 33 -18.411 13.178 9.386 1.00 0.00 ATOM 97 CG1 VAL 33 -18.756 12.139 8.330 1.00 0.00 ATOM 98 CG2 VAL 33 -17.322 12.608 10.283 1.00 0.00 ATOM 99 O VAL 33 -20.085 15.509 8.274 1.00 0.00 ATOM 100 C VAL 33 -19.041 15.031 7.823 1.00 0.00 ATOM 101 N THR 34 -18.806 14.958 6.520 1.00 0.00 ATOM 102 CA THR 34 -19.780 15.543 5.604 1.00 0.00 ATOM 103 CB THR 34 -19.106 16.056 4.317 1.00 0.00 ATOM 104 CG2 THR 34 -18.013 17.059 4.653 1.00 0.00 ATOM 105 OG1 THR 34 -18.525 14.956 3.607 1.00 0.00 ATOM 106 O THR 34 -20.675 13.333 5.559 1.00 0.00 ATOM 107 C THR 34 -20.815 14.512 5.211 1.00 0.00 ATOM 108 N PRO 35 -21.878 14.894 4.525 1.00 0.00 ATOM 109 CA PRO 35 -22.878 13.920 4.056 1.00 0.00 ATOM 110 CB PRO 35 -23.797 14.741 3.149 1.00 0.00 ATOM 111 CG PRO 35 -23.713 16.129 3.689 1.00 0.00 ATOM 112 CD PRO 35 -22.282 16.328 4.105 1.00 0.00 ATOM 113 O PRO 35 -22.880 11.625 3.306 1.00 0.00 ATOM 114 C PRO 35 -22.334 12.737 3.283 1.00 0.00 ATOM 115 N ASP 36 -21.239 12.879 2.546 1.00 0.00 ATOM 116 CA ASP 36 -20.712 11.717 1.832 1.00 0.00 ATOM 117 CB ASP 36 -19.876 12.160 0.629 1.00 0.00 ATOM 118 CG ASP 36 -20.724 12.734 -0.489 1.00 0.00 ATOM 119 OD1 ASP 36 -21.955 12.536 -0.462 1.00 0.00 ATOM 120 OD2 ASP 36 -20.153 13.384 -1.391 1.00 0.00 ATOM 121 O ASP 36 -19.291 9.835 2.219 1.00 0.00 ATOM 122 C ASP 36 -19.820 10.842 2.699 1.00 0.00 ATOM 123 N GLY 37 -19.629 11.206 3.948 1.00 0.00 ATOM 124 CA GLY 37 -18.932 10.371 4.924 1.00 0.00 ATOM 125 O GLY 37 -16.674 9.960 5.521 1.00 0.00 ATOM 126 C GLY 37 -17.445 10.686 4.896 1.00 0.00 ATOM 127 N ARG 38 -17.045 11.759 4.204 1.00 0.00 ATOM 128 CA ARG 38 -15.625 12.142 4.243 1.00 0.00 ATOM 129 CB ARG 38 -15.209 12.792 2.922 1.00 0.00 ATOM 130 CG ARG 38 -15.297 11.866 1.720 1.00 0.00 ATOM 131 CD ARG 38 -14.765 12.538 0.465 1.00 0.00 ATOM 132 NE ARG 38 -14.932 11.698 -0.718 1.00 0.00 ATOM 133 CZ ARG 38 -14.600 12.070 -1.951 1.00 0.00 ATOM 134 NH1 ARG 38 -14.789 11.237 -2.966 1.00 0.00 ATOM 135 NH2 ARG 38 -14.080 13.271 -2.164 1.00 0.00 ATOM 136 O ARG 38 -16.237 13.757 5.897 1.00 0.00 ATOM 137 C ARG 38 -15.328 13.135 5.354 1.00 0.00 ATOM 138 N VAL 39 -14.056 13.309 5.714 1.00 0.00 ATOM 139 CA VAL 39 -13.722 14.266 6.764 1.00 0.00 ATOM 140 CB VAL 39 -12.454 13.847 7.529 1.00 0.00 ATOM 141 CG1 VAL 39 -12.056 14.919 8.531 1.00 0.00 ATOM 142 CG2 VAL 39 -12.692 12.548 8.283 1.00 0.00 ATOM 143 O VAL 39 -13.038 15.699 4.988 1.00 0.00 ATOM 144 C VAL 39 -13.480 15.639 6.141 1.00 0.00 ATOM 145 N ASP 40 -13.739 16.669 6.930 1.00 0.00 ATOM 146 CA ASP 40 -13.451 18.029 6.507 1.00 0.00 ATOM 147 CB ASP 40 -14.680 18.658 5.849 1.00 0.00 ATOM 148 CG ASP 40 -14.328 19.832 4.958 1.00 0.00 ATOM 149 OD1 ASP 40 -13.123 20.124 4.809 1.00 0.00 ATOM 150 OD2 ASP 40 -15.257 20.461 4.409 1.00 0.00 ATOM 151 O ASP 40 -13.317 18.348 8.861 1.00 0.00 ATOM 152 C ASP 40 -13.061 18.833 7.740 1.00 0.00 ATOM 153 N ASN 41 -12.501 20.008 7.502 1.00 0.00 ATOM 154 CA ASN 41 -12.234 20.987 8.564 1.00 0.00 ATOM 155 CB ASN 41 -13.545 21.471 9.190 1.00 0.00 ATOM 156 CG ASN 41 -13.370 22.742 9.997 1.00 0.00 ATOM 157 ND2 ASN 41 -14.238 22.938 10.983 1.00 0.00 ATOM 158 OD1 ASN 41 -12.467 23.535 9.735 1.00 0.00 ATOM 159 O ASN 41 -11.705 20.500 10.846 1.00 0.00 ATOM 160 C ASN 41 -11.376 20.387 9.674 1.00 0.00 ATOM 161 N VAL 42 -10.296 19.711 9.295 1.00 0.00 ATOM 162 CA VAL 42 -9.472 18.985 10.246 1.00 0.00 ATOM 163 CB VAL 42 -8.597 17.929 9.543 1.00 0.00 ATOM 164 CG1 VAL 42 -7.678 17.247 10.544 1.00 0.00 ATOM 165 CG2 VAL 42 -9.465 16.869 8.885 1.00 0.00 ATOM 166 O VAL 42 -7.855 20.692 10.385 1.00 0.00 ATOM 167 C VAL 42 -8.530 19.888 11.017 1.00 0.00 ATOM 168 N GLN 43 -8.467 19.722 12.331 1.00 0.00 ATOM 169 CA GLN 43 -7.424 20.350 13.145 1.00 0.00 ATOM 170 CB GLN 43 -8.009 21.495 13.974 1.00 0.00 ATOM 171 CG GLN 43 -6.986 22.234 14.821 1.00 0.00 ATOM 172 CD GLN 43 -7.578 23.431 15.539 1.00 0.00 ATOM 173 OE1 GLN 43 -8.777 23.694 15.442 1.00 0.00 ATOM 174 NE2 GLN 43 -6.739 24.158 16.266 1.00 0.00 ATOM 175 O GLN 43 -7.519 18.558 14.740 1.00 0.00 ATOM 176 C GLN 43 -6.809 19.321 14.096 1.00 0.00 ATOM 177 N ILE 44 -5.480 19.271 14.157 1.00 0.00 ATOM 178 CA ILE 44 -4.832 18.466 15.176 1.00 0.00 ATOM 179 CB ILE 44 -3.363 18.174 14.816 1.00 0.00 ATOM 180 CG1 ILE 44 -3.284 17.339 13.536 1.00 0.00 ATOM 181 CG2 ILE 44 -2.682 17.403 15.937 1.00 0.00 ATOM 182 CD1 ILE 44 -1.886 17.224 12.969 1.00 0.00 ATOM 183 O ILE 44 -4.648 20.442 16.511 1.00 0.00 ATOM 184 C ILE 44 -4.880 19.234 16.492 1.00 0.00 ATOM 185 N LEU 45 -5.189 18.477 17.526 1.00 0.00 ATOM 186 CA LEU 45 -5.219 18.991 18.879 1.00 0.00 ATOM 187 CB LEU 45 -6.377 18.369 19.664 1.00 0.00 ATOM 188 CG LEU 45 -7.778 18.585 19.089 1.00 0.00 ATOM 189 CD1 LEU 45 -8.822 17.879 19.941 1.00 0.00 ATOM 190 CD2 LEU 45 -8.119 20.068 19.051 1.00 0.00 ATOM 191 O LEU 45 -3.861 17.759 20.422 1.00 0.00 ATOM 192 C LEU 45 -3.899 18.645 19.571 1.00 0.00 ATOM 193 N SER 46 -2.894 19.385 19.128 1.00 0.00 ATOM 194 CA SER 46 -1.598 19.332 19.787 1.00 0.00 ATOM 195 CB SER 46 -0.708 20.482 19.312 1.00 0.00 ATOM 196 OG SER 46 0.540 20.472 19.983 1.00 0.00 ATOM 197 O SER 46 -2.526 20.310 21.801 1.00 0.00 ATOM 198 C SER 46 -1.809 19.444 21.296 1.00 0.00 ATOM 199 N ALA 47 -1.196 18.522 22.021 1.00 0.00 ATOM 200 CA ALA 47 -1.283 18.433 23.472 1.00 0.00 ATOM 201 CB ALA 47 -2.141 17.245 23.879 1.00 0.00 ATOM 202 O ALA 47 0.430 18.511 25.176 1.00 0.00 ATOM 203 C ALA 47 0.139 18.261 24.012 1.00 0.00 ATOM 204 N LYS 48 0.972 17.825 23.079 1.00 0.00 ATOM 205 CA LYS 48 2.415 17.733 23.182 1.00 0.00 ATOM 206 CB LYS 48 2.922 16.462 22.500 1.00 0.00 ATOM 207 CG LYS 48 2.382 15.176 23.103 1.00 0.00 ATOM 208 CD LYS 48 2.858 14.997 24.536 1.00 0.00 ATOM 209 CE LYS 48 2.543 13.602 25.053 1.00 0.00 ATOM 210 NZ LYS 48 2.875 13.457 26.498 1.00 0.00 ATOM 211 O LYS 48 2.291 19.559 21.673 1.00 0.00 ATOM 212 C LYS 48 3.002 18.964 22.496 1.00 0.00 ATOM 213 N PRO 49 4.231 19.363 22.793 1.00 0.00 ATOM 214 CA PRO 49 4.776 20.565 22.133 1.00 0.00 ATOM 215 CB PRO 49 6.121 20.791 22.828 1.00 0.00 ATOM 216 CG PRO 49 5.996 20.069 24.126 1.00 0.00 ATOM 217 CD PRO 49 5.140 18.865 23.853 1.00 0.00 ATOM 218 O PRO 49 5.152 19.136 20.274 1.00 0.00 ATOM 219 C PRO 49 4.942 20.301 20.637 1.00 0.00 ATOM 220 N ALA 50 4.835 21.350 19.822 1.00 0.00 ATOM 221 CA ALA 50 5.024 21.164 18.378 1.00 0.00 ATOM 222 CB ALA 50 5.043 22.510 17.668 1.00 0.00 ATOM 223 O ALA 50 7.210 20.359 19.003 1.00 0.00 ATOM 224 C ALA 50 6.348 20.452 18.120 1.00 0.00 ATOM 225 N ASN 51 6.551 19.925 16.915 1.00 0.00 ATOM 226 CA ASN 51 7.807 19.223 16.648 1.00 0.00 ATOM 227 CB ASN 51 9.001 20.121 16.971 1.00 0.00 ATOM 228 CG ASN 51 9.147 21.271 15.994 1.00 0.00 ATOM 229 ND2 ASN 51 9.773 22.352 16.442 1.00 0.00 ATOM 230 OD1 ASN 51 8.702 21.186 14.849 1.00 0.00 ATOM 231 O ASN 51 8.984 17.459 17.838 1.00 0.00 ATOM 232 C ASN 51 7.899 17.966 17.503 1.00 0.00 ATOM 233 N MET 52 6.739 17.428 17.867 1.00 0.00 ATOM 234 CA MET 52 6.765 16.137 18.561 1.00 0.00 ATOM 235 CB MET 52 5.343 15.620 18.784 1.00 0.00 ATOM 236 CG MET 52 5.274 14.278 19.495 1.00 0.00 ATOM 237 SD MET 52 3.588 13.662 19.657 1.00 0.00 ATOM 238 CE MET 52 3.231 13.202 17.962 1.00 0.00 ATOM 239 O MET 52 8.369 14.381 18.351 1.00 0.00 ATOM 240 C MET 52 7.522 15.078 17.769 1.00 0.00 ATOM 241 N PHE 53 7.269 14.942 16.476 1.00 0.00 ATOM 242 CA PHE 53 7.966 13.895 15.696 1.00 0.00 ATOM 243 CB PHE 53 7.547 13.954 14.226 1.00 0.00 ATOM 244 CG PHE 53 8.243 12.946 13.356 1.00 0.00 ATOM 245 CD1 PHE 53 7.829 11.625 13.335 1.00 0.00 ATOM 246 CD2 PHE 53 9.312 13.317 12.559 1.00 0.00 ATOM 247 CE1 PHE 53 8.469 10.697 12.535 1.00 0.00 ATOM 248 CE2 PHE 53 9.952 12.390 11.760 1.00 0.00 ATOM 249 CZ PHE 53 9.535 11.085 11.746 1.00 0.00 ATOM 250 O PHE 53 10.249 13.084 16.005 1.00 0.00 ATOM 251 C PHE 53 9.475 14.026 15.732 1.00 0.00 ATOM 252 N GLU 54 9.931 15.245 15.433 1.00 0.00 ATOM 253 CA GLU 54 11.378 15.464 15.410 1.00 0.00 ATOM 254 CB GLU 54 11.697 16.899 14.990 1.00 0.00 ATOM 255 CG GLU 54 11.411 17.195 13.526 1.00 0.00 ATOM 256 CD GLU 54 11.621 18.655 13.174 1.00 0.00 ATOM 257 OE1 GLU 54 11.917 19.450 14.091 1.00 0.00 ATOM 258 OE2 GLU 54 11.488 19.004 11.983 1.00 0.00 ATOM 259 O GLU 54 13.068 14.618 16.950 1.00 0.00 ATOM 260 C GLU 54 12.028 15.237 16.764 1.00 0.00 ATOM 261 N ARG 55 11.422 15.744 17.823 1.00 0.00 ATOM 262 CA ARG 55 11.916 15.480 19.169 1.00 0.00 ATOM 263 CB ARG 55 10.995 16.117 20.211 1.00 0.00 ATOM 264 CG ARG 55 11.068 17.636 20.259 1.00 0.00 ATOM 265 CD ARG 55 10.079 18.205 21.262 1.00 0.00 ATOM 266 NE ARG 55 10.116 19.664 21.299 1.00 0.00 ATOM 267 CZ ARG 55 9.302 20.414 22.035 1.00 0.00 ATOM 268 NH1 ARG 55 9.410 21.736 22.004 1.00 0.00 ATOM 269 NH2 ARG 55 8.384 19.841 22.800 1.00 0.00 ATOM 270 O ARG 55 12.954 13.497 20.062 1.00 0.00 ATOM 271 C ARG 55 11.986 13.987 19.464 1.00 0.00 ATOM 272 N GLU 56 10.945 13.259 19.045 1.00 0.00 ATOM 273 CA GLU 56 10.904 11.818 19.382 1.00 0.00 ATOM 274 CB GLU 56 9.517 11.240 19.095 1.00 0.00 ATOM 275 CG GLU 56 8.433 11.726 20.043 1.00 0.00 ATOM 276 CD GLU 56 7.058 11.205 19.672 1.00 0.00 ATOM 277 OE1 GLU 56 6.943 10.516 18.637 1.00 0.00 ATOM 278 OE2 GLU 56 6.096 11.487 20.416 1.00 0.00 ATOM 279 O GLU 56 12.486 10.060 19.123 1.00 0.00 ATOM 280 C GLU 56 11.916 11.021 18.572 1.00 0.00 ATOM 281 N VAL 57 12.146 11.423 17.315 1.00 0.00 ATOM 282 CA VAL 57 13.222 10.753 16.549 1.00 0.00 ATOM 283 CB VAL 57 13.338 11.322 15.123 1.00 0.00 ATOM 284 CG1 VAL 57 14.568 10.764 14.426 1.00 0.00 ATOM 285 CG2 VAL 57 12.111 10.954 14.301 1.00 0.00 ATOM 286 O VAL 57 15.311 9.977 17.451 1.00 0.00 ATOM 287 C VAL 57 14.553 10.951 17.250 1.00 0.00 ATOM 288 N LYS 58 14.849 12.215 17.613 1.00 0.00 ATOM 289 CA LYS 58 16.142 12.443 18.257 1.00 0.00 ATOM 290 CB LYS 58 16.339 13.931 18.554 1.00 0.00 ATOM 291 CG LYS 58 16.553 14.787 17.317 1.00 0.00 ATOM 292 CD LYS 58 16.743 16.250 17.685 1.00 0.00 ATOM 293 CE LYS 58 16.932 17.111 16.447 1.00 0.00 ATOM 294 NZ LYS 58 17.086 18.552 16.790 1.00 0.00 ATOM 295 O LYS 58 17.313 11.137 19.878 1.00 0.00 ATOM 296 C LYS 58 16.240 11.682 19.564 1.00 0.00 ATOM 297 N ASN 59 15.145 11.650 20.328 1.00 0.00 ATOM 298 CA ASN 59 15.194 10.919 21.598 1.00 0.00 ATOM 299 CB ASN 59 13.877 11.081 22.360 1.00 0.00 ATOM 300 CG ASN 59 13.714 12.467 22.954 1.00 0.00 ATOM 301 ND2 ASN 59 12.476 12.833 23.267 1.00 0.00 ATOM 302 OD1 ASN 59 14.690 13.197 23.129 1.00 0.00 ATOM 303 O ASN 59 16.149 8.750 22.071 1.00 0.00 ATOM 304 C ASN 59 15.427 9.437 21.343 1.00 0.00 ATOM 305 N ALA 60 14.853 8.869 20.297 1.00 0.00 ATOM 306 CA ALA 60 15.057 7.448 20.025 1.00 0.00 ATOM 307 CB ALA 60 14.162 6.994 18.884 1.00 0.00 ATOM 308 O ALA 60 16.997 6.050 19.888 1.00 0.00 ATOM 309 C ALA 60 16.502 7.162 19.636 1.00 0.00 ATOM 310 N MET 61 17.192 8.134 19.033 1.00 0.00 ATOM 311 CA MET 61 18.578 7.928 18.594 1.00 0.00 ATOM 312 CB MET 61 19.047 9.104 17.735 1.00 0.00 ATOM 313 CG MET 61 18.373 9.187 16.375 1.00 0.00 ATOM 314 SD MET 61 18.858 10.656 15.447 1.00 0.00 ATOM 315 CE MET 61 20.534 10.227 14.987 1.00 0.00 ATOM 316 O MET 61 20.676 7.397 19.671 1.00 0.00 ATOM 317 C MET 61 19.518 7.808 19.793 1.00 0.00 ATOM 318 N ARG 62 18.982 8.175 20.973 1.00 0.00 ATOM 319 CA ARG 62 19.770 7.992 22.196 1.00 0.00 ATOM 320 CB ARG 62 18.991 8.491 23.415 1.00 0.00 ATOM 321 CG ARG 62 18.823 10.001 23.469 1.00 0.00 ATOM 322 CD ARG 62 17.989 10.422 24.667 1.00 0.00 ATOM 323 NE ARG 62 17.752 11.863 24.692 1.00 0.00 ATOM 324 CZ ARG 62 16.863 12.462 25.478 1.00 0.00 ATOM 325 NH1 ARG 62 16.717 13.778 25.431 1.00 0.00 ATOM 326 NH2 ARG 62 16.124 11.742 26.309 1.00 0.00 ATOM 327 O ARG 62 21.063 6.274 23.235 1.00 0.00 ATOM 328 C ARG 62 20.130 6.528 22.457 1.00 0.00 ATOM 329 N ARG 63 19.409 5.632 21.853 1.00 0.00 ATOM 330 CA ARG 63 19.612 4.201 22.024 1.00 0.00 ATOM 331 CB ARG 63 18.282 3.453 21.910 1.00 0.00 ATOM 332 CG ARG 63 17.293 3.774 23.018 1.00 0.00 ATOM 333 CD ARG 63 15.985 3.024 22.826 1.00 0.00 ATOM 334 NE ARG 63 15.010 3.351 23.862 1.00 0.00 ATOM 335 CZ ARG 63 13.736 2.968 23.838 1.00 0.00 ATOM 336 NH1 ARG 63 12.920 3.313 24.824 1.00 0.00 ATOM 337 NH2 ARG 63 13.284 2.240 22.826 1.00 0.00 ATOM 338 O ARG 63 20.973 2.462 21.136 1.00 0.00 ATOM 339 C ARG 63 20.550 3.628 20.979 1.00 0.00 ATOM 340 N TRP 64 20.866 4.406 19.946 1.00 0.00 ATOM 341 CA TRP 64 21.768 3.871 18.932 1.00 0.00 ATOM 342 CB TRP 64 21.812 4.796 17.713 1.00 0.00 ATOM 343 CG TRP 64 20.545 4.794 16.913 1.00 0.00 ATOM 344 CD1 TRP 64 19.357 4.222 17.262 1.00 0.00 ATOM 345 CD2 TRP 64 20.342 5.395 15.628 1.00 0.00 ATOM 346 CE2 TRP 64 19.005 5.146 15.260 1.00 0.00 ATOM 347 CE3 TRP 64 21.158 6.118 14.754 1.00 0.00 ATOM 348 NE1 TRP 64 18.424 4.427 16.274 1.00 0.00 ATOM 349 CZ2 TRP 64 18.467 5.594 14.055 1.00 0.00 ATOM 350 CZ3 TRP 64 20.620 6.560 13.559 1.00 0.00 ATOM 351 CH2 TRP 64 19.288 6.300 13.220 1.00 0.00 ATOM 352 O TRP 64 23.660 4.544 20.270 1.00 0.00 ATOM 353 C TRP 64 23.179 3.733 19.467 1.00 0.00 ATOM 354 N ARG 65 23.869 2.711 18.998 1.00 0.00 ATOM 355 CA ARG 65 25.248 2.467 19.402 1.00 0.00 ATOM 356 CB ARG 65 25.318 1.300 20.388 1.00 0.00 ATOM 357 CG ARG 65 26.719 1.006 20.902 1.00 0.00 ATOM 358 CD ARG 65 26.709 -0.126 21.916 1.00 0.00 ATOM 359 NE ARG 65 28.050 -0.439 22.400 1.00 0.00 ATOM 360 CZ ARG 65 28.312 -1.326 23.355 1.00 0.00 ATOM 361 NH1 ARG 65 29.565 -1.546 23.731 1.00 0.00 ATOM 362 NH2 ARG 65 27.322 -1.992 23.931 1.00 0.00 ATOM 363 O ARG 65 25.714 1.251 17.367 1.00 0.00 ATOM 364 C ARG 65 26.073 2.130 18.167 1.00 0.00 ATOM 365 N TYR 66 27.187 2.823 18.051 1.00 0.00 ATOM 366 CA TYR 66 28.174 2.632 17.013 1.00 0.00 ATOM 367 CB TYR 66 28.481 3.957 16.314 1.00 0.00 ATOM 368 CG TYR 66 27.304 4.541 15.567 1.00 0.00 ATOM 369 CD1 TYR 66 26.471 5.476 16.168 1.00 0.00 ATOM 370 CD2 TYR 66 27.028 4.156 14.260 1.00 0.00 ATOM 371 CE1 TYR 66 25.393 6.015 15.493 1.00 0.00 ATOM 372 CE2 TYR 66 25.955 4.685 13.569 1.00 0.00 ATOM 373 CZ TYR 66 25.135 5.621 14.197 1.00 0.00 ATOM 374 OH TYR 66 24.062 6.156 13.522 1.00 0.00 ATOM 375 O TYR 66 29.595 1.986 18.869 1.00 0.00 ATOM 376 C TYR 66 29.457 2.087 17.642 1.00 0.00 ATOM 377 N GLU 67 30.429 1.728 16.833 1.00 0.00 ATOM 378 CA GLU 67 31.686 1.209 17.389 1.00 0.00 ATOM 379 CB GLU 67 32.648 0.816 16.267 1.00 0.00 ATOM 380 CG GLU 67 32.255 -0.454 15.529 1.00 0.00 ATOM 381 CD GLU 67 33.231 -0.813 14.426 1.00 0.00 ATOM 382 OE1 GLU 67 34.198 -0.051 14.217 1.00 0.00 ATOM 383 OE2 GLU 67 33.028 -1.856 13.769 1.00 0.00 ATOM 384 O GLU 67 32.585 3.373 17.804 1.00 0.00 ATOM 385 C GLU 67 32.381 2.250 18.259 1.00 0.00 ATOM 386 N PRO 68 32.746 1.907 19.491 1.00 0.00 ATOM 387 CA PRO 68 33.536 2.798 20.347 1.00 0.00 ATOM 388 CB PRO 68 33.571 2.079 21.698 1.00 0.00 ATOM 389 CG PRO 68 33.412 0.635 21.356 1.00 0.00 ATOM 390 CD PRO 68 32.490 0.586 20.170 1.00 0.00 ATOM 391 O PRO 68 35.564 2.199 19.158 1.00 0.00 ATOM 392 C PRO 68 34.955 3.039 19.841 1.00 0.00 ATOM 393 N GLY 69 35.520 4.194 20.190 1.00 0.00 ATOM 394 CA GLY 69 36.910 4.455 19.793 1.00 0.00 ATOM 395 O GLY 69 38.079 4.793 17.727 1.00 0.00 ATOM 396 C GLY 69 37.006 4.852 18.331 1.00 0.00 ATOM 397 N LYS 70 35.895 5.273 17.743 1.00 0.00 ATOM 398 CA LYS 70 35.822 5.644 16.328 1.00 0.00 ATOM 399 CB LYS 70 35.269 4.484 15.498 1.00 0.00 ATOM 400 CG LYS 70 36.154 3.250 15.490 1.00 0.00 ATOM 401 CD LYS 70 35.584 2.165 14.591 1.00 0.00 ATOM 402 CE LYS 70 36.429 0.904 14.640 1.00 0.00 ATOM 403 NZ LYS 70 35.917 -0.145 13.715 1.00 0.00 ATOM 404 O LYS 70 33.871 6.760 15.515 1.00 0.00 ATOM 405 C LYS 70 34.897 6.857 16.186 1.00 0.00 ATOM 406 N PRO 71 35.257 7.989 16.822 1.00 0.00 ATOM 407 CA PRO 71 34.388 9.163 16.801 1.00 0.00 ATOM 408 CB PRO 71 35.001 10.097 17.847 1.00 0.00 ATOM 409 CG PRO 71 36.449 9.740 17.863 1.00 0.00 ATOM 410 CD PRO 71 36.515 8.255 17.637 1.00 0.00 ATOM 411 O PRO 71 35.296 9.492 14.613 1.00 0.00 ATOM 412 C PRO 71 34.400 9.775 15.404 1.00 0.00 ATOM 413 N GLY 72 33.363 10.577 15.166 1.00 0.00 ATOM 414 CA GLY 72 33.315 11.309 13.924 1.00 0.00 ATOM 415 O GLY 72 31.493 12.444 14.973 1.00 0.00 ATOM 416 C GLY 72 32.314 12.431 14.041 1.00 0.00 ATOM 417 N SER 73 32.381 13.377 13.098 1.00 0.00 ATOM 418 CA SER 73 31.439 14.487 13.158 1.00 0.00 ATOM 419 CB SER 73 32.166 15.790 13.496 1.00 0.00 ATOM 420 OG SER 73 32.772 15.719 14.775 1.00 0.00 ATOM 421 O SER 73 31.246 14.419 10.751 1.00 0.00 ATOM 422 C SER 73 30.718 14.689 11.836 1.00 0.00 ATOM 423 N GLY 74 29.503 15.208 11.909 1.00 0.00 ATOM 424 CA GLY 74 28.738 15.493 10.714 1.00 0.00 ATOM 425 O GLY 74 28.347 14.359 8.686 1.00 0.00 ATOM 426 C GLY 74 28.363 14.261 9.929 1.00 0.00 ATOM 427 N ILE 75 28.078 13.162 10.611 1.00 0.00 ATOM 428 CA ILE 75 27.636 11.921 9.956 1.00 0.00 ATOM 429 CB ILE 75 27.691 10.722 10.921 1.00 0.00 ATOM 430 CG1 ILE 75 29.134 10.452 11.353 1.00 0.00 ATOM 431 CG2 ILE 75 27.146 9.471 10.250 1.00 0.00 ATOM 432 CD1 ILE 75 29.257 9.449 12.479 1.00 0.00 ATOM 433 O ILE 75 25.387 12.559 10.261 1.00 0.00 ATOM 434 C ILE 75 26.207 12.063 9.468 1.00 0.00 ATOM 435 N VAL 76 25.880 11.704 8.232 1.00 0.00 ATOM 436 CA VAL 76 24.494 11.817 7.768 1.00 0.00 ATOM 437 CB VAL 76 24.399 12.645 6.474 1.00 0.00 ATOM 438 CG1 VAL 76 22.960 12.707 5.986 1.00 0.00 ATOM 439 CG2 VAL 76 24.888 14.066 6.711 1.00 0.00 ATOM 440 O VAL 76 24.556 9.636 6.793 1.00 0.00 ATOM 441 C VAL 76 23.924 10.434 7.492 1.00 0.00 ATOM 442 N VAL 77 22.730 10.171 8.037 1.00 0.00 ATOM 443 CA VAL 77 22.052 8.906 7.758 1.00 0.00 ATOM 444 CB VAL 77 22.059 7.978 8.987 1.00 0.00 ATOM 445 CG1 VAL 77 23.485 7.606 9.366 1.00 0.00 ATOM 446 CG2 VAL 77 21.407 8.664 10.177 1.00 0.00 ATOM 447 O VAL 77 20.032 10.253 7.773 1.00 0.00 ATOM 448 C VAL 77 20.613 9.225 7.374 1.00 0.00 ATOM 449 N ASN 78 20.058 8.323 6.575 1.00 0.00 ATOM 450 CA ASN 78 18.666 8.497 6.185 1.00 0.00 ATOM 451 CB ASN 78 18.497 8.257 4.683 1.00 0.00 ATOM 452 CG ASN 78 19.266 9.257 3.842 1.00 0.00 ATOM 453 ND2 ASN 78 20.247 8.768 3.092 1.00 0.00 ATOM 454 OD1 ASN 78 18.982 10.454 3.870 1.00 0.00 ATOM 455 O ASN 78 18.230 6.319 6.933 1.00 0.00 ATOM 456 C ASN 78 17.841 7.485 6.970 1.00 0.00 ATOM 457 N ILE 79 16.759 7.874 7.608 1.00 0.00 ATOM 458 CA ILE 79 15.894 6.950 8.332 1.00 0.00 ATOM 459 CB ILE 79 15.480 7.518 9.702 1.00 0.00 ATOM 460 CG1 ILE 79 16.717 7.766 10.571 1.00 0.00 ATOM 461 CG2 ILE 79 14.567 6.547 10.430 1.00 0.00 ATOM 462 CD1 ILE 79 16.424 8.527 11.846 1.00 0.00 ATOM 463 O ILE 79 13.903 7.652 7.190 1.00 0.00 ATOM 464 C ILE 79 14.639 6.714 7.485 1.00 0.00 ATOM 465 N LEU 80 14.421 5.470 7.101 1.00 0.00 ATOM 466 CA LEU 80 13.201 5.026 6.450 1.00 0.00 ATOM 467 CB LEU 80 13.460 3.757 5.635 1.00 0.00 ATOM 468 CG LEU 80 14.428 3.893 4.459 1.00 0.00 ATOM 469 CD1 LEU 80 14.687 2.539 3.816 1.00 0.00 ATOM 470 CD2 LEU 80 13.857 4.821 3.397 1.00 0.00 ATOM 471 O LEU 80 12.523 4.046 8.489 1.00 0.00 ATOM 472 C LEU 80 12.175 4.742 7.544 1.00 0.00 ATOM 473 N PHE 81 10.946 5.255 7.412 1.00 0.00 ATOM 474 CA PHE 81 10.001 4.953 8.488 1.00 0.00 ATOM 475 CB PHE 81 9.920 6.122 9.473 1.00 0.00 ATOM 476 CG PHE 81 9.362 7.381 8.875 1.00 0.00 ATOM 477 CD1 PHE 81 8.005 7.648 8.926 1.00 0.00 ATOM 478 CD2 PHE 81 10.195 8.300 8.262 1.00 0.00 ATOM 479 CE1 PHE 81 7.492 8.806 8.375 1.00 0.00 ATOM 480 CE2 PHE 81 9.682 9.460 7.712 1.00 0.00 ATOM 481 CZ PHE 81 8.337 9.715 7.766 1.00 0.00 ATOM 482 O PHE 81 8.254 5.061 6.815 1.00 0.00 ATOM 483 C PHE 81 8.600 4.700 7.939 1.00 0.00 ATOM 484 N LYS 82 7.839 4.119 8.840 1.00 0.00 ATOM 485 CA LYS 82 6.415 3.944 8.577 1.00 0.00 ATOM 486 CB LYS 82 6.126 2.513 8.121 1.00 0.00 ATOM 487 CG LYS 82 4.684 2.275 7.702 1.00 0.00 ATOM 488 CD LYS 82 4.487 0.862 7.179 1.00 0.00 ATOM 489 CE LYS 82 3.029 0.593 6.849 1.00 0.00 ATOM 490 NZ LYS 82 2.828 -0.774 6.291 1.00 0.00 ATOM 491 O LYS 82 6.013 3.736 10.907 1.00 0.00 ATOM 492 C LYS 82 5.661 4.232 9.853 1.00 0.00 ATOM 493 N ILE 83 4.629 5.019 9.724 1.00 0.00 ATOM 494 CA ILE 83 3.758 5.315 10.853 1.00 0.00 ATOM 495 CB ILE 83 3.409 6.813 10.921 1.00 0.00 ATOM 496 CG1 ILE 83 4.680 7.650 11.090 1.00 0.00 ATOM 497 CG2 ILE 83 2.487 7.095 12.097 1.00 0.00 ATOM 498 CD1 ILE 83 4.454 9.139 10.945 1.00 0.00 ATOM 499 O ILE 83 1.863 4.624 9.603 1.00 0.00 ATOM 500 C ILE 83 2.493 4.505 10.664 1.00 0.00 ATOM 501 N ASN 84 2.168 3.712 11.670 1.00 0.00 ATOM 502 CA ASN 84 0.996 2.853 11.640 1.00 0.00 ATOM 503 CB ASN 84 1.397 1.393 11.863 1.00 0.00 ATOM 504 CG ASN 84 0.223 0.442 11.751 1.00 0.00 ATOM 505 ND2 ASN 84 0.513 -0.825 11.477 1.00 0.00 ATOM 506 OD1 ASN 84 -0.930 0.843 11.908 1.00 0.00 ATOM 507 O ASN 84 0.622 3.428 13.881 1.00 0.00 ATOM 508 C ASN 84 0.115 3.359 12.766 1.00 0.00 ATOM 509 N GLY 85 -1.113 3.708 12.449 1.00 0.00 ATOM 510 CA GLY 85 -1.967 4.219 13.535 1.00 0.00 ATOM 511 O GLY 85 -3.823 3.243 12.339 1.00 0.00 ATOM 512 C GLY 85 -3.379 3.693 13.390 1.00 0.00 TER END