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 2nd best template METHOD (1lr0A), which represents the monmeric solution. METHOD METHOD Sidechain optimization was done wtih SCWRL. METHOD The alignment was done with a 3-track HMM METHOD T0240-1lr0A-t04-local-str2+CB_burial_14_7-0.4+0.4-adpstyle5 METHOD METHOD REMARK 6 REMARK 6 T0240 model 5 Fri Aug 20 11:53:56 2004 MODEL 5 PARENT 1lr0_A ATOM 2 N ARG 22 0.084 6.909 28.440 1.00 0.00 ATOM 3 CA ARG 22 -1.094 7.717 28.139 1.00 0.00 ATOM 4 CB ARG 22 -1.641 8.363 29.414 1.00 0.00 ATOM 5 CG ARG 22 -2.275 7.379 30.384 1.00 0.00 ATOM 6 CD ARG 22 -2.739 8.076 31.652 1.00 0.00 ATOM 7 NE ARG 22 -3.279 7.134 32.630 1.00 0.00 ATOM 8 CZ ARG 22 -3.527 7.435 33.900 1.00 0.00 ATOM 9 NH1 ARG 22 -4.019 6.513 34.715 1.00 0.00 ATOM 10 NH2 ARG 22 -3.281 8.657 34.352 1.00 0.00 ATOM 11 O ARG 22 -1.683 9.488 26.683 1.00 0.00 ATOM 12 C ARG 22 -0.805 8.823 27.169 1.00 0.00 ATOM 13 N ILE 23 0.479 9.148 26.999 1.00 0.00 ATOM 14 CA ILE 23 0.849 10.179 26.047 1.00 0.00 ATOM 15 CB ILE 23 2.230 10.780 26.374 1.00 0.00 ATOM 16 CG1 ILE 23 3.314 9.704 26.282 1.00 0.00 ATOM 17 CG2 ILE 23 2.239 11.355 27.781 1.00 0.00 ATOM 18 CD1 ILE 23 4.723 10.247 26.379 1.00 0.00 ATOM 19 O ILE 23 1.244 8.428 24.392 1.00 0.00 ATOM 20 C ILE 23 0.920 9.632 24.613 1.00 0.00 ATOM 24 N GLN 26 0.728 10.545 23.633 1.00 0.00 ATOM 25 CA GLN 26 0.830 10.234 22.229 1.00 0.00 ATOM 26 CB GLN 26 -0.549 9.902 21.653 1.00 0.00 ATOM 27 CG GLN 26 -0.527 9.476 20.194 1.00 0.00 ATOM 28 CD GLN 26 -1.895 9.071 19.684 1.00 0.00 ATOM 29 OE1 GLN 26 -2.875 9.086 20.430 1.00 0.00 ATOM 30 NE2 GLN 26 -1.966 8.709 18.409 1.00 0.00 ATOM 31 O GLN 26 0.943 12.503 21.692 1.00 0.00 ATOM 32 C GLN 26 1.387 11.385 21.472 1.00 0.00 ATOM 33 N VAL 27 2.394 11.171 20.644 1.00 0.00 ATOM 34 CA VAL 27 2.858 12.221 19.760 1.00 0.00 ATOM 35 CB VAL 27 4.313 12.617 20.069 1.00 0.00 ATOM 36 CG1 VAL 27 4.791 13.687 19.100 1.00 0.00 ATOM 37 CG2 VAL 27 4.429 13.161 21.482 1.00 0.00 ATOM 38 O VAL 27 3.167 10.594 18.024 1.00 0.00 ATOM 39 C VAL 27 2.786 11.745 18.317 1.00 0.00 ATOM 40 N LYS 28 2.222 12.563 17.430 1.00 0.00 ATOM 41 CA LYS 28 2.270 12.255 16.000 1.00 0.00 ATOM 42 CB LYS 28 0.984 12.713 15.309 1.00 0.00 ATOM 43 CG LYS 28 -0.255 11.937 15.724 1.00 0.00 ATOM 44 CD LYS 28 -1.496 12.460 15.021 1.00 0.00 ATOM 45 CE LYS 28 -2.738 11.693 15.447 1.00 0.00 ATOM 46 NZ LYS 28 -3.966 12.211 14.782 1.00 0.00 ATOM 47 O LYS 28 3.618 14.186 15.460 1.00 0.00 ATOM 48 C LYS 28 3.472 12.982 15.362 1.00 0.00 ATOM 49 N VAL 29 4.255 12.229 14.623 1.00 0.00 ATOM 50 CA VAL 29 5.424 12.727 13.962 1.00 0.00 ATOM 51 CB VAL 29 6.697 12.015 14.455 1.00 0.00 ATOM 52 CG1 VAL 29 7.918 12.530 13.708 1.00 0.00 ATOM 53 CG2 VAL 29 6.904 12.261 15.942 1.00 0.00 ATOM 54 O VAL 29 5.012 11.418 12.061 1.00 0.00 ATOM 55 C VAL 29 5.327 12.519 12.488 1.00 0.00 ATOM 56 N LYS 30 5.656 13.553 11.720 1.00 0.00 ATOM 57 CA LYS 30 5.755 13.440 10.252 1.00 0.00 ATOM 58 CB LYS 30 5.327 14.748 9.583 1.00 0.00 ATOM 59 CG LYS 30 5.284 14.685 8.065 1.00 0.00 ATOM 60 CD LYS 30 4.844 16.012 7.470 1.00 0.00 ATOM 61 CE LYS 30 4.771 15.941 5.953 1.00 0.00 ATOM 62 NZ LYS 30 4.360 17.239 5.353 1.00 0.00 ATOM 63 O LYS 30 8.059 13.851 10.283 1.00 0.00 ATOM 64 C LYS 30 7.161 13.145 9.924 1.00 0.00 ATOM 65 N PHE 31 7.266 11.963 9.358 1.00 0.00 ATOM 66 CA PHE 31 8.452 11.358 8.882 1.00 0.00 ATOM 67 CB PHE 31 8.453 9.861 9.201 1.00 0.00 ATOM 68 CG PHE 31 9.685 9.144 8.728 1.00 0.00 ATOM 69 CD1 PHE 31 10.880 9.265 9.415 1.00 0.00 ATOM 70 CD2 PHE 31 9.647 8.347 7.596 1.00 0.00 ATOM 71 CE1 PHE 31 12.013 8.604 8.980 1.00 0.00 ATOM 72 CE2 PHE 31 10.781 7.685 7.161 1.00 0.00 ATOM 73 CZ PHE 31 11.961 7.812 7.848 1.00 0.00 ATOM 74 O PHE 31 7.672 11.123 6.597 1.00 0.00 ATOM 75 C PHE 31 8.568 11.535 7.358 1.00 0.00 ATOM 76 N ASP 32 9.708 12.067 6.948 1.00 0.00 ATOM 77 CA ASP 32 10.032 12.278 5.506 1.00 0.00 ATOM 78 CB ASP 32 10.453 13.728 5.257 1.00 0.00 ATOM 79 CG ASP 32 9.329 14.711 5.512 1.00 0.00 ATOM 80 OD1 ASP 32 8.238 14.531 4.931 1.00 0.00 ATOM 81 OD2 ASP 32 9.538 15.663 6.292 1.00 0.00 ATOM 82 O ASP 32 12.212 11.370 5.747 1.00 0.00 ATOM 83 C ASP 32 11.170 11.364 5.091 1.00 0.00 ATOM 84 N VAL 33 10.956 10.605 4.016 1.00 0.00 ATOM 85 CA VAL 33 11.881 9.645 3.475 1.00 0.00 ATOM 86 CB VAL 33 11.403 8.202 3.715 1.00 0.00 ATOM 87 CG1 VAL 33 11.314 7.911 5.206 1.00 0.00 ATOM 88 CG2 VAL 33 10.029 7.987 3.100 1.00 0.00 ATOM 89 O VAL 33 11.240 10.254 1.235 1.00 0.00 ATOM 90 C VAL 33 12.099 9.772 1.962 1.00 0.00 ATOM 91 N THR 34 13.243 9.258 1.522 1.00 0.00 ATOM 92 CA THR 34 13.503 9.049 0.090 1.00 0.00 ATOM 93 CB THR 34 14.976 9.324 -0.262 1.00 0.00 ATOM 94 CG2 THR 34 15.367 10.735 0.150 1.00 0.00 ATOM 95 OG1 THR 34 15.817 8.390 0.424 1.00 0.00 ATOM 96 O THR 34 13.222 6.792 0.638 1.00 0.00 ATOM 97 C THR 34 13.184 7.659 -0.227 1.00 0.00 ATOM 98 N PRO 35 12.963 7.354 -1.502 1.00 0.00 ATOM 99 CA PRO 35 12.663 5.989 -1.893 1.00 0.00 ATOM 100 CB PRO 35 12.562 6.055 -3.418 1.00 0.00 ATOM 101 CG PRO 35 12.169 7.464 -3.706 1.00 0.00 ATOM 102 CD PRO 35 12.886 8.312 -2.695 1.00 0.00 ATOM 103 O PRO 35 13.388 3.808 -1.346 1.00 0.00 ATOM 104 C PRO 35 13.722 4.988 -1.479 1.00 0.00 ATOM 105 N ASP 36 14.977 5.374 -1.312 1.00 0.00 ATOM 106 CA ASP 36 15.954 4.379 -0.878 1.00 0.00 ATOM 107 CB ASP 36 17.376 4.861 -1.172 1.00 0.00 ATOM 108 CG ASP 36 17.701 4.852 -2.652 1.00 0.00 ATOM 109 OD1 ASP 36 16.948 4.218 -3.421 1.00 0.00 ATOM 110 OD2 ASP 36 18.707 5.478 -3.043 1.00 0.00 ATOM 111 O ASP 36 16.637 3.202 1.167 1.00 0.00 ATOM 112 C ASP 36 15.867 4.083 0.656 1.00 0.00 ATOM 113 N GLY 37 14.958 4.802 1.342 1.00 0.00 ATOM 114 CA GLY 37 14.724 4.594 2.783 1.00 0.00 ATOM 115 O GLY 37 15.140 5.513 4.904 1.00 0.00 ATOM 116 C GLY 37 15.403 5.552 3.707 1.00 0.00 ATOM 117 N ARG 38 16.250 6.452 3.169 1.00 0.00 ATOM 118 CA ARG 38 16.865 7.459 3.979 1.00 0.00 ATOM 119 CB ARG 38 17.867 8.270 3.156 1.00 0.00 ATOM 120 CG ARG 38 18.661 9.283 3.965 1.00 0.00 ATOM 121 CD ARG 38 19.639 10.048 3.089 1.00 0.00 ATOM 122 NE ARG 38 20.640 9.169 2.490 1.00 0.00 ATOM 123 CZ ARG 38 21.737 8.753 3.114 1.00 0.00 ATOM 124 NH1 ARG 38 22.592 7.954 2.491 1.00 0.00 ATOM 125 NH2 ARG 38 21.977 9.136 4.360 1.00 0.00 ATOM 126 O ARG 38 15.006 8.956 3.807 1.00 0.00 ATOM 127 C ARG 38 15.840 8.411 4.535 1.00 0.00 ATOM 128 N VAL 39 15.934 8.650 5.829 1.00 0.00 ATOM 129 CA VAL 39 15.057 9.568 6.492 1.00 0.00 ATOM 130 CB VAL 39 14.907 9.226 7.986 1.00 0.00 ATOM 131 CG1 VAL 39 14.016 10.245 8.678 1.00 0.00 ATOM 132 CG2 VAL 39 14.286 7.848 8.158 1.00 0.00 ATOM 133 O VAL 39 16.740 11.218 6.788 1.00 0.00 ATOM 134 C VAL 39 15.646 10.971 6.355 1.00 0.00 ATOM 135 N ASP 40 14.917 11.926 5.815 1.00 0.00 ATOM 136 CA ASP 40 15.441 13.275 5.686 1.00 0.00 ATOM 137 CB ASP 40 15.211 13.805 4.269 1.00 0.00 ATOM 138 CG ASP 40 16.054 13.086 3.235 1.00 0.00 ATOM 139 OD1 ASP 40 17.019 12.398 3.629 1.00 0.00 ATOM 140 OD2 ASP 40 15.751 13.212 2.031 1.00 0.00 ATOM 141 O ASP 40 15.357 15.359 6.665 1.00 0.00 ATOM 142 C ASP 40 14.850 14.279 6.587 1.00 0.00 ATOM 143 N ASN 41 13.766 13.973 7.312 1.00 0.00 ATOM 144 CA ASN 41 13.287 14.964 8.224 1.00 0.00 ATOM 145 CB ASN 41 12.631 16.119 7.465 1.00 0.00 ATOM 146 CG ASN 41 12.338 17.310 8.356 1.00 0.00 ATOM 147 ND2 ASN 41 11.345 18.104 7.975 1.00 0.00 ATOM 148 OD1 ASN 41 12.999 17.512 9.375 1.00 0.00 ATOM 149 O ASN 41 11.801 13.158 8.803 1.00 0.00 ATOM 150 C ASN 41 12.255 14.249 9.133 1.00 0.00 ATOM 151 N VAL 42 12.002 14.851 10.273 1.00 0.00 ATOM 152 CA VAL 42 10.974 14.389 11.218 1.00 0.00 ATOM 153 CB VAL 42 11.524 13.303 12.162 1.00 0.00 ATOM 154 CG1 VAL 42 10.441 12.838 13.125 1.00 0.00 ATOM 155 CG2 VAL 42 12.007 12.100 11.366 1.00 0.00 ATOM 156 O VAL 42 11.447 16.477 12.359 1.00 0.00 ATOM 157 C VAL 42 10.582 15.621 11.989 1.00 0.00 ATOM 158 N GLN 43 9.291 15.791 12.148 1.00 0.00 ATOM 159 CA GLN 43 8.789 16.877 12.903 1.00 0.00 ATOM 160 CB GLN 43 8.531 18.085 11.999 1.00 0.00 ATOM 161 CG GLN 43 7.458 17.856 10.950 1.00 0.00 ATOM 162 CD GLN 43 7.225 19.076 10.078 1.00 0.00 ATOM 163 OE1 GLN 43 7.898 20.096 10.231 1.00 0.00 ATOM 164 NE2 GLN 43 6.271 18.973 9.161 1.00 0.00 ATOM 165 O GLN 43 6.764 15.607 13.149 1.00 0.00 ATOM 166 C GLN 43 7.460 16.485 13.588 1.00 0.00 ATOM 167 N ILE 44 7.115 17.228 14.606 1.00 0.00 ATOM 168 CA ILE 44 5.873 17.003 15.347 1.00 0.00 ATOM 169 CB ILE 44 5.857 17.787 16.673 1.00 0.00 ATOM 170 CG1 ILE 44 7.022 17.352 17.564 1.00 0.00 ATOM 171 CG2 ILE 44 4.557 17.537 17.424 1.00 0.00 ATOM 172 CD1 ILE 44 6.991 15.887 17.937 1.00 0.00 ATOM 173 O ILE 44 4.566 18.631 14.174 1.00 0.00 ATOM 174 C ILE 44 4.704 17.457 14.503 1.00 0.00 ATOM 175 N LEU 45 3.805 16.536 14.217 1.00 0.00 ATOM 176 CA LEU 45 2.540 16.908 13.554 1.00 0.00 ATOM 177 CB LEU 45 2.085 15.796 12.605 1.00 0.00 ATOM 178 CG LEU 45 0.858 16.101 11.745 1.00 0.00 ATOM 179 CD1 LEU 45 1.139 17.253 10.793 1.00 0.00 ATOM 180 CD2 LEU 45 0.468 14.886 10.917 1.00 0.00 ATOM 181 O LEU 45 0.494 17.914 14.316 1.00 0.00 ATOM 182 C LEU 45 1.415 17.145 14.583 1.00 0.00 ATOM 183 N SER 46 1.400 16.397 15.704 1.00 0.00 ATOM 184 CA SER 46 0.469 16.707 16.811 1.00 0.00 ATOM 185 CB SER 46 -0.777 15.822 16.729 1.00 0.00 ATOM 186 OG SER 46 -1.657 16.079 17.809 1.00 0.00 ATOM 187 O SER 46 1.612 15.329 18.327 1.00 0.00 ATOM 188 C SER 46 1.207 16.445 18.070 1.00 0.00 ATOM 189 N ALA 47 1.364 17.481 18.854 1.00 0.00 ATOM 190 CA ALA 47 2.100 17.402 20.088 1.00 0.00 ATOM 191 CB ALA 47 2.242 18.782 20.711 1.00 0.00 ATOM 192 O ALA 47 0.207 16.440 21.180 1.00 0.00 ATOM 193 C ALA 47 1.434 16.514 21.110 1.00 0.00 ATOM 194 N LYS 48 2.249 15.840 21.941 1.00 0.00 ATOM 195 CA LYS 48 1.768 15.127 23.106 1.00 0.00 ATOM 196 CB LYS 48 2.867 14.228 23.674 1.00 0.00 ATOM 197 CG LYS 48 3.230 13.052 22.781 1.00 0.00 ATOM 198 CD LYS 48 4.347 12.220 23.391 1.00 0.00 ATOM 199 CE LYS 48 4.687 11.025 22.514 1.00 0.00 ATOM 200 NZ LYS 48 5.790 10.208 23.092 1.00 0.00 ATOM 201 O LYS 48 0.701 15.517 25.235 1.00 0.00 ATOM 202 C LYS 48 1.311 16.022 24.257 1.00 0.00 ATOM 203 N PRO 49 1.697 17.280 24.180 1.00 0.00 ATOM 204 CA PRO 49 1.520 18.199 25.294 1.00 0.00 ATOM 205 CB PRO 49 0.320 17.631 26.054 1.00 0.00 ATOM 206 CG PRO 49 0.394 16.159 25.825 1.00 0.00 ATOM 207 CD PRO 49 0.897 15.980 24.419 1.00 0.00 ATOM 208 O PRO 49 2.841 19.099 27.129 1.00 0.00 ATOM 209 C PRO 49 2.770 18.269 26.208 1.00 0.00 ATOM 210 N ALA 50 3.759 17.387 25.968 1.00 0.00 ATOM 211 CA ALA 50 4.996 17.383 26.742 1.00 0.00 ATOM 212 CB ALA 50 5.139 16.077 27.508 1.00 0.00 ATOM 213 O ALA 50 6.437 16.671 24.954 1.00 0.00 ATOM 214 C ALA 50 6.132 17.538 25.776 1.00 0.00 ATOM 215 N ASN 51 6.772 18.679 25.813 1.00 0.00 ATOM 216 CA ASN 51 7.774 18.962 24.788 1.00 0.00 ATOM 217 CB ASN 51 8.311 20.387 24.942 1.00 0.00 ATOM 218 CG ASN 51 7.307 21.436 24.508 1.00 0.00 ATOM 219 ND2 ASN 51 7.501 22.666 24.969 1.00 0.00 ATOM 220 OD1 ASN 51 6.370 21.142 23.765 1.00 0.00 ATOM 221 O ASN 51 9.507 17.655 23.827 1.00 0.00 ATOM 222 C ASN 51 9.012 18.024 24.823 1.00 0.00 ATOM 223 N MET 52 9.520 17.624 25.989 1.00 0.00 ATOM 224 CA MET 52 10.619 16.676 25.988 1.00 0.00 ATOM 225 CB MET 52 11.097 16.409 27.416 1.00 0.00 ATOM 226 CG MET 52 11.801 17.589 28.066 1.00 0.00 ATOM 227 SD MET 52 13.291 18.084 27.182 1.00 0.00 ATOM 228 CE MET 52 14.359 16.683 27.508 1.00 0.00 ATOM 229 O MET 52 11.087 14.708 24.667 1.00 0.00 ATOM 230 C MET 52 10.266 15.310 25.381 1.00 0.00 ATOM 231 N PHE 53 9.078 14.782 25.653 1.00 0.00 ATOM 232 CA PHE 53 8.697 13.543 24.945 1.00 0.00 ATOM 233 CB PHE 53 7.336 13.043 25.435 1.00 0.00 ATOM 234 CG PHE 53 7.396 12.308 26.743 1.00 0.00 ATOM 235 CD1 PHE 53 7.068 12.946 27.927 1.00 0.00 ATOM 236 CD2 PHE 53 7.781 10.979 26.791 1.00 0.00 ATOM 237 CE1 PHE 53 7.123 12.270 29.132 1.00 0.00 ATOM 238 CE2 PHE 53 7.837 10.304 27.995 1.00 0.00 ATOM 239 CZ PHE 53 7.510 10.943 29.162 1.00 0.00 ATOM 240 O PHE 53 9.145 12.996 22.703 1.00 0.00 ATOM 241 C PHE 53 8.601 13.759 23.478 1.00 0.00 ATOM 242 N GLU 54 7.956 14.851 23.061 1.00 0.00 ATOM 243 CA GLU 54 7.913 15.151 21.651 1.00 0.00 ATOM 244 CB GLU 54 7.282 16.525 21.416 1.00 0.00 ATOM 245 CG GLU 54 5.768 16.543 21.540 1.00 0.00 ATOM 246 CD GLU 54 5.183 17.930 21.357 1.00 0.00 ATOM 247 OE1 GLU 54 5.508 18.583 20.344 1.00 0.00 ATOM 248 OE2 GLU 54 4.402 18.366 22.229 1.00 0.00 ATOM 249 O GLU 54 9.553 14.603 19.942 1.00 0.00 ATOM 250 C GLU 54 9.318 15.175 20.996 1.00 0.00 ATOM 251 N ARG 55 10.229 15.899 21.627 1.00 0.00 ATOM 252 CA ARG 55 11.557 16.029 21.084 1.00 0.00 ATOM 253 CB ARG 55 12.386 17.005 21.921 1.00 0.00 ATOM 254 CG ARG 55 11.961 18.457 21.783 1.00 0.00 ATOM 255 CD ARG 55 12.776 19.359 22.696 1.00 0.00 ATOM 256 NE ARG 55 12.361 20.756 22.597 1.00 0.00 ATOM 257 CZ ARG 55 12.861 21.740 23.340 1.00 0.00 ATOM 258 NH1 ARG 55 12.422 22.981 23.180 1.00 0.00 ATOM 259 NH2 ARG 55 13.797 21.478 24.242 1.00 0.00 ATOM 260 O ARG 55 12.988 14.353 20.140 1.00 0.00 ATOM 261 C ARG 55 12.246 14.671 21.084 1.00 0.00 ATOM 262 N GLU 56 12.004 13.863 22.096 1.00 0.00 ATOM 263 CA GLU 56 12.641 12.517 22.143 1.00 0.00 ATOM 264 CB GLU 56 12.332 11.825 23.471 1.00 0.00 ATOM 265 CG GLU 56 13.025 12.447 24.673 1.00 0.00 ATOM 266 CD GLU 56 12.624 11.794 25.981 1.00 0.00 ATOM 267 OE1 GLU 56 11.756 10.895 25.954 1.00 0.00 ATOM 268 OE2 GLU 56 13.177 12.180 27.032 1.00 0.00 ATOM 269 O GLU 56 12.914 10.765 20.522 1.00 0.00 ATOM 270 C GLU 56 12.163 11.586 21.031 1.00 0.00 ATOM 271 N VAL 57 10.916 11.729 20.626 1.00 0.00 ATOM 272 CA VAL 57 10.439 10.983 19.484 1.00 0.00 ATOM 273 CB VAL 57 8.910 11.085 19.342 1.00 0.00 ATOM 274 CG1 VAL 57 8.452 10.454 18.037 1.00 0.00 ATOM 275 CG2 VAL 57 8.219 10.367 20.491 1.00 0.00 ATOM 276 O VAL 57 11.413 10.574 17.366 1.00 0.00 ATOM 277 C VAL 57 10.998 11.426 18.145 1.00 0.00 ATOM 278 N LYS 58 11.079 12.727 17.931 1.00 0.00 ATOM 279 CA LYS 58 11.683 13.279 16.731 1.00 0.00 ATOM 280 CB LYS 58 11.615 14.807 16.751 1.00 0.00 ATOM 281 CG LYS 58 10.219 15.368 16.540 1.00 0.00 ATOM 282 CD LYS 58 10.243 16.885 16.436 1.00 0.00 ATOM 283 CE LYS 58 10.491 17.528 17.791 1.00 0.00 ATOM 284 NZ LYS 58 10.432 19.013 17.723 1.00 0.00 ATOM 285 O LYS 58 13.596 12.368 15.617 1.00 0.00 ATOM 286 C LYS 58 13.161 12.847 16.648 1.00 0.00 ATOM 287 N ASN 59 13.890 12.921 17.752 1.00 0.00 ATOM 288 CA ASN 59 15.318 12.535 17.724 1.00 0.00 ATOM 289 CB ASN 59 15.979 12.831 19.072 1.00 0.00 ATOM 290 CG ASN 59 16.191 14.315 19.304 1.00 0.00 ATOM 291 ND2 ASN 59 16.345 14.700 20.565 1.00 0.00 ATOM 292 OD1 ASN 59 16.216 15.103 18.358 1.00 0.00 ATOM 293 O ASN 59 16.375 10.639 16.704 1.00 0.00 ATOM 294 C ASN 59 15.479 11.078 17.440 1.00 0.00 ATOM 295 N ALA 60 14.580 10.268 17.998 1.00 0.00 ATOM 296 CA ALA 60 14.647 8.846 17.793 1.00 0.00 ATOM 297 CB ALA 60 13.596 8.139 18.636 1.00 0.00 ATOM 298 O ALA 60 15.092 7.631 15.747 1.00 0.00 ATOM 299 C ALA 60 14.397 8.513 16.309 1.00 0.00 ATOM 300 N MET 61 13.423 9.184 15.694 1.00 0.00 ATOM 301 CA MET 61 13.173 8.939 14.312 1.00 0.00 ATOM 302 CB MET 61 12.053 9.848 13.801 1.00 0.00 ATOM 303 CG MET 61 10.678 9.507 14.352 1.00 0.00 ATOM 304 SD MET 61 10.070 7.915 13.765 1.00 0.00 ATOM 305 CE MET 61 9.824 8.265 12.027 1.00 0.00 ATOM 306 O MET 61 14.825 8.466 12.638 1.00 0.00 ATOM 307 C MET 61 14.473 9.225 13.508 1.00 0.00 ATOM 308 N ARG 62 14.954 10.451 13.663 1.00 0.00 ATOM 309 CA ARG 62 16.196 10.857 12.882 1.00 0.00 ATOM 310 CB ARG 62 16.674 12.243 13.319 1.00 0.00 ATOM 311 CG ARG 62 15.767 13.380 12.877 1.00 0.00 ATOM 312 CD ARG 62 16.273 14.720 13.387 1.00 0.00 ATOM 313 NE ARG 62 15.381 15.818 13.016 1.00 0.00 ATOM 314 CZ ARG 62 15.526 17.070 13.437 1.00 0.00 ATOM 315 NH1 ARG 62 14.667 18.002 13.046 1.00 0.00 ATOM 316 NH2 ARG 62 16.529 17.389 14.243 1.00 0.00 ATOM 317 O ARG 62 18.130 9.480 12.204 1.00 0.00 ATOM 318 C ARG 62 17.353 9.855 13.114 1.00 0.00 ATOM 319 N ARG 63 17.491 9.353 14.328 1.00 0.00 ATOM 320 CA ARG 63 18.513 8.465 14.635 1.00 0.00 ATOM 321 CB ARG 63 18.566 8.208 16.142 1.00 0.00 ATOM 322 CG ARG 63 19.050 9.395 16.959 1.00 0.00 ATOM 323 CD ARG 63 19.030 9.088 18.447 1.00 0.00 ATOM 324 NE ARG 63 19.435 10.239 19.248 1.00 0.00 ATOM 325 CZ ARG 63 19.301 10.314 20.569 1.00 0.00 ATOM 326 NH1 ARG 63 19.697 11.402 21.215 1.00 0.00 ATOM 327 NH2 ARG 63 18.770 9.301 21.241 1.00 0.00 ATOM 328 O ARG 63 19.370 6.328 13.916 1.00 0.00 ATOM 329 C ARG 63 18.395 7.087 13.974 1.00 0.00 ATOM 330 N TRP 64 17.220 6.728 13.496 1.00 0.00 ATOM 331 CA TRP 64 17.093 5.467 12.847 1.00 0.00 ATOM 332 CB TRP 64 15.625 5.173 12.529 1.00 0.00 ATOM 333 CG TRP 64 14.789 4.913 13.746 1.00 0.00 ATOM 334 CD1 TRP 64 15.233 4.754 15.026 1.00 0.00 ATOM 335 CD2 TRP 64 13.364 4.782 13.796 1.00 0.00 ATOM 336 CE2 TRP 64 13.014 4.544 15.139 1.00 0.00 ATOM 337 CE3 TRP 64 12.348 4.841 12.835 1.00 0.00 ATOM 338 NE1 TRP 64 14.174 4.531 15.871 1.00 0.00 ATOM 339 CZ2 TRP 64 11.692 4.366 15.546 1.00 0.00 ATOM 340 CZ3 TRP 64 11.041 4.665 13.243 1.00 0.00 ATOM 341 CH2 TRP 64 10.720 4.430 14.585 1.00 0.00 ATOM 342 O TRP 64 18.444 4.500 11.151 1.00 0.00 ATOM 343 C TRP 64 17.892 5.517 11.558 1.00 0.00 ATOM 344 N ARG 65 17.937 6.703 10.944 1.00 0.00 ATOM 345 CA ARG 65 18.839 6.957 9.810 1.00 0.00 ATOM 346 CB ARG 65 20.128 6.145 9.957 1.00 0.00 ATOM 347 CG ARG 65 20.998 6.569 11.128 1.00 0.00 ATOM 348 CD ARG 65 22.244 5.705 11.232 1.00 0.00 ATOM 349 NE ARG 65 23.083 6.088 12.365 1.00 0.00 ATOM 350 CZ ARG 65 24.209 5.468 12.704 1.00 0.00 ATOM 351 NH1 ARG 65 24.907 5.885 13.751 1.00 0.00 ATOM 352 NH2 ARG 65 24.634 4.431 11.995 1.00 0.00 ATOM 353 O ARG 65 18.015 7.411 7.593 1.00 0.00 ATOM 354 C ARG 65 18.256 6.595 8.445 1.00 0.00 ATOM 355 N TYR 66 17.931 5.322 8.340 1.00 0.00 ATOM 356 CA TYR 66 17.410 4.689 7.114 1.00 0.00 ATOM 357 CB TYR 66 18.561 4.274 6.195 1.00 0.00 ATOM 358 CG TYR 66 19.505 3.268 6.811 1.00 0.00 ATOM 359 CD1 TYR 66 19.289 1.905 6.662 1.00 0.00 ATOM 360 CD2 TYR 66 20.610 3.686 7.543 1.00 0.00 ATOM 361 CE1 TYR 66 20.148 0.978 7.222 1.00 0.00 ATOM 362 CE2 TYR 66 21.480 2.773 8.110 1.00 0.00 ATOM 363 CZ TYR 66 21.240 1.410 7.944 1.00 0.00 ATOM 364 OH TYR 66 22.095 0.489 8.503 1.00 0.00 ATOM 365 O TYR 66 16.903 2.620 8.130 1.00 0.00 ATOM 366 C TYR 66 16.583 3.443 7.310 1.00 0.00 ATOM 367 N GLU 67 15.648 3.253 6.419 1.00 0.00 ATOM 368 CA GLU 67 14.794 2.097 6.405 1.00 0.00 ATOM 369 CB GLU 67 13.369 2.480 6.812 1.00 0.00 ATOM 370 CG GLU 67 13.245 2.973 8.245 1.00 0.00 ATOM 371 CD GLU 67 11.831 3.393 8.595 1.00 0.00 ATOM 372 OE1 GLU 67 10.935 3.240 7.737 1.00 0.00 ATOM 373 OE2 GLU 67 11.617 3.874 9.728 1.00 0.00 ATOM 374 O GLU 67 13.782 1.795 4.296 1.00 0.00 ATOM 375 C GLU 67 14.795 1.537 4.988 1.00 0.00 ATOM 376 N PRO 68 15.889 0.858 4.558 1.00 0.00 ATOM 377 CA PRO 68 16.028 0.354 3.153 1.00 0.00 ATOM 378 CB PRO 68 17.398 -0.329 3.139 1.00 0.00 ATOM 379 CG PRO 68 17.649 -0.689 4.564 1.00 0.00 ATOM 380 CD PRO 68 17.039 0.410 5.388 1.00 0.00 ATOM 381 O PRO 68 14.626 -0.973 1.596 1.00 0.00 ATOM 382 C PRO 68 14.915 -0.648 2.757 1.00 0.00 ATOM 383 N GLY 69 14.262 -1.170 3.795 1.00 0.00 ATOM 384 CA GLY 69 13.070 -1.983 3.630 1.00 0.00 ATOM 385 O GLY 69 11.295 -1.893 2.029 1.00 0.00 ATOM 386 C GLY 69 12.076 -1.255 2.783 1.00 0.00 ATOM 387 N LYS 70 12.099 0.084 2.742 1.00 0.00 ATOM 388 CA LYS 70 11.152 0.725 1.931 1.00 0.00 ATOM 389 CB LYS 70 11.240 2.242 2.103 1.00 0.00 ATOM 390 CG LYS 70 10.870 2.732 3.493 1.00 0.00 ATOM 391 CD LYS 70 9.410 2.451 3.808 1.00 0.00 ATOM 392 CE LYS 70 9.014 3.032 5.155 1.00 0.00 ATOM 393 NZ LYS 70 7.601 2.716 5.502 1.00 0.00 ATOM 394 O LYS 70 10.472 0.621 -0.313 1.00 0.00 ATOM 395 C LYS 70 11.368 0.414 0.480 1.00 0.00 ATOM 396 N PRO 71 12.521 -0.116 0.122 1.00 0.00 ATOM 397 CA PRO 71 12.801 -0.278 -1.311 1.00 0.00 ATOM 398 CB PRO 71 14.297 -0.594 -1.363 1.00 0.00 ATOM 399 CG PRO 71 14.556 -1.375 -0.118 1.00 0.00 ATOM 400 CD PRO 71 13.737 -0.724 0.960 1.00 0.00 ATOM 401 O PRO 71 11.992 -1.628 -3.072 1.00 0.00 ATOM 402 C PRO 71 11.971 -1.399 -1.886 1.00 0.00 TER END