PFRMAT TS TARGET T0281 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 REMARK 6 REMARK 6 T0281 model 6 Tue Aug 31 13:05:44 2004 MODEL 6 PARENT 1lng_A 1ixk_A 1gef_A 1ipi_A 1p5h_A REMARK 7 REMARK 7 ALLPARENTS 1lng_A 1ixk_A 1gef_A 1ipi_A 1p5h_A 1pee_A 1lj9_A REMARK 7 ALLPARENTS 1aoy 1tbx_A 1b7y_B 1sdj_A 1euo_A 1jg5_A 1pm1_X REMARK 7 ALLPARENTS 1lng_A 1hh1_A 1g8s_A 1qip_A 1fbn_A 1vjf_A 1pp7_U REMARK 7 ALLPARENTS 1acf 1ccw_A 1r9c_A 1ecs_A 1bf5_A 1byl_A 1xan ATOM 2 N TRP 2 5.114 -10.534 0.218 1.00 0.00 ATOM 3 CA TRP 2 5.561 -10.628 1.587 1.00 0.00 ATOM 4 CB TRP 2 6.257 -9.332 2.013 1.00 0.00 ATOM 5 CG TRP 2 6.832 -9.389 3.395 1.00 0.00 ATOM 6 CD1 TRP 2 6.310 -8.828 4.524 1.00 0.00 ATOM 7 CD2 TRP 2 8.044 -10.042 3.795 1.00 0.00 ATOM 8 CE2 TRP 2 8.192 -9.836 5.180 1.00 0.00 ATOM 9 CE3 TRP 2 9.017 -10.781 3.116 1.00 0.00 ATOM 10 NE1 TRP 2 7.120 -9.091 5.603 1.00 0.00 ATOM 11 CZ2 TRP 2 9.272 -10.342 5.900 1.00 0.00 ATOM 12 CZ3 TRP 2 10.087 -11.282 3.833 1.00 0.00 ATOM 13 CH2 TRP 2 10.209 -11.062 5.209 1.00 0.00 ATOM 14 O TRP 2 3.387 -10.147 2.491 1.00 0.00 ATOM 15 C TRP 2 4.381 -10.869 2.529 1.00 0.00 ATOM 16 N MET 3 4.488 -11.872 3.383 1.00 0.00 ATOM 17 CA MET 3 3.426 -12.182 4.348 1.00 0.00 ATOM 18 CB MET 3 3.676 -13.545 4.998 1.00 0.00 ATOM 19 CG MET 3 3.611 -14.715 4.030 1.00 0.00 ATOM 20 SD MET 3 2.024 -14.830 3.180 1.00 0.00 ATOM 21 CE MET 3 0.944 -15.269 4.536 1.00 0.00 ATOM 22 O MET 3 4.394 -10.865 6.076 1.00 0.00 ATOM 23 C MET 3 3.388 -11.116 5.442 1.00 0.00 ATOM 24 N PRO 4 2.223 -10.514 5.671 1.00 0.00 ATOM 25 CA PRO 4 2.059 -9.418 6.649 1.00 0.00 ATOM 26 CB PRO 4 1.989 -10.134 8.000 1.00 0.00 ATOM 27 CG PRO 4 2.754 -11.397 7.793 1.00 0.00 ATOM 28 CD PRO 4 2.495 -11.815 6.373 1.00 0.00 ATOM 29 O PRO 4 4.046 -8.394 7.501 1.00 0.00 ATOM 30 C PRO 4 3.233 -8.451 6.594 1.00 0.00 ATOM 31 N PRO 5 3.321 -7.686 5.519 1.00 0.00 ATOM 32 CA PRO 5 4.462 -6.789 5.313 1.00 0.00 ATOM 33 CB PRO 5 4.320 -6.338 3.858 1.00 0.00 ATOM 34 CG PRO 5 2.859 -6.442 3.576 1.00 0.00 ATOM 35 CD PRO 5 2.367 -7.630 4.355 1.00 0.00 ATOM 36 O PRO 5 3.472 -4.970 6.559 1.00 0.00 ATOM 37 C PRO 5 4.499 -5.569 6.229 1.00 0.00 ATOM 38 N ARG 6 5.687 -5.151 6.612 1.00 0.00 ATOM 39 CA ARG 6 5.742 -4.017 7.523 1.00 0.00 ATOM 40 CB ARG 6 6.804 -4.246 8.600 1.00 0.00 ATOM 41 CG ARG 6 6.493 -5.396 9.543 1.00 0.00 ATOM 42 CD ARG 6 7.567 -5.540 10.611 1.00 0.00 ATOM 43 NE ARG 6 7.358 -6.725 11.440 1.00 0.00 ATOM 44 CZ ARG 6 8.143 -7.075 12.453 1.00 0.00 ATOM 45 NH1 ARG 6 7.876 -8.169 13.152 1.00 0.00 ATOM 46 NH2 ARG 6 9.194 -6.329 12.766 1.00 0.00 ATOM 47 O ARG 6 6.936 -2.635 5.970 1.00 0.00 ATOM 48 C ARG 6 6.085 -2.703 6.841 1.00 0.00 ATOM 49 N PRO 7 5.424 -1.637 7.259 1.00 0.00 ATOM 50 CA PRO 7 5.712 -0.328 6.690 1.00 0.00 ATOM 51 CB PRO 7 4.749 0.612 7.418 1.00 0.00 ATOM 52 CG PRO 7 3.606 -0.261 7.818 1.00 0.00 ATOM 53 CD PRO 7 4.207 -1.589 8.184 1.00 0.00 ATOM 54 O PRO 7 7.781 0.708 6.157 1.00 0.00 ATOM 55 C PRO 7 7.176 0.033 6.952 1.00 0.00 ATOM 56 N GLU 8 7.721 -0.424 8.076 1.00 0.00 ATOM 57 CA GLU 8 9.134 -0.242 8.427 1.00 0.00 ATOM 58 CB GLU 8 9.446 -0.917 9.765 1.00 0.00 ATOM 59 CG GLU 8 8.834 -0.219 10.969 1.00 0.00 ATOM 60 CD GLU 8 9.059 -0.982 12.260 1.00 0.00 ATOM 61 OE1 GLU 8 9.628 -2.092 12.202 1.00 0.00 ATOM 62 OE2 GLU 8 8.666 -0.469 13.329 1.00 0.00 ATOM 63 O GLU 8 11.030 -0.265 6.955 1.00 0.00 ATOM 64 C GLU 8 10.042 -0.861 7.347 1.00 0.00 ATOM 65 N GLU 9 9.721 -2.073 6.892 1.00 0.00 ATOM 66 CA GLU 9 10.447 -2.680 5.779 1.00 0.00 ATOM 67 CB GLU 9 10.026 -4.140 5.597 1.00 0.00 ATOM 68 CG GLU 9 10.495 -5.064 6.709 1.00 0.00 ATOM 69 CD GLU 9 9.957 -6.474 6.559 1.00 0.00 ATOM 70 OE1 GLU 9 9.160 -6.709 5.628 1.00 0.00 ATOM 71 OE2 GLU 9 10.332 -7.342 7.375 1.00 0.00 ATOM 72 O GLU 9 11.009 -1.631 3.661 1.00 0.00 ATOM 73 C GLU 9 10.129 -1.890 4.481 1.00 0.00 ATOM 74 N VAL 10 8.880 -1.512 4.263 1.00 0.00 ATOM 75 CA VAL 10 8.585 -0.856 2.989 1.00 0.00 ATOM 76 CB VAL 10 7.086 -0.521 2.861 1.00 0.00 ATOM 77 CG1 VAL 10 6.835 0.333 1.628 1.00 0.00 ATOM 78 CG2 VAL 10 6.264 -1.794 2.742 1.00 0.00 ATOM 79 O VAL 10 9.940 0.725 1.831 1.00 0.00 ATOM 80 C VAL 10 9.365 0.440 2.860 1.00 0.00 ATOM 81 N ALA 11 9.385 1.210 3.948 1.00 0.00 ATOM 82 CA ALA 11 10.129 2.459 4.028 1.00 0.00 ATOM 83 CB ALA 11 9.922 3.115 5.384 1.00 0.00 ATOM 84 O ALA 11 12.298 2.955 3.081 1.00 0.00 ATOM 85 C ALA 11 11.649 2.237 3.838 1.00 0.00 ATOM 86 N ARG 12 12.211 1.230 4.495 1.00 0.00 ATOM 87 CA ARG 12 13.639 0.973 4.363 1.00 0.00 ATOM 88 CB ARG 12 14.049 -0.227 5.220 1.00 0.00 ATOM 89 CG ARG 12 14.016 0.040 6.716 1.00 0.00 ATOM 90 CD ARG 12 14.390 -1.204 7.507 1.00 0.00 ATOM 91 NE ARG 12 14.315 -0.979 8.949 1.00 0.00 ATOM 92 CZ ARG 12 14.537 -1.917 9.863 1.00 0.00 ATOM 93 NH1 ARG 12 14.446 -1.620 11.153 1.00 0.00 ATOM 94 NH2 ARG 12 14.848 -3.150 9.487 1.00 0.00 ATOM 95 O ARG 12 14.966 1.219 2.363 1.00 0.00 ATOM 96 C ARG 12 14.006 0.669 2.903 1.00 0.00 ATOM 97 N LYS 13 13.210 -0.172 2.260 1.00 0.00 ATOM 98 CA LYS 13 13.444 -0.518 0.868 1.00 0.00 ATOM 99 CB LYS 13 12.384 -1.504 0.376 1.00 0.00 ATOM 100 CG LYS 13 12.526 -2.905 0.950 1.00 0.00 ATOM 101 CD LYS 13 11.528 -3.864 0.320 1.00 0.00 ATOM 102 CE LYS 13 10.118 -3.606 0.827 1.00 0.00 ATOM 103 NZ LYS 13 9.144 -4.594 0.285 1.00 0.00 ATOM 104 O LYS 13 14.211 0.812 -0.973 1.00 0.00 ATOM 105 C LYS 13 13.397 0.696 -0.055 1.00 0.00 ATOM 106 N LEU 14 12.445 1.590 0.184 1.00 0.00 ATOM 107 CA LEU 14 12.285 2.759 -0.674 1.00 0.00 ATOM 108 CB LEU 14 11.008 3.520 -0.310 1.00 0.00 ATOM 109 CG LEU 14 9.686 2.809 -0.611 1.00 0.00 ATOM 110 CD1 LEU 14 8.512 3.605 -0.061 1.00 0.00 ATOM 111 CD2 LEU 14 9.491 2.650 -2.111 1.00 0.00 ATOM 112 O LEU 14 13.796 4.411 -1.505 1.00 0.00 ATOM 113 C LEU 14 13.446 3.727 -0.549 1.00 0.00 ATOM 114 N ARG 15 14.022 3.794 0.645 1.00 0.00 ATOM 115 CA ARG 15 15.131 4.691 0.891 1.00 0.00 ATOM 116 CB ARG 15 15.404 4.806 2.392 1.00 0.00 ATOM 117 CG ARG 15 16.514 5.780 2.748 1.00 0.00 ATOM 118 CD ARG 15 16.653 5.937 4.253 1.00 0.00 ATOM 119 NE ARG 15 17.715 6.871 4.612 1.00 0.00 ATOM 120 CZ ARG 15 18.085 7.139 5.861 1.00 0.00 ATOM 121 NH1 ARG 15 19.063 8.004 6.092 1.00 0.00 ATOM 122 NH2 ARG 15 17.474 6.542 6.875 1.00 0.00 ATOM 123 O ARG 15 17.110 4.865 -0.397 1.00 0.00 ATOM 124 C ARG 15 16.340 4.125 0.190 1.00 0.00 ATOM 125 N ARG 16 16.490 2.807 0.233 1.00 0.00 ATOM 126 CA ARG 16 17.587 2.174 -0.483 1.00 0.00 ATOM 127 CB ARG 16 17.510 0.652 -0.345 1.00 0.00 ATOM 128 CG ARG 16 17.842 0.139 1.047 1.00 0.00 ATOM 129 CD ARG 16 17.663 -1.369 1.136 1.00 0.00 ATOM 130 NE ARG 16 17.956 -1.877 2.473 1.00 0.00 ATOM 131 CZ ARG 16 17.773 -3.138 2.849 1.00 0.00 ATOM 132 NH1 ARG 16 18.068 -3.510 4.089 1.00 0.00 ATOM 133 NH2 ARG 16 17.298 -4.026 1.988 1.00 0.00 ATOM 134 O ARG 16 18.543 2.543 -2.650 1.00 0.00 ATOM 135 C ARG 16 17.524 2.533 -1.964 1.00 0.00 ATOM 136 N LEU 17 16.319 2.824 -2.450 1.00 0.00 ATOM 137 CA LEU 17 16.116 3.165 -3.855 1.00 0.00 ATOM 138 CB LEU 17 14.710 2.761 -4.308 1.00 0.00 ATOM 139 CG LEU 17 14.374 1.271 -4.228 1.00 0.00 ATOM 140 CD1 LEU 17 12.924 1.025 -4.615 1.00 0.00 ATOM 141 CD2 LEU 17 15.261 0.469 -5.168 1.00 0.00 ATOM 142 O LEU 17 16.002 5.078 -5.284 1.00 0.00 ATOM 143 C LEU 17 16.262 4.654 -4.163 1.00 0.00 ATOM 144 N GLY 18 16.652 5.446 -3.171 1.00 0.00 ATOM 145 CA GLY 18 16.883 6.861 -3.393 1.00 0.00 ATOM 146 O GLY 18 15.789 8.972 -3.369 1.00 0.00 ATOM 147 C GLY 18 15.683 7.766 -3.191 1.00 0.00 ATOM 148 N PHE 19 14.562 7.196 -2.757 1.00 0.00 ATOM 149 CA PHE 19 13.314 7.949 -2.617 1.00 0.00 ATOM 150 CB PHE 19 12.112 7.056 -2.935 1.00 0.00 ATOM 151 CG PHE 19 12.006 6.674 -4.384 1.00 0.00 ATOM 152 CD1 PHE 19 12.511 5.466 -4.834 1.00 0.00 ATOM 153 CD2 PHE 19 11.402 7.522 -5.295 1.00 0.00 ATOM 154 CE1 PHE 19 12.413 5.115 -6.167 1.00 0.00 ATOM 155 CE2 PHE 19 11.306 7.170 -6.628 1.00 0.00 ATOM 156 CZ PHE 19 11.808 5.972 -7.065 1.00 0.00 ATOM 157 O PHE 19 13.843 8.194 -0.287 1.00 0.00 ATOM 158 C PHE 19 13.090 8.512 -1.200 1.00 0.00 ATOM 159 N VAL 20 12.088 9.373 -1.019 1.00 0.00 ATOM 160 CA VAL 20 11.804 9.921 0.322 1.00 0.00 ATOM 161 CB VAL 20 11.812 11.462 0.315 1.00 0.00 ATOM 162 CG1 VAL 20 11.660 12.001 1.729 1.00 0.00 ATOM 163 CG2 VAL 20 13.119 11.984 -0.261 1.00 0.00 ATOM 164 O VAL 20 9.458 10.215 0.705 1.00 0.00 ATOM 165 C VAL 20 10.437 9.471 0.820 1.00 0.00 ATOM 166 N GLU 21 10.374 8.278 1.403 1.00 0.00 ATOM 167 CA GLU 21 9.099 7.711 1.842 1.00 0.00 ATOM 168 CB GLU 21 9.264 6.231 2.192 1.00 0.00 ATOM 169 CG GLU 21 10.138 5.976 3.410 1.00 0.00 ATOM 170 CD GLU 21 11.616 5.997 3.081 1.00 0.00 ATOM 171 OE1 GLU 21 11.961 6.278 1.914 1.00 0.00 ATOM 172 OE2 GLU 21 12.432 5.734 3.990 1.00 0.00 ATOM 173 O GLU 21 9.440 9.034 3.726 1.00 0.00 ATOM 174 C GLU 21 8.620 8.450 3.053 1.00 0.00 ATOM 175 N ARG 22 7.316 8.435 3.298 1.00 0.00 ATOM 176 CA ARG 22 6.731 9.038 4.472 1.00 0.00 ATOM 177 CB ARG 22 6.179 10.426 4.141 1.00 0.00 ATOM 178 CG ARG 22 5.566 11.149 5.330 1.00 0.00 ATOM 179 CD ARG 22 5.101 12.545 4.947 1.00 0.00 ATOM 180 NE ARG 22 4.493 13.248 6.074 1.00 0.00 ATOM 181 CZ ARG 22 3.201 13.194 6.378 1.00 0.00 ATOM 182 NH1 ARG 22 2.737 13.866 7.423 1.00 0.00 ATOM 183 NH2 ARG 22 2.375 12.468 5.637 1.00 0.00 ATOM 184 O ARG 22 4.698 7.791 4.177 1.00 0.00 ATOM 185 C ARG 22 5.600 8.116 4.937 1.00 0.00 ATOM 186 N MET 23 5.692 7.653 6.178 1.00 0.00 ATOM 187 CA MET 23 4.733 6.692 6.671 1.00 0.00 ATOM 188 CB MET 23 5.353 5.834 7.776 1.00 0.00 ATOM 189 CG MET 23 6.390 4.840 7.280 1.00 0.00 ATOM 190 SD MET 23 6.997 3.758 8.588 1.00 0.00 ATOM 191 CE MET 23 8.078 4.875 9.479 1.00 0.00 ATOM 192 O MET 23 3.671 8.460 7.836 1.00 0.00 ATOM 193 C MET 23 3.540 7.410 7.227 1.00 0.00 ATOM 194 N ALA 24 2.363 6.864 6.988 1.00 0.00 ATOM 195 CA ALA 24 1.178 7.398 7.620 1.00 0.00 ATOM 196 CB ALA 24 0.286 8.073 6.590 1.00 0.00 ATOM 197 O ALA 24 -0.135 5.451 7.532 1.00 0.00 ATOM 198 C ALA 24 0.489 6.219 8.239 1.00 0.00 ATOM 199 N LYS 25 0.612 6.069 9.549 1.00 0.00 ATOM 200 CA LYS 25 0.062 4.903 10.247 1.00 0.00 ATOM 201 CB LYS 25 0.689 4.765 11.636 1.00 0.00 ATOM 202 CG LYS 25 2.170 4.423 11.618 1.00 0.00 ATOM 203 CD LYS 25 2.729 4.312 13.027 1.00 0.00 ATOM 204 CE LYS 25 4.203 3.943 13.009 1.00 0.00 ATOM 205 NZ LYS 25 4.760 3.810 14.383 1.00 0.00 ATOM 206 O LYS 25 -2.089 3.905 10.688 1.00 0.00 ATOM 207 C LYS 25 -1.458 4.927 10.474 1.00 0.00 ATOM 208 N GLY 26 -2.028 6.105 10.379 1.00 0.00 ATOM 209 CA GLY 26 -3.429 6.327 10.623 1.00 0.00 ATOM 210 O GLY 26 -5.515 5.412 9.738 1.00 0.00 ATOM 211 C GLY 26 -4.372 5.803 9.491 1.00 0.00 ATOM 212 N GLY 27 -3.865 5.704 8.273 1.00 0.00 ATOM 213 CA GLY 27 -4.701 5.368 7.122 1.00 0.00 ATOM 214 O GLY 27 -4.496 2.993 7.340 1.00 0.00 ATOM 215 C GLY 27 -5.191 3.936 6.995 1.00 0.00 ATOM 219 N THR 32 -10.636 -1.455 0.933 1.00 0.00 ATOM 220 CA THR 32 -10.956 -2.852 0.751 1.00 0.00 ATOM 221 CB THR 32 -9.946 -3.545 -0.181 1.00 0.00 ATOM 222 CG2 THR 32 -9.936 -2.878 -1.548 1.00 0.00 ATOM 223 OG1 THR 32 -8.632 -3.459 0.385 1.00 0.00 ATOM 224 O THR 32 -11.605 -4.615 2.236 1.00 0.00 ATOM 225 C THR 32 -10.938 -3.592 2.100 1.00 0.00 ATOM 226 N HIS 33 -10.219 -3.056 3.090 1.00 0.00 ATOM 227 CA HIS 33 -10.219 -3.594 4.479 1.00 0.00 ATOM 228 CB HIS 33 -8.915 -4.340 4.764 1.00 0.00 ATOM 229 CG HIS 33 -8.662 -5.492 3.840 1.00 0.00 ATOM 230 CD2 HIS 33 -7.824 -5.720 2.672 1.00 0.00 ATOM 231 ND1 HIS 33 -9.290 -6.710 3.980 1.00 0.00 ATOM 232 CE1 HIS 33 -8.863 -7.537 3.009 1.00 0.00 ATOM 233 NE2 HIS 33 -7.983 -6.950 2.221 1.00 0.00 ATOM 234 O HIS 33 -9.450 -2.115 6.202 1.00 0.00 ATOM 235 C HIS 33 -10.362 -2.394 5.431 1.00 0.00 ATOM 236 N PRO 34 -11.457 -1.650 5.331 1.00 0.00 ATOM 237 CA PRO 34 -11.627 -0.428 6.124 1.00 0.00 ATOM 238 CB PRO 34 -13.025 0.067 5.747 1.00 0.00 ATOM 239 CG PRO 34 -13.739 -1.155 5.275 1.00 0.00 ATOM 240 CD PRO 34 -12.709 -1.998 4.580 1.00 0.00 ATOM 241 O PRO 34 -11.240 0.320 8.374 1.00 0.00 ATOM 242 C PRO 34 -11.538 -0.625 7.662 1.00 0.00 ATOM 243 N ASP 35 -11.793 -1.830 8.167 1.00 0.00 ATOM 244 CA ASP 35 -11.694 -2.088 9.618 1.00 0.00 ATOM 245 CB ASP 35 -12.450 -3.366 9.989 1.00 0.00 ATOM 246 CG ASP 35 -13.954 -3.196 9.911 1.00 0.00 ATOM 247 OD1 ASP 35 -14.417 -2.039 9.828 1.00 0.00 ATOM 248 OD2 ASP 35 -14.669 -4.219 9.933 1.00 0.00 ATOM 249 O ASP 35 -9.924 -2.078 11.231 1.00 0.00 ATOM 250 C ASP 35 -10.231 -2.260 10.071 1.00 0.00 ATOM 251 N GLY 36 -9.332 -2.594 9.142 1.00 0.00 ATOM 252 CA GLY 36 -7.927 -2.896 9.476 1.00 0.00 ATOM 253 O GLY 36 -6.631 -1.220 8.283 1.00 0.00 ATOM 254 C GLY 36 -6.965 -1.678 9.376 1.00 0.00 ATOM 255 N ARG 37 -6.553 -1.124 10.514 1.00 0.00 ATOM 256 CA ARG 37 -5.668 0.065 10.539 1.00 0.00 ATOM 257 CB ARG 37 -5.587 0.644 11.955 1.00 0.00 ATOM 258 CG ARG 37 -4.791 1.934 12.054 1.00 0.00 ATOM 259 CD ARG 37 -4.730 2.437 13.487 1.00 0.00 ATOM 260 NE ARG 37 -4.116 3.760 13.576 1.00 0.00 ATOM 261 CZ ARG 37 -3.941 4.426 14.712 1.00 0.00 ATOM 262 NH1 ARG 37 -3.374 5.625 14.699 1.00 0.00 ATOM 263 NH2 ARG 37 -4.333 3.893 15.861 1.00 0.00 ATOM 264 O ARG 37 -3.275 -0.221 10.911 1.00 0.00 ATOM 265 C ARG 37 -4.214 -0.232 10.095 1.00 0.00 ATOM 266 N ILE 38 -4.039 -0.445 8.787 1.00 0.00 ATOM 267 CA ILE 38 -2.772 -0.892 8.224 1.00 0.00 ATOM 268 CB ILE 38 -2.971 -1.571 6.854 1.00 0.00 ATOM 269 CG1 ILE 38 -3.745 -2.880 7.015 1.00 0.00 ATOM 270 CG2 ILE 38 -1.628 -1.879 6.213 1.00 0.00 ATOM 271 CD1 ILE 38 -4.202 -3.484 5.706 1.00 0.00 ATOM 272 O ILE 38 -0.552 -0.059 7.957 1.00 0.00 ATOM 273 C ILE 38 -1.751 0.204 7.986 1.00 0.00 ATOM 274 N VAL 39 -2.241 1.426 7.775 1.00 0.00 ATOM 275 CA VAL 39 -1.400 2.548 7.421 1.00 0.00 ATOM 276 CB VAL 39 -0.101 2.562 8.245 1.00 0.00 ATOM 277 CG1 VAL 39 -0.412 2.688 9.729 1.00 0.00 ATOM 278 CG2 VAL 39 0.685 1.279 8.025 1.00 0.00 ATOM 279 O VAL 39 -1.481 1.581 5.249 1.00 0.00 ATOM 280 C VAL 39 -1.023 2.478 5.940 1.00 0.00 ATOM 281 N VAL 40 -0.206 3.423 5.473 1.00 0.00 ATOM 282 CA VAL 40 0.323 3.413 4.117 1.00 0.00 ATOM 283 CB VAL 40 -0.688 3.995 3.112 1.00 0.00 ATOM 284 CG1 VAL 40 -1.920 3.106 3.019 1.00 0.00 ATOM 285 CG2 VAL 40 -1.130 5.384 3.545 1.00 0.00 ATOM 286 O VAL 40 1.946 5.014 4.957 1.00 0.00 ATOM 287 C VAL 40 1.611 4.251 4.025 1.00 0.00 ATOM 288 N VAL 41 2.295 4.125 2.884 1.00 0.00 ATOM 289 CA VAL 41 3.490 4.896 2.567 1.00 0.00 ATOM 290 CB VAL 41 4.692 3.979 2.275 1.00 0.00 ATOM 291 CG1 VAL 41 5.915 4.805 1.903 1.00 0.00 ATOM 292 CG2 VAL 41 5.033 3.142 3.498 1.00 0.00 ATOM 293 O VAL 41 2.855 5.341 0.283 1.00 0.00 ATOM 294 C VAL 41 3.297 5.792 1.327 1.00 0.00 ATOM 295 N PRO 42 3.595 7.076 1.474 1.00 0.00 ATOM 296 CA PRO 42 3.502 8.060 0.407 1.00 0.00 ATOM 297 CB PRO 42 2.768 9.237 1.052 1.00 0.00 ATOM 298 CG PRO 42 3.167 9.185 2.489 1.00 0.00 ATOM 299 CD PRO 42 3.396 7.733 2.805 1.00 0.00 ATOM 300 O PRO 42 5.750 8.643 0.866 1.00 0.00 ATOM 301 C PRO 42 4.932 8.386 0.002 1.00 0.00 ATOM 302 N PHE 43 5.226 8.337 -1.296 1.00 0.00 ATOM 303 CA PHE 43 6.533 8.685 -1.854 1.00 0.00 ATOM 304 CB PHE 43 7.403 7.434 -2.002 1.00 0.00 ATOM 305 CG PHE 43 6.827 6.402 -2.929 1.00 0.00 ATOM 306 CD1 PHE 43 7.161 6.397 -4.273 1.00 0.00 ATOM 307 CD2 PHE 43 5.955 5.438 -2.460 1.00 0.00 ATOM 308 CE1 PHE 43 6.633 5.447 -5.126 1.00 0.00 ATOM 309 CE2 PHE 43 5.426 4.487 -3.314 1.00 0.00 ATOM 310 CZ PHE 43 5.762 4.490 -4.642 1.00 0.00 ATOM 311 O PHE 43 5.461 8.788 -3.997 1.00 0.00 ATOM 312 C PHE 43 6.276 9.312 -3.213 1.00 0.00 ATOM 313 N HIS 44 6.999 10.377 -3.522 1.00 0.00 ATOM 314 CA HIS 44 6.864 10.994 -4.820 1.00 0.00 ATOM 315 CB HIS 44 7.441 12.410 -4.802 1.00 0.00 ATOM 316 CG HIS 44 7.114 13.211 -6.024 1.00 0.00 ATOM 317 CD2 HIS 44 6.275 14.364 -6.317 1.00 0.00 ATOM 318 ND1 HIS 44 7.650 12.930 -7.263 1.00 0.00 ATOM 319 CE1 HIS 44 7.174 13.816 -8.156 1.00 0.00 ATOM 320 NE2 HIS 44 6.348 14.678 -7.595 1.00 0.00 ATOM 321 O HIS 44 8.842 9.975 -5.672 1.00 0.00 ATOM 322 C HIS 44 7.629 10.122 -5.785 1.00 0.00 ATOM 323 N SER 45 6.926 9.521 -6.727 1.00 0.00 ATOM 324 CA SER 45 7.590 8.676 -7.687 1.00 0.00 ATOM 325 CB SER 45 7.406 7.202 -7.322 1.00 0.00 ATOM 326 OG SER 45 8.050 6.360 -8.263 1.00 0.00 ATOM 327 O SER 45 5.802 9.067 -9.243 1.00 0.00 ATOM 328 C SER 45 7.011 8.913 -9.079 1.00 0.00 ATOM 329 N GLY 46 7.858 8.937 -10.100 1.00 0.00 ATOM 330 CA GLY 46 7.356 9.273 -11.437 1.00 0.00 ATOM 331 O GLY 46 7.302 8.270 -13.585 1.00 0.00 ATOM 332 C GLY 46 7.538 8.124 -12.403 1.00 0.00 ATOM 333 N GLU 47 7.953 6.979 -11.892 1.00 0.00 ATOM 334 CA GLU 47 8.155 5.821 -12.738 1.00 0.00 ATOM 335 CB GLU 47 9.384 5.031 -12.282 1.00 0.00 ATOM 336 CG GLU 47 10.694 5.788 -12.423 1.00 0.00 ATOM 337 CD GLU 47 11.888 4.976 -11.961 1.00 0.00 ATOM 338 OE1 GLU 47 11.683 3.850 -11.461 1.00 0.00 ATOM 339 OE2 GLU 47 13.030 5.466 -12.098 1.00 0.00 ATOM 340 O GLU 47 5.893 5.264 -12.170 1.00 0.00 ATOM 341 C GLU 47 6.954 4.903 -12.685 1.00 0.00 ATOM 342 N LEU 48 7.119 3.711 -13.230 1.00 0.00 ATOM 343 CA LEU 48 6.067 2.714 -13.257 1.00 0.00 ATOM 344 CB LEU 48 6.489 1.511 -14.106 1.00 0.00 ATOM 345 CG LEU 48 5.438 0.416 -14.298 1.00 0.00 ATOM 346 CD1 LEU 48 4.257 0.939 -15.101 1.00 0.00 ATOM 347 CD2 LEU 48 6.030 -0.772 -15.041 1.00 0.00 ATOM 348 O LEU 48 6.670 1.798 -11.105 1.00 0.00 ATOM 349 C LEU 48 5.769 2.231 -11.827 1.00 0.00 ATOM 350 N PRO 49 4.497 2.278 -11.433 1.00 0.00 ATOM 351 CA PRO 49 4.112 1.906 -10.072 1.00 0.00 ATOM 352 CB PRO 49 2.638 2.304 -9.982 1.00 0.00 ATOM 353 CG PRO 49 2.482 3.390 -10.993 1.00 0.00 ATOM 354 CD PRO 49 3.380 3.023 -12.141 1.00 0.00 ATOM 355 O PRO 49 4.896 0.045 -8.753 1.00 0.00 ATOM 356 C PRO 49 4.272 0.417 -9.757 1.00 0.00 ATOM 357 N LYS 50 3.682 -0.426 -10.591 1.00 0.00 ATOM 358 CA LYS 50 3.769 -1.870 -10.402 1.00 0.00 ATOM 359 CB LYS 50 3.103 -2.605 -11.569 1.00 0.00 ATOM 360 CG LYS 50 1.589 -2.476 -11.600 1.00 0.00 ATOM 361 CD LYS 50 0.995 -3.228 -12.778 1.00 0.00 ATOM 362 CE LYS 50 -0.517 -3.080 -12.823 1.00 0.00 ATOM 363 NZ LYS 50 -1.111 -3.784 -13.993 1.00 0.00 ATOM 364 O LYS 50 5.583 -3.115 -9.489 1.00 0.00 ATOM 365 C LYS 50 5.210 -2.306 -10.325 1.00 0.00 ATOM 366 N GLY 51 6.018 -1.775 -11.219 1.00 0.00 ATOM 367 CA GLY 51 7.426 -2.126 -11.263 1.00 0.00 ATOM 368 O GLY 51 9.095 -2.352 -9.573 1.00 0.00 ATOM 369 C GLY 51 8.171 -1.677 -10.007 1.00 0.00 ATOM 370 N THR 52 7.800 -0.539 -9.424 1.00 0.00 ATOM 371 CA THR 52 8.427 -0.169 -8.168 1.00 0.00 ATOM 372 CB THR 52 7.977 1.229 -7.703 1.00 0.00 ATOM 373 CG2 THR 52 8.616 1.577 -6.367 1.00 0.00 ATOM 374 OG1 THR 52 8.368 2.207 -8.675 1.00 0.00 ATOM 375 O THR 52 8.848 -1.604 -6.255 1.00 0.00 ATOM 376 C THR 52 8.028 -1.206 -7.094 1.00 0.00 ATOM 377 N PHE 53 6.776 -1.660 -7.139 1.00 0.00 ATOM 378 CA PHE 53 6.306 -2.615 -6.123 1.00 0.00 ATOM 379 CB PHE 53 4.811 -2.889 -6.297 1.00 0.00 ATOM 380 CG PHE 53 4.248 -3.845 -5.284 1.00 0.00 ATOM 381 CD1 PHE 53 3.972 -3.427 -3.993 1.00 0.00 ATOM 382 CD2 PHE 53 3.995 -5.163 -5.622 1.00 0.00 ATOM 383 CE1 PHE 53 3.453 -4.305 -3.062 1.00 0.00 ATOM 384 CE2 PHE 53 3.477 -6.043 -4.689 1.00 0.00 ATOM 385 CZ PHE 53 3.208 -5.620 -3.415 1.00 0.00 ATOM 386 O PHE 53 7.416 -4.549 -5.301 1.00 0.00 ATOM 387 C PHE 53 7.071 -3.904 -6.282 1.00 0.00 ATOM 388 N LYS 54 7.361 -4.281 -7.524 1.00 0.00 ATOM 389 CA LYS 54 8.111 -5.512 -7.689 1.00 0.00 ATOM 390 CB LYS 54 8.225 -5.875 -9.172 1.00 0.00 ATOM 391 CG LYS 54 6.915 -6.324 -9.801 1.00 0.00 ATOM 392 CD LYS 54 7.102 -6.673 -11.270 1.00 0.00 ATOM 393 CE LYS 54 5.786 -7.089 -11.910 1.00 0.00 ATOM 394 NZ LYS 54 5.949 -7.411 -13.354 1.00 0.00 ATOM 395 O LYS 54 10.035 -6.284 -6.525 1.00 0.00 ATOM 396 C LYS 54 9.511 -5.345 -7.119 1.00 0.00 ATOM 397 N ARG 55 10.096 -4.155 -7.278 1.00 0.00 ATOM 398 CA ARG 55 11.460 -3.906 -6.821 1.00 0.00 ATOM 399 CB ARG 55 11.964 -2.562 -7.350 1.00 0.00 ATOM 400 CG ARG 55 12.242 -2.547 -8.844 1.00 0.00 ATOM 401 CD ARG 55 12.664 -1.165 -9.314 1.00 0.00 ATOM 402 NE ARG 55 12.931 -1.132 -10.751 1.00 0.00 ATOM 403 CZ ARG 55 13.239 -0.032 -11.429 1.00 0.00 ATOM 404 NH1 ARG 55 13.466 -0.097 -12.733 1.00 0.00 ATOM 405 NH2 ARG 55 13.322 1.133 -10.799 1.00 0.00 ATOM 406 O ARG 55 12.445 -4.470 -4.732 1.00 0.00 ATOM 407 C ARG 55 11.532 -3.874 -5.308 1.00 0.00 ATOM 408 N ILE 56 10.570 -3.176 -4.680 1.00 0.00 ATOM 409 CA ILE 56 10.431 -3.139 -3.235 1.00 0.00 ATOM 410 CB ILE 56 9.117 -2.458 -2.812 1.00 0.00 ATOM 411 CG1 ILE 56 9.154 -0.966 -3.157 1.00 0.00 ATOM 412 CG2 ILE 56 8.901 -2.601 -1.314 1.00 0.00 ATOM 413 CD1 ILE 56 7.814 -0.277 -3.030 1.00 0.00 ATOM 414 O ILE 56 11.166 -4.859 -1.754 1.00 0.00 ATOM 415 C ILE 56 10.435 -4.558 -2.692 1.00 0.00 ATOM 416 N LEU 57 9.615 -5.429 -3.275 1.00 0.00 ATOM 417 CA LEU 57 9.513 -6.805 -2.788 1.00 0.00 ATOM 418 CB LEU 57 8.497 -7.594 -3.618 1.00 0.00 ATOM 419 CG LEU 57 8.300 -9.060 -3.229 1.00 0.00 ATOM 420 CD1 LEU 57 7.777 -9.174 -1.805 1.00 0.00 ATOM 421 CD2 LEU 57 7.298 -9.731 -4.158 1.00 0.00 ATOM 422 O LEU 57 11.250 -8.248 -1.896 1.00 0.00 ATOM 423 C LEU 57 10.846 -7.566 -2.861 1.00 0.00 ATOM 424 N ARG 58 11.513 -7.464 -4.012 1.00 0.00 ATOM 425 CA ARG 58 12.824 -8.104 -4.217 1.00 0.00 ATOM 426 CB ARG 58 13.338 -7.830 -5.632 1.00 0.00 ATOM 427 CG ARG 58 12.576 -8.564 -6.723 1.00 0.00 ATOM 428 CD ARG 58 13.090 -8.190 -8.103 1.00 0.00 ATOM 429 NE ARG 58 12.348 -8.866 -9.165 1.00 0.00 ATOM 430 CZ ARG 58 12.547 -8.660 -10.464 1.00 0.00 ATOM 431 NH1 ARG 58 11.824 -9.320 -11.358 1.00 0.00 ATOM 432 NH2 ARG 58 13.467 -7.795 -10.864 1.00 0.00 ATOM 433 O ARG 58 14.670 -8.338 -2.687 1.00 0.00 ATOM 434 C ARG 58 13.871 -7.572 -3.220 1.00 0.00 ATOM 435 N ASP 59 13.874 -6.269 -2.963 1.00 0.00 ATOM 436 CA ASP 59 14.752 -5.742 -1.925 1.00 0.00 ATOM 437 CB ASP 59 14.584 -4.226 -1.802 1.00 0.00 ATOM 438 CG ASP 59 15.189 -3.476 -2.973 1.00 0.00 ATOM 439 OD1 ASP 59 15.908 -4.108 -3.776 1.00 0.00 ATOM 440 OD2 ASP 59 14.944 -2.256 -3.087 1.00 0.00 ATOM 441 O ASP 59 15.287 -6.950 0.068 1.00 0.00 ATOM 442 C ASP 59 14.425 -6.374 -0.569 1.00 0.00 ATOM 443 N ALA 60 13.177 -6.281 -0.130 1.00 0.00 ATOM 444 CA ALA 60 12.798 -6.861 1.151 1.00 0.00 ATOM 445 CB ALA 60 11.295 -6.764 1.353 1.00 0.00 ATOM 446 O ALA 60 13.747 -8.730 2.312 1.00 0.00 ATOM 447 C ALA 60 13.161 -8.346 1.311 1.00 0.00 ATOM 448 N GLY 61 12.806 -9.177 0.341 1.00 0.00 ATOM 449 CA GLY 61 13.169 -10.574 0.415 1.00 0.00 ATOM 450 O GLY 61 15.146 -11.908 0.261 1.00 0.00 ATOM 451 C GLY 61 14.679 -10.777 0.241 1.00 0.00 TER END