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 METHOD Although we had some super-secondary matches in the template library, METHOD we had to rely heavily on our "new-fold" cost functions for building METHOD models for target T0281. We ended up with several slightly different METHOD models that we have difficulty choosing among. METHOD METHOD This is try20-opt2.repack-nonPC, which has 4 strands and avoids the bulge in the METHOD edge strand. The backbone was built by undertaker and the undertaker METHOD model scores 3rd best on our unconstrained cost function, but this METHOD model, which has sidechains repacked by Rosetta, scores best on the METHOD Rosetta energy function. REMARK 6 REMARK 6 T0281 model 3 Tue Aug 31 13:08:11 2004 MODEL 3 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 1 N MET 1 -1.884 2.707 -2.394 1.00 0.00 ATOM 2 CA MET 1 -1.686 2.184 -3.779 1.00 0.00 ATOM 3 CB MET 1 -0.763 3.112 -4.567 1.00 0.00 ATOM 4 CG MET 1 -0.899 2.998 -6.079 1.00 0.00 ATOM 5 SD MET 1 0.291 4.027 -6.962 1.00 0.00 ATOM 6 CE MET 1 -0.436 5.649 -6.744 1.00 0.00 ATOM 7 O MET 1 -1.169 0.135 -4.808 1.00 0.00 ATOM 8 C MET 1 -1.119 0.768 -3.759 1.00 0.00 ATOM 9 N TRP 2 -0.121 0.544 -2.914 1.00 0.00 ATOM 10 CA TRP 2 0.513 -0.767 -2.817 1.00 0.00 ATOM 11 CB TRP 2 1.988 -0.677 -3.216 1.00 0.00 ATOM 12 CG TRP 2 2.676 -2.007 -3.263 1.00 0.00 ATOM 13 CD1 TRP 2 2.277 -3.109 -3.959 1.00 0.00 ATOM 14 CD2 TRP 2 3.886 -2.375 -2.589 1.00 0.00 ATOM 15 CE2 TRP 2 4.159 -3.713 -2.921 1.00 0.00 ATOM 16 CE3 TRP 2 4.765 -1.699 -1.733 1.00 0.00 ATOM 17 NE1 TRP 2 3.159 -4.141 -3.760 1.00 0.00 ATOM 18 CZ2 TRP 2 5.265 -4.390 -2.433 1.00 0.00 ATOM 19 CZ3 TRP 2 5.876 -2.377 -1.244 1.00 0.00 ATOM 20 CH2 TRP 2 6.118 -3.684 -1.585 1.00 0.00 ATOM 21 O TRP 2 0.296 -0.477 -0.484 1.00 0.00 ATOM 22 C TRP 2 0.358 -1.292 -1.393 1.00 0.00 ATOM 23 N MET 3 0.390 -2.589 -1.233 1.00 0.00 ATOM 24 CA MET 3 0.155 -3.200 0.084 1.00 0.00 ATOM 25 CB MET 3 -0.402 -4.613 -0.082 1.00 0.00 ATOM 26 CG MET 3 0.544 -5.585 -0.775 1.00 0.00 ATOM 27 SD MET 3 -0.244 -7.158 -1.172 1.00 0.00 ATOM 28 CE MET 3 1.161 -8.103 -1.754 1.00 0.00 ATOM 29 O MET 3 2.466 -3.693 0.425 1.00 0.00 ATOM 30 C MET 3 1.442 -3.225 0.906 1.00 0.00 ATOM 31 N PRO 4 1.495 -2.935 2.290 1.00 0.00 ATOM 32 CA PRO 4 2.692 -3.107 3.097 1.00 0.00 ATOM 33 CB PRO 4 3.071 -1.673 3.516 1.00 0.00 ATOM 34 CG PRO 4 2.447 -0.782 2.503 1.00 0.00 ATOM 35 CD PRO 4 1.167 -1.501 2.153 1.00 0.00 ATOM 36 O PRO 4 1.515 -3.487 5.079 1.00 0.00 ATOM 37 C PRO 4 2.319 -3.984 4.292 1.00 0.00 ATOM 38 N PRO 5 3.033 -5.059 4.585 1.00 0.00 ATOM 39 CA PRO 5 2.791 -5.773 5.838 1.00 0.00 ATOM 40 CB PRO 5 3.394 -7.143 5.593 1.00 0.00 ATOM 41 CG PRO 5 4.504 -6.844 4.615 1.00 0.00 ATOM 42 CD PRO 5 3.926 -5.825 3.680 1.00 0.00 ATOM 43 O PRO 5 3.159 -5.425 8.135 1.00 0.00 ATOM 44 C PRO 5 3.469 -5.083 6.999 1.00 0.00 ATOM 45 N ARG 6 4.383 -4.098 6.638 1.00 0.00 ATOM 46 CA ARG 6 5.083 -3.344 7.654 1.00 0.00 ATOM 47 CB ARG 6 6.151 -4.174 8.351 1.00 0.00 ATOM 48 CG ARG 6 6.823 -3.491 9.532 1.00 0.00 ATOM 49 CD ARG 6 7.791 -4.347 10.264 1.00 0.00 ATOM 50 NE ARG 6 8.466 -3.684 11.369 1.00 0.00 ATOM 51 CZ ARG 6 9.332 -4.284 12.208 1.00 0.00 ATOM 52 NH1 ARG 6 9.602 -5.566 12.098 1.00 0.00 ATOM 53 NH2 ARG 6 9.885 -3.556 13.162 1.00 0.00 ATOM 54 O ARG 6 6.617 -2.126 6.315 1.00 0.00 ATOM 55 C ARG 6 5.670 -2.053 7.108 1.00 0.00 ATOM 56 N PRO 7 5.150 -0.894 7.509 1.00 0.00 ATOM 57 CA PRO 7 5.627 0.349 6.926 1.00 0.00 ATOM 58 CB PRO 7 4.758 1.395 7.649 1.00 0.00 ATOM 59 CG PRO 7 3.475 0.655 7.908 1.00 0.00 ATOM 60 CD PRO 7 3.973 -0.689 8.381 1.00 0.00 ATOM 61 O PRO 7 7.821 1.040 6.227 1.00 0.00 ATOM 62 C PRO 7 7.118 0.548 7.114 1.00 0.00 ATOM 63 N GLU 8 7.645 0.134 8.249 1.00 0.00 ATOM 64 CA GLU 8 9.068 0.212 8.530 1.00 0.00 ATOM 65 CB GLU 8 9.359 -0.254 9.958 1.00 0.00 ATOM 66 CG GLU 8 8.841 0.682 11.041 1.00 0.00 ATOM 67 CD GLU 8 9.169 0.162 12.414 1.00 0.00 ATOM 68 OE1 GLU 8 8.887 -0.981 12.679 1.00 0.00 ATOM 69 OE2 GLU 8 9.803 0.871 13.160 1.00 0.00 ATOM 70 O GLU 8 10.943 -0.201 7.099 1.00 0.00 ATOM 71 C GLU 8 9.869 -0.617 7.535 1.00 0.00 ATOM 72 N GLU 9 9.369 -1.818 7.204 1.00 0.00 ATOM 73 CA GLU 9 10.059 -2.697 6.277 1.00 0.00 ATOM 74 CB GLU 9 9.439 -4.096 6.304 1.00 0.00 ATOM 75 CG GLU 9 10.137 -5.110 5.409 1.00 0.00 ATOM 76 CD GLU 9 9.508 -6.470 5.530 1.00 0.00 ATOM 77 OE1 GLU 9 8.578 -6.608 6.288 1.00 0.00 ATOM 78 OE2 GLU 9 9.883 -7.345 4.786 1.00 0.00 ATOM 79 O GLU 9 11.010 -2.067 4.162 1.00 0.00 ATOM 80 C GLU 9 10.001 -2.090 4.866 1.00 0.00 ATOM 81 N VAL 10 8.854 -1.523 4.508 1.00 0.00 ATOM 82 CA VAL 10 8.694 -0.882 3.206 1.00 0.00 ATOM 83 CB VAL 10 7.225 -0.503 2.938 1.00 0.00 ATOM 84 CG1 VAL 10 7.125 0.434 1.745 1.00 0.00 ATOM 85 CG2 VAL 10 6.387 -1.751 2.706 1.00 0.00 ATOM 86 O VAL 10 10.266 0.544 2.097 1.00 0.00 ATOM 87 C VAL 10 9.552 0.362 3.095 1.00 0.00 ATOM 88 N ALA 11 9.538 1.207 4.141 1.00 0.00 ATOM 89 CA ALA 11 10.392 2.401 4.104 1.00 0.00 ATOM 90 CB ALA 11 10.452 3.116 5.353 1.00 0.00 ATOM 91 O ALA 11 12.543 2.722 3.117 1.00 0.00 ATOM 92 C ALA 11 11.857 2.048 3.874 1.00 0.00 ATOM 93 N ARG 12 12.343 0.972 4.522 1.00 0.00 ATOM 94 CA ARG 12 13.739 0.575 4.362 1.00 0.00 ATOM 95 CB ARG 12 14.122 -0.567 5.292 1.00 0.00 ATOM 96 CG ARG 12 14.211 -0.192 6.762 1.00 0.00 ATOM 97 CD ARG 12 14.521 -1.329 7.666 1.00 0.00 ATOM 98 NE ARG 12 14.578 -0.980 9.076 1.00 0.00 ATOM 99 CZ ARG 12 14.773 -1.861 10.077 1.00 0.00 ATOM 100 NH1 ARG 12 14.890 -3.148 9.831 1.00 0.00 ATOM 101 NH2 ARG 12 14.817 -1.401 11.314 1.00 0.00 ATOM 102 O ARG 12 15.146 0.607 2.424 1.00 0.00 ATOM 103 C ARG 12 14.084 0.234 2.917 1.00 0.00 ATOM 104 N LYS 13 13.197 -0.460 2.254 1.00 0.00 ATOM 105 CA LYS 13 13.418 -0.835 0.856 1.00 0.00 ATOM 106 CB LYS 13 12.346 -1.820 0.389 1.00 0.00 ATOM 107 CG LYS 13 12.471 -3.216 0.984 1.00 0.00 ATOM 108 CD LYS 13 11.386 -4.142 0.455 1.00 0.00 ATOM 109 CE LYS 13 11.471 -5.519 1.097 1.00 0.00 ATOM 110 NZ LYS 13 12.711 -6.242 0.702 1.00 0.00 ATOM 111 O LYS 13 14.264 0.411 -1.001 1.00 0.00 ATOM 112 C LYS 13 13.443 0.339 -0.090 1.00 0.00 ATOM 113 N LEU 14 12.450 1.340 0.075 1.00 0.00 ATOM 114 CA LEU 14 12.397 2.485 -0.827 1.00 0.00 ATOM 115 CB LEU 14 10.999 3.116 -0.802 1.00 0.00 ATOM 116 CG LEU 14 9.849 2.171 -1.175 1.00 0.00 ATOM 117 CD1 LEU 14 8.536 2.940 -1.223 1.00 0.00 ATOM 118 CD2 LEU 14 10.143 1.519 -2.518 1.00 0.00 ATOM 119 O LEU 14 13.884 4.323 -1.362 1.00 0.00 ATOM 120 C LEU 14 13.431 3.551 -0.510 1.00 0.00 ATOM 121 N ARG 15 13.845 3.668 0.750 1.00 0.00 ATOM 122 CA ARG 15 14.898 4.648 1.042 1.00 0.00 ATOM 123 CB ARG 15 15.250 4.689 2.522 1.00 0.00 ATOM 124 CG ARG 15 16.268 5.750 2.909 1.00 0.00 ATOM 125 CD ARG 15 16.614 5.768 4.353 1.00 0.00 ATOM 126 NE ARG 15 15.509 6.109 5.235 1.00 0.00 ATOM 127 CZ ARG 15 15.472 5.839 6.554 1.00 0.00 ATOM 128 NH1 ARG 15 16.455 5.191 7.141 1.00 0.00 ATOM 129 NH2 ARG 15 14.408 6.219 7.239 1.00 0.00 ATOM 130 O ARG 15 16.784 5.356 -0.283 1.00 0.00 ATOM 131 C ARG 15 16.143 4.409 0.182 1.00 0.00 ATOM 132 N ARG 16 16.473 3.106 -0.028 1.00 0.00 ATOM 133 CA ARG 16 17.653 2.725 -0.809 1.00 0.00 ATOM 134 CB ARG 16 17.978 1.244 -0.674 1.00 0.00 ATOM 135 CG ARG 16 18.504 0.826 0.689 1.00 0.00 ATOM 136 CD ARG 16 18.763 -0.630 0.825 1.00 0.00 ATOM 137 NE ARG 16 19.212 -1.041 2.146 1.00 0.00 ATOM 138 CZ ARG 16 19.303 -2.321 2.559 1.00 0.00 ATOM 139 NH1 ARG 16 18.941 -3.313 1.776 1.00 0.00 ATOM 140 NH2 ARG 16 19.742 -2.551 3.785 1.00 0.00 ATOM 141 O ARG 16 18.427 3.289 -3.006 1.00 0.00 ATOM 142 C ARG 16 17.456 3.153 -2.263 1.00 0.00 ATOM 143 N LEU 17 16.221 3.352 -2.690 1.00 0.00 ATOM 144 CA LEU 17 16.000 3.746 -4.082 1.00 0.00 ATOM 145 CB LEU 17 14.800 2.988 -4.663 1.00 0.00 ATOM 146 CG LEU 17 14.942 1.460 -4.689 1.00 0.00 ATOM 147 CD1 LEU 17 13.656 0.824 -5.199 1.00 0.00 ATOM 148 CD2 LEU 17 16.121 1.074 -5.571 1.00 0.00 ATOM 149 O LEU 17 15.340 5.676 -5.284 1.00 0.00 ATOM 150 C LEU 17 15.785 5.240 -4.224 1.00 0.00 ATOM 151 N GLY 18 16.066 5.989 -3.159 1.00 0.00 ATOM 152 CA GLY 18 16.022 7.427 -3.182 1.00 0.00 ATOM 153 O GLY 18 14.505 9.246 -2.773 1.00 0.00 ATOM 154 C GLY 18 14.755 8.040 -2.668 1.00 0.00 ATOM 155 N PHE 19 13.853 7.242 -2.085 1.00 0.00 ATOM 156 CA PHE 19 12.584 7.858 -1.678 1.00 0.00 ATOM 157 CB PHE 19 11.436 6.856 -1.812 1.00 0.00 ATOM 158 CG PHE 19 11.097 6.511 -3.234 1.00 0.00 ATOM 159 CD1 PHE 19 11.870 5.606 -3.947 1.00 0.00 ATOM 160 CD2 PHE 19 10.004 7.088 -3.862 1.00 0.00 ATOM 161 CE1 PHE 19 11.559 5.287 -5.255 1.00 0.00 ATOM 162 CE2 PHE 19 9.690 6.772 -5.169 1.00 0.00 ATOM 163 CZ PHE 19 10.468 5.869 -5.866 1.00 0.00 ATOM 164 O PHE 19 13.310 7.658 0.557 1.00 0.00 ATOM 165 C PHE 19 12.703 8.371 -0.234 1.00 0.00 ATOM 166 N VAL 20 11.611 8.933 -0.613 1.00 0.00 ATOM 167 CA VAL 20 11.467 9.609 0.681 1.00 0.00 ATOM 168 CB VAL 20 11.470 11.141 0.521 1.00 0.00 ATOM 169 CG1 VAL 20 11.242 11.817 1.864 1.00 0.00 ATOM 170 CG2 VAL 20 12.779 11.610 -0.095 1.00 0.00 ATOM 171 O VAL 20 9.282 8.661 0.302 1.00 0.00 ATOM 172 C VAL 20 10.141 9.003 1.127 1.00 0.00 ATOM 173 N GLU 21 9.982 8.856 2.399 1.00 0.00 ATOM 174 CA GLU 21 8.741 8.276 2.966 1.00 0.00 ATOM 175 CB GLU 21 9.038 6.938 3.647 1.00 0.00 ATOM 176 CG GLU 21 9.600 7.062 5.056 1.00 0.00 ATOM 177 CD GLU 21 11.086 7.289 5.033 1.00 0.00 ATOM 178 OE1 GLU 21 11.633 7.408 3.963 1.00 0.00 ATOM 179 OE2 GLU 21 11.658 7.457 6.085 1.00 0.00 ATOM 180 O GLU 21 8.732 9.899 4.709 1.00 0.00 ATOM 181 C GLU 21 8.060 9.195 3.953 1.00 0.00 ATOM 182 N ARG 22 6.748 9.234 3.924 1.00 0.00 ATOM 183 CA ARG 22 5.998 10.044 4.864 1.00 0.00 ATOM 184 CB ARG 22 5.632 11.404 4.287 1.00 0.00 ATOM 185 CG ARG 22 4.884 12.322 5.238 1.00 0.00 ATOM 186 CD ARG 22 4.596 13.671 4.687 1.00 0.00 ATOM 187 NE ARG 22 3.846 14.540 5.581 1.00 0.00 ATOM 188 CZ ARG 22 3.566 15.835 5.333 1.00 0.00 ATOM 189 NH1 ARG 22 4.002 16.425 4.243 1.00 0.00 ATOM 190 NH2 ARG 22 2.862 16.503 6.229 1.00 0.00 ATOM 191 O ARG 22 4.111 8.604 4.509 1.00 0.00 ATOM 192 C ARG 22 4.788 9.236 5.319 1.00 0.00 ATOM 193 N MET 23 4.530 9.210 6.620 1.00 0.00 ATOM 194 CA MET 23 3.378 8.484 7.119 1.00 0.00 ATOM 195 CB MET 23 3.755 7.692 8.369 1.00 0.00 ATOM 196 CG MET 23 4.185 8.548 9.552 1.00 0.00 ATOM 197 SD MET 23 4.702 7.563 10.973 1.00 0.00 ATOM 198 CE MET 23 4.952 8.845 12.199 1.00 0.00 ATOM 199 O MET 23 2.411 10.444 8.112 1.00 0.00 ATOM 200 C MET 23 2.230 9.441 7.418 1.00 0.00 ATOM 201 N ALA 24 1.036 9.126 6.898 1.00 0.00 ATOM 202 CA ALA 24 -0.126 9.974 7.116 1.00 0.00 ATOM 203 CB ALA 24 -1.293 9.553 6.338 1.00 0.00 ATOM 204 O ALA 24 -1.455 10.584 9.032 1.00 0.00 ATOM 205 C ALA 24 -0.504 9.931 8.613 1.00 0.00 ATOM 206 N LYS 25 0.419 9.267 9.499 1.00 0.00 ATOM 207 CA LYS 25 0.235 9.279 10.942 1.00 0.00 ATOM 208 CB LYS 25 0.343 10.705 11.484 1.00 0.00 ATOM 209 CG LYS 25 1.723 11.333 11.333 1.00 0.00 ATOM 210 CD LYS 25 1.761 12.733 11.927 1.00 0.00 ATOM 211 CE LYS 25 3.139 13.362 11.774 1.00 0.00 ATOM 212 NZ LYS 25 3.199 14.722 12.375 1.00 0.00 ATOM 213 O LYS 25 -2.161 9.259 10.817 1.00 0.00 ATOM 214 C LYS 25 -1.127 8.649 11.166 1.00 0.00 ATOM 215 N GLY 26 -1.091 7.446 11.704 1.00 0.00 ATOM 216 CA GLY 26 -2.295 6.680 11.923 1.00 0.00 ATOM 217 O GLY 26 -3.761 5.364 10.556 1.00 0.00 ATOM 218 C GLY 26 -2.630 5.833 10.695 1.00 0.00 ATOM 219 N GLY 27 -1.689 5.701 9.755 1.00 0.00 ATOM 220 CA GLY 27 -1.917 4.844 8.603 1.00 0.00 ATOM 221 O GLY 27 -0.996 6.672 7.389 1.00 0.00 ATOM 222 C GLY 27 -1.441 5.518 7.344 1.00 0.00 ATOM 223 N HIS 28 -1.573 4.741 6.194 1.00 0.00 ATOM 224 CA HIS 28 -1.228 5.239 4.856 1.00 0.00 ATOM 225 CB HIS 28 -2.216 6.321 4.410 1.00 0.00 ATOM 226 CG HIS 28 -3.626 5.833 4.283 1.00 0.00 ATOM 227 CD2 HIS 28 -4.692 5.959 5.109 1.00 0.00 ATOM 228 ND1 HIS 28 -4.070 5.117 3.190 1.00 0.00 ATOM 229 CE1 HIS 28 -5.348 4.822 3.352 1.00 0.00 ATOM 230 NE2 HIS 28 -5.749 5.323 4.507 1.00 0.00 ATOM 231 O HIS 28 0.683 6.415 5.673 1.00 0.00 ATOM 232 C HIS 28 0.165 5.799 4.730 1.00 0.00 ATOM 233 N ARG 29 0.849 5.654 3.596 1.00 0.00 ATOM 234 CA ARG 29 2.156 6.279 3.458 1.00 0.00 ATOM 235 CB ARG 29 3.278 5.377 3.952 1.00 0.00 ATOM 236 CG ARG 29 3.421 5.305 5.464 1.00 0.00 ATOM 237 CD ARG 29 4.675 4.658 5.930 1.00 0.00 ATOM 238 NE ARG 29 4.800 4.558 7.375 1.00 0.00 ATOM 239 CZ ARG 29 5.844 3.998 8.016 1.00 0.00 ATOM 240 NH1 ARG 29 6.836 3.453 7.346 1.00 0.00 ATOM 241 NH2 ARG 29 5.835 3.989 9.337 1.00 0.00 ATOM 242 O ARG 29 1.959 6.023 1.099 1.00 0.00 ATOM 243 C ARG 29 2.356 6.717 2.029 1.00 0.00 ATOM 244 N LEU 30 2.974 7.893 1.855 1.00 0.00 ATOM 245 CA LEU 30 3.294 8.427 0.554 1.00 0.00 ATOM 246 CB LEU 30 2.544 9.745 0.323 1.00 0.00 ATOM 247 CG LEU 30 2.851 10.446 -1.006 1.00 0.00 ATOM 248 CD1 LEU 30 2.372 9.592 -2.171 1.00 0.00 ATOM 249 CD2 LEU 30 2.180 11.812 -1.027 1.00 0.00 ATOM 250 O LEU 30 5.361 9.362 1.255 1.00 0.00 ATOM 251 C LEU 30 4.797 8.626 0.428 1.00 0.00 ATOM 252 N TYR 31 5.292 7.997 -0.592 1.00 0.00 ATOM 253 CA TYR 31 6.716 8.160 -0.833 1.00 0.00 ATOM 254 CB TYR 31 7.344 6.827 -1.178 1.00 0.00 ATOM 255 CG TYR 31 7.307 5.893 0.004 1.00 0.00 ATOM 256 CD1 TYR 31 6.159 5.158 0.297 1.00 0.00 ATOM 257 CD2 TYR 31 8.396 5.790 0.866 1.00 0.00 ATOM 258 CE1 TYR 31 6.091 4.346 1.424 1.00 0.00 ATOM 259 CE2 TYR 31 8.339 4.979 2.000 1.00 0.00 ATOM 260 CZ TYR 31 7.185 4.266 2.272 1.00 0.00 ATOM 261 OH TYR 31 7.110 3.485 3.403 1.00 0.00 ATOM 262 O TYR 31 6.139 8.612 -3.128 1.00 0.00 ATOM 263 C TYR 31 6.916 8.834 -2.195 1.00 0.00 ATOM 264 N THR 32 7.926 9.643 -2.200 1.00 0.00 ATOM 265 CA THR 32 8.233 10.424 -3.385 1.00 0.00 ATOM 266 CB THR 32 7.833 11.900 -3.208 1.00 0.00 ATOM 267 CG2 THR 32 8.154 12.694 -4.465 1.00 0.00 ATOM 268 OG1 THR 32 6.428 11.989 -2.938 1.00 0.00 ATOM 269 O THR 32 10.597 10.346 -2.884 1.00 0.00 ATOM 270 C THR 32 9.714 10.357 -3.740 1.00 0.00 ATOM 271 N HIS 33 9.984 10.299 -5.036 1.00 0.00 ATOM 272 CA HIS 33 11.341 10.355 -5.575 1.00 0.00 ATOM 273 CB HIS 33 11.877 8.945 -5.841 1.00 0.00 ATOM 274 CG HIS 33 13.284 8.922 -6.354 1.00 0.00 ATOM 275 CD2 HIS 33 13.774 8.761 -7.605 1.00 0.00 ATOM 276 ND1 HIS 33 14.378 9.081 -5.530 1.00 0.00 ATOM 277 CE1 HIS 33 15.483 9.018 -6.254 1.00 0.00 ATOM 278 NE2 HIS 33 15.143 8.824 -7.515 1.00 0.00 ATOM 279 O HIS 33 10.884 10.663 -7.882 1.00 0.00 ATOM 280 C HIS 33 11.276 11.200 -6.843 1.00 0.00 ATOM 281 N PRO 34 11.683 12.522 -6.697 1.00 0.00 ATOM 282 CA PRO 34 11.413 13.422 -7.811 1.00 0.00 ATOM 283 CB PRO 34 12.158 13.217 -8.944 1.00 0.00 ATOM 284 CG PRO 34 13.021 11.977 -8.684 1.00 0.00 ATOM 285 CD PRO 34 13.285 12.097 -7.210 1.00 0.00 ATOM 286 O PRO 34 9.038 13.643 -7.490 1.00 0.00 ATOM 287 C PRO 34 9.971 13.344 -8.242 1.00 0.00 ATOM 288 N ASP 35 9.636 12.986 -9.548 1.00 0.00 ATOM 289 CA ASP 35 8.240 12.984 -9.972 1.00 0.00 ATOM 290 CB ASP 35 8.126 13.376 -11.448 1.00 0.00 ATOM 291 CG ASP 35 8.603 14.787 -11.762 1.00 0.00 ATOM 292 OD1 ASP 35 8.210 15.694 -11.068 1.00 0.00 ATOM 293 OD2 ASP 35 9.473 14.929 -12.588 1.00 0.00 ATOM 294 O ASP 35 6.409 11.458 -10.119 1.00 0.00 ATOM 295 C ASP 35 7.578 11.633 -9.751 1.00 0.00 ATOM 296 N GLY 36 8.331 10.676 -9.191 1.00 0.00 ATOM 297 CA GLY 36 7.716 9.371 -8.956 1.00 0.00 ATOM 298 O GLY 36 7.581 9.888 -6.642 1.00 0.00 ATOM 299 C GLY 36 6.987 9.399 -7.605 1.00 0.00 ATOM 300 N ARG 37 5.726 9.025 -7.549 1.00 0.00 ATOM 301 CA ARG 37 4.957 8.973 -6.320 1.00 0.00 ATOM 302 CB ARG 37 3.919 10.083 -6.244 1.00 0.00 ATOM 303 CG ARG 37 4.492 11.487 -6.135 1.00 0.00 ATOM 304 CD ARG 37 3.469 12.558 -6.026 1.00 0.00 ATOM 305 NE ARG 37 4.013 13.900 -5.896 1.00 0.00 ATOM 306 CZ ARG 37 3.275 15.027 -5.871 1.00 0.00 ATOM 307 NH1 ARG 37 1.968 14.983 -6.003 1.00 0.00 ATOM 308 NH2 ARG 37 3.902 16.182 -5.733 1.00 0.00 ATOM 309 O ARG 37 3.605 7.089 -7.028 1.00 0.00 ATOM 310 C ARG 37 4.346 7.584 -6.176 1.00 0.00 ATOM 311 N ILE 38 4.641 6.966 -4.965 1.00 0.00 ATOM 312 CA ILE 38 4.045 5.674 -4.654 1.00 0.00 ATOM 313 CB ILE 38 5.117 4.581 -4.494 1.00 0.00 ATOM 314 CG1 ILE 38 5.515 4.433 -3.023 1.00 0.00 ATOM 315 CG2 ILE 38 6.334 4.900 -5.348 1.00 0.00 ATOM 316 CD1 ILE 38 4.695 3.412 -2.269 1.00 0.00 ATOM 317 O ILE 38 3.789 6.322 -2.354 1.00 0.00 ATOM 318 C ILE 38 3.239 5.861 -3.370 1.00 0.00 ATOM 319 N VAL 39 2.015 5.322 -3.340 1.00 0.00 ATOM 320 CA VAL 39 1.183 5.388 -2.151 1.00 0.00 ATOM 321 CB VAL 39 -0.187 6.023 -2.454 1.00 0.00 ATOM 322 CG1 VAL 39 -1.059 6.028 -1.208 1.00 0.00 ATOM 323 CG2 VAL 39 -0.012 7.437 -2.986 1.00 0.00 ATOM 324 O VAL 39 0.998 3.005 -2.376 1.00 0.00 ATOM 325 C VAL 39 1.014 3.976 -1.611 1.00 0.00 ATOM 326 N VAL 40 1.125 3.882 -0.307 1.00 0.00 ATOM 327 CA VAL 40 0.972 2.598 0.351 1.00 0.00 ATOM 328 CB VAL 40 2.280 2.151 1.029 1.00 0.00 ATOM 329 CG1 VAL 40 3.297 1.711 -0.012 1.00 0.00 ATOM 330 CG2 VAL 40 2.847 3.273 1.885 1.00 0.00 ATOM 331 O VAL 40 -0.410 3.524 2.085 1.00 0.00 ATOM 332 C VAL 40 -0.119 2.536 1.414 1.00 0.00 ATOM 333 N VAL 41 -0.780 1.382 1.486 1.00 0.00 ATOM 334 CA VAL 41 -1.785 1.200 2.519 1.00 0.00 ATOM 335 CB VAL 41 -3.171 0.910 1.914 1.00 0.00 ATOM 336 CG1 VAL 41 -3.644 2.089 1.078 1.00 0.00 ATOM 337 CG2 VAL 41 -3.132 -0.357 1.073 1.00 0.00 ATOM 338 O VAL 41 -1.061 -1.014 2.813 1.00 0.00 ATOM 339 C VAL 41 -1.299 0.049 3.392 1.00 0.00 ATOM 340 N PRO 42 -1.683 0.054 4.667 1.00 0.00 ATOM 341 CA PRO 42 -1.269 -1.057 5.528 1.00 0.00 ATOM 342 CB PRO 42 -1.507 -0.516 6.941 1.00 0.00 ATOM 343 CG PRO 42 -1.527 0.943 6.793 1.00 0.00 ATOM 344 CD PRO 42 -2.135 1.217 5.457 1.00 0.00 ATOM 345 O PRO 42 -3.259 -2.256 5.027 1.00 0.00 ATOM 346 C PRO 42 -2.034 -2.317 5.165 1.00 0.00 ATOM 347 N PHE 43 -1.312 -3.405 4.956 1.00 0.00 ATOM 348 CA PHE 43 -1.972 -4.672 4.597 1.00 0.00 ATOM 349 CB PHE 43 -2.294 -4.723 3.041 1.00 0.00 ATOM 350 CG PHE 43 -3.331 -5.732 2.613 1.00 0.00 ATOM 351 CD1 PHE 43 -4.651 -5.605 3.033 1.00 0.00 ATOM 352 CD2 PHE 43 -2.985 -6.827 1.821 1.00 0.00 ATOM 353 CE1 PHE 43 -5.608 -6.552 2.676 1.00 0.00 ATOM 354 CE2 PHE 43 -3.941 -7.779 1.456 1.00 0.00 ATOM 355 CZ PHE 43 -5.251 -7.641 1.886 1.00 0.00 ATOM 356 O PHE 43 -0.544 -6.608 4.692 1.00 0.00 ATOM 357 C PHE 43 -1.225 -5.788 5.302 1.00 0.00 ATOM 358 N HIS 44 -1.059 -5.874 6.709 1.00 0.00 ATOM 359 CA HIS 44 -0.207 -6.834 7.416 1.00 0.00 ATOM 360 CB HIS 44 -0.435 -6.750 8.928 1.00 0.00 ATOM 361 CG HIS 44 0.409 -7.702 9.718 1.00 0.00 ATOM 362 CD2 HIS 44 0.096 -8.859 10.347 1.00 0.00 ATOM 363 ND1 HIS 44 1.758 -7.504 9.927 1.00 0.00 ATOM 364 CE1 HIS 44 2.237 -8.499 10.653 1.00 0.00 ATOM 365 NE2 HIS 44 1.250 -9.333 10.920 1.00 0.00 ATOM 366 O HIS 44 0.538 -9.088 6.937 1.00 0.00 ATOM 367 C HIS 44 -0.412 -8.284 6.974 1.00 0.00 ATOM 368 N SER 45 -1.664 -8.666 6.679 1.00 0.00 ATOM 369 CA SER 45 -1.955 -10.043 6.260 1.00 0.00 ATOM 370 CB SER 45 -3.431 -10.342 6.434 1.00 0.00 ATOM 371 OG SER 45 -4.227 -9.585 5.563 1.00 0.00 ATOM 372 O SER 45 -1.738 -11.451 4.329 1.00 0.00 ATOM 373 C SER 45 -1.551 -10.337 4.816 1.00 0.00 ATOM 374 N GLY 46 -1.152 -9.272 4.094 1.00 0.00 ATOM 375 CA GLY 46 -0.702 -9.442 2.721 1.00 0.00 ATOM 376 O GLY 46 1.400 -8.594 3.497 1.00 0.00 ATOM 377 C GLY 46 0.817 -9.402 2.768 1.00 0.00 ATOM 378 N GLU 47 1.385 -10.383 1.941 1.00 0.00 ATOM 379 CA GLU 47 2.844 -10.507 1.880 1.00 0.00 ATOM 380 CB GLU 47 3.253 -11.980 1.803 1.00 0.00 ATOM 381 CG GLU 47 2.943 -12.785 3.058 1.00 0.00 ATOM 382 CD GLU 47 3.446 -14.196 2.939 1.00 0.00 ATOM 383 OE1 GLU 47 4.625 -14.372 2.742 1.00 0.00 ATOM 384 OE2 GLU 47 2.676 -15.101 3.159 1.00 0.00 ATOM 385 O GLU 47 2.611 -10.002 -0.455 1.00 0.00 ATOM 386 C GLU 47 3.088 -9.663 0.628 1.00 0.00 ATOM 387 N LEU 48 3.979 -8.675 0.715 1.00 0.00 ATOM 388 CA LEU 48 4.281 -7.786 -0.404 1.00 0.00 ATOM 389 CB LEU 48 5.097 -6.581 0.082 1.00 0.00 ATOM 390 CG LEU 48 6.405 -6.926 0.805 1.00 0.00 ATOM 391 CD1 LEU 48 7.527 -7.112 -0.208 1.00 0.00 ATOM 392 CD2 LEU 48 6.747 -5.822 1.793 1.00 0.00 ATOM 393 O LEU 48 4.463 -8.521 -2.592 1.00 0.00 ATOM 394 C LEU 48 5.028 -8.531 -1.497 1.00 0.00 ATOM 395 N PRO 49 5.684 -9.640 -1.199 1.00 0.00 ATOM 396 CA PRO 49 6.463 -10.405 -2.171 1.00 0.00 ATOM 397 CB PRO 49 7.372 -11.296 -1.407 1.00 0.00 ATOM 398 CG PRO 49 7.594 -10.527 -0.118 1.00 0.00 ATOM 399 CD PRO 49 6.223 -9.937 0.185 1.00 0.00 ATOM 400 O PRO 49 5.995 -11.986 -3.922 1.00 0.00 ATOM 401 C PRO 49 5.560 -11.371 -2.922 1.00 0.00 ATOM 402 N LYS 50 4.278 -11.635 -2.454 1.00 0.00 ATOM 403 CA LYS 50 3.419 -12.624 -3.068 1.00 0.00 ATOM 404 CB LYS 50 3.189 -13.799 -2.116 1.00 0.00 ATOM 405 CG LYS 50 4.425 -14.652 -1.860 1.00 0.00 ATOM 406 CD LYS 50 4.113 -15.810 -0.924 1.00 0.00 ATOM 407 CE LYS 50 5.373 -16.577 -0.551 1.00 0.00 ATOM 408 NZ LYS 50 5.088 -17.693 0.391 1.00 0.00 ATOM 409 O LYS 50 1.185 -12.706 -3.915 1.00 0.00 ATOM 410 C LYS 50 2.090 -12.005 -3.476 1.00 0.00 ATOM 411 N GLY 51 2.107 -10.747 -3.912 1.00 0.00 ATOM 412 CA GLY 51 0.832 -10.061 -4.086 1.00 0.00 ATOM 413 O GLY 51 0.876 -9.948 -6.494 1.00 0.00 ATOM 414 C GLY 51 0.193 -9.985 -5.470 1.00 0.00 ATOM 415 N THR 52 -1.125 -9.986 -5.562 1.00 0.00 ATOM 416 CA THR 52 -1.668 -9.897 -6.904 1.00 0.00 ATOM 417 CB THR 52 -3.077 -10.514 -6.986 1.00 0.00 ATOM 418 CG2 THR 52 -3.041 -11.979 -6.582 1.00 0.00 ATOM 419 OG1 THR 52 -3.964 -9.802 -6.115 1.00 0.00 ATOM 420 O THR 52 -1.792 -7.862 -8.165 1.00 0.00 ATOM 421 C THR 52 -1.591 -8.368 -7.063 1.00 0.00 ATOM 422 N PHE 53 -1.550 -7.855 -5.751 1.00 0.00 ATOM 423 CA PHE 53 -1.400 -6.406 -5.796 1.00 0.00 ATOM 424 CB PHE 53 -0.921 -5.876 -4.443 1.00 0.00 ATOM 425 CG PHE 53 -2.029 -5.649 -3.455 1.00 0.00 ATOM 426 CD1 PHE 53 -2.531 -6.700 -2.702 1.00 0.00 ATOM 427 CD2 PHE 53 -2.571 -4.386 -3.275 1.00 0.00 ATOM 428 CE1 PHE 53 -3.551 -6.492 -1.791 1.00 0.00 ATOM 429 CE2 PHE 53 -3.589 -4.175 -2.366 1.00 0.00 ATOM 430 CZ PHE 53 -4.079 -5.231 -1.624 1.00 0.00 ATOM 431 O PHE 53 -0.631 -4.780 -7.385 1.00 0.00 ATOM 432 C PHE 53 -0.452 -5.882 -6.864 1.00 0.00 ATOM 433 N LYS 54 0.617 -6.625 -7.134 1.00 0.00 ATOM 434 CA LYS 54 1.544 -6.215 -8.174 1.00 0.00 ATOM 435 CB LYS 54 2.739 -7.169 -8.233 1.00 0.00 ATOM 436 CG LYS 54 3.948 -6.714 -7.427 1.00 0.00 ATOM 437 CD LYS 54 3.905 -7.260 -6.009 1.00 0.00 ATOM 438 CE LYS 54 4.237 -8.745 -5.976 1.00 0.00 ATOM 439 NZ LYS 54 5.684 -8.998 -6.210 1.00 0.00 ATOM 440 O LYS 54 0.829 -5.146 -10.182 1.00 0.00 ATOM 441 C LYS 54 0.811 -6.169 -9.504 1.00 0.00 ATOM 442 N ARG 55 -0.030 -7.148 -9.724 1.00 0.00 ATOM 443 CA ARG 55 -0.793 -7.199 -10.962 1.00 0.00 ATOM 444 CB ARG 55 -1.520 -8.524 -11.134 1.00 0.00 ATOM 445 CG ARG 55 -0.620 -9.713 -11.432 1.00 0.00 ATOM 446 CD ARG 55 -1.333 -11.013 -11.523 1.00 0.00 ATOM 447 NE ARG 55 -0.472 -12.155 -11.791 1.00 0.00 ATOM 448 CZ ARG 55 -0.889 -13.435 -11.823 1.00 0.00 ATOM 449 NH1 ARG 55 -2.140 -13.748 -11.569 1.00 0.00 ATOM 450 NH2 ARG 55 0.002 -14.374 -12.094 1.00 0.00 ATOM 451 O ARG 55 -1.955 -5.479 -12.195 1.00 0.00 ATOM 452 C ARG 55 -1.765 -6.027 -11.095 1.00 0.00 ATOM 453 N ILE 56 -2.319 -5.650 -9.952 1.00 0.00 ATOM 454 CA ILE 56 -3.276 -4.530 -9.961 1.00 0.00 ATOM 455 CB ILE 56 -3.915 -4.415 -8.554 1.00 0.00 ATOM 456 CG1 ILE 56 -4.766 -5.658 -8.279 1.00 0.00 ATOM 457 CG2 ILE 56 -4.739 -3.143 -8.463 1.00 0.00 ATOM 458 CD1 ILE 56 -5.236 -5.782 -6.857 1.00 0.00 ATOM 459 O ILE 56 -3.185 -2.368 -10.989 1.00 0.00 ATOM 460 C ILE 56 -2.591 -3.232 -10.348 1.00 0.00 ATOM 461 N LEU 57 -1.321 -2.991 -9.915 1.00 0.00 ATOM 462 CA LEU 57 -0.613 -1.771 -10.258 1.00 0.00 ATOM 463 CB LEU 57 0.752 -1.737 -9.560 1.00 0.00 ATOM 464 CG LEU 57 0.702 -1.741 -8.027 1.00 0.00 ATOM 465 CD1 LEU 57 2.106 -1.897 -7.458 1.00 0.00 ATOM 466 CD2 LEU 57 0.061 -0.452 -7.536 1.00 0.00 ATOM 467 O LEU 57 -0.779 -0.639 -12.367 1.00 0.00 ATOM 468 C LEU 57 -0.453 -1.664 -11.773 1.00 0.00 ATOM 469 N ARG 58 -0.008 -2.738 -12.397 1.00 0.00 ATOM 470 CA ARG 58 0.158 -2.782 -13.844 1.00 0.00 ATOM 471 CB ARG 58 0.812 -4.075 -14.308 1.00 0.00 ATOM 472 CG ARG 58 2.284 -4.211 -13.952 1.00 0.00 ATOM 473 CD ARG 58 2.881 -5.524 -14.309 1.00 0.00 ATOM 474 NE ARG 58 2.944 -5.789 -15.737 1.00 0.00 ATOM 475 CZ ARG 58 3.210 -6.993 -16.281 1.00 0.00 ATOM 476 NH1 ARG 58 3.475 -8.034 -15.523 1.00 0.00 ATOM 477 NH2 ARG 58 3.222 -7.094 -17.598 1.00 0.00 ATOM 478 O ARG 58 -1.257 -1.709 -15.478 1.00 0.00 ATOM 479 C ARG 58 -1.182 -2.535 -14.560 1.00 0.00 ATOM 480 N ASP 59 -2.228 -3.174 -14.095 1.00 0.00 ATOM 481 CA ASP 59 -3.560 -3.035 -14.686 1.00 0.00 ATOM 482 CB ASP 59 -4.546 -4.002 -14.029 1.00 0.00 ATOM 483 CG ASP 59 -4.296 -5.445 -14.423 1.00 0.00 ATOM 484 OD1 ASP 59 -3.514 -5.676 -15.370 1.00 0.00 ATOM 485 OD2 ASP 59 -4.880 -6.346 -13.783 1.00 0.00 ATOM 486 O ASP 59 -4.952 -1.208 -15.335 1.00 0.00 ATOM 487 C ASP 59 -4.118 -1.636 -14.536 1.00 0.00 ATOM 488 N ALA 60 -3.595 -0.894 -13.541 1.00 0.00 ATOM 489 CA ALA 60 -4.061 0.461 -13.301 1.00 0.00 ATOM 490 CB ALA 60 -3.908 0.927 -11.862 1.00 0.00 ATOM 491 O ALA 60 -3.605 2.703 -14.054 1.00 0.00 ATOM 492 C ALA 60 -3.389 1.493 -14.223 1.00 0.00 ATOM 493 N GLY 61 -2.464 1.034 -15.057 1.00 0.00 ATOM 494 CA GLY 61 -1.809 1.910 -16.028 1.00 0.00 ATOM 495 O GLY 61 0.048 3.398 -16.163 1.00 0.00 ATOM 496 C GLY 61 -0.534 2.544 -15.515 1.00 0.00 ATOM 497 N LEU 62 -0.058 2.044 -14.388 1.00 0.00 ATOM 498 CA LEU 62 1.176 2.595 -13.825 1.00 0.00 ATOM 499 CB LEU 62 1.388 2.072 -12.399 1.00 0.00 ATOM 500 CG LEU 62 2.571 2.692 -11.645 1.00 0.00 ATOM 501 CD1 LEU 62 2.314 4.172 -11.395 1.00 0.00 ATOM 502 CD2 LEU 62 2.782 1.952 -10.331 1.00 0.00 ATOM 503 O LEU 62 2.390 1.079 -15.234 1.00 0.00 ATOM 504 C LEU 62 2.318 2.211 -14.756 1.00 0.00 ATOM 505 N THR 63 3.296 3.117 -14.924 1.00 0.00 ATOM 506 CA THR 63 4.447 2.883 -15.789 1.00 0.00 ATOM 507 CB THR 63 5.209 4.190 -16.082 1.00 0.00 ATOM 508 CG2 THR 63 4.307 5.184 -16.796 1.00 0.00 ATOM 509 OG1 THR 63 5.667 4.764 -14.851 1.00 0.00 ATOM 510 O THR 63 5.064 1.554 -13.932 1.00 0.00 ATOM 511 C THR 63 5.342 1.872 -15.091 1.00 0.00 ATOM 512 N GLU 64 5.985 1.044 -15.882 1.00 0.00 ATOM 513 CA GLU 64 6.813 -0.040 -15.375 1.00 0.00 ATOM 514 CB GLU 64 7.588 -0.702 -16.518 1.00 0.00 ATOM 515 CG GLU 64 8.461 -1.872 -16.089 1.00 0.00 ATOM 516 CD GLU 64 9.153 -2.498 -17.269 1.00 0.00 ATOM 517 OE1 GLU 64 8.932 -2.050 -18.369 1.00 0.00 ATOM 518 OE2 GLU 64 9.987 -3.348 -17.061 1.00 0.00 ATOM 519 O GLU 64 7.872 -0.294 -13.278 1.00 0.00 ATOM 520 C GLU 64 7.800 0.371 -14.309 1.00 0.00 ATOM 521 N GLU 65 8.567 1.423 -14.538 1.00 0.00 ATOM 522 CA GLU 65 9.531 1.827 -13.528 1.00 0.00 ATOM 523 CB GLU 65 10.314 3.056 -13.996 1.00 0.00 ATOM 524 CG GLU 65 11.302 2.781 -15.121 1.00 0.00 ATOM 525 CD GLU 65 11.947 4.050 -15.603 1.00 0.00 ATOM 526 OE1 GLU 65 11.577 5.099 -15.132 1.00 0.00 ATOM 527 OE2 GLU 65 12.885 3.967 -16.361 1.00 0.00 ATOM 528 O GLU 65 9.241 1.547 -11.168 1.00 0.00 ATOM 529 C GLU 65 8.863 2.121 -12.189 1.00 0.00 ATOM 530 N GLU 66 7.739 2.818 -12.226 1.00 0.00 ATOM 531 CA GLU 66 7.007 3.148 -11.009 1.00 0.00 ATOM 532 CB GLU 66 5.935 4.201 -11.298 1.00 0.00 ATOM 533 CG GLU 66 6.483 5.583 -11.626 1.00 0.00 ATOM 534 CD GLU 66 7.334 6.113 -10.506 1.00 0.00 ATOM 535 OE1 GLU 66 6.875 6.123 -9.389 1.00 0.00 ATOM 536 OE2 GLU 66 8.483 6.403 -10.746 1.00 0.00 ATOM 537 O GLU 66 6.351 1.771 -9.157 1.00 0.00 ATOM 538 C GLU 66 6.361 1.907 -10.382 1.00 0.00 ATOM 539 N PHE 67 5.970 0.976 -11.212 1.00 0.00 ATOM 540 CA PHE 67 5.454 -0.277 -10.672 1.00 0.00 ATOM 541 CB PHE 67 5.091 -1.186 -11.816 1.00 0.00 ATOM 542 CG PHE 67 4.827 -2.572 -11.247 1.00 0.00 ATOM 543 CD1 PHE 67 3.792 -2.860 -10.359 1.00 0.00 ATOM 544 CD2 PHE 67 5.664 -3.579 -11.633 1.00 0.00 ATOM 545 CE1 PHE 67 3.605 -4.159 -9.911 1.00 0.00 ATOM 546 CE2 PHE 67 5.451 -4.897 -11.261 1.00 0.00 ATOM 547 CZ PHE 67 4.441 -5.182 -10.378 1.00 0.00 ATOM 548 O PHE 67 6.326 -1.490 -8.818 1.00 0.00 ATOM 549 C PHE 67 6.572 -0.967 -9.894 1.00 0.00 ATOM 550 N HIS 68 7.780 -1.022 -10.455 1.00 0.00 ATOM 551 CA HIS 68 8.888 -1.668 -9.744 1.00 0.00 ATOM 552 CB HIS 68 10.126 -1.760 -10.641 1.00 0.00 ATOM 553 CG HIS 68 9.984 -2.742 -11.764 1.00 0.00 ATOM 554 CD2 HIS 68 9.079 -3.726 -11.979 1.00 0.00 ATOM 555 ND1 HIS 68 10.849 -2.773 -12.838 1.00 0.00 ATOM 556 CE1 HIS 68 10.482 -3.735 -13.667 1.00 0.00 ATOM 557 NE2 HIS 68 9.411 -4.328 -13.168 1.00 0.00 ATOM 558 O HIS 68 9.580 -1.571 -7.454 1.00 0.00 ATOM 559 C HIS 68 9.245 -0.936 -8.458 1.00 0.00 ATOM 560 N ASN 69 9.148 0.394 -8.436 1.00 0.00 ATOM 561 CA ASN 69 9.444 1.140 -7.213 1.00 0.00 ATOM 562 CB ASN 69 9.406 2.636 -7.428 1.00 0.00 ATOM 563 CG ASN 69 10.490 3.099 -8.368 1.00 0.00 ATOM 564 ND2 ASN 69 10.276 4.256 -8.995 1.00 0.00 ATOM 565 OD1 ASN 69 11.512 2.426 -8.532 1.00 0.00 ATOM 566 O ASN 69 8.827 0.620 -4.921 1.00 0.00 ATOM 567 C ASN 69 8.469 0.765 -6.100 1.00 0.00 ATOM 568 N LEU 70 7.201 0.571 -6.497 1.00 0.00 ATOM 569 CA LEU 70 6.171 0.204 -5.519 1.00 0.00 ATOM 570 CB LEU 70 4.784 0.237 -6.172 1.00 0.00 ATOM 571 CG LEU 70 4.043 1.576 -6.063 1.00 0.00 ATOM 572 CD1 LEU 70 4.576 2.554 -7.101 1.00 0.00 ATOM 573 CD2 LEU 70 2.550 1.348 -6.254 1.00 0.00 ATOM 574 O LEU 70 6.357 -1.331 -3.675 1.00 0.00 ATOM 575 C LEU 70 6.408 -1.166 -4.899 1.00 0.00 TER END