PFRMAT TS TARGET T0221 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 This is the best we came up with after a few rounds of optimization, METHOD increasing the penalties for clashes and breaks on each round. METHOD (try4-opt2) METHOD REMARK 6 REMARK 6 T0221 model 1 Fri Jul 16 16:36:36 2004 MODEL 1 PARENT 1dny_A 1l0i_A 1klp_A 1f80_D 1acp REMARK 7 REMARK 7 ALLPARENTS 1dny_A 1l0i_A 1klp_A 1f80_D 1acp 2af8 1af8 REMARK 7 ALLPARENTS 1dv5_A ATOM 1 N MET 1 -4.829 27.632 -5.651 1.00 0.00 ATOM 2 CA MET 1 -5.251 26.783 -4.496 1.00 0.00 ATOM 3 CB MET 1 -5.537 27.649 -3.268 1.00 0.00 ATOM 4 CG MET 1 -6.712 28.599 -3.439 1.00 0.00 ATOM 5 SD MET 1 -7.083 29.524 -1.937 1.00 0.00 ATOM 6 CE MET 1 -5.699 30.660 -1.886 1.00 0.00 ATOM 7 O MET 1 -7.201 26.411 -5.856 1.00 0.00 ATOM 8 C MET 1 -6.538 26.059 -4.875 1.00 0.00 ATOM 9 N LYS 2 -6.863 25.003 -4.126 1.00 0.00 ATOM 10 CA LYS 2 -8.074 24.227 -4.366 1.00 0.00 ATOM 11 CB LYS 2 -7.715 22.854 -4.934 1.00 0.00 ATOM 12 CG LYS 2 -7.096 22.897 -6.320 1.00 0.00 ATOM 13 CD LYS 2 -6.849 21.498 -6.861 1.00 0.00 ATOM 14 CE LYS 2 -6.231 21.543 -8.249 1.00 0.00 ATOM 15 NZ LYS 2 -5.958 20.177 -8.779 1.00 0.00 ATOM 16 O LYS 2 -8.288 23.686 -2.045 1.00 0.00 ATOM 17 C LYS 2 -8.861 24.028 -3.078 1.00 0.00 ATOM 18 N THR 3 -10.246 24.153 -3.158 1.00 0.00 ATOM 19 CA THR 3 -11.061 23.866 -1.991 1.00 0.00 ATOM 20 CB THR 3 -12.574 24.037 -2.297 1.00 0.00 ATOM 21 CG2 THR 3 -13.421 23.634 -1.106 1.00 0.00 ATOM 22 OG1 THR 3 -12.774 25.443 -2.550 1.00 0.00 ATOM 23 O THR 3 -10.713 22.286 -0.218 1.00 0.00 ATOM 24 C THR 3 -10.781 22.474 -1.431 1.00 0.00 ATOM 25 N ILE 4 -10.560 21.512 -2.330 1.00 0.00 ATOM 26 CA ILE 4 -10.294 20.140 -1.912 1.00 0.00 ATOM 27 CB ILE 4 -10.474 19.155 -3.082 1.00 0.00 ATOM 28 CG1 ILE 4 -11.920 19.184 -3.586 1.00 0.00 ATOM 29 CG2 ILE 4 -10.147 17.737 -2.641 1.00 0.00 ATOM 30 CD1 ILE 4 -12.136 18.408 -4.867 1.00 0.00 ATOM 31 O ILE 4 -8.557 20.054 -0.210 1.00 0.00 ATOM 32 C ILE 4 -8.869 19.984 -1.401 1.00 0.00 ATOM 33 N GLN 5 -7.908 19.771 -2.421 1.00 0.00 ATOM 34 CA GLN 5 -6.502 19.642 -2.047 1.00 0.00 ATOM 35 CB GLN 5 -5.601 20.167 -3.156 1.00 0.00 ATOM 36 CG GLN 5 -5.625 19.282 -4.390 1.00 0.00 ATOM 37 CD GLN 5 -5.345 17.839 -4.067 1.00 0.00 ATOM 38 OE1 GLN 5 -4.274 17.533 -3.527 1.00 0.00 ATOM 39 NE2 GLN 5 -6.331 16.975 -4.313 1.00 0.00 ATOM 40 O GLN 5 -6.733 21.687 -0.798 1.00 0.00 ATOM 41 C GLN 5 -6.168 20.594 -0.897 1.00 0.00 ATOM 42 N PRO 6 -5.209 20.208 -0.037 1.00 0.00 ATOM 43 CA PRO 6 -4.751 20.981 1.121 1.00 0.00 ATOM 44 CB PRO 6 -3.672 20.068 1.760 1.00 0.00 ATOM 45 CG PRO 6 -3.857 18.749 1.104 1.00 0.00 ATOM 46 CD PRO 6 -4.402 19.025 -0.289 1.00 0.00 ATOM 47 O PRO 6 -3.547 22.723 -0.009 1.00 0.00 ATOM 48 C PRO 6 -4.423 22.437 0.810 1.00 0.00 ATOM 49 N CYS 7 -5.208 23.280 1.593 1.00 0.00 ATOM 50 CA CYS 7 -5.015 24.719 1.484 1.00 0.00 ATOM 51 CB CYS 7 -5.993 25.314 0.467 1.00 0.00 ATOM 52 SG CYS 7 -5.840 27.103 0.243 1.00 0.00 ATOM 53 O CYS 7 -6.207 25.023 3.554 1.00 0.00 ATOM 54 C CYS 7 -5.259 25.366 2.846 1.00 0.00 ATOM 55 N SER 8 -4.406 26.320 3.198 1.00 0.00 ATOM 56 CA SER 8 -4.535 27.008 4.477 1.00 0.00 ATOM 57 CB SER 8 -3.404 26.601 5.426 1.00 0.00 ATOM 58 OG SER 8 -2.141 27.003 4.896 1.00 0.00 ATOM 59 O SER 8 -4.039 28.962 3.195 1.00 0.00 ATOM 60 C SER 8 -4.458 28.503 4.261 1.00 0.00 ATOM 61 N VAL 9 -4.803 29.293 5.282 1.00 0.00 ATOM 62 CA VAL 9 -4.732 30.745 5.260 1.00 0.00 ATOM 63 CB VAL 9 -5.109 31.324 6.616 1.00 0.00 ATOM 64 CG1 VAL 9 -4.880 32.842 6.687 1.00 0.00 ATOM 65 CG2 VAL 9 -6.578 30.999 6.884 1.00 0.00 ATOM 66 O VAL 9 -3.208 32.102 3.967 1.00 0.00 ATOM 67 C VAL 9 -3.347 31.266 4.873 1.00 0.00 ATOM 68 N GLU 10 -2.325 30.785 5.564 1.00 0.00 ATOM 69 CA GLU 10 -0.950 31.187 5.289 1.00 0.00 ATOM 70 CB GLU 10 -0.002 30.472 6.243 1.00 0.00 ATOM 71 CG GLU 10 -0.347 30.728 7.706 1.00 0.00 ATOM 72 CD GLU 10 0.556 29.977 8.672 1.00 0.00 ATOM 73 OE1 GLU 10 1.199 28.991 8.248 1.00 0.00 ATOM 74 OE2 GLU 10 0.622 30.363 9.858 1.00 0.00 ATOM 75 O GLU 10 -0.051 31.775 3.148 1.00 0.00 ATOM 76 C GLU 10 -0.615 30.914 3.828 1.00 0.00 ATOM 77 N ASP 11 -0.949 29.724 3.347 1.00 0.00 ATOM 78 CA ASP 11 -0.708 29.421 1.947 1.00 0.00 ATOM 79 CB ASP 11 -1.156 27.994 1.621 1.00 0.00 ATOM 80 CG ASP 11 -0.225 26.947 2.201 1.00 0.00 ATOM 81 OD1 ASP 11 0.882 27.316 2.643 1.00 0.00 ATOM 82 OD2 ASP 11 -0.605 25.757 2.208 1.00 0.00 ATOM 83 O ASP 11 -0.890 30.728 -0.066 1.00 0.00 ATOM 84 C ASP 11 -1.442 30.343 0.969 1.00 0.00 ATOM 85 N ILE 12 -2.664 30.720 1.377 1.00 0.00 ATOM 86 CA ILE 12 -3.476 31.627 0.563 1.00 0.00 ATOM 87 CB ILE 12 -4.932 31.726 1.155 1.00 0.00 ATOM 88 CG1 ILE 12 -5.614 30.352 1.043 1.00 0.00 ATOM 89 CG2 ILE 12 -5.739 32.836 0.448 1.00 0.00 ATOM 90 CD1 ILE 12 -6.961 30.251 1.651 1.00 0.00 ATOM 91 O ILE 12 -2.674 33.587 -0.575 1.00 0.00 ATOM 92 C ILE 12 -2.842 33.013 0.504 1.00 0.00 ATOM 93 N GLN 13 -2.457 33.562 1.657 1.00 0.00 ATOM 94 CA GLN 13 -1.863 34.887 1.648 1.00 0.00 ATOM 95 CB GLN 13 -1.560 35.385 3.048 1.00 0.00 ATOM 96 CG GLN 13 -2.781 35.899 3.805 1.00 0.00 ATOM 97 CD GLN 13 -2.401 36.593 5.110 1.00 0.00 ATOM 98 OE1 GLN 13 -1.274 36.461 5.589 1.00 0.00 ATOM 99 NE2 GLN 13 -3.335 37.344 5.679 1.00 0.00 ATOM 100 O GLN 13 -0.259 35.898 0.195 1.00 0.00 ATOM 101 C GLN 13 -0.493 34.947 0.993 1.00 0.00 ATOM 102 N SER 14 0.384 33.988 1.257 1.00 0.00 ATOM 103 CA SER 14 1.692 34.029 0.605 1.00 0.00 ATOM 104 CB SER 14 2.595 32.918 1.144 1.00 0.00 ATOM 105 OG SER 14 2.903 33.129 2.511 1.00 0.00 ATOM 106 O SER 14 2.272 34.565 -1.604 1.00 0.00 ATOM 107 C SER 14 1.596 33.855 -0.885 1.00 0.00 ATOM 108 N TRP 15 0.751 32.948 -1.370 1.00 0.00 ATOM 109 CA TRP 15 0.588 32.793 -2.795 1.00 0.00 ATOM 110 CB TRP 15 -0.359 31.625 -3.076 1.00 0.00 ATOM 111 CG TRP 15 0.240 30.283 -2.784 1.00 0.00 ATOM 112 CD1 TRP 15 1.550 30.010 -2.517 1.00 0.00 ATOM 113 CD2 TRP 15 -0.450 29.027 -2.730 1.00 0.00 ATOM 114 CE2 TRP 15 0.507 28.039 -2.425 1.00 0.00 ATOM 115 CE3 TRP 15 -1.782 28.643 -2.910 1.00 0.00 ATOM 116 NE1 TRP 15 1.721 28.664 -2.299 1.00 0.00 ATOM 117 CZ2 TRP 15 0.173 26.690 -2.297 1.00 0.00 ATOM 118 CZ3 TRP 15 -2.106 27.307 -2.781 1.00 0.00 ATOM 119 CH2 TRP 15 -1.138 26.344 -2.478 1.00 0.00 ATOM 120 O TRP 15 0.333 34.487 -4.495 1.00 0.00 ATOM 121 C TRP 15 -0.025 34.046 -3.394 1.00 0.00 ATOM 122 N LEU 16 -0.960 34.658 -2.698 1.00 0.00 ATOM 123 CA LEU 16 -1.556 35.887 -3.248 1.00 0.00 ATOM 124 CB LEU 16 -2.663 36.348 -2.376 1.00 0.00 ATOM 125 CG LEU 16 -3.483 37.561 -2.818 1.00 0.00 ATOM 126 CD1 LEU 16 -4.156 37.265 -4.142 1.00 0.00 ATOM 127 CD2 LEU 16 -4.472 37.903 -1.692 1.00 0.00 ATOM 128 O LEU 16 -0.440 37.678 -4.386 1.00 0.00 ATOM 129 C LEU 16 -0.493 36.968 -3.356 1.00 0.00 ATOM 130 N ILE 17 0.327 37.146 -2.348 1.00 0.00 ATOM 131 CA ILE 17 1.391 38.154 -2.352 1.00 0.00 ATOM 132 CB ILE 17 2.129 38.088 -1.003 1.00 0.00 ATOM 133 CG1 ILE 17 1.276 38.789 0.041 1.00 0.00 ATOM 134 CG2 ILE 17 3.564 38.751 -1.107 1.00 0.00 ATOM 135 CD1 ILE 17 1.803 38.623 1.482 1.00 0.00 ATOM 136 O ILE 17 2.770 38.845 -4.185 1.00 0.00 ATOM 137 C ILE 17 2.359 37.903 -3.505 1.00 0.00 ATOM 138 N ASP 18 2.769 36.649 -3.692 1.00 0.00 ATOM 139 CA ASP 18 3.695 36.297 -4.761 1.00 0.00 ATOM 140 CB ASP 18 4.017 34.800 -4.771 1.00 0.00 ATOM 141 CG ASP 18 4.892 34.382 -3.605 1.00 0.00 ATOM 142 OD1 ASP 18 5.448 35.277 -2.930 1.00 0.00 ATOM 143 OD2 ASP 18 5.018 33.165 -3.363 1.00 0.00 ATOM 144 O ASP 18 3.822 37.194 -6.993 1.00 0.00 ATOM 145 C ASP 18 3.128 36.655 -6.132 1.00 0.00 ATOM 146 N GLN 19 1.845 36.357 -6.298 1.00 0.00 ATOM 147 CA GLN 19 1.226 36.675 -7.578 1.00 0.00 ATOM 148 CB GLN 19 -0.133 36.078 -7.717 1.00 0.00 ATOM 149 CG GLN 19 -0.114 34.564 -7.787 1.00 0.00 ATOM 150 CD GLN 19 0.708 34.048 -8.955 1.00 0.00 ATOM 151 OE1 GLN 19 0.545 34.501 -10.086 1.00 0.00 ATOM 152 NE2 GLN 19 1.591 33.092 -8.684 1.00 0.00 ATOM 153 O GLN 19 1.364 38.693 -8.864 1.00 0.00 ATOM 154 C GLN 19 1.129 38.191 -7.772 1.00 0.00 ATOM 155 N PHE 20 0.748 38.962 -6.720 1.00 0.00 ATOM 156 CA PHE 20 0.674 40.423 -6.798 1.00 0.00 ATOM 157 CB PHE 20 0.226 41.035 -5.481 1.00 0.00 ATOM 158 CG PHE 20 -1.223 40.803 -5.129 1.00 0.00 ATOM 159 CD1 PHE 20 -1.687 41.295 -3.916 1.00 0.00 ATOM 160 CD2 PHE 20 -2.125 40.173 -5.987 1.00 0.00 ATOM 161 CE1 PHE 20 -3.017 41.184 -3.551 1.00 0.00 ATOM 162 CE2 PHE 20 -3.489 40.045 -5.622 1.00 0.00 ATOM 163 CZ PHE 20 -3.922 40.556 -4.405 1.00 0.00 ATOM 164 O PHE 20 2.122 41.905 -7.983 1.00 0.00 ATOM 165 C PHE 20 2.024 41.026 -7.130 1.00 0.00 ATOM 166 N ALA 21 3.077 40.541 -6.418 1.00 0.00 ATOM 167 CA ALA 21 4.406 41.084 -6.701 1.00 0.00 ATOM 168 CB ALA 21 5.437 40.494 -5.740 1.00 0.00 ATOM 169 O ALA 21 5.496 41.710 -8.747 1.00 0.00 ATOM 170 C ALA 21 4.859 40.851 -8.144 1.00 0.00 ATOM 171 N GLN 22 4.537 39.691 -8.651 1.00 0.00 ATOM 172 CA GLN 22 4.911 39.341 -10.024 1.00 0.00 ATOM 173 CB GLN 22 4.545 37.898 -10.333 1.00 0.00 ATOM 174 CG GLN 22 4.708 37.511 -11.802 1.00 0.00 ATOM 175 CD GLN 22 4.434 36.044 -12.023 1.00 0.00 ATOM 176 OE1 GLN 22 3.710 35.406 -11.234 1.00 0.00 ATOM 177 NE2 GLN 22 4.991 35.491 -13.111 1.00 0.00 ATOM 178 O GLN 22 4.750 40.757 -11.941 1.00 0.00 ATOM 179 C GLN 22 4.156 40.207 -11.022 1.00 0.00 ATOM 180 N GLN 23 2.837 40.338 -10.836 1.00 0.00 ATOM 181 CA GLN 23 2.011 41.119 -11.736 1.00 0.00 ATOM 182 CB GLN 23 0.504 40.864 -11.330 1.00 0.00 ATOM 183 CG GLN 23 -0.506 41.565 -12.237 1.00 0.00 ATOM 184 CD GLN 23 -0.471 40.995 -13.646 1.00 0.00 ATOM 185 OE1 GLN 23 -0.631 39.784 -13.821 1.00 0.00 ATOM 186 NE2 GLN 23 -0.242 41.839 -14.639 1.00 0.00 ATOM 187 O GLN 23 2.378 43.222 -12.770 1.00 0.00 ATOM 188 C GLN 23 2.402 42.577 -11.720 1.00 0.00 ATOM 189 N LEU 24 2.723 43.107 -10.549 1.00 0.00 ATOM 190 CA LEU 24 2.991 44.548 -10.437 1.00 0.00 ATOM 191 CB LEU 24 2.494 45.041 -9.084 1.00 0.00 ATOM 192 CG LEU 24 0.978 45.038 -8.890 1.00 0.00 ATOM 193 CD1 LEU 24 0.621 45.317 -7.457 1.00 0.00 ATOM 194 CD2 LEU 24 0.344 46.099 -9.803 1.00 0.00 ATOM 195 O LEU 24 4.819 46.056 -10.589 1.00 0.00 ATOM 196 C LEU 24 4.463 44.876 -10.598 1.00 0.00 ATOM 197 N ASP 25 5.356 43.874 -10.736 1.00 0.00 ATOM 198 CA ASP 25 6.803 44.156 -10.848 1.00 0.00 ATOM 199 CB ASP 25 7.067 45.075 -12.040 1.00 0.00 ATOM 200 CG ASP 25 6.838 44.292 -13.315 1.00 0.00 ATOM 201 OD1 ASP 25 7.159 43.080 -13.323 1.00 0.00 ATOM 202 OD2 ASP 25 6.367 44.879 -14.301 1.00 0.00 ATOM 203 O ASP 25 8.172 45.710 -9.617 1.00 0.00 ATOM 204 C ASP 25 7.344 44.797 -9.582 1.00 0.00 ATOM 205 N VAL 26 6.848 44.339 -8.425 1.00 0.00 ATOM 206 CA VAL 26 7.275 44.873 -7.139 1.00 0.00 ATOM 207 CB VAL 26 6.068 45.472 -6.352 1.00 0.00 ATOM 208 CG1 VAL 26 6.540 46.170 -5.087 1.00 0.00 ATOM 209 CG2 VAL 26 5.278 46.438 -7.220 1.00 0.00 ATOM 210 O VAL 26 7.613 42.642 -6.371 1.00 0.00 ATOM 211 C VAL 26 8.023 43.815 -6.328 1.00 0.00 ATOM 212 N ASP 27 9.023 44.191 -5.612 1.00 0.00 ATOM 213 CA ASP 27 9.782 43.235 -4.795 1.00 0.00 ATOM 214 CB ASP 27 11.070 43.887 -4.286 1.00 0.00 ATOM 215 CG ASP 27 12.085 44.108 -5.389 1.00 0.00 ATOM 216 OD1 ASP 27 11.896 43.555 -6.492 1.00 0.00 ATOM 217 OD2 ASP 27 13.073 44.837 -5.149 1.00 0.00 ATOM 218 O ASP 27 8.163 43.505 -3.015 1.00 0.00 ATOM 219 C ASP 27 8.970 42.770 -3.598 1.00 0.00 ATOM 220 N PRO 28 9.192 41.504 -3.215 1.00 0.00 ATOM 221 CA PRO 28 8.392 40.866 -2.160 1.00 0.00 ATOM 222 CB PRO 28 9.055 39.521 -1.973 1.00 0.00 ATOM 223 CG PRO 28 9.556 39.197 -3.346 1.00 0.00 ATOM 224 CD PRO 28 10.122 40.509 -3.831 1.00 0.00 ATOM 225 O PRO 28 7.381 41.608 -0.128 1.00 0.00 ATOM 226 C PRO 28 8.398 41.587 -0.818 1.00 0.00 ATOM 227 N ASP 29 9.517 42.211 -0.472 1.00 0.00 ATOM 228 CA ASP 29 9.596 42.922 0.801 1.00 0.00 ATOM 229 CB ASP 29 11.023 43.421 1.038 1.00 0.00 ATOM 230 CG ASP 29 11.981 42.302 1.398 1.00 0.00 ATOM 231 OD1 ASP 29 11.504 41.184 1.685 1.00 0.00 ATOM 232 OD2 ASP 29 13.206 42.543 1.392 1.00 0.00 ATOM 233 O ASP 29 8.351 44.568 2.026 1.00 0.00 ATOM 234 C ASP 29 8.696 44.152 0.917 1.00 0.00 ATOM 235 N ASP 30 8.335 44.713 -0.260 1.00 0.00 ATOM 236 CA ASP 30 7.531 45.939 -0.300 1.00 0.00 ATOM 237 CB ASP 30 7.893 46.778 -1.491 1.00 0.00 ATOM 238 CG ASP 30 9.258 47.369 -1.385 1.00 0.00 ATOM 239 OD1 ASP 30 9.616 47.926 -0.310 1.00 0.00 ATOM 240 OD2 ASP 30 10.017 47.340 -2.373 1.00 0.00 ATOM 241 O ASP 30 5.196 46.494 -0.099 1.00 0.00 ATOM 242 C ASP 30 6.050 45.623 -0.384 1.00 0.00 ATOM 243 N ILE 31 5.703 44.389 -0.727 1.00 0.00 ATOM 244 CA ILE 31 4.280 44.037 -0.841 1.00 0.00 ATOM 245 CB ILE 31 4.063 42.887 -1.846 1.00 0.00 ATOM 246 CG1 ILE 31 4.677 43.243 -3.202 1.00 0.00 ATOM 247 CG2 ILE 31 2.579 42.625 -2.041 1.00 0.00 ATOM 248 CD1 ILE 31 4.103 44.499 -3.820 1.00 0.00 ATOM 249 O ILE 31 3.609 42.419 0.830 1.00 0.00 ATOM 250 C ILE 31 3.786 43.600 0.531 1.00 0.00 ATOM 251 N ASP 32 3.579 44.760 1.296 1.00 0.00 ATOM 252 CA ASP 32 3.080 44.627 2.667 1.00 0.00 ATOM 253 CB ASP 32 3.379 45.894 3.471 1.00 0.00 ATOM 254 CG ASP 32 4.854 46.053 3.780 1.00 0.00 ATOM 255 OD1 ASP 32 5.614 45.085 3.567 1.00 0.00 ATOM 256 OD2 ASP 32 5.251 47.146 4.237 1.00 0.00 ATOM 257 O ASP 32 0.888 44.712 1.643 1.00 0.00 ATOM 258 C ASP 32 1.583 44.403 2.625 1.00 0.00 ATOM 259 N MET 33 1.026 43.858 3.673 1.00 0.00 ATOM 260 CA MET 33 -0.397 43.529 3.650 1.00 0.00 ATOM 261 CB MET 33 -0.826 42.809 4.894 1.00 0.00 ATOM 262 CG MET 33 -0.324 41.376 4.957 1.00 0.00 ATOM 263 SD MET 33 -0.822 40.402 3.515 1.00 0.00 ATOM 264 CE MET 33 -2.562 40.261 3.797 1.00 0.00 ATOM 265 O MET 33 -2.386 44.657 3.015 1.00 0.00 ATOM 266 C MET 33 -1.279 44.753 3.541 1.00 0.00 ATOM 267 N GLU 34 -0.846 45.895 4.073 1.00 0.00 ATOM 268 CA GLU 34 -1.670 47.089 4.017 1.00 0.00 ATOM 269 CB GLU 34 -1.494 47.938 5.322 1.00 0.00 ATOM 270 CG GLU 34 -1.903 47.142 6.545 1.00 0.00 ATOM 271 CD GLU 34 -1.757 47.919 7.855 1.00 0.00 ATOM 272 OE1 GLU 34 -1.194 49.059 7.843 1.00 0.00 ATOM 273 OE2 GLU 34 -2.215 47.375 8.893 1.00 0.00 ATOM 274 O GLU 34 -1.849 49.074 2.669 1.00 0.00 ATOM 275 C GLU 34 -1.315 47.954 2.809 1.00 0.00 ATOM 276 N GLU 35 -0.427 47.404 1.889 1.00 0.00 ATOM 277 CA GLU 35 -0.111 48.186 0.696 1.00 0.00 ATOM 278 CB GLU 35 1.011 47.502 -0.107 1.00 0.00 ATOM 279 CG GLU 35 2.367 47.427 0.579 1.00 0.00 ATOM 280 CD GLU 35 2.968 48.797 0.832 1.00 0.00 ATOM 281 OE1 GLU 35 2.924 49.649 -0.082 1.00 0.00 ATOM 282 OE2 GLU 35 3.498 49.019 1.943 1.00 0.00 ATOM 283 O GLU 35 -2.066 47.469 -0.535 1.00 0.00 ATOM 284 C GLU 35 -1.316 48.404 -0.224 1.00 0.00 ATOM 285 N SER 36 -1.490 49.637 -0.678 1.00 0.00 ATOM 286 CA SER 36 -2.435 49.963 -1.757 1.00 0.00 ATOM 287 CB SER 36 -2.736 51.464 -1.770 1.00 0.00 ATOM 288 OG SER 36 -3.558 51.810 -2.868 1.00 0.00 ATOM 289 O SER 36 -0.956 50.208 -3.591 1.00 0.00 ATOM 290 C SER 36 -1.884 49.591 -3.129 1.00 0.00 ATOM 291 N PHE 37 -2.564 48.665 -3.926 1.00 0.00 ATOM 292 CA PHE 37 -2.201 48.427 -5.309 1.00 0.00 ATOM 293 CB PHE 37 -3.338 47.825 -6.103 1.00 0.00 ATOM 294 CG PHE 37 -3.512 46.343 -5.873 1.00 0.00 ATOM 295 CD1 PHE 37 -2.423 45.542 -5.554 1.00 0.00 ATOM 296 CD2 PHE 37 -4.763 45.752 -5.996 1.00 0.00 ATOM 297 CE1 PHE 37 -2.576 44.179 -5.356 1.00 0.00 ATOM 298 CE2 PHE 37 -4.928 44.382 -5.796 1.00 0.00 ATOM 299 CZ PHE 37 -3.835 43.596 -5.478 1.00 0.00 ATOM 300 O PHE 37 -0.872 49.753 -6.795 1.00 0.00 ATOM 301 C PHE 37 -1.847 49.723 -6.019 1.00 0.00 ATOM 302 N ASP 38 -2.714 50.721 -5.876 1.00 0.00 ATOM 303 CA ASP 38 -2.485 51.992 -6.578 1.00 0.00 ATOM 304 CB ASP 38 -3.596 52.992 -6.248 1.00 0.00 ATOM 305 CG ASP 38 -4.886 52.716 -6.960 1.00 0.00 ATOM 306 OD1 ASP 38 -4.957 51.959 -7.960 1.00 0.00 ATOM 307 OD2 ASP 38 -5.928 53.311 -6.580 1.00 0.00 ATOM 308 O ASP 38 -0.383 52.996 -7.029 1.00 0.00 ATOM 309 C ASP 38 -1.149 52.592 -6.152 1.00 0.00 ATOM 310 N ASN 39 -0.820 52.569 -4.856 1.00 0.00 ATOM 311 CA ASN 39 0.505 53.038 -4.410 1.00 0.00 ATOM 312 CB ASN 39 0.626 53.033 -2.879 1.00 0.00 ATOM 313 CG ASN 39 -0.257 54.096 -2.238 1.00 0.00 ATOM 314 ND2 ASN 39 -0.497 53.907 -0.951 1.00 0.00 ATOM 315 OD1 ASN 39 -0.707 55.037 -2.886 1.00 0.00 ATOM 316 O ASN 39 2.842 52.512 -5.096 1.00 0.00 ATOM 317 C ASN 39 1.634 52.225 -5.016 1.00 0.00 ATOM 318 N TYR 40 1.471 51.208 -6.012 1.00 0.00 ATOM 319 CA TYR 40 2.273 50.499 -7.000 1.00 0.00 ATOM 320 CB TYR 40 2.399 48.996 -6.700 1.00 0.00 ATOM 321 CG TYR 40 3.017 48.817 -5.323 1.00 0.00 ATOM 322 CD1 TYR 40 4.268 49.286 -5.049 1.00 0.00 ATOM 323 CD2 TYR 40 2.331 48.186 -4.290 1.00 0.00 ATOM 324 CE1 TYR 40 4.863 49.138 -3.789 1.00 0.00 ATOM 325 CE2 TYR 40 2.877 48.042 -3.049 1.00 0.00 ATOM 326 CZ TYR 40 4.139 48.537 -2.795 1.00 0.00 ATOM 327 OH TYR 40 4.704 48.381 -1.540 1.00 0.00 ATOM 328 O TYR 40 2.186 50.062 -9.358 1.00 0.00 ATOM 329 C TYR 40 1.832 50.793 -8.420 1.00 0.00 ATOM 330 N ASP 41 1.023 51.851 -8.660 1.00 0.00 ATOM 331 CA ASP 41 0.732 52.364 -9.978 1.00 0.00 ATOM 332 CB ASP 41 2.028 52.630 -10.749 1.00 0.00 ATOM 333 CG ASP 41 2.896 53.681 -10.082 1.00 0.00 ATOM 334 OD1 ASP 41 2.359 54.747 -9.713 1.00 0.00 ATOM 335 OD2 ASP 41 4.112 53.440 -9.930 1.00 0.00 ATOM 336 O ASP 41 -0.066 51.613 -12.063 1.00 0.00 ATOM 337 C ASP 41 -0.093 51.438 -10.842 1.00 0.00 ATOM 338 N LEU 42 -0.806 50.464 -10.278 1.00 0.00 ATOM 339 CA LEU 42 -1.540 49.531 -11.116 1.00 0.00 ATOM 340 CB LEU 42 -2.173 48.422 -10.238 1.00 0.00 ATOM 341 CG LEU 42 -2.942 47.396 -11.048 1.00 0.00 ATOM 342 CD1 LEU 42 -2.008 46.682 -12.022 1.00 0.00 ATOM 343 CD2 LEU 42 -3.530 46.413 -10.031 1.00 0.00 ATOM 344 O LEU 42 -3.511 50.880 -11.291 1.00 0.00 ATOM 345 C LEU 42 -2.643 50.243 -11.886 1.00 0.00 ATOM 346 N ASN 43 -2.643 50.185 -13.274 1.00 0.00 ATOM 347 CA ASN 43 -3.633 50.833 -14.123 1.00 0.00 ATOM 348 CB ASN 43 -2.963 51.432 -15.362 1.00 0.00 ATOM 349 CG ASN 43 -2.464 50.369 -16.323 1.00 0.00 ATOM 350 ND2 ASN 43 -1.703 50.792 -17.327 1.00 0.00 ATOM 351 OD1 ASN 43 -2.759 49.185 -16.163 1.00 0.00 ATOM 352 O ASN 43 -4.770 48.757 -13.887 1.00 0.00 ATOM 353 C ASN 43 -4.734 49.832 -14.478 1.00 0.00 ATOM 354 N SER 44 -5.699 50.258 -15.255 1.00 0.00 ATOM 355 CA SER 44 -6.811 49.359 -15.577 1.00 0.00 ATOM 356 CB SER 44 -7.916 50.153 -16.367 1.00 0.00 ATOM 357 OG SER 44 -7.429 50.540 -17.643 1.00 0.00 ATOM 358 O SER 44 -7.022 47.023 -16.128 1.00 0.00 ATOM 359 C SER 44 -6.398 48.072 -16.304 1.00 0.00 ATOM 360 N SER 45 -5.425 48.175 -17.197 1.00 0.00 ATOM 361 CA SER 45 -4.969 46.998 -17.926 1.00 0.00 ATOM 362 CB SER 45 -3.827 47.235 -18.844 1.00 0.00 ATOM 363 OG SER 45 -2.749 47.908 -18.343 1.00 0.00 ATOM 364 O SER 45 -4.762 44.808 -16.963 1.00 0.00 ATOM 365 C SER 45 -4.456 46.011 -16.885 1.00 0.00 ATOM 366 N LYS 46 -3.663 46.620 -15.908 1.00 0.00 ATOM 367 CA LYS 46 -3.101 45.789 -14.843 1.00 0.00 ATOM 368 CB LYS 46 -1.973 46.556 -14.126 1.00 0.00 ATOM 369 CG LYS 46 -0.693 46.664 -14.934 1.00 0.00 ATOM 370 CD LYS 46 0.335 47.510 -14.213 1.00 0.00 ATOM 371 CE LYS 46 1.632 47.598 -15.000 1.00 0.00 ATOM 372 NZ LYS 46 2.620 48.481 -14.318 1.00 0.00 ATOM 373 O LYS 46 -4.107 44.232 -13.320 1.00 0.00 ATOM 374 C LYS 46 -4.186 45.347 -13.867 1.00 0.00 ATOM 375 N ALA 47 -5.105 46.272 -13.579 1.00 0.00 ATOM 376 CA ALA 47 -6.089 45.882 -12.568 1.00 0.00 ATOM 377 CB ALA 47 -7.024 47.065 -12.262 1.00 0.00 ATOM 378 O ALA 47 -6.924 43.644 -12.346 1.00 0.00 ATOM 379 C ALA 47 -6.888 44.673 -13.054 1.00 0.00 ATOM 380 N LEU 48 -7.342 44.665 -14.307 1.00 0.00 ATOM 381 CA LEU 48 -8.152 43.522 -14.760 1.00 0.00 ATOM 382 CB LEU 48 -8.782 43.765 -16.091 1.00 0.00 ATOM 383 CG LEU 48 -9.640 42.655 -16.671 1.00 0.00 ATOM 384 CD1 LEU 48 -10.774 42.281 -15.716 1.00 0.00 ATOM 385 CD2 LEU 48 -10.191 43.074 -18.033 1.00 0.00 ATOM 386 O LEU 48 -7.737 41.169 -14.542 1.00 0.00 ATOM 387 C LEU 48 -7.303 42.266 -14.899 1.00 0.00 ATOM 388 N ILE 49 -6.085 42.426 -15.430 1.00 0.00 ATOM 389 CA ILE 49 -5.184 41.297 -15.611 1.00 0.00 ATOM 390 CB ILE 49 -3.934 41.758 -16.493 1.00 0.00 ATOM 391 CG1 ILE 49 -4.414 42.017 -17.927 1.00 0.00 ATOM 392 CG2 ILE 49 -2.809 40.717 -16.415 1.00 0.00 ATOM 393 CD1 ILE 49 -3.335 42.705 -18.767 1.00 0.00 ATOM 394 O ILE 49 -4.703 39.452 -14.168 1.00 0.00 ATOM 395 C ILE 49 -4.753 40.673 -14.289 1.00 0.00 ATOM 396 N LEU 50 -4.627 41.479 -13.243 1.00 0.00 ATOM 397 CA LEU 50 -4.259 40.938 -11.938 1.00 0.00 ATOM 398 CB LEU 50 -3.974 42.065 -10.941 1.00 0.00 ATOM 399 CG LEU 50 -3.621 41.636 -9.517 1.00 0.00 ATOM 400 CD1 LEU 50 -2.357 40.789 -9.508 1.00 0.00 ATOM 401 CD2 LEU 50 -3.388 42.849 -8.631 1.00 0.00 ATOM 402 O LEU 50 -5.110 39.066 -10.740 1.00 0.00 ATOM 403 C LEU 50 -5.372 40.057 -11.401 1.00 0.00 ATOM 404 N LEU 51 -6.608 40.579 -11.499 1.00 0.00 ATOM 405 CA LEU 51 -7.780 39.843 -11.053 1.00 0.00 ATOM 406 CB LEU 51 -9.045 40.640 -11.252 1.00 0.00 ATOM 407 CG LEU 51 -9.030 41.961 -10.454 1.00 0.00 ATOM 408 CD1 LEU 51 -10.324 42.726 -10.715 1.00 0.00 ATOM 409 CD2 LEU 51 -8.816 41.741 -8.968 1.00 0.00 ATOM 410 O LEU 51 -8.111 37.471 -11.234 1.00 0.00 ATOM 411 C LEU 51 -7.829 38.518 -11.814 1.00 0.00 ATOM 412 N GLY 52 -7.614 38.564 -13.123 1.00 0.00 ATOM 413 CA GLY 52 -7.631 37.362 -13.936 1.00 0.00 ATOM 414 O GLY 52 -6.829 35.162 -13.440 1.00 0.00 ATOM 415 C GLY 52 -6.570 36.366 -13.510 1.00 0.00 ATOM 416 N ARG 53 -5.327 36.845 -13.271 1.00 0.00 ATOM 417 CA ARG 53 -4.244 35.962 -12.854 1.00 0.00 ATOM 418 CB ARG 53 -2.924 36.648 -12.799 1.00 0.00 ATOM 419 CG ARG 53 -1.792 35.769 -12.261 1.00 0.00 ATOM 420 CD ARG 53 -0.521 36.571 -12.005 1.00 0.00 ATOM 421 NE ARG 53 -0.023 37.222 -13.214 1.00 0.00 ATOM 422 CZ ARG 53 0.412 36.575 -14.292 1.00 0.00 ATOM 423 NH1 ARG 53 0.413 35.246 -14.321 1.00 0.00 ATOM 424 NH2 ARG 53 0.864 37.259 -15.338 1.00 0.00 ATOM 425 O ARG 53 -4.378 34.057 -11.422 1.00 0.00 ATOM 426 C ARG 53 -4.574 35.264 -11.551 1.00 0.00 ATOM 427 N LEU 54 -5.119 36.030 -10.582 1.00 0.00 ATOM 428 CA LEU 54 -5.470 35.447 -9.285 1.00 0.00 ATOM 429 CB LEU 54 -5.801 36.569 -8.293 1.00 0.00 ATOM 430 CG LEU 54 -6.211 36.116 -6.889 1.00 0.00 ATOM 431 CD1 LEU 54 -5.116 35.291 -6.255 1.00 0.00 ATOM 432 CD2 LEU 54 -6.549 37.350 -6.020 1.00 0.00 ATOM 433 O LEU 54 -6.661 33.443 -8.745 1.00 0.00 ATOM 434 C LEU 54 -6.568 34.424 -9.485 1.00 0.00 ATOM 435 N GLU 55 -7.581 34.759 -10.296 1.00 0.00 ATOM 436 CA GLU 55 -8.696 33.815 -10.495 1.00 0.00 ATOM 437 CB GLU 55 -9.729 34.326 -11.497 1.00 0.00 ATOM 438 CG GLU 55 -10.530 35.505 -10.922 1.00 0.00 ATOM 439 CD GLU 55 -11.513 36.095 -11.888 1.00 0.00 ATOM 440 OE1 GLU 55 -11.510 35.862 -13.092 1.00 0.00 ATOM 441 OE2 GLU 55 -12.356 36.903 -11.272 1.00 0.00 ATOM 442 O GLU 55 -8.604 31.449 -10.603 1.00 0.00 ATOM 443 C GLU 55 -8.187 32.538 -11.046 1.00 0.00 ATOM 444 N LYS 56 -7.263 32.646 -11.993 1.00 0.00 ATOM 445 CA LYS 56 -6.723 31.454 -12.599 1.00 0.00 ATOM 446 CB LYS 56 -5.850 31.808 -13.806 1.00 0.00 ATOM 447 CG LYS 56 -6.626 32.355 -14.994 1.00 0.00 ATOM 448 CD LYS 56 -5.702 32.679 -16.156 1.00 0.00 ATOM 449 CE LYS 56 -6.474 33.258 -17.329 1.00 0.00 ATOM 450 NZ LYS 56 -5.577 33.604 -18.467 1.00 0.00 ATOM 451 O LYS 56 -5.975 29.404 -11.546 1.00 0.00 ATOM 452 C LYS 56 -5.933 30.636 -11.580 1.00 0.00 ATOM 453 N TRP 57 -5.075 31.264 -10.804 1.00 0.00 ATOM 454 CA TRP 57 -4.255 30.562 -9.804 1.00 0.00 ATOM 455 CB TRP 57 -3.349 31.665 -9.152 1.00 0.00 ATOM 456 CG TRP 57 -2.593 31.072 -7.973 1.00 0.00 ATOM 457 CD1 TRP 57 -2.629 31.522 -6.703 1.00 0.00 ATOM 458 CD2 TRP 57 -1.721 29.927 -8.023 1.00 0.00 ATOM 459 CE2 TRP 57 -1.255 29.738 -6.703 1.00 0.00 ATOM 460 CE3 TRP 57 -1.303 29.029 -8.989 1.00 0.00 ATOM 461 NE1 TRP 57 -1.807 30.715 -5.935 1.00 0.00 ATOM 462 CZ2 TRP 57 -0.378 28.703 -6.369 1.00 0.00 ATOM 463 CZ3 TRP 57 -0.428 27.987 -8.683 1.00 0.00 ATOM 464 CH2 TRP 57 0.026 27.828 -7.362 1.00 0.00 ATOM 465 O TRP 57 -4.738 28.654 -8.492 1.00 0.00 ATOM 466 C TRP 57 -5.085 29.814 -8.764 1.00 0.00 ATOM 467 N LEU 58 -6.204 30.407 -8.343 1.00 0.00 ATOM 468 CA LEU 58 -6.967 29.889 -7.204 1.00 0.00 ATOM 469 CB LEU 58 -7.197 31.015 -6.199 1.00 0.00 ATOM 470 CG LEU 58 -5.947 31.749 -5.700 1.00 0.00 ATOM 471 CD1 LEU 58 -6.349 32.925 -4.821 1.00 0.00 ATOM 472 CD2 LEU 58 -5.056 30.783 -4.933 1.00 0.00 ATOM 473 O LEU 58 -8.813 28.485 -6.872 1.00 0.00 ATOM 474 C LEU 58 -8.310 29.315 -7.622 1.00 0.00 ATOM 475 N GLY 59 -8.653 29.433 -8.900 1.00 0.00 ATOM 476 CA GLY 59 -9.825 28.787 -9.461 1.00 0.00 ATOM 477 O GLY 59 -11.967 28.735 -8.327 1.00 0.00 ATOM 478 C GLY 59 -11.032 29.411 -8.776 1.00 0.00 ATOM 479 N LYS 60 -11.030 30.851 -8.673 1.00 0.00 ATOM 480 CA LYS 60 -12.125 31.559 -8.048 1.00 0.00 ATOM 481 CB LYS 60 -11.673 32.234 -6.775 1.00 0.00 ATOM 482 CG LYS 60 -11.231 31.238 -5.730 1.00 0.00 ATOM 483 CD LYS 60 -12.294 30.185 -5.508 1.00 0.00 ATOM 484 CE LYS 60 -12.581 30.003 -4.028 1.00 0.00 ATOM 485 NZ LYS 60 -12.026 28.723 -3.507 1.00 0.00 ATOM 486 O LYS 60 -11.559 33.256 -9.690 1.00 0.00 ATOM 487 C LYS 60 -12.416 32.807 -8.887 1.00 0.00 ATOM 488 N GLU 61 -13.651 33.469 -8.702 1.00 0.00 ATOM 489 CA GLU 61 -13.943 34.769 -9.263 1.00 0.00 ATOM 490 CB GLU 61 -15.378 34.868 -9.786 1.00 0.00 ATOM 491 CG GLU 61 -15.704 33.879 -10.893 1.00 0.00 ATOM 492 CD GLU 61 -17.105 34.062 -11.441 1.00 0.00 ATOM 493 OE1 GLU 61 -17.840 34.928 -10.920 1.00 0.00 ATOM 494 OE2 GLU 61 -17.470 33.340 -12.392 1.00 0.00 ATOM 495 O GLU 61 -14.136 35.746 -7.100 1.00 0.00 ATOM 496 C GLU 61 -13.696 35.871 -8.257 1.00 0.00 ATOM 497 N LEU 62 -13.173 36.989 -8.713 1.00 0.00 ATOM 498 CA LEU 62 -13.054 38.183 -7.891 1.00 0.00 ATOM 499 CB LEU 62 -11.619 38.590 -7.666 1.00 0.00 ATOM 500 CG LEU 62 -10.635 37.624 -7.080 1.00 0.00 ATOM 501 CD1 LEU 62 -9.208 38.178 -7.219 1.00 0.00 ATOM 502 CD2 LEU 62 -11.039 37.376 -5.645 1.00 0.00 ATOM 503 O LEU 62 -13.509 39.599 -9.750 1.00 0.00 ATOM 504 C LEU 62 -13.852 39.263 -8.608 1.00 0.00 ATOM 505 N ASN 63 -15.007 40.119 -8.389 1.00 0.00 ATOM 506 CA ASN 63 -15.497 41.087 -9.356 1.00 0.00 ATOM 507 CB ASN 63 -16.861 41.630 -8.921 1.00 0.00 ATOM 508 CG ASN 63 -17.982 40.625 -9.038 1.00 0.00 ATOM 509 ND2 ASN 63 -18.895 40.637 -8.089 1.00 0.00 ATOM 510 OD1 ASN 63 -18.035 39.861 -9.995 1.00 0.00 ATOM 511 O ASN 63 -14.132 42.801 -8.475 1.00 0.00 ATOM 512 C ASN 63 -14.546 42.254 -9.485 1.00 0.00 ATOM 513 N PRO 64 -14.328 42.752 -10.714 1.00 0.00 ATOM 514 CA PRO 64 -13.351 43.856 -10.834 1.00 0.00 ATOM 515 CB PRO 64 -13.318 44.157 -12.332 1.00 0.00 ATOM 516 CG PRO 64 -13.711 42.871 -12.981 1.00 0.00 ATOM 517 CD PRO 64 -14.753 42.259 -12.088 1.00 0.00 ATOM 518 O PRO 64 -12.813 45.861 -9.645 1.00 0.00 ATOM 519 C PRO 64 -13.701 45.125 -10.069 1.00 0.00 ATOM 520 N VAL 65 -14.976 45.518 -10.070 1.00 0.00 ATOM 521 CA VAL 65 -15.405 46.707 -9.351 1.00 0.00 ATOM 522 CB VAL 65 -16.946 46.966 -9.563 1.00 0.00 ATOM 523 CG1 VAL 65 -17.450 48.150 -8.690 1.00 0.00 ATOM 524 CG2 VAL 65 -17.246 47.263 -10.997 1.00 0.00 ATOM 525 O VAL 65 -14.678 47.670 -7.277 1.00 0.00 ATOM 526 C VAL 65 -15.083 46.647 -7.867 1.00 0.00 ATOM 527 N LEU 66 -15.347 45.488 -7.255 1.00 0.00 ATOM 528 CA LEU 66 -15.062 45.321 -5.831 1.00 0.00 ATOM 529 CB LEU 66 -15.535 43.953 -5.346 1.00 0.00 ATOM 530 CG LEU 66 -17.054 43.830 -5.073 1.00 0.00 ATOM 531 CD1 LEU 66 -17.449 42.348 -4.982 1.00 0.00 ATOM 532 CD2 LEU 66 -17.484 44.570 -3.836 1.00 0.00 ATOM 533 O LEU 66 -13.211 46.130 -4.541 1.00 0.00 ATOM 534 C LEU 66 -13.574 45.513 -5.544 1.00 0.00 ATOM 535 N ILE 67 -12.703 44.987 -6.440 1.00 0.00 ATOM 536 CA ILE 67 -11.269 45.145 -6.269 1.00 0.00 ATOM 537 CB ILE 67 -10.495 44.264 -7.314 1.00 0.00 ATOM 538 CG1 ILE 67 -10.865 42.787 -7.144 1.00 0.00 ATOM 539 CG2 ILE 67 -8.984 44.425 -7.130 1.00 0.00 ATOM 540 CD1 ILE 67 -10.518 42.206 -5.775 1.00 0.00 ATOM 541 O ILE 67 -9.944 47.010 -5.558 1.00 0.00 ATOM 542 C ILE 67 -10.804 46.588 -6.358 1.00 0.00 ATOM 543 N PHE 68 -11.373 47.316 -7.334 1.00 0.00 ATOM 544 CA PHE 68 -11.061 48.705 -7.499 1.00 0.00 ATOM 545 CB PHE 68 -11.671 49.217 -8.851 1.00 0.00 ATOM 546 CG PHE 68 -11.337 48.472 -10.131 1.00 0.00 ATOM 547 CD1 PHE 68 -10.350 47.512 -10.238 1.00 0.00 ATOM 548 CD2 PHE 68 -12.115 48.815 -11.274 1.00 0.00 ATOM 549 CE1 PHE 68 -10.156 46.909 -11.492 1.00 0.00 ATOM 550 CE2 PHE 68 -11.880 48.201 -12.488 1.00 0.00 ATOM 551 CZ PHE 68 -10.878 47.264 -12.619 1.00 0.00 ATOM 552 O PHE 68 -10.828 50.545 -6.015 1.00 0.00 ATOM 553 C PHE 68 -11.437 49.510 -6.260 1.00 0.00 ATOM 554 N ASN 69 -12.575 49.190 -5.668 1.00 0.00 ATOM 555 CA ASN 69 -13.078 49.937 -4.511 1.00 0.00 ATOM 556 CB ASN 69 -14.607 49.938 -4.497 1.00 0.00 ATOM 557 CG ASN 69 -15.199 50.741 -5.637 1.00 0.00 ATOM 558 ND2 ASN 69 -16.422 50.397 -6.028 1.00 0.00 ATOM 559 OD1 ASN 69 -14.567 51.657 -6.159 1.00 0.00 ATOM 560 O ASN 69 -12.902 49.936 -2.087 1.00 0.00 ATOM 561 C ASN 69 -12.614 49.399 -3.151 1.00 0.00 ATOM 562 N TYR 70 -11.743 48.319 -3.301 1.00 0.00 ATOM 563 CA TYR 70 -11.056 47.751 -2.140 1.00 0.00 ATOM 564 CB TYR 70 -11.723 46.414 -1.745 1.00 0.00 ATOM 565 CG TYR 70 -13.115 46.554 -1.170 1.00 0.00 ATOM 566 CD1 TYR 70 -14.239 45.998 -1.814 1.00 0.00 ATOM 567 CD2 TYR 70 -13.321 47.312 -0.002 1.00 0.00 ATOM 568 CE1 TYR 70 -15.547 46.204 -1.288 1.00 0.00 ATOM 569 CE2 TYR 70 -14.597 47.532 0.508 1.00 0.00 ATOM 570 CZ TYR 70 -15.694 46.988 -0.114 1.00 0.00 ATOM 571 OH TYR 70 -16.958 47.199 0.420 1.00 0.00 ATOM 572 O TYR 70 -9.287 46.279 -2.870 1.00 0.00 ATOM 573 C TYR 70 -9.630 47.427 -2.574 1.00 0.00 ATOM 574 N PRO 71 -8.767 48.436 -2.627 1.00 0.00 ATOM 575 CA PRO 71 -7.380 48.229 -3.065 1.00 0.00 ATOM 576 CB PRO 71 -6.822 49.683 -3.023 1.00 0.00 ATOM 577 CG PRO 71 -8.033 50.523 -3.258 1.00 0.00 ATOM 578 CD PRO 71 -9.059 49.832 -2.376 1.00 0.00 ATOM 579 O PRO 71 -5.456 47.109 -2.771 1.00 0.00 ATOM 580 C PRO 71 -6.590 47.195 -2.291 1.00 0.00 ATOM 581 N THR 72 -6.834 46.836 -0.750 1.00 0.00 ATOM 582 CA THR 72 -5.615 46.566 0.037 1.00 0.00 ATOM 583 CB THR 72 -5.797 46.952 1.516 1.00 0.00 ATOM 584 CG2 THR 72 -6.102 48.439 1.643 1.00 0.00 ATOM 585 OG1 THR 72 -6.885 46.207 2.078 1.00 0.00 ATOM 586 O THR 72 -6.262 44.265 -0.254 1.00 0.00 ATOM 587 C THR 72 -5.353 45.079 -0.085 1.00 0.00 ATOM 588 N ILE 73 -4.091 44.750 0.199 1.00 0.00 ATOM 589 CA ILE 73 -3.685 43.331 0.216 1.00 0.00 ATOM 590 CB ILE 73 -2.129 43.247 0.348 1.00 0.00 ATOM 591 CG1 ILE 73 -1.513 43.783 -0.953 1.00 0.00 ATOM 592 CG2 ILE 73 -1.638 41.826 0.609 1.00 0.00 ATOM 593 CD1 ILE 73 -0.005 43.915 -0.838 1.00 0.00 ATOM 594 O ILE 73 -4.728 41.421 1.170 1.00 0.00 ATOM 595 C ILE 73 -4.365 42.599 1.346 1.00 0.00 ATOM 596 N ALA 74 -4.418 43.176 2.554 1.00 0.00 ATOM 597 CA ALA 74 -5.032 42.444 3.664 1.00 0.00 ATOM 598 CB ALA 74 -4.932 43.239 4.958 1.00 0.00 ATOM 599 O ALA 74 -6.958 41.011 3.677 1.00 0.00 ATOM 600 C ALA 74 -6.491 42.106 3.385 1.00 0.00 ATOM 601 N GLN 75 -7.225 43.085 2.865 1.00 0.00 ATOM 602 CA GLN 75 -8.634 42.901 2.560 1.00 0.00 ATOM 603 CB GLN 75 -9.271 44.210 2.094 1.00 0.00 ATOM 604 CG GLN 75 -9.617 45.108 3.248 1.00 0.00 ATOM 605 CD GLN 75 -10.044 46.475 2.803 1.00 0.00 ATOM 606 OE1 GLN 75 -10.648 46.633 1.741 1.00 0.00 ATOM 607 NE2 GLN 75 -9.751 47.480 3.624 1.00 0.00 ATOM 608 O GLN 75 -9.738 41.020 1.553 1.00 0.00 ATOM 609 C GLN 75 -8.820 41.838 1.481 1.00 0.00 ATOM 610 N LEU 76 -7.934 41.848 0.465 1.00 0.00 ATOM 611 CA LEU 76 -7.997 40.877 -0.623 1.00 0.00 ATOM 612 CB LEU 76 -6.956 41.222 -1.681 1.00 0.00 ATOM 613 CG LEU 76 -7.315 42.434 -2.553 1.00 0.00 ATOM 614 CD1 LEU 76 -6.109 42.849 -3.381 1.00 0.00 ATOM 615 CD2 LEU 76 -8.506 42.144 -3.447 1.00 0.00 ATOM 616 O LEU 76 -8.415 38.511 -0.466 1.00 0.00 ATOM 617 C LEU 76 -7.734 39.463 -0.100 1.00 0.00 ATOM 618 N ALA 77 -6.753 39.329 0.786 1.00 0.00 ATOM 619 CA ALA 77 -6.457 38.028 1.369 1.00 0.00 ATOM 620 CB ALA 77 -5.184 38.122 2.240 1.00 0.00 ATOM 621 O ALA 77 -8.000 36.339 2.117 1.00 0.00 ATOM 622 C ALA 77 -7.660 37.527 2.179 1.00 0.00 ATOM 623 N LYS 78 -8.251 38.397 2.966 1.00 0.00 ATOM 624 CA LYS 78 -9.438 38.002 3.745 1.00 0.00 ATOM 625 CB LYS 78 -9.878 39.173 4.648 1.00 0.00 ATOM 626 CG LYS 78 -9.121 39.288 5.968 1.00 0.00 ATOM 627 CD LYS 78 -9.423 40.613 6.649 1.00 0.00 ATOM 628 CE LYS 78 -8.744 40.712 7.998 1.00 0.00 ATOM 629 NZ LYS 78 -8.950 42.056 8.619 1.00 0.00 ATOM 630 O LYS 78 -11.287 36.618 3.078 1.00 0.00 ATOM 631 C LYS 78 -10.568 37.579 2.808 1.00 0.00 ATOM 632 N ARG 79 -10.706 38.303 1.715 1.00 0.00 ATOM 633 CA ARG 79 -11.749 37.998 0.740 1.00 0.00 ATOM 634 CB ARG 79 -11.733 38.897 -0.433 1.00 0.00 ATOM 635 CG ARG 79 -12.855 38.636 -1.427 1.00 0.00 ATOM 636 CD ARG 79 -12.857 39.690 -2.522 1.00 0.00 ATOM 637 NE ARG 79 -13.923 39.478 -3.496 1.00 0.00 ATOM 638 CZ ARG 79 -14.184 40.311 -4.501 1.00 0.00 ATOM 639 NH1 ARG 79 -13.459 41.410 -4.654 1.00 0.00 ATOM 640 NH2 ARG 79 -15.156 40.039 -5.360 1.00 0.00 ATOM 641 O ARG 79 -12.445 35.826 -0.007 1.00 0.00 ATOM 642 C ARG 79 -11.513 36.615 0.140 1.00 0.00 ATOM 643 N LEU 80 -10.274 36.350 -0.252 1.00 0.00 ATOM 644 CA LEU 80 -9.951 35.055 -0.838 1.00 0.00 ATOM 645 CB LEU 80 -8.525 35.007 -1.374 1.00 0.00 ATOM 646 CG LEU 80 -8.257 35.879 -2.607 1.00 0.00 ATOM 647 CD1 LEU 80 -6.769 35.887 -2.927 1.00 0.00 ATOM 648 CD2 LEU 80 -9.061 35.352 -3.786 1.00 0.00 ATOM 649 O LEU 80 -10.651 32.847 -0.183 1.00 0.00 ATOM 650 C LEU 80 -10.166 33.935 0.169 1.00 0.00 ATOM 651 N GLY 81 -9.808 34.155 1.429 1.00 0.00 ATOM 652 CA GLY 81 -9.989 33.152 2.463 1.00 0.00 ATOM 653 O GLY 81 -11.868 31.663 2.772 1.00 0.00 ATOM 654 C GLY 81 -11.470 32.824 2.645 1.00 0.00 ATOM 655 N GLU 82 -12.309 33.877 2.654 1.00 0.00 ATOM 656 CA GLU 82 -13.751 33.709 2.787 1.00 0.00 ATOM 657 CB GLU 82 -14.447 35.070 2.814 1.00 0.00 ATOM 658 CG GLU 82 -15.949 34.997 3.039 1.00 0.00 ATOM 659 CD GLU 82 -16.597 36.365 3.094 1.00 0.00 ATOM 660 OE1 GLU 82 -15.872 37.373 2.971 1.00 0.00 ATOM 661 OE2 GLU 82 -17.835 36.430 3.261 1.00 0.00 ATOM 662 O GLU 82 -15.264 32.075 1.794 1.00 0.00 ATOM 663 C GLU 82 -14.344 32.895 1.621 1.00 0.00 ATOM 664 N LEU 83 -13.953 33.253 0.408 1.00 0.00 ATOM 665 CA LEU 83 -14.441 32.522 -0.757 1.00 0.00 ATOM 666 CB LEU 83 -13.894 33.162 -2.037 1.00 0.00 ATOM 667 CG LEU 83 -14.409 34.565 -2.364 1.00 0.00 ATOM 668 CD1 LEU 83 -13.666 35.142 -3.559 1.00 0.00 ATOM 669 CD2 LEU 83 -15.891 34.528 -2.699 1.00 0.00 ATOM 670 O LEU 83 -14.853 30.159 -0.783 1.00 0.00 ATOM 671 C LEU 83 -14.026 31.060 -0.648 1.00 0.00 ATOM 672 N TYR 84 -12.786 30.806 -0.209 1.00 0.00 ATOM 673 CA TYR 84 -12.300 29.441 -0.086 1.00 0.00 ATOM 674 CB TYR 84 -10.806 29.450 0.277 1.00 0.00 ATOM 675 CG TYR 84 -10.221 28.064 0.418 1.00 0.00 ATOM 676 CD1 TYR 84 -9.750 27.375 -0.701 1.00 0.00 ATOM 677 CD2 TYR 84 -10.168 27.430 1.661 1.00 0.00 ATOM 678 CE1 TYR 84 -9.235 26.089 -0.587 1.00 0.00 ATOM 679 CE2 TYR 84 -9.660 26.143 1.785 1.00 0.00 ATOM 680 CZ TYR 84 -9.193 25.483 0.657 1.00 0.00 ATOM 681 OH TYR 84 -8.656 24.214 0.770 1.00 0.00 ATOM 682 O TYR 84 -13.601 27.609 0.693 1.00 0.00 ATOM 683 C TYR 84 -13.064 28.675 0.984 1.00 0.00 ATOM 684 N LEU 85 -13.425 29.366 2.056 1.00 0.00 ATOM 685 CA LEU 85 -14.176 28.736 3.129 1.00 0.00 ATOM 686 CB LEU 85 -14.153 29.578 4.412 1.00 0.00 ATOM 687 CG LEU 85 -12.749 29.804 4.964 1.00 0.00 ATOM 688 CD1 LEU 85 -12.753 30.720 6.221 1.00 0.00 ATOM 689 CD2 LEU 85 -12.106 28.484 5.166 1.00 0.00 ATOM 690 O LEU 85 -16.216 29.420 2.063 1.00 0.00 ATOM 691 C LEU 85 -15.607 28.520 2.640 1.00 0.00 TER END