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 try1-opt2, the product of the fully automatic method. REMARK 6 REMARK 6 T0221 model 3 Fri Jul 16 16:36:37 2004 MODEL 3 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 -4.700 27.773 -5.572 1.00 0.00 ATOM 2 CA MET 1 -5.150 26.898 -4.445 1.00 0.00 ATOM 3 CB MET 1 -5.454 27.737 -3.203 1.00 0.00 ATOM 4 CG MET 1 -6.619 28.698 -3.372 1.00 0.00 ATOM 5 SD MET 1 -7.013 29.589 -1.855 1.00 0.00 ATOM 6 CE MET 1 -5.623 30.714 -1.752 1.00 0.00 ATOM 7 O MET 1 -7.107 26.608 -5.814 1.00 0.00 ATOM 8 C MET 1 -6.434 26.191 -4.867 1.00 0.00 ATOM 9 N LYS 2 -6.790 25.126 -4.140 1.00 0.00 ATOM 10 CA LYS 2 -8.000 24.358 -4.417 1.00 0.00 ATOM 11 CB LYS 2 -7.636 22.996 -5.009 1.00 0.00 ATOM 12 CG LYS 2 -6.995 23.068 -6.384 1.00 0.00 ATOM 13 CD LYS 2 -6.743 21.680 -6.951 1.00 0.00 ATOM 14 CE LYS 2 -6.103 21.752 -8.327 1.00 0.00 ATOM 15 NZ LYS 2 -5.824 20.398 -8.882 1.00 0.00 ATOM 16 O LYS 2 -8.249 23.825 -2.095 1.00 0.00 ATOM 17 C LYS 2 -8.808 24.133 -3.147 1.00 0.00 ATOM 18 N THR 3 -10.188 24.258 -3.271 1.00 0.00 ATOM 19 CA THR 3 -11.046 23.979 -2.131 1.00 0.00 ATOM 20 CB THR 3 -12.562 24.203 -2.533 1.00 0.00 ATOM 21 CG2 THR 3 -13.490 23.818 -1.365 1.00 0.00 ATOM 22 OG1 THR 3 -12.795 25.576 -2.869 1.00 0.00 ATOM 23 O THR 3 -10.770 22.391 -0.353 1.00 0.00 ATOM 24 C THR 3 -10.784 22.585 -1.567 1.00 0.00 ATOM 25 N ILE 4 -10.518 21.629 -2.442 1.00 0.00 ATOM 26 CA ILE 4 -10.264 20.257 -2.019 1.00 0.00 ATOM 27 CB ILE 4 -10.410 19.272 -3.194 1.00 0.00 ATOM 28 CG1 ILE 4 -11.837 19.307 -3.747 1.00 0.00 ATOM 29 CG2 ILE 4 -10.105 17.853 -2.740 1.00 0.00 ATOM 30 CD1 ILE 4 -12.014 18.531 -5.032 1.00 0.00 ATOM 31 O ILE 4 -8.612 19.995 -0.255 1.00 0.00 ATOM 32 C ILE 4 -8.859 20.094 -1.459 1.00 0.00 ATOM 33 N GLN 5 -7.915 19.888 -2.580 1.00 0.00 ATOM 34 CA GLN 5 -6.515 19.752 -2.185 1.00 0.00 ATOM 35 CB GLN 5 -5.591 19.896 -3.407 1.00 0.00 ATOM 36 CG GLN 5 -5.896 18.986 -4.589 1.00 0.00 ATOM 37 CD GLN 5 -5.547 17.556 -4.197 1.00 0.00 ATOM 38 OE1 GLN 5 -4.500 17.397 -3.597 1.00 0.00 ATOM 39 NE2 GLN 5 -6.365 16.553 -4.496 1.00 0.00 ATOM 40 O GLN 5 -6.764 21.780 -0.913 1.00 0.00 ATOM 41 C GLN 5 -6.198 20.689 -1.018 1.00 0.00 ATOM 42 N PRO 6 -5.254 20.291 -0.147 1.00 0.00 ATOM 43 CA PRO 6 -4.813 21.047 1.027 1.00 0.00 ATOM 44 CB PRO 6 -3.562 20.304 1.500 1.00 0.00 ATOM 45 CG PRO 6 -3.777 18.894 1.056 1.00 0.00 ATOM 46 CD PRO 6 -4.434 18.977 -0.292 1.00 0.00 ATOM 47 O PRO 6 -3.586 22.802 -0.058 1.00 0.00 ATOM 48 C PRO 6 -4.478 22.507 0.740 1.00 0.00 ATOM 49 N CYS 7 -5.276 23.371 1.570 1.00 0.00 ATOM 50 CA CYS 7 -5.082 24.811 1.479 1.00 0.00 ATOM 51 CB CYS 7 -6.048 25.418 0.458 1.00 0.00 ATOM 52 SG CYS 7 -5.892 27.208 0.256 1.00 0.00 ATOM 53 O CYS 7 -6.294 25.090 3.541 1.00 0.00 ATOM 54 C CYS 7 -5.340 25.443 2.846 1.00 0.00 ATOM 55 N SER 8 -4.490 26.393 3.216 1.00 0.00 ATOM 56 CA SER 8 -4.634 27.066 4.502 1.00 0.00 ATOM 57 CB SER 8 -3.512 26.649 5.455 1.00 0.00 ATOM 58 OG SER 8 -3.627 25.282 5.810 1.00 0.00 ATOM 59 O SER 8 -4.240 29.092 3.261 1.00 0.00 ATOM 60 C SER 8 -4.576 28.580 4.329 1.00 0.00 ATOM 61 N VAL 9 -4.729 29.393 5.590 1.00 0.00 ATOM 62 CA VAL 9 -4.811 30.840 5.330 1.00 0.00 ATOM 63 CB VAL 9 -5.350 31.602 6.554 1.00 0.00 ATOM 64 CG1 VAL 9 -5.239 33.104 6.336 1.00 0.00 ATOM 65 CG2 VAL 9 -6.813 31.259 6.795 1.00 0.00 ATOM 66 O VAL 9 -3.284 32.182 4.026 1.00 0.00 ATOM 67 C VAL 9 -3.426 31.358 4.941 1.00 0.00 ATOM 68 N GLU 10 -2.405 30.884 5.642 1.00 0.00 ATOM 69 CA GLU 10 -1.031 31.286 5.368 1.00 0.00 ATOM 70 CB GLU 10 -0.041 30.520 6.249 1.00 0.00 ATOM 71 CG GLU 10 1.413 30.901 6.025 1.00 0.00 ATOM 72 CD GLU 10 2.359 30.146 6.938 1.00 0.00 ATOM 73 OE1 GLU 10 1.876 29.333 7.755 1.00 0.00 ATOM 74 OE2 GLU 10 3.584 30.366 6.837 1.00 0.00 ATOM 75 O GLU 10 -0.146 31.860 3.216 1.00 0.00 ATOM 76 C GLU 10 -0.690 30.996 3.910 1.00 0.00 ATOM 77 N ASP 11 -1.020 29.801 3.443 1.00 0.00 ATOM 78 CA ASP 11 -0.774 29.482 2.046 1.00 0.00 ATOM 79 CB ASP 11 -1.219 28.052 1.735 1.00 0.00 ATOM 80 CG ASP 11 -0.289 27.011 2.329 1.00 0.00 ATOM 81 OD1 ASP 11 0.816 27.387 2.774 1.00 0.00 ATOM 82 OD2 ASP 11 -0.667 25.821 2.350 1.00 0.00 ATOM 83 O ASP 11 -0.951 30.765 0.018 1.00 0.00 ATOM 84 C ASP 11 -1.505 30.392 1.057 1.00 0.00 ATOM 85 N ILE 12 -2.730 30.772 1.455 1.00 0.00 ATOM 86 CA ILE 12 -3.539 31.667 0.627 1.00 0.00 ATOM 87 CB ILE 12 -4.963 31.779 1.138 1.00 0.00 ATOM 88 CG1 ILE 12 -5.675 30.416 1.015 1.00 0.00 ATOM 89 CG2 ILE 12 -5.733 32.895 0.439 1.00 0.00 ATOM 90 CD1 ILE 12 -7.009 30.348 1.764 1.00 0.00 ATOM 91 O ILE 12 -2.736 33.616 -0.530 1.00 0.00 ATOM 92 C ILE 12 -2.907 33.054 0.555 1.00 0.00 ATOM 93 N GLN 13 -2.527 33.616 1.701 1.00 0.00 ATOM 94 CA GLN 13 -1.934 34.942 1.680 1.00 0.00 ATOM 95 CB GLN 13 -1.764 35.476 3.104 1.00 0.00 ATOM 96 CG GLN 13 -3.071 35.817 3.800 1.00 0.00 ATOM 97 CD GLN 13 -2.871 36.236 5.244 1.00 0.00 ATOM 98 OE1 GLN 13 -1.759 36.179 5.767 1.00 0.00 ATOM 99 NE2 GLN 13 -3.951 36.659 5.890 1.00 0.00 ATOM 100 O GLN 13 -0.326 35.939 0.222 1.00 0.00 ATOM 101 C GLN 13 -0.563 34.998 1.030 1.00 0.00 ATOM 102 N SER 14 0.314 34.042 1.307 1.00 0.00 ATOM 103 CA SER 14 1.625 34.077 0.661 1.00 0.00 ATOM 104 CB SER 14 2.527 32.973 1.215 1.00 0.00 ATOM 105 OG SER 14 2.830 33.201 2.581 1.00 0.00 ATOM 106 O SER 14 2.212 34.589 -1.553 1.00 0.00 ATOM 107 C SER 14 1.536 33.886 -0.828 1.00 0.00 ATOM 108 N TRP 15 0.693 32.972 -1.306 1.00 0.00 ATOM 109 CA TRP 15 0.535 32.800 -2.729 1.00 0.00 ATOM 110 CB TRP 15 -0.409 31.628 -2.999 1.00 0.00 ATOM 111 CG TRP 15 0.190 30.290 -2.689 1.00 0.00 ATOM 112 CD1 TRP 15 1.500 30.023 -2.415 1.00 0.00 ATOM 113 CD2 TRP 15 -0.498 29.035 -2.625 1.00 0.00 ATOM 114 CE2 TRP 15 0.458 28.052 -2.305 1.00 0.00 ATOM 115 CE3 TRP 15 -1.829 28.646 -2.805 1.00 0.00 ATOM 116 NE1 TRP 15 1.672 28.680 -2.182 1.00 0.00 ATOM 117 CZ2 TRP 15 0.126 26.704 -2.162 1.00 0.00 ATOM 118 CZ3 TRP 15 -2.152 27.311 -2.662 1.00 0.00 ATOM 119 CH2 TRP 15 -1.183 26.354 -2.345 1.00 0.00 ATOM 120 O TRP 15 0.283 34.474 -4.451 1.00 0.00 ATOM 121 C TRP 15 -0.076 34.046 -3.345 1.00 0.00 ATOM 122 N LEU 16 -1.015 34.665 -2.659 1.00 0.00 ATOM 123 CA LEU 16 -1.611 35.886 -3.225 1.00 0.00 ATOM 124 CB LEU 16 -2.745 36.394 -2.332 1.00 0.00 ATOM 125 CG LEU 16 -3.471 37.653 -2.807 1.00 0.00 ATOM 126 CD1 LEU 16 -4.135 37.415 -4.155 1.00 0.00 ATOM 127 CD2 LEU 16 -4.548 38.062 -1.812 1.00 0.00 ATOM 128 O LEU 16 -0.496 37.667 -4.380 1.00 0.00 ATOM 129 C LEU 16 -0.552 36.969 -3.342 1.00 0.00 ATOM 130 N ILE 17 0.265 37.160 -2.332 1.00 0.00 ATOM 131 CA ILE 17 1.325 38.172 -2.343 1.00 0.00 ATOM 132 CB ILE 17 2.058 38.122 -0.989 1.00 0.00 ATOM 133 CG1 ILE 17 1.201 38.835 0.043 1.00 0.00 ATOM 134 CG2 ILE 17 3.493 38.785 -1.096 1.00 0.00 ATOM 135 CD1 ILE 17 1.723 38.685 1.488 1.00 0.00 ATOM 136 O ILE 17 2.681 38.839 -4.203 1.00 0.00 ATOM 137 C ILE 17 2.298 37.910 -3.489 1.00 0.00 ATOM 138 N ASP 18 2.710 36.654 -3.660 1.00 0.00 ATOM 139 CA ASP 18 3.641 36.290 -4.721 1.00 0.00 ATOM 140 CB ASP 18 3.964 34.794 -4.713 1.00 0.00 ATOM 141 CG ASP 18 4.835 34.392 -3.539 1.00 0.00 ATOM 142 OD1 ASP 18 5.388 35.294 -2.874 1.00 0.00 ATOM 143 OD2 ASP 18 4.962 33.177 -3.283 1.00 0.00 ATOM 144 O ASP 18 3.773 37.162 -6.963 1.00 0.00 ATOM 145 C ASP 18 3.077 36.632 -6.099 1.00 0.00 ATOM 146 N GLN 19 1.796 36.330 -6.266 1.00 0.00 ATOM 147 CA GLN 19 1.181 36.634 -7.552 1.00 0.00 ATOM 148 CB GLN 19 -0.236 36.064 -7.638 1.00 0.00 ATOM 149 CG GLN 19 -0.292 34.546 -7.712 1.00 0.00 ATOM 150 CD GLN 19 0.398 33.997 -8.945 1.00 0.00 ATOM 151 OE1 GLN 19 0.212 34.506 -10.050 1.00 0.00 ATOM 152 NE2 GLN 19 1.198 32.953 -8.758 1.00 0.00 ATOM 153 O GLN 19 1.358 38.639 -8.852 1.00 0.00 ATOM 154 C GLN 19 1.097 38.147 -7.760 1.00 0.00 ATOM 155 N PHE 20 0.729 38.933 -6.712 1.00 0.00 ATOM 156 CA PHE 20 0.669 40.393 -6.806 1.00 0.00 ATOM 157 CB PHE 20 0.223 40.987 -5.467 1.00 0.00 ATOM 158 CG PHE 20 -1.219 40.730 -5.139 1.00 0.00 ATOM 159 CD1 PHE 20 -2.093 40.270 -6.109 1.00 0.00 ATOM 160 CD2 PHE 20 -1.703 40.948 -3.861 1.00 0.00 ATOM 161 CE1 PHE 20 -3.421 40.033 -5.807 1.00 0.00 ATOM 162 CE2 PHE 20 -3.031 40.711 -3.560 1.00 0.00 ATOM 163 CZ PHE 20 -3.888 40.255 -4.526 1.00 0.00 ATOM 164 O PHE 20 2.119 41.864 -8.001 1.00 0.00 ATOM 165 C PHE 20 2.020 40.994 -7.139 1.00 0.00 ATOM 166 N ALA 21 3.070 40.518 -6.416 1.00 0.00 ATOM 167 CA ALA 21 4.399 41.060 -6.702 1.00 0.00 ATOM 168 CB ALA 21 5.437 40.423 -5.791 1.00 0.00 ATOM 169 O ALA 21 5.498 41.663 -8.751 1.00 0.00 ATOM 170 C ALA 21 4.861 40.810 -8.140 1.00 0.00 ATOM 171 N GLN 22 4.544 39.642 -8.633 1.00 0.00 ATOM 172 CA GLN 22 4.926 39.275 -9.999 1.00 0.00 ATOM 173 CB GLN 22 4.636 37.769 -10.237 1.00 0.00 ATOM 174 CG GLN 22 5.023 37.301 -11.644 1.00 0.00 ATOM 175 CD GLN 22 4.692 35.843 -11.912 1.00 0.00 ATOM 176 OE1 GLN 22 4.863 35.355 -13.032 1.00 0.00 ATOM 177 NE2 GLN 22 4.220 35.140 -10.890 1.00 0.00 ATOM 178 O GLN 22 4.771 40.666 -11.936 1.00 0.00 ATOM 179 C GLN 22 4.174 40.125 -11.013 1.00 0.00 ATOM 180 N GLN 23 2.853 40.253 -10.836 1.00 0.00 ATOM 181 CA GLN 23 2.029 41.018 -11.751 1.00 0.00 ATOM 182 CB GLN 23 0.566 40.923 -11.316 1.00 0.00 ATOM 183 CG GLN 23 -0.408 41.617 -12.254 1.00 0.00 ATOM 184 CD GLN 23 -0.433 40.989 -13.634 1.00 0.00 ATOM 185 OE1 GLN 23 -0.494 39.767 -13.771 1.00 0.00 ATOM 186 NE2 GLN 23 -0.389 41.826 -14.665 1.00 0.00 ATOM 187 O GLN 23 2.396 43.109 -12.808 1.00 0.00 ATOM 188 C GLN 23 2.417 42.475 -11.750 1.00 0.00 ATOM 189 N LEU 24 2.734 43.020 -10.584 1.00 0.00 ATOM 190 CA LEU 24 2.999 44.462 -10.489 1.00 0.00 ATOM 191 CB LEU 24 2.497 44.970 -9.142 1.00 0.00 ATOM 192 CG LEU 24 0.980 44.968 -8.954 1.00 0.00 ATOM 193 CD1 LEU 24 0.619 45.263 -7.526 1.00 0.00 ATOM 194 CD2 LEU 24 0.348 46.017 -9.882 1.00 0.00 ATOM 195 O LEU 24 4.827 45.972 -10.652 1.00 0.00 ATOM 196 C LEU 24 4.472 44.790 -10.647 1.00 0.00 ATOM 197 N ASP 25 5.367 43.788 -10.771 1.00 0.00 ATOM 198 CA ASP 25 6.812 44.071 -10.881 1.00 0.00 ATOM 199 CB ASP 25 7.080 44.976 -12.082 1.00 0.00 ATOM 200 CG ASP 25 6.857 44.178 -13.350 1.00 0.00 ATOM 201 OD1 ASP 25 7.180 42.967 -13.342 1.00 0.00 ATOM 202 OD2 ASP 25 6.389 44.753 -14.344 1.00 0.00 ATOM 203 O ASP 25 8.176 45.640 -9.663 1.00 0.00 ATOM 204 C ASP 25 7.349 44.727 -9.620 1.00 0.00 ATOM 205 N VAL 26 6.849 44.282 -8.460 1.00 0.00 ATOM 206 CA VAL 26 7.270 44.832 -7.178 1.00 0.00 ATOM 207 CB VAL 26 6.087 45.334 -6.348 1.00 0.00 ATOM 208 CG1 VAL 26 6.531 45.874 -4.988 1.00 0.00 ATOM 209 CG2 VAL 26 5.332 46.444 -7.099 1.00 0.00 ATOM 210 O VAL 26 7.596 42.615 -6.366 1.00 0.00 ATOM 211 C VAL 26 8.019 43.783 -6.354 1.00 0.00 ATOM 212 N ASP 27 9.019 44.169 -5.642 1.00 0.00 ATOM 213 CA ASP 27 9.777 43.223 -4.813 1.00 0.00 ATOM 214 CB ASP 27 11.065 43.881 -4.313 1.00 0.00 ATOM 215 CG ASP 27 12.080 44.091 -5.419 1.00 0.00 ATOM 216 OD1 ASP 27 11.890 43.524 -6.516 1.00 0.00 ATOM 217 OD2 ASP 27 13.067 44.822 -5.189 1.00 0.00 ATOM 218 O ASP 27 8.150 43.508 -3.044 1.00 0.00 ATOM 219 C ASP 27 8.965 42.772 -3.611 1.00 0.00 ATOM 220 N PRO 28 9.189 41.509 -3.214 1.00 0.00 ATOM 221 CA PRO 28 8.391 40.883 -2.151 1.00 0.00 ATOM 222 CB PRO 28 9.083 39.538 -1.913 1.00 0.00 ATOM 223 CG PRO 28 9.687 39.191 -3.233 1.00 0.00 ATOM 224 CD PRO 28 10.212 40.479 -3.803 1.00 0.00 ATOM 225 O PRO 28 7.300 41.818 -0.264 1.00 0.00 ATOM 226 C PRO 28 8.365 41.706 -0.876 1.00 0.00 ATOM 227 N ASP 29 9.511 42.241 -0.468 1.00 0.00 ATOM 228 CA ASP 29 9.594 42.981 0.781 1.00 0.00 ATOM 229 CB ASP 29 11.022 43.485 1.011 1.00 0.00 ATOM 230 CG ASP 29 11.980 42.370 1.383 1.00 0.00 ATOM 231 OD1 ASP 29 11.505 41.254 1.684 1.00 0.00 ATOM 232 OD2 ASP 29 13.205 42.611 1.373 1.00 0.00 ATOM 233 O ASP 29 8.360 44.650 1.989 1.00 0.00 ATOM 234 C ASP 29 8.694 44.211 0.884 1.00 0.00 ATOM 235 N ASP 30 8.332 44.759 -0.300 1.00 0.00 ATOM 236 CA ASP 30 7.528 45.985 -0.352 1.00 0.00 ATOM 237 CB ASP 30 7.889 46.810 -1.554 1.00 0.00 ATOM 238 CG ASP 30 9.252 47.403 -1.457 1.00 0.00 ATOM 239 OD1 ASP 30 9.611 47.972 -0.389 1.00 0.00 ATOM 240 OD2 ASP 30 10.010 47.363 -2.444 1.00 0.00 ATOM 241 O ASP 30 5.193 46.545 -0.169 1.00 0.00 ATOM 242 C ASP 30 6.046 45.668 -0.433 1.00 0.00 ATOM 243 N ILE 31 5.700 44.429 -0.761 1.00 0.00 ATOM 244 CA ILE 31 4.278 44.075 -0.871 1.00 0.00 ATOM 245 CB ILE 31 4.060 42.914 -1.861 1.00 0.00 ATOM 246 CG1 ILE 31 4.672 43.254 -3.222 1.00 0.00 ATOM 247 CG2 ILE 31 2.575 42.649 -2.051 1.00 0.00 ATOM 248 CD1 ILE 31 4.098 44.504 -3.854 1.00 0.00 ATOM 249 O ILE 31 3.565 42.478 0.804 1.00 0.00 ATOM 250 C ILE 31 3.784 43.653 0.509 1.00 0.00 ATOM 251 N ASP 32 3.475 44.841 1.382 1.00 0.00 ATOM 252 CA ASP 32 2.987 44.718 2.758 1.00 0.00 ATOM 253 CB ASP 32 3.287 45.992 3.550 1.00 0.00 ATOM 254 CG ASP 32 4.764 46.160 3.846 1.00 0.00 ATOM 255 OD1 ASP 32 5.526 45.193 3.635 1.00 0.00 ATOM 256 OD2 ASP 32 5.161 47.258 4.291 1.00 0.00 ATOM 257 O ASP 32 0.787 44.788 1.749 1.00 0.00 ATOM 258 C ASP 32 1.490 44.490 2.728 1.00 0.00 ATOM 259 N MET 33 0.943 43.951 3.786 1.00 0.00 ATOM 260 CA MET 33 -0.480 43.617 3.775 1.00 0.00 ATOM 261 CB MET 33 -0.870 42.890 5.063 1.00 0.00 ATOM 262 CG MET 33 -0.268 41.501 5.198 1.00 0.00 ATOM 263 SD MET 33 -0.745 40.403 3.850 1.00 0.00 ATOM 264 CE MET 33 -2.494 40.204 4.175 1.00 0.00 ATOM 265 O MET 33 -2.477 44.734 3.145 1.00 0.00 ATOM 266 C MET 33 -1.366 44.838 3.661 1.00 0.00 ATOM 267 N GLU 34 -0.933 45.986 4.181 1.00 0.00 ATOM 268 CA GLU 34 -1.762 47.177 4.121 1.00 0.00 ATOM 269 CB GLU 34 -1.560 48.032 5.372 1.00 0.00 ATOM 270 CG GLU 34 -2.046 47.379 6.656 1.00 0.00 ATOM 271 CD GLU 34 -1.795 48.240 7.879 1.00 0.00 ATOM 272 OE1 GLU 34 -1.280 49.366 7.717 1.00 0.00 ATOM 273 OE2 GLU 34 -2.114 47.787 8.998 1.00 0.00 ATOM 274 O GLU 34 -1.957 49.149 2.758 1.00 0.00 ATOM 275 C GLU 34 -1.417 48.032 2.904 1.00 0.00 ATOM 276 N GLU 35 -0.524 47.463 1.984 1.00 0.00 ATOM 277 CA GLU 35 -0.207 48.255 0.797 1.00 0.00 ATOM 278 CB GLU 35 0.885 47.570 -0.029 1.00 0.00 ATOM 279 CG GLU 35 2.236 47.503 0.665 1.00 0.00 ATOM 280 CD GLU 35 2.917 48.855 0.750 1.00 0.00 ATOM 281 OE1 GLU 35 2.425 49.808 0.110 1.00 0.00 ATOM 282 OE2 GLU 35 3.941 48.960 1.457 1.00 0.00 ATOM 283 O GLU 35 -2.132 47.514 -0.465 1.00 0.00 ATOM 284 C GLU 35 -1.406 48.461 -0.133 1.00 0.00 ATOM 285 N SER 36 -1.592 49.694 -0.584 1.00 0.00 ATOM 286 CA SER 36 -2.532 50.013 -1.670 1.00 0.00 ATOM 287 CB SER 36 -2.852 51.509 -1.678 1.00 0.00 ATOM 288 OG SER 36 -3.669 51.849 -2.784 1.00 0.00 ATOM 289 O SER 36 -0.897 50.089 -3.402 1.00 0.00 ATOM 290 C SER 36 -1.962 49.654 -3.038 1.00 0.00 ATOM 291 N PHE 37 -2.736 48.731 -3.854 1.00 0.00 ATOM 292 CA PHE 37 -2.318 48.491 -5.221 1.00 0.00 ATOM 293 CB PHE 37 -3.421 47.883 -6.059 1.00 0.00 ATOM 294 CG PHE 37 -3.600 46.402 -5.832 1.00 0.00 ATOM 295 CD1 PHE 37 -2.524 45.603 -5.468 1.00 0.00 ATOM 296 CD2 PHE 37 -4.844 45.808 -6.004 1.00 0.00 ATOM 297 CE1 PHE 37 -2.682 44.242 -5.272 1.00 0.00 ATOM 298 CE2 PHE 37 -5.014 44.438 -5.809 1.00 0.00 ATOM 299 CZ PHE 37 -3.933 43.656 -5.445 1.00 0.00 ATOM 300 O PHE 37 -0.910 49.831 -6.624 1.00 0.00 ATOM 301 C PHE 37 -1.937 49.786 -5.918 1.00 0.00 ATOM 302 N ASP 38 -2.811 50.782 -5.814 1.00 0.00 ATOM 303 CA ASP 38 -2.557 52.052 -6.507 1.00 0.00 ATOM 304 CB ASP 38 -3.684 53.050 -6.225 1.00 0.00 ATOM 305 CG ASP 38 -4.944 52.770 -6.989 1.00 0.00 ATOM 306 OD1 ASP 38 -4.971 52.010 -7.990 1.00 0.00 ATOM 307 OD2 ASP 38 -6.001 53.364 -6.651 1.00 0.00 ATOM 308 O ASP 38 -0.436 53.046 -6.877 1.00 0.00 ATOM 309 C ASP 38 -1.241 52.655 -6.030 1.00 0.00 ATOM 310 N ASN 39 -0.963 52.636 -4.723 1.00 0.00 ATOM 311 CA ASN 39 0.339 53.109 -4.224 1.00 0.00 ATOM 312 CB ASN 39 0.399 53.108 -2.689 1.00 0.00 ATOM 313 CG ASN 39 -0.511 54.170 -2.086 1.00 0.00 ATOM 314 ND2 ASN 39 -0.802 53.983 -0.810 1.00 0.00 ATOM 315 OD1 ASN 39 -0.936 55.109 -2.754 1.00 0.00 ATOM 316 O ASN 39 2.591 52.816 -5.058 1.00 0.00 ATOM 317 C ASN 39 1.494 52.298 -4.782 1.00 0.00 ATOM 318 N TYR 40 1.431 51.313 -5.858 1.00 0.00 ATOM 319 CA TYR 40 2.249 50.583 -6.816 1.00 0.00 ATOM 320 CB TYR 40 2.126 49.074 -6.586 1.00 0.00 ATOM 321 CG TYR 40 2.656 48.614 -5.248 1.00 0.00 ATOM 322 CD1 TYR 40 1.790 48.279 -4.216 1.00 0.00 ATOM 323 CD2 TYR 40 4.023 48.514 -5.020 1.00 0.00 ATOM 324 CE1 TYR 40 2.264 47.856 -2.989 1.00 0.00 ATOM 325 CE2 TYR 40 4.517 48.093 -3.801 1.00 0.00 ATOM 326 CZ TYR 40 3.623 47.763 -2.783 1.00 0.00 ATOM 327 OH TYR 40 4.099 47.342 -1.562 1.00 0.00 ATOM 328 O TYR 40 2.214 50.110 -9.170 1.00 0.00 ATOM 329 C TYR 40 1.844 50.859 -8.250 1.00 0.00 ATOM 330 N ASP 41 1.051 51.921 -8.526 1.00 0.00 ATOM 331 CA ASP 41 0.798 52.418 -9.857 1.00 0.00 ATOM 332 CB ASP 41 2.114 52.660 -10.599 1.00 0.00 ATOM 333 CG ASP 41 2.975 53.713 -9.928 1.00 0.00 ATOM 334 OD1 ASP 41 2.441 54.789 -9.588 1.00 0.00 ATOM 335 OD2 ASP 41 4.184 53.462 -9.743 1.00 0.00 ATOM 336 O ASP 41 0.054 51.635 -11.950 1.00 0.00 ATOM 337 C ASP 41 -0.016 51.486 -10.727 1.00 0.00 ATOM 338 N LEU 42 -0.751 50.527 -10.166 1.00 0.00 ATOM 339 CA LEU 42 -1.473 49.589 -11.008 1.00 0.00 ATOM 340 CB LEU 42 -2.112 48.490 -10.128 1.00 0.00 ATOM 341 CG LEU 42 -2.955 47.446 -10.869 1.00 0.00 ATOM 342 CD1 LEU 42 -2.095 46.634 -11.829 1.00 0.00 ATOM 343 CD2 LEU 42 -3.647 46.534 -9.859 1.00 0.00 ATOM 344 O LEU 42 -3.415 50.970 -11.251 1.00 0.00 ATOM 345 C LEU 42 -2.551 50.298 -11.815 1.00 0.00 ATOM 346 N ASN 43 -2.530 50.214 -13.204 1.00 0.00 ATOM 347 CA ASN 43 -3.504 50.856 -14.076 1.00 0.00 ATOM 348 CB ASN 43 -2.810 51.446 -15.305 1.00 0.00 ATOM 349 CG ASN 43 -2.291 50.378 -16.249 1.00 0.00 ATOM 350 ND2 ASN 43 -1.511 50.795 -17.241 1.00 0.00 ATOM 351 OD1 ASN 43 -2.589 49.194 -16.087 1.00 0.00 ATOM 352 O ASN 43 -4.590 48.739 -13.927 1.00 0.00 ATOM 353 C ASN 43 -4.596 49.850 -14.446 1.00 0.00 ATOM 354 N SER 44 -5.545 50.271 -15.245 1.00 0.00 ATOM 355 CA SER 44 -6.651 49.368 -15.582 1.00 0.00 ATOM 356 CB SER 44 -7.726 50.051 -16.430 1.00 0.00 ATOM 357 OG SER 44 -8.319 51.130 -15.728 1.00 0.00 ATOM 358 O SER 44 -6.831 47.021 -16.102 1.00 0.00 ATOM 359 C SER 44 -6.223 48.077 -16.291 1.00 0.00 ATOM 360 N SER 45 -5.232 48.174 -17.166 1.00 0.00 ATOM 361 CA SER 45 -4.760 46.993 -17.878 1.00 0.00 ATOM 362 CB SER 45 -3.637 47.365 -18.846 1.00 0.00 ATOM 363 OG SER 45 -4.107 48.233 -19.863 1.00 0.00 ATOM 364 O SER 45 -4.495 44.798 -16.947 1.00 0.00 ATOM 365 C SER 45 -4.268 46.013 -16.822 1.00 0.00 ATOM 366 N LYS 46 -3.497 46.633 -15.833 1.00 0.00 ATOM 367 CA LYS 46 -2.956 45.810 -14.751 1.00 0.00 ATOM 368 CB LYS 46 -1.840 46.622 -14.010 1.00 0.00 ATOM 369 CG LYS 46 -0.544 46.822 -14.766 1.00 0.00 ATOM 370 CD LYS 46 0.465 47.537 -13.873 1.00 0.00 ATOM 371 CE LYS 46 1.707 47.942 -14.642 1.00 0.00 ATOM 372 NZ LYS 46 2.639 48.738 -13.780 1.00 0.00 ATOM 373 O LYS 46 -4.013 44.248 -13.266 1.00 0.00 ATOM 374 C LYS 46 -4.061 45.372 -13.794 1.00 0.00 ATOM 375 N ALA 47 -4.987 46.297 -13.531 1.00 0.00 ATOM 376 CA ALA 47 -5.991 45.913 -12.538 1.00 0.00 ATOM 377 CB ALA 47 -6.961 47.059 -12.294 1.00 0.00 ATOM 378 O ALA 47 -6.910 43.710 -12.281 1.00 0.00 ATOM 379 C ALA 47 -6.777 44.700 -13.032 1.00 0.00 ATOM 380 N LEU 48 -7.205 44.682 -14.295 1.00 0.00 ATOM 381 CA LEU 48 -8.003 43.534 -14.755 1.00 0.00 ATOM 382 CB LEU 48 -8.709 43.909 -16.086 1.00 0.00 ATOM 383 CG LEU 48 -9.716 45.066 -16.027 1.00 0.00 ATOM 384 CD1 LEU 48 -10.297 45.295 -17.412 1.00 0.00 ATOM 385 CD2 LEU 48 -10.832 44.760 -15.030 1.00 0.00 ATOM 386 O LEU 48 -7.587 41.182 -14.518 1.00 0.00 ATOM 387 C LEU 48 -7.148 42.278 -14.870 1.00 0.00 ATOM 388 N ILE 49 -5.923 42.435 -15.379 1.00 0.00 ATOM 389 CA ILE 49 -5.017 41.308 -15.537 1.00 0.00 ATOM 390 CB ILE 49 -3.723 41.722 -16.261 1.00 0.00 ATOM 391 CG1 ILE 49 -4.021 42.097 -17.714 1.00 0.00 ATOM 392 CG2 ILE 49 -2.718 40.581 -16.253 1.00 0.00 ATOM 393 CD1 ILE 49 -2.864 42.766 -18.422 1.00 0.00 ATOM 394 O ILE 49 -4.458 39.480 -14.091 1.00 0.00 ATOM 395 C ILE 49 -4.613 40.693 -14.201 1.00 0.00 ATOM 396 N LEU 50 -4.509 41.508 -13.158 1.00 0.00 ATOM 397 CA LEU 50 -4.167 40.977 -11.842 1.00 0.00 ATOM 398 CB LEU 50 -3.904 42.111 -10.849 1.00 0.00 ATOM 399 CG LEU 50 -3.581 41.692 -9.413 1.00 0.00 ATOM 400 CD1 LEU 50 -2.316 40.849 -9.372 1.00 0.00 ATOM 401 CD2 LEU 50 -3.368 42.914 -8.532 1.00 0.00 ATOM 402 O LEU 50 -5.047 39.041 -10.761 1.00 0.00 ATOM 403 C LEU 50 -5.290 40.098 -11.322 1.00 0.00 ATOM 404 N LEU 51 -6.525 40.615 -11.449 1.00 0.00 ATOM 405 CA LEU 51 -7.703 39.881 -11.022 1.00 0.00 ATOM 406 CB LEU 51 -8.989 40.640 -11.339 1.00 0.00 ATOM 407 CG LEU 51 -9.286 41.790 -10.373 1.00 0.00 ATOM 408 CD1 LEU 51 -10.323 42.740 -10.947 1.00 0.00 ATOM 409 CD2 LEU 51 -9.751 41.206 -9.049 1.00 0.00 ATOM 410 O LEU 51 -8.013 37.517 -11.196 1.00 0.00 ATOM 411 C LEU 51 -7.734 38.555 -11.773 1.00 0.00 ATOM 412 N GLY 52 -7.522 38.616 -13.086 1.00 0.00 ATOM 413 CA GLY 52 -7.527 37.383 -13.890 1.00 0.00 ATOM 414 O GLY 52 -6.742 35.193 -13.327 1.00 0.00 ATOM 415 C GLY 52 -6.472 36.394 -13.434 1.00 0.00 ATOM 416 N ARG 53 -5.235 36.877 -13.173 1.00 0.00 ATOM 417 CA ARG 53 -4.160 35.999 -12.729 1.00 0.00 ATOM 418 CB ARG 53 -2.843 36.687 -12.651 1.00 0.00 ATOM 419 CG ARG 53 -1.721 35.816 -12.083 1.00 0.00 ATOM 420 CD ARG 53 -0.455 36.621 -11.806 1.00 0.00 ATOM 421 NE ARG 53 0.066 37.264 -13.010 1.00 0.00 ATOM 422 CZ ARG 53 0.524 36.611 -14.074 1.00 0.00 ATOM 423 NH1 ARG 53 0.526 35.283 -14.094 1.00 0.00 ATOM 424 NH2 ARG 53 0.996 37.287 -15.115 1.00 0.00 ATOM 425 O ARG 53 -4.264 34.117 -11.262 1.00 0.00 ATOM 426 C ARG 53 -4.515 35.309 -11.426 1.00 0.00 ATOM 427 N LEU 54 -5.081 36.081 -10.475 1.00 0.00 ATOM 428 CA LEU 54 -5.458 35.507 -9.181 1.00 0.00 ATOM 429 CB LEU 54 -5.812 36.635 -8.204 1.00 0.00 ATOM 430 CG LEU 54 -6.249 36.192 -6.806 1.00 0.00 ATOM 431 CD1 LEU 54 -5.165 35.374 -6.142 1.00 0.00 ATOM 432 CD2 LEU 54 -6.607 37.430 -5.953 1.00 0.00 ATOM 433 O LEU 54 -6.607 33.451 -8.720 1.00 0.00 ATOM 434 C LEU 54 -6.549 34.479 -9.397 1.00 0.00 ATOM 435 N GLU 55 -7.554 34.807 -10.235 1.00 0.00 ATOM 436 CA GLU 55 -8.664 33.859 -10.450 1.00 0.00 ATOM 437 CB GLU 55 -9.701 34.513 -11.393 1.00 0.00 ATOM 438 CG GLU 55 -10.263 35.843 -10.856 1.00 0.00 ATOM 439 CD GLU 55 -11.346 36.478 -11.735 1.00 0.00 ATOM 440 OE1 GLU 55 -11.122 36.656 -12.956 1.00 0.00 ATOM 441 OE2 GLU 55 -12.424 36.819 -11.192 1.00 0.00 ATOM 442 O GLU 55 -8.588 31.493 -10.562 1.00 0.00 ATOM 443 C GLU 55 -8.139 32.579 -10.980 1.00 0.00 ATOM 444 N LYS 56 -7.198 32.683 -11.909 1.00 0.00 ATOM 445 CA LYS 56 -6.642 31.487 -12.495 1.00 0.00 ATOM 446 CB LYS 56 -5.747 31.834 -13.687 1.00 0.00 ATOM 447 CG LYS 56 -6.499 32.370 -14.894 1.00 0.00 ATOM 448 CD LYS 56 -5.552 32.688 -16.039 1.00 0.00 ATOM 449 CE LYS 56 -6.302 33.257 -17.233 1.00 0.00 ATOM 450 NZ LYS 56 -5.382 33.596 -18.354 1.00 0.00 ATOM 451 O LYS 56 -5.967 29.453 -11.360 1.00 0.00 ATOM 452 C LYS 56 -5.870 30.678 -11.455 1.00 0.00 ATOM 453 N TRP 57 -5.024 31.313 -10.670 1.00 0.00 ATOM 454 CA TRP 57 -4.222 30.621 -9.650 1.00 0.00 ATOM 455 CB TRP 57 -3.286 31.571 -8.899 1.00 0.00 ATOM 456 CG TRP 57 -2.311 30.869 -8.005 1.00 0.00 ATOM 457 CD1 TRP 57 -2.280 30.901 -6.641 1.00 0.00 ATOM 458 CD2 TRP 57 -1.222 30.029 -8.413 1.00 0.00 ATOM 459 CE2 TRP 57 -0.576 29.588 -7.241 1.00 0.00 ATOM 460 CE3 TRP 57 -0.732 29.608 -9.652 1.00 0.00 ATOM 461 NE1 TRP 57 -1.240 30.134 -6.173 1.00 0.00 ATOM 462 CZ2 TRP 57 0.534 28.745 -7.273 1.00 0.00 ATOM 463 CZ3 TRP 57 0.369 28.773 -9.680 1.00 0.00 ATOM 464 CH2 TRP 57 0.991 28.350 -8.501 1.00 0.00 ATOM 465 O TRP 57 -4.678 28.755 -8.274 1.00 0.00 ATOM 466 C TRP 57 -5.071 29.879 -8.623 1.00 0.00 ATOM 467 N LEU 58 -6.202 30.473 -8.228 1.00 0.00 ATOM 468 CA LEU 58 -6.985 29.961 -7.101 1.00 0.00 ATOM 469 CB LEU 58 -7.178 31.064 -6.061 1.00 0.00 ATOM 470 CG LEU 58 -5.929 31.745 -5.488 1.00 0.00 ATOM 471 CD1 LEU 58 -6.350 32.768 -4.440 1.00 0.00 ATOM 472 CD2 LEU 58 -5.005 30.703 -4.868 1.00 0.00 ATOM 473 O LEU 58 -8.903 28.633 -6.765 1.00 0.00 ATOM 474 C LEU 58 -8.318 29.380 -7.541 1.00 0.00 ATOM 475 N GLY 59 -8.636 29.489 -8.828 1.00 0.00 ATOM 476 CA GLY 59 -9.795 28.835 -9.406 1.00 0.00 ATOM 477 O GLY 59 -11.975 28.789 -8.348 1.00 0.00 ATOM 478 C GLY 59 -11.017 29.460 -8.751 1.00 0.00 ATOM 479 N LYS 60 -10.979 30.904 -8.626 1.00 0.00 ATOM 480 CA LYS 60 -12.088 31.615 -8.028 1.00 0.00 ATOM 481 CB LYS 60 -11.755 32.017 -6.590 1.00 0.00 ATOM 482 CG LYS 60 -11.485 30.841 -5.664 1.00 0.00 ATOM 483 CD LYS 60 -11.156 31.310 -4.257 1.00 0.00 ATOM 484 CE LYS 60 -10.939 30.134 -3.319 1.00 0.00 ATOM 485 NZ LYS 60 -10.764 30.575 -1.907 1.00 0.00 ATOM 486 O LYS 60 -11.537 33.252 -9.742 1.00 0.00 ATOM 487 C LYS 60 -12.366 32.854 -8.885 1.00 0.00 ATOM 488 N GLU 61 -13.608 33.514 -8.731 1.00 0.00 ATOM 489 CA GLU 61 -13.891 34.807 -9.309 1.00 0.00 ATOM 490 CB GLU 61 -15.316 34.897 -9.860 1.00 0.00 ATOM 491 CG GLU 61 -15.619 33.898 -10.964 1.00 0.00 ATOM 492 CD GLU 61 -17.009 34.070 -11.541 1.00 0.00 ATOM 493 OE1 GLU 61 -17.757 34.938 -11.042 1.00 0.00 ATOM 494 OE2 GLU 61 -17.354 33.338 -12.492 1.00 0.00 ATOM 495 O GLU 61 -13.995 35.761 -7.120 1.00 0.00 ATOM 496 C GLU 61 -13.667 35.920 -8.309 1.00 0.00 ATOM 497 N LEU 62 -13.140 37.036 -8.765 1.00 0.00 ATOM 498 CA LEU 62 -13.039 38.238 -7.953 1.00 0.00 ATOM 499 CB LEU 62 -11.576 38.654 -7.793 1.00 0.00 ATOM 500 CG LEU 62 -10.634 37.606 -7.196 1.00 0.00 ATOM 501 CD1 LEU 62 -9.190 38.077 -7.270 1.00 0.00 ATOM 502 CD2 LEU 62 -10.975 37.347 -5.737 1.00 0.00 ATOM 503 O LEU 62 -13.380 39.736 -9.767 1.00 0.00 ATOM 504 C LEU 62 -13.828 39.307 -8.694 1.00 0.00 ATOM 505 N ASN 63 -14.947 40.223 -8.312 1.00 0.00 ATOM 506 CA ASN 63 -15.514 41.158 -9.268 1.00 0.00 ATOM 507 CB ASN 63 -16.861 41.685 -8.768 1.00 0.00 ATOM 508 CG ASN 63 -17.945 40.626 -8.791 1.00 0.00 ATOM 509 ND2 ASN 63 -18.975 40.816 -7.974 1.00 0.00 ATOM 510 OD1 ASN 63 -17.857 39.650 -9.537 1.00 0.00 ATOM 511 O ASN 63 -14.074 42.873 -8.515 1.00 0.00 ATOM 512 C ASN 63 -14.597 42.340 -9.481 1.00 0.00 ATOM 513 N PRO 64 -14.465 42.814 -10.730 1.00 0.00 ATOM 514 CA PRO 64 -13.521 43.934 -10.934 1.00 0.00 ATOM 515 CB PRO 64 -13.584 44.201 -12.439 1.00 0.00 ATOM 516 CG PRO 64 -13.993 42.894 -13.033 1.00 0.00 ATOM 517 CD PRO 64 -14.965 42.281 -12.065 1.00 0.00 ATOM 518 O PRO 64 -12.955 45.903 -9.691 1.00 0.00 ATOM 519 C PRO 64 -13.848 45.212 -10.177 1.00 0.00 ATOM 520 N VAL 65 -15.129 45.581 -10.108 1.00 0.00 ATOM 521 CA VAL 65 -15.539 46.778 -9.389 1.00 0.00 ATOM 522 CB VAL 65 -17.048 47.018 -9.573 1.00 0.00 ATOM 523 CG1 VAL 65 -17.528 48.221 -8.766 1.00 0.00 ATOM 524 CG2 VAL 65 -17.359 47.222 -11.047 1.00 0.00 ATOM 525 O VAL 65 -14.714 47.786 -7.387 1.00 0.00 ATOM 526 C VAL 65 -15.182 46.776 -7.907 1.00 0.00 ATOM 527 N LEU 66 -15.394 45.643 -7.249 1.00 0.00 ATOM 528 CA LEU 66 -14.970 45.482 -5.863 1.00 0.00 ATOM 529 CB LEU 66 -15.456 44.136 -5.319 1.00 0.00 ATOM 530 CG LEU 66 -16.968 43.906 -5.349 1.00 0.00 ATOM 531 CD1 LEU 66 -17.307 42.538 -4.773 1.00 0.00 ATOM 532 CD2 LEU 66 -17.719 44.996 -4.606 1.00 0.00 ATOM 533 O LEU 66 -12.986 46.260 -4.764 1.00 0.00 ATOM 534 C LEU 66 -13.440 45.630 -5.718 1.00 0.00 ATOM 535 N ILE 67 -12.662 45.186 -6.613 1.00 0.00 ATOM 536 CA ILE 67 -11.211 45.395 -6.549 1.00 0.00 ATOM 537 CB ILE 67 -10.514 44.531 -7.640 1.00 0.00 ATOM 538 CG1 ILE 67 -10.665 43.002 -7.495 1.00 0.00 ATOM 539 CG2 ILE 67 -9.034 44.829 -7.716 1.00 0.00 ATOM 540 CD1 ILE 67 -10.473 42.560 -6.070 1.00 0.00 ATOM 541 O ILE 67 -9.894 47.306 -5.950 1.00 0.00 ATOM 542 C ILE 67 -10.785 46.846 -6.693 1.00 0.00 ATOM 543 N PHE 68 -11.432 47.543 -7.644 1.00 0.00 ATOM 544 CA PHE 68 -11.165 48.935 -7.852 1.00 0.00 ATOM 545 CB PHE 68 -12.022 49.481 -8.997 1.00 0.00 ATOM 546 CG PHE 68 -11.814 50.945 -9.263 1.00 0.00 ATOM 547 CD1 PHE 68 -10.713 51.384 -9.979 1.00 0.00 ATOM 548 CD2 PHE 68 -12.720 51.882 -8.799 1.00 0.00 ATOM 549 CE1 PHE 68 -10.524 52.731 -10.223 1.00 0.00 ATOM 550 CE2 PHE 68 -12.531 53.229 -9.044 1.00 0.00 ATOM 551 CZ PHE 68 -11.438 53.655 -9.753 1.00 0.00 ATOM 552 O PHE 68 -10.811 50.755 -6.355 1.00 0.00 ATOM 553 C PHE 68 -11.479 49.760 -6.609 1.00 0.00 ATOM 554 N ASN 69 -12.573 49.432 -5.941 1.00 0.00 ATOM 555 CA ASN 69 -13.017 50.195 -4.772 1.00 0.00 ATOM 556 CB ASN 69 -14.542 50.167 -4.662 1.00 0.00 ATOM 557 CG ASN 69 -15.222 50.932 -5.781 1.00 0.00 ATOM 558 ND2 ASN 69 -16.457 50.555 -6.088 1.00 0.00 ATOM 559 OD1 ASN 69 -14.640 51.849 -6.361 1.00 0.00 ATOM 560 O ASN 69 -12.516 50.405 -2.432 1.00 0.00 ATOM 561 C ASN 69 -12.461 49.696 -3.432 1.00 0.00 ATOM 562 N TYR 70 -11.807 48.469 -3.330 1.00 0.00 ATOM 563 CA TYR 70 -11.133 47.878 -2.173 1.00 0.00 ATOM 564 CB TYR 70 -11.875 46.611 -1.740 1.00 0.00 ATOM 565 CG TYR 70 -13.305 46.853 -1.317 1.00 0.00 ATOM 566 CD1 TYR 70 -14.356 46.616 -2.192 1.00 0.00 ATOM 567 CD2 TYR 70 -13.600 47.317 -0.040 1.00 0.00 ATOM 568 CE1 TYR 70 -15.667 46.835 -1.814 1.00 0.00 ATOM 569 CE2 TYR 70 -14.906 47.541 0.355 1.00 0.00 ATOM 570 CZ TYR 70 -15.942 47.296 -0.546 1.00 0.00 ATOM 571 OH TYR 70 -17.246 47.513 -0.166 1.00 0.00 ATOM 572 O TYR 70 -9.380 46.399 -2.925 1.00 0.00 ATOM 573 C TYR 70 -9.708 47.545 -2.601 1.00 0.00 ATOM 574 N PRO 71 -8.835 48.545 -2.634 1.00 0.00 ATOM 575 CA PRO 71 -7.447 48.329 -3.067 1.00 0.00 ATOM 576 CB PRO 71 -6.933 49.820 -2.988 1.00 0.00 ATOM 577 CG PRO 71 -8.158 50.653 -3.157 1.00 0.00 ATOM 578 CD PRO 71 -9.214 49.887 -2.369 1.00 0.00 ATOM 579 O PRO 71 -5.747 46.661 -2.834 1.00 0.00 ATOM 580 C PRO 71 -6.673 47.275 -2.300 1.00 0.00 ATOM 581 N THR 72 -6.983 46.570 -1.051 1.00 0.00 ATOM 582 CA THR 72 -5.745 46.335 -0.278 1.00 0.00 ATOM 583 CB THR 72 -5.904 46.776 1.189 1.00 0.00 ATOM 584 CG2 THR 72 -6.215 48.263 1.267 1.00 0.00 ATOM 585 OG1 THR 72 -6.976 46.046 1.798 1.00 0.00 ATOM 586 O THR 72 -6.378 44.022 -0.504 1.00 0.00 ATOM 587 C THR 72 -5.478 44.846 -0.349 1.00 0.00 ATOM 588 N ILE 73 -4.209 44.535 -0.080 1.00 0.00 ATOM 589 CA ILE 73 -3.794 43.121 -0.016 1.00 0.00 ATOM 590 CB ILE 73 -2.244 43.038 0.115 1.00 0.00 ATOM 591 CG1 ILE 73 -1.633 43.524 -1.211 1.00 0.00 ATOM 592 CG2 ILE 73 -1.753 41.629 0.426 1.00 0.00 ATOM 593 CD1 ILE 73 -0.125 43.658 -1.107 1.00 0.00 ATOM 594 O ILE 73 -4.893 41.273 1.004 1.00 0.00 ATOM 595 C ILE 73 -4.447 42.427 1.152 1.00 0.00 ATOM 596 N ALA 74 -4.481 43.048 2.339 1.00 0.00 ATOM 597 CA ALA 74 -5.070 42.355 3.487 1.00 0.00 ATOM 598 CB ALA 74 -5.011 43.222 4.752 1.00 0.00 ATOM 599 O ALA 74 -7.012 40.934 3.557 1.00 0.00 ATOM 600 C ALA 74 -6.532 42.018 3.234 1.00 0.00 ATOM 601 N GLN 75 -7.296 43.016 2.712 1.00 0.00 ATOM 602 CA GLN 75 -8.701 42.758 2.456 1.00 0.00 ATOM 603 CB GLN 75 -9.414 44.014 1.961 1.00 0.00 ATOM 604 CG GLN 75 -9.600 45.021 3.120 1.00 0.00 ATOM 605 CD GLN 75 -10.162 46.309 2.667 1.00 0.00 ATOM 606 OE1 GLN 75 -9.547 46.973 1.740 1.00 0.00 ATOM 607 NE2 GLN 75 -11.221 46.817 3.207 1.00 0.00 ATOM 608 O GLN 75 -9.801 40.834 1.478 1.00 0.00 ATOM 609 C GLN 75 -8.879 41.656 1.408 1.00 0.00 ATOM 610 N LEU 76 -8.015 41.641 0.386 1.00 0.00 ATOM 611 CA LEU 76 -8.074 40.585 -0.630 1.00 0.00 ATOM 612 CB LEU 76 -7.077 40.862 -1.754 1.00 0.00 ATOM 613 CG LEU 76 -7.400 42.073 -2.638 1.00 0.00 ATOM 614 CD1 LEU 76 -6.248 42.341 -3.596 1.00 0.00 ATOM 615 CD2 LEU 76 -8.688 41.813 -3.404 1.00 0.00 ATOM 616 O LEU 76 -8.551 38.249 -0.330 1.00 0.00 ATOM 617 C LEU 76 -7.830 39.202 -0.032 1.00 0.00 ATOM 618 N ALA 77 -6.816 39.101 0.819 1.00 0.00 ATOM 619 CA ALA 77 -6.485 37.821 1.441 1.00 0.00 ATOM 620 CB ALA 77 -5.176 37.905 2.291 1.00 0.00 ATOM 621 O ALA 77 -8.010 36.154 2.273 1.00 0.00 ATOM 622 C ALA 77 -7.669 37.344 2.293 1.00 0.00 ATOM 623 N LYS 78 -8.251 38.239 3.057 1.00 0.00 ATOM 624 CA LYS 78 -9.422 37.866 3.872 1.00 0.00 ATOM 625 CB LYS 78 -9.852 39.067 4.739 1.00 0.00 ATOM 626 CG LYS 78 -9.071 39.235 6.041 1.00 0.00 ATOM 627 CD LYS 78 -9.368 40.584 6.677 1.00 0.00 ATOM 628 CE LYS 78 -8.665 40.736 8.009 1.00 0.00 ATOM 629 NZ LYS 78 -8.869 42.100 8.584 1.00 0.00 ATOM 630 O LYS 78 -11.292 36.459 3.291 1.00 0.00 ATOM 631 C LYS 78 -10.580 37.412 2.973 1.00 0.00 ATOM 632 N ARG 79 -10.781 38.123 1.873 1.00 0.00 ATOM 633 CA ARG 79 -11.852 37.770 0.945 1.00 0.00 ATOM 634 CB ARG 79 -11.890 38.635 -0.253 1.00 0.00 ATOM 635 CG ARG 79 -13.047 38.335 -1.196 1.00 0.00 ATOM 636 CD ARG 79 -13.100 39.355 -2.319 1.00 0.00 ATOM 637 NE ARG 79 -14.201 39.107 -3.245 1.00 0.00 ATOM 638 CZ ARG 79 -14.508 39.908 -4.264 1.00 0.00 ATOM 639 NH1 ARG 79 -13.800 41.006 -4.476 1.00 0.00 ATOM 640 NH2 ARG 79 -15.510 39.602 -5.077 1.00 0.00 ATOM 641 O ARG 79 -12.521 35.540 0.310 1.00 0.00 ATOM 642 C ARG 79 -11.616 36.372 0.423 1.00 0.00 ATOM 643 N LEU 80 -10.387 36.110 -0.068 1.00 0.00 ATOM 644 CA LEU 80 -10.086 34.797 -0.611 1.00 0.00 ATOM 645 CB LEU 80 -8.682 34.744 -1.200 1.00 0.00 ATOM 646 CG LEU 80 -8.469 35.582 -2.468 1.00 0.00 ATOM 647 CD1 LEU 80 -6.994 35.592 -2.846 1.00 0.00 ATOM 648 CD2 LEU 80 -9.312 35.012 -3.600 1.00 0.00 ATOM 649 O LEU 80 -10.760 32.611 0.140 1.00 0.00 ATOM 650 C LEU 80 -10.252 33.705 0.435 1.00 0.00 ATOM 651 N GLY 81 -9.847 33.965 1.673 1.00 0.00 ATOM 652 CA GLY 81 -9.979 32.992 2.743 1.00 0.00 ATOM 653 O GLY 81 -11.832 31.497 3.163 1.00 0.00 ATOM 654 C GLY 81 -11.449 32.657 2.992 1.00 0.00 ATOM 655 N GLU 82 -12.297 33.703 3.003 1.00 0.00 ATOM 656 CA GLU 82 -13.731 33.528 3.196 1.00 0.00 ATOM 657 CB GLU 82 -14.437 34.885 3.210 1.00 0.00 ATOM 658 CG GLU 82 -15.929 34.805 3.495 1.00 0.00 ATOM 659 CD GLU 82 -16.587 36.170 3.536 1.00 0.00 ATOM 660 OE1 GLU 82 -15.876 37.179 3.354 1.00 0.00 ATOM 661 OE2 GLU 82 -17.817 36.228 3.748 1.00 0.00 ATOM 662 O GLU 82 -15.222 31.809 2.315 1.00 0.00 ATOM 663 C GLU 82 -14.360 32.675 2.079 1.00 0.00 ATOM 664 N LEU 83 -14.021 33.000 0.841 1.00 0.00 ATOM 665 CA LEU 83 -14.545 32.231 -0.281 1.00 0.00 ATOM 666 CB LEU 83 -14.055 32.837 -1.600 1.00 0.00 ATOM 667 CG LEU 83 -14.594 34.225 -1.949 1.00 0.00 ATOM 668 CD1 LEU 83 -13.903 34.773 -3.188 1.00 0.00 ATOM 669 CD2 LEU 83 -16.088 34.167 -2.225 1.00 0.00 ATOM 670 O LEU 83 -14.936 29.860 -0.300 1.00 0.00 ATOM 671 C LEU 83 -14.122 30.772 -0.148 1.00 0.00 ATOM 672 N TYR 84 -12.861 30.543 0.207 1.00 0.00 ATOM 673 CA TYR 84 -12.347 29.189 0.377 1.00 0.00 ATOM 674 CB TYR 84 -10.849 29.218 0.687 1.00 0.00 ATOM 675 CG TYR 84 -10.227 27.846 0.827 1.00 0.00 ATOM 676 CD1 TYR 84 -9.931 27.082 -0.294 1.00 0.00 ATOM 677 CD2 TYR 84 -9.939 27.320 2.079 1.00 0.00 ATOM 678 CE1 TYR 84 -9.361 25.828 -0.177 1.00 0.00 ATOM 679 CE2 TYR 84 -9.370 26.068 2.216 1.00 0.00 ATOM 680 CZ TYR 84 -9.081 25.323 1.075 1.00 0.00 ATOM 681 OH TYR 84 -8.516 24.075 1.195 1.00 0.00 ATOM 682 O TYR 84 -13.340 27.256 1.389 1.00 0.00 ATOM 683 C TYR 84 -13.062 28.450 1.499 1.00 0.00 ATOM 684 N LEU 85 -13.389 29.157 2.560 1.00 0.00 ATOM 685 CA LEU 85 -14.093 28.569 3.687 1.00 0.00 ATOM 686 CB LEU 85 -14.232 29.585 4.823 1.00 0.00 ATOM 687 CG LEU 85 -12.927 30.142 5.397 1.00 0.00 ATOM 688 CD1 LEU 85 -13.212 31.212 6.441 1.00 0.00 ATOM 689 CD2 LEU 85 -12.114 29.038 6.057 1.00 0.00 ATOM 690 O LEU 85 -16.035 27.187 3.870 1.00 0.00 ATOM 691 C LEU 85 -15.485 28.121 3.272 1.00 0.00 TER END