PFRMAT TS TARGET T0201 AUTHOR 4204-4258-2837 METHOD The SAM-T04 human predictions for CASP6 use a very similar method to METHOD the SAM-T02 method in CASP5. METHOD METHOD We start with a fully automated method: METHOD METHOD Use the SAM-T2K and SAM-T04 methods for finding homologs of the METHOD target and aligning them. METHOD METHOD Make local structure predictions using neural nets and the METHOD multiple alignments. Different neural nets are used for the METHOD SAM-T2K alignments and the SAM-T04 alignments. METHOD We currently use 7 local-structure alphabets: METHOD DSSP METHOD STRIDE METHOD STR2 an extended version of DSSP that splits the beta strands METHOD into multiple classes (parallel/antiparallel/mixed, METHOD edge/center) METHOD ALPHA an discretization of the alpha torsion angle: METHOD CA(i-i), CA(i), CA(i+1), CA(i+2) METHOD BYS a discretization of Ramachandran plots, due to Bystroff METHOD CB_burial_14_7 a 7-state discretization of the number of C_beta METHOD atoms in a 14 Angstrom radius sphere around the C_beta. METHOD DSSP_EHL2 CASP's collapse of the DSSP alphabet METHOD DSSP_EHL2 is not predicted directly by a METHOD neural net, but is computed as a weighted METHOD average of the other backbone alphabet predictions. METHOD METHOD We make 2-track HMMs with each alphabet (1.0 amino acid + 0.3 local structure) METHOD and use them to score a template library of 6400 (t04) or 9900 (t2k) templates METHOD We also used a single-track HMM to score not just the template METHOD library, but a non-redundant copy of the entire PDB. METHOD METHOD We also made a few 3-track HMMs (AA, str2, CB_burial_14_7) for METHOD finding and aligning more remote homologs. METHOD METHOD One-track HMMs built from the template library multiple alignments METHOD were used to score the target sequence (for early targets, only METHOD t2k template library was searched this way). METHOD METHOD All the logs of e-values were combined in a weighted average (with METHOD rather arbitrary weights, since we did not have time to METHOD optimize them), and the best templates ranked. Ranking was METHOD separate for predictions from the t2k and t04 multiple alignments. METHOD METHOD Alignments of the target to the top templates were made using METHOD several different alignment methods (mainly using the SAM hmmscore METHOD program, but a few alignments were made with Bob Edgar's MUSCLE METHOD profile-profile aligner). METHOD METHOD Generate fragments (short 9-residue alignments for each position) METHOD using SAM's "fragfinder" program and the 3-track HMM. METHOD METHOD Then the "undertaker" program (named because it optimizes burial) METHOD is used to try to combine the alignments and the fragments into METHOD a consistent 3D model. No single alignment or parent template METHOD was used, though in many cases one had much more influence than METHOD the others. The alignment scores were not passed to undertaker, METHOD but were used only to pick the set of alignments and fragments METHOD that undertaker would see. METHOD METHOD After the initial automatic run was finished, the results were METHOD examined by hand, and various tweaks were made to the undertaker METHOD cost function to improve the models. Many of the tweaks consisted of METHOD adding specific Hbonds, SSbonds, or distance constraints, to make the METHOD model look better to us. METHOD METHOD Undertaker uses a genetic algorithm with about 28 different operators METHOD to minimize its cost function. The cost function has many components, METHOD including various definitions of burial and compactness, sidechain METHOD rotamer preferences, steric clashes, chain breaks, predicted local METHOD backbone conformation, hydrogen bonding, disulfide bonds, and user METHOD specified constraints. The relative weights of these components were METHOD tweaked for each target, as we have not found a generally applicable METHOD set of weights. METHOD METHOD Because undertaker does not (yet) handle multimers, we sometimes added METHOD "scaffolding" constraints by hand to try to retain structure in METHOD dimerization interfaces. METHOD METHOD For multiple-domain models, we generally broke the sequence into METHOD chunks (often somewhat arbitrary overlapping chunks), and did the full METHOD method for each subchain. The alignments found were all tossed into METHOD the undertaker conformation search. In some cases, we performed METHOD undertaker runs for the subchains, and cut-and-pasted the pieces into METHOD one PDB file (with bad breaks) and let undertaker try to assemble the METHOD pieces. METHOD METHOD This is try1-opt2, the result of a fully automatic method. METHOD It looks like junk to us. METHOD REMARK 6 REMARK 6 T0201 model 5 Thu Aug 5 00:12:48 2004 MODEL 5 PARENT 1g9g_A 1ohv_A 1ogi_A 1fae_A 1k3s_A REMARK 7 REMARK 7 ALLPARENTS 1g9g_A 1ohv_A 1ogi_A 1fae_A 1k3s_A 1h16_A 1v7o_A REMARK 7 ALLPARENTS 1lxn_A 1go2_A 1que 1osd_A 1cm5_A 3fru_A 1kfu_S REMARK 7 ALLPARENTS 1alv_A 1aj5_A 1bup_A ATOM 1 N MET 1 -8.552 -6.089 14.715 1.00 0.00 ATOM 2 CA MET 1 -7.571 -7.165 14.929 1.00 0.00 ATOM 3 CB MET 1 -8.126 -8.502 14.431 1.00 0.00 ATOM 4 CG MET 1 -7.239 -9.696 14.744 1.00 0.00 ATOM 5 SD MET 1 -7.947 -11.254 14.175 1.00 0.00 ATOM 6 CE MET 1 -9.223 -11.516 15.405 1.00 0.00 ATOM 7 O MET 1 -6.351 -6.643 12.965 1.00 0.00 ATOM 8 C MET 1 -6.283 -6.828 14.154 1.00 0.00 ATOM 9 N ILE 2 -5.148 -6.912 14.834 1.00 0.00 ATOM 10 CA ILE 2 -3.854 -6.802 14.187 1.00 0.00 ATOM 11 CB ILE 2 -3.079 -5.565 14.677 1.00 0.00 ATOM 12 CG1 ILE 2 -3.796 -4.292 14.214 1.00 0.00 ATOM 13 CG2 ILE 2 -1.651 -5.594 14.134 1.00 0.00 ATOM 14 CD1 ILE 2 -3.242 -3.026 14.821 1.00 0.00 ATOM 15 O ILE 2 -2.591 -8.103 15.715 1.00 0.00 ATOM 16 C ILE 2 -3.109 -8.066 14.597 1.00 0.00 ATOM 17 N LYS 3 -2.643 -8.830 13.616 1.00 0.00 ATOM 18 CA LYS 3 -1.924 -10.059 13.892 1.00 0.00 ATOM 19 CB LYS 3 -2.567 -11.216 13.125 1.00 0.00 ATOM 20 CG LYS 3 -1.943 -12.584 13.372 1.00 0.00 ATOM 21 CD LYS 3 -2.695 -13.643 12.575 1.00 0.00 ATOM 22 CE LYS 3 -2.049 -15.015 12.684 1.00 0.00 ATOM 23 NZ LYS 3 -2.735 -16.020 11.816 1.00 0.00 ATOM 24 O LYS 3 -0.244 -9.086 12.536 1.00 0.00 ATOM 25 C LYS 3 -0.480 -9.801 13.507 1.00 0.00 ATOM 26 N VAL 4 0.426 -9.987 14.456 1.00 0.00 ATOM 27 CA VAL 4 1.841 -9.788 14.188 1.00 0.00 ATOM 28 CB VAL 4 2.582 -9.213 15.400 1.00 0.00 ATOM 29 CG1 VAL 4 4.062 -8.999 15.030 1.00 0.00 ATOM 30 CG2 VAL 4 1.953 -7.942 15.890 1.00 0.00 ATOM 31 O VAL 4 2.674 -11.987 14.591 1.00 0.00 ATOM 32 C VAL 4 2.472 -11.105 13.750 1.00 0.00 ATOM 33 N THR 5 3.069 -11.104 12.556 1.00 0.00 ATOM 34 CA THR 5 3.761 -12.291 12.068 1.00 0.00 ATOM 35 CB THR 5 3.149 -12.798 10.749 1.00 0.00 ATOM 36 CG2 THR 5 3.891 -14.031 10.257 1.00 0.00 ATOM 37 OG1 THR 5 1.772 -13.139 10.957 1.00 0.00 ATOM 38 O THR 5 5.306 -10.567 11.577 1.00 0.00 ATOM 39 C THR 5 5.163 -11.744 11.896 1.00 0.00 ATOM 40 N VAL 6 6.129 -12.434 12.477 1.00 0.00 ATOM 41 CA VAL 6 7.504 -11.970 12.447 1.00 0.00 ATOM 42 CB VAL 6 8.035 -11.684 13.865 1.00 0.00 ATOM 43 CG1 VAL 6 9.490 -11.241 13.809 1.00 0.00 ATOM 44 CG2 VAL 6 7.223 -10.581 14.526 1.00 0.00 ATOM 45 O VAL 6 8.560 -14.117 12.390 1.00 0.00 ATOM 46 C VAL 6 8.461 -12.990 11.837 1.00 0.00 ATOM 47 N THR 7 9.235 -12.563 10.895 1.00 0.00 ATOM 48 CA THR 7 10.225 -13.460 10.279 1.00 0.00 ATOM 49 CB THR 7 9.610 -14.145 9.044 1.00 0.00 ATOM 50 CG2 THR 7 10.597 -15.128 8.433 1.00 0.00 ATOM 51 OG1 THR 7 8.426 -14.856 9.428 1.00 0.00 ATOM 52 O THR 7 11.366 -11.641 9.196 1.00 0.00 ATOM 53 C THR 7 11.468 -12.699 9.829 1.00 0.00 ATOM 54 N ASN 8 12.636 -13.231 10.179 1.00 0.00 ATOM 55 CA ASN 8 13.916 -12.607 9.837 1.00 0.00 ATOM 56 CB ASN 8 14.188 -12.616 8.324 1.00 0.00 ATOM 57 CG ASN 8 14.434 -13.994 7.798 1.00 0.00 ATOM 58 ND2 ASN 8 14.078 -14.194 6.533 1.00 0.00 ATOM 59 OD1 ASN 8 14.975 -14.850 8.477 1.00 0.00 ATOM 60 O ASN 8 14.316 -10.249 9.618 1.00 0.00 ATOM 61 C ASN 8 13.985 -11.173 10.379 1.00 0.00 ATOM 62 N SER 9 13.327 -10.937 11.515 1.00 0.00 ATOM 63 CA SER 9 13.323 -9.615 12.126 1.00 0.00 ATOM 64 CB SER 9 14.717 -8.990 12.059 1.00 0.00 ATOM 65 OG SER 9 15.672 -9.797 12.728 1.00 0.00 ATOM 66 O SER 9 12.415 -7.422 11.864 1.00 0.00 ATOM 67 C SER 9 12.389 -8.592 11.502 1.00 0.00 ATOM 68 N PHE 10 11.548 -9.030 10.580 1.00 0.00 ATOM 69 CA PHE 10 10.608 -8.151 9.895 1.00 0.00 ATOM 70 CB PHE 10 10.610 -8.463 8.399 1.00 0.00 ATOM 71 CG PHE 10 9.655 -7.624 7.602 1.00 0.00 ATOM 72 CD1 PHE 10 9.960 -6.304 7.288 1.00 0.00 ATOM 73 CD2 PHE 10 8.448 -8.156 7.161 1.00 0.00 ATOM 74 CE1 PHE 10 9.077 -5.526 6.540 1.00 0.00 ATOM 75 CE2 PHE 10 7.557 -7.386 6.413 1.00 0.00 ATOM 76 CZ PHE 10 7.873 -6.070 6.102 1.00 0.00 ATOM 77 O PHE 10 8.845 -9.544 10.688 1.00 0.00 ATOM 78 C PHE 10 9.186 -8.402 10.382 1.00 0.00 ATOM 79 N PHE 11 8.502 -7.326 10.754 1.00 0.00 ATOM 80 CA PHE 11 7.149 -7.426 11.274 1.00 0.00 ATOM 81 CB PHE 11 6.945 -6.473 12.486 1.00 0.00 ATOM 82 CG PHE 11 7.917 -6.663 13.599 1.00 0.00 ATOM 83 CD1 PHE 11 9.188 -6.104 13.534 1.00 0.00 ATOM 84 CD2 PHE 11 7.568 -7.417 14.721 1.00 0.00 ATOM 85 CE1 PHE 11 10.103 -6.292 14.565 1.00 0.00 ATOM 86 CE2 PHE 11 8.471 -7.608 15.751 1.00 0.00 ATOM 87 CZ PHE 11 9.744 -7.045 15.675 1.00 0.00 ATOM 88 O PHE 11 6.201 -6.189 9.463 1.00 0.00 ATOM 89 C PHE 11 6.065 -7.119 10.270 1.00 0.00 ATOM 90 N GLU 12 5.022 -7.941 10.291 1.00 0.00 ATOM 91 CA GLU 12 3.849 -7.746 9.443 1.00 0.00 ATOM 92 CB GLU 12 3.787 -8.065 8.176 1.00 0.00 ATOM 93 CG GLU 12 2.400 -7.916 7.600 1.00 0.00 ATOM 94 CD GLU 12 2.271 -8.504 6.221 1.00 0.00 ATOM 95 OE1 GLU 12 2.642 -7.816 5.257 1.00 0.00 ATOM 96 OE2 GLU 12 1.807 -9.654 6.126 1.00 0.00 ATOM 97 O GLU 12 2.266 -8.743 10.888 1.00 0.00 ATOM 98 C GLU 12 2.653 -7.687 10.388 1.00 0.00 ATOM 99 N VAL 13 1.857 -6.624 10.299 1.00 0.00 ATOM 100 CA VAL 13 0.649 -6.531 11.139 1.00 0.00 ATOM 101 CB VAL 13 0.942 -5.700 12.411 1.00 0.00 ATOM 102 CG1 VAL 13 -0.312 -5.620 13.277 1.00 0.00 ATOM 103 CG2 VAL 13 2.100 -6.304 13.188 1.00 0.00 ATOM 104 O VAL 13 -0.272 -4.875 9.674 1.00 0.00 ATOM 105 C VAL 13 -0.478 -5.874 10.351 1.00 0.00 ATOM 106 N THR 14 -1.719 -6.283 10.657 1.00 0.00 ATOM 107 CA THR 14 -2.873 -5.698 9.985 1.00 0.00 ATOM 108 CB THR 14 -3.421 -6.615 8.898 1.00 0.00 ATOM 109 CG2 THR 14 -4.641 -5.987 8.231 1.00 0.00 ATOM 110 OG1 THR 14 -2.371 -6.743 7.938 1.00 0.00 ATOM 111 O THR 14 -4.128 -6.237 11.944 1.00 0.00 ATOM 112 C THR 14 -3.887 -5.399 11.074 1.00 0.00 ATOM 113 N GLY 15 -4.494 -4.241 10.980 1.00 0.00 ATOM 114 CA GLY 15 -5.490 -3.877 11.988 1.00 0.00 ATOM 115 O GLY 15 -5.189 -1.628 11.231 1.00 0.00 ATOM 116 C GLY 15 -5.761 -2.393 12.004 1.00 0.00 ATOM 117 N HIS 16 -6.550 -1.933 12.979 1.00 0.00 ATOM 118 CA HIS 16 -6.836 -0.516 13.120 1.00 0.00 ATOM 119 CB HIS 16 -8.098 -0.322 14.015 1.00 0.00 ATOM 120 CG HIS 16 -7.885 -0.841 15.400 1.00 0.00 ATOM 121 CD2 HIS 16 -8.017 -0.229 16.615 1.00 0.00 ATOM 122 ND1 HIS 16 -7.528 -2.147 15.673 1.00 0.00 ATOM 123 CE1 HIS 16 -7.440 -2.320 16.984 1.00 0.00 ATOM 124 NE2 HIS 16 -7.735 -1.160 17.577 1.00 0.00 ATOM 125 O HIS 16 -5.524 1.462 13.284 1.00 0.00 ATOM 126 C HIS 16 -5.642 0.285 13.631 1.00 0.00 ATOM 127 N ALA 17 -4.642 -0.364 14.205 1.00 0.00 ATOM 128 CA ALA 17 -3.535 0.337 14.868 1.00 0.00 ATOM 129 CB ALA 17 -2.950 -0.526 15.976 1.00 0.00 ATOM 130 O ALA 17 -1.723 -0.269 13.413 1.00 0.00 ATOM 131 C ALA 17 -2.431 0.650 13.861 1.00 0.00 ATOM 132 N PRO 18 -2.235 1.920 13.514 1.00 0.00 ATOM 133 CA PRO 18 -1.201 2.236 12.530 1.00 0.00 ATOM 134 CB PRO 18 -1.323 3.749 12.337 1.00 0.00 ATOM 135 CG PRO 18 -2.729 4.063 12.726 1.00 0.00 ATOM 136 CD PRO 18 -3.069 3.125 13.851 1.00 0.00 ATOM 137 O PRO 18 1.075 1.699 12.128 1.00 0.00 ATOM 138 C PRO 18 0.205 1.877 12.974 1.00 0.00 ATOM 139 N ASP 19 0.434 1.777 14.280 1.00 0.00 ATOM 140 CA ASP 19 1.741 1.364 14.790 1.00 0.00 ATOM 141 CB ASP 19 1.732 1.323 16.319 1.00 0.00 ATOM 142 CG ASP 19 1.723 2.706 16.940 1.00 0.00 ATOM 143 OD1 ASP 19 1.958 3.688 16.204 1.00 0.00 ATOM 144 OD2 ASP 19 1.480 2.808 18.160 1.00 0.00 ATOM 145 O ASP 19 3.319 -0.303 14.072 1.00 0.00 ATOM 146 C ASP 19 2.137 -0.025 14.291 1.00 0.00 ATOM 147 N LYS 20 1.139 -0.877 14.069 1.00 0.00 ATOM 148 CA LYS 20 1.379 -2.233 13.596 1.00 0.00 ATOM 149 CB LYS 20 0.090 -3.084 13.909 1.00 0.00 ATOM 150 CG LYS 20 -0.231 -3.228 15.397 1.00 0.00 ATOM 151 CD LYS 20 0.776 -4.108 16.121 1.00 0.00 ATOM 152 CE LYS 20 0.508 -4.142 17.620 1.00 0.00 ATOM 153 NZ LYS 20 -0.941 -4.334 17.907 1.00 0.00 ATOM 154 O LYS 20 2.759 -3.153 11.883 1.00 0.00 ATOM 155 C LYS 20 1.944 -2.277 12.180 1.00 0.00 ATOM 156 N THR 21 1.800 -1.196 11.433 1.00 0.00 ATOM 157 CA THR 21 2.283 -1.102 10.051 1.00 0.00 ATOM 158 CB THR 21 1.333 -0.264 9.176 1.00 0.00 ATOM 159 CG2 THR 21 -0.061 -0.872 9.171 1.00 0.00 ATOM 160 OG1 THR 21 1.255 1.070 9.692 1.00 0.00 ATOM 161 O THR 21 4.389 -0.527 9.102 1.00 0.00 ATOM 162 C THR 21 3.640 -0.401 10.086 1.00 0.00 ATOM 163 N LEU 22 3.899 0.364 11.137 1.00 0.00 ATOM 164 CA LEU 22 5.157 1.104 11.296 1.00 0.00 ATOM 165 CB LEU 22 5.105 1.895 12.628 1.00 0.00 ATOM 166 CG LEU 22 6.392 2.692 12.930 1.00 0.00 ATOM 167 CD1 LEU 22 6.700 3.662 11.792 1.00 0.00 ATOM 168 CD2 LEU 22 6.286 3.410 14.268 1.00 0.00 ATOM 169 O LEU 22 7.386 0.555 10.634 1.00 0.00 ATOM 170 C LEU 22 6.431 0.270 11.362 1.00 0.00 ATOM 171 N CYS 23 6.386 -0.905 12.000 1.00 0.00 ATOM 172 CA CYS 23 7.568 -1.749 12.103 1.00 0.00 ATOM 173 CB CYS 23 7.333 -2.873 13.123 1.00 0.00 ATOM 174 SG CYS 23 7.291 -2.268 14.840 1.00 0.00 ATOM 175 O CYS 23 9.187 -2.147 10.410 1.00 0.00 ATOM 176 C CYS 23 8.014 -2.293 10.753 1.00 0.00 ATOM 177 N ALA 24 7.071 -2.626 9.869 1.00 0.00 ATOM 178 CA ALA 24 7.418 -3.117 8.535 1.00 0.00 ATOM 179 CB ALA 24 6.205 -3.706 7.833 1.00 0.00 ATOM 180 O ALA 24 9.211 -2.149 7.364 1.00 0.00 ATOM 181 C ALA 24 8.027 -2.007 7.685 1.00 0.00 ATOM 182 N SER 25 7.504 -0.783 7.767 1.00 0.00 ATOM 183 CA SER 25 8.079 0.346 7.055 1.00 0.00 ATOM 184 CB SER 25 7.093 1.515 7.020 1.00 0.00 ATOM 185 OG SER 25 6.849 2.016 8.324 1.00 0.00 ATOM 186 O SER 25 10.226 1.409 7.109 1.00 0.00 ATOM 187 C SER 25 9.366 0.818 7.744 1.00 0.00 ATOM 188 N VAL 26 9.404 0.730 9.066 1.00 0.00 ATOM 189 CA VAL 26 10.578 1.168 9.811 1.00 0.00 ATOM 190 CB VAL 26 10.392 0.945 11.332 1.00 0.00 ATOM 191 CG1 VAL 26 11.690 1.250 12.071 1.00 0.00 ATOM 192 CG2 VAL 26 9.270 1.829 11.850 1.00 0.00 ATOM 193 O VAL 26 12.918 0.981 9.313 1.00 0.00 ATOM 194 C VAL 26 11.826 0.418 9.360 1.00 0.00 ATOM 195 N SER 27 11.648 -0.858 9.020 1.00 0.00 ATOM 196 CA SER 27 12.774 -1.682 8.599 1.00 0.00 ATOM 197 CB SER 27 12.338 -3.139 8.427 1.00 0.00 ATOM 198 OG SER 27 11.416 -3.273 7.359 1.00 0.00 ATOM 199 O SER 27 14.546 -1.278 7.036 1.00 0.00 ATOM 200 C SER 27 13.340 -1.192 7.263 1.00 0.00 ATOM 201 N LEU 28 12.477 -0.688 6.384 1.00 0.00 ATOM 202 CA LEU 28 12.943 -0.170 5.098 1.00 0.00 ATOM 203 CB LEU 28 11.790 0.199 4.198 1.00 0.00 ATOM 204 CG LEU 28 10.880 -0.938 3.724 1.00 0.00 ATOM 205 CD1 LEU 28 9.717 -0.353 2.932 1.00 0.00 ATOM 206 CD2 LEU 28 11.676 -1.919 2.864 1.00 0.00 ATOM 207 O LEU 28 14.900 1.186 4.769 1.00 0.00 ATOM 208 C LEU 28 13.837 1.028 5.363 1.00 0.00 ATOM 209 N LEU 29 13.380 1.886 6.263 1.00 0.00 ATOM 210 CA LEU 29 14.120 3.089 6.606 1.00 0.00 ATOM 211 CB LEU 29 13.333 3.987 7.532 1.00 0.00 ATOM 212 CG LEU 29 12.057 4.511 6.865 1.00 0.00 ATOM 213 CD1 LEU 29 11.223 5.286 7.877 1.00 0.00 ATOM 214 CD2 LEU 29 12.427 5.388 5.677 1.00 0.00 ATOM 215 O LEU 29 16.480 3.363 6.939 1.00 0.00 ATOM 216 C LEU 29 15.459 2.769 7.267 1.00 0.00 ATOM 217 N THR 30 15.452 1.834 8.204 1.00 0.00 ATOM 218 CA THR 30 16.678 1.448 8.906 1.00 0.00 ATOM 219 CB THR 30 16.351 0.431 9.979 1.00 0.00 ATOM 220 CG2 THR 30 17.575 0.141 10.868 1.00 0.00 ATOM 221 OG1 THR 30 15.358 0.982 10.844 1.00 0.00 ATOM 222 O THR 30 18.880 1.001 8.063 1.00 0.00 ATOM 223 C THR 30 17.668 0.808 7.933 1.00 0.00 ATOM 224 N GLN 31 17.156 -0.084 7.094 1.00 0.00 ATOM 225 CA GLN 31 17.987 -0.762 6.107 1.00 0.00 ATOM 226 CB GLN 31 17.146 -1.743 5.275 1.00 0.00 ATOM 227 CG GLN 31 16.504 -2.849 6.059 1.00 0.00 ATOM 228 CD GLN 31 15.545 -3.662 5.211 1.00 0.00 ATOM 229 OE1 GLN 31 15.535 -3.539 3.983 1.00 0.00 ATOM 230 NE2 GLN 31 14.755 -4.507 5.857 1.00 0.00 ATOM 231 O GLN 31 19.813 0.254 4.895 1.00 0.00 ATOM 232 C GLN 31 18.599 0.256 5.169 1.00 0.00 ATOM 233 N HIS 32 17.764 1.185 4.742 1.00 0.00 ATOM 234 CA HIS 32 18.180 2.208 3.808 1.00 0.00 ATOM 235 CB HIS 32 17.018 3.110 3.414 1.00 0.00 ATOM 236 CG HIS 32 17.408 4.209 2.475 1.00 0.00 ATOM 237 CD2 HIS 32 17.433 5.553 2.637 1.00 0.00 ATOM 238 ND1 HIS 32 17.887 3.966 1.207 1.00 0.00 ATOM 239 CE1 HIS 32 18.195 5.113 0.627 1.00 0.00 ATOM 240 NE2 HIS 32 17.927 6.092 1.474 1.00 0.00 ATOM 241 O HIS 32 20.322 3.290 3.738 1.00 0.00 ATOM 242 C HIS 32 19.279 3.106 4.370 1.00 0.00 ATOM 243 N VAL 33 19.035 3.754 5.802 1.00 0.00 ATOM 244 CA VAL 33 19.845 4.598 6.662 1.00 0.00 ATOM 245 CB VAL 33 19.018 5.181 7.825 1.00 0.00 ATOM 246 CG1 VAL 33 17.869 6.023 7.289 1.00 0.00 ATOM 247 CG2 VAL 33 18.437 4.063 8.677 1.00 0.00 ATOM 248 O VAL 33 20.958 2.642 7.468 1.00 0.00 ATOM 249 C VAL 33 21.015 3.855 7.293 1.00 0.00 ATOM 250 N ALA 34 22.009 4.605 7.771 1.00 0.00 ATOM 251 CA ALA 34 23.160 3.997 8.432 1.00 0.00 ATOM 252 CB ALA 34 24.406 4.841 8.208 1.00 0.00 ATOM 253 O ALA 34 21.778 4.261 10.365 1.00 0.00 ATOM 254 C ALA 34 22.861 3.910 9.911 1.00 0.00 ATOM 255 N ASN 35 23.817 3.341 10.637 1.00 0.00 ATOM 256 CA ASN 35 23.646 3.215 12.084 1.00 0.00 ATOM 257 CB ASN 35 24.802 2.419 12.691 1.00 0.00 ATOM 258 CG ASN 35 24.728 0.940 12.363 1.00 0.00 ATOM 259 ND2 ASN 35 25.861 0.256 12.463 1.00 0.00 ATOM 260 OD1 ASN 35 23.664 0.424 12.024 1.00 0.00 ATOM 261 O ASN 35 22.748 4.759 13.659 1.00 0.00 ATOM 262 C ASN 35 23.603 4.559 12.792 1.00 0.00 ATOM 263 N PHE 36 24.335 5.540 12.278 1.00 0.00 ATOM 264 CA PHE 36 24.300 6.880 12.862 1.00 0.00 ATOM 265 CB PHE 36 25.332 7.785 12.186 1.00 0.00 ATOM 266 CG PHE 36 25.371 9.180 12.741 1.00 0.00 ATOM 267 CD1 PHE 36 26.001 9.444 13.946 1.00 0.00 ATOM 268 CD2 PHE 36 24.777 10.228 12.062 1.00 0.00 ATOM 269 CE1 PHE 36 26.036 10.727 14.457 1.00 0.00 ATOM 270 CE2 PHE 36 24.814 11.511 12.572 1.00 0.00 ATOM 271 CZ PHE 36 25.439 11.763 13.766 1.00 0.00 ATOM 272 O PHE 36 22.331 8.104 13.533 1.00 0.00 ATOM 273 C PHE 36 22.892 7.450 12.649 1.00 0.00 ATOM 274 N LEU 37 22.334 7.273 11.449 1.00 0.00 ATOM 275 CA LEU 37 20.998 7.792 11.175 1.00 0.00 ATOM 276 CB LEU 37 20.664 7.588 9.687 1.00 0.00 ATOM 277 CG LEU 37 21.531 8.403 8.726 1.00 0.00 ATOM 278 CD1 LEU 37 21.200 8.040 7.271 1.00 0.00 ATOM 279 CD2 LEU 37 21.436 9.910 8.911 1.00 0.00 ATOM 280 O LEU 37 19.107 7.814 12.662 1.00 0.00 ATOM 281 C LEU 37 19.954 7.127 12.088 1.00 0.00 ATOM 282 N LYS 38 20.095 5.824 12.342 1.00 0.00 ATOM 283 CA LYS 38 19.173 5.120 13.208 1.00 0.00 ATOM 284 CB LYS 38 19.488 3.623 13.221 1.00 0.00 ATOM 285 CG LYS 38 18.527 2.795 14.059 1.00 0.00 ATOM 286 CD LYS 38 18.841 1.312 13.955 1.00 0.00 ATOM 287 CE LYS 38 17.895 0.485 14.811 1.00 0.00 ATOM 288 NZ LYS 38 18.207 -0.969 14.736 1.00 0.00 ATOM 289 O LYS 38 18.323 5.972 15.283 1.00 0.00 ATOM 290 C LYS 38 19.325 5.694 14.603 1.00 0.00 ATOM 291 N ALA 39 20.558 6.056 14.945 1.00 0.00 ATOM 292 CA ALA 39 20.836 6.628 16.253 1.00 0.00 ATOM 293 CB ALA 39 22.323 6.696 16.498 1.00 0.00 ATOM 294 O ALA 39 19.593 8.399 17.324 1.00 0.00 ATOM 295 C ALA 39 20.170 8.001 16.305 1.00 0.00 ATOM 296 N GLU 40 20.321 8.746 15.211 1.00 0.00 ATOM 297 CA GLU 40 19.748 10.081 15.091 1.00 0.00 ATOM 298 CB GLU 40 20.068 10.680 13.720 1.00 0.00 ATOM 299 CG GLU 40 19.547 12.094 13.523 1.00 0.00 ATOM 300 CD GLU 40 19.913 12.667 12.168 1.00 0.00 ATOM 301 OE1 GLU 40 20.586 11.961 11.386 1.00 0.00 ATOM 302 OE2 GLU 40 19.526 13.820 11.886 1.00 0.00 ATOM 303 O GLU 40 17.694 10.786 16.081 1.00 0.00 ATOM 304 C GLU 40 18.241 10.081 15.243 1.00 0.00 ATOM 305 N LYS 41 17.594 9.147 14.565 1.00 0.00 ATOM 306 CA LYS 41 16.149 9.056 14.616 1.00 0.00 ATOM 307 CB LYS 41 15.638 8.057 13.576 1.00 0.00 ATOM 308 CG LYS 41 15.782 8.529 12.139 1.00 0.00 ATOM 309 CD LYS 41 15.261 7.489 11.160 1.00 0.00 ATOM 310 CE LYS 41 15.406 7.961 9.723 1.00 0.00 ATOM 311 NZ LYS 41 14.924 6.941 8.752 1.00 0.00 ATOM 312 O LYS 41 14.826 9.393 16.487 1.00 0.00 ATOM 313 C LYS 41 15.593 8.602 15.950 1.00 0.00 ATOM 314 N LYS 42 16.383 7.855 16.716 1.00 0.00 ATOM 315 CA LYS 42 15.942 7.386 18.022 1.00 0.00 ATOM 316 CB LYS 42 16.776 6.166 18.459 1.00 0.00 ATOM 317 CG LYS 42 16.178 4.814 18.109 1.00 0.00 ATOM 318 CD LYS 42 17.045 3.684 18.649 1.00 0.00 ATOM 319 CE LYS 42 16.397 2.326 18.430 1.00 0.00 ATOM 320 NZ LYS 42 17.265 1.215 18.910 1.00 0.00 ATOM 321 O LYS 42 15.302 8.587 19.987 1.00 0.00 ATOM 322 C LYS 42 16.115 8.480 19.067 1.00 0.00 ATOM 323 N ALA 43 17.275 9.146 19.057 1.00 0.00 ATOM 324 CA ALA 43 17.574 10.225 19.994 1.00 0.00 ATOM 325 CB ALA 43 18.959 10.803 19.741 1.00 0.00 ATOM 326 O ALA 43 15.916 11.755 20.813 1.00 0.00 ATOM 327 C ALA 43 16.514 11.308 19.838 1.00 0.00 ATOM 328 N LYS 44 16.260 11.726 18.601 1.00 0.00 ATOM 329 CA LYS 44 15.246 12.739 18.353 1.00 0.00 ATOM 330 CB LYS 44 15.330 13.196 16.869 1.00 0.00 ATOM 331 CG LYS 44 16.475 14.176 16.579 1.00 0.00 ATOM 332 CD LYS 44 16.511 14.453 15.095 1.00 0.00 ATOM 333 CE LYS 44 17.591 15.443 14.697 1.00 0.00 ATOM 334 NZ LYS 44 17.863 15.332 13.207 1.00 0.00 ATOM 335 O LYS 44 13.073 13.014 19.279 1.00 0.00 ATOM 336 C LYS 44 13.860 12.243 18.753 1.00 0.00 ATOM 337 N ILE 45 13.494 10.998 18.410 1.00 0.00 ATOM 338 CA ILE 45 12.154 10.484 18.773 1.00 0.00 ATOM 339 CB ILE 45 11.898 9.101 18.121 1.00 0.00 ATOM 340 CG1 ILE 45 11.692 9.222 16.624 1.00 0.00 ATOM 341 CG2 ILE 45 10.702 8.390 18.747 1.00 0.00 ATOM 342 CD1 ILE 45 11.898 7.894 15.904 1.00 0.00 ATOM 343 O ILE 45 11.017 10.835 21.066 1.00 0.00 ATOM 344 C ILE 45 11.924 10.425 20.331 1.00 0.00 ATOM 345 N LYS 46 13.261 8.188 20.134 1.00 0.00 ATOM 346 CA LYS 46 13.104 7.036 21.028 1.00 0.00 ATOM 347 CB LYS 46 14.376 6.186 21.035 1.00 0.00 ATOM 348 CG LYS 46 14.276 4.925 21.875 1.00 0.00 ATOM 349 CD LYS 46 15.548 4.097 21.784 1.00 0.00 ATOM 350 CE LYS 46 15.436 2.822 22.604 1.00 0.00 ATOM 351 NZ LYS 46 16.685 2.013 22.546 1.00 0.00 ATOM 352 O LYS 46 13.363 8.505 22.909 1.00 0.00 ATOM 353 C LYS 46 12.831 7.497 22.442 1.00 0.00 ATOM 354 N LYS 47 11.919 6.828 23.063 1.00 0.00 ATOM 355 CA LYS 47 11.587 7.127 24.428 1.00 0.00 ATOM 356 CB LYS 47 10.137 6.737 24.726 1.00 0.00 ATOM 357 CG LYS 47 9.115 7.436 23.845 1.00 0.00 ATOM 358 CD LYS 47 9.107 8.936 24.090 1.00 0.00 ATOM 359 CE LYS 47 7.969 9.611 23.343 1.00 0.00 ATOM 360 NZ LYS 47 7.963 11.086 23.554 1.00 0.00 ATOM 361 O LYS 47 13.253 5.511 24.945 1.00 0.00 ATOM 362 C LYS 47 12.485 6.368 25.388 1.00 0.00 ATOM 363 N GLU 48 12.518 6.781 26.644 1.00 0.00 ATOM 364 CA GLU 48 13.453 6.196 27.604 1.00 0.00 ATOM 365 CB GLU 48 13.343 6.901 28.956 1.00 0.00 ATOM 366 CG GLU 48 13.888 8.321 28.963 1.00 0.00 ATOM 367 CD GLU 48 13.652 9.029 30.281 1.00 0.00 ATOM 368 OE1 GLU 48 12.996 8.437 31.166 1.00 0.00 ATOM 369 OE2 GLU 48 14.121 10.177 30.432 1.00 0.00 ATOM 370 O GLU 48 14.136 3.907 27.933 1.00 0.00 ATOM 371 C GLU 48 13.197 4.693 27.849 1.00 0.00 ATOM 372 N SER 49 11.943 4.261 27.914 1.00 0.00 ATOM 373 CA SER 49 11.643 2.851 28.116 1.00 0.00 ATOM 374 CB SER 49 10.145 2.716 28.393 1.00 0.00 ATOM 375 OG SER 49 9.428 3.140 27.214 1.00 0.00 ATOM 376 O SER 49 11.667 0.884 26.825 1.00 0.00 ATOM 377 C SER 49 12.091 2.033 26.906 1.00 0.00 ATOM 378 N GLY 50 12.411 2.703 25.802 1.00 0.00 ATOM 379 CA GLY 50 12.786 2.004 24.578 1.00 0.00 ATOM 380 O GLY 50 11.748 1.263 22.550 1.00 0.00 ATOM 381 C GLY 50 11.621 1.858 23.615 1.00 0.00 ATOM 382 N TYR 51 10.455 2.317 24.056 1.00 0.00 ATOM 383 CA TYR 51 9.255 2.297 23.222 1.00 0.00 ATOM 384 CB TYR 51 8.003 2.147 24.089 1.00 0.00 ATOM 385 CG TYR 51 7.896 0.809 24.784 1.00 0.00 ATOM 386 CD1 TYR 51 8.272 0.667 26.114 1.00 0.00 ATOM 387 CD2 TYR 51 7.419 -0.307 24.110 1.00 0.00 ATOM 388 CE1 TYR 51 8.179 -0.553 26.758 1.00 0.00 ATOM 389 CE2 TYR 51 7.317 -1.534 24.738 1.00 0.00 ATOM 390 CZ TYR 51 7.702 -1.650 26.073 1.00 0.00 ATOM 391 OH TYR 51 7.609 -2.865 26.711 1.00 0.00 ATOM 392 O TYR 51 10.093 4.430 22.579 1.00 0.00 ATOM 393 C TYR 51 9.200 3.609 22.461 1.00 0.00 ATOM 394 N LEU 52 8.162 3.817 21.671 1.00 0.00 ATOM 395 CA LEU 52 8.091 5.057 20.903 1.00 0.00 ATOM 396 CB LEU 52 8.560 4.798 19.487 1.00 0.00 ATOM 397 CG LEU 52 8.678 6.039 18.599 1.00 0.00 ATOM 398 CD1 LEU 52 9.739 6.976 19.173 1.00 0.00 ATOM 399 CD2 LEU 52 9.049 5.626 17.183 1.00 0.00 ATOM 400 O LEU 52 5.825 4.561 20.708 1.00 0.00 ATOM 401 C LEU 52 6.658 5.463 20.634 1.00 0.00 ATOM 402 N LYS 53 6.297 6.699 20.995 1.00 0.00 ATOM 403 CA LYS 53 4.948 7.181 20.720 1.00 0.00 ATOM 404 CB LYS 53 4.508 8.181 21.792 1.00 0.00 ATOM 405 CG LYS 53 4.338 7.574 23.175 1.00 0.00 ATOM 406 CD LYS 53 3.900 8.621 24.186 1.00 0.00 ATOM 407 CE LYS 53 3.708 8.010 25.564 1.00 0.00 ATOM 408 NZ LYS 53 3.293 9.026 26.570 1.00 0.00 ATOM 409 O LYS 53 5.824 8.601 18.995 1.00 0.00 ATOM 410 C LYS 53 4.902 7.879 19.349 1.00 0.00 ATOM 411 N VAL 54 3.684 7.967 18.800 1.00 0.00 ATOM 412 CA VAL 54 3.451 8.562 17.495 1.00 0.00 ATOM 413 CB VAL 54 3.094 7.495 16.444 1.00 0.00 ATOM 414 CG1 VAL 54 2.770 8.149 15.111 1.00 0.00 ATOM 415 CG2 VAL 54 4.260 6.539 16.240 1.00 0.00 ATOM 416 O VAL 54 1.323 9.331 18.278 1.00 0.00 ATOM 417 C VAL 54 2.301 9.559 17.556 1.00 0.00 ATOM 418 N LYS 55 2.359 10.547 16.676 1.00 0.00 ATOM 419 CA LYS 55 1.372 11.607 16.627 1.00 0.00 ATOM 420 CB LYS 55 1.922 12.816 15.868 1.00 0.00 ATOM 421 CG LYS 55 3.063 13.527 16.577 1.00 0.00 ATOM 422 CD LYS 55 3.548 14.727 15.778 1.00 0.00 ATOM 423 CE LYS 55 4.678 15.447 16.495 1.00 0.00 ATOM 424 NZ LYS 55 5.171 16.618 15.718 1.00 0.00 ATOM 425 O LYS 55 0.129 10.266 15.086 1.00 0.00 ATOM 426 C LYS 55 0.097 11.149 15.922 1.00 0.00 ATOM 427 N PHE 56 -0.990 11.818 16.337 1.00 0.00 ATOM 428 CA PHE 56 -2.293 11.522 15.717 1.00 0.00 ATOM 429 CB PHE 56 -3.404 12.340 16.379 1.00 0.00 ATOM 430 CG PHE 56 -4.741 12.183 15.699 1.00 0.00 ATOM 431 CD1 PHE 56 -5.605 11.186 16.130 1.00 0.00 ATOM 432 CD2 PHE 56 -5.103 13.010 14.649 1.00 0.00 ATOM 433 CE1 PHE 56 -6.836 11.031 15.506 1.00 0.00 ATOM 434 CE2 PHE 56 -6.323 12.837 14.021 1.00 0.00 ATOM 435 CZ PHE 56 -7.193 11.848 14.453 1.00 0.00 ATOM 436 O PHE 56 -2.717 10.976 13.432 1.00 0.00 ATOM 437 C PHE 56 -2.258 11.808 14.220 1.00 0.00 ATOM 438 N GLU 57 -1.747 12.962 13.827 1.00 0.00 ATOM 439 CA GLU 57 -1.717 13.340 12.401 1.00 0.00 ATOM 440 CB GLU 57 -1.196 14.768 12.236 1.00 0.00 ATOM 441 CG GLU 57 -2.151 15.840 12.736 1.00 0.00 ATOM 442 CD GLU 57 -1.553 17.231 12.671 1.00 0.00 ATOM 443 OE1 GLU 57 -0.366 17.350 12.302 1.00 0.00 ATOM 444 OE2 GLU 57 -2.272 18.202 12.989 1.00 0.00 ATOM 445 O GLU 57 -1.214 11.891 10.557 1.00 0.00 ATOM 446 C GLU 57 -0.796 12.397 11.590 1.00 0.00 ATOM 447 N GLU 58 0.310 11.958 12.188 1.00 0.00 ATOM 448 CA GLU 58 1.223 11.046 11.521 1.00 0.00 ATOM 449 CB GLU 58 2.512 10.892 12.330 1.00 0.00 ATOM 450 CG GLU 58 3.392 12.129 12.338 1.00 0.00 ATOM 451 CD GLU 58 4.596 11.983 13.247 1.00 0.00 ATOM 452 OE1 GLU 58 4.704 10.940 13.926 1.00 0.00 ATOM 453 OE2 GLU 58 5.431 12.910 13.281 1.00 0.00 ATOM 454 O GLU 58 1.063 8.869 10.602 1.00 0.00 ATOM 455 C GLU 58 0.566 9.681 11.375 1.00 0.00 ATOM 456 N LEU 59 -0.176 9.284 12.407 1.00 0.00 ATOM 457 CA LEU 59 -0.879 7.989 12.387 1.00 0.00 ATOM 458 CB LEU 59 -1.795 7.858 13.607 1.00 0.00 ATOM 459 CG LEU 59 -1.103 7.670 14.958 1.00 0.00 ATOM 460 CD1 LEU 59 -2.112 7.745 16.094 1.00 0.00 ATOM 461 CD2 LEU 59 -0.413 6.316 15.024 1.00 0.00 ATOM 462 O LEU 59 -1.827 6.636 10.649 1.00 0.00 ATOM 463 C LEU 59 -1.768 7.753 11.162 1.00 0.00 ATOM 464 N GLU 60 -2.564 8.755 10.785 1.00 0.00 ATOM 465 CA GLU 60 -3.333 8.708 9.545 1.00 0.00 ATOM 466 CB GLU 60 -4.053 10.040 9.310 1.00 0.00 ATOM 467 CG GLU 60 -4.926 10.061 8.067 1.00 0.00 ATOM 468 CD GLU 60 -5.670 11.373 7.901 1.00 0.00 ATOM 469 OE1 GLU 60 -5.520 12.254 8.772 1.00 0.00 ATOM 470 OE2 GLU 60 -6.404 11.516 6.901 1.00 0.00 ATOM 471 O GLU 60 -2.595 7.413 7.686 1.00 0.00 ATOM 472 C GLU 60 -2.423 8.439 8.336 1.00 0.00 ATOM 473 N ASN 61 -1.275 9.110 8.264 1.00 0.00 ATOM 474 CA ASN 61 -0.338 8.897 7.142 1.00 0.00 ATOM 475 CB ASN 61 0.737 9.986 7.128 1.00 0.00 ATOM 476 CG ASN 61 0.201 11.328 6.670 1.00 0.00 ATOM 477 ND2 ASN 61 0.908 12.396 7.024 1.00 0.00 ATOM 478 OD1 ASN 61 -0.834 11.401 6.007 1.00 0.00 ATOM 479 O ASN 61 1.040 7.217 6.193 1.00 0.00 ATOM 480 C ASN 61 0.398 7.549 7.197 1.00 0.00 ATOM 481 N CYS 62 0.707 7.129 8.424 1.00 0.00 ATOM 482 CA CYS 62 1.637 6.038 8.667 1.00 0.00 ATOM 483 CB CYS 62 1.680 5.691 10.157 1.00 0.00 ATOM 484 SG CYS 62 2.865 4.396 10.587 1.00 0.00 ATOM 485 O CYS 62 2.076 4.112 7.317 1.00 0.00 ATOM 486 C CYS 62 1.224 4.782 7.899 1.00 0.00 ATOM 487 N GLU 63 -0.036 4.415 7.954 1.00 0.00 ATOM 488 CA GLU 63 -0.566 3.229 7.329 1.00 0.00 ATOM 489 CB GLU 63 -2.071 3.117 7.581 1.00 0.00 ATOM 490 CG GLU 63 -2.708 1.869 6.993 1.00 0.00 ATOM 491 CD GLU 63 -4.191 1.775 7.292 1.00 0.00 ATOM 492 OE1 GLU 63 -4.719 2.683 7.969 1.00 0.00 ATOM 493 OE2 GLU 63 -4.827 0.796 6.847 1.00 0.00 ATOM 494 O GLU 63 0.240 2.292 5.198 1.00 0.00 ATOM 495 C GLU 63 -0.356 3.211 5.780 1.00 0.00 ATOM 496 N VAL 64 -0.763 4.295 5.144 1.00 0.00 ATOM 497 CA VAL 64 -0.610 4.401 3.700 1.00 0.00 ATOM 498 CB VAL 64 -1.287 5.671 3.152 1.00 0.00 ATOM 499 CG1 VAL 64 -0.954 5.860 1.680 1.00 0.00 ATOM 500 CG2 VAL 64 -2.798 5.573 3.296 1.00 0.00 ATOM 501 O VAL 64 1.241 3.924 2.262 1.00 0.00 ATOM 502 C VAL 64 0.871 4.458 3.309 1.00 0.00 ATOM 503 N LYS 65 1.714 5.163 4.082 1.00 0.00 ATOM 504 CA LYS 65 3.152 5.241 3.779 1.00 0.00 ATOM 505 CB LYS 65 3.881 6.059 4.846 1.00 0.00 ATOM 506 CG LYS 65 3.568 7.546 4.810 1.00 0.00 ATOM 507 CD LYS 65 4.327 8.296 5.893 1.00 0.00 ATOM 508 CE LYS 65 3.994 9.780 5.873 1.00 0.00 ATOM 509 NZ LYS 65 4.704 10.522 6.950 1.00 0.00 ATOM 510 O LYS 65 4.480 3.502 2.760 1.00 0.00 ATOM 511 C LYS 65 3.782 3.855 3.735 1.00 0.00 ATOM 512 N VAL 66 3.361 2.991 4.642 1.00 0.00 ATOM 513 CA VAL 66 3.888 1.651 4.697 1.00 0.00 ATOM 514 CB VAL 66 3.506 0.975 6.042 1.00 0.00 ATOM 515 CG1 VAL 66 3.831 -0.515 6.033 1.00 0.00 ATOM 516 CG2 VAL 66 4.195 1.689 7.182 1.00 0.00 ATOM 517 O VAL 66 4.200 0.125 2.854 1.00 0.00 ATOM 518 C VAL 66 3.414 0.856 3.485 1.00 0.00 ATOM 519 N LEU 67 2.204 1.143 3.029 1.00 0.00 ATOM 520 CA LEU 67 1.679 0.423 1.881 1.00 0.00 ATOM 521 CB LEU 67 0.223 0.816 1.621 1.00 0.00 ATOM 522 CG LEU 67 -0.454 0.153 0.420 1.00 0.00 ATOM 523 CD1 LEU 67 -0.519 -1.355 0.603 1.00 0.00 ATOM 524 CD2 LEU 67 -1.872 0.673 0.248 1.00 0.00 ATOM 525 O LEU 67 3.182 -0.124 0.055 1.00 0.00 ATOM 526 C LEU 67 2.506 0.746 0.613 1.00 0.00 ATOM 527 N ALA 68 2.517 2.027 0.247 1.00 0.00 ATOM 528 CA ALA 68 3.251 2.462 -0.932 1.00 0.00 ATOM 529 CB ALA 68 2.957 3.907 -1.243 1.00 0.00 ATOM 530 O ALA 68 5.415 1.708 -1.661 1.00 0.00 ATOM 531 C ALA 68 4.756 2.259 -0.777 1.00 0.00 ATOM 532 N ALA 69 5.312 2.640 0.370 1.00 0.00 ATOM 533 CA ALA 69 6.744 2.498 0.580 1.00 0.00 ATOM 534 CB ALA 69 7.152 3.136 1.899 1.00 0.00 ATOM 535 O ALA 69 8.175 0.668 0.047 1.00 0.00 ATOM 536 C ALA 69 7.170 1.046 0.619 1.00 0.00 ATOM 537 N MET 70 6.378 0.211 1.314 1.00 0.00 ATOM 538 CA MET 70 6.774 -1.187 1.363 1.00 0.00 ATOM 539 CB MET 70 5.903 -1.966 2.333 1.00 0.00 ATOM 540 CG MET 70 6.236 -1.578 3.769 1.00 0.00 ATOM 541 SD MET 70 5.230 -2.408 4.991 1.00 0.00 ATOM 542 CE MET 70 5.572 -4.129 4.624 1.00 0.00 ATOM 543 O MET 70 7.578 -2.620 -0.410 1.00 0.00 ATOM 544 C MET 70 6.730 -1.815 -0.044 1.00 0.00 ATOM 545 N VAL 71 5.741 -1.389 -0.834 1.00 0.00 ATOM 546 CA VAL 71 5.642 -1.907 -2.225 1.00 0.00 ATOM 547 CB VAL 71 4.314 -1.541 -2.904 1.00 0.00 ATOM 548 CG1 VAL 71 4.269 -2.078 -4.376 1.00 0.00 ATOM 549 CG2 VAL 71 3.154 -2.122 -2.119 1.00 0.00 ATOM 550 O VAL 71 7.496 -2.318 -3.698 1.00 0.00 ATOM 551 C VAL 71 6.863 -1.484 -3.051 1.00 0.00 ATOM 552 N ARG 72 7.250 -0.215 -2.976 1.00 0.00 ATOM 553 CA ARG 72 8.420 0.264 -3.713 1.00 0.00 ATOM 554 CB ARG 72 8.895 1.587 -3.379 1.00 0.00 ATOM 555 CG ARG 72 8.834 2.486 -4.603 1.00 0.00 ATOM 556 CD ARG 72 9.751 3.690 -4.468 1.00 0.00 ATOM 557 NE ARG 72 9.666 4.312 -3.153 1.00 0.00 ATOM 558 CZ ARG 72 8.935 5.385 -2.858 1.00 0.00 ATOM 559 NH1 ARG 72 8.197 5.988 -3.793 1.00 0.00 ATOM 560 NH2 ARG 72 8.952 5.867 -1.619 1.00 0.00 ATOM 561 O ARG 72 10.173 -1.246 -4.111 1.00 0.00 ATOM 562 C ARG 72 9.697 -0.458 -3.298 1.00 0.00 ATOM 563 N SER 73 9.932 -0.566 -1.968 1.00 0.00 ATOM 564 CA SER 73 11.133 -1.233 -1.490 1.00 0.00 ATOM 565 CB SER 73 11.399 -0.846 -0.033 1.00 0.00 ATOM 566 OG SER 73 11.657 0.546 0.051 1.00 0.00 ATOM 567 O SER 73 12.048 -3.439 -1.719 1.00 0.00 ATOM 568 C SER 73 11.029 -2.751 -1.639 1.00 0.00 ATOM 569 N LEU 74 9.791 -3.265 -1.641 1.00 0.00 ATOM 570 CA LEU 74 9.600 -4.708 -1.789 1.00 0.00 ATOM 571 CB LEU 74 8.134 -5.082 -1.674 1.00 0.00 ATOM 572 CG LEU 74 7.651 -4.835 -0.253 1.00 0.00 ATOM 573 CD1 LEU 74 6.158 -5.193 -0.207 1.00 0.00 ATOM 574 CD2 LEU 74 8.440 -5.661 0.802 1.00 0.00 ATOM 575 O LEU 74 10.631 -6.275 -3.259 1.00 0.00 ATOM 576 C LEU 74 10.117 -5.177 -3.155 1.00 0.00 ATOM 577 N LYS 75 9.795 -4.406 -4.224 1.00 0.00 ATOM 578 CA LYS 75 10.344 -4.797 -5.520 1.00 0.00 ATOM 579 CB LYS 75 9.971 -3.772 -6.592 1.00 0.00 ATOM 580 CG LYS 75 10.468 -4.122 -7.985 1.00 0.00 ATOM 581 CD LYS 75 10.004 -3.100 -9.010 1.00 0.00 ATOM 582 CE LYS 75 10.542 -3.423 -10.394 1.00 0.00 ATOM 583 NZ LYS 75 10.113 -2.417 -11.405 1.00 0.00 ATOM 584 O LYS 75 12.490 -5.884 -5.880 1.00 0.00 ATOM 585 C LYS 75 11.870 -4.884 -5.428 1.00 0.00 ATOM 586 N GLU 76 12.531 -3.894 -4.825 1.00 0.00 ATOM 587 CA GLU 76 13.979 -3.889 -4.777 1.00 0.00 ATOM 588 CB GLU 76 14.471 -2.508 -4.269 1.00 0.00 ATOM 589 CG GLU 76 13.860 -1.370 -5.099 1.00 0.00 ATOM 590 CD GLU 76 14.023 0.041 -4.542 1.00 0.00 ATOM 591 OE1 GLU 76 13.955 0.226 -3.309 1.00 0.00 ATOM 592 OE2 GLU 76 14.182 0.988 -5.362 1.00 0.00 ATOM 593 O GLU 76 15.513 -5.669 -4.254 1.00 0.00 ATOM 594 C GLU 76 14.511 -5.008 -3.883 1.00 0.00 ATOM 595 N LEU 77 13.905 -5.244 -2.722 1.00 0.00 ATOM 596 CA LEU 77 14.360 -6.292 -1.866 1.00 0.00 ATOM 597 CB LEU 77 13.570 -6.295 -0.555 1.00 0.00 ATOM 598 CG LEU 77 13.823 -5.119 0.391 1.00 0.00 ATOM 599 CD1 LEU 77 12.850 -5.152 1.560 1.00 0.00 ATOM 600 CD2 LEU 77 15.238 -5.174 0.949 1.00 0.00 ATOM 601 O LEU 77 14.886 -8.633 -2.164 1.00 0.00 ATOM 602 C LEU 77 14.200 -7.664 -2.497 1.00 0.00 ATOM 603 N GLU 78 13.076 -7.825 -3.133 1.00 0.00 ATOM 604 CA GLU 78 12.702 -9.102 -3.730 1.00 0.00 ATOM 605 CB GLU 78 11.381 -8.970 -4.491 1.00 0.00 ATOM 606 CG GLU 78 10.889 -10.269 -5.110 1.00 0.00 ATOM 607 CD GLU 78 9.562 -10.107 -5.826 1.00 0.00 ATOM 608 OE1 GLU 78 9.021 -8.982 -5.827 1.00 0.00 ATOM 609 OE2 GLU 78 9.064 -11.107 -6.387 1.00 0.00 ATOM 610 O GLU 78 14.056 -10.804 -4.771 1.00 0.00 ATOM 611 C GLU 78 13.761 -9.609 -4.722 1.00 0.00 ATOM 612 N GLN 79 14.210 -8.719 -5.600 1.00 0.00 ATOM 613 CA GLN 79 15.219 -9.058 -6.595 1.00 0.00 ATOM 614 CB GLN 79 15.510 -7.855 -7.495 1.00 0.00 ATOM 615 CG GLN 79 14.378 -7.505 -8.447 1.00 0.00 ATOM 616 CD GLN 79 14.655 -6.244 -9.243 1.00 0.00 ATOM 617 OE1 GLN 79 15.660 -5.567 -9.022 1.00 0.00 ATOM 618 NE2 GLN 79 13.760 -5.923 -10.169 1.00 0.00 ATOM 619 O GLN 79 17.042 -10.521 -6.190 1.00 0.00 ATOM 620 C GLN 79 16.502 -9.469 -5.913 1.00 0.00 ATOM 621 N LYS 80 16.898 -8.736 -4.885 1.00 0.00 ATOM 622 CA LYS 80 18.134 -9.007 -4.146 1.00 0.00 ATOM 623 CB LYS 80 18.431 -7.872 -3.163 1.00 0.00 ATOM 624 CG LYS 80 18.848 -6.570 -3.827 1.00 0.00 ATOM 625 CD LYS 80 19.132 -5.490 -2.795 1.00 0.00 ATOM 626 CE LYS 80 19.517 -4.178 -3.460 1.00 0.00 ATOM 627 NZ LYS 80 19.773 -3.104 -2.460 1.00 0.00 ATOM 628 O LYS 80 19.048 -11.012 -3.275 1.00 0.00 ATOM 629 C LYS 80 18.071 -10.276 -3.350 1.00 0.00 ATOM 630 N PHE 81 16.929 -10.499 -2.700 1.00 0.00 ATOM 631 CA PHE 81 16.762 -11.600 -1.731 1.00 0.00 ATOM 632 CB PHE 81 16.746 -11.042 -0.305 1.00 0.00 ATOM 633 CG PHE 81 17.987 -10.315 0.110 1.00 0.00 ATOM 634 CD1 PHE 81 19.109 -11.013 0.540 1.00 0.00 ATOM 635 CD2 PHE 81 18.035 -8.924 0.100 1.00 0.00 ATOM 636 CE1 PHE 81 20.263 -10.336 0.959 1.00 0.00 ATOM 637 CE2 PHE 81 19.200 -8.232 0.520 1.00 0.00 ATOM 638 CZ PHE 81 20.301 -8.950 0.946 1.00 0.00 ATOM 639 O PHE 81 14.604 -12.369 -1.218 1.00 0.00 ATOM 640 C PHE 81 15.513 -12.348 -2.043 1.00 0.00 ATOM 641 N PRO 82 15.461 -13.020 -3.183 1.00 0.00 ATOM 642 CA PRO 82 14.242 -13.682 -3.548 1.00 0.00 ATOM 643 CB PRO 82 14.606 -14.392 -4.848 1.00 0.00 ATOM 644 CG PRO 82 15.589 -13.453 -5.484 1.00 0.00 ATOM 645 CD PRO 82 16.477 -13.102 -4.308 1.00 0.00 ATOM 646 O PRO 82 12.626 -14.646 -2.198 1.00 0.00 ATOM 647 C PRO 82 13.771 -14.712 -2.554 1.00 0.00 ATOM 648 N SER 83 14.667 -15.294 -1.783 1.00 0.00 ATOM 649 CA SER 83 14.231 -16.321 -0.896 1.00 0.00 ATOM 650 CB SER 83 15.319 -17.384 -0.731 1.00 0.00 ATOM 651 OG SER 83 16.457 -16.851 -0.075 1.00 0.00 ATOM 652 O SER 83 13.035 -16.321 1.169 1.00 0.00 ATOM 653 C SER 83 13.902 -15.793 0.483 1.00 0.00 ATOM 654 N GLN 84 14.168 -14.534 0.671 1.00 0.00 ATOM 655 CA GLN 84 13.979 -14.056 1.990 1.00 0.00 ATOM 656 CB GLN 84 15.390 -13.545 2.511 1.00 0.00 ATOM 657 CG GLN 84 16.423 -14.631 2.772 1.00 0.00 ATOM 658 CD GLN 84 17.752 -14.075 3.254 1.00 0.00 ATOM 659 OE1 GLN 84 17.804 -13.262 4.182 1.00 0.00 ATOM 660 NE2 GLN 84 18.838 -14.515 2.629 1.00 0.00 ATOM 661 O GLN 84 12.284 -12.991 3.078 1.00 0.00 ATOM 662 C GLN 84 12.868 -13.027 2.034 1.00 0.00 ATOM 663 N ILE 85 12.238 -12.715 0.927 1.00 0.00 ATOM 664 CA ILE 85 11.239 -11.652 0.985 1.00 0.00 ATOM 665 CB ILE 85 11.827 -10.300 0.544 1.00 0.00 ATOM 666 CG1 ILE 85 12.979 -9.892 1.465 1.00 0.00 ATOM 667 CG2 ILE 85 10.763 -9.213 0.593 1.00 0.00 ATOM 668 CD1 ILE 85 12.540 -9.515 2.863 1.00 0.00 ATOM 669 O ILE 85 10.308 -12.062 -1.061 1.00 0.00 ATOM 670 C ILE 85 10.094 -11.947 0.104 1.00 0.00 ATOM 671 N ARG 86 8.873 -11.884 0.674 1.00 0.00 ATOM 672 CA ARG 86 7.640 -12.086 -0.072 1.00 0.00 ATOM 673 CB ARG 86 6.884 -13.304 0.486 1.00 0.00 ATOM 674 CG ARG 86 7.732 -14.539 0.500 1.00 0.00 ATOM 675 CD ARG 86 7.046 -15.701 -0.151 1.00 0.00 ATOM 676 NE ARG 86 7.518 -16.982 0.377 1.00 0.00 ATOM 677 CZ ARG 86 8.793 -17.326 0.531 1.00 0.00 ATOM 678 NH1 ARG 86 9.770 -16.487 0.204 1.00 0.00 ATOM 679 NH2 ARG 86 9.091 -18.527 1.014 1.00 0.00 ATOM 680 O ARG 86 6.937 -9.938 0.719 1.00 0.00 ATOM 681 C ARG 86 6.842 -10.785 -0.167 1.00 0.00 ATOM 682 N VAL 87 6.344 -10.485 -1.357 1.00 0.00 ATOM 683 CA VAL 87 5.554 -9.310 -1.625 1.00 0.00 ATOM 684 CB VAL 87 5.854 -8.762 -3.055 1.00 0.00 ATOM 685 CG1 VAL 87 5.018 -7.511 -3.347 1.00 0.00 ATOM 686 CG2 VAL 87 7.339 -8.439 -3.186 1.00 0.00 ATOM 687 O VAL 87 3.405 -8.686 -0.796 1.00 0.00 ATOM 688 C VAL 87 4.066 -9.532 -1.408 1.00 0.00 ATOM 689 N GLU 88 3.469 -10.639 -1.860 1.00 0.00 ATOM 690 CA GLU 88 2.018 -10.792 -1.744 1.00 0.00 ATOM 691 CB GLU 88 1.540 -12.016 -2.537 1.00 0.00 ATOM 692 CG GLU 88 1.564 -11.766 -4.065 1.00 0.00 ATOM 693 CD GLU 88 1.332 -13.028 -4.891 1.00 0.00 ATOM 694 OE1 GLU 88 1.700 -14.120 -4.429 1.00 0.00 ATOM 695 OE2 GLU 88 0.802 -12.911 -6.012 1.00 0.00 ATOM 696 O GLU 88 0.635 -10.364 0.150 1.00 0.00 ATOM 697 C GLU 88 1.636 -10.926 -0.276 1.00 0.00 ATOM 698 N VAL 89 2.510 -11.553 0.511 1.00 0.00 ATOM 699 CA VAL 89 2.251 -11.735 1.941 1.00 0.00 ATOM 700 CB VAL 89 3.335 -12.619 2.585 1.00 0.00 ATOM 701 CG1 VAL 89 3.216 -12.549 4.115 1.00 0.00 ATOM 702 CG2 VAL 89 3.159 -14.070 2.104 1.00 0.00 ATOM 703 O VAL 89 1.440 -10.067 3.473 1.00 0.00 ATOM 704 C VAL 89 2.246 -10.364 2.607 1.00 0.00 ATOM 705 N ILE 90 3.207 -9.532 2.242 1.00 0.00 ATOM 706 CA ILE 90 3.293 -8.191 2.807 1.00 0.00 ATOM 707 CB ILE 90 4.564 -7.460 2.305 1.00 0.00 ATOM 708 CG1 ILE 90 5.805 -8.124 2.907 1.00 0.00 ATOM 709 CG2 ILE 90 4.511 -5.979 2.676 1.00 0.00 ATOM 710 CD1 ILE 90 7.128 -7.558 2.394 1.00 0.00 ATOM 711 O ILE 90 1.584 -6.576 3.249 1.00 0.00 ATOM 712 C ILE 90 2.043 -7.388 2.445 1.00 0.00 ATOM 713 N ASP 91 1.639 -7.421 1.177 1.00 0.00 ATOM 714 CA ASP 91 0.442 -6.691 0.766 1.00 0.00 ATOM 715 CB ASP 91 0.152 -6.886 -0.727 1.00 0.00 ATOM 716 CG ASP 91 1.114 -6.125 -1.615 1.00 0.00 ATOM 717 OD1 ASP 91 1.702 -5.129 -1.145 1.00 0.00 ATOM 718 OD2 ASP 91 1.267 -6.517 -2.793 1.00 0.00 ATOM 719 O ASP 91 -1.590 -6.363 2.006 1.00 0.00 ATOM 720 C ASP 91 -0.762 -7.168 1.572 1.00 0.00 ATOM 721 N ASN 92 -0.857 -8.477 1.778 1.00 0.00 ATOM 722 CA ASN 92 -1.973 -9.028 2.532 1.00 0.00 ATOM 723 CB ASN 92 -1.962 -10.564 2.486 1.00 0.00 ATOM 724 CG ASN 92 -2.413 -11.112 1.145 1.00 0.00 ATOM 725 ND2 ASN 92 -1.998 -12.330 0.839 1.00 0.00 ATOM 726 OD1 ASN 92 -3.147 -10.452 0.401 1.00 0.00 ATOM 727 O ASN 92 -3.041 -8.324 4.557 1.00 0.00 ATOM 728 C ASN 92 -1.974 -8.559 3.982 1.00 0.00 ATOM 729 N GLY 93 -0.799 -8.501 4.608 1.00 0.00 ATOM 730 CA GLY 93 -0.700 -8.074 5.980 1.00 0.00 ATOM 731 O GLY 93 -0.842 -8.839 8.194 1.00 0.00 ATOM 732 C GLY 93 -0.952 -9.146 7.006 1.00 0.00 ATOM 733 N SER 94 -1.046 -10.416 6.595 1.00 0.00 ATOM 734 CA SER 94 -1.276 -11.466 7.574 1.00 0.00 ATOM 735 CB SER 94 -1.584 -12.772 6.844 1.00 0.00 ATOM 736 OG SER 94 -2.800 -12.616 6.105 1.00 0.00 ATOM 737 O SER 94 -0.310 -11.769 9.736 1.00 0.00 ATOM 738 C SER 94 -0.092 -11.642 8.524 1.00 0.00 TER END