PFRMAT TS TARGET TR366 AUTHOR 5370-1100-4902 METHOD METHOD We started out by cleaning up tr366, running it through gromacs and METHOD repacking the sidechains with rosetta. This improved its score with METHOD undertaker cost functions without moving anything very far. METHOD METHOD We then superimposed that model on two different dimers (1tp5 and METHOD 1g9o) and did all further optimizations in the dimer context. METHOD The original model was compatible with the 1tp5 dimerization, but had METHOD serious clashes in the 1g9o dimerization, so that the optimization METHOD needed to reshape the C-terminus. METHOD METHOD Here is the record of optimizations tried: METHOD METHOD try6-opt2: optimized by undertaker from dimer-tr366-1tp5 METHOD try6-opt2.repack-nonPC: sidechains repacked by Rosetta on backbone of try6-opt2 METHOD try6-opt2.unpack.gromacs0: optimized by gromacs from try6-opt2 dimer METHOD try6-opt2.unpack.gromacs0.repack-nonPC: sidechains repacked by Rosetta METHOD on backbone of try6-opt2.unpack.gromacs0 METHOD METHOD try7-opt2: optimized by undertaker from try6-opt2.unpack.gromacs0 METHOD try7-opt2.repack-nonPC: sidechains repacked by Rosetta on backbone of try7-opt2 METHOD try7-opt2.unpack.gromacs0: optimized by gromacs from try7-opt2 dimer METHOD try7-opt2.unpack.gromacs0.repack-nonPC: sidechains repacked by Rosetta METHOD on backbone of try7-opt2.unpack.gromacs0 METHOD METHOD try8-opt2: optimized by undertaker from try7-opt2.unpack.gromacs0.repack-nonPC METHOD try8-opt2.repack-nonPC: sidechains repacked by Rosetta on backbone of try8-opt2 METHOD try8-opt2.unpack.gromacs0: optimized by gromacs from try8-opt2 dimer METHOD try8-opt2.unpack.gromacs0.repack-nonPC: sidechains repacked by Rosetta METHOD on backbone of try8-opt2.unpack.gromacs0 METHOD METHOD try9-opt2: optimized by undertaker from dimer-tr366-1g9o METHOD try9-opt2.repack-nonPC: sidechains repacked by Rosetta on backbone of try9-opt2 METHOD try9-opt2.unpack.gromacs0: optimized by gromacs from try9-opt2 dimer METHOD try9-opt2.unpack.gromacs0.repack-nonPC: sidechains repacked by Rosetta METHOD on backbone of try9-opt2.unpack.gromacs0 METHOD METHOD try10-opt2: optimized by undertaker from try9-opt2.unpack.gromacs0 METHOD try10-opt2.repack-nonPC: sidechains repacked by Rosetta on backbone of try10-opt2 METHOD try10-opt2.unpack.gromacs0: optimized by gromacs from try10-opt2 dimer METHOD try10-opt2.unpack.gromacs0.repack-nonPC: sidechains repacked by Rosetta METHOD on backbone of try10-opt2.unpack.gromacs0 METHOD METHOD try11-opt2: optimized by undertaker from dimer-tr366-1g9o METHOD try11-opt2.repack-nonPC: sidechains repacked by Rosetta on backbone of try11-opt2 METHOD try11-opt2.unpack.gromacs0: optimized by gromacs from try11-opt2 dimer METHOD try11-opt2.unpack.gromacs0.repack-nonPC: sidechains repacked by Rosetta METHOD on backbone of try11-opt2.unpack.gromacs0 METHOD METHOD try12-opt2: optimized by undertaker from try11-opt2 METHOD try12-opt2.repack-nonPC: sidechains repacked by Rosetta on backbone of try12-opt2 METHOD try12-opt2.unpack.gromacs0: optimized by gromacs from try12-opt2 dimer METHOD try12-opt2.unpack.gromacs0.repack-nonPC: sidechains repacked by Rosetta METHOD on backbone of try12-opt2.unpack.gromacs0 METHOD METHOD Two of our models came from the 1tp5 dimerization. We put them first METHOD because they are closer to the original that we were refining. METHOD METHOD Refinement 1 is chain A of try8-opt2, the best-scoring of the METHOD models based on 1tp5 dimerization, at least with cost METHOD functions with high break penalties. (try7-opt2 does better METHOD when clashes are more important.) METHOD METHOD Refinement 2 is chain A of try7-opt2.unpack.gromacs0.repack-nonPC, METHOD the dimer model that rosetta liked best of those it repacked. METHOD METHOD Three of our models came from the 1g9o dimerization: METHOD METHOD Refinement 3 is chain A of try12-opt2, which scored the best (in METHOD several costfcns) of the 1g9o dimerizations. It may have been METHOD helped by almost forming an antiparallel sheet between the two METHOD monomers (L36-P40 to P40-L36). METHOD METHOD Refinement 4 is chain A of try9-opt2.unpack.gromacs0.repack-nonPC. METHOD It was the version of the backbone that rosetta most liked METHOD repacking among the 1g9o-based dimers. METHOD METHOD Refinement 5 is chain A of try10-opt2. It did not score quite as METHOD well as some of the other 1g9o dimers, but it provides a METHOD different N-terminus than any of the others. REMARK 6 REMARK 6 TR366 model 5 Tue Aug 1 14:00:58 2006 MODEL 5 PARENT N/A ATOM 1 N THR 1 11.964 18.367 11.001 1.00 0.00 ATOM 2 CA THR 1 12.593 17.034 10.972 1.00 0.00 ATOM 3 CB THR 1 13.704 17.051 9.917 1.00 0.00 ATOM 4 CG2 THR 1 14.435 15.718 9.861 1.00 0.00 ATOM 5 OG1 THR 1 13.154 17.353 8.649 1.00 0.00 ATOM 6 O THR 1 12.942 15.530 12.770 1.00 0.00 ATOM 7 C THR 1 13.195 16.635 12.320 1.00 0.00 ATOM 8 N GLU 2 13.974 17.552 12.910 1.00 0.00 ATOM 9 CA GLU 2 14.649 17.254 14.183 1.00 0.00 ATOM 10 CB GLU 2 15.736 18.291 14.495 1.00 0.00 ATOM 11 CG GLU 2 16.930 18.188 13.546 1.00 0.00 ATOM 12 CD GLU 2 17.551 16.776 13.479 1.00 0.00 ATOM 13 OE1 GLU 2 17.868 16.185 14.536 1.00 0.00 ATOM 14 OE2 GLU 2 17.689 16.284 12.333 1.00 0.00 ATOM 15 O GLU 2 13.676 16.229 16.146 1.00 0.00 ATOM 16 C GLU 2 13.661 17.150 15.350 1.00 0.00 ATOM 17 N ASN 3 12.668 18.029 15.355 1.00 0.00 ATOM 18 CA ASN 3 11.613 17.962 16.375 1.00 0.00 ATOM 19 CB ASN 3 10.834 19.273 16.369 1.00 0.00 ATOM 20 CG ASN 3 11.726 20.477 16.596 1.00 0.00 ATOM 21 ND2 ASN 3 11.829 21.344 15.588 1.00 0.00 ATOM 22 OD1 ASN 3 12.329 20.621 17.658 1.00 0.00 ATOM 23 O ASN 3 10.171 16.683 14.988 1.00 0.00 ATOM 24 C ASN 3 10.711 16.767 16.096 1.00 0.00 ATOM 25 N LEU 4 10.377 16.038 17.156 1.00 0.00 ATOM 26 CA LEU 4 9.377 14.970 17.020 1.00 0.00 ATOM 27 CB LEU 4 9.315 14.112 18.280 1.00 0.00 ATOM 28 CG LEU 4 10.548 13.254 18.490 1.00 0.00 ATOM 29 CD1 LEU 4 10.434 12.527 19.825 1.00 0.00 ATOM 30 CD2 LEU 4 10.783 12.244 17.348 1.00 0.00 ATOM 31 O LEU 4 7.238 15.007 15.976 1.00 0.00 ATOM 32 C LEU 4 8.030 15.577 16.721 1.00 0.00 ATOM 33 N TYR 5 7.712 16.729 17.310 1.00 0.00 ATOM 34 CA TYR 5 6.450 17.377 17.017 1.00 0.00 ATOM 35 CB TYR 5 6.268 18.656 17.892 1.00 0.00 ATOM 36 CG TYR 5 5.102 19.450 17.407 1.00 0.00 ATOM 37 CD1 TYR 5 3.787 18.988 17.534 1.00 0.00 ATOM 38 CD2 TYR 5 5.312 20.631 16.702 1.00 0.00 ATOM 39 CE1 TYR 5 2.714 19.711 17.007 1.00 0.00 ATOM 40 CE2 TYR 5 4.241 21.368 16.160 1.00 0.00 ATOM 41 CZ TYR 5 2.946 20.908 16.328 1.00 0.00 ATOM 42 OH TYR 5 1.899 21.631 15.815 1.00 0.00 ATOM 43 O TYR 5 5.359 17.497 14.880 1.00 0.00 ATOM 44 C TYR 5 6.369 17.802 15.546 1.00 0.00 ATOM 45 N PHE 6 7.353 18.528 15.043 1.00 0.00 ATOM 46 CA PHE 6 7.342 18.979 13.672 1.00 0.00 ATOM 47 CB PHE 6 8.519 19.913 13.422 1.00 0.00 ATOM 48 CG PHE 6 8.418 20.660 12.120 1.00 0.00 ATOM 49 CD1 PHE 6 7.750 21.884 12.059 1.00 0.00 ATOM 50 CD2 PHE 6 8.963 20.137 10.952 1.00 0.00 ATOM 51 CE1 PHE 6 7.646 22.578 10.842 1.00 0.00 ATOM 52 CE2 PHE 6 8.853 20.819 9.741 1.00 0.00 ATOM 53 CZ PHE 6 8.198 22.038 9.695 1.00 0.00 ATOM 54 O PHE 6 6.543 17.805 11.709 1.00 0.00 ATOM 55 C PHE 6 7.329 17.816 12.674 1.00 0.00 ATOM 56 N GLN 7 8.175 16.821 12.934 1.00 0.00 ATOM 57 CA GLN 7 8.225 15.639 12.079 1.00 0.00 ATOM 58 CB GLN 7 9.285 14.670 12.593 1.00 0.00 ATOM 59 CG GLN 7 9.426 13.413 11.752 1.00 0.00 ATOM 60 CD GLN 7 10.528 12.498 12.249 1.00 0.00 ATOM 61 OE1 GLN 7 10.536 12.091 13.409 1.00 0.00 ATOM 62 NE2 GLN 7 11.464 12.170 11.366 1.00 0.00 ATOM 63 O GLN 7 6.473 14.448 10.996 1.00 0.00 ATOM 64 C GLN 7 6.895 14.923 12.061 1.00 0.00 ATOM 65 N SER 8 6.235 14.826 13.211 1.00 0.00 ATOM 66 CA SER 8 4.967 14.104 13.288 1.00 0.00 ATOM 67 CB SER 8 4.767 13.550 14.696 1.00 0.00 ATOM 68 OG SER 8 4.749 14.595 15.648 1.00 0.00 ATOM 69 O SER 8 2.735 14.394 12.559 1.00 0.00 ATOM 70 C SER 8 3.779 14.943 12.809 1.00 0.00 ATOM 71 N MET 9 3.914 16.271 12.701 1.00 0.00 ATOM 72 CA MET 9 2.874 17.078 12.119 1.00 0.00 ATOM 73 CB MET 9 2.059 17.655 13.220 1.00 0.00 ATOM 74 CG MET 9 1.448 16.567 14.020 1.00 0.00 ATOM 75 SD MET 9 0.141 17.078 15.099 1.00 0.00 ATOM 76 CE MET 9 -0.709 18.316 14.349 1.00 0.00 ATOM 77 O MET 9 4.300 18.891 11.607 1.00 0.00 ATOM 78 C MET 9 3.454 18.127 11.202 1.00 0.00 ATOM 79 N GLY 10 2.966 18.157 9.968 1.00 0.00 ATOM 80 CA GLY 10 3.364 19.175 8.993 1.00 0.00 ATOM 81 O GLY 10 4.179 17.371 7.553 1.00 0.00 ATOM 82 C GLY 10 4.107 18.598 7.790 1.00 0.00 ATOM 83 N LEU 11 4.620 19.546 7.012 1.00 0.00 ATOM 84 CA LEU 11 5.273 19.216 5.735 1.00 0.00 ATOM 85 CB LEU 11 5.280 20.429 4.812 1.00 0.00 ATOM 86 CG LEU 11 3.955 20.889 4.227 1.00 0.00 ATOM 87 CD1 LEU 11 4.337 21.882 3.144 1.00 0.00 ATOM 88 CD2 LEU 11 3.167 19.798 3.519 1.00 0.00 ATOM 89 O LEU 11 7.489 19.401 6.680 1.00 0.00 ATOM 90 C LEU 11 6.715 18.755 5.983 1.00 0.00 ATOM 91 N ARG 12 7.064 17.706 5.265 1.00 0.00 ATOM 92 CA ARG 12 8.454 17.230 5.204 1.00 0.00 ATOM 93 CB ARG 12 8.587 15.770 5.600 1.00 0.00 ATOM 94 CG ARG 12 8.798 15.557 7.078 1.00 0.00 ATOM 95 CD ARG 12 10.233 15.995 7.329 1.00 0.00 ATOM 96 NE ARG 12 10.869 15.067 8.278 1.00 0.00 ATOM 97 CZ ARG 12 11.203 13.817 8.029 1.00 0.00 ATOM 98 NH1 ARG 12 10.940 13.308 6.834 1.00 0.00 ATOM 99 NH2 ARG 12 11.788 13.086 8.949 1.00 0.00 ATOM 100 O ARG 12 8.168 16.739 2.883 1.00 0.00 ATOM 101 C ARG 12 8.897 17.199 3.749 1.00 0.00 ATOM 102 N THR 13 10.176 17.497 3.612 1.00 0.00 ATOM 103 CA THR 13 10.860 17.255 2.334 1.00 0.00 ATOM 104 CB THR 13 11.411 18.587 1.774 1.00 0.00 ATOM 105 CG2 THR 13 11.999 18.392 0.383 1.00 0.00 ATOM 106 OG1 THR 13 10.353 19.550 1.701 1.00 0.00 ATOM 107 O THR 13 12.969 16.526 3.220 1.00 0.00 ATOM 108 C THR 13 11.985 16.249 2.531 1.00 0.00 ATOM 109 N VAL 14 11.790 15.100 1.968 1.00 0.00 ATOM 110 CA VAL 14 12.755 14.021 2.086 1.00 0.00 ATOM 111 CB VAL 14 12.123 12.712 2.577 1.00 0.00 ATOM 112 CG1 VAL 14 13.175 11.603 2.682 1.00 0.00 ATOM 113 CG2 VAL 14 11.483 12.912 3.939 1.00 0.00 ATOM 114 O VAL 14 12.674 13.460 -0.234 1.00 0.00 ATOM 115 C VAL 14 13.360 13.828 0.707 1.00 0.00 ATOM 116 N GLU 15 14.685 13.835 0.744 1.00 0.00 ATOM 117 CA GLU 15 15.460 13.465 -0.442 1.00 0.00 ATOM 118 CB GLU 15 16.514 14.537 -0.683 1.00 0.00 ATOM 119 CG GLU 15 17.297 14.304 -1.974 1.00 0.00 ATOM 120 CD GLU 15 18.415 15.330 -2.162 1.00 0.00 ATOM 121 OE1 GLU 15 18.612 16.214 -1.288 1.00 0.00 ATOM 122 OE2 GLU 15 19.242 14.996 -3.037 1.00 0.00 ATOM 123 O GLU 15 16.537 11.763 0.918 1.00 0.00 ATOM 124 C GLU 15 16.062 12.089 -0.179 1.00 0.00 ATOM 125 N MET 16 15.900 11.258 -1.186 1.00 0.00 ATOM 126 CA MET 16 16.425 9.884 -1.163 1.00 0.00 ATOM 127 CB MET 16 15.294 8.862 -1.104 1.00 0.00 ATOM 128 CG MET 16 14.495 8.923 0.192 1.00 0.00 ATOM 129 SD MET 16 12.901 8.030 0.037 1.00 0.00 ATOM 130 CE MET 16 12.036 9.160 -1.039 1.00 0.00 ATOM 131 O MET 16 16.830 9.933 -3.541 1.00 0.00 ATOM 132 C MET 16 17.232 9.601 -2.435 1.00 0.00 ATOM 133 N LYS 17 18.424 9.071 -2.197 1.00 0.00 ATOM 134 CA LYS 17 19.244 8.489 -3.267 1.00 0.00 ATOM 135 CB LYS 17 20.705 8.418 -2.838 1.00 0.00 ATOM 136 CG LYS 17 21.619 7.733 -3.876 1.00 0.00 ATOM 137 CD LYS 17 23.035 7.731 -3.468 1.00 0.00 ATOM 138 CE LYS 17 23.931 7.090 -4.589 1.00 0.00 ATOM 139 NZ LYS 17 25.336 7.189 -4.211 1.00 0.00 ATOM 140 O LYS 17 18.340 6.372 -2.641 1.00 0.00 ATOM 141 C LYS 17 18.675 7.102 -3.560 1.00 0.00 ATOM 142 N LYS 18 18.703 6.702 -4.805 1.00 0.00 ATOM 143 CA LYS 18 18.212 5.361 -5.158 1.00 0.00 ATOM 144 CB LYS 18 17.067 5.439 -6.170 1.00 0.00 ATOM 145 CG LYS 18 16.578 4.063 -6.625 1.00 0.00 ATOM 146 CD LYS 18 15.527 4.212 -7.715 1.00 0.00 ATOM 147 CE LYS 18 15.177 2.839 -8.276 1.00 0.00 ATOM 148 NZ LYS 18 14.200 2.998 -9.360 1.00 0.00 ATOM 149 O LYS 18 19.695 4.734 -6.927 1.00 0.00 ATOM 150 C LYS 18 19.130 4.398 -5.884 1.00 0.00 ATOM 151 N GLY 19 19.193 3.192 -5.180 1.00 0.00 ATOM 152 CA GLY 19 20.059 2.180 -5.761 1.00 0.00 ATOM 153 O GLY 19 21.785 2.939 -4.268 1.00 0.00 ATOM 154 C GLY 19 21.488 2.193 -5.212 1.00 0.00 ATOM 155 N PRO 20 22.338 1.324 -5.768 1.00 0.00 ATOM 156 CA PRO 20 22.047 0.338 -6.825 1.00 0.00 ATOM 157 CB PRO 20 23.406 -0.029 -7.389 1.00 0.00 ATOM 158 CG PRO 20 24.314 0.056 -6.167 1.00 0.00 ATOM 159 CD PRO 20 23.769 1.269 -5.407 1.00 0.00 ATOM 160 O PRO 20 20.875 -1.751 -6.992 1.00 0.00 ATOM 161 C PRO 20 21.401 -0.933 -6.262 1.00 0.00 ATOM 162 N THR 21 21.408 -1.096 -4.947 1.00 0.00 ATOM 163 CA THR 21 20.934 -2.352 -4.323 1.00 0.00 ATOM 164 CB THR 21 21.181 -2.376 -2.816 1.00 0.00 ATOM 165 CG2 THR 21 20.665 -3.679 -2.174 1.00 0.00 ATOM 166 OG1 THR 21 22.578 -2.239 -2.578 1.00 0.00 ATOM 167 O THR 21 19.082 -3.706 -4.981 1.00 0.00 ATOM 168 C THR 21 19.453 -2.593 -4.621 1.00 0.00 ATOM 169 N ASP 22 18.654 -1.539 -4.488 1.00 0.00 ATOM 170 CA ASP 22 17.197 -1.665 -4.649 1.00 0.00 ATOM 171 CB ASP 22 16.632 -2.492 -3.480 1.00 0.00 ATOM 172 CG ASP 22 15.294 -3.184 -3.786 1.00 0.00 ATOM 173 OD1 ASP 22 14.695 -2.932 -4.859 1.00 0.00 ATOM 174 OD2 ASP 22 14.916 -3.993 -2.914 1.00 0.00 ATOM 175 O ASP 22 17.249 0.749 -4.844 1.00 0.00 ATOM 176 C ASP 22 16.560 -0.274 -4.738 1.00 0.00 ATOM 177 N SER 23 15.249 -0.291 -4.901 1.00 0.00 ATOM 178 CA SER 23 14.429 0.920 -5.003 1.00 0.00 ATOM 179 CB SER 23 13.016 0.519 -5.468 1.00 0.00 ATOM 180 OG SER 23 12.243 -0.006 -4.392 1.00 0.00 ATOM 181 O SER 23 15.441 1.740 -2.935 1.00 0.00 ATOM 182 C SER 23 14.466 1.726 -3.694 1.00 0.00 ATOM 183 N LEU 24 13.499 2.610 -3.542 1.00 0.00 ATOM 184 CA LEU 24 13.456 3.480 -2.349 1.00 0.00 ATOM 185 CB LEU 24 12.415 4.583 -2.517 1.00 0.00 ATOM 186 CG LEU 24 12.615 5.416 -3.778 1.00 0.00 ATOM 187 CD1 LEU 24 11.530 6.473 -3.785 1.00 0.00 ATOM 188 CD2 LEU 24 13.973 6.128 -3.765 1.00 0.00 ATOM 189 O LEU 24 13.719 3.146 0.014 1.00 0.00 ATOM 190 C LEU 24 13.250 2.710 -1.041 1.00 0.00 ATOM 191 N GLY 25 12.613 1.550 -1.145 1.00 0.00 ATOM 192 CA GLY 25 12.372 0.731 0.050 1.00 0.00 ATOM 193 O GLY 25 11.125 0.959 2.088 1.00 0.00 ATOM 194 C GLY 25 11.139 1.050 0.861 1.00 0.00 ATOM 195 N ILE 26 10.176 1.553 0.130 1.00 0.00 ATOM 196 CA ILE 26 8.880 1.926 0.695 1.00 0.00 ATOM 197 CB ILE 26 8.675 3.448 0.852 1.00 0.00 ATOM 198 CG1 ILE 26 8.683 4.175 -0.497 1.00 0.00 ATOM 199 CG2 ILE 26 9.709 4.001 1.827 1.00 0.00 ATOM 200 CD1 ILE 26 8.322 5.668 -0.497 1.00 0.00 ATOM 201 O ILE 26 7.888 1.218 -1.399 1.00 0.00 ATOM 202 C ILE 26 7.783 1.318 -0.172 1.00 0.00 ATOM 203 N SER 27 6.725 1.042 0.556 1.00 0.00 ATOM 204 CA SER 27 5.456 0.612 -0.044 1.00 0.00 ATOM 205 CB SER 27 4.970 -0.704 0.581 1.00 0.00 ATOM 206 OG SER 27 5.981 -1.703 0.448 1.00 0.00 ATOM 207 O SER 27 4.604 2.604 1.008 1.00 0.00 ATOM 208 C SER 27 4.453 1.740 0.144 1.00 0.00 ATOM 209 N ILE 28 3.508 1.787 -0.783 1.00 0.00 ATOM 210 CA ILE 28 2.456 2.807 -0.801 1.00 0.00 ATOM 211 CB ILE 28 2.659 3.888 -1.882 1.00 0.00 ATOM 212 CG1 ILE 28 2.626 3.269 -3.291 1.00 0.00 ATOM 213 CG2 ILE 28 3.949 4.660 -1.590 1.00 0.00 ATOM 214 CD1 ILE 28 2.478 4.247 -4.453 1.00 0.00 ATOM 215 O ILE 28 0.996 1.022 -1.537 1.00 0.00 ATOM 216 C ILE 28 1.114 2.113 -0.989 1.00 0.00 ATOM 217 N ALA 29 0.140 2.825 -0.472 1.00 0.00 ATOM 218 CA ALA 29 -1.265 2.444 -0.590 1.00 0.00 ATOM 219 CB ALA 29 -1.742 1.746 0.682 1.00 0.00 ATOM 220 O ALA 29 -1.606 4.817 -0.793 1.00 0.00 ATOM 221 C ALA 29 -2.111 3.687 -0.856 1.00 0.00 ATOM 222 N GLY 30 -3.309 3.405 -1.326 1.00 0.00 ATOM 223 CA GLY 30 -4.290 4.448 -1.616 1.00 0.00 ATOM 224 O GLY 30 -4.280 3.813 -3.937 1.00 0.00 ATOM 225 C GLY 30 -4.371 4.722 -3.118 1.00 0.00 ATOM 226 N GLY 31 -4.597 5.994 -3.425 1.00 0.00 ATOM 227 CA GLY 31 -4.768 6.436 -4.821 1.00 0.00 ATOM 228 O GLY 31 -7.149 6.330 -4.372 1.00 0.00 ATOM 229 C GLY 31 -6.247 6.670 -5.141 1.00 0.00 ATOM 230 N VAL 32 -6.451 7.386 -6.242 1.00 0.00 ATOM 231 CA VAL 32 -7.808 7.659 -6.753 1.00 0.00 ATOM 232 CB VAL 32 -7.779 8.857 -7.742 1.00 0.00 ATOM 233 CG1 VAL 32 -9.146 9.000 -8.429 1.00 0.00 ATOM 234 CG2 VAL 32 -7.417 10.151 -7.022 1.00 0.00 ATOM 235 O VAL 32 -7.673 5.673 -8.082 1.00 0.00 ATOM 236 C VAL 32 -8.398 6.381 -7.354 1.00 0.00 ATOM 237 N GLY 33 -9.659 6.165 -7.097 1.00 0.00 ATOM 238 CA GLY 33 -10.328 4.974 -7.622 1.00 0.00 ATOM 239 O GLY 33 -10.271 2.603 -7.289 1.00 0.00 ATOM 240 C GLY 33 -9.766 3.693 -6.998 1.00 0.00 ATOM 241 N SER 34 -8.923 3.817 -5.985 1.00 0.00 ATOM 242 CA SER 34 -8.523 2.641 -5.212 1.00 0.00 ATOM 243 CB SER 34 -7.502 3.005 -4.149 1.00 0.00 ATOM 244 OG SER 34 -8.005 3.938 -3.188 1.00 0.00 ATOM 245 O SER 34 -10.741 2.809 -4.304 1.00 0.00 ATOM 246 C SER 34 -9.789 2.057 -4.564 1.00 0.00 ATOM 247 N PRO 35 -9.886 0.730 -4.416 1.00 0.00 ATOM 248 CA PRO 35 -11.010 0.092 -3.721 1.00 0.00 ATOM 249 CB PRO 35 -10.596 -1.403 -3.744 1.00 0.00 ATOM 250 CG PRO 35 -9.728 -1.533 -4.943 1.00 0.00 ATOM 251 CD PRO 35 -8.948 -0.248 -4.994 1.00 0.00 ATOM 252 O PRO 35 -12.352 0.732 -1.874 1.00 0.00 ATOM 253 C PRO 35 -11.207 0.666 -2.314 1.00 0.00 ATOM 254 N LEU 36 -10.116 1.148 -1.716 1.00 0.00 ATOM 255 CA LEU 36 -10.204 1.898 -0.443 1.00 0.00 ATOM 256 CB LEU 36 -8.820 2.395 -0.052 1.00 0.00 ATOM 257 CG LEU 36 -7.946 1.233 0.320 1.00 0.00 ATOM 258 CD1 LEU 36 -6.530 1.736 0.551 1.00 0.00 ATOM 259 CD2 LEU 36 -8.603 0.622 1.543 1.00 0.00 ATOM 260 O LEU 36 -11.469 3.810 0.436 1.00 0.00 ATOM 261 C LEU 36 -11.103 3.134 -0.510 1.00 0.00 ATOM 262 N GLY 37 -11.176 3.605 -1.721 1.00 0.00 ATOM 263 CA GLY 37 -11.904 4.819 -2.024 1.00 0.00 ATOM 264 O GLY 37 -9.912 5.410 -3.222 1.00 0.00 ATOM 265 C GLY 37 -10.996 5.785 -2.761 1.00 0.00 ATOM 266 N ASP 38 -11.444 6.939 -2.953 1.00 0.00 ATOM 267 CA ASP 38 -10.645 8.000 -3.560 1.00 0.00 ATOM 268 CB ASP 38 -11.576 9.109 -4.017 1.00 0.00 ATOM 269 CG ASP 38 -10.819 10.158 -4.807 1.00 0.00 ATOM 270 OD1 ASP 38 -9.573 10.218 -4.706 1.00 0.00 ATOM 271 OD2 ASP 38 -11.476 10.936 -5.530 1.00 0.00 ATOM 272 O ASP 38 -10.151 9.609 -1.768 1.00 0.00 ATOM 273 C ASP 38 -9.741 8.656 -2.485 1.00 0.00 ATOM 274 N VAL 39 -8.539 8.112 -2.390 1.00 0.00 ATOM 275 CA VAL 39 -7.640 8.621 -1.381 1.00 0.00 ATOM 276 CB VAL 39 -7.442 7.744 -0.136 1.00 0.00 ATOM 277 CG1 VAL 39 -8.769 7.386 0.527 1.00 0.00 ATOM 278 CG2 VAL 39 -6.615 6.497 -0.402 1.00 0.00 ATOM 279 O VAL 39 -5.765 8.513 -2.927 1.00 0.00 ATOM 280 C VAL 39 -6.291 9.074 -1.966 1.00 0.00 ATOM 281 N PRO 40 -5.633 9.985 -1.244 1.00 0.00 ATOM 282 CA PRO 40 -4.228 10.339 -1.521 1.00 0.00 ATOM 283 CB PRO 40 -3.885 11.376 -0.465 1.00 0.00 ATOM 284 CG PRO 40 -5.221 12.035 -0.172 1.00 0.00 ATOM 285 CD PRO 40 -6.183 10.855 -0.186 1.00 0.00 ATOM 286 O PRO 40 -3.740 8.039 -0.859 1.00 0.00 ATOM 287 C PRO 40 -3.331 9.106 -1.331 1.00 0.00 ATOM 288 N ILE 41 -2.091 9.271 -1.748 1.00 0.00 ATOM 289 CA ILE 41 -1.084 8.227 -1.517 1.00 0.00 ATOM 290 CB ILE 41 0.029 8.306 -2.570 1.00 0.00 ATOM 291 CG1 ILE 41 -0.510 8.267 -4.003 1.00 0.00 ATOM 292 CG2 ILE 41 0.964 7.144 -2.278 1.00 0.00 ATOM 293 CD1 ILE 41 -1.326 7.017 -4.363 1.00 0.00 ATOM 294 O ILE 41 0.099 9.285 0.291 1.00 0.00 ATOM 295 C ILE 41 -0.515 8.298 -0.099 1.00 0.00 ATOM 296 N PHE 42 -0.515 7.117 0.511 1.00 0.00 ATOM 297 CA PHE 42 0.071 6.963 1.844 1.00 0.00 ATOM 298 CB PHE 42 -0.933 6.443 2.867 1.00 0.00 ATOM 299 CG PHE 42 -2.122 7.383 2.980 1.00 0.00 ATOM 300 CD1 PHE 42 -3.138 7.318 2.024 1.00 0.00 ATOM 301 CD2 PHE 42 -2.235 8.237 4.054 1.00 0.00 ATOM 302 CE1 PHE 42 -4.259 8.097 2.153 1.00 0.00 ATOM 303 CE2 PHE 42 -3.365 9.016 4.178 1.00 0.00 ATOM 304 CZ PHE 42 -4.366 8.955 3.217 1.00 0.00 ATOM 305 O PHE 42 1.138 4.931 1.117 1.00 0.00 ATOM 306 C PHE 42 1.216 5.967 1.778 1.00 0.00 ATOM 307 N ILE 43 2.261 6.327 2.496 1.00 0.00 ATOM 308 CA ILE 43 3.387 5.389 2.695 1.00 0.00 ATOM 309 CB ILE 43 4.662 6.088 3.176 1.00 0.00 ATOM 310 CG1 ILE 43 5.151 7.015 2.053 1.00 0.00 ATOM 311 CG2 ILE 43 5.750 5.065 3.567 1.00 0.00 ATOM 312 CD1 ILE 43 6.357 7.883 2.427 1.00 0.00 ATOM 313 O ILE 43 2.328 4.674 4.753 1.00 0.00 ATOM 314 C ILE 43 2.883 4.350 3.697 1.00 0.00 ATOM 315 N ALA 44 3.230 3.123 3.395 1.00 0.00 ATOM 316 CA ALA 44 2.756 2.016 4.214 1.00 0.00 ATOM 317 CB ALA 44 2.195 0.977 3.286 1.00 0.00 ATOM 318 O ALA 44 3.556 1.438 6.347 1.00 0.00 ATOM 319 C ALA 44 3.791 1.412 5.151 1.00 0.00 ATOM 320 N MET 45 4.846 0.837 4.589 1.00 0.00 ATOM 321 CA MET 45 5.811 0.035 5.365 1.00 0.00 ATOM 322 CB MET 45 6.355 -1.163 4.584 1.00 0.00 ATOM 323 CG MET 45 5.293 -2.196 4.230 1.00 0.00 ATOM 324 SD MET 45 4.358 -2.852 5.659 1.00 0.00 ATOM 325 CE MET 45 5.639 -3.565 6.645 1.00 0.00 ATOM 326 O MET 45 7.372 0.606 7.019 1.00 0.00 ATOM 327 C MET 45 7.023 0.808 5.862 1.00 0.00 ATOM 328 N MET 46 7.803 1.419 4.874 1.00 0.00 ATOM 329 CA MET 46 9.201 1.815 5.141 1.00 0.00 ATOM 330 CB MET 46 9.227 2.986 6.141 1.00 0.00 ATOM 331 CG MET 46 10.612 3.454 6.572 1.00 0.00 ATOM 332 SD MET 46 11.363 2.336 7.820 1.00 0.00 ATOM 333 CE MET 46 10.456 2.756 9.288 1.00 0.00 ATOM 334 O MET 46 9.648 -0.004 6.668 1.00 0.00 ATOM 335 C MET 46 9.948 0.548 5.617 1.00 0.00 ATOM 336 N HIS 47 10.711 -0.031 4.708 1.00 0.00 ATOM 337 CA HIS 47 11.397 -1.302 4.973 1.00 0.00 ATOM 338 CB HIS 47 11.468 -2.172 3.714 1.00 0.00 ATOM 339 CG HIS 47 10.065 -2.669 3.339 1.00 0.00 ATOM 340 CD2 HIS 47 9.308 -2.143 2.388 1.00 0.00 ATOM 341 ND1 HIS 47 9.424 -3.694 3.883 1.00 0.00 ATOM 342 CE1 HIS 47 8.285 -3.836 3.224 1.00 0.00 ATOM 343 NE2 HIS 47 8.199 -2.871 2.321 1.00 0.00 ATOM 344 O HIS 47 13.468 -0.126 5.201 1.00 0.00 ATOM 345 C HIS 47 12.806 -1.105 5.559 1.00 0.00 ATOM 346 N PRO 48 13.247 -2.013 6.439 1.00 0.00 ATOM 347 CA PRO 48 14.595 -1.991 7.051 1.00 0.00 ATOM 348 CB PRO 48 14.687 -3.293 7.842 1.00 0.00 ATOM 349 CG PRO 48 13.245 -3.645 8.180 1.00 0.00 ATOM 350 CD PRO 48 12.437 -3.101 7.011 1.00 0.00 ATOM 351 O PRO 48 15.476 -2.755 5.031 1.00 0.00 ATOM 352 C PRO 48 15.681 -2.048 5.987 1.00 0.00 ATOM 353 N THR 49 16.803 -1.353 6.188 1.00 0.00 ATOM 354 CA THR 49 17.964 -1.287 5.267 1.00 0.00 ATOM 355 CB THR 49 18.662 -2.623 5.191 1.00 0.00 ATOM 356 CG2 THR 49 19.132 -3.134 6.536 1.00 0.00 ATOM 357 OG1 THR 49 17.733 -3.576 4.691 1.00 0.00 ATOM 358 O THR 49 18.625 -0.737 3.013 1.00 0.00 ATOM 359 C THR 49 17.697 -0.809 3.825 1.00 0.00 ATOM 360 N GLY 50 16.493 -0.290 3.623 1.00 0.00 ATOM 361 CA GLY 50 16.121 0.437 2.405 1.00 0.00 ATOM 362 O GLY 50 17.152 2.285 3.544 1.00 0.00 ATOM 363 C GLY 50 16.788 1.806 2.472 1.00 0.00 ATOM 364 N VAL 51 16.891 2.443 1.315 1.00 0.00 ATOM 365 CA VAL 51 17.410 3.832 1.275 1.00 0.00 ATOM 366 CB VAL 51 17.370 4.349 -0.112 1.00 0.00 ATOM 367 CG1 VAL 51 17.606 5.863 -0.149 1.00 0.00 ATOM 368 CG2 VAL 51 18.500 3.674 -0.930 1.00 0.00 ATOM 369 O VAL 51 17.095 5.594 2.893 1.00 0.00 ATOM 370 C VAL 51 16.558 4.744 2.181 1.00 0.00 ATOM 371 N ALA 52 15.244 4.572 2.094 1.00 0.00 ATOM 372 CA ALA 52 14.313 5.420 2.863 1.00 0.00 ATOM 373 CB ALA 52 12.891 5.074 2.534 1.00 0.00 ATOM 374 O ALA 52 14.653 6.235 5.090 1.00 0.00 ATOM 375 C ALA 52 14.566 5.251 4.357 1.00 0.00 ATOM 376 N ALA 53 14.696 3.993 4.811 1.00 0.00 ATOM 377 CA ALA 53 14.942 3.710 6.218 1.00 0.00 ATOM 378 CB ALA 53 14.926 2.204 6.416 1.00 0.00 ATOM 379 O ALA 53 16.328 4.841 7.765 1.00 0.00 ATOM 380 C ALA 53 16.286 4.263 6.695 1.00 0.00 ATOM 381 N GLN 54 17.326 4.127 5.885 1.00 0.00 ATOM 382 CA GLN 54 18.684 4.610 6.233 1.00 0.00 ATOM 383 CB GLN 54 19.717 4.134 5.219 1.00 0.00 ATOM 384 CG GLN 54 19.936 2.632 5.317 1.00 0.00 ATOM 385 CD GLN 54 20.926 2.166 4.253 1.00 0.00 ATOM 386 OE1 GLN 54 21.344 2.878 3.353 1.00 0.00 ATOM 387 NE2 GLN 54 21.280 0.915 4.330 1.00 0.00 ATOM 388 O GLN 54 19.295 6.698 7.244 1.00 0.00 ATOM 389 C GLN 54 18.741 6.138 6.308 1.00 0.00 ATOM 390 N THR 55 18.087 6.795 5.345 1.00 0.00 ATOM 391 CA THR 55 17.893 8.251 5.403 1.00 0.00 ATOM 392 CB THR 55 17.159 8.819 4.172 1.00 0.00 ATOM 393 CG2 THR 55 17.039 10.348 4.217 1.00 0.00 ATOM 394 OG1 THR 55 17.861 8.491 2.973 1.00 0.00 ATOM 395 O THR 55 17.346 9.721 7.225 1.00 0.00 ATOM 396 C THR 55 17.142 8.637 6.695 1.00 0.00 ATOM 397 N GLN 56 16.239 7.751 7.126 1.00 0.00 ATOM 398 CA GLN 56 15.455 7.882 8.379 1.00 0.00 ATOM 399 CB GLN 56 16.376 7.903 9.608 1.00 0.00 ATOM 400 CG GLN 56 17.171 6.622 9.762 1.00 0.00 ATOM 401 CD GLN 56 18.151 6.685 10.913 1.00 0.00 ATOM 402 OE1 GLN 56 19.264 7.171 10.825 1.00 0.00 ATOM 403 NE2 GLN 56 17.692 6.236 12.046 1.00 0.00 ATOM 404 O GLN 56 14.154 9.610 9.495 1.00 0.00 ATOM 405 C GLN 56 14.548 9.122 8.438 1.00 0.00 ATOM 406 N LYS 57 14.066 9.545 7.279 1.00 0.00 ATOM 407 CA LYS 57 13.182 10.715 7.263 1.00 0.00 ATOM 408 CB LYS 57 13.637 11.758 6.282 1.00 0.00 ATOM 409 CG LYS 57 15.051 12.242 6.632 1.00 0.00 ATOM 410 CD LYS 57 15.254 13.685 6.337 1.00 0.00 ATOM 411 CE LYS 57 16.664 14.116 6.731 1.00 0.00 ATOM 412 NZ LYS 57 17.204 15.108 5.771 1.00 0.00 ATOM 413 O LYS 57 10.809 10.825 7.555 1.00 0.00 ATOM 414 C LYS 57 11.740 10.321 6.927 1.00 0.00 ATOM 415 N LEU 58 11.583 9.326 6.067 1.00 0.00 ATOM 416 CA LEU 58 10.249 8.833 5.711 1.00 0.00 ATOM 417 CB LEU 58 10.212 8.123 4.354 1.00 0.00 ATOM 418 CG LEU 58 10.396 9.063 3.163 1.00 0.00 ATOM 419 CD1 LEU 58 10.113 8.256 1.899 1.00 0.00 ATOM 420 CD2 LEU 58 9.432 10.250 3.199 1.00 0.00 ATOM 421 O LEU 58 10.463 6.923 7.151 1.00 0.00 ATOM 422 C LEU 58 9.759 7.832 6.729 1.00 0.00 ATOM 423 N ARG 59 8.508 8.044 7.057 1.00 0.00 ATOM 424 CA ARG 59 7.865 7.052 7.863 1.00 0.00 ATOM 425 CB ARG 59 7.307 7.683 9.147 1.00 0.00 ATOM 426 CG ARG 59 8.298 8.540 9.917 1.00 0.00 ATOM 427 CD ARG 59 9.283 7.693 10.698 1.00 0.00 ATOM 428 NE ARG 59 8.662 7.024 11.840 1.00 0.00 ATOM 429 CZ ARG 59 8.279 7.640 12.955 1.00 0.00 ATOM 430 NH1 ARG 59 8.450 8.950 13.086 1.00 0.00 ATOM 431 NH2 ARG 59 7.726 6.946 13.943 1.00 0.00 ATOM 432 O ARG 59 6.330 6.798 6.042 1.00 0.00 ATOM 433 C ARG 59 6.592 6.524 7.210 1.00 0.00 ATOM 434 N VAL 60 5.969 6.011 8.000 1.00 0.00 ATOM 435 CA VAL 60 4.646 5.567 7.571 1.00 0.00 ATOM 436 CB VAL 60 4.355 4.156 8.133 1.00 0.00 ATOM 437 CG1 VAL 60 5.496 3.220 7.744 1.00 0.00 ATOM 438 CG2 VAL 60 4.297 4.288 9.662 1.00 0.00 ATOM 439 O VAL 60 3.412 7.275 8.761 1.00 0.00 ATOM 440 C VAL 60 3.459 6.478 7.831 1.00 0.00 ATOM 441 N GLY 61 2.470 6.204 7.019 1.00 0.00 ATOM 442 CA GLY 61 1.292 7.071 7.050 1.00 0.00 ATOM 443 O GLY 61 0.717 9.294 6.460 1.00 0.00 ATOM 444 C GLY 61 1.643 8.494 6.590 1.00 0.00 ATOM 445 N ASP 62 2.927 8.792 6.278 1.00 0.00 ATOM 446 CA ASP 62 3.273 10.054 5.617 1.00 0.00 ATOM 447 CB ASP 62 4.796 10.220 5.428 1.00 0.00 ATOM 448 CG ASP 62 5.590 10.450 6.720 1.00 0.00 ATOM 449 OD1 ASP 62 4.990 10.831 7.755 1.00 0.00 ATOM 450 OD2 ASP 62 6.830 10.304 6.670 1.00 0.00 ATOM 451 O ASP 62 2.531 9.039 3.555 1.00 0.00 ATOM 452 C ASP 62 2.596 10.063 4.246 1.00 0.00 ATOM 453 N ARG 63 1.927 11.166 3.960 1.00 0.00 ATOM 454 CA ARG 63 1.288 11.307 2.643 1.00 0.00 ATOM 455 CB ARG 63 0.030 12.160 2.704 1.00 0.00 ATOM 456 CG ARG 63 -1.044 11.452 3.513 1.00 0.00 ATOM 457 CD ARG 63 -2.297 12.324 3.518 1.00 0.00 ATOM 458 NE ARG 63 -2.109 13.447 4.436 1.00 0.00 ATOM 459 CZ ARG 63 -3.008 14.412 4.606 1.00 0.00 ATOM 460 NH1 ARG 63 -4.131 14.464 3.942 1.00 0.00 ATOM 461 NH2 ARG 63 -2.847 15.321 5.526 1.00 0.00 ATOM 462 O ARG 63 2.656 13.076 1.822 1.00 0.00 ATOM 463 C ARG 63 2.245 11.936 1.636 1.00 0.00 ATOM 464 N ILE 64 2.410 11.255 0.506 1.00 0.00 ATOM 465 CA ILE 64 3.261 11.791 -0.563 1.00 0.00 ATOM 466 CB ILE 64 3.936 10.714 -1.429 1.00 0.00 ATOM 467 CG1 ILE 64 4.753 9.769 -0.548 1.00 0.00 ATOM 468 CG2 ILE 64 4.868 11.396 -2.452 1.00 0.00 ATOM 469 CD1 ILE 64 5.189 8.496 -1.289 1.00 0.00 ATOM 470 O ILE 64 1.679 12.273 -2.294 1.00 0.00 ATOM 471 C ILE 64 2.430 12.718 -1.441 1.00 0.00 ATOM 472 N VAL 65 2.709 14.007 -1.290 1.00 0.00 ATOM 473 CA VAL 65 2.070 15.044 -2.124 1.00 0.00 ATOM 474 CB VAL 65 2.147 16.442 -1.477 1.00 0.00 ATOM 475 CG1 VAL 65 1.398 17.479 -2.313 1.00 0.00 ATOM 476 CG2 VAL 65 1.505 16.417 -0.089 1.00 0.00 ATOM 477 O VAL 65 2.035 14.980 -4.538 1.00 0.00 ATOM 478 C VAL 65 2.727 15.038 -3.520 1.00 0.00 ATOM 479 N THR 66 4.044 15.169 -3.541 1.00 0.00 ATOM 480 CA THR 66 4.764 15.451 -4.802 1.00 0.00 ATOM 481 CB THR 66 5.027 16.977 -4.986 1.00 0.00 ATOM 482 CG2 THR 66 3.677 17.773 -5.186 1.00 0.00 ATOM 483 OG1 THR 66 5.678 17.506 -3.822 1.00 0.00 ATOM 484 O THR 66 6.767 14.567 -3.799 1.00 0.00 ATOM 485 C THR 66 6.113 14.736 -4.831 1.00 0.00 ATOM 486 N ILE 67 6.462 14.290 -6.026 1.00 0.00 ATOM 487 CA ILE 67 7.765 13.650 -6.287 1.00 0.00 ATOM 488 CB ILE 67 7.617 12.140 -6.579 1.00 0.00 ATOM 489 CG1 ILE 67 8.997 11.543 -6.889 1.00 0.00 ATOM 490 CG2 ILE 67 6.611 11.871 -7.707 1.00 0.00 ATOM 491 CD1 ILE 67 9.022 10.010 -6.940 1.00 0.00 ATOM 492 O ILE 67 8.057 14.339 -8.572 1.00 0.00 ATOM 493 C ILE 67 8.514 14.344 -7.428 1.00 0.00 ATOM 494 N CYS 68 9.725 14.799 -7.133 1.00 0.00 ATOM 495 CA CYS 68 10.536 15.566 -8.108 1.00 0.00 ATOM 496 CB CYS 68 11.096 14.632 -9.190 1.00 0.00 ATOM 497 SG CYS 68 12.357 13.498 -8.526 1.00 0.00 ATOM 498 O CYS 68 9.917 17.077 -9.896 1.00 0.00 ATOM 499 C CYS 68 9.778 16.745 -8.723 1.00 0.00 ATOM 500 N GLY 69 8.900 17.330 -7.899 1.00 0.00 ATOM 501 CA GLY 69 8.044 18.452 -8.325 1.00 0.00 ATOM 502 O GLY 69 5.770 18.777 -9.020 1.00 0.00 ATOM 503 C GLY 69 6.716 17.999 -8.970 1.00 0.00 ATOM 504 N THR 70 6.615 16.737 -9.372 1.00 0.00 ATOM 505 CA THR 70 5.348 16.225 -9.917 1.00 0.00 ATOM 506 CB THR 70 5.540 14.941 -10.706 1.00 0.00 ATOM 507 CG2 THR 70 4.235 14.414 -11.287 1.00 0.00 ATOM 508 OG1 THR 70 6.441 15.191 -11.771 1.00 0.00 ATOM 509 O THR 70 4.575 14.999 -7.996 1.00 0.00 ATOM 510 C THR 70 4.366 15.927 -8.776 1.00 0.00 ATOM 511 N SER 71 3.284 16.677 -8.792 1.00 0.00 ATOM 512 CA SER 71 2.197 16.425 -7.820 1.00 0.00 ATOM 513 CB SER 71 1.209 17.585 -7.781 1.00 0.00 ATOM 514 OG SER 71 0.204 17.333 -6.800 1.00 0.00 ATOM 515 O SER 71 1.187 14.806 -9.297 1.00 0.00 ATOM 516 C SER 71 1.472 15.124 -8.150 1.00 0.00 ATOM 517 N THR 72 1.195 14.384 -7.084 1.00 0.00 ATOM 518 CA THR 72 0.425 13.129 -7.227 1.00 0.00 ATOM 519 CB THR 72 1.067 11.968 -6.474 1.00 0.00 ATOM 520 CG2 THR 72 2.427 11.638 -7.079 1.00 0.00 ATOM 521 OG1 THR 72 1.137 12.289 -5.079 1.00 0.00 ATOM 522 O THR 72 -1.728 12.267 -6.545 1.00 0.00 ATOM 523 C THR 72 -1.029 13.258 -6.780 1.00 0.00 ATOM 524 N GLU 73 -1.479 14.505 -6.680 1.00 0.00 ATOM 525 CA GLU 73 -2.859 14.783 -6.313 1.00 0.00 ATOM 526 CB GLU 73 -3.041 16.263 -6.051 1.00 0.00 ATOM 527 CG GLU 73 -4.392 16.534 -5.396 1.00 0.00 ATOM 528 CD GLU 73 -4.568 18.002 -5.052 1.00 0.00 ATOM 529 OE1 GLU 73 -3.645 18.811 -5.312 1.00 0.00 ATOM 530 OE2 GLU 73 -5.655 18.279 -4.485 1.00 0.00 ATOM 531 O GLU 73 -3.668 14.534 -8.569 1.00 0.00 ATOM 532 C GLU 73 -3.820 14.275 -7.379 1.00 0.00 ATOM 533 N GLY 74 -4.703 13.416 -6.902 1.00 0.00 ATOM 534 CA GLY 74 -5.681 12.760 -7.775 1.00 0.00 ATOM 535 O GLY 74 -5.750 11.172 -9.520 1.00 0.00 ATOM 536 C GLY 74 -5.107 11.652 -8.613 1.00 0.00 ATOM 537 N MET 75 -3.909 11.224 -8.316 1.00 0.00 ATOM 538 CA MET 75 -3.306 10.074 -8.978 1.00 0.00 ATOM 539 CB MET 75 -1.792 10.036 -8.736 1.00 0.00 ATOM 540 CG MET 75 -1.062 11.194 -9.393 1.00 0.00 ATOM 541 SD MET 75 -1.081 11.228 -11.206 1.00 0.00 ATOM 542 CE MET 75 -2.329 12.461 -11.365 1.00 0.00 ATOM 543 O MET 75 -4.217 8.621 -7.296 1.00 0.00 ATOM 544 C MET 75 -3.897 8.768 -8.470 1.00 0.00 ATOM 545 N THR 76 -4.020 7.848 -9.396 1.00 0.00 ATOM 546 CA THR 76 -4.407 6.469 -9.033 1.00 0.00 ATOM 547 CB THR 76 -4.900 5.672 -10.253 1.00 0.00 ATOM 548 CG2 THR 76 -6.122 6.339 -10.898 1.00 0.00 ATOM 549 OG1 THR 76 -3.843 5.497 -11.194 1.00 0.00 ATOM 550 O THR 76 -2.075 6.277 -8.454 1.00 0.00 ATOM 551 C THR 76 -3.205 5.791 -8.369 1.00 0.00 ATOM 552 N HIS 77 -3.448 4.671 -7.686 1.00 0.00 ATOM 553 CA HIS 77 -2.354 3.884 -7.076 1.00 0.00 ATOM 554 CB HIS 77 -2.892 2.614 -6.429 1.00 0.00 ATOM 555 CG HIS 77 -1.758 1.704 -5.955 1.00 0.00 ATOM 556 CD2 HIS 77 -1.349 1.513 -4.708 1.00 0.00 ATOM 557 ND1 HIS 77 -1.065 0.892 -6.757 1.00 0.00 ATOM 558 CE1 HIS 77 -0.288 0.139 -5.994 1.00 0.00 ATOM 559 NE2 HIS 77 -0.455 0.534 -4.727 1.00 0.00 ATOM 560 O HIS 77 -0.076 3.667 -7.873 1.00 0.00 ATOM 561 C HIS 77 -1.277 3.501 -8.106 1.00 0.00 ATOM 562 N THR 78 -1.734 3.031 -9.259 1.00 0.00 ATOM 563 CA THR 78 -0.831 2.600 -10.347 1.00 0.00 ATOM 564 CB THR 78 -1.567 1.999 -11.539 1.00 0.00 ATOM 565 CG2 THR 78 -0.652 1.539 -12.679 1.00 0.00 ATOM 566 OG1 THR 78 -2.283 0.868 -11.074 1.00 0.00 ATOM 567 O THR 78 1.225 3.583 -11.085 1.00 0.00 ATOM 568 C THR 78 0.034 3.748 -10.851 1.00 0.00 ATOM 569 N GLN 79 -0.636 4.871 -11.080 1.00 0.00 ATOM 570 CA GLN 79 0.060 6.074 -11.571 1.00 0.00 ATOM 571 CB GLN 79 -0.928 7.196 -11.816 1.00 0.00 ATOM 572 CG GLN 79 -1.973 6.838 -12.859 1.00 0.00 ATOM 573 CD GLN 79 -3.056 7.893 -12.991 1.00 0.00 ATOM 574 OE1 GLN 79 -3.519 8.450 -11.997 1.00 0.00 ATOM 575 NE2 GLN 79 -3.475 8.161 -14.222 1.00 0.00 ATOM 576 O GLN 79 2.244 6.876 -10.955 1.00 0.00 ATOM 577 C GLN 79 1.140 6.512 -10.568 1.00 0.00 ATOM 578 N ALA 80 0.814 6.476 -9.266 1.00 0.00 ATOM 579 CA ALA 80 1.756 6.883 -8.220 1.00 0.00 ATOM 580 CB ALA 80 1.070 6.878 -6.871 1.00 0.00 ATOM 581 O ALA 80 4.094 6.407 -8.007 1.00 0.00 ATOM 582 C ALA 80 2.967 5.957 -8.200 1.00 0.00 ATOM 583 N VAL 81 2.741 4.634 -8.330 1.00 0.00 ATOM 584 CA VAL 81 3.832 3.669 -8.324 1.00 0.00 ATOM 585 CB VAL 81 3.252 2.246 -8.439 1.00 0.00 ATOM 586 CG1 VAL 81 4.326 1.179 -8.597 1.00 0.00 ATOM 587 CG2 VAL 81 2.525 1.859 -7.158 1.00 0.00 ATOM 588 O VAL 81 6.023 4.005 -9.283 1.00 0.00 ATOM 589 C VAL 81 4.806 3.954 -9.476 1.00 0.00 ATOM 590 N ASN 82 4.237 4.160 -10.671 1.00 0.00 ATOM 591 CA ASN 82 5.073 4.461 -11.834 1.00 0.00 ATOM 592 CB ASN 82 4.273 4.574 -13.129 1.00 0.00 ATOM 593 CG ASN 82 3.808 3.198 -13.554 1.00 0.00 ATOM 594 ND2 ASN 82 2.857 3.212 -14.443 1.00 0.00 ATOM 595 OD1 ASN 82 4.322 2.159 -13.161 1.00 0.00 ATOM 596 O ASN 82 7.026 5.773 -12.007 1.00 0.00 ATOM 597 C ASN 82 5.854 5.744 -11.685 1.00 0.00 ATOM 598 N LEU 83 5.240 6.720 -11.032 1.00 0.00 ATOM 599 CA LEU 83 5.917 8.003 -10.771 1.00 0.00 ATOM 600 CB LEU 83 4.942 9.009 -10.171 1.00 0.00 ATOM 601 CG LEU 83 3.832 9.491 -11.104 1.00 0.00 ATOM 602 CD1 LEU 83 2.825 10.312 -10.303 1.00 0.00 ATOM 603 CD2 LEU 83 4.407 10.338 -12.230 1.00 0.00 ATOM 604 O LEU 83 8.226 8.215 -10.161 1.00 0.00 ATOM 605 C LEU 83 7.113 7.819 -9.822 1.00 0.00 ATOM 606 N LEU 84 6.891 7.056 -8.754 1.00 0.00 ATOM 607 CA LEU 84 7.977 6.761 -7.814 1.00 0.00 ATOM 608 CB LEU 84 7.416 5.982 -6.620 1.00 0.00 ATOM 609 CG LEU 84 8.429 5.732 -5.497 1.00 0.00 ATOM 610 CD1 LEU 84 7.744 5.216 -4.239 1.00 0.00 ATOM 611 CD2 LEU 84 9.404 4.633 -5.891 1.00 0.00 ATOM 612 O LEU 84 10.282 6.286 -8.329 1.00 0.00 ATOM 613 C LEU 84 9.103 5.962 -8.464 1.00 0.00 ATOM 614 N LYS 85 8.746 4.843 -9.129 1.00 0.00 ATOM 615 CA LYS 85 9.696 3.946 -9.769 1.00 0.00 ATOM 616 CB LYS 85 8.991 2.720 -10.359 1.00 0.00 ATOM 617 CG LYS 85 9.965 1.652 -10.866 1.00 0.00 ATOM 618 CD LYS 85 9.210 0.397 -11.282 1.00 0.00 ATOM 619 CE LYS 85 10.163 -0.575 -11.971 1.00 0.00 ATOM 620 NZ LYS 85 9.432 -1.756 -12.438 1.00 0.00 ATOM 621 O LYS 85 11.676 4.378 -11.031 1.00 0.00 ATOM 622 C LYS 85 10.470 4.603 -10.908 1.00 0.00 ATOM 623 N ASN 86 9.719 5.378 -11.691 1.00 0.00 ATOM 624 CA ASN 86 10.196 6.022 -12.906 1.00 0.00 ATOM 625 CB ASN 86 9.060 6.637 -13.714 1.00 0.00 ATOM 626 CG ASN 86 8.350 5.549 -14.515 1.00 0.00 ATOM 627 ND2 ASN 86 7.029 5.653 -14.607 1.00 0.00 ATOM 628 OD1 ASN 86 9.007 4.649 -15.046 1.00 0.00 ATOM 629 O ASN 86 12.169 7.249 -13.417 1.00 0.00 ATOM 630 C ASN 86 11.194 7.155 -12.669 1.00 0.00 ATOM 631 N ALA 87 10.922 7.969 -11.652 1.00 0.00 ATOM 632 CA ALA 87 11.824 9.069 -11.297 1.00 0.00 ATOM 633 CB ALA 87 11.276 9.930 -10.157 1.00 0.00 ATOM 634 O ALA 87 13.332 7.728 -9.940 1.00 0.00 ATOM 635 C ALA 87 13.187 8.509 -10.883 1.00 0.00 ATOM 636 N SER 88 14.142 8.756 -11.769 1.00 0.00 ATOM 637 CA SER 88 15.517 8.287 -11.571 1.00 0.00 ATOM 638 CB SER 88 16.106 7.802 -12.898 1.00 0.00 ATOM 639 OG SER 88 16.205 8.821 -13.882 1.00 0.00 ATOM 640 O SER 88 15.991 10.531 -10.834 1.00 0.00 ATOM 641 C SER 88 16.382 9.370 -10.922 1.00 0.00 ATOM 642 N GLY 89 17.531 8.946 -10.401 1.00 0.00 ATOM 643 CA GLY 89 18.423 9.853 -9.656 1.00 0.00 ATOM 644 O GLY 89 16.956 9.497 -7.778 1.00 0.00 ATOM 645 C GLY 89 17.785 10.232 -8.314 1.00 0.00 ATOM 646 N SER 90 18.168 11.382 -7.792 1.00 0.00 ATOM 647 CA SER 90 17.646 11.846 -6.500 1.00 0.00 ATOM 648 CB SER 90 18.418 13.039 -5.983 1.00 0.00 ATOM 649 OG SER 90 19.775 12.753 -5.704 1.00 0.00 ATOM 650 O SER 90 15.681 12.822 -7.579 1.00 0.00 ATOM 651 C SER 90 16.158 12.194 -6.637 1.00 0.00 ATOM 652 N ILE 91 15.451 11.611 -5.680 1.00 0.00 ATOM 653 CA ILE 91 14.011 11.793 -5.542 1.00 0.00 ATOM 654 CB ILE 91 13.244 10.442 -5.464 1.00 0.00 ATOM 655 CG1 ILE 91 13.540 9.573 -6.689 1.00 0.00 ATOM 656 CG2 ILE 91 11.700 10.695 -5.392 1.00 0.00 ATOM 657 CD1 ILE 91 12.923 8.164 -6.617 1.00 0.00 ATOM 658 O ILE 91 14.098 12.253 -3.190 1.00 0.00 ATOM 659 C ILE 91 13.773 12.653 -4.310 1.00 0.00 ATOM 660 N GLU 92 12.975 13.666 -4.575 1.00 0.00 ATOM 661 CA GLU 92 12.484 14.533 -3.506 1.00 0.00 ATOM 662 CB GLU 92 12.765 15.980 -3.811 1.00 0.00 ATOM 663 CG GLU 92 14.267 16.233 -3.885 1.00 0.00 ATOM 664 CD GLU 92 14.507 17.726 -4.098 1.00 0.00 ATOM 665 OE1 GLU 92 13.566 18.527 -4.277 1.00 0.00 ATOM 666 OE2 GLU 92 15.663 18.075 -3.908 1.00 0.00 ATOM 667 O GLU 92 10.219 14.455 -4.313 1.00 0.00 ATOM 668 C GLU 92 10.989 14.340 -3.355 1.00 0.00 ATOM 669 N MET 93 10.657 13.804 -2.201 1.00 0.00 ATOM 670 CA MET 93 9.244 13.623 -1.829 1.00 0.00 ATOM 671 CB MET 93 8.957 12.236 -1.279 1.00 0.00 ATOM 672 CG MET 93 9.005 11.168 -2.376 1.00 0.00 ATOM 673 SD MET 93 8.446 9.559 -1.729 1.00 0.00 ATOM 674 CE MET 93 8.636 8.589 -3.213 1.00 0.00 ATOM 675 O MET 93 9.477 14.790 0.264 1.00 0.00 ATOM 676 C MET 93 8.853 14.646 -0.789 1.00 0.00 ATOM 677 N GLN 94 7.754 15.306 -1.111 1.00 0.00 ATOM 678 CA GLN 94 7.124 16.206 -0.137 1.00 0.00 ATOM 679 CB GLN 94 6.677 17.504 -0.777 1.00 0.00 ATOM 680 CG GLN 94 7.869 18.316 -1.293 1.00 0.00 ATOM 681 CD GLN 94 7.374 19.554 -2.023 1.00 0.00 ATOM 682 OE1 GLN 94 6.205 19.899 -2.112 1.00 0.00 ATOM 683 NE2 GLN 94 8.274 20.228 -2.677 1.00 0.00 ATOM 684 O GLN 94 5.115 14.881 -0.250 1.00 0.00 ATOM 685 C GLN 94 5.941 15.481 0.461 1.00 0.00 ATOM 686 N VAL 95 6.072 15.315 1.761 1.00 0.00 ATOM 687 CA VAL 95 5.090 14.536 2.516 1.00 0.00 ATOM 688 CB VAL 95 5.688 13.263 3.165 1.00 0.00 ATOM 689 CG1 VAL 95 6.449 12.401 2.161 1.00 0.00 ATOM 690 CG2 VAL 95 6.585 13.543 4.365 1.00 0.00 ATOM 691 O VAL 95 4.922 16.456 3.973 1.00 0.00 ATOM 692 C VAL 95 4.396 15.436 3.530 1.00 0.00 ATOM 693 N VAL 96 3.164 15.060 3.795 1.00 0.00 ATOM 694 CA VAL 96 2.426 15.632 4.922 1.00 0.00 ATOM 695 CB VAL 96 1.066 16.176 4.520 1.00 0.00 ATOM 696 CG1 VAL 96 0.443 16.834 5.741 1.00 0.00 ATOM 697 CG2 VAL 96 1.154 17.238 3.423 1.00 0.00 ATOM 698 O VAL 96 1.763 13.469 5.652 1.00 0.00 ATOM 699 C VAL 96 2.274 14.541 5.959 1.00 0.00 ATOM 700 N ALA 97 2.907 14.730 7.101 1.00 0.00 ATOM 701 CA ALA 97 2.828 13.737 8.168 1.00 0.00 ATOM 702 CB ALA 97 4.203 13.469 8.763 1.00 0.00 ATOM 703 O ALA 97 1.909 15.444 9.529 1.00 0.00 ATOM 704 C ALA 97 1.823 14.256 9.172 1.00 0.00 ATOM 705 N GLY 98 0.749 13.486 9.422 1.00 0.00 ATOM 706 CA GLY 98 -0.201 13.839 10.454 1.00 0.00 ATOM 707 O GLY 98 0.860 12.213 11.872 1.00 0.00 ATOM 708 C GLY 98 0.255 13.298 11.775 1.00 0.00 ATOM 709 N GLY 99 -0.057 14.057 12.856 1.00 0.00 ATOM 710 CA GLY 99 0.273 13.670 14.231 1.00 0.00 ATOM 711 O GLY 99 0.100 11.444 15.147 1.00 0.00 ATOM 712 C GLY 99 -0.472 12.394 14.622 1.00 0.00 ATOM 713 N ASP 100 -1.701 12.388 14.152 1.00 0.00 ATOM 714 CA ASP 100 -2.648 11.303 14.392 1.00 0.00 ATOM 715 CB ASP 100 -3.759 11.788 15.325 1.00 0.00 ATOM 716 CG ASP 100 -4.716 10.675 15.769 1.00 0.00 ATOM 717 OD1 ASP 100 -4.787 9.628 15.082 1.00 0.00 ATOM 718 OD2 ASP 100 -5.419 10.911 16.764 1.00 0.00 ATOM 719 O ASP 100 -3.924 11.646 12.368 1.00 0.00 ATOM 720 C ASP 100 -3.282 10.865 13.070 1.00 0.00 ATOM 721 N VAL 101 -2.972 9.642 12.677 1.00 0.00 ATOM 722 CA VAL 101 -3.625 9.049 11.508 1.00 0.00 ATOM 723 CB VAL 101 -2.766 7.899 10.931 1.00 0.00 ATOM 724 CG1 VAL 101 -3.503 7.235 9.770 1.00 0.00 ATOM 725 CG2 VAL 101 -1.429 8.456 10.412 1.00 0.00 ATOM 726 O VAL 101 -5.124 7.662 12.773 1.00 0.00 ATOM 727 C VAL 101 -5.016 8.529 11.915 1.00 0.00 ATOM 728 N SER 102 -6.002 8.913 11.118 1.00 0.00 ATOM 729 CA SER 102 -7.394 8.487 11.345 1.00 0.00 ATOM 730 CB SER 102 -8.271 9.709 11.636 1.00 0.00 ATOM 731 OG SER 102 -8.378 10.546 10.482 1.00 0.00 ATOM 732 O SER 102 -7.494 7.732 9.058 1.00 0.00 ATOM 733 C SER 102 -8.052 7.784 10.160 1.00 0.00 ATOM 734 N GLU 103 -9.247 7.155 10.420 1.00 0.00 ATOM 735 CA GLU 103 -9.908 6.379 9.365 1.00 0.00 ATOM 736 CB GLU 103 -11.299 6.057 9.941 1.00 0.00 ATOM 737 CG GLU 103 -11.644 6.900 11.189 1.00 0.00 ATOM 738 CD GLU 103 -13.132 6.989 11.478 1.00 0.00 ATOM 739 OE1 GLU 103 -13.857 7.551 10.630 1.00 0.00 ATOM 740 OE2 GLU 103 -13.538 6.432 12.508 1.00 0.00 ATOM 741 O GLU 103 -9.952 6.921 7.036 1.00 0.00 ATOM 742 C GLU 103 -10.198 7.281 8.181 1.00 0.00 ATOM 743 N THR 104 -10.709 8.470 8.444 1.00 0.00 ATOM 744 CA THR 104 -11.053 9.414 7.398 1.00 0.00 ATOM 745 CB THR 104 -11.822 10.567 8.028 1.00 0.00 ATOM 746 CG2 THR 104 -12.204 11.637 7.017 1.00 0.00 ATOM 747 OG1 THR 104 -13.011 10.054 8.620 1.00 0.00 ATOM 748 O THR 104 -9.808 10.022 5.434 1.00 0.00 ATOM 749 C THR 104 -9.807 9.911 6.665 1.00 0.00 ATOM 750 N SER 105 -8.798 10.257 7.457 1.00 0.00 ATOM 751 CA SER 105 -7.537 10.752 6.903 1.00 0.00 ATOM 752 CB SER 105 -6.527 11.131 7.963 1.00 0.00 ATOM 753 OG SER 105 -7.010 12.339 8.556 1.00 0.00 ATOM 754 O SER 105 -6.417 10.186 4.935 1.00 0.00 ATOM 755 C SER 105 -6.869 9.744 5.983 1.00 0.00 ATOM 756 N VAL 106 -6.804 8.487 6.414 1.00 0.00 ATOM 757 CA VAL 106 -6.238 7.417 5.570 1.00 0.00 ATOM 758 CB VAL 106 -6.077 6.086 6.321 1.00 0.00 ATOM 759 CG1 VAL 106 -5.486 4.900 5.554 1.00 0.00 ATOM 760 CG2 VAL 106 -4.986 6.378 7.305 1.00 0.00 ATOM 761 O VAL 106 -8.018 8.074 4.115 1.00 0.00 ATOM 762 C VAL 106 -7.037 7.297 4.263 1.00 0.00 TER END