USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 155 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ASP N :NH3+ -172:sc= 0 (180deg=-0.0465) USER MOD Single : A 4 HIS : no HD1:sc= -0.491 X(o=-0.49,f=-0.3) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= -1.01 K(o=-1,f=-0.14) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.205 K(o=-0.21,f=-1.3) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot -102:sc= 0.408 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -17.087 6.060 2.855 1.00 0.00 N ATOM 2 CA ASP A 1 -16.518 6.327 4.165 1.00 0.00 C ATOM 3 C ASP A 1 -15.206 5.555 4.315 1.00 0.00 C ATOM 4 O ASP A 1 -14.189 6.122 4.710 1.00 0.00 O ATOM 5 CB ASP A 1 -17.463 5.874 5.279 1.00 0.00 C ATOM 6 CG ASP A 1 -18.134 7.007 6.058 1.00 0.00 C ATOM 7 OD1 ASP A 1 -17.522 8.052 6.321 1.00 0.00 O ATOM 8 OD2 ASP A 1 -19.357 6.781 6.405 1.00 0.00 O ATOM 0 H1 ASP A 1 -17.903 6.685 2.697 1.00 0.00 H new ATOM 0 H2 ASP A 1 -16.370 6.236 2.123 1.00 0.00 H new ATOM 0 H3 ASP A 1 -17.395 5.068 2.806 1.00 0.00 H new ATOM 0 HA ASP A 1 -16.352 7.401 4.247 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -18.238 5.244 4.843 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -16.904 5.253 5.979 1.00 0.00 H new ATOM 14 N ALA A 2 -15.272 4.271 3.990 1.00 0.00 N ATOM 15 CA ALA A 2 -14.103 3.415 4.084 1.00 0.00 C ATOM 16 C ALA A 2 -13.349 3.441 2.752 1.00 0.00 C ATOM 17 O ALA A 2 -12.256 2.887 2.642 1.00 0.00 O ATOM 18 CB ALA A 2 -14.534 2.003 4.482 1.00 0.00 C ATOM 0 H ALA A 2 -16.117 3.804 3.661 1.00 0.00 H new ATOM 0 HA ALA A 2 -13.423 3.777 4.855 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -13.656 1.361 4.552 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -15.038 2.035 5.448 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -15.215 1.605 3.730 1.00 0.00 H new ATOM 24 N GLY A 3 -13.962 4.092 1.774 1.00 0.00 N ATOM 25 CA GLY A 3 -13.364 4.197 0.455 1.00 0.00 C ATOM 26 C GLY A 3 -12.178 5.164 0.466 1.00 0.00 C ATOM 27 O GLY A 3 -11.540 5.382 -0.562 1.00 0.00 O ATOM 0 H GLY A 3 -14.867 4.552 1.869 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -13.033 3.213 0.123 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -14.111 4.540 -0.261 1.00 0.00 H new ATOM 31 N HIS A 4 -11.918 5.718 1.642 1.00 0.00 N ATOM 32 CA HIS A 4 -10.821 6.656 1.802 1.00 0.00 C ATOM 33 C HIS A 4 -9.505 5.888 1.938 1.00 0.00 C ATOM 34 O HIS A 4 -8.428 6.467 1.807 1.00 0.00 O ATOM 35 CB HIS A 4 -11.081 7.601 2.977 1.00 0.00 C ATOM 36 CG HIS A 4 -10.867 9.059 2.651 1.00 0.00 C ATOM 37 ND1 HIS A 4 -10.783 10.040 3.624 1.00 0.00 N ATOM 38 CD2 HIS A 4 -10.718 9.693 1.452 1.00 0.00 C ATOM 39 CE1 HIS A 4 -10.594 11.207 3.026 1.00 0.00 C ATOM 40 NE2 HIS A 4 -10.555 10.990 1.679 1.00 0.00 N ATOM 0 H HIS A 4 -12.449 5.534 2.493 1.00 0.00 H new ATOM 0 HA HIS A 4 -10.744 7.286 0.916 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -12.106 7.463 3.321 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -10.427 7.324 3.804 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -10.731 9.219 0.482 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -10.489 12.163 3.518 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -10.422 11.706 0.965 1.00 0.00 H new ATOM 48 N GLY A 5 -9.636 4.596 2.197 1.00 0.00 N ATOM 49 CA GLY A 5 -8.469 3.742 2.352 1.00 0.00 C ATOM 50 C GLY A 5 -7.920 3.312 0.990 1.00 0.00 C ATOM 51 O GLY A 5 -6.778 2.865 0.890 1.00 0.00 O ATOM 0 H GLY A 5 -10.531 4.119 2.304 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -7.697 4.273 2.908 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -8.734 2.861 2.936 1.00 0.00 H new ATOM 55 N GLN A 6 -8.759 3.460 -0.024 1.00 0.00 N ATOM 56 CA GLN A 6 -8.372 3.093 -1.375 1.00 0.00 C ATOM 57 C GLN A 6 -7.178 3.933 -1.833 1.00 0.00 C ATOM 58 O GLN A 6 -6.473 3.559 -2.770 1.00 0.00 O ATOM 59 CB GLN A 6 -9.548 3.241 -2.343 1.00 0.00 C ATOM 60 CG GLN A 6 -9.820 1.928 -3.079 1.00 0.00 C ATOM 61 CD GLN A 6 -10.928 2.103 -4.122 1.00 0.00 C ATOM 62 OE1 GLN A 6 -10.681 2.257 -5.307 1.00 0.00 O ATOM 63 NE2 GLN A 6 -12.157 2.073 -3.616 1.00 0.00 N ATOM 0 H GLN A 6 -9.706 3.829 0.063 1.00 0.00 H new ATOM 0 HA GLN A 6 -8.075 2.044 -1.373 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -10.439 3.546 -1.794 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -9.333 4.029 -3.065 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -8.908 1.584 -3.567 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -10.108 1.158 -2.363 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -12.293 1.940 -2.614 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -12.964 2.183 -4.230 1.00 0.00 H new ATOM 72 N ILE A 7 -6.986 5.053 -1.150 1.00 0.00 N ATOM 73 CA ILE A 7 -5.890 5.948 -1.474 1.00 0.00 C ATOM 74 C ILE A 7 -4.600 5.416 -0.848 1.00 0.00 C ATOM 75 O ILE A 7 -3.505 5.834 -1.222 1.00 0.00 O ATOM 76 CB ILE A 7 -6.229 7.382 -1.061 1.00 0.00 C ATOM 77 CG1 ILE A 7 -7.416 7.917 -1.864 1.00 0.00 C ATOM 78 CG2 ILE A 7 -5.003 8.291 -1.177 1.00 0.00 C ATOM 79 CD1 ILE A 7 -8.281 8.846 -1.008 1.00 0.00 C ATOM 0 H ILE A 7 -7.572 5.360 -0.374 1.00 0.00 H new ATOM 0 HA ILE A 7 -5.731 5.981 -2.552 1.00 0.00 H new ATOM 0 HB ILE A 7 -6.526 7.374 -0.012 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -7.054 8.455 -2.740 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -8.019 7.085 -2.228 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -5.272 9.304 -0.878 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -4.211 7.918 -0.527 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.652 8.299 -2.209 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -9.118 9.213 -1.602 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -8.660 8.298 -0.146 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -7.681 9.689 -0.666 1.00 0.00 H new ATOM 91 N SER A 8 -4.771 4.502 0.096 1.00 0.00 N ATOM 92 CA SER A 8 -3.634 3.909 0.779 1.00 0.00 C ATOM 93 C SER A 8 -3.087 2.736 -0.038 1.00 0.00 C ATOM 94 O SER A 8 -2.233 1.990 0.438 1.00 0.00 O ATOM 95 CB SER A 8 -4.017 3.444 2.185 1.00 0.00 C ATOM 96 OG SER A 8 -3.387 4.225 3.197 1.00 0.00 O ATOM 0 H SER A 8 -5.680 4.158 0.404 1.00 0.00 H new ATOM 0 HA SER A 8 -2.859 4.669 0.876 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.099 3.502 2.304 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.738 2.398 2.309 1.00 0.00 H new ATOM 0 HG SER A 8 -3.659 3.897 4.080 1.00 0.00 H new ATOM 102 N HIS A 9 -3.604 2.609 -1.251 1.00 0.00 N ATOM 103 CA HIS A 9 -3.179 1.540 -2.137 1.00 0.00 C ATOM 104 C HIS A 9 -1.767 1.832 -2.653 1.00 0.00 C ATOM 105 O HIS A 9 -1.068 0.926 -3.103 1.00 0.00 O ATOM 106 CB HIS A 9 -4.191 1.334 -3.265 1.00 0.00 C ATOM 107 CG HIS A 9 -3.869 2.099 -4.527 1.00 0.00 C ATOM 108 ND1 HIS A 9 -3.921 1.526 -5.785 1.00 0.00 N ATOM 109 CD2 HIS A 9 -3.494 3.397 -4.710 1.00 0.00 C ATOM 110 CE1 HIS A 9 -3.589 2.446 -6.678 1.00 0.00 C ATOM 111 NE2 HIS A 9 -3.324 3.606 -6.009 1.00 0.00 N ATOM 0 H HIS A 9 -4.314 3.229 -1.641 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.141 0.600 -1.586 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -4.246 0.271 -3.501 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -5.178 1.633 -2.913 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -3.358 4.131 -3.929 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -3.537 2.304 -7.747 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -3.042 4.488 -6.437 1.00 0.00 H new ATOM 119 N LYS A 10 -1.393 3.100 -2.571 1.00 0.00 N ATOM 120 CA LYS A 10 -0.079 3.523 -3.024 1.00 0.00 C ATOM 121 C LYS A 10 0.964 3.152 -1.967 1.00 0.00 C ATOM 122 O LYS A 10 2.153 3.066 -2.267 1.00 0.00 O ATOM 123 CB LYS A 10 -0.088 5.009 -3.384 1.00 0.00 C ATOM 124 CG LYS A 10 0.835 5.293 -4.570 1.00 0.00 C ATOM 125 CD LYS A 10 0.093 6.049 -5.675 1.00 0.00 C ATOM 126 CE LYS A 10 1.000 6.283 -6.883 1.00 0.00 C ATOM 127 NZ LYS A 10 0.280 7.038 -7.934 1.00 0.00 N ATOM 0 H LYS A 10 -1.977 3.848 -2.198 1.00 0.00 H new ATOM 0 HA LYS A 10 0.194 2.999 -3.940 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.104 5.322 -3.626 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.230 5.597 -2.523 1.00 0.00 H new ATOM 0 HG2 LYS A 10 1.692 5.878 -4.236 1.00 0.00 H new ATOM 0 HG3 LYS A 10 1.224 4.355 -4.965 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.787 5.482 -5.981 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.261 7.006 -5.291 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.889 6.834 -6.576 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.339 5.327 -7.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.911 7.188 -8.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.555 6.498 -8.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.022 7.958 -7.555 1.00 0.00 H new ATOM 140 N ARG A 11 0.480 2.945 -0.752 1.00 0.00 N ATOM 141 CA ARG A 11 1.354 2.586 0.351 1.00 0.00 C ATOM 142 C ARG A 11 1.663 1.088 0.319 1.00 0.00 C ATOM 143 O ARG A 11 2.310 0.564 1.224 1.00 0.00 O ATOM 144 CB ARG A 11 0.717 2.938 1.698 1.00 0.00 C ATOM 145 CG ARG A 11 1.025 4.386 2.087 1.00 0.00 C ATOM 146 CD ARG A 11 0.139 5.363 1.312 1.00 0.00 C ATOM 147 NE ARG A 11 -0.556 6.272 2.250 1.00 0.00 N ATOM 148 CZ ARG A 11 -1.346 7.297 1.866 1.00 0.00 C ATOM 149 NH1 ARG A 11 -1.548 7.552 0.557 1.00 0.00 N ATOM 150 NH2 ARG A 11 -1.917 8.045 2.792 1.00 0.00 N ATOM 0 H ARG A 11 -0.507 3.019 -0.507 1.00 0.00 H new ATOM 0 HA ARG A 11 2.277 3.154 0.238 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.362 2.794 1.643 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.090 2.263 2.468 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.869 4.519 3.158 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.074 4.604 1.888 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.745 5.941 0.615 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.591 4.812 0.719 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.430 6.114 3.250 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.102 6.968 -0.151 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.146 8.328 0.275 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.758 7.844 3.779 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.517 8.824 2.520 1.00 0.00 H new ATOM 163 N HIS A 12 1.188 0.441 -0.735 1.00 0.00 N ATOM 164 CA HIS A 12 1.405 -0.987 -0.898 1.00 0.00 C ATOM 165 C HIS A 12 2.763 -1.226 -1.561 1.00 0.00 C ATOM 166 O HIS A 12 3.265 -2.349 -1.567 1.00 0.00 O ATOM 167 CB HIS A 12 0.248 -1.628 -1.667 1.00 0.00 C ATOM 168 CG HIS A 12 -1.043 -1.699 -0.887 1.00 0.00 C ATOM 169 ND1 HIS A 12 -1.391 -0.766 0.073 1.00 0.00 N ATOM 170 CD2 HIS A 12 -2.065 -2.602 -0.935 1.00 0.00 C ATOM 171 CE1 HIS A 12 -2.571 -1.102 0.574 1.00 0.00 C ATOM 172 NE2 HIS A 12 -2.987 -2.239 -0.052 1.00 0.00 N ATOM 0 H HIS A 12 0.653 0.879 -1.485 1.00 0.00 H new ATOM 0 HA HIS A 12 1.426 -1.470 0.079 1.00 0.00 H new ATOM 0 HB2 HIS A 12 0.077 -1.063 -2.583 1.00 0.00 H new ATOM 0 HB3 HIS A 12 0.537 -2.636 -1.964 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -2.115 -3.465 -1.582 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -3.109 -0.568 1.344 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -3.863 -2.730 0.128 1.00 0.00 H new ATOM 180 N LYS A 13 3.318 -0.153 -2.105 1.00 0.00 N ATOM 181 CA LYS A 13 4.608 -0.232 -2.768 1.00 0.00 C ATOM 182 C LYS A 13 5.685 -0.585 -1.741 1.00 0.00 C ATOM 183 O LYS A 13 6.733 -1.123 -2.095 1.00 0.00 O ATOM 184 CB LYS A 13 4.893 1.058 -3.540 1.00 0.00 C ATOM 185 CG LYS A 13 5.211 2.210 -2.584 1.00 0.00 C ATOM 186 CD LYS A 13 5.883 3.368 -3.326 1.00 0.00 C ATOM 187 CE LYS A 13 6.206 4.517 -2.369 1.00 0.00 C ATOM 188 NZ LYS A 13 7.634 4.892 -2.473 1.00 0.00 N ATOM 0 H LYS A 13 2.897 0.776 -2.100 1.00 0.00 H new ATOM 0 HA LYS A 13 4.605 -1.028 -3.512 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.731 0.902 -4.219 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.030 1.317 -4.153 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.293 2.560 -2.112 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.865 1.856 -1.787 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.799 3.017 -3.802 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.228 3.725 -4.121 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.580 5.378 -2.601 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.975 4.222 -1.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.836 5.673 -1.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 8.227 4.073 -2.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 7.844 5.194 -3.446 1.00 0.00 H new ATOM 201 N THR A 14 5.390 -0.268 -0.489 1.00 0.00 N ATOM 202 CA THR A 14 6.320 -0.545 0.592 1.00 0.00 C ATOM 203 C THR A 14 6.321 -2.039 0.925 1.00 0.00 C ATOM 204 O THR A 14 7.298 -2.558 1.462 1.00 0.00 O ATOM 205 CB THR A 14 5.942 0.342 1.780 1.00 0.00 C ATOM 206 OG1 THR A 14 4.548 0.106 1.960 1.00 0.00 O ATOM 207 CG2 THR A 14 6.027 1.834 1.448 1.00 0.00 C ATOM 0 H THR A 14 4.520 0.178 -0.199 1.00 0.00 H new ATOM 0 HA THR A 14 7.344 -0.308 0.303 1.00 0.00 H new ATOM 0 HB THR A 14 6.598 0.119 2.622 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.038 0.852 1.580 1.00 0.00 H new ATOM 0 HG21 THR A 14 5.749 2.418 2.325 1.00 0.00 H new ATOM 0 HG22 THR A 14 7.046 2.084 1.154 1.00 0.00 H new ATOM 0 HG23 THR A 14 5.346 2.064 0.628 1.00 0.00 H new ATOM 215 N ASP A 15 5.214 -2.687 0.594 1.00 0.00 N ATOM 216 CA ASP A 15 5.075 -4.110 0.850 1.00 0.00 C ATOM 217 C ASP A 15 5.909 -4.892 -0.166 1.00 0.00 C ATOM 218 O ASP A 15 6.368 -5.996 0.120 1.00 0.00 O ATOM 219 CB ASP A 15 3.618 -4.556 0.709 1.00 0.00 C ATOM 220 CG ASP A 15 2.725 -4.233 1.910 1.00 0.00 C ATOM 221 OD1 ASP A 15 3.065 -4.543 3.061 1.00 0.00 O ATOM 222 OD2 ASP A 15 1.621 -3.631 1.620 1.00 0.00 O ATOM 0 H ASP A 15 4.405 -2.252 0.151 1.00 0.00 H new ATOM 0 HA ASP A 15 5.415 -4.303 1.868 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.194 -4.085 -0.178 1.00 0.00 H new ATOM 0 HB3 ASP A 15 3.598 -5.632 0.539 1.00 0.00 H new ATOM 228 N SER A 16 6.080 -4.287 -1.332 1.00 0.00 N ATOM 229 CA SER A 16 6.851 -4.912 -2.394 1.00 0.00 C ATOM 230 C SER A 16 8.345 -4.826 -2.076 1.00 0.00 C ATOM 231 O SER A 16 9.139 -5.610 -2.593 1.00 0.00 O ATOM 232 CB SER A 16 6.558 -4.259 -3.746 1.00 0.00 C ATOM 233 OG SER A 16 5.781 -5.105 -4.590 1.00 0.00 O ATOM 0 H SER A 16 5.698 -3.370 -1.565 1.00 0.00 H new ATOM 0 HA SER A 16 6.559 -5.960 -2.457 1.00 0.00 H new ATOM 0 HB2 SER A 16 6.028 -3.320 -3.588 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.497 -4.016 -4.242 1.00 0.00 H new ATOM 0 HG SER A 16 5.614 -4.652 -5.443 1.00 0.00 H new ATOM 239 N PHE A 17 8.682 -3.868 -1.225 1.00 0.00 N ATOM 240 CA PHE A 17 10.067 -3.669 -0.832 1.00 0.00 C ATOM 241 C PHE A 17 10.517 -4.748 0.155 1.00 0.00 C ATOM 242 O PHE A 17 11.710 -5.016 0.287 1.00 0.00 O ATOM 243 CB PHE A 17 10.146 -2.304 -0.148 1.00 0.00 C ATOM 244 CG PHE A 17 10.622 -1.175 -1.064 1.00 0.00 C ATOM 245 CD1 PHE A 17 11.933 -1.092 -1.418 1.00 0.00 C ATOM 246 CD2 PHE A 17 9.735 -0.254 -1.525 1.00 0.00 C ATOM 247 CE1 PHE A 17 12.374 -0.045 -2.270 1.00 0.00 C ATOM 248 CE2 PHE A 17 10.175 0.795 -2.376 1.00 0.00 C ATOM 249 CZ PHE A 17 11.486 0.877 -2.729 1.00 0.00 C ATOM 0 H PHE A 17 8.020 -3.221 -0.797 1.00 0.00 H new ATOM 0 HA PHE A 17 10.714 -3.723 -1.708 1.00 0.00 H new ATOM 0 HB2 PHE A 17 9.162 -2.049 0.245 1.00 0.00 H new ATOM 0 HB3 PHE A 17 10.821 -2.375 0.705 1.00 0.00 H new ATOM 0 HD1 PHE A 17 12.639 -1.823 -1.051 1.00 0.00 H new ATOM 0 HD2 PHE A 17 8.694 -0.320 -1.244 1.00 0.00 H new ATOM 0 HE1 PHE A 17 13.414 0.019 -2.553 1.00 0.00 H new ATOM 0 HE2 PHE A 17 9.470 1.526 -2.742 1.00 0.00 H new ATOM 0 HZ PHE A 17 11.822 1.675 -3.374 1.00 0.00 H new ATOM 259 N VAL A 18 9.537 -5.340 0.823 1.00 0.00 N ATOM 260 CA VAL A 18 9.817 -6.384 1.793 1.00 0.00 C ATOM 261 C VAL A 18 10.377 -7.610 1.070 1.00 0.00 C ATOM 262 O VAL A 18 11.171 -8.361 1.636 1.00 0.00 O ATOM 263 CB VAL A 18 8.558 -6.693 2.607 1.00 0.00 C ATOM 264 CG1 VAL A 18 8.898 -7.515 3.851 1.00 0.00 C ATOM 265 CG2 VAL A 18 7.819 -5.408 2.982 1.00 0.00 C ATOM 0 H VAL A 18 8.548 -5.116 0.711 1.00 0.00 H new ATOM 0 HA VAL A 18 10.574 -6.052 2.503 1.00 0.00 H new ATOM 0 HB VAL A 18 7.893 -7.291 1.983 1.00 0.00 H new ATOM 0 HG11 VAL A 18 7.986 -7.721 4.412 1.00 0.00 H new ATOM 0 HG12 VAL A 18 9.359 -8.456 3.551 1.00 0.00 H new ATOM 0 HG13 VAL A 18 9.591 -6.955 4.479 1.00 0.00 H new ATOM 0 HG21 VAL A 18 6.929 -5.656 3.560 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.474 -4.773 3.579 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.527 -4.878 2.075 1.00 0.00 H new ATOM 275 N GLY A 19 9.943 -7.776 -0.171 1.00 0.00 N ATOM 276 CA GLY A 19 10.392 -8.899 -0.977 1.00 0.00 C ATOM 277 C GLY A 19 11.721 -8.582 -1.666 1.00 0.00 C ATOM 278 O GLY A 19 12.271 -9.422 -2.376 1.00 0.00 O ATOM 0 H GLY A 19 9.285 -7.152 -0.638 1.00 0.00 H new ATOM 0 HA2 GLY A 19 10.506 -9.781 -0.347 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.638 -9.138 -1.726 1.00 0.00 H new ATOM 282 N LEU A 20 12.197 -7.368 -1.431 1.00 0.00 N ATOM 283 CA LEU A 20 13.451 -6.930 -2.021 1.00 0.00 C ATOM 284 C LEU A 20 14.603 -7.280 -1.076 1.00 0.00 C ATOM 285 O LEU A 20 15.746 -7.415 -1.509 1.00 0.00 O ATOM 286 CB LEU A 20 13.383 -5.445 -2.384 1.00 0.00 C ATOM 287 CG LEU A 20 13.203 -5.127 -3.870 1.00 0.00 C ATOM 288 CD1 LEU A 20 11.774 -4.666 -4.162 1.00 0.00 C ATOM 289 CD2 LEU A 20 14.242 -4.106 -4.341 1.00 0.00 C ATOM 0 H LEU A 20 11.738 -6.675 -0.841 1.00 0.00 H new ATOM 0 HA LEU A 20 13.635 -7.455 -2.958 1.00 0.00 H new ATOM 0 HB2 LEU A 20 12.558 -4.994 -1.833 1.00 0.00 H new ATOM 0 HB3 LEU A 20 14.298 -4.964 -2.038 1.00 0.00 H new ATOM 0 HG LEU A 20 13.369 -6.042 -4.439 1.00 0.00 H new ATOM 0 HD11 LEU A 20 11.673 -4.446 -5.225 1.00 0.00 H new ATOM 0 HD12 LEU A 20 11.074 -5.454 -3.886 1.00 0.00 H new ATOM 0 HD13 LEU A 20 11.556 -3.768 -3.584 1.00 0.00 H new ATOM 0 HD21 LEU A 20 14.093 -3.897 -5.400 1.00 0.00 H new ATOM 0 HD22 LEU A 20 14.131 -3.184 -3.770 1.00 0.00 H new ATOM 0 HD23 LEU A 20 15.243 -4.509 -4.188 1.00 0.00 H new ATOM 301 N MET A 21 14.261 -7.417 0.197 1.00 0.00 N ATOM 302 CA MET A 21 15.253 -7.749 1.206 1.00 0.00 C ATOM 303 C MET A 21 15.699 -9.207 1.079 1.00 0.00 C ATOM 304 O MET A 21 15.097 -9.981 0.335 1.00 0.00 O ATOM 305 CB MET A 21 14.663 -7.515 2.597 1.00 0.00 C ATOM 306 CG MET A 21 15.713 -7.748 3.686 1.00 0.00 C ATOM 307 SD MET A 21 16.646 -6.252 3.964 1.00 0.00 S ATOM 308 CE MET A 21 18.296 -6.852 3.645 1.00 0.00 C ATOM 0 H MET A 21 13.312 -7.304 0.553 1.00 0.00 H new ATOM 0 HA MET A 21 16.123 -7.109 1.058 1.00 0.00 H new ATOM 0 HB2 MET A 21 14.281 -6.496 2.667 1.00 0.00 H new ATOM 0 HB3 MET A 21 13.817 -8.184 2.754 1.00 0.00 H new ATOM 0 HG2 MET A 21 15.227 -8.060 4.610 1.00 0.00 H new ATOM 0 HG3 MET A 21 16.383 -8.555 3.390 1.00 0.00 H new ATOM 0 HE1 MET A 21 19.010 -6.039 3.775 1.00 0.00 H new ATOM 0 HE2 MET A 21 18.532 -7.657 4.342 1.00 0.00 H new ATOM 0 HE3 MET A 21 18.355 -7.227 2.623 1.00 0.00 H new TER 318 MET A 21