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+ 170:sc= -0.27 (180deg=-0.413) USER MOD Single : A 4 HIS : no HD1:sc=-0.00546 X(o=-0.0055,f=0) 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= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 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 -16.392 8.490 -2.184 1.00 0.00 N ATOM 2 CA ASP A 1 -15.093 8.868 -1.655 1.00 0.00 C ATOM 3 C ASP A 1 -14.639 7.822 -0.635 1.00 0.00 C ATOM 4 O ASP A 1 -13.743 8.081 0.168 1.00 0.00 O ATOM 5 CB ASP A 1 -15.159 10.223 -0.946 1.00 0.00 C ATOM 6 CG ASP A 1 -15.600 11.393 -1.827 1.00 0.00 C ATOM 7 OD1 ASP A 1 -16.748 11.853 -1.750 1.00 0.00 O ATOM 8 OD2 ASP A 1 -14.696 11.840 -2.632 1.00 0.00 O ATOM 0 H1 ASP A 1 -16.780 9.275 -2.745 1.00 0.00 H new ATOM 0 H2 ASP A 1 -16.290 7.650 -2.788 1.00 0.00 H new ATOM 0 H3 ASP A 1 -17.038 8.274 -1.398 1.00 0.00 H new ATOM 0 HA ASP A 1 -14.395 8.932 -2.490 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -15.847 10.142 -0.104 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -14.176 10.449 -0.534 1.00 0.00 H new ATOM 14 N ALA A 2 -15.277 6.664 -0.699 1.00 0.00 N ATOM 15 CA ALA A 2 -14.951 5.577 0.210 1.00 0.00 C ATOM 16 C ALA A 2 -13.561 5.035 -0.130 1.00 0.00 C ATOM 17 O ALA A 2 -13.019 4.206 0.599 1.00 0.00 O ATOM 18 CB ALA A 2 -16.033 4.499 0.127 1.00 0.00 C ATOM 0 H ALA A 2 -16.019 6.453 -1.366 1.00 0.00 H new ATOM 0 HA ALA A 2 -14.925 5.933 1.240 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -15.788 3.684 0.809 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -16.996 4.928 0.405 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -16.087 4.116 -0.892 1.00 0.00 H new ATOM 24 N GLY A 3 -13.024 5.525 -1.238 1.00 0.00 N ATOM 25 CA GLY A 3 -11.708 5.099 -1.683 1.00 0.00 C ATOM 26 C GLY A 3 -10.610 5.707 -0.808 1.00 0.00 C ATOM 27 O GLY A 3 -9.426 5.462 -1.031 1.00 0.00 O ATOM 0 H GLY A 3 -13.476 6.213 -1.840 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -11.644 4.011 -1.650 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -11.557 5.396 -2.721 1.00 0.00 H new ATOM 31 N HIS A 4 -11.043 6.489 0.171 1.00 0.00 N ATOM 32 CA HIS A 4 -10.111 7.134 1.081 1.00 0.00 C ATOM 33 C HIS A 4 -9.416 6.075 1.939 1.00 0.00 C ATOM 34 O HIS A 4 -8.373 6.340 2.535 1.00 0.00 O ATOM 35 CB HIS A 4 -10.820 8.202 1.917 1.00 0.00 C ATOM 36 CG HIS A 4 -11.357 7.695 3.234 1.00 0.00 C ATOM 37 ND1 HIS A 4 -12.598 7.093 3.356 1.00 0.00 N ATOM 38 CD2 HIS A 4 -10.810 7.704 4.482 1.00 0.00 C ATOM 39 CE1 HIS A 4 -12.779 6.762 4.626 1.00 0.00 C ATOM 40 NE2 HIS A 4 -11.670 7.141 5.323 1.00 0.00 N ATOM 0 H HIS A 4 -12.026 6.690 0.354 1.00 0.00 H new ATOM 0 HA HIS A 4 -9.340 7.653 0.511 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -10.124 9.019 2.110 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -11.644 8.616 1.336 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -9.841 8.102 4.743 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -13.652 6.277 5.037 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -11.525 7.013 6.325 1.00 0.00 H new ATOM 48 N GLY A 5 -10.022 4.897 1.974 1.00 0.00 N ATOM 49 CA GLY A 5 -9.473 3.797 2.748 1.00 0.00 C ATOM 50 C GLY A 5 -8.392 3.055 1.960 1.00 0.00 C ATOM 51 O GLY A 5 -7.617 2.289 2.531 1.00 0.00 O ATOM 0 H GLY A 5 -10.887 4.681 1.479 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -9.052 4.177 3.679 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -10.270 3.105 3.018 1.00 0.00 H new ATOM 55 N GLN A 6 -8.374 3.310 0.660 1.00 0.00 N ATOM 56 CA GLN A 6 -7.402 2.676 -0.214 1.00 0.00 C ATOM 57 C GLN A 6 -6.003 3.237 0.054 1.00 0.00 C ATOM 58 O GLN A 6 -5.002 2.601 -0.270 1.00 0.00 O ATOM 59 CB GLN A 6 -7.789 2.849 -1.684 1.00 0.00 C ATOM 60 CG GLN A 6 -8.025 1.493 -2.351 1.00 0.00 C ATOM 61 CD GLN A 6 -8.962 1.629 -3.554 1.00 0.00 C ATOM 62 OE1 GLN A 6 -8.547 1.619 -4.701 1.00 0.00 O ATOM 63 NE2 GLN A 6 -10.245 1.758 -3.227 1.00 0.00 N ATOM 0 H GLN A 6 -9.017 3.947 0.191 1.00 0.00 H new ATOM 0 HA GLN A 6 -7.392 1.607 0.001 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -8.691 3.456 -1.757 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -7.000 3.385 -2.211 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -7.073 1.071 -2.673 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -8.453 0.798 -1.629 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -10.524 1.758 -2.246 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -10.950 1.857 -3.957 1.00 0.00 H new ATOM 72 N ILE A 7 -5.979 4.424 0.643 1.00 0.00 N ATOM 73 CA ILE A 7 -4.721 5.078 0.959 1.00 0.00 C ATOM 74 C ILE A 7 -4.014 4.305 2.073 1.00 0.00 C ATOM 75 O ILE A 7 -2.796 4.392 2.220 1.00 0.00 O ATOM 76 CB ILE A 7 -4.951 6.554 1.285 1.00 0.00 C ATOM 77 CG1 ILE A 7 -5.633 7.274 0.120 1.00 0.00 C ATOM 78 CG2 ILE A 7 -3.644 7.237 1.693 1.00 0.00 C ATOM 79 CD1 ILE A 7 -6.250 8.597 0.577 1.00 0.00 C ATOM 0 H ILE A 7 -6.811 4.950 0.910 1.00 0.00 H new ATOM 0 HA ILE A 7 -4.059 5.066 0.093 1.00 0.00 H new ATOM 0 HB ILE A 7 -5.625 6.612 2.139 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -4.907 7.462 -0.671 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -6.408 6.635 -0.303 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -3.837 8.286 1.919 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.236 6.744 2.576 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -2.927 7.168 0.875 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -6.728 9.088 -0.271 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -6.993 8.404 1.351 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.469 9.244 0.977 1.00 0.00 H new ATOM 91 N SER A 8 -4.810 3.564 2.832 1.00 0.00 N ATOM 92 CA SER A 8 -4.276 2.776 3.929 1.00 0.00 C ATOM 93 C SER A 8 -3.767 1.430 3.409 1.00 0.00 C ATOM 94 O SER A 8 -3.009 0.743 4.092 1.00 0.00 O ATOM 95 CB SER A 8 -5.331 2.560 5.017 1.00 0.00 C ATOM 96 OG SER A 8 -4.742 2.305 6.289 1.00 0.00 O ATOM 0 H SER A 8 -5.820 3.493 2.708 1.00 0.00 H new ATOM 0 HA SER A 8 -3.444 3.325 4.370 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.969 3.441 5.083 1.00 0.00 H new ATOM 0 HB3 SER A 8 -5.971 1.723 4.740 1.00 0.00 H new ATOM 0 HG SER A 8 -5.448 2.174 6.956 1.00 0.00 H new ATOM 102 N HIS A 9 -4.205 1.094 2.205 1.00 0.00 N ATOM 103 CA HIS A 9 -3.804 -0.156 1.585 1.00 0.00 C ATOM 104 C HIS A 9 -2.428 0.009 0.937 1.00 0.00 C ATOM 105 O HIS A 9 -1.780 -0.975 0.585 1.00 0.00 O ATOM 106 CB HIS A 9 -4.868 -0.640 0.598 1.00 0.00 C ATOM 107 CG HIS A 9 -6.014 -1.383 1.246 1.00 0.00 C ATOM 108 ND1 HIS A 9 -6.738 -2.362 0.590 1.00 0.00 N ATOM 109 CD2 HIS A 9 -6.550 -1.277 2.495 1.00 0.00 C ATOM 110 CE1 HIS A 9 -7.667 -2.819 1.416 1.00 0.00 C ATOM 111 NE2 HIS A 9 -7.549 -2.145 2.596 1.00 0.00 N ATOM 0 H HIS A 9 -4.834 1.667 1.642 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.718 -0.931 2.347 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -5.265 0.219 0.057 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -4.397 -1.291 -0.139 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -6.218 -0.602 3.270 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -8.391 -3.590 1.194 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -8.133 -2.285 3.421 1.00 0.00 H new ATOM 119 N LYS A 10 -2.022 1.264 0.799 1.00 0.00 N ATOM 120 CA LYS A 10 -0.735 1.571 0.200 1.00 0.00 C ATOM 121 C LYS A 10 0.383 1.041 1.101 1.00 0.00 C ATOM 122 O LYS A 10 1.516 0.869 0.654 1.00 0.00 O ATOM 123 CB LYS A 10 -0.627 3.069 -0.097 1.00 0.00 C ATOM 124 CG LYS A 10 0.008 3.817 1.077 1.00 0.00 C ATOM 125 CD LYS A 10 0.045 5.323 0.811 1.00 0.00 C ATOM 126 CE LYS A 10 1.276 5.964 1.456 1.00 0.00 C ATOM 127 NZ LYS A 10 1.064 7.415 1.650 1.00 0.00 N ATOM 0 H LYS A 10 -2.562 2.078 1.092 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.633 1.069 -0.762 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.030 3.223 -0.996 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.618 3.476 -0.299 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.557 3.619 1.988 1.00 0.00 H new ATOM 0 HG3 LYS A 10 1.020 3.448 1.243 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.056 5.506 -0.263 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.859 5.788 1.204 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.480 5.489 2.416 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.151 5.799 0.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.909 7.834 2.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.892 7.867 0.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.242 7.566 2.269 1.00 0.00 H new ATOM 140 N ARG A 11 0.023 0.799 2.353 1.00 0.00 N ATOM 141 CA ARG A 11 0.982 0.292 3.321 1.00 0.00 C ATOM 142 C ARG A 11 1.440 -1.114 2.928 1.00 0.00 C ATOM 143 O ARG A 11 2.487 -1.578 3.377 1.00 0.00 O ATOM 144 CB ARG A 11 0.376 0.250 4.726 1.00 0.00 C ATOM 145 CG ARG A 11 0.736 1.510 5.515 1.00 0.00 C ATOM 146 CD ARG A 11 -0.486 2.413 5.694 1.00 0.00 C ATOM 147 NE ARG A 11 -0.796 2.566 7.133 1.00 0.00 N ATOM 148 CZ ARG A 11 -1.541 1.692 7.843 1.00 0.00 C ATOM 149 NH1 ARG A 11 -2.060 0.595 7.252 1.00 0.00 N ATOM 150 NH2 ARG A 11 -1.756 1.928 9.124 1.00 0.00 N ATOM 0 H ARG A 11 -0.918 0.944 2.719 1.00 0.00 H new ATOM 0 HA ARG A 11 1.837 0.968 3.326 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.708 0.157 4.656 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.738 -0.631 5.256 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.133 1.231 6.491 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.523 2.056 4.995 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.295 3.389 5.249 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.343 1.987 5.172 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.424 3.382 7.618 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.891 0.421 6.261 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.622 -0.060 7.796 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.362 2.760 9.562 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.317 1.278 9.675 1.00 0.00 H new ATOM 163 N HIS A 12 0.632 -1.754 2.095 1.00 0.00 N ATOM 164 CA HIS A 12 0.942 -3.098 1.636 1.00 0.00 C ATOM 165 C HIS A 12 1.885 -3.026 0.434 1.00 0.00 C ATOM 166 O HIS A 12 2.604 -3.981 0.147 1.00 0.00 O ATOM 167 CB HIS A 12 -0.340 -3.878 1.339 1.00 0.00 C ATOM 168 CG HIS A 12 -1.189 -4.154 2.557 1.00 0.00 C ATOM 169 ND1 HIS A 12 -2.298 -3.395 2.887 1.00 0.00 N ATOM 170 CD2 HIS A 12 -1.079 -5.113 3.521 1.00 0.00 C ATOM 171 CE1 HIS A 12 -2.823 -3.883 4.000 1.00 0.00 C ATOM 172 NE2 HIS A 12 -2.067 -4.948 4.392 1.00 0.00 N ATOM 0 H HIS A 12 -0.237 -1.367 1.726 1.00 0.00 H new ATOM 0 HA HIS A 12 1.458 -3.646 2.424 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -0.933 -3.319 0.615 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -0.076 -4.826 0.871 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -0.317 -5.877 3.568 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -3.697 -3.504 4.509 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -2.233 -5.523 5.218 1.00 0.00 H new ATOM 180 N LYS A 13 1.851 -1.884 -0.236 1.00 0.00 N ATOM 181 CA LYS A 13 2.694 -1.674 -1.401 1.00 0.00 C ATOM 182 C LYS A 13 4.150 -1.528 -0.952 1.00 0.00 C ATOM 183 O LYS A 13 5.071 -1.771 -1.730 1.00 0.00 O ATOM 184 CB LYS A 13 2.184 -0.492 -2.226 1.00 0.00 C ATOM 185 CG LYS A 13 1.351 -0.972 -3.416 1.00 0.00 C ATOM 186 CD LYS A 13 0.003 -0.250 -3.470 1.00 0.00 C ATOM 187 CE LYS A 13 -1.042 -1.093 -4.203 1.00 0.00 C ATOM 188 NZ LYS A 13 -0.875 -0.966 -5.668 1.00 0.00 N ATOM 0 H LYS A 13 1.253 -1.094 0.005 1.00 0.00 H new ATOM 0 HA LYS A 13 2.649 -2.538 -2.064 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.581 0.162 -1.596 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.028 0.098 -2.583 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.899 -0.797 -4.342 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.189 -2.047 -3.341 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.341 -0.038 -2.458 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.120 0.709 -3.974 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -0.946 -2.138 -3.909 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.043 -0.772 -3.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.592 -1.544 -6.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.989 0.030 -5.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.074 -1.294 -5.939 1.00 0.00 H new ATOM 201 N THR A 14 4.312 -1.133 0.302 1.00 0.00 N ATOM 202 CA THR A 14 5.640 -0.952 0.864 1.00 0.00 C ATOM 203 C THR A 14 6.282 -2.307 1.163 1.00 0.00 C ATOM 204 O THR A 14 7.506 -2.420 1.221 1.00 0.00 O ATOM 205 CB THR A 14 5.514 -0.054 2.097 1.00 0.00 C ATOM 206 OG1 THR A 14 5.181 1.225 1.562 1.00 0.00 O ATOM 207 CG2 THR A 14 6.855 0.171 2.797 1.00 0.00 C ATOM 0 H THR A 14 3.546 -0.933 0.945 1.00 0.00 H new ATOM 0 HA THR A 14 6.306 -0.462 0.154 1.00 0.00 H new ATOM 0 HB THR A 14 4.809 -0.498 2.800 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.079 1.869 2.294 1.00 0.00 H new ATOM 0 HG21 THR A 14 6.709 0.814 3.665 1.00 0.00 H new ATOM 0 HG22 THR A 14 7.262 -0.787 3.120 1.00 0.00 H new ATOM 0 HG23 THR A 14 7.551 0.646 2.106 1.00 0.00 H new ATOM 215 N ASP A 15 5.428 -3.304 1.345 1.00 0.00 N ATOM 216 CA ASP A 15 5.896 -4.648 1.636 1.00 0.00 C ATOM 217 C ASP A 15 6.452 -5.278 0.358 1.00 0.00 C ATOM 218 O ASP A 15 7.330 -6.138 0.417 1.00 0.00 O ATOM 219 CB ASP A 15 4.754 -5.532 2.142 1.00 0.00 C ATOM 220 CG ASP A 15 4.380 -5.327 3.612 1.00 0.00 C ATOM 221 OD1 ASP A 15 4.879 -4.407 4.276 1.00 0.00 O ATOM 222 OD2 ASP A 15 3.525 -6.173 4.079 1.00 0.00 O ATOM 0 H ASP A 15 4.414 -3.207 1.296 1.00 0.00 H new ATOM 0 HA ASP A 15 6.665 -4.578 2.405 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.872 -5.346 1.529 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.030 -6.576 1.995 1.00 0.00 H new ATOM 228 N SER A 16 5.917 -4.827 -0.767 1.00 0.00 N ATOM 229 CA SER A 16 6.348 -5.336 -2.057 1.00 0.00 C ATOM 230 C SER A 16 7.717 -4.756 -2.418 1.00 0.00 C ATOM 231 O SER A 16 8.444 -5.328 -3.229 1.00 0.00 O ATOM 232 CB SER A 16 5.328 -5.007 -3.148 1.00 0.00 C ATOM 233 OG SER A 16 5.485 -5.839 -4.295 1.00 0.00 O ATOM 0 H SER A 16 5.189 -4.114 -0.811 1.00 0.00 H new ATOM 0 HA SER A 16 6.427 -6.421 -1.987 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.320 -5.125 -2.750 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.434 -3.962 -3.441 1.00 0.00 H new ATOM 0 HG SER A 16 4.814 -5.599 -4.968 1.00 0.00 H new ATOM 239 N PHE A 17 8.028 -3.626 -1.797 1.00 0.00 N ATOM 240 CA PHE A 17 9.296 -2.963 -2.043 1.00 0.00 C ATOM 241 C PHE A 17 10.444 -3.698 -1.348 1.00 0.00 C ATOM 242 O PHE A 17 11.600 -3.571 -1.748 1.00 0.00 O ATOM 243 CB PHE A 17 9.183 -1.553 -1.460 1.00 0.00 C ATOM 244 CG PHE A 17 8.771 -0.488 -2.480 1.00 0.00 C ATOM 245 CD1 PHE A 17 7.588 -0.603 -3.141 1.00 0.00 C ATOM 246 CD2 PHE A 17 9.588 0.570 -2.726 1.00 0.00 C ATOM 247 CE1 PHE A 17 7.206 0.385 -4.086 1.00 0.00 C ATOM 248 CE2 PHE A 17 9.206 1.557 -3.672 1.00 0.00 C ATOM 249 CZ PHE A 17 8.023 1.444 -4.332 1.00 0.00 C ATOM 0 H PHE A 17 7.423 -3.154 -1.125 1.00 0.00 H new ATOM 0 HA PHE A 17 9.506 -2.947 -3.113 1.00 0.00 H new ATOM 0 HB2 PHE A 17 8.456 -1.564 -0.648 1.00 0.00 H new ATOM 0 HB3 PHE A 17 10.142 -1.273 -1.025 1.00 0.00 H new ATOM 0 HD1 PHE A 17 6.940 -1.445 -2.947 1.00 0.00 H new ATOM 0 HD2 PHE A 17 10.528 0.660 -2.202 1.00 0.00 H new ATOM 0 HE1 PHE A 17 6.266 0.296 -4.610 1.00 0.00 H new ATOM 0 HE2 PHE A 17 9.855 2.398 -3.867 1.00 0.00 H new ATOM 0 HZ PHE A 17 7.732 2.195 -5.052 1.00 0.00 H new ATOM 259 N VAL A 18 10.084 -4.453 -0.321 1.00 0.00 N ATOM 260 CA VAL A 18 11.069 -5.209 0.434 1.00 0.00 C ATOM 261 C VAL A 18 11.626 -6.332 -0.444 1.00 0.00 C ATOM 262 O VAL A 18 12.778 -6.733 -0.290 1.00 0.00 O ATOM 263 CB VAL A 18 10.452 -5.720 1.737 1.00 0.00 C ATOM 264 CG1 VAL A 18 11.536 -6.166 2.719 1.00 0.00 C ATOM 265 CG2 VAL A 18 9.544 -4.660 2.365 1.00 0.00 C ATOM 0 H VAL A 18 9.124 -4.558 0.006 1.00 0.00 H new ATOM 0 HA VAL A 18 11.906 -4.570 0.716 1.00 0.00 H new ATOM 0 HB VAL A 18 9.838 -6.589 1.500 1.00 0.00 H new ATOM 0 HG11 VAL A 18 11.070 -6.525 3.637 1.00 0.00 H new ATOM 0 HG12 VAL A 18 12.123 -6.968 2.273 1.00 0.00 H new ATOM 0 HG13 VAL A 18 12.188 -5.323 2.948 1.00 0.00 H new ATOM 0 HG21 VAL A 18 9.118 -5.048 3.290 1.00 0.00 H new ATOM 0 HG22 VAL A 18 10.126 -3.764 2.581 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.741 -4.412 1.671 1.00 0.00 H new ATOM 275 N GLY A 19 10.780 -6.808 -1.346 1.00 0.00 N ATOM 276 CA GLY A 19 11.172 -7.877 -2.250 1.00 0.00 C ATOM 277 C GLY A 19 11.912 -7.321 -3.468 1.00 0.00 C ATOM 278 O GLY A 19 12.351 -8.080 -4.331 1.00 0.00 O ATOM 0 H GLY A 19 9.825 -6.473 -1.470 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.811 -8.587 -1.724 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.288 -8.425 -2.576 1.00 0.00 H new ATOM 282 N LEU A 20 12.026 -6.002 -3.500 1.00 0.00 N ATOM 283 CA LEU A 20 12.705 -5.336 -4.599 1.00 0.00 C ATOM 284 C LEU A 20 14.192 -5.195 -4.264 1.00 0.00 C ATOM 285 O LEU A 20 15.025 -5.076 -5.160 1.00 0.00 O ATOM 286 CB LEU A 20 12.020 -4.008 -4.926 1.00 0.00 C ATOM 287 CG LEU A 20 11.433 -3.884 -6.333 1.00 0.00 C ATOM 288 CD1 LEU A 20 12.534 -3.940 -7.393 1.00 0.00 C ATOM 289 CD2 LEU A 20 10.353 -4.942 -6.571 1.00 0.00 C ATOM 0 H LEU A 20 11.660 -5.376 -2.783 1.00 0.00 H new ATOM 0 HA LEU A 20 12.638 -5.935 -5.507 1.00 0.00 H new ATOM 0 HB2 LEU A 20 11.219 -3.848 -4.204 1.00 0.00 H new ATOM 0 HB3 LEU A 20 12.743 -3.205 -4.783 1.00 0.00 H new ATOM 0 HG LEU A 20 10.953 -2.909 -6.419 1.00 0.00 H new ATOM 0 HD11 LEU A 20 12.090 -3.850 -8.384 1.00 0.00 H new ATOM 0 HD12 LEU A 20 13.235 -3.120 -7.233 1.00 0.00 H new ATOM 0 HD13 LEU A 20 13.063 -4.890 -7.318 1.00 0.00 H new ATOM 0 HD21 LEU A 20 9.952 -4.832 -7.579 1.00 0.00 H new ATOM 0 HD22 LEU A 20 10.786 -5.936 -6.459 1.00 0.00 H new ATOM 0 HD23 LEU A 20 9.551 -4.813 -5.845 1.00 0.00 H new ATOM 301 N MET A 21 14.479 -5.214 -2.970 1.00 0.00 N ATOM 302 CA MET A 21 15.849 -5.089 -2.506 1.00 0.00 C ATOM 303 C MET A 21 16.539 -6.455 -2.460 1.00 0.00 C ATOM 304 O MET A 21 16.482 -7.216 -3.425 1.00 0.00 O ATOM 305 CB MET A 21 15.861 -4.465 -1.110 1.00 0.00 C ATOM 306 CG MET A 21 16.341 -3.013 -1.162 1.00 0.00 C ATOM 307 SD MET A 21 14.940 -1.907 -1.186 1.00 0.00 S ATOM 308 CE MET A 21 15.651 -0.490 -0.365 1.00 0.00 C ATOM 0 H MET A 21 13.785 -5.314 -2.229 1.00 0.00 H new ATOM 0 HA MET A 21 16.392 -4.451 -3.203 1.00 0.00 H new ATOM 0 HB2 MET A 21 14.860 -4.506 -0.681 1.00 0.00 H new ATOM 0 HB3 MET A 21 16.512 -5.044 -0.455 1.00 0.00 H new ATOM 0 HG2 MET A 21 16.970 -2.798 -0.298 1.00 0.00 H new ATOM 0 HG3 MET A 21 16.954 -2.856 -2.049 1.00 0.00 H new ATOM 0 HE1 MET A 21 14.905 0.302 -0.295 1.00 0.00 H new ATOM 0 HE2 MET A 21 15.974 -0.774 0.636 1.00 0.00 H new ATOM 0 HE3 MET A 21 16.508 -0.132 -0.935 1.00 0.00 H new TER 318 MET A 21