USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 194 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 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl -146:sc= -2.5 (180deg=-4.39!) USER MOD Single : A 15 SER OG : rot -90:sc= -0.606 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 HIS : no HE2:sc= -10.3! C(o=-10!,f=-10!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -131:sc= -1.06! USER MOD ----------------------------------------------------------------- ATOM 108 N PRO A 9 -6.106 -0.877 -5.989 1.00 0.00 N ATOM 109 CA PRO A 9 -7.523 -1.095 -5.749 1.00 0.00 C ATOM 110 C PRO A 9 -8.108 0.018 -4.877 1.00 0.00 C ATOM 111 O PRO A 9 -7.505 1.080 -4.731 1.00 0.00 O ATOM 112 CB PRO A 9 -7.605 -2.466 -5.098 1.00 0.00 C ATOM 113 CG PRO A 9 -6.210 -2.764 -4.575 1.00 0.00 C ATOM 114 CD PRO A 9 -5.252 -1.767 -5.208 1.00 0.00 C ATOM 0 HA PRO A 9 -8.115 -1.068 -6.664 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -8.335 -2.471 -4.288 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.922 -3.221 -5.817 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.184 -2.681 -3.488 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.919 -3.784 -4.824 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.695 -1.217 -4.450 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.519 -2.268 -5.840 1.00 0.00 H new ATOM 122 N LYS A 10 -9.277 -0.265 -4.319 1.00 0.00 N ATOM 123 CA LYS A 10 -9.950 0.699 -3.465 1.00 0.00 C ATOM 124 C LYS A 10 -10.056 0.131 -2.048 1.00 0.00 C ATOM 125 O LYS A 10 -11.155 -0.025 -1.519 1.00 0.00 O ATOM 126 CB LYS A 10 -11.298 1.100 -4.069 1.00 0.00 C ATOM 127 CG LYS A 10 -11.837 2.371 -3.410 1.00 0.00 C ATOM 128 CD LYS A 10 -11.922 3.518 -4.419 1.00 0.00 C ATOM 129 CE LYS A 10 -12.722 4.691 -3.850 1.00 0.00 C ATOM 130 NZ LYS A 10 -14.157 4.551 -4.183 1.00 0.00 N ATOM 0 H LYS A 10 -9.774 -1.147 -4.442 1.00 0.00 H new ATOM 0 HA LYS A 10 -9.370 1.619 -3.398 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -11.187 1.261 -5.141 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -12.014 0.288 -3.941 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -12.824 2.177 -2.991 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -11.190 2.658 -2.581 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -10.918 3.851 -4.681 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -12.391 3.165 -5.338 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -12.596 4.733 -2.768 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -12.339 5.629 -4.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -14.685 5.356 -3.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -14.273 4.533 -5.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -14.523 3.666 -3.778 1.00 0.00 H new ATOM 144 N ARG A 11 -8.898 -0.161 -1.475 1.00 0.00 N ATOM 145 CA ARG A 11 -8.847 -0.708 -0.129 1.00 0.00 C ATOM 146 C ARG A 11 -7.394 -0.914 0.305 1.00 0.00 C ATOM 147 O ARG A 11 -7.053 -0.700 1.467 1.00 0.00 O ATOM 148 CB ARG A 11 -9.591 -2.042 -0.048 1.00 0.00 C ATOM 149 CG ARG A 11 -9.770 -2.483 1.406 1.00 0.00 C ATOM 150 CD ARG A 11 -9.726 -4.007 1.527 1.00 0.00 C ATOM 151 NE ARG A 11 -8.355 -4.497 1.260 1.00 0.00 N ATOM 152 CZ ARG A 11 -7.390 -4.570 2.187 1.00 0.00 C ATOM 153 NH1 ARG A 11 -7.640 -4.185 3.446 1.00 0.00 N ATOM 154 NH2 ARG A 11 -6.175 -5.028 1.855 1.00 0.00 N ATOM 0 H ARG A 11 -7.988 -0.030 -1.917 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.331 0.005 0.538 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -10.566 -1.948 -0.526 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -9.039 -2.804 -0.598 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.986 -2.043 2.022 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -10.721 -2.112 1.788 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -10.041 -4.310 2.525 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -10.425 -4.456 0.822 1.00 0.00 H new ATOM 0 HE ARG A 11 -8.131 -4.798 0.311 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -8.565 -3.836 3.699 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -6.906 -4.241 4.152 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.985 -5.321 0.897 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.441 -5.084 2.561 1.00 0.00 H new ATOM 168 N PHE A 12 -6.577 -1.328 -0.653 1.00 0.00 N ATOM 169 CA PHE A 12 -5.169 -1.565 -0.384 1.00 0.00 C ATOM 170 C PHE A 12 -4.430 -0.250 -0.127 1.00 0.00 C ATOM 171 O PHE A 12 -3.611 -0.163 0.786 1.00 0.00 O ATOM 172 CB PHE A 12 -4.582 -2.231 -1.631 1.00 0.00 C ATOM 173 CG PHE A 12 -3.069 -2.449 -1.565 1.00 0.00 C ATOM 174 CD1 PHE A 12 -2.556 -3.417 -0.759 1.00 0.00 C ATOM 175 CD2 PHE A 12 -2.237 -1.676 -2.313 1.00 0.00 C ATOM 176 CE1 PHE A 12 -1.152 -3.620 -0.698 1.00 0.00 C ATOM 177 CE2 PHE A 12 -0.833 -1.879 -2.253 1.00 0.00 C ATOM 178 CZ PHE A 12 -0.320 -2.847 -1.446 1.00 0.00 C ATOM 0 H PHE A 12 -6.863 -1.505 -1.616 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.060 -2.191 0.502 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.071 -3.193 -1.781 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -4.813 -1.617 -2.501 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.217 -4.031 -0.165 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.644 -0.907 -2.953 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.745 -4.388 -0.058 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.173 -1.265 -2.848 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.748 -3.001 -1.400 1.00 0.00 H new ATOM 188 N MET A 13 -4.747 0.740 -0.948 1.00 0.00 N ATOM 189 CA MET A 13 -4.124 2.046 -0.821 1.00 0.00 C ATOM 190 C MET A 13 -4.153 2.529 0.631 1.00 0.00 C ATOM 191 O MET A 13 -3.279 3.283 1.055 1.00 0.00 O ATOM 192 CB MET A 13 -4.861 3.052 -1.708 1.00 0.00 C ATOM 193 CG MET A 13 -6.364 2.768 -1.727 1.00 0.00 C ATOM 194 SD MET A 13 -7.272 4.295 -1.907 1.00 0.00 S ATOM 195 CE MET A 13 -8.189 3.936 -3.395 1.00 0.00 C ATOM 0 H MET A 13 -5.427 0.664 -1.704 1.00 0.00 H new ATOM 0 HA MET A 13 -3.084 1.963 -1.136 1.00 0.00 H new ATOM 0 HB2 MET A 13 -4.683 4.063 -1.342 1.00 0.00 H new ATOM 0 HB3 MET A 13 -4.466 3.006 -2.723 1.00 0.00 H new ATOM 0 HG2 MET A 13 -6.605 2.093 -2.549 1.00 0.00 H new ATOM 0 HG3 MET A 13 -6.659 2.266 -0.806 1.00 0.00 H new ATOM 0 HE1 MET A 13 -8.311 4.850 -3.977 1.00 0.00 H new ATOM 0 HE2 MET A 13 -7.647 3.198 -3.987 1.00 0.00 H new ATOM 0 HE3 MET A 13 -9.170 3.540 -3.131 1.00 0.00 H new ATOM 205 N ARG A 14 -5.166 2.073 1.352 1.00 0.00 N ATOM 206 CA ARG A 14 -5.320 2.448 2.747 1.00 0.00 C ATOM 207 C ARG A 14 -4.524 1.498 3.644 1.00 0.00 C ATOM 208 O ARG A 14 -3.772 1.940 4.511 1.00 0.00 O ATOM 209 CB ARG A 14 -6.791 2.420 3.166 1.00 0.00 C ATOM 210 CG ARG A 14 -7.669 3.129 2.133 1.00 0.00 C ATOM 211 CD ARG A 14 -8.525 2.125 1.359 1.00 0.00 C ATOM 212 NE ARG A 14 -9.342 2.830 0.347 1.00 0.00 N ATOM 213 CZ ARG A 14 -10.428 3.562 0.635 1.00 0.00 C ATOM 214 NH1 ARG A 14 -10.832 3.688 1.906 1.00 0.00 N ATOM 215 NH2 ARG A 14 -11.108 4.167 -0.348 1.00 0.00 N ATOM 0 H ARG A 14 -5.889 1.447 0.996 1.00 0.00 H new ATOM 0 HA ARG A 14 -4.941 3.464 2.860 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -7.120 1.387 3.281 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.905 2.901 4.137 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -8.313 3.852 2.633 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.041 3.688 1.439 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.886 1.388 0.873 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -9.173 1.581 2.046 1.00 0.00 H new ATOM 0 HE ARG A 14 -9.062 2.755 -0.631 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -10.314 3.227 2.654 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -11.658 4.245 2.126 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -10.800 4.071 -1.316 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -11.934 4.724 -0.129 1.00 0.00 H new ATOM 229 N SER A 15 -4.716 0.209 3.403 1.00 0.00 N ATOM 230 CA SER A 15 -4.025 -0.808 4.178 1.00 0.00 C ATOM 231 C SER A 15 -2.514 -0.696 3.959 1.00 0.00 C ATOM 232 O SER A 15 -1.732 -1.312 4.681 1.00 0.00 O ATOM 233 CB SER A 15 -4.512 -2.210 3.807 1.00 0.00 C ATOM 234 OG SER A 15 -5.826 -2.465 4.297 1.00 0.00 O ATOM 0 H SER A 15 -5.340 -0.154 2.682 1.00 0.00 H new ATOM 0 HA SER A 15 -4.247 -0.643 5.232 1.00 0.00 H new ATOM 0 HB2 SER A 15 -4.501 -2.323 2.723 1.00 0.00 H new ATOM 0 HB3 SER A 15 -3.824 -2.952 4.212 1.00 0.00 H new ATOM 0 HG SER A 15 -5.770 -2.857 5.194 1.00 0.00 H new ATOM 240 N ASP A 16 -2.150 0.094 2.960 1.00 0.00 N ATOM 241 CA ASP A 16 -0.748 0.294 2.637 1.00 0.00 C ATOM 242 C ASP A 16 -0.344 1.723 3.003 1.00 0.00 C ATOM 243 O ASP A 16 0.840 2.015 3.165 1.00 0.00 O ATOM 244 CB ASP A 16 -0.494 0.100 1.140 1.00 0.00 C ATOM 245 CG ASP A 16 0.162 -1.230 0.763 1.00 0.00 C ATOM 246 OD1 ASP A 16 -0.277 -2.258 1.322 1.00 0.00 O ATOM 247 OD2 ASP A 16 1.087 -1.188 -0.077 1.00 0.00 O ATOM 0 H ASP A 16 -2.802 0.603 2.363 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.165 -0.436 3.199 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -1.444 0.182 0.612 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.139 0.914 0.786 1.00 0.00 H new ATOM 252 N ALA A 17 -1.350 2.576 3.124 1.00 0.00 N ATOM 253 CA ALA A 17 -1.114 3.968 3.469 1.00 0.00 C ATOM 254 C ALA A 17 -1.085 4.114 4.991 1.00 0.00 C ATOM 255 O ALA A 17 -1.331 5.197 5.520 1.00 0.00 O ATOM 256 CB ALA A 17 -2.188 4.844 2.820 1.00 0.00 C ATOM 0 H ALA A 17 -2.331 2.330 2.989 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.148 4.299 3.088 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -2.011 5.888 3.079 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -2.148 4.727 1.737 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -3.171 4.542 3.181 1.00 0.00 H new ATOM 262 N LEU A 18 -0.781 3.007 5.654 1.00 0.00 N ATOM 263 CA LEU A 18 -0.716 2.998 7.106 1.00 0.00 C ATOM 264 C LEU A 18 0.036 1.750 7.570 1.00 0.00 C ATOM 265 O LEU A 18 -0.202 1.251 8.669 1.00 0.00 O ATOM 266 CB LEU A 18 -2.118 3.131 7.705 1.00 0.00 C ATOM 267 CG LEU A 18 -2.844 1.819 8.008 1.00 0.00 C ATOM 268 CD1 LEU A 18 -2.441 0.727 7.015 1.00 0.00 C ATOM 269 CD2 LEU A 18 -2.616 1.388 9.458 1.00 0.00 C ATOM 0 H LEU A 18 -0.577 2.110 5.212 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.157 3.860 7.469 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.044 3.704 8.629 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.732 3.713 7.017 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.914 1.985 7.886 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.971 -0.195 7.253 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.697 1.042 6.004 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -1.367 0.555 7.080 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.143 0.453 9.647 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.549 1.245 9.632 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.993 2.159 10.130 1.00 0.00 H new ATOM 281 N SER A 19 0.929 1.282 6.711 1.00 0.00 N ATOM 282 CA SER A 19 1.717 0.101 7.020 1.00 0.00 C ATOM 283 C SER A 19 3.138 0.264 6.476 1.00 0.00 C ATOM 284 O SER A 19 4.111 0.039 7.194 1.00 0.00 O ATOM 285 CB SER A 19 1.070 -1.160 6.444 1.00 0.00 C ATOM 286 OG SER A 19 0.188 -1.780 7.376 1.00 0.00 O ATOM 0 H SER A 19 1.125 1.699 5.801 1.00 0.00 H new ATOM 0 HA SER A 19 1.759 -0.008 8.104 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.519 -0.904 5.539 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.848 -1.867 6.155 1.00 0.00 H new ATOM 0 HG SER A 19 -0.206 -2.580 6.971 1.00 0.00 H new ATOM 292 N LYS A 20 3.213 0.653 5.211 1.00 0.00 N ATOM 293 CA LYS A 20 4.498 0.849 4.563 1.00 0.00 C ATOM 294 C LYS A 20 5.002 2.263 4.856 1.00 0.00 C ATOM 295 O LYS A 20 5.472 2.958 3.956 1.00 0.00 O ATOM 296 CB LYS A 20 4.400 0.528 3.070 1.00 0.00 C ATOM 297 CG LYS A 20 4.687 -0.952 2.808 1.00 0.00 C ATOM 298 CD LYS A 20 3.741 -1.846 3.612 1.00 0.00 C ATOM 299 CE LYS A 20 4.177 -3.311 3.539 1.00 0.00 C ATOM 300 NZ LYS A 20 4.933 -3.688 4.754 1.00 0.00 N ATOM 0 H LYS A 20 2.404 0.838 4.618 1.00 0.00 H new ATOM 0 HA LYS A 20 5.237 0.157 4.966 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.404 0.779 2.705 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.108 1.143 2.515 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.577 -1.164 1.745 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.720 -1.178 3.073 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.722 -1.520 4.652 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.726 -1.745 3.228 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.302 -3.952 3.435 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.795 -3.469 2.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.221 -4.685 4.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.778 -3.088 4.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.331 -3.556 5.592 1.00 0.00 H new ATOM 314 N HIS A 21 4.889 2.648 6.119 1.00 0.00 N ATOM 315 CA HIS A 21 5.327 3.967 6.542 1.00 0.00 C ATOM 316 C HIS A 21 5.274 4.061 8.068 1.00 0.00 C ATOM 317 O HIS A 21 6.159 4.648 8.689 1.00 0.00 O ATOM 318 CB HIS A 21 4.508 5.059 5.852 1.00 0.00 C ATOM 319 CG HIS A 21 3.477 5.710 6.743 1.00 0.00 C ATOM 320 ND1 HIS A 21 2.130 5.747 6.429 1.00 0.00 N ATOM 321 CD2 HIS A 21 3.611 6.347 7.942 1.00 0.00 C ATOM 322 CE1 HIS A 21 1.491 6.381 7.401 1.00 0.00 C ATOM 323 NE2 HIS A 21 2.410 6.753 8.338 1.00 0.00 N ATOM 0 H HIS A 21 4.500 2.069 6.863 1.00 0.00 H new ATOM 0 HA HIS A 21 6.362 4.124 6.239 1.00 0.00 H new ATOM 0 HB2 HIS A 21 5.186 5.826 5.478 1.00 0.00 H new ATOM 0 HB3 HIS A 21 4.005 4.629 4.986 1.00 0.00 H new ATOM 0 HD1 HIS A 21 1.702 5.353 5.591 1.00 0.00 H new ATOM 0 HD2 HIS A 21 4.537 6.496 8.478 1.00 0.00 H new ATOM 0 HE1 HIS A 21 0.429 6.570 7.444 1.00 0.00 H new ATOM 332 N ILE A 22 4.227 3.474 8.629 1.00 0.00 N ATOM 333 CA ILE A 22 4.046 3.484 10.070 1.00 0.00 C ATOM 334 C ILE A 22 4.880 2.362 10.692 1.00 0.00 C ATOM 335 O ILE A 22 5.388 2.504 11.803 1.00 0.00 O ATOM 336 CB ILE A 22 2.559 3.413 10.425 1.00 0.00 C ATOM 337 CG1 ILE A 22 2.024 1.989 10.263 1.00 0.00 C ATOM 338 CG2 ILE A 22 1.753 4.425 9.608 1.00 0.00 C ATOM 339 CD1 ILE A 22 0.714 1.805 11.032 1.00 0.00 C ATOM 0 H ILE A 22 3.495 2.988 8.111 1.00 0.00 H new ATOM 0 HA ILE A 22 4.406 4.422 10.492 1.00 0.00 H new ATOM 0 HB ILE A 22 2.444 3.682 11.475 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.863 1.775 9.206 1.00 0.00 H new ATOM 0 HG13 ILE A 22 2.765 1.275 10.623 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.700 4.355 9.879 1.00 0.00 H new ATOM 0 HG22 ILE A 22 2.115 5.432 9.817 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.870 4.210 8.546 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.355 0.784 10.900 1.00 0.00 H new ATOM 0 HD12 ILE A 22 0.884 1.996 12.092 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -0.032 2.504 10.653 1.00 0.00 H new ATOM 351 N LYS A 23 4.996 1.272 9.948 1.00 0.00 N ATOM 352 CA LYS A 23 5.760 0.126 10.413 1.00 0.00 C ATOM 353 C LYS A 23 7.229 0.307 10.026 1.00 0.00 C ATOM 354 O LYS A 23 8.021 -0.628 10.127 1.00 0.00 O ATOM 355 CB LYS A 23 5.143 -1.175 9.894 1.00 0.00 C ATOM 356 CG LYS A 23 3.825 -1.480 10.609 1.00 0.00 C ATOM 357 CD LYS A 23 4.032 -1.580 12.121 1.00 0.00 C ATOM 358 CE LYS A 23 3.395 -0.391 12.842 1.00 0.00 C ATOM 359 NZ LYS A 23 2.905 -0.797 14.179 1.00 0.00 N ATOM 0 H LYS A 23 4.574 1.158 9.026 1.00 0.00 H new ATOM 0 HA LYS A 23 5.722 0.058 11.500 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.969 -1.096 8.821 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.841 -1.998 10.044 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.098 -0.698 10.389 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.411 -2.415 10.232 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.597 -2.509 12.490 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.098 -1.616 12.344 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.124 0.413 12.944 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.569 0.001 12.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.476 0.022 14.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.194 -1.549 14.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.701 -1.150 14.748 1.00 0.00 H new ATOM 373 N THR A 24 7.548 1.518 9.591 1.00 0.00 N ATOM 374 CA THR A 24 8.908 1.833 9.189 1.00 0.00 C ATOM 375 C THR A 24 9.015 3.303 8.778 1.00 0.00 C ATOM 376 O THR A 24 8.389 3.728 7.808 1.00 0.00 O ATOM 377 CB THR A 24 9.310 0.862 8.077 1.00 0.00 C ATOM 378 OG1 THR A 24 10.708 1.082 7.913 1.00 0.00 O ATOM 379 CG2 THR A 24 8.711 1.242 6.722 1.00 0.00 C ATOM 0 H THR A 24 6.888 2.292 9.508 1.00 0.00 H new ATOM 0 HA THR A 24 9.604 1.707 10.018 1.00 0.00 H new ATOM 0 HB THR A 24 8.992 -0.146 8.343 1.00 0.00 H new ATOM 0 HG1 THR A 24 10.911 1.204 6.962 1.00 0.00 H new ATOM 0 HG21 THR A 24 9.028 0.520 5.969 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.623 1.240 6.792 1.00 0.00 H new ATOM 0 HG23 THR A 24 9.055 2.237 6.438 1.00 0.00 H new ATOM 387 N ALA A 25 9.813 4.040 9.538 1.00 0.00 N ATOM 388 CA ALA A 25 10.010 5.454 9.266 1.00 0.00 C ATOM 389 C ALA A 25 11.324 5.644 8.506 1.00 0.00 C ATOM 390 O ALA A 25 12.315 6.096 9.076 1.00 0.00 O ATOM 391 CB ALA A 25 9.978 6.236 10.580 1.00 0.00 C ATOM 0 H ALA A 25 10.330 3.684 10.342 1.00 0.00 H new ATOM 0 HA ALA A 25 9.207 5.840 8.638 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.126 7.296 10.376 1.00 0.00 H new ATOM 0 HB2 ALA A 25 9.013 6.091 11.066 1.00 0.00 H new ATOM 0 HB3 ALA A 25 10.772 5.879 11.236 1.00 0.00 H new ATOM 397 N PHE A 26 11.289 5.289 7.229 1.00 0.00 N ATOM 398 CA PHE A 26 12.465 5.415 6.385 1.00 0.00 C ATOM 399 C PHE A 26 12.110 5.194 4.914 1.00 0.00 C ATOM 400 O PHE A 26 10.939 5.239 4.541 1.00 0.00 O ATOM 401 CB PHE A 26 13.451 4.332 6.828 1.00 0.00 C ATOM 402 CG PHE A 26 13.047 2.916 6.415 1.00 0.00 C ATOM 403 CD1 PHE A 26 11.805 2.683 5.912 1.00 0.00 C ATOM 404 CD2 PHE A 26 13.929 1.890 6.551 1.00 0.00 C ATOM 405 CE1 PHE A 26 11.429 1.368 5.529 1.00 0.00 C ATOM 406 CE2 PHE A 26 13.553 0.575 6.168 1.00 0.00 C ATOM 407 CZ PHE A 26 12.311 0.342 5.665 1.00 0.00 C ATOM 0 H PHE A 26 10.465 4.914 6.759 1.00 0.00 H new ATOM 0 HA PHE A 26 12.888 6.415 6.482 1.00 0.00 H new ATOM 0 HB2 PHE A 26 14.432 4.555 6.409 1.00 0.00 H new ATOM 0 HB3 PHE A 26 13.551 4.368 7.913 1.00 0.00 H new ATOM 0 HD1 PHE A 26 11.105 3.498 5.804 1.00 0.00 H new ATOM 0 HD2 PHE A 26 14.915 2.075 6.950 1.00 0.00 H new ATOM 0 HE1 PHE A 26 10.443 1.183 5.130 1.00 0.00 H new ATOM 0 HE2 PHE A 26 14.253 -0.240 6.276 1.00 0.00 H new ATOM 0 HZ PHE A 26 12.025 -0.658 5.374 1.00 0.00 H new ATOM 417 N ILE A 27 13.143 4.960 4.117 1.00 0.00 N ATOM 418 CA ILE A 27 12.954 4.732 2.695 1.00 0.00 C ATOM 419 C ILE A 27 13.665 3.438 2.292 1.00 0.00 C ATOM 420 O ILE A 27 14.866 3.441 2.030 1.00 0.00 O ATOM 421 CB ILE A 27 13.402 5.955 1.892 1.00 0.00 C ATOM 422 CG1 ILE A 27 14.919 6.139 1.973 1.00 0.00 C ATOM 423 CG2 ILE A 27 12.648 7.210 2.338 1.00 0.00 C ATOM 424 CD1 ILE A 27 15.579 5.855 0.623 1.00 0.00 C ATOM 0 H ILE A 27 14.113 4.924 4.430 1.00 0.00 H new ATOM 0 HA ILE A 27 11.896 4.600 2.467 1.00 0.00 H new ATOM 0 HB ILE A 27 13.154 5.785 0.844 1.00 0.00 H new ATOM 0 HG12 ILE A 27 15.149 7.157 2.287 1.00 0.00 H new ATOM 0 HG13 ILE A 27 15.330 5.471 2.730 1.00 0.00 H new ATOM 0 HG21 ILE A 27 12.985 8.065 1.752 1.00 0.00 H new ATOM 0 HG22 ILE A 27 11.578 7.065 2.186 1.00 0.00 H new ATOM 0 HG23 ILE A 27 12.843 7.395 3.394 1.00 0.00 H new ATOM 0 HD11 ILE A 27 16.657 5.993 0.709 1.00 0.00 H new ATOM 0 HD12 ILE A 27 15.367 4.829 0.323 1.00 0.00 H new ATOM 0 HD13 ILE A 27 15.184 6.541 -0.127 1.00 0.00 H new ATOM 436 N VAL A 28 12.891 2.363 2.255 1.00 0.00 N ATOM 437 CA VAL A 28 13.432 1.065 1.889 1.00 0.00 C ATOM 438 C VAL A 28 12.279 0.092 1.632 1.00 0.00 C ATOM 439 O VAL A 28 12.284 -0.634 0.639 1.00 0.00 O ATOM 440 CB VAL A 28 14.398 0.576 2.969 1.00 0.00 C ATOM 441 CG1 VAL A 28 14.443 -0.953 3.013 1.00 0.00 C ATOM 442 CG2 VAL A 28 15.796 1.160 2.759 1.00 0.00 C ATOM 0 H VAL A 28 11.894 2.364 2.472 1.00 0.00 H new ATOM 0 HA VAL A 28 14.009 1.138 0.967 1.00 0.00 H new ATOM 0 HB VAL A 28 14.029 0.928 3.933 1.00 0.00 H new ATOM 0 HG11 VAL A 28 15.137 -1.274 3.789 1.00 0.00 H new ATOM 0 HG12 VAL A 28 13.448 -1.340 3.233 1.00 0.00 H new ATOM 0 HG13 VAL A 28 14.776 -1.335 2.048 1.00 0.00 H new ATOM 0 HG21 VAL A 28 16.463 0.796 3.540 1.00 0.00 H new ATOM 0 HG22 VAL A 28 16.176 0.852 1.785 1.00 0.00 H new ATOM 0 HG23 VAL A 28 15.746 2.248 2.802 1.00 0.00 H new ATOM 452 N VAL A 29 11.320 0.107 2.546 1.00 0.00 N ATOM 453 CA VAL A 29 10.163 -0.765 2.431 1.00 0.00 C ATOM 454 C VAL A 29 8.896 0.030 2.752 1.00 0.00 C ATOM 455 O VAL A 29 7.820 -0.545 2.902 1.00 0.00 O ATOM 456 CB VAL A 29 10.342 -1.992 3.329 1.00 0.00 C ATOM 457 CG1 VAL A 29 9.034 -2.775 3.453 1.00 0.00 C ATOM 458 CG2 VAL A 29 11.471 -2.887 2.814 1.00 0.00 C ATOM 0 H VAL A 29 11.320 0.709 3.369 1.00 0.00 H new ATOM 0 HA VAL A 29 10.064 -1.136 1.411 1.00 0.00 H new ATOM 0 HB VAL A 29 10.619 -1.643 4.324 1.00 0.00 H new ATOM 0 HG11 VAL A 29 9.188 -3.642 4.096 1.00 0.00 H new ATOM 0 HG12 VAL A 29 8.266 -2.134 3.886 1.00 0.00 H new ATOM 0 HG13 VAL A 29 8.714 -3.108 2.466 1.00 0.00 H new ATOM 0 HG21 VAL A 29 11.578 -3.751 3.469 1.00 0.00 H new ATOM 0 HG22 VAL A 29 11.236 -3.224 1.804 1.00 0.00 H new ATOM 0 HG23 VAL A 29 12.404 -2.324 2.801 1.00 0.00 H new ATOM 468 N ALA A 30 9.067 1.341 2.846 1.00 0.00 N ATOM 469 CA ALA A 30 7.950 2.221 3.145 1.00 0.00 C ATOM 470 C ALA A 30 7.313 2.693 1.837 1.00 0.00 C ATOM 471 O ALA A 30 7.465 2.048 0.800 1.00 0.00 O ATOM 472 CB ALA A 30 8.436 3.385 4.011 1.00 0.00 C ATOM 0 H ALA A 30 9.962 1.814 2.720 1.00 0.00 H new ATOM 0 HA ALA A 30 7.184 1.691 3.711 1.00 0.00 H new ATOM 0 HB1 ALA A 30 7.599 4.046 4.236 1.00 0.00 H new ATOM 0 HB2 ALA A 30 8.852 2.998 4.941 1.00 0.00 H new ATOM 0 HB3 ALA A 30 9.204 3.942 3.474 1.00 0.00 H new