USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 245 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 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc=-0.00819 X(o=-0.0082,f=-0.028) USER MOD Single : A 21 LYS NZ :NH3+ -136:sc= -0.223 (180deg=-0.951!) USER MOD Single : A 26 HIS : no HE2:sc= -3.54! C(o=-3.5!,f=-8.2!) USER MOD Single : A 33 GLN : amide:sc= -0.152 X(o=-0.15,f=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0.135! USER MOD Single : A 41 CYS SG : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 111:sc= -0.0322 USER MOD ----------------------------------------------------------------- ATOM 125 N LEU A 13 3.718 4.744 -5.588 1.00 0.00 N ATOM 126 CA LEU A 13 3.346 3.350 -5.414 1.00 0.00 C ATOM 127 C LEU A 13 4.268 2.708 -4.376 1.00 0.00 C ATOM 128 O LEU A 13 3.807 2.246 -3.332 1.00 0.00 O ATOM 129 CB LEU A 13 3.339 2.625 -6.761 1.00 0.00 C ATOM 130 CG LEU A 13 2.012 1.982 -7.170 1.00 0.00 C ATOM 131 CD1 LEU A 13 1.625 2.380 -8.595 1.00 0.00 C ATOM 132 CD2 LEU A 13 2.061 0.463 -6.992 1.00 0.00 C ATOM 0 HA LEU A 13 2.329 3.272 -5.031 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.629 3.335 -7.535 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.104 1.849 -6.737 1.00 0.00 H new ATOM 0 HG LEU A 13 1.232 2.359 -6.508 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.678 1.909 -8.860 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.521 3.463 -8.655 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.400 2.052 -9.288 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.106 0.031 -7.290 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.856 0.049 -7.613 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.257 0.225 -5.946 1.00 0.00 H new ATOM 143 N ALA A 14 5.554 2.698 -4.697 1.00 0.00 N ATOM 144 CA ALA A 14 6.543 2.120 -3.804 1.00 0.00 C ATOM 145 C ALA A 14 6.205 2.499 -2.361 1.00 0.00 C ATOM 146 O ALA A 14 5.962 1.626 -1.528 1.00 0.00 O ATOM 147 CB ALA A 14 7.940 2.589 -4.218 1.00 0.00 C ATOM 0 H ALA A 14 5.933 3.081 -5.563 1.00 0.00 H new ATOM 0 HA ALA A 14 6.531 1.032 -3.870 1.00 0.00 H new ATOM 0 HB1 ALA A 14 8.683 2.156 -3.548 1.00 0.00 H new ATOM 0 HB2 ALA A 14 8.143 2.270 -5.240 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.991 3.676 -4.161 1.00 0.00 H new ATOM 153 N THR A 15 6.201 3.799 -2.109 1.00 0.00 N ATOM 154 CA THR A 15 5.897 4.303 -0.781 1.00 0.00 C ATOM 155 C THR A 15 4.646 3.622 -0.224 1.00 0.00 C ATOM 156 O THR A 15 4.614 3.230 0.941 1.00 0.00 O ATOM 157 CB THR A 15 5.771 5.826 -0.871 1.00 0.00 C ATOM 158 OG1 THR A 15 7.118 6.281 -0.968 1.00 0.00 O ATOM 159 CG2 THR A 15 5.260 6.449 0.430 1.00 0.00 C ATOM 0 H THR A 15 6.404 4.519 -2.802 1.00 0.00 H new ATOM 0 HA THR A 15 6.696 4.069 -0.077 1.00 0.00 H new ATOM 0 HB THR A 15 5.098 6.087 -1.687 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.129 7.259 -1.032 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.189 7.530 0.312 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.276 6.044 0.665 1.00 0.00 H new ATOM 0 HG23 THR A 15 5.951 6.217 1.241 1.00 0.00 H new ATOM 167 N LEU A 16 3.645 3.500 -1.085 1.00 0.00 N ATOM 168 CA LEU A 16 2.395 2.872 -0.695 1.00 0.00 C ATOM 169 C LEU A 16 2.634 1.383 -0.441 1.00 0.00 C ATOM 170 O LEU A 16 2.561 0.924 0.698 1.00 0.00 O ATOM 171 CB LEU A 16 1.308 3.152 -1.735 1.00 0.00 C ATOM 172 CG LEU A 16 0.934 4.622 -1.935 1.00 0.00 C ATOM 173 CD1 LEU A 16 -0.212 4.764 -2.938 1.00 0.00 C ATOM 174 CD2 LEU A 16 0.612 5.294 -0.599 1.00 0.00 C ATOM 0 H LEU A 16 3.675 3.826 -2.051 1.00 0.00 H new ATOM 0 HA LEU A 16 2.029 3.300 0.238 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.636 2.748 -2.693 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.410 2.605 -1.449 1.00 0.00 H new ATOM 0 HG LEU A 16 1.797 5.139 -2.355 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.458 5.819 -3.062 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.091 4.347 -3.898 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.087 4.228 -2.569 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.350 6.338 -0.771 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.226 4.782 -0.127 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.483 5.242 0.054 1.00 0.00 H new ATOM 185 N ALA A 17 2.916 0.669 -1.521 1.00 0.00 N ATOM 186 CA ALA A 17 3.167 -0.760 -1.430 1.00 0.00 C ATOM 187 C ALA A 17 4.001 -1.048 -0.180 1.00 0.00 C ATOM 188 O ALA A 17 3.887 -2.119 0.413 1.00 0.00 O ATOM 189 CB ALA A 17 3.851 -1.240 -2.711 1.00 0.00 C ATOM 0 H ALA A 17 2.976 1.053 -2.464 1.00 0.00 H new ATOM 0 HA ALA A 17 2.230 -1.310 -1.335 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.039 -2.311 -2.643 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.205 -1.038 -3.566 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.796 -0.713 -2.838 1.00 0.00 H new ATOM 195 N GLN A 18 4.821 -0.072 0.182 1.00 0.00 N ATOM 196 CA GLN A 18 5.675 -0.208 1.351 1.00 0.00 C ATOM 197 C GLN A 18 4.825 -0.323 2.618 1.00 0.00 C ATOM 198 O GLN A 18 4.941 -1.296 3.361 1.00 0.00 O ATOM 199 CB GLN A 18 6.655 0.962 1.453 1.00 0.00 C ATOM 200 CG GLN A 18 8.044 0.558 0.956 1.00 0.00 C ATOM 201 CD GLN A 18 9.082 0.673 2.076 1.00 0.00 C ATOM 202 OE1 GLN A 18 8.929 0.129 3.156 1.00 0.00 O ATOM 203 NE2 GLN A 18 10.142 1.410 1.757 1.00 0.00 N ATOM 0 H GLN A 18 4.912 0.815 -0.313 1.00 0.00 H new ATOM 0 HA GLN A 18 6.261 -1.121 1.245 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.285 1.803 0.866 1.00 0.00 H new ATOM 0 HB3 GLN A 18 6.719 1.299 2.488 1.00 0.00 H new ATOM 0 HG2 GLN A 18 8.017 -0.466 0.584 1.00 0.00 H new ATOM 0 HG3 GLN A 18 8.334 1.194 0.120 1.00 0.00 H new ATOM 0 HE21 GLN A 18 10.207 1.838 0.833 1.00 0.00 H new ATOM 0 HE22 GLN A 18 10.891 1.548 2.436 1.00 0.00 H new ATOM 210 N ARG A 19 3.990 0.685 2.825 1.00 0.00 N ATOM 211 CA ARG A 19 3.121 0.709 3.990 1.00 0.00 C ATOM 212 C ARG A 19 2.182 -0.498 3.977 1.00 0.00 C ATOM 213 O ARG A 19 2.297 -1.389 4.817 1.00 0.00 O ATOM 214 CB ARG A 19 2.289 1.993 4.030 1.00 0.00 C ATOM 215 CG ARG A 19 3.086 3.142 4.653 1.00 0.00 C ATOM 216 CD ARG A 19 2.518 3.525 6.020 1.00 0.00 C ATOM 217 NE ARG A 19 3.312 2.886 7.095 1.00 0.00 N ATOM 218 CZ ARG A 19 4.533 3.293 7.469 1.00 0.00 C ATOM 219 NH1 ARG A 19 5.108 4.338 6.858 1.00 0.00 N ATOM 220 NH2 ARG A 19 5.179 2.654 8.453 1.00 0.00 N ATOM 0 H ARG A 19 3.897 1.491 2.206 1.00 0.00 H new ATOM 0 HA ARG A 19 3.754 0.671 4.876 1.00 0.00 H new ATOM 0 HB2 ARG A 19 1.982 2.264 3.020 1.00 0.00 H new ATOM 0 HB3 ARG A 19 1.379 1.823 4.605 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.131 2.849 4.758 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.062 4.007 3.990 1.00 0.00 H new ATOM 0 HD2 ARG A 19 2.534 4.608 6.139 1.00 0.00 H new ATOM 0 HD3 ARG A 19 1.476 3.212 6.091 1.00 0.00 H new ATOM 0 HE ARG A 19 2.904 2.087 7.581 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.616 4.824 6.108 1.00 0.00 H new ATOM 0 HH12 ARG A 19 6.037 4.647 7.143 1.00 0.00 H new ATOM 0 HH21 ARG A 19 4.742 1.858 8.917 1.00 0.00 H new ATOM 0 HH22 ARG A 19 6.108 2.963 8.738 1.00 0.00 H new ATOM 231 N VAL A 20 1.272 -0.490 3.012 1.00 0.00 N ATOM 232 CA VAL A 20 0.314 -1.573 2.879 1.00 0.00 C ATOM 233 C VAL A 20 1.013 -2.905 3.157 1.00 0.00 C ATOM 234 O VAL A 20 0.427 -3.805 3.756 1.00 0.00 O ATOM 235 CB VAL A 20 -0.346 -1.521 1.499 1.00 0.00 C ATOM 236 CG1 VAL A 20 -1.609 -0.659 1.527 1.00 0.00 C ATOM 237 CG2 VAL A 20 0.638 -1.017 0.440 1.00 0.00 C ATOM 0 H VAL A 20 1.179 0.250 2.316 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.486 -1.467 3.612 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.639 -2.536 1.229 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.058 -0.639 0.534 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.320 -1.079 2.238 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.350 0.356 1.829 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.144 -0.989 -0.531 1.00 0.00 H new ATOM 0 HG22 VAL A 20 0.975 -0.015 0.704 1.00 0.00 H new ATOM 0 HG23 VAL A 20 1.496 -1.688 0.392 1.00 0.00 H new ATOM 247 N LYS A 21 2.257 -2.988 2.709 1.00 0.00 N ATOM 248 CA LYS A 21 3.042 -4.196 2.902 1.00 0.00 C ATOM 249 C LYS A 21 3.489 -4.280 4.363 1.00 0.00 C ATOM 250 O LYS A 21 3.317 -5.312 5.009 1.00 0.00 O ATOM 251 CB LYS A 21 4.200 -4.247 1.901 1.00 0.00 C ATOM 252 CG LYS A 21 5.074 -5.481 2.138 1.00 0.00 C ATOM 253 CD LYS A 21 4.466 -6.719 1.477 1.00 0.00 C ATOM 254 CE LYS A 21 5.533 -7.785 1.223 1.00 0.00 C ATOM 255 NZ LYS A 21 5.162 -8.625 0.062 1.00 0.00 N ATOM 0 H LYS A 21 2.741 -2.239 2.213 1.00 0.00 H new ATOM 0 HA LYS A 21 2.437 -5.080 2.702 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.807 -4.265 0.885 1.00 0.00 H new ATOM 0 HB3 LYS A 21 4.805 -3.345 1.993 1.00 0.00 H new ATOM 0 HG2 LYS A 21 6.073 -5.305 1.739 1.00 0.00 H new ATOM 0 HG3 LYS A 21 5.184 -5.653 3.209 1.00 0.00 H new ATOM 0 HD2 LYS A 21 3.683 -7.128 2.115 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.996 -6.438 0.535 1.00 0.00 H new ATOM 0 HE2 LYS A 21 6.496 -7.308 1.041 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.649 -8.410 2.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 5.337 -9.625 0.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.154 -8.491 -0.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.734 -8.350 -0.762 1.00 0.00 H new ATOM 265 N GLU A 22 4.053 -3.181 4.840 1.00 0.00 N ATOM 266 CA GLU A 22 4.525 -3.117 6.213 1.00 0.00 C ATOM 267 C GLU A 22 3.475 -3.697 7.162 1.00 0.00 C ATOM 268 O GLU A 22 3.809 -4.441 8.085 1.00 0.00 O ATOM 269 CB GLU A 22 4.885 -1.682 6.604 1.00 0.00 C ATOM 270 CG GLU A 22 6.336 -1.591 7.080 1.00 0.00 C ATOM 271 CD GLU A 22 6.544 -2.400 8.363 1.00 0.00 C ATOM 272 OE1 GLU A 22 6.379 -3.636 8.287 1.00 0.00 O ATOM 273 OE2 GLU A 22 6.862 -1.763 9.390 1.00 0.00 O ATOM 0 H GLU A 22 4.194 -2.327 4.300 1.00 0.00 H new ATOM 0 HA GLU A 22 5.431 -3.718 6.293 1.00 0.00 H new ATOM 0 HB2 GLU A 22 4.736 -1.021 5.750 1.00 0.00 H new ATOM 0 HB3 GLU A 22 4.217 -1.338 7.394 1.00 0.00 H new ATOM 0 HG2 GLU A 22 7.002 -1.961 6.301 1.00 0.00 H new ATOM 0 HG3 GLU A 22 6.600 -0.548 7.256 1.00 0.00 H new ATOM 278 N VAL A 23 2.227 -3.337 6.904 1.00 0.00 N ATOM 279 CA VAL A 23 1.126 -3.813 7.724 1.00 0.00 C ATOM 280 C VAL A 23 0.776 -5.246 7.320 1.00 0.00 C ATOM 281 O VAL A 23 0.598 -6.110 8.177 1.00 0.00 O ATOM 282 CB VAL A 23 -0.062 -2.854 7.614 1.00 0.00 C ATOM 283 CG1 VAL A 23 -1.290 -3.416 8.334 1.00 0.00 C ATOM 284 CG2 VAL A 23 0.302 -1.467 8.149 1.00 0.00 C ATOM 0 H VAL A 23 1.953 -2.721 6.138 1.00 0.00 H new ATOM 0 HA VAL A 23 1.415 -3.833 8.775 1.00 0.00 H new ATOM 0 HB VAL A 23 -0.312 -2.750 6.558 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -2.119 -2.715 8.240 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.569 -4.370 7.887 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -1.057 -3.564 9.389 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.559 -0.805 8.059 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.592 -1.546 9.197 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.133 -1.061 7.572 1.00 0.00 H new ATOM 294 N LEU A 24 0.689 -5.454 6.015 1.00 0.00 N ATOM 295 CA LEU A 24 0.364 -6.768 5.486 1.00 0.00 C ATOM 296 C LEU A 24 1.531 -7.274 4.637 1.00 0.00 C ATOM 297 O LEU A 24 1.583 -7.025 3.433 1.00 0.00 O ATOM 298 CB LEU A 24 -0.970 -6.730 4.738 1.00 0.00 C ATOM 299 CG LEU A 24 -2.178 -6.248 5.544 1.00 0.00 C ATOM 300 CD1 LEU A 24 -2.909 -5.120 4.814 1.00 0.00 C ATOM 301 CD2 LEU A 24 -3.111 -7.412 5.881 1.00 0.00 C ATOM 0 H LEU A 24 0.838 -4.734 5.308 1.00 0.00 H new ATOM 0 HA LEU A 24 0.227 -7.482 6.298 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.858 -6.083 3.868 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.183 -7.732 4.365 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.818 -5.840 6.489 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.763 -4.796 5.408 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.229 -4.281 4.668 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.256 -5.479 3.845 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.961 -7.043 6.454 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.467 -7.872 4.959 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.571 -8.153 6.471 1.00 0.00 H new ATOM 312 N PRO A 25 2.465 -7.995 5.314 1.00 0.00 N ATOM 313 CA PRO A 25 3.628 -8.539 4.634 1.00 0.00 C ATOM 314 C PRO A 25 3.250 -9.757 3.789 1.00 0.00 C ATOM 315 O PRO A 25 3.698 -9.892 2.651 1.00 0.00 O ATOM 316 CB PRO A 25 4.613 -8.869 5.744 1.00 0.00 C ATOM 317 CG PRO A 25 3.794 -8.933 7.023 1.00 0.00 C ATOM 318 CD PRO A 25 2.437 -8.311 6.739 1.00 0.00 C ATOM 0 HA PRO A 25 4.067 -7.837 3.925 1.00 0.00 H new ATOM 0 HB2 PRO A 25 5.113 -9.818 5.553 1.00 0.00 H new ATOM 0 HB3 PRO A 25 5.390 -8.108 5.816 1.00 0.00 H new ATOM 0 HG2 PRO A 25 3.679 -9.966 7.351 1.00 0.00 H new ATOM 0 HG3 PRO A 25 4.299 -8.397 7.827 1.00 0.00 H new ATOM 0 HD2 PRO A 25 1.628 -9.002 6.976 1.00 0.00 H new ATOM 0 HD3 PRO A 25 2.278 -7.416 7.340 1.00 0.00 H new ATOM 323 N HIS A 26 2.429 -10.614 4.377 1.00 0.00 N ATOM 324 CA HIS A 26 1.986 -11.817 3.693 1.00 0.00 C ATOM 325 C HIS A 26 1.674 -11.489 2.231 1.00 0.00 C ATOM 326 O HIS A 26 2.328 -11.999 1.323 1.00 0.00 O ATOM 327 CB HIS A 26 0.802 -12.453 4.424 1.00 0.00 C ATOM 328 CG HIS A 26 -0.097 -11.458 5.120 1.00 0.00 C ATOM 329 ND1 HIS A 26 0.092 -11.072 6.436 1.00 0.00 N ATOM 330 CD2 HIS A 26 -1.188 -10.777 4.670 1.00 0.00 C ATOM 331 CE1 HIS A 26 -0.852 -10.196 6.753 1.00 0.00 C ATOM 332 NE2 HIS A 26 -1.643 -10.016 5.657 1.00 0.00 N ATOM 0 H HIS A 26 2.059 -10.499 5.320 1.00 0.00 H new ATOM 0 HA HIS A 26 2.784 -12.560 3.701 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.210 -13.023 3.708 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.181 -13.162 5.160 1.00 0.00 H new ATOM 0 HD1 HIS A 26 0.831 -11.404 7.056 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -1.611 -10.845 3.678 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -0.973 -9.711 7.710 1.00 0.00 H new ATOM 339 N VAL A 27 0.673 -10.641 2.049 1.00 0.00 N ATOM 340 CA VAL A 27 0.265 -10.239 0.713 1.00 0.00 C ATOM 341 C VAL A 27 1.509 -9.952 -0.129 1.00 0.00 C ATOM 342 O VAL A 27 2.496 -9.417 0.375 1.00 0.00 O ATOM 343 CB VAL A 27 -0.690 -9.047 0.794 1.00 0.00 C ATOM 344 CG1 VAL A 27 -0.131 -7.956 1.710 1.00 0.00 C ATOM 345 CG2 VAL A 27 -0.992 -8.491 -0.599 1.00 0.00 C ATOM 0 H VAL A 27 0.132 -10.221 2.805 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.282 -11.044 0.222 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.627 -9.398 1.226 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.830 -7.121 1.749 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.009 -8.359 2.713 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.827 -7.610 1.321 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.673 -7.644 -0.513 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -0.065 -8.164 -1.069 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.454 -9.268 -1.209 1.00 0.00 H new ATOM 355 N PRO A 28 1.420 -10.328 -1.433 1.00 0.00 N ATOM 356 CA PRO A 28 2.527 -10.117 -2.351 1.00 0.00 C ATOM 357 C PRO A 28 2.635 -8.644 -2.749 1.00 0.00 C ATOM 358 O PRO A 28 1.651 -7.908 -2.694 1.00 0.00 O ATOM 359 CB PRO A 28 2.239 -11.031 -3.531 1.00 0.00 C ATOM 360 CG PRO A 28 0.759 -11.370 -3.445 1.00 0.00 C ATOM 361 CD PRO A 28 0.267 -10.963 -2.065 1.00 0.00 C ATOM 0 HA PRO A 28 3.493 -10.355 -1.907 1.00 0.00 H new ATOM 0 HB2 PRO A 28 2.472 -10.536 -4.474 1.00 0.00 H new ATOM 0 HB3 PRO A 28 2.850 -11.933 -3.485 1.00 0.00 H new ATOM 0 HG2 PRO A 28 0.201 -10.844 -4.220 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.602 -12.436 -3.607 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -0.576 -10.276 -2.132 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -0.071 -11.828 -1.494 1.00 0.00 H new ATOM 366 N LEU A 29 3.841 -8.256 -3.139 1.00 0.00 N ATOM 367 CA LEU A 29 4.091 -6.885 -3.546 1.00 0.00 C ATOM 368 C LEU A 29 3.593 -6.683 -4.978 1.00 0.00 C ATOM 369 O LEU A 29 3.277 -5.563 -5.378 1.00 0.00 O ATOM 370 CB LEU A 29 5.566 -6.528 -3.351 1.00 0.00 C ATOM 371 CG LEU A 29 5.931 -5.895 -2.007 1.00 0.00 C ATOM 372 CD1 LEU A 29 7.450 -5.820 -1.832 1.00 0.00 C ATOM 373 CD2 LEU A 29 5.267 -4.527 -1.846 1.00 0.00 C ATOM 0 H LEU A 29 4.656 -8.868 -3.181 1.00 0.00 H new ATOM 0 HA LEU A 29 3.534 -6.193 -2.914 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.158 -7.435 -3.476 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.861 -5.842 -4.145 1.00 0.00 H new ATOM 0 HG LEU A 29 5.546 -6.534 -1.212 1.00 0.00 H new ATOM 0 HD11 LEU A 29 7.683 -5.366 -0.869 1.00 0.00 H new ATOM 0 HD12 LEU A 29 7.871 -6.825 -1.871 1.00 0.00 H new ATOM 0 HD13 LEU A 29 7.879 -5.216 -2.631 1.00 0.00 H new ATOM 0 HD21 LEU A 29 5.543 -4.100 -0.882 1.00 0.00 H new ATOM 0 HD22 LEU A 29 5.600 -3.865 -2.645 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.184 -4.640 -1.896 1.00 0.00 H new ATOM 384 N GLY A 30 3.540 -7.784 -5.712 1.00 0.00 N ATOM 385 CA GLY A 30 3.086 -7.742 -7.093 1.00 0.00 C ATOM 386 C GLY A 30 1.601 -7.382 -7.171 1.00 0.00 C ATOM 387 O GLY A 30 1.195 -6.587 -8.017 1.00 0.00 O ATOM 0 H GLY A 30 3.804 -8.711 -5.378 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.671 -7.010 -7.650 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.254 -8.710 -7.565 1.00 0.00 H new ATOM 391 N VAL A 31 0.831 -7.985 -6.277 1.00 0.00 N ATOM 392 CA VAL A 31 -0.600 -7.738 -6.235 1.00 0.00 C ATOM 393 C VAL A 31 -0.856 -6.350 -5.643 1.00 0.00 C ATOM 394 O VAL A 31 -1.636 -5.573 -6.191 1.00 0.00 O ATOM 395 CB VAL A 31 -1.302 -8.856 -5.461 1.00 0.00 C ATOM 396 CG1 VAL A 31 -1.287 -8.574 -3.957 1.00 0.00 C ATOM 397 CG2 VAL A 31 -2.731 -9.060 -5.967 1.00 0.00 C ATOM 0 H VAL A 31 1.171 -8.644 -5.576 1.00 0.00 H new ATOM 0 HA VAL A 31 -1.018 -7.745 -7.241 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.751 -9.780 -5.634 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -1.792 -9.383 -3.430 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.256 -8.503 -3.610 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.802 -7.634 -3.758 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.207 -9.860 -5.400 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -3.298 -8.138 -5.839 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -2.708 -9.328 -7.023 1.00 0.00 H new ATOM 407 N ILE A 32 -0.186 -6.082 -4.533 1.00 0.00 N ATOM 408 CA ILE A 32 -0.331 -4.802 -3.861 1.00 0.00 C ATOM 409 C ILE A 32 -0.181 -3.674 -4.884 1.00 0.00 C ATOM 410 O ILE A 32 -0.975 -2.735 -4.900 1.00 0.00 O ATOM 411 CB ILE A 32 0.644 -4.698 -2.686 1.00 0.00 C ATOM 412 CG1 ILE A 32 0.217 -5.616 -1.538 1.00 0.00 C ATOM 413 CG2 ILE A 32 0.804 -3.247 -2.231 1.00 0.00 C ATOM 414 CD1 ILE A 32 1.425 -6.050 -0.705 1.00 0.00 C ATOM 0 H ILE A 32 0.460 -6.730 -4.081 1.00 0.00 H new ATOM 0 HA ILE A 32 -1.327 -4.712 -3.428 1.00 0.00 H new ATOM 0 HB ILE A 32 1.623 -5.037 -3.024 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.501 -5.099 -0.902 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.288 -6.495 -1.939 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.502 -3.203 -1.395 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.187 -2.647 -3.056 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.163 -2.855 -1.917 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.094 -6.701 0.104 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.130 -6.588 -1.339 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.913 -5.170 -0.286 1.00 0.00 H new ATOM 425 N GLN A 33 0.843 -3.804 -5.716 1.00 0.00 N ATOM 426 CA GLN A 33 1.107 -2.807 -6.739 1.00 0.00 C ATOM 427 C GLN A 33 -0.143 -2.578 -7.591 1.00 0.00 C ATOM 428 O GLN A 33 -0.347 -1.486 -8.118 1.00 0.00 O ATOM 429 CB GLN A 33 2.296 -3.218 -7.611 1.00 0.00 C ATOM 430 CG GLN A 33 3.614 -2.738 -7.002 1.00 0.00 C ATOM 431 CD GLN A 33 4.725 -2.707 -8.054 1.00 0.00 C ATOM 432 OE1 GLN A 33 5.166 -3.726 -8.558 1.00 0.00 O ATOM 433 NE2 GLN A 33 5.152 -1.483 -8.353 1.00 0.00 N ATOM 0 H GLN A 33 1.499 -4.585 -5.702 1.00 0.00 H new ATOM 0 HA GLN A 33 1.366 -1.869 -6.247 1.00 0.00 H new ATOM 0 HB2 GLN A 33 2.315 -4.302 -7.719 1.00 0.00 H new ATOM 0 HB3 GLN A 33 2.180 -2.800 -8.611 1.00 0.00 H new ATOM 0 HG2 GLN A 33 3.482 -1.743 -6.578 1.00 0.00 H new ATOM 0 HG3 GLN A 33 3.902 -3.397 -6.183 1.00 0.00 H new ATOM 0 HE21 GLN A 33 4.739 -0.672 -7.893 1.00 0.00 H new ATOM 0 HE22 GLN A 33 5.893 -1.356 -9.042 1.00 0.00 H new ATOM 440 N ARG A 34 -0.948 -3.626 -7.699 1.00 0.00 N ATOM 441 CA ARG A 34 -2.173 -3.551 -8.477 1.00 0.00 C ATOM 442 C ARG A 34 -3.314 -3.005 -7.619 1.00 0.00 C ATOM 443 O ARG A 34 -4.020 -2.085 -8.030 1.00 0.00 O ATOM 444 CB ARG A 34 -2.564 -4.927 -9.020 1.00 0.00 C ATOM 445 CG ARG A 34 -2.772 -4.879 -10.535 1.00 0.00 C ATOM 446 CD ARG A 34 -2.555 -6.258 -11.162 1.00 0.00 C ATOM 447 NE ARG A 34 -1.400 -6.218 -12.086 1.00 0.00 N ATOM 448 CZ ARG A 34 -1.384 -5.536 -13.240 1.00 0.00 C ATOM 449 NH1 ARG A 34 -2.460 -4.834 -13.618 1.00 0.00 N ATOM 450 NH2 ARG A 34 -0.292 -5.556 -14.015 1.00 0.00 N ATOM 0 H ARG A 34 -0.776 -4.531 -7.261 1.00 0.00 H new ATOM 0 HA ARG A 34 -1.993 -2.879 -9.316 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.786 -5.652 -8.779 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -3.479 -5.267 -8.534 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -3.780 -4.529 -10.756 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.081 -4.161 -10.978 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -2.381 -6.998 -10.381 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -3.451 -6.567 -11.700 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.564 -6.742 -11.829 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -3.292 -4.818 -13.028 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -2.448 -4.315 -14.496 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.528 -6.090 -13.727 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.280 -5.037 -14.893 1.00 0.00 H new ATOM 461 N ASP A 35 -3.461 -3.594 -6.441 1.00 0.00 N ATOM 462 CA ASP A 35 -4.506 -3.178 -5.521 1.00 0.00 C ATOM 463 C ASP A 35 -4.472 -1.656 -5.373 1.00 0.00 C ATOM 464 O ASP A 35 -5.515 -1.004 -5.384 1.00 0.00 O ATOM 465 CB ASP A 35 -4.298 -3.794 -4.137 1.00 0.00 C ATOM 466 CG ASP A 35 -4.563 -5.298 -4.051 1.00 0.00 C ATOM 467 OD1 ASP A 35 -5.111 -5.834 -5.038 1.00 0.00 O ATOM 468 OD2 ASP A 35 -4.212 -5.877 -3.001 1.00 0.00 O ATOM 0 H ASP A 35 -2.874 -4.356 -6.103 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.463 -3.512 -5.923 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -3.272 -3.603 -3.821 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.950 -3.284 -3.428 1.00 0.00 H new ATOM 472 N LEU A 36 -3.262 -1.134 -5.236 1.00 0.00 N ATOM 473 CA LEU A 36 -3.078 0.300 -5.084 1.00 0.00 C ATOM 474 C LEU A 36 -3.663 1.016 -6.303 1.00 0.00 C ATOM 475 O LEU A 36 -4.271 2.077 -6.172 1.00 0.00 O ATOM 476 CB LEU A 36 -1.606 0.627 -4.827 1.00 0.00 C ATOM 477 CG LEU A 36 -1.059 0.224 -3.456 1.00 0.00 C ATOM 478 CD1 LEU A 36 0.445 0.493 -3.365 1.00 0.00 C ATOM 479 CD2 LEU A 36 -1.834 0.915 -2.333 1.00 0.00 C ATOM 0 H LEU A 36 -2.399 -1.678 -5.227 1.00 0.00 H new ATOM 0 HA LEU A 36 -3.618 0.663 -4.210 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -1.006 0.137 -5.594 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -1.466 1.701 -4.951 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.202 -0.850 -3.333 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.809 0.198 -2.381 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.965 -0.082 -4.131 1.00 0.00 H new ATOM 0 HD13 LEU A 36 0.635 1.555 -3.518 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -1.426 0.612 -1.369 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.745 1.996 -2.441 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -2.885 0.630 -2.388 1.00 0.00 H new ATOM 490 N ALA A 37 -3.458 0.407 -7.462 1.00 0.00 N ATOM 491 CA ALA A 37 -3.957 0.974 -8.704 1.00 0.00 C ATOM 492 C ALA A 37 -5.488 0.956 -8.689 1.00 0.00 C ATOM 493 O ALA A 37 -6.128 1.731 -9.396 1.00 0.00 O ATOM 494 CB ALA A 37 -3.377 0.199 -9.889 1.00 0.00 C ATOM 0 H ALA A 37 -2.953 -0.473 -7.567 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.640 2.012 -8.807 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -3.751 0.624 -10.820 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.289 0.267 -9.871 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.677 -0.847 -9.822 1.00 0.00 H new ATOM 500 N LYS A 38 -6.028 0.060 -7.875 1.00 0.00 N ATOM 501 CA LYS A 38 -7.471 -0.069 -7.758 1.00 0.00 C ATOM 502 C LYS A 38 -8.017 1.091 -6.925 1.00 0.00 C ATOM 503 O LYS A 38 -9.036 1.686 -7.275 1.00 0.00 O ATOM 504 CB LYS A 38 -7.842 -1.448 -7.209 1.00 0.00 C ATOM 505 CG LYS A 38 -7.228 -2.561 -8.061 1.00 0.00 C ATOM 506 CD LYS A 38 -8.276 -3.190 -8.981 1.00 0.00 C ATOM 507 CE LYS A 38 -8.326 -2.468 -10.329 1.00 0.00 C ATOM 508 NZ LYS A 38 -7.393 -3.100 -11.289 1.00 0.00 N ATOM 0 H LYS A 38 -5.493 -0.583 -7.291 1.00 0.00 H new ATOM 0 HA LYS A 38 -7.940 -0.005 -8.740 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -7.494 -1.539 -6.180 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -8.926 -1.556 -7.190 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -6.410 -2.157 -8.658 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -6.802 -3.327 -7.413 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -8.043 -4.243 -9.137 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -9.256 -3.147 -8.505 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -9.341 -2.496 -10.726 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -8.065 -1.418 -10.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -7.439 -2.598 -12.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -6.424 -3.051 -10.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -7.660 -4.095 -11.429 1.00 0.00 H new ATOM 518 N THR A 39 -7.315 1.380 -5.839 1.00 0.00 N ATOM 519 CA THR A 39 -7.718 2.460 -4.954 1.00 0.00 C ATOM 520 C THR A 39 -6.629 3.532 -4.891 1.00 0.00 C ATOM 521 O THR A 39 -6.808 4.635 -5.404 1.00 0.00 O ATOM 522 CB THR A 39 -8.053 1.852 -3.590 1.00 0.00 C ATOM 523 OG1 THR A 39 -6.805 1.353 -3.117 1.00 0.00 O ATOM 524 CG2 THR A 39 -8.935 0.608 -3.703 1.00 0.00 C ATOM 0 H THR A 39 -6.470 0.886 -5.552 1.00 0.00 H new ATOM 0 HA THR A 39 -8.608 2.967 -5.327 1.00 0.00 H new ATOM 0 HB THR A 39 -8.557 2.597 -2.974 1.00 0.00 H new ATOM 0 HG1 THR A 39 -6.930 0.943 -2.236 1.00 0.00 H new ATOM 0 HG21 THR A 39 -9.142 0.217 -2.707 1.00 0.00 H new ATOM 0 HG22 THR A 39 -9.873 0.870 -4.192 1.00 0.00 H new ATOM 0 HG23 THR A 39 -8.419 -0.151 -4.291 1.00 0.00 H new ATOM 532 N GLY A 40 -5.523 3.170 -4.256 1.00 0.00 N ATOM 533 CA GLY A 40 -4.404 4.088 -4.120 1.00 0.00 C ATOM 534 C GLY A 40 -4.359 4.691 -2.715 1.00 0.00 C ATOM 535 O GLY A 40 -3.712 5.714 -2.495 1.00 0.00 O ATOM 0 H GLY A 40 -5.378 2.254 -3.830 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -3.471 3.563 -4.325 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -4.490 4.884 -4.859 1.00 0.00 H new ATOM 539 N CYS A 41 -5.054 4.032 -1.799 1.00 0.00 N ATOM 540 CA CYS A 41 -5.101 4.490 -0.422 1.00 0.00 C ATOM 541 C CYS A 41 -4.711 3.323 0.487 1.00 0.00 C ATOM 542 O CYS A 41 -5.449 2.343 0.597 1.00 0.00 O ATOM 543 CB CYS A 41 -6.475 5.060 -0.061 1.00 0.00 C ATOM 544 SG CYS A 41 -6.430 6.888 -0.121 1.00 0.00 S ATOM 0 H CYS A 41 -5.589 3.184 -1.985 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.394 5.308 -0.285 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -7.227 4.684 -0.754 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.765 4.728 0.936 1.00 0.00 H new ATOM 0 HG CYS A 41 -7.602 7.361 0.185 1.00 0.00 H new ATOM 549 N VAL A 42 -3.553 3.463 1.114 1.00 0.00 N ATOM 550 CA VAL A 42 -3.056 2.432 2.009 1.00 0.00 C ATOM 551 C VAL A 42 -4.206 1.916 2.875 1.00 0.00 C ATOM 552 O VAL A 42 -4.455 0.713 2.932 1.00 0.00 O ATOM 553 CB VAL A 42 -1.884 2.973 2.831 1.00 0.00 C ATOM 554 CG1 VAL A 42 -0.666 3.234 1.944 1.00 0.00 C ATOM 555 CG2 VAL A 42 -2.288 4.236 3.595 1.00 0.00 C ATOM 0 H VAL A 42 -2.944 4.276 1.020 1.00 0.00 H new ATOM 0 HA VAL A 42 -2.673 1.585 1.440 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.608 2.213 3.562 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.152 3.618 2.553 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -0.358 2.304 1.467 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.923 3.967 1.179 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.438 4.600 4.171 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.603 5.004 2.888 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -3.112 4.005 4.271 1.00 0.00 H new ATOM 565 N ASP A 43 -4.879 2.853 3.528 1.00 0.00 N ATOM 566 CA ASP A 43 -5.998 2.508 4.389 1.00 0.00 C ATOM 567 C ASP A 43 -7.005 1.671 3.598 1.00 0.00 C ATOM 568 O ASP A 43 -7.315 0.543 3.979 1.00 0.00 O ATOM 569 CB ASP A 43 -6.716 3.764 4.889 1.00 0.00 C ATOM 570 CG ASP A 43 -7.726 3.527 6.013 1.00 0.00 C ATOM 571 OD1 ASP A 43 -7.418 2.686 6.885 1.00 0.00 O ATOM 572 OD2 ASP A 43 -8.784 4.192 5.975 1.00 0.00 O ATOM 0 H ASP A 43 -4.671 3.850 3.478 1.00 0.00 H new ATOM 0 HA ASP A 43 -5.609 1.952 5.242 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -5.969 4.477 5.237 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -7.232 4.228 4.049 1.00 0.00 H new ATOM 576 N LEU A 44 -7.488 2.256 2.511 1.00 0.00 N ATOM 577 CA LEU A 44 -8.454 1.578 1.663 1.00 0.00 C ATOM 578 C LEU A 44 -7.986 0.144 1.410 1.00 0.00 C ATOM 579 O LEU A 44 -8.703 -0.809 1.714 1.00 0.00 O ATOM 580 CB LEU A 44 -8.698 2.380 0.383 1.00 0.00 C ATOM 581 CG LEU A 44 -10.116 2.923 0.192 1.00 0.00 C ATOM 582 CD1 LEU A 44 -10.607 3.631 1.457 1.00 0.00 C ATOM 583 CD2 LEU A 44 -10.195 3.828 -1.039 1.00 0.00 C ATOM 0 H LEU A 44 -7.228 3.192 2.198 1.00 0.00 H new ATOM 0 HA LEU A 44 -9.421 1.515 2.162 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -8.003 3.220 0.366 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -8.454 1.747 -0.471 1.00 0.00 H new ATOM 0 HG LEU A 44 -10.784 2.080 0.015 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -11.617 4.007 1.295 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -10.612 2.927 2.289 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -9.943 4.463 1.689 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -11.213 4.201 -1.152 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -9.512 4.669 -0.917 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -9.916 3.260 -1.927 1.00 0.00 H new ATOM 594 N THR A 45 -6.787 0.035 0.858 1.00 0.00 N ATOM 595 CA THR A 45 -6.215 -1.267 0.561 1.00 0.00 C ATOM 596 C THR A 45 -6.547 -2.262 1.674 1.00 0.00 C ATOM 597 O THR A 45 -7.131 -3.314 1.419 1.00 0.00 O ATOM 598 CB THR A 45 -4.712 -1.085 0.338 1.00 0.00 C ATOM 599 OG1 THR A 45 -4.631 -0.273 -0.830 1.00 0.00 O ATOM 600 CG2 THR A 45 -4.017 -2.386 -0.063 1.00 0.00 C ATOM 0 H THR A 45 -6.195 0.828 0.608 1.00 0.00 H new ATOM 0 HA THR A 45 -6.644 -1.688 -0.348 1.00 0.00 H new ATOM 0 HB THR A 45 -4.255 -0.696 1.248 1.00 0.00 H new ATOM 0 HG1 THR A 45 -4.296 0.616 -0.588 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.953 -2.200 -0.209 1.00 0.00 H new ATOM 0 HG22 THR A 45 -4.151 -3.128 0.724 1.00 0.00 H new ATOM 0 HG23 THR A 45 -4.450 -2.759 -0.991 1.00 0.00 H new ATOM 608 N ILE A 46 -6.162 -1.894 2.888 1.00 0.00 N ATOM 609 CA ILE A 46 -6.412 -2.741 4.041 1.00 0.00 C ATOM 610 C ILE A 46 -7.863 -3.225 4.009 1.00 0.00 C ATOM 611 O ILE A 46 -8.126 -4.419 4.148 1.00 0.00 O ATOM 612 CB ILE A 46 -6.036 -2.011 5.333 1.00 0.00 C ATOM 613 CG1 ILE A 46 -4.530 -2.089 5.588 1.00 0.00 C ATOM 614 CG2 ILE A 46 -6.846 -2.542 6.518 1.00 0.00 C ATOM 615 CD1 ILE A 46 -3.931 -0.692 5.762 1.00 0.00 C ATOM 0 H ILE A 46 -5.679 -1.020 3.097 1.00 0.00 H new ATOM 0 HA ILE A 46 -5.779 -3.628 4.006 1.00 0.00 H new ATOM 0 HB ILE A 46 -6.289 -0.957 5.216 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -4.339 -2.684 6.481 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -4.042 -2.597 4.756 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -6.560 -2.007 7.423 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -7.909 -2.392 6.329 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -6.647 -3.606 6.647 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -2.859 -0.776 5.942 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -4.103 -0.107 4.858 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -4.404 -0.196 6.610 1.00 0.00 H new