USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 324 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 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot -156:sc= 0.0217 USER MOD Single : A 25 HIS : no HE2:sc= -9.77! C(o=-9.8!,f=-6.3!) USER MOD Single : A 27 THR OG1 : rot 130:sc= -1.7 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -3.6! C(o=-3.6!,f=-5.5!) USER MOD Single : A 33 ASN : amide:sc= -0.0981 K(o=-0.098,f=-0.79) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -6.64! C(o=-6.6!,f=-6.1!) USER MOD ----------------------------------------------------------------- ATOM 129 N GLN A 10 5.039 -3.173 6.640 1.00 0.00 N ATOM 130 CA GLN A 10 4.556 -3.575 5.330 1.00 0.00 C ATOM 131 C GLN A 10 4.618 -2.397 4.356 1.00 0.00 C ATOM 132 O GLN A 10 5.121 -2.534 3.242 1.00 0.00 O ATOM 133 CB GLN A 10 3.136 -4.139 5.418 1.00 0.00 C ATOM 134 CG GLN A 10 2.942 -5.292 4.431 1.00 0.00 C ATOM 135 CD GLN A 10 2.916 -6.638 5.157 1.00 0.00 C ATOM 136 OE1 GLN A 10 3.930 -7.153 5.599 1.00 0.00 O ATOM 137 NE2 GLN A 10 1.704 -7.176 5.256 1.00 0.00 N ATOM 0 HA GLN A 10 5.204 -4.367 4.954 1.00 0.00 H new ATOM 0 HB2 GLN A 10 2.941 -4.487 6.432 1.00 0.00 H new ATOM 0 HB3 GLN A 10 2.414 -3.350 5.208 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.010 -5.153 3.883 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.748 -5.286 3.697 1.00 0.00 H new ATOM 0 HE21 GLN A 10 0.897 -6.691 4.863 1.00 0.00 H new ATOM 0 HE22 GLN A 10 1.581 -8.074 5.725 1.00 0.00 H new ATOM 146 N CYS A 11 4.101 -1.266 4.812 1.00 0.00 N ATOM 147 CA CYS A 11 4.091 -0.064 3.995 1.00 0.00 C ATOM 148 C CYS A 11 5.133 0.906 4.556 1.00 0.00 C ATOM 149 O CYS A 11 4.869 2.101 4.684 1.00 0.00 O ATOM 150 CB CYS A 11 2.699 0.567 3.934 1.00 0.00 C ATOM 151 SG CYS A 11 1.320 -0.577 4.309 1.00 0.00 S ATOM 0 H CYS A 11 3.686 -1.156 5.737 1.00 0.00 H new ATOM 0 HA CYS A 11 4.348 -0.318 2.967 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.662 1.400 4.636 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.547 0.982 2.938 1.00 0.00 H new ATOM 156 N ALA A 12 6.295 0.356 4.875 1.00 0.00 N ATOM 157 CA ALA A 12 7.378 1.158 5.419 1.00 0.00 C ATOM 158 C ALA A 12 8.375 1.484 4.305 1.00 0.00 C ATOM 159 O ALA A 12 9.585 1.461 4.524 1.00 0.00 O ATOM 160 CB ALA A 12 8.030 0.412 6.585 1.00 0.00 C ATOM 0 H ALA A 12 6.511 -0.635 4.767 1.00 0.00 H new ATOM 0 HA ALA A 12 6.998 2.103 5.808 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.842 1.013 6.993 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.287 0.231 7.362 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.426 -0.540 6.232 1.00 0.00 H new ATOM 166 N VAL A 13 7.830 1.779 3.134 1.00 0.00 N ATOM 167 CA VAL A 13 8.656 2.109 1.985 1.00 0.00 C ATOM 168 C VAL A 13 8.887 3.621 1.946 1.00 0.00 C ATOM 169 O VAL A 13 8.062 4.391 2.435 1.00 0.00 O ATOM 170 CB VAL A 13 8.014 1.568 0.706 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.055 0.885 -0.183 1.00 0.00 C ATOM 172 CG2 VAL A 13 6.861 0.616 1.032 1.00 0.00 C ATOM 0 H VAL A 13 6.826 1.796 2.956 1.00 0.00 H new ATOM 0 HA VAL A 13 9.633 1.633 2.068 1.00 0.00 H new ATOM 0 HB VAL A 13 7.604 2.413 0.153 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.573 0.509 -1.085 1.00 0.00 H new ATOM 0 HG12 VAL A 13 9.827 1.604 -0.457 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.508 0.055 0.359 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.422 0.246 0.106 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.237 -0.224 1.617 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.102 1.147 1.606 1.00 0.00 H new ATOM 182 N PRO A 14 10.042 4.011 1.343 1.00 0.00 N ATOM 183 CA PRO A 14 10.391 5.417 1.233 1.00 0.00 C ATOM 184 C PRO A 14 9.555 6.107 0.153 1.00 0.00 C ATOM 185 O PRO A 14 8.861 7.084 0.430 1.00 0.00 O ATOM 186 CB PRO A 14 11.880 5.429 0.929 1.00 0.00 C ATOM 187 CG PRO A 14 12.214 4.036 0.422 1.00 0.00 C ATOM 188 CD PRO A 14 11.042 3.126 0.752 1.00 0.00 C ATOM 0 HA PRO A 14 10.179 5.976 2.144 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.120 6.185 0.181 1.00 0.00 H new ATOM 0 HB3 PRO A 14 12.459 5.669 1.821 1.00 0.00 H new ATOM 0 HG2 PRO A 14 12.392 4.054 -0.653 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.127 3.668 0.891 1.00 0.00 H new ATOM 0 HD2 PRO A 14 10.658 2.635 -0.142 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.335 2.339 1.447 1.00 0.00 H new ATOM 196 N ALA A 15 9.647 5.570 -1.055 1.00 0.00 N ATOM 197 CA ALA A 15 8.908 6.122 -2.177 1.00 0.00 C ATOM 198 C ALA A 15 9.574 5.688 -3.484 1.00 0.00 C ATOM 199 O ALA A 15 8.941 5.691 -4.539 1.00 0.00 O ATOM 200 CB ALA A 15 8.831 7.644 -2.039 1.00 0.00 C ATOM 0 H ALA A 15 10.222 4.758 -1.281 1.00 0.00 H new ATOM 0 HA ALA A 15 7.886 5.744 -2.186 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.276 8.058 -2.881 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.323 7.900 -1.109 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.839 8.060 -2.028 1.00 0.00 H new ATOM 206 N LYS A 16 10.844 5.326 -3.372 1.00 0.00 N ATOM 207 CA LYS A 16 11.603 4.890 -4.532 1.00 0.00 C ATOM 208 C LYS A 16 11.542 3.365 -4.633 1.00 0.00 C ATOM 209 O LYS A 16 12.095 2.778 -5.561 1.00 0.00 O ATOM 210 CB LYS A 16 13.027 5.447 -4.480 1.00 0.00 C ATOM 211 CG LYS A 16 13.813 4.833 -3.320 1.00 0.00 C ATOM 212 CD LYS A 16 14.573 3.584 -3.772 1.00 0.00 C ATOM 213 CE LYS A 16 14.666 2.560 -2.639 1.00 0.00 C ATOM 214 NZ LYS A 16 16.081 2.230 -2.354 1.00 0.00 N ATOM 0 H LYS A 16 11.366 5.326 -2.496 1.00 0.00 H new ATOM 0 HA LYS A 16 11.163 5.287 -5.447 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.537 5.239 -5.420 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.994 6.531 -4.368 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.515 5.566 -2.923 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.131 4.575 -2.510 1.00 0.00 H new ATOM 0 HD2 LYS A 16 14.070 3.138 -4.630 1.00 0.00 H new ATOM 0 HD3 LYS A 16 15.575 3.862 -4.099 1.00 0.00 H new ATOM 0 HE2 LYS A 16 14.191 2.957 -1.742 1.00 0.00 H new ATOM 0 HE3 LYS A 16 14.123 1.655 -2.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 16.127 1.534 -1.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 16.523 1.831 -3.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.589 3.093 -2.072 1.00 0.00 H new ATOM 228 N ASP A 17 10.864 2.767 -3.664 1.00 0.00 N ATOM 229 CA ASP A 17 10.724 1.321 -3.631 1.00 0.00 C ATOM 230 C ASP A 17 9.250 0.952 -3.815 1.00 0.00 C ATOM 231 O ASP A 17 8.866 -0.200 -3.619 1.00 0.00 O ATOM 232 CB ASP A 17 11.190 0.752 -2.290 1.00 0.00 C ATOM 233 CG ASP A 17 12.510 -0.019 -2.338 1.00 0.00 C ATOM 234 OD1 ASP A 17 12.739 -0.690 -3.368 1.00 0.00 O ATOM 235 OD2 ASP A 17 13.262 0.079 -1.344 1.00 0.00 O ATOM 0 H ASP A 17 10.406 3.258 -2.896 1.00 0.00 H new ATOM 0 HA ASP A 17 11.336 0.905 -4.431 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.292 1.573 -1.580 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.414 0.091 -1.904 1.00 0.00 H new ATOM 240 N ARG A 18 8.465 1.951 -4.190 1.00 0.00 N ATOM 241 CA ARG A 18 7.043 1.746 -4.402 1.00 0.00 C ATOM 242 C ARG A 18 6.802 1.033 -5.735 1.00 0.00 C ATOM 243 O ARG A 18 7.098 1.578 -6.797 1.00 0.00 O ATOM 244 CB ARG A 18 6.288 3.077 -4.401 1.00 0.00 C ATOM 245 CG ARG A 18 6.797 3.995 -3.288 1.00 0.00 C ATOM 246 CD ARG A 18 6.579 3.361 -1.912 1.00 0.00 C ATOM 247 NE ARG A 18 6.765 4.378 -0.852 1.00 0.00 N ATOM 248 CZ ARG A 18 5.984 5.456 -0.701 1.00 0.00 C ATOM 249 NH1 ARG A 18 4.961 5.666 -1.541 1.00 0.00 N ATOM 250 NH2 ARG A 18 6.227 6.325 0.290 1.00 0.00 N ATOM 0 H ARG A 18 8.787 2.905 -4.352 1.00 0.00 H new ATOM 0 HA ARG A 18 6.672 1.130 -3.583 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.409 3.568 -5.366 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.222 2.894 -4.268 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.858 4.197 -3.435 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.280 4.953 -3.337 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.576 2.939 -1.851 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.280 2.539 -1.766 1.00 0.00 H new ATOM 0 HE ARG A 18 7.536 4.250 -0.196 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.777 5.005 -2.296 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.367 6.487 -1.426 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.006 6.165 0.929 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.633 7.146 0.406 1.00 0.00 H new ATOM 264 N VAL A 19 6.268 -0.175 -5.635 1.00 0.00 N ATOM 265 CA VAL A 19 5.985 -0.969 -6.818 1.00 0.00 C ATOM 266 C VAL A 19 4.654 -0.517 -7.424 1.00 0.00 C ATOM 267 O VAL A 19 4.307 -0.913 -8.535 1.00 0.00 O ATOM 268 CB VAL A 19 6.007 -2.458 -6.468 1.00 0.00 C ATOM 269 CG1 VAL A 19 6.022 -3.319 -7.733 1.00 0.00 C ATOM 270 CG2 VAL A 19 7.195 -2.791 -5.564 1.00 0.00 C ATOM 0 H VAL A 19 6.024 -0.624 -4.752 1.00 0.00 H new ATOM 0 HA VAL A 19 6.756 -0.816 -7.573 1.00 0.00 H new ATOM 0 HB VAL A 19 5.094 -2.686 -5.919 1.00 0.00 H new ATOM 0 HG11 VAL A 19 6.038 -4.373 -7.456 1.00 0.00 H new ATOM 0 HG12 VAL A 19 5.130 -3.113 -8.324 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.909 -3.086 -8.321 1.00 0.00 H new ATOM 0 HG21 VAL A 19 7.187 -3.856 -5.330 1.00 0.00 H new ATOM 0 HG22 VAL A 19 8.124 -2.539 -6.076 1.00 0.00 H new ATOM 0 HG23 VAL A 19 7.122 -2.216 -4.641 1.00 0.00 H new ATOM 280 N ASP A 20 3.945 0.307 -6.666 1.00 0.00 N ATOM 281 CA ASP A 20 2.661 0.817 -7.113 1.00 0.00 C ATOM 282 C ASP A 20 1.712 -0.355 -7.368 1.00 0.00 C ATOM 283 O ASP A 20 1.964 -1.184 -8.242 1.00 0.00 O ATOM 284 CB ASP A 20 2.804 1.602 -8.419 1.00 0.00 C ATOM 285 CG ASP A 20 1.495 1.853 -9.170 1.00 0.00 C ATOM 286 OD1 ASP A 20 0.477 2.069 -8.478 1.00 0.00 O ATOM 287 OD2 ASP A 20 1.542 1.823 -10.418 1.00 0.00 O ATOM 0 H ASP A 20 4.236 0.634 -5.745 1.00 0.00 H new ATOM 0 HA ASP A 20 2.272 1.476 -6.337 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.269 2.563 -8.199 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.485 1.062 -9.077 1.00 0.00 H new ATOM 292 N CYS A 21 0.640 -0.388 -6.590 1.00 0.00 N ATOM 293 CA CYS A 21 -0.348 -1.446 -6.720 1.00 0.00 C ATOM 294 C CYS A 21 -1.337 -1.046 -7.817 1.00 0.00 C ATOM 295 O CYS A 21 -1.937 -1.906 -8.460 1.00 0.00 O ATOM 296 CB CYS A 21 -1.052 -1.729 -5.392 1.00 0.00 C ATOM 297 SG CYS A 21 -1.429 -3.493 -5.084 1.00 0.00 S ATOM 0 H CYS A 21 0.434 0.301 -5.867 1.00 0.00 H new ATOM 0 HA CYS A 21 0.146 -2.377 -6.999 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.427 -1.358 -4.579 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.983 -1.162 -5.362 1.00 0.00 H new ATOM 302 N GLY A 22 -1.477 0.259 -7.996 1.00 0.00 N ATOM 303 CA GLY A 22 -2.384 0.783 -9.003 1.00 0.00 C ATOM 304 C GLY A 22 -3.841 0.629 -8.563 1.00 0.00 C ATOM 305 O GLY A 22 -4.473 -0.389 -8.840 1.00 0.00 O ATOM 0 H GLY A 22 -0.978 0.969 -7.461 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.164 1.835 -9.183 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.228 0.259 -9.946 1.00 0.00 H new ATOM 309 N TYR A 23 -4.333 1.655 -7.884 1.00 0.00 N ATOM 310 CA TYR A 23 -5.704 1.647 -7.403 1.00 0.00 C ATOM 311 C TYR A 23 -6.372 3.005 -7.626 1.00 0.00 C ATOM 312 O TYR A 23 -5.710 4.041 -7.581 1.00 0.00 O ATOM 313 CB TYR A 23 -5.621 1.373 -5.900 1.00 0.00 C ATOM 314 CG TYR A 23 -5.698 -0.110 -5.532 1.00 0.00 C ATOM 315 CD1 TYR A 23 -6.885 -0.798 -5.684 1.00 0.00 C ATOM 316 CD2 TYR A 23 -4.581 -0.760 -5.049 1.00 0.00 C ATOM 317 CE1 TYR A 23 -6.958 -2.194 -5.338 1.00 0.00 C ATOM 318 CE2 TYR A 23 -4.654 -2.156 -4.703 1.00 0.00 C ATOM 319 CZ TYR A 23 -5.839 -2.804 -4.864 1.00 0.00 C ATOM 320 OH TYR A 23 -5.907 -4.122 -4.538 1.00 0.00 O ATOM 0 H TYR A 23 -3.806 2.498 -7.655 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.292 0.898 -7.933 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.687 1.784 -5.517 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -6.431 1.903 -5.399 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -7.759 -0.289 -6.063 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -3.652 -0.222 -4.930 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.880 -2.744 -5.452 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.787 -2.677 -4.324 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.213 -4.332 -3.879 1.00 0.00 H new ATOM 330 N PRO A 24 -7.709 2.955 -7.868 1.00 0.00 N ATOM 331 CA PRO A 24 -8.474 4.168 -8.098 1.00 0.00 C ATOM 332 C PRO A 24 -8.704 4.928 -6.790 1.00 0.00 C ATOM 333 O PRO A 24 -8.044 5.932 -6.527 1.00 0.00 O ATOM 334 CB PRO A 24 -9.766 3.702 -8.749 1.00 0.00 C ATOM 335 CG PRO A 24 -9.877 2.218 -8.437 1.00 0.00 C ATOM 336 CD PRO A 24 -8.525 1.746 -7.928 1.00 0.00 C ATOM 0 HA PRO A 24 -7.953 4.877 -8.741 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -10.622 4.249 -8.354 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.746 3.875 -9.825 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.649 2.042 -7.688 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.165 1.661 -9.329 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.612 1.278 -6.947 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -8.087 1.005 -8.597 1.00 0.00 H new ATOM 344 N HIS A 25 -9.642 4.420 -6.005 1.00 0.00 N ATOM 345 CA HIS A 25 -9.967 5.037 -4.731 1.00 0.00 C ATOM 346 C HIS A 25 -9.026 4.507 -3.648 1.00 0.00 C ATOM 347 O HIS A 25 -9.382 3.594 -2.904 1.00 0.00 O ATOM 348 CB HIS A 25 -11.444 4.829 -4.387 1.00 0.00 C ATOM 349 CG HIS A 25 -11.764 3.449 -3.865 1.00 0.00 C ATOM 350 ND1 HIS A 25 -12.816 3.200 -3.000 1.00 0.00 N ATOM 351 CD2 HIS A 25 -11.161 2.247 -4.093 1.00 0.00 C ATOM 352 CE1 HIS A 25 -12.835 1.904 -2.727 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.808 1.315 -3.405 1.00 0.00 N ATOM 0 H HIS A 25 -10.188 3.587 -6.227 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.817 6.115 -4.797 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.740 5.566 -3.641 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -12.044 5.018 -5.277 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -13.466 3.896 -2.635 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.302 2.082 -4.726 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -13.540 1.402 -2.081 1.00 0.00 H new ATOM 362 N VAL A 26 -7.843 5.101 -3.594 1.00 0.00 N ATOM 363 CA VAL A 26 -6.848 4.700 -2.614 1.00 0.00 C ATOM 364 C VAL A 26 -6.977 5.583 -1.371 1.00 0.00 C ATOM 365 O VAL A 26 -7.153 6.796 -1.482 1.00 0.00 O ATOM 366 CB VAL A 26 -5.452 4.746 -3.238 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.307 3.689 -4.335 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.137 6.143 -3.777 1.00 0.00 C ATOM 0 H VAL A 26 -7.551 5.857 -4.213 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.015 3.670 -2.299 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.728 4.519 -2.456 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.306 3.743 -4.762 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.467 2.698 -3.909 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -6.045 3.872 -5.116 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.139 6.147 -4.215 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.869 6.413 -4.539 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.179 6.865 -2.962 1.00 0.00 H new ATOM 378 N THR A 27 -6.884 4.941 -0.216 1.00 0.00 N ATOM 379 CA THR A 27 -6.988 5.653 1.046 1.00 0.00 C ATOM 380 C THR A 27 -6.186 4.933 2.132 1.00 0.00 C ATOM 381 O THR A 27 -5.742 3.803 1.935 1.00 0.00 O ATOM 382 CB THR A 27 -8.472 5.802 1.385 1.00 0.00 C ATOM 383 OG1 THR A 27 -8.816 4.559 1.992 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.354 5.863 0.136 1.00 0.00 C ATOM 0 H THR A 27 -6.738 3.935 -0.128 1.00 0.00 H new ATOM 0 HA THR A 27 -6.555 6.651 0.974 1.00 0.00 H new ATOM 0 HB THR A 27 -8.620 6.704 1.979 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.280 4.726 2.839 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.398 5.969 0.432 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.062 6.717 -0.474 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.232 4.946 -0.441 1.00 0.00 H new ATOM 392 N PRO A 28 -6.021 5.635 3.286 1.00 0.00 N ATOM 393 CA PRO A 28 -5.280 5.074 4.403 1.00 0.00 C ATOM 394 C PRO A 28 -6.106 4.010 5.129 1.00 0.00 C ATOM 395 O PRO A 28 -6.086 3.934 6.357 1.00 0.00 O ATOM 396 CB PRO A 28 -4.939 6.264 5.285 1.00 0.00 C ATOM 397 CG PRO A 28 -5.892 7.375 4.874 1.00 0.00 C ATOM 398 CD PRO A 28 -6.532 6.975 3.555 1.00 0.00 C ATOM 0 HA PRO A 28 -4.375 4.554 4.089 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.060 6.016 6.339 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -3.902 6.568 5.146 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -6.655 7.526 5.638 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.356 8.318 4.768 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.620 6.977 3.626 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.263 7.669 2.758 1.00 0.00 H new ATOM 406 N LYS A 29 -6.812 3.214 4.339 1.00 0.00 N ATOM 407 CA LYS A 29 -7.643 2.158 4.891 1.00 0.00 C ATOM 408 C LYS A 29 -8.301 1.383 3.748 1.00 0.00 C ATOM 409 O LYS A 29 -8.415 0.159 3.807 1.00 0.00 O ATOM 410 CB LYS A 29 -8.640 2.732 5.899 1.00 0.00 C ATOM 411 CG LYS A 29 -8.964 1.711 6.992 1.00 0.00 C ATOM 412 CD LYS A 29 -10.000 0.696 6.505 1.00 0.00 C ATOM 413 CE LYS A 29 -10.759 0.080 7.682 1.00 0.00 C ATOM 414 NZ LYS A 29 -11.822 0.997 8.151 1.00 0.00 N ATOM 0 H LYS A 29 -6.825 3.279 3.321 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.034 1.447 5.450 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.228 3.635 6.350 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.556 3.023 5.385 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.053 1.192 7.291 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.342 2.226 7.875 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.703 1.184 5.830 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.504 -0.090 5.936 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.198 -0.871 7.381 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.067 -0.132 8.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.327 0.563 8.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.396 1.895 8.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.491 1.178 7.376 1.00 0.00 H new ATOM 428 N GLU A 30 -8.717 2.127 2.734 1.00 0.00 N ATOM 429 CA GLU A 30 -9.361 1.525 1.579 1.00 0.00 C ATOM 430 C GLU A 30 -8.315 0.902 0.652 1.00 0.00 C ATOM 431 O GLU A 30 -8.530 -0.177 0.103 1.00 0.00 O ATOM 432 CB GLU A 30 -10.215 2.550 0.831 1.00 0.00 C ATOM 433 CG GLU A 30 -11.041 1.879 -0.269 1.00 0.00 C ATOM 434 CD GLU A 30 -12.539 2.027 0.003 1.00 0.00 C ATOM 435 OE1 GLU A 30 -12.997 3.190 0.041 1.00 0.00 O ATOM 436 OE2 GLU A 30 -13.193 0.975 0.166 1.00 0.00 O ATOM 0 H GLU A 30 -8.621 3.141 2.688 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.025 0.734 1.929 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -10.879 3.056 1.532 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.572 3.314 0.393 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -10.797 2.323 -1.234 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -10.782 0.822 -0.330 1.00 0.00 H new ATOM 443 N CYS A 31 -7.204 1.610 0.507 1.00 0.00 N ATOM 444 CA CYS A 31 -6.124 1.140 -0.344 1.00 0.00 C ATOM 445 C CYS A 31 -5.465 -0.062 0.335 1.00 0.00 C ATOM 446 O CYS A 31 -5.006 -0.985 -0.336 1.00 0.00 O ATOM 447 CB CYS A 31 -5.115 2.251 -0.642 1.00 0.00 C ATOM 448 SG CYS A 31 -3.424 1.668 -1.032 1.00 0.00 S ATOM 0 H CYS A 31 -7.029 2.505 0.964 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.526 0.835 -1.310 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.483 2.841 -1.481 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.065 2.917 0.219 1.00 0.00 H new ATOM 453 N ASN A 32 -5.440 -0.012 1.659 1.00 0.00 N ATOM 454 CA ASN A 32 -4.845 -1.086 2.437 1.00 0.00 C ATOM 455 C ASN A 32 -5.899 -2.163 2.701 1.00 0.00 C ATOM 456 O ASN A 32 -5.599 -3.197 3.297 1.00 0.00 O ATOM 457 CB ASN A 32 -4.343 -0.574 3.789 1.00 0.00 C ATOM 458 CG ASN A 32 -5.312 -0.951 4.912 1.00 0.00 C ATOM 459 OD1 ASN A 32 -6.519 -0.813 4.798 1.00 0.00 O ATOM 460 ND2 ASN A 32 -4.717 -1.434 5.999 1.00 0.00 N ATOM 0 H ASN A 32 -5.822 0.755 2.213 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.006 -1.489 1.870 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.358 -0.992 3.998 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.228 0.509 3.752 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -5.276 -1.715 6.804 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -3.701 -1.523 6.027 1.00 0.00 H new ATOM 467 N ASN A 33 -7.111 -1.884 2.245 1.00 0.00 N ATOM 468 CA ASN A 33 -8.211 -2.817 2.424 1.00 0.00 C ATOM 469 C ASN A 33 -8.427 -3.599 1.127 1.00 0.00 C ATOM 470 O ASN A 33 -8.662 -4.806 1.158 1.00 0.00 O ATOM 471 CB ASN A 33 -9.510 -2.079 2.754 1.00 0.00 C ATOM 472 CG ASN A 33 -10.719 -3.006 2.610 1.00 0.00 C ATOM 473 OD1 ASN A 33 -10.669 -4.185 2.920 1.00 0.00 O ATOM 474 ND2 ASN A 33 -11.804 -2.410 2.125 1.00 0.00 N ATOM 0 H ASN A 33 -7.356 -1.025 1.752 1.00 0.00 H new ATOM 0 HA ASN A 33 -7.957 -3.485 3.247 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.464 -1.691 3.772 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.624 -1.221 2.091 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.663 -2.944 1.992 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -11.777 -1.419 1.886 1.00 0.00 H new ATOM 481 N ARG A 34 -8.341 -2.879 0.018 1.00 0.00 N ATOM 482 CA ARG A 34 -8.525 -3.491 -1.287 1.00 0.00 C ATOM 483 C ARG A 34 -7.555 -4.660 -1.467 1.00 0.00 C ATOM 484 O ARG A 34 -7.823 -5.582 -2.236 1.00 0.00 O ATOM 485 CB ARG A 34 -8.300 -2.474 -2.409 1.00 0.00 C ATOM 486 CG ARG A 34 -9.293 -2.691 -3.552 1.00 0.00 C ATOM 487 CD ARG A 34 -10.728 -2.768 -3.025 1.00 0.00 C ATOM 488 NE ARG A 34 -11.657 -2.142 -3.993 1.00 0.00 N ATOM 489 CZ ARG A 34 -12.958 -1.928 -3.754 1.00 0.00 C ATOM 490 NH1 ARG A 34 -13.492 -2.289 -2.579 1.00 0.00 N ATOM 491 NH2 ARG A 34 -13.725 -1.354 -4.691 1.00 0.00 N ATOM 0 H ARG A 34 -8.146 -1.878 -0.004 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.551 -3.854 -1.341 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.408 -1.463 -2.016 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.281 -2.562 -2.786 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -9.209 -1.876 -4.271 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -9.047 -3.611 -4.083 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -11.008 -3.808 -2.860 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -10.798 -2.262 -2.062 1.00 0.00 H new ATOM 0 HE ARG A 34 -11.284 -1.856 -4.898 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -12.908 -2.727 -1.866 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -14.482 -2.126 -2.397 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -13.318 -1.080 -5.586 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -14.715 -1.191 -4.510 1.00 0.00 H new ATOM 505 N GLY A 35 -6.447 -4.585 -0.744 1.00 0.00 N ATOM 506 CA GLY A 35 -5.435 -5.625 -0.814 1.00 0.00 C ATOM 507 C GLY A 35 -4.093 -5.055 -1.278 1.00 0.00 C ATOM 508 O GLY A 35 -3.679 -5.280 -2.414 1.00 0.00 O ATOM 0 H GLY A 35 -6.228 -3.819 -0.106 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.318 -6.089 0.165 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.759 -6.407 -1.501 1.00 0.00 H new ATOM 512 N CYS A 36 -3.451 -4.329 -0.374 1.00 0.00 N ATOM 513 CA CYS A 36 -2.165 -3.725 -0.677 1.00 0.00 C ATOM 514 C CYS A 36 -1.812 -2.755 0.452 1.00 0.00 C ATOM 515 O CYS A 36 -2.327 -2.876 1.563 1.00 0.00 O ATOM 516 CB CYS A 36 -2.170 -3.035 -2.042 1.00 0.00 C ATOM 517 SG CYS A 36 -0.871 -3.607 -3.197 1.00 0.00 S ATOM 0 H CYS A 36 -3.797 -4.146 0.568 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.402 -4.501 -0.740 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.144 -3.189 -2.507 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.055 -1.962 -1.891 1.00 0.00 H new ATOM 522 N CYS A 37 -0.938 -1.813 0.129 1.00 0.00 N ATOM 523 CA CYS A 37 -0.511 -0.822 1.102 1.00 0.00 C ATOM 524 C CYS A 37 -0.850 0.566 0.555 1.00 0.00 C ATOM 525 O CYS A 37 -0.894 0.764 -0.659 1.00 0.00 O ATOM 526 CB CYS A 37 0.977 -0.958 1.432 1.00 0.00 C ATOM 527 SG CYS A 37 1.354 -2.070 2.836 1.00 0.00 S ATOM 0 H CYS A 37 -0.514 -1.715 -0.793 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.040 -0.980 2.042 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.499 -1.323 0.547 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.378 0.031 1.653 1.00 0.00 H new ATOM 532 N PHE A 38 -1.080 1.490 1.475 1.00 0.00 N ATOM 533 CA PHE A 38 -1.413 2.853 1.100 1.00 0.00 C ATOM 534 C PHE A 38 -0.346 3.834 1.592 1.00 0.00 C ATOM 535 O PHE A 38 0.567 3.449 2.320 1.00 0.00 O ATOM 536 CB PHE A 38 -2.746 3.189 1.772 1.00 0.00 C ATOM 537 CG PHE A 38 -3.160 4.656 1.635 1.00 0.00 C ATOM 538 CD1 PHE A 38 -3.790 5.081 0.507 1.00 0.00 C ATOM 539 CD2 PHE A 38 -2.899 5.533 2.640 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.175 6.442 0.380 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.283 6.894 2.513 1.00 0.00 C ATOM 542 CZ PHE A 38 -3.913 7.320 1.385 1.00 0.00 C ATOM 0 H PHE A 38 -1.042 1.321 2.480 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.472 2.936 0.015 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.526 2.560 1.343 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.681 2.938 2.831 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -3.997 4.384 -0.291 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.399 5.194 3.536 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.676 6.780 -0.515 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.075 7.591 3.312 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.205 8.355 1.288 1.00 0.00 H new ATOM 552 N ASP A 39 -0.498 5.082 1.174 1.00 0.00 N ATOM 553 CA ASP A 39 0.441 6.121 1.562 1.00 0.00 C ATOM 554 C ASP A 39 0.014 7.449 0.935 1.00 0.00 C ATOM 555 O ASP A 39 -0.493 7.476 -0.186 1.00 0.00 O ATOM 556 CB ASP A 39 1.854 5.798 1.071 1.00 0.00 C ATOM 557 CG ASP A 39 2.905 6.865 1.380 1.00 0.00 C ATOM 558 OD1 ASP A 39 2.999 7.819 0.578 1.00 0.00 O ATOM 559 OD2 ASP A 39 3.592 6.703 2.412 1.00 0.00 O ATOM 0 H ASP A 39 -1.257 5.397 0.570 1.00 0.00 H new ATOM 0 HA ASP A 39 0.443 6.184 2.650 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.172 4.856 1.519 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.821 5.643 -0.007 1.00 0.00 H new ATOM 564 N SER A 40 0.234 8.519 1.685 1.00 0.00 N ATOM 565 CA SER A 40 -0.122 9.847 1.217 1.00 0.00 C ATOM 566 C SER A 40 0.995 10.837 1.552 1.00 0.00 C ATOM 567 O SER A 40 0.795 12.050 1.489 1.00 0.00 O ATOM 568 CB SER A 40 -1.445 10.312 1.830 1.00 0.00 C ATOM 569 OG SER A 40 -1.354 10.463 3.244 1.00 0.00 O ATOM 0 H SER A 40 0.655 8.493 2.614 1.00 0.00 H new ATOM 0 HA SER A 40 -0.249 9.805 0.135 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.738 11.261 1.382 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.228 9.592 1.592 1.00 0.00 H new ATOM 0 HG SER A 40 -2.218 10.762 3.597 1.00 0.00 H new ATOM 575 N ARG A 41 2.147 10.284 1.902 1.00 0.00 N ATOM 576 CA ARG A 41 3.296 11.104 2.248 1.00 0.00 C ATOM 577 C ARG A 41 3.672 12.013 1.076 1.00 0.00 C ATOM 578 O ARG A 41 4.035 13.171 1.276 1.00 0.00 O ATOM 579 CB ARG A 41 4.500 10.235 2.617 1.00 0.00 C ATOM 580 CG ARG A 41 5.303 10.867 3.756 1.00 0.00 C ATOM 581 CD ARG A 41 6.790 10.529 3.632 1.00 0.00 C ATOM 582 NE ARG A 41 7.307 10.037 4.929 1.00 0.00 N ATOM 583 CZ ARG A 41 8.604 9.820 5.187 1.00 0.00 C ATOM 584 NH1 ARG A 41 9.524 10.050 4.239 1.00 0.00 N ATOM 585 NH2 ARG A 41 8.982 9.373 6.392 1.00 0.00 N ATOM 0 H ARG A 41 2.310 9.278 1.953 1.00 0.00 H new ATOM 0 HA ARG A 41 3.022 11.712 3.110 1.00 0.00 H new ATOM 0 HB2 ARG A 41 4.160 9.243 2.914 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.140 10.105 1.744 1.00 0.00 H new ATOM 0 HG2 ARG A 41 5.170 11.949 3.743 1.00 0.00 H new ATOM 0 HG3 ARG A 41 4.924 10.511 4.714 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.936 9.772 2.862 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.347 11.412 3.320 1.00 0.00 H new ATOM 0 HE ARG A 41 6.634 9.852 5.673 1.00 0.00 H new ATOM 0 HH11 ARG A 41 9.237 10.390 3.321 1.00 0.00 H new ATOM 0 HH12 ARG A 41 10.511 9.885 4.436 1.00 0.00 H new ATOM 0 HH21 ARG A 41 8.283 9.198 7.113 1.00 0.00 H new ATOM 0 HH22 ARG A 41 9.969 9.208 6.588 1.00 0.00 H new ATOM 599 N ILE A 42 3.571 11.454 -0.121 1.00 0.00 N ATOM 600 CA ILE A 42 3.896 12.200 -1.325 1.00 0.00 C ATOM 601 C ILE A 42 3.119 11.615 -2.506 1.00 0.00 C ATOM 602 O ILE A 42 3.063 10.399 -2.677 1.00 0.00 O ATOM 603 CB ILE A 42 5.410 12.235 -1.541 1.00 0.00 C ATOM 604 CG1 ILE A 42 6.089 11.044 -0.861 1.00 0.00 C ATOM 605 CG2 ILE A 42 5.999 13.570 -1.081 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.582 9.721 -1.438 1.00 0.00 C ATOM 0 H ILE A 42 3.269 10.493 -0.283 1.00 0.00 H new ATOM 0 HA ILE A 42 3.588 13.241 -1.224 1.00 0.00 H new ATOM 0 HB ILE A 42 5.604 12.149 -2.610 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.169 11.112 -0.993 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.896 11.075 0.211 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.076 13.568 -1.246 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.546 14.383 -1.649 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.794 13.712 -0.020 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.080 8.891 -0.937 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.506 9.645 -1.283 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.798 9.683 -2.506 1.00 0.00 H new ATOM 618 N PRO A 43 2.523 12.534 -3.313 1.00 0.00 N ATOM 619 CA PRO A 43 1.752 12.123 -4.474 1.00 0.00 C ATOM 620 C PRO A 43 2.671 11.670 -5.610 1.00 0.00 C ATOM 621 O PRO A 43 2.349 10.731 -6.337 1.00 0.00 O ATOM 622 CB PRO A 43 0.911 13.336 -4.838 1.00 0.00 C ATOM 623 CG PRO A 43 1.578 14.523 -4.162 1.00 0.00 C ATOM 624 CD PRO A 43 2.568 13.983 -3.142 1.00 0.00 C ATOM 0 HA PRO A 43 1.117 11.261 -4.273 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.871 13.474 -5.919 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.116 13.217 -4.494 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.089 15.144 -4.898 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.834 15.153 -3.675 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.571 14.372 -3.319 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.289 14.271 -2.128 1.00 0.00 H new ATOM 632 N GLY A 44 3.797 12.358 -5.728 1.00 0.00 N ATOM 633 CA GLY A 44 4.765 12.038 -6.763 1.00 0.00 C ATOM 634 C GLY A 44 4.905 10.524 -6.934 1.00 0.00 C ATOM 635 O GLY A 44 5.083 10.035 -8.049 1.00 0.00 O ATOM 0 H GLY A 44 4.061 13.136 -5.124 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.455 12.487 -7.707 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.733 12.470 -6.507 1.00 0.00 H new ATOM 639 N VAL A 45 4.821 9.824 -5.812 1.00 0.00 N ATOM 640 CA VAL A 45 4.936 8.376 -5.824 1.00 0.00 C ATOM 641 C VAL A 45 3.537 7.757 -5.805 1.00 0.00 C ATOM 642 O VAL A 45 2.546 8.460 -5.614 1.00 0.00 O ATOM 643 CB VAL A 45 5.811 7.911 -4.658 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.897 8.941 -4.343 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.962 7.614 -3.420 1.00 0.00 C ATOM 0 H VAL A 45 4.675 10.233 -4.889 1.00 0.00 H new ATOM 0 HA VAL A 45 5.428 8.040 -6.737 1.00 0.00 H new ATOM 0 HB VAL A 45 6.303 6.986 -4.957 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.505 8.586 -3.511 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.529 9.083 -5.219 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.432 9.889 -4.074 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.608 7.285 -2.606 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.429 8.516 -3.119 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.243 6.828 -3.652 1.00 0.00 H new ATOM 655 N PRO A 46 3.500 6.413 -6.011 1.00 0.00 N ATOM 656 CA PRO A 46 2.238 5.692 -6.020 1.00 0.00 C ATOM 657 C PRO A 46 1.693 5.524 -4.600 1.00 0.00 C ATOM 658 O PRO A 46 2.005 4.546 -3.923 1.00 0.00 O ATOM 659 CB PRO A 46 2.548 4.367 -6.698 1.00 0.00 C ATOM 660 CG PRO A 46 4.057 4.204 -6.625 1.00 0.00 C ATOM 661 CD PRO A 46 4.653 5.548 -6.240 1.00 0.00 C ATOM 0 HA PRO A 46 1.452 6.225 -6.556 1.00 0.00 H new ATOM 0 HB2 PRO A 46 2.042 3.543 -6.195 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.205 4.368 -7.733 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.324 3.444 -5.891 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.452 3.872 -7.585 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.270 5.466 -5.345 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.291 5.940 -7.032 1.00 0.00 H new ATOM 669 N TRP A 47 0.887 6.493 -4.192 1.00 0.00 N ATOM 670 CA TRP A 47 0.295 6.465 -2.865 1.00 0.00 C ATOM 671 C TRP A 47 0.076 5.002 -2.476 1.00 0.00 C ATOM 672 O TRP A 47 0.561 4.552 -1.439 1.00 0.00 O ATOM 673 CB TRP A 47 -0.989 7.294 -2.820 1.00 0.00 C ATOM 674 CG TRP A 47 -0.768 8.767 -2.470 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.314 9.519 -2.715 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.699 9.641 -1.798 1.00 0.00 C ATOM 677 NE1 TRP A 47 0.149 10.809 -2.251 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.114 10.885 -1.676 1.00 0.00 C ATOM 679 CE3 TRP A 47 -2.993 9.388 -1.309 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.749 11.974 -1.068 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.614 10.488 -0.704 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.039 11.746 -0.573 1.00 0.00 C ATOM 0 H TRP A 47 0.630 7.303 -4.757 1.00 0.00 H new ATOM 0 HA TRP A 47 0.963 6.923 -2.135 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.483 7.232 -3.790 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.667 6.855 -2.088 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.203 9.161 -3.213 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.829 11.567 -2.318 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.470 8.423 -1.393 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.270 12.938 -0.985 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.610 10.348 -0.312 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.584 12.544 -0.092 1.00 0.00 H new ATOM 693 N CYS A 48 -0.655 4.299 -3.329 1.00 0.00 N ATOM 694 CA CYS A 48 -0.944 2.896 -3.087 1.00 0.00 C ATOM 695 C CYS A 48 0.127 2.057 -3.786 1.00 0.00 C ATOM 696 O CYS A 48 0.181 2.010 -5.014 1.00 0.00 O ATOM 697 CB CYS A 48 -2.354 2.521 -3.549 1.00 0.00 C ATOM 698 SG CYS A 48 -3.057 1.036 -2.743 1.00 0.00 S ATOM 0 H CYS A 48 -1.056 4.675 -4.188 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.918 2.697 -2.016 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.018 3.366 -3.365 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.337 2.358 -4.627 1.00 0.00 H new ATOM 703 N PHE A 49 0.954 1.415 -2.974 1.00 0.00 N ATOM 704 CA PHE A 49 2.021 0.580 -3.499 1.00 0.00 C ATOM 705 C PHE A 49 2.044 -0.783 -2.804 1.00 0.00 C ATOM 706 O PHE A 49 1.429 -0.958 -1.754 1.00 0.00 O ATOM 707 CB PHE A 49 3.338 1.306 -3.216 1.00 0.00 C ATOM 708 CG PHE A 49 3.452 1.855 -1.792 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.581 1.000 -0.742 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.424 3.197 -1.576 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.687 1.509 0.579 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.530 3.706 -0.254 1.00 0.00 C ATOM 713 CZ PHE A 49 3.659 2.851 0.795 1.00 0.00 C ATOM 0 H PHE A 49 0.907 1.456 -1.956 1.00 0.00 H new ATOM 0 HA PHE A 49 1.870 0.411 -4.565 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.165 0.620 -3.397 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.446 2.130 -3.922 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.603 -0.066 -0.913 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.321 3.876 -2.409 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.790 0.830 1.413 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.508 4.772 -0.082 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.739 3.238 1.800 1.00 0.00 H new ATOM 723 N LYS A 50 2.761 -1.712 -3.419 1.00 0.00 N ATOM 724 CA LYS A 50 2.872 -3.054 -2.872 1.00 0.00 C ATOM 725 C LYS A 50 3.555 -2.988 -1.505 1.00 0.00 C ATOM 726 O LYS A 50 4.189 -1.988 -1.171 1.00 0.00 O ATOM 727 CB LYS A 50 3.574 -3.981 -3.866 1.00 0.00 C ATOM 728 CG LYS A 50 2.895 -3.930 -5.237 1.00 0.00 C ATOM 729 CD LYS A 50 3.373 -5.078 -6.128 1.00 0.00 C ATOM 730 CE LYS A 50 2.526 -6.333 -5.908 1.00 0.00 C ATOM 731 NZ LYS A 50 2.510 -7.169 -7.129 1.00 0.00 N ATOM 0 H LYS A 50 3.270 -1.562 -4.290 1.00 0.00 H new ATOM 0 HA LYS A 50 1.883 -3.484 -2.714 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.620 -3.691 -3.963 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.561 -5.003 -3.487 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.813 -3.987 -5.114 1.00 0.00 H new ATOM 0 HG3 LYS A 50 3.111 -2.976 -5.719 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.319 -4.778 -7.174 1.00 0.00 H new ATOM 0 HD3 LYS A 50 4.419 -5.299 -5.913 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.926 -6.907 -5.072 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.508 -6.049 -5.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.931 -8.016 -6.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 2.107 -6.624 -7.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 3.481 -7.455 -7.367 1.00 0.00 H new ATOM 745 N PRO A 51 3.399 -4.095 -0.730 1.00 0.00 N ATOM 746 CA PRO A 51 3.994 -4.173 0.593 1.00 0.00 C ATOM 747 C PRO A 51 5.503 -4.406 0.504 1.00 0.00 C ATOM 748 O PRO A 51 5.951 -5.360 -0.130 1.00 0.00 O ATOM 749 CB PRO A 51 3.258 -5.306 1.289 1.00 0.00 C ATOM 750 CG PRO A 51 2.608 -6.122 0.184 1.00 0.00 C ATOM 751 CD PRO A 51 2.656 -5.298 -1.093 1.00 0.00 C ATOM 0 HA PRO A 51 3.892 -3.245 1.155 1.00 0.00 H new ATOM 0 HB2 PRO A 51 3.946 -5.918 1.873 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.510 -4.919 1.980 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.133 -7.068 0.048 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.577 -6.364 0.444 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.152 -5.842 -1.897 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.654 -5.053 -1.444 1.00 0.00 H new ATOM 759 N LEU A 52 6.246 -3.517 1.147 1.00 0.00 N ATOM 760 CA LEU A 52 7.696 -3.614 1.147 1.00 0.00 C ATOM 761 C LEU A 52 8.105 -5.086 1.224 1.00 0.00 C ATOM 762 O LEU A 52 7.643 -5.818 2.098 1.00 0.00 O ATOM 763 CB LEU A 52 8.290 -2.752 2.264 1.00 0.00 C ATOM 764 CG LEU A 52 9.776 -2.966 2.558 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.312 -1.882 3.495 1.00 0.00 C ATOM 766 CD2 LEU A 52 10.030 -4.372 3.104 1.00 0.00 C ATOM 0 H LEU A 52 5.871 -2.726 1.671 1.00 0.00 H new ATOM 0 HA LEU A 52 8.104 -3.218 0.217 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.138 -1.704 2.007 1.00 0.00 H new ATOM 0 HB3 LEU A 52 7.728 -2.940 3.179 1.00 0.00 H new ATOM 0 HG LEU A 52 10.325 -2.881 1.620 1.00 0.00 H new ATOM 0 HD11 LEU A 52 11.370 -2.058 3.687 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.186 -0.904 3.030 1.00 0.00 H new ATOM 0 HD13 LEU A 52 9.763 -1.910 4.436 1.00 0.00 H new ATOM 0 HD21 LEU A 52 11.094 -4.498 3.305 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.468 -4.511 4.027 1.00 0.00 H new ATOM 0 HD23 LEU A 52 9.709 -5.111 2.370 1.00 0.00 H new ATOM 778 N GLN A 53 8.966 -5.477 0.296 1.00 0.00 N ATOM 779 CA GLN A 53 9.442 -6.849 0.247 1.00 0.00 C ATOM 780 C GLN A 53 10.294 -7.159 1.480 1.00 0.00 C ATOM 781 O GLN A 53 11.479 -7.466 1.359 1.00 0.00 O ATOM 782 CB GLN A 53 10.225 -7.112 -1.041 1.00 0.00 C ATOM 783 CG GLN A 53 11.087 -5.905 -1.415 1.00 0.00 C ATOM 784 CD GLN A 53 11.949 -5.459 -0.232 1.00 0.00 C ATOM 785 OE1 GLN A 53 12.893 -6.121 0.166 1.00 0.00 O ATOM 786 NE2 GLN A 53 11.573 -4.302 0.305 1.00 0.00 N ATOM 0 H GLN A 53 9.346 -4.868 -0.428 1.00 0.00 H new ATOM 0 HA GLN A 53 8.578 -7.514 0.250 1.00 0.00 H new ATOM 0 HB2 GLN A 53 10.858 -7.990 -0.913 1.00 0.00 H new ATOM 0 HB3 GLN A 53 9.532 -7.334 -1.853 1.00 0.00 H new ATOM 0 HG2 GLN A 53 11.727 -6.158 -2.260 1.00 0.00 H new ATOM 0 HG3 GLN A 53 10.448 -5.082 -1.734 1.00 0.00 H new ATOM 0 HE21 GLN A 53 10.773 -3.798 -0.077 1.00 0.00 H new ATOM 0 HE22 GLN A 53 12.085 -3.918 1.099 1.00 0.00 H new