USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 174 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 Set 1.1: A 247 CYS SG : rot 80:sc= 0.601 USER MOD Set 1.2: A 250 CYS SG : rot -47:sc= 0.702 USER MOD Set 1.3: A 263 HIS : no HD1:sc= 0.672 K(o=1.9,f=-3.2!) USER MOD Set 1.4: A 267 CYS SG : rot -174:sc= -0.0616 USER MOD Single : A 245 TYR OH : rot 30:sc= -0.692 USER MOD Single : A 249 GLN : amide:sc= -0.267 X(o=-0.27,f=-0.0017) USER MOD Single : A 252 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 253 SER OG : rot 180:sc= 0 USER MOD Single : A 255 THR OG1 : rot -49:sc= 0.809 USER MOD Single : A 256 GLN : amide:sc= -0.0374 K(o=-0.037,f=-0.86) USER MOD Single : A 259 SER OG : rot 180:sc= 0 USER MOD Single : A 264 GLN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : A 266 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 102 N PRO A 244 -0.374 5.523 -11.481 1.00 0.00 N ATOM 103 CA PRO A 244 -1.486 5.572 -10.528 1.00 0.00 C ATOM 104 C PRO A 244 -1.513 4.359 -9.605 1.00 0.00 C ATOM 105 O PRO A 244 -0.918 3.324 -9.906 1.00 0.00 O ATOM 106 CB PRO A 244 -2.724 5.588 -11.428 1.00 0.00 C ATOM 107 CG PRO A 244 -2.252 6.176 -12.712 1.00 0.00 C ATOM 108 CD PRO A 244 -0.810 5.800 -12.860 1.00 0.00 C ATOM 0 HA PRO A 244 -1.415 6.433 -9.863 1.00 0.00 H new ATOM 0 HB2 PRO A 244 -3.120 4.583 -11.575 1.00 0.00 H new ATOM 0 HB3 PRO A 244 -3.524 6.185 -10.990 1.00 0.00 H new ATOM 0 HG2 PRO A 244 -2.838 5.796 -13.549 1.00 0.00 H new ATOM 0 HG3 PRO A 244 -2.370 7.260 -12.707 1.00 0.00 H new ATOM 0 HD2 PRO A 244 -0.688 4.927 -13.501 1.00 0.00 H new ATOM 0 HD3 PRO A 244 -0.230 6.607 -13.308 1.00 0.00 H new ATOM 116 N TYR A 245 -2.208 4.492 -8.480 1.00 0.00 N ATOM 117 CA TYR A 245 -2.310 3.407 -7.512 1.00 0.00 C ATOM 118 C TYR A 245 -3.556 2.563 -7.770 1.00 0.00 C ATOM 119 O TYR A 245 -4.504 3.015 -8.413 1.00 0.00 O ATOM 120 CB TYR A 245 -2.345 3.966 -6.089 1.00 0.00 C ATOM 121 CG TYR A 245 -1.223 4.935 -5.792 1.00 0.00 C ATOM 122 CD1 TYR A 245 -1.315 6.270 -6.162 1.00 0.00 C ATOM 123 CD2 TYR A 245 -0.071 4.514 -5.138 1.00 0.00 C ATOM 124 CE1 TYR A 245 -0.291 7.158 -5.893 1.00 0.00 C ATOM 125 CE2 TYR A 245 0.957 5.395 -4.864 1.00 0.00 C ATOM 126 CZ TYR A 245 0.842 6.716 -5.244 1.00 0.00 C ATOM 127 OH TYR A 245 1.863 7.598 -4.973 1.00 0.00 O ATOM 0 H TYR A 245 -2.709 5.341 -8.217 1.00 0.00 H new ATOM 0 HA TYR A 245 -1.432 2.771 -7.623 1.00 0.00 H new ATOM 0 HB2 TYR A 245 -3.299 4.468 -5.928 1.00 0.00 H new ATOM 0 HB3 TYR A 245 -2.296 3.139 -5.381 1.00 0.00 H new ATOM 0 HD1 TYR A 245 -2.202 6.620 -6.669 1.00 0.00 H new ATOM 0 HD2 TYR A 245 0.022 3.480 -4.839 1.00 0.00 H new ATOM 0 HE1 TYR A 245 -0.378 8.193 -6.190 1.00 0.00 H new ATOM 0 HE2 TYR A 245 1.846 5.052 -4.355 1.00 0.00 H new ATOM 0 HH TYR A 245 1.494 8.497 -4.846 1.00 0.00 H new ATOM 137 N LEU A 246 -3.546 1.336 -7.262 1.00 0.00 N ATOM 138 CA LEU A 246 -4.674 0.427 -7.435 1.00 0.00 C ATOM 139 C LEU A 246 -4.717 -0.607 -6.315 1.00 0.00 C ATOM 140 O LEU A 246 -3.688 -1.158 -5.924 1.00 0.00 O ATOM 141 CB LEU A 246 -4.584 -0.276 -8.791 1.00 0.00 C ATOM 142 CG LEU A 246 -5.064 0.530 -9.998 1.00 0.00 C ATOM 143 CD1 LEU A 246 -4.881 -0.268 -11.280 1.00 0.00 C ATOM 144 CD2 LEU A 246 -6.520 0.936 -9.824 1.00 0.00 C ATOM 0 H LEU A 246 -2.769 0.947 -6.727 1.00 0.00 H new ATOM 0 HA LEU A 246 -5.591 1.014 -7.397 1.00 0.00 H new ATOM 0 HB2 LEU A 246 -3.546 -0.563 -8.961 1.00 0.00 H new ATOM 0 HB3 LEU A 246 -5.165 -1.197 -8.740 1.00 0.00 H new ATOM 0 HG LEU A 246 -4.461 1.435 -10.069 1.00 0.00 H new ATOM 0 HD11 LEU A 246 -5.228 0.322 -12.128 1.00 0.00 H new ATOM 0 HD12 LEU A 246 -3.826 -0.507 -11.412 1.00 0.00 H new ATOM 0 HD13 LEU A 246 -5.458 -1.191 -11.220 1.00 0.00 H new ATOM 0 HD21 LEU A 246 -6.844 1.509 -10.693 1.00 0.00 H new ATOM 0 HD22 LEU A 246 -7.138 0.043 -9.727 1.00 0.00 H new ATOM 0 HD23 LEU A 246 -6.623 1.547 -8.927 1.00 0.00 H new ATOM 156 N CYS A 247 -5.915 -0.867 -5.803 1.00 0.00 N ATOM 157 CA CYS A 247 -6.095 -1.836 -4.729 1.00 0.00 C ATOM 158 C CYS A 247 -6.045 -3.263 -5.269 1.00 0.00 C ATOM 159 O CYS A 247 -6.584 -3.553 -6.336 1.00 0.00 O ATOM 160 CB CYS A 247 -7.426 -1.596 -4.014 1.00 0.00 C ATOM 161 SG CYS A 247 -7.646 -2.587 -2.501 1.00 0.00 S ATOM 0 H CYS A 247 -6.777 -0.419 -6.115 1.00 0.00 H new ATOM 0 HA CYS A 247 -5.280 -1.707 -4.017 1.00 0.00 H new ATOM 0 HB2 CYS A 247 -7.503 -0.539 -3.758 1.00 0.00 H new ATOM 0 HB3 CYS A 247 -8.241 -1.818 -4.703 1.00 0.00 H new ATOM 0 HG CYS A 247 -6.997 -2.032 -1.521 1.00 0.00 H new ATOM 166 N GLY A 248 -5.393 -4.150 -4.524 1.00 0.00 N ATOM 167 CA GLY A 248 -5.284 -5.535 -4.943 1.00 0.00 C ATOM 168 C GLY A 248 -6.366 -6.409 -4.342 1.00 0.00 C ATOM 169 O GLY A 248 -6.181 -7.616 -4.184 1.00 0.00 O ATOM 0 H GLY A 248 -4.938 -3.934 -3.637 1.00 0.00 H new ATOM 0 HA2 GLY A 248 -5.341 -5.588 -6.030 1.00 0.00 H new ATOM 0 HA3 GLY A 248 -4.307 -5.923 -4.655 1.00 0.00 H new ATOM 173 N GLN A 249 -7.498 -5.800 -4.003 1.00 0.00 N ATOM 174 CA GLN A 249 -8.612 -6.532 -3.413 1.00 0.00 C ATOM 175 C GLN A 249 -9.915 -6.219 -4.142 1.00 0.00 C ATOM 176 O GLN A 249 -10.727 -7.110 -4.393 1.00 0.00 O ATOM 177 CB GLN A 249 -8.748 -6.186 -1.929 1.00 0.00 C ATOM 178 CG GLN A 249 -7.631 -6.751 -1.068 1.00 0.00 C ATOM 179 CD GLN A 249 -7.875 -6.546 0.414 1.00 0.00 C ATOM 180 OE1 GLN A 249 -8.405 -7.424 1.095 1.00 0.00 O ATOM 181 NE2 GLN A 249 -7.488 -5.382 0.922 1.00 0.00 N ATOM 0 H GLN A 249 -7.667 -4.802 -4.127 1.00 0.00 H new ATOM 0 HA GLN A 249 -8.408 -7.598 -3.513 1.00 0.00 H new ATOM 0 HB2 GLN A 249 -8.768 -5.102 -1.818 1.00 0.00 H new ATOM 0 HB3 GLN A 249 -9.703 -6.562 -1.563 1.00 0.00 H new ATOM 0 HG2 GLN A 249 -7.525 -7.817 -1.271 1.00 0.00 H new ATOM 0 HG3 GLN A 249 -6.689 -6.278 -1.346 1.00 0.00 H new ATOM 0 HE21 GLN A 249 -7.053 -4.683 0.321 1.00 0.00 H new ATOM 0 HE22 GLN A 249 -7.626 -5.187 1.914 1.00 0.00 H new ATOM 190 N CYS A 250 -10.109 -4.948 -4.479 1.00 0.00 N ATOM 191 CA CYS A 250 -11.313 -4.517 -5.178 1.00 0.00 C ATOM 192 C CYS A 250 -10.974 -3.983 -6.567 1.00 0.00 C ATOM 193 O CYS A 250 -11.714 -4.201 -7.525 1.00 0.00 O ATOM 194 CB CYS A 250 -12.040 -3.441 -4.369 1.00 0.00 C ATOM 195 SG CYS A 250 -10.987 -2.035 -3.886 1.00 0.00 S ATOM 0 H CYS A 250 -9.447 -4.198 -4.279 1.00 0.00 H new ATOM 0 HA CYS A 250 -11.967 -5.382 -5.290 1.00 0.00 H new ATOM 0 HB2 CYS A 250 -12.880 -3.068 -4.954 1.00 0.00 H new ATOM 0 HB3 CYS A 250 -12.455 -3.896 -3.470 1.00 0.00 H new ATOM 0 HG CYS A 250 -9.865 -2.479 -3.404 1.00 0.00 H new ATOM 200 N GLY A 251 -9.849 -3.281 -6.666 1.00 0.00 N ATOM 201 CA GLY A 251 -9.431 -2.727 -7.941 1.00 0.00 C ATOM 202 C GLY A 251 -9.768 -1.255 -8.071 1.00 0.00 C ATOM 203 O GLY A 251 -9.966 -0.750 -9.176 1.00 0.00 O ATOM 0 H GLY A 251 -9.220 -3.086 -5.887 1.00 0.00 H new ATOM 0 HA2 GLY A 251 -8.356 -2.862 -8.058 1.00 0.00 H new ATOM 0 HA3 GLY A 251 -9.911 -3.279 -8.749 1.00 0.00 H new ATOM 207 N LYS A 252 -9.834 -0.562 -6.938 1.00 0.00 N ATOM 208 CA LYS A 252 -10.149 0.861 -6.929 1.00 0.00 C ATOM 209 C LYS A 252 -8.889 1.699 -7.120 1.00 0.00 C ATOM 210 O LYS A 252 -7.795 1.288 -6.734 1.00 0.00 O ATOM 211 CB LYS A 252 -10.834 1.244 -5.614 1.00 0.00 C ATOM 212 CG LYS A 252 -11.796 2.411 -5.748 1.00 0.00 C ATOM 213 CD LYS A 252 -12.475 2.728 -4.425 1.00 0.00 C ATOM 214 CE LYS A 252 -13.764 3.508 -4.633 1.00 0.00 C ATOM 215 NZ LYS A 252 -13.528 4.979 -4.635 1.00 0.00 N ATOM 0 H LYS A 252 -9.673 -0.964 -6.014 1.00 0.00 H new ATOM 0 HA LYS A 252 -10.827 1.063 -7.758 1.00 0.00 H new ATOM 0 HB2 LYS A 252 -11.376 0.379 -5.231 1.00 0.00 H new ATOM 0 HB3 LYS A 252 -10.072 1.495 -4.876 1.00 0.00 H new ATOM 0 HG2 LYS A 252 -11.257 3.290 -6.101 1.00 0.00 H new ATOM 0 HG3 LYS A 252 -12.551 2.177 -6.499 1.00 0.00 H new ATOM 0 HD2 LYS A 252 -12.691 1.801 -3.894 1.00 0.00 H new ATOM 0 HD3 LYS A 252 -11.797 3.305 -3.796 1.00 0.00 H new ATOM 0 HE2 LYS A 252 -14.219 3.212 -5.578 1.00 0.00 H new ATOM 0 HE3 LYS A 252 -14.473 3.255 -3.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 252 -14.431 5.475 -4.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 252 -13.117 5.266 -3.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 252 -12.871 5.224 -5.403 1.00 0.00 H new ATOM 229 N SER A 253 -9.051 2.875 -7.718 1.00 0.00 N ATOM 230 CA SER A 253 -7.925 3.770 -7.963 1.00 0.00 C ATOM 231 C SER A 253 -7.823 4.827 -6.868 1.00 0.00 C ATOM 232 O SER A 253 -8.797 5.109 -6.169 1.00 0.00 O ATOM 233 CB SER A 253 -8.071 4.445 -9.328 1.00 0.00 C ATOM 234 OG SER A 253 -9.217 5.278 -9.365 1.00 0.00 O ATOM 0 H SER A 253 -9.951 3.230 -8.042 1.00 0.00 H new ATOM 0 HA SER A 253 -7.011 3.175 -7.956 1.00 0.00 H new ATOM 0 HB2 SER A 253 -7.181 5.036 -9.542 1.00 0.00 H new ATOM 0 HB3 SER A 253 -8.144 3.686 -10.107 1.00 0.00 H new ATOM 0 HG SER A 253 -9.287 5.699 -10.247 1.00 0.00 H new ATOM 240 N PHE A 254 -6.637 5.409 -6.724 1.00 0.00 N ATOM 241 CA PHE A 254 -6.406 6.435 -5.714 1.00 0.00 C ATOM 242 C PHE A 254 -5.317 7.405 -6.163 1.00 0.00 C ATOM 243 O PHE A 254 -4.622 7.163 -7.151 1.00 0.00 O ATOM 244 CB PHE A 254 -6.014 5.791 -4.383 1.00 0.00 C ATOM 245 CG PHE A 254 -7.083 4.908 -3.806 1.00 0.00 C ATOM 246 CD1 PHE A 254 -8.128 5.450 -3.075 1.00 0.00 C ATOM 247 CD2 PHE A 254 -7.043 3.535 -3.995 1.00 0.00 C ATOM 248 CE1 PHE A 254 -9.113 4.639 -2.543 1.00 0.00 C ATOM 249 CE2 PHE A 254 -8.026 2.720 -3.465 1.00 0.00 C ATOM 250 CZ PHE A 254 -9.062 3.273 -2.739 1.00 0.00 C ATOM 0 H PHE A 254 -5.821 5.187 -7.294 1.00 0.00 H new ATOM 0 HA PHE A 254 -7.333 6.993 -5.581 1.00 0.00 H new ATOM 0 HB2 PHE A 254 -5.107 5.204 -4.526 1.00 0.00 H new ATOM 0 HB3 PHE A 254 -5.776 6.576 -3.665 1.00 0.00 H new ATOM 0 HD1 PHE A 254 -8.173 6.518 -2.919 1.00 0.00 H new ATOM 0 HD2 PHE A 254 -6.235 3.097 -4.563 1.00 0.00 H new ATOM 0 HE1 PHE A 254 -9.922 5.073 -1.974 1.00 0.00 H new ATOM 0 HE2 PHE A 254 -7.984 1.652 -3.619 1.00 0.00 H new ATOM 0 HZ PHE A 254 -9.831 2.638 -2.325 1.00 0.00 H new ATOM 260 N THR A 255 -5.175 8.505 -5.431 1.00 0.00 N ATOM 261 CA THR A 255 -4.173 9.513 -5.754 1.00 0.00 C ATOM 262 C THR A 255 -3.332 9.864 -4.531 1.00 0.00 C ATOM 263 O THR A 255 -2.797 10.967 -4.431 1.00 0.00 O ATOM 264 CB THR A 255 -4.824 10.798 -6.300 1.00 0.00 C ATOM 265 OG1 THR A 255 -3.815 11.690 -6.786 1.00 0.00 O ATOM 266 CG2 THR A 255 -5.643 11.490 -5.221 1.00 0.00 C ATOM 0 H THR A 255 -5.741 8.721 -4.610 1.00 0.00 H new ATOM 0 HA THR A 255 -3.531 9.084 -6.523 1.00 0.00 H new ATOM 0 HB THR A 255 -5.489 10.523 -7.118 1.00 0.00 H new ATOM 0 HG1 THR A 255 -3.108 11.781 -6.114 1.00 0.00 H new ATOM 0 HG21 THR A 255 -6.093 12.395 -5.630 1.00 0.00 H new ATOM 0 HG22 THR A 255 -6.429 10.819 -4.874 1.00 0.00 H new ATOM 0 HG23 THR A 255 -4.995 11.753 -4.385 1.00 0.00 H new ATOM 274 N GLN A 256 -3.219 8.917 -3.605 1.00 0.00 N ATOM 275 CA GLN A 256 -2.442 9.127 -2.389 1.00 0.00 C ATOM 276 C GLN A 256 -1.979 7.798 -1.803 1.00 0.00 C ATOM 277 O GLN A 256 -2.769 6.865 -1.654 1.00 0.00 O ATOM 278 CB GLN A 256 -3.270 9.893 -1.356 1.00 0.00 C ATOM 279 CG GLN A 256 -3.325 11.391 -1.610 1.00 0.00 C ATOM 280 CD GLN A 256 -3.767 12.174 -0.389 1.00 0.00 C ATOM 281 OE1 GLN A 256 -3.388 11.854 0.738 1.00 0.00 O ATOM 282 NE2 GLN A 256 -4.572 13.207 -0.607 1.00 0.00 N ATOM 0 H GLN A 256 -3.655 7.998 -3.674 1.00 0.00 H new ATOM 0 HA GLN A 256 -1.562 9.715 -2.647 1.00 0.00 H new ATOM 0 HB2 GLN A 256 -4.285 9.496 -1.350 1.00 0.00 H new ATOM 0 HB3 GLN A 256 -2.853 9.716 -0.365 1.00 0.00 H new ATOM 0 HG2 GLN A 256 -2.341 11.739 -1.923 1.00 0.00 H new ATOM 0 HG3 GLN A 256 -4.011 11.591 -2.433 1.00 0.00 H new ATOM 0 HE21 GLN A 256 -4.861 13.436 -1.558 1.00 0.00 H new ATOM 0 HE22 GLN A 256 -4.901 13.771 0.176 1.00 0.00 H new ATOM 291 N ARG A 257 -0.694 7.718 -1.472 1.00 0.00 N ATOM 292 CA ARG A 257 -0.126 6.502 -0.903 1.00 0.00 C ATOM 293 C ARG A 257 -0.814 6.142 0.410 1.00 0.00 C ATOM 294 O ARG A 257 -1.125 4.979 0.661 1.00 0.00 O ATOM 295 CB ARG A 257 1.377 6.676 -0.673 1.00 0.00 C ATOM 296 CG ARG A 257 2.184 6.767 -1.958 1.00 0.00 C ATOM 297 CD ARG A 257 3.460 7.570 -1.758 1.00 0.00 C ATOM 298 NE ARG A 257 4.651 6.799 -2.104 1.00 0.00 N ATOM 299 CZ ARG A 257 5.170 5.860 -1.321 1.00 0.00 C ATOM 300 NH1 ARG A 257 4.606 5.576 -0.156 1.00 0.00 N ATOM 301 NH2 ARG A 257 6.257 5.201 -1.705 1.00 0.00 N ATOM 0 H ARG A 257 -0.027 8.481 -1.588 1.00 0.00 H new ATOM 0 HA ARG A 257 -0.287 5.690 -1.611 1.00 0.00 H new ATOM 0 HB2 ARG A 257 1.544 7.578 -0.085 1.00 0.00 H new ATOM 0 HB3 ARG A 257 1.745 5.837 -0.082 1.00 0.00 H new ATOM 0 HG2 ARG A 257 2.434 5.764 -2.304 1.00 0.00 H new ATOM 0 HG3 ARG A 257 1.579 7.231 -2.737 1.00 0.00 H new ATOM 0 HD2 ARG A 257 3.421 8.471 -2.370 1.00 0.00 H new ATOM 0 HD3 ARG A 257 3.526 7.893 -0.719 1.00 0.00 H new ATOM 0 HE ARG A 257 5.109 6.992 -2.995 1.00 0.00 H new ATOM 0 HH11 ARG A 257 3.770 6.079 0.142 1.00 0.00 H new ATOM 0 HH12 ARG A 257 5.008 4.854 0.443 1.00 0.00 H new ATOM 0 HH21 ARG A 257 6.694 5.416 -2.601 1.00 0.00 H new ATOM 0 HH22 ARG A 257 6.655 4.480 -1.103 1.00 0.00 H new ATOM 315 N GLY A 258 -1.050 7.150 1.244 1.00 0.00 N ATOM 316 CA GLY A 258 -1.700 6.920 2.521 1.00 0.00 C ATOM 317 C GLY A 258 -3.132 6.446 2.366 1.00 0.00 C ATOM 318 O GLY A 258 -3.627 5.669 3.182 1.00 0.00 O ATOM 0 H GLY A 258 -0.803 8.122 1.058 1.00 0.00 H new ATOM 0 HA2 GLY A 258 -1.134 6.178 3.085 1.00 0.00 H new ATOM 0 HA3 GLY A 258 -1.687 7.841 3.103 1.00 0.00 H new ATOM 322 N SER A 259 -3.799 6.917 1.318 1.00 0.00 N ATOM 323 CA SER A 259 -5.184 6.542 1.061 1.00 0.00 C ATOM 324 C SER A 259 -5.294 5.053 0.745 1.00 0.00 C ATOM 325 O SER A 259 -6.204 4.371 1.219 1.00 0.00 O ATOM 326 CB SER A 259 -5.752 7.364 -0.097 1.00 0.00 C ATOM 327 OG SER A 259 -7.158 7.504 0.018 1.00 0.00 O ATOM 0 H SER A 259 -3.402 7.560 0.632 1.00 0.00 H new ATOM 0 HA SER A 259 -5.763 6.749 1.961 1.00 0.00 H new ATOM 0 HB2 SER A 259 -5.285 8.349 -0.111 1.00 0.00 H new ATOM 0 HB3 SER A 259 -5.508 6.882 -1.044 1.00 0.00 H new ATOM 0 HG SER A 259 -7.496 8.035 -0.733 1.00 0.00 H new ATOM 333 N LEU A 260 -4.361 4.556 -0.059 1.00 0.00 N ATOM 334 CA LEU A 260 -4.351 3.148 -0.440 1.00 0.00 C ATOM 335 C LEU A 260 -4.140 2.255 0.779 1.00 0.00 C ATOM 336 O LEU A 260 -4.714 1.171 0.873 1.00 0.00 O ATOM 337 CB LEU A 260 -3.254 2.886 -1.474 1.00 0.00 C ATOM 338 CG LEU A 260 -3.047 1.426 -1.878 1.00 0.00 C ATOM 339 CD1 LEU A 260 -4.313 0.860 -2.502 1.00 0.00 C ATOM 340 CD2 LEU A 260 -1.874 1.301 -2.840 1.00 0.00 C ATOM 0 H LEU A 260 -3.602 5.107 -0.460 1.00 0.00 H new ATOM 0 HA LEU A 260 -5.320 2.910 -0.879 1.00 0.00 H new ATOM 0 HB2 LEU A 260 -3.483 3.461 -2.371 1.00 0.00 H new ATOM 0 HB3 LEU A 260 -2.313 3.270 -1.081 1.00 0.00 H new ATOM 0 HG LEU A 260 -2.820 0.849 -0.981 1.00 0.00 H new ATOM 0 HD11 LEU A 260 -4.147 -0.180 -2.783 1.00 0.00 H new ATOM 0 HD12 LEU A 260 -5.130 0.915 -1.782 1.00 0.00 H new ATOM 0 HD13 LEU A 260 -4.572 1.439 -3.389 1.00 0.00 H new ATOM 0 HD21 LEU A 260 -1.741 0.255 -3.117 1.00 0.00 H new ATOM 0 HD22 LEU A 260 -2.073 1.891 -3.735 1.00 0.00 H new ATOM 0 HD23 LEU A 260 -0.967 1.667 -2.358 1.00 0.00 H new ATOM 352 N ALA A 261 -3.314 2.720 1.710 1.00 0.00 N ATOM 353 CA ALA A 261 -3.031 1.966 2.925 1.00 0.00 C ATOM 354 C ALA A 261 -4.258 1.897 3.827 1.00 0.00 C ATOM 355 O ALA A 261 -4.754 0.813 4.135 1.00 0.00 O ATOM 356 CB ALA A 261 -1.859 2.588 3.671 1.00 0.00 C ATOM 0 H ALA A 261 -2.829 3.615 1.646 1.00 0.00 H new ATOM 0 HA ALA A 261 -2.766 0.948 2.638 1.00 0.00 H new ATOM 0 HB1 ALA A 261 -1.659 2.015 4.576 1.00 0.00 H new ATOM 0 HB2 ALA A 261 -0.975 2.579 3.033 1.00 0.00 H new ATOM 0 HB3 ALA A 261 -2.103 3.616 3.939 1.00 0.00 H new ATOM 362 N VAL A 262 -4.743 3.061 4.249 1.00 0.00 N ATOM 363 CA VAL A 262 -5.913 3.132 5.116 1.00 0.00 C ATOM 364 C VAL A 262 -7.089 2.370 4.516 1.00 0.00 C ATOM 365 O VAL A 262 -7.953 1.870 5.238 1.00 0.00 O ATOM 366 CB VAL A 262 -6.337 4.591 5.368 1.00 0.00 C ATOM 367 CG1 VAL A 262 -7.493 4.649 6.355 1.00 0.00 C ATOM 368 CG2 VAL A 262 -5.156 5.409 5.869 1.00 0.00 C ATOM 0 H VAL A 262 -4.344 3.967 4.004 1.00 0.00 H new ATOM 0 HA VAL A 262 -5.632 2.674 6.064 1.00 0.00 H new ATOM 0 HB VAL A 262 -6.675 5.021 4.425 1.00 0.00 H new ATOM 0 HG11 VAL A 262 -7.778 5.688 6.520 1.00 0.00 H new ATOM 0 HG12 VAL A 262 -8.343 4.099 5.952 1.00 0.00 H new ATOM 0 HG13 VAL A 262 -7.187 4.202 7.301 1.00 0.00 H new ATOM 0 HG21 VAL A 262 -5.473 6.437 6.042 1.00 0.00 H new ATOM 0 HG22 VAL A 262 -4.787 4.981 6.801 1.00 0.00 H new ATOM 0 HG23 VAL A 262 -4.361 5.395 5.123 1.00 0.00 H new ATOM 378 N HIS A 263 -7.117 2.283 3.189 1.00 0.00 N ATOM 379 CA HIS A 263 -8.187 1.580 2.491 1.00 0.00 C ATOM 380 C HIS A 263 -8.035 0.070 2.644 1.00 0.00 C ATOM 381 O HIS A 263 -8.994 -0.628 2.974 1.00 0.00 O ATOM 382 CB HIS A 263 -8.191 1.956 1.009 1.00 0.00 C ATOM 383 CG HIS A 263 -9.147 1.147 0.188 1.00 0.00 C ATOM 384 ND1 HIS A 263 -10.515 1.307 0.251 1.00 0.00 N ATOM 385 CD2 HIS A 263 -8.926 0.168 -0.720 1.00 0.00 C ATOM 386 CE1 HIS A 263 -11.094 0.460 -0.581 1.00 0.00 C ATOM 387 NE2 HIS A 263 -10.151 -0.242 -1.183 1.00 0.00 N ATOM 0 H HIS A 263 -6.411 2.691 2.576 1.00 0.00 H new ATOM 0 HA HIS A 263 -9.136 1.879 2.937 1.00 0.00 H new ATOM 0 HB2 HIS A 263 -8.444 3.012 0.911 1.00 0.00 H new ATOM 0 HB3 HIS A 263 -7.185 1.831 0.608 1.00 0.00 H new ATOM 0 HD2 HIS A 263 -7.964 -0.219 -1.024 1.00 0.00 H new ATOM 0 HE1 HIS A 263 -12.157 0.359 -0.742 1.00 0.00 H new ATOM 0 HE2 HIS A 263 -10.308 -0.971 -1.879 1.00 0.00 H new ATOM 395 N GLN A 264 -6.826 -0.426 2.403 1.00 0.00 N ATOM 396 CA GLN A 264 -6.551 -1.854 2.513 1.00 0.00 C ATOM 397 C GLN A 264 -6.918 -2.373 3.899 1.00 0.00 C ATOM 398 O GLN A 264 -7.224 -3.554 4.069 1.00 0.00 O ATOM 399 CB GLN A 264 -5.075 -2.133 2.225 1.00 0.00 C ATOM 400 CG GLN A 264 -4.780 -2.390 0.756 1.00 0.00 C ATOM 401 CD GLN A 264 -3.407 -2.992 0.532 1.00 0.00 C ATOM 402 OE1 GLN A 264 -2.519 -2.872 1.377 1.00 0.00 O ATOM 403 NE2 GLN A 264 -3.224 -3.645 -0.610 1.00 0.00 N ATOM 0 H GLN A 264 -6.022 0.139 2.131 1.00 0.00 H new ATOM 0 HA GLN A 264 -7.163 -2.375 1.776 1.00 0.00 H new ATOM 0 HB2 GLN A 264 -4.481 -1.284 2.563 1.00 0.00 H new ATOM 0 HB3 GLN A 264 -4.757 -2.998 2.808 1.00 0.00 H new ATOM 0 HG2 GLN A 264 -5.537 -3.061 0.349 1.00 0.00 H new ATOM 0 HG3 GLN A 264 -4.856 -1.453 0.205 1.00 0.00 H new ATOM 0 HE21 GLN A 264 -3.987 -3.720 -1.282 1.00 0.00 H new ATOM 0 HE22 GLN A 264 -2.320 -4.071 -0.815 1.00 0.00 H new ATOM 412 N ARG A 265 -6.884 -1.485 4.887 1.00 0.00 N ATOM 413 CA ARG A 265 -7.212 -1.855 6.259 1.00 0.00 C ATOM 414 C ARG A 265 -8.637 -2.391 6.351 1.00 0.00 C ATOM 415 O ARG A 265 -8.861 -3.513 6.805 1.00 0.00 O ATOM 416 CB ARG A 265 -7.047 -0.650 7.187 1.00 0.00 C ATOM 417 CG ARG A 265 -5.600 -0.228 7.386 1.00 0.00 C ATOM 418 CD ARG A 265 -5.464 0.775 8.521 1.00 0.00 C ATOM 419 NE ARG A 265 -4.193 1.493 8.466 1.00 0.00 N ATOM 420 CZ ARG A 265 -3.828 2.409 9.357 1.00 0.00 C ATOM 421 NH1 ARG A 265 -4.633 2.716 10.365 1.00 0.00 N ATOM 422 NH2 ARG A 265 -2.656 3.019 9.240 1.00 0.00 N ATOM 0 H ARG A 265 -6.633 -0.504 4.763 1.00 0.00 H new ATOM 0 HA ARG A 265 -6.526 -2.642 6.571 1.00 0.00 H new ATOM 0 HB2 ARG A 265 -7.609 0.191 6.780 1.00 0.00 H new ATOM 0 HB3 ARG A 265 -7.484 -0.887 8.157 1.00 0.00 H new ATOM 0 HG2 ARG A 265 -4.990 -1.106 7.599 1.00 0.00 H new ATOM 0 HG3 ARG A 265 -5.217 0.210 6.464 1.00 0.00 H new ATOM 0 HD2 ARG A 265 -6.286 1.489 8.475 1.00 0.00 H new ATOM 0 HD3 ARG A 265 -5.546 0.256 9.476 1.00 0.00 H new ATOM 0 HE ARG A 265 -3.551 1.280 7.703 1.00 0.00 H new ATOM 0 HH11 ARG A 265 -5.535 2.249 10.458 1.00 0.00 H new ATOM 0 HH12 ARG A 265 -4.350 3.419 11.047 1.00 0.00 H new ATOM 0 HH21 ARG A 265 -2.034 2.785 8.466 1.00 0.00 H new ATOM 0 HH22 ARG A 265 -2.376 3.722 9.924 1.00 0.00 H new ATOM 436 N SER A 266 -9.598 -1.581 5.919 1.00 0.00 N ATOM 437 CA SER A 266 -11.002 -1.972 5.957 1.00 0.00 C ATOM 438 C SER A 266 -11.335 -2.914 4.804 1.00 0.00 C ATOM 439 O SER A 266 -12.162 -3.816 4.943 1.00 0.00 O ATOM 440 CB SER A 266 -11.900 -0.734 5.895 1.00 0.00 C ATOM 441 OG SER A 266 -13.254 -1.074 6.135 1.00 0.00 O ATOM 0 H SER A 266 -9.430 -0.650 5.539 1.00 0.00 H new ATOM 0 HA SER A 266 -11.182 -2.496 6.895 1.00 0.00 H new ATOM 0 HB2 SER A 266 -11.569 -0.003 6.633 1.00 0.00 H new ATOM 0 HB3 SER A 266 -11.808 -0.263 4.916 1.00 0.00 H new ATOM 0 HG SER A 266 -13.807 -0.266 6.091 1.00 0.00 H new ATOM 447 N CYS A 267 -10.686 -2.698 3.665 1.00 0.00 N ATOM 448 CA CYS A 267 -10.912 -3.526 2.487 1.00 0.00 C ATOM 449 C CYS A 267 -10.633 -4.995 2.793 1.00 0.00 C ATOM 450 O CYS A 267 -11.189 -5.889 2.154 1.00 0.00 O ATOM 451 CB CYS A 267 -10.025 -3.057 1.331 1.00 0.00 C ATOM 452 SG CYS A 267 -10.587 -3.615 -0.310 1.00 0.00 S ATOM 0 H CYS A 267 -9.999 -1.956 3.533 1.00 0.00 H new ATOM 0 HA CYS A 267 -11.958 -3.426 2.198 1.00 0.00 H new ATOM 0 HB2 CYS A 267 -9.983 -1.968 1.338 1.00 0.00 H new ATOM 0 HB3 CYS A 267 -9.009 -3.416 1.497 1.00 0.00 H new ATOM 0 HG CYS A 267 -9.709 -3.277 -1.207 1.00 0.00 H new