USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=9 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 90:sc= 0.307 USER MOD Set 1.2: A 250 CYS SG : rot -44:sc= 0.805 USER MOD Set 1.3: A 263 HIS : no HD1:sc= 0.488 K(o=1.5,f=-3.9!) USER MOD Set 1.4: A 267 CYS SG : rot 130:sc= -0.0919 USER MOD Set 2.1: A 256 GLN : amide:sc= 0.843 K(o=2,f=-2.1!) USER MOD Set 2.2: A 259 SER OG : rot 127:sc= 1.19 USER MOD Single : A 245 TYR OH : rot 180:sc= -0.0357 USER MOD Single : A 249 GLN : amide:sc= -0.0864 K(o=-0.086,f=-0.89) USER MOD Single : A 252 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0247) USER MOD Single : A 253 SER OG : rot 180:sc= 0 USER MOD Single : A 255 THR OG1 : rot 180:sc= 0 USER MOD Single : A 264 GLN : amide:sc= -0.0672 K(o=-0.067,f=-1.4!) USER MOD Single : A 266 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 102 N PRO A 244 0.310 6.011 -10.441 1.00 0.00 N ATOM 103 CA PRO A 244 -1.051 5.567 -10.126 1.00 0.00 C ATOM 104 C PRO A 244 -1.067 4.379 -9.171 1.00 0.00 C ATOM 105 O PRO A 244 -0.121 3.592 -9.129 1.00 0.00 O ATOM 106 CB PRO A 244 -1.617 5.165 -11.490 1.00 0.00 C ATOM 107 CG PRO A 244 -0.843 5.971 -12.475 1.00 0.00 C ATOM 108 CD PRO A 244 0.517 6.188 -11.888 1.00 0.00 C ATOM 0 HA PRO A 244 -1.627 6.343 -9.622 1.00 0.00 H new ATOM 0 HB2 PRO A 244 -1.495 4.097 -11.670 1.00 0.00 H new ATOM 0 HB3 PRO A 244 -2.684 5.379 -11.554 1.00 0.00 H new ATOM 0 HG2 PRO A 244 -0.773 5.450 -13.430 1.00 0.00 H new ATOM 0 HG3 PRO A 244 -1.337 6.923 -12.667 1.00 0.00 H new ATOM 0 HD2 PRO A 244 1.240 5.472 -12.279 1.00 0.00 H new ATOM 0 HD3 PRO A 244 0.898 7.183 -12.118 1.00 0.00 H new ATOM 116 N TYR A 245 -2.146 4.254 -8.407 1.00 0.00 N ATOM 117 CA TYR A 245 -2.283 3.162 -7.451 1.00 0.00 C ATOM 118 C TYR A 245 -3.510 2.312 -7.767 1.00 0.00 C ATOM 119 O TYR A 245 -4.423 2.754 -8.466 1.00 0.00 O ATOM 120 CB TYR A 245 -2.384 3.713 -6.027 1.00 0.00 C ATOM 121 CG TYR A 245 -1.099 4.332 -5.525 1.00 0.00 C ATOM 122 CD1 TYR A 245 0.066 3.581 -5.430 1.00 0.00 C ATOM 123 CD2 TYR A 245 -1.050 5.668 -5.148 1.00 0.00 C ATOM 124 CE1 TYR A 245 1.242 4.143 -4.971 1.00 0.00 C ATOM 125 CE2 TYR A 245 0.122 6.239 -4.689 1.00 0.00 C ATOM 126 CZ TYR A 245 1.265 5.472 -4.602 1.00 0.00 C ATOM 127 OH TYR A 245 2.435 6.035 -4.146 1.00 0.00 O ATOM 0 H TYR A 245 -2.939 4.895 -8.431 1.00 0.00 H new ATOM 0 HA TYR A 245 -1.397 2.532 -7.528 1.00 0.00 H new ATOM 0 HB2 TYR A 245 -3.176 4.461 -5.991 1.00 0.00 H new ATOM 0 HB3 TYR A 245 -2.676 2.907 -5.354 1.00 0.00 H new ATOM 0 HD1 TYR A 245 0.052 2.541 -5.720 1.00 0.00 H new ATOM 0 HD2 TYR A 245 -1.943 6.271 -5.215 1.00 0.00 H new ATOM 0 HE1 TYR A 245 2.139 3.545 -4.902 1.00 0.00 H new ATOM 0 HE2 TYR A 245 0.143 7.279 -4.400 1.00 0.00 H new ATOM 0 HH TYR A 245 2.281 6.978 -3.929 1.00 0.00 H new ATOM 137 N LEU A 246 -3.525 1.090 -7.247 1.00 0.00 N ATOM 138 CA LEU A 246 -4.639 0.176 -7.472 1.00 0.00 C ATOM 139 C LEU A 246 -4.741 -0.847 -6.345 1.00 0.00 C ATOM 140 O LEU A 246 -3.805 -1.608 -6.096 1.00 0.00 O ATOM 141 CB LEU A 246 -4.474 -0.541 -8.813 1.00 0.00 C ATOM 142 CG LEU A 246 -4.889 0.251 -10.053 1.00 0.00 C ATOM 143 CD1 LEU A 246 -4.634 -0.560 -11.314 1.00 0.00 C ATOM 144 CD2 LEU A 246 -6.354 0.654 -9.963 1.00 0.00 C ATOM 0 H LEU A 246 -2.778 0.709 -6.666 1.00 0.00 H new ATOM 0 HA LEU A 246 -5.558 0.762 -7.491 1.00 0.00 H new ATOM 0 HB2 LEU A 246 -3.428 -0.828 -8.923 1.00 0.00 H new ATOM 0 HB3 LEU A 246 -5.056 -1.462 -8.784 1.00 0.00 H new ATOM 0 HG LEU A 246 -4.286 1.158 -10.100 1.00 0.00 H new ATOM 0 HD11 LEU A 246 -4.935 0.020 -12.187 1.00 0.00 H new ATOM 0 HD12 LEU A 246 -3.573 -0.798 -11.385 1.00 0.00 H new ATOM 0 HD13 LEU A 246 -5.211 -1.484 -11.275 1.00 0.00 H new ATOM 0 HD21 LEU A 246 -6.632 1.217 -10.854 1.00 0.00 H new ATOM 0 HD22 LEU A 246 -6.973 -0.240 -9.891 1.00 0.00 H new ATOM 0 HD23 LEU A 246 -6.507 1.274 -9.080 1.00 0.00 H new ATOM 156 N CYS A 247 -5.883 -0.861 -5.666 1.00 0.00 N ATOM 157 CA CYS A 247 -6.109 -1.790 -4.567 1.00 0.00 C ATOM 158 C CYS A 247 -6.128 -3.232 -5.068 1.00 0.00 C ATOM 159 O CYS A 247 -6.713 -3.531 -6.107 1.00 0.00 O ATOM 160 CB CYS A 247 -7.428 -1.468 -3.861 1.00 0.00 C ATOM 161 SG CYS A 247 -7.680 -2.379 -2.303 1.00 0.00 S ATOM 0 H CYS A 247 -6.667 -0.238 -5.859 1.00 0.00 H new ATOM 0 HA CYS A 247 -5.288 -1.680 -3.858 1.00 0.00 H new ATOM 0 HB2 CYS A 247 -7.465 -0.398 -3.654 1.00 0.00 H new ATOM 0 HB3 CYS A 247 -8.253 -1.691 -4.537 1.00 0.00 H new ATOM 0 HG CYS A 247 -7.187 -1.693 -1.315 1.00 0.00 H new ATOM 166 N GLY A 248 -5.481 -4.121 -4.320 1.00 0.00 N ATOM 167 CA GLY A 248 -5.436 -5.520 -4.704 1.00 0.00 C ATOM 168 C GLY A 248 -6.542 -6.334 -4.062 1.00 0.00 C ATOM 169 O GLY A 248 -6.423 -7.550 -3.920 1.00 0.00 O ATOM 0 H GLY A 248 -4.988 -3.897 -3.456 1.00 0.00 H new ATOM 0 HA2 GLY A 248 -5.514 -5.598 -5.788 1.00 0.00 H new ATOM 0 HA3 GLY A 248 -4.470 -5.940 -4.423 1.00 0.00 H new ATOM 173 N GLN A 249 -7.619 -5.661 -3.671 1.00 0.00 N ATOM 174 CA GLN A 249 -8.750 -6.330 -3.039 1.00 0.00 C ATOM 175 C GLN A 249 -10.045 -6.035 -3.787 1.00 0.00 C ATOM 176 O GLN A 249 -10.911 -6.901 -3.917 1.00 0.00 O ATOM 177 CB GLN A 249 -8.878 -5.890 -1.579 1.00 0.00 C ATOM 178 CG GLN A 249 -7.761 -6.408 -0.687 1.00 0.00 C ATOM 179 CD GLN A 249 -8.068 -7.771 -0.100 1.00 0.00 C ATOM 180 OE1 GLN A 249 -9.205 -8.055 0.281 1.00 0.00 O ATOM 181 NE2 GLN A 249 -7.054 -8.625 -0.024 1.00 0.00 N ATOM 0 H GLN A 249 -7.732 -4.653 -3.781 1.00 0.00 H new ATOM 0 HA GLN A 249 -8.570 -7.404 -3.073 1.00 0.00 H new ATOM 0 HB2 GLN A 249 -8.890 -4.801 -1.536 1.00 0.00 H new ATOM 0 HB3 GLN A 249 -9.835 -6.235 -1.187 1.00 0.00 H new ATOM 0 HG2 GLN A 249 -6.838 -6.464 -1.263 1.00 0.00 H new ATOM 0 HG3 GLN A 249 -7.589 -5.698 0.122 1.00 0.00 H new ATOM 0 HE21 GLN A 249 -6.128 -8.348 -0.351 1.00 0.00 H new ATOM 0 HE22 GLN A 249 -7.201 -9.558 0.362 1.00 0.00 H new ATOM 190 N CYS A 250 -10.173 -4.806 -4.277 1.00 0.00 N ATOM 191 CA CYS A 250 -11.363 -4.395 -5.012 1.00 0.00 C ATOM 192 C CYS A 250 -11.005 -3.966 -6.432 1.00 0.00 C ATOM 193 O CYS A 250 -11.713 -4.286 -7.386 1.00 0.00 O ATOM 194 CB CYS A 250 -12.067 -3.249 -4.284 1.00 0.00 C ATOM 195 SG CYS A 250 -10.960 -1.889 -3.792 1.00 0.00 S ATOM 0 H CYS A 250 -9.466 -4.077 -4.178 1.00 0.00 H new ATOM 0 HA CYS A 250 -12.037 -5.250 -5.069 1.00 0.00 H new ATOM 0 HB2 CYS A 250 -12.850 -2.850 -4.928 1.00 0.00 H new ATOM 0 HB3 CYS A 250 -12.557 -3.645 -3.394 1.00 0.00 H new ATOM 0 HG CYS A 250 -9.874 -2.380 -3.272 1.00 0.00 H new ATOM 200 N GLY A 251 -9.898 -3.240 -6.564 1.00 0.00 N ATOM 201 CA GLY A 251 -9.465 -2.779 -7.869 1.00 0.00 C ATOM 202 C GLY A 251 -9.757 -1.308 -8.091 1.00 0.00 C ATOM 203 O GLY A 251 -9.856 -0.852 -9.231 1.00 0.00 O ATOM 0 H GLY A 251 -9.294 -2.964 -5.790 1.00 0.00 H new ATOM 0 HA2 GLY A 251 -8.394 -2.954 -7.976 1.00 0.00 H new ATOM 0 HA3 GLY A 251 -9.962 -3.366 -8.641 1.00 0.00 H new ATOM 207 N LYS A 252 -9.897 -0.563 -7.000 1.00 0.00 N ATOM 208 CA LYS A 252 -10.180 0.865 -7.079 1.00 0.00 C ATOM 209 C LYS A 252 -8.911 1.655 -7.380 1.00 0.00 C ATOM 210 O LYS A 252 -7.825 1.086 -7.492 1.00 0.00 O ATOM 211 CB LYS A 252 -10.800 1.356 -5.769 1.00 0.00 C ATOM 212 CG LYS A 252 -12.318 1.305 -5.758 1.00 0.00 C ATOM 213 CD LYS A 252 -12.867 1.324 -4.342 1.00 0.00 C ATOM 214 CE LYS A 252 -14.294 0.800 -4.289 1.00 0.00 C ATOM 215 NZ LYS A 252 -15.221 1.634 -5.103 1.00 0.00 N ATOM 0 H LYS A 252 -9.819 -0.925 -6.050 1.00 0.00 H new ATOM 0 HA LYS A 252 -10.888 1.025 -7.892 1.00 0.00 H new ATOM 0 HB2 LYS A 252 -10.419 0.751 -4.947 1.00 0.00 H new ATOM 0 HB3 LYS A 252 -10.478 2.381 -5.586 1.00 0.00 H new ATOM 0 HG2 LYS A 252 -12.715 2.154 -6.314 1.00 0.00 H new ATOM 0 HG3 LYS A 252 -12.656 0.403 -6.268 1.00 0.00 H new ATOM 0 HD2 LYS A 252 -12.232 0.718 -3.696 1.00 0.00 H new ATOM 0 HD3 LYS A 252 -12.838 2.342 -3.953 1.00 0.00 H new ATOM 0 HE2 LYS A 252 -14.317 -0.228 -4.651 1.00 0.00 H new ATOM 0 HE3 LYS A 252 -14.636 0.781 -3.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 252 -16.198 1.307 -4.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 252 -15.143 2.628 -4.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 252 -14.971 1.550 -6.109 1.00 0.00 H new ATOM 229 N SER A 253 -9.055 2.971 -7.509 1.00 0.00 N ATOM 230 CA SER A 253 -7.920 3.839 -7.800 1.00 0.00 C ATOM 231 C SER A 253 -7.648 4.785 -6.635 1.00 0.00 C ATOM 232 O SER A 253 -8.539 5.082 -5.840 1.00 0.00 O ATOM 233 CB SER A 253 -8.179 4.643 -9.075 1.00 0.00 C ATOM 234 OG SER A 253 -7.736 3.938 -10.222 1.00 0.00 O ATOM 0 H SER A 253 -9.946 3.459 -7.417 1.00 0.00 H new ATOM 0 HA SER A 253 -7.042 3.210 -7.948 1.00 0.00 H new ATOM 0 HB2 SER A 253 -9.244 4.856 -9.164 1.00 0.00 H new ATOM 0 HB3 SER A 253 -7.666 5.603 -9.014 1.00 0.00 H new ATOM 0 HG SER A 253 -7.915 4.473 -11.024 1.00 0.00 H new ATOM 240 N PHE A 254 -6.409 5.257 -6.541 1.00 0.00 N ATOM 241 CA PHE A 254 -6.017 6.169 -5.473 1.00 0.00 C ATOM 242 C PHE A 254 -4.871 7.071 -5.922 1.00 0.00 C ATOM 243 O PHE A 254 -3.875 6.602 -6.474 1.00 0.00 O ATOM 244 CB PHE A 254 -5.604 5.383 -4.227 1.00 0.00 C ATOM 245 CG PHE A 254 -6.725 4.587 -3.622 1.00 0.00 C ATOM 246 CD1 PHE A 254 -7.565 5.156 -2.678 1.00 0.00 C ATOM 247 CD2 PHE A 254 -6.939 3.271 -3.998 1.00 0.00 C ATOM 248 CE1 PHE A 254 -8.596 4.425 -2.119 1.00 0.00 C ATOM 249 CE2 PHE A 254 -7.970 2.536 -3.443 1.00 0.00 C ATOM 250 CZ PHE A 254 -8.800 3.114 -2.503 1.00 0.00 C ATOM 0 H PHE A 254 -5.659 5.023 -7.192 1.00 0.00 H new ATOM 0 HA PHE A 254 -6.876 6.795 -5.231 1.00 0.00 H new ATOM 0 HB2 PHE A 254 -4.789 4.708 -4.487 1.00 0.00 H new ATOM 0 HB3 PHE A 254 -5.218 6.077 -3.481 1.00 0.00 H new ATOM 0 HD1 PHE A 254 -7.412 6.182 -2.376 1.00 0.00 H new ATOM 0 HD2 PHE A 254 -6.293 2.814 -4.733 1.00 0.00 H new ATOM 0 HE1 PHE A 254 -9.242 4.879 -1.382 1.00 0.00 H new ATOM 0 HE2 PHE A 254 -8.126 1.511 -3.744 1.00 0.00 H new ATOM 0 HZ PHE A 254 -9.607 2.542 -2.069 1.00 0.00 H new ATOM 260 N THR A 255 -5.019 8.371 -5.682 1.00 0.00 N ATOM 261 CA THR A 255 -3.999 9.339 -6.062 1.00 0.00 C ATOM 262 C THR A 255 -2.982 9.535 -4.943 1.00 0.00 C ATOM 263 O THR A 255 -1.840 9.919 -5.191 1.00 0.00 O ATOM 264 CB THR A 255 -4.623 10.702 -6.417 1.00 0.00 C ATOM 265 OG1 THR A 255 -5.853 10.508 -7.124 1.00 0.00 O ATOM 266 CG2 THR A 255 -3.670 11.529 -7.267 1.00 0.00 C ATOM 0 H THR A 255 -5.836 8.777 -5.226 1.00 0.00 H new ATOM 0 HA THR A 255 -3.495 8.938 -6.941 1.00 0.00 H new ATOM 0 HB THR A 255 -4.818 11.240 -5.489 1.00 0.00 H new ATOM 0 HG1 THR A 255 -6.244 11.379 -7.345 1.00 0.00 H new ATOM 0 HG21 THR A 255 -4.133 12.487 -7.505 1.00 0.00 H new ATOM 0 HG22 THR A 255 -2.745 11.700 -6.716 1.00 0.00 H new ATOM 0 HG23 THR A 255 -3.448 10.994 -8.190 1.00 0.00 H new ATOM 274 N GLN A 256 -3.406 9.269 -3.712 1.00 0.00 N ATOM 275 CA GLN A 256 -2.531 9.416 -2.555 1.00 0.00 C ATOM 276 C GLN A 256 -2.020 8.059 -2.082 1.00 0.00 C ATOM 277 O GLN A 256 -2.680 7.037 -2.270 1.00 0.00 O ATOM 278 CB GLN A 256 -3.270 10.121 -1.416 1.00 0.00 C ATOM 279 CG GLN A 256 -3.730 11.527 -1.768 1.00 0.00 C ATOM 280 CD GLN A 256 -4.983 11.936 -1.018 1.00 0.00 C ATOM 281 OE1 GLN A 256 -5.716 11.091 -0.503 1.00 0.00 O ATOM 282 NE2 GLN A 256 -5.236 13.238 -0.953 1.00 0.00 N ATOM 0 H GLN A 256 -4.349 8.951 -3.490 1.00 0.00 H new ATOM 0 HA GLN A 256 -1.675 10.022 -2.854 1.00 0.00 H new ATOM 0 HB2 GLN A 256 -4.137 9.524 -1.132 1.00 0.00 H new ATOM 0 HB3 GLN A 256 -2.617 10.169 -0.545 1.00 0.00 H new ATOM 0 HG2 GLN A 256 -2.931 12.233 -1.545 1.00 0.00 H new ATOM 0 HG3 GLN A 256 -3.917 11.586 -2.840 1.00 0.00 H new ATOM 0 HE21 GLN A 256 -4.601 13.904 -1.394 1.00 0.00 H new ATOM 0 HE22 GLN A 256 -6.065 13.573 -0.462 1.00 0.00 H new ATOM 291 N ARG A 257 -0.842 8.057 -1.467 1.00 0.00 N ATOM 292 CA ARG A 257 -0.242 6.825 -0.969 1.00 0.00 C ATOM 293 C ARG A 257 -0.874 6.411 0.357 1.00 0.00 C ATOM 294 O ARG A 257 -1.010 5.223 0.647 1.00 0.00 O ATOM 295 CB ARG A 257 1.267 7.002 -0.794 1.00 0.00 C ATOM 296 CG ARG A 257 2.052 5.707 -0.929 1.00 0.00 C ATOM 297 CD ARG A 257 3.551 5.957 -0.883 1.00 0.00 C ATOM 298 NE ARG A 257 4.295 4.756 -0.516 1.00 0.00 N ATOM 299 CZ ARG A 257 4.377 4.294 0.727 1.00 0.00 C ATOM 300 NH1 ARG A 257 3.764 4.929 1.716 1.00 0.00 N ATOM 301 NH2 ARG A 257 5.074 3.193 0.982 1.00 0.00 N ATOM 0 H ARG A 257 -0.284 8.895 -1.302 1.00 0.00 H new ATOM 0 HA ARG A 257 -0.426 6.039 -1.701 1.00 0.00 H new ATOM 0 HB2 ARG A 257 1.629 7.715 -1.535 1.00 0.00 H new ATOM 0 HB3 ARG A 257 1.462 7.435 0.187 1.00 0.00 H new ATOM 0 HG2 ARG A 257 1.771 5.025 -0.127 1.00 0.00 H new ATOM 0 HG3 ARG A 257 1.792 5.219 -1.868 1.00 0.00 H new ATOM 0 HD2 ARG A 257 3.890 6.310 -1.857 1.00 0.00 H new ATOM 0 HD3 ARG A 257 3.765 6.749 -0.165 1.00 0.00 H new ATOM 0 HE ARG A 257 4.778 4.244 -1.254 1.00 0.00 H new ATOM 0 HH11 ARG A 257 3.227 5.775 1.524 1.00 0.00 H new ATOM 0 HH12 ARG A 257 3.829 4.572 2.669 1.00 0.00 H new ATOM 0 HH21 ARG A 257 5.547 2.702 0.223 1.00 0.00 H new ATOM 0 HH22 ARG A 257 5.137 2.839 1.936 1.00 0.00 H new ATOM 315 N GLY A 258 -1.257 7.400 1.159 1.00 0.00 N ATOM 316 CA GLY A 258 -1.868 7.118 2.445 1.00 0.00 C ATOM 317 C GLY A 258 -3.277 6.575 2.310 1.00 0.00 C ATOM 318 O GLY A 258 -3.697 5.720 3.090 1.00 0.00 O ATOM 0 H GLY A 258 -1.155 8.391 0.941 1.00 0.00 H new ATOM 0 HA2 GLY A 258 -1.254 6.397 2.985 1.00 0.00 H new ATOM 0 HA3 GLY A 258 -1.889 8.030 3.042 1.00 0.00 H new ATOM 322 N SER A 259 -4.009 7.072 1.318 1.00 0.00 N ATOM 323 CA SER A 259 -5.381 6.635 1.088 1.00 0.00 C ATOM 324 C SER A 259 -5.433 5.136 0.805 1.00 0.00 C ATOM 325 O SER A 259 -6.284 4.422 1.338 1.00 0.00 O ATOM 326 CB SER A 259 -5.995 7.407 -0.082 1.00 0.00 C ATOM 327 OG SER A 259 -6.439 8.688 0.330 1.00 0.00 O ATOM 0 H SER A 259 -3.675 7.777 0.661 1.00 0.00 H new ATOM 0 HA SER A 259 -5.957 6.838 1.991 1.00 0.00 H new ATOM 0 HB2 SER A 259 -5.259 7.513 -0.879 1.00 0.00 H new ATOM 0 HB3 SER A 259 -6.832 6.844 -0.494 1.00 0.00 H new ATOM 0 HG SER A 259 -6.051 9.372 -0.254 1.00 0.00 H new ATOM 333 N LEU A 260 -4.519 4.667 -0.036 1.00 0.00 N ATOM 334 CA LEU A 260 -4.459 3.253 -0.390 1.00 0.00 C ATOM 335 C LEU A 260 -4.162 2.396 0.837 1.00 0.00 C ATOM 336 O LEU A 260 -4.638 1.266 0.947 1.00 0.00 O ATOM 337 CB LEU A 260 -3.391 3.019 -1.460 1.00 0.00 C ATOM 338 CG LEU A 260 -3.199 1.571 -1.912 1.00 0.00 C ATOM 339 CD1 LEU A 260 -4.362 1.126 -2.785 1.00 0.00 C ATOM 340 CD2 LEU A 260 -1.880 1.415 -2.656 1.00 0.00 C ATOM 0 H LEU A 260 -3.809 5.245 -0.486 1.00 0.00 H new ATOM 0 HA LEU A 260 -5.432 2.962 -0.787 1.00 0.00 H new ATOM 0 HB2 LEU A 260 -3.642 3.621 -2.333 1.00 0.00 H new ATOM 0 HB3 LEU A 260 -2.438 3.390 -1.081 1.00 0.00 H new ATOM 0 HG LEU A 260 -3.171 0.935 -1.027 1.00 0.00 H new ATOM 0 HD11 LEU A 260 -4.208 0.093 -3.097 1.00 0.00 H new ATOM 0 HD12 LEU A 260 -5.291 1.199 -2.219 1.00 0.00 H new ATOM 0 HD13 LEU A 260 -4.422 1.766 -3.665 1.00 0.00 H new ATOM 0 HD21 LEU A 260 -1.760 0.378 -2.970 1.00 0.00 H new ATOM 0 HD22 LEU A 260 -1.878 2.063 -3.533 1.00 0.00 H new ATOM 0 HD23 LEU A 260 -1.056 1.692 -1.998 1.00 0.00 H new ATOM 352 N ALA A 261 -3.375 2.942 1.757 1.00 0.00 N ATOM 353 CA ALA A 261 -3.018 2.230 2.978 1.00 0.00 C ATOM 354 C ALA A 261 -4.211 2.126 3.921 1.00 0.00 C ATOM 355 O ALA A 261 -4.637 1.028 4.281 1.00 0.00 O ATOM 356 CB ALA A 261 -1.853 2.922 3.671 1.00 0.00 C ATOM 0 H ALA A 261 -2.972 3.876 1.680 1.00 0.00 H new ATOM 0 HA ALA A 261 -2.715 1.219 2.705 1.00 0.00 H new ATOM 0 HB1 ALA A 261 -1.597 2.380 4.581 1.00 0.00 H new ATOM 0 HB2 ALA A 261 -0.991 2.939 3.004 1.00 0.00 H new ATOM 0 HB3 ALA A 261 -2.135 3.944 3.925 1.00 0.00 H new ATOM 362 N VAL A 262 -4.748 3.275 4.319 1.00 0.00 N ATOM 363 CA VAL A 262 -5.893 3.312 5.220 1.00 0.00 C ATOM 364 C VAL A 262 -7.062 2.512 4.657 1.00 0.00 C ATOM 365 O VAL A 262 -7.889 1.990 5.406 1.00 0.00 O ATOM 366 CB VAL A 262 -6.355 4.759 5.482 1.00 0.00 C ATOM 367 CG1 VAL A 262 -7.537 4.777 6.438 1.00 0.00 C ATOM 368 CG2 VAL A 262 -5.205 5.594 6.025 1.00 0.00 C ATOM 0 H VAL A 262 -4.408 4.193 4.031 1.00 0.00 H new ATOM 0 HA VAL A 262 -5.570 2.865 6.160 1.00 0.00 H new ATOM 0 HB VAL A 262 -6.677 5.197 4.537 1.00 0.00 H new ATOM 0 HG11 VAL A 262 -7.849 5.807 6.611 1.00 0.00 H new ATOM 0 HG12 VAL A 262 -8.364 4.215 6.004 1.00 0.00 H new ATOM 0 HG13 VAL A 262 -7.246 4.322 7.385 1.00 0.00 H new ATOM 0 HG21 VAL A 262 -5.548 6.613 6.205 1.00 0.00 H new ATOM 0 HG22 VAL A 262 -4.850 5.160 6.960 1.00 0.00 H new ATOM 0 HG23 VAL A 262 -4.391 5.608 5.300 1.00 0.00 H new ATOM 378 N HIS A 263 -7.125 2.418 3.333 1.00 0.00 N ATOM 379 CA HIS A 263 -8.193 1.679 2.669 1.00 0.00 C ATOM 380 C HIS A 263 -7.969 0.175 2.790 1.00 0.00 C ATOM 381 O HIS A 263 -8.839 -0.554 3.266 1.00 0.00 O ATOM 382 CB HIS A 263 -8.276 2.077 1.195 1.00 0.00 C ATOM 383 CG HIS A 263 -9.224 1.233 0.399 1.00 0.00 C ATOM 384 ND1 HIS A 263 -10.583 1.205 0.631 1.00 0.00 N ATOM 385 CD2 HIS A 263 -9.003 0.384 -0.631 1.00 0.00 C ATOM 386 CE1 HIS A 263 -11.157 0.375 -0.221 1.00 0.00 C ATOM 387 NE2 HIS A 263 -10.219 -0.136 -0.999 1.00 0.00 N ATOM 0 H HIS A 263 -6.449 2.844 2.699 1.00 0.00 H new ATOM 0 HA HIS A 263 -9.134 1.929 3.159 1.00 0.00 H new ATOM 0 HB2 HIS A 263 -8.585 3.120 1.126 1.00 0.00 H new ATOM 0 HB3 HIS A 263 -7.282 2.009 0.752 1.00 0.00 H new ATOM 0 HD2 HIS A 263 -8.047 0.157 -1.080 1.00 0.00 H new ATOM 0 HE1 HIS A 263 -12.212 0.152 -0.273 1.00 0.00 H new ATOM 0 HE2 HIS A 263 -10.373 -0.808 -1.751 1.00 0.00 H new ATOM 395 N GLN A 264 -6.799 -0.282 2.355 1.00 0.00 N ATOM 396 CA GLN A 264 -6.463 -1.700 2.414 1.00 0.00 C ATOM 397 C GLN A 264 -6.681 -2.253 3.818 1.00 0.00 C ATOM 398 O GLN A 264 -6.996 -3.431 3.990 1.00 0.00 O ATOM 399 CB GLN A 264 -5.011 -1.919 1.986 1.00 0.00 C ATOM 400 CG GLN A 264 -4.840 -2.107 0.487 1.00 0.00 C ATOM 401 CD GLN A 264 -3.508 -2.734 0.126 1.00 0.00 C ATOM 402 OE1 GLN A 264 -2.936 -3.497 0.904 1.00 0.00 O ATOM 403 NE2 GLN A 264 -3.006 -2.414 -1.061 1.00 0.00 N ATOM 0 H GLN A 264 -6.068 0.309 1.958 1.00 0.00 H new ATOM 0 HA GLN A 264 -7.121 -2.233 1.728 1.00 0.00 H new ATOM 0 HB2 GLN A 264 -4.414 -1.066 2.307 1.00 0.00 H new ATOM 0 HB3 GLN A 264 -4.617 -2.795 2.501 1.00 0.00 H new ATOM 0 HG2 GLN A 264 -5.647 -2.735 0.109 1.00 0.00 H new ATOM 0 HG3 GLN A 264 -4.929 -1.140 -0.009 1.00 0.00 H new ATOM 0 HE21 GLN A 264 -3.514 -1.777 -1.675 1.00 0.00 H new ATOM 0 HE22 GLN A 264 -2.112 -2.805 -1.359 1.00 0.00 H new ATOM 412 N ARG A 265 -6.511 -1.396 4.819 1.00 0.00 N ATOM 413 CA ARG A 265 -6.688 -1.800 6.209 1.00 0.00 C ATOM 414 C ARG A 265 -8.043 -2.472 6.412 1.00 0.00 C ATOM 415 O ARG A 265 -8.118 -3.618 6.856 1.00 0.00 O ATOM 416 CB ARG A 265 -6.565 -0.587 7.134 1.00 0.00 C ATOM 417 CG ARG A 265 -5.128 -0.197 7.439 1.00 0.00 C ATOM 418 CD ARG A 265 -5.025 0.573 8.746 1.00 0.00 C ATOM 419 NE ARG A 265 -3.704 0.442 9.356 1.00 0.00 N ATOM 420 CZ ARG A 265 -2.612 1.026 8.876 1.00 0.00 C ATOM 421 NH1 ARG A 265 -2.683 1.777 7.786 1.00 0.00 N ATOM 422 NH2 ARG A 265 -1.446 0.860 9.487 1.00 0.00 N ATOM 0 H ARG A 265 -6.251 -0.418 4.694 1.00 0.00 H new ATOM 0 HA ARG A 265 -5.905 -2.518 6.455 1.00 0.00 H new ATOM 0 HB2 ARG A 265 -7.073 0.261 6.676 1.00 0.00 H new ATOM 0 HB3 ARG A 265 -7.081 -0.801 8.070 1.00 0.00 H new ATOM 0 HG2 ARG A 265 -4.510 -1.093 7.494 1.00 0.00 H new ATOM 0 HG3 ARG A 265 -4.734 0.412 6.625 1.00 0.00 H new ATOM 0 HD2 ARG A 265 -5.237 1.626 8.564 1.00 0.00 H new ATOM 0 HD3 ARG A 265 -5.783 0.211 9.441 1.00 0.00 H new ATOM 0 HE ARG A 265 -3.616 -0.129 10.196 1.00 0.00 H new ATOM 0 HH11 ARG A 265 -3.578 1.907 7.314 1.00 0.00 H new ATOM 0 HH12 ARG A 265 -1.843 2.224 7.419 1.00 0.00 H new ATOM 0 HH21 ARG A 265 -1.388 0.283 10.326 1.00 0.00 H new ATOM 0 HH22 ARG A 265 -0.608 1.309 9.117 1.00 0.00 H new ATOM 436 N SER A 266 -9.110 -1.752 6.083 1.00 0.00 N ATOM 437 CA SER A 266 -10.462 -2.277 6.233 1.00 0.00 C ATOM 438 C SER A 266 -10.836 -3.162 5.048 1.00 0.00 C ATOM 439 O SER A 266 -11.527 -4.169 5.203 1.00 0.00 O ATOM 440 CB SER A 266 -11.466 -1.130 6.364 1.00 0.00 C ATOM 441 OG SER A 266 -12.667 -1.570 6.975 1.00 0.00 O ATOM 0 H SER A 266 -9.065 -0.803 5.711 1.00 0.00 H new ATOM 0 HA SER A 266 -10.492 -2.882 7.139 1.00 0.00 H new ATOM 0 HB2 SER A 266 -11.028 -0.325 6.954 1.00 0.00 H new ATOM 0 HB3 SER A 266 -11.685 -0.720 5.378 1.00 0.00 H new ATOM 0 HG SER A 266 -13.291 -0.818 7.048 1.00 0.00 H new ATOM 447 N CYS A 267 -10.375 -2.777 3.862 1.00 0.00 N ATOM 448 CA CYS A 267 -10.660 -3.534 2.649 1.00 0.00 C ATOM 449 C CYS A 267 -10.054 -4.932 2.725 1.00 0.00 C ATOM 450 O CYS A 267 -8.884 -5.132 2.398 1.00 0.00 O ATOM 451 CB CYS A 267 -10.115 -2.796 1.424 1.00 0.00 C ATOM 452 SG CYS A 267 -10.868 -3.315 -0.152 1.00 0.00 S ATOM 0 H CYS A 267 -9.803 -1.945 3.716 1.00 0.00 H new ATOM 0 HA CYS A 267 -11.742 -3.631 2.556 1.00 0.00 H new ATOM 0 HB2 CYS A 267 -10.276 -1.726 1.556 1.00 0.00 H new ATOM 0 HB3 CYS A 267 -9.038 -2.952 1.369 1.00 0.00 H new ATOM 0 HG CYS A 267 -11.251 -2.265 -0.816 1.00 0.00 H new