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= 0.611 USER MOD Set 1.2: A 249 GLN : amide:sc= -0.95 K(o=0.71,f=-1.5!) USER MOD Set 1.3: A 250 CYS SG : rot -47:sc= 0.631 USER MOD Set 1.4: A 263 HIS : no HD1:sc= 0.443 K(o=0.71,f=-2.9) USER MOD Set 1.5: A 267 CYS SG : rot -174:sc= -0.0208 USER MOD Single : A 245 TYR OH : rot 110:sc= -1.18 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 180:sc= 0 USER MOD Single : A 256 GLN : amide:sc= -0.0979 K(o=-0.098,f=-1.3) USER MOD Single : A 259 SER OG : rot 180:sc= 0 USER MOD Single : A 264 GLN : amide:sc= -0.122 K(o=-0.12,f=-1.8!) USER MOD Single : A 266 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 102 N PRO A 244 -0.195 5.655 -11.155 1.00 0.00 N ATOM 103 CA PRO A 244 -1.451 5.500 -10.416 1.00 0.00 C ATOM 104 C PRO A 244 -1.446 4.270 -9.515 1.00 0.00 C ATOM 105 O PRO A 244 -0.708 3.315 -9.756 1.00 0.00 O ATOM 106 CB PRO A 244 -2.498 5.348 -11.522 1.00 0.00 C ATOM 107 CG PRO A 244 -1.906 6.040 -12.701 1.00 0.00 C ATOM 108 CD PRO A 244 -0.420 5.901 -12.590 1.00 0.00 C ATOM 0 HA PRO A 244 -1.636 6.341 -9.748 1.00 0.00 H new ATOM 0 HB2 PRO A 244 -2.697 4.298 -11.738 1.00 0.00 H new ATOM 0 HB3 PRO A 244 -3.447 5.799 -11.233 1.00 0.00 H new ATOM 0 HG2 PRO A 244 -2.266 5.597 -13.629 1.00 0.00 H new ATOM 0 HG3 PRO A 244 -2.195 7.091 -12.716 1.00 0.00 H new ATOM 0 HD2 PRO A 244 -0.049 5.077 -13.200 1.00 0.00 H new ATOM 0 HD3 PRO A 244 0.092 6.803 -12.926 1.00 0.00 H new ATOM 116 N TYR A 245 -2.274 4.300 -8.477 1.00 0.00 N ATOM 117 CA TYR A 245 -2.364 3.188 -7.538 1.00 0.00 C ATOM 118 C TYR A 245 -3.631 2.373 -7.778 1.00 0.00 C ATOM 119 O TYR A 245 -4.590 2.857 -8.381 1.00 0.00 O ATOM 120 CB TYR A 245 -2.341 3.705 -6.099 1.00 0.00 C ATOM 121 CG TYR A 245 -1.090 4.480 -5.753 1.00 0.00 C ATOM 122 CD1 TYR A 245 0.167 3.999 -6.099 1.00 0.00 C ATOM 123 CD2 TYR A 245 -1.164 5.693 -5.080 1.00 0.00 C ATOM 124 CE1 TYR A 245 1.313 4.703 -5.785 1.00 0.00 C ATOM 125 CE2 TYR A 245 -0.023 6.405 -4.763 1.00 0.00 C ATOM 126 CZ TYR A 245 1.213 5.906 -5.118 1.00 0.00 C ATOM 127 OH TYR A 245 2.351 6.611 -4.803 1.00 0.00 O ATOM 0 H TYR A 245 -2.893 5.082 -8.264 1.00 0.00 H new ATOM 0 HA TYR A 245 -1.502 2.540 -7.698 1.00 0.00 H new ATOM 0 HB2 TYR A 245 -3.210 4.343 -5.937 1.00 0.00 H new ATOM 0 HB3 TYR A 245 -2.435 2.860 -5.417 1.00 0.00 H new ATOM 0 HD1 TYR A 245 0.249 3.058 -6.623 1.00 0.00 H new ATOM 0 HD2 TYR A 245 -2.130 6.086 -4.800 1.00 0.00 H new ATOM 0 HE1 TYR A 245 2.282 4.314 -6.060 1.00 0.00 H new ATOM 0 HE2 TYR A 245 -0.099 7.347 -4.240 1.00 0.00 H new ATOM 0 HH TYR A 245 2.397 7.420 -5.354 1.00 0.00 H new ATOM 137 N LEU A 246 -3.628 1.133 -7.301 1.00 0.00 N ATOM 138 CA LEU A 246 -4.777 0.248 -7.462 1.00 0.00 C ATOM 139 C LEU A 246 -4.805 -0.813 -6.367 1.00 0.00 C ATOM 140 O LEU A 246 -3.817 -1.512 -6.139 1.00 0.00 O ATOM 141 CB LEU A 246 -4.741 -0.422 -8.836 1.00 0.00 C ATOM 142 CG LEU A 246 -5.242 0.422 -10.009 1.00 0.00 C ATOM 143 CD1 LEU A 246 -5.112 -0.346 -11.314 1.00 0.00 C ATOM 144 CD2 LEU A 246 -6.685 0.848 -9.780 1.00 0.00 C ATOM 0 H LEU A 246 -2.843 0.717 -6.800 1.00 0.00 H new ATOM 0 HA LEU A 246 -5.682 0.850 -7.382 1.00 0.00 H new ATOM 0 HB2 LEU A 246 -3.714 -0.723 -9.044 1.00 0.00 H new ATOM 0 HB3 LEU A 246 -5.338 -1.333 -8.789 1.00 0.00 H new ATOM 0 HG LEU A 246 -4.625 1.318 -10.077 1.00 0.00 H new ATOM 0 HD11 LEU A 246 -5.473 0.271 -12.137 1.00 0.00 H new ATOM 0 HD12 LEU A 246 -4.066 -0.601 -11.484 1.00 0.00 H new ATOM 0 HD13 LEU A 246 -5.703 -1.260 -11.259 1.00 0.00 H new ATOM 0 HD21 LEU A 246 -7.026 1.448 -10.624 1.00 0.00 H new ATOM 0 HD22 LEU A 246 -7.315 -0.037 -9.686 1.00 0.00 H new ATOM 0 HD23 LEU A 246 -6.749 1.438 -8.866 1.00 0.00 H new ATOM 156 N CYS A 247 -5.944 -0.929 -5.692 1.00 0.00 N ATOM 157 CA CYS A 247 -6.102 -1.906 -4.622 1.00 0.00 C ATOM 158 C CYS A 247 -6.069 -3.328 -5.174 1.00 0.00 C ATOM 159 O CYS A 247 -6.657 -3.616 -6.215 1.00 0.00 O ATOM 160 CB CYS A 247 -7.417 -1.668 -3.876 1.00 0.00 C ATOM 161 SG CYS A 247 -7.616 -2.683 -2.377 1.00 0.00 S ATOM 0 H CYS A 247 -6.771 -0.358 -5.867 1.00 0.00 H new ATOM 0 HA CYS A 247 -5.270 -1.785 -3.928 1.00 0.00 H new ATOM 0 HB2 CYS A 247 -7.480 -0.615 -3.600 1.00 0.00 H new ATOM 0 HB3 CYS A 247 -8.248 -1.871 -4.552 1.00 0.00 H new ATOM 0 HG CYS A 247 -6.944 -2.151 -1.400 1.00 0.00 H new ATOM 166 N GLY A 248 -5.375 -4.216 -4.467 1.00 0.00 N ATOM 167 CA GLY A 248 -5.278 -5.597 -4.901 1.00 0.00 C ATOM 168 C GLY A 248 -6.336 -6.480 -4.268 1.00 0.00 C ATOM 169 O GLY A 248 -6.140 -7.686 -4.123 1.00 0.00 O ATOM 0 H GLY A 248 -4.879 -4.003 -3.602 1.00 0.00 H new ATOM 0 HA2 GLY A 248 -5.374 -5.641 -5.986 1.00 0.00 H new ATOM 0 HA3 GLY A 248 -4.290 -5.984 -4.652 1.00 0.00 H new ATOM 173 N GLN A 249 -7.458 -5.877 -3.891 1.00 0.00 N ATOM 174 CA GLN A 249 -8.550 -6.617 -3.268 1.00 0.00 C ATOM 175 C GLN A 249 -9.877 -6.310 -3.955 1.00 0.00 C ATOM 176 O GLN A 249 -10.702 -7.201 -4.161 1.00 0.00 O ATOM 177 CB GLN A 249 -8.641 -6.276 -1.780 1.00 0.00 C ATOM 178 CG GLN A 249 -7.515 -6.871 -0.949 1.00 0.00 C ATOM 179 CD GLN A 249 -7.731 -6.690 0.540 1.00 0.00 C ATOM 180 OE1 GLN A 249 -8.761 -6.173 0.972 1.00 0.00 O ATOM 181 NE2 GLN A 249 -6.756 -7.116 1.336 1.00 0.00 N ATOM 0 H GLN A 249 -7.635 -4.879 -4.006 1.00 0.00 H new ATOM 0 HA GLN A 249 -8.343 -7.682 -3.377 1.00 0.00 H new ATOM 0 HB2 GLN A 249 -8.634 -5.192 -1.663 1.00 0.00 H new ATOM 0 HB3 GLN A 249 -9.595 -6.632 -1.392 1.00 0.00 H new ATOM 0 HG2 GLN A 249 -7.426 -7.934 -1.173 1.00 0.00 H new ATOM 0 HG3 GLN A 249 -6.572 -6.405 -1.235 1.00 0.00 H new ATOM 0 HE21 GLN A 249 -5.919 -7.539 0.935 1.00 0.00 H new ATOM 0 HE22 GLN A 249 -6.845 -7.020 2.348 1.00 0.00 H new ATOM 190 N CYS A 250 -10.076 -5.044 -4.307 1.00 0.00 N ATOM 191 CA CYS A 250 -11.303 -4.619 -4.969 1.00 0.00 C ATOM 192 C CYS A 250 -11.007 -4.070 -6.362 1.00 0.00 C ATOM 193 O CYS A 250 -11.768 -4.292 -7.303 1.00 0.00 O ATOM 194 CB CYS A 250 -12.017 -3.556 -4.132 1.00 0.00 C ATOM 195 SG CYS A 250 -10.962 -2.148 -3.660 1.00 0.00 S ATOM 0 H CYS A 250 -9.403 -4.295 -4.145 1.00 0.00 H new ATOM 0 HA CYS A 250 -11.952 -5.489 -5.070 1.00 0.00 H new ATOM 0 HB2 CYS A 250 -12.874 -3.182 -4.693 1.00 0.00 H new ATOM 0 HB3 CYS A 250 -12.407 -4.023 -3.228 1.00 0.00 H new ATOM 0 HG CYS A 250 -9.825 -2.589 -3.211 1.00 0.00 H new ATOM 200 N GLY A 251 -9.895 -3.352 -6.485 1.00 0.00 N ATOM 201 CA GLY A 251 -9.517 -2.783 -7.766 1.00 0.00 C ATOM 202 C GLY A 251 -9.860 -1.310 -7.869 1.00 0.00 C ATOM 203 O GLY A 251 -10.115 -0.799 -8.960 1.00 0.00 O ATOM 0 H GLY A 251 -9.249 -3.154 -5.721 1.00 0.00 H new ATOM 0 HA2 GLY A 251 -8.446 -2.915 -7.917 1.00 0.00 H new ATOM 0 HA3 GLY A 251 -10.021 -3.327 -8.565 1.00 0.00 H new ATOM 207 N LYS A 252 -9.868 -0.625 -6.731 1.00 0.00 N ATOM 208 CA LYS A 252 -10.183 0.799 -6.697 1.00 0.00 C ATOM 209 C LYS A 252 -8.940 1.637 -6.976 1.00 0.00 C ATOM 210 O LYS A 252 -7.824 1.243 -6.638 1.00 0.00 O ATOM 211 CB LYS A 252 -10.773 1.179 -5.337 1.00 0.00 C ATOM 212 CG LYS A 252 -11.705 2.377 -5.392 1.00 0.00 C ATOM 213 CD LYS A 252 -12.045 2.883 -4.000 1.00 0.00 C ATOM 214 CE LYS A 252 -13.162 3.914 -4.039 1.00 0.00 C ATOM 215 NZ LYS A 252 -13.773 4.122 -2.697 1.00 0.00 N ATOM 0 H LYS A 252 -9.660 -1.033 -5.819 1.00 0.00 H new ATOM 0 HA LYS A 252 -10.919 1.002 -7.475 1.00 0.00 H new ATOM 0 HB2 LYS A 252 -11.317 0.324 -4.935 1.00 0.00 H new ATOM 0 HB3 LYS A 252 -9.959 1.394 -4.644 1.00 0.00 H new ATOM 0 HG2 LYS A 252 -11.238 3.177 -5.967 1.00 0.00 H new ATOM 0 HG3 LYS A 252 -12.621 2.103 -5.914 1.00 0.00 H new ATOM 0 HD2 LYS A 252 -12.344 2.045 -3.370 1.00 0.00 H new ATOM 0 HD3 LYS A 252 -11.158 3.323 -3.545 1.00 0.00 H new ATOM 0 HE2 LYS A 252 -12.769 4.861 -4.410 1.00 0.00 H new ATOM 0 HE3 LYS A 252 -13.930 3.591 -4.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 252 -14.530 4.832 -2.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 252 -14.171 3.224 -2.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 252 -13.046 4.455 -2.032 1.00 0.00 H new ATOM 229 N SER A 253 -9.141 2.797 -7.595 1.00 0.00 N ATOM 230 CA SER A 253 -8.036 3.690 -7.922 1.00 0.00 C ATOM 231 C SER A 253 -7.885 4.778 -6.863 1.00 0.00 C ATOM 232 O SER A 253 -8.854 5.157 -6.203 1.00 0.00 O ATOM 233 CB SER A 253 -8.256 4.327 -9.295 1.00 0.00 C ATOM 234 OG SER A 253 -9.329 5.251 -9.263 1.00 0.00 O ATOM 0 H SER A 253 -10.059 3.140 -7.880 1.00 0.00 H new ATOM 0 HA SER A 253 -7.120 3.100 -7.946 1.00 0.00 H new ATOM 0 HB2 SER A 253 -7.345 4.834 -9.614 1.00 0.00 H new ATOM 0 HB3 SER A 253 -8.463 3.550 -10.031 1.00 0.00 H new ATOM 0 HG SER A 253 -9.448 5.645 -10.152 1.00 0.00 H new ATOM 240 N PHE A 254 -6.664 5.277 -6.705 1.00 0.00 N ATOM 241 CA PHE A 254 -6.384 6.321 -5.726 1.00 0.00 C ATOM 242 C PHE A 254 -5.380 7.329 -6.277 1.00 0.00 C ATOM 243 O PHE A 254 -4.900 7.193 -7.403 1.00 0.00 O ATOM 244 CB PHE A 254 -5.848 5.705 -4.432 1.00 0.00 C ATOM 245 CG PHE A 254 -6.774 4.692 -3.822 1.00 0.00 C ATOM 246 CD1 PHE A 254 -6.774 3.379 -4.265 1.00 0.00 C ATOM 247 CD2 PHE A 254 -7.644 5.052 -2.805 1.00 0.00 C ATOM 248 CE1 PHE A 254 -7.625 2.444 -3.706 1.00 0.00 C ATOM 249 CE2 PHE A 254 -8.496 4.121 -2.242 1.00 0.00 C ATOM 250 CZ PHE A 254 -8.487 2.816 -2.693 1.00 0.00 C ATOM 0 H PHE A 254 -5.852 4.975 -7.243 1.00 0.00 H new ATOM 0 HA PHE A 254 -7.316 6.844 -5.513 1.00 0.00 H new ATOM 0 HB2 PHE A 254 -4.887 5.232 -4.635 1.00 0.00 H new ATOM 0 HB3 PHE A 254 -5.665 6.500 -3.709 1.00 0.00 H new ATOM 0 HD1 PHE A 254 -6.101 3.083 -5.056 1.00 0.00 H new ATOM 0 HD2 PHE A 254 -7.656 6.071 -2.449 1.00 0.00 H new ATOM 0 HE1 PHE A 254 -7.616 1.424 -4.061 1.00 0.00 H new ATOM 0 HE2 PHE A 254 -9.169 4.414 -1.450 1.00 0.00 H new ATOM 0 HZ PHE A 254 -9.153 2.087 -2.254 1.00 0.00 H new ATOM 260 N THR A 255 -5.067 8.342 -5.475 1.00 0.00 N ATOM 261 CA THR A 255 -4.121 9.374 -5.882 1.00 0.00 C ATOM 262 C THR A 255 -2.973 9.491 -4.886 1.00 0.00 C ATOM 263 O THR A 255 -1.811 9.601 -5.276 1.00 0.00 O ATOM 264 CB THR A 255 -4.810 10.745 -6.016 1.00 0.00 C ATOM 265 OG1 THR A 255 -6.129 10.581 -6.551 1.00 0.00 O ATOM 266 CG2 THR A 255 -4.005 11.670 -6.917 1.00 0.00 C ATOM 0 H THR A 255 -5.455 8.470 -4.540 1.00 0.00 H new ATOM 0 HA THR A 255 -3.727 9.076 -6.854 1.00 0.00 H new ATOM 0 HB THR A 255 -4.873 11.193 -5.024 1.00 0.00 H new ATOM 0 HG1 THR A 255 -6.561 11.457 -6.631 1.00 0.00 H new ATOM 0 HG21 THR A 255 -4.511 12.632 -6.996 1.00 0.00 H new ATOM 0 HG22 THR A 255 -3.012 11.817 -6.493 1.00 0.00 H new ATOM 0 HG23 THR A 255 -3.915 11.225 -7.908 1.00 0.00 H new ATOM 274 N GLN A 256 -3.306 9.465 -3.600 1.00 0.00 N ATOM 275 CA GLN A 256 -2.301 9.568 -2.549 1.00 0.00 C ATOM 276 C GLN A 256 -1.859 8.185 -2.080 1.00 0.00 C ATOM 277 O GLN A 256 -2.533 7.188 -2.338 1.00 0.00 O ATOM 278 CB GLN A 256 -2.849 10.369 -1.366 1.00 0.00 C ATOM 279 CG GLN A 256 -3.091 11.835 -1.685 1.00 0.00 C ATOM 280 CD GLN A 256 -2.952 12.728 -0.467 1.00 0.00 C ATOM 281 OE1 GLN A 256 -2.857 12.246 0.662 1.00 0.00 O ATOM 282 NE2 GLN A 256 -2.940 14.037 -0.691 1.00 0.00 N ATOM 0 H GLN A 256 -4.264 9.374 -3.261 1.00 0.00 H new ATOM 0 HA GLN A 256 -1.435 10.086 -2.960 1.00 0.00 H new ATOM 0 HB2 GLN A 256 -3.785 9.918 -1.035 1.00 0.00 H new ATOM 0 HB3 GLN A 256 -2.149 10.297 -0.534 1.00 0.00 H new ATOM 0 HG2 GLN A 256 -2.385 12.158 -2.450 1.00 0.00 H new ATOM 0 HG3 GLN A 256 -4.090 11.952 -2.104 1.00 0.00 H new ATOM 0 HE21 GLN A 256 -3.021 14.392 -1.644 1.00 0.00 H new ATOM 0 HE22 GLN A 256 -2.849 14.687 0.090 1.00 0.00 H new ATOM 291 N ARG A 257 -0.723 8.134 -1.392 1.00 0.00 N ATOM 292 CA ARG A 257 -0.191 6.873 -0.890 1.00 0.00 C ATOM 293 C ARG A 257 -0.942 6.426 0.360 1.00 0.00 C ATOM 294 O ARG A 257 -1.463 5.312 0.419 1.00 0.00 O ATOM 295 CB ARG A 257 1.301 7.013 -0.578 1.00 0.00 C ATOM 296 CG ARG A 257 2.182 7.039 -1.816 1.00 0.00 C ATOM 297 CD ARG A 257 2.385 8.457 -2.327 1.00 0.00 C ATOM 298 NE ARG A 257 3.500 9.124 -1.660 1.00 0.00 N ATOM 299 CZ ARG A 257 3.893 10.360 -1.945 1.00 0.00 C ATOM 300 NH1 ARG A 257 3.266 11.060 -2.880 1.00 0.00 N ATOM 301 NH2 ARG A 257 4.916 10.899 -1.294 1.00 0.00 N ATOM 0 H ARG A 257 -0.154 8.951 -1.170 1.00 0.00 H new ATOM 0 HA ARG A 257 -0.325 6.117 -1.664 1.00 0.00 H new ATOM 0 HB2 ARG A 257 1.460 7.929 -0.010 1.00 0.00 H new ATOM 0 HB3 ARG A 257 1.609 6.185 0.060 1.00 0.00 H new ATOM 0 HG2 ARG A 257 3.149 6.593 -1.585 1.00 0.00 H new ATOM 0 HG3 ARG A 257 1.729 6.431 -2.599 1.00 0.00 H new ATOM 0 HD2 ARG A 257 2.567 8.433 -3.401 1.00 0.00 H new ATOM 0 HD3 ARG A 257 1.473 9.033 -2.171 1.00 0.00 H new ATOM 0 HE ARG A 257 4.004 8.613 -0.936 1.00 0.00 H new ATOM 0 HH11 ARG A 257 2.479 10.649 -3.383 1.00 0.00 H new ATOM 0 HH12 ARG A 257 3.570 12.009 -3.097 1.00 0.00 H new ATOM 0 HH21 ARG A 257 5.401 10.364 -0.574 1.00 0.00 H new ATOM 0 HH22 ARG A 257 5.217 11.848 -1.514 1.00 0.00 H new ATOM 315 N GLY A 258 -0.994 7.301 1.360 1.00 0.00 N ATOM 316 CA GLY A 258 -1.684 6.978 2.595 1.00 0.00 C ATOM 317 C GLY A 258 -3.118 6.545 2.362 1.00 0.00 C ATOM 318 O GLY A 258 -3.684 5.795 3.157 1.00 0.00 O ATOM 0 H GLY A 258 -0.570 8.228 1.336 1.00 0.00 H new ATOM 0 HA2 GLY A 258 -1.147 6.182 3.110 1.00 0.00 H new ATOM 0 HA3 GLY A 258 -1.673 7.848 3.252 1.00 0.00 H new ATOM 322 N SER A 259 -3.708 7.021 1.271 1.00 0.00 N ATOM 323 CA SER A 259 -5.087 6.684 0.939 1.00 0.00 C ATOM 324 C SER A 259 -5.233 5.188 0.677 1.00 0.00 C ATOM 325 O SER A 259 -6.180 4.554 1.143 1.00 0.00 O ATOM 326 CB SER A 259 -5.547 7.474 -0.288 1.00 0.00 C ATOM 327 OG SER A 259 -6.026 8.756 0.081 1.00 0.00 O ATOM 0 H SER A 259 -3.253 7.641 0.602 1.00 0.00 H new ATOM 0 HA SER A 259 -5.714 6.950 1.790 1.00 0.00 H new ATOM 0 HB2 SER A 259 -4.718 7.580 -0.988 1.00 0.00 H new ATOM 0 HB3 SER A 259 -6.333 6.924 -0.805 1.00 0.00 H new ATOM 0 HG SER A 259 -6.312 9.242 -0.721 1.00 0.00 H new ATOM 333 N LEU A 260 -4.288 4.630 -0.071 1.00 0.00 N ATOM 334 CA LEU A 260 -4.309 3.208 -0.396 1.00 0.00 C ATOM 335 C LEU A 260 -4.110 2.360 0.857 1.00 0.00 C ATOM 336 O LEU A 260 -4.727 1.306 1.010 1.00 0.00 O ATOM 337 CB LEU A 260 -3.223 2.883 -1.423 1.00 0.00 C ATOM 338 CG LEU A 260 -3.027 1.401 -1.746 1.00 0.00 C ATOM 339 CD1 LEU A 260 -4.304 0.806 -2.320 1.00 0.00 C ATOM 340 CD2 LEU A 260 -1.868 1.215 -2.714 1.00 0.00 C ATOM 0 H LEU A 260 -3.497 5.141 -0.464 1.00 0.00 H new ATOM 0 HA LEU A 260 -5.285 2.972 -0.821 1.00 0.00 H new ATOM 0 HB2 LEU A 260 -3.458 3.408 -2.349 1.00 0.00 H new ATOM 0 HB3 LEU A 260 -2.276 3.284 -1.060 1.00 0.00 H new ATOM 0 HG LEU A 260 -2.790 0.876 -0.821 1.00 0.00 H new ATOM 0 HD11 LEU A 260 -4.145 -0.249 -2.544 1.00 0.00 H new ATOM 0 HD12 LEU A 260 -5.110 0.906 -1.593 1.00 0.00 H new ATOM 0 HD13 LEU A 260 -4.572 1.334 -3.235 1.00 0.00 H new ATOM 0 HD21 LEU A 260 -1.743 0.154 -2.933 1.00 0.00 H new ATOM 0 HD22 LEU A 260 -2.076 1.754 -3.638 1.00 0.00 H new ATOM 0 HD23 LEU A 260 -0.954 1.603 -2.266 1.00 0.00 H new ATOM 352 N ALA A 261 -3.247 2.829 1.752 1.00 0.00 N ATOM 353 CA ALA A 261 -2.970 2.117 2.993 1.00 0.00 C ATOM 354 C ALA A 261 -4.190 2.115 3.908 1.00 0.00 C ATOM 355 O ALA A 261 -4.680 1.057 4.304 1.00 0.00 O ATOM 356 CB ALA A 261 -1.776 2.737 3.702 1.00 0.00 C ATOM 0 H ALA A 261 -2.727 3.700 1.640 1.00 0.00 H new ATOM 0 HA ALA A 261 -2.733 1.082 2.745 1.00 0.00 H new ATOM 0 HB1 ALA A 261 -1.581 2.195 4.627 1.00 0.00 H new ATOM 0 HB2 ALA A 261 -0.900 2.680 3.056 1.00 0.00 H new ATOM 0 HB3 ALA A 261 -1.991 3.781 3.931 1.00 0.00 H new ATOM 362 N VAL A 262 -4.675 3.307 4.242 1.00 0.00 N ATOM 363 CA VAL A 262 -5.838 3.442 5.111 1.00 0.00 C ATOM 364 C VAL A 262 -7.018 2.637 4.580 1.00 0.00 C ATOM 365 O VAL A 262 -7.880 2.201 5.343 1.00 0.00 O ATOM 366 CB VAL A 262 -6.261 4.916 5.257 1.00 0.00 C ATOM 367 CG1 VAL A 262 -7.467 5.038 6.175 1.00 0.00 C ATOM 368 CG2 VAL A 262 -5.101 5.754 5.773 1.00 0.00 C ATOM 0 H VAL A 262 -4.281 4.192 3.924 1.00 0.00 H new ATOM 0 HA VAL A 262 -5.549 3.055 6.088 1.00 0.00 H new ATOM 0 HB VAL A 262 -6.544 5.293 4.274 1.00 0.00 H new ATOM 0 HG11 VAL A 262 -7.751 6.087 6.266 1.00 0.00 H new ATOM 0 HG12 VAL A 262 -8.300 4.471 5.759 1.00 0.00 H new ATOM 0 HG13 VAL A 262 -7.216 4.644 7.160 1.00 0.00 H new ATOM 0 HG21 VAL A 262 -5.417 6.793 5.870 1.00 0.00 H new ATOM 0 HG22 VAL A 262 -4.785 5.378 6.746 1.00 0.00 H new ATOM 0 HG23 VAL A 262 -4.268 5.693 5.073 1.00 0.00 H new ATOM 378 N HIS A 263 -7.051 2.441 3.265 1.00 0.00 N ATOM 379 CA HIS A 263 -8.125 1.686 2.631 1.00 0.00 C ATOM 380 C HIS A 263 -7.975 0.193 2.905 1.00 0.00 C ATOM 381 O HIS A 263 -8.935 -0.476 3.288 1.00 0.00 O ATOM 382 CB HIS A 263 -8.135 1.941 1.123 1.00 0.00 C ATOM 383 CG HIS A 263 -9.104 1.077 0.376 1.00 0.00 C ATOM 384 ND1 HIS A 263 -10.469 1.264 0.422 1.00 0.00 N ATOM 385 CD2 HIS A 263 -8.898 0.017 -0.441 1.00 0.00 C ATOM 386 CE1 HIS A 263 -11.061 0.356 -0.333 1.00 0.00 C ATOM 387 NE2 HIS A 263 -10.130 -0.413 -0.868 1.00 0.00 N ATOM 0 H HIS A 263 -6.346 2.795 2.618 1.00 0.00 H new ATOM 0 HA HIS A 263 -9.071 2.022 3.055 1.00 0.00 H new ATOM 0 HB2 HIS A 263 -8.379 2.988 0.941 1.00 0.00 H new ATOM 0 HB3 HIS A 263 -7.133 1.774 0.728 1.00 0.00 H new ATOM 0 HD2 HIS A 263 -7.943 -0.411 -0.707 1.00 0.00 H new ATOM 0 HE1 HIS A 263 -12.126 0.259 -0.487 1.00 0.00 H new ATOM 0 HE2 HIS A 263 -10.299 -1.199 -1.496 1.00 0.00 H new ATOM 395 N GLN A 264 -6.766 -0.322 2.707 1.00 0.00 N ATOM 396 CA GLN A 264 -6.492 -1.736 2.932 1.00 0.00 C ATOM 397 C GLN A 264 -6.753 -2.116 4.386 1.00 0.00 C ATOM 398 O GLN A 264 -7.055 -3.270 4.691 1.00 0.00 O ATOM 399 CB GLN A 264 -5.045 -2.063 2.558 1.00 0.00 C ATOM 400 CG GLN A 264 -4.867 -2.453 1.100 1.00 0.00 C ATOM 401 CD GLN A 264 -3.623 -3.289 0.868 1.00 0.00 C ATOM 402 OE1 GLN A 264 -3.144 -3.974 1.771 1.00 0.00 O ATOM 403 NE2 GLN A 264 -3.093 -3.236 -0.349 1.00 0.00 N ATOM 0 H GLN A 264 -5.961 0.219 2.391 1.00 0.00 H new ATOM 0 HA GLN A 264 -7.163 -2.316 2.298 1.00 0.00 H new ATOM 0 HB2 GLN A 264 -4.418 -1.197 2.773 1.00 0.00 H new ATOM 0 HB3 GLN A 264 -4.691 -2.878 3.189 1.00 0.00 H new ATOM 0 HG2 GLN A 264 -5.742 -3.011 0.767 1.00 0.00 H new ATOM 0 HG3 GLN A 264 -4.813 -1.551 0.490 1.00 0.00 H new ATOM 0 HE21 GLN A 264 -3.523 -2.654 -1.068 1.00 0.00 H new ATOM 0 HE22 GLN A 264 -2.256 -3.777 -0.565 1.00 0.00 H new ATOM 412 N ARG A 265 -6.633 -1.139 5.278 1.00 0.00 N ATOM 413 CA ARG A 265 -6.855 -1.372 6.700 1.00 0.00 C ATOM 414 C ARG A 265 -8.257 -1.919 6.950 1.00 0.00 C ATOM 415 O ARG A 265 -8.497 -2.612 7.939 1.00 0.00 O ATOM 416 CB ARG A 265 -6.653 -0.076 7.489 1.00 0.00 C ATOM 417 CG ARG A 265 -5.194 0.321 7.644 1.00 0.00 C ATOM 418 CD ARG A 265 -5.029 1.452 8.647 1.00 0.00 C ATOM 419 NE ARG A 265 -5.121 0.979 10.026 1.00 0.00 N ATOM 420 CZ ARG A 265 -4.669 1.664 11.070 1.00 0.00 C ATOM 421 NH1 ARG A 265 -4.095 2.847 10.893 1.00 0.00 N ATOM 422 NH2 ARG A 265 -4.790 1.167 12.294 1.00 0.00 N ATOM 0 H ARG A 265 -6.383 -0.179 5.042 1.00 0.00 H new ATOM 0 HA ARG A 265 -6.130 -2.112 7.038 1.00 0.00 H new ATOM 0 HB2 ARG A 265 -7.189 0.731 6.990 1.00 0.00 H new ATOM 0 HB3 ARG A 265 -7.097 -0.190 8.478 1.00 0.00 H new ATOM 0 HG2 ARG A 265 -4.613 -0.542 7.968 1.00 0.00 H new ATOM 0 HG3 ARG A 265 -4.795 0.629 6.678 1.00 0.00 H new ATOM 0 HD2 ARG A 265 -4.064 1.935 8.493 1.00 0.00 H new ATOM 0 HD3 ARG A 265 -5.795 2.207 8.471 1.00 0.00 H new ATOM 0 HE ARG A 265 -5.556 0.073 10.196 1.00 0.00 H new ATOM 0 HH11 ARG A 265 -4.000 3.232 9.953 1.00 0.00 H new ATOM 0 HH12 ARG A 265 -3.749 3.371 11.697 1.00 0.00 H new ATOM 0 HH21 ARG A 265 -5.231 0.258 12.434 1.00 0.00 H new ATOM 0 HH22 ARG A 265 -4.442 1.694 13.095 1.00 0.00 H new ATOM 436 N SER A 266 -9.180 -1.602 6.047 1.00 0.00 N ATOM 437 CA SER A 266 -10.559 -2.057 6.172 1.00 0.00 C ATOM 438 C SER A 266 -10.912 -3.034 5.054 1.00 0.00 C ATOM 439 O SER A 266 -11.628 -4.012 5.271 1.00 0.00 O ATOM 440 CB SER A 266 -11.517 -0.865 6.143 1.00 0.00 C ATOM 441 OG SER A 266 -12.789 -1.244 5.647 1.00 0.00 O ATOM 0 H SER A 266 -8.997 -1.032 5.221 1.00 0.00 H new ATOM 0 HA SER A 266 -10.660 -2.572 7.127 1.00 0.00 H new ATOM 0 HB2 SER A 266 -11.622 -0.455 7.147 1.00 0.00 H new ATOM 0 HB3 SER A 266 -11.100 -0.075 5.518 1.00 0.00 H new ATOM 0 HG SER A 266 -13.383 -0.465 5.640 1.00 0.00 H new ATOM 447 N CYS A 267 -10.404 -2.761 3.857 1.00 0.00 N ATOM 448 CA CYS A 267 -10.663 -3.614 2.703 1.00 0.00 C ATOM 449 C CYS A 267 -10.342 -5.071 3.020 1.00 0.00 C ATOM 450 O CYS A 267 -9.302 -5.375 3.604 1.00 0.00 O ATOM 451 CB CYS A 267 -9.838 -3.148 1.502 1.00 0.00 C ATOM 452 SG CYS A 267 -10.459 -3.744 -0.103 1.00 0.00 S ATOM 0 H CYS A 267 -9.810 -1.955 3.661 1.00 0.00 H new ATOM 0 HA CYS A 267 -11.723 -3.539 2.458 1.00 0.00 H new ATOM 0 HB2 CYS A 267 -9.818 -2.058 1.490 1.00 0.00 H new ATOM 0 HB3 CYS A 267 -8.809 -3.485 1.629 1.00 0.00 H new ATOM 0 HG CYS A 267 -9.627 -3.406 -1.043 1.00 0.00 H new