USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 187 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 15 CYS SG : rot 20:sc= -1.62 USER MOD Set 1.2: A 18 CYS SG : rot -170:sc= -1.04 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -4.71 K(o=-16,f=-17) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -8.44! C(o=-16!,f=-15!) USER MOD Set 2.1: A 13 HIS : no HD1:sc= -3.67! C(o=-3.7!,f=-3.8!) USER MOD Set 2.2: A 25 ASN : amide:sc= 0.00464 X(o=-3.7,f=-3.8) USER MOD Single : A 20 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0288) USER MOD Single : A 21 SER OG : rot 20:sc= 0.144! USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0.0161 USER MOD Single : A 27 GLN : amide:sc= -0.394 K(o=-0.39,f=-3.5!) USER MOD Single : A 32 GLN : amide:sc= -0.201 K(o=-0.2,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -1.837 -8.856 -0.390 1.00 0.00 N ATOM 125 CA PRO A 12 -2.301 -8.505 -1.736 1.00 0.00 C ATOM 126 C PRO A 12 -2.265 -7.002 -1.988 1.00 0.00 C ATOM 127 O PRO A 12 -2.709 -6.527 -3.034 1.00 0.00 O ATOM 128 CB PRO A 12 -3.744 -9.016 -1.758 1.00 0.00 C ATOM 129 CG PRO A 12 -4.166 -9.020 -0.329 1.00 0.00 C ATOM 130 CD PRO A 12 -2.932 -9.341 0.467 1.00 0.00 C ATOM 0 HA PRO A 12 -1.669 -8.938 -2.511 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.384 -8.369 -2.358 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.804 -10.014 -2.191 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.575 -8.052 -0.040 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.946 -9.761 -0.155 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.937 -8.840 1.435 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.846 -10.410 0.662 1.00 0.00 H new ATOM 138 N HIS A 13 -1.731 -6.257 -1.025 1.00 0.00 N ATOM 139 CA HIS A 13 -1.636 -4.807 -1.144 1.00 0.00 C ATOM 140 C HIS A 13 -0.415 -4.280 -0.396 1.00 0.00 C ATOM 141 O HIS A 13 -0.411 -4.211 0.832 1.00 0.00 O ATOM 142 CB HIS A 13 -2.904 -4.145 -0.605 1.00 0.00 C ATOM 143 CG HIS A 13 -4.145 -4.537 -1.345 1.00 0.00 C ATOM 144 ND1 HIS A 13 -4.419 -4.120 -2.631 1.00 0.00 N ATOM 145 CD2 HIS A 13 -5.189 -5.315 -0.974 1.00 0.00 C ATOM 146 CE1 HIS A 13 -5.577 -4.623 -3.017 1.00 0.00 C ATOM 147 NE2 HIS A 13 -6.066 -5.352 -2.030 1.00 0.00 N ATOM 0 H HIS A 13 -1.358 -6.634 -0.154 1.00 0.00 H new ATOM 0 HA HIS A 13 -1.528 -4.560 -2.200 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.021 -4.405 0.447 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -2.788 -3.062 -0.655 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -5.310 -5.814 -0.024 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -6.045 -4.465 -3.977 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -6.951 -5.860 -2.049 1.00 0.00 H new ATOM 155 N GLU A 14 0.619 -3.909 -1.146 1.00 0.00 N ATOM 156 CA GLU A 14 1.845 -3.390 -0.552 1.00 0.00 C ATOM 157 C GLU A 14 2.005 -1.901 -0.848 1.00 0.00 C ATOM 158 O GLU A 14 1.571 -1.414 -1.893 1.00 0.00 O ATOM 159 CB GLU A 14 3.058 -4.159 -1.079 1.00 0.00 C ATOM 160 CG GLU A 14 4.204 -4.244 -0.085 1.00 0.00 C ATOM 161 CD GLU A 14 5.178 -5.360 -0.411 1.00 0.00 C ATOM 162 OE1 GLU A 14 4.764 -6.537 -0.382 1.00 0.00 O ATOM 163 OE2 GLU A 14 6.355 -5.054 -0.695 1.00 0.00 O ATOM 0 H GLU A 14 0.631 -3.958 -2.165 1.00 0.00 H new ATOM 0 HA GLU A 14 1.780 -3.523 0.528 1.00 0.00 H new ATOM 0 HB2 GLU A 14 2.748 -5.168 -1.350 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.414 -3.679 -1.991 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.738 -3.294 -0.070 1.00 0.00 H new ATOM 0 HG3 GLU A 14 3.801 -4.399 0.916 1.00 0.00 H new ATOM 170 N CYS A 15 2.631 -1.184 0.078 1.00 0.00 N ATOM 171 CA CYS A 15 2.848 0.249 -0.081 1.00 0.00 C ATOM 172 C CYS A 15 4.199 0.525 -0.734 1.00 0.00 C ATOM 173 O CYS A 15 5.249 0.247 -0.155 1.00 0.00 O ATOM 174 CB CYS A 15 2.773 0.951 1.277 1.00 0.00 C ATOM 175 SG CYS A 15 2.642 2.765 1.169 1.00 0.00 S ATOM 0 H CYS A 15 2.997 -1.572 0.947 1.00 0.00 H new ATOM 0 HA CYS A 15 2.064 0.640 -0.729 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.913 0.567 1.826 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.660 0.695 1.856 1.00 0.00 H new ATOM 0 HG CYS A 15 2.219 3.100 -0.014 1.00 0.00 H new ATOM 180 N ARG A 16 4.164 1.073 -1.944 1.00 0.00 N ATOM 181 CA ARG A 16 5.384 1.386 -2.677 1.00 0.00 C ATOM 182 C ARG A 16 6.073 2.614 -2.088 1.00 0.00 C ATOM 183 O ARG A 16 7.215 2.920 -2.430 1.00 0.00 O ATOM 184 CB ARG A 16 5.070 1.625 -4.155 1.00 0.00 C ATOM 185 CG ARG A 16 4.824 0.347 -4.940 1.00 0.00 C ATOM 186 CD ARG A 16 6.127 -0.266 -5.429 1.00 0.00 C ATOM 187 NE ARG A 16 5.936 -1.071 -6.632 1.00 0.00 N ATOM 188 CZ ARG A 16 6.914 -1.367 -7.481 1.00 0.00 C ATOM 189 NH1 ARG A 16 8.145 -0.928 -7.259 1.00 0.00 N ATOM 190 NH2 ARG A 16 6.662 -2.104 -8.555 1.00 0.00 N ATOM 0 H ARG A 16 3.303 1.309 -2.438 1.00 0.00 H new ATOM 0 HA ARG A 16 6.059 0.534 -2.589 1.00 0.00 H new ATOM 0 HB2 ARG A 16 4.190 2.264 -4.232 1.00 0.00 H new ATOM 0 HB3 ARG A 16 5.898 2.167 -4.611 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.296 -0.371 -4.312 1.00 0.00 H new ATOM 0 HG3 ARG A 16 4.179 0.561 -5.792 1.00 0.00 H new ATOM 0 HD2 ARG A 16 6.846 0.527 -5.634 1.00 0.00 H new ATOM 0 HD3 ARG A 16 6.553 -0.887 -4.641 1.00 0.00 H new ATOM 0 HE ARG A 16 5.001 -1.425 -6.831 1.00 0.00 H new ATOM 0 HH11 ARG A 16 8.343 -0.361 -6.434 1.00 0.00 H new ATOM 0 HH12 ARG A 16 8.894 -1.157 -7.913 1.00 0.00 H new ATOM 0 HH21 ARG A 16 5.716 -2.444 -8.730 1.00 0.00 H new ATOM 0 HH22 ARG A 16 7.414 -2.330 -9.206 1.00 0.00 H new ATOM 204 N GLU A 17 5.370 3.312 -1.202 1.00 0.00 N ATOM 205 CA GLU A 17 5.914 4.507 -0.567 1.00 0.00 C ATOM 206 C GLU A 17 6.940 4.136 0.500 1.00 0.00 C ATOM 207 O GLU A 17 8.056 4.658 0.512 1.00 0.00 O ATOM 208 CB GLU A 17 4.790 5.336 0.057 1.00 0.00 C ATOM 209 CG GLU A 17 3.753 5.810 -0.947 1.00 0.00 C ATOM 210 CD GLU A 17 4.166 7.088 -1.653 1.00 0.00 C ATOM 211 OE1 GLU A 17 5.002 7.830 -1.097 1.00 0.00 O ATOM 212 OE2 GLU A 17 3.652 7.345 -2.761 1.00 0.00 O ATOM 0 H GLU A 17 4.424 3.071 -0.908 1.00 0.00 H new ATOM 0 HA GLU A 17 6.411 5.101 -1.334 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.295 4.741 0.825 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.223 6.203 0.556 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.586 5.028 -1.688 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.805 5.972 -0.435 1.00 0.00 H new ATOM 219 N CYS A 18 6.555 3.233 1.394 1.00 0.00 N ATOM 220 CA CYS A 18 7.440 2.792 2.466 1.00 0.00 C ATOM 221 C CYS A 18 7.738 1.300 2.347 1.00 0.00 C ATOM 222 O CYS A 18 8.879 0.870 2.505 1.00 0.00 O ATOM 223 CB CYS A 18 6.811 3.090 3.829 1.00 0.00 C ATOM 224 SG CYS A 18 5.230 2.234 4.122 1.00 0.00 S ATOM 0 H CYS A 18 5.635 2.792 1.398 1.00 0.00 H new ATOM 0 HA CYS A 18 8.378 3.340 2.378 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.515 2.808 4.612 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.652 4.165 3.916 1.00 0.00 H new ATOM 0 HG CYS A 18 4.674 2.705 5.199 1.00 0.00 H new ATOM 229 N GLY A 19 6.702 0.516 2.065 1.00 0.00 N ATOM 230 CA GLY A 19 6.873 -0.919 1.929 1.00 0.00 C ATOM 231 C GLY A 19 5.938 -1.703 2.829 1.00 0.00 C ATOM 232 O GLY A 19 6.131 -2.899 3.047 1.00 0.00 O ATOM 0 H GLY A 19 5.748 0.849 1.928 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.699 -1.206 0.892 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.904 -1.183 2.164 1.00 0.00 H new ATOM 236 N LYS A 20 4.923 -1.027 3.356 1.00 0.00 N ATOM 237 CA LYS A 20 3.954 -1.666 4.239 1.00 0.00 C ATOM 238 C LYS A 20 3.106 -2.678 3.475 1.00 0.00 C ATOM 239 O LYS A 20 3.193 -2.776 2.251 1.00 0.00 O ATOM 240 CB LYS A 20 3.051 -0.614 4.887 1.00 0.00 C ATOM 241 CG LYS A 20 3.585 -0.084 6.206 1.00 0.00 C ATOM 242 CD LYS A 20 2.474 0.503 7.061 1.00 0.00 C ATOM 243 CE LYS A 20 3.010 1.540 8.036 1.00 0.00 C ATOM 244 NZ LYS A 20 4.009 0.955 8.973 1.00 0.00 N ATOM 0 H LYS A 20 4.750 -0.036 3.187 1.00 0.00 H new ATOM 0 HA LYS A 20 4.504 -2.194 5.019 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.923 0.219 4.195 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.064 -1.046 5.052 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.077 -0.890 6.750 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.340 0.679 6.014 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.722 0.961 6.418 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.978 -0.295 7.613 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.468 2.358 7.481 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.183 1.965 8.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.262 1.660 9.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.602 0.117 9.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.861 0.680 8.444 1.00 0.00 H new ATOM 258 N SER A 21 2.286 -3.428 4.204 1.00 0.00 N ATOM 259 CA SER A 21 1.425 -4.434 3.595 1.00 0.00 C ATOM 260 C SER A 21 0.080 -4.505 4.313 1.00 0.00 C ATOM 261 O SER A 21 0.022 -4.551 5.542 1.00 0.00 O ATOM 262 CB SER A 21 2.104 -5.804 3.625 1.00 0.00 C ATOM 263 OG SER A 21 2.145 -6.325 4.942 1.00 0.00 O ATOM 0 H SER A 21 2.200 -3.358 5.218 1.00 0.00 H new ATOM 0 HA SER A 21 1.250 -4.146 2.558 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.566 -6.494 2.974 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.117 -5.720 3.232 1.00 0.00 H new ATOM 0 HG SER A 21 1.474 -5.872 5.494 1.00 0.00 H new ATOM 269 N PHE A 22 -0.998 -4.513 3.537 1.00 0.00 N ATOM 270 CA PHE A 22 -2.343 -4.577 4.097 1.00 0.00 C ATOM 271 C PHE A 22 -3.162 -5.674 3.422 1.00 0.00 C ATOM 272 O PHE A 22 -3.300 -5.697 2.199 1.00 0.00 O ATOM 273 CB PHE A 22 -3.049 -3.228 3.939 1.00 0.00 C ATOM 274 CG PHE A 22 -2.230 -2.064 4.419 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.172 -1.586 3.662 1.00 0.00 C ATOM 276 CD2 PHE A 22 -2.518 -1.447 5.625 1.00 0.00 C ATOM 277 CE1 PHE A 22 -0.417 -0.515 4.101 1.00 0.00 C ATOM 278 CE2 PHE A 22 -1.767 -0.375 6.069 1.00 0.00 C ATOM 279 CZ PHE A 22 -0.715 0.092 5.305 1.00 0.00 C ATOM 0 H PHE A 22 -0.967 -4.476 2.518 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.257 -4.813 5.158 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.298 -3.078 2.889 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.989 -3.252 4.490 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.935 -2.056 2.719 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.340 -1.808 6.226 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.406 -0.153 3.503 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.002 0.097 7.012 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.127 0.930 5.649 1.00 0.00 H new ATOM 289 N SER A 23 -3.701 -6.582 4.229 1.00 0.00 N ATOM 290 CA SER A 23 -4.502 -7.685 3.711 1.00 0.00 C ATOM 291 C SER A 23 -5.661 -7.164 2.865 1.00 0.00 C ATOM 292 O SER A 23 -6.188 -7.875 2.009 1.00 0.00 O ATOM 293 CB SER A 23 -5.039 -8.538 4.862 1.00 0.00 C ATOM 294 OG SER A 23 -4.137 -9.581 5.188 1.00 0.00 O ATOM 0 H SER A 23 -3.598 -6.576 5.244 1.00 0.00 H new ATOM 0 HA SER A 23 -3.862 -8.301 3.080 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.205 -7.910 5.737 1.00 0.00 H new ATOM 0 HB3 SER A 23 -6.005 -8.961 4.585 1.00 0.00 H new ATOM 0 HG SER A 23 -4.502 -10.110 5.927 1.00 0.00 H new ATOM 300 N PHE A 24 -6.052 -5.918 3.112 1.00 0.00 N ATOM 301 CA PHE A 24 -7.148 -5.301 2.375 1.00 0.00 C ATOM 302 C PHE A 24 -6.694 -4.007 1.706 1.00 0.00 C ATOM 303 O PHE A 24 -5.820 -3.307 2.215 1.00 0.00 O ATOM 304 CB PHE A 24 -8.325 -5.019 3.311 1.00 0.00 C ATOM 305 CG PHE A 24 -9.179 -6.225 3.580 1.00 0.00 C ATOM 306 CD1 PHE A 24 -8.627 -7.373 4.125 1.00 0.00 C ATOM 307 CD2 PHE A 24 -10.534 -6.209 3.290 1.00 0.00 C ATOM 308 CE1 PHE A 24 -9.411 -8.484 4.373 1.00 0.00 C ATOM 309 CE2 PHE A 24 -11.323 -7.317 3.536 1.00 0.00 C ATOM 310 CZ PHE A 24 -10.761 -8.456 4.080 1.00 0.00 C ATOM 0 H PHE A 24 -5.626 -5.316 3.817 1.00 0.00 H new ATOM 0 HA PHE A 24 -7.468 -5.997 1.599 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -7.943 -4.636 4.257 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -8.945 -4.234 2.877 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -7.573 -7.400 4.359 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -10.979 -5.320 2.867 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -8.968 -9.374 4.796 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -12.377 -7.292 3.303 1.00 0.00 H new ATOM 0 HZ PHE A 24 -11.375 -9.322 4.276 1.00 0.00 H new ATOM 320 N ASN A 25 -7.293 -3.697 0.561 1.00 0.00 N ATOM 321 CA ASN A 25 -6.950 -2.488 -0.179 1.00 0.00 C ATOM 322 C ASN A 25 -7.347 -1.241 0.604 1.00 0.00 C ATOM 323 O ASN A 25 -6.498 -0.423 0.960 1.00 0.00 O ATOM 324 CB ASN A 25 -7.640 -2.488 -1.545 1.00 0.00 C ATOM 325 CG ASN A 25 -7.295 -1.261 -2.366 1.00 0.00 C ATOM 326 OD1 ASN A 25 -8.169 -0.463 -2.706 1.00 0.00 O ATOM 327 ND2 ASN A 25 -6.017 -1.105 -2.689 1.00 0.00 N ATOM 0 H ASN A 25 -8.018 -4.266 0.125 1.00 0.00 H new ATOM 0 HA ASN A 25 -5.870 -2.475 -0.325 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.351 -3.383 -2.095 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.720 -2.536 -1.404 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.725 -0.298 -3.241 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.327 -1.792 -2.385 1.00 0.00 H new ATOM 334 N SER A 26 -8.642 -1.102 0.869 1.00 0.00 N ATOM 335 CA SER A 26 -9.152 0.048 1.607 1.00 0.00 C ATOM 336 C SER A 26 -8.152 0.501 2.666 1.00 0.00 C ATOM 337 O SER A 26 -7.969 1.697 2.891 1.00 0.00 O ATOM 338 CB SER A 26 -10.490 -0.295 2.265 1.00 0.00 C ATOM 339 OG SER A 26 -11.360 -0.934 1.349 1.00 0.00 O ATOM 0 H SER A 26 -9.357 -1.771 0.584 1.00 0.00 H new ATOM 0 HA SER A 26 -9.301 0.865 0.901 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.320 -0.945 3.124 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.958 0.615 2.641 1.00 0.00 H new ATOM 0 HG SER A 26 -12.207 -1.144 1.795 1.00 0.00 H new ATOM 345 N GLN A 27 -7.508 -0.465 3.314 1.00 0.00 N ATOM 346 CA GLN A 27 -6.526 -0.166 4.350 1.00 0.00 C ATOM 347 C GLN A 27 -5.328 0.576 3.768 1.00 0.00 C ATOM 348 O GLN A 27 -5.050 1.717 4.138 1.00 0.00 O ATOM 349 CB GLN A 27 -6.063 -1.455 5.030 1.00 0.00 C ATOM 350 CG GLN A 27 -7.197 -2.267 5.633 1.00 0.00 C ATOM 351 CD GLN A 27 -6.709 -3.314 6.615 1.00 0.00 C ATOM 352 OE1 GLN A 27 -6.978 -4.505 6.456 1.00 0.00 O ATOM 353 NE2 GLN A 27 -5.985 -2.874 7.638 1.00 0.00 N ATOM 0 H GLN A 27 -7.648 -1.460 3.140 1.00 0.00 H new ATOM 0 HA GLN A 27 -7.001 0.477 5.091 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.534 -2.070 4.302 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.349 -1.205 5.815 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.890 -1.595 6.139 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.753 -2.756 4.833 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.786 -1.878 7.731 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.628 -3.532 8.331 1.00 0.00 H new ATOM 362 N LEU A 28 -4.620 -0.080 2.855 1.00 0.00 N ATOM 363 CA LEU A 28 -3.449 0.517 2.220 1.00 0.00 C ATOM 364 C LEU A 28 -3.751 1.934 1.745 1.00 0.00 C ATOM 365 O LEU A 28 -2.866 2.790 1.711 1.00 0.00 O ATOM 366 CB LEU A 28 -2.991 -0.342 1.041 1.00 0.00 C ATOM 367 CG LEU A 28 -1.882 0.250 0.170 1.00 0.00 C ATOM 368 CD1 LEU A 28 -0.630 0.501 0.997 1.00 0.00 C ATOM 369 CD2 LEU A 28 -1.574 -0.671 -1.001 1.00 0.00 C ATOM 0 H LEU A 28 -4.836 -1.025 2.538 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.649 0.564 2.959 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.648 -1.302 1.428 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.855 -0.544 0.407 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.228 1.205 -0.226 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.148 0.922 0.360 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.859 1.200 1.801 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.281 -0.440 1.423 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.783 -0.233 -1.610 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.248 -1.641 -0.625 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.470 -0.799 -1.608 1.00 0.00 H new ATOM 381 N ILE A 29 -5.006 2.176 1.380 1.00 0.00 N ATOM 382 CA ILE A 29 -5.425 3.490 0.909 1.00 0.00 C ATOM 383 C ILE A 29 -5.441 4.502 2.050 1.00 0.00 C ATOM 384 O ILE A 29 -5.065 5.661 1.871 1.00 0.00 O ATOM 385 CB ILE A 29 -6.822 3.438 0.264 1.00 0.00 C ATOM 386 CG1 ILE A 29 -6.914 2.264 -0.712 1.00 0.00 C ATOM 387 CG2 ILE A 29 -7.127 4.749 -0.446 1.00 0.00 C ATOM 388 CD1 ILE A 29 -6.480 2.611 -2.119 1.00 0.00 C ATOM 0 H ILE A 29 -5.750 1.479 1.402 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.699 3.803 0.158 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.563 3.292 1.050 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.297 1.445 -0.342 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.942 1.902 -0.737 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -8.118 4.697 -0.897 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -7.098 5.568 0.273 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.383 4.923 -1.224 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.572 1.731 -2.756 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.113 3.408 -2.509 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.442 2.944 -2.108 1.00 0.00 H new ATOM 400 N VAL A 30 -5.877 4.057 3.224 1.00 0.00 N ATOM 401 CA VAL A 30 -5.940 4.922 4.395 1.00 0.00 C ATOM 402 C VAL A 30 -4.544 5.234 4.923 1.00 0.00 C ATOM 403 O VAL A 30 -4.330 6.255 5.577 1.00 0.00 O ATOM 404 CB VAL A 30 -6.772 4.282 5.522 1.00 0.00 C ATOM 405 CG1 VAL A 30 -6.685 5.118 6.790 1.00 0.00 C ATOM 406 CG2 VAL A 30 -8.218 4.111 5.085 1.00 0.00 C ATOM 0 H VAL A 30 -6.192 3.101 3.389 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.421 5.848 4.079 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.362 3.295 5.737 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.279 4.651 7.575 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.646 5.184 7.112 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -7.068 6.119 6.593 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -8.791 3.657 5.894 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -8.642 5.085 4.842 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -8.259 3.468 4.206 1.00 0.00 H new ATOM 416 N HIS A 31 -3.596 4.349 4.633 1.00 0.00 N ATOM 417 CA HIS A 31 -2.219 4.530 5.078 1.00 0.00 C ATOM 418 C HIS A 31 -1.453 5.436 4.119 1.00 0.00 C ATOM 419 O HIS A 31 -0.769 6.367 4.543 1.00 0.00 O ATOM 420 CB HIS A 31 -1.515 3.177 5.191 1.00 0.00 C ATOM 421 CG HIS A 31 -0.022 3.271 5.113 1.00 0.00 C ATOM 422 ND1 HIS A 31 0.761 3.698 6.164 1.00 0.00 N ATOM 423 CD2 HIS A 31 0.831 2.987 4.101 1.00 0.00 C ATOM 424 CE1 HIS A 31 2.032 3.674 5.801 1.00 0.00 C ATOM 425 NE2 HIS A 31 2.101 3.246 4.554 1.00 0.00 N ATOM 0 H HIS A 31 -3.756 3.499 4.092 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.240 5.004 6.060 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.793 2.710 6.136 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.872 2.523 4.395 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.563 2.624 3.120 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.871 3.956 6.419 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.959 3.127 4.015 1.00 0.00 H new ATOM 433 N GLN A 32 -1.573 5.156 2.825 1.00 0.00 N ATOM 434 CA GLN A 32 -0.891 5.946 1.807 1.00 0.00 C ATOM 435 C GLN A 32 -1.171 7.433 1.993 1.00 0.00 C ATOM 436 O GLN A 32 -0.385 8.281 1.568 1.00 0.00 O ATOM 437 CB GLN A 32 -1.329 5.503 0.410 1.00 0.00 C ATOM 438 CG GLN A 32 -0.683 4.205 -0.048 1.00 0.00 C ATOM 439 CD GLN A 32 -0.556 4.116 -1.556 1.00 0.00 C ATOM 440 OE1 GLN A 32 -0.561 5.132 -2.252 1.00 0.00 O ATOM 441 NE2 GLN A 32 -0.441 2.897 -2.070 1.00 0.00 N ATOM 0 H GLN A 32 -2.136 4.389 2.457 1.00 0.00 H new ATOM 0 HA GLN A 32 0.181 5.781 1.913 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.412 5.383 0.399 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.088 6.291 -0.304 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.306 4.118 0.402 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.273 3.363 0.313 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.441 2.082 -1.456 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.352 2.775 -3.079 1.00 0.00 H new ATOM 450 N ARG A 33 -2.295 7.743 2.630 1.00 0.00 N ATOM 451 CA ARG A 33 -2.680 9.129 2.871 1.00 0.00 C ATOM 452 C ARG A 33 -1.657 9.830 3.761 1.00 0.00 C ATOM 453 O ARG A 33 -1.728 11.042 3.968 1.00 0.00 O ATOM 454 CB ARG A 33 -4.064 9.191 3.519 1.00 0.00 C ATOM 455 CG ARG A 33 -5.022 8.125 3.013 1.00 0.00 C ATOM 456 CD ARG A 33 -6.459 8.440 3.395 1.00 0.00 C ATOM 457 NE ARG A 33 -6.707 8.229 4.819 1.00 0.00 N ATOM 458 CZ ARG A 33 -6.541 9.170 5.742 1.00 0.00 C ATOM 459 NH1 ARG A 33 -6.130 10.381 5.392 1.00 0.00 N ATOM 460 NH2 ARG A 33 -6.787 8.900 7.017 1.00 0.00 N ATOM 0 H ARG A 33 -2.955 7.053 2.989 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.713 9.643 1.910 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -3.955 9.087 4.599 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.498 10.174 3.336 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.941 8.047 1.929 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.739 7.156 3.424 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.684 9.475 3.138 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.134 7.813 2.813 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.025 7.308 5.121 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -5.941 10.592 4.412 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -6.003 11.102 6.103 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.104 7.969 7.289 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -6.659 9.623 7.725 1.00 0.00 H new ATOM 474 N ILE A 34 -0.710 9.060 4.285 1.00 0.00 N ATOM 475 CA ILE A 34 0.326 9.607 5.152 1.00 0.00 C ATOM 476 C ILE A 34 1.504 10.131 4.337 1.00 0.00 C ATOM 477 O ILE A 34 2.164 11.095 4.729 1.00 0.00 O ATOM 478 CB ILE A 34 0.837 8.554 6.152 1.00 0.00 C ATOM 479 CG1 ILE A 34 1.814 7.597 5.465 1.00 0.00 C ATOM 480 CG2 ILE A 34 -0.330 7.786 6.755 1.00 0.00 C ATOM 481 CD1 ILE A 34 2.430 6.585 6.406 1.00 0.00 C ATOM 0 H ILE A 34 -0.639 8.055 4.124 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.127 10.431 5.704 1.00 0.00 H new ATOM 0 HB ILE A 34 1.365 9.065 6.957 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.292 7.069 4.667 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.609 8.177 4.997 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.047 7.045 7.460 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -0.991 8.479 7.276 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.883 7.283 5.962 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.111 5.940 5.851 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.980 7.105 7.190 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.643 5.980 6.856 1.00 0.00 H new ATOM 493 N HIS A 35 1.762 9.492 3.200 1.00 0.00 N ATOM 494 CA HIS A 35 2.859 9.896 2.328 1.00 0.00 C ATOM 495 C HIS A 35 2.493 11.149 1.539 1.00 0.00 C ATOM 496 O HIS A 35 3.335 12.017 1.305 1.00 0.00 O ATOM 497 CB HIS A 35 3.219 8.762 1.368 1.00 0.00 C ATOM 498 CG HIS A 35 3.812 7.567 2.048 1.00 0.00 C ATOM 499 ND1 HIS A 35 5.071 7.569 2.612 1.00 0.00 N ATOM 500 CD2 HIS A 35 3.311 6.326 2.256 1.00 0.00 C ATOM 501 CE1 HIS A 35 5.319 6.382 3.135 1.00 0.00 C ATOM 502 NE2 HIS A 35 4.267 5.609 2.933 1.00 0.00 N ATOM 0 H HIS A 35 1.226 8.693 2.861 1.00 0.00 H new ATOM 0 HA HIS A 35 3.723 10.121 2.953 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.323 8.455 0.829 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.925 9.135 0.626 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.340 5.967 1.947 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.228 6.092 3.642 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.179 4.638 3.231 1.00 0.00 H new