USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 179 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 -146:sc= -2.06 USER MOD Set 1.2: A 18 CYS SG : rot -159:sc= -0.158 USER MOD Set 1.3: A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -2.43 K(o=-10,f=-13) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -5.39! C(o=-10!,f=-9.9!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0448 X(o=-0.045,f=0.12) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= -0.0089 X(o=-0.0089,f=0.021) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.0866 X(o=-0.087,f=0) USER MOD ----------------------------------------------------------------- ATOM 145 N TYR A 13 -11.228 -5.143 -1.921 1.00 0.00 N ATOM 146 CA TYR A 13 -10.552 -4.002 -1.313 1.00 0.00 C ATOM 147 C TYR A 13 -9.980 -3.076 -2.381 1.00 0.00 C ATOM 148 O TYR A 13 -9.198 -3.498 -3.233 1.00 0.00 O ATOM 149 CB TYR A 13 -9.434 -4.481 -0.385 1.00 0.00 C ATOM 150 CG TYR A 13 -9.879 -5.529 0.609 1.00 0.00 C ATOM 151 CD1 TYR A 13 -10.489 -5.167 1.804 1.00 0.00 C ATOM 152 CD2 TYR A 13 -9.690 -6.882 0.355 1.00 0.00 C ATOM 153 CE1 TYR A 13 -10.897 -6.121 2.716 1.00 0.00 C ATOM 154 CE2 TYR A 13 -10.096 -7.843 1.260 1.00 0.00 C ATOM 155 CZ TYR A 13 -10.699 -7.457 2.439 1.00 0.00 C ATOM 156 OH TYR A 13 -11.103 -8.412 3.344 1.00 0.00 O ATOM 0 HA TYR A 13 -11.286 -3.445 -0.730 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.621 -4.886 -0.988 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.032 -3.625 0.158 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.647 -4.121 2.024 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.217 -7.188 -0.567 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.368 -5.822 3.641 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.942 -8.890 1.046 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.891 -9.303 2.996 1.00 0.00 H new ATOM 166 N LYS A 14 -10.377 -1.808 -2.329 1.00 0.00 N ATOM 167 CA LYS A 14 -9.904 -0.818 -3.290 1.00 0.00 C ATOM 168 C LYS A 14 -9.085 0.266 -2.596 1.00 0.00 C ATOM 169 O LYS A 14 -9.345 0.611 -1.442 1.00 0.00 O ATOM 170 CB LYS A 14 -11.087 -0.186 -4.026 1.00 0.00 C ATOM 171 CG LYS A 14 -10.690 0.945 -4.958 1.00 0.00 C ATOM 172 CD LYS A 14 -11.905 1.696 -5.474 1.00 0.00 C ATOM 173 CE LYS A 14 -11.649 2.294 -6.849 1.00 0.00 C ATOM 174 NZ LYS A 14 -12.609 3.388 -7.166 1.00 0.00 N ATOM 0 H LYS A 14 -11.025 -1.442 -1.631 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.264 -1.326 -4.012 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -11.600 -0.957 -4.602 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -11.800 0.192 -3.293 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -10.031 1.636 -4.433 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.126 0.543 -5.799 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.758 1.019 -5.524 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -12.168 2.489 -4.774 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.631 2.680 -6.893 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.726 1.513 -7.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.401 3.769 -8.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -13.579 3.014 -7.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -12.518 4.146 -6.459 1.00 0.00 H new ATOM 188 N CYS A 15 -8.097 0.800 -3.305 1.00 0.00 N ATOM 189 CA CYS A 15 -7.241 1.846 -2.758 1.00 0.00 C ATOM 190 C CYS A 15 -7.841 3.226 -3.010 1.00 0.00 C ATOM 191 O CYS A 15 -8.019 3.637 -4.155 1.00 0.00 O ATOM 192 CB CYS A 15 -5.844 1.764 -3.375 1.00 0.00 C ATOM 193 SG CYS A 15 -4.588 2.757 -2.506 1.00 0.00 S ATOM 0 H CYS A 15 -7.869 0.526 -4.261 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.165 1.694 -1.681 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.524 0.722 -3.386 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.897 2.092 -4.413 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.734 3.226 -3.367 1.00 0.00 H new ATOM 198 N ASN A 16 -8.149 3.937 -1.930 1.00 0.00 N ATOM 199 CA ASN A 16 -8.728 5.271 -2.033 1.00 0.00 C ATOM 200 C ASN A 16 -7.659 6.304 -2.373 1.00 0.00 C ATOM 201 O ASN A 16 -7.915 7.508 -2.351 1.00 0.00 O ATOM 202 CB ASN A 16 -9.422 5.652 -0.723 1.00 0.00 C ATOM 203 CG ASN A 16 -10.541 6.653 -0.931 1.00 0.00 C ATOM 204 OD1 ASN A 16 -10.300 7.852 -1.064 1.00 0.00 O ATOM 205 ND2 ASN A 16 -11.775 6.163 -0.959 1.00 0.00 N ATOM 0 H ASN A 16 -8.007 3.611 -0.974 1.00 0.00 H new ATOM 0 HA ASN A 16 -9.464 5.258 -2.837 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -9.824 4.754 -0.254 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -8.688 6.070 -0.034 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.569 6.788 -1.095 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -11.929 5.161 -0.844 1.00 0.00 H new ATOM 212 N GLU A 17 -6.459 5.825 -2.688 1.00 0.00 N ATOM 213 CA GLU A 17 -5.351 6.707 -3.034 1.00 0.00 C ATOM 214 C GLU A 17 -5.193 6.815 -4.548 1.00 0.00 C ATOM 215 O GLU A 17 -5.154 7.914 -5.102 1.00 0.00 O ATOM 216 CB GLU A 17 -4.051 6.197 -2.409 1.00 0.00 C ATOM 217 CG GLU A 17 -4.126 6.023 -0.902 1.00 0.00 C ATOM 218 CD GLU A 17 -4.010 7.339 -0.156 1.00 0.00 C ATOM 219 OE1 GLU A 17 -4.707 8.301 -0.540 1.00 0.00 O ATOM 220 OE2 GLU A 17 -3.222 7.406 0.810 1.00 0.00 O ATOM 0 H GLU A 17 -6.230 4.831 -2.711 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.572 7.698 -2.638 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.790 5.241 -2.864 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.247 6.893 -2.646 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.070 5.544 -0.642 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.329 5.354 -0.577 1.00 0.00 H new ATOM 227 N CYS A 18 -5.101 5.667 -5.210 1.00 0.00 N ATOM 228 CA CYS A 18 -4.946 5.631 -6.660 1.00 0.00 C ATOM 229 C CYS A 18 -6.211 5.102 -7.329 1.00 0.00 C ATOM 230 O CYS A 18 -6.681 5.659 -8.320 1.00 0.00 O ATOM 231 CB CYS A 18 -3.749 4.758 -7.044 1.00 0.00 C ATOM 232 SG CYS A 18 -3.800 3.077 -6.344 1.00 0.00 S ATOM 0 H CYS A 18 -5.131 4.749 -4.766 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.771 6.649 -7.008 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.699 4.686 -8.130 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.834 5.250 -6.714 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.601 2.574 -6.334 1.00 0.00 H new ATOM 237 N GLY A 19 -6.758 4.022 -6.779 1.00 0.00 N ATOM 238 CA GLY A 19 -7.963 3.435 -7.335 1.00 0.00 C ATOM 239 C GLY A 19 -7.753 2.007 -7.796 1.00 0.00 C ATOM 240 O GLY A 19 -8.408 1.545 -8.730 1.00 0.00 O ATOM 0 H GLY A 19 -6.388 3.543 -5.958 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.754 3.459 -6.586 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.303 4.039 -8.176 1.00 0.00 H new ATOM 244 N LYS A 20 -6.837 1.304 -7.140 1.00 0.00 N ATOM 245 CA LYS A 20 -6.541 -0.081 -7.486 1.00 0.00 C ATOM 246 C LYS A 20 -7.328 -1.044 -6.603 1.00 0.00 C ATOM 247 O LYS A 20 -8.047 -0.623 -5.696 1.00 0.00 O ATOM 248 CB LYS A 20 -5.042 -0.355 -7.347 1.00 0.00 C ATOM 249 CG LYS A 20 -4.226 0.098 -8.546 1.00 0.00 C ATOM 250 CD LYS A 20 -2.738 0.105 -8.239 1.00 0.00 C ATOM 251 CE LYS A 20 -1.922 0.544 -9.444 1.00 0.00 C ATOM 252 NZ LYS A 20 -1.998 2.016 -9.658 1.00 0.00 N ATOM 0 H LYS A 20 -6.286 1.671 -6.364 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.839 -0.240 -8.522 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.671 0.148 -6.454 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.889 -1.424 -7.197 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.421 -0.563 -9.390 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.541 1.098 -8.845 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.541 0.775 -7.402 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.425 -0.892 -7.930 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.882 0.250 -9.305 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.282 0.028 -10.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.429 2.276 -10.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.988 2.293 -9.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.631 2.508 -8.819 1.00 0.00 H new ATOM 266 N VAL A 21 -7.186 -2.338 -6.871 1.00 0.00 N ATOM 267 CA VAL A 21 -7.882 -3.360 -6.099 1.00 0.00 C ATOM 268 C VAL A 21 -6.985 -4.568 -5.852 1.00 0.00 C ATOM 269 O VAL A 21 -6.211 -4.967 -6.722 1.00 0.00 O ATOM 270 CB VAL A 21 -9.166 -3.824 -6.811 1.00 0.00 C ATOM 271 CG1 VAL A 21 -10.014 -4.678 -5.880 1.00 0.00 C ATOM 272 CG2 VAL A 21 -9.957 -2.627 -7.317 1.00 0.00 C ATOM 0 H VAL A 21 -6.595 -2.703 -7.618 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.149 -2.908 -5.144 1.00 0.00 H new ATOM 0 HB VAL A 21 -8.884 -4.434 -7.669 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -10.917 -4.997 -6.400 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.445 -5.555 -5.571 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -10.288 -4.095 -5.001 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -10.861 -2.974 -7.817 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -10.229 -1.989 -6.476 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.348 -2.059 -8.020 1.00 0.00 H new ATOM 282 N PHE A 22 -7.096 -5.147 -4.661 1.00 0.00 N ATOM 283 CA PHE A 22 -6.295 -6.310 -4.299 1.00 0.00 C ATOM 284 C PHE A 22 -7.170 -7.409 -3.704 1.00 0.00 C ATOM 285 O PHE A 22 -7.797 -7.224 -2.660 1.00 0.00 O ATOM 286 CB PHE A 22 -5.205 -5.914 -3.301 1.00 0.00 C ATOM 287 CG PHE A 22 -4.338 -4.783 -3.777 1.00 0.00 C ATOM 288 CD1 PHE A 22 -4.822 -3.485 -3.802 1.00 0.00 C ATOM 289 CD2 PHE A 22 -3.040 -5.018 -4.199 1.00 0.00 C ATOM 290 CE1 PHE A 22 -4.027 -2.443 -4.240 1.00 0.00 C ATOM 291 CE2 PHE A 22 -2.240 -3.980 -4.638 1.00 0.00 C ATOM 292 CZ PHE A 22 -2.734 -2.691 -4.658 1.00 0.00 C ATOM 0 H PHE A 22 -7.733 -4.830 -3.930 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.826 -6.694 -5.205 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.673 -5.631 -2.358 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.577 -6.782 -3.098 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.832 -3.285 -3.476 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.648 -6.024 -4.185 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.416 -1.436 -4.255 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.230 -4.177 -4.965 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.111 -1.878 -5.000 1.00 0.00 H new ATOM 302 N THR A 23 -7.209 -8.556 -4.376 1.00 0.00 N ATOM 303 CA THR A 23 -8.007 -9.685 -3.916 1.00 0.00 C ATOM 304 C THR A 23 -7.994 -9.784 -2.395 1.00 0.00 C ATOM 305 O THR A 23 -9.017 -10.072 -1.775 1.00 0.00 O ATOM 306 CB THR A 23 -7.499 -11.012 -4.511 1.00 0.00 C ATOM 307 OG1 THR A 23 -6.112 -11.188 -4.201 1.00 0.00 O ATOM 308 CG2 THR A 23 -7.694 -11.039 -6.019 1.00 0.00 C ATOM 0 H THR A 23 -6.697 -8.727 -5.241 1.00 0.00 H new ATOM 0 HA THR A 23 -9.028 -9.510 -4.257 1.00 0.00 H new ATOM 0 HB THR A 23 -8.076 -11.826 -4.072 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.797 -12.034 -4.581 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.328 -11.986 -6.416 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.754 -10.934 -6.251 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.140 -10.217 -6.472 1.00 0.00 H new ATOM 316 N GLN A 24 -6.829 -9.545 -1.801 1.00 0.00 N ATOM 317 CA GLN A 24 -6.684 -9.608 -0.352 1.00 0.00 C ATOM 318 C GLN A 24 -6.304 -8.245 0.217 1.00 0.00 C ATOM 319 O GLN A 24 -5.427 -7.564 -0.312 1.00 0.00 O ATOM 320 CB GLN A 24 -5.629 -10.647 0.032 1.00 0.00 C ATOM 321 CG GLN A 24 -6.031 -12.074 -0.303 1.00 0.00 C ATOM 322 CD GLN A 24 -5.061 -13.099 0.251 1.00 0.00 C ATOM 323 OE1 GLN A 24 -5.271 -13.649 1.333 1.00 0.00 O ATOM 324 NE2 GLN A 24 -3.990 -13.361 -0.489 1.00 0.00 N ATOM 0 H GLN A 24 -5.973 -9.306 -2.301 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.644 -9.903 0.071 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.696 -10.411 -0.480 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.433 -10.575 1.102 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -7.027 -12.270 0.095 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.092 -12.185 -1.386 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -3.856 -12.882 -1.379 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -3.302 -14.041 -0.167 1.00 0.00 H new ATOM 333 N ASN A 25 -6.969 -7.854 1.299 1.00 0.00 N ATOM 334 CA ASN A 25 -6.701 -6.572 1.940 1.00 0.00 C ATOM 335 C ASN A 25 -5.210 -6.404 2.218 1.00 0.00 C ATOM 336 O ASN A 25 -4.606 -5.402 1.834 1.00 0.00 O ATOM 337 CB ASN A 25 -7.490 -6.455 3.245 1.00 0.00 C ATOM 338 CG ASN A 25 -7.160 -5.187 4.009 1.00 0.00 C ATOM 339 OD1 ASN A 25 -7.669 -4.111 3.696 1.00 0.00 O ATOM 340 ND2 ASN A 25 -6.304 -5.310 5.017 1.00 0.00 N ATOM 0 H ASN A 25 -7.698 -8.407 1.750 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.018 -5.781 1.260 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.557 -6.475 3.024 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -7.278 -7.320 3.873 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.044 -4.492 5.568 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.907 -6.223 5.240 1.00 0.00 H new ATOM 347 N SER A 26 -4.623 -7.391 2.886 1.00 0.00 N ATOM 348 CA SER A 26 -3.204 -7.352 3.218 1.00 0.00 C ATOM 349 C SER A 26 -2.386 -6.821 2.045 1.00 0.00 C ATOM 350 O SER A 26 -1.515 -5.968 2.216 1.00 0.00 O ATOM 351 CB SER A 26 -2.711 -8.747 3.608 1.00 0.00 C ATOM 352 OG SER A 26 -3.036 -9.044 4.955 1.00 0.00 O ATOM 0 H SER A 26 -5.108 -8.228 3.208 1.00 0.00 H new ATOM 0 HA SER A 26 -3.073 -6.678 4.065 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.159 -9.492 2.950 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.632 -8.807 3.469 1.00 0.00 H new ATOM 0 HG SER A 26 -2.712 -9.941 5.180 1.00 0.00 H new ATOM 358 N HIS A 27 -2.673 -7.332 0.852 1.00 0.00 N ATOM 359 CA HIS A 27 -1.965 -6.910 -0.352 1.00 0.00 C ATOM 360 C HIS A 27 -2.142 -5.413 -0.589 1.00 0.00 C ATOM 361 O HIS A 27 -1.189 -4.712 -0.932 1.00 0.00 O ATOM 362 CB HIS A 27 -2.467 -7.693 -1.565 1.00 0.00 C ATOM 363 CG HIS A 27 -1.901 -9.076 -1.661 1.00 0.00 C ATOM 364 ND1 HIS A 27 -1.180 -9.521 -2.749 1.00 0.00 N ATOM 365 CD2 HIS A 27 -1.951 -10.116 -0.796 1.00 0.00 C ATOM 366 CE1 HIS A 27 -0.813 -10.774 -2.550 1.00 0.00 C ATOM 367 NE2 HIS A 27 -1.268 -11.159 -1.371 1.00 0.00 N ATOM 0 H HIS A 27 -3.391 -8.039 0.693 1.00 0.00 H new ATOM 0 HA HIS A 27 -0.904 -7.115 -0.211 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -3.554 -7.756 -1.522 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.216 -7.143 -2.472 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -2.438 -10.124 0.168 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -0.239 -11.381 -3.235 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -1.134 -12.081 -0.956 1.00 0.00 H new ATOM 375 N LEU A 28 -3.366 -4.931 -0.405 1.00 0.00 N ATOM 376 CA LEU A 28 -3.668 -3.517 -0.599 1.00 0.00 C ATOM 377 C LEU A 28 -2.984 -2.663 0.464 1.00 0.00 C ATOM 378 O LEU A 28 -2.307 -1.685 0.148 1.00 0.00 O ATOM 379 CB LEU A 28 -5.180 -3.288 -0.559 1.00 0.00 C ATOM 380 CG LEU A 28 -5.635 -1.835 -0.413 1.00 0.00 C ATOM 381 CD1 LEU A 28 -5.163 -1.006 -1.598 1.00 0.00 C ATOM 382 CD2 LEU A 28 -7.149 -1.762 -0.278 1.00 0.00 C ATOM 0 H LEU A 28 -4.165 -5.498 -0.122 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.288 -3.220 -1.576 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.613 -3.693 -1.474 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.593 -3.862 0.271 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.189 -1.424 0.492 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.496 0.025 -1.477 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.075 -1.032 -1.650 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.580 -1.416 -2.518 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.455 -0.721 -0.175 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.615 -2.191 -1.165 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.463 -2.321 0.603 1.00 0.00 H new ATOM 394 N ALA A 29 -3.166 -3.040 1.725 1.00 0.00 N ATOM 395 CA ALA A 29 -2.563 -2.311 2.835 1.00 0.00 C ATOM 396 C ALA A 29 -1.086 -2.037 2.574 1.00 0.00 C ATOM 397 O ALA A 29 -0.621 -0.906 2.712 1.00 0.00 O ATOM 398 CB ALA A 29 -2.737 -3.087 4.132 1.00 0.00 C ATOM 0 H ALA A 29 -3.726 -3.846 2.004 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.072 -1.352 2.927 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.282 -2.531 4.952 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.799 -3.226 4.333 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.254 -4.060 4.041 1.00 0.00 H new ATOM 404 N ARG A 30 -0.353 -3.080 2.197 1.00 0.00 N ATOM 405 CA ARG A 30 1.073 -2.951 1.919 1.00 0.00 C ATOM 406 C ARG A 30 1.312 -2.040 0.718 1.00 0.00 C ATOM 407 O ARG A 30 2.315 -1.328 0.656 1.00 0.00 O ATOM 408 CB ARG A 30 1.690 -4.327 1.660 1.00 0.00 C ATOM 409 CG ARG A 30 1.068 -5.061 0.483 1.00 0.00 C ATOM 410 CD ARG A 30 1.945 -6.215 0.020 1.00 0.00 C ATOM 411 NE ARG A 30 2.953 -5.784 -0.945 1.00 0.00 N ATOM 412 CZ ARG A 30 3.573 -6.611 -1.778 1.00 0.00 C ATOM 413 NH1 ARG A 30 3.291 -7.907 -1.764 1.00 0.00 N ATOM 414 NH2 ARG A 30 4.479 -6.144 -2.627 1.00 0.00 N ATOM 0 H ARG A 30 -0.723 -4.023 2.077 1.00 0.00 H new ATOM 0 HA ARG A 30 1.550 -2.505 2.792 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.759 -4.209 1.480 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.583 -4.938 2.556 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.086 -5.440 0.767 1.00 0.00 H new ATOM 0 HG3 ARG A 30 0.915 -4.365 -0.342 1.00 0.00 H new ATOM 0 HD2 ARG A 30 2.438 -6.664 0.882 1.00 0.00 H new ATOM 0 HD3 ARG A 30 1.320 -6.987 -0.429 1.00 0.00 H new ATOM 0 HE ARG A 30 3.194 -4.793 -0.981 1.00 0.00 H new ATOM 0 HH11 ARG A 30 2.596 -8.271 -1.112 1.00 0.00 H new ATOM 0 HH12 ARG A 30 3.769 -8.540 -2.405 1.00 0.00 H new ATOM 0 HH21 ARG A 30 4.700 -5.148 -2.640 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.955 -6.781 -3.266 1.00 0.00 H new ATOM 428 N HIS A 31 0.385 -2.069 -0.234 1.00 0.00 N ATOM 429 CA HIS A 31 0.495 -1.246 -1.433 1.00 0.00 C ATOM 430 C HIS A 31 0.340 0.233 -1.093 1.00 0.00 C ATOM 431 O HIS A 31 1.195 1.052 -1.433 1.00 0.00 O ATOM 432 CB HIS A 31 -0.560 -1.659 -2.460 1.00 0.00 C ATOM 433 CG HIS A 31 -1.020 -0.532 -3.332 1.00 0.00 C ATOM 434 ND1 HIS A 31 -0.395 -0.191 -4.513 1.00 0.00 N ATOM 435 CD2 HIS A 31 -2.051 0.334 -3.191 1.00 0.00 C ATOM 436 CE1 HIS A 31 -1.022 0.836 -5.060 1.00 0.00 C ATOM 437 NE2 HIS A 31 -2.031 1.173 -4.277 1.00 0.00 N ATOM 0 H HIS A 31 -0.450 -2.653 -0.198 1.00 0.00 H new ATOM 0 HA HIS A 31 1.486 -1.400 -1.860 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.153 -2.451 -3.089 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.420 -2.077 -1.937 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.758 0.360 -2.375 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.755 1.318 -5.989 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -2.688 1.933 -4.451 1.00 0.00 H new ATOM 445 N ARG A 32 -0.757 0.569 -0.421 1.00 0.00 N ATOM 446 CA ARG A 32 -1.025 1.950 -0.037 1.00 0.00 C ATOM 447 C ARG A 32 0.259 2.654 0.393 1.00 0.00 C ATOM 448 O ARG A 32 0.370 3.875 0.298 1.00 0.00 O ATOM 449 CB ARG A 32 -2.049 1.996 1.098 1.00 0.00 C ATOM 450 CG ARG A 32 -3.402 1.415 0.722 1.00 0.00 C ATOM 451 CD ARG A 32 -4.410 1.572 1.850 1.00 0.00 C ATOM 452 NE ARG A 32 -4.649 2.974 2.179 1.00 0.00 N ATOM 453 CZ ARG A 32 -3.888 3.674 3.013 1.00 0.00 C ATOM 454 NH1 ARG A 32 -2.844 3.105 3.599 1.00 0.00 N ATOM 455 NH2 ARG A 32 -4.170 4.947 3.262 1.00 0.00 N ATOM 0 H ARG A 32 -1.474 -0.096 -0.131 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.431 2.470 -0.905 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.654 1.450 1.955 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -2.183 3.031 1.414 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.776 1.912 -0.173 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.290 0.359 0.477 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -5.351 1.101 1.564 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -4.048 1.049 2.735 1.00 0.00 H new ATOM 0 HE ARG A 32 -5.444 3.442 1.744 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -2.623 2.127 3.410 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.261 3.645 4.239 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -4.972 5.389 2.813 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -3.585 5.483 3.903 1.00 0.00 H new ATOM 469 N GLY A 33 1.226 1.873 0.866 1.00 0.00 N ATOM 470 CA GLY A 33 2.488 2.439 1.304 1.00 0.00 C ATOM 471 C GLY A 33 3.168 3.250 0.218 1.00 0.00 C ATOM 472 O GLY A 33 3.661 4.349 0.472 1.00 0.00 O ATOM 0 H GLY A 33 1.158 0.859 0.953 1.00 0.00 H new ATOM 0 HA2 GLY A 33 2.316 3.074 2.173 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.152 1.635 1.623 1.00 0.00 H new ATOM 476 N ILE A 34 3.195 2.707 -0.994 1.00 0.00 N ATOM 477 CA ILE A 34 3.820 3.387 -2.122 1.00 0.00 C ATOM 478 C ILE A 34 3.368 4.841 -2.205 1.00 0.00 C ATOM 479 O ILE A 34 4.045 5.680 -2.799 1.00 0.00 O ATOM 480 CB ILE A 34 3.498 2.683 -3.453 1.00 0.00 C ATOM 481 CG1 ILE A 34 2.016 2.847 -3.796 1.00 0.00 C ATOM 482 CG2 ILE A 34 3.870 1.210 -3.377 1.00 0.00 C ATOM 483 CD1 ILE A 34 1.740 2.883 -5.283 1.00 0.00 C ATOM 0 H ILE A 34 2.791 1.798 -1.220 1.00 0.00 H new ATOM 0 HA ILE A 34 4.897 3.353 -1.955 1.00 0.00 H new ATOM 0 HB ILE A 34 4.088 3.146 -4.244 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.455 2.025 -3.350 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.646 3.767 -3.344 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.636 0.726 -4.325 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.937 1.114 -3.174 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.304 0.733 -2.577 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.670 3.001 -5.452 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.273 3.721 -5.732 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.079 1.952 -5.739 1.00 0.00 H new ATOM 495 N HIS A 35 2.218 5.133 -1.605 1.00 0.00 N ATOM 496 CA HIS A 35 1.675 6.487 -1.610 1.00 0.00 C ATOM 497 C HIS A 35 2.309 7.330 -0.507 1.00 0.00 C ATOM 498 O HIS A 35 2.835 8.413 -0.763 1.00 0.00 O ATOM 499 CB HIS A 35 0.157 6.451 -1.432 1.00 0.00 C ATOM 500 CG HIS A 35 -0.558 5.735 -2.536 1.00 0.00 C ATOM 501 ND1 HIS A 35 -0.315 5.976 -3.871 1.00 0.00 N ATOM 502 CD2 HIS A 35 -1.514 4.777 -2.496 1.00 0.00 C ATOM 503 CE1 HIS A 35 -1.092 5.199 -4.605 1.00 0.00 C ATOM 504 NE2 HIS A 35 -1.829 4.461 -3.795 1.00 0.00 N ATOM 0 H HIS A 35 1.644 4.450 -1.109 1.00 0.00 H new ATOM 0 HA HIS A 35 1.909 6.943 -2.572 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.078 5.967 -0.484 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.218 7.473 -1.370 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.359 6.649 -4.236 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.948 4.342 -1.608 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.120 5.172 -5.684 1.00 0.00 H new