USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 176 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 24 HIS : no HD1:sc= -5.19! C(o=-5.1!,f=-5.9!) USER MOD Set 1.2: A 26 SER OG : rot 180:sc= 0.0401 USER MOD Set 2.1: A 15 CYS SG : rot -174:sc= -0.984 USER MOD Set 2.2: A 18 CYS SG : rot -121:sc= -0.155 USER MOD Set 2.3: A 31 HIS : no HE2:sc= -6.03! C(o=-7.3!,f=-11!) USER MOD Set 2.4: A 35 HIS : no HE2:sc= -0.175 K(o=-7.3,f=-8.5) USER MOD Single : A 13 SER OG : rot 33:sc= 0.236 USER MOD Single : A 16 GLN : amide:sc= -2.11 K(o=-2.1,f=-7.9!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= -0.0321 USER MOD Single : A 32 GLN : amide:sc= -0.79 K(o=-0.79,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 136 N SER A 13 -4.836 2.452 1.965 1.00 0.00 N ATOM 137 CA SER A 13 -3.490 1.909 1.822 1.00 0.00 C ATOM 138 C SER A 13 -3.471 0.416 2.136 1.00 0.00 C ATOM 139 O SER A 13 -2.829 -0.019 3.091 1.00 0.00 O ATOM 140 CB SER A 13 -2.519 2.649 2.744 1.00 0.00 C ATOM 141 OG SER A 13 -2.768 4.044 2.733 1.00 0.00 O ATOM 0 HA SER A 13 -3.175 2.049 0.788 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.615 2.267 3.760 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.494 2.457 2.427 1.00 0.00 H new ATOM 0 HG SER A 13 -3.727 4.204 2.607 1.00 0.00 H new ATOM 147 N GLU A 14 -4.179 -0.363 1.324 1.00 0.00 N ATOM 148 CA GLU A 14 -4.243 -1.807 1.516 1.00 0.00 C ATOM 149 C GLU A 14 -3.081 -2.501 0.812 1.00 0.00 C ATOM 150 O GLU A 14 -2.668 -2.097 -0.275 1.00 0.00 O ATOM 151 CB GLU A 14 -5.572 -2.354 0.991 1.00 0.00 C ATOM 152 CG GLU A 14 -5.560 -3.855 0.751 1.00 0.00 C ATOM 153 CD GLU A 14 -6.851 -4.357 0.134 1.00 0.00 C ATOM 154 OE1 GLU A 14 -7.930 -4.035 0.673 1.00 0.00 O ATOM 155 OE2 GLU A 14 -6.782 -5.072 -0.888 1.00 0.00 O ATOM 0 H GLU A 14 -4.716 -0.019 0.528 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.171 -2.010 2.585 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.361 -2.115 1.704 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.821 -1.847 0.059 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -4.726 -4.108 0.096 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.390 -4.369 1.697 1.00 0.00 H new ATOM 162 N CYS A 15 -2.558 -3.549 1.441 1.00 0.00 N ATOM 163 CA CYS A 15 -1.442 -4.300 0.878 1.00 0.00 C ATOM 164 C CYS A 15 -1.935 -5.318 -0.147 1.00 0.00 C ATOM 165 O CYS A 15 -2.575 -6.308 0.205 1.00 0.00 O ATOM 166 CB CYS A 15 -0.668 -5.013 1.988 1.00 0.00 C ATOM 167 SG CYS A 15 1.005 -5.546 1.503 1.00 0.00 S ATOM 0 H CYS A 15 -2.889 -3.897 2.341 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.778 -3.596 0.376 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.591 -4.347 2.848 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.237 -5.885 2.310 1.00 0.00 H new ATOM 0 HG CYS A 15 1.533 -6.245 2.463 1.00 0.00 H new ATOM 172 N GLN A 16 -1.631 -5.065 -1.417 1.00 0.00 N ATOM 173 CA GLN A 16 -2.043 -5.959 -2.492 1.00 0.00 C ATOM 174 C GLN A 16 -1.277 -7.276 -2.429 1.00 0.00 C ATOM 175 O GLN A 16 -1.696 -8.277 -3.011 1.00 0.00 O ATOM 176 CB GLN A 16 -1.823 -5.292 -3.851 1.00 0.00 C ATOM 177 CG GLN A 16 -0.368 -4.954 -4.134 1.00 0.00 C ATOM 178 CD GLN A 16 0.379 -6.095 -4.796 1.00 0.00 C ATOM 179 OE1 GLN A 16 1.084 -6.857 -4.134 1.00 0.00 O ATOM 180 NE2 GLN A 16 0.227 -6.219 -6.109 1.00 0.00 N ATOM 0 H GLN A 16 -1.102 -4.249 -1.725 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.105 -6.171 -2.367 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -2.193 -5.953 -4.635 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.416 -4.378 -3.898 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -0.322 -4.074 -4.776 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.129 -4.694 -3.199 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -0.367 -5.564 -6.618 1.00 0.00 H new ATOM 0 HE22 GLN A 16 0.705 -6.969 -6.609 1.00 0.00 H new ATOM 189 N GLU A 17 -0.153 -7.268 -1.720 1.00 0.00 N ATOM 190 CA GLU A 17 0.672 -8.463 -1.583 1.00 0.00 C ATOM 191 C GLU A 17 -0.064 -9.544 -0.796 1.00 0.00 C ATOM 192 O GLU A 17 -0.081 -10.711 -1.189 1.00 0.00 O ATOM 193 CB GLU A 17 1.992 -8.121 -0.889 1.00 0.00 C ATOM 194 CG GLU A 17 2.985 -7.406 -1.790 1.00 0.00 C ATOM 195 CD GLU A 17 4.132 -6.784 -1.016 1.00 0.00 C ATOM 196 OE1 GLU A 17 3.992 -5.623 -0.578 1.00 0.00 O ATOM 197 OE2 GLU A 17 5.168 -7.460 -0.847 1.00 0.00 O ATOM 0 H GLU A 17 0.207 -6.448 -1.232 1.00 0.00 H new ATOM 0 HA GLU A 17 0.883 -8.845 -2.582 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.785 -7.495 -0.021 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.447 -9.040 -0.518 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.384 -8.113 -2.518 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.466 -6.629 -2.351 1.00 0.00 H new ATOM 204 N CYS A 18 -0.670 -9.148 0.318 1.00 0.00 N ATOM 205 CA CYS A 18 -1.406 -10.081 1.162 1.00 0.00 C ATOM 206 C CYS A 18 -2.876 -9.683 1.259 1.00 0.00 C ATOM 207 O CYS A 18 -3.764 -10.533 1.223 1.00 0.00 O ATOM 208 CB CYS A 18 -0.787 -10.135 2.560 1.00 0.00 C ATOM 209 SG CYS A 18 -0.627 -8.508 3.365 1.00 0.00 S ATOM 0 H CYS A 18 -0.666 -8.186 0.657 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.345 -11.070 0.707 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.396 -10.782 3.191 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.200 -10.593 2.492 1.00 0.00 H new ATOM 0 HG CYS A 18 0.623 -8.282 3.641 1.00 0.00 H new ATOM 214 N GLY A 19 -3.125 -8.383 1.383 1.00 0.00 N ATOM 215 CA GLY A 19 -4.487 -7.894 1.483 1.00 0.00 C ATOM 216 C GLY A 19 -4.797 -7.317 2.850 1.00 0.00 C ATOM 217 O GLY A 19 -5.871 -7.556 3.405 1.00 0.00 O ATOM 0 H GLY A 19 -2.407 -7.659 1.416 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.652 -7.130 0.724 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.179 -8.709 1.271 1.00 0.00 H new ATOM 221 N LYS A 20 -3.855 -6.557 3.398 1.00 0.00 N ATOM 222 CA LYS A 20 -4.031 -5.945 4.709 1.00 0.00 C ATOM 223 C LYS A 20 -4.306 -4.450 4.579 1.00 0.00 C ATOM 224 O LYS A 20 -3.474 -3.699 4.068 1.00 0.00 O ATOM 225 CB LYS A 20 -2.788 -6.173 5.572 1.00 0.00 C ATOM 226 CG LYS A 20 -3.074 -6.162 7.064 1.00 0.00 C ATOM 227 CD LYS A 20 -2.063 -6.999 7.831 1.00 0.00 C ATOM 228 CE LYS A 20 -2.081 -6.671 9.316 1.00 0.00 C ATOM 229 NZ LYS A 20 -3.176 -7.386 10.029 1.00 0.00 N ATOM 0 H LYS A 20 -2.961 -6.350 2.953 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.890 -6.414 5.189 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.340 -7.130 5.303 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.052 -5.401 5.346 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.053 -5.136 7.432 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.078 -6.545 7.246 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.282 -8.057 7.688 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.065 -6.823 7.430 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.122 -6.941 9.759 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.202 -5.596 9.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.154 -7.136 11.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.093 -7.110 9.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.046 -8.413 9.924 1.00 0.00 H new ATOM 243 N ILE A 21 -5.475 -4.025 5.045 1.00 0.00 N ATOM 244 CA ILE A 21 -5.857 -2.620 4.983 1.00 0.00 C ATOM 245 C ILE A 21 -5.196 -1.820 6.101 1.00 0.00 C ATOM 246 O ILE A 21 -5.141 -2.265 7.248 1.00 0.00 O ATOM 247 CB ILE A 21 -7.384 -2.446 5.077 1.00 0.00 C ATOM 248 CG1 ILE A 21 -8.076 -3.200 3.939 1.00 0.00 C ATOM 249 CG2 ILE A 21 -7.753 -0.970 5.043 1.00 0.00 C ATOM 250 CD1 ILE A 21 -8.308 -4.664 4.237 1.00 0.00 C ATOM 0 H ILE A 21 -6.174 -4.634 5.470 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.516 -2.243 4.019 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.724 -2.863 6.025 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -9.034 -2.724 3.729 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.472 -3.113 3.036 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -8.836 -0.864 5.110 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -7.285 -0.459 5.884 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.403 -0.529 4.110 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -8.802 -5.135 3.387 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.352 -5.154 4.418 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -8.938 -4.760 5.121 1.00 0.00 H new ATOM 262 N PHE A 22 -4.697 -0.637 5.760 1.00 0.00 N ATOM 263 CA PHE A 22 -4.040 0.226 6.735 1.00 0.00 C ATOM 264 C PHE A 22 -4.620 1.636 6.691 1.00 0.00 C ATOM 265 O PHE A 22 -4.767 2.225 5.620 1.00 0.00 O ATOM 266 CB PHE A 22 -2.533 0.273 6.473 1.00 0.00 C ATOM 267 CG PHE A 22 -1.855 -1.057 6.634 1.00 0.00 C ATOM 268 CD1 PHE A 22 -1.495 -1.519 7.890 1.00 0.00 C ATOM 269 CD2 PHE A 22 -1.575 -1.845 5.529 1.00 0.00 C ATOM 270 CE1 PHE A 22 -0.871 -2.742 8.041 1.00 0.00 C ATOM 271 CE2 PHE A 22 -0.952 -3.070 5.674 1.00 0.00 C ATOM 272 CZ PHE A 22 -0.598 -3.518 6.932 1.00 0.00 C ATOM 0 H PHE A 22 -4.735 -0.254 4.816 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.216 -0.189 7.727 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.359 0.640 5.461 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.076 0.990 7.155 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.705 -0.916 8.761 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.847 -1.498 4.543 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.597 -3.091 9.026 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.742 -3.676 4.805 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.108 -4.474 7.048 1.00 0.00 H new ATOM 282 N ARG A 23 -4.949 2.171 7.862 1.00 0.00 N ATOM 283 CA ARG A 23 -5.515 3.512 7.958 1.00 0.00 C ATOM 284 C ARG A 23 -4.751 4.489 7.070 1.00 0.00 C ATOM 285 O ARG A 23 -5.270 4.960 6.057 1.00 0.00 O ATOM 286 CB ARG A 23 -5.488 3.997 9.409 1.00 0.00 C ATOM 287 CG ARG A 23 -6.520 5.072 9.711 1.00 0.00 C ATOM 288 CD ARG A 23 -7.844 4.466 10.148 1.00 0.00 C ATOM 289 NE ARG A 23 -8.828 5.489 10.490 1.00 0.00 N ATOM 290 CZ ARG A 23 -9.966 5.232 11.125 1.00 0.00 C ATOM 291 NH1 ARG A 23 -10.262 3.991 11.485 1.00 0.00 N ATOM 292 NH2 ARG A 23 -10.811 6.217 11.401 1.00 0.00 N ATOM 0 H ARG A 23 -4.834 1.697 8.758 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.549 3.468 7.615 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.657 3.147 10.070 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.495 4.385 9.635 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.143 5.730 10.494 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.675 5.688 8.825 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.237 3.838 9.348 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -7.680 3.819 11.010 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.631 6.454 10.227 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -9.615 3.231 11.274 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.137 3.796 11.973 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.587 7.173 11.125 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.684 6.018 11.889 1.00 0.00 H new ATOM 306 N HIS A 24 -3.515 4.790 7.456 1.00 0.00 N ATOM 307 CA HIS A 24 -2.679 5.712 6.694 1.00 0.00 C ATOM 308 C HIS A 24 -1.547 4.966 5.994 1.00 0.00 C ATOM 309 O HIS A 24 -1.047 3.961 6.500 1.00 0.00 O ATOM 310 CB HIS A 24 -2.105 6.791 7.612 1.00 0.00 C ATOM 311 CG HIS A 24 -1.694 6.275 8.957 1.00 0.00 C ATOM 312 ND1 HIS A 24 -0.382 6.020 9.296 1.00 0.00 N ATOM 313 CD2 HIS A 24 -2.429 5.969 10.051 1.00 0.00 C ATOM 314 CE1 HIS A 24 -0.328 5.577 10.540 1.00 0.00 C ATOM 315 NE2 HIS A 24 -1.558 5.538 11.021 1.00 0.00 N ATOM 0 H HIS A 24 -3.070 4.409 8.291 1.00 0.00 H new ATOM 0 HA HIS A 24 -3.301 6.186 5.935 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -1.242 7.247 7.128 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.848 7.577 7.745 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -3.502 6.049 10.144 1.00 0.00 H new ATOM 0 HE1 HIS A 24 0.568 5.295 11.072 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -1.818 5.237 11.960 1.00 0.00 H new ATOM 323 N SER A 25 -1.147 5.465 4.829 1.00 0.00 N ATOM 324 CA SER A 25 -0.077 4.844 4.058 1.00 0.00 C ATOM 325 C SER A 25 1.055 4.384 4.973 1.00 0.00 C ATOM 326 O SER A 25 1.488 3.233 4.912 1.00 0.00 O ATOM 327 CB SER A 25 0.463 5.823 3.014 1.00 0.00 C ATOM 328 OG SER A 25 0.849 7.047 3.614 1.00 0.00 O ATOM 0 H SER A 25 -1.548 6.298 4.398 1.00 0.00 H new ATOM 0 HA SER A 25 -0.488 3.972 3.550 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.318 5.380 2.503 1.00 0.00 H new ATOM 0 HB3 SER A 25 -0.299 6.010 2.257 1.00 0.00 H new ATOM 0 HG SER A 25 1.192 7.655 2.926 1.00 0.00 H new ATOM 334 N SER A 26 1.529 5.292 5.820 1.00 0.00 N ATOM 335 CA SER A 26 2.613 4.982 6.745 1.00 0.00 C ATOM 336 C SER A 26 2.504 3.545 7.247 1.00 0.00 C ATOM 337 O SER A 26 3.384 2.720 6.998 1.00 0.00 O ATOM 338 CB SER A 26 2.594 5.950 7.929 1.00 0.00 C ATOM 339 OG SER A 26 2.366 7.280 7.496 1.00 0.00 O ATOM 0 H SER A 26 1.180 6.248 5.885 1.00 0.00 H new ATOM 0 HA SER A 26 3.556 5.092 6.210 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.815 5.654 8.632 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.543 5.895 8.463 1.00 0.00 H new ATOM 0 HG SER A 26 2.357 7.879 8.271 1.00 0.00 H new ATOM 345 N LEU A 27 1.419 3.253 7.954 1.00 0.00 N ATOM 346 CA LEU A 27 1.193 1.916 8.492 1.00 0.00 C ATOM 347 C LEU A 27 1.546 0.848 7.462 1.00 0.00 C ATOM 348 O LEU A 27 2.244 -0.120 7.769 1.00 0.00 O ATOM 349 CB LEU A 27 -0.265 1.759 8.927 1.00 0.00 C ATOM 350 CG LEU A 27 -0.593 2.210 10.351 1.00 0.00 C ATOM 351 CD1 LEU A 27 -2.097 2.203 10.580 1.00 0.00 C ATOM 352 CD2 LEU A 27 0.107 1.321 11.367 1.00 0.00 C ATOM 0 H LEU A 27 0.681 3.924 8.168 1.00 0.00 H new ATOM 0 HA LEU A 27 1.840 1.786 9.359 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.892 2.322 8.236 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.542 0.710 8.827 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.231 3.230 10.481 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.311 2.527 11.599 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.576 2.883 9.875 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -2.483 1.195 10.431 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.138 1.657 12.375 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.224 0.290 11.238 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.185 1.377 11.218 1.00 0.00 H new ATOM 364 N LEU A 28 1.061 1.030 6.239 1.00 0.00 N ATOM 365 CA LEU A 28 1.327 0.083 5.162 1.00 0.00 C ATOM 366 C LEU A 28 2.814 0.047 4.823 1.00 0.00 C ATOM 367 O LEU A 28 3.359 -1.006 4.491 1.00 0.00 O ATOM 368 CB LEU A 28 0.518 0.454 3.918 1.00 0.00 C ATOM 369 CG LEU A 28 0.982 -0.173 2.603 1.00 0.00 C ATOM 370 CD1 LEU A 28 0.753 -1.676 2.618 1.00 0.00 C ATOM 371 CD2 LEU A 28 0.263 0.466 1.424 1.00 0.00 C ATOM 0 H LEU A 28 0.482 1.825 5.968 1.00 0.00 H new ATOM 0 HA LEU A 28 1.026 -0.908 5.501 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.521 0.169 4.086 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.537 1.538 3.807 1.00 0.00 H new ATOM 0 HG LEU A 28 2.051 0.010 2.493 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.089 -2.105 1.674 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.314 -2.121 3.439 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.309 -1.881 2.752 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.606 0.007 0.497 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.811 0.315 1.528 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.479 1.534 1.402 1.00 0.00 H new ATOM 383 N ILE A 29 3.464 1.202 4.912 1.00 0.00 N ATOM 384 CA ILE A 29 4.888 1.302 4.618 1.00 0.00 C ATOM 385 C ILE A 29 5.710 0.464 5.592 1.00 0.00 C ATOM 386 O ILE A 29 6.708 -0.146 5.211 1.00 0.00 O ATOM 387 CB ILE A 29 5.374 2.762 4.677 1.00 0.00 C ATOM 388 CG1 ILE A 29 4.599 3.622 3.677 1.00 0.00 C ATOM 389 CG2 ILE A 29 6.868 2.834 4.399 1.00 0.00 C ATOM 390 CD1 ILE A 29 5.001 5.080 3.694 1.00 0.00 C ATOM 0 H ILE A 29 3.027 2.082 5.185 1.00 0.00 H new ATOM 0 HA ILE A 29 5.029 0.922 3.606 1.00 0.00 H new ATOM 0 HB ILE A 29 5.191 3.150 5.679 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.750 3.224 2.674 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.533 3.545 3.893 1.00 0.00 H new ATOM 0 HG21 ILE A 29 7.197 3.872 4.444 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.406 2.250 5.146 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.073 2.431 3.407 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.411 5.629 2.960 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.823 5.495 4.686 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.059 5.169 3.448 1.00 0.00 H new ATOM 402 N GLU A 30 5.281 0.439 6.850 1.00 0.00 N ATOM 403 CA GLU A 30 5.978 -0.325 7.878 1.00 0.00 C ATOM 404 C GLU A 30 5.711 -1.819 7.720 1.00 0.00 C ATOM 405 O GLU A 30 6.558 -2.651 8.049 1.00 0.00 O ATOM 406 CB GLU A 30 5.543 0.137 9.271 1.00 0.00 C ATOM 407 CG GLU A 30 5.666 1.637 9.480 1.00 0.00 C ATOM 408 CD GLU A 30 5.936 2.004 10.926 1.00 0.00 C ATOM 409 OE1 GLU A 30 7.115 1.963 11.337 1.00 0.00 O ATOM 410 OE2 GLU A 30 4.971 2.332 11.646 1.00 0.00 O ATOM 0 H GLU A 30 4.456 0.938 7.181 1.00 0.00 H new ATOM 0 HA GLU A 30 7.048 -0.150 7.762 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.508 -0.161 9.437 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.146 -0.376 10.020 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.471 2.022 8.855 1.00 0.00 H new ATOM 0 HG3 GLU A 30 4.747 2.122 9.151 1.00 0.00 H new ATOM 417 N HIS A 31 4.528 -2.153 7.214 1.00 0.00 N ATOM 418 CA HIS A 31 4.149 -3.547 7.012 1.00 0.00 C ATOM 419 C HIS A 31 4.845 -4.127 5.784 1.00 0.00 C ATOM 420 O HIS A 31 5.394 -5.227 5.833 1.00 0.00 O ATOM 421 CB HIS A 31 2.633 -3.668 6.857 1.00 0.00 C ATOM 422 CG HIS A 31 2.201 -4.908 6.137 1.00 0.00 C ATOM 423 ND1 HIS A 31 1.890 -6.084 6.785 1.00 0.00 N ATOM 424 CD2 HIS A 31 2.027 -5.150 4.817 1.00 0.00 C ATOM 425 CE1 HIS A 31 1.545 -6.997 5.895 1.00 0.00 C ATOM 426 NE2 HIS A 31 1.620 -6.456 4.692 1.00 0.00 N ATOM 0 H HIS A 31 3.816 -1.478 6.936 1.00 0.00 H new ATOM 0 HA HIS A 31 4.464 -4.114 7.888 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.173 -3.653 7.845 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.261 -2.797 6.318 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.921 -6.227 7.794 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.180 -4.447 4.011 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.251 -8.013 6.114 1.00 0.00 H new ATOM 434 N GLN A 32 4.818 -3.379 4.686 1.00 0.00 N ATOM 435 CA GLN A 32 5.445 -3.820 3.446 1.00 0.00 C ATOM 436 C GLN A 32 6.872 -4.297 3.698 1.00 0.00 C ATOM 437 O GLN A 32 7.350 -5.227 3.049 1.00 0.00 O ATOM 438 CB GLN A 32 5.447 -2.687 2.419 1.00 0.00 C ATOM 439 CG GLN A 32 4.102 -2.478 1.741 1.00 0.00 C ATOM 440 CD GLN A 32 4.232 -1.842 0.371 1.00 0.00 C ATOM 441 OE1 GLN A 32 5.326 -1.764 -0.189 1.00 0.00 O ATOM 442 NE2 GLN A 32 3.113 -1.384 -0.177 1.00 0.00 N ATOM 0 H GLN A 32 4.369 -2.465 4.630 1.00 0.00 H new ATOM 0 HA GLN A 32 4.866 -4.655 3.053 1.00 0.00 H new ATOM 0 HB2 GLN A 32 5.744 -1.761 2.912 1.00 0.00 H new ATOM 0 HB3 GLN A 32 6.199 -2.898 1.659 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.595 -3.438 1.645 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.475 -1.848 2.372 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.228 -1.470 0.323 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.138 -0.946 -1.098 1.00 0.00 H new ATOM 451 N ALA A 33 7.548 -3.653 4.644 1.00 0.00 N ATOM 452 CA ALA A 33 8.919 -4.012 4.982 1.00 0.00 C ATOM 453 C ALA A 33 9.034 -5.498 5.306 1.00 0.00 C ATOM 454 O ALA A 33 10.004 -6.154 4.923 1.00 0.00 O ATOM 455 CB ALA A 33 9.410 -3.175 6.154 1.00 0.00 C ATOM 0 H ALA A 33 7.168 -2.880 5.190 1.00 0.00 H new ATOM 0 HA ALA A 33 9.546 -3.807 4.115 1.00 0.00 H new ATOM 0 HB1 ALA A 33 10.436 -3.454 6.396 1.00 0.00 H new ATOM 0 HB2 ALA A 33 9.374 -2.119 5.887 1.00 0.00 H new ATOM 0 HB3 ALA A 33 8.772 -3.352 7.020 1.00 0.00 H new ATOM 461 N LEU A 34 8.039 -6.023 6.012 1.00 0.00 N ATOM 462 CA LEU A 34 8.029 -7.432 6.388 1.00 0.00 C ATOM 463 C LEU A 34 8.157 -8.325 5.158 1.00 0.00 C ATOM 464 O LEU A 34 8.849 -9.343 5.187 1.00 0.00 O ATOM 465 CB LEU A 34 6.743 -7.769 7.145 1.00 0.00 C ATOM 466 CG LEU A 34 5.551 -8.195 6.287 1.00 0.00 C ATOM 467 CD1 LEU A 34 5.580 -9.695 6.040 1.00 0.00 C ATOM 468 CD2 LEU A 34 4.243 -7.787 6.950 1.00 0.00 C ATOM 0 H LEU A 34 7.229 -5.494 6.336 1.00 0.00 H new ATOM 0 HA LEU A 34 8.885 -7.615 7.038 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.961 -8.569 7.852 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.451 -6.897 7.730 1.00 0.00 H new ATOM 0 HG LEU A 34 5.621 -7.688 5.325 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.724 -9.980 5.428 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.501 -9.961 5.522 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.535 -10.222 6.993 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.406 -8.098 6.325 1.00 0.00 H new ATOM 0 HD22 LEU A 34 4.165 -8.266 7.926 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.220 -6.704 7.074 1.00 0.00 H new ATOM 480 N HIS A 35 7.487 -7.935 4.078 1.00 0.00 N ATOM 481 CA HIS A 35 7.528 -8.699 2.836 1.00 0.00 C ATOM 482 C HIS A 35 8.940 -8.718 2.257 1.00 0.00 C ATOM 483 O HIS A 35 9.481 -9.780 1.950 1.00 0.00 O ATOM 484 CB HIS A 35 6.554 -8.108 1.817 1.00 0.00 C ATOM 485 CG HIS A 35 5.116 -8.367 2.142 1.00 0.00 C ATOM 486 ND1 HIS A 35 4.635 -9.613 2.486 1.00 0.00 N ATOM 487 CD2 HIS A 35 4.051 -7.532 2.177 1.00 0.00 C ATOM 488 CE1 HIS A 35 3.337 -9.534 2.716 1.00 0.00 C ATOM 489 NE2 HIS A 35 2.958 -8.281 2.536 1.00 0.00 N ATOM 0 H HIS A 35 6.910 -7.095 4.038 1.00 0.00 H new ATOM 0 HA HIS A 35 7.231 -9.724 3.058 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.715 -7.032 1.754 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.776 -8.521 0.833 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.195 -10.463 2.552 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.060 -6.474 1.962 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.695 -10.354 3.002 1.00 0.00 H new