USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=5 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 -10:sc= -2.05 USER MOD Set 1.2: A 18 CYS SG : rot -49:sc= 1.01 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -6.4! C(o=-11!,f=-11!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -3.17 X(o=-11,f=-11) USER MOD Set 2.1: A 13 HIS : no HD1:sc= -4.26! C(o=-5.4!,f=-4.7!) USER MOD Set 2.2: A 25 ASN : amide:sc= -1.19 K(o=-5.4,f=-6.8!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= -1.06 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.994 K(o=-0.99,f=-5.2!) USER MOD Single : A 32 GLN : amide:sc= -0.384 K(o=-0.38,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -1.857 -8.800 -0.488 1.00 0.00 N ATOM 125 CA PRO A 12 -2.302 -8.411 -1.829 1.00 0.00 C ATOM 126 C PRO A 12 -2.235 -6.904 -2.049 1.00 0.00 C ATOM 127 O PRO A 12 -2.662 -6.398 -3.087 1.00 0.00 O ATOM 128 CB PRO A 12 -3.754 -8.894 -1.875 1.00 0.00 C ATOM 129 CG PRO A 12 -4.189 -8.920 -0.450 1.00 0.00 C ATOM 130 CD PRO A 12 -2.968 -9.282 0.349 1.00 0.00 C ATOM 0 HA PRO A 12 -1.671 -8.839 -2.607 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.376 -8.223 -2.467 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.829 -9.882 -2.330 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.582 -7.950 -0.144 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.985 -9.649 -0.298 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.971 -8.802 1.328 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.905 -10.356 0.521 1.00 0.00 H new ATOM 138 N HIS A 13 -1.695 -6.191 -1.066 1.00 0.00 N ATOM 139 CA HIS A 13 -1.570 -4.740 -1.153 1.00 0.00 C ATOM 140 C HIS A 13 -0.322 -4.257 -0.421 1.00 0.00 C ATOM 141 O HIS A 13 -0.288 -4.219 0.809 1.00 0.00 O ATOM 142 CB HIS A 13 -2.811 -4.065 -0.569 1.00 0.00 C ATOM 143 CG HIS A 13 -4.073 -4.391 -1.307 1.00 0.00 C ATOM 144 ND1 HIS A 13 -4.345 -3.924 -2.575 1.00 0.00 N ATOM 145 CD2 HIS A 13 -5.139 -5.143 -0.948 1.00 0.00 C ATOM 146 CE1 HIS A 13 -5.525 -4.374 -2.964 1.00 0.00 C ATOM 147 NE2 HIS A 13 -6.028 -5.117 -1.995 1.00 0.00 N ATOM 0 H HIS A 13 -1.337 -6.594 -0.200 1.00 0.00 H new ATOM 0 HA HIS A 13 -1.479 -4.470 -2.205 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -2.921 -4.365 0.473 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -2.664 -2.985 -0.576 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -5.267 -5.666 -0.012 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -5.998 -4.169 -3.913 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -6.929 -5.594 -2.020 1.00 0.00 H new ATOM 155 N GLU A 14 0.702 -3.891 -1.185 1.00 0.00 N ATOM 156 CA GLU A 14 1.953 -3.412 -0.608 1.00 0.00 C ATOM 157 C GLU A 14 2.124 -1.914 -0.845 1.00 0.00 C ATOM 158 O GLU A 14 1.753 -1.395 -1.899 1.00 0.00 O ATOM 159 CB GLU A 14 3.140 -4.173 -1.203 1.00 0.00 C ATOM 160 CG GLU A 14 4.330 -4.274 -0.265 1.00 0.00 C ATOM 161 CD GLU A 14 5.287 -5.384 -0.655 1.00 0.00 C ATOM 162 OE1 GLU A 14 5.414 -5.658 -1.867 1.00 0.00 O ATOM 163 OE2 GLU A 14 5.909 -5.977 0.251 1.00 0.00 O ATOM 0 H GLU A 14 0.690 -3.917 -2.205 1.00 0.00 H new ATOM 0 HA GLU A 14 1.919 -3.590 0.467 1.00 0.00 H new ATOM 0 HB2 GLU A 14 2.817 -5.178 -1.476 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.454 -3.679 -2.122 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.864 -3.324 -0.258 1.00 0.00 H new ATOM 0 HG3 GLU A 14 3.974 -4.446 0.751 1.00 0.00 H new ATOM 170 N CYS A 15 2.687 -1.225 0.141 1.00 0.00 N ATOM 171 CA CYS A 15 2.907 0.212 0.042 1.00 0.00 C ATOM 172 C CYS A 15 4.252 0.513 -0.613 1.00 0.00 C ATOM 173 O CYS A 15 5.296 0.468 0.040 1.00 0.00 O ATOM 174 CB CYS A 15 2.848 0.855 1.429 1.00 0.00 C ATOM 175 SG CYS A 15 2.484 2.640 1.406 1.00 0.00 S ATOM 0 H CYS A 15 3.000 -1.639 1.019 1.00 0.00 H new ATOM 0 HA CYS A 15 2.117 0.633 -0.580 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.086 0.347 2.021 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.802 0.696 1.932 1.00 0.00 H new ATOM 0 HG CYS A 15 2.551 3.081 0.185 1.00 0.00 H new ATOM 180 N ARG A 16 4.220 0.820 -1.905 1.00 0.00 N ATOM 181 CA ARG A 16 5.436 1.127 -2.649 1.00 0.00 C ATOM 182 C ARG A 16 6.105 2.384 -2.100 1.00 0.00 C ATOM 183 O ARG A 16 7.254 2.680 -2.429 1.00 0.00 O ATOM 184 CB ARG A 16 5.118 1.312 -4.134 1.00 0.00 C ATOM 185 CG ARG A 16 4.824 2.752 -4.519 1.00 0.00 C ATOM 186 CD ARG A 16 3.507 3.230 -3.926 1.00 0.00 C ATOM 187 NE ARG A 16 2.374 2.928 -4.796 1.00 0.00 N ATOM 188 CZ ARG A 16 1.991 3.707 -5.801 1.00 0.00 C ATOM 189 NH1 ARG A 16 2.647 4.829 -6.061 1.00 0.00 N ATOM 190 NH2 ARG A 16 0.949 3.365 -6.548 1.00 0.00 N ATOM 0 H ARG A 16 3.365 0.863 -2.459 1.00 0.00 H new ATOM 0 HA ARG A 16 6.124 0.290 -2.534 1.00 0.00 H new ATOM 0 HB2 ARG A 16 5.960 0.952 -4.725 1.00 0.00 H new ATOM 0 HB3 ARG A 16 4.259 0.693 -4.393 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.634 3.395 -4.174 1.00 0.00 H new ATOM 0 HG3 ARG A 16 4.788 2.839 -5.605 1.00 0.00 H new ATOM 0 HD2 ARG A 16 3.354 2.759 -2.955 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.556 4.305 -3.754 1.00 0.00 H new ATOM 0 HE ARG A 16 1.848 2.072 -4.622 1.00 0.00 H new ATOM 0 HH11 ARG A 16 3.448 5.096 -5.489 1.00 0.00 H new ATOM 0 HH12 ARG A 16 2.351 5.426 -6.834 1.00 0.00 H new ATOM 0 HH21 ARG A 16 0.441 2.503 -6.351 1.00 0.00 H new ATOM 0 HH22 ARG A 16 0.656 3.964 -7.320 1.00 0.00 H new ATOM 204 N GLU A 17 5.378 3.119 -1.265 1.00 0.00 N ATOM 205 CA GLU A 17 5.902 4.344 -0.673 1.00 0.00 C ATOM 206 C GLU A 17 6.961 4.031 0.380 1.00 0.00 C ATOM 207 O GLU A 17 8.089 4.521 0.308 1.00 0.00 O ATOM 208 CB GLU A 17 4.769 5.159 -0.045 1.00 0.00 C ATOM 209 CG GLU A 17 3.748 5.659 -1.053 1.00 0.00 C ATOM 210 CD GLU A 17 4.224 6.886 -1.805 1.00 0.00 C ATOM 211 OE1 GLU A 17 4.504 7.913 -1.151 1.00 0.00 O ATOM 212 OE2 GLU A 17 4.317 6.820 -3.049 1.00 0.00 O ATOM 0 H GLU A 17 4.425 2.888 -0.983 1.00 0.00 H new ATOM 0 HA GLU A 17 6.366 4.930 -1.467 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.262 4.546 0.700 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.196 6.013 0.482 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.527 4.864 -1.765 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.817 5.892 -0.536 1.00 0.00 H new ATOM 219 N CYS A 18 6.590 3.211 1.358 1.00 0.00 N ATOM 220 CA CYS A 18 7.506 2.831 2.427 1.00 0.00 C ATOM 221 C CYS A 18 7.852 1.347 2.345 1.00 0.00 C ATOM 222 O CYS A 18 9.004 0.956 2.532 1.00 0.00 O ATOM 223 CB CYS A 18 6.891 3.148 3.791 1.00 0.00 C ATOM 224 SG CYS A 18 5.242 2.418 4.051 1.00 0.00 S ATOM 0 H CYS A 18 5.661 2.797 1.432 1.00 0.00 H new ATOM 0 HA CYS A 18 8.423 3.407 2.307 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.562 2.791 4.572 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.819 4.230 3.903 1.00 0.00 H new ATOM 0 HG CYS A 18 4.488 2.673 3.023 1.00 0.00 H new ATOM 229 N GLY A 19 6.845 0.525 2.065 1.00 0.00 N ATOM 230 CA GLY A 19 7.063 -0.906 1.963 1.00 0.00 C ATOM 231 C GLY A 19 6.055 -1.704 2.766 1.00 0.00 C ATOM 232 O GLY A 19 6.036 -2.934 2.707 1.00 0.00 O ATOM 0 H GLY A 19 5.883 0.824 1.907 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.008 -1.205 0.916 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.069 -1.143 2.310 1.00 0.00 H new ATOM 236 N LYS A 20 5.214 -1.004 3.520 1.00 0.00 N ATOM 237 CA LYS A 20 4.197 -1.654 4.339 1.00 0.00 C ATOM 238 C LYS A 20 3.334 -2.587 3.496 1.00 0.00 C ATOM 239 O LYS A 20 3.564 -2.748 2.297 1.00 0.00 O ATOM 240 CB LYS A 20 3.317 -0.606 5.023 1.00 0.00 C ATOM 241 CG LYS A 20 3.832 -0.173 6.384 1.00 0.00 C ATOM 242 CD LYS A 20 2.825 0.703 7.109 1.00 0.00 C ATOM 243 CE LYS A 20 3.039 0.670 8.615 1.00 0.00 C ATOM 244 NZ LYS A 20 4.223 1.475 9.024 1.00 0.00 N ATOM 0 H LYS A 20 5.217 0.014 3.581 1.00 0.00 H new ATOM 0 HA LYS A 20 4.704 -2.246 5.101 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.241 0.269 4.378 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.310 -1.007 5.136 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.051 -1.054 6.988 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.769 0.371 6.263 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.909 1.729 6.751 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.815 0.366 6.877 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.150 1.051 9.117 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.171 -0.362 8.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.335 1.427 10.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.076 1.096 8.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.086 2.465 8.736 1.00 0.00 H new ATOM 258 N SER A 21 2.338 -3.199 4.130 1.00 0.00 N ATOM 259 CA SER A 21 1.442 -4.117 3.438 1.00 0.00 C ATOM 260 C SER A 21 0.126 -4.267 4.196 1.00 0.00 C ATOM 261 O SER A 21 0.098 -4.232 5.427 1.00 0.00 O ATOM 262 CB SER A 21 2.106 -5.485 3.273 1.00 0.00 C ATOM 263 OG SER A 21 3.451 -5.351 2.846 1.00 0.00 O ATOM 0 H SER A 21 2.132 -3.075 5.121 1.00 0.00 H new ATOM 0 HA SER A 21 1.229 -3.703 2.452 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.074 -6.025 4.219 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.548 -6.078 2.548 1.00 0.00 H new ATOM 0 HG SER A 21 3.854 -6.239 2.749 1.00 0.00 H new ATOM 269 N PHE A 22 -0.962 -4.433 3.453 1.00 0.00 N ATOM 270 CA PHE A 22 -2.282 -4.587 4.054 1.00 0.00 C ATOM 271 C PHE A 22 -3.076 -5.683 3.349 1.00 0.00 C ATOM 272 O PHE A 22 -3.036 -5.805 2.125 1.00 0.00 O ATOM 273 CB PHE A 22 -3.051 -3.265 3.992 1.00 0.00 C ATOM 274 CG PHE A 22 -2.266 -2.091 4.502 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.208 -1.578 3.769 1.00 0.00 C ATOM 276 CD2 PHE A 22 -2.587 -1.499 5.713 1.00 0.00 C ATOM 277 CE1 PHE A 22 -0.483 -0.497 4.237 1.00 0.00 C ATOM 278 CE2 PHE A 22 -1.867 -0.418 6.185 1.00 0.00 C ATOM 279 CZ PHE A 22 -0.814 0.084 5.445 1.00 0.00 C ATOM 0 H PHE A 22 -0.956 -4.464 2.433 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.148 -4.873 5.097 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.347 -3.074 2.960 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.968 -3.359 4.574 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.947 -2.027 2.822 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.410 -1.887 6.295 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.341 -0.108 3.658 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.127 0.034 7.131 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.251 0.930 5.811 1.00 0.00 H new ATOM 289 N SER A 23 -3.796 -6.480 4.132 1.00 0.00 N ATOM 290 CA SER A 23 -4.596 -7.570 3.586 1.00 0.00 C ATOM 291 C SER A 23 -5.793 -7.028 2.809 1.00 0.00 C ATOM 292 O SER A 23 -6.310 -7.687 1.906 1.00 0.00 O ATOM 293 CB SER A 23 -5.078 -8.491 4.708 1.00 0.00 C ATOM 294 OG SER A 23 -5.525 -9.733 4.193 1.00 0.00 O ATOM 0 H SER A 23 -3.842 -6.391 5.147 1.00 0.00 H new ATOM 0 HA SER A 23 -3.968 -8.141 2.902 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.268 -8.659 5.418 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.887 -8.009 5.256 1.00 0.00 H new ATOM 0 HG SER A 23 -5.826 -10.304 4.931 1.00 0.00 H new ATOM 300 N PHE A 24 -6.227 -5.824 3.166 1.00 0.00 N ATOM 301 CA PHE A 24 -7.363 -5.194 2.504 1.00 0.00 C ATOM 302 C PHE A 24 -6.953 -3.871 1.863 1.00 0.00 C ATOM 303 O PHE A 24 -6.299 -3.041 2.492 1.00 0.00 O ATOM 304 CB PHE A 24 -8.497 -4.959 3.504 1.00 0.00 C ATOM 305 CG PHE A 24 -9.271 -6.203 3.834 1.00 0.00 C ATOM 306 CD1 PHE A 24 -8.705 -7.202 4.609 1.00 0.00 C ATOM 307 CD2 PHE A 24 -10.566 -6.373 3.371 1.00 0.00 C ATOM 308 CE1 PHE A 24 -9.415 -8.348 4.914 1.00 0.00 C ATOM 309 CE2 PHE A 24 -11.281 -7.516 3.673 1.00 0.00 C ATOM 310 CZ PHE A 24 -10.705 -8.505 4.446 1.00 0.00 C ATOM 0 H PHE A 24 -5.809 -5.265 3.910 1.00 0.00 H new ATOM 0 HA PHE A 24 -7.713 -5.865 1.720 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -8.081 -4.545 4.422 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -9.180 -4.212 3.098 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -7.697 -7.084 4.979 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -11.022 -5.603 2.767 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -8.961 -9.120 5.518 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -12.289 -7.636 3.305 1.00 0.00 H new ATOM 0 HZ PHE A 24 -11.262 -9.399 4.684 1.00 0.00 H new ATOM 320 N ASN A 25 -7.342 -3.683 0.606 1.00 0.00 N ATOM 321 CA ASN A 25 -7.015 -2.462 -0.121 1.00 0.00 C ATOM 322 C ASN A 25 -7.390 -1.227 0.692 1.00 0.00 C ATOM 323 O ASN A 25 -6.535 -0.406 1.023 1.00 0.00 O ATOM 324 CB ASN A 25 -7.738 -2.438 -1.469 1.00 0.00 C ATOM 325 CG ASN A 25 -7.485 -1.156 -2.238 1.00 0.00 C ATOM 326 OD1 ASN A 25 -8.245 -0.193 -2.129 1.00 0.00 O ATOM 327 ND2 ASN A 25 -6.413 -1.137 -3.021 1.00 0.00 N ATOM 0 H ASN A 25 -7.884 -4.361 0.070 1.00 0.00 H new ATOM 0 HA ASN A 25 -5.939 -2.448 -0.293 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.412 -3.288 -2.068 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.809 -2.555 -1.306 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.192 -0.301 -3.563 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.811 -1.958 -3.081 1.00 0.00 H new ATOM 334 N SER A 26 -8.674 -1.103 1.012 1.00 0.00 N ATOM 335 CA SER A 26 -9.164 0.033 1.783 1.00 0.00 C ATOM 336 C SER A 26 -8.123 0.486 2.803 1.00 0.00 C ATOM 337 O SER A 26 -7.926 1.682 3.013 1.00 0.00 O ATOM 338 CB SER A 26 -10.468 -0.332 2.497 1.00 0.00 C ATOM 339 OG SER A 26 -10.299 -1.478 3.313 1.00 0.00 O ATOM 0 H SER A 26 -9.394 -1.776 0.749 1.00 0.00 H new ATOM 0 HA SER A 26 -9.354 0.855 1.092 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.799 0.508 3.108 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.250 -0.518 1.761 1.00 0.00 H new ATOM 0 HG SER A 26 -11.145 -1.689 3.759 1.00 0.00 H new ATOM 345 N GLN A 27 -7.461 -0.479 3.432 1.00 0.00 N ATOM 346 CA GLN A 27 -6.440 -0.180 4.429 1.00 0.00 C ATOM 347 C GLN A 27 -5.258 0.547 3.797 1.00 0.00 C ATOM 348 O GLN A 27 -4.971 1.697 4.133 1.00 0.00 O ATOM 349 CB GLN A 27 -5.962 -1.467 5.103 1.00 0.00 C ATOM 350 CG GLN A 27 -7.083 -2.272 5.741 1.00 0.00 C ATOM 351 CD GLN A 27 -6.569 -3.435 6.566 1.00 0.00 C ATOM 352 OE1 GLN A 27 -6.701 -4.595 6.175 1.00 0.00 O ATOM 353 NE2 GLN A 27 -5.979 -3.131 7.716 1.00 0.00 N ATOM 0 H GLN A 27 -7.613 -1.474 3.269 1.00 0.00 H new ATOM 0 HA GLN A 27 -6.883 0.472 5.182 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.455 -2.088 4.364 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.226 -1.216 5.867 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.680 -1.617 6.376 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.744 -2.649 4.961 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.891 -2.156 8.002 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.614 -3.873 8.314 1.00 0.00 H new ATOM 362 N LEU A 28 -4.574 -0.131 2.882 1.00 0.00 N ATOM 363 CA LEU A 28 -3.421 0.450 2.202 1.00 0.00 C ATOM 364 C LEU A 28 -3.737 1.854 1.698 1.00 0.00 C ATOM 365 O LEU A 28 -2.853 2.706 1.609 1.00 0.00 O ATOM 366 CB LEU A 28 -2.991 -0.439 1.035 1.00 0.00 C ATOM 367 CG LEU A 28 -1.925 0.142 0.106 1.00 0.00 C ATOM 368 CD1 LEU A 28 -0.681 0.523 0.894 1.00 0.00 C ATOM 369 CD2 LEU A 28 -1.578 -0.851 -0.995 1.00 0.00 C ATOM 0 H LEU A 28 -4.798 -1.084 2.594 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.603 0.517 2.919 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.618 -1.380 1.439 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.873 -0.675 0.440 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.327 1.043 -0.358 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.067 0.935 0.216 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.940 1.269 1.645 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.277 -0.362 1.386 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.818 -0.421 -1.647 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.196 -1.770 -0.549 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.471 -1.075 -1.578 1.00 0.00 H new ATOM 381 N ILE A 29 -5.004 2.089 1.370 1.00 0.00 N ATOM 382 CA ILE A 29 -5.437 3.390 0.878 1.00 0.00 C ATOM 383 C ILE A 29 -5.451 4.425 1.998 1.00 0.00 C ATOM 384 O ILE A 29 -5.052 5.573 1.803 1.00 0.00 O ATOM 385 CB ILE A 29 -6.839 3.315 0.245 1.00 0.00 C ATOM 386 CG1 ILE A 29 -6.934 2.112 -0.696 1.00 0.00 C ATOM 387 CG2 ILE A 29 -7.154 4.604 -0.500 1.00 0.00 C ATOM 388 CD1 ILE A 29 -6.507 2.420 -2.114 1.00 0.00 C ATOM 0 H ILE A 29 -5.748 1.394 1.437 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.719 3.693 0.116 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.574 3.189 1.040 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.314 1.305 -0.305 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.961 1.748 -0.705 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -8.148 4.535 -0.942 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -7.123 5.443 0.195 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.417 4.758 -1.288 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.600 1.522 -2.725 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.143 3.205 -2.523 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.470 2.755 -2.117 1.00 0.00 H new ATOM 400 N VAL A 30 -5.913 4.010 3.173 1.00 0.00 N ATOM 401 CA VAL A 30 -5.978 4.899 4.327 1.00 0.00 C ATOM 402 C VAL A 30 -4.583 5.207 4.862 1.00 0.00 C ATOM 403 O VAL A 30 -4.365 6.239 5.498 1.00 0.00 O ATOM 404 CB VAL A 30 -6.827 4.290 5.459 1.00 0.00 C ATOM 405 CG1 VAL A 30 -6.802 5.187 6.687 1.00 0.00 C ATOM 406 CG2 VAL A 30 -8.254 4.057 4.987 1.00 0.00 C ATOM 0 H VAL A 30 -6.248 3.063 3.351 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.447 5.823 3.989 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.398 3.327 5.734 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.407 4.741 7.476 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.775 5.298 7.036 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -7.206 6.166 6.430 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -8.840 3.626 5.799 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -8.696 5.006 4.684 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -8.250 3.371 4.140 1.00 0.00 H new ATOM 416 N HIS A 31 -3.642 4.306 4.599 1.00 0.00 N ATOM 417 CA HIS A 31 -2.267 4.482 5.053 1.00 0.00 C ATOM 418 C HIS A 31 -1.498 5.403 4.111 1.00 0.00 C ATOM 419 O HIS A 31 -0.857 6.358 4.549 1.00 0.00 O ATOM 420 CB HIS A 31 -1.563 3.128 5.149 1.00 0.00 C ATOM 421 CG HIS A 31 -0.069 3.230 5.156 1.00 0.00 C ATOM 422 ND1 HIS A 31 0.648 3.722 6.227 1.00 0.00 N ATOM 423 CD2 HIS A 31 0.845 2.898 4.214 1.00 0.00 C ATOM 424 CE1 HIS A 31 1.937 3.689 5.943 1.00 0.00 C ATOM 425 NE2 HIS A 31 2.084 3.193 4.727 1.00 0.00 N ATOM 0 H HIS A 31 -3.806 3.447 4.074 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.292 4.941 6.041 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.889 2.622 6.058 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.873 2.506 4.309 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.638 2.479 3.240 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.736 4.012 6.594 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.973 3.052 4.248 1.00 0.00 H new ATOM 433 N GLN A 32 -1.566 5.108 2.816 1.00 0.00 N ATOM 434 CA GLN A 32 -0.874 5.910 1.814 1.00 0.00 C ATOM 435 C GLN A 32 -1.201 7.390 1.980 1.00 0.00 C ATOM 436 O GLN A 32 -0.436 8.256 1.554 1.00 0.00 O ATOM 437 CB GLN A 32 -1.255 5.446 0.407 1.00 0.00 C ATOM 438 CG GLN A 32 -0.546 4.173 -0.027 1.00 0.00 C ATOM 439 CD GLN A 32 -0.442 4.047 -1.534 1.00 0.00 C ATOM 440 OE1 GLN A 32 -0.423 5.048 -2.252 1.00 0.00 O ATOM 441 NE2 GLN A 32 -0.375 2.815 -2.022 1.00 0.00 N ATOM 0 H GLN A 32 -2.092 4.321 2.437 1.00 0.00 H new ATOM 0 HA GLN A 32 0.198 5.776 1.955 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.332 5.284 0.366 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.025 6.240 -0.303 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.454 4.154 0.405 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.081 3.310 0.370 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.394 2.014 -1.390 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.304 2.668 -3.029 1.00 0.00 H new ATOM 450 N ARG A 33 -2.341 7.673 2.600 1.00 0.00 N ATOM 451 CA ARG A 33 -2.770 9.049 2.821 1.00 0.00 C ATOM 452 C ARG A 33 -1.797 9.781 3.740 1.00 0.00 C ATOM 453 O ARG A 33 -1.918 10.988 3.954 1.00 0.00 O ATOM 454 CB ARG A 33 -4.176 9.077 3.423 1.00 0.00 C ATOM 455 CG ARG A 33 -5.115 8.042 2.826 1.00 0.00 C ATOM 456 CD ARG A 33 -6.565 8.495 2.901 1.00 0.00 C ATOM 457 NE ARG A 33 -6.798 9.715 2.133 1.00 0.00 N ATOM 458 CZ ARG A 33 -7.997 10.099 1.710 1.00 0.00 C ATOM 459 NH1 ARG A 33 -9.066 9.363 1.980 1.00 0.00 N ATOM 460 NH2 ARG A 33 -8.128 11.222 1.016 1.00 0.00 N ATOM 0 H ARG A 33 -2.985 6.968 2.959 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.785 9.558 1.857 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.105 8.913 4.498 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.604 10.069 3.279 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.843 7.860 1.786 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.000 7.097 3.356 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.212 7.702 2.527 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.838 8.665 3.942 1.00 0.00 H new ATOM 0 HE ARG A 33 -5.996 10.304 1.909 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.969 8.499 2.514 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -9.986 9.660 1.654 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.308 11.791 0.807 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -9.049 11.516 0.691 1.00 0.00 H new ATOM 474 N ILE A 34 -0.834 9.043 4.282 1.00 0.00 N ATOM 475 CA ILE A 34 0.159 9.622 5.178 1.00 0.00 C ATOM 476 C ILE A 34 1.354 10.160 4.399 1.00 0.00 C ATOM 477 O ILE A 34 2.002 11.120 4.819 1.00 0.00 O ATOM 478 CB ILE A 34 0.655 8.592 6.210 1.00 0.00 C ATOM 479 CG1 ILE A 34 1.670 7.643 5.568 1.00 0.00 C ATOM 480 CG2 ILE A 34 -0.517 7.812 6.785 1.00 0.00 C ATOM 481 CD1 ILE A 34 2.259 6.642 6.538 1.00 0.00 C ATOM 0 H ILE A 34 -0.721 8.043 4.116 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.330 10.443 5.703 1.00 0.00 H new ATOM 0 HB ILE A 34 1.147 9.123 7.025 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.187 7.105 4.752 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.477 8.230 5.129 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.150 7.088 7.513 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -1.207 8.500 7.274 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -1.035 7.288 5.981 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.970 6.003 6.014 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.771 7.172 7.341 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.461 6.030 6.958 1.00 0.00 H new ATOM 493 N HIS A 35 1.641 9.537 3.260 1.00 0.00 N ATOM 494 CA HIS A 35 2.758 9.955 2.420 1.00 0.00 C ATOM 495 C HIS A 35 2.415 11.231 1.656 1.00 0.00 C ATOM 496 O HIS A 35 3.199 12.180 1.627 1.00 0.00 O ATOM 497 CB HIS A 35 3.129 8.844 1.438 1.00 0.00 C ATOM 498 CG HIS A 35 3.665 7.613 2.102 1.00 0.00 C ATOM 499 ND1 HIS A 35 4.878 7.579 2.758 1.00 0.00 N ATOM 500 CD2 HIS A 35 3.146 6.367 2.210 1.00 0.00 C ATOM 501 CE1 HIS A 35 5.082 6.366 3.239 1.00 0.00 C ATOM 502 NE2 HIS A 35 4.046 5.612 2.921 1.00 0.00 N ATOM 0 H HIS A 35 1.116 8.741 2.898 1.00 0.00 H new ATOM 0 HA HIS A 35 3.611 10.157 3.067 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.248 8.578 0.854 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.874 9.223 0.738 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.201 6.030 1.811 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.949 6.045 3.798 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.932 4.628 3.164 1.00 0.00 H new