USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 193 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 26 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 27 HIS : no HD1:sc= -0.139 X(o=-0.14,f=0) USER MOD Set 2.1: A 15 CYS SG : rot 173:sc= -0.69 USER MOD Set 2.2: A 18 CYS SG : rot -59:sc= -0.0349 USER MOD Set 2.3: A 31 HIS : no HE2:sc= -0.779 X(o=-2.8,f=-2.5) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -1.29 X(o=-2.8,f=-2.5) USER MOD Set 3.1: A 14 LYS NZ :NH3+ 151:sc= -0.328 (180deg=-1.16) USER MOD Set 3.2: A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 HIS : no HD1:sc= -0.195 K(o=-0.2,f=-1) USER MOD Single : A 29 ASN : amide:sc= -0.663 K(o=-0.66,f=-2.8!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 135 N TYR A 13 -7.818 -1.222 -1.595 1.00 0.00 N ATOM 136 CA TYR A 13 -6.691 -0.298 -1.541 1.00 0.00 C ATOM 137 C TYR A 13 -5.683 -0.730 -0.481 1.00 0.00 C ATOM 138 O TYR A 13 -5.757 -0.308 0.673 1.00 0.00 O ATOM 139 CB TYR A 13 -7.182 1.121 -1.246 1.00 0.00 C ATOM 140 CG TYR A 13 -8.381 1.531 -2.070 1.00 0.00 C ATOM 141 CD1 TYR A 13 -8.259 1.787 -3.430 1.00 0.00 C ATOM 142 CD2 TYR A 13 -9.636 1.663 -1.489 1.00 0.00 C ATOM 143 CE1 TYR A 13 -9.352 2.162 -4.187 1.00 0.00 C ATOM 144 CE2 TYR A 13 -10.735 2.037 -2.238 1.00 0.00 C ATOM 145 CZ TYR A 13 -10.587 2.285 -3.587 1.00 0.00 C ATOM 146 OH TYR A 13 -11.679 2.659 -4.337 1.00 0.00 O ATOM 0 HA TYR A 13 -6.197 -0.310 -2.512 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.436 1.196 -0.189 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.369 1.823 -1.429 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.293 1.691 -3.904 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.755 1.470 -0.433 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.240 2.358 -5.243 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.704 2.135 -1.770 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.472 2.698 -3.763 1.00 0.00 H new ATOM 156 N LYS A 14 -4.740 -1.576 -0.882 1.00 0.00 N ATOM 157 CA LYS A 14 -3.714 -2.067 0.031 1.00 0.00 C ATOM 158 C LYS A 14 -2.320 -1.703 -0.472 1.00 0.00 C ATOM 159 O LYS A 14 -1.819 -2.298 -1.427 1.00 0.00 O ATOM 160 CB LYS A 14 -3.829 -3.584 0.193 1.00 0.00 C ATOM 161 CG LYS A 14 -3.151 -4.115 1.444 1.00 0.00 C ATOM 162 CD LYS A 14 -1.661 -4.314 1.229 1.00 0.00 C ATOM 163 CE LYS A 14 -1.357 -5.703 0.686 1.00 0.00 C ATOM 164 NZ LYS A 14 -0.013 -5.766 0.047 1.00 0.00 N ATOM 0 H LYS A 14 -4.665 -1.936 -1.833 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.868 -1.592 1.000 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.883 -3.860 0.216 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.392 -4.068 -0.680 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.311 -3.420 2.268 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.608 -5.062 1.732 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.289 -3.561 0.534 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.133 -4.167 2.171 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.408 -6.429 1.497 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.119 -5.983 -0.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.368 -6.730 0.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.095 -5.515 -0.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.628 -5.097 0.520 1.00 0.00 H new ATOM 178 N CYS A 15 -1.698 -0.725 0.177 1.00 0.00 N ATOM 179 CA CYS A 15 -0.362 -0.283 -0.203 1.00 0.00 C ATOM 180 C CYS A 15 0.601 -1.465 -0.278 1.00 0.00 C ATOM 181 O CYS A 15 1.146 -1.900 0.736 1.00 0.00 O ATOM 182 CB CYS A 15 0.160 0.751 0.797 1.00 0.00 C ATOM 183 SG CYS A 15 1.691 1.586 0.273 1.00 0.00 S ATOM 0 H CYS A 15 -2.098 -0.223 0.970 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.425 0.175 -1.190 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.612 1.502 0.963 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.336 0.259 1.753 1.00 0.00 H new ATOM 0 HG CYS A 15 1.969 2.545 1.105 1.00 0.00 H new ATOM 188 N SER A 16 0.805 -1.978 -1.487 1.00 0.00 N ATOM 189 CA SER A 16 1.699 -3.111 -1.695 1.00 0.00 C ATOM 190 C SER A 16 3.124 -2.763 -1.277 1.00 0.00 C ATOM 191 O SER A 16 3.877 -3.624 -0.823 1.00 0.00 O ATOM 192 CB SER A 16 1.678 -3.541 -3.163 1.00 0.00 C ATOM 193 OG SER A 16 0.440 -4.143 -3.500 1.00 0.00 O ATOM 0 H SER A 16 0.364 -1.627 -2.337 1.00 0.00 H new ATOM 0 HA SER A 16 1.348 -3.937 -1.076 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.851 -2.675 -3.802 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.491 -4.243 -3.351 1.00 0.00 H new ATOM 0 HG SER A 16 0.451 -4.407 -4.444 1.00 0.00 H new ATOM 199 N GLU A 17 3.487 -1.493 -1.432 1.00 0.00 N ATOM 200 CA GLU A 17 4.822 -1.031 -1.071 1.00 0.00 C ATOM 201 C GLU A 17 5.196 -1.493 0.334 1.00 0.00 C ATOM 202 O GLU A 17 6.175 -2.216 0.522 1.00 0.00 O ATOM 203 CB GLU A 17 4.897 0.495 -1.155 1.00 0.00 C ATOM 204 CG GLU A 17 5.292 1.011 -2.528 1.00 0.00 C ATOM 205 CD GLU A 17 4.202 0.807 -3.563 1.00 0.00 C ATOM 206 OE1 GLU A 17 4.185 -0.266 -4.202 1.00 0.00 O ATOM 207 OE2 GLU A 17 3.367 1.719 -3.734 1.00 0.00 O ATOM 0 H GLU A 17 2.876 -0.767 -1.805 1.00 0.00 H new ATOM 0 HA GLU A 17 5.532 -1.462 -1.777 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.928 0.913 -0.884 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.616 0.856 -0.420 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.528 2.073 -2.459 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.199 0.503 -2.856 1.00 0.00 H new ATOM 214 N CYS A 18 4.410 -1.071 1.318 1.00 0.00 N ATOM 215 CA CYS A 18 4.658 -1.439 2.707 1.00 0.00 C ATOM 216 C CYS A 18 3.713 -2.552 3.151 1.00 0.00 C ATOM 217 O CYS A 18 4.117 -3.485 3.844 1.00 0.00 O ATOM 218 CB CYS A 18 4.493 -0.221 3.617 1.00 0.00 C ATOM 219 SG CYS A 18 2.817 0.494 3.606 1.00 0.00 S ATOM 0 H CYS A 18 3.595 -0.473 1.179 1.00 0.00 H new ATOM 0 HA CYS A 18 5.682 -1.804 2.783 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.748 -0.506 4.638 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.206 0.546 3.313 1.00 0.00 H new ATOM 0 HG CYS A 18 2.505 0.851 2.395 1.00 0.00 H new ATOM 224 N GLY A 19 2.450 -2.445 2.747 1.00 0.00 N ATOM 225 CA GLY A 19 1.467 -3.448 3.113 1.00 0.00 C ATOM 226 C GLY A 19 0.329 -2.872 3.932 1.00 0.00 C ATOM 227 O GLY A 19 -0.312 -3.584 4.705 1.00 0.00 O ATOM 0 H GLY A 19 2.091 -1.682 2.173 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.065 -3.905 2.209 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.955 -4.240 3.681 1.00 0.00 H new ATOM 231 N LYS A 20 0.076 -1.578 3.764 1.00 0.00 N ATOM 232 CA LYS A 20 -0.992 -0.906 4.494 1.00 0.00 C ATOM 233 C LYS A 20 -2.321 -1.040 3.758 1.00 0.00 C ATOM 234 O LYS A 20 -2.361 -1.448 2.598 1.00 0.00 O ATOM 235 CB LYS A 20 -0.651 0.573 4.689 1.00 0.00 C ATOM 236 CG LYS A 20 0.316 0.829 5.831 1.00 0.00 C ATOM 237 CD LYS A 20 -0.415 1.019 7.149 1.00 0.00 C ATOM 238 CE LYS A 20 0.533 0.906 8.334 1.00 0.00 C ATOM 239 NZ LYS A 20 1.431 2.089 8.440 1.00 0.00 N ATOM 0 H LYS A 20 0.597 -0.974 3.128 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.088 -1.382 5.470 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.221 0.963 3.766 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.571 1.128 4.872 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.010 -0.008 5.916 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.911 1.716 5.613 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.899 1.996 7.160 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.203 0.272 7.240 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.045 0.805 9.253 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.134 0.002 8.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.061 1.974 9.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.001 2.171 7.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.859 2.949 8.561 1.00 0.00 H new ATOM 253 N ALA A 21 -3.408 -0.692 4.440 1.00 0.00 N ATOM 254 CA ALA A 21 -4.738 -0.770 3.849 1.00 0.00 C ATOM 255 C ALA A 21 -5.639 0.342 4.377 1.00 0.00 C ATOM 256 O ALA A 21 -5.536 0.740 5.537 1.00 0.00 O ATOM 257 CB ALA A 21 -5.359 -2.131 4.125 1.00 0.00 C ATOM 0 H ALA A 21 -3.393 -0.353 5.402 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.638 -0.640 2.771 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.352 -2.175 3.678 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.732 -2.911 3.694 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.439 -2.283 5.201 1.00 0.00 H new ATOM 263 N PHE A 22 -6.522 0.839 3.517 1.00 0.00 N ATOM 264 CA PHE A 22 -7.440 1.907 3.897 1.00 0.00 C ATOM 265 C PHE A 22 -8.827 1.665 3.309 1.00 0.00 C ATOM 266 O PHE A 22 -8.990 0.879 2.375 1.00 0.00 O ATOM 267 CB PHE A 22 -6.904 3.261 3.427 1.00 0.00 C ATOM 268 CG PHE A 22 -5.486 3.523 3.849 1.00 0.00 C ATOM 269 CD1 PHE A 22 -5.207 4.032 5.107 1.00 0.00 C ATOM 270 CD2 PHE A 22 -4.433 3.260 2.987 1.00 0.00 C ATOM 271 CE1 PHE A 22 -3.903 4.275 5.497 1.00 0.00 C ATOM 272 CE2 PHE A 22 -3.128 3.500 3.372 1.00 0.00 C ATOM 273 CZ PHE A 22 -2.862 4.008 4.629 1.00 0.00 C ATOM 0 H PHE A 22 -6.621 0.520 2.553 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.521 1.914 4.984 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.966 3.310 2.340 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.543 4.052 3.819 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.017 4.241 5.790 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.635 2.863 2.003 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.698 4.673 6.480 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.316 3.291 2.691 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.843 4.196 4.932 1.00 0.00 H new ATOM 283 N HIS A 23 -9.825 2.346 3.864 1.00 0.00 N ATOM 284 CA HIS A 23 -11.200 2.206 3.396 1.00 0.00 C ATOM 285 C HIS A 23 -11.518 3.246 2.326 1.00 0.00 C ATOM 286 O HIS A 23 -12.169 2.943 1.326 1.00 0.00 O ATOM 287 CB HIS A 23 -12.175 2.345 4.564 1.00 0.00 C ATOM 288 CG HIS A 23 -13.613 2.214 4.163 1.00 0.00 C ATOM 289 ND1 HIS A 23 -14.091 1.164 3.409 1.00 0.00 N ATOM 290 CD2 HIS A 23 -14.678 3.008 4.418 1.00 0.00 C ATOM 291 CE1 HIS A 23 -15.388 1.319 3.215 1.00 0.00 C ATOM 292 NE2 HIS A 23 -15.770 2.430 3.818 1.00 0.00 N ATOM 0 H HIS A 23 -9.707 3.000 4.638 1.00 0.00 H new ATOM 0 HA HIS A 23 -11.309 1.214 2.958 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -11.944 1.586 5.312 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -12.025 3.315 5.038 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -14.671 3.926 4.987 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -16.028 0.651 2.658 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -16.721 2.799 3.835 1.00 0.00 H new ATOM 300 N ARG A 24 -11.054 4.472 2.543 1.00 0.00 N ATOM 301 CA ARG A 24 -11.291 5.558 1.599 1.00 0.00 C ATOM 302 C ARG A 24 -10.053 5.815 0.745 1.00 0.00 C ATOM 303 O ARG A 24 -9.002 6.204 1.256 1.00 0.00 O ATOM 304 CB ARG A 24 -11.683 6.834 2.344 1.00 0.00 C ATOM 305 CG ARG A 24 -13.039 6.749 3.027 1.00 0.00 C ATOM 306 CD ARG A 24 -13.509 8.114 3.505 1.00 0.00 C ATOM 307 NE ARG A 24 -14.849 8.060 4.082 1.00 0.00 N ATOM 308 CZ ARG A 24 -15.393 9.057 4.772 1.00 0.00 C ATOM 309 NH1 ARG A 24 -14.715 10.179 4.968 1.00 0.00 N ATOM 310 NH2 ARG A 24 -16.618 8.932 5.266 1.00 0.00 N ATOM 0 H ARG A 24 -10.511 4.739 3.365 1.00 0.00 H new ATOM 0 HA ARG A 24 -12.110 5.263 0.943 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.922 7.056 3.092 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.691 7.667 1.641 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -13.771 6.333 2.335 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -12.978 6.067 3.875 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -12.810 8.499 4.248 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -13.502 8.813 2.669 1.00 0.00 H new ATOM 0 HE ARG A 24 -15.398 7.211 3.948 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.773 10.279 4.589 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -15.135 10.943 5.498 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -17.143 8.070 5.116 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -17.035 9.698 5.796 1.00 0.00 H new ATOM 324 N HIS A 25 -10.184 5.594 -0.560 1.00 0.00 N ATOM 325 CA HIS A 25 -9.076 5.802 -1.486 1.00 0.00 C ATOM 326 C HIS A 25 -8.260 7.028 -1.089 1.00 0.00 C ATOM 327 O HIS A 25 -7.034 6.966 -0.990 1.00 0.00 O ATOM 328 CB HIS A 25 -9.600 5.964 -2.913 1.00 0.00 C ATOM 329 CG HIS A 25 -8.633 6.643 -3.832 1.00 0.00 C ATOM 330 ND1 HIS A 25 -8.539 8.015 -3.945 1.00 0.00 N ATOM 331 CD2 HIS A 25 -7.713 6.133 -4.684 1.00 0.00 C ATOM 332 CE1 HIS A 25 -7.604 8.318 -4.828 1.00 0.00 C ATOM 333 NE2 HIS A 25 -7.087 7.194 -5.291 1.00 0.00 N ATOM 0 H HIS A 25 -11.046 5.271 -1.000 1.00 0.00 H new ATOM 0 HA HIS A 25 -8.428 4.926 -1.442 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -9.842 4.981 -3.316 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -10.528 6.536 -2.888 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -7.509 5.086 -4.855 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -7.312 9.315 -5.121 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -6.344 7.125 -5.986 1.00 0.00 H new ATOM 341 N THR A 26 -8.947 8.144 -0.863 1.00 0.00 N ATOM 342 CA THR A 26 -8.286 9.385 -0.479 1.00 0.00 C ATOM 343 C THR A 26 -7.176 9.126 0.533 1.00 0.00 C ATOM 344 O THR A 26 -6.033 9.540 0.336 1.00 0.00 O ATOM 345 CB THR A 26 -9.286 10.392 0.119 1.00 0.00 C ATOM 346 OG1 THR A 26 -10.151 9.731 1.050 1.00 0.00 O ATOM 347 CG2 THR A 26 -10.116 11.046 -0.976 1.00 0.00 C ATOM 0 H THR A 26 -9.962 8.213 -0.939 1.00 0.00 H new ATOM 0 HA THR A 26 -7.855 9.808 -1.387 1.00 0.00 H new ATOM 0 HB THR A 26 -8.721 11.167 0.637 1.00 0.00 H new ATOM 0 HG1 THR A 26 -10.782 10.379 1.427 1.00 0.00 H new ATOM 0 HG21 THR A 26 -10.815 11.753 -0.529 1.00 0.00 H new ATOM 0 HG22 THR A 26 -9.457 11.573 -1.666 1.00 0.00 H new ATOM 0 HG23 THR A 26 -10.671 10.280 -1.518 1.00 0.00 H new ATOM 355 N HIS A 27 -7.519 8.438 1.617 1.00 0.00 N ATOM 356 CA HIS A 27 -6.550 8.123 2.661 1.00 0.00 C ATOM 357 C HIS A 27 -5.298 7.485 2.065 1.00 0.00 C ATOM 358 O HIS A 27 -4.182 7.953 2.293 1.00 0.00 O ATOM 359 CB HIS A 27 -7.170 7.185 3.697 1.00 0.00 C ATOM 360 CG HIS A 27 -8.239 7.829 4.524 1.00 0.00 C ATOM 361 ND1 HIS A 27 -8.674 7.313 5.726 1.00 0.00 N ATOM 362 CD2 HIS A 27 -8.961 8.956 4.317 1.00 0.00 C ATOM 363 CE1 HIS A 27 -9.618 8.094 6.222 1.00 0.00 C ATOM 364 NE2 HIS A 27 -9.811 9.098 5.386 1.00 0.00 N ATOM 0 H HIS A 27 -8.460 8.088 1.796 1.00 0.00 H new ATOM 0 HA HIS A 27 -6.265 9.054 3.150 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -7.590 6.319 3.186 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.385 6.816 4.357 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -8.883 9.620 3.469 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -10.143 7.938 7.153 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -10.482 9.855 5.514 1.00 0.00 H new ATOM 372 N LEU A 28 -5.491 6.415 1.302 1.00 0.00 N ATOM 373 CA LEU A 28 -4.378 5.712 0.674 1.00 0.00 C ATOM 374 C LEU A 28 -3.463 6.688 -0.060 1.00 0.00 C ATOM 375 O LEU A 28 -2.312 6.885 0.328 1.00 0.00 O ATOM 376 CB LEU A 28 -4.901 4.655 -0.300 1.00 0.00 C ATOM 377 CG LEU A 28 -3.868 4.049 -1.251 1.00 0.00 C ATOM 378 CD1 LEU A 28 -2.960 3.083 -0.506 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.559 3.348 -2.412 1.00 0.00 C ATOM 0 H LEU A 28 -6.408 6.015 1.103 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.801 5.221 1.458 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.351 3.848 0.278 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.697 5.101 -0.896 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.254 4.855 -1.653 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.231 2.661 -1.198 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.439 3.614 0.290 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.558 2.280 -0.075 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.809 2.923 -3.079 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.197 2.552 -2.029 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.167 4.067 -2.961 1.00 0.00 H new ATOM 391 N ASN A 29 -3.983 7.296 -1.120 1.00 0.00 N ATOM 392 CA ASN A 29 -3.213 8.253 -1.907 1.00 0.00 C ATOM 393 C ASN A 29 -2.351 9.130 -1.005 1.00 0.00 C ATOM 394 O ASN A 29 -1.133 9.197 -1.169 1.00 0.00 O ATOM 395 CB ASN A 29 -4.149 9.127 -2.744 1.00 0.00 C ATOM 396 CG ASN A 29 -3.402 10.186 -3.531 1.00 0.00 C ATOM 397 OD1 ASN A 29 -2.172 10.235 -3.514 1.00 0.00 O ATOM 398 ND2 ASN A 29 -4.143 11.039 -4.227 1.00 0.00 N ATOM 0 H ASN A 29 -4.934 7.144 -1.455 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.557 7.693 -2.574 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.712 8.496 -3.432 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.874 9.609 -2.088 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -3.696 11.772 -4.777 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.160 10.961 -4.212 1.00 0.00 H new ATOM 405 N GLU A 30 -2.991 9.800 -0.052 1.00 0.00 N ATOM 406 CA GLU A 30 -2.282 10.673 0.876 1.00 0.00 C ATOM 407 C GLU A 30 -1.171 9.914 1.596 1.00 0.00 C ATOM 408 O GLU A 30 -0.060 10.419 1.754 1.00 0.00 O ATOM 409 CB GLU A 30 -3.254 11.266 1.897 1.00 0.00 C ATOM 410 CG GLU A 30 -2.845 12.640 2.400 1.00 0.00 C ATOM 411 CD GLU A 30 -3.554 13.026 3.684 1.00 0.00 C ATOM 412 OE1 GLU A 30 -3.805 12.130 4.517 1.00 0.00 O ATOM 413 OE2 GLU A 30 -3.857 14.226 3.856 1.00 0.00 O ATOM 0 H GLU A 30 -3.999 9.755 0.098 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.832 11.482 0.301 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.244 11.333 1.447 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -3.335 10.587 2.746 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.768 12.657 2.565 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -3.061 13.383 1.632 1.00 0.00 H new ATOM 420 N HIS A 31 -1.481 8.697 2.032 1.00 0.00 N ATOM 421 CA HIS A 31 -0.509 7.867 2.735 1.00 0.00 C ATOM 422 C HIS A 31 0.716 7.608 1.864 1.00 0.00 C ATOM 423 O HIS A 31 1.852 7.773 2.310 1.00 0.00 O ATOM 424 CB HIS A 31 -1.146 6.539 3.148 1.00 0.00 C ATOM 425 CG HIS A 31 -0.156 5.428 3.321 1.00 0.00 C ATOM 426 ND1 HIS A 31 0.433 5.126 4.531 1.00 0.00 N ATOM 427 CD2 HIS A 31 0.347 4.544 2.428 1.00 0.00 C ATOM 428 CE1 HIS A 31 1.256 4.105 4.374 1.00 0.00 C ATOM 429 NE2 HIS A 31 1.223 3.733 3.107 1.00 0.00 N ATOM 0 H HIS A 31 -2.397 8.264 1.911 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.190 8.403 3.629 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.688 6.681 4.083 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.879 6.248 2.396 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.260 5.615 5.409 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.105 4.487 1.377 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.855 3.651 5.150 1.00 0.00 H new ATOM 437 N ARG A 32 0.478 7.200 0.622 1.00 0.00 N ATOM 438 CA ARG A 32 1.562 6.916 -0.310 1.00 0.00 C ATOM 439 C ARG A 32 2.609 8.027 -0.281 1.00 0.00 C ATOM 440 O ARG A 32 3.755 7.823 -0.680 1.00 0.00 O ATOM 441 CB ARG A 32 1.014 6.754 -1.729 1.00 0.00 C ATOM 442 CG ARG A 32 -0.031 5.658 -1.856 1.00 0.00 C ATOM 443 CD ARG A 32 -0.420 5.425 -3.308 1.00 0.00 C ATOM 444 NE ARG A 32 -0.876 6.652 -3.957 1.00 0.00 N ATOM 445 CZ ARG A 32 -1.605 6.669 -5.067 1.00 0.00 C ATOM 446 NH1 ARG A 32 -1.960 5.531 -5.648 1.00 0.00 N ATOM 447 NH2 ARG A 32 -1.982 7.825 -5.597 1.00 0.00 N ATOM 0 H ARG A 32 -0.456 7.059 0.238 1.00 0.00 H new ATOM 0 HA ARG A 32 2.037 5.984 -0.003 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.578 7.700 -2.051 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.840 6.537 -2.406 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.356 4.733 -1.429 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.916 5.929 -1.280 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.435 5.023 -3.852 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.209 4.675 -3.356 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.620 7.544 -3.534 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.673 4.640 -5.242 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.520 5.547 -6.500 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -1.712 8.702 -5.152 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -2.542 7.837 -6.450 1.00 0.00 H new ATOM 461 N ARG A 33 2.205 9.201 0.192 1.00 0.00 N ATOM 462 CA ARG A 33 3.106 10.344 0.271 1.00 0.00 C ATOM 463 C ARG A 33 4.412 9.960 0.961 1.00 0.00 C ATOM 464 O ARG A 33 5.496 10.333 0.512 1.00 0.00 O ATOM 465 CB ARG A 33 2.439 11.496 1.025 1.00 0.00 C ATOM 466 CG ARG A 33 1.328 12.174 0.240 1.00 0.00 C ATOM 467 CD ARG A 33 0.606 13.215 1.082 1.00 0.00 C ATOM 468 NE ARG A 33 1.524 14.213 1.624 1.00 0.00 N ATOM 469 CZ ARG A 33 1.152 15.436 1.984 1.00 0.00 C ATOM 470 NH1 ARG A 33 -0.114 15.810 1.860 1.00 0.00 N ATOM 471 NH2 ARG A 33 2.046 16.288 2.469 1.00 0.00 N ATOM 0 H ARG A 33 1.259 9.386 0.526 1.00 0.00 H new ATOM 0 HA ARG A 33 3.332 10.667 -0.745 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.032 11.118 1.963 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.196 12.237 1.282 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.746 12.649 -0.648 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.615 11.425 -0.105 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.151 13.711 0.475 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.084 12.720 1.901 1.00 0.00 H new ATOM 0 HE ARG A 33 2.505 13.957 1.732 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.804 15.158 1.488 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.398 16.750 2.137 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.021 16.004 2.566 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.758 17.227 2.745 1.00 0.00 H new ATOM 485 N ILE A 34 4.300 9.213 2.055 1.00 0.00 N ATOM 486 CA ILE A 34 5.471 8.778 2.806 1.00 0.00 C ATOM 487 C ILE A 34 6.410 7.954 1.932 1.00 0.00 C ATOM 488 O ILE A 34 7.597 7.822 2.229 1.00 0.00 O ATOM 489 CB ILE A 34 5.072 7.946 4.039 1.00 0.00 C ATOM 490 CG1 ILE A 34 4.456 6.614 3.604 1.00 0.00 C ATOM 491 CG2 ILE A 34 4.101 8.726 4.912 1.00 0.00 C ATOM 492 CD1 ILE A 34 4.688 5.491 4.590 1.00 0.00 C ATOM 0 H ILE A 34 3.410 8.897 2.441 1.00 0.00 H new ATOM 0 HA ILE A 34 5.986 9.680 3.138 1.00 0.00 H new ATOM 0 HB ILE A 34 5.967 7.737 4.624 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.383 6.748 3.464 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.871 6.329 2.637 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.828 8.125 5.779 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.573 9.650 5.245 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.205 8.962 4.338 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.224 4.578 4.217 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.759 5.330 4.713 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.248 5.755 5.552 1.00 0.00 H new ATOM 504 N HIS A 35 5.870 7.401 0.850 1.00 0.00 N ATOM 505 CA HIS A 35 6.660 6.590 -0.070 1.00 0.00 C ATOM 506 C HIS A 35 7.272 7.455 -1.167 1.00 0.00 C ATOM 507 O HIS A 35 8.241 7.060 -1.816 1.00 0.00 O ATOM 508 CB HIS A 35 5.792 5.495 -0.692 1.00 0.00 C ATOM 509 CG HIS A 35 5.418 4.410 0.269 1.00 0.00 C ATOM 510 ND1 HIS A 35 6.275 3.390 0.624 1.00 0.00 N ATOM 511 CD2 HIS A 35 4.270 4.189 0.953 1.00 0.00 C ATOM 512 CE1 HIS A 35 5.671 2.588 1.483 1.00 0.00 C ATOM 513 NE2 HIS A 35 4.453 3.051 1.699 1.00 0.00 N ATOM 0 H HIS A 35 4.889 7.500 0.589 1.00 0.00 H new ATOM 0 HA HIS A 35 7.468 6.125 0.495 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.883 5.946 -1.090 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.325 5.055 -1.535 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.377 4.795 0.918 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.100 1.704 1.932 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.761 2.631 2.319 1.00 0.00 H new ATOM 521 N THR A 36 6.700 8.638 -1.371 1.00 0.00 N ATOM 522 CA THR A 36 7.188 9.558 -2.390 1.00 0.00 C ATOM 523 C THR A 36 7.751 10.827 -1.762 1.00 0.00 C ATOM 524 O THR A 36 7.037 11.566 -1.085 1.00 0.00 O ATOM 525 CB THR A 36 6.072 9.941 -3.381 1.00 0.00 C ATOM 526 OG1 THR A 36 6.460 11.097 -4.132 1.00 0.00 O ATOM 527 CG2 THR A 36 4.769 10.219 -2.648 1.00 0.00 C ATOM 0 H THR A 36 5.898 8.981 -0.843 1.00 0.00 H new ATOM 0 HA THR A 36 7.982 9.040 -2.929 1.00 0.00 H new ATOM 0 HB THR A 36 5.916 9.103 -4.060 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.746 11.333 -4.761 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.996 10.487 -3.368 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.462 9.327 -2.101 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.914 11.042 -1.948 1.00 0.00 H new