USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 191 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 25 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 29 THR OG1 : rot 72:sc= 0.579 USER MOD Set 2.1: A 15 CYS SG : rot 24:sc= 1.48 USER MOD Set 2.2: A 18 CYS SG : rot -51:sc= -0.308 USER MOD Set 2.3: A 31 HIS : no HE2:sc= -3.19 K(o=-6.5,f=-8.4) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -4.43! C(o=-6.5!,f=-10!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0792 X(o=-0.079,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -97:sc= -0.247 (180deg=-1.59!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -1.35 K(o=-1.4,f=-0.52) USER MOD ----------------------------------------------------------------- ATOM 153 N PHE A 13 -4.948 -3.801 -5.209 1.00 0.00 N ATOM 154 CA PHE A 13 -4.670 -2.372 -5.119 1.00 0.00 C ATOM 155 C PHE A 13 -3.331 -2.036 -5.769 1.00 0.00 C ATOM 156 O PHE A 13 -2.316 -2.678 -5.496 1.00 0.00 O ATOM 157 CB PHE A 13 -4.666 -1.923 -3.656 1.00 0.00 C ATOM 158 CG PHE A 13 -5.833 -2.444 -2.867 1.00 0.00 C ATOM 159 CD1 PHE A 13 -7.066 -1.814 -2.930 1.00 0.00 C ATOM 160 CD2 PHE A 13 -5.697 -3.562 -2.060 1.00 0.00 C ATOM 161 CE1 PHE A 13 -8.142 -2.291 -2.205 1.00 0.00 C ATOM 162 CE2 PHE A 13 -6.769 -4.043 -1.333 1.00 0.00 C ATOM 163 CZ PHE A 13 -7.993 -3.406 -1.404 1.00 0.00 C ATOM 0 HA PHE A 13 -5.457 -1.840 -5.653 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.741 -2.256 -3.185 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.669 -0.834 -3.618 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.188 -0.940 -3.553 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.742 -4.063 -1.999 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.098 -1.792 -2.265 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -6.650 -4.917 -0.709 1.00 0.00 H new ATOM 0 HZ PHE A 13 -8.831 -3.779 -0.834 1.00 0.00 H new ATOM 173 N LYS A 14 -3.336 -1.026 -6.632 1.00 0.00 N ATOM 174 CA LYS A 14 -2.123 -0.602 -7.322 1.00 0.00 C ATOM 175 C LYS A 14 -1.769 0.838 -6.965 1.00 0.00 C ATOM 176 O LYS A 14 -2.648 1.651 -6.676 1.00 0.00 O ATOM 177 CB LYS A 14 -2.301 -0.735 -8.836 1.00 0.00 C ATOM 178 CG LYS A 14 -1.243 0.002 -9.640 1.00 0.00 C ATOM 179 CD LYS A 14 -1.143 -0.537 -11.056 1.00 0.00 C ATOM 180 CE LYS A 14 -0.198 -1.727 -11.134 1.00 0.00 C ATOM 181 NZ LYS A 14 -0.580 -2.669 -12.222 1.00 0.00 N ATOM 0 H LYS A 14 -4.167 -0.485 -6.871 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.306 -1.248 -7.000 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.279 -1.791 -9.105 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.285 -0.356 -9.112 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.483 1.065 -9.670 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.277 -0.093 -9.145 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.132 -0.833 -11.404 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.793 0.251 -11.723 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.819 -1.373 -11.301 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.199 -2.254 -10.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.088 -3.466 -12.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.541 -3.027 -12.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.554 -2.173 -13.136 1.00 0.00 H new ATOM 195 N CYS A 15 -0.477 1.148 -6.989 1.00 0.00 N ATOM 196 CA CYS A 15 -0.007 2.490 -6.669 1.00 0.00 C ATOM 197 C CYS A 15 -0.076 3.397 -7.895 1.00 0.00 C ATOM 198 O CYS A 15 -0.409 2.951 -8.992 1.00 0.00 O ATOM 199 CB CYS A 15 1.428 2.438 -6.141 1.00 0.00 C ATOM 200 SG CYS A 15 1.864 3.817 -5.034 1.00 0.00 S ATOM 0 H CYS A 15 0.263 0.488 -7.227 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.657 2.901 -5.897 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.574 1.498 -5.608 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.115 2.434 -6.987 1.00 0.00 H new ATOM 0 HG CYS A 15 0.783 4.301 -4.497 1.00 0.00 H new ATOM 205 N ASN A 16 0.240 4.673 -7.698 1.00 0.00 N ATOM 206 CA ASN A 16 0.214 5.643 -8.787 1.00 0.00 C ATOM 207 C ASN A 16 1.629 6.003 -9.230 1.00 0.00 C ATOM 208 O ASN A 16 1.971 5.889 -10.407 1.00 0.00 O ATOM 209 CB ASN A 16 -0.534 6.906 -8.354 1.00 0.00 C ATOM 210 CG ASN A 16 -1.991 6.635 -8.036 1.00 0.00 C ATOM 211 OD1 ASN A 16 -2.467 6.940 -6.942 1.00 0.00 O ATOM 212 ND2 ASN A 16 -2.708 6.059 -8.994 1.00 0.00 N ATOM 0 H ASN A 16 0.517 5.059 -6.795 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.307 5.191 -9.631 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.046 7.331 -7.476 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.471 7.652 -9.146 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.695 5.852 -8.838 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -2.272 5.824 -9.886 1.00 0.00 H new ATOM 219 N LYS A 17 2.448 6.438 -8.278 1.00 0.00 N ATOM 220 CA LYS A 17 3.827 6.813 -8.568 1.00 0.00 C ATOM 221 C LYS A 17 4.607 5.628 -9.129 1.00 0.00 C ATOM 222 O LYS A 17 4.911 5.581 -10.322 1.00 0.00 O ATOM 223 CB LYS A 17 4.512 7.334 -7.303 1.00 0.00 C ATOM 224 CG LYS A 17 4.154 8.771 -6.965 1.00 0.00 C ATOM 225 CD LYS A 17 2.744 8.879 -6.408 1.00 0.00 C ATOM 226 CE LYS A 17 2.445 10.287 -5.917 1.00 0.00 C ATOM 227 NZ LYS A 17 1.081 10.391 -5.329 1.00 0.00 N ATOM 0 H LYS A 17 2.180 6.539 -7.299 1.00 0.00 H new ATOM 0 HA LYS A 17 3.812 7.604 -9.318 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.241 6.694 -6.463 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.592 7.257 -7.427 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.865 9.162 -6.237 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.241 9.388 -7.859 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.025 8.601 -7.179 1.00 0.00 H new ATOM 0 HD3 LYS A 17 2.621 8.172 -5.587 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.185 10.576 -5.171 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.537 10.988 -6.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.916 11.366 -5.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.373 10.139 -6.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.001 9.741 -4.522 1.00 0.00 H new ATOM 241 N CYS A 18 4.926 4.672 -8.264 1.00 0.00 N ATOM 242 CA CYS A 18 5.669 3.486 -8.673 1.00 0.00 C ATOM 243 C CYS A 18 4.802 2.571 -9.533 1.00 0.00 C ATOM 244 O CYS A 18 5.292 1.932 -10.463 1.00 0.00 O ATOM 245 CB CYS A 18 6.171 2.725 -7.444 1.00 0.00 C ATOM 246 SG CYS A 18 4.845 2.114 -6.354 1.00 0.00 S ATOM 0 H CYS A 18 4.681 4.695 -7.274 1.00 0.00 H new ATOM 0 HA CYS A 18 6.524 3.809 -9.266 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.773 1.879 -7.775 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.827 3.378 -6.869 1.00 0.00 H new ATOM 0 HG CYS A 18 4.031 3.088 -6.072 1.00 0.00 H new ATOM 251 N GLU A 19 3.513 2.516 -9.215 1.00 0.00 N ATOM 252 CA GLU A 19 2.579 1.679 -9.959 1.00 0.00 C ATOM 253 C GLU A 19 2.815 0.201 -9.659 1.00 0.00 C ATOM 254 O GLU A 19 2.841 -0.632 -10.565 1.00 0.00 O ATOM 255 CB GLU A 19 2.716 1.934 -11.461 1.00 0.00 C ATOM 256 CG GLU A 19 2.818 3.406 -11.822 1.00 0.00 C ATOM 257 CD GLU A 19 3.032 3.630 -13.306 1.00 0.00 C ATOM 258 OE1 GLU A 19 4.086 3.205 -13.824 1.00 0.00 O ATOM 259 OE2 GLU A 19 2.145 4.230 -13.950 1.00 0.00 O ATOM 0 H GLU A 19 3.092 3.040 -8.448 1.00 0.00 H new ATOM 0 HA GLU A 19 1.568 1.939 -9.645 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.601 1.416 -11.830 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.857 1.501 -11.974 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.907 3.917 -11.509 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.642 3.856 -11.268 1.00 0.00 H new ATOM 266 N LYS A 20 2.986 -0.117 -8.380 1.00 0.00 N ATOM 267 CA LYS A 20 3.219 -1.493 -7.958 1.00 0.00 C ATOM 268 C LYS A 20 1.968 -2.085 -7.318 1.00 0.00 C ATOM 269 O LYS A 20 1.196 -1.378 -6.668 1.00 0.00 O ATOM 270 CB LYS A 20 4.388 -1.555 -6.972 1.00 0.00 C ATOM 271 CG LYS A 20 5.749 -1.604 -7.645 1.00 0.00 C ATOM 272 CD LYS A 20 6.861 -1.227 -6.681 1.00 0.00 C ATOM 273 CE LYS A 20 8.225 -1.288 -7.351 1.00 0.00 C ATOM 274 NZ LYS A 20 9.320 -0.910 -6.417 1.00 0.00 N ATOM 0 H LYS A 20 2.968 0.560 -7.617 1.00 0.00 H new ATOM 0 HA LYS A 20 3.466 -2.081 -8.842 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.347 -0.684 -6.317 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.273 -2.435 -6.340 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.928 -2.606 -8.034 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.759 -0.925 -8.497 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.687 -0.221 -6.299 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.845 -1.901 -5.824 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.400 -2.296 -7.726 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.236 -0.620 -8.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.233 -0.964 -6.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.167 0.061 -6.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.326 -1.562 -5.607 1.00 0.00 H new ATOM 288 N THR A 21 1.773 -3.387 -7.503 1.00 0.00 N ATOM 289 CA THR A 21 0.616 -4.074 -6.943 1.00 0.00 C ATOM 290 C THR A 21 0.958 -4.731 -5.611 1.00 0.00 C ATOM 291 O THR A 21 2.067 -5.232 -5.421 1.00 0.00 O ATOM 292 CB THR A 21 0.078 -5.147 -7.909 1.00 0.00 C ATOM 293 OG1 THR A 21 1.115 -6.079 -8.233 1.00 0.00 O ATOM 294 CG2 THR A 21 -0.455 -4.510 -9.183 1.00 0.00 C ATOM 0 H THR A 21 2.402 -3.987 -8.037 1.00 0.00 H new ATOM 0 HA THR A 21 -0.154 -3.319 -6.785 1.00 0.00 H new ATOM 0 HB THR A 21 -0.740 -5.672 -7.415 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.764 -6.759 -8.846 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.829 -5.287 -9.849 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.265 -3.823 -8.935 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.346 -3.962 -9.679 1.00 0.00 H new ATOM 302 N PHE A 22 -0.001 -4.726 -4.691 1.00 0.00 N ATOM 303 CA PHE A 22 0.200 -5.322 -3.375 1.00 0.00 C ATOM 304 C PHE A 22 -0.883 -6.354 -3.075 1.00 0.00 C ATOM 305 O PHE A 22 -1.860 -6.477 -3.813 1.00 0.00 O ATOM 306 CB PHE A 22 0.200 -4.238 -2.295 1.00 0.00 C ATOM 307 CG PHE A 22 1.283 -3.213 -2.476 1.00 0.00 C ATOM 308 CD1 PHE A 22 1.108 -2.146 -3.343 1.00 0.00 C ATOM 309 CD2 PHE A 22 2.476 -3.315 -1.778 1.00 0.00 C ATOM 310 CE1 PHE A 22 2.103 -1.202 -3.512 1.00 0.00 C ATOM 311 CE2 PHE A 22 3.475 -2.373 -1.943 1.00 0.00 C ATOM 312 CZ PHE A 22 3.287 -1.315 -2.810 1.00 0.00 C ATOM 0 H PHE A 22 -0.924 -4.316 -4.832 1.00 0.00 H new ATOM 0 HA PHE A 22 1.167 -5.825 -3.375 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.768 -3.736 -2.295 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.315 -4.709 -1.319 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.183 -2.051 -3.893 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.627 -4.140 -1.097 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.955 -0.377 -4.192 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.401 -2.465 -1.395 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.065 -0.577 -2.939 1.00 0.00 H new ATOM 322 N SER A 23 -0.701 -7.094 -1.985 1.00 0.00 N ATOM 323 CA SER A 23 -1.660 -8.119 -1.589 1.00 0.00 C ATOM 324 C SER A 23 -2.755 -7.526 -0.708 1.00 0.00 C ATOM 325 O SER A 23 -3.943 -7.644 -1.012 1.00 0.00 O ATOM 326 CB SER A 23 -0.949 -9.252 -0.845 1.00 0.00 C ATOM 327 OG SER A 23 -0.496 -10.247 -1.746 1.00 0.00 O ATOM 0 H SER A 23 0.101 -7.003 -1.361 1.00 0.00 H new ATOM 0 HA SER A 23 -2.121 -8.519 -2.492 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.104 -8.850 -0.286 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.629 -9.697 -0.118 1.00 0.00 H new ATOM 0 HG SER A 23 -0.044 -10.959 -1.247 1.00 0.00 H new ATOM 333 N CYS A 24 -2.348 -6.889 0.384 1.00 0.00 N ATOM 334 CA CYS A 24 -3.294 -6.278 1.310 1.00 0.00 C ATOM 335 C CYS A 24 -3.266 -4.757 1.192 1.00 0.00 C ATOM 336 O CYS A 24 -2.450 -4.197 0.460 1.00 0.00 O ATOM 337 CB CYS A 24 -2.975 -6.696 2.747 1.00 0.00 C ATOM 338 SG CYS A 24 -3.785 -8.227 3.267 1.00 0.00 S ATOM 0 H CYS A 24 -1.369 -6.782 0.650 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.294 -6.626 1.051 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.896 -6.816 2.848 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.272 -5.893 3.422 1.00 0.00 H new ATOM 0 HG CYS A 24 -3.453 -8.499 4.494 1.00 0.00 H new ATOM 344 N SER A 25 -4.163 -4.096 1.916 1.00 0.00 N ATOM 345 CA SER A 25 -4.245 -2.640 1.888 1.00 0.00 C ATOM 346 C SER A 25 -3.249 -2.022 2.864 1.00 0.00 C ATOM 347 O SER A 25 -2.653 -0.981 2.585 1.00 0.00 O ATOM 348 CB SER A 25 -5.664 -2.182 2.230 1.00 0.00 C ATOM 349 OG SER A 25 -5.726 -0.772 2.365 1.00 0.00 O ATOM 0 H SER A 25 -4.843 -4.545 2.529 1.00 0.00 H new ATOM 0 HA SER A 25 -3.996 -2.305 0.881 1.00 0.00 H new ATOM 0 HB2 SER A 25 -6.352 -2.506 1.450 1.00 0.00 H new ATOM 0 HB3 SER A 25 -5.988 -2.654 3.157 1.00 0.00 H new ATOM 0 HG SER A 25 -6.643 -0.504 2.582 1.00 0.00 H new ATOM 355 N LYS A 26 -3.074 -2.669 4.011 1.00 0.00 N ATOM 356 CA LYS A 26 -2.150 -2.185 5.030 1.00 0.00 C ATOM 357 C LYS A 26 -0.741 -2.045 4.464 1.00 0.00 C ATOM 358 O LYS A 26 0.084 -1.307 5.003 1.00 0.00 O ATOM 359 CB LYS A 26 -2.137 -3.136 6.229 1.00 0.00 C ATOM 360 CG LYS A 26 -1.821 -4.575 5.861 1.00 0.00 C ATOM 361 CD LYS A 26 -1.593 -5.430 7.096 1.00 0.00 C ATOM 362 CE LYS A 26 -0.169 -5.296 7.612 1.00 0.00 C ATOM 363 NZ LYS A 26 -0.039 -4.192 8.602 1.00 0.00 N ATOM 0 H LYS A 26 -3.560 -3.531 4.259 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.491 -1.203 5.357 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.401 -2.785 6.952 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.109 -3.101 6.721 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.642 -4.990 5.276 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.933 -4.603 5.229 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.293 -5.136 7.878 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.799 -6.474 6.860 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.140 -6.234 8.072 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.505 -5.114 6.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.310 -3.337 8.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.967 -3.996 9.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.631 -4.471 9.347 1.00 0.00 H new ATOM 377 N TYR A 27 -0.472 -2.757 3.375 1.00 0.00 N ATOM 378 CA TYR A 27 0.838 -2.712 2.737 1.00 0.00 C ATOM 379 C TYR A 27 0.930 -1.542 1.762 1.00 0.00 C ATOM 380 O TYR A 27 1.978 -0.910 1.629 1.00 0.00 O ATOM 381 CB TYR A 27 1.116 -4.025 2.003 1.00 0.00 C ATOM 382 CG TYR A 27 1.784 -5.072 2.866 1.00 0.00 C ATOM 383 CD1 TYR A 27 3.083 -4.896 3.326 1.00 0.00 C ATOM 384 CD2 TYR A 27 1.116 -6.237 3.221 1.00 0.00 C ATOM 385 CE1 TYR A 27 3.698 -5.849 4.114 1.00 0.00 C ATOM 386 CE2 TYR A 27 1.722 -7.196 4.010 1.00 0.00 C ATOM 387 CZ TYR A 27 3.013 -6.997 4.453 1.00 0.00 C ATOM 388 OH TYR A 27 3.620 -7.950 5.238 1.00 0.00 O ATOM 0 H TYR A 27 -1.144 -3.372 2.916 1.00 0.00 H new ATOM 0 HA TYR A 27 1.588 -2.572 3.515 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.176 -4.425 1.623 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.748 -3.821 1.139 1.00 0.00 H new ATOM 0 HD1 TYR A 27 3.622 -3.998 3.063 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.106 -6.396 2.874 1.00 0.00 H new ATOM 0 HE1 TYR A 27 4.709 -5.696 4.462 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.188 -8.096 4.278 1.00 0.00 H new ATOM 0 HH TYR A 27 3.001 -8.695 5.385 1.00 0.00 H new ATOM 398 N LEU A 28 -0.176 -1.260 1.082 1.00 0.00 N ATOM 399 CA LEU A 28 -0.223 -0.165 0.119 1.00 0.00 C ATOM 400 C LEU A 28 -0.320 1.182 0.829 1.00 0.00 C ATOM 401 O LEU A 28 0.296 2.163 0.411 1.00 0.00 O ATOM 402 CB LEU A 28 -1.412 -0.342 -0.826 1.00 0.00 C ATOM 403 CG LEU A 28 -1.603 0.751 -1.878 1.00 0.00 C ATOM 404 CD1 LEU A 28 -0.312 0.980 -2.650 1.00 0.00 C ATOM 405 CD2 LEU A 28 -2.736 0.388 -2.827 1.00 0.00 C ATOM 0 H LEU A 28 -1.052 -1.774 1.179 1.00 0.00 H new ATOM 0 HA LEU A 28 0.700 -0.184 -0.460 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.303 -1.297 -1.340 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.320 -0.404 -0.227 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.867 1.677 -1.367 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.467 1.761 -3.394 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.475 1.286 -1.961 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.018 0.057 -3.149 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.857 1.178 -3.568 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.502 -0.550 -3.331 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.662 0.276 -2.262 1.00 0.00 H new ATOM 417 N THR A 29 -1.096 1.222 1.908 1.00 0.00 N ATOM 418 CA THR A 29 -1.273 2.447 2.677 1.00 0.00 C ATOM 419 C THR A 29 0.065 2.981 3.176 1.00 0.00 C ATOM 420 O THR A 29 0.509 4.051 2.762 1.00 0.00 O ATOM 421 CB THR A 29 -2.205 2.223 3.883 1.00 0.00 C ATOM 422 OG1 THR A 29 -3.469 1.717 3.438 1.00 0.00 O ATOM 423 CG2 THR A 29 -2.414 3.519 4.653 1.00 0.00 C ATOM 0 H THR A 29 -1.612 0.419 2.269 1.00 0.00 H new ATOM 0 HA THR A 29 -1.726 3.178 2.007 1.00 0.00 H new ATOM 0 HB THR A 29 -1.737 1.496 4.547 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.364 0.789 3.142 1.00 0.00 H new ATOM 0 HG21 THR A 29 -3.075 3.336 5.500 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.454 3.886 5.015 1.00 0.00 H new ATOM 0 HG23 THR A 29 -2.863 4.264 3.996 1.00 0.00 H new ATOM 431 N GLN A 30 0.703 2.228 4.066 1.00 0.00 N ATOM 432 CA GLN A 30 1.991 2.627 4.621 1.00 0.00 C ATOM 433 C GLN A 30 3.008 2.874 3.512 1.00 0.00 C ATOM 434 O GLN A 30 3.797 3.817 3.578 1.00 0.00 O ATOM 435 CB GLN A 30 2.513 1.554 5.578 1.00 0.00 C ATOM 436 CG GLN A 30 1.941 1.661 6.982 1.00 0.00 C ATOM 437 CD GLN A 30 2.696 2.653 7.845 1.00 0.00 C ATOM 438 OE1 GLN A 30 3.785 2.360 8.340 1.00 0.00 O ATOM 439 NE2 GLN A 30 2.121 3.835 8.030 1.00 0.00 N ATOM 0 H GLN A 30 0.349 1.339 4.418 1.00 0.00 H new ATOM 0 HA GLN A 30 1.848 3.556 5.172 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.276 0.571 5.172 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.599 1.624 5.631 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.894 1.960 6.922 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.966 0.680 7.456 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.218 4.035 7.601 1.00 0.00 H new ATOM 0 HE22 GLN A 30 2.583 4.543 8.601 1.00 0.00 H new ATOM 448 N HIS A 31 2.984 2.021 2.493 1.00 0.00 N ATOM 449 CA HIS A 31 3.904 2.147 1.368 1.00 0.00 C ATOM 450 C HIS A 31 3.756 3.508 0.695 1.00 0.00 C ATOM 451 O HIS A 31 4.737 4.229 0.510 1.00 0.00 O ATOM 452 CB HIS A 31 3.656 1.033 0.351 1.00 0.00 C ATOM 453 CG HIS A 31 4.047 1.400 -1.047 1.00 0.00 C ATOM 454 ND1 HIS A 31 5.218 0.975 -1.638 1.00 0.00 N ATOM 455 CD2 HIS A 31 3.412 2.156 -1.974 1.00 0.00 C ATOM 456 CE1 HIS A 31 5.288 1.455 -2.867 1.00 0.00 C ATOM 457 NE2 HIS A 31 4.204 2.175 -3.095 1.00 0.00 N ATOM 0 H HIS A 31 2.338 1.235 2.423 1.00 0.00 H new ATOM 0 HA HIS A 31 4.921 2.059 1.751 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.212 0.146 0.654 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.599 0.767 0.366 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.921 0.383 -1.196 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.460 2.652 -1.854 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.094 1.287 -3.566 1.00 0.00 H new ATOM 465 N GLU A 32 2.525 3.852 0.331 1.00 0.00 N ATOM 466 CA GLU A 32 2.251 5.126 -0.323 1.00 0.00 C ATOM 467 C GLU A 32 3.074 6.248 0.303 1.00 0.00 C ATOM 468 O GLU A 32 3.363 7.256 -0.343 1.00 0.00 O ATOM 469 CB GLU A 32 0.760 5.461 -0.233 1.00 0.00 C ATOM 470 CG GLU A 32 -0.084 4.769 -1.289 1.00 0.00 C ATOM 471 CD GLU A 32 -0.195 5.577 -2.568 1.00 0.00 C ATOM 472 OE1 GLU A 32 0.143 6.779 -2.541 1.00 0.00 O ATOM 473 OE2 GLU A 32 -0.621 5.008 -3.595 1.00 0.00 O ATOM 0 H GLU A 32 1.702 3.267 0.478 1.00 0.00 H new ATOM 0 HA GLU A 32 2.533 5.034 -1.372 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.392 5.181 0.754 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.632 6.539 -0.327 1.00 0.00 H new ATOM 0 HG2 GLU A 32 0.350 3.795 -1.515 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -1.082 4.588 -0.890 1.00 0.00 H new ATOM 480 N ARG A 33 3.448 6.066 1.565 1.00 0.00 N ATOM 481 CA ARG A 33 4.236 7.062 2.280 1.00 0.00 C ATOM 482 C ARG A 33 5.566 7.311 1.576 1.00 0.00 C ATOM 483 O ARG A 33 5.960 8.458 1.360 1.00 0.00 O ATOM 484 CB ARG A 33 4.487 6.608 3.720 1.00 0.00 C ATOM 485 CG ARG A 33 3.212 6.360 4.511 1.00 0.00 C ATOM 486 CD ARG A 33 3.493 5.593 5.793 1.00 0.00 C ATOM 487 NE ARG A 33 4.088 6.444 6.821 1.00 0.00 N ATOM 488 CZ ARG A 33 3.391 7.302 7.558 1.00 0.00 C ATOM 489 NH1 ARG A 33 2.082 7.422 7.383 1.00 0.00 N ATOM 490 NH2 ARG A 33 4.004 8.042 8.473 1.00 0.00 N ATOM 0 H ARG A 33 3.218 5.237 2.114 1.00 0.00 H new ATOM 0 HA ARG A 33 3.671 7.994 2.293 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.080 5.693 3.706 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.081 7.365 4.232 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.741 7.313 4.752 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.505 5.800 3.898 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.564 5.164 6.170 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.164 4.761 5.578 1.00 0.00 H new ATOM 0 HE ARG A 33 5.093 6.376 6.982 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.607 6.855 6.681 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.550 8.082 7.951 1.00 0.00 H new ATOM 0 HH21 ARG A 33 5.011 7.952 8.611 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.469 8.701 9.039 1.00 0.00 H new ATOM 504 N ILE A 34 6.253 6.231 1.220 1.00 0.00 N ATOM 505 CA ILE A 34 7.538 6.332 0.539 1.00 0.00 C ATOM 506 C ILE A 34 7.535 7.474 -0.472 1.00 0.00 C ATOM 507 O ILE A 34 8.582 8.040 -0.788 1.00 0.00 O ATOM 508 CB ILE A 34 7.897 5.021 -0.184 1.00 0.00 C ATOM 509 CG1 ILE A 34 7.077 4.880 -1.468 1.00 0.00 C ATOM 510 CG2 ILE A 34 7.665 3.829 0.733 1.00 0.00 C ATOM 511 CD1 ILE A 34 7.487 3.700 -2.320 1.00 0.00 C ATOM 0 H ILE A 34 5.941 5.275 1.392 1.00 0.00 H new ATOM 0 HA ILE A 34 8.287 6.530 1.306 1.00 0.00 H new ATOM 0 HB ILE A 34 8.953 5.048 -0.451 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.023 4.781 -1.207 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.176 5.793 -2.055 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.923 2.910 0.207 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.289 3.927 1.621 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.616 3.796 1.028 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.864 3.662 -3.213 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.532 3.807 -2.611 1.00 0.00 H new ATOM 0 HD13 ILE A 34 7.361 2.779 -1.751 1.00 0.00 H new ATOM 523 N HIS A 35 6.352 7.808 -0.976 1.00 0.00 N ATOM 524 CA HIS A 35 6.212 8.884 -1.951 1.00 0.00 C ATOM 525 C HIS A 35 5.786 10.181 -1.270 1.00 0.00 C ATOM 526 O HIS A 35 4.600 10.509 -1.220 1.00 0.00 O ATOM 527 CB HIS A 35 5.194 8.499 -3.024 1.00 0.00 C ATOM 528 CG HIS A 35 5.356 7.099 -3.530 1.00 0.00 C ATOM 529 ND1 HIS A 35 6.438 6.691 -4.281 1.00 0.00 N ATOM 530 CD2 HIS A 35 4.567 6.009 -3.387 1.00 0.00 C ATOM 531 CE1 HIS A 35 6.306 5.411 -4.580 1.00 0.00 C ATOM 532 NE2 HIS A 35 5.179 4.973 -4.048 1.00 0.00 N ATOM 0 H HIS A 35 5.476 7.349 -0.726 1.00 0.00 H new ATOM 0 HA HIS A 35 7.182 9.043 -2.422 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.189 8.616 -2.618 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.282 9.191 -3.861 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.630 5.963 -2.852 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.001 4.823 -5.161 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.822 4.020 -4.117 1.00 0.00 H new