USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 353 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 52 SER OG : rot 175:sc= 2.15 USER MOD Set 1.2: A 55 SER OG : rot -86:sc= 1.22 USER MOD Set 2.1: A 29 SER OG : rot -129:sc= -0.288 USER MOD Set 2.2: A 36 HIS : +bothHN:sc= 0.84 K(o=0.55,f=-7.9!) USER MOD Single : A 16 GLN : amide:sc= 1.26 K(o=1.3,f=-2.6!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 1.11 K(o=1.1,f=0) USER MOD Single : A 34 GLN : amide:sc= 0.691 K(o=0.69,f=-9.3!) USER MOD Single : A 40 TYR OH : rot 84:sc= 1.05 USER MOD Single : A 46 ASN : amide:sc= -0.552 X(o=-0.55,f=-0.6) USER MOD Single : A 48 ASN : amide:sc= 0.995 K(o=1,f=-8.9!) USER MOD Single : A 49 ASN : amide:sc= 1.5 K(o=1.5,f=-7.8!) USER MOD Single : A 51 HIS : no HE2:sc= 0.43 K(o=0.43,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 114 N ALA A 9 -8.256 -1.706 0.430 1.00 1.00 N ATOM 115 CA ALA A 9 -7.904 -0.388 -0.085 1.00 1.00 C ATOM 116 C ALA A 9 -6.767 -0.492 -1.095 1.00 1.00 C ATOM 117 O ALA A 9 -6.686 0.316 -2.008 1.00 1.00 O ATOM 118 CB ALA A 9 -7.426 0.515 1.061 1.00 1.00 C ATOM 0 HA ALA A 9 -8.791 0.030 -0.560 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -7.165 1.497 0.666 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -8.222 0.620 1.798 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -6.550 0.070 1.534 1.00 1.00 H new ATOM 124 N CYS A 10 -5.888 -1.477 -0.959 1.00 1.00 N ATOM 125 CA CYS A 10 -4.694 -1.617 -1.775 1.00 1.00 C ATOM 126 C CYS A 10 -4.996 -1.923 -3.250 1.00 1.00 C ATOM 127 O CYS A 10 -4.116 -1.796 -4.104 1.00 1.00 O ATOM 128 CB CYS A 10 -3.781 -2.643 -1.117 1.00 1.00 C ATOM 129 SG CYS A 10 -4.044 -4.366 -1.568 1.00 1.00 S ATOM 0 H CYS A 10 -5.990 -2.215 -0.263 1.00 1.00 H new ATOM 0 HA CYS A 10 -4.177 -0.658 -1.817 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -2.750 -2.383 -1.355 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -3.892 -2.553 -0.036 1.00 1.00 H new ATOM 134 N VAL A 11 -6.230 -2.325 -3.568 1.00 1.00 N ATOM 135 CA VAL A 11 -6.703 -2.527 -4.937 1.00 1.00 C ATOM 136 C VAL A 11 -7.102 -1.169 -5.550 1.00 1.00 C ATOM 137 O VAL A 11 -7.006 -0.972 -6.761 1.00 1.00 O ATOM 138 CB VAL A 11 -7.878 -3.535 -4.912 1.00 1.00 C ATOM 139 CG1 VAL A 11 -8.445 -3.837 -6.309 1.00 1.00 C ATOM 140 CG2 VAL A 11 -7.448 -4.875 -4.284 1.00 1.00 C ATOM 0 H VAL A 11 -6.942 -2.523 -2.865 1.00 1.00 H new ATOM 0 HA VAL A 11 -5.916 -2.944 -5.566 1.00 1.00 H new ATOM 0 HB VAL A 11 -8.652 -3.055 -4.314 1.00 1.00 H new ATOM 0 HG11 VAL A 11 -9.265 -4.550 -6.223 1.00 1.00 H new ATOM 0 HG12 VAL A 11 -8.812 -2.915 -6.760 1.00 1.00 H new ATOM 0 HG13 VAL A 11 -7.661 -4.261 -6.936 1.00 1.00 H new ATOM 0 HG21 VAL A 11 -8.294 -5.563 -4.280 1.00 1.00 H new ATOM 0 HG22 VAL A 11 -6.633 -5.305 -4.867 1.00 1.00 H new ATOM 0 HG23 VAL A 11 -7.113 -4.706 -3.261 1.00 1.00 H new ATOM 150 N LEU A 12 -7.534 -0.225 -4.713 1.00 1.00 N ATOM 151 CA LEU A 12 -7.857 1.154 -5.035 1.00 1.00 C ATOM 152 C LEU A 12 -6.626 1.996 -5.353 1.00 1.00 C ATOM 153 O LEU A 12 -5.655 1.967 -4.601 1.00 1.00 O ATOM 154 CB LEU A 12 -8.744 1.714 -3.917 1.00 1.00 C ATOM 155 CG LEU A 12 -8.846 3.223 -3.667 1.00 1.00 C ATOM 156 CD1 LEU A 12 -9.518 4.029 -4.788 1.00 1.00 C ATOM 157 CD2 LEU A 12 -9.647 3.388 -2.365 1.00 1.00 C ATOM 0 H LEU A 12 -7.675 -0.425 -3.723 1.00 1.00 H new ATOM 0 HA LEU A 12 -8.423 1.194 -5.966 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -9.756 1.353 -4.102 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -8.408 1.259 -2.985 1.00 1.00 H new ATOM 0 HG LEU A 12 -7.833 3.623 -3.614 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -9.541 5.084 -4.514 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -8.954 3.906 -5.713 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -10.537 3.670 -4.934 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -9.753 4.448 -2.135 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -10.635 2.943 -2.486 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -9.122 2.890 -1.550 1.00 1.00 H new ATOM 169 N PRO A 13 -6.654 2.758 -6.461 1.00 1.00 N ATOM 170 CA PRO A 13 -5.607 3.702 -6.816 1.00 1.00 C ATOM 171 C PRO A 13 -5.256 4.669 -5.678 1.00 1.00 C ATOM 172 O PRO A 13 -6.066 4.950 -4.792 1.00 1.00 O ATOM 173 CB PRO A 13 -6.144 4.466 -8.030 1.00 1.00 C ATOM 174 CG PRO A 13 -7.110 3.480 -8.688 1.00 1.00 C ATOM 175 CD PRO A 13 -7.656 2.671 -7.513 1.00 1.00 C ATOM 0 HA PRO A 13 -4.678 3.173 -7.029 1.00 1.00 H new ATOM 0 HB2 PRO A 13 -6.651 5.384 -7.732 1.00 1.00 H new ATOM 0 HB3 PRO A 13 -5.341 4.752 -8.709 1.00 1.00 H new ATOM 0 HG2 PRO A 13 -7.907 3.997 -9.223 1.00 1.00 H new ATOM 0 HG3 PRO A 13 -6.601 2.843 -9.411 1.00 1.00 H new ATOM 0 HD2 PRO A 13 -8.612 3.072 -7.175 1.00 1.00 H new ATOM 0 HD3 PRO A 13 -7.829 1.634 -7.801 1.00 1.00 H new ATOM 183 N ALA A 14 -4.048 5.224 -5.749 1.00 1.00 N ATOM 184 CA ALA A 14 -3.574 6.244 -4.827 1.00 1.00 C ATOM 185 C ALA A 14 -4.146 7.616 -5.206 1.00 1.00 C ATOM 186 O ALA A 14 -4.575 7.823 -6.341 1.00 1.00 O ATOM 187 CB ALA A 14 -2.045 6.271 -4.877 1.00 1.00 C ATOM 0 H ALA A 14 -3.363 4.971 -6.461 1.00 1.00 H new ATOM 0 HA ALA A 14 -3.907 6.011 -3.816 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -1.672 7.031 -4.191 1.00 1.00 H new ATOM 0 HB2 ALA A 14 -1.654 5.296 -4.586 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -1.718 6.505 -5.890 1.00 1.00 H new ATOM 193 N VAL A 15 -4.064 8.577 -4.285 1.00 1.00 N ATOM 194 CA VAL A 15 -4.439 9.977 -4.468 1.00 1.00 C ATOM 195 C VAL A 15 -3.340 10.810 -3.801 1.00 1.00 C ATOM 196 O VAL A 15 -2.689 10.342 -2.865 1.00 1.00 O ATOM 197 CB VAL A 15 -5.844 10.218 -3.865 1.00 1.00 C ATOM 198 CG1 VAL A 15 -6.206 11.696 -3.654 1.00 1.00 C ATOM 199 CG2 VAL A 15 -6.936 9.587 -4.742 1.00 1.00 C ATOM 0 H VAL A 15 -3.717 8.389 -3.345 1.00 1.00 H new ATOM 0 HA VAL A 15 -4.512 10.263 -5.517 1.00 1.00 H new ATOM 0 HB VAL A 15 -5.798 9.746 -2.883 1.00 1.00 H new ATOM 0 HG11 VAL A 15 -7.207 11.768 -3.228 1.00 1.00 H new ATOM 0 HG12 VAL A 15 -5.488 12.153 -2.973 1.00 1.00 H new ATOM 0 HG13 VAL A 15 -6.180 12.217 -4.611 1.00 1.00 H new ATOM 0 HG21 VAL A 15 -7.913 9.771 -4.295 1.00 1.00 H new ATOM 0 HG22 VAL A 15 -6.903 10.029 -5.738 1.00 1.00 H new ATOM 0 HG23 VAL A 15 -6.768 8.513 -4.816 1.00 1.00 H new ATOM 209 N GLN A 16 -3.122 12.028 -4.302 1.00 1.00 N ATOM 210 CA GLN A 16 -2.081 12.939 -3.818 1.00 1.00 C ATOM 211 C GLN A 16 -2.606 14.008 -2.859 1.00 1.00 C ATOM 212 O GLN A 16 -1.830 14.532 -2.060 1.00 1.00 O ATOM 213 CB GLN A 16 -1.475 13.755 -4.973 1.00 1.00 C ATOM 214 CG GLN A 16 -1.059 13.023 -6.247 1.00 1.00 C ATOM 215 CD GLN A 16 -0.245 13.998 -7.097 1.00 1.00 C ATOM 216 OE1 GLN A 16 -0.775 14.972 -7.636 1.00 1.00 O ATOM 217 NE2 GLN A 16 1.062 13.811 -7.156 1.00 1.00 N ATOM 0 H GLN A 16 -3.673 12.416 -5.068 1.00 1.00 H new ATOM 0 HA GLN A 16 -1.366 12.280 -3.326 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -2.199 14.520 -5.253 1.00 1.00 H new ATOM 0 HB3 GLN A 16 -0.597 14.273 -4.587 1.00 1.00 H new ATOM 0 HG2 GLN A 16 -0.467 12.140 -6.005 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -1.936 12.679 -6.794 1.00 1.00 H new ATOM 0 HE21 GLN A 16 1.482 12.999 -6.704 1.00 1.00 H new ATOM 0 HE22 GLN A 16 1.651 14.479 -7.654 1.00 1.00 H new ATOM 226 N GLY A 17 -3.881 14.360 -3.010 1.00 1.00 N ATOM 227 CA GLY A 17 -4.543 15.444 -2.312 1.00 1.00 C ATOM 228 C GLY A 17 -4.342 16.741 -3.101 1.00 1.00 C ATOM 229 O GLY A 17 -3.584 16.775 -4.083 1.00 1.00 O ATOM 0 H GLY A 17 -4.503 13.871 -3.653 1.00 1.00 H new ATOM 0 HA2 GLY A 17 -5.606 15.229 -2.205 1.00 1.00 H new ATOM 0 HA3 GLY A 17 -4.136 15.548 -1.306 1.00 1.00 H new ATOM 233 N PRO A 18 -5.032 17.824 -2.716 1.00 1.00 N ATOM 234 CA PRO A 18 -5.012 19.078 -3.461 1.00 1.00 C ATOM 235 C PRO A 18 -3.643 19.769 -3.411 1.00 1.00 C ATOM 236 O PRO A 18 -3.280 20.492 -4.338 1.00 1.00 O ATOM 237 CB PRO A 18 -6.124 19.933 -2.841 1.00 1.00 C ATOM 238 CG PRO A 18 -6.303 19.364 -1.432 1.00 1.00 C ATOM 239 CD PRO A 18 -5.958 17.885 -1.594 1.00 1.00 C ATOM 0 HA PRO A 18 -5.184 18.912 -4.524 1.00 1.00 H new ATOM 0 HB2 PRO A 18 -5.845 20.986 -2.811 1.00 1.00 H new ATOM 0 HB3 PRO A 18 -7.046 19.864 -3.417 1.00 1.00 H new ATOM 0 HG2 PRO A 18 -5.643 19.853 -0.715 1.00 1.00 H new ATOM 0 HG3 PRO A 18 -7.322 19.500 -1.071 1.00 1.00 H new ATOM 0 HD2 PRO A 18 -5.503 17.486 -0.687 1.00 1.00 H new ATOM 0 HD3 PRO A 18 -6.852 17.292 -1.790 1.00 1.00 H new ATOM 247 N CYS A 19 -2.855 19.541 -2.361 1.00 1.00 N ATOM 248 CA CYS A 19 -1.554 20.164 -2.167 1.00 1.00 C ATOM 249 C CYS A 19 -0.585 19.667 -3.236 1.00 1.00 C ATOM 250 O CYS A 19 -0.716 18.559 -3.753 1.00 1.00 O ATOM 251 CB CYS A 19 -0.970 19.802 -0.799 1.00 1.00 C ATOM 252 SG CYS A 19 -2.153 19.732 0.562 1.00 1.00 S ATOM 0 H CYS A 19 -3.112 18.904 -1.607 1.00 1.00 H new ATOM 0 HA CYS A 19 -1.688 21.244 -2.232 1.00 1.00 H new ATOM 0 HB2 CYS A 19 -0.478 18.833 -0.879 1.00 1.00 H new ATOM 0 HB3 CYS A 19 -0.199 20.531 -0.549 1.00 1.00 H new ATOM 257 N ARG A 20 0.431 20.481 -3.509 1.00 1.00 N ATOM 258 CA ARG A 20 1.548 20.207 -4.420 1.00 1.00 C ATOM 259 C ARG A 20 2.898 20.027 -3.714 1.00 1.00 C ATOM 260 O ARG A 20 3.934 19.954 -4.369 1.00 1.00 O ATOM 261 CB ARG A 20 1.596 21.205 -5.584 1.00 1.00 C ATOM 262 CG ARG A 20 0.676 20.965 -6.805 1.00 1.00 C ATOM 263 CD ARG A 20 -0.857 20.909 -6.661 1.00 1.00 C ATOM 264 NE ARG A 20 -1.385 19.589 -6.267 1.00 1.00 N ATOM 265 CZ ARG A 20 -1.395 18.422 -6.921 1.00 1.00 C ATOM 266 NH1 ARG A 20 -0.980 18.339 -8.185 1.00 1.00 N ATOM 267 NH2 ARG A 20 -1.814 17.316 -6.318 1.00 1.00 N ATOM 0 H ARG A 20 0.505 21.403 -3.078 1.00 1.00 H new ATOM 0 HA ARG A 20 1.344 19.230 -4.858 1.00 1.00 H new ATOM 0 HB2 ARG A 20 1.364 22.192 -5.184 1.00 1.00 H new ATOM 0 HB3 ARG A 20 2.623 21.242 -5.946 1.00 1.00 H new ATOM 0 HG2 ARG A 20 0.898 21.751 -7.527 1.00 1.00 H new ATOM 0 HG3 ARG A 20 0.986 20.022 -7.255 1.00 1.00 H new ATOM 0 HD2 ARG A 20 -1.167 21.646 -5.921 1.00 1.00 H new ATOM 0 HD3 ARG A 20 -1.310 21.199 -7.609 1.00 1.00 H new ATOM 0 HE ARG A 20 -1.814 19.562 -5.342 1.00 1.00 H new ATOM 0 HH11 ARG A 20 -0.648 19.173 -8.669 1.00 1.00 H new ATOM 0 HH12 ARG A 20 -0.994 17.441 -8.669 1.00 1.00 H new ATOM 0 HH21 ARG A 20 -2.131 17.352 -5.349 1.00 1.00 H new ATOM 0 HH22 ARG A 20 -1.819 16.430 -6.823 1.00 1.00 H new ATOM 281 N GLY A 21 2.904 20.054 -2.382 1.00 1.00 N ATOM 282 CA GLY A 21 4.111 19.737 -1.613 1.00 1.00 C ATOM 283 C GLY A 21 4.350 18.248 -1.911 1.00 1.00 C ATOM 284 O GLY A 21 3.372 17.567 -2.211 1.00 1.00 O ATOM 0 H GLY A 21 2.091 20.291 -1.813 1.00 1.00 H new ATOM 0 HA2 GLY A 21 4.957 20.349 -1.925 1.00 1.00 H new ATOM 0 HA3 GLY A 21 3.965 19.914 -0.547 1.00 1.00 H new ATOM 288 N TRP A 22 5.558 17.692 -1.772 1.00 1.00 N ATOM 289 CA TRP A 22 5.810 16.322 -2.198 1.00 1.00 C ATOM 290 C TRP A 22 6.554 15.456 -1.186 1.00 1.00 C ATOM 291 O TRP A 22 7.749 15.622 -0.952 1.00 1.00 O ATOM 292 CB TRP A 22 6.570 16.339 -3.532 1.00 1.00 C ATOM 293 CG TRP A 22 5.886 16.902 -4.755 1.00 1.00 C ATOM 294 CD1 TRP A 22 6.533 17.600 -5.714 1.00 1.00 C ATOM 295 CD2 TRP A 22 4.493 16.806 -5.217 1.00 1.00 C ATOM 296 NE1 TRP A 22 5.653 17.964 -6.712 1.00 1.00 N ATOM 297 CE2 TRP A 22 4.382 17.499 -6.462 1.00 1.00 C ATOM 298 CE3 TRP A 22 3.306 16.207 -4.737 1.00 1.00 C ATOM 299 CZ2 TRP A 22 3.173 17.599 -7.171 1.00 1.00 C ATOM 300 CZ3 TRP A 22 2.080 16.334 -5.409 1.00 1.00 C ATOM 301 CH2 TRP A 22 2.014 17.013 -6.636 1.00 1.00 C ATOM 0 H TRP A 22 6.366 18.168 -1.371 1.00 1.00 H new ATOM 0 HA TRP A 22 4.830 15.857 -2.303 1.00 1.00 H new ATOM 0 HB2 TRP A 22 7.490 16.903 -3.380 1.00 1.00 H new ATOM 0 HB3 TRP A 22 6.859 15.313 -3.759 1.00 1.00 H new ATOM 0 HD1 TRP A 22 7.586 17.838 -5.701 1.00 1.00 H new ATOM 0 HE1 TRP A 22 5.912 18.510 -7.534 1.00 1.00 H new ATOM 0 HE3 TRP A 22 3.344 15.633 -3.823 1.00 1.00 H new ATOM 0 HZ2 TRP A 22 3.135 18.120 -8.116 1.00 1.00 H new ATOM 0 HZ3 TRP A 22 1.185 15.908 -4.981 1.00 1.00 H new ATOM 0 HH2 TRP A 22 1.076 17.084 -7.166 1.00 1.00 H new ATOM 312 N GLU A 23 5.818 14.522 -0.601 1.00 1.00 N ATOM 313 CA GLU A 23 6.259 13.467 0.286 1.00 1.00 C ATOM 314 C GLU A 23 6.184 12.191 -0.584 1.00 1.00 C ATOM 315 O GLU A 23 5.132 11.930 -1.185 1.00 1.00 O ATOM 316 CB GLU A 23 5.342 13.368 1.526 1.00 1.00 C ATOM 317 CG GLU A 23 5.741 12.139 2.361 1.00 1.00 C ATOM 318 CD GLU A 23 4.907 11.830 3.615 1.00 1.00 C ATOM 319 OE1 GLU A 23 3.834 12.425 3.857 1.00 1.00 O ATOM 320 OE2 GLU A 23 5.195 10.801 4.275 1.00 1.00 O ATOM 0 H GLU A 23 4.810 14.484 -0.751 1.00 1.00 H new ATOM 0 HA GLU A 23 7.261 13.637 0.681 1.00 1.00 H new ATOM 0 HB2 GLU A 23 5.427 14.273 2.128 1.00 1.00 H new ATOM 0 HB3 GLU A 23 4.300 13.288 1.216 1.00 1.00 H new ATOM 0 HG2 GLU A 23 5.706 11.265 1.711 1.00 1.00 H new ATOM 0 HG3 GLU A 23 6.779 12.265 2.670 1.00 1.00 H new ATOM 327 N PRO A 24 7.263 11.398 -0.709 1.00 1.00 N ATOM 328 CA PRO A 24 7.215 10.117 -1.404 1.00 1.00 C ATOM 329 C PRO A 24 6.417 9.137 -0.542 1.00 1.00 C ATOM 330 O PRO A 24 6.841 8.751 0.548 1.00 1.00 O ATOM 331 CB PRO A 24 8.677 9.699 -1.583 1.00 1.00 C ATOM 332 CG PRO A 24 9.395 10.363 -0.406 1.00 1.00 C ATOM 333 CD PRO A 24 8.592 11.642 -0.167 1.00 1.00 C ATOM 0 HA PRO A 24 6.724 10.154 -2.376 1.00 1.00 H new ATOM 0 HB2 PRO A 24 8.789 8.615 -1.559 1.00 1.00 H new ATOM 0 HB3 PRO A 24 9.076 10.040 -2.538 1.00 1.00 H new ATOM 0 HG2 PRO A 24 9.398 9.721 0.475 1.00 1.00 H new ATOM 0 HG3 PRO A 24 10.436 10.582 -0.644 1.00 1.00 H new ATOM 0 HD2 PRO A 24 8.541 11.876 0.896 1.00 1.00 H new ATOM 0 HD3 PRO A 24 9.062 12.494 -0.659 1.00 1.00 H new ATOM 341 N ARG A 25 5.255 8.722 -1.039 1.00 1.00 N ATOM 342 CA ARG A 25 4.431 7.694 -0.418 1.00 1.00 C ATOM 343 C ARG A 25 4.527 6.445 -1.276 1.00 1.00 C ATOM 344 O ARG A 25 5.226 6.421 -2.290 1.00 1.00 O ATOM 345 CB ARG A 25 2.988 8.195 -0.225 1.00 1.00 C ATOM 346 CG ARG A 25 2.834 9.208 0.917 1.00 1.00 C ATOM 347 CD ARG A 25 3.047 8.600 2.309 1.00 1.00 C ATOM 348 NE ARG A 25 2.836 9.590 3.371 1.00 1.00 N ATOM 349 CZ ARG A 25 1.704 9.942 3.986 1.00 1.00 C ATOM 350 NH1 ARG A 25 0.567 9.296 3.762 1.00 1.00 N ATOM 351 NH2 ARG A 25 1.731 10.964 4.834 1.00 1.00 N ATOM 0 H ARG A 25 4.855 9.098 -1.899 1.00 1.00 H new ATOM 0 HA ARG A 25 4.787 7.453 0.583 1.00 1.00 H new ATOM 0 HB2 ARG A 25 2.644 8.652 -1.153 1.00 1.00 H new ATOM 0 HB3 ARG A 25 2.339 7.341 -0.031 1.00 1.00 H new ATOM 0 HG2 ARG A 25 3.547 10.019 0.771 1.00 1.00 H new ATOM 0 HG3 ARG A 25 1.838 9.647 0.870 1.00 1.00 H new ATOM 0 HD2 ARG A 25 2.362 7.764 2.450 1.00 1.00 H new ATOM 0 HD3 ARG A 25 4.058 8.199 2.380 1.00 1.00 H new ATOM 0 HE ARG A 25 3.674 10.080 3.685 1.00 1.00 H new ATOM 0 HH11 ARG A 25 0.545 8.513 3.109 1.00 1.00 H new ATOM 0 HH12 ARG A 25 -0.286 9.582 4.243 1.00 1.00 H new ATOM 0 HH21 ARG A 25 2.604 11.463 5.004 1.00 1.00 H new ATOM 0 HH22 ARG A 25 0.878 11.250 5.315 1.00 1.00 H new ATOM 365 N TRP A 26 3.857 5.387 -0.855 1.00 1.00 N ATOM 366 CA TRP A 26 3.899 4.067 -1.447 1.00 1.00 C ATOM 367 C TRP A 26 2.466 3.576 -1.586 1.00 1.00 C ATOM 368 O TRP A 26 1.639 3.883 -0.731 1.00 1.00 O ATOM 369 CB TRP A 26 4.765 3.181 -0.543 1.00 1.00 C ATOM 370 CG TRP A 26 6.234 3.423 -0.678 1.00 1.00 C ATOM 371 CD1 TRP A 26 6.946 4.442 -0.145 1.00 1.00 C ATOM 372 CD2 TRP A 26 7.167 2.669 -1.487 1.00 1.00 C ATOM 373 NE1 TRP A 26 8.255 4.368 -0.580 1.00 1.00 N ATOM 374 CE2 TRP A 26 8.437 3.312 -1.451 1.00 1.00 C ATOM 375 CE3 TRP A 26 7.040 1.511 -2.272 1.00 1.00 C ATOM 376 CZ2 TRP A 26 9.528 2.833 -2.193 1.00 1.00 C ATOM 377 CZ3 TRP A 26 8.082 1.105 -3.116 1.00 1.00 C ATOM 378 CH2 TRP A 26 9.337 1.724 -3.038 1.00 1.00 C ATOM 0 H TRP A 26 3.236 5.431 -0.047 1.00 1.00 H new ATOM 0 HA TRP A 26 4.345 4.054 -2.442 1.00 1.00 H new ATOM 0 HB2 TRP A 26 4.474 3.345 0.495 1.00 1.00 H new ATOM 0 HB3 TRP A 26 4.557 2.135 -0.771 1.00 1.00 H new ATOM 0 HD1 TRP A 26 6.552 5.197 0.519 1.00 1.00 H new ATOM 0 HE1 TRP A 26 8.993 5.011 -0.294 1.00 1.00 H new ATOM 0 HE3 TRP A 26 6.132 0.929 -2.225 1.00 1.00 H new ATOM 0 HZ2 TRP A 26 10.496 3.307 -2.117 1.00 1.00 H new ATOM 0 HZ3 TRP A 26 7.917 0.311 -3.830 1.00 1.00 H new ATOM 0 HH2 TRP A 26 10.160 1.349 -3.628 1.00 1.00 H new ATOM 389 N ALA A 27 2.163 2.849 -2.663 1.00 1.00 N ATOM 390 CA ALA A 27 0.865 2.225 -2.881 1.00 1.00 C ATOM 391 C ALA A 27 1.069 0.876 -3.560 1.00 1.00 C ATOM 392 O ALA A 27 2.017 0.698 -4.337 1.00 1.00 O ATOM 393 CB ALA A 27 -0.038 3.123 -3.735 1.00 1.00 C ATOM 0 H ALA A 27 2.827 2.677 -3.418 1.00 1.00 H new ATOM 0 HA ALA A 27 0.373 2.080 -1.919 1.00 1.00 H new ATOM 0 HB1 ALA A 27 -1.001 2.635 -3.883 1.00 1.00 H new ATOM 0 HB2 ALA A 27 -0.189 4.076 -3.227 1.00 1.00 H new ATOM 0 HB3 ALA A 27 0.433 3.298 -4.702 1.00 1.00 H new ATOM 399 N TYR A 28 0.166 -0.056 -3.276 1.00 1.00 N ATOM 400 CA TYR A 28 0.157 -1.385 -3.855 1.00 1.00 C ATOM 401 C TYR A 28 -0.527 -1.379 -5.204 1.00 1.00 C ATOM 402 O TYR A 28 -1.414 -0.571 -5.485 1.00 1.00 O ATOM 403 CB TYR A 28 -0.634 -2.345 -2.974 1.00 1.00 C ATOM 404 CG TYR A 28 -0.501 -3.806 -3.382 1.00 1.00 C ATOM 405 CD1 TYR A 28 0.687 -4.509 -3.113 1.00 1.00 C ATOM 406 CD2 TYR A 28 -1.579 -4.485 -3.984 1.00 1.00 C ATOM 407 CE1 TYR A 28 0.794 -5.879 -3.396 1.00 1.00 C ATOM 408 CE2 TYR A 28 -1.483 -5.862 -4.265 1.00 1.00 C ATOM 409 CZ TYR A 28 -0.299 -6.570 -3.953 1.00 1.00 C ATOM 410 OH TYR A 28 -0.224 -7.914 -4.142 1.00 1.00 O ATOM 0 H TYR A 28 -0.598 0.101 -2.619 1.00 1.00 H new ATOM 0 HA TYR A 28 1.197 -1.699 -3.947 1.00 1.00 H new ATOM 0 HB2 TYR A 28 -0.301 -2.234 -1.942 1.00 1.00 H new ATOM 0 HB3 TYR A 28 -1.687 -2.064 -3.001 1.00 1.00 H new ATOM 0 HD1 TYR A 28 1.529 -3.987 -2.683 1.00 1.00 H new ATOM 0 HD2 TYR A 28 -2.483 -3.947 -4.231 1.00 1.00 H new ATOM 0 HE1 TYR A 28 1.715 -6.403 -3.187 1.00 1.00 H new ATOM 0 HE2 TYR A 28 -2.315 -6.378 -4.720 1.00 1.00 H new ATOM 0 HH TYR A 28 -1.062 -8.236 -4.534 1.00 1.00 H new ATOM 420 N SER A 29 0.022 -2.154 -6.121 1.00 1.00 N ATOM 421 CA SER A 29 -0.542 -2.414 -7.421 1.00 1.00 C ATOM 422 C SER A 29 -0.825 -3.914 -7.467 1.00 1.00 C ATOM 423 O SER A 29 0.149 -4.668 -7.533 1.00 1.00 O ATOM 424 CB SER A 29 0.445 -1.840 -8.422 1.00 1.00 C ATOM 425 OG SER A 29 0.218 -0.448 -8.321 1.00 1.00 O ATOM 0 H SER A 29 0.908 -2.636 -5.969 1.00 1.00 H new ATOM 0 HA SER A 29 -1.495 -1.942 -7.658 1.00 1.00 H new ATOM 0 HB2 SER A 29 1.473 -2.102 -8.172 1.00 1.00 H new ATOM 0 HB3 SER A 29 0.259 -2.208 -9.431 1.00 1.00 H new ATOM 0 HG SER A 29 0.078 -0.074 -9.216 1.00 1.00 H new ATOM 431 N PRO A 30 -2.090 -4.369 -7.525 1.00 1.00 N ATOM 432 CA PRO A 30 -2.386 -5.788 -7.695 1.00 1.00 C ATOM 433 C PRO A 30 -1.989 -6.246 -9.098 1.00 1.00 C ATOM 434 O PRO A 30 -1.515 -7.360 -9.270 1.00 1.00 O ATOM 435 CB PRO A 30 -3.887 -5.942 -7.440 1.00 1.00 C ATOM 436 CG PRO A 30 -4.455 -4.556 -7.732 1.00 1.00 C ATOM 437 CD PRO A 30 -3.320 -3.606 -7.352 1.00 1.00 C ATOM 0 HA PRO A 30 -1.821 -6.412 -7.003 1.00 1.00 H new ATOM 0 HB2 PRO A 30 -4.327 -6.699 -8.090 1.00 1.00 H new ATOM 0 HB3 PRO A 30 -4.088 -6.248 -6.413 1.00 1.00 H new ATOM 0 HG2 PRO A 30 -4.730 -4.450 -8.781 1.00 1.00 H new ATOM 0 HG3 PRO A 30 -5.353 -4.361 -7.146 1.00 1.00 H new ATOM 0 HD2 PRO A 30 -3.323 -2.720 -7.986 1.00 1.00 H new ATOM 0 HD3 PRO A 30 -3.426 -3.262 -6.323 1.00 1.00 H new ATOM 445 N LEU A 31 -2.094 -5.354 -10.088 1.00 1.00 N ATOM 446 CA LEU A 31 -1.645 -5.582 -11.459 1.00 1.00 C ATOM 447 C LEU A 31 -0.126 -5.761 -11.553 1.00 1.00 C ATOM 448 O LEU A 31 0.367 -6.209 -12.582 1.00 1.00 O ATOM 449 CB LEU A 31 -2.123 -4.442 -12.362 1.00 1.00 C ATOM 450 CG LEU A 31 -3.600 -4.625 -12.756 1.00 1.00 C ATOM 451 CD1 LEU A 31 -4.121 -3.306 -13.313 1.00 1.00 C ATOM 452 CD2 LEU A 31 -3.809 -5.726 -13.806 1.00 1.00 C ATOM 0 H LEU A 31 -2.505 -4.430 -9.951 1.00 1.00 H new ATOM 0 HA LEU A 31 -2.088 -6.517 -11.802 1.00 1.00 H new ATOM 0 HB2 LEU A 31 -1.997 -3.490 -11.847 1.00 1.00 H new ATOM 0 HB3 LEU A 31 -1.507 -4.403 -13.260 1.00 1.00 H new ATOM 0 HG LEU A 31 -4.143 -4.927 -11.861 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -5.167 -3.419 -13.597 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -4.033 -2.530 -12.553 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -3.536 -3.024 -14.188 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -4.870 -5.807 -14.042 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -3.254 -5.476 -14.710 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -3.452 -6.677 -13.412 1.00 1.00 H new ATOM 464 N LEU A 32 0.620 -5.390 -10.506 1.00 1.00 N ATOM 465 CA LEU A 32 2.057 -5.615 -10.385 1.00 1.00 C ATOM 466 C LEU A 32 2.351 -6.619 -9.266 1.00 1.00 C ATOM 467 O LEU A 32 3.510 -6.981 -9.070 1.00 1.00 O ATOM 468 CB LEU A 32 2.724 -4.273 -10.064 1.00 1.00 C ATOM 469 CG LEU A 32 2.926 -3.380 -11.301 1.00 1.00 C ATOM 470 CD1 LEU A 32 3.299 -1.956 -10.866 1.00 1.00 C ATOM 471 CD2 LEU A 32 4.030 -3.913 -12.225 1.00 1.00 C ATOM 0 H LEU A 32 0.224 -4.911 -9.697 1.00 1.00 H new ATOM 0 HA LEU A 32 2.446 -6.023 -11.318 1.00 1.00 H new ATOM 0 HB2 LEU A 32 2.115 -3.738 -9.335 1.00 1.00 H new ATOM 0 HB3 LEU A 32 3.691 -4.459 -9.597 1.00 1.00 H new ATOM 0 HG LEU A 32 1.985 -3.380 -11.851 1.00 1.00 H new ATOM 0 HD11 LEU A 32 3.440 -1.331 -11.748 1.00 1.00 H new ATOM 0 HD12 LEU A 32 2.499 -1.542 -10.252 1.00 1.00 H new ATOM 0 HD13 LEU A 32 4.223 -1.982 -10.289 1.00 1.00 H new ATOM 0 HD21 LEU A 32 4.137 -3.251 -13.084 1.00 1.00 H new ATOM 0 HD22 LEU A 32 4.973 -3.954 -11.679 1.00 1.00 H new ATOM 0 HD23 LEU A 32 3.766 -4.913 -12.569 1.00 1.00 H new ATOM 483 N GLN A 33 1.314 -7.047 -8.535 1.00 1.00 N ATOM 484 CA GLN A 33 1.334 -7.886 -7.353 1.00 1.00 C ATOM 485 C GLN A 33 2.402 -7.376 -6.369 1.00 1.00 C ATOM 486 O GLN A 33 3.100 -8.172 -5.735 1.00 1.00 O ATOM 487 CB GLN A 33 1.476 -9.356 -7.793 1.00 1.00 C ATOM 488 CG GLN A 33 1.004 -10.328 -6.702 1.00 1.00 C ATOM 489 CD GLN A 33 2.056 -11.377 -6.340 1.00 1.00 C ATOM 490 OE1 GLN A 33 1.882 -12.568 -6.556 1.00 1.00 O ATOM 491 NE2 GLN A 33 3.186 -10.966 -5.789 1.00 1.00 N ATOM 0 H GLN A 33 0.361 -6.786 -8.787 1.00 1.00 H new ATOM 0 HA GLN A 33 0.400 -7.833 -6.794 1.00 1.00 H new ATOM 0 HB2 GLN A 33 0.897 -9.521 -8.701 1.00 1.00 H new ATOM 0 HB3 GLN A 33 2.518 -9.563 -8.038 1.00 1.00 H new ATOM 0 HG2 GLN A 33 0.741 -9.762 -5.808 1.00 1.00 H new ATOM 0 HG3 GLN A 33 0.098 -10.831 -7.039 1.00 1.00 H new ATOM 0 HE21 GLN A 33 3.333 -9.973 -5.608 1.00 1.00 H new ATOM 0 HE22 GLN A 33 3.910 -11.642 -5.545 1.00 1.00 H new ATOM 500 N GLN A 34 2.577 -6.050 -6.270 1.00 1.00 N ATOM 501 CA GLN A 34 3.660 -5.482 -5.473 1.00 1.00 C ATOM 502 C GLN A 34 3.396 -3.994 -5.236 1.00 1.00 C ATOM 503 O GLN A 34 2.566 -3.382 -5.917 1.00 1.00 O ATOM 504 CB GLN A 34 4.946 -5.636 -6.306 1.00 1.00 C ATOM 505 CG GLN A 34 6.267 -5.602 -5.539 1.00 1.00 C ATOM 506 CD GLN A 34 7.462 -5.854 -6.461 1.00 1.00 C ATOM 507 OE1 GLN A 34 8.447 -5.121 -6.429 1.00 1.00 O ATOM 508 NE2 GLN A 34 7.440 -6.895 -7.280 1.00 1.00 N ATOM 0 H GLN A 34 1.984 -5.360 -6.731 1.00 1.00 H new ATOM 0 HA GLN A 34 3.742 -5.983 -4.508 1.00 1.00 H new ATOM 0 HB2 GLN A 34 4.890 -6.581 -6.847 1.00 1.00 H new ATOM 0 HB3 GLN A 34 4.965 -4.842 -7.053 1.00 1.00 H new ATOM 0 HG2 GLN A 34 6.381 -4.633 -5.052 1.00 1.00 H new ATOM 0 HG3 GLN A 34 6.250 -6.355 -4.751 1.00 1.00 H new ATOM 0 HE21 GLN A 34 6.623 -7.505 -7.308 1.00 1.00 H new ATOM 0 HE22 GLN A 34 8.240 -7.087 -7.883 1.00 1.00 H new ATOM 517 N CYS A 35 4.167 -3.380 -4.343 1.00 1.00 N ATOM 518 CA CYS A 35 4.105 -1.947 -4.091 1.00 1.00 C ATOM 519 C CYS A 35 5.139 -1.163 -4.881 1.00 1.00 C ATOM 520 O CYS A 35 6.266 -1.606 -5.121 1.00 1.00 O ATOM 521 CB CYS A 35 4.300 -1.643 -2.614 1.00 1.00 C ATOM 522 SG CYS A 35 2.862 -2.013 -1.599 1.00 1.00 S ATOM 0 H CYS A 35 4.856 -3.868 -3.771 1.00 1.00 H new ATOM 0 HA CYS A 35 3.112 -1.635 -4.415 1.00 1.00 H new ATOM 0 HB2 CYS A 35 5.151 -2.215 -2.244 1.00 1.00 H new ATOM 0 HB3 CYS A 35 4.552 -0.589 -2.500 1.00 1.00 H new ATOM 527 N HIS A 36 4.780 0.083 -5.182 1.00 1.00 N ATOM 528 CA HIS A 36 5.645 1.064 -5.831 1.00 1.00 C ATOM 529 C HIS A 36 5.524 2.415 -5.113 1.00 1.00 C ATOM 530 O HIS A 36 4.481 2.674 -4.506 1.00 1.00 O ATOM 531 CB HIS A 36 5.287 1.155 -7.328 1.00 1.00 C ATOM 532 CG HIS A 36 3.898 1.680 -7.613 1.00 1.00 C ATOM 533 ND1 HIS A 36 3.479 2.991 -7.438 1.00 1.00 N ATOM 534 CD2 HIS A 36 2.828 0.947 -8.055 1.00 1.00 C ATOM 535 CE1 HIS A 36 2.167 3.047 -7.733 1.00 1.00 C ATOM 536 NE2 HIS A 36 1.766 1.824 -8.128 1.00 1.00 N ATOM 0 H HIS A 36 3.851 0.448 -4.974 1.00 1.00 H new ATOM 0 HA HIS A 36 6.688 0.755 -5.763 1.00 1.00 H new ATOM 0 HB2 HIS A 36 6.013 1.800 -7.823 1.00 1.00 H new ATOM 0 HB3 HIS A 36 5.385 0.164 -7.772 1.00 1.00 H new ATOM 0 HD1 HIS A 36 4.062 3.773 -7.139 1.00 1.00 H new ATOM 0 HD2 HIS A 36 2.818 -0.105 -8.297 1.00 1.00 H new ATOM 0 HE1 HIS A 36 1.542 3.925 -7.664 1.00 1.00 H new ATOM 0 HE2 HIS A 36 0.823 1.583 -8.434 1.00 1.00 H new ATOM 545 N PRO A 37 6.536 3.294 -5.194 1.00 1.00 N ATOM 546 CA PRO A 37 6.433 4.639 -4.648 1.00 1.00 C ATOM 547 C PRO A 37 5.505 5.497 -5.521 1.00 1.00 C ATOM 548 O PRO A 37 5.123 5.081 -6.622 1.00 1.00 O ATOM 549 CB PRO A 37 7.860 5.197 -4.615 1.00 1.00 C ATOM 550 CG PRO A 37 8.702 4.268 -5.494 1.00 1.00 C ATOM 551 CD PRO A 37 7.789 3.117 -5.909 1.00 1.00 C ATOM 0 HA PRO A 37 6.001 4.641 -3.647 1.00 1.00 H new ATOM 0 HB2 PRO A 37 7.887 6.220 -4.992 1.00 1.00 H new ATOM 0 HB3 PRO A 37 8.245 5.223 -3.595 1.00 1.00 H new ATOM 0 HG2 PRO A 37 9.079 4.798 -6.368 1.00 1.00 H new ATOM 0 HG3 PRO A 37 9.569 3.897 -4.947 1.00 1.00 H new ATOM 0 HD2 PRO A 37 7.623 3.124 -6.986 1.00 1.00 H new ATOM 0 HD3 PRO A 37 8.242 2.157 -5.663 1.00 1.00 H new ATOM 559 N PHE A 38 5.133 6.685 -5.049 1.00 1.00 N ATOM 560 CA PHE A 38 4.373 7.703 -5.763 1.00 1.00 C ATOM 561 C PHE A 38 4.572 9.017 -5.001 1.00 1.00 C ATOM 562 O PHE A 38 5.221 9.030 -3.953 1.00 1.00 O ATOM 563 CB PHE A 38 2.889 7.319 -5.937 1.00 1.00 C ATOM 564 CG PHE A 38 1.982 7.521 -4.737 1.00 1.00 C ATOM 565 CD1 PHE A 38 1.927 6.564 -3.707 1.00 1.00 C ATOM 566 CD2 PHE A 38 1.145 8.653 -4.680 1.00 1.00 C ATOM 567 CE1 PHE A 38 1.047 6.748 -2.624 1.00 1.00 C ATOM 568 CE2 PHE A 38 0.276 8.835 -3.595 1.00 1.00 C ATOM 569 CZ PHE A 38 0.234 7.891 -2.556 1.00 1.00 C ATOM 0 H PHE A 38 5.369 6.978 -4.101 1.00 1.00 H new ATOM 0 HA PHE A 38 4.736 7.808 -6.785 1.00 1.00 H new ATOM 0 HB2 PHE A 38 2.485 7.896 -6.769 1.00 1.00 H new ATOM 0 HB3 PHE A 38 2.842 6.269 -6.225 1.00 1.00 H new ATOM 0 HD1 PHE A 38 2.559 5.689 -3.747 1.00 1.00 H new ATOM 0 HD2 PHE A 38 1.173 9.383 -5.475 1.00 1.00 H new ATOM 0 HE1 PHE A 38 0.997 6.006 -1.841 1.00 1.00 H new ATOM 0 HE2 PHE A 38 -0.364 9.704 -3.558 1.00 1.00 H new ATOM 0 HZ PHE A 38 -0.420 8.043 -1.710 1.00 1.00 H new ATOM 579 N VAL A 39 4.050 10.127 -5.516 1.00 1.00 N ATOM 580 CA VAL A 39 4.273 11.446 -4.951 1.00 1.00 C ATOM 581 C VAL A 39 2.923 11.945 -4.432 1.00 1.00 C ATOM 582 O VAL A 39 1.939 11.934 -5.177 1.00 1.00 O ATOM 583 CB VAL A 39 4.907 12.349 -6.025 1.00 1.00 C ATOM 584 CG1 VAL A 39 5.523 13.571 -5.350 1.00 1.00 C ATOM 585 CG2 VAL A 39 6.032 11.674 -6.834 1.00 1.00 C ATOM 0 H VAL A 39 3.456 10.132 -6.345 1.00 1.00 H new ATOM 0 HA VAL A 39 4.972 11.441 -4.114 1.00 1.00 H new ATOM 0 HB VAL A 39 4.099 12.599 -6.713 1.00 1.00 H new ATOM 0 HG11 VAL A 39 5.974 14.215 -6.105 1.00 1.00 H new ATOM 0 HG12 VAL A 39 4.748 14.123 -4.819 1.00 1.00 H new ATOM 0 HG13 VAL A 39 6.288 13.249 -4.644 1.00 1.00 H new ATOM 0 HG21 VAL A 39 6.424 12.377 -7.568 1.00 1.00 H new ATOM 0 HG22 VAL A 39 6.832 11.369 -6.160 1.00 1.00 H new ATOM 0 HG23 VAL A 39 5.636 10.797 -7.347 1.00 1.00 H new ATOM 595 N TYR A 40 2.877 12.348 -3.166 1.00 1.00 N ATOM 596 CA TYR A 40 1.705 12.745 -2.390 1.00 1.00 C ATOM 597 C TYR A 40 1.977 14.068 -1.670 1.00 1.00 C ATOM 598 O TYR A 40 3.143 14.400 -1.471 1.00 1.00 O ATOM 599 CB TYR A 40 1.437 11.572 -1.446 1.00 1.00 C ATOM 600 CG TYR A 40 0.637 11.857 -0.204 1.00 1.00 C ATOM 601 CD1 TYR A 40 1.365 12.199 0.943 1.00 1.00 C ATOM 602 CD2 TYR A 40 -0.762 11.724 -0.141 1.00 1.00 C ATOM 603 CE1 TYR A 40 0.724 12.330 2.171 1.00 1.00 C ATOM 604 CE2 TYR A 40 -1.415 11.880 1.097 1.00 1.00 C ATOM 605 CZ TYR A 40 -0.670 12.140 2.268 1.00 1.00 C ATOM 606 OH TYR A 40 -1.259 12.146 3.491 1.00 1.00 O ATOM 0 H TYR A 40 3.729 12.411 -2.609 1.00 1.00 H new ATOM 0 HA TYR A 40 0.822 12.936 -3.000 1.00 1.00 H new ATOM 0 HB2 TYR A 40 0.920 10.796 -2.010 1.00 1.00 H new ATOM 0 HB3 TYR A 40 2.398 11.158 -1.141 1.00 1.00 H new ATOM 0 HD1 TYR A 40 2.430 12.362 0.874 1.00 1.00 H new ATOM 0 HD2 TYR A 40 -1.330 11.504 -1.033 1.00 1.00 H new ATOM 0 HE1 TYR A 40 1.296 12.578 3.053 1.00 1.00 H new ATOM 0 HE2 TYR A 40 -2.491 11.800 1.151 1.00 1.00 H new ATOM 0 HH TYR A 40 -1.435 13.070 3.765 1.00 1.00 H new ATOM 616 N GLY A 41 0.938 14.800 -1.246 1.00 1.00 N ATOM 617 CA GLY A 41 1.086 16.138 -0.677 1.00 1.00 C ATOM 618 C GLY A 41 0.648 16.357 0.768 1.00 1.00 C ATOM 619 O GLY A 41 0.430 17.504 1.150 1.00 1.00 O ATOM 0 H GLY A 41 -0.028 14.477 -1.290 1.00 1.00 H new ATOM 0 HA2 GLY A 41 2.137 16.418 -0.753 1.00 1.00 H new ATOM 0 HA3 GLY A 41 0.525 16.831 -1.304 1.00 1.00 H new ATOM 623 N GLY A 42 0.517 15.313 1.586 1.00 1.00 N ATOM 624 CA GLY A 42 0.228 15.431 3.018 1.00 1.00 C ATOM 625 C GLY A 42 -1.265 15.465 3.305 1.00 1.00 C ATOM 626 O GLY A 42 -1.729 14.758 4.200 1.00 1.00 O ATOM 0 H GLY A 42 0.610 14.348 1.270 1.00 1.00 H new ATOM 0 HA2 GLY A 42 0.678 14.591 3.548 1.00 1.00 H new ATOM 0 HA3 GLY A 42 0.691 16.338 3.406 1.00 1.00 H new ATOM 630 N CYS A 43 -1.997 16.277 2.553 1.00 1.00 N ATOM 631 CA CYS A 43 -3.450 16.365 2.564 1.00 1.00 C ATOM 632 C CYS A 43 -4.076 15.053 2.045 1.00 1.00 C ATOM 633 O CYS A 43 -3.387 14.047 1.872 1.00 1.00 O ATOM 634 CB CYS A 43 -3.878 17.618 1.800 1.00 1.00 C ATOM 635 SG CYS A 43 -2.979 17.901 0.269 1.00 1.00 S ATOM 0 H CYS A 43 -1.572 16.923 1.887 1.00 1.00 H new ATOM 0 HA CYS A 43 -3.827 16.474 3.581 1.00 1.00 H new ATOM 0 HB2 CYS A 43 -4.942 17.545 1.574 1.00 1.00 H new ATOM 0 HB3 CYS A 43 -3.749 18.485 2.448 1.00 1.00 H new ATOM 640 N GLU A 44 -5.396 15.061 1.874 1.00 1.00 N ATOM 641 CA GLU A 44 -6.292 13.962 1.524 1.00 1.00 C ATOM 642 C GLU A 44 -5.674 12.915 0.587 1.00 1.00 C ATOM 643 O GLU A 44 -5.098 13.225 -0.455 1.00 1.00 O ATOM 644 CB GLU A 44 -7.556 14.523 0.854 1.00 1.00 C ATOM 645 CG GLU A 44 -8.354 15.476 1.753 1.00 1.00 C ATOM 646 CD GLU A 44 -7.782 16.896 1.714 1.00 1.00 C ATOM 647 OE1 GLU A 44 -7.998 17.593 0.702 1.00 1.00 O ATOM 648 OE2 GLU A 44 -7.010 17.220 2.645 1.00 1.00 O ATOM 0 H GLU A 44 -5.919 15.929 1.990 1.00 1.00 H new ATOM 0 HA GLU A 44 -6.517 13.455 2.463 1.00 1.00 H new ATOM 0 HB2 GLU A 44 -7.271 15.049 -0.057 1.00 1.00 H new ATOM 0 HB3 GLU A 44 -8.198 13.694 0.556 1.00 1.00 H new ATOM 0 HG2 GLU A 44 -9.396 15.493 1.432 1.00 1.00 H new ATOM 0 HG3 GLU A 44 -8.342 15.106 2.778 1.00 1.00 H new ATOM 655 N GLY A 45 -5.866 11.641 0.922 1.00 1.00 N ATOM 656 CA GLY A 45 -5.474 10.501 0.117 1.00 1.00 C ATOM 657 C GLY A 45 -6.324 9.306 0.539 1.00 1.00 C ATOM 658 O GLY A 45 -7.071 9.403 1.515 1.00 1.00 O ATOM 0 H GLY A 45 -6.317 11.371 1.796 1.00 1.00 H new ATOM 0 HA2 GLY A 45 -5.618 10.715 -0.942 1.00 1.00 H new ATOM 0 HA3 GLY A 45 -4.415 10.283 0.257 1.00 1.00 H new ATOM 662 N ASN A 46 -6.191 8.175 -0.158 1.00 1.00 N ATOM 663 CA ASN A 46 -6.992 6.988 0.150 1.00 1.00 C ATOM 664 C ASN A 46 -6.200 6.099 1.107 1.00 1.00 C ATOM 665 O ASN A 46 -5.077 6.426 1.488 1.00 1.00 O ATOM 666 CB ASN A 46 -7.367 6.177 -1.108 1.00 1.00 C ATOM 667 CG ASN A 46 -8.017 6.990 -2.223 1.00 1.00 C ATOM 668 OD1 ASN A 46 -8.578 8.052 -1.999 1.00 1.00 O ATOM 669 ND2 ASN A 46 -7.963 6.521 -3.455 1.00 1.00 N ATOM 0 H ASN A 46 -5.541 8.056 -0.935 1.00 1.00 H new ATOM 0 HA ASN A 46 -7.925 7.325 0.603 1.00 1.00 H new ATOM 0 HB2 ASN A 46 -6.467 5.704 -1.500 1.00 1.00 H new ATOM 0 HB3 ASN A 46 -8.047 5.376 -0.818 1.00 1.00 H new ATOM 0 HD21 ASN A 46 -8.389 7.045 -4.219 1.00 1.00 H new ATOM 0 HD22 ASN A 46 -7.495 5.635 -3.643 1.00 1.00 H new ATOM 676 N GLY A 47 -6.770 4.943 1.453 1.00 1.00 N ATOM 677 CA GLY A 47 -6.153 3.986 2.368 1.00 1.00 C ATOM 678 C GLY A 47 -4.926 3.308 1.759 1.00 1.00 C ATOM 679 O GLY A 47 -4.052 2.855 2.491 1.00 1.00 O ATOM 0 H GLY A 47 -7.680 4.644 1.102 1.00 1.00 H new ATOM 0 HA2 GLY A 47 -5.864 4.499 3.285 1.00 1.00 H new ATOM 0 HA3 GLY A 47 -6.885 3.227 2.644 1.00 1.00 H new ATOM 683 N ASN A 48 -4.835 3.253 0.424 1.00 1.00 N ATOM 684 CA ASN A 48 -3.666 2.746 -0.285 1.00 1.00 C ATOM 685 C ASN A 48 -2.590 3.825 -0.293 1.00 1.00 C ATOM 686 O ASN A 48 -2.340 4.474 -1.315 1.00 1.00 O ATOM 687 CB ASN A 48 -4.054 2.327 -1.704 1.00 1.00 C ATOM 688 CG ASN A 48 -2.967 1.509 -2.392 1.00 1.00 C ATOM 689 OD1 ASN A 48 -1.935 1.173 -1.820 1.00 1.00 O ATOM 690 ND2 ASN A 48 -3.209 1.096 -3.619 1.00 1.00 N ATOM 0 H ASN A 48 -5.583 3.564 -0.196 1.00 1.00 H new ATOM 0 HA ASN A 48 -3.272 1.864 0.219 1.00 1.00 H new ATOM 0 HB2 ASN A 48 -4.974 1.744 -1.668 1.00 1.00 H new ATOM 0 HB3 ASN A 48 -4.264 3.217 -2.297 1.00 1.00 H new ATOM 0 HD21 ASN A 48 -2.537 0.495 -4.097 1.00 1.00 H new ATOM 0 HD22 ASN A 48 -4.068 1.377 -4.092 1.00 1.00 H new ATOM 697 N ASN A 49 -2.030 4.096 0.883 1.00 1.00 N ATOM 698 CA ASN A 49 -1.087 5.171 1.096 1.00 1.00 C ATOM 699 C ASN A 49 -0.195 4.752 2.257 1.00 1.00 C ATOM 700 O ASN A 49 -0.628 4.712 3.408 1.00 1.00 O ATOM 701 CB ASN A 49 -1.917 6.422 1.414 1.00 1.00 C ATOM 702 CG ASN A 49 -1.106 7.692 1.494 1.00 1.00 C ATOM 703 OD1 ASN A 49 0.118 7.688 1.519 1.00 1.00 O ATOM 704 ND2 ASN A 49 -1.779 8.828 1.543 1.00 1.00 N ATOM 0 H ASN A 49 -2.228 3.559 1.727 1.00 1.00 H new ATOM 0 HA ASN A 49 -0.452 5.384 0.236 1.00 1.00 H new ATOM 0 HB2 ASN A 49 -2.684 6.541 0.649 1.00 1.00 H new ATOM 0 HB3 ASN A 49 -2.433 6.272 2.362 1.00 1.00 H new ATOM 0 HD21 ASN A 49 -1.279 9.715 1.602 1.00 1.00 H new ATOM 0 HD22 ASN A 49 -2.799 8.818 1.521 1.00 1.00 H new ATOM 711 N PHE A 50 1.080 4.523 1.964 1.00 1.00 N ATOM 712 CA PHE A 50 2.075 3.983 2.881 1.00 1.00 C ATOM 713 C PHE A 50 3.293 4.892 2.889 1.00 1.00 C ATOM 714 O PHE A 50 3.544 5.605 1.915 1.00 1.00 O ATOM 715 CB PHE A 50 2.376 2.550 2.393 1.00 1.00 C ATOM 716 CG PHE A 50 1.131 1.680 2.492 1.00 1.00 C ATOM 717 CD1 PHE A 50 0.628 1.300 3.752 1.00 1.00 C ATOM 718 CD2 PHE A 50 0.372 1.398 1.339 1.00 1.00 C ATOM 719 CE1 PHE A 50 -0.639 0.694 3.854 1.00 1.00 C ATOM 720 CE2 PHE A 50 -0.873 0.757 1.439 1.00 1.00 C ATOM 721 CZ PHE A 50 -1.399 0.434 2.699 1.00 1.00 C ATOM 0 H PHE A 50 1.465 4.718 1.040 1.00 1.00 H new ATOM 0 HA PHE A 50 1.731 3.939 3.914 1.00 1.00 H new ATOM 0 HB2 PHE A 50 2.727 2.577 1.361 1.00 1.00 H new ATOM 0 HB3 PHE A 50 3.178 2.117 2.991 1.00 1.00 H new ATOM 0 HD1 PHE A 50 1.215 1.474 4.641 1.00 1.00 H new ATOM 0 HD2 PHE A 50 0.752 1.678 0.368 1.00 1.00 H new ATOM 0 HE1 PHE A 50 -1.030 0.427 4.825 1.00 1.00 H new ATOM 0 HE2 PHE A 50 -1.427 0.512 0.545 1.00 1.00 H new ATOM 0 HZ PHE A 50 -2.380 -0.011 2.782 1.00 1.00 H new ATOM 731 N HIS A 51 4.092 4.867 3.957 1.00 1.00 N ATOM 732 CA HIS A 51 5.251 5.761 4.063 1.00 1.00 C ATOM 733 C HIS A 51 6.508 5.075 3.547 1.00 1.00 C ATOM 734 O HIS A 51 7.532 5.739 3.403 1.00 1.00 O ATOM 735 CB HIS A 51 5.503 6.176 5.522 1.00 1.00 C ATOM 736 CG HIS A 51 4.595 7.260 6.055 1.00 1.00 C ATOM 737 ND1 HIS A 51 4.719 8.622 5.822 1.00 1.00 N ATOM 738 CD2 HIS A 51 3.587 7.074 6.962 1.00 1.00 C ATOM 739 CE1 HIS A 51 3.808 9.244 6.590 1.00 1.00 C ATOM 740 NE2 HIS A 51 3.097 8.329 7.280 1.00 1.00 N ATOM 0 H HIS A 51 3.962 4.245 4.755 1.00 1.00 H new ATOM 0 HA HIS A 51 5.028 6.643 3.463 1.00 1.00 H new ATOM 0 HB2 HIS A 51 5.399 5.295 6.155 1.00 1.00 H new ATOM 0 HB3 HIS A 51 6.535 6.514 5.612 1.00 1.00 H new ATOM 0 HD1 HIS A 51 5.379 9.069 5.186 1.00 1.00 H new ATOM 0 HD2 HIS A 51 3.240 6.129 7.354 1.00 1.00 H new ATOM 0 HE1 HIS A 51 3.667 10.313 6.646 1.00 1.00 H new ATOM 749 N SER A 52 6.459 3.783 3.245 1.00 1.00 N ATOM 750 CA SER A 52 7.653 3.052 2.881 1.00 1.00 C ATOM 751 C SER A 52 7.281 1.828 2.071 1.00 1.00 C ATOM 752 O SER A 52 6.123 1.410 2.020 1.00 1.00 O ATOM 753 CB SER A 52 8.395 2.648 4.170 1.00 1.00 C ATOM 754 OG SER A 52 7.490 2.133 5.132 1.00 1.00 O ATOM 0 H SER A 52 5.604 3.226 3.247 1.00 1.00 H new ATOM 0 HA SER A 52 8.305 3.677 2.270 1.00 1.00 H new ATOM 0 HB2 SER A 52 9.152 1.899 3.939 1.00 1.00 H new ATOM 0 HB3 SER A 52 8.916 3.513 4.581 1.00 1.00 H new ATOM 0 HG SER A 52 7.990 1.802 5.907 1.00 1.00 H new ATOM 760 N ARG A 53 8.304 1.250 1.443 1.00 1.00 N ATOM 761 CA ARG A 53 8.179 -0.012 0.731 1.00 1.00 C ATOM 762 C ARG A 53 7.737 -1.058 1.747 1.00 1.00 C ATOM 763 O ARG A 53 6.792 -1.778 1.486 1.00 1.00 O ATOM 764 CB ARG A 53 9.510 -0.342 0.060 1.00 1.00 C ATOM 765 CG ARG A 53 9.496 -1.690 -0.654 1.00 1.00 C ATOM 766 CD ARG A 53 8.515 -1.848 -1.822 1.00 1.00 C ATOM 767 NE ARG A 53 8.577 -3.234 -2.307 1.00 1.00 N ATOM 768 CZ ARG A 53 8.747 -3.732 -3.532 1.00 1.00 C ATOM 769 NH1 ARG A 53 8.708 -2.975 -4.622 1.00 1.00 N ATOM 770 NH2 ARG A 53 8.961 -5.032 -3.654 1.00 1.00 N ATOM 0 H ARG A 53 9.243 1.648 1.416 1.00 1.00 H new ATOM 0 HA ARG A 53 7.437 0.027 -0.066 1.00 1.00 H new ATOM 0 HB2 ARG A 53 9.753 0.441 -0.658 1.00 1.00 H new ATOM 0 HB3 ARG A 53 10.300 -0.343 0.811 1.00 1.00 H new ATOM 0 HG2 ARG A 53 10.501 -1.887 -1.027 1.00 1.00 H new ATOM 0 HG3 ARG A 53 9.273 -2.462 0.083 1.00 1.00 H new ATOM 0 HD2 ARG A 53 7.502 -1.606 -1.500 1.00 1.00 H new ATOM 0 HD3 ARG A 53 8.769 -1.155 -2.625 1.00 1.00 H new ATOM 0 HE ARG A 53 8.471 -3.939 -1.578 1.00 1.00 H new ATOM 0 HH11 ARG A 53 8.543 -1.972 -4.541 1.00 1.00 H new ATOM 0 HH12 ARG A 53 8.843 -3.397 -5.541 1.00 1.00 H new ATOM 0 HH21 ARG A 53 8.992 -5.624 -2.824 1.00 1.00 H new ATOM 0 HH22 ARG A 53 9.095 -5.442 -4.578 1.00 1.00 H new ATOM 784 N GLU A 54 8.411 -1.077 2.894 1.00 1.00 N ATOM 785 CA GLU A 54 8.143 -1.869 4.083 1.00 1.00 C ATOM 786 C GLU A 54 6.668 -1.876 4.457 1.00 1.00 C ATOM 787 O GLU A 54 6.017 -2.904 4.297 1.00 1.00 O ATOM 788 CB GLU A 54 9.060 -1.252 5.157 1.00 1.00 C ATOM 789 CG GLU A 54 8.758 -1.444 6.654 1.00 1.00 C ATOM 790 CD GLU A 54 8.108 -0.175 7.229 1.00 1.00 C ATOM 791 OE1 GLU A 54 8.676 0.925 7.015 1.00 1.00 O ATOM 792 OE2 GLU A 54 6.967 -0.258 7.718 1.00 1.00 O ATOM 0 H GLU A 54 9.231 -0.484 3.022 1.00 1.00 H new ATOM 0 HA GLU A 54 8.357 -2.929 3.943 1.00 1.00 H new ATOM 0 HB2 GLU A 54 10.064 -1.637 4.981 1.00 1.00 H new ATOM 0 HB3 GLU A 54 9.093 -0.178 4.972 1.00 1.00 H new ATOM 0 HG2 GLU A 54 8.094 -2.297 6.792 1.00 1.00 H new ATOM 0 HG3 GLU A 54 9.679 -1.667 7.193 1.00 1.00 H new ATOM 799 N SER A 55 6.138 -0.723 4.857 1.00 1.00 N ATOM 800 CA SER A 55 4.762 -0.658 5.361 1.00 1.00 C ATOM 801 C SER A 55 3.747 -1.108 4.309 1.00 1.00 C ATOM 802 O SER A 55 2.754 -1.759 4.626 1.00 1.00 O ATOM 803 CB SER A 55 4.424 0.739 5.918 1.00 1.00 C ATOM 804 OG SER A 55 4.821 1.817 5.072 1.00 1.00 O ATOM 0 H SER A 55 6.630 0.170 4.844 1.00 1.00 H new ATOM 0 HA SER A 55 4.694 -1.361 6.191 1.00 1.00 H new ATOM 0 HB2 SER A 55 3.349 0.801 6.086 1.00 1.00 H new ATOM 0 HB3 SER A 55 4.906 0.857 6.889 1.00 1.00 H new ATOM 0 HG SER A 55 5.753 2.054 5.260 1.00 1.00 H new ATOM 810 N CYS A 56 4.015 -0.784 3.048 1.00 1.00 N ATOM 811 CA CYS A 56 3.159 -1.140 1.938 1.00 1.00 C ATOM 812 C CYS A 56 3.178 -2.633 1.671 1.00 1.00 C ATOM 813 O CYS A 56 2.130 -3.247 1.496 1.00 1.00 O ATOM 814 CB CYS A 56 3.685 -0.375 0.718 1.00 1.00 C ATOM 815 SG CYS A 56 2.545 -0.247 -0.667 1.00 1.00 S ATOM 0 H CYS A 56 4.845 -0.260 2.772 1.00 1.00 H new ATOM 0 HA CYS A 56 2.125 -0.879 2.161 1.00 1.00 H new ATOM 0 HB2 CYS A 56 3.961 0.631 1.033 1.00 1.00 H new ATOM 0 HB3 CYS A 56 4.597 -0.861 0.372 1.00 1.00 H new ATOM 820 N GLU A 57 4.375 -3.205 1.618 1.00 1.00 N ATOM 821 CA GLU A 57 4.593 -4.619 1.371 1.00 1.00 C ATOM 822 C GLU A 57 3.986 -5.430 2.503 1.00 1.00 C ATOM 823 O GLU A 57 3.702 -6.613 2.310 1.00 1.00 O ATOM 824 CB GLU A 57 6.044 -4.951 1.085 1.00 1.00 C ATOM 825 CG GLU A 57 6.412 -4.285 -0.245 1.00 1.00 C ATOM 826 CD GLU A 57 6.485 -5.185 -1.481 1.00 1.00 C ATOM 827 OE1 GLU A 57 7.480 -5.943 -1.559 1.00 1.00 O ATOM 828 OE2 GLU A 57 5.767 -4.912 -2.470 1.00 1.00 O ATOM 0 H GLU A 57 5.241 -2.682 1.749 1.00 1.00 H new ATOM 0 HA GLU A 57 4.078 -4.898 0.452 1.00 1.00 H new ATOM 0 HB2 GLU A 57 6.686 -4.588 1.887 1.00 1.00 H new ATOM 0 HB3 GLU A 57 6.187 -6.030 1.027 1.00 1.00 H new ATOM 0 HG2 GLU A 57 5.683 -3.499 -0.442 1.00 1.00 H new ATOM 0 HG3 GLU A 57 7.380 -3.799 -0.123 1.00 1.00 H new ATOM 835 N ASP A 58 3.989 -4.905 3.734 1.00 1.00 N ATOM 836 CA ASP A 58 3.292 -5.578 4.817 1.00 1.00 C ATOM 837 C ASP A 58 1.778 -5.450 4.625 1.00 1.00 C ATOM 838 O ASP A 58 1.089 -6.448 4.828 1.00 1.00 O ATOM 839 CB ASP A 58 3.706 -5.093 6.206 1.00 1.00 C ATOM 840 CG ASP A 58 3.095 -6.056 7.227 1.00 1.00 C ATOM 841 OD1 ASP A 58 3.574 -7.212 7.300 1.00 1.00 O ATOM 842 OD2 ASP A 58 2.071 -5.718 7.860 1.00 1.00 O ATOM 0 H ASP A 58 4.457 -4.037 3.994 1.00 1.00 H new ATOM 0 HA ASP A 58 3.581 -6.628 4.771 1.00 1.00 H new ATOM 0 HB2 ASP A 58 4.792 -5.074 6.298 1.00 1.00 H new ATOM 0 HB3 ASP A 58 3.354 -4.076 6.379 1.00 1.00 H new ATOM 847 N ALA A 59 1.254 -4.288 4.192 1.00 1.00 N ATOM 848 CA ALA A 59 -0.187 -4.113 4.021 1.00 1.00 C ATOM 849 C ALA A 59 -0.731 -5.061 2.947 1.00 1.00 C ATOM 850 O ALA A 59 -1.597 -5.889 3.236 1.00 1.00 O ATOM 851 CB ALA A 59 -0.506 -2.650 3.706 1.00 1.00 C ATOM 0 H ALA A 59 1.809 -3.465 3.957 1.00 1.00 H new ATOM 0 HA ALA A 59 -0.687 -4.370 4.955 1.00 1.00 H new ATOM 0 HB1 ALA A 59 -1.582 -2.531 3.581 1.00 1.00 H new ATOM 0 HB2 ALA A 59 -0.164 -2.018 4.526 1.00 1.00 H new ATOM 0 HB3 ALA A 59 0.001 -2.357 2.787 1.00 1.00 H new ATOM 857 N CYS A 60 -0.215 -4.949 1.720 1.00 1.00 N ATOM 858 CA CYS A 60 -0.506 -5.834 0.610 1.00 1.00 C ATOM 859 C CYS A 60 0.805 -6.435 0.121 1.00 1.00 C ATOM 860 O CYS A 60 1.635 -5.735 -0.458 1.00 1.00 O ATOM 861 CB CYS A 60 -1.345 -5.193 -0.475 1.00 1.00 C ATOM 862 SG CYS A 60 -3.088 -5.235 -0.019 1.00 1.00 S ATOM 0 H CYS A 60 0.441 -4.208 1.472 1.00 1.00 H new ATOM 0 HA CYS A 60 -1.149 -6.644 0.954 1.00 1.00 H new ATOM 0 HB2 CYS A 60 -1.027 -4.162 -0.630 1.00 1.00 H new ATOM 0 HB3 CYS A 60 -1.196 -5.718 -1.419 1.00 1.00 H new