USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=6 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 158:sc= 2.35 USER MOD Set 1.2: A 55 SER OG : rot -66:sc= 1.22 USER MOD Set 2.1: A 29 SER OG : rot -118:sc= -0.0569 USER MOD Set 2.2: A 36 HIS : +bothHN:sc= 1.14 K(o=1.1,f=-7.9!) USER MOD Single : A 16 GLN : amide:sc= -0.0741 X(o=-0.074,f=-0.12) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 GLN : amide:sc= 0.356 K(o=0.36,f=-9.8!) USER MOD Single : A 40 TYR OH : rot -34:sc= 1.15 USER MOD Single : A 46 ASN : amide:sc= -0.747 X(o=-0.75,f=-1.2) USER MOD Single : A 48 ASN : amide:sc= 1.63 K(o=1.6,f=-7.3!) USER MOD Single : A 49 ASN : amide:sc= -0.0723 K(o=-0.072,f=-2.6) USER MOD Single : A 51 HIS : no HD1:sc= -0.0919 X(o=-0.092,f=-0.065) USER MOD ----------------------------------------------------------------- ATOM 114 N ALA A 9 -7.617 -1.035 1.154 1.00 1.00 N ATOM 115 CA ALA A 9 -7.016 0.131 0.535 1.00 1.00 C ATOM 116 C ALA A 9 -5.817 -0.226 -0.335 1.00 1.00 C ATOM 117 O ALA A 9 -5.639 0.419 -1.357 1.00 1.00 O ATOM 118 CB ALA A 9 -6.573 1.157 1.577 1.00 1.00 C ATOM 0 HA ALA A 9 -7.794 0.561 -0.096 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -6.128 2.016 1.075 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -7.437 1.483 2.157 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -5.838 0.705 2.243 1.00 1.00 H new ATOM 124 N CYS A 10 -5.008 -1.228 0.016 1.00 1.00 N ATOM 125 CA CYS A 10 -3.847 -1.583 -0.789 1.00 1.00 C ATOM 126 C CYS A 10 -4.214 -1.879 -2.255 1.00 1.00 C ATOM 127 O CYS A 10 -3.423 -1.604 -3.153 1.00 1.00 O ATOM 128 CB CYS A 10 -3.117 -2.752 -0.122 1.00 1.00 C ATOM 129 SG CYS A 10 -3.914 -4.367 -0.256 1.00 1.00 S ATOM 0 H CYS A 10 -5.138 -1.803 0.849 1.00 1.00 H new ATOM 0 HA CYS A 10 -3.175 -0.726 -0.833 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -2.119 -2.825 -0.555 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -2.990 -2.519 0.935 1.00 1.00 H new ATOM 134 N VAL A 11 -5.405 -2.406 -2.521 1.00 1.00 N ATOM 135 CA VAL A 11 -5.884 -2.677 -3.868 1.00 1.00 C ATOM 136 C VAL A 11 -6.315 -1.374 -4.571 1.00 1.00 C ATOM 137 O VAL A 11 -6.080 -1.234 -5.772 1.00 1.00 O ATOM 138 CB VAL A 11 -6.969 -3.773 -3.751 1.00 1.00 C ATOM 139 CG1 VAL A 11 -7.872 -3.922 -4.970 1.00 1.00 C ATOM 140 CG2 VAL A 11 -6.253 -5.116 -3.499 1.00 1.00 C ATOM 0 H VAL A 11 -6.073 -2.660 -1.794 1.00 1.00 H new ATOM 0 HA VAL A 11 -5.102 -3.064 -4.522 1.00 1.00 H new ATOM 0 HB VAL A 11 -7.627 -3.475 -2.934 1.00 1.00 H new ATOM 0 HG11 VAL A 11 -8.598 -4.715 -4.790 1.00 1.00 H new ATOM 0 HG12 VAL A 11 -8.396 -2.984 -5.151 1.00 1.00 H new ATOM 0 HG13 VAL A 11 -7.268 -4.174 -5.842 1.00 1.00 H new ATOM 0 HG21 VAL A 11 -6.993 -5.912 -3.411 1.00 1.00 H new ATOM 0 HG22 VAL A 11 -5.583 -5.333 -4.331 1.00 1.00 H new ATOM 0 HG23 VAL A 11 -5.676 -5.053 -2.576 1.00 1.00 H new ATOM 150 N LEU A 12 -6.869 -0.408 -3.831 1.00 1.00 N ATOM 151 CA LEU A 12 -7.342 0.878 -4.339 1.00 1.00 C ATOM 152 C LEU A 12 -6.235 1.716 -4.962 1.00 1.00 C ATOM 153 O LEU A 12 -5.215 1.944 -4.314 1.00 1.00 O ATOM 154 CB LEU A 12 -8.114 1.621 -3.241 1.00 1.00 C ATOM 155 CG LEU A 12 -8.304 3.150 -3.270 1.00 1.00 C ATOM 156 CD1 LEU A 12 -9.089 3.683 -4.478 1.00 1.00 C ATOM 157 CD2 LEU A 12 -9.077 3.535 -1.998 1.00 1.00 C ATOM 0 H LEU A 12 -7.004 -0.507 -2.825 1.00 1.00 H new ATOM 0 HA LEU A 12 -8.031 0.683 -5.161 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -9.110 1.181 -3.204 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -7.625 1.383 -2.296 1.00 1.00 H new ATOM 0 HG LEU A 12 -7.309 3.591 -3.337 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -9.170 4.768 -4.409 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -8.568 3.416 -5.397 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -10.087 3.244 -4.486 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -9.233 4.614 -1.980 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -10.042 3.029 -1.991 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -8.505 3.236 -1.120 1.00 1.00 H new ATOM 169 N PRO A 13 -6.431 2.223 -6.191 1.00 1.00 N ATOM 170 CA PRO A 13 -5.505 3.137 -6.833 1.00 1.00 C ATOM 171 C PRO A 13 -5.125 4.310 -5.922 1.00 1.00 C ATOM 172 O PRO A 13 -5.894 4.752 -5.063 1.00 1.00 O ATOM 173 CB PRO A 13 -6.206 3.614 -8.106 1.00 1.00 C ATOM 174 CG PRO A 13 -7.203 2.496 -8.428 1.00 1.00 C ATOM 175 CD PRO A 13 -7.544 1.898 -7.064 1.00 1.00 C ATOM 0 HA PRO A 13 -4.562 2.640 -7.060 1.00 1.00 H new ATOM 0 HB2 PRO A 13 -6.713 4.566 -7.949 1.00 1.00 H new ATOM 0 HB3 PRO A 13 -5.496 3.761 -8.920 1.00 1.00 H new ATOM 0 HG2 PRO A 13 -8.091 2.885 -8.926 1.00 1.00 H new ATOM 0 HG3 PRO A 13 -6.766 1.751 -9.092 1.00 1.00 H new ATOM 0 HD2 PRO A 13 -8.475 2.313 -6.679 1.00 1.00 H new ATOM 0 HD3 PRO A 13 -7.681 0.819 -7.135 1.00 1.00 H new ATOM 183 N ALA A 14 -3.921 4.834 -6.132 1.00 1.00 N ATOM 184 CA ALA A 14 -3.393 5.929 -5.334 1.00 1.00 C ATOM 185 C ALA A 14 -3.894 7.258 -5.894 1.00 1.00 C ATOM 186 O ALA A 14 -4.120 7.387 -7.097 1.00 1.00 O ATOM 187 CB ALA A 14 -1.860 5.884 -5.352 1.00 1.00 C ATOM 0 H ALA A 14 -3.286 4.509 -6.861 1.00 1.00 H new ATOM 0 HA ALA A 14 -3.735 5.831 -4.304 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -1.465 6.705 -4.754 1.00 1.00 H new ATOM 0 HB2 ALA A 14 -1.519 4.936 -4.937 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -1.505 5.979 -6.378 1.00 1.00 H new ATOM 193 N VAL A 15 -3.977 8.266 -5.031 1.00 1.00 N ATOM 194 CA VAL A 15 -4.305 9.643 -5.371 1.00 1.00 C ATOM 195 C VAL A 15 -3.258 10.476 -4.655 1.00 1.00 C ATOM 196 O VAL A 15 -2.881 10.178 -3.521 1.00 1.00 O ATOM 197 CB VAL A 15 -5.733 9.997 -4.924 1.00 1.00 C ATOM 198 CG1 VAL A 15 -6.036 11.504 -4.893 1.00 1.00 C ATOM 199 CG2 VAL A 15 -6.765 9.299 -5.821 1.00 1.00 C ATOM 0 H VAL A 15 -3.810 8.138 -4.033 1.00 1.00 H new ATOM 0 HA VAL A 15 -4.291 9.823 -6.446 1.00 1.00 H new ATOM 0 HB VAL A 15 -5.804 9.642 -3.896 1.00 1.00 H new ATOM 0 HG11 VAL A 15 -7.064 11.662 -4.567 1.00 1.00 H new ATOM 0 HG12 VAL A 15 -5.355 11.998 -4.199 1.00 1.00 H new ATOM 0 HG13 VAL A 15 -5.904 11.922 -5.891 1.00 1.00 H new ATOM 0 HG21 VAL A 15 -7.770 9.560 -5.491 1.00 1.00 H new ATOM 0 HG22 VAL A 15 -6.627 9.621 -6.853 1.00 1.00 H new ATOM 0 HG23 VAL A 15 -6.631 8.219 -5.757 1.00 1.00 H new ATOM 209 N GLN A 16 -2.794 11.507 -5.348 1.00 1.00 N ATOM 210 CA GLN A 16 -1.769 12.408 -4.842 1.00 1.00 C ATOM 211 C GLN A 16 -2.417 13.334 -3.815 1.00 1.00 C ATOM 212 O GLN A 16 -2.014 13.339 -2.657 1.00 1.00 O ATOM 213 CB GLN A 16 -1.066 13.175 -5.976 1.00 1.00 C ATOM 214 CG GLN A 16 -0.548 12.239 -7.090 1.00 1.00 C ATOM 215 CD GLN A 16 0.699 12.744 -7.823 1.00 1.00 C ATOM 216 OE1 GLN A 16 1.512 11.953 -8.289 1.00 1.00 O ATOM 217 NE2 GLN A 16 0.882 14.049 -7.982 1.00 1.00 N ATOM 0 H GLN A 16 -3.121 11.743 -6.285 1.00 1.00 H new ATOM 0 HA GLN A 16 -0.978 11.836 -4.357 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -1.760 13.897 -6.406 1.00 1.00 H new ATOM 0 HB3 GLN A 16 -0.231 13.741 -5.564 1.00 1.00 H new ATOM 0 HG2 GLN A 16 -0.327 11.265 -6.653 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -1.345 12.088 -7.818 1.00 1.00 H new ATOM 0 HE21 GLN A 16 0.207 14.709 -7.596 1.00 1.00 H new ATOM 0 HE22 GLN A 16 1.697 14.391 -8.491 1.00 1.00 H new ATOM 226 N GLY A 17 -3.439 14.075 -4.236 1.00 1.00 N ATOM 227 CA GLY A 17 -4.234 14.972 -3.412 1.00 1.00 C ATOM 228 C GLY A 17 -4.385 16.322 -4.107 1.00 1.00 C ATOM 229 O GLY A 17 -3.740 16.548 -5.134 1.00 1.00 O ATOM 0 H GLY A 17 -3.747 14.063 -5.208 1.00 1.00 H new ATOM 0 HA2 GLY A 17 -5.216 14.536 -3.229 1.00 1.00 H new ATOM 0 HA3 GLY A 17 -3.758 15.105 -2.441 1.00 1.00 H new ATOM 233 N PRO A 18 -5.227 17.227 -3.582 1.00 1.00 N ATOM 234 CA PRO A 18 -5.459 18.537 -4.181 1.00 1.00 C ATOM 235 C PRO A 18 -4.338 19.541 -3.870 1.00 1.00 C ATOM 236 O PRO A 18 -4.315 20.634 -4.446 1.00 1.00 O ATOM 237 CB PRO A 18 -6.802 18.991 -3.597 1.00 1.00 C ATOM 238 CG PRO A 18 -6.836 18.341 -2.214 1.00 1.00 C ATOM 239 CD PRO A 18 -6.086 17.024 -2.423 1.00 1.00 C ATOM 0 HA PRO A 18 -5.473 18.480 -5.269 1.00 1.00 H new ATOM 0 HB2 PRO A 18 -6.863 20.077 -3.530 1.00 1.00 H new ATOM 0 HB3 PRO A 18 -7.638 18.663 -4.214 1.00 1.00 H new ATOM 0 HG2 PRO A 18 -6.350 18.966 -1.464 1.00 1.00 H new ATOM 0 HG3 PRO A 18 -7.858 18.172 -1.874 1.00 1.00 H new ATOM 0 HD2 PRO A 18 -5.498 16.767 -1.542 1.00 1.00 H new ATOM 0 HD3 PRO A 18 -6.782 16.202 -2.593 1.00 1.00 H new ATOM 247 N CYS A 19 -3.441 19.229 -2.926 1.00 1.00 N ATOM 248 CA CYS A 19 -2.365 20.118 -2.510 1.00 1.00 C ATOM 249 C CYS A 19 -1.253 20.209 -3.549 1.00 1.00 C ATOM 250 O CYS A 19 -1.298 19.601 -4.613 1.00 1.00 O ATOM 251 CB CYS A 19 -1.858 19.739 -1.118 1.00 1.00 C ATOM 252 SG CYS A 19 -3.105 20.180 0.103 1.00 1.00 S ATOM 0 H CYS A 19 -3.448 18.339 -2.427 1.00 1.00 H new ATOM 0 HA CYS A 19 -2.772 21.127 -2.438 1.00 1.00 H new ATOM 0 HB2 CYS A 19 -1.648 18.670 -1.072 1.00 1.00 H new ATOM 0 HB3 CYS A 19 -0.923 20.257 -0.904 1.00 1.00 H new ATOM 257 N ARG A 20 -0.282 21.073 -3.249 1.00 1.00 N ATOM 258 CA ARG A 20 0.820 21.428 -4.143 1.00 1.00 C ATOM 259 C ARG A 20 2.195 21.190 -3.503 1.00 1.00 C ATOM 260 O ARG A 20 3.222 21.562 -4.062 1.00 1.00 O ATOM 261 CB ARG A 20 0.657 22.881 -4.602 1.00 1.00 C ATOM 262 CG ARG A 20 -0.438 23.136 -5.664 1.00 1.00 C ATOM 263 CD ARG A 20 -1.903 23.099 -5.187 1.00 1.00 C ATOM 264 NE ARG A 20 -2.152 24.005 -4.049 1.00 1.00 N ATOM 265 CZ ARG A 20 -3.260 24.055 -3.293 1.00 1.00 C ATOM 266 NH1 ARG A 20 -4.254 23.188 -3.459 1.00 1.00 N ATOM 267 NH2 ARG A 20 -3.367 24.986 -2.347 1.00 1.00 N ATOM 0 H ARG A 20 -0.240 21.558 -2.353 1.00 1.00 H new ATOM 0 HA ARG A 20 0.777 20.771 -5.012 1.00 1.00 H new ATOM 0 HB2 ARG A 20 0.438 23.495 -3.728 1.00 1.00 H new ATOM 0 HB3 ARG A 20 1.611 23.224 -5.002 1.00 1.00 H new ATOM 0 HG2 ARG A 20 -0.253 24.112 -6.112 1.00 1.00 H new ATOM 0 HG3 ARG A 20 -0.321 22.395 -6.455 1.00 1.00 H new ATOM 0 HD2 ARG A 20 -2.558 23.372 -6.014 1.00 1.00 H new ATOM 0 HD3 ARG A 20 -2.162 22.080 -4.899 1.00 1.00 H new ATOM 0 HE ARG A 20 -1.406 24.660 -3.813 1.00 1.00 H new ATOM 0 HH11 ARG A 20 -4.185 22.464 -4.174 1.00 1.00 H new ATOM 0 HH12 ARG A 20 -5.086 23.247 -2.872 1.00 1.00 H new ATOM 0 HH21 ARG A 20 -2.610 25.654 -2.201 1.00 1.00 H new ATOM 0 HH22 ARG A 20 -4.206 25.031 -1.768 1.00 1.00 H new ATOM 281 N GLY A 21 2.191 20.640 -2.297 1.00 1.00 N ATOM 282 CA GLY A 21 3.368 20.195 -1.567 1.00 1.00 C ATOM 283 C GLY A 21 3.472 18.720 -1.941 1.00 1.00 C ATOM 284 O GLY A 21 2.439 18.114 -2.229 1.00 1.00 O ATOM 0 H GLY A 21 1.327 20.485 -1.778 1.00 1.00 H new ATOM 0 HA2 GLY A 21 4.259 20.749 -1.863 1.00 1.00 H new ATOM 0 HA3 GLY A 21 3.250 20.331 -0.492 1.00 1.00 H new ATOM 288 N TRP A 22 4.657 18.115 -1.897 1.00 1.00 N ATOM 289 CA TRP A 22 4.866 16.761 -2.370 1.00 1.00 C ATOM 290 C TRP A 22 5.644 15.997 -1.309 1.00 1.00 C ATOM 291 O TRP A 22 6.749 16.375 -0.927 1.00 1.00 O ATOM 292 CB TRP A 22 5.588 16.819 -3.723 1.00 1.00 C ATOM 293 CG TRP A 22 4.916 17.664 -4.776 1.00 1.00 C ATOM 294 CD1 TRP A 22 5.521 18.672 -5.444 1.00 1.00 C ATOM 295 CD2 TRP A 22 3.523 17.666 -5.238 1.00 1.00 C ATOM 296 NE1 TRP A 22 4.612 19.298 -6.271 1.00 1.00 N ATOM 297 CE2 TRP A 22 3.361 18.731 -6.176 1.00 1.00 C ATOM 298 CE3 TRP A 22 2.364 16.915 -4.938 1.00 1.00 C ATOM 299 CZ2 TRP A 22 2.127 19.038 -6.770 1.00 1.00 C ATOM 300 CZ3 TRP A 22 1.118 17.212 -5.524 1.00 1.00 C ATOM 301 CH2 TRP A 22 0.998 18.271 -6.439 1.00 1.00 C ATOM 0 H TRP A 22 5.499 18.558 -1.529 1.00 1.00 H new ATOM 0 HA TRP A 22 3.926 16.234 -2.530 1.00 1.00 H new ATOM 0 HB2 TRP A 22 6.596 17.202 -3.562 1.00 1.00 H new ATOM 0 HB3 TRP A 22 5.690 15.804 -4.106 1.00 1.00 H new ATOM 0 HD1 TRP A 22 6.561 18.946 -5.345 1.00 1.00 H new ATOM 0 HE1 TRP A 22 4.839 20.085 -6.879 1.00 1.00 H new ATOM 0 HE3 TRP A 22 2.435 16.092 -4.242 1.00 1.00 H new ATOM 0 HZ2 TRP A 22 2.047 19.854 -7.473 1.00 1.00 H new ATOM 0 HZ3 TRP A 22 0.250 16.622 -5.268 1.00 1.00 H new ATOM 0 HH2 TRP A 22 0.041 18.495 -6.886 1.00 1.00 H new ATOM 312 N GLU A 23 5.015 14.939 -0.829 1.00 1.00 N ATOM 313 CA GLU A 23 5.392 14.054 0.257 1.00 1.00 C ATOM 314 C GLU A 23 5.514 12.638 -0.350 1.00 1.00 C ATOM 315 O GLU A 23 4.513 12.111 -0.833 1.00 1.00 O ATOM 316 CB GLU A 23 4.273 14.204 1.316 1.00 1.00 C ATOM 317 CG GLU A 23 4.303 13.226 2.485 1.00 1.00 C ATOM 318 CD GLU A 23 5.518 13.357 3.401 1.00 1.00 C ATOM 319 OE1 GLU A 23 6.599 12.900 2.979 1.00 1.00 O ATOM 320 OE2 GLU A 23 5.320 13.592 4.612 1.00 1.00 O ATOM 0 H GLU A 23 4.127 14.647 -1.238 1.00 1.00 H new ATOM 0 HA GLU A 23 6.345 14.275 0.739 1.00 1.00 H new ATOM 0 HB2 GLU A 23 4.318 15.216 1.718 1.00 1.00 H new ATOM 0 HB3 GLU A 23 3.312 14.103 0.812 1.00 1.00 H new ATOM 0 HG2 GLU A 23 3.401 13.366 3.080 1.00 1.00 H new ATOM 0 HG3 GLU A 23 4.271 12.210 2.091 1.00 1.00 H new ATOM 327 N PRO A 24 6.697 12.001 -0.420 1.00 1.00 N ATOM 328 CA PRO A 24 6.850 10.653 -0.971 1.00 1.00 C ATOM 329 C PRO A 24 6.197 9.615 -0.058 1.00 1.00 C ATOM 330 O PRO A 24 6.524 9.482 1.126 1.00 1.00 O ATOM 331 CB PRO A 24 8.360 10.437 -1.107 1.00 1.00 C ATOM 332 CG PRO A 24 8.958 11.360 -0.045 1.00 1.00 C ATOM 333 CD PRO A 24 7.990 12.540 -0.024 1.00 1.00 C ATOM 0 HA PRO A 24 6.355 10.543 -1.936 1.00 1.00 H new ATOM 0 HB2 PRO A 24 8.633 9.396 -0.932 1.00 1.00 H new ATOM 0 HB3 PRO A 24 8.713 10.695 -2.106 1.00 1.00 H new ATOM 0 HG2 PRO A 24 9.017 10.870 0.927 1.00 1.00 H new ATOM 0 HG3 PRO A 24 9.969 11.673 -0.306 1.00 1.00 H new ATOM 0 HD2 PRO A 24 7.940 12.987 0.969 1.00 1.00 H new ATOM 0 HD3 PRO A 24 8.314 13.323 -0.710 1.00 1.00 H new ATOM 341 N ARG A 25 5.281 8.831 -0.619 1.00 1.00 N ATOM 342 CA ARG A 25 4.646 7.704 0.059 1.00 1.00 C ATOM 343 C ARG A 25 4.738 6.473 -0.820 1.00 1.00 C ATOM 344 O ARG A 25 5.313 6.523 -1.905 1.00 1.00 O ATOM 345 CB ARG A 25 3.205 8.071 0.461 1.00 1.00 C ATOM 346 CG ARG A 25 3.158 9.065 1.630 1.00 1.00 C ATOM 347 CD ARG A 25 3.729 8.444 2.913 1.00 1.00 C ATOM 348 NE ARG A 25 3.647 9.372 4.049 1.00 1.00 N ATOM 349 CZ ARG A 25 4.555 10.317 4.339 1.00 1.00 C ATOM 350 NH1 ARG A 25 5.700 10.402 3.664 1.00 1.00 N ATOM 351 NH2 ARG A 25 4.290 11.194 5.301 1.00 1.00 N ATOM 0 H ARG A 25 4.953 8.963 -1.576 1.00 1.00 H new ATOM 0 HA ARG A 25 5.167 7.470 0.987 1.00 1.00 H new ATOM 0 HB2 ARG A 25 2.689 8.500 -0.398 1.00 1.00 H new ATOM 0 HB3 ARG A 25 2.666 7.165 0.736 1.00 1.00 H new ATOM 0 HG2 ARG A 25 3.725 9.960 1.373 1.00 1.00 H new ATOM 0 HG3 ARG A 25 2.128 9.379 1.802 1.00 1.00 H new ATOM 0 HD2 ARG A 25 3.183 7.530 3.149 1.00 1.00 H new ATOM 0 HD3 ARG A 25 4.769 8.161 2.749 1.00 1.00 H new ATOM 0 HE ARG A 25 2.838 9.292 4.665 1.00 1.00 H new ATOM 0 HH11 ARG A 25 5.899 9.742 2.912 1.00 1.00 H new ATOM 0 HH12 ARG A 25 6.378 11.127 3.899 1.00 1.00 H new ATOM 0 HH21 ARG A 25 3.406 11.143 5.808 1.00 1.00 H new ATOM 0 HH22 ARG A 25 4.970 11.918 5.533 1.00 1.00 H new ATOM 365 N TRP A 26 4.234 5.348 -0.329 1.00 1.00 N ATOM 366 CA TRP A 26 4.238 4.071 -1.023 1.00 1.00 C ATOM 367 C TRP A 26 2.795 3.625 -1.194 1.00 1.00 C ATOM 368 O TRP A 26 2.003 3.825 -0.280 1.00 1.00 O ATOM 369 CB TRP A 26 5.072 3.075 -0.206 1.00 1.00 C ATOM 370 CG TRP A 26 6.543 3.263 -0.369 1.00 1.00 C ATOM 371 CD1 TRP A 26 7.317 4.170 0.270 1.00 1.00 C ATOM 372 CD2 TRP A 26 7.409 2.604 -1.330 1.00 1.00 C ATOM 373 NE1 TRP A 26 8.601 4.117 -0.239 1.00 1.00 N ATOM 374 CE2 TRP A 26 8.704 3.193 -1.260 1.00 1.00 C ATOM 375 CE3 TRP A 26 7.204 1.585 -2.279 1.00 1.00 C ATOM 376 CZ2 TRP A 26 9.746 2.793 -2.110 1.00 1.00 C ATOM 377 CZ3 TRP A 26 8.208 1.254 -3.199 1.00 1.00 C ATOM 378 CH2 TRP A 26 9.488 1.815 -3.087 1.00 1.00 C ATOM 0 H TRP A 26 3.798 5.300 0.592 1.00 1.00 H new ATOM 0 HA TRP A 26 4.689 4.141 -2.013 1.00 1.00 H new ATOM 0 HB2 TRP A 26 4.815 3.175 0.848 1.00 1.00 H new ATOM 0 HB3 TRP A 26 4.807 2.060 -0.503 1.00 1.00 H new ATOM 0 HD1 TRP A 26 6.984 4.832 1.055 1.00 1.00 H new ATOM 0 HE1 TRP A 26 9.376 4.689 0.098 1.00 1.00 H new ATOM 0 HE3 TRP A 26 6.264 1.053 -2.298 1.00 1.00 H new ATOM 0 HZ2 TRP A 26 10.730 3.229 -2.016 1.00 1.00 H new ATOM 0 HZ3 TRP A 26 7.994 0.562 -4.000 1.00 1.00 H new ATOM 0 HH2 TRP A 26 10.277 1.496 -3.752 1.00 1.00 H new ATOM 389 N ALA A 27 2.448 3.034 -2.335 1.00 1.00 N ATOM 390 CA ALA A 27 1.134 2.451 -2.570 1.00 1.00 C ATOM 391 C ALA A 27 1.329 1.075 -3.184 1.00 1.00 C ATOM 392 O ALA A 27 2.286 0.856 -3.940 1.00 1.00 O ATOM 393 CB ALA A 27 0.272 3.329 -3.483 1.00 1.00 C ATOM 0 H ALA A 27 3.081 2.947 -3.130 1.00 1.00 H new ATOM 0 HA ALA A 27 0.604 2.374 -1.620 1.00 1.00 H new ATOM 0 HB1 ALA A 27 -0.699 2.856 -3.631 1.00 1.00 H new ATOM 0 HB2 ALA A 27 0.133 4.307 -3.022 1.00 1.00 H new ATOM 0 HB3 ALA A 27 0.768 3.449 -4.446 1.00 1.00 H new ATOM 399 N TYR A 28 0.426 0.158 -2.858 1.00 1.00 N ATOM 400 CA TYR A 28 0.387 -1.168 -3.449 1.00 1.00 C ATOM 401 C TYR A 28 -0.389 -1.078 -4.759 1.00 1.00 C ATOM 402 O TYR A 28 -1.317 -0.285 -4.898 1.00 1.00 O ATOM 403 CB TYR A 28 -0.277 -2.134 -2.464 1.00 1.00 C ATOM 404 CG TYR A 28 -0.375 -3.582 -2.922 1.00 1.00 C ATOM 405 CD1 TYR A 28 -1.372 -3.970 -3.838 1.00 1.00 C ATOM 406 CD2 TYR A 28 0.497 -4.558 -2.400 1.00 1.00 C ATOM 407 CE1 TYR A 28 -1.497 -5.309 -4.235 1.00 1.00 C ATOM 408 CE2 TYR A 28 0.391 -5.898 -2.813 1.00 1.00 C ATOM 409 CZ TYR A 28 -0.612 -6.280 -3.728 1.00 1.00 C ATOM 410 OH TYR A 28 -0.744 -7.577 -4.108 1.00 1.00 O ATOM 0 H TYR A 28 -0.307 0.319 -2.167 1.00 1.00 H new ATOM 0 HA TYR A 28 1.389 -1.541 -3.659 1.00 1.00 H new ATOM 0 HB2 TYR A 28 0.278 -2.106 -1.526 1.00 1.00 H new ATOM 0 HB3 TYR A 28 -1.282 -1.771 -2.250 1.00 1.00 H new ATOM 0 HD1 TYR A 28 -2.047 -3.229 -4.239 1.00 1.00 H new ATOM 0 HD2 TYR A 28 1.250 -4.276 -1.679 1.00 1.00 H new ATOM 0 HE1 TYR A 28 -2.272 -5.596 -4.930 1.00 1.00 H new ATOM 0 HE2 TYR A 28 1.079 -6.636 -2.429 1.00 1.00 H new ATOM 0 HH TYR A 28 -0.055 -8.118 -3.669 1.00 1.00 H new ATOM 420 N SER A 29 0.110 -1.715 -5.808 1.00 1.00 N ATOM 421 CA SER A 29 -0.567 -1.847 -7.083 1.00 1.00 C ATOM 422 C SER A 29 -0.834 -3.327 -7.357 1.00 1.00 C ATOM 423 O SER A 29 0.145 -4.043 -7.578 1.00 1.00 O ATOM 424 CB SER A 29 0.274 -1.093 -8.097 1.00 1.00 C ATOM 425 OG SER A 29 0.029 0.274 -7.813 1.00 1.00 O ATOM 0 H SER A 29 1.024 -2.167 -5.792 1.00 1.00 H new ATOM 0 HA SER A 29 -1.561 -1.400 -7.121 1.00 1.00 H new ATOM 0 HB2 SER A 29 1.332 -1.336 -7.995 1.00 1.00 H new ATOM 0 HB3 SER A 29 -0.014 -1.344 -9.118 1.00 1.00 H new ATOM 0 HG SER A 29 -0.385 0.701 -8.592 1.00 1.00 H new ATOM 431 N PRO A 30 -2.096 -3.793 -7.398 1.00 1.00 N ATOM 432 CA PRO A 30 -2.403 -5.180 -7.737 1.00 1.00 C ATOM 433 C PRO A 30 -2.067 -5.464 -9.203 1.00 1.00 C ATOM 434 O PRO A 30 -1.502 -6.509 -9.502 1.00 1.00 O ATOM 435 CB PRO A 30 -3.892 -5.368 -7.434 1.00 1.00 C ATOM 436 CG PRO A 30 -4.469 -3.960 -7.544 1.00 1.00 C ATOM 437 CD PRO A 30 -3.320 -3.046 -7.136 1.00 1.00 C ATOM 0 HA PRO A 30 -1.807 -5.885 -7.157 1.00 1.00 H new ATOM 0 HB2 PRO A 30 -4.361 -6.049 -8.144 1.00 1.00 H new ATOM 0 HB3 PRO A 30 -4.048 -5.787 -6.440 1.00 1.00 H new ATOM 0 HG2 PRO A 30 -4.805 -3.747 -8.559 1.00 1.00 H new ATOM 0 HG3 PRO A 30 -5.331 -3.831 -6.889 1.00 1.00 H new ATOM 0 HD2 PRO A 30 -3.339 -2.117 -7.706 1.00 1.00 H new ATOM 0 HD3 PRO A 30 -3.393 -2.775 -6.083 1.00 1.00 H new ATOM 445 N LEU A 31 -2.289 -4.492 -10.098 1.00 1.00 N ATOM 446 CA LEU A 31 -1.917 -4.558 -11.513 1.00 1.00 C ATOM 447 C LEU A 31 -0.409 -4.691 -11.731 1.00 1.00 C ATOM 448 O LEU A 31 0.029 -5.167 -12.771 1.00 1.00 O ATOM 449 CB LEU A 31 -2.456 -3.330 -12.258 1.00 1.00 C ATOM 450 CG LEU A 31 -3.939 -3.503 -12.634 1.00 1.00 C ATOM 451 CD1 LEU A 31 -4.575 -2.135 -12.843 1.00 1.00 C ATOM 452 CD2 LEU A 31 -4.070 -4.338 -13.915 1.00 1.00 C ATOM 0 H LEU A 31 -2.745 -3.615 -9.848 1.00 1.00 H new ATOM 0 HA LEU A 31 -2.371 -5.463 -11.916 1.00 1.00 H new ATOM 0 HB2 LEU A 31 -2.339 -2.444 -11.634 1.00 1.00 H new ATOM 0 HB3 LEU A 31 -1.868 -3.164 -13.161 1.00 1.00 H new ATOM 0 HG LEU A 31 -4.451 -4.022 -11.824 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -5.625 -2.259 -13.109 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -4.500 -1.554 -11.924 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -4.056 -1.611 -13.646 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -5.124 -4.452 -14.169 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -3.553 -3.835 -14.732 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -3.627 -5.321 -13.756 1.00 1.00 H new ATOM 464 N LEU A 32 0.398 -4.266 -10.757 1.00 1.00 N ATOM 465 CA LEU A 32 1.849 -4.438 -10.760 1.00 1.00 C ATOM 466 C LEU A 32 2.263 -5.578 -9.827 1.00 1.00 C ATOM 467 O LEU A 32 3.449 -5.897 -9.740 1.00 1.00 O ATOM 468 CB LEU A 32 2.485 -3.122 -10.297 1.00 1.00 C ATOM 469 CG LEU A 32 2.549 -2.053 -11.405 1.00 1.00 C ATOM 470 CD1 LEU A 32 2.875 -0.683 -10.796 1.00 1.00 C ATOM 471 CD2 LEU A 32 3.618 -2.384 -12.456 1.00 1.00 C ATOM 0 H LEU A 32 0.052 -3.783 -9.928 1.00 1.00 H new ATOM 0 HA LEU A 32 2.187 -4.692 -11.765 1.00 1.00 H new ATOM 0 HB2 LEU A 32 1.916 -2.728 -9.454 1.00 1.00 H new ATOM 0 HB3 LEU A 32 3.494 -3.321 -9.935 1.00 1.00 H new ATOM 0 HG LEU A 32 1.573 -2.035 -11.890 1.00 1.00 H new ATOM 0 HD11 LEU A 32 2.918 0.066 -11.587 1.00 1.00 H new ATOM 0 HD12 LEU A 32 2.100 -0.410 -10.079 1.00 1.00 H new ATOM 0 HD13 LEU A 32 3.838 -0.730 -10.288 1.00 1.00 H new ATOM 0 HD21 LEU A 32 3.631 -1.606 -13.219 1.00 1.00 H new ATOM 0 HD22 LEU A 32 4.595 -2.438 -11.976 1.00 1.00 H new ATOM 0 HD23 LEU A 32 3.388 -3.343 -12.920 1.00 1.00 H new ATOM 483 N GLN A 33 1.292 -6.156 -9.112 1.00 1.00 N ATOM 484 CA GLN A 33 1.400 -7.158 -8.068 1.00 1.00 C ATOM 485 C GLN A 33 2.527 -6.785 -7.098 1.00 1.00 C ATOM 486 O GLN A 33 3.254 -7.654 -6.613 1.00 1.00 O ATOM 487 CB GLN A 33 1.545 -8.545 -8.719 1.00 1.00 C ATOM 488 CG GLN A 33 1.185 -9.667 -7.733 1.00 1.00 C ATOM 489 CD GLN A 33 2.293 -10.709 -7.577 1.00 1.00 C ATOM 490 OE1 GLN A 33 2.854 -10.917 -6.501 1.00 1.00 O ATOM 491 NE2 GLN A 33 2.628 -11.416 -8.646 1.00 1.00 N ATOM 0 H GLN A 33 0.317 -5.902 -9.273 1.00 1.00 H new ATOM 0 HA GLN A 33 0.497 -7.197 -7.458 1.00 1.00 H new ATOM 0 HB2 GLN A 33 0.899 -8.607 -9.595 1.00 1.00 H new ATOM 0 HB3 GLN A 33 2.569 -8.680 -9.068 1.00 1.00 H new ATOM 0 HG2 GLN A 33 0.966 -9.230 -6.759 1.00 1.00 H new ATOM 0 HG3 GLN A 33 0.275 -10.162 -8.072 1.00 1.00 H new ATOM 0 HE21 GLN A 33 2.163 -11.244 -9.538 1.00 1.00 H new ATOM 0 HE22 GLN A 33 3.351 -12.133 -8.578 1.00 1.00 H new ATOM 500 N GLN A 34 2.713 -5.488 -6.823 1.00 1.00 N ATOM 501 CA GLN A 34 3.841 -5.014 -6.033 1.00 1.00 C ATOM 502 C GLN A 34 3.562 -3.584 -5.572 1.00 1.00 C ATOM 503 O GLN A 34 2.654 -2.923 -6.077 1.00 1.00 O ATOM 504 CB GLN A 34 5.060 -5.040 -6.976 1.00 1.00 C ATOM 505 CG GLN A 34 6.440 -5.087 -6.319 1.00 1.00 C ATOM 506 CD GLN A 34 7.581 -5.116 -7.345 1.00 1.00 C ATOM 507 OE1 GLN A 34 8.677 -4.641 -7.058 1.00 1.00 O ATOM 508 NE2 GLN A 34 7.389 -5.665 -8.535 1.00 1.00 N ATOM 0 H GLN A 34 2.088 -4.748 -7.142 1.00 1.00 H new ATOM 0 HA GLN A 34 4.013 -5.629 -5.150 1.00 1.00 H new ATOM 0 HB2 GLN A 34 4.965 -5.907 -7.629 1.00 1.00 H new ATOM 0 HB3 GLN A 34 5.016 -4.156 -7.612 1.00 1.00 H new ATOM 0 HG2 GLN A 34 6.560 -4.218 -5.672 1.00 1.00 H new ATOM 0 HG3 GLN A 34 6.506 -5.970 -5.683 1.00 1.00 H new ATOM 0 HE21 GLN A 34 6.479 -6.060 -8.774 1.00 1.00 H new ATOM 0 HE22 GLN A 34 8.151 -5.693 -9.213 1.00 1.00 H new ATOM 517 N CYS A 35 4.391 -3.065 -4.668 1.00 1.00 N ATOM 518 CA CYS A 35 4.287 -1.687 -4.212 1.00 1.00 C ATOM 519 C CYS A 35 5.281 -0.794 -4.934 1.00 1.00 C ATOM 520 O CYS A 35 6.418 -1.194 -5.198 1.00 1.00 O ATOM 521 CB CYS A 35 4.516 -1.591 -2.709 1.00 1.00 C ATOM 522 SG CYS A 35 3.295 -2.472 -1.721 1.00 1.00 S ATOM 0 H CYS A 35 5.151 -3.589 -4.234 1.00 1.00 H new ATOM 0 HA CYS A 35 3.277 -1.346 -4.440 1.00 1.00 H new ATOM 0 HB2 CYS A 35 5.506 -1.983 -2.477 1.00 1.00 H new ATOM 0 HB3 CYS A 35 4.513 -0.540 -2.418 1.00 1.00 H new ATOM 527 N HIS A 36 4.878 0.454 -5.162 1.00 1.00 N ATOM 528 CA HIS A 36 5.709 1.488 -5.780 1.00 1.00 C ATOM 529 C HIS A 36 5.626 2.787 -4.971 1.00 1.00 C ATOM 530 O HIS A 36 4.617 2.994 -4.292 1.00 1.00 O ATOM 531 CB HIS A 36 5.282 1.697 -7.247 1.00 1.00 C ATOM 532 CG HIS A 36 3.885 2.249 -7.436 1.00 1.00 C ATOM 533 ND1 HIS A 36 3.510 3.578 -7.299 1.00 1.00 N ATOM 534 CD2 HIS A 36 2.772 1.531 -7.781 1.00 1.00 C ATOM 535 CE1 HIS A 36 2.188 3.661 -7.537 1.00 1.00 C ATOM 536 NE2 HIS A 36 1.728 2.432 -7.839 1.00 1.00 N ATOM 0 H HIS A 36 3.944 0.783 -4.917 1.00 1.00 H new ATOM 0 HA HIS A 36 6.751 1.167 -5.779 1.00 1.00 H new ATOM 0 HB2 HIS A 36 5.991 2.374 -7.723 1.00 1.00 H new ATOM 0 HB3 HIS A 36 5.353 0.743 -7.769 1.00 1.00 H new ATOM 0 HD1 HIS A 36 4.127 4.354 -7.060 1.00 1.00 H new ATOM 0 HD2 HIS A 36 2.721 0.469 -7.970 1.00 1.00 H new ATOM 0 HE1 HIS A 36 1.595 4.563 -7.493 1.00 1.00 H new ATOM 0 HE2 HIS A 36 0.762 2.203 -8.073 1.00 1.00 H new ATOM 545 N PRO A 37 6.646 3.662 -5.016 1.00 1.00 N ATOM 546 CA PRO A 37 6.553 4.967 -4.381 1.00 1.00 C ATOM 547 C PRO A 37 5.580 5.833 -5.190 1.00 1.00 C ATOM 548 O PRO A 37 5.250 5.486 -6.332 1.00 1.00 O ATOM 549 CB PRO A 37 7.965 5.558 -4.374 1.00 1.00 C ATOM 550 CG PRO A 37 8.809 4.650 -5.274 1.00 1.00 C ATOM 551 CD PRO A 37 7.877 3.552 -5.782 1.00 1.00 C ATOM 0 HA PRO A 37 6.178 4.910 -3.359 1.00 1.00 H new ATOM 0 HB2 PRO A 37 7.961 6.582 -4.747 1.00 1.00 H new ATOM 0 HB3 PRO A 37 8.370 5.589 -3.362 1.00 1.00 H new ATOM 0 HG2 PRO A 37 9.233 5.214 -6.105 1.00 1.00 H new ATOM 0 HG3 PRO A 37 9.645 4.223 -4.719 1.00 1.00 H new ATOM 0 HD2 PRO A 37 7.682 3.672 -6.848 1.00 1.00 H new ATOM 0 HD3 PRO A 37 8.329 2.569 -5.650 1.00 1.00 H new ATOM 559 N PHE A 38 5.125 6.956 -4.644 1.00 1.00 N ATOM 560 CA PHE A 38 4.303 7.911 -5.369 1.00 1.00 C ATOM 561 C PHE A 38 4.428 9.265 -4.688 1.00 1.00 C ATOM 562 O PHE A 38 4.872 9.349 -3.538 1.00 1.00 O ATOM 563 CB PHE A 38 2.836 7.448 -5.474 1.00 1.00 C ATOM 564 CG PHE A 38 1.971 7.543 -4.227 1.00 1.00 C ATOM 565 CD1 PHE A 38 2.088 6.602 -3.187 1.00 1.00 C ATOM 566 CD2 PHE A 38 0.975 8.535 -4.149 1.00 1.00 C ATOM 567 CE1 PHE A 38 1.196 6.641 -2.098 1.00 1.00 C ATOM 568 CE2 PHE A 38 0.089 8.569 -3.062 1.00 1.00 C ATOM 569 CZ PHE A 38 0.190 7.616 -2.038 1.00 1.00 C ATOM 0 H PHE A 38 5.319 7.228 -3.680 1.00 1.00 H new ATOM 0 HA PHE A 38 4.658 7.989 -6.396 1.00 1.00 H new ATOM 0 HB2 PHE A 38 2.356 8.032 -6.260 1.00 1.00 H new ATOM 0 HB3 PHE A 38 2.836 6.409 -5.803 1.00 1.00 H new ATOM 0 HD1 PHE A 38 2.862 5.850 -3.224 1.00 1.00 H new ATOM 0 HD2 PHE A 38 0.893 9.275 -4.931 1.00 1.00 H new ATOM 0 HE1 PHE A 38 1.287 5.915 -1.304 1.00 1.00 H new ATOM 0 HE2 PHE A 38 -0.674 9.332 -3.013 1.00 1.00 H new ATOM 0 HZ PHE A 38 -0.502 7.633 -1.209 1.00 1.00 H new ATOM 579 N VAL A 39 4.063 10.315 -5.414 1.00 1.00 N ATOM 580 CA VAL A 39 4.000 11.658 -4.882 1.00 1.00 C ATOM 581 C VAL A 39 2.616 11.787 -4.260 1.00 1.00 C ATOM 582 O VAL A 39 1.605 11.701 -4.953 1.00 1.00 O ATOM 583 CB VAL A 39 4.270 12.665 -6.018 1.00 1.00 C ATOM 584 CG1 VAL A 39 3.860 14.088 -5.635 1.00 1.00 C ATOM 585 CG2 VAL A 39 5.763 12.647 -6.388 1.00 1.00 C ATOM 0 H VAL A 39 3.801 10.250 -6.398 1.00 1.00 H new ATOM 0 HA VAL A 39 4.753 11.866 -4.122 1.00 1.00 H new ATOM 0 HB VAL A 39 3.666 12.361 -6.873 1.00 1.00 H new ATOM 0 HG11 VAL A 39 4.068 14.763 -6.465 1.00 1.00 H new ATOM 0 HG12 VAL A 39 2.794 14.111 -5.408 1.00 1.00 H new ATOM 0 HG13 VAL A 39 4.425 14.406 -4.759 1.00 1.00 H new ATOM 0 HG21 VAL A 39 5.947 13.360 -7.191 1.00 1.00 H new ATOM 0 HG22 VAL A 39 6.357 12.920 -5.516 1.00 1.00 H new ATOM 0 HG23 VAL A 39 6.044 11.647 -6.719 1.00 1.00 H new ATOM 595 N TYR A 40 2.571 11.931 -2.944 1.00 1.00 N ATOM 596 CA TYR A 40 1.370 12.205 -2.182 1.00 1.00 C ATOM 597 C TYR A 40 1.437 13.705 -1.848 1.00 1.00 C ATOM 598 O TYR A 40 2.515 14.301 -1.900 1.00 1.00 O ATOM 599 CB TYR A 40 1.345 11.235 -0.992 1.00 1.00 C ATOM 600 CG TYR A 40 0.408 11.603 0.121 1.00 1.00 C ATOM 601 CD1 TYR A 40 -0.975 11.700 -0.114 1.00 1.00 C ATOM 602 CD2 TYR A 40 0.939 11.899 1.385 1.00 1.00 C ATOM 603 CE1 TYR A 40 -1.819 12.166 0.904 1.00 1.00 C ATOM 604 CE2 TYR A 40 0.094 12.307 2.421 1.00 1.00 C ATOM 605 CZ TYR A 40 -1.290 12.472 2.177 1.00 1.00 C ATOM 606 OH TYR A 40 -2.092 12.981 3.142 1.00 1.00 O ATOM 0 H TYR A 40 3.403 11.857 -2.359 1.00 1.00 H new ATOM 0 HA TYR A 40 0.424 12.035 -2.697 1.00 1.00 H new ATOM 0 HB2 TYR A 40 1.075 10.245 -1.358 1.00 1.00 H new ATOM 0 HB3 TYR A 40 2.353 11.160 -0.585 1.00 1.00 H new ATOM 0 HD1 TYR A 40 -1.384 11.417 -1.073 1.00 1.00 H new ATOM 0 HD2 TYR A 40 2.001 11.812 1.558 1.00 1.00 H new ATOM 0 HE1 TYR A 40 -2.875 12.291 0.714 1.00 1.00 H new ATOM 0 HE2 TYR A 40 0.496 12.496 3.405 1.00 1.00 H new ATOM 0 HH TYR A 40 -2.770 13.558 2.733 1.00 1.00 H new ATOM 616 N GLY A 41 0.315 14.349 -1.531 1.00 1.00 N ATOM 617 CA GLY A 41 0.262 15.795 -1.337 1.00 1.00 C ATOM 618 C GLY A 41 0.222 16.265 0.115 1.00 1.00 C ATOM 619 O GLY A 41 0.114 17.466 0.352 1.00 1.00 O ATOM 0 H GLY A 41 -0.583 13.882 -1.402 1.00 1.00 H new ATOM 0 HA2 GLY A 41 1.131 16.240 -1.820 1.00 1.00 H new ATOM 0 HA3 GLY A 41 -0.620 16.180 -1.849 1.00 1.00 H new ATOM 623 N GLY A 42 0.263 15.351 1.088 1.00 1.00 N ATOM 624 CA GLY A 42 0.268 15.660 2.520 1.00 1.00 C ATOM 625 C GLY A 42 -1.079 16.118 3.090 1.00 1.00 C ATOM 626 O GLY A 42 -1.222 16.226 4.303 1.00 1.00 O ATOM 0 H GLY A 42 0.294 14.350 0.896 1.00 1.00 H new ATOM 0 HA2 GLY A 42 0.594 14.775 3.066 1.00 1.00 H new ATOM 0 HA3 GLY A 42 1.007 16.439 2.705 1.00 1.00 H new ATOM 630 N CYS A 43 -2.056 16.356 2.224 1.00 1.00 N ATOM 631 CA CYS A 43 -3.451 16.674 2.481 1.00 1.00 C ATOM 632 C CYS A 43 -4.296 15.566 1.839 1.00 1.00 C ATOM 633 O CYS A 43 -3.740 14.504 1.543 1.00 1.00 O ATOM 634 CB CYS A 43 -3.775 18.110 2.087 1.00 1.00 C ATOM 635 SG CYS A 43 -4.072 18.426 0.340 1.00 1.00 S ATOM 0 H CYS A 43 -1.869 16.328 1.222 1.00 1.00 H new ATOM 0 HA CYS A 43 -3.695 16.672 3.543 1.00 1.00 H new ATOM 0 HB2 CYS A 43 -4.658 18.424 2.644 1.00 1.00 H new ATOM 0 HB3 CYS A 43 -2.951 18.745 2.412 1.00 1.00 H new ATOM 640 N GLU A 44 -5.621 15.707 1.806 1.00 1.00 N ATOM 641 CA GLU A 44 -6.597 14.713 1.353 1.00 1.00 C ATOM 642 C GLU A 44 -6.067 13.837 0.205 1.00 1.00 C ATOM 643 O GLU A 44 -5.519 14.329 -0.782 1.00 1.00 O ATOM 644 CB GLU A 44 -7.885 15.394 0.868 1.00 1.00 C ATOM 645 CG GLU A 44 -8.504 16.353 1.889 1.00 1.00 C ATOM 646 CD GLU A 44 -7.885 17.754 1.792 1.00 1.00 C ATOM 647 OE1 GLU A 44 -8.230 18.497 0.848 1.00 1.00 O ATOM 648 OE2 GLU A 44 -6.993 18.027 2.626 1.00 1.00 O ATOM 0 H GLU A 44 -6.070 16.570 2.113 1.00 1.00 H new ATOM 0 HA GLU A 44 -6.794 14.079 2.217 1.00 1.00 H new ATOM 0 HB2 GLU A 44 -7.670 15.944 -0.048 1.00 1.00 H new ATOM 0 HB3 GLU A 44 -8.617 14.627 0.615 1.00 1.00 H new ATOM 0 HG2 GLU A 44 -9.580 16.417 1.724 1.00 1.00 H new ATOM 0 HG3 GLU A 44 -8.359 15.959 2.895 1.00 1.00 H new ATOM 655 N GLY A 45 -6.268 12.527 0.320 1.00 1.00 N ATOM 656 CA GLY A 45 -5.781 11.490 -0.576 1.00 1.00 C ATOM 657 C GLY A 45 -6.464 10.184 -0.169 1.00 1.00 C ATOM 658 O GLY A 45 -7.303 10.198 0.739 1.00 1.00 O ATOM 0 H GLY A 45 -6.811 12.140 1.092 1.00 1.00 H new ATOM 0 HA2 GLY A 45 -6.011 11.738 -1.612 1.00 1.00 H new ATOM 0 HA3 GLY A 45 -4.697 11.396 -0.503 1.00 1.00 H new ATOM 662 N ASN A 46 -6.102 9.050 -0.780 1.00 1.00 N ATOM 663 CA ASN A 46 -6.779 7.792 -0.450 1.00 1.00 C ATOM 664 C ASN A 46 -5.989 7.078 0.641 1.00 1.00 C ATOM 665 O ASN A 46 -4.879 7.463 1.012 1.00 1.00 O ATOM 666 CB ASN A 46 -6.943 6.813 -1.635 1.00 1.00 C ATOM 667 CG ASN A 46 -7.637 7.369 -2.872 1.00 1.00 C ATOM 668 OD1 ASN A 46 -8.108 8.497 -2.889 1.00 1.00 O ATOM 669 ND2 ASN A 46 -7.734 6.588 -3.932 1.00 1.00 N ATOM 0 H ASN A 46 -5.368 8.977 -1.484 1.00 1.00 H new ATOM 0 HA ASN A 46 -7.783 8.072 -0.133 1.00 1.00 H new ATOM 0 HB2 ASN A 46 -5.954 6.458 -1.926 1.00 1.00 H new ATOM 0 HB3 ASN A 46 -7.504 5.945 -1.288 1.00 1.00 H new ATOM 0 HD21 ASN A 46 -8.204 6.925 -4.772 1.00 1.00 H new ATOM 0 HD22 ASN A 46 -7.339 5.648 -3.911 1.00 1.00 H new ATOM 676 N GLY A 47 -6.561 5.971 1.103 1.00 1.00 N ATOM 677 CA GLY A 47 -6.047 5.190 2.219 1.00 1.00 C ATOM 678 C GLY A 47 -4.899 4.273 1.814 1.00 1.00 C ATOM 679 O GLY A 47 -4.244 3.709 2.687 1.00 1.00 O ATOM 0 H GLY A 47 -7.415 5.584 0.701 1.00 1.00 H new ATOM 0 HA2 GLY A 47 -5.708 5.865 3.004 1.00 1.00 H new ATOM 0 HA3 GLY A 47 -6.854 4.591 2.641 1.00 1.00 H new ATOM 683 N ASN A 48 -4.646 4.107 0.509 1.00 1.00 N ATOM 684 CA ASN A 48 -3.513 3.344 0.004 1.00 1.00 C ATOM 685 C ASN A 48 -2.267 4.206 0.165 1.00 1.00 C ATOM 686 O ASN A 48 -1.775 4.812 -0.791 1.00 1.00 O ATOM 687 CB ASN A 48 -3.732 2.923 -1.454 1.00 1.00 C ATOM 688 CG ASN A 48 -2.672 1.911 -1.919 1.00 1.00 C ATOM 689 OD1 ASN A 48 -1.665 1.653 -1.265 1.00 1.00 O ATOM 690 ND2 ASN A 48 -2.869 1.283 -3.055 1.00 1.00 N ATOM 0 H ASN A 48 -5.231 4.504 -0.226 1.00 1.00 H new ATOM 0 HA ASN A 48 -3.396 2.419 0.569 1.00 1.00 H new ATOM 0 HB2 ASN A 48 -4.725 2.486 -1.561 1.00 1.00 H new ATOM 0 HB3 ASN A 48 -3.701 3.804 -2.096 1.00 1.00 H new ATOM 0 HD21 ASN A 48 -2.191 0.594 -3.381 1.00 1.00 H new ATOM 0 HD22 ASN A 48 -3.700 1.484 -3.612 1.00 1.00 H new ATOM 697 N ASN A 49 -1.818 4.347 1.410 1.00 1.00 N ATOM 698 CA ASN A 49 -0.723 5.215 1.772 1.00 1.00 C ATOM 699 C ASN A 49 0.115 4.441 2.777 1.00 1.00 C ATOM 700 O ASN A 49 -0.280 4.222 3.925 1.00 1.00 O ATOM 701 CB ASN A 49 -1.327 6.500 2.368 1.00 1.00 C ATOM 702 CG ASN A 49 -0.307 7.611 2.567 1.00 1.00 C ATOM 703 OD1 ASN A 49 0.723 7.435 3.212 1.00 1.00 O ATOM 704 ND2 ASN A 49 -0.584 8.787 2.024 1.00 1.00 N ATOM 0 H ASN A 49 -2.219 3.847 2.204 1.00 1.00 H new ATOM 0 HA ASN A 49 -0.092 5.506 0.932 1.00 1.00 H new ATOM 0 HB2 ASN A 49 -2.120 6.858 1.712 1.00 1.00 H new ATOM 0 HB3 ASN A 49 -1.789 6.265 3.327 1.00 1.00 H new ATOM 0 HD21 ASN A 49 0.064 9.567 2.138 1.00 1.00 H new ATOM 0 HD22 ASN A 49 -1.445 8.913 1.492 1.00 1.00 H new ATOM 711 N PHE A 50 1.326 4.095 2.361 1.00 1.00 N ATOM 712 CA PHE A 50 2.276 3.318 3.119 1.00 1.00 C ATOM 713 C PHE A 50 3.477 4.197 3.360 1.00 1.00 C ATOM 714 O PHE A 50 3.798 5.133 2.622 1.00 1.00 O ATOM 715 CB PHE A 50 2.597 1.978 2.444 1.00 1.00 C ATOM 716 CG PHE A 50 1.390 1.055 2.486 1.00 1.00 C ATOM 717 CD1 PHE A 50 1.129 0.300 3.648 1.00 1.00 C ATOM 718 CD2 PHE A 50 0.449 1.058 1.439 1.00 1.00 C ATOM 719 CE1 PHE A 50 -0.075 -0.415 3.770 1.00 1.00 C ATOM 720 CE2 PHE A 50 -0.743 0.320 1.556 1.00 1.00 C ATOM 721 CZ PHE A 50 -1.017 -0.404 2.727 1.00 1.00 C ATOM 0 H PHE A 50 1.681 4.364 1.444 1.00 1.00 H new ATOM 0 HA PHE A 50 1.861 3.021 4.082 1.00 1.00 H new ATOM 0 HB2 PHE A 50 2.896 2.148 1.410 1.00 1.00 H new ATOM 0 HB3 PHE A 50 3.441 1.505 2.946 1.00 1.00 H new ATOM 0 HD1 PHE A 50 1.856 0.271 4.446 1.00 1.00 H new ATOM 0 HD2 PHE A 50 0.643 1.629 0.543 1.00 1.00 H new ATOM 0 HE1 PHE A 50 -0.277 -0.976 4.670 1.00 1.00 H new ATOM 0 HE2 PHE A 50 -1.451 0.310 0.741 1.00 1.00 H new ATOM 0 HZ PHE A 50 -1.945 -0.948 2.826 1.00 1.00 H new ATOM 731 N HIS A 51 4.200 3.802 4.391 1.00 1.00 N ATOM 732 CA HIS A 51 5.319 4.542 4.934 1.00 1.00 C ATOM 733 C HIS A 51 6.633 4.091 4.328 1.00 1.00 C ATOM 734 O HIS A 51 7.634 4.792 4.416 1.00 1.00 O ATOM 735 CB HIS A 51 5.328 4.242 6.439 1.00 1.00 C ATOM 736 CG HIS A 51 3.933 4.187 7.045 1.00 1.00 C ATOM 737 ND1 HIS A 51 3.321 3.035 7.517 1.00 1.00 N ATOM 738 CD2 HIS A 51 2.963 5.145 6.887 1.00 1.00 C ATOM 739 CE1 HIS A 51 2.001 3.293 7.635 1.00 1.00 C ATOM 740 NE2 HIS A 51 1.761 4.567 7.258 1.00 1.00 N ATOM 0 H HIS A 51 4.017 2.930 4.888 1.00 1.00 H new ATOM 0 HA HIS A 51 5.214 5.605 4.716 1.00 1.00 H new ATOM 0 HB2 HIS A 51 5.830 3.290 6.611 1.00 1.00 H new ATOM 0 HB3 HIS A 51 5.911 5.007 6.952 1.00 1.00 H new ATOM 0 HD2 HIS A 51 3.110 6.157 6.539 1.00 1.00 H new ATOM 0 HE1 HIS A 51 1.255 2.591 7.977 1.00 1.00 H new ATOM 0 HE2 HIS A 51 0.850 5.025 7.248 1.00 1.00 H new ATOM 749 N SER A 52 6.613 2.928 3.700 1.00 1.00 N ATOM 750 CA SER A 52 7.803 2.292 3.183 1.00 1.00 C ATOM 751 C SER A 52 7.400 1.175 2.239 1.00 1.00 C ATOM 752 O SER A 52 6.258 0.707 2.230 1.00 1.00 O ATOM 753 CB SER A 52 8.623 1.732 4.365 1.00 1.00 C ATOM 754 OG SER A 52 7.765 1.166 5.341 1.00 1.00 O ATOM 0 H SER A 52 5.758 2.396 3.535 1.00 1.00 H new ATOM 0 HA SER A 52 8.412 3.011 2.636 1.00 1.00 H new ATOM 0 HB2 SER A 52 9.322 0.977 4.005 1.00 1.00 H new ATOM 0 HB3 SER A 52 9.217 2.529 4.813 1.00 1.00 H new ATOM 0 HG SER A 52 8.268 0.527 5.888 1.00 1.00 H new ATOM 760 N ARG A 53 8.381 0.733 1.458 1.00 1.00 N ATOM 761 CA ARG A 53 8.260 -0.419 0.579 1.00 1.00 C ATOM 762 C ARG A 53 7.942 -1.647 1.429 1.00 1.00 C ATOM 763 O ARG A 53 7.024 -2.393 1.112 1.00 1.00 O ATOM 764 CB ARG A 53 9.574 -0.556 -0.184 1.00 1.00 C ATOM 765 CG ARG A 53 9.597 -1.785 -1.081 1.00 1.00 C ATOM 766 CD ARG A 53 8.570 -1.807 -2.213 1.00 1.00 C ATOM 767 NE ARG A 53 8.572 -3.145 -2.803 1.00 1.00 N ATOM 768 CZ ARG A 53 8.846 -3.527 -4.051 1.00 1.00 C ATOM 769 NH1 ARG A 53 8.821 -2.678 -5.070 1.00 1.00 N ATOM 770 NH2 ARG A 53 9.129 -4.800 -4.265 1.00 1.00 N ATOM 0 H ARG A 53 9.299 1.176 1.420 1.00 1.00 H new ATOM 0 HA ARG A 53 7.453 -0.307 -0.145 1.00 1.00 H new ATOM 0 HB2 ARG A 53 9.734 0.336 -0.790 1.00 1.00 H new ATOM 0 HB3 ARG A 53 10.399 -0.612 0.526 1.00 1.00 H new ATOM 0 HG2 ARG A 53 10.592 -1.873 -1.518 1.00 1.00 H new ATOM 0 HG3 ARG A 53 9.442 -2.667 -0.460 1.00 1.00 H new ATOM 0 HD2 ARG A 53 7.579 -1.560 -1.832 1.00 1.00 H new ATOM 0 HD3 ARG A 53 8.818 -1.059 -2.966 1.00 1.00 H new ATOM 0 HE ARG A 53 8.327 -3.901 -2.163 1.00 1.00 H new ATOM 0 HH11 ARG A 53 8.587 -1.698 -4.912 1.00 1.00 H new ATOM 0 HH12 ARG A 53 9.036 -3.005 -6.012 1.00 1.00 H new ATOM 0 HH21 ARG A 53 9.134 -5.459 -3.487 1.00 1.00 H new ATOM 0 HH22 ARG A 53 9.343 -5.123 -5.208 1.00 1.00 H new ATOM 784 N GLU A 54 8.716 -1.803 2.500 1.00 1.00 N ATOM 785 CA GLU A 54 8.587 -2.797 3.548 1.00 1.00 C ATOM 786 C GLU A 54 7.163 -2.875 4.063 1.00 1.00 C ATOM 787 O GLU A 54 6.495 -3.871 3.806 1.00 1.00 O ATOM 788 CB GLU A 54 9.625 -2.408 4.618 1.00 1.00 C ATOM 789 CG GLU A 54 9.450 -2.916 6.063 1.00 1.00 C ATOM 790 CD GLU A 54 8.619 -1.935 6.909 1.00 1.00 C ATOM 791 OE1 GLU A 54 8.765 -0.705 6.692 1.00 1.00 O ATOM 792 OE2 GLU A 54 7.731 -2.395 7.649 1.00 1.00 O ATOM 0 H GLU A 54 9.511 -1.186 2.665 1.00 1.00 H new ATOM 0 HA GLU A 54 8.788 -3.808 3.193 1.00 1.00 H new ATOM 0 HB2 GLU A 54 10.599 -2.749 4.267 1.00 1.00 H new ATOM 0 HB3 GLU A 54 9.663 -1.319 4.656 1.00 1.00 H new ATOM 0 HG2 GLU A 54 8.962 -3.891 6.051 1.00 1.00 H new ATOM 0 HG3 GLU A 54 10.429 -3.055 6.522 1.00 1.00 H new ATOM 799 N SER A 55 6.693 -1.810 4.706 1.00 1.00 N ATOM 800 CA SER A 55 5.380 -1.835 5.355 1.00 1.00 C ATOM 801 C SER A 55 4.255 -2.171 4.380 1.00 1.00 C ATOM 802 O SER A 55 3.275 -2.792 4.768 1.00 1.00 O ATOM 803 CB SER A 55 5.099 -0.581 6.202 1.00 1.00 C ATOM 804 OG SER A 55 5.168 0.654 5.497 1.00 1.00 O ATOM 0 H SER A 55 7.194 -0.926 4.793 1.00 1.00 H new ATOM 0 HA SER A 55 5.411 -2.657 6.070 1.00 1.00 H new ATOM 0 HB2 SER A 55 4.106 -0.675 6.643 1.00 1.00 H new ATOM 0 HB3 SER A 55 5.812 -0.551 7.026 1.00 1.00 H new ATOM 0 HG SER A 55 6.089 0.810 5.200 1.00 1.00 H new ATOM 810 N CYS A 56 4.375 -1.749 3.125 1.00 1.00 N ATOM 811 CA CYS A 56 3.411 -2.025 2.078 1.00 1.00 C ATOM 812 C CYS A 56 3.370 -3.499 1.686 1.00 1.00 C ATOM 813 O CYS A 56 2.308 -4.128 1.673 1.00 1.00 O ATOM 814 CB CYS A 56 3.833 -1.158 0.884 1.00 1.00 C ATOM 815 SG CYS A 56 2.643 -1.024 -0.456 1.00 1.00 S ATOM 0 H CYS A 56 5.167 -1.192 2.805 1.00 1.00 H new ATOM 0 HA CYS A 56 2.404 -1.792 2.423 1.00 1.00 H new ATOM 0 HB2 CYS A 56 4.053 -0.155 1.249 1.00 1.00 H new ATOM 0 HB3 CYS A 56 4.762 -1.560 0.479 1.00 1.00 H new ATOM 820 N GLU A 57 4.533 -4.048 1.340 1.00 1.00 N ATOM 821 CA GLU A 57 4.652 -5.451 0.968 1.00 1.00 C ATOM 822 C GLU A 57 4.314 -6.355 2.149 1.00 1.00 C ATOM 823 O GLU A 57 3.862 -7.486 1.947 1.00 1.00 O ATOM 824 CB GLU A 57 6.012 -5.763 0.336 1.00 1.00 C ATOM 825 CG GLU A 57 6.118 -5.074 -1.032 1.00 1.00 C ATOM 826 CD GLU A 57 7.134 -5.750 -1.944 1.00 1.00 C ATOM 827 OE1 GLU A 57 8.355 -5.644 -1.702 1.00 1.00 O ATOM 828 OE2 GLU A 57 6.720 -6.297 -2.988 1.00 1.00 O ATOM 0 H GLU A 57 5.413 -3.534 1.311 1.00 1.00 H new ATOM 0 HA GLU A 57 3.917 -5.661 0.191 1.00 1.00 H new ATOM 0 HB2 GLU A 57 6.814 -5.421 0.989 1.00 1.00 H new ATOM 0 HB3 GLU A 57 6.132 -6.840 0.222 1.00 1.00 H new ATOM 0 HG2 GLU A 57 5.141 -5.078 -1.515 1.00 1.00 H new ATOM 0 HG3 GLU A 57 6.399 -4.030 -0.890 1.00 1.00 H new ATOM 835 N ASP A 58 4.626 -5.925 3.372 1.00 1.00 N ATOM 836 CA ASP A 58 4.216 -6.670 4.545 1.00 1.00 C ATOM 837 C ASP A 58 2.732 -6.442 4.851 1.00 1.00 C ATOM 838 O ASP A 58 2.122 -7.334 5.432 1.00 1.00 O ATOM 839 CB ASP A 58 5.090 -6.362 5.760 1.00 1.00 C ATOM 840 CG ASP A 58 4.950 -7.526 6.737 1.00 1.00 C ATOM 841 OD1 ASP A 58 5.496 -8.599 6.379 1.00 1.00 O ATOM 842 OD2 ASP A 58 4.320 -7.401 7.803 1.00 1.00 O ATOM 0 H ASP A 58 5.155 -5.075 3.567 1.00 1.00 H new ATOM 0 HA ASP A 58 4.355 -7.727 4.319 1.00 1.00 H new ATOM 0 HB2 ASP A 58 6.131 -6.236 5.461 1.00 1.00 H new ATOM 0 HB3 ASP A 58 4.778 -5.429 6.229 1.00 1.00 H new ATOM 847 N ALA A 59 2.105 -5.329 4.432 1.00 1.00 N ATOM 848 CA ALA A 59 0.668 -5.174 4.617 1.00 1.00 C ATOM 849 C ALA A 59 -0.070 -6.192 3.751 1.00 1.00 C ATOM 850 O ALA A 59 -0.696 -7.102 4.300 1.00 1.00 O ATOM 851 CB ALA A 59 0.210 -3.741 4.330 1.00 1.00 C ATOM 0 H ALA A 59 2.567 -4.544 3.973 1.00 1.00 H new ATOM 0 HA ALA A 59 0.426 -5.367 5.662 1.00 1.00 H new ATOM 0 HB1 ALA A 59 -0.867 -3.667 4.479 1.00 1.00 H new ATOM 0 HB2 ALA A 59 0.718 -3.054 5.007 1.00 1.00 H new ATOM 0 HB3 ALA A 59 0.452 -3.481 3.300 1.00 1.00 H new ATOM 857 N CYS A 60 0.040 -6.073 2.421 1.00 1.00 N ATOM 858 CA CYS A 60 -0.728 -6.907 1.496 1.00 1.00 C ATOM 859 C CYS A 60 0.137 -7.985 0.838 1.00 1.00 C ATOM 860 O CYS A 60 0.880 -7.687 -0.102 1.00 1.00 O ATOM 861 CB CYS A 60 -1.485 -6.047 0.484 1.00 1.00 C ATOM 862 SG CYS A 60 -2.999 -5.393 1.230 1.00 1.00 S ATOM 0 H CYS A 60 0.658 -5.403 1.963 1.00 1.00 H new ATOM 0 HA CYS A 60 -1.477 -7.447 2.075 1.00 1.00 H new ATOM 0 HB2 CYS A 60 -0.852 -5.226 0.148 1.00 1.00 H new ATOM 0 HB3 CYS A 60 -1.731 -6.640 -0.397 1.00 1.00 H new