USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 365 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 LYS NZ :NH3+ -113:sc= 0.874 (180deg=-0.239) USER MOD Set 1.2: A 53 THR OG1 : rot 92:sc= 1.45 USER MOD Set 2.1: A 15 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 16 ASN : amide:sc= -2.47! C(o=-2.5!,f=-2.9!) USER MOD Single : A 18 GLN : amide:sc= -4.11! C(o=-4.1!,f=-6!) USER MOD Single : A 19 THR OG1 : rot 74:sc= 1 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot -16:sc= 0.783 USER MOD Single : A 29 GLN : amide:sc= -2.9! C(o=-2.9!,f=-3.6!) USER MOD Single : A 30 LYS NZ :NH3+ -157:sc= 0.878 (180deg=0.324) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0.0152 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0361) USER MOD Single : A 43 MET CE :methyl 174:sc= -0.323 (180deg=-0.531) USER MOD Single : A 45 GLN : amide:sc= 0 K(o=0,f=-0.83) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= 0 K(o=0,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 179 N SER A 15 -7.133 -10.350 0.009 1.00 0.00 N ATOM 180 CA SER A 15 -8.380 -10.234 0.756 1.00 0.00 C ATOM 181 C SER A 15 -8.255 -9.192 1.863 1.00 0.00 C ATOM 182 O SER A 15 -7.158 -8.732 2.176 1.00 0.00 O ATOM 183 CB SER A 15 -8.768 -11.587 1.355 1.00 0.00 C ATOM 184 OG SER A 15 -10.151 -11.631 1.662 1.00 0.00 O ATOM 0 HA SER A 15 -9.160 -9.913 0.065 1.00 0.00 H new ATOM 0 HB2 SER A 15 -8.523 -12.383 0.652 1.00 0.00 H new ATOM 0 HB3 SER A 15 -8.186 -11.769 2.258 1.00 0.00 H new ATOM 0 HG SER A 15 -10.374 -12.506 2.042 1.00 0.00 H new ATOM 190 N ASN A 16 -9.389 -8.824 2.452 1.00 0.00 N ATOM 191 CA ASN A 16 -9.407 -7.836 3.524 1.00 0.00 C ATOM 192 C ASN A 16 -8.430 -8.216 4.632 1.00 0.00 C ATOM 193 O ASN A 16 -7.432 -7.532 4.855 1.00 0.00 O ATOM 194 CB ASN A 16 -10.820 -7.702 4.097 1.00 0.00 C ATOM 195 CG ASN A 16 -11.499 -9.045 4.279 1.00 0.00 C ATOM 196 OD1 ASN A 16 -11.988 -9.641 3.319 1.00 0.00 O ATOM 197 ND2 ASN A 16 -11.534 -9.528 5.516 1.00 0.00 N ATOM 0 H ASN A 16 -10.306 -9.195 2.205 1.00 0.00 H new ATOM 0 HA ASN A 16 -9.098 -6.878 3.107 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -10.773 -7.189 5.057 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -11.421 -7.081 3.433 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -11.979 -10.427 5.700 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -11.116 -9.000 6.282 1.00 0.00 H new ATOM 204 N ASP A 17 -8.725 -9.312 5.322 1.00 0.00 N ATOM 205 CA ASP A 17 -7.872 -9.786 6.406 1.00 0.00 C ATOM 206 C ASP A 17 -6.453 -10.040 5.909 1.00 0.00 C ATOM 207 O ASP A 17 -5.480 -9.689 6.576 1.00 0.00 O ATOM 208 CB ASP A 17 -8.449 -11.064 7.016 1.00 0.00 C ATOM 209 CG ASP A 17 -8.862 -12.073 5.963 1.00 0.00 C ATOM 210 OD1 ASP A 17 -9.797 -11.775 5.190 1.00 0.00 O ATOM 211 OD2 ASP A 17 -8.251 -13.160 5.911 1.00 0.00 O ATOM 0 H ASP A 17 -9.548 -9.889 5.150 1.00 0.00 H new ATOM 0 HA ASP A 17 -7.836 -9.012 7.172 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.708 -11.515 7.676 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -9.312 -10.812 7.632 1.00 0.00 H new ATOM 216 N GLN A 18 -6.343 -10.653 4.735 1.00 0.00 N ATOM 217 CA GLN A 18 -5.042 -10.956 4.151 1.00 0.00 C ATOM 218 C GLN A 18 -4.170 -9.707 4.088 1.00 0.00 C ATOM 219 O GLN A 18 -3.036 -9.703 4.569 1.00 0.00 O ATOM 220 CB GLN A 18 -5.214 -11.544 2.749 1.00 0.00 C ATOM 221 CG GLN A 18 -5.484 -13.039 2.745 1.00 0.00 C ATOM 222 CD GLN A 18 -5.669 -13.596 1.347 1.00 0.00 C ATOM 223 OE1 GLN A 18 -5.747 -12.846 0.373 1.00 0.00 O ATOM 224 NE2 GLN A 18 -5.739 -14.917 1.240 1.00 0.00 N ATOM 0 H GLN A 18 -7.139 -10.949 4.170 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.548 -11.690 4.787 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -6.037 -11.033 2.248 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -4.314 -11.344 2.167 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.656 -13.555 3.231 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -6.377 -13.244 3.335 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -5.670 -15.501 2.074 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -5.862 -15.349 0.324 1.00 0.00 H new ATOM 233 N THR A 19 -4.705 -8.646 3.491 1.00 0.00 N ATOM 234 CA THR A 19 -3.975 -7.391 3.364 1.00 0.00 C ATOM 235 C THR A 19 -3.581 -6.843 4.731 1.00 0.00 C ATOM 236 O THR A 19 -2.425 -6.483 4.955 1.00 0.00 O ATOM 237 CB THR A 19 -4.807 -6.330 2.619 1.00 0.00 C ATOM 238 OG1 THR A 19 -5.244 -6.847 1.357 1.00 0.00 O ATOM 239 CG2 THR A 19 -3.996 -5.062 2.400 1.00 0.00 C ATOM 0 H THR A 19 -5.642 -8.631 3.088 1.00 0.00 H new ATOM 0 HA THR A 19 -3.075 -7.606 2.789 1.00 0.00 H new ATOM 0 HB THR A 19 -5.675 -6.086 3.231 1.00 0.00 H new ATOM 0 HG1 THR A 19 -5.962 -7.498 1.501 1.00 0.00 H new ATOM 0 HG21 THR A 19 -4.604 -4.328 1.872 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.690 -4.655 3.364 1.00 0.00 H new ATOM 0 HG23 THR A 19 -3.111 -5.294 1.807 1.00 0.00 H new ATOM 247 N ILE A 20 -4.547 -6.784 5.641 1.00 0.00 N ATOM 248 CA ILE A 20 -4.299 -6.282 6.986 1.00 0.00 C ATOM 249 C ILE A 20 -3.018 -6.872 7.566 1.00 0.00 C ATOM 250 O ILE A 20 -2.080 -6.145 7.891 1.00 0.00 O ATOM 251 CB ILE A 20 -5.472 -6.602 7.932 1.00 0.00 C ATOM 252 CG1 ILE A 20 -6.750 -5.915 7.445 1.00 0.00 C ATOM 253 CG2 ILE A 20 -5.141 -6.169 9.352 1.00 0.00 C ATOM 254 CD1 ILE A 20 -8.007 -6.448 8.094 1.00 0.00 C ATOM 0 H ILE A 20 -5.509 -7.078 5.471 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.193 -5.200 6.904 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.637 -7.679 7.930 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -6.675 -4.845 7.641 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.829 -6.036 6.365 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -5.980 -6.402 10.008 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -4.253 -6.699 9.696 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.953 -5.095 9.371 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -8.873 -5.915 7.701 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -8.106 -7.512 7.877 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -7.950 -6.302 9.173 1.00 0.00 H new ATOM 266 N GLU A 21 -2.986 -8.195 7.690 1.00 0.00 N ATOM 267 CA GLU A 21 -1.819 -8.883 8.230 1.00 0.00 C ATOM 268 C GLU A 21 -0.600 -8.670 7.336 1.00 0.00 C ATOM 269 O GLU A 21 0.479 -8.317 7.813 1.00 0.00 O ATOM 270 CB GLU A 21 -2.103 -10.379 8.375 1.00 0.00 C ATOM 271 CG GLU A 21 -2.710 -10.757 9.716 1.00 0.00 C ATOM 272 CD GLU A 21 -1.661 -11.092 10.758 1.00 0.00 C ATOM 273 OE1 GLU A 21 -0.792 -11.943 10.472 1.00 0.00 O ATOM 274 OE2 GLU A 21 -1.708 -10.504 11.858 1.00 0.00 O ATOM 0 H GLU A 21 -3.754 -8.811 7.424 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.605 -8.464 9.213 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -2.779 -10.691 7.579 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.173 -10.932 8.238 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -3.325 -9.933 10.077 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.371 -11.614 9.583 1.00 0.00 H new ATOM 281 N LEU A 22 -0.781 -8.886 6.038 1.00 0.00 N ATOM 282 CA LEU A 22 0.303 -8.718 5.077 1.00 0.00 C ATOM 283 C LEU A 22 1.099 -7.451 5.369 1.00 0.00 C ATOM 284 O LEU A 22 2.310 -7.403 5.153 1.00 0.00 O ATOM 285 CB LEU A 22 -0.255 -8.667 3.653 1.00 0.00 C ATOM 286 CG LEU A 22 -0.508 -10.017 2.982 1.00 0.00 C ATOM 287 CD1 LEU A 22 -1.334 -9.839 1.718 1.00 0.00 C ATOM 288 CD2 LEU A 22 0.809 -10.712 2.668 1.00 0.00 C ATOM 0 H LEU A 22 -1.668 -9.178 5.627 1.00 0.00 H new ATOM 0 HA LEU A 22 0.972 -9.574 5.168 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.193 -8.112 3.672 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.439 -8.100 3.033 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.071 -10.644 3.673 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.504 -10.811 1.254 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.292 -9.385 1.970 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.799 -9.193 1.022 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.609 -11.671 2.191 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.398 -10.088 1.996 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.364 -10.875 3.592 1.00 0.00 H new ATOM 300 N GLU A 23 0.411 -6.427 5.864 1.00 0.00 N ATOM 301 CA GLU A 23 1.055 -5.159 6.187 1.00 0.00 C ATOM 302 C GLU A 23 1.653 -5.195 7.591 1.00 0.00 C ATOM 303 O GLU A 23 2.846 -4.951 7.777 1.00 0.00 O ATOM 304 CB GLU A 23 0.052 -4.009 6.078 1.00 0.00 C ATOM 305 CG GLU A 23 -0.599 -3.897 4.710 1.00 0.00 C ATOM 306 CD GLU A 23 -0.979 -2.472 4.359 1.00 0.00 C ATOM 307 OE1 GLU A 23 -1.247 -1.684 5.291 1.00 0.00 O ATOM 308 OE2 GLU A 23 -1.009 -2.144 3.155 1.00 0.00 O ATOM 0 H GLU A 23 -0.592 -6.451 6.050 1.00 0.00 H new ATOM 0 HA GLU A 23 1.861 -4.998 5.471 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.725 -4.143 6.831 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.560 -3.072 6.307 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.085 -4.283 3.954 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.490 -4.524 4.684 1.00 0.00 H new ATOM 315 N LYS A 24 0.816 -5.501 8.576 1.00 0.00 N ATOM 316 CA LYS A 24 1.260 -5.570 9.964 1.00 0.00 C ATOM 317 C LYS A 24 2.592 -6.304 10.073 1.00 0.00 C ATOM 318 O LYS A 24 3.335 -6.124 11.038 1.00 0.00 O ATOM 319 CB LYS A 24 0.207 -6.273 10.823 1.00 0.00 C ATOM 320 CG LYS A 24 -1.115 -5.528 10.896 1.00 0.00 C ATOM 321 CD LYS A 24 -2.159 -6.319 11.666 1.00 0.00 C ATOM 322 CE LYS A 24 -3.151 -5.401 12.364 1.00 0.00 C ATOM 323 NZ LYS A 24 -3.901 -6.109 13.438 1.00 0.00 N ATOM 0 H LYS A 24 -0.174 -5.705 8.439 1.00 0.00 H new ATOM 0 HA LYS A 24 1.396 -4.551 10.327 1.00 0.00 H new ATOM 0 HB2 LYS A 24 0.030 -7.271 10.422 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.599 -6.400 11.832 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.963 -4.561 11.376 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.478 -5.330 9.888 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.692 -6.981 10.983 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.666 -6.952 12.404 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.620 -4.551 12.792 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.854 -5.002 11.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.567 -5.449 13.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.428 -6.905 13.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.233 -6.467 14.150 1.00 0.00 H new ATOM 337 N LYS A 25 2.891 -7.130 9.076 1.00 0.00 N ATOM 338 CA LYS A 25 4.135 -7.890 9.058 1.00 0.00 C ATOM 339 C LYS A 25 5.280 -7.046 8.506 1.00 0.00 C ATOM 340 O LYS A 25 6.276 -6.809 9.190 1.00 0.00 O ATOM 341 CB LYS A 25 3.971 -9.158 8.217 1.00 0.00 C ATOM 342 CG LYS A 25 5.147 -10.113 8.320 1.00 0.00 C ATOM 343 CD LYS A 25 5.262 -10.708 9.714 1.00 0.00 C ATOM 344 CE LYS A 25 6.100 -11.977 9.711 1.00 0.00 C ATOM 345 NZ LYS A 25 5.905 -12.773 10.955 1.00 0.00 N ATOM 0 H LYS A 25 2.288 -7.290 8.269 1.00 0.00 H new ATOM 0 HA LYS A 25 4.375 -8.171 10.084 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.065 -9.676 8.530 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.833 -8.876 7.173 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.031 -10.914 7.590 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.068 -9.586 8.071 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.710 -9.977 10.387 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.267 -10.929 10.100 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.836 -12.585 8.846 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.153 -11.716 9.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.493 -13.630 10.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.181 -12.202 11.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.904 -13.044 11.041 1.00 0.00 H new ATOM 359 N PHE A 26 5.130 -6.593 7.265 1.00 0.00 N ATOM 360 CA PHE A 26 6.151 -5.774 6.622 1.00 0.00 C ATOM 361 C PHE A 26 6.647 -4.682 7.565 1.00 0.00 C ATOM 362 O PHE A 26 7.781 -4.219 7.452 1.00 0.00 O ATOM 363 CB PHE A 26 5.598 -5.145 5.341 1.00 0.00 C ATOM 364 CG PHE A 26 6.383 -3.955 4.871 1.00 0.00 C ATOM 365 CD1 PHE A 26 6.133 -2.694 5.389 1.00 0.00 C ATOM 366 CD2 PHE A 26 7.372 -4.096 3.911 1.00 0.00 C ATOM 367 CE1 PHE A 26 6.854 -1.597 4.957 1.00 0.00 C ATOM 368 CE2 PHE A 26 8.097 -3.002 3.475 1.00 0.00 C ATOM 369 CZ PHE A 26 7.837 -1.751 4.000 1.00 0.00 C ATOM 0 H PHE A 26 4.312 -6.779 6.685 1.00 0.00 H new ATOM 0 HA PHE A 26 6.992 -6.419 6.368 1.00 0.00 H new ATOM 0 HB2 PHE A 26 5.586 -5.897 4.552 1.00 0.00 H new ATOM 0 HB3 PHE A 26 4.564 -4.844 5.510 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.366 -2.567 6.139 1.00 0.00 H new ATOM 0 HD2 PHE A 26 7.579 -5.072 3.498 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.649 -0.620 5.368 1.00 0.00 H new ATOM 0 HE2 PHE A 26 8.865 -3.125 2.726 1.00 0.00 H new ATOM 0 HZ PHE A 26 8.402 -0.895 3.662 1.00 0.00 H new ATOM 379 N GLU A 27 5.787 -4.276 8.495 1.00 0.00 N ATOM 380 CA GLU A 27 6.138 -3.238 9.456 1.00 0.00 C ATOM 381 C GLU A 27 7.272 -3.699 10.367 1.00 0.00 C ATOM 382 O GLU A 27 8.271 -3.000 10.537 1.00 0.00 O ATOM 383 CB GLU A 27 4.917 -2.857 10.297 1.00 0.00 C ATOM 384 CG GLU A 27 3.693 -2.504 9.468 1.00 0.00 C ATOM 385 CD GLU A 27 3.642 -1.034 9.100 1.00 0.00 C ATOM 386 OE1 GLU A 27 4.439 -0.611 8.236 1.00 0.00 O ATOM 387 OE2 GLU A 27 2.806 -0.307 9.676 1.00 0.00 O ATOM 0 H GLU A 27 4.844 -4.650 8.602 1.00 0.00 H new ATOM 0 HA GLU A 27 6.475 -2.364 8.900 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.670 -3.686 10.960 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.173 -2.008 10.931 1.00 0.00 H new ATOM 0 HG2 GLU A 27 3.691 -3.103 8.557 1.00 0.00 H new ATOM 0 HG3 GLU A 27 2.794 -2.767 10.025 1.00 0.00 H new ATOM 394 N THR A 28 7.109 -4.883 10.951 1.00 0.00 N ATOM 395 CA THR A 28 8.117 -5.438 11.846 1.00 0.00 C ATOM 396 C THR A 28 9.347 -5.896 11.071 1.00 0.00 C ATOM 397 O THR A 28 10.455 -5.918 11.606 1.00 0.00 O ATOM 398 CB THR A 28 7.559 -6.627 12.651 1.00 0.00 C ATOM 399 OG1 THR A 28 7.054 -7.628 11.760 1.00 0.00 O ATOM 400 CG2 THR A 28 6.453 -6.173 13.591 1.00 0.00 C ATOM 0 H THR A 28 6.289 -5.475 10.820 1.00 0.00 H new ATOM 0 HA THR A 28 8.401 -4.643 12.536 1.00 0.00 H new ATOM 0 HB THR A 28 8.370 -7.047 13.246 1.00 0.00 H new ATOM 0 HG1 THR A 28 6.939 -7.243 10.866 1.00 0.00 H new ATOM 0 HG21 THR A 28 6.075 -7.030 14.148 1.00 0.00 H new ATOM 0 HG22 THR A 28 6.848 -5.433 14.287 1.00 0.00 H new ATOM 0 HG23 THR A 28 5.642 -5.730 13.012 1.00 0.00 H new ATOM 408 N GLN A 29 9.145 -6.260 9.809 1.00 0.00 N ATOM 409 CA GLN A 29 10.239 -6.717 8.961 1.00 0.00 C ATOM 410 C GLN A 29 9.915 -6.496 7.487 1.00 0.00 C ATOM 411 O GLN A 29 8.996 -7.108 6.943 1.00 0.00 O ATOM 412 CB GLN A 29 10.525 -8.198 9.216 1.00 0.00 C ATOM 413 CG GLN A 29 11.980 -8.582 9.003 1.00 0.00 C ATOM 414 CD GLN A 29 12.159 -10.062 8.727 1.00 0.00 C ATOM 415 OE1 GLN A 29 11.433 -10.898 9.266 1.00 0.00 O ATOM 416 NE2 GLN A 29 13.129 -10.394 7.883 1.00 0.00 N ATOM 0 H GLN A 29 8.234 -6.247 9.351 1.00 0.00 H new ATOM 0 HA GLN A 29 11.126 -6.134 9.210 1.00 0.00 H new ATOM 0 HB2 GLN A 29 10.239 -8.444 10.239 1.00 0.00 H new ATOM 0 HB3 GLN A 29 9.899 -8.799 8.557 1.00 0.00 H new ATOM 0 HG2 GLN A 29 12.384 -8.009 8.168 1.00 0.00 H new ATOM 0 HG3 GLN A 29 12.557 -8.309 9.886 1.00 0.00 H new ATOM 0 HE21 GLN A 29 13.707 -9.668 7.459 1.00 0.00 H new ATOM 0 HE22 GLN A 29 13.296 -11.375 7.659 1.00 0.00 H new ATOM 425 N LYS A 30 10.676 -5.616 6.845 1.00 0.00 N ATOM 426 CA LYS A 30 10.472 -5.313 5.433 1.00 0.00 C ATOM 427 C LYS A 30 10.587 -6.575 4.584 1.00 0.00 C ATOM 428 O LYS A 30 9.952 -6.689 3.536 1.00 0.00 O ATOM 429 CB LYS A 30 11.490 -4.273 4.961 1.00 0.00 C ATOM 430 CG LYS A 30 11.507 -3.011 5.807 1.00 0.00 C ATOM 431 CD LYS A 30 10.276 -2.156 5.559 1.00 0.00 C ATOM 432 CE LYS A 30 10.005 -1.217 6.724 1.00 0.00 C ATOM 433 NZ LYS A 30 9.537 -1.953 7.932 1.00 0.00 N ATOM 0 H LYS A 30 11.440 -5.100 7.280 1.00 0.00 H new ATOM 0 HA LYS A 30 9.467 -4.908 5.315 1.00 0.00 H new ATOM 0 HB2 LYS A 30 12.484 -4.720 4.970 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.270 -4.005 3.928 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.558 -3.280 6.862 1.00 0.00 H new ATOM 0 HG3 LYS A 30 12.404 -2.433 5.582 1.00 0.00 H new ATOM 0 HD2 LYS A 30 10.413 -1.575 4.647 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.411 -2.800 5.400 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.913 -0.665 6.964 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.254 -0.483 6.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 9.005 -1.306 8.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 8.921 -2.739 7.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.357 -2.328 8.449 1.00 0.00 H new ATOM 447 N TYR A 31 11.400 -7.519 5.044 1.00 0.00 N ATOM 448 CA TYR A 31 11.599 -8.772 4.325 1.00 0.00 C ATOM 449 C TYR A 31 11.245 -9.967 5.206 1.00 0.00 C ATOM 450 O TYR A 31 10.951 -9.814 6.392 1.00 0.00 O ATOM 451 CB TYR A 31 13.049 -8.887 3.850 1.00 0.00 C ATOM 452 CG TYR A 31 13.289 -8.276 2.488 1.00 0.00 C ATOM 453 CD1 TYR A 31 12.958 -6.951 2.231 1.00 0.00 C ATOM 454 CD2 TYR A 31 13.850 -9.023 1.459 1.00 0.00 C ATOM 455 CE1 TYR A 31 13.176 -6.389 0.988 1.00 0.00 C ATOM 456 CE2 TYR A 31 14.072 -8.468 0.214 1.00 0.00 C ATOM 457 CZ TYR A 31 13.733 -7.151 -0.017 1.00 0.00 C ATOM 458 OH TYR A 31 13.953 -6.594 -1.256 1.00 0.00 O ATOM 0 H TYR A 31 11.932 -7.441 5.911 1.00 0.00 H new ATOM 0 HA TYR A 31 10.938 -8.773 3.458 1.00 0.00 H new ATOM 0 HB2 TYR A 31 13.700 -8.402 4.577 1.00 0.00 H new ATOM 0 HB3 TYR A 31 13.331 -9.939 3.822 1.00 0.00 H new ATOM 0 HD1 TYR A 31 12.523 -6.351 3.016 1.00 0.00 H new ATOM 0 HD2 TYR A 31 14.117 -10.054 1.636 1.00 0.00 H new ATOM 0 HE1 TYR A 31 12.911 -5.358 0.804 1.00 0.00 H new ATOM 0 HE2 TYR A 31 14.509 -9.062 -0.575 1.00 0.00 H new ATOM 0 HH TYR A 31 14.352 -7.264 -1.850 1.00 0.00 H new ATOM 468 N LEU A 32 11.274 -11.157 4.616 1.00 0.00 N ATOM 469 CA LEU A 32 10.957 -12.380 5.345 1.00 0.00 C ATOM 470 C LEU A 32 11.673 -13.580 4.733 1.00 0.00 C ATOM 471 O LEU A 32 11.519 -13.869 3.547 1.00 0.00 O ATOM 472 CB LEU A 32 9.446 -12.620 5.345 1.00 0.00 C ATOM 473 CG LEU A 32 8.594 -11.527 5.992 1.00 0.00 C ATOM 474 CD1 LEU A 32 7.155 -11.616 5.508 1.00 0.00 C ATOM 475 CD2 LEU A 32 8.655 -11.631 7.509 1.00 0.00 C ATOM 0 H LEU A 32 11.514 -11.301 3.635 1.00 0.00 H new ATOM 0 HA LEU A 32 11.300 -12.260 6.373 1.00 0.00 H new ATOM 0 HB2 LEU A 32 9.118 -12.746 4.313 1.00 0.00 H new ATOM 0 HB3 LEU A 32 9.247 -13.560 5.859 1.00 0.00 H new ATOM 0 HG LEU A 32 8.996 -10.558 5.698 1.00 0.00 H new ATOM 0 HD11 LEU A 32 6.564 -10.831 5.979 1.00 0.00 H new ATOM 0 HD12 LEU A 32 7.127 -11.492 4.425 1.00 0.00 H new ATOM 0 HD13 LEU A 32 6.742 -12.589 5.772 1.00 0.00 H new ATOM 0 HD21 LEU A 32 8.043 -10.846 7.952 1.00 0.00 H new ATOM 0 HD22 LEU A 32 8.279 -12.605 7.822 1.00 0.00 H new ATOM 0 HD23 LEU A 32 9.687 -11.517 7.840 1.00 0.00 H new ATOM 487 N SER A 33 12.456 -14.276 5.552 1.00 0.00 N ATOM 488 CA SER A 33 13.198 -15.444 5.091 1.00 0.00 C ATOM 489 C SER A 33 12.248 -16.526 4.586 1.00 0.00 C ATOM 490 O SER A 33 11.086 -16.604 4.986 1.00 0.00 O ATOM 491 CB SER A 33 14.067 -16.000 6.220 1.00 0.00 C ATOM 492 OG SER A 33 14.659 -14.954 6.971 1.00 0.00 O ATOM 0 H SER A 33 12.593 -14.051 6.538 1.00 0.00 H new ATOM 0 HA SER A 33 13.840 -15.134 4.266 1.00 0.00 H new ATOM 0 HB2 SER A 33 13.461 -16.625 6.876 1.00 0.00 H new ATOM 0 HB3 SER A 33 14.846 -16.638 5.803 1.00 0.00 H new ATOM 0 HG SER A 33 15.208 -15.336 7.687 1.00 0.00 H new ATOM 498 N PRO A 34 12.753 -17.381 3.684 1.00 0.00 N ATOM 499 CA PRO A 34 11.967 -18.474 3.104 1.00 0.00 C ATOM 500 C PRO A 34 11.221 -19.277 4.163 1.00 0.00 C ATOM 501 O PRO A 34 10.046 -19.612 4.009 1.00 0.00 O ATOM 502 CB PRO A 34 13.024 -19.345 2.419 1.00 0.00 C ATOM 503 CG PRO A 34 14.141 -18.410 2.107 1.00 0.00 C ATOM 504 CD PRO A 34 14.129 -17.346 3.161 1.00 0.00 C ATOM 0 HA PRO A 34 11.194 -18.107 2.429 1.00 0.00 H new ATOM 0 HB2 PRO A 34 13.355 -20.153 3.072 1.00 0.00 H new ATOM 0 HB3 PRO A 34 12.630 -19.807 1.514 1.00 0.00 H new ATOM 0 HG2 PRO A 34 15.095 -18.937 2.102 1.00 0.00 H new ATOM 0 HG3 PRO A 34 14.013 -17.973 1.117 1.00 0.00 H new ATOM 0 HD2 PRO A 34 14.859 -17.551 3.944 1.00 0.00 H new ATOM 0 HD3 PRO A 34 14.374 -16.369 2.745 1.00 0.00 H new ATOM 512 N PRO A 35 11.916 -19.594 5.266 1.00 0.00 N ATOM 513 CA PRO A 35 11.337 -20.361 6.373 1.00 0.00 C ATOM 514 C PRO A 35 9.975 -19.825 6.800 1.00 0.00 C ATOM 515 O PRO A 35 9.055 -20.594 7.078 1.00 0.00 O ATOM 516 CB PRO A 35 12.359 -20.183 7.499 1.00 0.00 C ATOM 517 CG PRO A 35 13.649 -19.922 6.802 1.00 0.00 C ATOM 518 CD PRO A 35 13.320 -19.228 5.516 1.00 0.00 C ATOM 0 HA PRO A 35 11.159 -21.401 6.100 1.00 0.00 H new ATOM 0 HB2 PRO A 35 12.087 -19.354 8.153 1.00 0.00 H new ATOM 0 HB3 PRO A 35 12.420 -21.075 8.123 1.00 0.00 H new ATOM 0 HG2 PRO A 35 14.302 -19.303 7.418 1.00 0.00 H new ATOM 0 HG3 PRO A 35 14.180 -20.855 6.612 1.00 0.00 H new ATOM 0 HD2 PRO A 35 13.442 -18.148 5.602 1.00 0.00 H new ATOM 0 HD3 PRO A 35 13.970 -19.559 4.706 1.00 0.00 H new ATOM 526 N GLU A 36 9.853 -18.502 6.849 1.00 0.00 N ATOM 527 CA GLU A 36 8.602 -17.865 7.243 1.00 0.00 C ATOM 528 C GLU A 36 7.670 -17.709 6.045 1.00 0.00 C ATOM 529 O GLU A 36 6.609 -18.329 5.986 1.00 0.00 O ATOM 530 CB GLU A 36 8.877 -16.497 7.871 1.00 0.00 C ATOM 531 CG GLU A 36 10.027 -16.502 8.864 1.00 0.00 C ATOM 532 CD GLU A 36 9.573 -16.798 10.280 1.00 0.00 C ATOM 533 OE1 GLU A 36 8.472 -16.347 10.657 1.00 0.00 O ATOM 534 OE2 GLU A 36 10.321 -17.481 11.012 1.00 0.00 O ATOM 0 H GLU A 36 10.605 -17.851 6.621 1.00 0.00 H new ATOM 0 HA GLU A 36 8.115 -18.504 7.979 1.00 0.00 H new ATOM 0 HB2 GLU A 36 9.095 -15.781 7.079 1.00 0.00 H new ATOM 0 HB3 GLU A 36 7.975 -16.150 8.375 1.00 0.00 H new ATOM 0 HG2 GLU A 36 10.762 -17.247 8.559 1.00 0.00 H new ATOM 0 HG3 GLU A 36 10.526 -15.533 8.841 1.00 0.00 H new ATOM 541 N ARG A 37 8.076 -16.876 5.092 1.00 0.00 N ATOM 542 CA ARG A 37 7.277 -16.637 3.896 1.00 0.00 C ATOM 543 C ARG A 37 6.526 -17.899 3.482 1.00 0.00 C ATOM 544 O ARG A 37 5.384 -17.835 3.028 1.00 0.00 O ATOM 545 CB ARG A 37 8.169 -16.162 2.747 1.00 0.00 C ATOM 546 CG ARG A 37 7.412 -15.434 1.649 1.00 0.00 C ATOM 547 CD ARG A 37 8.195 -15.423 0.345 1.00 0.00 C ATOM 548 NE ARG A 37 8.410 -16.770 -0.176 1.00 0.00 N ATOM 549 CZ ARG A 37 9.085 -17.028 -1.290 1.00 0.00 C ATOM 550 NH1 ARG A 37 9.608 -16.036 -1.997 1.00 0.00 N ATOM 551 NH2 ARG A 37 9.238 -18.281 -1.700 1.00 0.00 N ATOM 0 H ARG A 37 8.953 -16.356 5.125 1.00 0.00 H new ATOM 0 HA ARG A 37 6.548 -15.860 4.127 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.939 -15.501 3.145 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.680 -17.023 2.315 1.00 0.00 H new ATOM 0 HG2 ARG A 37 6.447 -15.915 1.491 1.00 0.00 H new ATOM 0 HG3 ARG A 37 7.210 -14.410 1.962 1.00 0.00 H new ATOM 0 HD2 ARG A 37 7.658 -14.830 -0.395 1.00 0.00 H new ATOM 0 HD3 ARG A 37 9.158 -14.938 0.505 1.00 0.00 H new ATOM 0 HE ARG A 37 8.020 -17.556 0.344 1.00 0.00 H new ATOM 0 HH11 ARG A 37 9.492 -15.072 -1.686 1.00 0.00 H new ATOM 0 HH12 ARG A 37 10.126 -16.237 -2.852 1.00 0.00 H new ATOM 0 HH21 ARG A 37 8.837 -19.047 -1.159 1.00 0.00 H new ATOM 0 HH22 ARG A 37 9.757 -18.478 -2.556 1.00 0.00 H new ATOM 565 N LYS A 38 7.177 -19.047 3.641 1.00 0.00 N ATOM 566 CA LYS A 38 6.572 -20.325 3.285 1.00 0.00 C ATOM 567 C LYS A 38 5.363 -20.620 4.167 1.00 0.00 C ATOM 568 O LYS A 38 4.290 -20.963 3.671 1.00 0.00 O ATOM 569 CB LYS A 38 7.599 -21.453 3.416 1.00 0.00 C ATOM 570 CG LYS A 38 8.587 -21.512 2.264 1.00 0.00 C ATOM 571 CD LYS A 38 9.898 -22.153 2.686 1.00 0.00 C ATOM 572 CE LYS A 38 9.810 -23.671 2.660 1.00 0.00 C ATOM 573 NZ LYS A 38 10.790 -24.300 3.589 1.00 0.00 N ATOM 0 H LYS A 38 8.124 -19.118 4.014 1.00 0.00 H new ATOM 0 HA LYS A 38 6.238 -20.264 2.249 1.00 0.00 H new ATOM 0 HB2 LYS A 38 8.148 -21.326 4.349 1.00 0.00 H new ATOM 0 HB3 LYS A 38 7.074 -22.406 3.482 1.00 0.00 H new ATOM 0 HG2 LYS A 38 8.153 -22.078 1.440 1.00 0.00 H new ATOM 0 HG3 LYS A 38 8.776 -20.504 1.894 1.00 0.00 H new ATOM 0 HD2 LYS A 38 10.696 -21.822 2.022 1.00 0.00 H new ATOM 0 HD3 LYS A 38 10.160 -21.820 3.690 1.00 0.00 H new ATOM 0 HE2 LYS A 38 8.801 -23.981 2.932 1.00 0.00 H new ATOM 0 HE3 LYS A 38 9.990 -24.028 1.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 10.698 -25.335 3.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 11.755 -24.025 3.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 10.602 -23.980 4.560 1.00 0.00 H new ATOM 587 N ARG A 39 5.544 -20.482 5.477 1.00 0.00 N ATOM 588 CA ARG A 39 4.468 -20.733 6.427 1.00 0.00 C ATOM 589 C ARG A 39 3.388 -19.660 6.321 1.00 0.00 C ATOM 590 O ARG A 39 2.194 -19.960 6.362 1.00 0.00 O ATOM 591 CB ARG A 39 5.018 -20.778 7.854 1.00 0.00 C ATOM 592 CG ARG A 39 6.230 -21.683 8.011 1.00 0.00 C ATOM 593 CD ARG A 39 7.138 -21.208 9.134 1.00 0.00 C ATOM 594 NE ARG A 39 6.753 -21.773 10.425 1.00 0.00 N ATOM 595 CZ ARG A 39 6.916 -23.052 10.744 1.00 0.00 C ATOM 596 NH1 ARG A 39 7.454 -23.894 9.872 1.00 0.00 N ATOM 597 NH2 ARG A 39 6.541 -23.492 11.939 1.00 0.00 N ATOM 0 H ARG A 39 6.426 -20.198 5.904 1.00 0.00 H new ATOM 0 HA ARG A 39 4.023 -21.698 6.186 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.287 -19.768 8.163 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.231 -21.118 8.527 1.00 0.00 H new ATOM 0 HG2 ARG A 39 5.901 -22.702 8.214 1.00 0.00 H new ATOM 0 HG3 ARG A 39 6.789 -21.709 7.076 1.00 0.00 H new ATOM 0 HD2 ARG A 39 8.168 -21.485 8.909 1.00 0.00 H new ATOM 0 HD3 ARG A 39 7.106 -20.120 9.190 1.00 0.00 H new ATOM 0 HE ARG A 39 6.337 -21.152 11.119 1.00 0.00 H new ATOM 0 HH11 ARG A 39 7.744 -23.560 8.953 1.00 0.00 H new ATOM 0 HH12 ARG A 39 7.578 -24.876 10.120 1.00 0.00 H new ATOM 0 HH21 ARG A 39 6.127 -22.848 12.613 1.00 0.00 H new ATOM 0 HH22 ARG A 39 6.666 -24.474 12.183 1.00 0.00 H new ATOM 611 N LEU A 40 3.815 -18.410 6.186 1.00 0.00 N ATOM 612 CA LEU A 40 2.884 -17.291 6.075 1.00 0.00 C ATOM 613 C LEU A 40 1.874 -17.533 4.958 1.00 0.00 C ATOM 614 O LEU A 40 0.667 -17.403 5.161 1.00 0.00 O ATOM 615 CB LEU A 40 3.648 -15.992 5.814 1.00 0.00 C ATOM 616 CG LEU A 40 2.892 -14.697 6.117 1.00 0.00 C ATOM 617 CD1 LEU A 40 2.617 -14.575 7.608 1.00 0.00 C ATOM 618 CD2 LEU A 40 3.676 -13.493 5.616 1.00 0.00 C ATOM 0 H LEU A 40 4.799 -18.145 6.151 1.00 0.00 H new ATOM 0 HA LEU A 40 2.343 -17.205 7.017 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.561 -16.005 6.410 1.00 0.00 H new ATOM 0 HB3 LEU A 40 3.951 -15.976 4.767 1.00 0.00 H new ATOM 0 HG LEU A 40 1.936 -14.726 5.594 1.00 0.00 H new ATOM 0 HD11 LEU A 40 2.079 -13.648 7.804 1.00 0.00 H new ATOM 0 HD12 LEU A 40 2.014 -15.421 7.937 1.00 0.00 H new ATOM 0 HD13 LEU A 40 3.561 -14.568 8.153 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.124 -12.580 5.840 1.00 0.00 H new ATOM 0 HD22 LEU A 40 4.647 -13.460 6.110 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.820 -13.575 4.539 1.00 0.00 H new ATOM 630 N ALA A 41 2.375 -17.887 3.780 1.00 0.00 N ATOM 631 CA ALA A 41 1.516 -18.152 2.632 1.00 0.00 C ATOM 632 C ALA A 41 0.434 -19.170 2.979 1.00 0.00 C ATOM 633 O ALA A 41 -0.615 -19.220 2.337 1.00 0.00 O ATOM 634 CB ALA A 41 2.344 -18.640 1.453 1.00 0.00 C ATOM 0 H ALA A 41 3.372 -17.997 3.595 1.00 0.00 H new ATOM 0 HA ALA A 41 1.025 -17.219 2.355 1.00 0.00 H new ATOM 0 HB1 ALA A 41 1.689 -18.834 0.604 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.075 -17.878 1.181 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.863 -19.558 1.728 1.00 0.00 H new ATOM 640 N LYS A 42 0.697 -19.981 3.998 1.00 0.00 N ATOM 641 CA LYS A 42 -0.253 -20.998 4.431 1.00 0.00 C ATOM 642 C LYS A 42 -1.207 -20.439 5.482 1.00 0.00 C ATOM 643 O LYS A 42 -2.360 -20.861 5.574 1.00 0.00 O ATOM 644 CB LYS A 42 0.489 -22.212 4.995 1.00 0.00 C ATOM 645 CG LYS A 42 -0.429 -23.257 5.606 1.00 0.00 C ATOM 646 CD LYS A 42 -0.968 -24.209 4.552 1.00 0.00 C ATOM 647 CE LYS A 42 -1.961 -25.195 5.148 1.00 0.00 C ATOM 648 NZ LYS A 42 -3.256 -24.542 5.485 1.00 0.00 N ATOM 0 H LYS A 42 1.561 -19.953 4.540 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.836 -21.307 3.564 1.00 0.00 H new ATOM 0 HB2 LYS A 42 1.071 -22.674 4.198 1.00 0.00 H new ATOM 0 HB3 LYS A 42 1.197 -21.875 5.752 1.00 0.00 H new ATOM 0 HG2 LYS A 42 0.114 -23.821 6.364 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -1.259 -22.763 6.110 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -1.451 -23.639 3.758 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -0.142 -24.754 4.096 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -2.136 -26.006 4.441 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -1.535 -25.642 6.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -3.944 -25.265 5.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -3.112 -23.867 6.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -3.617 -24.037 4.651 1.00 0.00 H new ATOM 662 N MET A 43 -0.720 -19.487 6.271 1.00 0.00 N ATOM 663 CA MET A 43 -1.531 -18.869 7.313 1.00 0.00 C ATOM 664 C MET A 43 -2.548 -17.905 6.710 1.00 0.00 C ATOM 665 O MET A 43 -3.725 -17.920 7.075 1.00 0.00 O ATOM 666 CB MET A 43 -0.639 -18.128 8.311 1.00 0.00 C ATOM 667 CG MET A 43 -1.407 -17.209 9.247 1.00 0.00 C ATOM 668 SD MET A 43 -0.571 -16.968 10.826 1.00 0.00 S ATOM 669 CE MET A 43 0.880 -16.055 10.304 1.00 0.00 C ATOM 0 H MET A 43 0.232 -19.127 6.208 1.00 0.00 H new ATOM 0 HA MET A 43 -2.070 -19.659 7.835 1.00 0.00 H new ATOM 0 HB2 MET A 43 -0.087 -18.857 8.904 1.00 0.00 H new ATOM 0 HB3 MET A 43 0.097 -17.541 7.762 1.00 0.00 H new ATOM 0 HG2 MET A 43 -1.549 -16.242 8.764 1.00 0.00 H new ATOM 0 HG3 MET A 43 -2.399 -17.625 9.425 1.00 0.00 H new ATOM 0 HE1 MET A 43 1.445 -15.738 11.180 1.00 0.00 H new ATOM 0 HE2 MET A 43 1.506 -16.693 9.680 1.00 0.00 H new ATOM 0 HE3 MET A 43 0.573 -15.178 9.734 1.00 0.00 H new ATOM 679 N LEU A 44 -2.088 -17.068 5.786 1.00 0.00 N ATOM 680 CA LEU A 44 -2.958 -16.097 5.133 1.00 0.00 C ATOM 681 C LEU A 44 -3.594 -16.691 3.880 1.00 0.00 C ATOM 682 O LEU A 44 -4.382 -16.033 3.201 1.00 0.00 O ATOM 683 CB LEU A 44 -2.168 -14.838 4.770 1.00 0.00 C ATOM 684 CG LEU A 44 -1.390 -14.182 5.910 1.00 0.00 C ATOM 685 CD1 LEU A 44 -0.425 -13.140 5.367 1.00 0.00 C ATOM 686 CD2 LEU A 44 -2.345 -13.555 6.916 1.00 0.00 C ATOM 0 H LEU A 44 -1.118 -17.043 5.473 1.00 0.00 H new ATOM 0 HA LEU A 44 -3.753 -15.832 5.830 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.466 -15.091 3.976 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.862 -14.104 4.361 1.00 0.00 H new ATOM 0 HG LEU A 44 -0.811 -14.952 6.420 1.00 0.00 H new ATOM 0 HD11 LEU A 44 0.120 -12.683 6.193 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.280 -13.617 4.686 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.983 -12.372 4.832 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -1.774 -13.093 7.721 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.951 -12.797 6.419 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -2.996 -14.326 7.329 1.00 0.00 H new ATOM 698 N GLN A 45 -3.247 -17.939 3.582 1.00 0.00 N ATOM 699 CA GLN A 45 -3.786 -18.622 2.412 1.00 0.00 C ATOM 700 C GLN A 45 -3.307 -17.958 1.125 1.00 0.00 C ATOM 701 O GLN A 45 -3.999 -17.983 0.106 1.00 0.00 O ATOM 702 CB GLN A 45 -5.315 -18.630 2.458 1.00 0.00 C ATOM 703 CG GLN A 45 -5.881 -18.979 3.825 1.00 0.00 C ATOM 704 CD GLN A 45 -7.396 -19.028 3.834 1.00 0.00 C ATOM 705 OE1 GLN A 45 -8.050 -18.543 2.910 1.00 0.00 O ATOM 706 NE2 GLN A 45 -7.963 -19.615 4.881 1.00 0.00 N ATOM 0 H GLN A 45 -2.596 -18.497 4.134 1.00 0.00 H new ATOM 0 HA GLN A 45 -3.425 -19.650 2.425 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -5.684 -17.648 2.161 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -5.688 -19.346 1.726 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -5.488 -19.945 4.141 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -5.541 -18.243 4.554 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -7.382 -20.004 5.624 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -8.979 -19.677 4.942 1.00 0.00 H new ATOM 715 N LEU A 46 -2.121 -17.363 1.179 1.00 0.00 N ATOM 716 CA LEU A 46 -1.549 -16.690 0.018 1.00 0.00 C ATOM 717 C LEU A 46 -0.499 -17.567 -0.658 1.00 0.00 C ATOM 718 O LEU A 46 -0.229 -18.683 -0.213 1.00 0.00 O ATOM 719 CB LEU A 46 -0.925 -15.356 0.432 1.00 0.00 C ATOM 720 CG LEU A 46 -1.818 -14.424 1.251 1.00 0.00 C ATOM 721 CD1 LEU A 46 -0.991 -13.319 1.890 1.00 0.00 C ATOM 722 CD2 LEU A 46 -2.916 -13.834 0.378 1.00 0.00 C ATOM 0 H LEU A 46 -1.536 -17.333 2.014 1.00 0.00 H new ATOM 0 HA LEU A 46 -2.353 -16.503 -0.694 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -0.024 -15.563 1.009 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -0.613 -14.828 -0.469 1.00 0.00 H new ATOM 0 HG LEU A 46 -2.286 -15.005 2.045 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.643 -12.665 2.469 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.242 -13.759 2.548 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.495 -12.739 1.112 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -3.542 -13.173 0.978 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -2.467 -13.267 -0.438 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -3.526 -14.638 -0.032 1.00 0.00 H new ATOM 734 N SER A 47 0.090 -17.054 -1.733 1.00 0.00 N ATOM 735 CA SER A 47 1.110 -17.791 -2.470 1.00 0.00 C ATOM 736 C SER A 47 2.493 -17.195 -2.229 1.00 0.00 C ATOM 737 O SER A 47 2.631 -15.992 -2.007 1.00 0.00 O ATOM 738 CB SER A 47 0.792 -17.783 -3.967 1.00 0.00 C ATOM 739 OG SER A 47 -0.066 -18.857 -4.312 1.00 0.00 O ATOM 0 H SER A 47 -0.121 -16.131 -2.113 1.00 0.00 H new ATOM 0 HA SER A 47 1.110 -18.820 -2.111 1.00 0.00 H new ATOM 0 HB2 SER A 47 0.322 -16.837 -4.237 1.00 0.00 H new ATOM 0 HB3 SER A 47 1.717 -17.854 -4.539 1.00 0.00 H new ATOM 0 HG SER A 47 -0.255 -18.829 -5.273 1.00 0.00 H new ATOM 745 N GLU A 48 3.514 -18.045 -2.275 1.00 0.00 N ATOM 746 CA GLU A 48 4.886 -17.602 -2.061 1.00 0.00 C ATOM 747 C GLU A 48 5.196 -16.365 -2.899 1.00 0.00 C ATOM 748 O GLU A 48 5.749 -15.386 -2.399 1.00 0.00 O ATOM 749 CB GLU A 48 5.868 -18.724 -2.406 1.00 0.00 C ATOM 750 CG GLU A 48 6.086 -19.712 -1.273 1.00 0.00 C ATOM 751 CD GLU A 48 6.951 -20.888 -1.682 1.00 0.00 C ATOM 752 OE1 GLU A 48 6.394 -21.891 -2.176 1.00 0.00 O ATOM 753 OE2 GLU A 48 8.185 -20.805 -1.509 1.00 0.00 O ATOM 0 H GLU A 48 3.417 -19.044 -2.458 1.00 0.00 H new ATOM 0 HA GLU A 48 4.996 -17.343 -1.008 1.00 0.00 H new ATOM 0 HB2 GLU A 48 5.500 -19.262 -3.280 1.00 0.00 H new ATOM 0 HB3 GLU A 48 6.826 -18.284 -2.683 1.00 0.00 H new ATOM 0 HG2 GLU A 48 6.552 -19.198 -0.433 1.00 0.00 H new ATOM 0 HG3 GLU A 48 5.120 -20.080 -0.926 1.00 0.00 H new ATOM 760 N ARG A 49 4.836 -16.418 -4.178 1.00 0.00 N ATOM 761 CA ARG A 49 5.077 -15.304 -5.086 1.00 0.00 C ATOM 762 C ARG A 49 4.277 -14.075 -4.663 1.00 0.00 C ATOM 763 O ARG A 49 4.686 -12.941 -4.911 1.00 0.00 O ATOM 764 CB ARG A 49 4.708 -15.697 -6.518 1.00 0.00 C ATOM 765 CG ARG A 49 4.678 -14.523 -7.483 1.00 0.00 C ATOM 766 CD ARG A 49 4.262 -14.960 -8.879 1.00 0.00 C ATOM 767 NE ARG A 49 2.811 -15.059 -9.012 1.00 0.00 N ATOM 768 CZ ARG A 49 2.205 -15.641 -10.041 1.00 0.00 C ATOM 769 NH1 ARG A 49 2.921 -16.174 -11.021 1.00 0.00 N ATOM 770 NH2 ARG A 49 0.880 -15.691 -10.090 1.00 0.00 N ATOM 0 H ARG A 49 4.377 -17.221 -4.608 1.00 0.00 H new ATOM 0 HA ARG A 49 6.138 -15.058 -5.045 1.00 0.00 H new ATOM 0 HB2 ARG A 49 5.424 -16.435 -6.879 1.00 0.00 H new ATOM 0 HB3 ARG A 49 3.730 -16.178 -6.513 1.00 0.00 H new ATOM 0 HG2 ARG A 49 3.985 -13.766 -7.116 1.00 0.00 H new ATOM 0 HG3 ARG A 49 5.664 -14.059 -7.524 1.00 0.00 H new ATOM 0 HD2 ARG A 49 4.645 -14.249 -9.611 1.00 0.00 H new ATOM 0 HD3 ARG A 49 4.714 -15.926 -9.106 1.00 0.00 H new ATOM 0 HE ARG A 49 2.231 -14.659 -8.274 1.00 0.00 H new ATOM 0 HH11 ARG A 49 3.940 -16.138 -10.986 1.00 0.00 H new ATOM 0 HH12 ARG A 49 2.453 -16.620 -11.810 1.00 0.00 H new ATOM 0 HH21 ARG A 49 0.326 -15.282 -9.337 1.00 0.00 H new ATOM 0 HH22 ARG A 49 0.415 -16.138 -10.880 1.00 0.00 H new ATOM 784 N GLN A 50 3.136 -14.309 -4.023 1.00 0.00 N ATOM 785 CA GLN A 50 2.279 -13.221 -3.567 1.00 0.00 C ATOM 786 C GLN A 50 2.853 -12.564 -2.316 1.00 0.00 C ATOM 787 O GLN A 50 2.738 -11.352 -2.131 1.00 0.00 O ATOM 788 CB GLN A 50 0.868 -13.740 -3.283 1.00 0.00 C ATOM 789 CG GLN A 50 0.070 -14.051 -4.539 1.00 0.00 C ATOM 790 CD GLN A 50 -1.404 -14.265 -4.255 1.00 0.00 C ATOM 791 OE1 GLN A 50 -1.810 -15.332 -3.792 1.00 0.00 O ATOM 792 NE2 GLN A 50 -2.214 -13.250 -4.531 1.00 0.00 N ATOM 0 H GLN A 50 2.784 -15.242 -3.809 1.00 0.00 H new ATOM 0 HA GLN A 50 2.231 -12.473 -4.359 1.00 0.00 H new ATOM 0 HB2 GLN A 50 0.937 -14.641 -2.674 1.00 0.00 H new ATOM 0 HB3 GLN A 50 0.329 -12.998 -2.694 1.00 0.00 H new ATOM 0 HG2 GLN A 50 0.184 -13.232 -5.250 1.00 0.00 H new ATOM 0 HG3 GLN A 50 0.478 -14.944 -5.013 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -1.834 -12.384 -4.914 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -3.216 -13.336 -4.360 1.00 0.00 H new ATOM 801 N VAL A 51 3.473 -13.371 -1.461 1.00 0.00 N ATOM 802 CA VAL A 51 4.066 -12.868 -0.228 1.00 0.00 C ATOM 803 C VAL A 51 5.475 -12.341 -0.471 1.00 0.00 C ATOM 804 O VAL A 51 6.014 -11.581 0.334 1.00 0.00 O ATOM 805 CB VAL A 51 4.118 -13.960 0.857 1.00 0.00 C ATOM 806 CG1 VAL A 51 4.715 -13.408 2.142 1.00 0.00 C ATOM 807 CG2 VAL A 51 2.730 -14.530 1.106 1.00 0.00 C ATOM 0 H VAL A 51 3.578 -14.376 -1.600 1.00 0.00 H new ATOM 0 HA VAL A 51 3.431 -12.053 0.118 1.00 0.00 H new ATOM 0 HB VAL A 51 4.759 -14.768 0.504 1.00 0.00 H new ATOM 0 HG11 VAL A 51 4.744 -14.194 2.897 1.00 0.00 H new ATOM 0 HG12 VAL A 51 5.727 -13.053 1.950 1.00 0.00 H new ATOM 0 HG13 VAL A 51 4.103 -12.581 2.502 1.00 0.00 H new ATOM 0 HG21 VAL A 51 2.786 -15.300 1.875 1.00 0.00 H new ATOM 0 HG22 VAL A 51 2.064 -13.734 1.437 1.00 0.00 H new ATOM 0 HG23 VAL A 51 2.345 -14.965 0.184 1.00 0.00 H new ATOM 817 N LYS A 52 6.069 -12.749 -1.588 1.00 0.00 N ATOM 818 CA LYS A 52 7.416 -12.318 -1.940 1.00 0.00 C ATOM 819 C LYS A 52 7.377 -11.051 -2.790 1.00 0.00 C ATOM 820 O LYS A 52 8.249 -10.188 -2.677 1.00 0.00 O ATOM 821 CB LYS A 52 8.148 -13.429 -2.696 1.00 0.00 C ATOM 822 CG LYS A 52 7.953 -13.371 -4.201 1.00 0.00 C ATOM 823 CD LYS A 52 8.987 -12.476 -4.864 1.00 0.00 C ATOM 824 CE LYS A 52 9.278 -12.921 -6.289 1.00 0.00 C ATOM 825 NZ LYS A 52 8.149 -12.608 -7.209 1.00 0.00 N ATOM 0 H LYS A 52 5.638 -13.378 -2.265 1.00 0.00 H new ATOM 0 HA LYS A 52 7.953 -12.100 -1.017 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.213 -13.367 -2.473 1.00 0.00 H new ATOM 0 HB3 LYS A 52 7.801 -14.395 -2.330 1.00 0.00 H new ATOM 0 HG2 LYS A 52 8.021 -14.376 -4.616 1.00 0.00 H new ATOM 0 HG3 LYS A 52 6.953 -13.000 -4.425 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.629 -11.447 -4.869 1.00 0.00 H new ATOM 0 HD3 LYS A 52 9.909 -12.490 -4.282 1.00 0.00 H new ATOM 0 HE2 LYS A 52 10.184 -12.430 -6.645 1.00 0.00 H new ATOM 0 HE3 LYS A 52 9.471 -13.994 -6.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 7.714 -13.493 -7.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 7.438 -12.040 -6.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 8.505 -12.072 -8.026 1.00 0.00 H new ATOM 839 N THR A 53 6.360 -10.945 -3.639 1.00 0.00 N ATOM 840 CA THR A 53 6.208 -9.784 -4.507 1.00 0.00 C ATOM 841 C THR A 53 5.677 -8.583 -3.731 1.00 0.00 C ATOM 842 O THR A 53 6.229 -7.486 -3.814 1.00 0.00 O ATOM 843 CB THR A 53 5.257 -10.081 -5.682 1.00 0.00 C ATOM 844 OG1 THR A 53 5.858 -11.031 -6.569 1.00 0.00 O ATOM 845 CG2 THR A 53 4.924 -8.808 -6.444 1.00 0.00 C ATOM 0 H THR A 53 5.629 -11.649 -3.744 1.00 0.00 H new ATOM 0 HA THR A 53 7.198 -9.552 -4.900 1.00 0.00 H new ATOM 0 HB THR A 53 4.333 -10.495 -5.278 1.00 0.00 H new ATOM 0 HG1 THR A 53 5.590 -11.937 -6.309 1.00 0.00 H new ATOM 0 HG21 THR A 53 4.251 -9.043 -7.269 1.00 0.00 H new ATOM 0 HG22 THR A 53 4.441 -8.098 -5.773 1.00 0.00 H new ATOM 0 HG23 THR A 53 5.841 -8.369 -6.837 1.00 0.00 H new ATOM 853 N TRP A 54 4.606 -8.799 -2.977 1.00 0.00 N ATOM 854 CA TRP A 54 4.001 -7.734 -2.185 1.00 0.00 C ATOM 855 C TRP A 54 5.056 -7.000 -1.365 1.00 0.00 C ATOM 856 O TRP A 54 5.293 -5.808 -1.563 1.00 0.00 O ATOM 857 CB TRP A 54 2.925 -8.305 -1.261 1.00 0.00 C ATOM 858 CG TRP A 54 2.047 -7.254 -0.651 1.00 0.00 C ATOM 859 CD1 TRP A 54 0.862 -6.788 -1.145 1.00 0.00 C ATOM 860 CD2 TRP A 54 2.286 -6.538 0.565 1.00 0.00 C ATOM 861 NE1 TRP A 54 0.350 -5.826 -0.309 1.00 0.00 N ATOM 862 CE2 TRP A 54 1.204 -5.655 0.748 1.00 0.00 C ATOM 863 CE3 TRP A 54 3.307 -6.559 1.519 1.00 0.00 C ATOM 864 CZ2 TRP A 54 1.118 -4.801 1.844 1.00 0.00 C ATOM 865 CZ3 TRP A 54 3.220 -5.711 2.607 1.00 0.00 C ATOM 866 CH2 TRP A 54 2.132 -4.842 2.763 1.00 0.00 C ATOM 0 H TRP A 54 4.138 -9.702 -2.897 1.00 0.00 H new ATOM 0 HA TRP A 54 3.540 -7.023 -2.870 1.00 0.00 H new ATOM 0 HB2 TRP A 54 2.306 -9.003 -1.824 1.00 0.00 H new ATOM 0 HB3 TRP A 54 3.405 -8.874 -0.465 1.00 0.00 H new ATOM 0 HD1 TRP A 54 0.396 -7.126 -2.059 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -0.524 -5.321 -0.452 1.00 0.00 H new ATOM 0 HE3 TRP A 54 4.149 -7.226 1.408 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.281 -4.130 1.965 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 4.004 -5.718 3.350 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.093 -4.192 3.625 1.00 0.00 H new ATOM 877 N PHE A 55 5.688 -7.719 -0.443 1.00 0.00 N ATOM 878 CA PHE A 55 6.718 -7.135 0.409 1.00 0.00 C ATOM 879 C PHE A 55 7.756 -6.390 -0.426 1.00 0.00 C ATOM 880 O PHE A 55 7.957 -5.188 -0.256 1.00 0.00 O ATOM 881 CB PHE A 55 7.401 -8.224 1.239 1.00 0.00 C ATOM 882 CG PHE A 55 6.597 -8.662 2.430 1.00 0.00 C ATOM 883 CD1 PHE A 55 5.477 -9.461 2.271 1.00 0.00 C ATOM 884 CD2 PHE A 55 6.962 -8.274 3.709 1.00 0.00 C ATOM 885 CE1 PHE A 55 4.735 -9.866 3.364 1.00 0.00 C ATOM 886 CE2 PHE A 55 6.225 -8.676 4.807 1.00 0.00 C ATOM 887 CZ PHE A 55 5.109 -9.472 4.634 1.00 0.00 C ATOM 0 H PHE A 55 5.505 -8.707 -0.267 1.00 0.00 H new ATOM 0 HA PHE A 55 6.238 -6.423 1.081 1.00 0.00 H new ATOM 0 HB2 PHE A 55 7.593 -9.088 0.603 1.00 0.00 H new ATOM 0 HB3 PHE A 55 8.369 -7.857 1.579 1.00 0.00 H new ATOM 0 HD1 PHE A 55 5.180 -9.771 1.280 1.00 0.00 H new ATOM 0 HD2 PHE A 55 7.832 -7.650 3.850 1.00 0.00 H new ATOM 0 HE1 PHE A 55 3.864 -10.490 3.226 1.00 0.00 H new ATOM 0 HE2 PHE A 55 6.521 -8.368 5.799 1.00 0.00 H new ATOM 0 HZ PHE A 55 4.530 -9.786 5.490 1.00 0.00 H new