USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 355 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 29 GLN : amide:sc= -3.13! C(o=-7.5!,f=-8.5!) USER MOD Set 1.2: A 30 HIS : no HD1:sc= -4.36! C(o=-7.5!,f=-7.5!) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.818 USER MOD Single : A 18 HIS : no HD1:sc= -0.0133 X(o=-0.013,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 133:sc= -0.427 (180deg=-1.98!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.12 X(o=-0.12,f=-0.32) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 49 CYS SG : rot 170:sc= -0.414 USER MOD Single : A 52 TYR OH : rot 180:sc= -0.116 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 59:sc= 0.00669 USER MOD ----------------------------------------------------------------- ATOM 186 N TRP A 15 -1.969 2.224 0.432 1.00 0.00 N ATOM 187 CA TRP A 15 -1.852 1.049 -0.426 1.00 0.00 C ATOM 188 C TRP A 15 -2.031 1.427 -1.892 1.00 0.00 C ATOM 189 O TRP A 15 -3.154 1.599 -2.367 1.00 0.00 O ATOM 190 CB TRP A 15 -2.887 -0.004 -0.027 1.00 0.00 C ATOM 191 CG TRP A 15 -2.400 -0.942 1.036 1.00 0.00 C ATOM 192 CD1 TRP A 15 -2.178 -0.646 2.351 1.00 0.00 C ATOM 193 CD2 TRP A 15 -2.074 -2.327 0.873 1.00 0.00 C ATOM 194 NE1 TRP A 15 -1.734 -1.764 3.015 1.00 0.00 N ATOM 195 CE2 TRP A 15 -1.662 -2.808 2.131 1.00 0.00 C ATOM 196 CE3 TRP A 15 -2.092 -3.207 -0.212 1.00 0.00 C ATOM 197 CZ2 TRP A 15 -1.271 -4.130 2.330 1.00 0.00 C ATOM 198 CZ3 TRP A 15 -1.704 -4.518 -0.013 1.00 0.00 C ATOM 199 CH2 TRP A 15 -1.299 -4.969 1.250 1.00 0.00 C ATOM 0 HA TRP A 15 -0.853 0.633 -0.297 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -3.788 0.498 0.326 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -3.168 -0.580 -0.909 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -2.329 0.324 2.802 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -1.496 -1.809 4.006 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -2.404 -2.868 -1.189 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -0.957 -4.480 3.302 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -1.713 -5.207 -0.845 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -1.003 -6.000 1.373 1.00 0.00 H new ATOM 210 N THR A 16 -0.917 1.554 -2.606 1.00 0.00 N ATOM 211 CA THR A 16 -0.952 1.911 -4.019 1.00 0.00 C ATOM 212 C THR A 16 -1.884 0.990 -4.797 1.00 0.00 C ATOM 213 O THR A 16 -2.146 -0.139 -4.381 1.00 0.00 O ATOM 214 CB THR A 16 0.453 1.852 -4.648 1.00 0.00 C ATOM 215 OG1 THR A 16 1.119 0.648 -4.246 1.00 0.00 O ATOM 216 CG2 THR A 16 1.282 3.057 -4.236 1.00 0.00 C ATOM 0 H THR A 16 0.021 1.415 -2.229 1.00 0.00 H new ATOM 0 HA THR A 16 -1.326 2.933 -4.077 1.00 0.00 H new ATOM 0 HB THR A 16 0.342 1.862 -5.732 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.011 0.617 -4.651 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.270 2.993 -4.693 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.787 3.970 -4.568 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.384 3.074 -3.151 1.00 0.00 H new ATOM 224 N ASP A 17 -2.383 1.477 -5.927 1.00 0.00 N ATOM 225 CA ASP A 17 -3.285 0.697 -6.765 1.00 0.00 C ATOM 226 C ASP A 17 -2.741 -0.711 -6.985 1.00 0.00 C ATOM 227 O ASP A 17 -3.470 -1.696 -6.864 1.00 0.00 O ATOM 228 CB ASP A 17 -3.496 1.391 -8.111 1.00 0.00 C ATOM 229 CG ASP A 17 -4.024 2.805 -7.957 1.00 0.00 C ATOM 230 OD1 ASP A 17 -3.363 3.614 -7.273 1.00 0.00 O ATOM 231 OD2 ASP A 17 -5.098 3.101 -8.520 1.00 0.00 O ATOM 0 H ASP A 17 -2.178 2.410 -6.284 1.00 0.00 H new ATOM 0 HA ASP A 17 -4.243 0.621 -6.251 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.552 1.416 -8.656 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.195 0.809 -8.711 1.00 0.00 H new ATOM 236 N HIS A 18 -1.455 -0.798 -7.311 1.00 0.00 N ATOM 237 CA HIS A 18 -0.812 -2.086 -7.549 1.00 0.00 C ATOM 238 C HIS A 18 -0.840 -2.948 -6.290 1.00 0.00 C ATOM 239 O HIS A 18 -1.240 -4.110 -6.332 1.00 0.00 O ATOM 240 CB HIS A 18 0.631 -1.882 -8.010 1.00 0.00 C ATOM 241 CG HIS A 18 0.744 -1.217 -9.347 1.00 0.00 C ATOM 242 ND1 HIS A 18 1.726 -0.297 -9.650 1.00 0.00 N ATOM 243 CD2 HIS A 18 -0.008 -1.344 -10.466 1.00 0.00 C ATOM 244 CE1 HIS A 18 1.572 0.114 -10.896 1.00 0.00 C ATOM 245 NE2 HIS A 18 0.527 -0.507 -11.413 1.00 0.00 N ATOM 0 H HIS A 18 -0.838 0.007 -7.416 1.00 0.00 H new ATOM 0 HA HIS A 18 -1.366 -2.602 -8.333 1.00 0.00 H new ATOM 0 HB2 HIS A 18 1.159 -1.282 -7.269 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.131 -2.850 -8.051 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -0.869 -1.985 -10.590 1.00 0.00 H new ATOM 0 HE1 HIS A 18 2.194 0.835 -11.405 1.00 0.00 H new ATOM 0 HE2 HIS A 18 0.175 -0.384 -12.362 1.00 0.00 H new ATOM 253 N GLU A 19 -0.411 -2.368 -5.173 1.00 0.00 N ATOM 254 CA GLU A 19 -0.385 -3.085 -3.903 1.00 0.00 C ATOM 255 C GLU A 19 -1.719 -3.779 -3.643 1.00 0.00 C ATOM 256 O GLU A 19 -1.778 -5.000 -3.490 1.00 0.00 O ATOM 257 CB GLU A 19 -0.066 -2.124 -2.756 1.00 0.00 C ATOM 258 CG GLU A 19 1.404 -1.749 -2.668 1.00 0.00 C ATOM 259 CD GLU A 19 2.249 -2.843 -2.045 1.00 0.00 C ATOM 260 OE1 GLU A 19 1.988 -3.202 -0.878 1.00 0.00 O ATOM 261 OE2 GLU A 19 3.172 -3.339 -2.725 1.00 0.00 O ATOM 0 H GLU A 19 -0.077 -1.405 -5.122 1.00 0.00 H new ATOM 0 HA GLU A 19 0.395 -3.844 -3.959 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.657 -1.216 -2.878 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.373 -2.580 -1.815 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.780 -1.530 -3.667 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.508 -0.836 -2.081 1.00 0.00 H new ATOM 268 N LYS A 20 -2.789 -2.993 -3.594 1.00 0.00 N ATOM 269 CA LYS A 20 -4.123 -3.529 -3.353 1.00 0.00 C ATOM 270 C LYS A 20 -4.471 -4.603 -4.379 1.00 0.00 C ATOM 271 O LYS A 20 -5.020 -5.648 -4.034 1.00 0.00 O ATOM 272 CB LYS A 20 -5.162 -2.407 -3.401 1.00 0.00 C ATOM 273 CG LYS A 20 -5.110 -1.583 -4.675 1.00 0.00 C ATOM 274 CD LYS A 20 -6.286 -0.625 -4.769 1.00 0.00 C ATOM 275 CE LYS A 20 -7.512 -1.303 -5.361 1.00 0.00 C ATOM 276 NZ LYS A 20 -8.294 -2.037 -4.327 1.00 0.00 N ATOM 0 H LYS A 20 -2.758 -1.981 -3.718 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.132 -3.982 -2.362 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.157 -2.840 -3.299 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -5.012 -1.748 -2.546 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.177 -1.020 -4.707 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.111 -2.247 -5.539 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.524 -0.242 -3.777 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.010 0.232 -5.384 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -8.148 -0.555 -5.834 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.202 -1.997 -6.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -9.303 -1.807 -4.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.158 -3.061 -4.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -7.967 -1.757 -3.380 1.00 0.00 H new ATOM 290 N GLU A 21 -4.146 -4.337 -5.640 1.00 0.00 N ATOM 291 CA GLU A 21 -4.425 -5.282 -6.715 1.00 0.00 C ATOM 292 C GLU A 21 -3.751 -6.625 -6.448 1.00 0.00 C ATOM 293 O GLU A 21 -4.365 -7.681 -6.604 1.00 0.00 O ATOM 294 CB GLU A 21 -3.948 -4.718 -8.056 1.00 0.00 C ATOM 295 CG GLU A 21 -4.943 -3.772 -8.706 1.00 0.00 C ATOM 296 CD GLU A 21 -4.708 -3.612 -10.196 1.00 0.00 C ATOM 297 OE1 GLU A 21 -4.105 -4.521 -10.803 1.00 0.00 O ATOM 298 OE2 GLU A 21 -5.129 -2.577 -10.754 1.00 0.00 O ATOM 0 H GLU A 21 -3.690 -3.476 -5.942 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.503 -5.438 -6.756 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -3.005 -4.193 -7.905 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -3.747 -5.545 -8.737 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.954 -4.143 -8.539 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -4.879 -2.796 -8.225 1.00 0.00 H new ATOM 305 N ILE A 22 -2.486 -6.576 -6.045 1.00 0.00 N ATOM 306 CA ILE A 22 -1.729 -7.787 -5.755 1.00 0.00 C ATOM 307 C ILE A 22 -2.368 -8.576 -4.616 1.00 0.00 C ATOM 308 O ILE A 22 -2.596 -9.780 -4.732 1.00 0.00 O ATOM 309 CB ILE A 22 -0.269 -7.464 -5.385 1.00 0.00 C ATOM 310 CG1 ILE A 22 0.423 -6.736 -6.539 1.00 0.00 C ATOM 311 CG2 ILE A 22 0.481 -8.740 -5.029 1.00 0.00 C ATOM 312 CD1 ILE A 22 1.687 -6.015 -6.126 1.00 0.00 C ATOM 0 H ILE A 22 -1.964 -5.710 -5.912 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.740 -8.390 -6.663 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.266 -6.809 -4.514 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.664 -7.457 -7.320 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.271 -6.016 -6.973 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.511 -8.496 -4.770 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -0.003 -9.221 -4.179 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.472 -9.417 -5.883 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.124 -5.521 -6.994 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.449 -5.270 -5.366 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.399 -6.733 -5.720 1.00 0.00 H new ATOM 324 N PHE A 23 -2.657 -7.887 -3.517 1.00 0.00 N ATOM 325 CA PHE A 23 -3.271 -8.523 -2.356 1.00 0.00 C ATOM 326 C PHE A 23 -4.500 -9.328 -2.765 1.00 0.00 C ATOM 327 O PHE A 23 -4.665 -10.479 -2.359 1.00 0.00 O ATOM 328 CB PHE A 23 -3.660 -7.467 -1.318 1.00 0.00 C ATOM 329 CG PHE A 23 -4.375 -8.036 -0.126 1.00 0.00 C ATOM 330 CD1 PHE A 23 -5.756 -8.153 -0.120 1.00 0.00 C ATOM 331 CD2 PHE A 23 -3.666 -8.455 0.989 1.00 0.00 C ATOM 332 CE1 PHE A 23 -6.416 -8.674 0.977 1.00 0.00 C ATOM 333 CE2 PHE A 23 -4.321 -8.979 2.088 1.00 0.00 C ATOM 334 CZ PHE A 23 -5.697 -9.090 2.081 1.00 0.00 C ATOM 0 H PHE A 23 -2.476 -6.889 -3.405 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.543 -9.204 -1.916 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.761 -6.951 -0.981 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -4.297 -6.720 -1.792 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -6.323 -7.834 -0.982 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.589 -8.371 0.999 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -7.493 -8.756 0.971 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -3.757 -9.301 2.951 1.00 0.00 H new ATOM 0 HZ PHE A 23 -6.211 -9.501 2.937 1.00 0.00 H new ATOM 344 N LYS A 24 -5.361 -8.716 -3.570 1.00 0.00 N ATOM 345 CA LYS A 24 -6.576 -9.375 -4.035 1.00 0.00 C ATOM 346 C LYS A 24 -6.247 -10.476 -5.038 1.00 0.00 C ATOM 347 O LYS A 24 -6.831 -11.561 -4.998 1.00 0.00 O ATOM 348 CB LYS A 24 -7.522 -8.355 -4.673 1.00 0.00 C ATOM 349 CG LYS A 24 -8.778 -8.974 -5.260 1.00 0.00 C ATOM 350 CD LYS A 24 -9.331 -8.139 -6.402 1.00 0.00 C ATOM 351 CE LYS A 24 -10.228 -8.965 -7.313 1.00 0.00 C ATOM 352 NZ LYS A 24 -10.340 -8.365 -8.672 1.00 0.00 N ATOM 0 H LYS A 24 -5.240 -7.764 -3.915 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.067 -9.827 -3.173 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.807 -7.618 -3.923 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.989 -7.820 -5.459 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.556 -9.979 -5.618 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -9.534 -9.073 -4.481 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.895 -7.298 -5.999 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -8.507 -7.722 -6.981 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -9.831 -9.977 -7.394 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -11.220 -9.047 -6.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -10.959 -8.956 -9.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -10.743 -7.409 -8.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -9.397 -8.310 -9.106 1.00 0.00 H new ATOM 366 N ASP A 25 -5.310 -10.194 -5.935 1.00 0.00 N ATOM 367 CA ASP A 25 -4.902 -11.160 -6.947 1.00 0.00 C ATOM 368 C ASP A 25 -4.580 -12.509 -6.310 1.00 0.00 C ATOM 369 O ASP A 25 -5.167 -13.531 -6.665 1.00 0.00 O ATOM 370 CB ASP A 25 -3.686 -10.643 -7.717 1.00 0.00 C ATOM 371 CG ASP A 25 -4.019 -9.450 -8.590 1.00 0.00 C ATOM 372 OD1 ASP A 25 -5.111 -9.444 -9.197 1.00 0.00 O ATOM 373 OD2 ASP A 25 -3.189 -8.521 -8.666 1.00 0.00 O ATOM 0 H ASP A 25 -4.818 -9.302 -5.982 1.00 0.00 H new ATOM 0 HA ASP A 25 -5.731 -11.294 -7.642 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -2.903 -10.366 -7.011 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -3.286 -11.444 -8.338 1.00 0.00 H new ATOM 378 N LYS A 26 -3.642 -12.504 -5.369 1.00 0.00 N ATOM 379 CA LYS A 26 -3.241 -13.726 -4.682 1.00 0.00 C ATOM 380 C LYS A 26 -4.392 -14.288 -3.853 1.00 0.00 C ATOM 381 O LYS A 26 -4.482 -15.497 -3.637 1.00 0.00 O ATOM 382 CB LYS A 26 -2.034 -13.457 -3.780 1.00 0.00 C ATOM 383 CG LYS A 26 -0.703 -13.528 -4.508 1.00 0.00 C ATOM 384 CD LYS A 26 -0.432 -12.262 -5.303 1.00 0.00 C ATOM 385 CE LYS A 26 -0.975 -12.366 -6.720 1.00 0.00 C ATOM 386 NZ LYS A 26 0.005 -13.000 -7.645 1.00 0.00 N ATOM 0 H LYS A 26 -3.145 -11.667 -5.065 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.966 -14.463 -5.437 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.140 -12.470 -3.330 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.032 -14.181 -2.965 1.00 0.00 H new ATOM 0 HG2 LYS A 26 0.099 -13.684 -3.787 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.700 -14.387 -5.179 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.888 -11.410 -4.799 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.641 -12.075 -5.336 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.897 -12.947 -6.714 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.228 -11.371 -7.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.403 -13.052 -8.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.876 -12.432 -7.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.228 -13.959 -7.311 1.00 0.00 H new ATOM 400 N PHE A 27 -5.270 -13.403 -3.393 1.00 0.00 N ATOM 401 CA PHE A 27 -6.416 -13.811 -2.589 1.00 0.00 C ATOM 402 C PHE A 27 -7.198 -14.924 -3.281 1.00 0.00 C ATOM 403 O PHE A 27 -7.555 -15.925 -2.659 1.00 0.00 O ATOM 404 CB PHE A 27 -7.334 -12.615 -2.327 1.00 0.00 C ATOM 405 CG PHE A 27 -8.351 -12.865 -1.250 1.00 0.00 C ATOM 406 CD1 PHE A 27 -8.028 -12.675 0.084 1.00 0.00 C ATOM 407 CD2 PHE A 27 -9.630 -13.288 -1.572 1.00 0.00 C ATOM 408 CE1 PHE A 27 -8.962 -12.903 1.077 1.00 0.00 C ATOM 409 CE2 PHE A 27 -10.568 -13.517 -0.584 1.00 0.00 C ATOM 410 CZ PHE A 27 -10.233 -13.326 0.743 1.00 0.00 C ATOM 0 H PHE A 27 -5.210 -12.399 -3.563 1.00 0.00 H new ATOM 0 HA PHE A 27 -6.043 -14.190 -1.637 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -6.726 -11.754 -2.049 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -7.851 -12.355 -3.251 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -7.035 -12.345 0.351 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -9.897 -13.441 -2.607 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -8.698 -12.750 2.113 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -11.562 -13.845 -0.849 1.00 0.00 H new ATOM 0 HZ PHE A 27 -10.964 -13.507 1.517 1.00 0.00 H new ATOM 420 N ILE A 28 -7.461 -14.740 -4.571 1.00 0.00 N ATOM 421 CA ILE A 28 -8.199 -15.729 -5.347 1.00 0.00 C ATOM 422 C ILE A 28 -7.477 -17.071 -5.358 1.00 0.00 C ATOM 423 O ILE A 28 -7.993 -18.069 -4.855 1.00 0.00 O ATOM 424 CB ILE A 28 -8.410 -15.260 -6.799 1.00 0.00 C ATOM 425 CG1 ILE A 28 -9.156 -13.924 -6.824 1.00 0.00 C ATOM 426 CG2 ILE A 28 -9.172 -16.313 -7.590 1.00 0.00 C ATOM 427 CD1 ILE A 28 -8.958 -13.146 -8.106 1.00 0.00 C ATOM 0 H ILE A 28 -7.174 -13.916 -5.100 1.00 0.00 H new ATOM 0 HA ILE A 28 -9.170 -15.847 -4.866 1.00 0.00 H new ATOM 0 HB ILE A 28 -7.435 -15.118 -7.265 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -10.221 -14.109 -6.681 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -8.823 -13.315 -5.984 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -9.313 -15.967 -8.614 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -8.605 -17.244 -7.596 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -10.144 -16.483 -7.127 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -9.515 -12.211 -8.054 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -7.898 -12.930 -8.241 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -9.318 -13.736 -8.949 1.00 0.00 H new ATOM 439 N GLN A 29 -6.278 -17.087 -5.933 1.00 0.00 N ATOM 440 CA GLN A 29 -5.484 -18.309 -6.008 1.00 0.00 C ATOM 441 C GLN A 29 -5.362 -18.964 -4.636 1.00 0.00 C ATOM 442 O GLN A 29 -5.702 -20.135 -4.463 1.00 0.00 O ATOM 443 CB GLN A 29 -4.093 -18.003 -6.566 1.00 0.00 C ATOM 444 CG GLN A 29 -3.401 -16.840 -5.873 1.00 0.00 C ATOM 445 CD GLN A 29 -2.229 -16.302 -6.669 1.00 0.00 C ATOM 446 OE1 GLN A 29 -1.085 -16.340 -6.215 1.00 0.00 O ATOM 447 NE2 GLN A 29 -2.507 -15.792 -7.864 1.00 0.00 N ATOM 0 H GLN A 29 -5.836 -16.269 -6.353 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.992 -19.003 -6.677 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -3.470 -18.893 -6.474 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -4.178 -17.782 -7.630 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -4.122 -16.039 -5.708 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -3.052 -17.162 -4.892 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -3.469 -15.780 -8.202 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -1.758 -15.412 -8.443 1.00 0.00 H new ATOM 456 N HIS A 30 -4.874 -18.201 -3.663 1.00 0.00 N ATOM 457 CA HIS A 30 -4.707 -18.708 -2.305 1.00 0.00 C ATOM 458 C HIS A 30 -5.584 -17.934 -1.325 1.00 0.00 C ATOM 459 O HIS A 30 -5.141 -16.990 -0.670 1.00 0.00 O ATOM 460 CB HIS A 30 -3.242 -18.615 -1.880 1.00 0.00 C ATOM 461 CG HIS A 30 -2.326 -19.474 -2.695 1.00 0.00 C ATOM 462 ND1 HIS A 30 -2.202 -20.834 -2.503 1.00 0.00 N ATOM 463 CD2 HIS A 30 -1.488 -19.161 -3.711 1.00 0.00 C ATOM 464 CE1 HIS A 30 -1.326 -21.320 -3.365 1.00 0.00 C ATOM 465 NE2 HIS A 30 -0.878 -20.326 -4.109 1.00 0.00 N ATOM 0 H HIS A 30 -4.587 -17.230 -3.789 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.015 -19.754 -2.293 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.916 -17.578 -1.955 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.158 -18.901 -0.832 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -1.329 -18.179 -4.131 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -1.027 -22.355 -3.447 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -0.191 -20.409 -4.858 1.00 0.00 H new ATOM 473 N PRO A 31 -6.858 -18.340 -1.221 1.00 0.00 N ATOM 474 CA PRO A 31 -7.823 -17.698 -0.323 1.00 0.00 C ATOM 475 C PRO A 31 -7.515 -17.965 1.146 1.00 0.00 C ATOM 476 O PRO A 31 -7.133 -19.076 1.519 1.00 0.00 O ATOM 477 CB PRO A 31 -9.155 -18.341 -0.716 1.00 0.00 C ATOM 478 CG PRO A 31 -8.781 -19.663 -1.295 1.00 0.00 C ATOM 479 CD PRO A 31 -7.454 -19.458 -1.971 1.00 0.00 C ATOM 0 HA PRO A 31 -7.812 -16.613 -0.422 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -9.809 -18.458 0.148 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -9.692 -17.729 -1.441 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -8.710 -20.423 -0.517 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -9.533 -20.004 -2.007 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -6.834 -20.353 -1.919 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -7.574 -19.215 -3.027 1.00 0.00 H new ATOM 487 N LYS A 32 -7.683 -16.943 1.977 1.00 0.00 N ATOM 488 CA LYS A 32 -7.425 -17.066 3.406 1.00 0.00 C ATOM 489 C LYS A 32 -5.960 -17.405 3.667 1.00 0.00 C ATOM 490 O LYS A 32 -5.648 -18.229 4.526 1.00 0.00 O ATOM 491 CB LYS A 32 -8.325 -18.144 4.016 1.00 0.00 C ATOM 492 CG LYS A 32 -9.770 -17.707 4.181 1.00 0.00 C ATOM 493 CD LYS A 32 -10.587 -18.750 4.923 1.00 0.00 C ATOM 494 CE LYS A 32 -12.065 -18.651 4.577 1.00 0.00 C ATOM 495 NZ LYS A 32 -12.406 -19.444 3.364 1.00 0.00 N ATOM 0 H LYS A 32 -7.998 -16.018 1.684 1.00 0.00 H new ATOM 0 HA LYS A 32 -7.647 -16.107 3.874 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.293 -19.032 3.385 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -7.927 -18.430 4.990 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -9.806 -16.762 4.724 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -10.211 -17.528 3.200 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -10.220 -19.746 4.674 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -10.454 -18.621 5.997 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -12.659 -19.003 5.420 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -12.330 -17.606 4.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -13.422 -19.350 3.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -11.858 -19.092 2.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -12.177 -20.445 3.528 1.00 0.00 H new ATOM 509 N ASN A 33 -5.067 -16.764 2.921 1.00 0.00 N ATOM 510 CA ASN A 33 -3.635 -16.997 3.073 1.00 0.00 C ATOM 511 C ASN A 33 -2.876 -15.677 3.167 1.00 0.00 C ATOM 512 O ASN A 33 -2.307 -15.205 2.182 1.00 0.00 O ATOM 513 CB ASN A 33 -3.104 -17.821 1.899 1.00 0.00 C ATOM 514 CG ASN A 33 -3.166 -19.313 2.166 1.00 0.00 C ATOM 515 OD1 ASN A 33 -3.797 -20.062 1.421 1.00 0.00 O ATOM 516 ND2 ASN A 33 -2.508 -19.750 3.233 1.00 0.00 N ATOM 0 H ASN A 33 -5.309 -16.079 2.205 1.00 0.00 H new ATOM 0 HA ASN A 33 -3.479 -17.552 3.998 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.683 -17.590 1.005 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -2.073 -17.534 1.694 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -2.512 -20.744 3.463 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -1.998 -19.092 3.823 1.00 0.00 H new ATOM 523 N PHE A 34 -2.872 -15.085 4.357 1.00 0.00 N ATOM 524 CA PHE A 34 -2.183 -13.821 4.580 1.00 0.00 C ATOM 525 C PHE A 34 -0.688 -13.958 4.304 1.00 0.00 C ATOM 526 O PHE A 34 -0.132 -13.245 3.470 1.00 0.00 O ATOM 527 CB PHE A 34 -2.406 -13.339 6.015 1.00 0.00 C ATOM 528 CG PHE A 34 -3.855 -13.257 6.402 1.00 0.00 C ATOM 529 CD1 PHE A 34 -4.670 -12.266 5.879 1.00 0.00 C ATOM 530 CD2 PHE A 34 -4.401 -14.172 7.288 1.00 0.00 C ATOM 531 CE1 PHE A 34 -6.004 -12.188 6.233 1.00 0.00 C ATOM 532 CE2 PHE A 34 -5.735 -14.099 7.645 1.00 0.00 C ATOM 533 CZ PHE A 34 -6.537 -13.106 7.118 1.00 0.00 C ATOM 0 H PHE A 34 -3.339 -15.462 5.182 1.00 0.00 H new ATOM 0 HA PHE A 34 -2.596 -13.086 3.889 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -1.893 -14.014 6.700 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -1.950 -12.356 6.135 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -4.258 -11.546 5.187 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -3.778 -14.950 7.704 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -6.629 -11.411 5.819 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -6.149 -14.818 8.336 1.00 0.00 H new ATOM 0 HZ PHE A 34 -7.579 -13.047 7.397 1.00 0.00 H new ATOM 543 N GLY A 35 -0.045 -14.882 5.012 1.00 0.00 N ATOM 544 CA GLY A 35 1.379 -15.096 4.830 1.00 0.00 C ATOM 545 C GLY A 35 1.770 -15.188 3.368 1.00 0.00 C ATOM 546 O GLY A 35 2.546 -14.370 2.873 1.00 0.00 O ATOM 0 H GLY A 35 -0.484 -15.485 5.707 1.00 0.00 H new ATOM 0 HA2 GLY A 35 1.929 -14.280 5.299 1.00 0.00 H new ATOM 0 HA3 GLY A 35 1.673 -16.013 5.340 1.00 0.00 H new ATOM 550 N LEU A 36 1.232 -16.186 2.675 1.00 0.00 N ATOM 551 CA LEU A 36 1.530 -16.382 1.261 1.00 0.00 C ATOM 552 C LEU A 36 1.643 -15.043 0.537 1.00 0.00 C ATOM 553 O LEU A 36 2.700 -14.701 0.005 1.00 0.00 O ATOM 554 CB LEU A 36 0.446 -17.240 0.605 1.00 0.00 C ATOM 555 CG LEU A 36 0.817 -17.884 -0.731 1.00 0.00 C ATOM 556 CD1 LEU A 36 0.064 -19.191 -0.920 1.00 0.00 C ATOM 557 CD2 LEU A 36 0.531 -16.931 -1.881 1.00 0.00 C ATOM 0 H LEU A 36 0.588 -16.871 3.069 1.00 0.00 H new ATOM 0 HA LEU A 36 2.488 -16.897 1.185 1.00 0.00 H new ATOM 0 HB2 LEU A 36 0.166 -18.031 1.301 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -0.438 -16.620 0.454 1.00 0.00 H new ATOM 0 HG LEU A 36 1.885 -18.101 -0.723 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.341 -19.635 -1.876 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.319 -19.878 -0.113 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.009 -18.998 -0.906 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.801 -17.407 -2.824 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -0.530 -16.682 -1.892 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.116 -16.020 -1.753 1.00 0.00 H new ATOM 569 N ILE A 37 0.548 -14.290 0.522 1.00 0.00 N ATOM 570 CA ILE A 37 0.526 -12.990 -0.133 1.00 0.00 C ATOM 571 C ILE A 37 1.706 -12.130 0.310 1.00 0.00 C ATOM 572 O ILE A 37 2.469 -11.634 -0.517 1.00 0.00 O ATOM 573 CB ILE A 37 -0.783 -12.233 0.161 1.00 0.00 C ATOM 574 CG1 ILE A 37 -1.989 -13.071 -0.271 1.00 0.00 C ATOM 575 CG2 ILE A 37 -0.787 -10.885 -0.545 1.00 0.00 C ATOM 576 CD1 ILE A 37 -3.299 -12.589 0.311 1.00 0.00 C ATOM 0 H ILE A 37 -0.335 -14.559 0.956 1.00 0.00 H new ATOM 0 HA ILE A 37 0.597 -13.177 -1.205 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.851 -12.058 1.235 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -2.058 -13.060 -1.359 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -1.827 -14.107 0.028 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -1.719 -10.363 -0.327 1.00 0.00 H new ATOM 0 HG22 ILE A 37 0.054 -10.288 -0.194 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -0.700 -11.037 -1.621 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -4.109 -13.229 -0.038 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -3.249 -12.626 1.399 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -3.484 -11.563 -0.009 1.00 0.00 H new ATOM 588 N ALA A 38 1.849 -11.962 1.620 1.00 0.00 N ATOM 589 CA ALA A 38 2.938 -11.167 2.173 1.00 0.00 C ATOM 590 C ALA A 38 4.280 -11.590 1.586 1.00 0.00 C ATOM 591 O ALA A 38 5.062 -10.754 1.132 1.00 0.00 O ATOM 592 CB ALA A 38 2.962 -11.286 3.690 1.00 0.00 C ATOM 0 H ALA A 38 1.224 -12.366 2.318 1.00 0.00 H new ATOM 0 HA ALA A 38 2.766 -10.125 1.904 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.781 -10.687 4.089 1.00 0.00 H new ATOM 0 HB2 ALA A 38 2.017 -10.927 4.098 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.106 -12.329 3.971 1.00 0.00 H new ATOM 598 N SER A 39 4.542 -12.894 1.600 1.00 0.00 N ATOM 599 CA SER A 39 5.793 -13.427 1.073 1.00 0.00 C ATOM 600 C SER A 39 6.206 -12.691 -0.197 1.00 0.00 C ATOM 601 O SER A 39 7.352 -12.262 -0.335 1.00 0.00 O ATOM 602 CB SER A 39 5.652 -14.924 0.786 1.00 0.00 C ATOM 603 OG SER A 39 6.890 -15.484 0.386 1.00 0.00 O ATOM 0 H SER A 39 3.905 -13.600 1.970 1.00 0.00 H new ATOM 0 HA SER A 39 6.568 -13.279 1.825 1.00 0.00 H new ATOM 0 HB2 SER A 39 5.288 -15.436 1.677 1.00 0.00 H new ATOM 0 HB3 SER A 39 4.909 -15.079 0.004 1.00 0.00 H new ATOM 0 HG SER A 39 6.774 -16.441 0.210 1.00 0.00 H new ATOM 609 N TYR A 40 5.264 -12.547 -1.122 1.00 0.00 N ATOM 610 CA TYR A 40 5.529 -11.863 -2.383 1.00 0.00 C ATOM 611 C TYR A 40 5.807 -10.382 -2.152 1.00 0.00 C ATOM 612 O TYR A 40 6.811 -9.844 -2.622 1.00 0.00 O ATOM 613 CB TYR A 40 4.343 -12.028 -3.336 1.00 0.00 C ATOM 614 CG TYR A 40 4.241 -13.410 -3.940 1.00 0.00 C ATOM 615 CD1 TYR A 40 5.282 -13.939 -4.694 1.00 0.00 C ATOM 616 CD2 TYR A 40 3.103 -14.188 -3.759 1.00 0.00 C ATOM 617 CE1 TYR A 40 5.193 -15.201 -5.249 1.00 0.00 C ATOM 618 CE2 TYR A 40 3.006 -15.451 -4.309 1.00 0.00 C ATOM 619 CZ TYR A 40 4.053 -15.953 -5.053 1.00 0.00 C ATOM 620 OH TYR A 40 3.959 -17.212 -5.604 1.00 0.00 O ATOM 0 H TYR A 40 4.310 -12.894 -1.023 1.00 0.00 H new ATOM 0 HA TYR A 40 6.414 -12.314 -2.832 1.00 0.00 H new ATOM 0 HB2 TYR A 40 3.421 -11.807 -2.798 1.00 0.00 H new ATOM 0 HB3 TYR A 40 4.427 -11.295 -4.138 1.00 0.00 H new ATOM 0 HD1 TYR A 40 6.176 -13.353 -4.849 1.00 0.00 H new ATOM 0 HD2 TYR A 40 2.280 -13.798 -3.178 1.00 0.00 H new ATOM 0 HE1 TYR A 40 6.011 -15.597 -5.833 1.00 0.00 H new ATOM 0 HE2 TYR A 40 2.115 -16.042 -4.157 1.00 0.00 H new ATOM 0 HH TYR A 40 3.093 -17.607 -5.371 1.00 0.00 H new ATOM 630 N LEU A 41 4.910 -9.724 -1.424 1.00 0.00 N ATOM 631 CA LEU A 41 5.057 -8.303 -1.128 1.00 0.00 C ATOM 632 C LEU A 41 6.247 -8.059 -0.205 1.00 0.00 C ATOM 633 O LEU A 41 6.119 -8.122 1.017 1.00 0.00 O ATOM 634 CB LEU A 41 3.780 -7.761 -0.486 1.00 0.00 C ATOM 635 CG LEU A 41 2.541 -7.727 -1.382 1.00 0.00 C ATOM 636 CD1 LEU A 41 1.289 -7.482 -0.553 1.00 0.00 C ATOM 637 CD2 LEU A 41 2.688 -6.659 -2.456 1.00 0.00 C ATOM 0 H LEU A 41 4.073 -10.152 -1.028 1.00 0.00 H new ATOM 0 HA LEU A 41 5.235 -7.778 -2.067 1.00 0.00 H new ATOM 0 HB2 LEU A 41 3.553 -8.367 0.391 1.00 0.00 H new ATOM 0 HB3 LEU A 41 3.976 -6.749 -0.133 1.00 0.00 H new ATOM 0 HG LEU A 41 2.444 -8.696 -1.872 1.00 0.00 H new ATOM 0 HD11 LEU A 41 0.418 -7.461 -1.207 1.00 0.00 H new ATOM 0 HD12 LEU A 41 1.174 -8.282 0.178 1.00 0.00 H new ATOM 0 HD13 LEU A 41 1.377 -6.527 -0.035 1.00 0.00 H new ATOM 0 HD21 LEU A 41 1.797 -6.649 -3.084 1.00 0.00 H new ATOM 0 HD22 LEU A 41 2.810 -5.684 -1.985 1.00 0.00 H new ATOM 0 HD23 LEU A 41 3.562 -6.878 -3.070 1.00 0.00 H new ATOM 649 N GLU A 42 7.403 -7.781 -0.799 1.00 0.00 N ATOM 650 CA GLU A 42 8.615 -7.527 -0.029 1.00 0.00 C ATOM 651 C GLU A 42 8.486 -6.238 0.778 1.00 0.00 C ATOM 652 O GLU A 42 8.824 -6.198 1.962 1.00 0.00 O ATOM 653 CB GLU A 42 9.828 -7.440 -0.958 1.00 0.00 C ATOM 654 CG GLU A 42 9.761 -6.282 -1.940 1.00 0.00 C ATOM 655 CD GLU A 42 10.704 -6.457 -3.114 1.00 0.00 C ATOM 656 OE1 GLU A 42 10.515 -7.418 -3.890 1.00 0.00 O ATOM 657 OE2 GLU A 42 11.632 -5.633 -3.257 1.00 0.00 O ATOM 0 H GLU A 42 7.526 -7.726 -1.810 1.00 0.00 H new ATOM 0 HA GLU A 42 8.755 -8.357 0.663 1.00 0.00 H new ATOM 0 HB2 GLU A 42 10.731 -7.342 -0.355 1.00 0.00 H new ATOM 0 HB3 GLU A 42 9.916 -8.373 -1.515 1.00 0.00 H new ATOM 0 HG2 GLU A 42 8.741 -6.183 -2.310 1.00 0.00 H new ATOM 0 HG3 GLU A 42 10.003 -5.355 -1.420 1.00 0.00 H new ATOM 664 N ARG A 43 7.996 -5.188 0.130 1.00 0.00 N ATOM 665 CA ARG A 43 7.824 -3.896 0.786 1.00 0.00 C ATOM 666 C ARG A 43 7.006 -4.042 2.066 1.00 0.00 C ATOM 667 O ARG A 43 7.487 -3.746 3.160 1.00 0.00 O ATOM 668 CB ARG A 43 7.140 -2.907 -0.159 1.00 0.00 C ATOM 669 CG ARG A 43 8.110 -2.129 -1.033 1.00 0.00 C ATOM 670 CD ARG A 43 7.469 -1.722 -2.351 1.00 0.00 C ATOM 671 NE ARG A 43 8.396 -0.984 -3.205 1.00 0.00 N ATOM 672 CZ ARG A 43 8.828 0.242 -2.933 1.00 0.00 C ATOM 673 NH1 ARG A 43 8.419 0.864 -1.836 1.00 0.00 N ATOM 674 NH2 ARG A 43 9.671 0.849 -3.760 1.00 0.00 N ATOM 0 H ARG A 43 7.711 -5.205 -0.849 1.00 0.00 H new ATOM 0 HA ARG A 43 8.811 -3.515 1.047 1.00 0.00 H new ATOM 0 HB2 ARG A 43 6.444 -3.450 -0.798 1.00 0.00 H new ATOM 0 HB3 ARG A 43 6.550 -2.204 0.429 1.00 0.00 H new ATOM 0 HG2 ARG A 43 8.447 -1.239 -0.501 1.00 0.00 H new ATOM 0 HG3 ARG A 43 8.993 -2.737 -1.229 1.00 0.00 H new ATOM 0 HD2 ARG A 43 7.123 -2.612 -2.876 1.00 0.00 H new ATOM 0 HD3 ARG A 43 6.591 -1.107 -2.153 1.00 0.00 H new ATOM 0 HE ARG A 43 8.730 -1.435 -4.057 1.00 0.00 H new ATOM 0 HH11 ARG A 43 7.771 0.401 -1.199 1.00 0.00 H new ATOM 0 HH12 ARG A 43 8.752 1.806 -1.629 1.00 0.00 H new ATOM 0 HH21 ARG A 43 9.987 0.374 -4.605 1.00 0.00 H new ATOM 0 HH22 ARG A 43 10.002 1.791 -3.550 1.00 0.00 H new ATOM 688 N LYS A 44 5.767 -4.499 1.921 1.00 0.00 N ATOM 689 CA LYS A 44 4.882 -4.686 3.065 1.00 0.00 C ATOM 690 C LYS A 44 5.337 -5.865 3.919 1.00 0.00 C ATOM 691 O LYS A 44 6.290 -6.563 3.573 1.00 0.00 O ATOM 692 CB LYS A 44 3.444 -4.910 2.591 1.00 0.00 C ATOM 693 CG LYS A 44 2.876 -3.746 1.797 1.00 0.00 C ATOM 694 CD LYS A 44 2.267 -2.694 2.708 1.00 0.00 C ATOM 695 CE LYS A 44 1.775 -1.491 1.919 1.00 0.00 C ATOM 696 NZ LYS A 44 1.578 -0.299 2.790 1.00 0.00 N ATOM 0 H LYS A 44 5.353 -4.747 1.022 1.00 0.00 H new ATOM 0 HA LYS A 44 4.921 -3.783 3.675 1.00 0.00 H new ATOM 0 HB2 LYS A 44 3.409 -5.809 1.976 1.00 0.00 H new ATOM 0 HB3 LYS A 44 2.809 -5.092 3.458 1.00 0.00 H new ATOM 0 HG2 LYS A 44 3.665 -3.295 1.196 1.00 0.00 H new ATOM 0 HG3 LYS A 44 2.118 -4.112 1.105 1.00 0.00 H new ATOM 0 HD2 LYS A 44 1.437 -3.130 3.265 1.00 0.00 H new ATOM 0 HD3 LYS A 44 3.008 -2.372 3.440 1.00 0.00 H new ATOM 0 HE2 LYS A 44 2.493 -1.253 1.135 1.00 0.00 H new ATOM 0 HE3 LYS A 44 0.835 -1.740 1.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 1.242 0.500 2.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 0.874 -0.518 3.523 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 2.480 -0.046 3.241 1.00 0.00 H new ATOM 710 N SER A 45 4.648 -6.081 5.035 1.00 0.00 N ATOM 711 CA SER A 45 4.984 -7.175 5.940 1.00 0.00 C ATOM 712 C SER A 45 3.769 -8.064 6.191 1.00 0.00 C ATOM 713 O SER A 45 2.629 -7.649 5.985 1.00 0.00 O ATOM 714 CB SER A 45 5.509 -6.624 7.267 1.00 0.00 C ATOM 715 OG SER A 45 6.435 -7.518 7.859 1.00 0.00 O ATOM 0 H SER A 45 3.855 -5.514 5.334 1.00 0.00 H new ATOM 0 HA SER A 45 5.763 -7.776 5.471 1.00 0.00 H new ATOM 0 HB2 SER A 45 5.987 -5.658 7.100 1.00 0.00 H new ATOM 0 HB3 SER A 45 4.676 -6.454 7.949 1.00 0.00 H new ATOM 0 HG SER A 45 6.757 -7.142 8.705 1.00 0.00 H new ATOM 721 N VAL A 46 4.024 -9.290 6.637 1.00 0.00 N ATOM 722 CA VAL A 46 2.953 -10.240 6.918 1.00 0.00 C ATOM 723 C VAL A 46 1.832 -9.583 7.716 1.00 0.00 C ATOM 724 O VAL A 46 0.676 -9.542 7.293 1.00 0.00 O ATOM 725 CB VAL A 46 3.475 -11.460 7.697 1.00 0.00 C ATOM 726 CG1 VAL A 46 2.406 -11.990 8.641 1.00 0.00 C ATOM 727 CG2 VAL A 46 3.935 -12.547 6.737 1.00 0.00 C ATOM 0 H VAL A 46 4.963 -9.649 6.812 1.00 0.00 H new ATOM 0 HA VAL A 46 2.564 -10.573 5.956 1.00 0.00 H new ATOM 0 HB VAL A 46 4.331 -11.148 8.295 1.00 0.00 H new ATOM 0 HG11 VAL A 46 2.794 -12.853 9.183 1.00 0.00 H new ATOM 0 HG12 VAL A 46 2.128 -11.211 9.351 1.00 0.00 H new ATOM 0 HG13 VAL A 46 1.528 -12.287 8.067 1.00 0.00 H new ATOM 0 HG21 VAL A 46 4.301 -13.403 7.305 1.00 0.00 H new ATOM 0 HG22 VAL A 46 3.098 -12.858 6.111 1.00 0.00 H new ATOM 0 HG23 VAL A 46 4.736 -12.160 6.106 1.00 0.00 H new ATOM 737 N PRO A 47 2.179 -9.055 8.899 1.00 0.00 N ATOM 738 CA PRO A 47 1.216 -8.389 9.782 1.00 0.00 C ATOM 739 C PRO A 47 0.738 -7.055 9.217 1.00 0.00 C ATOM 740 O PRO A 47 -0.122 -6.396 9.800 1.00 0.00 O ATOM 741 CB PRO A 47 2.011 -8.168 11.071 1.00 0.00 C ATOM 742 CG PRO A 47 3.435 -8.128 10.636 1.00 0.00 C ATOM 743 CD PRO A 47 3.538 -9.066 9.466 1.00 0.00 C ATOM 0 HA PRO A 47 0.311 -8.981 9.919 1.00 0.00 H new ATOM 0 HB2 PRO A 47 1.720 -7.239 11.561 1.00 0.00 H new ATOM 0 HB3 PRO A 47 1.838 -8.973 11.786 1.00 0.00 H new ATOM 0 HG2 PRO A 47 3.728 -7.117 10.352 1.00 0.00 H new ATOM 0 HG3 PRO A 47 4.098 -8.437 11.444 1.00 0.00 H new ATOM 0 HD2 PRO A 47 4.278 -8.725 8.742 1.00 0.00 H new ATOM 0 HD3 PRO A 47 3.835 -10.067 9.779 1.00 0.00 H new ATOM 751 N ASP A 48 1.299 -6.665 8.078 1.00 0.00 N ATOM 752 CA ASP A 48 0.928 -5.411 7.433 1.00 0.00 C ATOM 753 C ASP A 48 -0.314 -5.592 6.566 1.00 0.00 C ATOM 754 O ASP A 48 -1.210 -4.747 6.563 1.00 0.00 O ATOM 755 CB ASP A 48 2.087 -4.888 6.582 1.00 0.00 C ATOM 756 CG ASP A 48 2.056 -3.380 6.426 1.00 0.00 C ATOM 757 OD1 ASP A 48 0.965 -2.834 6.156 1.00 0.00 O ATOM 758 OD2 ASP A 48 3.122 -2.746 6.573 1.00 0.00 O ATOM 0 H ASP A 48 2.013 -7.199 7.582 1.00 0.00 H new ATOM 0 HA ASP A 48 0.702 -4.683 8.212 1.00 0.00 H new ATOM 0 HB2 ASP A 48 3.032 -5.184 7.039 1.00 0.00 H new ATOM 0 HB3 ASP A 48 2.050 -5.353 5.597 1.00 0.00 H new ATOM 763 N CYS A 49 -0.360 -6.698 5.831 1.00 0.00 N ATOM 764 CA CYS A 49 -1.491 -6.990 4.958 1.00 0.00 C ATOM 765 C CYS A 49 -2.728 -7.352 5.774 1.00 0.00 C ATOM 766 O CYS A 49 -3.820 -6.841 5.525 1.00 0.00 O ATOM 767 CB CYS A 49 -1.144 -8.132 4.002 1.00 0.00 C ATOM 768 SG CYS A 49 0.206 -7.754 2.860 1.00 0.00 S ATOM 0 H CYS A 49 0.373 -7.407 5.823 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.710 -6.094 4.377 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.876 -9.012 4.587 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.032 -8.391 3.425 1.00 0.00 H new ATOM 0 HG CYS A 49 0.569 -8.839 2.243 1.00 0.00 H new ATOM 774 N VAL A 50 -2.550 -8.239 6.748 1.00 0.00 N ATOM 775 CA VAL A 50 -3.651 -8.670 7.601 1.00 0.00 C ATOM 776 C VAL A 50 -4.572 -7.503 7.941 1.00 0.00 C ATOM 777 O VAL A 50 -5.796 -7.623 7.870 1.00 0.00 O ATOM 778 CB VAL A 50 -3.136 -9.300 8.908 1.00 0.00 C ATOM 779 CG1 VAL A 50 -2.192 -8.347 9.625 1.00 0.00 C ATOM 780 CG2 VAL A 50 -4.300 -9.688 9.807 1.00 0.00 C ATOM 0 H VAL A 50 -1.653 -8.673 6.966 1.00 0.00 H new ATOM 0 HA VAL A 50 -4.210 -9.420 7.041 1.00 0.00 H new ATOM 0 HB VAL A 50 -2.581 -10.205 8.661 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -1.838 -8.810 10.546 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -1.341 -8.125 8.981 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -2.719 -7.423 9.862 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -3.918 -10.132 10.726 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -4.885 -8.800 10.048 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -4.933 -10.410 9.291 1.00 0.00 H new ATOM 790 N LEU A 51 -3.977 -6.374 8.310 1.00 0.00 N ATOM 791 CA LEU A 51 -4.744 -5.184 8.661 1.00 0.00 C ATOM 792 C LEU A 51 -5.554 -4.688 7.468 1.00 0.00 C ATOM 793 O LEU A 51 -6.747 -4.407 7.588 1.00 0.00 O ATOM 794 CB LEU A 51 -3.809 -4.078 9.153 1.00 0.00 C ATOM 795 CG LEU A 51 -3.529 -4.054 10.656 1.00 0.00 C ATOM 796 CD1 LEU A 51 -2.889 -5.360 11.100 1.00 0.00 C ATOM 797 CD2 LEU A 51 -2.640 -2.873 11.015 1.00 0.00 C ATOM 0 H LEU A 51 -2.966 -6.258 8.374 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.435 -5.449 9.461 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -2.858 -4.174 8.628 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -4.235 -3.116 8.868 1.00 0.00 H new ATOM 0 HG LEU A 51 -4.478 -3.941 11.181 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -2.697 -5.325 12.172 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -3.562 -6.189 10.879 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -1.949 -5.504 10.567 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -2.452 -2.872 12.089 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -1.693 -2.954 10.481 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -3.137 -1.945 10.733 1.00 0.00 H new ATOM 809 N TYR A 52 -4.899 -4.582 6.317 1.00 0.00 N ATOM 810 CA TYR A 52 -5.559 -4.119 5.102 1.00 0.00 C ATOM 811 C TYR A 52 -6.901 -4.819 4.910 1.00 0.00 C ATOM 812 O TYR A 52 -7.901 -4.188 4.572 1.00 0.00 O ATOM 813 CB TYR A 52 -4.664 -4.363 3.886 1.00 0.00 C ATOM 814 CG TYR A 52 -5.321 -4.010 2.570 1.00 0.00 C ATOM 815 CD1 TYR A 52 -5.670 -2.698 2.276 1.00 0.00 C ATOM 816 CD2 TYR A 52 -5.592 -4.988 1.622 1.00 0.00 C ATOM 817 CE1 TYR A 52 -6.270 -2.370 1.076 1.00 0.00 C ATOM 818 CE2 TYR A 52 -6.191 -4.669 0.418 1.00 0.00 C ATOM 819 CZ TYR A 52 -6.528 -3.359 0.150 1.00 0.00 C ATOM 820 OH TYR A 52 -7.126 -3.038 -1.047 1.00 0.00 O ATOM 0 H TYR A 52 -3.912 -4.810 6.200 1.00 0.00 H new ATOM 0 HA TYR A 52 -5.740 -3.049 5.202 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -3.750 -3.779 3.995 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -4.371 -5.413 3.866 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -5.469 -1.921 2.998 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -5.330 -6.015 1.829 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -6.536 -1.345 0.864 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -6.394 -5.441 -0.309 1.00 0.00 H new ATOM 0 HH TYR A 52 -7.236 -3.849 -1.586 1.00 0.00 H new ATOM 830 N TYR A 53 -6.913 -6.130 5.128 1.00 0.00 N ATOM 831 CA TYR A 53 -8.130 -6.918 4.977 1.00 0.00 C ATOM 832 C TYR A 53 -9.238 -6.389 5.882 1.00 0.00 C ATOM 833 O TYR A 53 -10.386 -6.248 5.460 1.00 0.00 O ATOM 834 CB TYR A 53 -7.853 -8.389 5.298 1.00 0.00 C ATOM 835 CG TYR A 53 -9.078 -9.151 5.747 1.00 0.00 C ATOM 836 CD1 TYR A 53 -9.425 -9.217 7.091 1.00 0.00 C ATOM 837 CD2 TYR A 53 -9.889 -9.807 4.829 1.00 0.00 C ATOM 838 CE1 TYR A 53 -10.544 -9.914 7.507 1.00 0.00 C ATOM 839 CE2 TYR A 53 -11.010 -10.504 5.235 1.00 0.00 C ATOM 840 CZ TYR A 53 -11.333 -10.556 6.575 1.00 0.00 C ATOM 841 OH TYR A 53 -12.448 -11.250 6.984 1.00 0.00 O ATOM 0 H TYR A 53 -6.094 -6.669 5.410 1.00 0.00 H new ATOM 0 HA TYR A 53 -8.460 -6.834 3.942 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -7.438 -8.873 4.414 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -7.094 -8.445 6.078 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -8.810 -8.715 7.823 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -9.638 -9.771 3.779 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -10.799 -9.956 8.556 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -11.630 -11.006 4.507 1.00 0.00 H new ATOM 0 HH TYR A 53 -12.893 -11.642 6.204 1.00 0.00 H new ATOM 851 N TYR A 54 -8.885 -6.097 7.129 1.00 0.00 N ATOM 852 CA TYR A 54 -9.848 -5.584 8.096 1.00 0.00 C ATOM 853 C TYR A 54 -10.370 -4.215 7.671 1.00 0.00 C ATOM 854 O TYR A 54 -11.578 -3.971 7.667 1.00 0.00 O ATOM 855 CB TYR A 54 -9.211 -5.491 9.483 1.00 0.00 C ATOM 856 CG TYR A 54 -8.969 -6.837 10.129 1.00 0.00 C ATOM 857 CD1 TYR A 54 -10.022 -7.703 10.393 1.00 0.00 C ATOM 858 CD2 TYR A 54 -7.685 -7.242 10.475 1.00 0.00 C ATOM 859 CE1 TYR A 54 -9.806 -8.932 10.984 1.00 0.00 C ATOM 860 CE2 TYR A 54 -7.459 -8.472 11.065 1.00 0.00 C ATOM 861 CZ TYR A 54 -8.523 -9.312 11.318 1.00 0.00 C ATOM 862 OH TYR A 54 -8.302 -10.538 11.906 1.00 0.00 O ATOM 0 H TYR A 54 -7.939 -6.207 7.494 1.00 0.00 H new ATOM 0 HA TYR A 54 -10.688 -6.277 8.136 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -8.263 -4.960 9.403 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -9.856 -4.897 10.131 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -11.028 -7.410 10.131 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -6.850 -6.585 10.280 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -10.637 -9.592 11.184 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -6.455 -8.773 11.326 1.00 0.00 H new ATOM 0 HH TYR A 54 -7.344 -10.651 12.076 1.00 0.00 H new ATOM 872 N LEU A 55 -9.452 -3.324 7.314 1.00 0.00 N ATOM 873 CA LEU A 55 -9.817 -1.978 6.886 1.00 0.00 C ATOM 874 C LEU A 55 -10.857 -2.024 5.771 1.00 0.00 C ATOM 875 O LEU A 55 -11.855 -1.303 5.807 1.00 0.00 O ATOM 876 CB LEU A 55 -8.578 -1.218 6.411 1.00 0.00 C ATOM 877 CG LEU A 55 -7.384 -1.217 7.367 1.00 0.00 C ATOM 878 CD1 LEU A 55 -6.097 -0.921 6.613 1.00 0.00 C ATOM 879 CD2 LEU A 55 -7.596 -0.205 8.483 1.00 0.00 C ATOM 0 H LEU A 55 -8.449 -3.509 7.312 1.00 0.00 H new ATOM 0 HA LEU A 55 -10.249 -1.457 7.740 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -8.257 -1.645 5.461 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -8.863 -0.184 6.216 1.00 0.00 H new ATOM 0 HG LEU A 55 -7.299 -2.208 7.814 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -5.258 -0.924 7.309 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -5.939 -1.683 5.850 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -6.170 0.057 6.138 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -6.737 -0.218 9.154 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -7.707 0.791 8.055 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -8.496 -0.462 9.041 1.00 0.00 H new ATOM 891 N THR A 56 -10.619 -2.880 4.782 1.00 0.00 N ATOM 892 CA THR A 56 -11.535 -3.022 3.657 1.00 0.00 C ATOM 893 C THR A 56 -11.898 -4.484 3.424 1.00 0.00 C ATOM 894 O THR A 56 -11.431 -5.106 2.470 1.00 0.00 O ATOM 895 CB THR A 56 -10.930 -2.443 2.364 1.00 0.00 C ATOM 896 OG1 THR A 56 -9.554 -2.822 2.254 1.00 0.00 O ATOM 897 CG2 THR A 56 -11.046 -0.926 2.344 1.00 0.00 C ATOM 0 H THR A 56 -9.799 -3.485 4.737 1.00 0.00 H new ATOM 0 HA THR A 56 -12.436 -2.463 3.911 1.00 0.00 H new ATOM 0 HB THR A 56 -11.486 -2.846 1.517 1.00 0.00 H new ATOM 0 HG1 THR A 56 -9.483 -3.799 2.256 1.00 0.00 H new ATOM 0 HG21 THR A 56 -10.612 -0.540 1.422 1.00 0.00 H new ATOM 0 HG22 THR A 56 -12.097 -0.641 2.398 1.00 0.00 H new ATOM 0 HG23 THR A 56 -10.512 -0.509 3.198 1.00 0.00 H new