USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 317 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 Single : A 22 ASN : amide:sc= 0.44 K(o=0.44,f=-2.6!) USER MOD Single : A 26 GLN : amide:sc= -0.0023 K(o=-0.0023,f=-0.82) USER MOD Single : A 27 HIS : no HE2:sc= 0.053 K(o=0.053,f=-2.4!) USER MOD Single : A 28 SER OG : rot 180:sc= 0.348 USER MOD Single : A 44 HIS : no HD1:sc= -0.86 K(o=-0.86,f=0) USER MOD Single : A 52 CYS SG : rot 14:sc= -4.83! USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HD1:sc= -0.455 X(o=-0.46,f=-0.46) USER MOD ----------------------------------------------------------------- ATOM 205 N PHE A 17 -4.274 1.847 -22.221 1.00 33.31 N ATOM 206 CA PHE A 17 -3.677 2.500 -21.051 1.00 3.42 C ATOM 207 C PHE A 17 -2.282 3.066 -21.327 1.00 71.15 C ATOM 208 O PHE A 17 -1.480 2.435 -22.012 1.00 4.05 O ATOM 209 CB PHE A 17 -3.593 1.530 -19.855 1.00 25.25 C ATOM 210 CG PHE A 17 -4.921 1.219 -19.201 1.00 23.11 C ATOM 211 CD1 PHE A 17 -5.620 2.206 -18.517 1.00 74.21 C ATOM 212 CD2 PHE A 17 -5.471 -0.054 -19.276 1.00 3.25 C ATOM 213 CE1 PHE A 17 -6.834 1.927 -17.920 1.00 70.22 C ATOM 214 CE2 PHE A 17 -6.687 -0.336 -18.681 1.00 25.21 C ATOM 215 CZ PHE A 17 -7.369 0.656 -18.003 1.00 45.40 C ATOM 0 HA PHE A 17 -4.338 3.333 -20.812 1.00 3.42 H new ATOM 0 HB2 PHE A 17 -3.142 0.597 -20.192 1.00 25.25 H new ATOM 0 HB3 PHE A 17 -2.925 1.955 -19.106 1.00 25.25 H new ATOM 0 HD1 PHE A 17 -5.209 3.203 -18.451 1.00 74.21 H new ATOM 0 HD2 PHE A 17 -4.943 -0.833 -19.805 1.00 3.25 H new ATOM 0 HE1 PHE A 17 -7.365 2.703 -17.388 1.00 70.22 H new ATOM 0 HE2 PHE A 17 -7.103 -1.330 -18.746 1.00 25.21 H new ATOM 0 HZ PHE A 17 -8.319 0.438 -17.538 1.00 45.40 H new ATOM 225 N PHE A 18 -2.013 4.256 -20.808 1.00 10.51 N ATOM 226 CA PHE A 18 -0.659 4.635 -20.411 1.00 50.04 C ATOM 227 C PHE A 18 -0.786 5.643 -19.271 1.00 10.14 C ATOM 228 O PHE A 18 -1.549 6.605 -19.389 1.00 64.22 O ATOM 229 CB PHE A 18 0.156 5.199 -21.592 1.00 0.03 C ATOM 230 CG PHE A 18 -0.143 6.632 -21.961 1.00 53.34 C ATOM 231 CD1 PHE A 18 -1.369 6.990 -22.501 1.00 61.11 C ATOM 232 CD2 PHE A 18 0.820 7.617 -21.788 1.00 52.42 C ATOM 233 CE1 PHE A 18 -1.628 8.298 -22.860 1.00 74.44 C ATOM 234 CE2 PHE A 18 0.564 8.926 -22.142 1.00 42.02 C ATOM 235 CZ PHE A 18 -0.661 9.266 -22.681 1.00 11.54 C ATOM 0 H PHE A 18 -2.715 4.979 -20.651 1.00 10.51 H new ATOM 0 HA PHE A 18 -0.107 3.756 -20.077 1.00 50.04 H new ATOM 0 HB2 PHE A 18 1.216 5.117 -21.351 1.00 0.03 H new ATOM 0 HB3 PHE A 18 -0.022 4.572 -22.466 1.00 0.03 H new ATOM 0 HD1 PHE A 18 -2.130 6.237 -22.642 1.00 61.11 H new ATOM 0 HD2 PHE A 18 1.781 7.356 -21.371 1.00 52.42 H new ATOM 0 HE1 PHE A 18 -2.587 8.563 -23.281 1.00 74.44 H new ATOM 0 HE2 PHE A 18 1.320 9.683 -21.998 1.00 42.02 H new ATOM 0 HZ PHE A 18 -0.862 10.289 -22.962 1.00 11.54 H new ATOM 245 N VAL A 19 -0.060 5.435 -18.168 1.00 64.01 N ATOM 246 CA VAL A 19 -0.240 6.278 -16.972 1.00 61.04 C ATOM 247 C VAL A 19 0.997 6.268 -16.071 1.00 43.40 C ATOM 248 O VAL A 19 1.402 5.212 -15.545 1.00 52.44 O ATOM 249 CB VAL A 19 -1.454 5.834 -16.093 1.00 53.32 C ATOM 250 CG1 VAL A 19 -1.684 6.831 -14.952 1.00 65.33 C ATOM 251 CG2 VAL A 19 -2.734 5.659 -16.904 1.00 2.33 C ATOM 0 H VAL A 19 0.646 4.705 -18.074 1.00 64.01 H new ATOM 0 HA VAL A 19 -0.418 7.278 -17.366 1.00 61.04 H new ATOM 0 HB VAL A 19 -1.201 4.859 -15.677 1.00 53.32 H new ATOM 0 HG11 VAL A 19 -2.533 6.506 -14.350 1.00 65.33 H new ATOM 0 HG12 VAL A 19 -0.793 6.879 -14.326 1.00 65.33 H new ATOM 0 HG13 VAL A 19 -1.890 7.818 -15.367 1.00 65.33 H new ATOM 0 HG21 VAL A 19 -3.544 5.350 -16.243 1.00 2.33 H new ATOM 0 HG22 VAL A 19 -2.995 6.604 -17.381 1.00 2.33 H new ATOM 0 HG23 VAL A 19 -2.579 4.898 -17.668 1.00 2.33 H new ATOM 261 N LEU A 20 1.568 7.450 -15.865 1.00 71.33 N ATOM 262 CA LEU A 20 2.644 7.634 -14.899 1.00 52.24 C ATOM 263 C LEU A 20 2.060 8.135 -13.583 1.00 2.41 C ATOM 264 O LEU A 20 1.286 9.102 -13.560 1.00 61.32 O ATOM 265 CB LEU A 20 3.690 8.630 -15.418 1.00 34.34 C ATOM 266 CG LEU A 20 4.846 8.940 -14.443 1.00 23.03 C ATOM 267 CD1 LEU A 20 5.630 7.676 -14.104 1.00 45.00 C ATOM 268 CD2 LEU A 20 5.773 10.006 -15.020 1.00 31.20 C ATOM 0 H LEU A 20 1.300 8.301 -16.359 1.00 71.33 H new ATOM 0 HA LEU A 20 3.139 6.675 -14.744 1.00 52.24 H new ATOM 0 HB2 LEU A 20 4.112 8.239 -16.344 1.00 34.34 H new ATOM 0 HB3 LEU A 20 3.186 9.564 -15.667 1.00 34.34 H new ATOM 0 HG LEU A 20 4.410 9.327 -13.522 1.00 23.03 H new ATOM 0 HD11 LEU A 20 6.438 7.923 -13.416 1.00 45.00 H new ATOM 0 HD12 LEU A 20 4.965 6.950 -13.637 1.00 45.00 H new ATOM 0 HD13 LEU A 20 6.048 7.251 -15.017 1.00 45.00 H new ATOM 0 HD21 LEU A 20 6.579 10.207 -14.315 1.00 31.20 H new ATOM 0 HD22 LEU A 20 6.194 9.652 -15.961 1.00 31.20 H new ATOM 0 HD23 LEU A 20 5.209 10.922 -15.197 1.00 31.20 H new ATOM 280 N VAL A 21 2.417 7.466 -12.495 1.00 52.14 N ATOM 281 CA VAL A 21 1.967 7.854 -11.168 1.00 71.23 C ATOM 282 C VAL A 21 3.163 8.160 -10.272 1.00 12.22 C ATOM 283 O VAL A 21 4.074 7.343 -10.121 1.00 72.33 O ATOM 284 CB VAL A 21 1.104 6.745 -10.509 1.00 12.52 C ATOM 285 CG1 VAL A 21 0.599 7.181 -9.132 1.00 73.44 C ATOM 286 CG2 VAL A 21 -0.064 6.359 -11.417 1.00 14.24 C ATOM 0 H VAL A 21 3.022 6.645 -12.508 1.00 52.14 H new ATOM 0 HA VAL A 21 1.352 8.747 -11.282 1.00 71.23 H new ATOM 0 HB VAL A 21 1.736 5.868 -10.370 1.00 12.52 H new ATOM 0 HG11 VAL A 21 -0.002 6.383 -8.696 1.00 73.44 H new ATOM 0 HG12 VAL A 21 1.449 7.391 -8.483 1.00 73.44 H new ATOM 0 HG13 VAL A 21 -0.010 8.079 -9.235 1.00 73.44 H new ATOM 0 HG21 VAL A 21 -0.656 5.580 -10.937 1.00 14.24 H new ATOM 0 HG22 VAL A 21 -0.690 7.233 -11.596 1.00 14.24 H new ATOM 0 HG23 VAL A 21 0.321 5.988 -12.367 1.00 14.24 H new ATOM 296 N ASN A 22 3.152 9.342 -9.687 1.00 5.53 N ATOM 297 CA ASN A 22 4.166 9.744 -8.725 1.00 74.14 C ATOM 298 C ASN A 22 3.766 9.252 -7.343 1.00 13.30 C ATOM 299 O ASN A 22 2.576 9.094 -7.064 1.00 42.42 O ATOM 300 CB ASN A 22 4.309 11.276 -8.702 1.00 33.32 C ATOM 301 CG ASN A 22 4.785 11.860 -10.025 1.00 72.42 C ATOM 302 OD1 ASN A 22 4.566 11.288 -11.089 1.00 41.10 O ATOM 303 ND2 ASN A 22 5.423 13.019 -9.965 1.00 14.32 N ATOM 0 H ASN A 22 2.441 10.052 -9.863 1.00 5.53 H new ATOM 0 HA ASN A 22 5.122 9.308 -9.014 1.00 74.14 H new ATOM 0 HB2 ASN A 22 3.347 11.719 -8.443 1.00 33.32 H new ATOM 0 HB3 ASN A 22 5.011 11.556 -7.917 1.00 33.32 H new ATOM 0 HD21 ASN A 22 5.750 13.466 -10.821 1.00 14.32 H new ATOM 0 HD22 ASN A 22 5.587 13.465 -9.062 1.00 14.32 H new ATOM 310 N ASP A 23 4.744 9.026 -6.468 1.00 70.14 N ATOM 311 CA ASP A 23 4.448 8.674 -5.076 1.00 12.10 C ATOM 312 C ASP A 23 3.736 9.848 -4.390 1.00 71.41 C ATOM 313 O ASP A 23 3.219 9.730 -3.278 1.00 71.12 O ATOM 314 CB ASP A 23 5.728 8.292 -4.318 1.00 34.54 C ATOM 315 CG ASP A 23 5.444 7.795 -2.905 1.00 42.35 C ATOM 316 OD1 ASP A 23 4.831 6.713 -2.759 1.00 1.54 O ATOM 317 OD2 ASP A 23 5.819 8.488 -1.939 1.00 24.14 O ATOM 0 H ASP A 23 5.738 9.079 -6.692 1.00 70.14 H new ATOM 0 HA ASP A 23 3.791 7.804 -5.066 1.00 12.10 H new ATOM 0 HB2 ASP A 23 6.257 7.517 -4.873 1.00 34.54 H new ATOM 0 HB3 ASP A 23 6.389 9.157 -4.269 1.00 34.54 H new ATOM 322 N GLU A 24 3.716 10.981 -5.092 1.00 62.34 N ATOM 323 CA GLU A 24 2.963 12.165 -4.677 1.00 11.53 C ATOM 324 C GLU A 24 1.480 12.003 -5.039 1.00 61.53 C ATOM 325 O GLU A 24 0.703 12.951 -4.938 1.00 72.22 O ATOM 326 CB GLU A 24 3.539 13.410 -5.377 1.00 73.32 C ATOM 327 CG GLU A 24 5.052 13.557 -5.234 1.00 13.22 C ATOM 328 CD GLU A 24 5.621 14.645 -6.131 1.00 2.14 C ATOM 329 OE1 GLU A 24 5.668 14.434 -7.360 1.00 11.22 O ATOM 330 OE2 GLU A 24 6.016 15.711 -5.616 1.00 51.24 O ATOM 0 H GLU A 24 4.224 11.104 -5.968 1.00 62.34 H new ATOM 0 HA GLU A 24 3.049 12.283 -3.597 1.00 11.53 H new ATOM 0 HB2 GLU A 24 3.287 13.368 -6.437 1.00 73.32 H new ATOM 0 HB3 GLU A 24 3.058 14.299 -4.970 1.00 73.32 H new ATOM 0 HG2 GLU A 24 5.295 13.783 -4.196 1.00 13.22 H new ATOM 0 HG3 GLU A 24 5.530 12.607 -5.473 1.00 13.22 H new ATOM 337 N GLU A 25 1.118 10.798 -5.500 1.00 62.13 N ATOM 338 CA GLU A 25 -0.263 10.448 -5.854 1.00 0.22 C ATOM 339 C GLU A 25 -0.713 11.131 -7.152 1.00 61.13 C ATOM 340 O GLU A 25 -1.880 11.032 -7.544 1.00 70.13 O ATOM 341 CB GLU A 25 -1.227 10.753 -4.694 1.00 4.34 C ATOM 342 CG GLU A 25 -0.967 9.901 -3.452 1.00 45.50 C ATOM 343 CD GLU A 25 -1.948 10.179 -2.325 1.00 73.30 C ATOM 344 OE1 GLU A 25 -3.144 9.846 -2.476 1.00 32.12 O ATOM 345 OE2 GLU A 25 -1.529 10.714 -1.276 1.00 62.44 O ATOM 0 H GLU A 25 1.780 10.034 -5.638 1.00 62.13 H new ATOM 0 HA GLU A 25 -0.289 9.374 -6.035 1.00 0.22 H new ATOM 0 HB2 GLU A 25 -1.142 11.807 -4.428 1.00 4.34 H new ATOM 0 HB3 GLU A 25 -2.251 10.591 -5.030 1.00 4.34 H new ATOM 0 HG2 GLU A 25 -1.023 8.847 -3.723 1.00 45.50 H new ATOM 0 HG3 GLU A 25 0.047 10.086 -3.097 1.00 45.50 H new ATOM 352 N GLN A 26 0.220 11.798 -7.828 1.00 10.22 N ATOM 353 CA GLN A 26 -0.052 12.381 -9.140 1.00 54.01 C ATOM 354 C GLN A 26 -0.201 11.256 -10.158 1.00 30.13 C ATOM 355 O GLN A 26 0.725 10.477 -10.349 1.00 21.03 O ATOM 356 CB GLN A 26 1.087 13.317 -9.575 1.00 31.13 C ATOM 357 CG GLN A 26 1.396 14.433 -8.586 1.00 12.34 C ATOM 358 CD GLN A 26 2.451 15.396 -9.111 1.00 24.51 C ATOM 359 OE1 GLN A 26 2.552 15.626 -10.316 1.00 3.34 O ATOM 360 NE2 GLN A 26 3.250 15.960 -8.217 1.00 4.44 N ATOM 0 H GLN A 26 1.170 11.948 -7.489 1.00 10.22 H new ATOM 0 HA GLN A 26 -0.970 12.965 -9.081 1.00 54.01 H new ATOM 0 HB2 GLN A 26 1.989 12.725 -9.729 1.00 31.13 H new ATOM 0 HB3 GLN A 26 0.829 13.761 -10.536 1.00 31.13 H new ATOM 0 HG2 GLN A 26 0.482 14.984 -8.367 1.00 12.34 H new ATOM 0 HG3 GLN A 26 1.739 13.998 -7.647 1.00 12.34 H new ATOM 0 HE21 GLN A 26 3.138 15.746 -7.226 1.00 4.44 H new ATOM 0 HE22 GLN A 26 3.977 16.608 -8.520 1.00 4.44 H new ATOM 369 N HIS A 27 -1.359 11.166 -10.801 1.00 62.23 N ATOM 370 CA HIS A 27 -1.647 10.061 -11.713 1.00 32.31 C ATOM 371 C HIS A 27 -2.140 10.587 -13.059 1.00 32.43 C ATOM 372 O HIS A 27 -3.287 11.019 -13.183 1.00 70.43 O ATOM 373 CB HIS A 27 -2.681 9.106 -11.083 1.00 4.31 C ATOM 374 CG HIS A 27 -3.936 9.783 -10.595 1.00 71.13 C ATOM 375 ND1 HIS A 27 -4.059 10.324 -9.331 1.00 63.43 N ATOM 376 CD2 HIS A 27 -5.124 10.003 -11.210 1.00 74.11 C ATOM 377 CE1 HIS A 27 -5.266 10.843 -9.192 1.00 60.13 C ATOM 378 NE2 HIS A 27 -5.929 10.664 -10.318 1.00 72.25 N ATOM 0 H HIS A 27 -2.115 11.844 -10.709 1.00 62.23 H new ATOM 0 HA HIS A 27 -0.726 9.504 -11.888 1.00 32.31 H new ATOM 0 HB2 HIS A 27 -2.953 8.349 -11.818 1.00 4.31 H new ATOM 0 HB3 HIS A 27 -2.215 8.585 -10.247 1.00 4.31 H new ATOM 0 HD1 HIS A 27 -3.332 10.323 -8.616 1.00 63.43 H new ATOM 0 HD2 HIS A 27 -5.388 9.712 -12.216 1.00 74.11 H new ATOM 0 HE1 HIS A 27 -5.645 11.331 -8.306 1.00 60.13 H new ATOM 387 N SER A 28 -1.274 10.556 -14.068 1.00 43.31 N ATOM 388 CA SER A 28 -1.627 11.082 -15.383 1.00 70.43 C ATOM 389 C SER A 28 -0.611 10.632 -16.438 1.00 3.04 C ATOM 390 O SER A 28 0.225 9.770 -16.177 1.00 45.11 O ATOM 391 CB SER A 28 -1.708 12.619 -15.331 1.00 24.32 C ATOM 392 OG SER A 28 -2.296 13.148 -16.513 1.00 33.21 O ATOM 0 H SER A 28 -0.330 10.175 -14.002 1.00 43.31 H new ATOM 0 HA SER A 28 -2.603 10.688 -15.665 1.00 70.43 H new ATOM 0 HB2 SER A 28 -2.293 12.925 -14.464 1.00 24.32 H new ATOM 0 HB3 SER A 28 -0.708 13.033 -15.203 1.00 24.32 H new ATOM 0 HG SER A 28 -2.335 14.125 -16.450 1.00 33.21 H new ATOM 398 N LEU A 29 -0.701 11.222 -17.627 1.00 3.41 N ATOM 399 CA LEU A 29 0.174 10.885 -18.749 1.00 62.52 C ATOM 400 C LEU A 29 1.602 11.385 -18.517 1.00 23.32 C ATOM 401 O LEU A 29 1.865 12.116 -17.559 1.00 31.35 O ATOM 402 CB LEU A 29 -0.410 11.459 -20.057 1.00 32.03 C ATOM 403 CG LEU A 29 -0.806 12.954 -20.039 1.00 23.25 C ATOM 404 CD1 LEU A 29 0.418 13.870 -20.112 1.00 5.44 C ATOM 405 CD2 LEU A 29 -1.775 13.267 -21.178 1.00 25.14 C ATOM 0 H LEU A 29 -1.384 11.949 -17.841 1.00 3.41 H new ATOM 0 HA LEU A 29 0.225 9.799 -18.832 1.00 62.52 H new ATOM 0 HB2 LEU A 29 0.321 11.309 -20.851 1.00 32.03 H new ATOM 0 HB3 LEU A 29 -1.292 10.876 -20.322 1.00 32.03 H new ATOM 0 HG LEU A 29 -1.304 13.147 -19.089 1.00 23.25 H new ATOM 0 HD11 LEU A 29 0.095 14.911 -20.097 1.00 5.44 H new ATOM 0 HD12 LEU A 29 1.067 13.679 -19.257 1.00 5.44 H new ATOM 0 HD13 LEU A 29 0.965 13.673 -21.034 1.00 5.44 H new ATOM 0 HD21 LEU A 29 -2.042 14.323 -21.149 1.00 25.14 H new ATOM 0 HD22 LEU A 29 -1.300 13.039 -22.132 1.00 25.14 H new ATOM 0 HD23 LEU A 29 -2.675 12.662 -21.067 1.00 25.14 H new ATOM 417 N TRP A 30 2.516 11.007 -19.406 1.00 23.42 N ATOM 418 CA TRP A 30 3.925 11.355 -19.257 1.00 41.14 C ATOM 419 C TRP A 30 4.616 11.411 -20.620 1.00 34.24 C ATOM 420 O TRP A 30 4.148 10.797 -21.580 1.00 3.43 O ATOM 421 CB TRP A 30 4.622 10.323 -18.355 1.00 13.11 C ATOM 422 CG TRP A 30 4.646 8.929 -18.928 1.00 12.31 C ATOM 423 CD1 TRP A 30 3.570 8.128 -19.196 1.00 71.00 C ATOM 424 CD2 TRP A 30 5.806 8.172 -19.292 1.00 3.12 C ATOM 425 NE1 TRP A 30 3.992 6.931 -19.718 1.00 33.35 N ATOM 426 CE2 TRP A 30 5.361 6.933 -19.785 1.00 25.44 C ATOM 427 CE3 TRP A 30 7.179 8.429 -19.256 1.00 53.21 C ATOM 428 CZ2 TRP A 30 6.239 5.951 -20.233 1.00 51.20 C ATOM 429 CZ3 TRP A 30 8.052 7.453 -19.700 1.00 55.34 C ATOM 430 CH2 TRP A 30 7.578 6.227 -20.187 1.00 73.31 C ATOM 0 H TRP A 30 2.305 10.458 -20.239 1.00 23.42 H new ATOM 0 HA TRP A 30 3.993 12.341 -18.797 1.00 41.14 H new ATOM 0 HB2 TRP A 30 5.646 10.648 -18.172 1.00 13.11 H new ATOM 0 HB3 TRP A 30 4.118 10.300 -17.389 1.00 13.11 H new ATOM 0 HD1 TRP A 30 2.539 8.398 -19.022 1.00 71.00 H new ATOM 0 HE1 TRP A 30 3.385 6.164 -20.009 1.00 33.35 H new ATOM 0 HE3 TRP A 30 7.552 9.373 -18.888 1.00 53.21 H new ATOM 0 HZ2 TRP A 30 5.876 5.004 -20.604 1.00 51.20 H new ATOM 0 HZ3 TRP A 30 9.116 7.638 -19.671 1.00 55.34 H new ATOM 0 HH2 TRP A 30 8.284 5.486 -20.533 1.00 73.31 H new ATOM 441 N PRO A 31 5.728 12.165 -20.731 1.00 52.54 N ATOM 442 CA PRO A 31 6.528 12.207 -21.954 1.00 35.33 C ATOM 443 C PRO A 31 7.288 10.894 -22.166 1.00 43.41 C ATOM 444 O PRO A 31 8.388 10.708 -21.641 1.00 35.31 O ATOM 445 CB PRO A 31 7.507 13.380 -21.727 1.00 30.22 C ATOM 446 CG PRO A 31 7.008 14.086 -20.504 1.00 33.12 C ATOM 447 CD PRO A 31 6.285 13.046 -19.693 1.00 24.30 C ATOM 0 HA PRO A 31 5.914 12.340 -22.845 1.00 35.33 H new ATOM 0 HB2 PRO A 31 8.526 13.019 -21.584 1.00 30.22 H new ATOM 0 HB3 PRO A 31 7.524 14.049 -22.587 1.00 30.22 H new ATOM 0 HG2 PRO A 31 7.834 14.518 -19.938 1.00 33.12 H new ATOM 0 HG3 PRO A 31 6.341 14.906 -20.771 1.00 33.12 H new ATOM 0 HD2 PRO A 31 6.960 12.510 -19.025 1.00 24.30 H new ATOM 0 HD3 PRO A 31 5.505 13.486 -19.072 1.00 24.30 H new ATOM 455 N ALA A 32 6.686 9.983 -22.926 1.00 64.13 N ATOM 456 CA ALA A 32 7.271 8.667 -23.193 1.00 5.22 C ATOM 457 C ALA A 32 8.553 8.761 -24.023 1.00 54.03 C ATOM 458 O ALA A 32 9.189 7.748 -24.314 1.00 51.42 O ATOM 459 CB ALA A 32 6.251 7.781 -23.893 1.00 31.45 C ATOM 0 H ALA A 32 5.782 10.133 -23.374 1.00 64.13 H new ATOM 0 HA ALA A 32 7.542 8.225 -22.234 1.00 5.22 H new ATOM 0 HB1 ALA A 32 6.692 6.804 -24.089 1.00 31.45 H new ATOM 0 HB2 ALA A 32 5.374 7.663 -23.256 1.00 31.45 H new ATOM 0 HB3 ALA A 32 5.955 8.241 -24.836 1.00 31.45 H new ATOM 465 N PHE A 33 8.927 9.977 -24.405 1.00 65.24 N ATOM 466 CA PHE A 33 10.123 10.205 -25.213 1.00 41.30 C ATOM 467 C PHE A 33 11.386 10.222 -24.343 1.00 64.43 C ATOM 468 O PHE A 33 12.491 10.441 -24.844 1.00 54.03 O ATOM 469 CB PHE A 33 9.990 11.524 -25.984 1.00 70.23 C ATOM 470 CG PHE A 33 8.751 11.590 -26.844 1.00 14.54 C ATOM 471 CD1 PHE A 33 8.769 11.120 -28.152 1.00 21.21 C ATOM 472 CD2 PHE A 33 7.567 12.115 -26.342 1.00 34.35 C ATOM 473 CE1 PHE A 33 7.632 11.175 -28.939 1.00 25.54 C ATOM 474 CE2 PHE A 33 6.431 12.172 -27.125 1.00 3.51 C ATOM 475 CZ PHE A 33 6.463 11.703 -28.424 1.00 72.43 C ATOM 0 H PHE A 33 8.416 10.827 -24.167 1.00 65.24 H new ATOM 0 HA PHE A 33 10.217 9.383 -25.923 1.00 41.30 H new ATOM 0 HB2 PHE A 33 9.976 12.352 -25.275 1.00 70.23 H new ATOM 0 HB3 PHE A 33 10.869 11.659 -26.614 1.00 70.23 H new ATOM 0 HD1 PHE A 33 9.680 10.707 -28.559 1.00 21.21 H new ATOM 0 HD2 PHE A 33 7.535 12.483 -25.327 1.00 34.35 H new ATOM 0 HE1 PHE A 33 7.658 10.806 -29.954 1.00 25.54 H new ATOM 0 HE2 PHE A 33 5.517 12.583 -26.722 1.00 3.51 H new ATOM 0 HZ PHE A 33 5.575 11.749 -29.037 1.00 72.43 H new ATOM 485 N ALA A 34 11.220 9.987 -23.042 1.00 11.31 N ATOM 486 CA ALA A 34 12.343 9.974 -22.104 1.00 4.15 C ATOM 487 C ALA A 34 12.216 8.811 -21.123 1.00 15.35 C ATOM 488 O ALA A 34 11.209 8.095 -21.121 1.00 1.33 O ATOM 489 CB ALA A 34 12.420 11.299 -21.349 1.00 42.14 C ATOM 0 H ALA A 34 10.314 9.802 -22.611 1.00 11.31 H new ATOM 0 HA ALA A 34 13.263 9.842 -22.674 1.00 4.15 H new ATOM 0 HB1 ALA A 34 13.260 11.274 -20.655 1.00 42.14 H new ATOM 0 HB2 ALA A 34 12.559 12.115 -22.059 1.00 42.14 H new ATOM 0 HB3 ALA A 34 11.495 11.456 -20.794 1.00 42.14 H new ATOM 495 N ASP A 35 13.245 8.626 -20.299 1.00 65.10 N ATOM 496 CA ASP A 35 13.251 7.580 -19.275 1.00 21.44 C ATOM 497 C ASP A 35 12.622 8.106 -17.989 1.00 35.34 C ATOM 498 O ASP A 35 12.841 9.263 -17.610 1.00 10.32 O ATOM 499 CB ASP A 35 14.681 7.084 -19.006 1.00 10.33 C ATOM 500 CG ASP A 35 14.734 5.948 -17.989 1.00 71.31 C ATOM 501 OD1 ASP A 35 13.974 4.967 -18.143 1.00 74.13 O ATOM 502 OD2 ASP A 35 15.534 6.028 -17.029 1.00 62.15 O ATOM 0 H ASP A 35 14.093 9.192 -20.320 1.00 65.10 H new ATOM 0 HA ASP A 35 12.663 6.737 -19.639 1.00 21.44 H new ATOM 0 HB2 ASP A 35 15.126 6.747 -19.943 1.00 10.33 H new ATOM 0 HB3 ASP A 35 15.287 7.916 -18.646 1.00 10.33 H new ATOM 507 N VAL A 36 11.834 7.258 -17.338 1.00 51.02 N ATOM 508 CA VAL A 36 11.091 7.640 -16.137 1.00 14.20 C ATOM 509 C VAL A 36 12.032 8.110 -15.023 1.00 74.22 C ATOM 510 O VAL A 36 12.900 7.356 -14.582 1.00 4.35 O ATOM 511 CB VAL A 36 10.238 6.459 -15.606 1.00 52.15 C ATOM 512 CG1 VAL A 36 9.385 6.888 -14.411 1.00 54.14 C ATOM 513 CG2 VAL A 36 9.366 5.881 -16.721 1.00 3.12 C ATOM 0 H VAL A 36 11.691 6.290 -17.624 1.00 51.02 H new ATOM 0 HA VAL A 36 10.434 8.462 -16.422 1.00 14.20 H new ATOM 0 HB VAL A 36 10.917 5.678 -15.264 1.00 52.15 H new ATOM 0 HG11 VAL A 36 8.798 6.040 -14.060 1.00 54.14 H new ATOM 0 HG12 VAL A 36 10.034 7.238 -13.608 1.00 54.14 H new ATOM 0 HG13 VAL A 36 8.715 7.693 -14.713 1.00 54.14 H new ATOM 0 HG21 VAL A 36 8.775 5.053 -16.329 1.00 3.12 H new ATOM 0 HG22 VAL A 36 8.699 6.656 -17.100 1.00 3.12 H new ATOM 0 HG23 VAL A 36 10.001 5.521 -17.530 1.00 3.12 H new ATOM 523 N PRO A 37 11.879 9.370 -14.563 1.00 42.20 N ATOM 524 CA PRO A 37 12.689 9.916 -13.467 1.00 21.34 C ATOM 525 C PRO A 37 12.597 9.053 -12.204 1.00 1.14 C ATOM 526 O PRO A 37 11.517 8.571 -11.843 1.00 71.23 O ATOM 527 CB PRO A 37 12.081 11.306 -13.223 1.00 33.33 C ATOM 528 CG PRO A 37 11.416 11.662 -14.511 1.00 74.14 C ATOM 529 CD PRO A 37 10.915 10.362 -15.083 1.00 3.15 C ATOM 0 HA PRO A 37 13.750 9.948 -13.716 1.00 21.34 H new ATOM 0 HB2 PRO A 37 11.366 11.286 -12.401 1.00 33.33 H new ATOM 0 HB3 PRO A 37 12.849 12.033 -12.960 1.00 33.33 H new ATOM 0 HG2 PRO A 37 10.595 12.360 -14.348 1.00 74.14 H new ATOM 0 HG3 PRO A 37 12.116 12.146 -15.192 1.00 74.14 H new ATOM 0 HD2 PRO A 37 9.898 10.144 -14.757 1.00 3.15 H new ATOM 0 HD3 PRO A 37 10.904 10.379 -16.173 1.00 3.15 H new ATOM 537 N ALA A 38 13.737 8.866 -11.543 1.00 5.25 N ATOM 538 CA ALA A 38 13.821 8.017 -10.358 1.00 34.34 C ATOM 539 C ALA A 38 12.858 8.481 -9.269 1.00 32.33 C ATOM 540 O ALA A 38 12.856 9.655 -8.886 1.00 13.31 O ATOM 541 CB ALA A 38 15.249 7.994 -9.827 1.00 11.05 C ATOM 0 H ALA A 38 14.622 9.295 -11.811 1.00 5.25 H new ATOM 0 HA ALA A 38 13.533 7.007 -10.649 1.00 34.34 H new ATOM 0 HB1 ALA A 38 15.298 7.358 -8.943 1.00 11.05 H new ATOM 0 HB2 ALA A 38 15.916 7.602 -10.594 1.00 11.05 H new ATOM 0 HB3 ALA A 38 15.555 9.006 -9.563 1.00 11.05 H new ATOM 547 N GLY A 39 12.045 7.551 -8.776 1.00 34.21 N ATOM 548 CA GLY A 39 11.086 7.859 -7.729 1.00 13.01 C ATOM 549 C GLY A 39 9.649 7.738 -8.199 1.00 60.32 C ATOM 550 O GLY A 39 8.738 7.551 -7.389 1.00 53.32 O ATOM 0 H GLY A 39 12.034 6.580 -9.087 1.00 34.21 H new ATOM 0 HA2 GLY A 39 11.246 7.187 -6.886 1.00 13.01 H new ATOM 0 HA3 GLY A 39 11.262 8.872 -7.367 1.00 13.01 H new ATOM 554 N TRP A 40 9.435 7.858 -9.508 1.00 51.51 N ATOM 555 CA TRP A 40 8.091 7.754 -10.076 1.00 73.43 C ATOM 556 C TRP A 40 7.802 6.313 -10.500 1.00 13.52 C ATOM 557 O TRP A 40 8.724 5.555 -10.817 1.00 74.51 O ATOM 558 CB TRP A 40 7.927 8.694 -11.280 1.00 45.14 C ATOM 559 CG TRP A 40 8.329 10.124 -11.021 1.00 44.13 C ATOM 560 CD1 TRP A 40 8.840 10.991 -11.942 1.00 34.43 C ATOM 561 CD2 TRP A 40 8.262 10.854 -9.779 1.00 12.14 C ATOM 562 NE1 TRP A 40 9.098 12.207 -11.359 1.00 74.20 N ATOM 563 CE2 TRP A 40 8.754 12.151 -10.035 1.00 71.13 C ATOM 564 CE3 TRP A 40 7.838 10.545 -8.479 1.00 32.41 C ATOM 565 CZ2 TRP A 40 8.835 13.129 -9.043 1.00 14.53 C ATOM 566 CZ3 TRP A 40 7.920 11.515 -7.499 1.00 71.15 C ATOM 567 CH2 TRP A 40 8.413 12.794 -7.785 1.00 62.31 C ATOM 0 H TRP A 40 10.171 8.027 -10.193 1.00 51.51 H new ATOM 0 HA TRP A 40 7.378 8.050 -9.307 1.00 73.43 H new ATOM 0 HB2 TRP A 40 8.521 8.308 -12.109 1.00 45.14 H new ATOM 0 HB3 TRP A 40 6.885 8.676 -11.599 1.00 45.14 H new ATOM 0 HD1 TRP A 40 9.016 10.755 -12.981 1.00 34.43 H new ATOM 0 HE1 TRP A 40 9.484 13.022 -11.836 1.00 74.20 H new ATOM 0 HE3 TRP A 40 7.453 9.563 -8.247 1.00 32.41 H new ATOM 0 HZ2 TRP A 40 9.217 14.115 -9.260 1.00 14.53 H new ATOM 0 HZ3 TRP A 40 7.598 11.283 -6.495 1.00 71.15 H new ATOM 0 HH2 TRP A 40 8.461 13.531 -6.997 1.00 62.31 H new ATOM 578 N ARG A 41 6.524 5.939 -10.498 1.00 24.31 N ATOM 579 CA ARG A 41 6.102 4.590 -10.870 1.00 20.05 C ATOM 580 C ARG A 41 5.090 4.658 -12.011 1.00 55.23 C ATOM 581 O ARG A 41 4.084 5.350 -11.907 1.00 13.03 O ATOM 582 CB ARG A 41 5.457 3.884 -9.663 1.00 53.34 C ATOM 583 CG ARG A 41 6.368 3.745 -8.439 1.00 52.42 C ATOM 584 CD ARG A 41 7.432 2.665 -8.621 1.00 12.34 C ATOM 585 NE ARG A 41 8.380 2.984 -9.689 1.00 63.22 N ATOM 586 CZ ARG A 41 9.051 2.075 -10.395 1.00 44.45 C ATOM 587 NH1 ARG A 41 8.893 0.778 -10.150 1.00 42.12 N ATOM 588 NH2 ARG A 41 9.890 2.466 -11.347 1.00 31.14 N ATOM 0 H ARG A 41 5.756 6.558 -10.240 1.00 24.31 H new ATOM 0 HA ARG A 41 6.978 4.027 -11.192 1.00 20.05 H new ATOM 0 HB2 ARG A 41 4.563 4.435 -9.372 1.00 53.34 H new ATOM 0 HB3 ARG A 41 5.132 2.890 -9.972 1.00 53.34 H new ATOM 0 HG2 ARG A 41 6.855 4.700 -8.242 1.00 52.42 H new ATOM 0 HG3 ARG A 41 5.762 3.510 -7.564 1.00 52.42 H new ATOM 0 HD2 ARG A 41 7.975 2.534 -7.685 1.00 12.34 H new ATOM 0 HD3 ARG A 41 6.946 1.715 -8.843 1.00 12.34 H new ATOM 0 HE ARG A 41 8.538 3.968 -9.908 1.00 63.22 H new ATOM 0 HH11 ARG A 41 8.254 0.472 -9.416 1.00 42.12 H new ATOM 0 HH12 ARG A 41 9.411 0.089 -10.696 1.00 42.12 H new ATOM 0 HH21 ARG A 41 10.019 3.460 -11.536 1.00 31.14 H new ATOM 0 HH22 ARG A 41 10.405 1.772 -11.889 1.00 31.14 H new ATOM 602 N VAL A 42 5.348 3.941 -13.096 1.00 41.41 N ATOM 603 CA VAL A 42 4.391 3.864 -14.195 1.00 54.33 C ATOM 604 C VAL A 42 3.392 2.755 -13.890 1.00 41.04 C ATOM 605 O VAL A 42 3.778 1.588 -13.786 1.00 60.22 O ATOM 606 CB VAL A 42 5.083 3.583 -15.554 1.00 3.04 C ATOM 607 CG1 VAL A 42 4.093 3.731 -16.708 1.00 41.04 C ATOM 608 CG2 VAL A 42 6.286 4.500 -15.749 1.00 13.44 C ATOM 0 H VAL A 42 6.205 3.407 -13.240 1.00 41.41 H new ATOM 0 HA VAL A 42 3.889 4.828 -14.282 1.00 54.33 H new ATOM 0 HB VAL A 42 5.441 2.553 -15.546 1.00 3.04 H new ATOM 0 HG11 VAL A 42 4.601 3.529 -17.651 1.00 41.04 H new ATOM 0 HG12 VAL A 42 3.274 3.023 -16.578 1.00 41.04 H new ATOM 0 HG13 VAL A 42 3.697 4.746 -16.719 1.00 41.04 H new ATOM 0 HG21 VAL A 42 6.756 4.285 -16.709 1.00 13.44 H new ATOM 0 HG22 VAL A 42 5.958 5.539 -15.730 1.00 13.44 H new ATOM 0 HG23 VAL A 42 7.005 4.332 -14.947 1.00 13.44 H new ATOM 618 N VAL A 43 2.120 3.107 -13.733 1.00 12.04 N ATOM 619 CA VAL A 43 1.127 2.129 -13.279 1.00 4.12 C ATOM 620 C VAL A 43 0.708 1.242 -14.444 1.00 0.32 C ATOM 621 O VAL A 43 0.354 0.078 -14.268 1.00 14.03 O ATOM 622 CB VAL A 43 -0.107 2.812 -12.635 1.00 51.33 C ATOM 623 CG1 VAL A 43 -0.871 3.640 -13.656 1.00 51.05 C ATOM 624 CG2 VAL A 43 -1.023 1.788 -11.971 1.00 73.33 C ATOM 0 H VAL A 43 1.753 4.042 -13.908 1.00 12.04 H new ATOM 0 HA VAL A 43 1.588 1.514 -12.507 1.00 4.12 H new ATOM 0 HB VAL A 43 0.258 3.486 -11.860 1.00 51.33 H new ATOM 0 HG11 VAL A 43 -1.731 4.107 -13.176 1.00 51.05 H new ATOM 0 HG12 VAL A 43 -0.217 4.413 -14.060 1.00 51.05 H new ATOM 0 HG13 VAL A 43 -1.213 2.995 -14.465 1.00 51.05 H new ATOM 0 HG21 VAL A 43 -1.879 2.298 -11.529 1.00 73.33 H new ATOM 0 HG22 VAL A 43 -1.372 1.074 -12.717 1.00 73.33 H new ATOM 0 HG23 VAL A 43 -0.474 1.259 -11.192 1.00 73.33 H new ATOM 634 N HIS A 44 0.758 1.816 -15.636 1.00 64.55 N ATOM 635 CA HIS A 44 0.544 1.089 -16.879 1.00 44.42 C ATOM 636 C HIS A 44 1.472 1.680 -17.929 1.00 73.35 C ATOM 637 O HIS A 44 1.356 2.861 -18.267 1.00 2.12 O ATOM 638 CB HIS A 44 -0.920 1.166 -17.339 1.00 33.41 C ATOM 639 CG HIS A 44 -1.868 0.358 -16.494 1.00 64.22 C ATOM 640 ND1 HIS A 44 -2.312 -0.896 -16.848 1.00 63.31 N ATOM 641 CD2 HIS A 44 -2.455 0.632 -15.301 1.00 24.33 C ATOM 642 CE1 HIS A 44 -3.124 -1.354 -15.917 1.00 61.35 C ATOM 643 NE2 HIS A 44 -3.229 -0.450 -14.964 1.00 12.24 N ATOM 0 H HIS A 44 0.950 2.809 -15.770 1.00 64.55 H new ATOM 0 HA HIS A 44 0.764 0.033 -16.726 1.00 44.42 H new ATOM 0 HB2 HIS A 44 -1.239 2.208 -17.330 1.00 33.41 H new ATOM 0 HB3 HIS A 44 -0.985 0.822 -18.371 1.00 33.41 H new ATOM 0 HD2 HIS A 44 -2.335 1.536 -14.723 1.00 24.33 H new ATOM 0 HE1 HIS A 44 -3.622 -2.312 -15.932 1.00 61.35 H new ATOM 0 HE2 HIS A 44 -3.791 -0.539 -14.118 1.00 12.24 H new ATOM 652 N GLY A 45 2.417 0.867 -18.397 1.00 42.11 N ATOM 653 CA GLY A 45 3.471 1.344 -19.279 1.00 12.53 C ATOM 654 C GLY A 45 2.959 1.893 -20.588 1.00 61.03 C ATOM 655 O GLY A 45 1.812 1.646 -20.967 1.00 13.13 O ATOM 0 H GLY A 45 2.471 -0.128 -18.177 1.00 42.11 H new ATOM 0 HA2 GLY A 45 4.039 2.120 -18.766 1.00 12.53 H new ATOM 0 HA3 GLY A 45 4.161 0.525 -19.483 1.00 12.53 H new ATOM 659 N GLU A 46 3.819 2.640 -21.279 1.00 70.20 N ATOM 660 CA GLU A 46 3.479 3.194 -22.578 1.00 12.32 C ATOM 661 C GLU A 46 3.194 2.063 -23.560 1.00 41.42 C ATOM 662 O GLU A 46 3.914 1.055 -23.592 1.00 12.04 O ATOM 663 CB GLU A 46 4.617 4.083 -23.104 1.00 10.22 C ATOM 664 CG GLU A 46 4.306 4.751 -24.438 1.00 43.31 C ATOM 665 CD GLU A 46 3.056 5.620 -24.379 1.00 74.34 C ATOM 666 OE1 GLU A 46 3.171 6.803 -23.994 1.00 62.12 O ATOM 667 OE2 GLU A 46 1.960 5.113 -24.704 1.00 5.12 O ATOM 0 H GLU A 46 4.758 2.873 -20.955 1.00 70.20 H new ATOM 0 HA GLU A 46 2.587 3.811 -22.474 1.00 12.32 H new ATOM 0 HB2 GLU A 46 4.836 4.853 -22.364 1.00 10.22 H new ATOM 0 HB3 GLU A 46 5.518 3.479 -23.212 1.00 10.22 H new ATOM 0 HG2 GLU A 46 5.156 5.363 -24.741 1.00 43.31 H new ATOM 0 HG3 GLU A 46 4.176 3.985 -25.203 1.00 43.31 H new ATOM 674 N ALA A 47 2.156 2.240 -24.354 1.00 23.10 N ATOM 675 CA ALA A 47 1.675 1.207 -25.254 1.00 63.51 C ATOM 676 C ALA A 47 1.586 1.739 -26.675 1.00 73.41 C ATOM 677 O ALA A 47 1.989 2.871 -26.952 1.00 62.32 O ATOM 678 CB ALA A 47 0.320 0.691 -24.781 1.00 61.02 C ATOM 0 H ALA A 47 1.620 3.107 -24.394 1.00 23.10 H new ATOM 0 HA ALA A 47 2.382 0.377 -25.248 1.00 63.51 H new ATOM 0 HB1 ALA A 47 -0.032 -0.083 -25.462 1.00 61.02 H new ATOM 0 HB2 ALA A 47 0.419 0.275 -23.779 1.00 61.02 H new ATOM 0 HB3 ALA A 47 -0.396 1.512 -24.764 1.00 61.02 H new ATOM 684 N ASP A 48 1.114 0.896 -27.585 1.00 43.44 N ATOM 685 CA ASP A 48 0.871 1.316 -28.960 1.00 51.31 C ATOM 686 C ASP A 48 -0.025 2.549 -28.987 1.00 41.22 C ATOM 687 O ASP A 48 -0.854 2.740 -28.091 1.00 41.42 O ATOM 688 CB ASP A 48 0.220 0.184 -29.764 1.00 34.15 C ATOM 689 CG ASP A 48 1.172 -0.968 -30.030 1.00 34.52 C ATOM 690 OD1 ASP A 48 1.556 -1.670 -29.068 1.00 44.10 O ATOM 691 OD2 ASP A 48 1.553 -1.171 -31.203 1.00 61.52 O ATOM 0 H ASP A 48 0.892 -0.082 -27.396 1.00 43.44 H new ATOM 0 HA ASP A 48 1.830 1.563 -29.415 1.00 51.31 H new ATOM 0 HB2 ASP A 48 -0.650 -0.187 -29.222 1.00 34.15 H new ATOM 0 HB3 ASP A 48 -0.140 0.579 -30.714 1.00 34.15 H new ATOM 696 N ARG A 49 0.135 3.367 -30.022 1.00 53.53 N ATOM 697 CA ARG A 49 -0.607 4.619 -30.146 1.00 35.31 C ATOM 698 C ARG A 49 -2.100 4.397 -29.898 1.00 63.41 C ATOM 699 O ARG A 49 -2.757 5.204 -29.248 1.00 64.05 O ATOM 700 CB ARG A 49 -0.387 5.238 -31.532 1.00 64.50 C ATOM 701 CG ARG A 49 -1.056 6.599 -31.712 1.00 25.32 C ATOM 702 CD ARG A 49 -0.765 7.198 -33.083 1.00 61.13 C ATOM 703 NE ARG A 49 0.673 7.348 -33.320 1.00 44.12 N ATOM 704 CZ ARG A 49 1.219 8.311 -34.066 1.00 64.24 C ATOM 705 NH1 ARG A 49 0.459 9.217 -34.669 1.00 24.55 N ATOM 706 NH2 ARG A 49 2.534 8.366 -34.214 1.00 74.33 N ATOM 0 H ARG A 49 0.777 3.184 -30.793 1.00 53.53 H new ATOM 0 HA ARG A 49 -0.233 5.309 -29.389 1.00 35.31 H new ATOM 0 HB2 ARG A 49 0.684 5.344 -31.707 1.00 64.50 H new ATOM 0 HB3 ARG A 49 -0.767 4.553 -32.290 1.00 64.50 H new ATOM 0 HG2 ARG A 49 -2.133 6.494 -31.583 1.00 25.32 H new ATOM 0 HG3 ARG A 49 -0.707 7.281 -30.936 1.00 25.32 H new ATOM 0 HD2 ARG A 49 -1.196 6.562 -33.856 1.00 61.13 H new ATOM 0 HD3 ARG A 49 -1.250 8.171 -33.164 1.00 61.13 H new ATOM 0 HE ARG A 49 1.300 6.671 -32.885 1.00 44.12 H new ATOM 0 HH11 ARG A 49 -0.555 9.183 -34.565 1.00 24.55 H new ATOM 0 HH12 ARG A 49 0.889 9.948 -35.236 1.00 24.55 H new ATOM 0 HH21 ARG A 49 3.128 7.673 -33.758 1.00 74.33 H new ATOM 0 HH22 ARG A 49 2.953 9.101 -34.784 1.00 74.33 H new ATOM 720 N ALA A 50 -2.621 3.287 -30.399 1.00 72.03 N ATOM 721 CA ALA A 50 -4.029 2.957 -30.226 1.00 51.03 C ATOM 722 C ALA A 50 -4.373 2.739 -28.751 1.00 12.03 C ATOM 723 O ALA A 50 -5.421 3.174 -28.284 1.00 12.24 O ATOM 724 CB ALA A 50 -4.387 1.725 -31.051 1.00 12.12 C ATOM 0 H ALA A 50 -2.089 2.598 -30.930 1.00 72.03 H new ATOM 0 HA ALA A 50 -4.621 3.801 -30.581 1.00 51.03 H new ATOM 0 HB1 ALA A 50 -5.442 1.489 -30.913 1.00 12.12 H new ATOM 0 HB2 ALA A 50 -4.195 1.925 -32.105 1.00 12.12 H new ATOM 0 HB3 ALA A 50 -3.780 0.880 -30.725 1.00 12.12 H new ATOM 730 N ALA A 51 -3.471 2.090 -28.018 1.00 52.32 N ATOM 731 CA ALA A 51 -3.714 1.726 -26.617 1.00 4.44 C ATOM 732 C ALA A 51 -3.578 2.933 -25.679 1.00 42.22 C ATOM 733 O ALA A 51 -4.255 3.011 -24.628 1.00 11.11 O ATOM 734 CB ALA A 51 -2.760 0.612 -26.206 1.00 13.05 C ATOM 0 H ALA A 51 -2.558 1.802 -28.371 1.00 52.32 H new ATOM 0 HA ALA A 51 -4.741 1.372 -26.531 1.00 4.44 H new ATOM 0 HB1 ALA A 51 -2.942 0.343 -25.165 1.00 13.05 H new ATOM 0 HB2 ALA A 51 -2.923 -0.259 -26.840 1.00 13.05 H new ATOM 0 HB3 ALA A 51 -1.731 0.954 -26.318 1.00 13.05 H new ATOM 740 N CYS A 52 -2.671 3.842 -26.032 1.00 32.44 N ATOM 741 CA CYS A 52 -2.526 5.102 -25.309 1.00 51.42 C ATOM 742 C CYS A 52 -3.691 6.044 -25.633 1.00 23.32 C ATOM 743 O CYS A 52 -4.247 6.689 -24.741 1.00 3.22 O ATOM 744 CB CYS A 52 -1.173 5.756 -25.617 1.00 61.32 C ATOM 745 SG CYS A 52 -0.828 5.987 -27.371 1.00 33.32 S ATOM 0 H CYS A 52 -2.026 3.729 -26.814 1.00 32.44 H new ATOM 0 HA CYS A 52 -2.553 4.892 -24.240 1.00 51.42 H new ATOM 0 HB2 CYS A 52 -1.133 6.726 -25.122 1.00 61.32 H new ATOM 0 HB3 CYS A 52 -0.382 5.144 -25.183 1.00 61.32 H new ATOM 0 HG CYS A 52 -1.923 5.826 -28.053 1.00 33.32 H new ATOM 751 N LEU A 53 -4.069 6.117 -26.913 1.00 43.35 N ATOM 752 CA LEU A 53 -5.239 6.895 -27.322 1.00 74.32 C ATOM 753 C LEU A 53 -6.509 6.275 -26.745 1.00 2.01 C ATOM 754 O LEU A 53 -7.499 6.966 -26.498 1.00 41.12 O ATOM 755 CB LEU A 53 -5.355 6.984 -28.855 1.00 44.01 C ATOM 756 CG LEU A 53 -4.232 7.756 -29.574 1.00 62.22 C ATOM 757 CD1 LEU A 53 -4.529 7.874 -31.068 1.00 70.12 C ATOM 758 CD2 LEU A 53 -4.031 9.137 -28.951 1.00 15.11 C ATOM 0 H LEU A 53 -3.584 5.649 -27.679 1.00 43.35 H new ATOM 0 HA LEU A 53 -5.115 7.906 -26.934 1.00 74.32 H new ATOM 0 HB2 LEU A 53 -5.387 5.971 -29.256 1.00 44.01 H new ATOM 0 HB3 LEU A 53 -6.307 7.454 -29.101 1.00 44.01 H new ATOM 0 HG LEU A 53 -3.306 7.195 -29.453 1.00 62.22 H new ATOM 0 HD11 LEU A 53 -3.724 8.422 -31.557 1.00 70.12 H new ATOM 0 HD12 LEU A 53 -4.606 6.878 -31.503 1.00 70.12 H new ATOM 0 HD13 LEU A 53 -5.469 8.406 -31.211 1.00 70.12 H new ATOM 0 HD21 LEU A 53 -3.233 9.661 -29.477 1.00 15.11 H new ATOM 0 HD22 LEU A 53 -4.955 9.710 -29.030 1.00 15.11 H new ATOM 0 HD23 LEU A 53 -3.762 9.027 -27.901 1.00 15.11 H new ATOM 770 N GLU A 54 -6.474 4.962 -26.536 1.00 54.41 N ATOM 771 CA GLU A 54 -7.595 4.256 -25.948 1.00 14.33 C ATOM 772 C GLU A 54 -7.657 4.530 -24.446 1.00 52.22 C ATOM 773 O GLU A 54 -8.743 4.580 -23.873 1.00 22.30 O ATOM 774 CB GLU A 54 -7.478 2.756 -26.225 1.00 0.25 C ATOM 775 CG GLU A 54 -8.780 1.988 -26.063 1.00 41.53 C ATOM 776 CD GLU A 54 -9.878 2.476 -26.991 1.00 73.12 C ATOM 777 OE1 GLU A 54 -9.680 2.446 -28.223 1.00 55.44 O ATOM 778 OE2 GLU A 54 -10.953 2.875 -26.497 1.00 65.32 O ATOM 0 H GLU A 54 -5.677 4.369 -26.768 1.00 54.41 H new ATOM 0 HA GLU A 54 -8.519 4.615 -26.401 1.00 14.33 H new ATOM 0 HB2 GLU A 54 -7.109 2.613 -27.241 1.00 0.25 H new ATOM 0 HB3 GLU A 54 -6.733 2.331 -25.553 1.00 0.25 H new ATOM 0 HG2 GLU A 54 -8.597 0.930 -26.251 1.00 41.53 H new ATOM 0 HG3 GLU A 54 -9.120 2.074 -25.031 1.00 41.53 H new ATOM 785 N TYR A 55 -6.485 4.708 -23.810 1.00 63.34 N ATOM 786 CA TYR A 55 -6.440 5.125 -22.398 1.00 53.30 C ATOM 787 C TYR A 55 -7.398 6.283 -22.100 1.00 12.43 C ATOM 788 O TYR A 55 -8.296 6.150 -21.264 1.00 25.40 O ATOM 789 CB TYR A 55 -5.015 5.541 -21.986 1.00 54.33 C ATOM 790 CG TYR A 55 -4.970 6.429 -20.747 1.00 33.53 C ATOM 791 CD1 TYR A 55 -5.461 5.986 -19.521 1.00 42.04 C ATOM 792 CD2 TYR A 55 -4.453 7.722 -20.812 1.00 54.33 C ATOM 793 CE1 TYR A 55 -5.443 6.803 -18.405 1.00 5.14 C ATOM 794 CE2 TYR A 55 -4.427 8.541 -19.699 1.00 14.43 C ATOM 795 CZ TYR A 55 -4.921 8.079 -18.499 1.00 71.24 C ATOM 796 OH TYR A 55 -4.905 8.901 -17.391 1.00 1.32 O ATOM 0 H TYR A 55 -5.571 4.572 -24.243 1.00 63.34 H new ATOM 0 HA TYR A 55 -6.754 4.257 -21.818 1.00 53.30 H new ATOM 0 HB2 TYR A 55 -4.423 4.644 -21.801 1.00 54.33 H new ATOM 0 HB3 TYR A 55 -4.545 6.067 -22.817 1.00 54.33 H new ATOM 0 HD1 TYR A 55 -5.863 4.987 -19.440 1.00 42.04 H new ATOM 0 HD2 TYR A 55 -4.065 8.091 -21.750 1.00 54.33 H new ATOM 0 HE1 TYR A 55 -5.835 6.445 -17.464 1.00 5.14 H new ATOM 0 HE2 TYR A 55 -4.021 9.539 -19.770 1.00 14.43 H new ATOM 0 HH TYR A 55 -4.503 9.763 -17.629 1.00 1.32 H new ATOM 806 N ILE A 56 -7.202 7.416 -22.769 1.00 72.14 N ATOM 807 CA ILE A 56 -7.971 8.622 -22.460 1.00 54.34 C ATOM 808 C ILE A 56 -9.478 8.364 -22.565 1.00 35.30 C ATOM 809 O ILE A 56 -10.255 8.815 -21.719 1.00 14.25 O ATOM 810 CB ILE A 56 -7.567 9.818 -23.368 1.00 50.34 C ATOM 811 CG1 ILE A 56 -8.421 11.060 -23.044 1.00 13.53 C ATOM 812 CG2 ILE A 56 -7.690 9.451 -24.844 1.00 54.41 C ATOM 813 CD1 ILE A 56 -8.035 12.293 -23.834 1.00 32.34 C ATOM 0 H ILE A 56 -6.524 7.526 -23.523 1.00 72.14 H new ATOM 0 HA ILE A 56 -7.735 8.888 -21.430 1.00 54.34 H new ATOM 0 HB ILE A 56 -6.523 10.056 -23.166 1.00 50.34 H new ATOM 0 HG12 ILE A 56 -9.468 10.829 -23.238 1.00 13.53 H new ATOM 0 HG13 ILE A 56 -8.335 11.280 -21.980 1.00 13.53 H new ATOM 0 HG21 ILE A 56 -7.402 10.305 -25.457 1.00 54.41 H new ATOM 0 HG22 ILE A 56 -7.035 8.608 -25.065 1.00 54.41 H new ATOM 0 HG23 ILE A 56 -8.721 9.177 -25.066 1.00 54.41 H new ATOM 0 HD11 ILE A 56 -8.681 13.124 -23.550 1.00 32.34 H new ATOM 0 HD12 ILE A 56 -6.997 12.551 -23.622 1.00 32.34 H new ATOM 0 HD13 ILE A 56 -8.149 12.093 -24.899 1.00 32.34 H new ATOM 825 N GLU A 57 -9.878 7.614 -23.587 1.00 31.32 N ATOM 826 CA GLU A 57 -11.287 7.307 -23.811 1.00 13.01 C ATOM 827 C GLU A 57 -11.787 6.283 -22.782 1.00 51.21 C ATOM 828 O GLU A 57 -12.958 6.295 -22.389 1.00 71.31 O ATOM 829 CB GLU A 57 -11.484 6.794 -25.243 1.00 52.35 C ATOM 830 CG GLU A 57 -12.946 6.650 -25.654 1.00 14.33 C ATOM 831 CD GLU A 57 -13.114 6.389 -27.142 1.00 72.01 C ATOM 832 OE1 GLU A 57 -12.808 7.294 -27.945 1.00 53.13 O ATOM 833 OE2 GLU A 57 -13.552 5.282 -27.519 1.00 43.21 O ATOM 0 H GLU A 57 -9.245 7.207 -24.275 1.00 31.32 H new ATOM 0 HA GLU A 57 -11.875 8.216 -23.685 1.00 13.01 H new ATOM 0 HB2 GLU A 57 -10.988 7.476 -25.934 1.00 52.35 H new ATOM 0 HB3 GLU A 57 -10.992 5.826 -25.342 1.00 52.35 H new ATOM 0 HG2 GLU A 57 -13.398 5.832 -25.093 1.00 14.33 H new ATOM 0 HG3 GLU A 57 -13.486 7.558 -25.385 1.00 14.33 H new ATOM 840 N GLU A 58 -10.879 5.412 -22.339 1.00 12.22 N ATOM 841 CA GLU A 58 -11.191 4.406 -21.326 1.00 60.15 C ATOM 842 C GLU A 58 -11.573 5.092 -20.013 1.00 33.10 C ATOM 843 O GLU A 58 -12.417 4.599 -19.261 1.00 31.32 O ATOM 844 CB GLU A 58 -9.982 3.476 -21.114 1.00 74.11 C ATOM 845 CG GLU A 58 -10.276 2.236 -20.275 1.00 63.14 C ATOM 846 CD GLU A 58 -11.279 1.303 -20.940 1.00 0.13 C ATOM 847 OE1 GLU A 58 -10.883 0.528 -21.836 1.00 52.44 O ATOM 848 OE2 GLU A 58 -12.473 1.344 -20.577 1.00 74.42 O ATOM 0 H GLU A 58 -9.915 5.385 -22.670 1.00 12.22 H new ATOM 0 HA GLU A 58 -12.035 3.806 -21.667 1.00 60.15 H new ATOM 0 HB2 GLU A 58 -9.608 3.160 -22.088 1.00 74.11 H new ATOM 0 HB3 GLU A 58 -9.184 4.043 -20.635 1.00 74.11 H new ATOM 0 HG2 GLU A 58 -9.347 1.695 -20.095 1.00 63.14 H new ATOM 0 HG3 GLU A 58 -10.660 2.543 -19.302 1.00 63.14 H new ATOM 855 N HIS A 59 -10.926 6.230 -19.751 1.00 11.51 N ATOM 856 CA HIS A 59 -11.229 7.085 -18.594 1.00 45.14 C ATOM 857 C HIS A 59 -10.781 6.451 -17.269 1.00 52.43 C ATOM 858 O HIS A 59 -11.060 6.990 -16.194 1.00 13.30 O ATOM 859 CB HIS A 59 -12.729 7.438 -18.558 1.00 40.10 C ATOM 860 CG HIS A 59 -13.107 8.417 -17.485 1.00 63.15 C ATOM 861 ND1 HIS A 59 -14.077 8.162 -16.543 1.00 32.20 N ATOM 862 CD2 HIS A 59 -12.638 9.659 -17.211 1.00 71.52 C ATOM 863 CE1 HIS A 59 -14.188 9.202 -15.738 1.00 40.20 C ATOM 864 NE2 HIS A 59 -13.326 10.122 -16.120 1.00 25.42 N ATOM 0 H HIS A 59 -10.172 6.589 -20.337 1.00 11.51 H new ATOM 0 HA HIS A 59 -10.657 8.005 -18.713 1.00 45.14 H new ATOM 0 HB2 HIS A 59 -13.017 7.848 -19.526 1.00 40.10 H new ATOM 0 HB3 HIS A 59 -13.303 6.522 -18.416 1.00 40.10 H new ATOM 0 HD2 HIS A 59 -11.866 10.186 -17.752 1.00 71.52 H new ATOM 0 HE1 HIS A 59 -14.871 9.285 -14.906 1.00 40.20 H new ATOM 0 HE2 HIS A 59 -13.192 11.031 -15.676 1.00 25.42 H new