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= 0.35 K(o=0.35,f=-0.35) USER MOD Single : A 26 GLN : amide:sc= -1.37 K(o=-1.4,f=-5.9!) USER MOD Single : A 27 HIS : no HD1:sc= -0.404 X(o=-0.4,f=-0.66) USER MOD Single : A 28 SER OG : rot 180:sc=-0.000556 USER MOD Single : A 44 HIS : no HE2:sc= -0.839! C(o=-0.84!,f=-4.3!) USER MOD Single : A 52 CYS SG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 205 N PHE A 17 -1.324 5.574 -24.245 1.00 33.31 N ATOM 206 CA PHE A 17 -1.541 5.106 -22.889 1.00 3.42 C ATOM 207 C PHE A 17 -0.198 4.875 -22.210 1.00 71.15 C ATOM 208 O PHE A 17 0.486 3.880 -22.445 1.00 4.05 O ATOM 209 CB PHE A 17 -2.379 3.811 -22.868 1.00 25.25 C ATOM 210 CG PHE A 17 -2.910 3.448 -21.498 1.00 23.11 C ATOM 211 CD1 PHE A 17 -2.099 2.832 -20.560 1.00 3.25 C ATOM 212 CD2 PHE A 17 -4.225 3.725 -21.156 1.00 74.21 C ATOM 213 CE1 PHE A 17 -2.586 2.500 -19.311 1.00 25.21 C ATOM 214 CE2 PHE A 17 -4.719 3.397 -19.909 1.00 70.22 C ATOM 215 CZ PHE A 17 -3.898 2.783 -18.985 1.00 45.40 C ATOM 0 HA PHE A 17 -2.099 5.869 -22.347 1.00 3.42 H new ATOM 0 HB2 PHE A 17 -3.218 3.921 -23.555 1.00 25.25 H new ATOM 0 HB3 PHE A 17 -1.768 2.988 -23.240 1.00 25.25 H new ATOM 0 HD1 PHE A 17 -1.072 2.608 -20.808 1.00 3.25 H new ATOM 0 HD2 PHE A 17 -4.872 4.204 -21.876 1.00 74.21 H new ATOM 0 HE1 PHE A 17 -1.941 2.019 -18.590 1.00 25.21 H new ATOM 0 HE2 PHE A 17 -5.745 3.620 -19.657 1.00 70.22 H new ATOM 0 HZ PHE A 17 -4.281 2.524 -18.009 1.00 45.40 H new ATOM 225 N PHE A 18 0.153 5.829 -21.371 1.00 10.51 N ATOM 226 CA PHE A 18 1.270 5.718 -20.459 1.00 50.04 C ATOM 227 C PHE A 18 0.938 6.562 -19.248 1.00 10.14 C ATOM 228 O PHE A 18 0.502 7.708 -19.383 1.00 64.22 O ATOM 229 CB PHE A 18 2.596 6.161 -21.113 1.00 0.03 C ATOM 230 CG PHE A 18 2.638 7.600 -21.578 1.00 53.34 C ATOM 231 CD1 PHE A 18 2.242 7.945 -22.861 1.00 61.11 C ATOM 232 CD2 PHE A 18 3.083 8.605 -20.731 1.00 52.42 C ATOM 233 CE1 PHE A 18 2.283 9.260 -23.289 1.00 74.44 C ATOM 234 CE2 PHE A 18 3.126 9.919 -21.153 1.00 42.02 C ATOM 235 CZ PHE A 18 2.726 10.248 -22.433 1.00 11.54 C ATOM 0 H PHE A 18 -0.341 6.719 -21.304 1.00 10.51 H new ATOM 0 HA PHE A 18 1.420 4.677 -20.172 1.00 50.04 H new ATOM 0 HB2 PHE A 18 3.405 6.003 -20.399 1.00 0.03 H new ATOM 0 HB3 PHE A 18 2.794 5.514 -21.968 1.00 0.03 H new ATOM 0 HD1 PHE A 18 1.896 7.176 -23.536 1.00 61.11 H new ATOM 0 HD2 PHE A 18 3.400 8.356 -19.729 1.00 52.42 H new ATOM 0 HE1 PHE A 18 1.969 9.513 -24.291 1.00 74.44 H new ATOM 0 HE2 PHE A 18 3.473 10.690 -20.481 1.00 42.02 H new ATOM 0 HZ PHE A 18 2.760 11.276 -22.763 1.00 11.54 H new ATOM 245 N VAL A 19 1.109 6.001 -18.068 1.00 64.01 N ATOM 246 CA VAL A 19 0.614 6.642 -16.858 1.00 61.04 C ATOM 247 C VAL A 19 1.587 6.420 -15.708 1.00 43.40 C ATOM 248 O VAL A 19 2.040 5.297 -15.475 1.00 52.44 O ATOM 249 CB VAL A 19 -0.798 6.109 -16.468 1.00 53.32 C ATOM 250 CG1 VAL A 19 -1.334 6.835 -15.233 1.00 65.33 C ATOM 251 CG2 VAL A 19 -1.787 6.231 -17.639 1.00 2.33 C ATOM 0 H VAL A 19 1.582 5.110 -17.917 1.00 64.01 H new ATOM 0 HA VAL A 19 0.530 7.710 -17.059 1.00 61.04 H new ATOM 0 HB VAL A 19 -0.694 5.051 -16.227 1.00 53.32 H new ATOM 0 HG11 VAL A 19 -2.320 6.445 -14.981 1.00 65.33 H new ATOM 0 HG12 VAL A 19 -0.656 6.676 -14.395 1.00 65.33 H new ATOM 0 HG13 VAL A 19 -1.408 7.902 -15.442 1.00 65.33 H new ATOM 0 HG21 VAL A 19 -2.762 5.851 -17.333 1.00 2.33 H new ATOM 0 HG22 VAL A 19 -1.881 7.278 -17.929 1.00 2.33 H new ATOM 0 HG23 VAL A 19 -1.421 5.651 -18.486 1.00 2.33 H new ATOM 261 N LEU A 20 1.912 7.498 -15.008 1.00 71.33 N ATOM 262 CA LEU A 20 2.865 7.464 -13.906 1.00 52.24 C ATOM 263 C LEU A 20 2.177 7.944 -12.630 1.00 2.41 C ATOM 264 O LEU A 20 1.622 9.044 -12.593 1.00 61.32 O ATOM 265 CB LEU A 20 4.086 8.349 -14.252 1.00 34.34 C ATOM 266 CG LEU A 20 5.294 8.295 -13.287 1.00 23.03 C ATOM 267 CD1 LEU A 20 5.038 9.095 -12.011 1.00 45.00 C ATOM 268 CD2 LEU A 20 5.656 6.852 -12.951 1.00 31.20 C ATOM 0 H LEU A 20 1.522 8.423 -15.188 1.00 71.33 H new ATOM 0 HA LEU A 20 3.218 6.445 -13.745 1.00 52.24 H new ATOM 0 HB2 LEU A 20 4.435 8.070 -15.246 1.00 34.34 H new ATOM 0 HB3 LEU A 20 3.747 9.383 -14.312 1.00 34.34 H new ATOM 0 HG LEU A 20 6.139 8.755 -13.800 1.00 23.03 H new ATOM 0 HD11 LEU A 20 5.910 9.031 -11.360 1.00 45.00 H new ATOM 0 HD12 LEU A 20 4.851 10.138 -12.267 1.00 45.00 H new ATOM 0 HD13 LEU A 20 4.169 8.687 -11.494 1.00 45.00 H new ATOM 0 HD21 LEU A 20 6.508 6.839 -12.271 1.00 31.20 H new ATOM 0 HD22 LEU A 20 4.805 6.365 -12.475 1.00 31.20 H new ATOM 0 HD23 LEU A 20 5.914 6.319 -13.866 1.00 31.20 H new ATOM 280 N VAL A 21 2.197 7.114 -11.594 1.00 52.14 N ATOM 281 CA VAL A 21 1.663 7.503 -10.298 1.00 71.23 C ATOM 282 C VAL A 21 2.798 7.622 -9.287 1.00 12.22 C ATOM 283 O VAL A 21 3.603 6.701 -9.110 1.00 72.33 O ATOM 284 CB VAL A 21 0.576 6.513 -9.787 1.00 12.52 C ATOM 285 CG1 VAL A 21 -0.654 6.552 -10.692 1.00 73.44 C ATOM 286 CG2 VAL A 21 1.123 5.089 -9.689 1.00 14.24 C ATOM 0 H VAL A 21 2.577 6.168 -11.628 1.00 52.14 H new ATOM 0 HA VAL A 21 1.178 8.472 -10.416 1.00 71.23 H new ATOM 0 HB VAL A 21 0.283 6.829 -8.786 1.00 12.52 H new ATOM 0 HG11 VAL A 21 -1.403 5.853 -10.319 1.00 73.44 H new ATOM 0 HG12 VAL A 21 -1.069 7.560 -10.698 1.00 73.44 H new ATOM 0 HG13 VAL A 21 -0.369 6.271 -11.706 1.00 73.44 H new ATOM 0 HG21 VAL A 21 0.339 4.422 -9.329 1.00 14.24 H new ATOM 0 HG22 VAL A 21 1.457 4.759 -10.673 1.00 14.24 H new ATOM 0 HG23 VAL A 21 1.963 5.069 -8.995 1.00 14.24 H new ATOM 296 N ASN A 22 2.873 8.775 -8.646 1.00 5.53 N ATOM 297 CA ASN A 22 3.896 9.043 -7.651 1.00 74.14 C ATOM 298 C ASN A 22 3.452 8.490 -6.305 1.00 13.30 C ATOM 299 O ASN A 22 2.261 8.495 -5.993 1.00 42.42 O ATOM 300 CB ASN A 22 4.154 10.552 -7.547 1.00 33.32 C ATOM 301 CG ASN A 22 4.602 11.170 -8.863 1.00 72.42 C ATOM 302 OD1 ASN A 22 3.780 11.570 -9.687 1.00 41.10 O ATOM 303 ND2 ASN A 22 5.907 11.266 -9.067 1.00 14.32 N ATOM 0 H ASN A 22 2.228 9.550 -8.800 1.00 5.53 H new ATOM 0 HA ASN A 22 4.824 8.555 -7.950 1.00 74.14 H new ATOM 0 HB2 ASN A 22 3.244 11.048 -7.210 1.00 33.32 H new ATOM 0 HB3 ASN A 22 4.916 10.733 -6.789 1.00 33.32 H new ATOM 0 HD21 ASN A 22 6.259 11.682 -9.929 1.00 14.32 H new ATOM 0 HD22 ASN A 22 6.560 10.924 -8.362 1.00 14.32 H new ATOM 310 N ASP A 23 4.410 8.025 -5.508 1.00 70.14 N ATOM 311 CA ASP A 23 4.117 7.427 -4.203 1.00 12.10 C ATOM 312 C ASP A 23 3.328 8.392 -3.317 1.00 71.41 C ATOM 313 O ASP A 23 2.616 7.976 -2.402 1.00 71.12 O ATOM 314 CB ASP A 23 5.418 7.016 -3.502 1.00 34.54 C ATOM 315 CG ASP A 23 5.170 6.343 -2.160 1.00 42.35 C ATOM 316 OD1 ASP A 23 4.904 5.123 -2.143 1.00 1.54 O ATOM 317 OD2 ASP A 23 5.244 7.025 -1.118 1.00 24.14 O ATOM 0 H ASP A 23 5.402 8.050 -5.742 1.00 70.14 H new ATOM 0 HA ASP A 23 3.505 6.541 -4.370 1.00 12.10 H new ATOM 0 HB2 ASP A 23 5.976 6.337 -4.147 1.00 34.54 H new ATOM 0 HB3 ASP A 23 6.041 7.898 -3.353 1.00 34.54 H new ATOM 322 N GLU A 24 3.448 9.683 -3.609 1.00 62.34 N ATOM 323 CA GLU A 24 2.750 10.722 -2.856 1.00 11.53 C ATOM 324 C GLU A 24 1.344 10.967 -3.432 1.00 61.53 C ATOM 325 O GLU A 24 0.767 12.040 -3.254 1.00 72.22 O ATOM 326 CB GLU A 24 3.588 12.008 -2.875 1.00 73.32 C ATOM 327 CG GLU A 24 5.021 11.802 -2.379 1.00 13.22 C ATOM 328 CD GLU A 24 5.875 13.060 -2.456 1.00 2.14 C ATOM 329 OE1 GLU A 24 5.656 13.882 -3.369 1.00 51.24 O ATOM 330 OE2 GLU A 24 6.788 13.219 -1.619 1.00 11.22 O ATOM 0 H GLU A 24 4.028 10.038 -4.369 1.00 62.34 H new ATOM 0 HA GLU A 24 2.624 10.395 -1.824 1.00 11.53 H new ATOM 0 HB2 GLU A 24 3.615 12.401 -3.891 1.00 73.32 H new ATOM 0 HB3 GLU A 24 3.101 12.761 -2.255 1.00 73.32 H new ATOM 0 HG2 GLU A 24 4.994 11.453 -1.347 1.00 13.22 H new ATOM 0 HG3 GLU A 24 5.492 11.016 -2.969 1.00 13.22 H new ATOM 337 N GLU A 25 0.816 9.950 -4.129 1.00 62.13 N ATOM 338 CA GLU A 25 -0.550 9.955 -4.673 1.00 0.22 C ATOM 339 C GLU A 25 -0.725 10.975 -5.798 1.00 61.13 C ATOM 340 O GLU A 25 -1.848 11.372 -6.119 1.00 70.13 O ATOM 341 CB GLU A 25 -1.597 10.193 -3.570 1.00 4.34 C ATOM 342 CG GLU A 25 -1.707 9.048 -2.572 1.00 45.50 C ATOM 343 CD GLU A 25 -2.891 9.200 -1.631 1.00 73.30 C ATOM 344 OE1 GLU A 25 -4.022 8.838 -2.025 1.00 62.44 O ATOM 345 OE2 GLU A 25 -2.702 9.682 -0.497 1.00 32.12 O ATOM 0 H GLU A 25 1.330 9.093 -4.333 1.00 62.13 H new ATOM 0 HA GLU A 25 -0.713 8.964 -5.097 1.00 0.22 H new ATOM 0 HB2 GLU A 25 -1.345 11.108 -3.033 1.00 4.34 H new ATOM 0 HB3 GLU A 25 -2.570 10.354 -4.034 1.00 4.34 H new ATOM 0 HG2 GLU A 25 -1.798 8.107 -3.114 1.00 45.50 H new ATOM 0 HG3 GLU A 25 -0.789 8.992 -1.987 1.00 45.50 H new ATOM 352 N GLN A 26 0.378 11.379 -6.415 1.00 10.22 N ATOM 353 CA GLN A 26 0.315 12.281 -7.561 1.00 54.01 C ATOM 354 C GLN A 26 0.048 11.486 -8.838 1.00 30.13 C ATOM 355 O GLN A 26 0.841 10.627 -9.219 1.00 21.03 O ATOM 356 CB GLN A 26 1.616 13.087 -7.703 1.00 31.13 C ATOM 357 CG GLN A 26 1.847 14.117 -6.601 1.00 12.34 C ATOM 358 CD GLN A 26 0.854 15.273 -6.636 1.00 24.51 C ATOM 359 OE1 GLN A 26 -0.308 15.114 -7.022 1.00 3.34 O ATOM 360 NE2 GLN A 26 1.309 16.450 -6.251 1.00 4.44 N ATOM 0 H GLN A 26 1.321 11.100 -6.145 1.00 10.22 H new ATOM 0 HA GLN A 26 -0.503 12.983 -7.397 1.00 54.01 H new ATOM 0 HB2 GLN A 26 2.458 12.394 -7.717 1.00 31.13 H new ATOM 0 HB3 GLN A 26 1.608 13.599 -8.665 1.00 31.13 H new ATOM 0 HG2 GLN A 26 1.783 13.622 -5.632 1.00 12.34 H new ATOM 0 HG3 GLN A 26 2.858 14.513 -6.690 1.00 12.34 H new ATOM 0 HE21 GLN A 26 2.275 16.546 -5.938 1.00 4.44 H new ATOM 0 HE22 GLN A 26 0.695 17.264 -6.267 1.00 4.44 H new ATOM 369 N HIS A 27 -1.080 11.766 -9.480 1.00 62.23 N ATOM 370 CA HIS A 27 -1.436 11.117 -10.742 1.00 32.31 C ATOM 371 C HIS A 27 -0.950 11.973 -11.905 1.00 32.43 C ATOM 372 O HIS A 27 -1.384 13.112 -12.067 1.00 70.43 O ATOM 373 CB HIS A 27 -2.958 10.882 -10.834 1.00 4.31 C ATOM 374 CG HIS A 27 -3.790 12.121 -10.653 1.00 71.13 C ATOM 375 ND1 HIS A 27 -4.232 12.900 -11.700 1.00 63.43 N ATOM 376 CD2 HIS A 27 -4.262 12.708 -9.529 1.00 74.11 C ATOM 377 CE1 HIS A 27 -4.934 13.914 -11.227 1.00 60.13 C ATOM 378 NE2 HIS A 27 -4.968 13.821 -9.911 1.00 72.25 N ATOM 0 H HIS A 27 -1.769 12.441 -9.148 1.00 62.23 H new ATOM 0 HA HIS A 27 -0.951 10.142 -10.787 1.00 32.31 H new ATOM 0 HB2 HIS A 27 -3.188 10.444 -11.805 1.00 4.31 H new ATOM 0 HB3 HIS A 27 -3.247 10.152 -10.078 1.00 4.31 H new ATOM 0 HD2 HIS A 27 -4.111 12.364 -8.517 1.00 74.11 H new ATOM 0 HE1 HIS A 27 -5.401 14.688 -11.817 1.00 60.13 H new ATOM 0 HE2 HIS A 27 -5.441 14.469 -9.282 1.00 72.25 H new ATOM 387 N SER A 28 -0.035 11.433 -12.699 1.00 43.31 N ATOM 388 CA SER A 28 0.586 12.193 -13.772 1.00 70.43 C ATOM 389 C SER A 28 1.045 11.266 -14.897 1.00 3.04 C ATOM 390 O SER A 28 0.744 10.070 -14.903 1.00 45.11 O ATOM 391 CB SER A 28 1.778 12.989 -13.209 1.00 24.32 C ATOM 392 OG SER A 28 2.337 13.865 -14.178 1.00 33.21 O ATOM 0 H SER A 28 0.293 10.470 -12.619 1.00 43.31 H new ATOM 0 HA SER A 28 -0.146 12.885 -14.187 1.00 70.43 H new ATOM 0 HB2 SER A 28 1.453 13.566 -12.343 1.00 24.32 H new ATOM 0 HB3 SER A 28 2.545 12.297 -12.861 1.00 24.32 H new ATOM 0 HG SER A 28 3.089 14.353 -13.783 1.00 33.21 H new ATOM 398 N LEU A 29 1.757 11.838 -15.859 1.00 3.41 N ATOM 399 CA LEU A 29 2.377 11.080 -16.934 1.00 62.52 C ATOM 400 C LEU A 29 3.865 11.409 -16.986 1.00 23.32 C ATOM 401 O LEU A 29 4.372 12.136 -16.127 1.00 31.35 O ATOM 402 CB LEU A 29 1.677 11.377 -18.277 1.00 32.03 C ATOM 403 CG LEU A 29 1.443 12.866 -18.618 1.00 23.25 C ATOM 404 CD1 LEU A 29 2.751 13.587 -18.959 1.00 5.44 C ATOM 405 CD2 LEU A 29 0.450 12.993 -19.768 1.00 25.14 C ATOM 0 H LEU A 29 1.920 12.843 -15.915 1.00 3.41 H new ATOM 0 HA LEU A 29 2.267 10.012 -16.744 1.00 62.52 H new ATOM 0 HB2 LEU A 29 2.270 10.933 -19.076 1.00 32.03 H new ATOM 0 HB3 LEU A 29 0.712 10.871 -18.278 1.00 32.03 H new ATOM 0 HG LEU A 29 1.028 13.346 -17.732 1.00 23.25 H new ATOM 0 HD11 LEU A 29 2.541 14.631 -19.192 1.00 5.44 H new ATOM 0 HD12 LEU A 29 3.428 13.535 -18.106 1.00 5.44 H new ATOM 0 HD13 LEU A 29 3.216 13.109 -19.821 1.00 5.44 H new ATOM 0 HD21 LEU A 29 0.293 14.047 -19.999 1.00 25.14 H new ATOM 0 HD22 LEU A 29 0.844 12.484 -20.647 1.00 25.14 H new ATOM 0 HD23 LEU A 29 -0.499 12.540 -19.481 1.00 25.14 H new ATOM 417 N TRP A 30 4.556 10.879 -17.983 1.00 23.42 N ATOM 418 CA TRP A 30 5.984 11.119 -18.140 1.00 41.14 C ATOM 419 C TRP A 30 6.346 11.185 -19.623 1.00 34.24 C ATOM 420 O TRP A 30 5.966 10.302 -20.393 1.00 3.43 O ATOM 421 CB TRP A 30 6.787 10.015 -17.429 1.00 13.11 C ATOM 422 CG TRP A 30 6.539 8.633 -17.967 1.00 12.31 C ATOM 423 CD1 TRP A 30 5.481 7.815 -17.688 1.00 71.00 C ATOM 424 CD2 TRP A 30 7.378 7.908 -18.873 1.00 3.12 C ATOM 425 NE1 TRP A 30 5.609 6.629 -18.370 1.00 33.35 N ATOM 426 CE2 TRP A 30 6.766 6.662 -19.104 1.00 25.44 C ATOM 427 CE3 TRP A 30 8.586 8.194 -19.515 1.00 53.21 C ATOM 428 CZ2 TRP A 30 7.324 5.708 -19.948 1.00 51.20 C ATOM 429 CZ3 TRP A 30 9.137 7.244 -20.352 1.00 55.34 C ATOM 430 CH2 TRP A 30 8.507 6.012 -20.561 1.00 73.31 C ATOM 0 H TRP A 30 4.150 10.277 -18.699 1.00 23.42 H new ATOM 0 HA TRP A 30 6.237 12.076 -17.683 1.00 41.14 H new ATOM 0 HB2 TRP A 30 7.850 10.241 -17.514 1.00 13.11 H new ATOM 0 HB3 TRP A 30 6.542 10.029 -16.367 1.00 13.11 H new ATOM 0 HD1 TRP A 30 4.663 8.064 -17.028 1.00 71.00 H new ATOM 0 HE1 TRP A 30 4.950 5.851 -18.336 1.00 33.35 H new ATOM 0 HE3 TRP A 30 9.080 9.142 -19.359 1.00 53.21 H new ATOM 0 HZ2 TRP A 30 6.838 4.758 -20.114 1.00 51.20 H new ATOM 0 HZ3 TRP A 30 10.070 7.455 -20.854 1.00 55.34 H new ATOM 0 HH2 TRP A 30 8.964 5.288 -21.219 1.00 73.31 H new ATOM 441 N PRO A 31 7.057 12.248 -20.054 1.00 52.54 N ATOM 442 CA PRO A 31 7.519 12.377 -21.443 1.00 35.33 C ATOM 443 C PRO A 31 8.328 11.154 -21.877 1.00 43.41 C ATOM 444 O PRO A 31 9.249 10.737 -21.176 1.00 35.31 O ATOM 445 CB PRO A 31 8.397 13.638 -21.417 1.00 30.22 C ATOM 446 CG PRO A 31 7.892 14.425 -20.255 1.00 33.12 C ATOM 447 CD PRO A 31 7.463 13.406 -19.232 1.00 24.30 C ATOM 0 HA PRO A 31 6.696 12.447 -22.154 1.00 35.33 H new ATOM 0 HB2 PRO A 31 9.450 13.385 -21.297 1.00 30.22 H new ATOM 0 HB3 PRO A 31 8.309 14.202 -22.346 1.00 30.22 H new ATOM 0 HG2 PRO A 31 8.669 15.078 -19.856 1.00 33.12 H new ATOM 0 HG3 PRO A 31 7.058 15.063 -20.546 1.00 33.12 H new ATOM 0 HD2 PRO A 31 8.276 13.151 -18.553 1.00 24.30 H new ATOM 0 HD3 PRO A 31 6.639 13.773 -18.620 1.00 24.30 H new ATOM 455 N ALA A 32 7.983 10.599 -23.035 1.00 64.13 N ATOM 456 CA ALA A 32 8.570 9.345 -23.520 1.00 5.22 C ATOM 457 C ALA A 32 10.106 9.353 -23.490 1.00 54.03 C ATOM 458 O ALA A 32 10.732 8.301 -23.337 1.00 51.42 O ATOM 459 CB ALA A 32 8.072 9.046 -24.929 1.00 31.45 C ATOM 0 H ALA A 32 7.290 11.002 -23.666 1.00 64.13 H new ATOM 0 HA ALA A 32 8.246 8.558 -22.839 1.00 5.22 H new ATOM 0 HB1 ALA A 32 8.513 8.113 -25.281 1.00 31.45 H new ATOM 0 HB2 ALA A 32 6.986 8.953 -24.919 1.00 31.45 H new ATOM 0 HB3 ALA A 32 8.360 9.858 -25.597 1.00 31.45 H new ATOM 465 N PHE A 33 10.706 10.531 -23.646 1.00 65.24 N ATOM 466 CA PHE A 33 12.167 10.654 -23.665 1.00 41.30 C ATOM 467 C PHE A 33 12.735 10.681 -22.244 1.00 64.43 C ATOM 468 O PHE A 33 13.871 10.258 -22.011 1.00 54.03 O ATOM 469 CB PHE A 33 12.577 11.929 -24.423 1.00 70.23 C ATOM 470 CG PHE A 33 14.068 12.173 -24.458 1.00 14.54 C ATOM 471 CD1 PHE A 33 14.906 11.331 -25.174 1.00 21.21 C ATOM 472 CD2 PHE A 33 14.630 13.246 -23.776 1.00 34.35 C ATOM 473 CE1 PHE A 33 16.269 11.554 -25.212 1.00 25.54 C ATOM 474 CE2 PHE A 33 15.994 13.471 -23.812 1.00 3.51 C ATOM 475 CZ PHE A 33 16.815 12.623 -24.531 1.00 72.43 C ATOM 0 H PHE A 33 10.207 11.413 -23.761 1.00 65.24 H new ATOM 0 HA PHE A 33 12.577 9.784 -24.177 1.00 41.30 H new ATOM 0 HB2 PHE A 33 12.206 11.866 -25.446 1.00 70.23 H new ATOM 0 HB3 PHE A 33 12.090 12.787 -23.959 1.00 70.23 H new ATOM 0 HD1 PHE A 33 14.488 10.491 -25.708 1.00 21.21 H new ATOM 0 HD2 PHE A 33 13.994 13.912 -23.211 1.00 34.35 H new ATOM 0 HE1 PHE A 33 16.908 10.891 -25.776 1.00 25.54 H new ATOM 0 HE2 PHE A 33 16.418 14.309 -23.278 1.00 3.51 H new ATOM 0 HZ PHE A 33 17.881 12.796 -24.560 1.00 72.43 H new ATOM 485 N ALA A 34 11.931 11.148 -21.300 1.00 11.31 N ATOM 486 CA ALA A 34 12.372 11.309 -19.921 1.00 4.15 C ATOM 487 C ALA A 34 12.458 9.960 -19.208 1.00 15.35 C ATOM 488 O ALA A 34 11.788 8.997 -19.588 1.00 1.33 O ATOM 489 CB ALA A 34 11.432 12.249 -19.175 1.00 42.14 C ATOM 0 H ALA A 34 10.963 11.424 -21.465 1.00 11.31 H new ATOM 0 HA ALA A 34 13.371 11.745 -19.932 1.00 4.15 H new ATOM 0 HB1 ALA A 34 11.772 12.362 -18.145 1.00 42.14 H new ATOM 0 HB2 ALA A 34 11.428 13.223 -19.664 1.00 42.14 H new ATOM 0 HB3 ALA A 34 10.424 11.835 -19.181 1.00 42.14 H new ATOM 495 N ASP A 35 13.296 9.896 -18.180 1.00 65.10 N ATOM 496 CA ASP A 35 13.443 8.688 -17.374 1.00 21.44 C ATOM 497 C ASP A 35 12.543 8.773 -16.146 1.00 35.34 C ATOM 498 O ASP A 35 12.397 9.843 -15.552 1.00 10.32 O ATOM 499 CB ASP A 35 14.908 8.502 -16.955 1.00 10.33 C ATOM 500 CG ASP A 35 15.110 7.347 -15.980 1.00 71.31 C ATOM 501 OD1 ASP A 35 14.971 6.175 -16.396 1.00 74.13 O ATOM 502 OD2 ASP A 35 15.404 7.609 -14.790 1.00 62.15 O ATOM 0 H ASP A 35 13.888 10.672 -17.883 1.00 65.10 H new ATOM 0 HA ASP A 35 13.145 7.825 -17.970 1.00 21.44 H new ATOM 0 HB2 ASP A 35 15.515 8.329 -17.844 1.00 10.33 H new ATOM 0 HB3 ASP A 35 15.268 9.423 -16.497 1.00 10.33 H new ATOM 507 N VAL A 36 11.912 7.658 -15.792 1.00 51.02 N ATOM 508 CA VAL A 36 11.049 7.602 -14.616 1.00 14.20 C ATOM 509 C VAL A 36 11.897 7.450 -13.351 1.00 74.22 C ATOM 510 O VAL A 36 12.522 6.404 -13.151 1.00 4.35 O ATOM 511 CB VAL A 36 10.047 6.420 -14.699 1.00 52.15 C ATOM 512 CG1 VAL A 36 9.156 6.369 -13.458 1.00 54.14 C ATOM 513 CG2 VAL A 36 9.208 6.509 -15.973 1.00 3.12 C ATOM 0 H VAL A 36 11.982 6.779 -16.304 1.00 51.02 H new ATOM 0 HA VAL A 36 10.484 8.533 -14.579 1.00 14.20 H new ATOM 0 HB VAL A 36 10.620 5.493 -14.736 1.00 52.15 H new ATOM 0 HG11 VAL A 36 8.463 5.532 -13.542 1.00 54.14 H new ATOM 0 HG12 VAL A 36 9.775 6.240 -12.570 1.00 54.14 H new ATOM 0 HG13 VAL A 36 8.593 7.299 -13.376 1.00 54.14 H new ATOM 0 HG21 VAL A 36 8.513 5.670 -16.010 1.00 3.12 H new ATOM 0 HG22 VAL A 36 8.649 7.445 -15.976 1.00 3.12 H new ATOM 0 HG23 VAL A 36 9.863 6.476 -16.843 1.00 3.12 H new ATOM 523 N PRO A 37 11.943 8.491 -12.492 1.00 42.20 N ATOM 524 CA PRO A 37 12.729 8.461 -11.251 1.00 21.34 C ATOM 525 C PRO A 37 12.330 7.295 -10.348 1.00 1.14 C ATOM 526 O PRO A 37 11.140 7.043 -10.126 1.00 71.23 O ATOM 527 CB PRO A 37 12.406 9.808 -10.581 1.00 33.33 C ATOM 528 CG PRO A 37 11.946 10.686 -11.697 1.00 74.14 C ATOM 529 CD PRO A 37 11.235 9.777 -12.660 1.00 3.15 C ATOM 0 HA PRO A 37 13.793 8.321 -11.443 1.00 21.34 H new ATOM 0 HB2 PRO A 37 11.633 9.697 -9.820 1.00 33.33 H new ATOM 0 HB3 PRO A 37 13.283 10.224 -10.086 1.00 33.33 H new ATOM 0 HG2 PRO A 37 11.280 11.468 -11.332 1.00 74.14 H new ATOM 0 HG3 PRO A 37 12.789 11.184 -12.177 1.00 74.14 H new ATOM 0 HD2 PRO A 37 10.175 9.688 -12.422 1.00 3.15 H new ATOM 0 HD3 PRO A 37 11.302 10.143 -13.684 1.00 3.15 H new ATOM 537 N ALA A 38 13.330 6.584 -9.839 1.00 5.25 N ATOM 538 CA ALA A 38 13.097 5.426 -8.983 1.00 34.34 C ATOM 539 C ALA A 38 12.297 5.821 -7.744 1.00 32.33 C ATOM 540 O ALA A 38 12.581 6.841 -7.108 1.00 13.31 O ATOM 541 CB ALA A 38 14.423 4.781 -8.585 1.00 11.05 C ATOM 0 H ALA A 38 14.315 6.791 -10.005 1.00 5.25 H new ATOM 0 HA ALA A 38 12.514 4.696 -9.545 1.00 34.34 H new ATOM 0 HB1 ALA A 38 14.231 3.919 -7.947 1.00 11.05 H new ATOM 0 HB2 ALA A 38 14.954 4.458 -9.481 1.00 11.05 H new ATOM 0 HB3 ALA A 38 15.032 5.505 -8.043 1.00 11.05 H new ATOM 547 N GLY A 39 11.304 5.008 -7.400 1.00 34.21 N ATOM 548 CA GLY A 39 10.451 5.298 -6.260 1.00 13.01 C ATOM 549 C GLY A 39 9.024 5.585 -6.673 1.00 60.32 C ATOM 550 O GLY A 39 8.094 5.420 -5.877 1.00 53.32 O ATOM 0 H GLY A 39 11.073 4.146 -7.894 1.00 34.21 H new ATOM 0 HA2 GLY A 39 10.466 4.452 -5.573 1.00 13.01 H new ATOM 0 HA3 GLY A 39 10.850 6.155 -5.718 1.00 13.01 H new ATOM 554 N TRP A 40 8.846 6.034 -7.912 1.00 51.51 N ATOM 555 CA TRP A 40 7.514 6.241 -8.472 1.00 73.43 C ATOM 556 C TRP A 40 7.073 4.963 -9.180 1.00 13.52 C ATOM 557 O TRP A 40 7.914 4.174 -9.611 1.00 74.51 O ATOM 558 CB TRP A 40 7.504 7.428 -9.450 1.00 45.14 C ATOM 559 CG TRP A 40 8.156 8.684 -8.922 1.00 44.13 C ATOM 560 CD1 TRP A 40 8.930 9.553 -9.636 1.00 34.43 C ATOM 561 CD2 TRP A 40 8.099 9.210 -7.583 1.00 12.14 C ATOM 562 NE1 TRP A 40 9.350 10.583 -8.834 1.00 74.20 N ATOM 563 CE2 TRP A 40 8.857 10.396 -7.571 1.00 71.13 C ATOM 564 CE3 TRP A 40 7.482 8.799 -6.398 1.00 32.41 C ATOM 565 CZ2 TRP A 40 9.013 11.171 -6.426 1.00 14.53 C ATOM 566 CZ3 TRP A 40 7.637 9.567 -5.261 1.00 71.15 C ATOM 567 CH2 TRP A 40 8.398 10.743 -5.281 1.00 62.31 C ATOM 0 H TRP A 40 9.609 6.262 -8.549 1.00 51.51 H new ATOM 0 HA TRP A 40 6.819 6.475 -7.665 1.00 73.43 H new ATOM 0 HB2 TRP A 40 8.011 7.130 -10.368 1.00 45.14 H new ATOM 0 HB3 TRP A 40 6.471 7.654 -9.715 1.00 45.14 H new ATOM 0 HD1 TRP A 40 9.176 9.445 -10.682 1.00 34.43 H new ATOM 0 HE1 TRP A 40 9.936 11.363 -9.131 1.00 74.20 H new ATOM 0 HE3 TRP A 40 6.893 7.894 -6.372 1.00 32.41 H new ATOM 0 HZ2 TRP A 40 9.599 12.078 -6.440 1.00 14.53 H new ATOM 0 HZ3 TRP A 40 7.164 9.256 -4.341 1.00 71.15 H new ATOM 0 HH2 TRP A 40 8.501 11.323 -4.376 1.00 62.31 H new ATOM 578 N ARG A 41 5.765 4.750 -9.297 1.00 24.31 N ATOM 579 CA ARG A 41 5.255 3.524 -9.908 1.00 20.05 C ATOM 580 C ARG A 41 4.623 3.835 -11.261 1.00 55.23 C ATOM 581 O ARG A 41 3.743 4.691 -11.367 1.00 13.03 O ATOM 582 CB ARG A 41 4.220 2.866 -8.982 1.00 53.34 C ATOM 583 CG ARG A 41 4.665 2.782 -7.523 1.00 52.42 C ATOM 584 CD ARG A 41 5.979 2.023 -7.360 1.00 12.34 C ATOM 585 NE ARG A 41 6.487 2.105 -5.990 1.00 63.22 N ATOM 586 CZ ARG A 41 7.755 1.874 -5.639 1.00 44.45 C ATOM 587 NH1 ARG A 41 8.655 1.510 -6.548 1.00 42.12 N ATOM 588 NH2 ARG A 41 8.120 2.000 -4.371 1.00 31.14 N ATOM 0 H ARG A 41 5.046 5.401 -8.981 1.00 24.31 H new ATOM 0 HA ARG A 41 6.085 2.834 -10.058 1.00 20.05 H new ATOM 0 HB2 ARG A 41 3.288 3.428 -9.036 1.00 53.34 H new ATOM 0 HB3 ARG A 41 4.007 1.861 -9.346 1.00 53.34 H new ATOM 0 HG2 ARG A 41 4.778 3.789 -7.121 1.00 52.42 H new ATOM 0 HG3 ARG A 41 3.889 2.290 -6.937 1.00 52.42 H new ATOM 0 HD2 ARG A 41 5.831 0.978 -7.631 1.00 12.34 H new ATOM 0 HD3 ARG A 41 6.721 2.429 -8.048 1.00 12.34 H new ATOM 0 HE ARG A 41 5.828 2.356 -5.253 1.00 63.22 H new ATOM 0 HH11 ARG A 41 8.380 1.405 -7.524 1.00 42.12 H new ATOM 0 HH12 ARG A 41 9.620 1.336 -6.269 1.00 42.12 H new ATOM 0 HH21 ARG A 41 7.434 2.272 -3.667 1.00 31.14 H new ATOM 0 HH22 ARG A 41 9.087 1.824 -4.099 1.00 31.14 H new ATOM 602 N VAL A 42 5.076 3.139 -12.295 1.00 41.41 N ATOM 603 CA VAL A 42 4.531 3.322 -13.635 1.00 54.33 C ATOM 604 C VAL A 42 3.383 2.340 -13.891 1.00 41.04 C ATOM 605 O VAL A 42 3.545 1.125 -13.756 1.00 60.22 O ATOM 606 CB VAL A 42 5.631 3.185 -14.726 1.00 3.04 C ATOM 607 CG1 VAL A 42 6.236 1.782 -14.739 1.00 41.04 C ATOM 608 CG2 VAL A 42 5.084 3.564 -16.103 1.00 13.44 C ATOM 0 H VAL A 42 5.819 2.443 -12.233 1.00 41.41 H new ATOM 0 HA VAL A 42 4.137 4.337 -13.695 1.00 54.33 H new ATOM 0 HB VAL A 42 6.432 3.882 -14.478 1.00 3.04 H new ATOM 0 HG11 VAL A 42 7.001 1.723 -15.513 1.00 41.04 H new ATOM 0 HG12 VAL A 42 6.685 1.570 -13.769 1.00 41.04 H new ATOM 0 HG13 VAL A 42 5.454 1.051 -14.944 1.00 41.04 H new ATOM 0 HG21 VAL A 42 5.872 3.460 -16.849 1.00 13.44 H new ATOM 0 HG22 VAL A 42 4.254 2.906 -16.358 1.00 13.44 H new ATOM 0 HG23 VAL A 42 4.736 4.597 -16.085 1.00 13.44 H new ATOM 618 N VAL A 43 2.216 2.873 -14.229 1.00 12.04 N ATOM 619 CA VAL A 43 1.061 2.046 -14.566 1.00 4.12 C ATOM 620 C VAL A 43 1.270 1.411 -15.939 1.00 0.32 C ATOM 621 O VAL A 43 0.966 0.238 -16.153 1.00 14.03 O ATOM 622 CB VAL A 43 -0.251 2.874 -14.565 1.00 51.33 C ATOM 623 CG1 VAL A 43 -1.461 2.003 -14.909 1.00 51.05 C ATOM 624 CG2 VAL A 43 -0.448 3.563 -13.214 1.00 73.33 C ATOM 0 H VAL A 43 2.042 3.877 -14.278 1.00 12.04 H new ATOM 0 HA VAL A 43 0.968 1.269 -13.808 1.00 4.12 H new ATOM 0 HB VAL A 43 -0.164 3.639 -15.337 1.00 51.33 H new ATOM 0 HG11 VAL A 43 -2.364 2.614 -14.900 1.00 51.05 H new ATOM 0 HG12 VAL A 43 -1.327 1.569 -15.900 1.00 51.05 H new ATOM 0 HG13 VAL A 43 -1.556 1.205 -14.173 1.00 51.05 H new ATOM 0 HG21 VAL A 43 -1.373 4.139 -13.231 1.00 73.33 H new ATOM 0 HG22 VAL A 43 -0.503 2.811 -12.427 1.00 73.33 H new ATOM 0 HG23 VAL A 43 0.392 4.230 -13.020 1.00 73.33 H new ATOM 634 N HIS A 44 1.806 2.204 -16.860 1.00 64.55 N ATOM 635 CA HIS A 44 2.157 1.724 -18.194 1.00 44.42 C ATOM 636 C HIS A 44 3.148 2.688 -18.829 1.00 73.35 C ATOM 637 O HIS A 44 3.040 3.905 -18.636 1.00 2.12 O ATOM 638 CB HIS A 44 0.915 1.583 -19.086 1.00 33.41 C ATOM 639 CG HIS A 44 1.188 0.852 -20.372 1.00 64.22 C ATOM 640 ND1 HIS A 44 1.474 1.482 -21.565 1.00 63.31 N ATOM 641 CD2 HIS A 44 1.219 -0.477 -20.637 1.00 24.33 C ATOM 642 CE1 HIS A 44 1.667 0.573 -22.504 1.00 61.35 C ATOM 643 NE2 HIS A 44 1.518 -0.623 -21.968 1.00 12.24 N ATOM 0 H HIS A 44 2.009 3.192 -16.706 1.00 64.55 H new ATOM 0 HA HIS A 44 2.608 0.736 -18.098 1.00 44.42 H new ATOM 0 HB2 HIS A 44 0.137 1.055 -18.534 1.00 33.41 H new ATOM 0 HB3 HIS A 44 0.526 2.575 -19.315 1.00 33.41 H new ATOM 0 HD1 HIS A 44 1.528 2.491 -21.701 1.00 63.31 H new ATOM 0 HD2 HIS A 44 1.041 -1.274 -19.930 1.00 24.33 H new ATOM 0 HE1 HIS A 44 1.907 0.775 -23.537 1.00 61.35 H new ATOM 652 N GLY A 45 4.115 2.142 -19.560 1.00 42.11 N ATOM 653 CA GLY A 45 5.130 2.958 -20.201 1.00 12.53 C ATOM 654 C GLY A 45 4.695 3.468 -21.561 1.00 61.03 C ATOM 655 O GLY A 45 3.526 3.334 -21.932 1.00 13.13 O ATOM 0 H GLY A 45 4.214 1.140 -19.721 1.00 42.11 H new ATOM 0 HA2 GLY A 45 5.369 3.806 -19.559 1.00 12.53 H new ATOM 0 HA3 GLY A 45 6.044 2.374 -20.311 1.00 12.53 H new ATOM 659 N GLU A 46 5.643 4.061 -22.291 1.00 70.20 N ATOM 660 CA GLU A 46 5.397 4.609 -23.629 1.00 12.32 C ATOM 661 C GLU A 46 4.737 3.559 -24.528 1.00 41.42 C ATOM 662 O GLU A 46 5.094 2.379 -24.482 1.00 12.04 O ATOM 663 CB GLU A 46 6.725 5.106 -24.228 1.00 10.22 C ATOM 664 CG GLU A 46 7.829 4.048 -24.247 1.00 43.31 C ATOM 665 CD GLU A 46 9.194 4.615 -24.611 1.00 74.34 C ATOM 666 OE1 GLU A 46 9.456 4.842 -25.813 1.00 62.12 O ATOM 667 OE2 GLU A 46 10.022 4.832 -23.695 1.00 5.12 O ATOM 0 H GLU A 46 6.605 4.175 -21.971 1.00 70.20 H new ATOM 0 HA GLU A 46 4.710 5.452 -23.556 1.00 12.32 H new ATOM 0 HB2 GLU A 46 6.547 5.450 -25.247 1.00 10.22 H new ATOM 0 HB3 GLU A 46 7.070 5.968 -23.657 1.00 10.22 H new ATOM 0 HG2 GLU A 46 7.888 3.576 -23.266 1.00 43.31 H new ATOM 0 HG3 GLU A 46 7.564 3.268 -24.961 1.00 43.31 H new ATOM 674 N ALA A 47 3.778 3.991 -25.345 1.00 23.10 N ATOM 675 CA ALA A 47 2.938 3.058 -26.093 1.00 63.51 C ATOM 676 C ALA A 47 2.590 3.577 -27.491 1.00 73.41 C ATOM 677 O ALA A 47 3.021 4.661 -27.893 1.00 62.32 O ATOM 678 CB ALA A 47 1.672 2.764 -25.301 1.00 61.02 C ATOM 0 H ALA A 47 3.564 4.975 -25.505 1.00 23.10 H new ATOM 0 HA ALA A 47 3.506 2.138 -26.233 1.00 63.51 H new ATOM 0 HB1 ALA A 47 1.046 2.068 -25.860 1.00 61.02 H new ATOM 0 HB2 ALA A 47 1.938 2.322 -24.341 1.00 61.02 H new ATOM 0 HB3 ALA A 47 1.124 3.691 -25.134 1.00 61.02 H new ATOM 684 N ASP A 48 1.794 2.784 -28.213 1.00 43.44 N ATOM 685 CA ASP A 48 1.465 3.036 -29.618 1.00 51.31 C ATOM 686 C ASP A 48 0.184 3.868 -29.774 1.00 41.22 C ATOM 687 O ASP A 48 -0.463 4.240 -28.791 1.00 41.42 O ATOM 688 CB ASP A 48 1.299 1.699 -30.354 1.00 34.15 C ATOM 689 CG ASP A 48 0.066 0.931 -29.900 1.00 34.52 C ATOM 690 OD1 ASP A 48 0.016 0.511 -28.724 1.00 61.52 O ATOM 691 OD2 ASP A 48 -0.861 0.750 -30.714 1.00 44.10 O ATOM 0 H ASP A 48 1.357 1.943 -27.836 1.00 43.44 H new ATOM 0 HA ASP A 48 2.286 3.609 -30.050 1.00 51.31 H new ATOM 0 HB2 ASP A 48 1.233 1.884 -31.426 1.00 34.15 H new ATOM 0 HB3 ASP A 48 2.185 1.086 -30.191 1.00 34.15 H new ATOM 696 N ARG A 49 -0.173 4.141 -31.032 1.00 53.53 N ATOM 697 CA ARG A 49 -1.331 4.972 -31.378 1.00 35.31 C ATOM 698 C ARG A 49 -2.643 4.367 -30.853 1.00 63.41 C ATOM 699 O ARG A 49 -3.515 5.087 -30.357 1.00 64.05 O ATOM 700 CB ARG A 49 -1.376 5.164 -32.907 1.00 64.50 C ATOM 701 CG ARG A 49 -2.410 6.177 -33.413 1.00 25.32 C ATOM 702 CD ARG A 49 -3.789 5.556 -33.618 1.00 61.13 C ATOM 703 NE ARG A 49 -4.747 6.522 -34.163 1.00 44.12 N ATOM 704 CZ ARG A 49 -5.908 6.191 -34.730 1.00 64.24 C ATOM 705 NH1 ARG A 49 -6.265 4.915 -34.835 1.00 24.55 N ATOM 706 NH2 ARG A 49 -6.714 7.138 -35.194 1.00 74.33 N ATOM 0 H ARG A 49 0.335 3.790 -31.844 1.00 53.53 H new ATOM 0 HA ARG A 49 -1.223 5.944 -30.896 1.00 35.31 H new ATOM 0 HB2 ARG A 49 -0.389 5.478 -33.246 1.00 64.50 H new ATOM 0 HB3 ARG A 49 -1.580 4.199 -33.371 1.00 64.50 H new ATOM 0 HG2 ARG A 49 -2.488 6.998 -32.700 1.00 25.32 H new ATOM 0 HG3 ARG A 49 -2.064 6.604 -34.354 1.00 25.32 H new ATOM 0 HD2 ARG A 49 -3.707 4.705 -34.294 1.00 61.13 H new ATOM 0 HD3 ARG A 49 -4.160 5.173 -32.667 1.00 61.13 H new ATOM 0 HE ARG A 49 -4.510 7.512 -34.105 1.00 44.12 H new ATOM 0 HH11 ARG A 49 -5.650 4.183 -34.481 1.00 24.55 H new ATOM 0 HH12 ARG A 49 -7.154 4.668 -35.270 1.00 24.55 H new ATOM 0 HH21 ARG A 49 -6.446 8.119 -35.117 1.00 74.33 H new ATOM 0 HH22 ARG A 49 -7.602 6.885 -35.628 1.00 74.33 H new ATOM 720 N ALA A 50 -2.788 3.049 -30.958 1.00 72.03 N ATOM 721 CA ALA A 50 -3.980 2.381 -30.434 1.00 51.03 C ATOM 722 C ALA A 50 -4.056 2.574 -28.922 1.00 12.03 C ATOM 723 O ALA A 50 -5.136 2.743 -28.355 1.00 12.24 O ATOM 724 CB ALA A 50 -3.984 0.900 -30.795 1.00 12.12 C ATOM 0 H ALA A 50 -2.107 2.428 -31.394 1.00 72.03 H new ATOM 0 HA ALA A 50 -4.861 2.830 -30.892 1.00 51.03 H new ATOM 0 HB1 ALA A 50 -4.881 0.430 -30.393 1.00 12.12 H new ATOM 0 HB2 ALA A 50 -3.972 0.790 -31.879 1.00 12.12 H new ATOM 0 HB3 ALA A 50 -3.102 0.420 -30.372 1.00 12.12 H new ATOM 730 N ALA A 51 -2.891 2.569 -28.284 1.00 52.32 N ATOM 731 CA ALA A 51 -2.783 2.844 -26.857 1.00 4.44 C ATOM 732 C ALA A 51 -3.119 4.306 -26.566 1.00 42.22 C ATOM 733 O ALA A 51 -3.573 4.655 -25.471 1.00 11.11 O ATOM 734 CB ALA A 51 -1.396 2.493 -26.355 1.00 13.05 C ATOM 0 H ALA A 51 -1.999 2.375 -28.739 1.00 52.32 H new ATOM 0 HA ALA A 51 -3.503 2.222 -26.326 1.00 4.44 H new ATOM 0 HB1 ALA A 51 -1.331 2.704 -25.288 1.00 13.05 H new ATOM 0 HB2 ALA A 51 -1.204 1.434 -26.528 1.00 13.05 H new ATOM 0 HB3 ALA A 51 -0.655 3.088 -26.888 1.00 13.05 H new ATOM 740 N CYS A 52 -2.828 5.175 -27.525 1.00 32.44 N ATOM 741 CA CYS A 52 -3.276 6.560 -27.446 1.00 51.42 C ATOM 742 C CYS A 52 -4.793 6.595 -27.370 1.00 23.32 C ATOM 743 O CYS A 52 -5.368 7.264 -26.512 1.00 3.22 O ATOM 744 CB CYS A 52 -2.780 7.371 -28.650 1.00 61.32 C ATOM 745 SG CYS A 52 -3.281 9.109 -28.627 1.00 33.32 S ATOM 0 H CYS A 52 -2.288 4.949 -28.360 1.00 32.44 H new ATOM 0 HA CYS A 52 -2.857 7.014 -26.548 1.00 51.42 H new ATOM 0 HB2 CYS A 52 -1.692 7.318 -28.687 1.00 61.32 H new ATOM 0 HB3 CYS A 52 -3.153 6.909 -29.564 1.00 61.32 H new ATOM 0 HG CYS A 52 -2.814 9.709 -29.681 1.00 33.32 H new ATOM 751 N LEU A 53 -5.431 5.836 -28.258 1.00 43.35 N ATOM 752 CA LEU A 53 -6.888 5.724 -28.275 1.00 74.32 C ATOM 753 C LEU A 53 -7.407 5.215 -26.928 1.00 2.01 C ATOM 754 O LEU A 53 -8.499 5.588 -26.494 1.00 41.12 O ATOM 755 CB LEU A 53 -7.346 4.791 -29.404 1.00 44.01 C ATOM 756 CG LEU A 53 -6.941 5.221 -30.822 1.00 62.22 C ATOM 757 CD1 LEU A 53 -7.454 4.216 -31.852 1.00 70.12 C ATOM 758 CD2 LEU A 53 -7.460 6.629 -31.124 1.00 15.11 C ATOM 0 H LEU A 53 -4.960 5.288 -28.978 1.00 43.35 H new ATOM 0 HA LEU A 53 -7.301 6.717 -28.454 1.00 74.32 H new ATOM 0 HB2 LEU A 53 -6.943 3.796 -29.216 1.00 44.01 H new ATOM 0 HB3 LEU A 53 -8.432 4.707 -29.365 1.00 44.01 H new ATOM 0 HG LEU A 53 -5.853 5.242 -30.882 1.00 62.22 H new ATOM 0 HD11 LEU A 53 -7.158 4.536 -32.851 1.00 70.12 H new ATOM 0 HD12 LEU A 53 -7.029 3.234 -31.645 1.00 70.12 H new ATOM 0 HD13 LEU A 53 -8.541 4.160 -31.796 1.00 70.12 H new ATOM 0 HD21 LEU A 53 -7.164 6.917 -32.133 1.00 15.11 H new ATOM 0 HD22 LEU A 53 -8.547 6.640 -31.048 1.00 15.11 H new ATOM 0 HD23 LEU A 53 -7.039 7.334 -30.407 1.00 15.11 H new ATOM 770 N GLU A 54 -6.616 4.365 -26.272 1.00 54.41 N ATOM 771 CA GLU A 54 -6.989 3.825 -24.967 1.00 14.33 C ATOM 772 C GLU A 54 -6.968 4.921 -23.902 1.00 52.22 C ATOM 773 O GLU A 54 -7.960 5.143 -23.211 1.00 22.30 O ATOM 774 CB GLU A 54 -6.038 2.695 -24.539 1.00 0.25 C ATOM 775 CG GLU A 54 -6.061 1.459 -25.438 1.00 41.53 C ATOM 776 CD GLU A 54 -5.203 0.324 -24.886 1.00 73.12 C ATOM 777 OE1 GLU A 54 -5.728 -0.497 -24.098 1.00 65.32 O ATOM 778 OE2 GLU A 54 -4.004 0.251 -25.223 1.00 55.44 O ATOM 0 H GLU A 54 -5.716 4.037 -26.623 1.00 54.41 H new ATOM 0 HA GLU A 54 -7.999 3.425 -25.060 1.00 14.33 H new ATOM 0 HB2 GLU A 54 -5.021 3.087 -24.511 1.00 0.25 H new ATOM 0 HB3 GLU A 54 -6.291 2.392 -23.523 1.00 0.25 H new ATOM 0 HG2 GLU A 54 -7.089 1.113 -25.550 1.00 41.53 H new ATOM 0 HG3 GLU A 54 -5.706 1.729 -26.432 1.00 41.53 H new ATOM 785 N TYR A 55 -5.842 5.626 -23.794 1.00 63.34 N ATOM 786 CA TYR A 55 -5.654 6.607 -22.718 1.00 53.30 C ATOM 787 C TYR A 55 -6.634 7.772 -22.829 1.00 12.43 C ATOM 788 O TYR A 55 -7.225 8.185 -21.829 1.00 25.40 O ATOM 789 CB TYR A 55 -4.203 7.100 -22.698 1.00 54.33 C ATOM 790 CG TYR A 55 -3.887 8.149 -21.652 1.00 33.53 C ATOM 791 CD1 TYR A 55 -4.115 7.905 -20.300 1.00 42.04 C ATOM 792 CD2 TYR A 55 -3.329 9.371 -22.012 1.00 54.33 C ATOM 793 CE1 TYR A 55 -3.798 8.848 -19.344 1.00 5.14 C ATOM 794 CE2 TYR A 55 -3.014 10.320 -21.059 1.00 14.43 C ATOM 795 CZ TYR A 55 -3.249 10.054 -19.727 1.00 71.24 C ATOM 796 OH TYR A 55 -2.926 10.993 -18.774 1.00 1.32 O ATOM 0 H TYR A 55 -5.050 5.540 -24.431 1.00 63.34 H new ATOM 0 HA TYR A 55 -5.865 6.109 -21.771 1.00 53.30 H new ATOM 0 HB2 TYR A 55 -3.548 6.243 -22.538 1.00 54.33 H new ATOM 0 HB3 TYR A 55 -3.962 7.507 -23.680 1.00 54.33 H new ATOM 0 HD1 TYR A 55 -4.547 6.963 -19.995 1.00 42.04 H new ATOM 0 HD2 TYR A 55 -3.139 9.581 -23.054 1.00 54.33 H new ATOM 0 HE1 TYR A 55 -3.979 8.643 -18.299 1.00 5.14 H new ATOM 0 HE2 TYR A 55 -2.586 11.266 -21.356 1.00 14.43 H new ATOM 0 HH TYR A 55 -2.549 11.785 -19.210 1.00 1.32 H new ATOM 806 N ILE A 56 -6.822 8.287 -24.040 1.00 72.14 N ATOM 807 CA ILE A 56 -7.741 9.404 -24.256 1.00 54.34 C ATOM 808 C ILE A 56 -9.179 9.000 -23.932 1.00 35.30 C ATOM 809 O ILE A 56 -9.943 9.774 -23.348 1.00 14.25 O ATOM 810 CB ILE A 56 -7.673 9.949 -25.711 1.00 50.34 C ATOM 811 CG1 ILE A 56 -8.692 11.083 -25.910 1.00 13.53 C ATOM 812 CG2 ILE A 56 -7.920 8.835 -26.728 1.00 54.41 C ATOM 813 CD1 ILE A 56 -8.612 11.755 -27.268 1.00 32.34 C ATOM 0 H ILE A 56 -6.355 7.953 -24.883 1.00 72.14 H new ATOM 0 HA ILE A 56 -7.426 10.199 -23.580 1.00 54.34 H new ATOM 0 HB ILE A 56 -6.670 10.344 -25.874 1.00 50.34 H new ATOM 0 HG12 ILE A 56 -9.697 10.683 -25.773 1.00 13.53 H new ATOM 0 HG13 ILE A 56 -8.540 11.834 -25.135 1.00 13.53 H new ATOM 0 HG21 ILE A 56 -7.867 9.245 -27.737 1.00 54.41 H new ATOM 0 HG22 ILE A 56 -7.162 8.060 -26.610 1.00 54.41 H new ATOM 0 HG23 ILE A 56 -8.908 8.404 -26.563 1.00 54.41 H new ATOM 0 HD11 ILE A 56 -9.363 12.543 -27.329 1.00 32.34 H new ATOM 0 HD12 ILE A 56 -7.620 12.187 -27.402 1.00 32.34 H new ATOM 0 HD13 ILE A 56 -8.795 11.018 -28.050 1.00 32.34 H new ATOM 825 N GLU A 57 -9.543 7.780 -24.313 1.00 31.32 N ATOM 826 CA GLU A 57 -10.904 7.292 -24.121 1.00 13.01 C ATOM 827 C GLU A 57 -11.158 6.977 -22.646 1.00 51.21 C ATOM 828 O GLU A 57 -12.267 7.175 -22.140 1.00 71.31 O ATOM 829 CB GLU A 57 -11.156 6.064 -24.999 1.00 52.35 C ATOM 830 CG GLU A 57 -12.634 5.785 -25.251 1.00 14.33 C ATOM 831 CD GLU A 57 -13.341 6.960 -25.916 1.00 72.01 C ATOM 832 OE1 GLU A 57 -13.248 7.098 -27.157 1.00 53.13 O ATOM 833 OE2 GLU A 57 -13.986 7.757 -25.203 1.00 43.21 O ATOM 0 H GLU A 57 -8.914 7.111 -24.757 1.00 31.32 H new ATOM 0 HA GLU A 57 -11.602 8.073 -24.421 1.00 13.01 H new ATOM 0 HB2 GLU A 57 -10.653 6.203 -25.956 1.00 52.35 H new ATOM 0 HB3 GLU A 57 -10.706 5.191 -24.526 1.00 52.35 H new ATOM 0 HG2 GLU A 57 -12.732 4.901 -25.882 1.00 14.33 H new ATOM 0 HG3 GLU A 57 -13.125 5.557 -24.305 1.00 14.33 H new ATOM 840 N GLU A 58 -10.127 6.481 -21.962 1.00 12.22 N ATOM 841 CA GLU A 58 -10.178 6.305 -20.510 1.00 60.15 C ATOM 842 C GLU A 58 -10.284 7.668 -19.842 1.00 33.10 C ATOM 843 O GLU A 58 -10.996 7.840 -18.849 1.00 31.32 O ATOM 844 CB GLU A 58 -8.923 5.580 -19.998 1.00 74.11 C ATOM 845 CG GLU A 58 -8.833 4.117 -20.412 1.00 63.14 C ATOM 846 CD GLU A 58 -9.971 3.282 -19.853 1.00 0.13 C ATOM 847 OE1 GLU A 58 -10.059 3.144 -18.614 1.00 52.44 O ATOM 848 OE2 GLU A 58 -10.785 2.766 -20.645 1.00 74.42 O ATOM 0 H GLU A 58 -9.247 6.194 -22.390 1.00 12.22 H new ATOM 0 HA GLU A 58 -11.049 5.698 -20.265 1.00 60.15 H new ATOM 0 HB2 GLU A 58 -8.040 6.104 -20.364 1.00 74.11 H new ATOM 0 HB3 GLU A 58 -8.901 5.640 -18.910 1.00 74.11 H new ATOM 0 HG2 GLU A 58 -8.838 4.050 -21.500 1.00 63.14 H new ATOM 0 HG3 GLU A 58 -7.883 3.705 -20.072 1.00 63.14 H new ATOM 855 N HIS A 59 -9.556 8.626 -20.413 1.00 11.51 N ATOM 856 CA HIS A 59 -9.529 10.005 -19.941 1.00 45.14 C ATOM 857 C HIS A 59 -9.167 10.058 -18.459 1.00 52.43 C ATOM 858 O HIS A 59 -9.898 10.635 -17.646 1.00 13.30 O ATOM 859 CB HIS A 59 -10.876 10.700 -20.207 1.00 40.10 C ATOM 860 CG HIS A 59 -10.717 12.130 -20.621 1.00 63.15 C ATOM 861 ND1 HIS A 59 -10.461 13.150 -19.736 1.00 32.20 N ATOM 862 CD2 HIS A 59 -10.719 12.695 -21.849 1.00 71.52 C ATOM 863 CE1 HIS A 59 -10.314 14.278 -20.400 1.00 40.20 C ATOM 864 NE2 HIS A 59 -10.460 14.036 -21.692 1.00 25.42 N ATOM 0 H HIS A 59 -8.962 8.462 -21.226 1.00 11.51 H new ATOM 0 HA HIS A 59 -8.760 10.543 -20.496 1.00 45.14 H new ATOM 0 HB2 HIS A 59 -11.412 10.158 -20.986 1.00 40.10 H new ATOM 0 HB3 HIS A 59 -11.489 10.653 -19.307 1.00 40.10 H new ATOM 0 HD2 HIS A 59 -10.893 12.185 -22.785 1.00 71.52 H new ATOM 0 HE1 HIS A 59 -10.108 15.243 -19.961 1.00 40.20 H new ATOM 0 HE2 HIS A 59 -10.392 14.724 -22.442 1.00 25.42 H new