USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 375 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 20 ASN : amide:sc= -16.6! C(o=-17!,f=-17!) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot 6:sc= 1.21 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -1.1 K(o=-1.1,f=-1.6!) USER MOD Single : A 49 SER OG : rot 180:sc= 0.178 USER MOD Single : A 52 LYS NZ :NH3+ -173:sc= 0.104 (180deg=0.0889) USER MOD Single : A 54 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 55 CYS SG : rot 180:sc= -0.107 USER MOD Single : A 59 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 203 N VAL A 17 2.164 8.351 -0.533 1.00 0.00 N ATOM 204 CA VAL A 17 2.709 7.776 0.691 1.00 0.00 C ATOM 205 C VAL A 17 4.221 7.607 0.593 1.00 0.00 C ATOM 206 O VAL A 17 4.962 8.051 1.469 1.00 0.00 O ATOM 207 CB VAL A 17 2.070 6.409 1.002 1.00 0.00 C ATOM 208 CG1 VAL A 17 0.569 6.555 1.203 1.00 0.00 C ATOM 209 CG2 VAL A 17 2.373 5.415 -0.109 1.00 0.00 C ATOM 0 HA VAL A 17 2.475 8.470 1.498 1.00 0.00 H new ATOM 0 HB VAL A 17 2.501 6.027 1.928 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.135 5.580 1.422 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.378 7.232 2.035 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.118 6.958 0.296 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.914 4.455 0.127 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.970 5.788 -1.051 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.452 5.289 -0.200 1.00 0.00 H new ATOM 219 N GLU A 18 4.671 6.961 -0.478 1.00 0.00 N ATOM 220 CA GLU A 18 6.096 6.734 -0.690 1.00 0.00 C ATOM 221 C GLU A 18 6.378 6.365 -2.143 1.00 0.00 C ATOM 222 O GLU A 18 5.488 5.960 -2.892 1.00 0.00 O ATOM 223 CB GLU A 18 6.600 5.625 0.236 1.00 0.00 C ATOM 224 CG GLU A 18 7.100 6.133 1.578 1.00 0.00 C ATOM 225 CD GLU A 18 7.989 7.354 1.446 1.00 0.00 C ATOM 226 OE1 GLU A 18 7.449 8.480 1.413 1.00 0.00 O ATOM 227 OE2 GLU A 18 9.224 7.184 1.374 1.00 0.00 O ATOM 0 H GLU A 18 4.070 6.586 -1.212 1.00 0.00 H new ATOM 0 HA GLU A 18 6.624 7.659 -0.460 1.00 0.00 H new ATOM 0 HB2 GLU A 18 5.795 4.910 0.405 1.00 0.00 H new ATOM 0 HB3 GLU A 18 7.406 5.086 -0.262 1.00 0.00 H new ATOM 0 HG2 GLU A 18 6.247 6.377 2.211 1.00 0.00 H new ATOM 0 HG3 GLU A 18 7.653 5.339 2.080 1.00 0.00 H new ATOM 234 N PRO A 19 7.647 6.509 -2.554 1.00 0.00 N ATOM 235 CA PRO A 19 8.077 6.197 -3.920 1.00 0.00 C ATOM 236 C PRO A 19 8.050 4.700 -4.209 1.00 0.00 C ATOM 237 O PRO A 19 8.434 4.261 -5.292 1.00 0.00 O ATOM 238 CB PRO A 19 9.513 6.726 -3.969 1.00 0.00 C ATOM 239 CG PRO A 19 9.975 6.699 -2.553 1.00 0.00 C ATOM 240 CD PRO A 19 8.760 6.987 -1.716 1.00 0.00 C ATOM 0 HA PRO A 19 7.419 6.642 -4.666 1.00 0.00 H new ATOM 0 HB2 PRO A 19 10.143 6.102 -4.603 1.00 0.00 H new ATOM 0 HB3 PRO A 19 9.549 7.736 -4.378 1.00 0.00 H new ATOM 0 HG2 PRO A 19 10.402 5.728 -2.300 1.00 0.00 H new ATOM 0 HG3 PRO A 19 10.752 7.444 -2.382 1.00 0.00 H new ATOM 0 HD2 PRO A 19 8.797 6.464 -0.761 1.00 0.00 H new ATOM 0 HD3 PRO A 19 8.668 8.050 -1.494 1.00 0.00 H new ATOM 248 N ASN A 20 7.593 3.922 -3.233 1.00 0.00 N ATOM 249 CA ASN A 20 7.516 2.473 -3.383 1.00 0.00 C ATOM 250 C ASN A 20 6.222 2.067 -4.082 1.00 0.00 C ATOM 251 O ASN A 20 5.718 0.961 -3.883 1.00 0.00 O ATOM 252 CB ASN A 20 7.606 1.793 -2.016 1.00 0.00 C ATOM 253 CG ASN A 20 9.035 1.472 -1.623 1.00 0.00 C ATOM 254 OD1 ASN A 20 9.330 0.371 -1.156 1.00 0.00 O ATOM 255 ND2 ASN A 20 9.930 2.434 -1.810 1.00 0.00 N ATOM 0 H ASN A 20 7.271 4.270 -2.330 1.00 0.00 H new ATOM 0 HA ASN A 20 8.357 2.150 -3.998 1.00 0.00 H new ATOM 0 HB2 ASN A 20 7.161 2.441 -1.261 1.00 0.00 H new ATOM 0 HB3 ASN A 20 7.021 0.873 -2.031 1.00 0.00 H new ATOM 0 HD21 ASN A 20 10.907 2.276 -1.564 1.00 0.00 H new ATOM 0 HD22 ASN A 20 9.641 3.331 -2.200 1.00 0.00 H new ATOM 262 N ASP A 21 5.691 2.968 -4.901 1.00 0.00 N ATOM 263 CA ASP A 21 4.457 2.703 -5.632 1.00 0.00 C ATOM 264 C ASP A 21 4.465 1.295 -6.219 1.00 0.00 C ATOM 265 O ASP A 21 3.440 0.612 -6.239 1.00 0.00 O ATOM 266 CB ASP A 21 4.268 3.733 -6.747 1.00 0.00 C ATOM 267 CG ASP A 21 3.007 3.488 -7.553 1.00 0.00 C ATOM 268 OD1 ASP A 21 2.916 2.426 -8.202 1.00 0.00 O ATOM 269 OD2 ASP A 21 2.113 4.360 -7.536 1.00 0.00 O ATOM 0 H ASP A 21 6.095 3.888 -5.075 1.00 0.00 H new ATOM 0 HA ASP A 21 3.625 2.781 -4.932 1.00 0.00 H new ATOM 0 HB2 ASP A 21 4.230 4.732 -6.312 1.00 0.00 H new ATOM 0 HB3 ASP A 21 5.131 3.707 -7.412 1.00 0.00 H new ATOM 274 N THR A 22 5.628 0.865 -6.699 1.00 0.00 N ATOM 275 CA THR A 22 5.769 -0.460 -7.289 1.00 0.00 C ATOM 276 C THR A 22 4.926 -1.487 -6.541 1.00 0.00 C ATOM 277 O THR A 22 4.424 -2.443 -7.134 1.00 0.00 O ATOM 278 CB THR A 22 7.238 -0.921 -7.290 1.00 0.00 C ATOM 279 OG1 THR A 22 7.968 -0.232 -8.312 1.00 0.00 O ATOM 280 CG2 THR A 22 7.334 -2.422 -7.516 1.00 0.00 C ATOM 0 H THR A 22 6.486 1.416 -6.690 1.00 0.00 H new ATOM 0 HA THR A 22 5.419 -0.387 -8.319 1.00 0.00 H new ATOM 0 HB THR A 22 7.669 -0.688 -6.316 1.00 0.00 H new ATOM 0 HG1 THR A 22 8.902 -0.530 -8.304 1.00 0.00 H new ATOM 0 HG21 THR A 22 8.381 -2.724 -7.513 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.803 -2.944 -6.720 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.887 -2.675 -8.477 1.00 0.00 H new ATOM 288 N LEU A 23 4.774 -1.284 -5.238 1.00 0.00 N ATOM 289 CA LEU A 23 3.990 -2.193 -4.408 1.00 0.00 C ATOM 290 C LEU A 23 2.506 -2.098 -4.748 1.00 0.00 C ATOM 291 O LEU A 23 1.834 -3.113 -4.923 1.00 0.00 O ATOM 292 CB LEU A 23 4.207 -1.878 -2.927 1.00 0.00 C ATOM 293 CG LEU A 23 5.525 -2.364 -2.324 1.00 0.00 C ATOM 294 CD1 LEU A 23 6.666 -2.173 -3.311 1.00 0.00 C ATOM 295 CD2 LEU A 23 5.817 -1.633 -1.021 1.00 0.00 C ATOM 0 H LEU A 23 5.183 -0.498 -4.732 1.00 0.00 H new ATOM 0 HA LEU A 23 4.325 -3.210 -4.610 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.146 -0.798 -2.793 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.387 -2.317 -2.359 1.00 0.00 H new ATOM 0 HG LEU A 23 5.433 -3.428 -2.108 1.00 0.00 H new ATOM 0 HD11 LEU A 23 7.596 -2.524 -2.864 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.461 -2.742 -4.218 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.759 -1.116 -3.559 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.759 -1.992 -0.606 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.889 -0.562 -1.213 1.00 0.00 H new ATOM 0 HD23 LEU A 23 5.012 -1.821 -0.310 1.00 0.00 H new ATOM 307 N GLU A 24 2.003 -0.871 -4.842 1.00 0.00 N ATOM 308 CA GLU A 24 0.599 -0.644 -5.163 1.00 0.00 C ATOM 309 C GLU A 24 0.098 -1.673 -6.173 1.00 0.00 C ATOM 310 O GLU A 24 -1.012 -2.189 -6.052 1.00 0.00 O ATOM 311 CB GLU A 24 0.401 0.769 -5.717 1.00 0.00 C ATOM 312 CG GLU A 24 -1.058 1.162 -5.873 1.00 0.00 C ATOM 313 CD GLU A 24 -1.639 0.732 -7.206 1.00 0.00 C ATOM 314 OE1 GLU A 24 -1.020 1.032 -8.248 1.00 0.00 O ATOM 315 OE2 GLU A 24 -2.713 0.094 -7.206 1.00 0.00 O ATOM 0 H GLU A 24 2.547 -0.020 -4.700 1.00 0.00 H new ATOM 0 HA GLU A 24 0.021 -0.751 -4.245 1.00 0.00 H new ATOM 0 HB2 GLU A 24 0.892 1.482 -5.055 1.00 0.00 H new ATOM 0 HB3 GLU A 24 0.894 0.843 -6.686 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.639 0.715 -5.066 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.152 2.243 -5.772 1.00 0.00 H new ATOM 322 N LYS A 25 0.926 -1.965 -7.170 1.00 0.00 N ATOM 323 CA LYS A 25 0.571 -2.932 -8.202 1.00 0.00 C ATOM 324 C LYS A 25 0.492 -4.341 -7.623 1.00 0.00 C ATOM 325 O LYS A 25 -0.587 -4.928 -7.535 1.00 0.00 O ATOM 326 CB LYS A 25 1.592 -2.893 -9.341 1.00 0.00 C ATOM 327 CG LYS A 25 1.422 -1.704 -10.270 1.00 0.00 C ATOM 328 CD LYS A 25 2.671 -1.463 -11.101 1.00 0.00 C ATOM 329 CE LYS A 25 2.780 -0.009 -11.535 1.00 0.00 C ATOM 330 NZ LYS A 25 1.737 0.350 -12.536 1.00 0.00 N ATOM 0 H LYS A 25 1.849 -1.545 -7.285 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.410 -2.664 -8.594 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.596 -2.871 -8.917 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.511 -3.812 -9.922 1.00 0.00 H new ATOM 0 HG2 LYS A 25 0.572 -1.876 -10.930 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.196 -0.813 -9.684 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.553 -1.738 -10.522 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.654 -2.106 -11.981 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.685 0.638 -10.663 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.768 0.170 -11.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.845 1.348 -12.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.843 -0.250 -13.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.794 0.203 -12.123 1.00 0.00 H new ATOM 344 N VAL A 26 1.642 -4.879 -7.228 1.00 0.00 N ATOM 345 CA VAL A 26 1.703 -6.218 -6.655 1.00 0.00 C ATOM 346 C VAL A 26 0.583 -6.434 -5.643 1.00 0.00 C ATOM 347 O VAL A 26 0.023 -7.526 -5.544 1.00 0.00 O ATOM 348 CB VAL A 26 3.057 -6.474 -5.968 1.00 0.00 C ATOM 349 CG1 VAL A 26 2.979 -6.128 -4.489 1.00 0.00 C ATOM 350 CG2 VAL A 26 3.489 -7.919 -6.165 1.00 0.00 C ATOM 0 H VAL A 26 2.544 -4.407 -7.295 1.00 0.00 H new ATOM 0 HA VAL A 26 1.584 -6.921 -7.480 1.00 0.00 H new ATOM 0 HB VAL A 26 3.806 -5.829 -6.428 1.00 0.00 H new ATOM 0 HG11 VAL A 26 3.945 -6.315 -4.020 1.00 0.00 H new ATOM 0 HG12 VAL A 26 2.718 -5.076 -4.375 1.00 0.00 H new ATOM 0 HG13 VAL A 26 2.218 -6.745 -4.011 1.00 0.00 H new ATOM 0 HG21 VAL A 26 4.448 -8.082 -5.673 1.00 0.00 H new ATOM 0 HG22 VAL A 26 2.741 -8.584 -5.733 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.588 -8.127 -7.230 1.00 0.00 H new ATOM 360 N PHE A 27 0.261 -5.386 -4.893 1.00 0.00 N ATOM 361 CA PHE A 27 -0.793 -5.460 -3.887 1.00 0.00 C ATOM 362 C PHE A 27 -2.082 -6.009 -4.490 1.00 0.00 C ATOM 363 O PHE A 27 -2.718 -6.898 -3.922 1.00 0.00 O ATOM 364 CB PHE A 27 -1.047 -4.079 -3.281 1.00 0.00 C ATOM 365 CG PHE A 27 -2.228 -4.039 -2.354 1.00 0.00 C ATOM 366 CD1 PHE A 27 -3.514 -4.212 -2.841 1.00 0.00 C ATOM 367 CD2 PHE A 27 -2.053 -3.829 -0.996 1.00 0.00 C ATOM 368 CE1 PHE A 27 -4.602 -4.175 -1.990 1.00 0.00 C ATOM 369 CE2 PHE A 27 -3.138 -3.792 -0.140 1.00 0.00 C ATOM 370 CZ PHE A 27 -4.414 -3.966 -0.638 1.00 0.00 C ATOM 0 H PHE A 27 0.714 -4.475 -4.962 1.00 0.00 H new ATOM 0 HA PHE A 27 -0.463 -6.138 -3.100 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -0.158 -3.761 -2.737 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.203 -3.361 -4.086 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -3.667 -4.378 -3.897 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -1.057 -3.693 -0.601 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -5.599 -4.310 -2.382 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -2.988 -3.627 0.917 1.00 0.00 H new ATOM 0 HZ PHE A 27 -5.263 -3.939 0.029 1.00 0.00 H new ATOM 380 N VAL A 28 -2.464 -5.473 -5.645 1.00 0.00 N ATOM 381 CA VAL A 28 -3.677 -5.908 -6.326 1.00 0.00 C ATOM 382 C VAL A 28 -3.347 -6.750 -7.553 1.00 0.00 C ATOM 383 O VAL A 28 -4.231 -7.102 -8.334 1.00 0.00 O ATOM 384 CB VAL A 28 -4.541 -4.708 -6.757 1.00 0.00 C ATOM 385 CG1 VAL A 28 -3.726 -3.740 -7.602 1.00 0.00 C ATOM 386 CG2 VAL A 28 -5.772 -5.182 -7.513 1.00 0.00 C ATOM 0 H VAL A 28 -1.950 -4.736 -6.129 1.00 0.00 H new ATOM 0 HA VAL A 28 -4.239 -6.513 -5.615 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.873 -4.182 -5.862 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -4.353 -2.898 -7.897 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.878 -3.375 -7.022 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -3.362 -4.252 -8.493 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -6.371 -4.321 -7.810 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -5.464 -5.733 -8.401 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -6.365 -5.832 -6.871 1.00 0.00 H new ATOM 396 N SER A 29 -2.067 -7.068 -7.718 1.00 0.00 N ATOM 397 CA SER A 29 -1.618 -7.866 -8.853 1.00 0.00 C ATOM 398 C SER A 29 -1.361 -9.311 -8.435 1.00 0.00 C ATOM 399 O SER A 29 -1.817 -10.249 -9.088 1.00 0.00 O ATOM 400 CB SER A 29 -0.347 -7.264 -9.456 1.00 0.00 C ATOM 401 OG SER A 29 -0.260 -7.540 -10.843 1.00 0.00 O ATOM 0 H SER A 29 -1.323 -6.785 -7.080 1.00 0.00 H new ATOM 0 HA SER A 29 -2.407 -7.859 -9.605 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.340 -6.186 -9.295 1.00 0.00 H new ATOM 0 HB3 SER A 29 0.528 -7.668 -8.946 1.00 0.00 H new ATOM 0 HG SER A 29 0.560 -7.143 -11.205 1.00 0.00 H new ATOM 407 N VAL A 30 -0.628 -9.481 -7.339 1.00 0.00 N ATOM 408 CA VAL A 30 -0.311 -10.810 -6.831 1.00 0.00 C ATOM 409 C VAL A 30 -1.059 -11.096 -5.534 1.00 0.00 C ATOM 410 O VAL A 30 -1.644 -12.166 -5.364 1.00 0.00 O ATOM 411 CB VAL A 30 1.201 -10.971 -6.584 1.00 0.00 C ATOM 412 CG1 VAL A 30 1.996 -10.383 -7.740 1.00 0.00 C ATOM 413 CG2 VAL A 30 1.598 -10.319 -5.268 1.00 0.00 C ATOM 0 H VAL A 30 -0.243 -8.715 -6.786 1.00 0.00 H new ATOM 0 HA VAL A 30 -0.625 -11.523 -7.593 1.00 0.00 H new ATOM 0 HB VAL A 30 1.430 -12.035 -6.520 1.00 0.00 H new ATOM 0 HG11 VAL A 30 3.062 -10.506 -7.548 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.732 -10.899 -8.663 1.00 0.00 H new ATOM 0 HG13 VAL A 30 1.765 -9.322 -7.838 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.669 -10.442 -5.109 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.356 -9.257 -5.301 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.054 -10.790 -4.450 1.00 0.00 H new ATOM 423 N THR A 31 -1.038 -10.131 -4.620 1.00 0.00 N ATOM 424 CA THR A 31 -1.713 -10.278 -3.337 1.00 0.00 C ATOM 425 C THR A 31 -1.635 -8.992 -2.523 1.00 0.00 C ATOM 426 O THR A 31 -0.648 -8.258 -2.595 1.00 0.00 O ATOM 427 CB THR A 31 -1.110 -11.431 -2.513 1.00 0.00 C ATOM 428 OG1 THR A 31 -1.890 -11.650 -1.332 1.00 0.00 O ATOM 429 CG2 THR A 31 0.329 -11.125 -2.127 1.00 0.00 C ATOM 0 H THR A 31 -0.560 -9.239 -4.745 1.00 0.00 H new ATOM 0 HA THR A 31 -2.757 -10.504 -3.554 1.00 0.00 H new ATOM 0 HB THR A 31 -1.121 -12.332 -3.127 1.00 0.00 H new ATOM 0 HG1 THR A 31 -1.501 -12.386 -0.815 1.00 0.00 H new ATOM 0 HG21 THR A 31 0.734 -11.953 -1.546 1.00 0.00 H new ATOM 0 HG22 THR A 31 0.926 -10.988 -3.028 1.00 0.00 H new ATOM 0 HG23 THR A 31 0.360 -10.214 -1.530 1.00 0.00 H new ATOM 437 N LYS A 32 -2.679 -8.723 -1.747 1.00 0.00 N ATOM 438 CA LYS A 32 -2.728 -7.525 -0.917 1.00 0.00 C ATOM 439 C LYS A 32 -1.832 -7.675 0.308 1.00 0.00 C ATOM 440 O LYS A 32 -1.248 -6.702 0.785 1.00 0.00 O ATOM 441 CB LYS A 32 -4.167 -7.243 -0.478 1.00 0.00 C ATOM 442 CG LYS A 32 -5.182 -7.370 -1.601 1.00 0.00 C ATOM 443 CD LYS A 32 -6.592 -7.543 -1.061 1.00 0.00 C ATOM 444 CE LYS A 32 -7.074 -6.288 -0.349 1.00 0.00 C ATOM 445 NZ LYS A 32 -8.374 -6.508 0.342 1.00 0.00 N ATOM 0 H LYS A 32 -3.504 -9.319 -1.675 1.00 0.00 H new ATOM 0 HA LYS A 32 -2.364 -6.686 -1.511 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.435 -7.932 0.323 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.221 -6.236 -0.063 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -5.140 -6.483 -2.233 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -4.925 -8.222 -2.230 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -7.270 -7.781 -1.881 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -6.618 -8.387 -0.371 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -6.325 -5.972 0.378 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -7.179 -5.478 -1.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -8.669 -5.630 0.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -9.095 -6.785 -0.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -8.268 -7.263 1.049 1.00 0.00 H new ATOM 459 N TYR A 33 -1.726 -8.900 0.811 1.00 0.00 N ATOM 460 CA TYR A 33 -0.900 -9.177 1.981 1.00 0.00 C ATOM 461 C TYR A 33 0.191 -10.190 1.650 1.00 0.00 C ATOM 462 O TYR A 33 0.056 -11.389 1.894 1.00 0.00 O ATOM 463 CB TYR A 33 -1.766 -9.699 3.129 1.00 0.00 C ATOM 464 CG TYR A 33 -2.299 -8.608 4.030 1.00 0.00 C ATOM 465 CD1 TYR A 33 -2.895 -7.471 3.499 1.00 0.00 C ATOM 466 CD2 TYR A 33 -2.208 -8.716 5.412 1.00 0.00 C ATOM 467 CE1 TYR A 33 -3.383 -6.472 4.319 1.00 0.00 C ATOM 468 CE2 TYR A 33 -2.695 -7.722 6.240 1.00 0.00 C ATOM 469 CZ TYR A 33 -3.281 -6.602 5.688 1.00 0.00 C ATOM 470 OH TYR A 33 -3.767 -5.609 6.508 1.00 0.00 O ATOM 0 H TYR A 33 -2.201 -9.717 0.427 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.424 -8.246 2.288 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -2.605 -10.259 2.715 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.180 -10.398 3.726 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.978 -7.366 2.427 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.749 -9.592 5.847 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -3.842 -5.594 3.890 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.617 -7.822 7.313 1.00 0.00 H new ATOM 0 HH TYR A 33 -3.618 -5.856 7.445 1.00 0.00 H new ATOM 480 N PRO A 34 1.302 -9.697 1.081 1.00 0.00 N ATOM 481 CA PRO A 34 2.440 -10.541 0.705 1.00 0.00 C ATOM 482 C PRO A 34 3.185 -11.084 1.920 1.00 0.00 C ATOM 483 O PRO A 34 2.934 -10.667 3.051 1.00 0.00 O ATOM 484 CB PRO A 34 3.337 -9.591 -0.092 1.00 0.00 C ATOM 485 CG PRO A 34 2.993 -8.232 0.412 1.00 0.00 C ATOM 486 CD PRO A 34 1.531 -8.278 0.762 1.00 0.00 C ATOM 0 HA PRO A 34 2.127 -11.423 0.146 1.00 0.00 H new ATOM 0 HB2 PRO A 34 4.392 -9.817 0.066 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.150 -9.675 -1.163 1.00 0.00 H new ATOM 0 HG2 PRO A 34 3.595 -7.975 1.284 1.00 0.00 H new ATOM 0 HG3 PRO A 34 3.189 -7.473 -0.346 1.00 0.00 H new ATOM 0 HD2 PRO A 34 1.300 -7.633 1.610 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.908 -7.947 -0.069 1.00 0.00 H new ATOM 494 N ASP A 35 4.101 -12.015 1.679 1.00 0.00 N ATOM 495 CA ASP A 35 4.885 -12.614 2.753 1.00 0.00 C ATOM 496 C ASP A 35 6.374 -12.351 2.552 1.00 0.00 C ATOM 497 O ASP A 35 6.813 -12.034 1.447 1.00 0.00 O ATOM 498 CB ASP A 35 4.625 -14.119 2.824 1.00 0.00 C ATOM 499 CG ASP A 35 3.264 -14.446 3.407 1.00 0.00 C ATOM 500 OD1 ASP A 35 2.361 -13.587 3.323 1.00 0.00 O ATOM 501 OD2 ASP A 35 3.102 -15.560 3.945 1.00 0.00 O ATOM 0 H ASP A 35 4.319 -12.372 0.749 1.00 0.00 H new ATOM 0 HA ASP A 35 4.578 -12.155 3.693 1.00 0.00 H new ATOM 0 HB2 ASP A 35 4.700 -14.545 1.824 1.00 0.00 H new ATOM 0 HB3 ASP A 35 5.399 -14.590 3.430 1.00 0.00 H new ATOM 506 N GLU A 36 7.143 -12.483 3.628 1.00 0.00 N ATOM 507 CA GLU A 36 8.583 -12.258 3.568 1.00 0.00 C ATOM 508 C GLU A 36 9.155 -12.737 2.237 1.00 0.00 C ATOM 509 O GLU A 36 9.804 -11.978 1.518 1.00 0.00 O ATOM 510 CB GLU A 36 9.282 -12.976 4.724 1.00 0.00 C ATOM 511 CG GLU A 36 10.755 -12.627 4.856 1.00 0.00 C ATOM 512 CD GLU A 36 10.991 -11.420 5.744 1.00 0.00 C ATOM 513 OE1 GLU A 36 10.175 -11.188 6.661 1.00 0.00 O ATOM 514 OE2 GLU A 36 11.991 -10.706 5.520 1.00 0.00 O ATOM 0 H GLU A 36 6.794 -12.744 4.550 1.00 0.00 H new ATOM 0 HA GLU A 36 8.761 -11.186 3.654 1.00 0.00 H new ATOM 0 HB2 GLU A 36 8.774 -12.727 5.656 1.00 0.00 H new ATOM 0 HB3 GLU A 36 9.183 -14.053 4.585 1.00 0.00 H new ATOM 0 HG2 GLU A 36 11.292 -13.484 5.263 1.00 0.00 H new ATOM 0 HG3 GLU A 36 11.169 -12.432 3.867 1.00 0.00 H new ATOM 521 N LYS A 37 8.908 -14.002 1.915 1.00 0.00 N ATOM 522 CA LYS A 37 9.396 -14.585 0.671 1.00 0.00 C ATOM 523 C LYS A 37 9.407 -13.548 -0.448 1.00 0.00 C ATOM 524 O LYS A 37 10.390 -13.418 -1.177 1.00 0.00 O ATOM 525 CB LYS A 37 8.528 -15.778 0.267 1.00 0.00 C ATOM 526 CG LYS A 37 8.888 -17.065 0.989 1.00 0.00 C ATOM 527 CD LYS A 37 8.461 -18.288 0.195 1.00 0.00 C ATOM 528 CE LYS A 37 8.627 -19.564 1.006 1.00 0.00 C ATOM 529 NZ LYS A 37 8.498 -20.781 0.157 1.00 0.00 N ATOM 0 H LYS A 37 8.372 -14.644 2.499 1.00 0.00 H new ATOM 0 HA LYS A 37 10.418 -14.927 0.836 1.00 0.00 H new ATOM 0 HB2 LYS A 37 7.483 -15.540 0.466 1.00 0.00 H new ATOM 0 HB3 LYS A 37 8.620 -15.936 -0.808 1.00 0.00 H new ATOM 0 HG2 LYS A 37 9.964 -17.099 1.160 1.00 0.00 H new ATOM 0 HG3 LYS A 37 8.409 -17.080 1.968 1.00 0.00 H new ATOM 0 HD2 LYS A 37 7.419 -18.181 -0.108 1.00 0.00 H new ATOM 0 HD3 LYS A 37 9.053 -18.356 -0.718 1.00 0.00 H new ATOM 0 HE2 LYS A 37 9.603 -19.562 1.491 1.00 0.00 H new ATOM 0 HE3 LYS A 37 7.878 -19.592 1.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 8.617 -21.630 0.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 7.557 -20.797 -0.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 9.229 -20.768 -0.582 1.00 0.00 H new ATOM 543 N ARG A 38 8.307 -12.813 -0.577 1.00 0.00 N ATOM 544 CA ARG A 38 8.191 -11.787 -1.607 1.00 0.00 C ATOM 545 C ARG A 38 8.992 -10.545 -1.230 1.00 0.00 C ATOM 546 O ARG A 38 9.727 -9.994 -2.052 1.00 0.00 O ATOM 547 CB ARG A 38 6.723 -11.414 -1.821 1.00 0.00 C ATOM 548 CG ARG A 38 6.428 -10.876 -3.212 1.00 0.00 C ATOM 549 CD ARG A 38 4.957 -10.527 -3.374 1.00 0.00 C ATOM 550 NE ARG A 38 4.167 -11.676 -3.810 1.00 0.00 N ATOM 551 CZ ARG A 38 3.643 -12.567 -2.976 1.00 0.00 C ATOM 552 NH1 ARG A 38 3.823 -12.442 -1.668 1.00 0.00 N ATOM 553 NH2 ARG A 38 2.936 -13.585 -3.449 1.00 0.00 N ATOM 0 H ARG A 38 7.484 -12.909 0.018 1.00 0.00 H new ATOM 0 HA ARG A 38 8.596 -12.191 -2.535 1.00 0.00 H new ATOM 0 HB2 ARG A 38 6.104 -12.293 -1.642 1.00 0.00 H new ATOM 0 HB3 ARG A 38 6.436 -10.665 -1.083 1.00 0.00 H new ATOM 0 HG2 ARG A 38 7.036 -9.990 -3.397 1.00 0.00 H new ATOM 0 HG3 ARG A 38 6.711 -11.618 -3.958 1.00 0.00 H new ATOM 0 HD2 ARG A 38 4.566 -10.157 -2.426 1.00 0.00 H new ATOM 0 HD3 ARG A 38 4.854 -9.720 -4.099 1.00 0.00 H new ATOM 0 HE ARG A 38 4.009 -11.801 -4.810 1.00 0.00 H new ATOM 0 HH11 ARG A 38 4.365 -11.660 -1.300 1.00 0.00 H new ATOM 0 HH12 ARG A 38 3.419 -13.128 -1.030 1.00 0.00 H new ATOM 0 HH21 ARG A 38 2.794 -13.684 -4.454 1.00 0.00 H new ATOM 0 HH22 ARG A 38 2.534 -14.269 -2.807 1.00 0.00 H new ATOM 567 N LEU A 39 8.847 -10.108 0.016 1.00 0.00 N ATOM 568 CA LEU A 39 9.557 -8.930 0.501 1.00 0.00 C ATOM 569 C LEU A 39 11.033 -8.989 0.123 1.00 0.00 C ATOM 570 O LEU A 39 11.645 -7.970 -0.198 1.00 0.00 O ATOM 571 CB LEU A 39 9.412 -8.813 2.020 1.00 0.00 C ATOM 572 CG LEU A 39 8.099 -8.216 2.525 1.00 0.00 C ATOM 573 CD1 LEU A 39 7.912 -6.806 1.987 1.00 0.00 C ATOM 574 CD2 LEU A 39 6.924 -9.099 2.131 1.00 0.00 C ATOM 0 H LEU A 39 8.244 -10.552 0.709 1.00 0.00 H new ATOM 0 HA LEU A 39 9.116 -8.051 0.031 1.00 0.00 H new ATOM 0 HB2 LEU A 39 9.526 -9.807 2.453 1.00 0.00 H new ATOM 0 HB3 LEU A 39 10.234 -8.204 2.397 1.00 0.00 H new ATOM 0 HG LEU A 39 8.140 -8.166 3.613 1.00 0.00 H new ATOM 0 HD11 LEU A 39 6.972 -6.397 2.357 1.00 0.00 H new ATOM 0 HD12 LEU A 39 8.737 -6.177 2.320 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.892 -6.832 0.897 1.00 0.00 H new ATOM 0 HD21 LEU A 39 5.998 -8.658 2.499 1.00 0.00 H new ATOM 0 HD22 LEU A 39 6.880 -9.182 1.045 1.00 0.00 H new ATOM 0 HD23 LEU A 39 7.052 -10.090 2.566 1.00 0.00 H new ATOM 586 N LYS A 40 11.600 -10.190 0.159 1.00 0.00 N ATOM 587 CA LYS A 40 13.004 -10.385 -0.183 1.00 0.00 C ATOM 588 C LYS A 40 13.352 -9.663 -1.481 1.00 0.00 C ATOM 589 O LYS A 40 14.404 -9.034 -1.590 1.00 0.00 O ATOM 590 CB LYS A 40 13.315 -11.877 -0.318 1.00 0.00 C ATOM 591 CG LYS A 40 13.198 -12.643 0.988 1.00 0.00 C ATOM 592 CD LYS A 40 14.038 -13.909 0.969 1.00 0.00 C ATOM 593 CE LYS A 40 15.510 -13.605 1.203 1.00 0.00 C ATOM 594 NZ LYS A 40 16.343 -14.839 1.176 1.00 0.00 N ATOM 0 H LYS A 40 11.108 -11.044 0.422 1.00 0.00 H new ATOM 0 HA LYS A 40 13.610 -9.965 0.620 1.00 0.00 H new ATOM 0 HB2 LYS A 40 12.636 -12.316 -1.049 1.00 0.00 H new ATOM 0 HB3 LYS A 40 14.325 -11.995 -0.710 1.00 0.00 H new ATOM 0 HG2 LYS A 40 13.516 -12.007 1.814 1.00 0.00 H new ATOM 0 HG3 LYS A 40 12.154 -12.900 1.168 1.00 0.00 H new ATOM 0 HD2 LYS A 40 13.681 -14.595 1.737 1.00 0.00 H new ATOM 0 HD3 LYS A 40 13.917 -14.413 0.010 1.00 0.00 H new ATOM 0 HE2 LYS A 40 15.863 -12.912 0.440 1.00 0.00 H new ATOM 0 HE3 LYS A 40 15.629 -13.107 2.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 17.339 -14.589 1.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 16.023 -15.490 1.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 16.250 -15.301 0.249 1.00 0.00 H new ATOM 608 N GLY A 41 12.461 -9.757 -2.463 1.00 0.00 N ATOM 609 CA GLY A 41 12.692 -9.106 -3.740 1.00 0.00 C ATOM 610 C GLY A 41 12.618 -7.595 -3.643 1.00 0.00 C ATOM 611 O GLY A 41 13.617 -6.903 -3.842 1.00 0.00 O ATOM 0 H GLY A 41 11.583 -10.272 -2.397 1.00 0.00 H new ATOM 0 HA2 GLY A 41 13.672 -9.395 -4.119 1.00 0.00 H new ATOM 0 HA3 GLY A 41 11.955 -9.457 -4.462 1.00 0.00 H new ATOM 615 N LEU A 42 11.432 -7.081 -3.337 1.00 0.00 N ATOM 616 CA LEU A 42 11.230 -5.642 -3.215 1.00 0.00 C ATOM 617 C LEU A 42 12.347 -5.003 -2.396 1.00 0.00 C ATOM 618 O LEU A 42 12.865 -3.945 -2.754 1.00 0.00 O ATOM 619 CB LEU A 42 9.876 -5.350 -2.567 1.00 0.00 C ATOM 620 CG LEU A 42 8.643 -5.701 -3.400 1.00 0.00 C ATOM 621 CD1 LEU A 42 7.378 -5.567 -2.566 1.00 0.00 C ATOM 622 CD2 LEU A 42 8.565 -4.818 -4.636 1.00 0.00 C ATOM 0 H LEU A 42 10.595 -7.640 -3.169 1.00 0.00 H new ATOM 0 HA LEU A 42 11.247 -5.212 -4.216 1.00 0.00 H new ATOM 0 HB2 LEU A 42 9.821 -5.896 -1.625 1.00 0.00 H new ATOM 0 HB3 LEU A 42 9.834 -4.289 -2.322 1.00 0.00 H new ATOM 0 HG LEU A 42 8.731 -6.738 -3.724 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.511 -5.821 -3.176 1.00 0.00 H new ATOM 0 HD12 LEU A 42 7.432 -6.243 -1.713 1.00 0.00 H new ATOM 0 HD13 LEU A 42 7.283 -4.541 -2.211 1.00 0.00 H new ATOM 0 HD21 LEU A 42 7.681 -5.082 -5.217 1.00 0.00 H new ATOM 0 HD22 LEU A 42 8.501 -3.773 -4.333 1.00 0.00 H new ATOM 0 HD23 LEU A 42 9.457 -4.965 -5.245 1.00 0.00 H new ATOM 634 N SER A 43 12.715 -5.653 -1.297 1.00 0.00 N ATOM 635 CA SER A 43 13.770 -5.148 -0.426 1.00 0.00 C ATOM 636 C SER A 43 14.934 -4.599 -1.246 1.00 0.00 C ATOM 637 O SER A 43 15.467 -3.529 -0.950 1.00 0.00 O ATOM 638 CB SER A 43 14.265 -6.255 0.506 1.00 0.00 C ATOM 639 OG SER A 43 15.188 -5.748 1.454 1.00 0.00 O ATOM 0 H SER A 43 12.298 -6.531 -0.988 1.00 0.00 H new ATOM 0 HA SER A 43 13.356 -4.337 0.173 1.00 0.00 H new ATOM 0 HB2 SER A 43 13.418 -6.705 1.023 1.00 0.00 H new ATOM 0 HB3 SER A 43 14.737 -7.044 -0.080 1.00 0.00 H new ATOM 0 HG SER A 43 15.244 -4.773 1.367 1.00 0.00 H new ATOM 645 N LYS A 44 15.324 -5.339 -2.277 1.00 0.00 N ATOM 646 CA LYS A 44 16.424 -4.929 -3.142 1.00 0.00 C ATOM 647 C LYS A 44 15.937 -3.970 -4.224 1.00 0.00 C ATOM 648 O LYS A 44 16.545 -2.927 -4.460 1.00 0.00 O ATOM 649 CB LYS A 44 17.077 -6.153 -3.787 1.00 0.00 C ATOM 650 CG LYS A 44 18.552 -5.963 -4.095 1.00 0.00 C ATOM 651 CD LYS A 44 18.760 -5.351 -5.470 1.00 0.00 C ATOM 652 CE LYS A 44 20.163 -5.617 -5.993 1.00 0.00 C ATOM 653 NZ LYS A 44 20.424 -4.899 -7.272 1.00 0.00 N ATOM 0 H LYS A 44 14.894 -6.227 -2.535 1.00 0.00 H new ATOM 0 HA LYS A 44 17.162 -4.412 -2.528 1.00 0.00 H new ATOM 0 HB2 LYS A 44 16.960 -7.009 -3.123 1.00 0.00 H new ATOM 0 HB3 LYS A 44 16.549 -6.392 -4.710 1.00 0.00 H new ATOM 0 HG2 LYS A 44 19.003 -5.321 -3.338 1.00 0.00 H new ATOM 0 HG3 LYS A 44 19.062 -6.925 -4.043 1.00 0.00 H new ATOM 0 HD2 LYS A 44 18.028 -5.760 -6.166 1.00 0.00 H new ATOM 0 HD3 LYS A 44 18.587 -4.276 -5.421 1.00 0.00 H new ATOM 0 HE2 LYS A 44 20.894 -5.306 -5.246 1.00 0.00 H new ATOM 0 HE3 LYS A 44 20.297 -6.688 -6.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 21.390 -5.106 -7.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 19.743 -5.214 -7.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 20.321 -3.875 -7.123 1.00 0.00 H new ATOM 667 N GLN A 45 14.836 -4.332 -4.876 1.00 0.00 N ATOM 668 CA GLN A 45 14.268 -3.502 -5.933 1.00 0.00 C ATOM 669 C GLN A 45 14.257 -2.033 -5.525 1.00 0.00 C ATOM 670 O GLN A 45 14.867 -1.190 -6.184 1.00 0.00 O ATOM 671 CB GLN A 45 12.847 -3.963 -6.263 1.00 0.00 C ATOM 672 CG GLN A 45 12.324 -3.421 -7.583 1.00 0.00 C ATOM 673 CD GLN A 45 11.084 -4.150 -8.063 1.00 0.00 C ATOM 674 OE1 GLN A 45 10.889 -5.329 -7.764 1.00 0.00 O ATOM 675 NE2 GLN A 45 10.238 -3.452 -8.810 1.00 0.00 N ATOM 0 H GLN A 45 14.320 -5.193 -4.691 1.00 0.00 H new ATOM 0 HA GLN A 45 14.893 -3.609 -6.820 1.00 0.00 H new ATOM 0 HB2 GLN A 45 12.825 -5.052 -6.293 1.00 0.00 H new ATOM 0 HB3 GLN A 45 12.177 -3.652 -5.461 1.00 0.00 H new ATOM 0 HG2 GLN A 45 12.097 -2.361 -7.472 1.00 0.00 H new ATOM 0 HG3 GLN A 45 13.104 -3.502 -8.340 1.00 0.00 H new ATOM 0 HE21 GLN A 45 10.439 -2.477 -9.033 1.00 0.00 H new ATOM 0 HE22 GLN A 45 9.386 -3.890 -9.161 1.00 0.00 H new ATOM 684 N LEU A 46 13.560 -1.732 -4.434 1.00 0.00 N ATOM 685 CA LEU A 46 13.470 -0.363 -3.938 1.00 0.00 C ATOM 686 C LEU A 46 14.462 -0.128 -2.804 1.00 0.00 C ATOM 687 O LEU A 46 14.231 0.703 -1.925 1.00 0.00 O ATOM 688 CB LEU A 46 12.048 -0.068 -3.456 1.00 0.00 C ATOM 689 CG LEU A 46 10.939 -0.232 -4.496 1.00 0.00 C ATOM 690 CD1 LEU A 46 9.629 -0.613 -3.824 1.00 0.00 C ATOM 691 CD2 LEU A 46 10.773 1.046 -5.305 1.00 0.00 C ATOM 0 H LEU A 46 13.050 -2.417 -3.877 1.00 0.00 H new ATOM 0 HA LEU A 46 13.718 0.312 -4.758 1.00 0.00 H new ATOM 0 HB2 LEU A 46 11.828 -0.724 -2.613 1.00 0.00 H new ATOM 0 HB3 LEU A 46 12.018 0.955 -3.080 1.00 0.00 H new ATOM 0 HG LEU A 46 11.222 -1.035 -5.177 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.852 -0.725 -4.580 1.00 0.00 H new ATOM 0 HD12 LEU A 46 9.755 -1.555 -3.290 1.00 0.00 H new ATOM 0 HD13 LEU A 46 9.341 0.168 -3.120 1.00 0.00 H new ATOM 0 HD21 LEU A 46 9.980 0.911 -6.040 1.00 0.00 H new ATOM 0 HD22 LEU A 46 10.513 1.868 -4.638 1.00 0.00 H new ATOM 0 HD23 LEU A 46 11.707 1.276 -5.817 1.00 0.00 H new ATOM 703 N ASP A 47 15.568 -0.864 -2.831 1.00 0.00 N ATOM 704 CA ASP A 47 16.598 -0.734 -1.806 1.00 0.00 C ATOM 705 C ASP A 47 15.975 -0.475 -0.438 1.00 0.00 C ATOM 706 O ASP A 47 16.467 0.348 0.333 1.00 0.00 O ATOM 707 CB ASP A 47 17.562 0.399 -2.164 1.00 0.00 C ATOM 708 CG ASP A 47 18.824 0.371 -1.324 1.00 0.00 C ATOM 709 OD1 ASP A 47 18.812 0.948 -0.217 1.00 0.00 O ATOM 710 OD2 ASP A 47 19.824 -0.226 -1.775 1.00 0.00 O ATOM 0 H ASP A 47 15.774 -1.556 -3.551 1.00 0.00 H new ATOM 0 HA ASP A 47 17.151 -1.672 -1.761 1.00 0.00 H new ATOM 0 HB2 ASP A 47 17.829 0.326 -3.218 1.00 0.00 H new ATOM 0 HB3 ASP A 47 17.059 1.357 -2.028 1.00 0.00 H new ATOM 715 N TRP A 48 14.889 -1.183 -0.146 1.00 0.00 N ATOM 716 CA TRP A 48 14.198 -1.029 1.129 1.00 0.00 C ATOM 717 C TRP A 48 14.425 -2.244 2.022 1.00 0.00 C ATOM 718 O TRP A 48 15.174 -3.155 1.668 1.00 0.00 O ATOM 719 CB TRP A 48 12.700 -0.823 0.899 1.00 0.00 C ATOM 720 CG TRP A 48 12.315 0.617 0.745 1.00 0.00 C ATOM 721 CD1 TRP A 48 13.129 1.647 0.370 1.00 0.00 C ATOM 722 CD2 TRP A 48 11.020 1.186 0.964 1.00 0.00 C ATOM 723 NE1 TRP A 48 12.418 2.823 0.343 1.00 0.00 N ATOM 724 CE2 TRP A 48 11.121 2.566 0.703 1.00 0.00 C ATOM 725 CE3 TRP A 48 9.784 0.664 1.354 1.00 0.00 C ATOM 726 CZ2 TRP A 48 10.034 3.428 0.820 1.00 0.00 C ATOM 727 CZ3 TRP A 48 8.705 1.520 1.471 1.00 0.00 C ATOM 728 CH2 TRP A 48 8.836 2.890 1.204 1.00 0.00 C ATOM 0 H TRP A 48 14.469 -1.868 -0.774 1.00 0.00 H new ATOM 0 HA TRP A 48 14.606 -0.151 1.631 1.00 0.00 H new ATOM 0 HB2 TRP A 48 12.398 -1.370 0.006 1.00 0.00 H new ATOM 0 HB3 TRP A 48 12.149 -1.251 1.736 1.00 0.00 H new ATOM 0 HD1 TRP A 48 14.178 1.552 0.130 1.00 0.00 H new ATOM 0 HE1 TRP A 48 12.794 3.738 0.095 1.00 0.00 H new ATOM 0 HE3 TRP A 48 9.674 -0.390 1.561 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 10.133 4.484 0.615 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 7.745 1.127 1.773 1.00 0.00 H new ATOM 0 HH2 TRP A 48 7.974 3.533 1.303 1.00 0.00 H new ATOM 739 N SER A 49 13.775 -2.251 3.181 1.00 0.00 N ATOM 740 CA SER A 49 13.909 -3.354 4.126 1.00 0.00 C ATOM 741 C SER A 49 12.572 -4.060 4.331 1.00 0.00 C ATOM 742 O SER A 49 11.525 -3.419 4.414 1.00 0.00 O ATOM 743 CB SER A 49 14.440 -2.842 5.467 1.00 0.00 C ATOM 744 OG SER A 49 13.552 -1.898 6.040 1.00 0.00 O ATOM 0 H SER A 49 13.150 -1.506 3.489 1.00 0.00 H new ATOM 0 HA SER A 49 14.618 -4.071 3.712 1.00 0.00 H new ATOM 0 HB2 SER A 49 14.577 -3.679 6.151 1.00 0.00 H new ATOM 0 HB3 SER A 49 15.419 -2.385 5.323 1.00 0.00 H new ATOM 0 HG SER A 49 13.913 -1.587 6.897 1.00 0.00 H new ATOM 750 N VAL A 50 12.617 -5.386 4.413 1.00 0.00 N ATOM 751 CA VAL A 50 11.411 -6.181 4.610 1.00 0.00 C ATOM 752 C VAL A 50 10.461 -5.504 5.592 1.00 0.00 C ATOM 753 O VAL A 50 9.241 -5.588 5.449 1.00 0.00 O ATOM 754 CB VAL A 50 11.747 -7.592 5.127 1.00 0.00 C ATOM 755 CG1 VAL A 50 12.516 -7.512 6.436 1.00 0.00 C ATOM 756 CG2 VAL A 50 10.478 -8.414 5.293 1.00 0.00 C ATOM 0 H VAL A 50 13.476 -5.932 4.346 1.00 0.00 H new ATOM 0 HA VAL A 50 10.925 -6.265 3.638 1.00 0.00 H new ATOM 0 HB VAL A 50 12.380 -8.089 4.392 1.00 0.00 H new ATOM 0 HG11 VAL A 50 12.745 -8.519 6.786 1.00 0.00 H new ATOM 0 HG12 VAL A 50 13.444 -6.963 6.280 1.00 0.00 H new ATOM 0 HG13 VAL A 50 11.911 -6.997 7.182 1.00 0.00 H new ATOM 0 HG21 VAL A 50 10.734 -9.408 5.659 1.00 0.00 H new ATOM 0 HG22 VAL A 50 9.817 -7.923 6.008 1.00 0.00 H new ATOM 0 HG23 VAL A 50 9.972 -8.500 4.331 1.00 0.00 H new ATOM 766 N ARG A 51 11.029 -4.834 6.589 1.00 0.00 N ATOM 767 CA ARG A 51 10.232 -4.143 7.596 1.00 0.00 C ATOM 768 C ARG A 51 9.592 -2.886 7.015 1.00 0.00 C ATOM 769 O ARG A 51 8.372 -2.725 7.048 1.00 0.00 O ATOM 770 CB ARG A 51 11.102 -3.775 8.800 1.00 0.00 C ATOM 771 CG ARG A 51 10.337 -3.732 10.113 1.00 0.00 C ATOM 772 CD ARG A 51 10.976 -2.765 11.098 1.00 0.00 C ATOM 773 NE ARG A 51 10.684 -1.373 10.766 1.00 0.00 N ATOM 774 CZ ARG A 51 10.859 -0.364 11.612 1.00 0.00 C ATOM 775 NH1 ARG A 51 11.323 -0.591 12.833 1.00 0.00 N ATOM 776 NH2 ARG A 51 10.571 0.876 11.236 1.00 0.00 N ATOM 0 H ARG A 51 12.037 -4.755 6.721 1.00 0.00 H new ATOM 0 HA ARG A 51 9.439 -4.817 7.921 1.00 0.00 H new ATOM 0 HB2 ARG A 51 11.914 -4.497 8.886 1.00 0.00 H new ATOM 0 HB3 ARG A 51 11.559 -2.801 8.623 1.00 0.00 H new ATOM 0 HG2 ARG A 51 9.306 -3.433 9.925 1.00 0.00 H new ATOM 0 HG3 ARG A 51 10.305 -4.730 10.550 1.00 0.00 H new ATOM 0 HD2 ARG A 51 10.616 -2.981 12.104 1.00 0.00 H new ATOM 0 HD3 ARG A 51 12.055 -2.917 11.107 1.00 0.00 H new ATOM 0 HE ARG A 51 10.326 -1.164 9.834 1.00 0.00 H new ATOM 0 HH11 ARG A 51 11.547 -1.542 13.125 1.00 0.00 H new ATOM 0 HH12 ARG A 51 11.456 0.186 13.480 1.00 0.00 H new ATOM 0 HH21 ARG A 51 10.215 1.055 10.297 1.00 0.00 H new ATOM 0 HH22 ARG A 51 10.706 1.650 11.886 1.00 0.00 H new ATOM 790 N LYS A 52 10.423 -1.997 6.482 1.00 0.00 N ATOM 791 CA LYS A 52 9.940 -0.754 5.892 1.00 0.00 C ATOM 792 C LYS A 52 8.844 -1.029 4.867 1.00 0.00 C ATOM 793 O LYS A 52 7.781 -0.408 4.899 1.00 0.00 O ATOM 794 CB LYS A 52 11.093 0.003 5.231 1.00 0.00 C ATOM 795 CG LYS A 52 10.716 1.399 4.764 1.00 0.00 C ATOM 796 CD LYS A 52 11.947 2.235 4.457 1.00 0.00 C ATOM 797 CE LYS A 52 11.588 3.698 4.246 1.00 0.00 C ATOM 798 NZ LYS A 52 12.588 4.396 3.391 1.00 0.00 N ATOM 0 H LYS A 52 11.436 -2.114 6.446 1.00 0.00 H new ATOM 0 HA LYS A 52 9.522 -0.141 6.690 1.00 0.00 H new ATOM 0 HB2 LYS A 52 11.920 0.076 5.937 1.00 0.00 H new ATOM 0 HB3 LYS A 52 11.452 -0.572 4.377 1.00 0.00 H new ATOM 0 HG2 LYS A 52 10.091 1.330 3.874 1.00 0.00 H new ATOM 0 HG3 LYS A 52 10.122 1.893 5.533 1.00 0.00 H new ATOM 0 HD2 LYS A 52 12.660 2.149 5.277 1.00 0.00 H new ATOM 0 HD3 LYS A 52 12.438 1.847 3.565 1.00 0.00 H new ATOM 0 HE2 LYS A 52 10.603 3.767 3.784 1.00 0.00 H new ATOM 0 HE3 LYS A 52 11.523 4.199 5.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 12.375 5.414 3.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 13.541 4.251 3.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 12.548 4.012 2.425 1.00 0.00 H new ATOM 812 N ILE A 53 9.109 -1.963 3.960 1.00 0.00 N ATOM 813 CA ILE A 53 8.144 -2.321 2.928 1.00 0.00 C ATOM 814 C ILE A 53 6.811 -2.733 3.541 1.00 0.00 C ATOM 815 O ILE A 53 5.753 -2.267 3.120 1.00 0.00 O ATOM 816 CB ILE A 53 8.666 -3.469 2.043 1.00 0.00 C ATOM 817 CG1 ILE A 53 10.025 -3.102 1.443 1.00 0.00 C ATOM 818 CG2 ILE A 53 7.664 -3.787 0.943 1.00 0.00 C ATOM 819 CD1 ILE A 53 10.690 -4.245 0.709 1.00 0.00 C ATOM 0 H ILE A 53 9.984 -2.486 3.919 1.00 0.00 H new ATOM 0 HA ILE A 53 7.999 -1.434 2.311 1.00 0.00 H new ATOM 0 HB ILE A 53 8.791 -4.357 2.662 1.00 0.00 H new ATOM 0 HG12 ILE A 53 9.896 -2.266 0.756 1.00 0.00 H new ATOM 0 HG13 ILE A 53 10.685 -2.760 2.240 1.00 0.00 H new ATOM 0 HG21 ILE A 53 8.047 -4.600 0.326 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.716 -4.086 1.390 1.00 0.00 H new ATOM 0 HG23 ILE A 53 7.511 -2.903 0.324 1.00 0.00 H new ATOM 0 HD11 ILE A 53 11.648 -3.913 0.310 1.00 0.00 H new ATOM 0 HD12 ILE A 53 10.851 -5.075 1.397 1.00 0.00 H new ATOM 0 HD13 ILE A 53 10.050 -4.573 -0.110 1.00 0.00 H new ATOM 831 N GLN A 54 6.870 -3.609 4.539 1.00 0.00 N ATOM 832 CA GLN A 54 5.666 -4.083 5.212 1.00 0.00 C ATOM 833 C GLN A 54 4.809 -2.912 5.683 1.00 0.00 C ATOM 834 O GLN A 54 3.589 -2.917 5.516 1.00 0.00 O ATOM 835 CB GLN A 54 6.036 -4.970 6.401 1.00 0.00 C ATOM 836 CG GLN A 54 6.503 -6.360 6.001 1.00 0.00 C ATOM 837 CD GLN A 54 5.359 -7.346 5.873 1.00 0.00 C ATOM 838 OE1 GLN A 54 4.413 -7.122 5.118 1.00 0.00 O ATOM 839 NE2 GLN A 54 5.439 -8.446 6.613 1.00 0.00 N ATOM 0 H GLN A 54 7.738 -4.005 4.899 1.00 0.00 H new ATOM 0 HA GLN A 54 5.088 -4.669 4.497 1.00 0.00 H new ATOM 0 HB2 GLN A 54 6.823 -4.483 6.976 1.00 0.00 H new ATOM 0 HB3 GLN A 54 5.171 -5.061 7.058 1.00 0.00 H new ATOM 0 HG2 GLN A 54 7.035 -6.301 5.051 1.00 0.00 H new ATOM 0 HG3 GLN A 54 7.213 -6.728 6.742 1.00 0.00 H new ATOM 0 HE21 GLN A 54 6.242 -8.591 7.226 1.00 0.00 H new ATOM 0 HE22 GLN A 54 4.698 -9.145 6.569 1.00 0.00 H new ATOM 848 N CYS A 55 5.455 -1.912 6.271 1.00 0.00 N ATOM 849 CA CYS A 55 4.751 -0.734 6.767 1.00 0.00 C ATOM 850 C CYS A 55 4.037 -0.009 5.632 1.00 0.00 C ATOM 851 O CYS A 55 3.082 0.733 5.860 1.00 0.00 O ATOM 852 CB CYS A 55 5.730 0.215 7.461 1.00 0.00 C ATOM 853 SG CYS A 55 4.992 1.192 8.792 1.00 0.00 S ATOM 0 H CYS A 55 6.464 -1.893 6.416 1.00 0.00 H new ATOM 0 HA CYS A 55 4.003 -1.064 7.488 1.00 0.00 H new ATOM 0 HB2 CYS A 55 6.557 -0.367 7.867 1.00 0.00 H new ATOM 0 HB3 CYS A 55 6.151 0.892 6.718 1.00 0.00 H new ATOM 0 HG CYS A 55 5.898 1.962 9.319 1.00 0.00 H new ATOM 859 N TRP A 56 4.508 -0.227 4.409 1.00 0.00 N ATOM 860 CA TRP A 56 3.915 0.408 3.238 1.00 0.00 C ATOM 861 C TRP A 56 2.628 -0.298 2.828 1.00 0.00 C ATOM 862 O TRP A 56 1.717 0.320 2.278 1.00 0.00 O ATOM 863 CB TRP A 56 4.907 0.404 2.073 1.00 0.00 C ATOM 864 CG TRP A 56 4.442 1.204 0.894 1.00 0.00 C ATOM 865 CD1 TRP A 56 4.827 2.471 0.560 1.00 0.00 C ATOM 866 CD2 TRP A 56 3.503 0.791 -0.105 1.00 0.00 C ATOM 867 NE1 TRP A 56 4.184 2.870 -0.587 1.00 0.00 N ATOM 868 CE2 TRP A 56 3.367 1.857 -1.015 1.00 0.00 C ATOM 869 CE3 TRP A 56 2.766 -0.377 -0.321 1.00 0.00 C ATOM 870 CZ2 TRP A 56 2.524 1.789 -2.121 1.00 0.00 C ATOM 871 CZ3 TRP A 56 1.929 -0.443 -1.418 1.00 0.00 C ATOM 872 CH2 TRP A 56 1.814 0.634 -2.307 1.00 0.00 C ATOM 0 H TRP A 56 5.298 -0.838 4.203 1.00 0.00 H new ATOM 0 HA TRP A 56 3.674 1.439 3.498 1.00 0.00 H new ATOM 0 HB2 TRP A 56 5.862 0.800 2.417 1.00 0.00 H new ATOM 0 HB3 TRP A 56 5.083 -0.625 1.758 1.00 0.00 H new ATOM 0 HD1 TRP A 56 5.533 3.071 1.115 1.00 0.00 H new ATOM 0 HE1 TRP A 56 4.297 3.774 -1.046 1.00 0.00 H new ATOM 0 HE3 TRP A 56 2.849 -1.213 0.358 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 2.434 2.618 -2.807 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 1.354 -1.340 -1.593 1.00 0.00 H new ATOM 0 HH2 TRP A 56 1.152 0.551 -3.156 1.00 0.00 H new ATOM 883 N PHE A 57 2.559 -1.598 3.099 1.00 0.00 N ATOM 884 CA PHE A 57 1.383 -2.389 2.758 1.00 0.00 C ATOM 885 C PHE A 57 0.255 -2.145 3.756 1.00 0.00 C ATOM 886 O PHE A 57 -0.915 -2.067 3.381 1.00 0.00 O ATOM 887 CB PHE A 57 1.736 -3.877 2.724 1.00 0.00 C ATOM 888 CG PHE A 57 2.296 -4.330 1.406 1.00 0.00 C ATOM 889 CD1 PHE A 57 3.633 -4.131 1.101 1.00 0.00 C ATOM 890 CD2 PHE A 57 1.486 -4.955 0.471 1.00 0.00 C ATOM 891 CE1 PHE A 57 4.152 -4.547 -0.111 1.00 0.00 C ATOM 892 CE2 PHE A 57 1.999 -5.373 -0.742 1.00 0.00 C ATOM 893 CZ PHE A 57 3.333 -5.168 -1.034 1.00 0.00 C ATOM 0 H PHE A 57 3.304 -2.125 3.554 1.00 0.00 H new ATOM 0 HA PHE A 57 1.043 -2.081 1.770 1.00 0.00 H new ATOM 0 HB2 PHE A 57 2.461 -4.088 3.510 1.00 0.00 H new ATOM 0 HB3 PHE A 57 0.843 -4.459 2.950 1.00 0.00 H new ATOM 0 HD1 PHE A 57 4.277 -3.645 1.819 1.00 0.00 H new ATOM 0 HD2 PHE A 57 0.442 -5.117 0.693 1.00 0.00 H new ATOM 0 HE1 PHE A 57 5.196 -4.387 -0.336 1.00 0.00 H new ATOM 0 HE2 PHE A 57 1.357 -5.860 -1.461 1.00 0.00 H new ATOM 0 HZ PHE A 57 3.735 -5.493 -1.982 1.00 0.00 H new ATOM 903 N ARG A 58 0.616 -2.026 5.030 1.00 0.00 N ATOM 904 CA ARG A 58 -0.365 -1.793 6.083 1.00 0.00 C ATOM 905 C ARG A 58 -0.993 -0.409 5.944 1.00 0.00 C ATOM 906 O ARG A 58 -2.215 -0.263 5.990 1.00 0.00 O ATOM 907 CB ARG A 58 0.289 -1.932 7.459 1.00 0.00 C ATOM 908 CG ARG A 58 1.002 -0.673 7.924 1.00 0.00 C ATOM 909 CD ARG A 58 1.699 -0.888 9.259 1.00 0.00 C ATOM 910 NE ARG A 58 0.803 -0.655 10.388 1.00 0.00 N ATOM 911 CZ ARG A 58 -0.011 -1.581 10.884 1.00 0.00 C ATOM 912 NH1 ARG A 58 -0.040 -2.795 10.354 1.00 0.00 N ATOM 913 NH2 ARG A 58 -0.797 -1.292 11.914 1.00 0.00 N ATOM 0 H ARG A 58 1.580 -2.087 5.357 1.00 0.00 H new ATOM 0 HA ARG A 58 -1.151 -2.542 5.985 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -0.475 -2.198 8.190 1.00 0.00 H new ATOM 0 HB3 ARG A 58 1.003 -2.755 7.431 1.00 0.00 H new ATOM 0 HG2 ARG A 58 1.734 -0.370 7.175 1.00 0.00 H new ATOM 0 HG3 ARG A 58 0.283 0.141 8.015 1.00 0.00 H new ATOM 0 HD2 ARG A 58 2.085 -1.906 9.307 1.00 0.00 H new ATOM 0 HD3 ARG A 58 2.556 -0.219 9.332 1.00 0.00 H new ATOM 0 HE ARG A 58 0.802 0.269 10.820 1.00 0.00 H new ATOM 0 HH11 ARG A 58 0.563 -3.021 9.563 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -0.666 -3.504 10.737 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -0.776 -0.359 12.325 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -1.422 -2.003 12.294 1.00 0.00 H new ATOM 927 N HIS A 59 -0.149 0.604 5.776 1.00 0.00 N ATOM 928 CA HIS A 59 -0.622 1.977 5.630 1.00 0.00 C ATOM 929 C HIS A 59 -1.528 2.113 4.410 1.00 0.00 C ATOM 930 O HIS A 59 -2.356 3.021 4.339 1.00 0.00 O ATOM 931 CB HIS A 59 0.563 2.936 5.510 1.00 0.00 C ATOM 932 CG HIS A 59 0.238 4.342 5.911 1.00 0.00 C ATOM 933 ND1 HIS A 59 -0.194 5.299 5.016 1.00 0.00 N ATOM 934 CD2 HIS A 59 0.282 4.951 7.119 1.00 0.00 C ATOM 935 CE1 HIS A 59 -0.400 6.436 5.657 1.00 0.00 C ATOM 936 NE2 HIS A 59 -0.119 6.251 6.934 1.00 0.00 N ATOM 0 H HIS A 59 0.865 0.501 5.738 1.00 0.00 H new ATOM 0 HA HIS A 59 -1.199 2.233 6.519 1.00 0.00 H new ATOM 0 HB2 HIS A 59 1.381 2.570 6.131 1.00 0.00 H new ATOM 0 HB3 HIS A 59 0.919 2.934 4.480 1.00 0.00 H new ATOM 0 HD2 HIS A 59 0.577 4.499 8.054 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -0.740 7.359 5.212 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -0.189 6.959 7.665 1.00 0.00 H new