USER MOD reduce.3.24.130724 H: found=0, std=0, add=475, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 473 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 30 ASN :FLIP amide:sc= -0.393 F(o=-1.2,f=-0.64) USER MOD Set 1.2: A 68 HIS : no HE2:sc= -0.243 K(o=-0.64,f=-7.3!) USER MOD Single : A 14 SER OG : rot 180:sc= 0.0301 USER MOD Single : A 18 GLN : amide:sc= -0.0829 K(o=-0.083,f=-1.9!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot -64:sc= 0.693 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot -88:sc= 0.781 USER MOD Single : A 35 CYS SG : rot 180:sc= -0.938 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -2.17 K(o=-2.2,f=-6.6!) USER MOD Single : A 43 LYS NZ :NH3+ -169:sc= 0.27 (180deg=0.226) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 GLN :FLIP amide:sc= -0.359 F(o=-2.1,f=-0.36) USER MOD Single : A 62 HIS : no HD1:sc= -9.56! C(o=-9.6!,f=-14!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 176 N CYS A 12 -1.007 -8.787 -6.394 1.00 0.00 N ATOM 177 CA CYS A 12 -0.016 -9.242 -7.365 1.00 0.00 C ATOM 178 C CYS A 12 0.931 -10.258 -6.740 1.00 0.00 C ATOM 179 O CYS A 12 1.124 -10.283 -5.524 1.00 0.00 O ATOM 180 CB CYS A 12 0.813 -8.058 -7.860 1.00 0.00 C ATOM 181 SG CYS A 12 -0.275 -6.834 -8.636 1.00 0.00 S ATOM 0 HA CYS A 12 -0.552 -9.705 -8.194 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.351 -7.605 -7.027 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.561 -8.399 -8.575 1.00 0.00 H new ATOM 186 N PHE A 13 1.540 -11.078 -7.590 1.00 0.00 N ATOM 187 CA PHE A 13 2.493 -12.075 -7.115 1.00 0.00 C ATOM 188 C PHE A 13 3.811 -11.385 -6.791 1.00 0.00 C ATOM 189 O PHE A 13 4.446 -11.661 -5.774 1.00 0.00 O ATOM 190 CB PHE A 13 2.736 -13.144 -8.184 1.00 0.00 C ATOM 191 CG PHE A 13 2.962 -14.483 -7.521 1.00 0.00 C ATOM 192 CD1 PHE A 13 4.011 -14.643 -6.608 1.00 0.00 C ATOM 193 CD2 PHE A 13 2.123 -15.563 -7.819 1.00 0.00 C ATOM 194 CE1 PHE A 13 4.220 -15.883 -5.993 1.00 0.00 C ATOM 195 CE2 PHE A 13 2.332 -16.802 -7.204 1.00 0.00 C ATOM 196 CZ PHE A 13 3.381 -16.963 -6.291 1.00 0.00 C ATOM 0 H PHE A 13 1.394 -11.073 -8.599 1.00 0.00 H new ATOM 0 HA PHE A 13 2.086 -12.556 -6.226 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.881 -13.200 -8.857 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.602 -12.876 -8.790 1.00 0.00 H new ATOM 0 HD1 PHE A 13 4.659 -13.810 -6.378 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.314 -15.440 -8.524 1.00 0.00 H new ATOM 0 HE1 PHE A 13 5.029 -16.006 -5.288 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.684 -17.635 -7.434 1.00 0.00 H new ATOM 0 HZ PHE A 13 3.543 -17.920 -5.817 1.00 0.00 H new ATOM 206 N SER A 14 4.198 -10.468 -7.673 1.00 0.00 N ATOM 207 CA SER A 14 5.431 -9.713 -7.488 1.00 0.00 C ATOM 208 C SER A 14 5.098 -8.289 -7.057 1.00 0.00 C ATOM 209 O SER A 14 4.015 -7.778 -7.345 1.00 0.00 O ATOM 210 CB SER A 14 6.237 -9.669 -8.786 1.00 0.00 C ATOM 211 OG SER A 14 5.352 -9.779 -9.893 1.00 0.00 O ATOM 0 H SER A 14 3.678 -10.231 -8.518 1.00 0.00 H new ATOM 0 HA SER A 14 6.026 -10.206 -6.719 1.00 0.00 H new ATOM 0 HB2 SER A 14 6.800 -8.737 -8.847 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.963 -10.482 -8.804 1.00 0.00 H new ATOM 0 HG SER A 14 5.866 -9.749 -10.727 1.00 0.00 H new ATOM 217 N PHE A 15 6.028 -7.656 -6.351 1.00 0.00 N ATOM 218 CA PHE A 15 5.802 -6.296 -5.873 1.00 0.00 C ATOM 219 C PHE A 15 6.921 -5.357 -6.315 1.00 0.00 C ATOM 220 O PHE A 15 7.828 -5.743 -7.051 1.00 0.00 O ATOM 221 CB PHE A 15 5.726 -6.293 -4.347 1.00 0.00 C ATOM 222 CG PHE A 15 4.559 -7.144 -3.880 1.00 0.00 C ATOM 223 CD1 PHE A 15 3.319 -7.085 -4.536 1.00 0.00 C ATOM 224 CD2 PHE A 15 4.725 -7.995 -2.784 1.00 0.00 C ATOM 225 CE1 PHE A 15 2.253 -7.876 -4.093 1.00 0.00 C ATOM 226 CE2 PHE A 15 3.659 -8.786 -2.341 1.00 0.00 C ATOM 227 CZ PHE A 15 2.423 -8.727 -2.997 1.00 0.00 C ATOM 0 H PHE A 15 6.933 -8.055 -6.099 1.00 0.00 H new ATOM 0 HA PHE A 15 4.863 -5.943 -6.300 1.00 0.00 H new ATOM 0 HB2 PHE A 15 6.656 -6.677 -3.928 1.00 0.00 H new ATOM 0 HB3 PHE A 15 5.610 -5.272 -3.983 1.00 0.00 H new ATOM 0 HD1 PHE A 15 3.188 -6.428 -5.383 1.00 0.00 H new ATOM 0 HD2 PHE A 15 5.678 -8.042 -2.278 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.299 -7.829 -4.598 1.00 0.00 H new ATOM 0 HE2 PHE A 15 3.789 -9.442 -1.493 1.00 0.00 H new ATOM 0 HZ PHE A 15 1.601 -9.339 -2.656 1.00 0.00 H new ATOM 237 N ALA A 16 6.835 -4.111 -5.850 1.00 0.00 N ATOM 238 CA ALA A 16 7.832 -3.100 -6.188 1.00 0.00 C ATOM 239 C ALA A 16 8.934 -3.059 -5.125 1.00 0.00 C ATOM 240 O ALA A 16 9.316 -1.992 -4.640 1.00 0.00 O ATOM 241 CB ALA A 16 7.169 -1.722 -6.282 1.00 0.00 C ATOM 0 H ALA A 16 6.087 -3.780 -5.240 1.00 0.00 H new ATOM 0 HA ALA A 16 8.273 -3.360 -7.150 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.920 -0.973 -6.535 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.400 -1.740 -7.055 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.714 -1.471 -5.324 1.00 0.00 H new ATOM 247 N GLU A 17 9.440 -4.236 -4.767 1.00 0.00 N ATOM 248 CA GLU A 17 10.496 -4.327 -3.762 1.00 0.00 C ATOM 249 C GLU A 17 11.797 -3.715 -4.281 1.00 0.00 C ATOM 250 O GLU A 17 12.617 -3.221 -3.508 1.00 0.00 O ATOM 251 CB GLU A 17 10.747 -5.791 -3.378 1.00 0.00 C ATOM 252 CG GLU A 17 11.120 -6.600 -4.626 1.00 0.00 C ATOM 253 CD GLU A 17 12.636 -6.743 -4.709 1.00 0.00 C ATOM 254 OE1 GLU A 17 13.182 -7.517 -3.940 1.00 0.00 O ATOM 255 OE2 GLU A 17 13.229 -6.076 -5.541 1.00 0.00 O ATOM 0 H GLU A 17 9.140 -5.131 -5.153 1.00 0.00 H new ATOM 0 HA GLU A 17 10.166 -3.772 -2.884 1.00 0.00 H new ATOM 0 HB2 GLU A 17 11.549 -5.851 -2.642 1.00 0.00 H new ATOM 0 HB3 GLU A 17 9.856 -6.212 -2.913 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.653 -7.584 -4.586 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.742 -6.104 -5.520 1.00 0.00 H new ATOM 262 N GLN A 18 11.978 -3.759 -5.599 1.00 0.00 N ATOM 263 CA GLN A 18 13.185 -3.210 -6.215 1.00 0.00 C ATOM 264 C GLN A 18 13.320 -1.722 -5.905 1.00 0.00 C ATOM 265 O GLN A 18 12.353 -1.061 -5.527 1.00 0.00 O ATOM 266 CB GLN A 18 13.145 -3.400 -7.732 1.00 0.00 C ATOM 267 CG GLN A 18 11.852 -2.802 -8.287 1.00 0.00 C ATOM 268 CD GLN A 18 11.969 -2.654 -9.801 1.00 0.00 C ATOM 269 OE1 GLN A 18 13.069 -2.523 -10.336 1.00 0.00 O ATOM 270 NE2 GLN A 18 10.887 -2.668 -10.531 1.00 0.00 N ATOM 0 H GLN A 18 11.312 -4.165 -6.256 1.00 0.00 H new ATOM 0 HA GLN A 18 14.041 -3.743 -5.803 1.00 0.00 H new ATOM 0 HB2 GLN A 18 14.008 -2.919 -8.192 1.00 0.00 H new ATOM 0 HB3 GLN A 18 13.203 -4.460 -7.978 1.00 0.00 H new ATOM 0 HG2 GLN A 18 11.006 -3.443 -8.038 1.00 0.00 H new ATOM 0 HG3 GLN A 18 11.662 -1.831 -7.830 1.00 0.00 H new ATOM 0 HE21 GLN A 18 9.975 -2.777 -10.088 1.00 0.00 H new ATOM 0 HE22 GLN A 18 10.954 -2.570 -11.544 1.00 0.00 H new ATOM 279 N GLU A 19 14.535 -1.205 -6.071 1.00 0.00 N ATOM 280 CA GLU A 19 14.793 0.208 -5.808 1.00 0.00 C ATOM 281 C GLU A 19 14.062 1.081 -6.825 1.00 0.00 C ATOM 282 O GLU A 19 14.649 1.558 -7.796 1.00 0.00 O ATOM 283 CB GLU A 19 16.294 0.499 -5.883 1.00 0.00 C ATOM 284 CG GLU A 19 17.039 -0.400 -4.894 1.00 0.00 C ATOM 285 CD GLU A 19 18.410 -0.753 -5.460 1.00 0.00 C ATOM 286 OE1 GLU A 19 18.454 -1.339 -6.530 1.00 0.00 O ATOM 287 OE2 GLU A 19 19.396 -0.434 -4.816 1.00 0.00 O ATOM 0 H GLU A 19 15.348 -1.736 -6.383 1.00 0.00 H new ATOM 0 HA GLU A 19 14.429 0.438 -4.807 1.00 0.00 H new ATOM 0 HB2 GLU A 19 16.659 0.324 -6.895 1.00 0.00 H new ATOM 0 HB3 GLU A 19 16.484 1.547 -5.652 1.00 0.00 H new ATOM 0 HG2 GLU A 19 17.149 0.108 -3.936 1.00 0.00 H new ATOM 0 HG3 GLU A 19 16.466 -1.308 -4.709 1.00 0.00 H new ATOM 294 N ILE A 20 12.769 1.283 -6.588 1.00 0.00 N ATOM 295 CA ILE A 20 11.957 2.098 -7.488 1.00 0.00 C ATOM 296 C ILE A 20 11.780 3.515 -6.907 1.00 0.00 C ATOM 297 O ILE A 20 11.247 3.665 -5.807 1.00 0.00 O ATOM 298 CB ILE A 20 10.580 1.445 -7.694 1.00 0.00 C ATOM 299 CG1 ILE A 20 9.764 2.268 -8.700 1.00 0.00 C ATOM 300 CG2 ILE A 20 9.824 1.362 -6.360 1.00 0.00 C ATOM 301 CD1 ILE A 20 8.828 1.341 -9.478 1.00 0.00 C ATOM 0 H ILE A 20 12.265 0.898 -5.789 1.00 0.00 H new ATOM 0 HA ILE A 20 12.465 2.169 -8.450 1.00 0.00 H new ATOM 0 HB ILE A 20 10.723 0.436 -8.080 1.00 0.00 H new ATOM 0 HG12 ILE A 20 9.186 3.031 -8.178 1.00 0.00 H new ATOM 0 HG13 ILE A 20 10.432 2.788 -9.387 1.00 0.00 H new ATOM 0 HG21 ILE A 20 8.851 0.898 -6.521 1.00 0.00 H new ATOM 0 HG22 ILE A 20 10.399 0.764 -5.653 1.00 0.00 H new ATOM 0 HG23 ILE A 20 9.685 2.365 -5.958 1.00 0.00 H new ATOM 0 HD11 ILE A 20 8.248 1.925 -10.193 1.00 0.00 H new ATOM 0 HD12 ILE A 20 9.416 0.595 -10.012 1.00 0.00 H new ATOM 0 HD13 ILE A 20 8.152 0.841 -8.784 1.00 0.00 H new ATOM 313 N PRO A 21 12.215 4.570 -7.620 1.00 0.00 N ATOM 314 CA PRO A 21 12.075 5.949 -7.126 1.00 0.00 C ATOM 315 C PRO A 21 10.734 6.564 -7.515 1.00 0.00 C ATOM 316 O PRO A 21 9.940 5.948 -8.224 1.00 0.00 O ATOM 317 CB PRO A 21 13.218 6.660 -7.842 1.00 0.00 C ATOM 318 CG PRO A 21 13.531 5.852 -9.100 1.00 0.00 C ATOM 319 CD PRO A 21 12.865 4.480 -8.947 1.00 0.00 C ATOM 0 HA PRO A 21 12.110 6.018 -6.039 1.00 0.00 H new ATOM 0 HB2 PRO A 21 12.935 7.681 -8.100 1.00 0.00 H new ATOM 0 HB3 PRO A 21 14.095 6.725 -7.198 1.00 0.00 H new ATOM 0 HG2 PRO A 21 13.156 6.363 -9.987 1.00 0.00 H new ATOM 0 HG3 PRO A 21 14.608 5.743 -9.227 1.00 0.00 H new ATOM 0 HD2 PRO A 21 12.140 4.293 -9.739 1.00 0.00 H new ATOM 0 HD3 PRO A 21 13.595 3.671 -8.985 1.00 0.00 H new ATOM 327 N LEU A 22 10.493 7.788 -7.055 1.00 0.00 N ATOM 328 CA LEU A 22 9.243 8.467 -7.381 1.00 0.00 C ATOM 329 C LEU A 22 9.152 8.707 -8.886 1.00 0.00 C ATOM 330 O LEU A 22 8.064 8.794 -9.447 1.00 0.00 O ATOM 331 CB LEU A 22 9.139 9.812 -6.655 1.00 0.00 C ATOM 332 CG LEU A 22 8.689 9.740 -5.193 1.00 0.00 C ATOM 333 CD1 LEU A 22 7.233 9.270 -5.125 1.00 0.00 C ATOM 334 CD2 LEU A 22 9.570 8.749 -4.439 1.00 0.00 C ATOM 0 H LEU A 22 11.133 8.322 -6.467 1.00 0.00 H new ATOM 0 HA LEU A 22 8.423 7.826 -7.057 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.112 10.302 -6.694 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.441 10.447 -7.201 1.00 0.00 H new ATOM 0 HG LEU A 22 8.775 10.728 -4.741 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.915 9.220 -4.084 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.598 9.973 -5.664 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.148 8.282 -5.578 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.251 8.697 -3.398 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.482 7.763 -4.895 1.00 0.00 H new ATOM 0 HD23 LEU A 22 10.608 9.078 -4.484 1.00 0.00 H new ATOM 346 N ARG A 23 10.311 8.804 -9.540 1.00 0.00 N ATOM 347 CA ARG A 23 10.347 9.020 -10.986 1.00 0.00 C ATOM 348 C ARG A 23 9.553 7.936 -11.719 1.00 0.00 C ATOM 349 O ARG A 23 9.108 8.135 -12.850 1.00 0.00 O ATOM 350 CB ARG A 23 11.793 9.001 -11.488 1.00 0.00 C ATOM 351 CG ARG A 23 11.902 9.832 -12.768 1.00 0.00 C ATOM 352 CD ARG A 23 13.206 9.487 -13.491 1.00 0.00 C ATOM 353 NE ARG A 23 14.349 9.604 -12.581 1.00 0.00 N ATOM 354 CZ ARG A 23 14.847 10.793 -12.211 1.00 0.00 C ATOM 355 NH1 ARG A 23 14.330 11.914 -12.652 1.00 0.00 N ATOM 356 NH2 ARG A 23 15.866 10.834 -11.396 1.00 0.00 N ATOM 0 H ARG A 23 11.227 8.737 -9.097 1.00 0.00 H new ATOM 0 HA ARG A 23 9.898 9.992 -11.190 1.00 0.00 H new ATOM 0 HB2 ARG A 23 12.459 9.402 -10.724 1.00 0.00 H new ATOM 0 HB3 ARG A 23 12.109 7.976 -11.680 1.00 0.00 H new ATOM 0 HG2 ARG A 23 11.050 9.632 -13.418 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.877 10.895 -12.527 1.00 0.00 H new ATOM 0 HD2 ARG A 23 13.151 8.472 -13.886 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.343 10.153 -14.343 1.00 0.00 H new ATOM 0 HE ARG A 23 14.780 8.754 -12.217 1.00 0.00 H new ATOM 0 HH11 ARG A 23 13.534 11.893 -13.289 1.00 0.00 H new ATOM 0 HH12 ARG A 23 14.724 12.808 -12.358 1.00 0.00 H new ATOM 0 HH21 ARG A 23 16.275 9.967 -11.047 1.00 0.00 H new ATOM 0 HH22 ARG A 23 16.253 11.733 -11.108 1.00 0.00 H new ATOM 370 N ALA A 24 9.378 6.785 -11.065 1.00 0.00 N ATOM 371 CA ALA A 24 8.634 5.684 -11.669 1.00 0.00 C ATOM 372 C ALA A 24 7.275 5.483 -10.986 1.00 0.00 C ATOM 373 O ALA A 24 6.580 4.503 -11.258 1.00 0.00 O ATOM 374 CB ALA A 24 9.441 4.385 -11.561 1.00 0.00 C ATOM 0 H ALA A 24 9.737 6.595 -10.129 1.00 0.00 H new ATOM 0 HA ALA A 24 8.465 5.936 -12.716 1.00 0.00 H new ATOM 0 HB1 ALA A 24 8.879 3.569 -12.014 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.392 4.503 -12.081 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.627 4.159 -10.511 1.00 0.00 H new ATOM 380 N ILE A 25 6.896 6.404 -10.097 1.00 0.00 N ATOM 381 CA ILE A 25 5.617 6.277 -9.401 1.00 0.00 C ATOM 382 C ILE A 25 4.958 7.649 -9.242 1.00 0.00 C ATOM 383 O ILE A 25 5.614 8.684 -9.349 1.00 0.00 O ATOM 384 CB ILE A 25 5.821 5.636 -8.023 1.00 0.00 C ATOM 385 CG1 ILE A 25 6.684 4.375 -8.169 1.00 0.00 C ATOM 386 CG2 ILE A 25 4.464 5.253 -7.435 1.00 0.00 C ATOM 387 CD1 ILE A 25 6.989 3.791 -6.787 1.00 0.00 C ATOM 0 H ILE A 25 7.443 7.228 -9.847 1.00 0.00 H new ATOM 0 HA ILE A 25 4.964 5.638 -9.996 1.00 0.00 H new ATOM 0 HB ILE A 25 6.319 6.346 -7.362 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.164 3.636 -8.779 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.613 4.617 -8.685 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.608 4.797 -6.455 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.847 6.146 -7.333 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.968 4.543 -8.097 1.00 0.00 H new ATOM 0 HD11 ILE A 25 7.602 2.896 -6.897 1.00 0.00 H new ATOM 0 HD12 ILE A 25 7.527 4.528 -6.191 1.00 0.00 H new ATOM 0 HD13 ILE A 25 6.056 3.532 -6.287 1.00 0.00 H new ATOM 399 N LEU A 26 3.648 7.653 -9.011 1.00 0.00 N ATOM 400 CA LEU A 26 2.915 8.911 -8.869 1.00 0.00 C ATOM 401 C LEU A 26 2.199 9.007 -7.526 1.00 0.00 C ATOM 402 O LEU A 26 2.245 10.036 -6.853 1.00 0.00 O ATOM 403 CB LEU A 26 1.871 9.040 -9.976 1.00 0.00 C ATOM 404 CG LEU A 26 2.422 9.427 -11.348 1.00 0.00 C ATOM 405 CD1 LEU A 26 1.261 9.623 -12.325 1.00 0.00 C ATOM 406 CD2 LEU A 26 3.216 10.730 -11.230 1.00 0.00 C ATOM 0 H LEU A 26 3.077 6.813 -8.919 1.00 0.00 H new ATOM 0 HA LEU A 26 3.650 9.714 -8.935 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.344 8.091 -10.069 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.135 9.785 -9.674 1.00 0.00 H new ATOM 0 HG LEU A 26 3.076 8.636 -11.714 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.652 9.899 -13.304 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.695 8.695 -12.409 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.607 10.415 -11.959 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.609 11.006 -12.208 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.563 11.522 -10.864 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.042 10.591 -10.533 1.00 0.00 H new ATOM 418 N CYS A 27 1.511 7.934 -7.160 1.00 0.00 N ATOM 419 CA CYS A 27 0.751 7.915 -5.910 1.00 0.00 C ATOM 420 C CYS A 27 0.662 6.480 -5.381 1.00 0.00 C ATOM 421 O CYS A 27 0.790 5.519 -6.137 1.00 0.00 O ATOM 422 CB CYS A 27 -0.663 8.490 -6.187 1.00 0.00 C ATOM 423 SG CYS A 27 -1.820 8.166 -4.835 1.00 0.00 S ATOM 0 H CYS A 27 1.461 7.072 -7.702 1.00 0.00 H new ATOM 0 HA CYS A 27 1.246 8.524 -5.153 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.589 9.566 -6.348 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.054 8.056 -7.107 1.00 0.00 H new ATOM 428 N TYR A 28 0.419 6.343 -4.073 1.00 0.00 N ATOM 429 CA TYR A 28 0.293 5.018 -3.477 1.00 0.00 C ATOM 430 C TYR A 28 -1.036 4.882 -2.728 1.00 0.00 C ATOM 431 O TYR A 28 -1.640 5.870 -2.312 1.00 0.00 O ATOM 432 CB TYR A 28 1.512 4.698 -2.574 1.00 0.00 C ATOM 433 CG TYR A 28 1.243 4.913 -1.090 1.00 0.00 C ATOM 434 CD1 TYR A 28 0.680 6.111 -0.636 1.00 0.00 C ATOM 435 CD2 TYR A 28 1.571 3.901 -0.177 1.00 0.00 C ATOM 436 CE1 TYR A 28 0.445 6.297 0.733 1.00 0.00 C ATOM 437 CE2 TYR A 28 1.336 4.086 1.191 1.00 0.00 C ATOM 438 CZ TYR A 28 0.772 5.285 1.645 1.00 0.00 C ATOM 439 OH TYR A 28 0.541 5.470 2.994 1.00 0.00 O ATOM 0 H TYR A 28 0.308 7.120 -3.421 1.00 0.00 H new ATOM 0 HA TYR A 28 0.287 4.278 -4.277 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.811 3.662 -2.734 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.352 5.323 -2.877 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.427 6.891 -1.339 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.006 2.977 -0.529 1.00 0.00 H new ATOM 0 HE1 TYR A 28 0.011 7.221 1.085 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.589 3.306 1.894 1.00 0.00 H new ATOM 0 HH TYR A 28 0.823 4.671 3.487 1.00 0.00 H new ATOM 449 N ARG A 29 -1.471 3.640 -2.564 1.00 0.00 N ATOM 450 CA ARG A 29 -2.723 3.366 -1.862 1.00 0.00 C ATOM 451 C ARG A 29 -2.764 1.914 -1.394 1.00 0.00 C ATOM 452 O ARG A 29 -2.364 1.002 -2.117 1.00 0.00 O ATOM 453 CB ARG A 29 -3.930 3.636 -2.770 1.00 0.00 C ATOM 454 CG ARG A 29 -3.719 2.969 -4.137 1.00 0.00 C ATOM 455 CD ARG A 29 -5.006 2.266 -4.574 1.00 0.00 C ATOM 456 NE ARG A 29 -5.825 3.154 -5.402 1.00 0.00 N ATOM 457 CZ ARG A 29 -5.478 3.481 -6.656 1.00 0.00 C ATOM 458 NH1 ARG A 29 -4.380 3.015 -7.201 1.00 0.00 N ATOM 459 NH2 ARG A 29 -6.247 4.278 -7.346 1.00 0.00 N ATOM 0 H ARG A 29 -0.983 2.811 -2.903 1.00 0.00 H new ATOM 0 HA ARG A 29 -2.772 4.029 -0.998 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -4.838 3.252 -2.305 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -4.067 4.710 -2.897 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.433 3.717 -4.877 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -2.902 2.249 -4.079 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -4.761 1.363 -5.133 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -5.572 1.954 -3.696 1.00 0.00 H new ATOM 0 HE ARG A 29 -6.687 3.536 -5.013 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -3.772 2.392 -6.670 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -4.134 3.276 -8.156 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -7.103 4.646 -6.931 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -5.992 4.533 -8.300 1.00 0.00 H new ATOM 473 N ASN A 30 -3.251 1.713 -0.173 1.00 0.00 N ATOM 474 CA ASN A 30 -3.341 0.368 0.389 1.00 0.00 C ATOM 475 C ASN A 30 -4.529 -0.381 -0.208 1.00 0.00 C ATOM 476 O ASN A 30 -5.593 0.198 -0.435 1.00 0.00 O ATOM 477 CB ASN A 30 -3.509 0.433 1.908 1.00 0.00 C ATOM 478 CG ASN A 30 -2.401 1.291 2.508 1.00 0.00 C ATOM 479 OD1 ASN A 30 -1.228 0.763 2.724 1.00 0.00 O flip ATOM 480 ND2 ASN A 30 -2.605 2.472 2.789 1.00 0.00 N flip ATOM 0 H ASN A 30 -3.586 2.455 0.441 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.418 -0.159 0.147 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -4.484 0.852 2.159 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -3.475 -0.571 2.331 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -3.522 2.885 2.620 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -1.857 3.037 3.191 1.00 0.00 H new ATOM 487 N THR A 31 -4.341 -1.675 -0.459 1.00 0.00 N ATOM 488 CA THR A 31 -5.413 -2.489 -1.028 1.00 0.00 C ATOM 489 C THR A 31 -5.897 -3.522 -0.008 1.00 0.00 C ATOM 490 O THR A 31 -5.873 -4.729 -0.257 1.00 0.00 O ATOM 491 CB THR A 31 -4.923 -3.207 -2.292 1.00 0.00 C ATOM 492 OG1 THR A 31 -5.964 -4.032 -2.798 1.00 0.00 O ATOM 493 CG2 THR A 31 -3.701 -4.069 -1.963 1.00 0.00 C ATOM 0 H THR A 31 -3.471 -2.176 -0.281 1.00 0.00 H new ATOM 0 HA THR A 31 -6.241 -1.830 -1.289 1.00 0.00 H new ATOM 0 HB THR A 31 -4.645 -2.466 -3.041 1.00 0.00 H new ATOM 0 HG1 THR A 31 -6.166 -4.738 -2.150 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.359 -4.575 -2.866 1.00 0.00 H new ATOM 0 HG22 THR A 31 -2.902 -3.436 -1.578 1.00 0.00 H new ATOM 0 HG23 THR A 31 -3.971 -4.811 -1.211 1.00 0.00 H new ATOM 501 N SER A 32 -6.350 -3.024 1.141 1.00 0.00 N ATOM 502 CA SER A 32 -6.855 -3.888 2.208 1.00 0.00 C ATOM 503 C SER A 32 -5.812 -4.923 2.620 1.00 0.00 C ATOM 504 O SER A 32 -4.818 -5.140 1.930 1.00 0.00 O ATOM 505 CB SER A 32 -8.116 -4.619 1.749 1.00 0.00 C ATOM 506 OG SER A 32 -9.227 -3.735 1.830 1.00 0.00 O ATOM 0 H SER A 32 -6.378 -2.028 1.358 1.00 0.00 H new ATOM 0 HA SER A 32 -7.084 -3.251 3.063 1.00 0.00 H new ATOM 0 HB2 SER A 32 -7.993 -4.974 0.726 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.289 -5.497 2.372 1.00 0.00 H new ATOM 0 HG SER A 32 -10.037 -4.200 1.535 1.00 0.00 H new ATOM 512 N SER A 33 -6.063 -5.575 3.752 1.00 0.00 N ATOM 513 CA SER A 33 -5.151 -6.607 4.239 1.00 0.00 C ATOM 514 C SER A 33 -5.684 -7.995 3.872 1.00 0.00 C ATOM 515 O SER A 33 -5.359 -8.990 4.520 1.00 0.00 O ATOM 516 CB SER A 33 -5.000 -6.516 5.757 1.00 0.00 C ATOM 517 OG SER A 33 -3.987 -5.568 6.071 1.00 0.00 O ATOM 0 H SER A 33 -6.878 -5.411 4.343 1.00 0.00 H new ATOM 0 HA SER A 33 -4.179 -6.451 3.771 1.00 0.00 H new ATOM 0 HB2 SER A 33 -5.945 -6.220 6.211 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.741 -7.492 6.168 1.00 0.00 H new ATOM 0 HG SER A 33 -3.115 -6.015 6.091 1.00 0.00 H new ATOM 523 N ILE A 34 -6.518 -8.046 2.829 1.00 0.00 N ATOM 524 CA ILE A 34 -7.105 -9.308 2.385 1.00 0.00 C ATOM 525 C ILE A 34 -6.022 -10.331 2.034 1.00 0.00 C ATOM 526 O ILE A 34 -6.061 -11.470 2.504 1.00 0.00 O ATOM 527 CB ILE A 34 -8.043 -9.082 1.172 1.00 0.00 C ATOM 528 CG1 ILE A 34 -8.503 -10.436 0.599 1.00 0.00 C ATOM 529 CG2 ILE A 34 -7.327 -8.290 0.069 1.00 0.00 C ATOM 530 CD1 ILE A 34 -9.966 -10.351 0.175 1.00 0.00 C ATOM 0 H ILE A 34 -6.799 -7.233 2.281 1.00 0.00 H new ATOM 0 HA ILE A 34 -7.694 -9.706 3.211 1.00 0.00 H new ATOM 0 HB ILE A 34 -8.907 -8.513 1.516 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -7.883 -10.709 -0.255 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -8.377 -11.219 1.347 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -8.005 -8.144 -0.772 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -7.018 -7.320 0.459 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.449 -8.843 -0.265 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -10.284 -11.312 -0.229 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -10.581 -10.099 1.039 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -10.080 -9.581 -0.588 1.00 0.00 H new ATOM 542 N CYS A 35 -5.076 -9.932 1.195 1.00 0.00 N ATOM 543 CA CYS A 35 -4.023 -10.853 0.792 1.00 0.00 C ATOM 544 C CYS A 35 -2.980 -10.980 1.893 1.00 0.00 C ATOM 545 O CYS A 35 -2.754 -10.046 2.659 1.00 0.00 O ATOM 546 CB CYS A 35 -3.317 -10.395 -0.488 1.00 0.00 C ATOM 547 SG CYS A 35 -4.531 -9.934 -1.752 1.00 0.00 S ATOM 0 H CYS A 35 -5.015 -8.999 0.788 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.502 -11.814 0.605 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.670 -9.545 -0.269 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.678 -11.194 -0.864 1.00 0.00 H new ATOM 0 HG CYS A 35 -3.912 -9.547 -2.828 1.00 0.00 H new ATOM 552 N SER A 36 -2.349 -12.157 1.934 1.00 0.00 N ATOM 553 CA SER A 36 -1.294 -12.490 2.918 1.00 0.00 C ATOM 554 C SER A 36 -1.488 -11.785 4.276 1.00 0.00 C ATOM 555 O SER A 36 -2.105 -12.337 5.186 1.00 0.00 O ATOM 556 CB SER A 36 0.089 -12.154 2.349 1.00 0.00 C ATOM 557 OG SER A 36 0.466 -13.151 1.409 1.00 0.00 O ATOM 0 H SER A 36 -2.551 -12.917 1.284 1.00 0.00 H new ATOM 0 HA SER A 36 -1.370 -13.562 3.103 1.00 0.00 H new ATOM 0 HB2 SER A 36 0.070 -11.175 1.870 1.00 0.00 H new ATOM 0 HB3 SER A 36 0.823 -12.101 3.153 1.00 0.00 H new ATOM 0 HG SER A 36 1.349 -12.938 1.042 1.00 0.00 H new ATOM 563 N ASN A 37 -0.961 -10.563 4.399 1.00 0.00 N ATOM 564 CA ASN A 37 -1.089 -9.804 5.642 1.00 0.00 C ATOM 565 C ASN A 37 -1.323 -8.330 5.326 1.00 0.00 C ATOM 566 O ASN A 37 -2.237 -7.700 5.861 1.00 0.00 O ATOM 567 CB ASN A 37 0.178 -9.931 6.498 1.00 0.00 C ATOM 568 CG ASN A 37 0.604 -11.393 6.592 1.00 0.00 C ATOM 569 OD1 ASN A 37 0.904 -12.029 5.582 1.00 0.00 O ATOM 570 ND2 ASN A 37 0.655 -11.965 7.760 1.00 0.00 N ATOM 0 H ASN A 37 -0.447 -10.084 3.660 1.00 0.00 H new ATOM 0 HA ASN A 37 -1.935 -10.209 6.198 1.00 0.00 H new ATOM 0 HB2 ASN A 37 0.982 -9.337 6.062 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -0.007 -9.533 7.496 1.00 0.00 H new ATOM 0 HD21 ASN A 37 0.944 -12.940 7.838 1.00 0.00 H new ATOM 0 HD22 ASN A 37 0.406 -11.438 8.597 1.00 0.00 H new ATOM 577 N GLU A 38 -0.485 -7.792 4.443 1.00 0.00 N ATOM 578 CA GLU A 38 -0.599 -6.392 4.046 1.00 0.00 C ATOM 579 C GLU A 38 -0.666 -6.282 2.525 1.00 0.00 C ATOM 580 O GLU A 38 0.064 -6.965 1.807 1.00 0.00 O ATOM 581 CB GLU A 38 0.606 -5.593 4.557 1.00 0.00 C ATOM 582 CG GLU A 38 0.243 -4.902 5.874 1.00 0.00 C ATOM 583 CD GLU A 38 1.491 -4.767 6.741 1.00 0.00 C ATOM 584 OE1 GLU A 38 2.552 -4.541 6.183 1.00 0.00 O ATOM 585 OE2 GLU A 38 1.366 -4.890 7.948 1.00 0.00 O ATOM 0 H GLU A 38 0.275 -8.301 3.992 1.00 0.00 H new ATOM 0 HA GLU A 38 -1.512 -5.985 4.481 1.00 0.00 H new ATOM 0 HB2 GLU A 38 1.458 -6.256 4.705 1.00 0.00 H new ATOM 0 HB3 GLU A 38 0.904 -4.852 3.816 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -0.182 -3.918 5.675 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -0.518 -5.478 6.401 1.00 0.00 H new ATOM 592 N GLY A 39 -1.551 -5.414 2.042 1.00 0.00 N ATOM 593 CA GLY A 39 -1.707 -5.223 0.602 1.00 0.00 C ATOM 594 C GLY A 39 -1.586 -3.749 0.233 1.00 0.00 C ATOM 595 O GLY A 39 -2.375 -2.915 0.679 1.00 0.00 O ATOM 0 H GLY A 39 -2.165 -4.838 2.618 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.949 -5.799 0.070 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -2.678 -5.603 0.284 1.00 0.00 H new ATOM 599 N LEU A 40 -0.586 -3.436 -0.586 1.00 0.00 N ATOM 600 CA LEU A 40 -0.362 -2.057 -1.011 1.00 0.00 C ATOM 601 C LEU A 40 -0.311 -1.965 -2.533 1.00 0.00 C ATOM 602 O LEU A 40 -0.003 -2.938 -3.222 1.00 0.00 O ATOM 603 CB LEU A 40 0.947 -1.523 -0.430 1.00 0.00 C ATOM 604 CG LEU A 40 1.345 -0.121 -0.893 1.00 0.00 C ATOM 605 CD1 LEU A 40 0.323 0.887 -0.379 1.00 0.00 C ATOM 606 CD2 LEU A 40 2.724 0.225 -0.335 1.00 0.00 C ATOM 0 H LEU A 40 0.077 -4.112 -0.966 1.00 0.00 H new ATOM 0 HA LEU A 40 -1.192 -1.454 -0.643 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.868 -1.520 0.657 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.749 -2.214 -0.689 1.00 0.00 H new ATOM 0 HG LEU A 40 1.375 -0.089 -1.982 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.603 1.888 -0.707 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.663 0.639 -0.772 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.297 0.856 0.710 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.009 1.224 -0.664 1.00 0.00 H new ATOM 0 HD22 LEU A 40 2.693 0.197 0.754 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.455 -0.499 -0.696 1.00 0.00 H new ATOM 618 N ILE A 41 -0.618 -0.778 -3.042 1.00 0.00 N ATOM 619 CA ILE A 41 -0.609 -0.547 -4.482 1.00 0.00 C ATOM 620 C ILE A 41 -0.135 0.879 -4.777 1.00 0.00 C ATOM 621 O ILE A 41 -0.179 1.755 -3.913 1.00 0.00 O ATOM 622 CB ILE A 41 -2.018 -0.767 -5.061 1.00 0.00 C ATOM 623 CG1 ILE A 41 -2.407 -2.241 -4.882 1.00 0.00 C ATOM 624 CG2 ILE A 41 -2.047 -0.411 -6.557 1.00 0.00 C ATOM 625 CD1 ILE A 41 -3.832 -2.472 -5.393 1.00 0.00 C ATOM 0 H ILE A 41 -0.875 0.036 -2.483 1.00 0.00 H new ATOM 0 HA ILE A 41 0.077 -1.253 -4.951 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.724 -0.124 -4.535 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.709 -2.878 -5.425 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -2.340 -2.518 -3.830 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -3.051 -0.572 -6.950 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.770 0.635 -6.687 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.341 -1.043 -7.095 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -4.100 -3.520 -5.262 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.526 -1.847 -4.831 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -3.886 -2.213 -6.450 1.00 0.00 H new ATOM 637 N PHE A 42 0.315 1.095 -6.011 1.00 0.00 N ATOM 638 CA PHE A 42 0.793 2.414 -6.416 1.00 0.00 C ATOM 639 C PHE A 42 0.211 2.809 -7.769 1.00 0.00 C ATOM 640 O PHE A 42 -0.532 2.054 -8.395 1.00 0.00 O ATOM 641 CB PHE A 42 2.315 2.432 -6.535 1.00 0.00 C ATOM 642 CG PHE A 42 2.965 2.459 -5.172 1.00 0.00 C ATOM 643 CD1 PHE A 42 3.043 1.290 -4.407 1.00 0.00 C ATOM 644 CD2 PHE A 42 3.532 3.647 -4.691 1.00 0.00 C ATOM 645 CE1 PHE A 42 3.686 1.309 -3.167 1.00 0.00 C ATOM 646 CE2 PHE A 42 4.169 3.667 -3.446 1.00 0.00 C ATOM 647 CZ PHE A 42 4.250 2.499 -2.688 1.00 0.00 C ATOM 0 H PHE A 42 0.359 0.383 -6.740 1.00 0.00 H new ATOM 0 HA PHE A 42 0.472 3.119 -5.649 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.651 1.552 -7.084 1.00 0.00 H new ATOM 0 HB3 PHE A 42 2.628 3.305 -7.108 1.00 0.00 H new ATOM 0 HD1 PHE A 42 2.606 0.373 -4.775 1.00 0.00 H new ATOM 0 HD2 PHE A 42 3.477 4.549 -5.283 1.00 0.00 H new ATOM 0 HE1 PHE A 42 3.748 0.406 -2.577 1.00 0.00 H new ATOM 0 HE2 PHE A 42 4.597 4.585 -3.072 1.00 0.00 H new ATOM 0 HZ PHE A 42 4.748 2.512 -1.730 1.00 0.00 H new ATOM 657 N LYS A 43 0.578 4.008 -8.213 1.00 0.00 N ATOM 658 CA LYS A 43 0.115 4.524 -9.501 1.00 0.00 C ATOM 659 C LYS A 43 1.300 5.065 -10.292 1.00 0.00 C ATOM 660 O LYS A 43 2.216 5.650 -9.724 1.00 0.00 O ATOM 661 CB LYS A 43 -0.891 5.657 -9.298 1.00 0.00 C ATOM 662 CG LYS A 43 -1.635 5.921 -10.610 1.00 0.00 C ATOM 663 CD LYS A 43 -2.944 5.131 -10.623 1.00 0.00 C ATOM 664 CE LYS A 43 -3.710 5.432 -11.912 1.00 0.00 C ATOM 665 NZ LYS A 43 -5.021 4.723 -11.887 1.00 0.00 N ATOM 0 H LYS A 43 1.194 4.641 -7.702 1.00 0.00 H new ATOM 0 HA LYS A 43 -0.363 3.708 -10.043 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.599 5.392 -8.513 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.376 6.561 -8.971 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -1.840 6.986 -10.716 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -1.014 5.630 -11.457 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -2.737 4.063 -10.551 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -3.550 5.397 -9.757 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -3.867 6.506 -12.012 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -3.128 5.113 -12.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -5.460 4.771 -12.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -4.872 3.728 -11.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -5.647 5.175 -11.190 1.00 0.00 H new ATOM 679 N LEU A 44 1.281 4.870 -11.608 1.00 0.00 N ATOM 680 CA LEU A 44 2.378 5.358 -12.443 1.00 0.00 C ATOM 681 C LEU A 44 1.847 6.179 -13.615 1.00 0.00 C ATOM 682 O LEU A 44 0.650 6.180 -13.901 1.00 0.00 O ATOM 683 CB LEU A 44 3.209 4.195 -12.983 1.00 0.00 C ATOM 684 CG LEU A 44 3.535 3.100 -11.963 1.00 0.00 C ATOM 685 CD1 LEU A 44 2.304 2.217 -11.744 1.00 0.00 C ATOM 686 CD2 LEU A 44 4.690 2.243 -12.490 1.00 0.00 C ATOM 0 H LEU A 44 0.536 4.389 -12.112 1.00 0.00 H new ATOM 0 HA LEU A 44 3.008 5.991 -11.818 1.00 0.00 H new ATOM 0 HB2 LEU A 44 2.674 3.744 -13.819 1.00 0.00 H new ATOM 0 HB3 LEU A 44 4.144 4.590 -13.380 1.00 0.00 H new ATOM 0 HG LEU A 44 3.822 3.560 -11.017 1.00 0.00 H new ATOM 0 HD11 LEU A 44 2.539 1.439 -11.018 1.00 0.00 H new ATOM 0 HD12 LEU A 44 1.481 2.826 -11.370 1.00 0.00 H new ATOM 0 HD13 LEU A 44 2.014 1.756 -12.688 1.00 0.00 H new ATOM 0 HD21 LEU A 44 4.924 1.463 -11.766 1.00 0.00 H new ATOM 0 HD22 LEU A 44 4.401 1.785 -13.436 1.00 0.00 H new ATOM 0 HD23 LEU A 44 5.568 2.870 -12.644 1.00 0.00 H new ATOM 698 N LYS A 45 2.758 6.883 -14.284 1.00 0.00 N ATOM 699 CA LYS A 45 2.384 7.719 -15.424 1.00 0.00 C ATOM 700 C LYS A 45 2.205 6.893 -16.702 1.00 0.00 C ATOM 701 O LYS A 45 1.865 7.435 -17.753 1.00 0.00 O ATOM 702 CB LYS A 45 3.454 8.782 -15.676 1.00 0.00 C ATOM 703 CG LYS A 45 3.285 9.928 -14.677 1.00 0.00 C ATOM 704 CD LYS A 45 4.386 10.966 -14.898 1.00 0.00 C ATOM 705 CE LYS A 45 5.657 10.524 -14.171 1.00 0.00 C ATOM 706 NZ LYS A 45 6.831 11.241 -14.743 1.00 0.00 N ATOM 0 H LYS A 45 3.753 6.892 -14.059 1.00 0.00 H new ATOM 0 HA LYS A 45 1.433 8.190 -15.175 1.00 0.00 H new ATOM 0 HB2 LYS A 45 4.447 8.343 -15.577 1.00 0.00 H new ATOM 0 HB3 LYS A 45 3.373 9.160 -16.695 1.00 0.00 H new ATOM 0 HG2 LYS A 45 2.305 10.390 -14.800 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.331 9.545 -13.657 1.00 0.00 H new ATOM 0 HD2 LYS A 45 4.585 11.080 -15.964 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.063 11.939 -14.528 1.00 0.00 H new ATOM 0 HE2 LYS A 45 5.572 10.736 -13.105 1.00 0.00 H new ATOM 0 HE3 LYS A 45 5.791 9.447 -14.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 7.696 10.941 -14.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 6.915 11.017 -15.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 6.703 12.266 -14.625 1.00 0.00 H new ATOM 720 N ARG A 46 2.434 5.578 -16.616 1.00 0.00 N ATOM 721 CA ARG A 46 2.286 4.716 -17.786 1.00 0.00 C ATOM 722 C ARG A 46 0.867 4.144 -17.884 1.00 0.00 C ATOM 723 O ARG A 46 0.652 3.106 -18.510 1.00 0.00 O ATOM 724 CB ARG A 46 3.288 3.557 -17.721 1.00 0.00 C ATOM 725 CG ARG A 46 4.575 3.938 -18.467 1.00 0.00 C ATOM 726 CD ARG A 46 4.672 3.151 -19.777 1.00 0.00 C ATOM 727 NE ARG A 46 5.237 3.984 -20.842 1.00 0.00 N ATOM 728 CZ ARG A 46 4.504 4.892 -21.501 1.00 0.00 C ATOM 729 NH1 ARG A 46 3.237 5.081 -21.218 1.00 0.00 N ATOM 730 NH2 ARG A 46 5.062 5.605 -22.441 1.00 0.00 N ATOM 0 H ARG A 46 2.718 5.097 -15.762 1.00 0.00 H new ATOM 0 HA ARG A 46 2.479 5.326 -18.668 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.516 3.320 -16.682 1.00 0.00 H new ATOM 0 HB3 ARG A 46 2.852 2.662 -18.164 1.00 0.00 H new ATOM 0 HG2 ARG A 46 4.582 5.008 -18.674 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.443 3.729 -17.842 1.00 0.00 H new ATOM 0 HD2 ARG A 46 5.294 2.268 -19.631 1.00 0.00 H new ATOM 0 HD3 ARG A 46 3.683 2.799 -20.070 1.00 0.00 H new ATOM 0 HE ARG A 46 6.220 3.869 -21.090 1.00 0.00 H new ATOM 0 HH11 ARG A 46 2.791 4.531 -20.484 1.00 0.00 H new ATOM 0 HH12 ARG A 46 2.698 5.778 -21.732 1.00 0.00 H new ATOM 0 HH21 ARG A 46 6.047 5.468 -22.668 1.00 0.00 H new ATOM 0 HH22 ARG A 46 4.513 6.299 -22.949 1.00 0.00 H new ATOM 744 N GLY A 47 -0.100 4.821 -17.262 1.00 0.00 N ATOM 745 CA GLY A 47 -1.483 4.353 -17.296 1.00 0.00 C ATOM 746 C GLY A 47 -1.597 2.974 -16.657 1.00 0.00 C ATOM 747 O GLY A 47 -2.237 2.074 -17.199 1.00 0.00 O ATOM 0 H GLY A 47 0.047 5.683 -16.736 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -2.125 5.059 -16.768 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -1.834 4.312 -18.327 1.00 0.00 H new ATOM 751 N LYS A 48 -0.963 2.820 -15.498 1.00 0.00 N ATOM 752 CA LYS A 48 -0.996 1.542 -14.794 1.00 0.00 C ATOM 753 C LYS A 48 -0.703 1.737 -13.310 1.00 0.00 C ATOM 754 O LYS A 48 -0.536 2.861 -12.836 1.00 0.00 O ATOM 755 CB LYS A 48 0.036 0.578 -15.385 1.00 0.00 C ATOM 756 CG LYS A 48 -0.617 -0.259 -16.486 1.00 0.00 C ATOM 757 CD LYS A 48 0.263 -1.473 -16.796 1.00 0.00 C ATOM 758 CE LYS A 48 -0.621 -2.666 -17.160 1.00 0.00 C ATOM 759 NZ LYS A 48 -0.875 -3.488 -15.944 1.00 0.00 N ATOM 0 H LYS A 48 -0.428 3.552 -15.032 1.00 0.00 H new ATOM 0 HA LYS A 48 -1.995 1.122 -14.912 1.00 0.00 H new ATOM 0 HB2 LYS A 48 0.880 1.136 -15.790 1.00 0.00 H new ATOM 0 HB3 LYS A 48 0.430 -0.073 -14.604 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -1.607 -0.586 -16.170 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -0.752 0.344 -17.384 1.00 0.00 H new ATOM 0 HD2 LYS A 48 0.940 -1.244 -17.619 1.00 0.00 H new ATOM 0 HD3 LYS A 48 0.882 -1.716 -15.933 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -1.565 -2.318 -17.580 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -0.136 -3.271 -17.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -1.476 -4.299 -16.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 0.029 -3.832 -15.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -1.355 -2.908 -15.227 1.00 0.00 H new ATOM 773 N GLU A 49 -0.645 0.625 -12.586 1.00 0.00 N ATOM 774 CA GLU A 49 -0.374 0.672 -11.152 1.00 0.00 C ATOM 775 C GLU A 49 0.678 -0.362 -10.774 1.00 0.00 C ATOM 776 O GLU A 49 1.044 -1.223 -11.574 1.00 0.00 O ATOM 777 CB GLU A 49 -1.652 0.389 -10.360 1.00 0.00 C ATOM 778 CG GLU A 49 -2.589 1.594 -10.452 1.00 0.00 C ATOM 779 CD GLU A 49 -4.037 1.120 -10.388 1.00 0.00 C ATOM 780 OE1 GLU A 49 -4.307 0.207 -9.624 1.00 0.00 O ATOM 781 OE2 GLU A 49 -4.853 1.676 -11.103 1.00 0.00 O ATOM 0 H GLU A 49 -0.781 -0.313 -12.963 1.00 0.00 H new ATOM 0 HA GLU A 49 -0.007 1.670 -10.911 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -2.146 -0.500 -10.753 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -1.408 0.184 -9.318 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -2.386 2.288 -9.637 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -2.413 2.134 -11.382 1.00 0.00 H new ATOM 788 N ALA A 50 1.153 -0.266 -9.538 1.00 0.00 N ATOM 789 CA ALA A 50 2.161 -1.195 -9.041 1.00 0.00 C ATOM 790 C ALA A 50 1.678 -1.831 -7.742 1.00 0.00 C ATOM 791 O ALA A 50 0.951 -1.211 -6.973 1.00 0.00 O ATOM 792 CB ALA A 50 3.478 -0.459 -8.790 1.00 0.00 C ATOM 0 H ALA A 50 0.859 0.441 -8.865 1.00 0.00 H new ATOM 0 HA ALA A 50 2.324 -1.971 -9.789 1.00 0.00 H new ATOM 0 HB1 ALA A 50 4.223 -1.163 -8.419 1.00 0.00 H new ATOM 0 HB2 ALA A 50 3.830 -0.015 -9.721 1.00 0.00 H new ATOM 0 HB3 ALA A 50 3.321 0.326 -8.050 1.00 0.00 H new ATOM 798 N CYS A 51 2.077 -3.077 -7.509 1.00 0.00 N ATOM 799 CA CYS A 51 1.658 -3.778 -6.297 1.00 0.00 C ATOM 800 C CYS A 51 2.764 -3.773 -5.247 1.00 0.00 C ATOM 801 O CYS A 51 3.951 -3.747 -5.571 1.00 0.00 O ATOM 802 CB CYS A 51 1.301 -5.227 -6.611 1.00 0.00 C ATOM 803 SG CYS A 51 -0.368 -5.314 -7.304 1.00 0.00 S ATOM 0 H CYS A 51 2.680 -3.616 -8.131 1.00 0.00 H new ATOM 0 HA CYS A 51 0.785 -3.254 -5.908 1.00 0.00 H new ATOM 0 HB2 CYS A 51 2.020 -5.643 -7.317 1.00 0.00 H new ATOM 0 HB3 CYS A 51 1.360 -5.830 -5.705 1.00 0.00 H new ATOM 808 N ALA A 52 2.352 -3.807 -3.983 1.00 0.00 N ATOM 809 CA ALA A 52 3.303 -3.817 -2.876 1.00 0.00 C ATOM 810 C ALA A 52 2.628 -4.320 -1.605 1.00 0.00 C ATOM 811 O ALA A 52 1.449 -4.668 -1.610 1.00 0.00 O ATOM 812 CB ALA A 52 3.872 -2.417 -2.641 1.00 0.00 C ATOM 0 H ALA A 52 1.372 -3.828 -3.701 1.00 0.00 H new ATOM 0 HA ALA A 52 4.122 -4.488 -3.135 1.00 0.00 H new ATOM 0 HB1 ALA A 52 4.579 -2.446 -1.812 1.00 0.00 H new ATOM 0 HB2 ALA A 52 4.383 -2.076 -3.541 1.00 0.00 H new ATOM 0 HB3 ALA A 52 3.060 -1.730 -2.402 1.00 0.00 H new ATOM 818 N LEU A 53 3.389 -4.355 -0.514 1.00 0.00 N ATOM 819 CA LEU A 53 2.846 -4.818 0.761 1.00 0.00 C ATOM 820 C LEU A 53 2.147 -3.670 1.493 1.00 0.00 C ATOM 821 O LEU A 53 0.923 -3.576 1.493 1.00 0.00 O ATOM 822 CB LEU A 53 3.962 -5.391 1.646 1.00 0.00 C ATOM 823 CG LEU A 53 4.197 -6.898 1.507 1.00 0.00 C ATOM 824 CD1 LEU A 53 2.882 -7.647 1.734 1.00 0.00 C ATOM 825 CD2 LEU A 53 4.722 -7.203 0.103 1.00 0.00 C ATOM 0 H LEU A 53 4.369 -4.073 -0.485 1.00 0.00 H new ATOM 0 HA LEU A 53 2.119 -5.604 0.555 1.00 0.00 H new ATOM 0 HB2 LEU A 53 4.891 -4.872 1.412 1.00 0.00 H new ATOM 0 HB3 LEU A 53 3.727 -5.171 2.687 1.00 0.00 H new ATOM 0 HG LEU A 53 4.928 -7.220 2.248 1.00 0.00 H new ATOM 0 HD11 LEU A 53 3.052 -8.719 1.634 1.00 0.00 H new ATOM 0 HD12 LEU A 53 2.508 -7.430 2.735 1.00 0.00 H new ATOM 0 HD13 LEU A 53 2.148 -7.326 0.995 1.00 0.00 H new ATOM 0 HD21 LEU A 53 4.890 -8.275 0.002 1.00 0.00 H new ATOM 0 HD22 LEU A 53 3.990 -6.879 -0.637 1.00 0.00 H new ATOM 0 HD23 LEU A 53 5.660 -6.672 -0.058 1.00 0.00 H new ATOM 837 N ASP A 54 2.948 -2.800 2.113 1.00 0.00 N ATOM 838 CA ASP A 54 2.420 -1.648 2.853 1.00 0.00 C ATOM 839 C ASP A 54 3.561 -0.912 3.553 1.00 0.00 C ATOM 840 O ASP A 54 3.697 0.306 3.433 1.00 0.00 O ATOM 841 CB ASP A 54 1.379 -2.084 3.900 1.00 0.00 C ATOM 842 CG ASP A 54 0.830 -0.869 4.652 1.00 0.00 C ATOM 843 OD1 ASP A 54 0.894 0.223 4.109 1.00 0.00 O ATOM 844 OD2 ASP A 54 0.354 -1.050 5.760 1.00 0.00 O ATOM 0 H ASP A 54 3.966 -2.870 2.118 1.00 0.00 H new ATOM 0 HA ASP A 54 1.934 -0.986 2.137 1.00 0.00 H new ATOM 0 HB2 ASP A 54 0.563 -2.615 3.410 1.00 0.00 H new ATOM 0 HB3 ASP A 54 1.834 -2.780 4.605 1.00 0.00 H new ATOM 849 N THR A 55 4.375 -1.662 4.292 1.00 0.00 N ATOM 850 CA THR A 55 5.493 -1.062 5.012 1.00 0.00 C ATOM 851 C THR A 55 6.811 -1.747 4.642 1.00 0.00 C ATOM 852 O THR A 55 7.617 -2.094 5.506 1.00 0.00 O ATOM 853 CB THR A 55 5.273 -1.169 6.524 1.00 0.00 C ATOM 854 OG1 THR A 55 3.899 -0.951 6.816 1.00 0.00 O ATOM 855 CG2 THR A 55 6.123 -0.121 7.242 1.00 0.00 C ATOM 0 H THR A 55 4.283 -2.671 4.407 1.00 0.00 H new ATOM 0 HA THR A 55 5.548 -0.011 4.727 1.00 0.00 H new ATOM 0 HB THR A 55 5.565 -2.162 6.865 1.00 0.00 H new ATOM 0 HG1 THR A 55 3.755 -1.021 7.783 1.00 0.00 H new ATOM 0 HG21 THR A 55 5.965 -0.199 8.318 1.00 0.00 H new ATOM 0 HG22 THR A 55 7.176 -0.290 7.017 1.00 0.00 H new ATOM 0 HG23 THR A 55 5.835 0.875 6.904 1.00 0.00 H new ATOM 863 N VAL A 56 7.021 -1.934 3.341 1.00 0.00 N ATOM 864 CA VAL A 56 8.244 -2.575 2.854 1.00 0.00 C ATOM 865 C VAL A 56 9.480 -1.795 3.306 1.00 0.00 C ATOM 866 O VAL A 56 10.501 -2.371 3.678 1.00 0.00 O ATOM 867 CB VAL A 56 8.243 -2.638 1.321 1.00 0.00 C ATOM 868 CG1 VAL A 56 7.079 -3.503 0.839 1.00 0.00 C ATOM 869 CG2 VAL A 56 8.087 -1.225 0.749 1.00 0.00 C ATOM 0 H VAL A 56 6.368 -1.654 2.609 1.00 0.00 H new ATOM 0 HA VAL A 56 8.275 -3.583 3.267 1.00 0.00 H new ATOM 0 HB VAL A 56 9.184 -3.071 0.982 1.00 0.00 H new ATOM 0 HG11 VAL A 56 7.083 -3.544 -0.250 1.00 0.00 H new ATOM 0 HG12 VAL A 56 7.184 -4.511 1.241 1.00 0.00 H new ATOM 0 HG13 VAL A 56 6.139 -3.072 1.182 1.00 0.00 H new ATOM 0 HG21 VAL A 56 8.086 -1.271 -0.340 1.00 0.00 H new ATOM 0 HG22 VAL A 56 7.147 -0.794 1.094 1.00 0.00 H new ATOM 0 HG23 VAL A 56 8.916 -0.603 1.085 1.00 0.00 H new ATOM 879 N GLY A 57 9.366 -0.472 3.249 1.00 0.00 N ATOM 880 CA GLY A 57 10.466 0.408 3.629 1.00 0.00 C ATOM 881 C GLY A 57 10.543 1.577 2.657 1.00 0.00 C ATOM 882 O GLY A 57 10.483 2.741 3.053 1.00 0.00 O ATOM 0 H GLY A 57 8.523 0.015 2.943 1.00 0.00 H new ATOM 0 HA2 GLY A 57 10.317 0.775 4.644 1.00 0.00 H new ATOM 0 HA3 GLY A 57 11.406 -0.145 3.624 1.00 0.00 H new ATOM 886 N TRP A 58 10.656 1.248 1.373 1.00 0.00 N ATOM 887 CA TRP A 58 10.717 2.274 0.336 1.00 0.00 C ATOM 888 C TRP A 58 9.338 2.921 0.120 1.00 0.00 C ATOM 889 O TRP A 58 9.224 3.948 -0.542 1.00 0.00 O ATOM 890 CB TRP A 58 11.237 1.677 -0.979 1.00 0.00 C ATOM 891 CG TRP A 58 10.299 0.626 -1.481 1.00 0.00 C ATOM 892 CD1 TRP A 58 10.449 -0.712 -1.332 1.00 0.00 C ATOM 893 CD2 TRP A 58 9.071 0.819 -2.223 1.00 0.00 C ATOM 894 NE1 TRP A 58 9.375 -1.347 -1.937 1.00 0.00 N ATOM 895 CE2 TRP A 58 8.504 -0.442 -2.505 1.00 0.00 C ATOM 896 CE3 TRP A 58 8.407 1.963 -2.673 1.00 0.00 C ATOM 897 CZ2 TRP A 58 7.310 -0.559 -3.215 1.00 0.00 C ATOM 898 CZ3 TRP A 58 7.212 1.857 -3.388 1.00 0.00 C ATOM 899 CH2 TRP A 58 6.661 0.596 -3.661 1.00 0.00 C ATOM 0 H TRP A 58 10.707 0.289 1.028 1.00 0.00 H new ATOM 0 HA TRP A 58 11.409 3.049 0.667 1.00 0.00 H new ATOM 0 HB2 TRP A 58 11.345 2.464 -1.726 1.00 0.00 H new ATOM 0 HB3 TRP A 58 12.226 1.247 -0.824 1.00 0.00 H new ATOM 0 HD1 TRP A 58 11.268 -1.202 -0.827 1.00 0.00 H new ATOM 0 HE1 TRP A 58 9.245 -2.359 -1.959 1.00 0.00 H new ATOM 0 HE3 TRP A 58 8.822 2.938 -2.466 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 6.890 -1.533 -3.419 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 6.710 2.749 -3.732 1.00 0.00 H new ATOM 0 HH2 TRP A 58 5.737 0.518 -4.215 1.00 0.00 H new ATOM 910 N VAL A 59 8.294 2.321 0.699 1.00 0.00 N ATOM 911 CA VAL A 59 6.943 2.864 0.573 1.00 0.00 C ATOM 912 C VAL A 59 6.791 4.070 1.499 1.00 0.00 C ATOM 913 O VAL A 59 6.167 5.070 1.148 1.00 0.00 O ATOM 914 CB VAL A 59 5.910 1.784 0.961 1.00 0.00 C ATOM 915 CG1 VAL A 59 4.491 2.371 1.054 1.00 0.00 C ATOM 916 CG2 VAL A 59 5.924 0.672 -0.092 1.00 0.00 C ATOM 0 H VAL A 59 8.359 1.468 1.254 1.00 0.00 H new ATOM 0 HA VAL A 59 6.773 3.172 -0.459 1.00 0.00 H new ATOM 0 HB VAL A 59 6.182 1.389 1.940 1.00 0.00 H new ATOM 0 HG11 VAL A 59 3.789 1.584 1.329 1.00 0.00 H new ATOM 0 HG12 VAL A 59 4.471 3.156 1.810 1.00 0.00 H new ATOM 0 HG13 VAL A 59 4.207 2.790 0.089 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.196 -0.093 0.177 1.00 0.00 H new ATOM 0 HG22 VAL A 59 5.668 1.090 -1.066 1.00 0.00 H new ATOM 0 HG23 VAL A 59 6.918 0.227 -0.138 1.00 0.00 H new ATOM 926 N GLN A 60 7.353 3.938 2.691 1.00 0.00 N ATOM 927 CA GLN A 60 7.268 4.993 3.694 1.00 0.00 C ATOM 928 C GLN A 60 7.902 6.283 3.189 1.00 0.00 C ATOM 929 O GLN A 60 7.458 7.375 3.533 1.00 0.00 O ATOM 930 CB GLN A 60 7.954 4.541 4.997 1.00 0.00 C ATOM 931 CG GLN A 60 6.909 4.343 6.115 1.00 0.00 C ATOM 932 CD GLN A 60 5.770 3.434 5.639 1.00 0.00 C ATOM 933 OE1 GLN A 60 6.024 2.469 4.797 1.00 0.00 O flip ATOM 934 NE2 GLN A 60 4.620 3.607 6.045 1.00 0.00 N flip ATOM 0 H GLN A 60 7.873 3.112 2.989 1.00 0.00 H new ATOM 0 HA GLN A 60 6.214 5.188 3.893 1.00 0.00 H new ATOM 0 HB2 GLN A 60 8.494 3.610 4.827 1.00 0.00 H new ATOM 0 HB3 GLN A 60 8.689 5.284 5.305 1.00 0.00 H new ATOM 0 HG2 GLN A 60 7.386 3.907 6.992 1.00 0.00 H new ATOM 0 HG3 GLN A 60 6.507 5.309 6.419 1.00 0.00 H new ATOM 0 HE21 GLN A 60 4.419 4.360 6.703 1.00 0.00 H new ATOM 0 HE22 GLN A 60 3.868 2.997 5.723 1.00 0.00 H new ATOM 943 N ARG A 61 8.939 6.152 2.370 1.00 0.00 N ATOM 944 CA ARG A 61 9.607 7.333 1.836 1.00 0.00 C ATOM 945 C ARG A 61 8.806 7.928 0.676 1.00 0.00 C ATOM 946 O ARG A 61 8.866 9.131 0.422 1.00 0.00 O ATOM 947 CB ARG A 61 11.028 6.995 1.371 1.00 0.00 C ATOM 948 CG ARG A 61 10.980 5.904 0.300 1.00 0.00 C ATOM 949 CD ARG A 61 12.114 6.125 -0.704 1.00 0.00 C ATOM 950 NE ARG A 61 12.607 4.847 -1.219 1.00 0.00 N ATOM 951 CZ ARG A 61 13.572 4.777 -2.148 1.00 0.00 C ATOM 952 NH1 ARG A 61 14.123 5.862 -2.640 1.00 0.00 N ATOM 953 NH2 ARG A 61 13.972 3.608 -2.570 1.00 0.00 N ATOM 0 H ARG A 61 9.329 5.260 2.066 1.00 0.00 H new ATOM 0 HA ARG A 61 9.670 8.071 2.636 1.00 0.00 H new ATOM 0 HB2 ARG A 61 11.511 7.887 0.972 1.00 0.00 H new ATOM 0 HB3 ARG A 61 11.627 6.659 2.218 1.00 0.00 H new ATOM 0 HG2 ARG A 61 11.075 4.921 0.762 1.00 0.00 H new ATOM 0 HG3 ARG A 61 10.018 5.924 -0.212 1.00 0.00 H new ATOM 0 HD2 ARG A 61 11.760 6.743 -1.529 1.00 0.00 H new ATOM 0 HD3 ARG A 61 12.929 6.668 -0.226 1.00 0.00 H new ATOM 0 HE ARG A 61 12.204 3.982 -0.860 1.00 0.00 H new ATOM 0 HH11 ARG A 61 13.819 6.780 -2.316 1.00 0.00 H new ATOM 0 HH12 ARG A 61 14.855 5.787 -3.346 1.00 0.00 H new ATOM 0 HH21 ARG A 61 13.551 2.759 -2.193 1.00 0.00 H new ATOM 0 HH22 ARG A 61 14.705 3.544 -3.276 1.00 0.00 H new ATOM 967 N HIS A 62 8.047 7.080 -0.023 1.00 0.00 N ATOM 968 CA HIS A 62 7.239 7.555 -1.143 1.00 0.00 C ATOM 969 C HIS A 62 5.907 8.097 -0.639 1.00 0.00 C ATOM 970 O HIS A 62 5.390 9.091 -1.148 1.00 0.00 O ATOM 971 CB HIS A 62 6.957 6.419 -2.127 1.00 0.00 C ATOM 972 CG HIS A 62 8.177 6.141 -2.963 1.00 0.00 C ATOM 973 ND1 HIS A 62 9.456 6.448 -2.531 1.00 0.00 N ATOM 974 CD2 HIS A 62 8.332 5.534 -4.184 1.00 0.00 C ATOM 975 CE1 HIS A 62 10.316 6.011 -3.465 1.00 0.00 C ATOM 976 NE2 HIS A 62 9.684 5.448 -4.497 1.00 0.00 N ATOM 0 H HIS A 62 7.977 6.080 0.164 1.00 0.00 H new ATOM 0 HA HIS A 62 7.798 8.344 -1.646 1.00 0.00 H new ATOM 0 HB2 HIS A 62 6.668 5.520 -1.583 1.00 0.00 H new ATOM 0 HB3 HIS A 62 6.119 6.685 -2.771 1.00 0.00 H new ATOM 0 HD2 HIS A 62 7.526 5.177 -4.808 1.00 0.00 H new ATOM 0 HE1 HIS A 62 11.389 6.104 -3.390 1.00 0.00 H new ATOM 0 HE2 HIS A 62 10.102 5.042 -5.334 1.00 0.00 H new ATOM 984 N ARG A 63 5.359 7.430 0.373 1.00 0.00 N ATOM 985 CA ARG A 63 4.083 7.854 0.943 1.00 0.00 C ATOM 986 C ARG A 63 4.275 9.058 1.865 1.00 0.00 C ATOM 987 O ARG A 63 3.329 9.793 2.139 1.00 0.00 O ATOM 988 CB ARG A 63 3.403 6.713 1.709 1.00 0.00 C ATOM 989 CG ARG A 63 4.292 6.232 2.852 1.00 0.00 C ATOM 990 CD ARG A 63 3.863 6.906 4.157 1.00 0.00 C ATOM 991 NE ARG A 63 5.011 7.093 5.047 1.00 0.00 N ATOM 992 CZ ARG A 63 4.866 7.385 6.348 1.00 0.00 C ATOM 993 NH1 ARG A 63 3.677 7.516 6.886 1.00 0.00 N ATOM 994 NH2 ARG A 63 5.926 7.541 7.091 1.00 0.00 N ATOM 0 H ARG A 63 5.771 6.606 0.810 1.00 0.00 H new ATOM 0 HA ARG A 63 3.436 8.141 0.114 1.00 0.00 H new ATOM 0 HB2 ARG A 63 2.445 7.052 2.103 1.00 0.00 H new ATOM 0 HB3 ARG A 63 3.193 5.886 1.031 1.00 0.00 H new ATOM 0 HG2 ARG A 63 4.221 5.149 2.950 1.00 0.00 H new ATOM 0 HG3 ARG A 63 5.335 6.464 2.637 1.00 0.00 H new ATOM 0 HD2 ARG A 63 3.404 7.871 3.940 1.00 0.00 H new ATOM 0 HD3 ARG A 63 3.107 6.298 4.654 1.00 0.00 H new ATOM 0 HE ARG A 63 5.952 6.998 4.665 1.00 0.00 H new ATOM 0 HH11 ARG A 63 2.842 7.396 6.313 1.00 0.00 H new ATOM 0 HH12 ARG A 63 3.588 7.738 7.877 1.00 0.00 H new ATOM 0 HH21 ARG A 63 6.855 7.441 6.682 1.00 0.00 H new ATOM 0 HH22 ARG A 63 5.826 7.763 8.081 1.00 0.00 H new ATOM 1008 N LYS A 64 5.511 9.282 2.318 1.00 0.00 N ATOM 1009 CA LYS A 64 5.781 10.439 3.167 1.00 0.00 C ATOM 1010 C LYS A 64 5.570 11.715 2.347 1.00 0.00 C ATOM 1011 O LYS A 64 5.202 12.761 2.880 1.00 0.00 O ATOM 1012 CB LYS A 64 7.219 10.409 3.697 1.00 0.00 C ATOM 1013 CG LYS A 64 7.436 11.575 4.667 1.00 0.00 C ATOM 1014 CD LYS A 64 8.929 11.714 4.971 1.00 0.00 C ATOM 1015 CE LYS A 64 9.128 12.731 6.097 1.00 0.00 C ATOM 1016 NZ LYS A 64 10.518 13.266 6.044 1.00 0.00 N ATOM 0 H LYS A 64 6.320 8.694 2.117 1.00 0.00 H new ATOM 0 HA LYS A 64 5.101 10.415 4.019 1.00 0.00 H new ATOM 0 HB2 LYS A 64 7.411 9.462 4.202 1.00 0.00 H new ATOM 0 HB3 LYS A 64 7.924 10.477 2.868 1.00 0.00 H new ATOM 0 HG2 LYS A 64 7.055 12.499 4.233 1.00 0.00 H new ATOM 0 HG3 LYS A 64 6.881 11.403 5.589 1.00 0.00 H new ATOM 0 HD2 LYS A 64 9.343 10.748 5.261 1.00 0.00 H new ATOM 0 HD3 LYS A 64 9.465 12.035 4.078 1.00 0.00 H new ATOM 0 HE2 LYS A 64 8.410 13.545 5.997 1.00 0.00 H new ATOM 0 HE3 LYS A 64 8.945 12.260 7.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 10.653 13.957 6.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 11.195 12.485 6.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 10.677 13.730 5.127 1.00 0.00 H new ATOM 1030 N MET A 65 5.800 11.603 1.034 1.00 0.00 N ATOM 1031 CA MET A 65 5.626 12.737 0.133 1.00 0.00 C ATOM 1032 C MET A 65 4.231 12.697 -0.487 1.00 0.00 C ATOM 1033 O MET A 65 3.461 13.652 -0.386 1.00 0.00 O ATOM 1034 CB MET A 65 6.671 12.695 -0.983 1.00 0.00 C ATOM 1035 CG MET A 65 8.045 13.046 -0.410 1.00 0.00 C ATOM 1036 SD MET A 65 9.049 13.846 -1.686 1.00 0.00 S ATOM 1037 CE MET A 65 9.244 15.441 -0.855 1.00 0.00 C ATOM 0 H MET A 65 6.105 10.743 0.578 1.00 0.00 H new ATOM 0 HA MET A 65 5.749 13.656 0.706 1.00 0.00 H new ATOM 0 HB2 MET A 65 6.696 11.703 -1.435 1.00 0.00 H new ATOM 0 HB3 MET A 65 6.404 13.398 -1.772 1.00 0.00 H new ATOM 0 HG2 MET A 65 7.934 13.709 0.448 1.00 0.00 H new ATOM 0 HG3 MET A 65 8.543 12.144 -0.054 1.00 0.00 H new ATOM 0 HE1 MET A 65 9.844 16.105 -1.478 1.00 0.00 H new ATOM 0 HE2 MET A 65 8.263 15.887 -0.689 1.00 0.00 H new ATOM 0 HE3 MET A 65 9.743 15.294 0.103 1.00 0.00 H new ATOM 1047 N LEU A 66 3.917 11.571 -1.122 1.00 0.00 N ATOM 1048 CA LEU A 66 2.612 11.391 -1.752 1.00 0.00 C ATOM 1049 C LEU A 66 1.582 10.980 -0.706 1.00 0.00 C ATOM 1050 O LEU A 66 1.894 10.865 0.476 1.00 0.00 O ATOM 1051 CB LEU A 66 2.678 10.310 -2.834 1.00 0.00 C ATOM 1052 CG LEU A 66 3.304 10.751 -4.158 1.00 0.00 C ATOM 1053 CD1 LEU A 66 2.437 11.838 -4.795 1.00 0.00 C ATOM 1054 CD2 LEU A 66 4.705 11.307 -3.896 1.00 0.00 C ATOM 0 H LEU A 66 4.545 10.773 -1.214 1.00 0.00 H new ATOM 0 HA LEU A 66 2.322 12.338 -2.208 1.00 0.00 H new ATOM 0 HB2 LEU A 66 3.246 9.464 -2.446 1.00 0.00 H new ATOM 0 HB3 LEU A 66 1.667 9.952 -3.030 1.00 0.00 H new ATOM 0 HG LEU A 66 3.370 9.897 -4.832 1.00 0.00 H new ATOM 0 HD11 LEU A 66 2.883 12.153 -5.739 1.00 0.00 H new ATOM 0 HD12 LEU A 66 1.437 11.445 -4.979 1.00 0.00 H new ATOM 0 HD13 LEU A 66 2.372 12.693 -4.122 1.00 0.00 H new ATOM 0 HD21 LEU A 66 5.153 11.622 -4.838 1.00 0.00 H new ATOM 0 HD22 LEU A 66 4.637 12.161 -3.223 1.00 0.00 H new ATOM 0 HD23 LEU A 66 5.324 10.534 -3.440 1.00 0.00 H new ATOM 1066 N ARG A 67 0.352 10.758 -1.149 1.00 0.00 N ATOM 1067 CA ARG A 67 -0.709 10.354 -0.230 1.00 0.00 C ATOM 1068 C ARG A 67 -1.663 9.387 -0.916 1.00 0.00 C ATOM 1069 O ARG A 67 -1.484 9.045 -2.083 1.00 0.00 O ATOM 1070 CB ARG A 67 -1.493 11.573 0.259 1.00 0.00 C ATOM 1071 CG ARG A 67 -1.999 12.371 -0.944 1.00 0.00 C ATOM 1072 CD ARG A 67 -2.993 13.434 -0.473 1.00 0.00 C ATOM 1073 NE ARG A 67 -2.294 14.666 -0.101 1.00 0.00 N ATOM 1074 CZ ARG A 67 -2.879 15.624 0.634 1.00 0.00 C ATOM 1075 NH1 ARG A 67 -4.114 15.499 1.056 1.00 0.00 N ATOM 1076 NH2 ARG A 67 -2.205 16.701 0.934 1.00 0.00 N ATOM 0 H ARG A 67 0.064 10.848 -2.123 1.00 0.00 H new ATOM 0 HA ARG A 67 -0.245 9.862 0.624 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -2.333 11.255 0.877 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -0.858 12.201 0.884 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -1.162 12.844 -1.458 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -2.477 11.704 -1.661 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -3.712 13.643 -1.265 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -3.558 13.058 0.380 1.00 0.00 H new ATOM 0 HE ARG A 67 -1.331 14.800 -0.411 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -4.649 14.661 0.827 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -4.540 16.239 1.614 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -1.244 16.808 0.610 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -2.640 17.436 1.492 1.00 0.00 H new ATOM 1090 N HIS A 68 -2.680 8.947 -0.180 1.00 0.00 N ATOM 1091 CA HIS A 68 -3.659 8.014 -0.735 1.00 0.00 C ATOM 1092 C HIS A 68 -4.351 8.633 -1.946 1.00 0.00 C ATOM 1093 O HIS A 68 -4.955 9.702 -1.858 1.00 0.00 O ATOM 1094 CB HIS A 68 -4.713 7.644 0.320 1.00 0.00 C ATOM 1095 CG HIS A 68 -4.857 6.146 0.402 1.00 0.00 C ATOM 1096 ND1 HIS A 68 -5.958 5.481 -0.116 1.00 0.00 N ATOM 1097 CD2 HIS A 68 -4.050 5.174 0.938 1.00 0.00 C ATOM 1098 CE1 HIS A 68 -5.784 4.167 0.117 1.00 0.00 C ATOM 1099 NE2 HIS A 68 -4.637 3.925 0.757 1.00 0.00 N ATOM 0 H HIS A 68 -2.848 9.216 0.789 1.00 0.00 H new ATOM 0 HA HIS A 68 -3.131 7.111 -1.042 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -4.423 8.043 1.292 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -5.671 8.096 0.063 1.00 0.00 H new ATOM 0 HD1 HIS A 68 -6.754 5.910 -0.588 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -3.103 5.351 1.426 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -6.486 3.401 -0.178 1.00 0.00 H new ATOM 1107 N CYS A 69 -4.242 7.950 -3.082 1.00 0.00 N ATOM 1108 CA CYS A 69 -4.847 8.438 -4.330 1.00 0.00 C ATOM 1109 C CYS A 69 -6.333 8.785 -4.126 1.00 0.00 C ATOM 1110 O CYS A 69 -7.048 8.058 -3.435 1.00 0.00 O ATOM 1111 CB CYS A 69 -4.740 7.383 -5.441 1.00 0.00 C ATOM 1112 SG CYS A 69 -3.043 6.733 -5.580 1.00 0.00 S ATOM 0 H CYS A 69 -3.746 7.063 -3.170 1.00 0.00 H new ATOM 0 HA CYS A 69 -4.300 9.335 -4.621 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -5.429 6.564 -5.235 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -5.042 7.822 -6.392 1.00 0.00 H new