USER MOD reduce.3.24.130724 H: found=0, std=0, add=451, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 443 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 31 THR OG1 : rot 102:sc= 0.979 USER MOD Set 1.2: A 33 CYS SG : rot 176:sc= 0.572 USER MOD Set 1.3: A 35 HIS : no HD1:sc= -0.402 X(o=-2.3,f=-2.1) USER MOD Set 1.4: A 52 CYS SG : rot 60:sc= -1.42 USER MOD Set 1.5: A 55 CYS SG : rot -52:sc= -2 USER MOD Set 2.1: A 18 CYS SG : rot 98:sc= 1.76 USER MOD Set 2.2: A 21 CYS SG : rot -50:sc= -0.532! USER MOD Set 2.3: A 38 CYS SG : rot 91:sc= -0.172 USER MOD Set 2.4: A 41 CYS SG : rot 124:sc= -0.302 USER MOD Single : A 23 GLN : amide:sc= -2.16! C(o=-2.2!,f=-2.8!) USER MOD Single : A 26 GLN : amide:sc= -0.249 K(o=-0.25,f=-3.2!) USER MOD Single : A 27 ASN : amide:sc= -0.229 K(o=-0.23,f=-0.86) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 45 HIS : no HD1:sc= -5.67! C(o=-5.7!,f=-6.5!) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.00385 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 GLN : amide:sc= -4.01! C(o=-4!,f=-3.8!) USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 ASN : amide:sc= 0 X(o=0,f=0.084) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 MET CE :methyl -105:sc= -4.05! (180deg=-8.51!) USER MOD ----------------------------------------------------------------- ATOM 144 N ILE A 14 -1.981 -11.609 4.288 1.00 0.00 N ATOM 145 CA ILE A 14 -2.257 -10.182 4.180 1.00 0.00 C ATOM 146 C ILE A 14 -2.901 -9.649 5.456 1.00 0.00 C ATOM 147 O ILE A 14 -3.805 -10.259 6.027 1.00 0.00 O ATOM 148 CB ILE A 14 -3.181 -9.876 2.986 1.00 0.00 C ATOM 149 CG1 ILE A 14 -2.516 -10.304 1.676 1.00 0.00 C ATOM 150 CG2 ILE A 14 -3.528 -8.395 2.951 1.00 0.00 C ATOM 151 CD1 ILE A 14 -3.479 -10.402 0.514 1.00 0.00 C ATOM 0 HA ILE A 14 -1.299 -9.686 4.024 1.00 0.00 H new ATOM 0 HB ILE A 14 -4.104 -10.443 3.105 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -1.730 -9.591 1.427 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -2.035 -11.271 1.821 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -4.181 -8.194 2.102 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -4.037 -8.119 3.874 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -2.614 -7.809 2.852 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -2.939 -10.710 -0.381 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.251 -11.136 0.742 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.942 -9.430 0.342 1.00 0.00 H new ATOM 163 N PRO A 15 -2.426 -8.481 5.914 1.00 0.00 N ATOM 164 CA PRO A 15 -2.942 -7.838 7.126 1.00 0.00 C ATOM 165 C PRO A 15 -4.357 -7.302 6.940 1.00 0.00 C ATOM 166 O PRO A 15 -4.769 -6.981 5.825 1.00 0.00 O ATOM 167 CB PRO A 15 -1.961 -6.686 7.361 1.00 0.00 C ATOM 168 CG PRO A 15 -1.400 -6.385 6.015 1.00 0.00 C ATOM 169 CD PRO A 15 -1.350 -7.698 5.284 1.00 0.00 C ATOM 0 HA PRO A 15 -3.010 -8.536 7.960 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.465 -5.817 7.783 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -1.177 -6.971 8.062 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -2.024 -5.666 5.484 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -0.406 -5.945 6.096 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.520 -7.569 4.215 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.381 -8.184 5.397 1.00 0.00 H new ATOM 177 N PHE A 16 -5.098 -7.206 8.039 1.00 0.00 N ATOM 178 CA PHE A 16 -6.469 -6.709 7.996 1.00 0.00 C ATOM 179 C PHE A 16 -6.534 -5.256 8.456 1.00 0.00 C ATOM 180 O PHE A 16 -7.291 -4.454 7.909 1.00 0.00 O ATOM 181 CB PHE A 16 -7.375 -7.575 8.874 1.00 0.00 C ATOM 182 CG PHE A 16 -8.610 -6.862 9.347 1.00 0.00 C ATOM 183 CD1 PHE A 16 -9.637 -6.569 8.465 1.00 0.00 C ATOM 184 CD2 PHE A 16 -8.743 -6.486 10.674 1.00 0.00 C ATOM 185 CE1 PHE A 16 -10.774 -5.913 8.898 1.00 0.00 C ATOM 186 CE2 PHE A 16 -9.877 -5.829 11.112 1.00 0.00 C ATOM 187 CZ PHE A 16 -10.895 -5.543 10.223 1.00 0.00 C ATOM 0 H PHE A 16 -4.773 -7.466 8.970 1.00 0.00 H new ATOM 0 HA PHE A 16 -6.817 -6.761 6.964 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -7.669 -8.463 8.314 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -6.809 -7.918 9.740 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -9.548 -6.856 7.428 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -7.951 -6.709 11.374 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -11.568 -5.690 8.200 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -9.967 -5.539 12.148 1.00 0.00 H new ATOM 0 HZ PHE A 16 -11.783 -5.031 10.563 1.00 0.00 H new ATOM 197 N ARG A 17 -5.736 -4.924 9.466 1.00 0.00 N ATOM 198 CA ARG A 17 -5.704 -3.568 10.001 1.00 0.00 C ATOM 199 C ARG A 17 -4.268 -3.072 10.140 1.00 0.00 C ATOM 200 O ARG A 17 -3.322 -3.860 10.115 1.00 0.00 O ATOM 201 CB ARG A 17 -6.407 -3.517 11.359 1.00 0.00 C ATOM 202 CG ARG A 17 -5.561 -4.052 12.503 1.00 0.00 C ATOM 203 CD ARG A 17 -6.044 -3.528 13.846 1.00 0.00 C ATOM 204 NE ARG A 17 -7.120 -4.347 14.398 1.00 0.00 N ATOM 205 CZ ARG A 17 -7.484 -4.319 15.675 1.00 0.00 C ATOM 206 NH1 ARG A 17 -6.860 -3.518 16.528 1.00 0.00 N ATOM 207 NH2 ARG A 17 -8.473 -5.094 16.102 1.00 0.00 N ATOM 0 H ARG A 17 -5.103 -5.576 9.930 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.229 -2.916 9.303 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.686 -2.486 11.576 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.331 -4.092 11.302 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.595 -5.141 12.503 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.520 -3.765 12.352 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.210 -3.505 14.547 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.392 -2.502 13.731 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.619 -4.975 13.768 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.099 -2.922 16.204 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.141 -3.498 17.508 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.955 -5.712 15.449 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.751 -5.071 17.083 1.00 0.00 H new ATOM 221 N CYS A 18 -4.112 -1.760 10.284 1.00 0.00 N ATOM 222 CA CYS A 18 -2.792 -1.158 10.426 1.00 0.00 C ATOM 223 C CYS A 18 -2.087 -1.679 11.675 1.00 0.00 C ATOM 224 O CYS A 18 -2.723 -2.219 12.580 1.00 0.00 O ATOM 225 CB CYS A 18 -2.909 0.366 10.492 1.00 0.00 C ATOM 226 SG CYS A 18 -1.316 1.226 10.701 1.00 0.00 S ATOM 0 H CYS A 18 -4.884 -1.094 10.305 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.199 -1.434 9.554 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.385 0.723 9.579 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.566 0.634 11.320 1.00 0.00 H new ATOM 0 HG CYS A 18 -0.892 1.641 9.544 1.00 0.00 H new ATOM 231 N PHE A 19 -0.769 -1.514 11.716 1.00 0.00 N ATOM 232 CA PHE A 19 0.023 -1.969 12.852 1.00 0.00 C ATOM 233 C PHE A 19 0.587 -0.784 13.631 1.00 0.00 C ATOM 234 O PHE A 19 0.805 -0.869 14.840 1.00 0.00 O ATOM 235 CB PHE A 19 1.164 -2.871 12.378 1.00 0.00 C ATOM 236 CG PHE A 19 1.688 -2.509 11.017 1.00 0.00 C ATOM 237 CD1 PHE A 19 1.018 -2.912 9.873 1.00 0.00 C ATOM 238 CD2 PHE A 19 2.850 -1.767 10.883 1.00 0.00 C ATOM 239 CE1 PHE A 19 1.497 -2.581 8.619 1.00 0.00 C ATOM 240 CE2 PHE A 19 3.333 -1.432 9.632 1.00 0.00 C ATOM 241 CZ PHE A 19 2.657 -1.841 8.499 1.00 0.00 C ATOM 0 H PHE A 19 -0.227 -1.069 10.975 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.630 -2.539 13.513 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.980 -2.820 13.098 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.817 -3.904 12.362 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.111 -3.491 9.962 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.384 -1.447 11.765 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.965 -2.900 7.735 1.00 0.00 H new ATOM 0 HE2 PHE A 19 4.239 -0.851 9.540 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.035 -1.583 7.521 1.00 0.00 H new ATOM 251 N ILE A 20 0.821 0.320 12.929 1.00 0.00 N ATOM 252 CA ILE A 20 1.359 1.522 13.554 1.00 0.00 C ATOM 253 C ILE A 20 0.357 2.130 14.529 1.00 0.00 C ATOM 254 O ILE A 20 0.734 2.653 15.579 1.00 0.00 O ATOM 255 CB ILE A 20 1.741 2.580 12.502 1.00 0.00 C ATOM 256 CG1 ILE A 20 2.831 2.038 11.574 1.00 0.00 C ATOM 257 CG2 ILE A 20 2.206 3.859 13.182 1.00 0.00 C ATOM 258 CD1 ILE A 20 2.956 2.805 10.277 1.00 0.00 C ATOM 0 H ILE A 20 0.647 0.407 11.928 1.00 0.00 H new ATOM 0 HA ILE A 20 2.255 1.221 14.098 1.00 0.00 H new ATOM 0 HB ILE A 20 0.860 2.809 11.903 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.788 2.064 12.096 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.619 0.993 11.350 1.00 0.00 H new ATOM 0 HG21 ILE A 20 2.472 4.597 12.426 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.403 4.252 13.806 1.00 0.00 H new ATOM 0 HG23 ILE A 20 3.076 3.645 13.803 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.747 2.366 9.669 1.00 0.00 H new ATOM 0 HD12 ILE A 20 2.012 2.757 9.734 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.199 3.846 10.492 1.00 0.00 H new ATOM 270 N CYS A 21 -0.922 2.057 14.177 1.00 0.00 N ATOM 271 CA CYS A 21 -1.980 2.599 15.020 1.00 0.00 C ATOM 272 C CYS A 21 -2.918 1.493 15.495 1.00 0.00 C ATOM 273 O CYS A 21 -3.714 1.690 16.413 1.00 0.00 O ATOM 274 CB CYS A 21 -2.774 3.664 14.260 1.00 0.00 C ATOM 275 SG CYS A 21 -3.398 3.110 12.640 1.00 0.00 S ATOM 0 H CYS A 21 -1.251 1.627 13.312 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.514 3.057 15.893 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.618 3.980 14.874 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.141 4.539 14.114 1.00 0.00 H new ATOM 0 HG CYS A 21 -2.427 2.577 11.960 1.00 0.00 H new ATOM 280 N ARG A 22 -2.818 0.328 14.861 1.00 0.00 N ATOM 281 CA ARG A 22 -3.657 -0.810 15.217 1.00 0.00 C ATOM 282 C ARG A 22 -5.127 -0.509 14.939 1.00 0.00 C ATOM 283 O ARG A 22 -6.013 -0.991 15.644 1.00 0.00 O ATOM 284 CB ARG A 22 -3.470 -1.167 16.693 1.00 0.00 C ATOM 285 CG ARG A 22 -2.035 -1.508 17.060 1.00 0.00 C ATOM 286 CD ARG A 22 -1.619 -2.854 16.488 1.00 0.00 C ATOM 287 NE ARG A 22 -0.477 -3.422 17.200 1.00 0.00 N ATOM 288 CZ ARG A 22 0.140 -4.538 16.828 1.00 0.00 C ATOM 289 NH1 ARG A 22 -0.272 -5.201 15.756 1.00 0.00 N ATOM 290 NH2 ARG A 22 1.172 -4.992 17.527 1.00 0.00 N ATOM 0 H ARG A 22 -2.164 0.148 14.099 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.354 -1.659 14.603 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -3.804 -0.329 17.306 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -4.110 -2.015 16.937 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.368 -0.731 16.686 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.930 -1.524 18.145 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.460 -3.546 16.541 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.368 -2.738 15.434 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.135 -2.935 18.028 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.064 -4.854 15.215 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.203 -6.058 15.472 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.493 -4.484 18.351 1.00 0.00 H new ATOM 0 HH22 ARG A 22 1.645 -5.849 17.240 1.00 0.00 H new ATOM 304 N GLN A 23 -5.377 0.289 13.906 1.00 0.00 N ATOM 305 CA GLN A 23 -6.739 0.654 13.535 1.00 0.00 C ATOM 306 C GLN A 23 -7.058 0.198 12.115 1.00 0.00 C ATOM 307 O GLN A 23 -6.192 -0.321 11.410 1.00 0.00 O ATOM 308 CB GLN A 23 -6.935 2.166 13.653 1.00 0.00 C ATOM 309 CG GLN A 23 -5.975 2.829 14.628 1.00 0.00 C ATOM 310 CD GLN A 23 -6.424 2.698 16.070 1.00 0.00 C ATOM 311 OE1 GLN A 23 -7.489 2.148 16.353 1.00 0.00 O ATOM 312 NE2 GLN A 23 -5.612 3.203 16.991 1.00 0.00 N ATOM 0 H GLN A 23 -4.655 0.695 13.311 1.00 0.00 H new ATOM 0 HA GLN A 23 -7.421 0.152 14.220 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -6.810 2.618 12.669 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -7.958 2.368 13.969 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -4.986 2.384 14.518 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -5.879 3.885 14.376 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -4.739 3.650 16.711 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -5.861 3.144 17.978 1.00 0.00 H new ATOM 321 N ALA A 24 -8.305 0.394 11.702 1.00 0.00 N ATOM 322 CA ALA A 24 -8.738 0.004 10.365 1.00 0.00 C ATOM 323 C ALA A 24 -7.896 0.690 9.294 1.00 0.00 C ATOM 324 O ALA A 24 -7.763 1.914 9.285 1.00 0.00 O ATOM 325 CB ALA A 24 -10.211 0.330 10.171 1.00 0.00 C ATOM 0 H ALA A 24 -9.034 0.821 12.274 1.00 0.00 H new ATOM 0 HA ALA A 24 -8.600 -1.073 10.264 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -10.520 0.034 9.169 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.804 -0.211 10.909 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -10.366 1.402 10.296 1.00 0.00 H new ATOM 331 N PHE A 25 -7.330 -0.105 8.393 1.00 0.00 N ATOM 332 CA PHE A 25 -6.499 0.426 7.319 1.00 0.00 C ATOM 333 C PHE A 25 -7.192 1.593 6.623 1.00 0.00 C ATOM 334 O PHE A 25 -8.186 1.409 5.920 1.00 0.00 O ATOM 335 CB PHE A 25 -6.180 -0.672 6.302 1.00 0.00 C ATOM 336 CG PHE A 25 -4.923 -1.432 6.615 1.00 0.00 C ATOM 337 CD1 PHE A 25 -3.753 -0.761 6.931 1.00 0.00 C ATOM 338 CD2 PHE A 25 -4.911 -2.818 6.592 1.00 0.00 C ATOM 339 CE1 PHE A 25 -2.594 -1.457 7.220 1.00 0.00 C ATOM 340 CE2 PHE A 25 -3.756 -3.519 6.881 1.00 0.00 C ATOM 341 CZ PHE A 25 -2.596 -2.838 7.194 1.00 0.00 C ATOM 0 H PHE A 25 -7.432 -1.120 8.385 1.00 0.00 H new ATOM 0 HA PHE A 25 -5.569 0.787 7.757 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -7.016 -1.370 6.259 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -6.087 -0.224 5.313 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -3.746 0.319 6.952 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -5.815 -3.356 6.345 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.689 -0.922 7.466 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -3.760 -4.599 6.862 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.692 -3.384 7.418 1.00 0.00 H new ATOM 351 N GLN A 26 -6.661 2.795 6.824 1.00 0.00 N ATOM 352 CA GLN A 26 -7.229 3.993 6.217 1.00 0.00 C ATOM 353 C GLN A 26 -6.318 4.530 5.118 1.00 0.00 C ATOM 354 O GLN A 26 -5.306 5.171 5.396 1.00 0.00 O ATOM 355 CB GLN A 26 -7.456 5.069 7.279 1.00 0.00 C ATOM 356 CG GLN A 26 -8.717 4.856 8.102 1.00 0.00 C ATOM 357 CD GLN A 26 -9.969 5.312 7.380 1.00 0.00 C ATOM 358 OE1 GLN A 26 -10.221 4.917 6.241 1.00 0.00 O ATOM 359 NE2 GLN A 26 -10.763 6.147 8.040 1.00 0.00 N ATOM 0 H GLN A 26 -5.838 2.965 7.403 1.00 0.00 H new ATOM 0 HA GLN A 26 -8.187 3.725 5.771 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -6.596 5.095 7.948 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -7.510 6.043 6.792 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.810 3.799 8.350 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -8.628 5.398 9.044 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -10.515 6.449 8.982 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -11.621 6.487 7.605 1.00 0.00 H new ATOM 368 N ASN A 27 -6.685 4.263 3.869 1.00 0.00 N ATOM 369 CA ASN A 27 -5.900 4.720 2.728 1.00 0.00 C ATOM 370 C ASN A 27 -4.496 4.123 2.760 1.00 0.00 C ATOM 371 O ASN A 27 -3.492 4.831 2.678 1.00 0.00 O ATOM 372 CB ASN A 27 -5.817 6.247 2.717 1.00 0.00 C ATOM 373 CG ASN A 27 -7.136 6.900 3.083 1.00 0.00 C ATOM 374 OD1 ASN A 27 -8.207 6.344 2.835 1.00 0.00 O ATOM 375 ND2 ASN A 27 -7.065 8.087 3.675 1.00 0.00 N ATOM 0 H ASN A 27 -7.520 3.733 3.621 1.00 0.00 H new ATOM 0 HA ASN A 27 -6.398 4.384 1.819 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.047 6.571 3.417 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.510 6.584 1.727 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -7.920 8.575 3.943 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.156 8.510 3.861 1.00 0.00 H new ATOM 382 N PRO A 28 -4.422 2.790 2.881 1.00 0.00 N ATOM 383 CA PRO A 28 -3.147 2.068 2.926 1.00 0.00 C ATOM 384 C PRO A 28 -2.425 2.084 1.583 1.00 0.00 C ATOM 385 O PRO A 28 -3.056 2.046 0.527 1.00 0.00 O ATOM 386 CB PRO A 28 -3.560 0.641 3.294 1.00 0.00 C ATOM 387 CG PRO A 28 -4.967 0.519 2.821 1.00 0.00 C ATOM 388 CD PRO A 28 -5.578 1.883 2.984 1.00 0.00 C ATOM 0 HA PRO A 28 -2.448 2.519 3.630 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -2.915 -0.094 2.812 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -3.488 0.473 4.369 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -5.002 0.197 1.780 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.511 -0.225 3.403 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -6.318 2.087 2.210 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.084 1.984 3.944 1.00 0.00 H new ATOM 396 N VAL A 29 -1.098 2.139 1.630 1.00 0.00 N ATOM 397 CA VAL A 29 -0.289 2.158 0.417 1.00 0.00 C ATOM 398 C VAL A 29 0.750 1.043 0.432 1.00 0.00 C ATOM 399 O VAL A 29 1.334 0.737 1.472 1.00 0.00 O ATOM 400 CB VAL A 29 0.427 3.511 0.241 1.00 0.00 C ATOM 401 CG1 VAL A 29 -0.581 4.617 -0.034 1.00 0.00 C ATOM 402 CG2 VAL A 29 1.264 3.834 1.469 1.00 0.00 C ATOM 0 H VAL A 29 -0.560 2.171 2.496 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.970 2.004 -0.420 1.00 0.00 H new ATOM 0 HB VAL A 29 1.095 3.440 -0.617 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -0.057 5.565 -0.155 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.133 4.388 -0.946 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -1.277 4.691 0.802 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.763 4.793 1.328 1.00 0.00 H new ATOM 0 HG22 VAL A 29 0.619 3.887 2.346 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.012 3.054 1.615 1.00 0.00 H new ATOM 412 N VAL A 30 0.978 0.439 -0.730 1.00 0.00 N ATOM 413 CA VAL A 30 1.949 -0.642 -0.852 1.00 0.00 C ATOM 414 C VAL A 30 3.344 -0.098 -1.137 1.00 0.00 C ATOM 415 O VAL A 30 3.520 0.780 -1.983 1.00 0.00 O ATOM 416 CB VAL A 30 1.556 -1.626 -1.970 1.00 0.00 C ATOM 417 CG1 VAL A 30 1.727 -0.980 -3.336 1.00 0.00 C ATOM 418 CG2 VAL A 30 2.377 -2.903 -1.868 1.00 0.00 C ATOM 0 H VAL A 30 0.504 0.680 -1.600 1.00 0.00 H new ATOM 0 HA VAL A 30 1.956 -1.170 0.101 1.00 0.00 H new ATOM 0 HB VAL A 30 0.505 -1.886 -1.848 1.00 0.00 H new ATOM 0 HG11 VAL A 30 1.444 -1.691 -4.113 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.091 -0.097 -3.403 1.00 0.00 H new ATOM 0 HG13 VAL A 30 2.768 -0.688 -3.473 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.086 -3.587 -2.665 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.436 -2.663 -1.963 1.00 0.00 H new ATOM 0 HG23 VAL A 30 2.197 -3.375 -0.902 1.00 0.00 H new ATOM 428 N THR A 31 4.336 -0.625 -0.425 1.00 0.00 N ATOM 429 CA THR A 31 5.716 -0.192 -0.600 1.00 0.00 C ATOM 430 C THR A 31 6.553 -1.278 -1.268 1.00 0.00 C ATOM 431 O THR A 31 6.058 -2.367 -1.557 1.00 0.00 O ATOM 432 CB THR A 31 6.363 0.183 0.747 1.00 0.00 C ATOM 433 OG1 THR A 31 6.052 -0.808 1.732 1.00 0.00 O ATOM 434 CG2 THR A 31 5.878 1.545 1.220 1.00 0.00 C ATOM 0 H THR A 31 4.208 -1.353 0.278 1.00 0.00 H new ATOM 0 HA THR A 31 5.691 0.690 -1.241 1.00 0.00 H new ATOM 0 HB THR A 31 7.443 0.229 0.606 1.00 0.00 H new ATOM 0 HG1 THR A 31 6.824 -1.398 1.857 1.00 0.00 H new ATOM 0 HG21 THR A 31 6.348 1.788 2.173 1.00 0.00 H new ATOM 0 HG22 THR A 31 6.142 2.302 0.481 1.00 0.00 H new ATOM 0 HG23 THR A 31 4.795 1.522 1.345 1.00 0.00 H new ATOM 442 N LYS A 32 7.823 -0.974 -1.510 1.00 0.00 N ATOM 443 CA LYS A 32 8.730 -1.925 -2.142 1.00 0.00 C ATOM 444 C LYS A 32 8.913 -3.164 -1.271 1.00 0.00 C ATOM 445 O LYS A 32 9.187 -4.254 -1.774 1.00 0.00 O ATOM 446 CB LYS A 32 10.087 -1.269 -2.405 1.00 0.00 C ATOM 447 CG LYS A 32 10.100 -0.367 -3.627 1.00 0.00 C ATOM 448 CD LYS A 32 11.322 0.536 -3.642 1.00 0.00 C ATOM 449 CE LYS A 32 11.472 1.250 -4.977 1.00 0.00 C ATOM 450 NZ LYS A 32 12.296 0.464 -5.937 1.00 0.00 N ATOM 0 H LYS A 32 8.248 -0.076 -1.278 1.00 0.00 H new ATOM 0 HA LYS A 32 8.291 -2.232 -3.091 1.00 0.00 H new ATOM 0 HB2 LYS A 32 10.375 -0.686 -1.530 1.00 0.00 H new ATOM 0 HB3 LYS A 32 10.839 -2.048 -2.531 1.00 0.00 H new ATOM 0 HG2 LYS A 32 10.086 -0.977 -4.530 1.00 0.00 H new ATOM 0 HG3 LYS A 32 9.196 0.242 -3.640 1.00 0.00 H new ATOM 0 HD2 LYS A 32 11.242 1.272 -2.842 1.00 0.00 H new ATOM 0 HD3 LYS A 32 12.215 -0.056 -3.442 1.00 0.00 H new ATOM 0 HE2 LYS A 32 10.486 1.429 -5.406 1.00 0.00 H new ATOM 0 HE3 LYS A 32 11.932 2.225 -4.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 12.375 0.984 -6.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 13.245 0.315 -5.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 11.844 -0.457 -6.109 1.00 0.00 H new ATOM 464 N CYS A 33 8.759 -2.990 0.037 1.00 0.00 N ATOM 465 CA CYS A 33 8.906 -4.093 0.979 1.00 0.00 C ATOM 466 C CYS A 33 7.624 -4.917 1.056 1.00 0.00 C ATOM 467 O CYS A 33 7.457 -5.742 1.954 1.00 0.00 O ATOM 468 CB CYS A 33 9.269 -3.562 2.367 1.00 0.00 C ATOM 469 SG CYS A 33 8.223 -2.181 2.931 1.00 0.00 S ATOM 0 H CYS A 33 8.532 -2.094 0.469 1.00 0.00 H new ATOM 0 HA CYS A 33 9.710 -4.737 0.623 1.00 0.00 H new ATOM 0 HB2 CYS A 33 9.195 -4.377 3.087 1.00 0.00 H new ATOM 0 HB3 CYS A 33 10.309 -3.236 2.359 1.00 0.00 H new ATOM 0 HG CYS A 33 8.546 -1.861 4.149 1.00 0.00 H new ATOM 474 N ARG A 34 6.721 -4.687 0.108 1.00 0.00 N ATOM 475 CA ARG A 34 5.454 -5.406 0.069 1.00 0.00 C ATOM 476 C ARG A 34 4.689 -5.231 1.378 1.00 0.00 C ATOM 477 O ARG A 34 4.148 -6.192 1.926 1.00 0.00 O ATOM 478 CB ARG A 34 5.695 -6.893 -0.198 1.00 0.00 C ATOM 479 CG ARG A 34 6.191 -7.186 -1.605 1.00 0.00 C ATOM 480 CD ARG A 34 5.120 -6.896 -2.645 1.00 0.00 C ATOM 481 NE ARG A 34 5.608 -7.104 -4.006 1.00 0.00 N ATOM 482 CZ ARG A 34 5.070 -6.528 -5.075 1.00 0.00 C ATOM 483 NH1 ARG A 34 4.033 -5.712 -4.942 1.00 0.00 N ATOM 484 NH2 ARG A 34 5.570 -6.766 -6.281 1.00 0.00 N ATOM 0 H ARG A 34 6.844 -4.008 -0.643 1.00 0.00 H new ATOM 0 HA ARG A 34 4.854 -4.991 -0.741 1.00 0.00 H new ATOM 0 HB2 ARG A 34 6.423 -7.269 0.521 1.00 0.00 H new ATOM 0 HB3 ARG A 34 4.767 -7.439 -0.028 1.00 0.00 H new ATOM 0 HG2 ARG A 34 7.075 -6.583 -1.813 1.00 0.00 H new ATOM 0 HG3 ARG A 34 6.494 -8.231 -1.675 1.00 0.00 H new ATOM 0 HD2 ARG A 34 4.258 -7.539 -2.467 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.778 -5.867 -2.536 1.00 0.00 H new ATOM 0 HE ARG A 34 6.405 -7.725 -4.143 1.00 0.00 H new ATOM 0 HH11 ARG A 34 3.646 -5.525 -4.017 1.00 0.00 H new ATOM 0 HH12 ARG A 34 3.622 -5.271 -5.765 1.00 0.00 H new ATOM 0 HH21 ARG A 34 6.368 -7.392 -6.388 1.00 0.00 H new ATOM 0 HH22 ARG A 34 5.156 -6.323 -7.101 1.00 0.00 H new ATOM 498 N HIS A 35 4.649 -3.998 1.873 1.00 0.00 N ATOM 499 CA HIS A 35 3.950 -3.697 3.118 1.00 0.00 C ATOM 500 C HIS A 35 2.909 -2.602 2.905 1.00 0.00 C ATOM 501 O HIS A 35 2.962 -1.864 1.921 1.00 0.00 O ATOM 502 CB HIS A 35 4.946 -3.268 4.196 1.00 0.00 C ATOM 503 CG HIS A 35 5.728 -4.407 4.776 1.00 0.00 C ATOM 504 ND1 HIS A 35 6.789 -4.228 5.638 1.00 0.00 N ATOM 505 CD2 HIS A 35 5.597 -5.744 4.614 1.00 0.00 C ATOM 506 CE1 HIS A 35 7.278 -5.407 5.980 1.00 0.00 C ATOM 507 NE2 HIS A 35 6.572 -6.343 5.372 1.00 0.00 N ATOM 0 H HIS A 35 5.092 -3.192 1.432 1.00 0.00 H new ATOM 0 HA HIS A 35 3.438 -4.601 3.447 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.639 -2.542 3.771 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.407 -2.763 4.997 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.862 -6.246 4.002 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.113 -5.576 6.644 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.726 -7.348 5.453 1.00 0.00 H new ATOM 515 N TYR A 36 1.964 -2.503 3.833 1.00 0.00 N ATOM 516 CA TYR A 36 0.909 -1.501 3.745 1.00 0.00 C ATOM 517 C TYR A 36 0.864 -0.645 5.008 1.00 0.00 C ATOM 518 O TYR A 36 1.091 -1.136 6.114 1.00 0.00 O ATOM 519 CB TYR A 36 -0.447 -2.174 3.525 1.00 0.00 C ATOM 520 CG TYR A 36 -0.384 -3.379 2.613 1.00 0.00 C ATOM 521 CD1 TYR A 36 -0.234 -3.228 1.240 1.00 0.00 C ATOM 522 CD2 TYR A 36 -0.474 -4.667 3.125 1.00 0.00 C ATOM 523 CE1 TYR A 36 -0.177 -4.325 0.403 1.00 0.00 C ATOM 524 CE2 TYR A 36 -0.415 -5.771 2.295 1.00 0.00 C ATOM 525 CZ TYR A 36 -0.267 -5.595 0.935 1.00 0.00 C ATOM 526 OH TYR A 36 -0.210 -6.691 0.106 1.00 0.00 O ATOM 0 H TYR A 36 1.907 -3.104 4.655 1.00 0.00 H new ATOM 0 HA TYR A 36 1.128 -0.854 2.896 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.852 -2.480 4.490 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -1.141 -1.446 3.104 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -0.161 -2.236 0.820 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -0.592 -4.808 4.189 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -0.063 -4.190 -0.662 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -0.484 -6.766 2.709 1.00 0.00 H new ATOM 0 HH TYR A 36 -0.287 -7.509 0.640 1.00 0.00 H new ATOM 536 N PHE A 37 0.571 0.640 4.833 1.00 0.00 N ATOM 537 CA PHE A 37 0.497 1.566 5.957 1.00 0.00 C ATOM 538 C PHE A 37 -0.477 2.703 5.662 1.00 0.00 C ATOM 539 O PHE A 37 -0.575 3.173 4.528 1.00 0.00 O ATOM 540 CB PHE A 37 1.883 2.135 6.269 1.00 0.00 C ATOM 541 CG PHE A 37 3.002 1.172 5.995 1.00 0.00 C ATOM 542 CD1 PHE A 37 3.282 0.764 4.700 1.00 0.00 C ATOM 543 CD2 PHE A 37 3.774 0.673 7.032 1.00 0.00 C ATOM 544 CE1 PHE A 37 4.311 -0.122 4.445 1.00 0.00 C ATOM 545 CE2 PHE A 37 4.805 -0.213 6.782 1.00 0.00 C ATOM 546 CZ PHE A 37 5.073 -0.612 5.487 1.00 0.00 C ATOM 0 H PHE A 37 0.381 1.063 3.924 1.00 0.00 H new ATOM 0 HA PHE A 37 0.134 1.016 6.825 1.00 0.00 H new ATOM 0 HB2 PHE A 37 2.038 3.037 5.678 1.00 0.00 H new ATOM 0 HB3 PHE A 37 1.918 2.431 7.317 1.00 0.00 H new ATOM 0 HD1 PHE A 37 2.689 1.143 3.881 1.00 0.00 H new ATOM 0 HD2 PHE A 37 3.568 0.980 8.047 1.00 0.00 H new ATOM 0 HE1 PHE A 37 4.519 -0.431 3.431 1.00 0.00 H new ATOM 0 HE2 PHE A 37 5.401 -0.593 7.599 1.00 0.00 H new ATOM 0 HZ PHE A 37 5.877 -1.306 5.290 1.00 0.00 H new ATOM 556 N CYS A 38 -1.197 3.139 6.690 1.00 0.00 N ATOM 557 CA CYS A 38 -2.165 4.220 6.543 1.00 0.00 C ATOM 558 C CYS A 38 -1.528 5.432 5.870 1.00 0.00 C ATOM 559 O CYS A 38 -0.464 5.894 6.280 1.00 0.00 O ATOM 560 CB CYS A 38 -2.728 4.617 7.908 1.00 0.00 C ATOM 561 SG CYS A 38 -3.337 3.215 8.899 1.00 0.00 S ATOM 0 H CYS A 38 -1.129 2.760 7.635 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.979 3.863 5.912 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.953 5.136 8.471 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.544 5.325 7.761 1.00 0.00 H new ATOM 0 HG CYS A 38 -2.375 2.761 9.646 1.00 0.00 H new ATOM 566 N GLU A 39 -2.188 5.943 4.835 1.00 0.00 N ATOM 567 CA GLU A 39 -1.686 7.101 4.106 1.00 0.00 C ATOM 568 C GLU A 39 -1.070 8.120 5.061 1.00 0.00 C ATOM 569 O GLU A 39 -0.092 8.789 4.725 1.00 0.00 O ATOM 570 CB GLU A 39 -2.814 7.755 3.305 1.00 0.00 C ATOM 571 CG GLU A 39 -2.372 8.976 2.516 1.00 0.00 C ATOM 572 CD GLU A 39 -3.507 9.948 2.259 1.00 0.00 C ATOM 573 OE1 GLU A 39 -4.009 10.544 3.235 1.00 0.00 O ATOM 574 OE2 GLU A 39 -3.894 10.112 1.083 1.00 0.00 O ATOM 0 H GLU A 39 -3.071 5.573 4.483 1.00 0.00 H new ATOM 0 HA GLU A 39 -0.913 6.758 3.419 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -3.233 7.020 2.617 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -3.613 8.044 3.988 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -1.577 9.487 3.060 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -1.951 8.655 1.563 1.00 0.00 H new ATOM 581 N SER A 40 -1.648 8.232 6.252 1.00 0.00 N ATOM 582 CA SER A 40 -1.159 9.171 7.254 1.00 0.00 C ATOM 583 C SER A 40 0.065 8.610 7.973 1.00 0.00 C ATOM 584 O SER A 40 1.058 9.310 8.170 1.00 0.00 O ATOM 585 CB SER A 40 -2.260 9.487 8.268 1.00 0.00 C ATOM 586 OG SER A 40 -1.839 10.483 9.185 1.00 0.00 O ATOM 0 H SER A 40 -2.456 7.684 6.547 1.00 0.00 H new ATOM 0 HA SER A 40 -0.870 10.090 6.744 1.00 0.00 H new ATOM 0 HB2 SER A 40 -3.154 9.825 7.745 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.531 8.581 8.810 1.00 0.00 H new ATOM 0 HG SER A 40 -2.561 10.668 9.821 1.00 0.00 H new ATOM 592 N CYS A 41 -0.015 7.342 8.362 1.00 0.00 N ATOM 593 CA CYS A 41 1.084 6.685 9.060 1.00 0.00 C ATOM 594 C CYS A 41 2.342 6.669 8.197 1.00 0.00 C ATOM 595 O CYS A 41 3.437 6.968 8.673 1.00 0.00 O ATOM 596 CB CYS A 41 0.693 5.256 9.438 1.00 0.00 C ATOM 597 SG CYS A 41 -0.439 5.147 10.862 1.00 0.00 S ATOM 0 H CYS A 41 -0.830 6.749 8.206 1.00 0.00 H new ATOM 0 HA CYS A 41 1.295 7.249 9.969 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.224 4.779 8.577 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.597 4.690 9.662 1.00 0.00 H new ATOM 0 HG CYS A 41 -1.511 4.498 10.516 1.00 0.00 H new ATOM 602 N ALA A 42 2.178 6.317 6.926 1.00 0.00 N ATOM 603 CA ALA A 42 3.299 6.263 5.997 1.00 0.00 C ATOM 604 C ALA A 42 3.997 7.616 5.900 1.00 0.00 C ATOM 605 O ALA A 42 5.215 7.710 6.058 1.00 0.00 O ATOM 606 CB ALA A 42 2.825 5.811 4.623 1.00 0.00 C ATOM 0 H ALA A 42 1.279 6.065 6.516 1.00 0.00 H new ATOM 0 HA ALA A 42 4.019 5.538 6.377 1.00 0.00 H new ATOM 0 HB1 ALA A 42 3.673 5.775 3.939 1.00 0.00 H new ATOM 0 HB2 ALA A 42 2.379 4.819 4.700 1.00 0.00 H new ATOM 0 HB3 ALA A 42 2.083 6.514 4.245 1.00 0.00 H new ATOM 612 N LEU A 43 3.219 8.660 5.637 1.00 0.00 N ATOM 613 CA LEU A 43 3.762 10.008 5.518 1.00 0.00 C ATOM 614 C LEU A 43 4.313 10.493 6.855 1.00 0.00 C ATOM 615 O LEU A 43 5.488 10.841 6.963 1.00 0.00 O ATOM 616 CB LEU A 43 2.684 10.971 5.018 1.00 0.00 C ATOM 617 CG LEU A 43 2.031 10.613 3.683 1.00 0.00 C ATOM 618 CD1 LEU A 43 0.821 11.498 3.425 1.00 0.00 C ATOM 619 CD2 LEU A 43 3.036 10.736 2.547 1.00 0.00 C ATOM 0 H LEU A 43 2.210 8.599 5.502 1.00 0.00 H new ATOM 0 HA LEU A 43 4.579 9.982 4.797 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.903 11.036 5.776 1.00 0.00 H new ATOM 0 HB3 LEU A 43 3.125 11.964 4.929 1.00 0.00 H new ATOM 0 HG LEU A 43 1.694 9.578 3.732 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.370 11.228 2.470 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.092 11.359 4.223 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.133 12.542 3.397 1.00 0.00 H new ATOM 0 HD21 LEU A 43 2.553 10.477 1.605 1.00 0.00 H new ATOM 0 HD22 LEU A 43 3.405 11.761 2.497 1.00 0.00 H new ATOM 0 HD23 LEU A 43 3.871 10.058 2.725 1.00 0.00 H new ATOM 631 N GLU A 44 3.455 10.512 7.871 1.00 0.00 N ATOM 632 CA GLU A 44 3.858 10.953 9.201 1.00 0.00 C ATOM 633 C GLU A 44 5.157 10.277 9.629 1.00 0.00 C ATOM 634 O GLU A 44 6.122 10.943 10.006 1.00 0.00 O ATOM 635 CB GLU A 44 2.754 10.653 10.218 1.00 0.00 C ATOM 636 CG GLU A 44 3.134 10.999 11.648 1.00 0.00 C ATOM 637 CD GLU A 44 1.927 11.301 12.515 1.00 0.00 C ATOM 638 OE1 GLU A 44 1.008 10.457 12.567 1.00 0.00 O ATOM 639 OE2 GLU A 44 1.901 12.382 13.140 1.00 0.00 O ATOM 0 H GLU A 44 2.478 10.228 7.798 1.00 0.00 H new ATOM 0 HA GLU A 44 4.025 12.029 9.164 1.00 0.00 H new ATOM 0 HB2 GLU A 44 1.858 11.210 9.944 1.00 0.00 H new ATOM 0 HB3 GLU A 44 2.500 9.594 10.164 1.00 0.00 H new ATOM 0 HG2 GLU A 44 3.691 10.169 12.083 1.00 0.00 H new ATOM 0 HG3 GLU A 44 3.799 11.862 11.645 1.00 0.00 H new ATOM 646 N HIS A 45 5.174 8.949 9.569 1.00 0.00 N ATOM 647 CA HIS A 45 6.354 8.181 9.950 1.00 0.00 C ATOM 648 C HIS A 45 7.542 8.532 9.058 1.00 0.00 C ATOM 649 O HIS A 45 8.673 8.643 9.530 1.00 0.00 O ATOM 650 CB HIS A 45 6.063 6.683 9.865 1.00 0.00 C ATOM 651 CG HIS A 45 6.911 5.855 10.781 1.00 0.00 C ATOM 652 ND1 HIS A 45 7.002 6.088 12.137 1.00 0.00 N ATOM 653 CD2 HIS A 45 7.707 4.790 10.529 1.00 0.00 C ATOM 654 CE1 HIS A 45 7.819 5.203 12.679 1.00 0.00 C ATOM 655 NE2 HIS A 45 8.260 4.403 11.725 1.00 0.00 N ATOM 0 H HIS A 45 4.384 8.383 9.260 1.00 0.00 H new ATOM 0 HA HIS A 45 6.607 8.436 10.979 1.00 0.00 H new ATOM 0 HB2 HIS A 45 5.013 6.511 10.101 1.00 0.00 H new ATOM 0 HB3 HIS A 45 6.218 6.349 8.839 1.00 0.00 H new ATOM 0 HD2 HIS A 45 7.876 4.330 9.567 1.00 0.00 H new ATOM 0 HE1 HIS A 45 8.082 5.144 13.725 1.00 0.00 H new ATOM 0 HE2 HIS A 45 8.906 3.625 11.855 1.00 0.00 H new ATOM 663 N PHE A 46 7.276 8.705 7.768 1.00 0.00 N ATOM 664 CA PHE A 46 8.323 9.042 6.810 1.00 0.00 C ATOM 665 C PHE A 46 9.055 10.313 7.230 1.00 0.00 C ATOM 666 O PHE A 46 10.277 10.405 7.112 1.00 0.00 O ATOM 667 CB PHE A 46 7.726 9.221 5.413 1.00 0.00 C ATOM 668 CG PHE A 46 8.668 9.866 4.437 1.00 0.00 C ATOM 669 CD1 PHE A 46 9.877 9.267 4.121 1.00 0.00 C ATOM 670 CD2 PHE A 46 8.345 11.072 3.836 1.00 0.00 C ATOM 671 CE1 PHE A 46 10.746 9.858 3.224 1.00 0.00 C ATOM 672 CE2 PHE A 46 9.210 11.668 2.937 1.00 0.00 C ATOM 673 CZ PHE A 46 10.413 11.061 2.632 1.00 0.00 C ATOM 0 H PHE A 46 6.345 8.618 7.361 1.00 0.00 H new ATOM 0 HA PHE A 46 9.040 8.221 6.788 1.00 0.00 H new ATOM 0 HB2 PHE A 46 7.426 8.247 5.027 1.00 0.00 H new ATOM 0 HB3 PHE A 46 6.822 9.826 5.487 1.00 0.00 H new ATOM 0 HD1 PHE A 46 10.143 8.327 4.581 1.00 0.00 H new ATOM 0 HD2 PHE A 46 7.407 11.552 4.072 1.00 0.00 H new ATOM 0 HE1 PHE A 46 11.685 9.380 2.986 1.00 0.00 H new ATOM 0 HE2 PHE A 46 8.946 12.607 2.474 1.00 0.00 H new ATOM 0 HZ PHE A 46 11.092 11.526 1.932 1.00 0.00 H new ATOM 683 N ARG A 47 8.299 11.291 7.718 1.00 0.00 N ATOM 684 CA ARG A 47 8.876 12.557 8.154 1.00 0.00 C ATOM 685 C ARG A 47 9.983 12.327 9.177 1.00 0.00 C ATOM 686 O ARG A 47 11.111 12.788 9.001 1.00 0.00 O ATOM 687 CB ARG A 47 7.792 13.456 8.752 1.00 0.00 C ATOM 688 CG ARG A 47 6.783 13.955 7.731 1.00 0.00 C ATOM 689 CD ARG A 47 5.976 15.125 8.272 1.00 0.00 C ATOM 690 NE ARG A 47 4.927 15.542 7.345 1.00 0.00 N ATOM 691 CZ ARG A 47 4.428 16.772 7.305 1.00 0.00 C ATOM 692 NH1 ARG A 47 4.880 17.702 8.135 1.00 0.00 N ATOM 693 NH2 ARG A 47 3.474 17.074 6.433 1.00 0.00 N ATOM 0 H ARG A 47 7.286 11.231 7.821 1.00 0.00 H new ATOM 0 HA ARG A 47 9.308 13.050 7.283 1.00 0.00 H new ATOM 0 HB2 ARG A 47 7.265 12.906 9.532 1.00 0.00 H new ATOM 0 HB3 ARG A 47 8.266 14.313 9.231 1.00 0.00 H new ATOM 0 HG2 ARG A 47 7.303 14.259 6.823 1.00 0.00 H new ATOM 0 HG3 ARG A 47 6.110 13.143 7.456 1.00 0.00 H new ATOM 0 HD2 ARG A 47 5.527 14.846 9.225 1.00 0.00 H new ATOM 0 HD3 ARG A 47 6.642 15.965 8.467 1.00 0.00 H new ATOM 0 HE ARG A 47 4.557 14.850 6.693 1.00 0.00 H new ATOM 0 HH11 ARG A 47 5.613 17.474 8.807 1.00 0.00 H new ATOM 0 HH12 ARG A 47 4.495 18.646 8.102 1.00 0.00 H new ATOM 0 HH21 ARG A 47 3.124 16.361 5.793 1.00 0.00 H new ATOM 0 HH22 ARG A 47 3.091 18.019 6.403 1.00 0.00 H new ATOM 707 N ALA A 48 9.654 11.611 10.248 1.00 0.00 N ATOM 708 CA ALA A 48 10.620 11.319 11.299 1.00 0.00 C ATOM 709 C ALA A 48 11.657 10.307 10.824 1.00 0.00 C ATOM 710 O ALA A 48 12.856 10.589 10.811 1.00 0.00 O ATOM 711 CB ALA A 48 9.909 10.806 12.542 1.00 0.00 C ATOM 0 H ALA A 48 8.725 11.223 10.410 1.00 0.00 H new ATOM 0 HA ALA A 48 11.140 12.244 11.548 1.00 0.00 H new ATOM 0 HB1 ALA A 48 10.643 10.592 13.319 1.00 0.00 H new ATOM 0 HB2 ALA A 48 9.211 11.563 12.901 1.00 0.00 H new ATOM 0 HB3 ALA A 48 9.362 9.895 12.299 1.00 0.00 H new ATOM 717 N THR A 49 11.189 9.124 10.436 1.00 0.00 N ATOM 718 CA THR A 49 12.076 8.069 9.963 1.00 0.00 C ATOM 719 C THR A 49 11.864 7.797 8.478 1.00 0.00 C ATOM 720 O THR A 49 10.788 7.383 8.046 1.00 0.00 O ATOM 721 CB THR A 49 11.862 6.761 10.748 1.00 0.00 C ATOM 722 OG1 THR A 49 12.709 5.732 10.226 1.00 0.00 O ATOM 723 CG2 THR A 49 10.409 6.316 10.673 1.00 0.00 C ATOM 0 H THR A 49 10.200 8.873 10.440 1.00 0.00 H new ATOM 0 HA THR A 49 13.096 8.418 10.124 1.00 0.00 H new ATOM 0 HB THR A 49 12.116 6.944 11.792 1.00 0.00 H new ATOM 0 HG1 THR A 49 12.568 4.904 10.732 1.00 0.00 H new ATOM 0 HG21 THR A 49 10.282 5.390 11.235 1.00 0.00 H new ATOM 0 HG22 THR A 49 9.769 7.089 11.099 1.00 0.00 H new ATOM 0 HG23 THR A 49 10.133 6.149 9.632 1.00 0.00 H new ATOM 731 N PRO A 50 12.914 8.034 7.677 1.00 0.00 N ATOM 732 CA PRO A 50 12.867 7.820 6.227 1.00 0.00 C ATOM 733 C PRO A 50 12.796 6.341 5.862 1.00 0.00 C ATOM 734 O PRO A 50 12.809 5.982 4.684 1.00 0.00 O ATOM 735 CB PRO A 50 14.182 8.430 5.736 1.00 0.00 C ATOM 736 CG PRO A 50 15.096 8.355 6.910 1.00 0.00 C ATOM 737 CD PRO A 50 14.227 8.528 8.124 1.00 0.00 C ATOM 0 HA PRO A 50 11.980 8.266 5.777 1.00 0.00 H new ATOM 0 HB2 PRO A 50 14.582 7.877 4.887 1.00 0.00 H new ATOM 0 HB3 PRO A 50 14.042 9.460 5.408 1.00 0.00 H new ATOM 0 HG2 PRO A 50 15.618 7.399 6.937 1.00 0.00 H new ATOM 0 HG3 PRO A 50 15.858 9.133 6.862 1.00 0.00 H new ATOM 0 HD2 PRO A 50 14.604 7.957 8.972 1.00 0.00 H new ATOM 0 HD3 PRO A 50 14.178 9.571 8.438 1.00 0.00 H new ATOM 745 N ARG A 51 12.720 5.488 6.878 1.00 0.00 N ATOM 746 CA ARG A 51 12.648 4.048 6.662 1.00 0.00 C ATOM 747 C ARG A 51 11.278 3.507 7.060 1.00 0.00 C ATOM 748 O ARG A 51 10.429 4.244 7.562 1.00 0.00 O ATOM 749 CB ARG A 51 13.742 3.336 7.461 1.00 0.00 C ATOM 750 CG ARG A 51 15.132 3.908 7.235 1.00 0.00 C ATOM 751 CD ARG A 51 16.209 2.995 7.800 1.00 0.00 C ATOM 752 NE ARG A 51 17.420 3.731 8.151 1.00 0.00 N ATOM 753 CZ ARG A 51 18.382 4.022 7.282 1.00 0.00 C ATOM 754 NH1 ARG A 51 18.272 3.642 6.016 1.00 0.00 N ATOM 755 NH2 ARG A 51 19.455 4.694 7.678 1.00 0.00 N ATOM 0 H ARG A 51 12.707 5.769 7.858 1.00 0.00 H new ATOM 0 HA ARG A 51 12.800 3.856 5.600 1.00 0.00 H new ATOM 0 HB2 ARG A 51 13.502 3.396 8.523 1.00 0.00 H new ATOM 0 HB3 ARG A 51 13.745 2.279 7.194 1.00 0.00 H new ATOM 0 HG2 ARG A 51 15.298 4.051 6.167 1.00 0.00 H new ATOM 0 HG3 ARG A 51 15.203 4.890 7.703 1.00 0.00 H new ATOM 0 HD2 ARG A 51 15.825 2.485 8.684 1.00 0.00 H new ATOM 0 HD3 ARG A 51 16.452 2.225 7.068 1.00 0.00 H new ATOM 0 HE ARG A 51 17.534 4.039 9.117 1.00 0.00 H new ATOM 0 HH11 ARG A 51 17.448 3.126 5.708 1.00 0.00 H new ATOM 0 HH12 ARG A 51 19.011 3.866 5.350 1.00 0.00 H new ATOM 0 HH21 ARG A 51 19.542 4.988 8.651 1.00 0.00 H new ATOM 0 HH22 ARG A 51 20.193 4.917 7.010 1.00 0.00 H new ATOM 769 N CYS A 52 11.070 2.214 6.833 1.00 0.00 N ATOM 770 CA CYS A 52 9.804 1.573 7.166 1.00 0.00 C ATOM 771 C CYS A 52 9.625 1.475 8.678 1.00 0.00 C ATOM 772 O CYS A 52 10.556 1.733 9.442 1.00 0.00 O ATOM 773 CB CYS A 52 9.734 0.178 6.541 1.00 0.00 C ATOM 774 SG CYS A 52 8.058 -0.534 6.497 1.00 0.00 S ATOM 0 H CYS A 52 11.763 1.590 6.420 1.00 0.00 H new ATOM 0 HA CYS A 52 8.998 2.185 6.761 1.00 0.00 H new ATOM 0 HB2 CYS A 52 10.123 0.227 5.524 1.00 0.00 H new ATOM 0 HB3 CYS A 52 10.387 -0.492 7.100 1.00 0.00 H new ATOM 0 HG CYS A 52 7.275 0.242 5.808 1.00 0.00 H new ATOM 779 N TYR A 53 8.424 1.099 9.104 1.00 0.00 N ATOM 780 CA TYR A 53 8.123 0.968 10.524 1.00 0.00 C ATOM 781 C TYR A 53 8.168 -0.493 10.958 1.00 0.00 C ATOM 782 O TYR A 53 8.278 -0.796 12.147 1.00 0.00 O ATOM 783 CB TYR A 53 6.746 1.561 10.831 1.00 0.00 C ATOM 784 CG TYR A 53 6.224 1.199 12.203 1.00 0.00 C ATOM 785 CD1 TYR A 53 6.549 1.965 13.316 1.00 0.00 C ATOM 786 CD2 TYR A 53 5.406 0.091 12.387 1.00 0.00 C ATOM 787 CE1 TYR A 53 6.075 1.638 14.572 1.00 0.00 C ATOM 788 CE2 TYR A 53 4.926 -0.242 13.639 1.00 0.00 C ATOM 789 CZ TYR A 53 5.263 0.534 14.728 1.00 0.00 C ATOM 790 OH TYR A 53 4.788 0.204 15.977 1.00 0.00 O ATOM 0 H TYR A 53 7.643 0.880 8.486 1.00 0.00 H new ATOM 0 HA TYR A 53 8.881 1.517 11.083 1.00 0.00 H new ATOM 0 HB2 TYR A 53 6.800 2.646 10.747 1.00 0.00 H new ATOM 0 HB3 TYR A 53 6.036 1.218 10.079 1.00 0.00 H new ATOM 0 HD1 TYR A 53 7.183 2.831 13.197 1.00 0.00 H new ATOM 0 HD2 TYR A 53 5.141 -0.520 11.537 1.00 0.00 H new ATOM 0 HE1 TYR A 53 6.339 2.243 15.427 1.00 0.00 H new ATOM 0 HE2 TYR A 53 4.290 -1.106 13.764 1.00 0.00 H new ATOM 0 HH TYR A 53 4.230 -0.599 15.913 1.00 0.00 H new ATOM 800 N ILE A 54 8.083 -1.395 9.986 1.00 0.00 N ATOM 801 CA ILE A 54 8.117 -2.825 10.266 1.00 0.00 C ATOM 802 C ILE A 54 9.466 -3.428 9.891 1.00 0.00 C ATOM 803 O ILE A 54 10.155 -4.008 10.731 1.00 0.00 O ATOM 804 CB ILE A 54 7.004 -3.573 9.509 1.00 0.00 C ATOM 805 CG1 ILE A 54 5.648 -3.322 10.171 1.00 0.00 C ATOM 806 CG2 ILE A 54 7.307 -5.063 9.458 1.00 0.00 C ATOM 807 CD1 ILE A 54 4.486 -3.937 9.422 1.00 0.00 C ATOM 0 H ILE A 54 7.990 -1.161 8.998 1.00 0.00 H new ATOM 0 HA ILE A 54 7.957 -2.940 11.338 1.00 0.00 H new ATOM 0 HB ILE A 54 6.963 -3.195 8.487 1.00 0.00 H new ATOM 0 HG12 ILE A 54 5.668 -3.722 11.185 1.00 0.00 H new ATOM 0 HG13 ILE A 54 5.487 -2.247 10.255 1.00 0.00 H new ATOM 0 HG21 ILE A 54 6.511 -5.578 8.920 1.00 0.00 H new ATOM 0 HG22 ILE A 54 8.255 -5.224 8.945 1.00 0.00 H new ATOM 0 HG23 ILE A 54 7.372 -5.456 10.473 1.00 0.00 H new ATOM 0 HD11 ILE A 54 3.557 -3.719 9.949 1.00 0.00 H new ATOM 0 HD12 ILE A 54 4.439 -3.519 8.416 1.00 0.00 H new ATOM 0 HD13 ILE A 54 4.623 -5.017 9.361 1.00 0.00 H new ATOM 819 N CYS A 55 9.839 -3.286 8.623 1.00 0.00 N ATOM 820 CA CYS A 55 11.107 -3.814 8.135 1.00 0.00 C ATOM 821 C CYS A 55 12.197 -2.747 8.185 1.00 0.00 C ATOM 822 O CYS A 55 13.368 -3.029 7.930 1.00 0.00 O ATOM 823 CB CYS A 55 10.950 -4.332 6.704 1.00 0.00 C ATOM 824 SG CYS A 55 10.563 -3.036 5.483 1.00 0.00 S ATOM 0 H CYS A 55 9.280 -2.809 7.915 1.00 0.00 H new ATOM 0 HA CYS A 55 11.402 -4.639 8.783 1.00 0.00 H new ATOM 0 HB2 CYS A 55 11.872 -4.833 6.407 1.00 0.00 H new ATOM 0 HB3 CYS A 55 10.159 -5.082 6.685 1.00 0.00 H new ATOM 0 HG CYS A 55 9.539 -2.347 5.891 1.00 0.00 H new ATOM 829 N ASP A 56 11.803 -1.523 8.517 1.00 0.00 N ATOM 830 CA ASP A 56 12.745 -0.413 8.602 1.00 0.00 C ATOM 831 C ASP A 56 13.627 -0.352 7.359 1.00 0.00 C ATOM 832 O ASP A 56 14.850 -0.253 7.458 1.00 0.00 O ATOM 833 CB ASP A 56 13.615 -0.550 9.853 1.00 0.00 C ATOM 834 CG ASP A 56 12.848 -0.252 11.126 1.00 0.00 C ATOM 835 OD1 ASP A 56 11.621 -0.479 11.146 1.00 0.00 O ATOM 836 OD2 ASP A 56 13.476 0.210 12.103 1.00 0.00 O ATOM 0 H ASP A 56 10.837 -1.274 8.732 1.00 0.00 H new ATOM 0 HA ASP A 56 12.173 0.513 8.665 1.00 0.00 H new ATOM 0 HB2 ASP A 56 14.018 -1.562 9.903 1.00 0.00 H new ATOM 0 HB3 ASP A 56 14.465 0.128 9.777 1.00 0.00 H new ATOM 841 N GLN A 57 12.998 -0.413 6.190 1.00 0.00 N ATOM 842 CA GLN A 57 13.726 -0.367 4.927 1.00 0.00 C ATOM 843 C GLN A 57 13.708 1.041 4.340 1.00 0.00 C ATOM 844 O GLN A 57 12.798 1.832 4.589 1.00 0.00 O ATOM 845 CB GLN A 57 13.122 -1.356 3.929 1.00 0.00 C ATOM 846 CG GLN A 57 11.874 -0.835 3.235 1.00 0.00 C ATOM 847 CD GLN A 57 11.699 -1.407 1.842 1.00 0.00 C ATOM 848 OE1 GLN A 57 11.002 -0.832 1.005 1.00 0.00 O ATOM 849 NE2 GLN A 57 12.334 -2.545 1.585 1.00 0.00 N ATOM 0 H GLN A 57 11.986 -0.494 6.091 1.00 0.00 H new ATOM 0 HA GLN A 57 14.761 -0.647 5.123 1.00 0.00 H new ATOM 0 HB2 GLN A 57 13.871 -1.602 3.176 1.00 0.00 H new ATOM 0 HB3 GLN A 57 12.878 -2.282 4.450 1.00 0.00 H new ATOM 0 HG2 GLN A 57 10.999 -1.080 3.837 1.00 0.00 H new ATOM 0 HG3 GLN A 57 11.924 0.252 3.174 1.00 0.00 H new ATOM 0 HE21 GLN A 57 12.901 -2.987 2.308 1.00 0.00 H new ATOM 0 HE22 GLN A 57 12.255 -2.977 0.664 1.00 0.00 H new ATOM 858 N PRO A 58 14.737 1.363 3.542 1.00 0.00 N ATOM 859 CA PRO A 58 14.862 2.676 2.902 1.00 0.00 C ATOM 860 C PRO A 58 13.820 2.891 1.810 1.00 0.00 C ATOM 861 O PRO A 58 14.075 2.631 0.634 1.00 0.00 O ATOM 862 CB PRO A 58 16.269 2.644 2.300 1.00 0.00 C ATOM 863 CG PRO A 58 16.558 1.198 2.089 1.00 0.00 C ATOM 864 CD PRO A 58 15.856 0.469 3.201 1.00 0.00 C ATOM 0 HA PRO A 58 14.704 3.491 3.609 1.00 0.00 H new ATOM 0 HB2 PRO A 58 16.311 3.197 1.362 1.00 0.00 H new ATOM 0 HB3 PRO A 58 16.997 3.099 2.971 1.00 0.00 H new ATOM 0 HG2 PRO A 58 16.197 0.866 1.116 1.00 0.00 H new ATOM 0 HG3 PRO A 58 17.631 1.007 2.113 1.00 0.00 H new ATOM 0 HD2 PRO A 58 15.504 -0.511 2.879 1.00 0.00 H new ATOM 0 HD3 PRO A 58 16.515 0.307 4.054 1.00 0.00 H new ATOM 872 N THR A 59 12.643 3.367 2.206 1.00 0.00 N ATOM 873 CA THR A 59 11.562 3.616 1.261 1.00 0.00 C ATOM 874 C THR A 59 11.916 4.752 0.308 1.00 0.00 C ATOM 875 O THR A 59 11.554 4.724 -0.868 1.00 0.00 O ATOM 876 CB THR A 59 10.249 3.962 1.989 1.00 0.00 C ATOM 877 OG1 THR A 59 10.422 5.146 2.775 1.00 0.00 O ATOM 878 CG2 THR A 59 9.807 2.814 2.882 1.00 0.00 C ATOM 0 H THR A 59 12.415 3.588 3.175 1.00 0.00 H new ATOM 0 HA THR A 59 11.422 2.698 0.691 1.00 0.00 H new ATOM 0 HB THR A 59 9.478 4.135 1.238 1.00 0.00 H new ATOM 0 HG1 THR A 59 9.583 5.360 3.233 1.00 0.00 H new ATOM 0 HG21 THR A 59 8.878 3.082 3.385 1.00 0.00 H new ATOM 0 HG22 THR A 59 9.647 1.922 2.276 1.00 0.00 H new ATOM 0 HG23 THR A 59 10.578 2.614 3.626 1.00 0.00 H new ATOM 886 N GLY A 60 12.627 5.751 0.822 1.00 0.00 N ATOM 887 CA GLY A 60 13.019 6.882 0.002 1.00 0.00 C ATOM 888 C GLY A 60 11.835 7.729 -0.421 1.00 0.00 C ATOM 889 O GLY A 60 11.790 8.230 -1.544 1.00 0.00 O ATOM 0 H GLY A 60 12.939 5.797 1.792 1.00 0.00 H new ATOM 0 HA2 GLY A 60 13.725 7.501 0.556 1.00 0.00 H new ATOM 0 HA3 GLY A 60 13.539 6.521 -0.885 1.00 0.00 H new ATOM 893 N GLY A 61 10.871 7.889 0.481 1.00 0.00 N ATOM 894 CA GLY A 61 9.694 8.680 0.177 1.00 0.00 C ATOM 895 C GLY A 61 8.885 8.100 -0.966 1.00 0.00 C ATOM 896 O GLY A 61 8.386 8.835 -1.819 1.00 0.00 O ATOM 0 H GLY A 61 10.885 7.484 1.417 1.00 0.00 H new ATOM 0 HA2 GLY A 61 9.066 8.747 1.065 1.00 0.00 H new ATOM 0 HA3 GLY A 61 9.998 9.696 -0.076 1.00 0.00 H new ATOM 900 N ILE A 62 8.756 6.777 -0.986 1.00 0.00 N ATOM 901 CA ILE A 62 8.003 6.099 -2.034 1.00 0.00 C ATOM 902 C ILE A 62 6.779 5.393 -1.461 1.00 0.00 C ATOM 903 O ILE A 62 6.884 4.619 -0.510 1.00 0.00 O ATOM 904 CB ILE A 62 8.874 5.070 -2.778 1.00 0.00 C ATOM 905 CG1 ILE A 62 10.096 5.754 -3.394 1.00 0.00 C ATOM 906 CG2 ILE A 62 8.060 4.362 -3.850 1.00 0.00 C ATOM 907 CD1 ILE A 62 11.109 4.785 -3.963 1.00 0.00 C ATOM 0 H ILE A 62 9.163 6.154 -0.289 1.00 0.00 H new ATOM 0 HA ILE A 62 7.681 6.866 -2.738 1.00 0.00 H new ATOM 0 HB ILE A 62 9.220 4.325 -2.062 1.00 0.00 H new ATOM 0 HG12 ILE A 62 9.765 6.427 -4.185 1.00 0.00 H new ATOM 0 HG13 ILE A 62 10.580 6.368 -2.634 1.00 0.00 H new ATOM 0 HG21 ILE A 62 8.690 3.638 -4.367 1.00 0.00 H new ATOM 0 HG22 ILE A 62 7.219 3.846 -3.387 1.00 0.00 H new ATOM 0 HG23 ILE A 62 7.686 5.094 -4.566 1.00 0.00 H new ATOM 0 HD11 ILE A 62 11.948 5.340 -4.383 1.00 0.00 H new ATOM 0 HD12 ILE A 62 11.469 4.128 -3.171 1.00 0.00 H new ATOM 0 HD13 ILE A 62 10.641 4.188 -4.746 1.00 0.00 H new ATOM 919 N PHE A 63 5.618 5.663 -2.049 1.00 0.00 N ATOM 920 CA PHE A 63 4.373 5.053 -1.598 1.00 0.00 C ATOM 921 C PHE A 63 3.371 4.950 -2.745 1.00 0.00 C ATOM 922 O PHE A 63 2.991 5.955 -3.343 1.00 0.00 O ATOM 923 CB PHE A 63 3.768 5.865 -0.450 1.00 0.00 C ATOM 924 CG PHE A 63 4.722 6.096 0.687 1.00 0.00 C ATOM 925 CD1 PHE A 63 4.886 5.140 1.677 1.00 0.00 C ATOM 926 CD2 PHE A 63 5.455 7.269 0.767 1.00 0.00 C ATOM 927 CE1 PHE A 63 5.762 5.351 2.724 1.00 0.00 C ATOM 928 CE2 PHE A 63 6.333 7.486 1.812 1.00 0.00 C ATOM 929 CZ PHE A 63 6.487 6.524 2.792 1.00 0.00 C ATOM 0 H PHE A 63 5.514 6.300 -2.839 1.00 0.00 H new ATOM 0 HA PHE A 63 4.599 4.047 -1.243 1.00 0.00 H new ATOM 0 HB2 PHE A 63 3.433 6.828 -0.834 1.00 0.00 H new ATOM 0 HB3 PHE A 63 2.886 5.347 -0.074 1.00 0.00 H new ATOM 0 HD1 PHE A 63 4.323 4.220 1.629 1.00 0.00 H new ATOM 0 HD2 PHE A 63 5.339 8.023 0.003 1.00 0.00 H new ATOM 0 HE1 PHE A 63 5.880 4.598 3.489 1.00 0.00 H new ATOM 0 HE2 PHE A 63 6.897 8.405 1.863 1.00 0.00 H new ATOM 0 HZ PHE A 63 7.173 6.689 3.609 1.00 0.00 H new ATOM 939 N ASN A 64 2.949 3.726 -3.045 1.00 0.00 N ATOM 940 CA ASN A 64 1.993 3.490 -4.121 1.00 0.00 C ATOM 941 C ASN A 64 0.614 3.157 -3.559 1.00 0.00 C ATOM 942 O ASN A 64 0.479 2.524 -2.512 1.00 0.00 O ATOM 943 CB ASN A 64 2.477 2.352 -5.021 1.00 0.00 C ATOM 944 CG ASN A 64 3.984 2.353 -5.194 1.00 0.00 C ATOM 945 OD1 ASN A 64 4.681 1.486 -4.666 1.00 0.00 O ATOM 946 ND2 ASN A 64 4.494 3.329 -5.935 1.00 0.00 N ATOM 0 H ASN A 64 3.254 2.883 -2.559 1.00 0.00 H new ATOM 0 HA ASN A 64 1.915 4.403 -4.711 1.00 0.00 H new ATOM 0 HB2 ASN A 64 2.163 1.398 -4.597 1.00 0.00 H new ATOM 0 HB3 ASN A 64 2.002 2.438 -5.998 1.00 0.00 H new ATOM 0 HD21 ASN A 64 5.501 3.382 -6.086 1.00 0.00 H new ATOM 0 HD22 ASN A 64 3.879 4.026 -6.354 1.00 0.00 H new ATOM 953 N PRO A 65 -0.436 3.592 -4.272 1.00 0.00 N ATOM 954 CA PRO A 65 -1.824 3.351 -3.865 1.00 0.00 C ATOM 955 C PRO A 65 -2.219 1.884 -3.994 1.00 0.00 C ATOM 956 O PRO A 65 -2.203 1.321 -5.089 1.00 0.00 O ATOM 957 CB PRO A 65 -2.633 4.211 -4.839 1.00 0.00 C ATOM 958 CG PRO A 65 -1.763 4.343 -6.041 1.00 0.00 C ATOM 959 CD PRO A 65 -0.349 4.352 -5.530 1.00 0.00 C ATOM 0 HA PRO A 65 -1.991 3.599 -2.817 1.00 0.00 H new ATOM 0 HB2 PRO A 65 -3.583 3.739 -5.088 1.00 0.00 H new ATOM 0 HB3 PRO A 65 -2.864 5.185 -4.409 1.00 0.00 H new ATOM 0 HG2 PRO A 65 -1.923 3.515 -6.731 1.00 0.00 H new ATOM 0 HG3 PRO A 65 -1.987 5.260 -6.586 1.00 0.00 H new ATOM 0 HD2 PRO A 65 0.336 3.883 -6.236 1.00 0.00 H new ATOM 0 HD3 PRO A 65 0.011 5.367 -5.362 1.00 0.00 H new ATOM 967 N ALA A 66 -2.574 1.270 -2.870 1.00 0.00 N ATOM 968 CA ALA A 66 -2.976 -0.131 -2.859 1.00 0.00 C ATOM 969 C ALA A 66 -4.495 -0.266 -2.876 1.00 0.00 C ATOM 970 O ALA A 66 -5.060 -1.120 -2.193 1.00 0.00 O ATOM 971 CB ALA A 66 -2.395 -0.837 -1.643 1.00 0.00 C ATOM 0 H ALA A 66 -2.591 1.721 -1.955 1.00 0.00 H new ATOM 0 HA ALA A 66 -2.585 -0.603 -3.761 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -2.703 -1.882 -1.648 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -1.307 -0.779 -1.674 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -2.758 -0.356 -0.735 1.00 0.00 H new ATOM 977 N LYS A 67 -5.151 0.582 -3.661 1.00 0.00 N ATOM 978 CA LYS A 67 -6.605 0.558 -3.768 1.00 0.00 C ATOM 979 C LYS A 67 -7.115 -0.872 -3.919 1.00 0.00 C ATOM 980 O LYS A 67 -8.060 -1.277 -3.243 1.00 0.00 O ATOM 981 CB LYS A 67 -7.063 1.403 -4.959 1.00 0.00 C ATOM 982 CG LYS A 67 -7.078 2.895 -4.676 1.00 0.00 C ATOM 983 CD LYS A 67 -7.492 3.691 -5.902 1.00 0.00 C ATOM 984 CE LYS A 67 -8.158 5.003 -5.516 1.00 0.00 C ATOM 985 NZ LYS A 67 -8.283 5.925 -6.679 1.00 0.00 N ATOM 0 H LYS A 67 -4.698 1.295 -4.233 1.00 0.00 H new ATOM 0 HA LYS A 67 -7.020 0.978 -2.852 1.00 0.00 H new ATOM 0 HB2 LYS A 67 -6.405 1.209 -5.806 1.00 0.00 H new ATOM 0 HB3 LYS A 67 -8.064 1.088 -5.254 1.00 0.00 H new ATOM 0 HG2 LYS A 67 -7.765 3.104 -3.856 1.00 0.00 H new ATOM 0 HG3 LYS A 67 -6.088 3.215 -4.351 1.00 0.00 H new ATOM 0 HD2 LYS A 67 -6.616 3.894 -6.518 1.00 0.00 H new ATOM 0 HD3 LYS A 67 -8.177 3.098 -6.508 1.00 0.00 H new ATOM 0 HE2 LYS A 67 -9.147 4.801 -5.105 1.00 0.00 H new ATOM 0 HE3 LYS A 67 -7.579 5.487 -4.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 -8.742 6.807 -6.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 -7.338 6.138 -7.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 -8.857 5.474 -7.419 1.00 0.00 H new ATOM 999 N GLU A 68 -6.483 -1.630 -4.809 1.00 0.00 N ATOM 1000 CA GLU A 68 -6.874 -3.015 -5.047 1.00 0.00 C ATOM 1001 C GLU A 68 -6.914 -3.801 -3.740 1.00 0.00 C ATOM 1002 O GLU A 68 -7.967 -4.291 -3.329 1.00 0.00 O ATOM 1003 CB GLU A 68 -5.904 -3.681 -6.026 1.00 0.00 C ATOM 1004 CG GLU A 68 -6.534 -4.798 -6.841 1.00 0.00 C ATOM 1005 CD GLU A 68 -7.808 -4.364 -7.540 1.00 0.00 C ATOM 1006 OE1 GLU A 68 -7.822 -3.252 -8.109 1.00 0.00 O ATOM 1007 OE2 GLU A 68 -8.790 -5.135 -7.518 1.00 0.00 O ATOM 0 H GLU A 68 -5.699 -1.309 -5.377 1.00 0.00 H new ATOM 0 HA GLU A 68 -7.874 -3.014 -5.481 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -5.510 -2.925 -6.705 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -5.057 -4.082 -5.469 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -5.818 -5.149 -7.584 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -6.753 -5.641 -6.186 1.00 0.00 H new ATOM 1014 N LEU A 69 -5.760 -3.919 -3.092 1.00 0.00 N ATOM 1015 CA LEU A 69 -5.662 -4.646 -1.831 1.00 0.00 C ATOM 1016 C LEU A 69 -6.933 -4.478 -1.005 1.00 0.00 C ATOM 1017 O LEU A 69 -7.504 -5.454 -0.521 1.00 0.00 O ATOM 1018 CB LEU A 69 -4.452 -4.159 -1.032 1.00 0.00 C ATOM 1019 CG LEU A 69 -4.425 -4.545 0.447 1.00 0.00 C ATOM 1020 CD1 LEU A 69 -4.159 -6.034 0.606 1.00 0.00 C ATOM 1021 CD2 LEU A 69 -3.376 -3.733 1.192 1.00 0.00 C ATOM 0 H LEU A 69 -4.880 -3.521 -3.419 1.00 0.00 H new ATOM 0 HA LEU A 69 -5.537 -5.705 -2.059 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -3.550 -4.547 -1.505 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -4.408 -3.072 -1.104 1.00 0.00 H new ATOM 0 HG LEU A 69 -5.401 -4.323 0.877 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -4.143 -6.290 1.665 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -4.946 -6.600 0.108 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -3.196 -6.281 0.159 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -3.371 -4.022 2.243 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -2.394 -3.923 0.759 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -3.610 -2.672 1.108 1.00 0.00 H new ATOM 1033 N MET A 70 -7.370 -3.232 -0.849 1.00 0.00 N ATOM 1034 CA MET A 70 -8.576 -2.937 -0.083 1.00 0.00 C ATOM 1035 C MET A 70 -9.806 -3.545 -0.750 1.00 0.00 C ATOM 1036 O MET A 70 -10.638 -4.165 -0.090 1.00 0.00 O ATOM 1037 CB MET A 70 -8.755 -1.424 0.062 1.00 0.00 C ATOM 1038 CG MET A 70 -7.704 -0.769 0.943 1.00 0.00 C ATOM 1039 SD MET A 70 -7.649 -1.476 2.601 1.00 0.00 S ATOM 1040 CE MET A 70 -6.102 -2.377 2.534 1.00 0.00 C ATOM 0 H MET A 70 -6.908 -2.412 -1.242 1.00 0.00 H new ATOM 0 HA MET A 70 -8.466 -3.380 0.907 1.00 0.00 H new ATOM 0 HB2 MET A 70 -8.725 -0.966 -0.927 1.00 0.00 H new ATOM 0 HB3 MET A 70 -9.742 -1.221 0.477 1.00 0.00 H new ATOM 0 HG2 MET A 70 -6.726 -0.875 0.474 1.00 0.00 H new ATOM 0 HG3 MET A 70 -7.910 0.299 1.014 1.00 0.00 H new ATOM 0 HE1 MET A 70 -6.306 -3.444 2.445 1.00 0.00 H new ATOM 0 HE2 MET A 70 -5.524 -2.044 1.672 1.00 0.00 H new ATOM 0 HE3 MET A 70 -5.533 -2.192 3.445 1.00 0.00 H new