USER MOD reduce.3.24.130724 H: found=0, std=0, add=479, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 478 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 26 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 42 THR OG1 : rot 180:sc= 0.00967 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 TYR OH : rot 64:sc= 0.273 USER MOD Single : A 15 SER OG : rot 180:sc=0.000263 USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= -1.3 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 110:sc= 0.348 USER MOD Single : A 31 SER OG : rot 23:sc= 0.171 USER MOD Single : A 32 ASN : amide:sc= -0.057 K(o=-0.057,f=-1.5!) USER MOD Single : A 33 SER OG : rot 180:sc= 0.00499 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 GLN :FLIP amide:sc= -0.452 F(o=-1.1,f=-0.45) USER MOD Single : A 43 THR OG1 : rot -88:sc= 0.45 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 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 51 THR OG1 : rot 40:sc= 0.703 USER MOD Single : A 52 HIS : no HD1:sc= -2.75! X(o=-2.8!,f=-2.8) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc=-0.00939 K(o=-0.0094,f=-1.9!) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 TYR OH : rot -178:sc= 0.323 USER MOD Single : A 63 SER OG : rot 87:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 137 N CYS A 10 9.809 -2.702 -4.208 1.00 0.00 N ATOM 138 CA CYS A 10 8.862 -3.216 -5.236 1.00 0.00 C ATOM 139 C CYS A 10 7.916 -4.238 -4.601 1.00 0.00 C ATOM 140 O CYS A 10 7.985 -4.506 -3.417 1.00 0.00 O ATOM 141 CB CYS A 10 9.743 -3.879 -6.296 1.00 0.00 C ATOM 142 SG CYS A 10 10.947 -2.681 -6.932 1.00 0.00 S ATOM 0 HA CYS A 10 8.243 -2.428 -5.665 1.00 0.00 H new ATOM 0 HB2 CYS A 10 10.261 -4.736 -5.867 1.00 0.00 H new ATOM 0 HB3 CYS A 10 9.126 -4.256 -7.111 1.00 0.00 H new ATOM 147 N CYS A 11 7.030 -4.808 -5.370 1.00 0.00 N ATOM 148 CA CYS A 11 6.083 -5.805 -4.793 1.00 0.00 C ATOM 149 C CYS A 11 5.931 -7.008 -5.728 1.00 0.00 C ATOM 150 O CYS A 11 5.723 -6.864 -6.917 1.00 0.00 O ATOM 151 CB CYS A 11 4.755 -5.062 -4.662 1.00 0.00 C ATOM 152 SG CYS A 11 4.732 -4.135 -3.107 1.00 0.00 S ATOM 0 H CYS A 11 6.920 -4.628 -6.368 1.00 0.00 H new ATOM 0 HA CYS A 11 6.433 -6.193 -3.836 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.621 -4.383 -5.504 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.926 -5.769 -4.688 1.00 0.00 H new ATOM 157 N PHE A 12 6.026 -8.194 -5.195 1.00 0.00 N ATOM 158 CA PHE A 12 5.879 -9.411 -6.037 1.00 0.00 C ATOM 159 C PHE A 12 4.856 -10.357 -5.404 1.00 0.00 C ATOM 160 O PHE A 12 4.879 -11.553 -5.621 1.00 0.00 O ATOM 161 CB PHE A 12 7.268 -10.058 -6.072 1.00 0.00 C ATOM 162 CG PHE A 12 7.792 -10.224 -4.665 1.00 0.00 C ATOM 163 CD1 PHE A 12 7.394 -11.321 -3.892 1.00 0.00 C ATOM 164 CD2 PHE A 12 8.673 -9.276 -4.132 1.00 0.00 C ATOM 165 CE1 PHE A 12 7.879 -11.470 -2.588 1.00 0.00 C ATOM 166 CE2 PHE A 12 9.158 -9.424 -2.828 1.00 0.00 C ATOM 167 CZ PHE A 12 8.761 -10.523 -2.055 1.00 0.00 C ATOM 0 H PHE A 12 6.200 -8.372 -4.206 1.00 0.00 H new ATOM 0 HA PHE A 12 5.526 -9.178 -7.041 1.00 0.00 H new ATOM 0 HB2 PHE A 12 7.215 -11.028 -6.567 1.00 0.00 H new ATOM 0 HB3 PHE A 12 7.952 -9.440 -6.654 1.00 0.00 H new ATOM 0 HD1 PHE A 12 6.713 -12.052 -4.302 1.00 0.00 H new ATOM 0 HD2 PHE A 12 8.979 -8.429 -4.728 1.00 0.00 H new ATOM 0 HE1 PHE A 12 7.572 -12.317 -1.992 1.00 0.00 H new ATOM 0 HE2 PHE A 12 9.838 -8.692 -2.418 1.00 0.00 H new ATOM 0 HZ PHE A 12 9.135 -10.639 -1.049 1.00 0.00 H new ATOM 177 N GLN A 13 3.959 -9.826 -4.620 1.00 0.00 N ATOM 178 CA GLN A 13 2.929 -10.679 -3.967 1.00 0.00 C ATOM 179 C GLN A 13 1.656 -9.864 -3.730 1.00 0.00 C ATOM 180 O GLN A 13 1.641 -8.932 -2.951 1.00 0.00 O ATOM 181 CB GLN A 13 3.551 -11.107 -2.638 1.00 0.00 C ATOM 182 CG GLN A 13 2.872 -12.386 -2.143 1.00 0.00 C ATOM 183 CD GLN A 13 3.920 -13.315 -1.528 1.00 0.00 C ATOM 184 OE1 GLN A 13 4.357 -13.102 -0.414 1.00 0.00 O ATOM 185 NE2 GLN A 13 4.344 -14.343 -2.209 1.00 0.00 N ATOM 0 H GLN A 13 3.896 -8.831 -4.403 1.00 0.00 H new ATOM 0 HA GLN A 13 2.651 -11.539 -4.577 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.621 -11.276 -2.763 1.00 0.00 H new ATOM 0 HB3 GLN A 13 3.438 -10.314 -1.899 1.00 0.00 H new ATOM 0 HG2 GLN A 13 2.108 -12.142 -1.404 1.00 0.00 H new ATOM 0 HG3 GLN A 13 2.368 -12.886 -2.970 1.00 0.00 H new ATOM 0 HE21 GLN A 13 3.977 -14.522 -3.144 1.00 0.00 H new ATOM 0 HE22 GLN A 13 5.042 -14.968 -1.807 1.00 0.00 H new ATOM 194 N TYR A 14 0.589 -10.199 -4.401 1.00 0.00 N ATOM 195 CA TYR A 14 -0.675 -9.435 -4.218 1.00 0.00 C ATOM 196 C TYR A 14 -1.733 -10.298 -3.527 1.00 0.00 C ATOM 197 O TYR A 14 -2.040 -11.391 -3.961 1.00 0.00 O ATOM 198 CB TYR A 14 -1.128 -9.066 -5.632 1.00 0.00 C ATOM 199 CG TYR A 14 -0.021 -8.327 -6.347 1.00 0.00 C ATOM 200 CD1 TYR A 14 0.687 -7.314 -5.689 1.00 0.00 C ATOM 201 CD2 TYR A 14 0.295 -8.654 -7.671 1.00 0.00 C ATOM 202 CE1 TYR A 14 1.712 -6.630 -6.355 1.00 0.00 C ATOM 203 CE2 TYR A 14 1.319 -7.971 -8.337 1.00 0.00 C ATOM 204 CZ TYR A 14 2.027 -6.959 -7.678 1.00 0.00 C ATOM 205 OH TYR A 14 3.037 -6.284 -8.336 1.00 0.00 O ATOM 0 H TYR A 14 0.538 -10.969 -5.068 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.530 -8.555 -3.591 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.393 -9.967 -6.186 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -2.022 -8.445 -5.587 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.443 -7.060 -4.668 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.252 -9.434 -8.179 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.259 -5.849 -5.848 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.563 -8.224 -9.358 1.00 0.00 H new ATOM 0 HH TYR A 14 3.892 -6.462 -7.892 1.00 0.00 H new ATOM 215 N SER A 15 -2.298 -9.810 -2.456 1.00 0.00 N ATOM 216 CA SER A 15 -3.342 -10.594 -1.739 1.00 0.00 C ATOM 217 C SER A 15 -4.685 -10.459 -2.464 1.00 0.00 C ATOM 218 O SER A 15 -4.884 -9.556 -3.252 1.00 0.00 O ATOM 219 CB SER A 15 -3.417 -9.967 -0.347 1.00 0.00 C ATOM 220 OG SER A 15 -3.785 -8.599 -0.469 1.00 0.00 O ATOM 0 H SER A 15 -2.081 -8.901 -2.047 1.00 0.00 H new ATOM 0 HA SER A 15 -3.109 -11.658 -1.693 1.00 0.00 H new ATOM 0 HB2 SER A 15 -4.145 -10.499 0.265 1.00 0.00 H new ATOM 0 HB3 SER A 15 -2.454 -10.053 0.156 1.00 0.00 H new ATOM 0 HG SER A 15 -3.836 -8.193 0.422 1.00 0.00 H new ATOM 226 N HIS A 16 -5.606 -11.347 -2.206 1.00 0.00 N ATOM 227 CA HIS A 16 -6.931 -11.259 -2.888 1.00 0.00 C ATOM 228 C HIS A 16 -8.056 -11.157 -1.853 1.00 0.00 C ATOM 229 O HIS A 16 -9.094 -11.774 -1.989 1.00 0.00 O ATOM 230 CB HIS A 16 -7.054 -12.556 -3.689 1.00 0.00 C ATOM 231 CG HIS A 16 -7.505 -12.240 -5.089 1.00 0.00 C ATOM 232 ND1 HIS A 16 -6.668 -12.379 -6.184 1.00 0.00 N ATOM 233 CD2 HIS A 16 -8.703 -11.789 -5.586 1.00 0.00 C ATOM 234 CE1 HIS A 16 -7.366 -12.020 -7.276 1.00 0.00 C ATOM 235 NE2 HIS A 16 -8.613 -11.651 -6.968 1.00 0.00 N ATOM 0 H HIS A 16 -5.501 -12.126 -1.556 1.00 0.00 H new ATOM 0 HA HIS A 16 -7.007 -10.378 -3.526 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -6.095 -13.074 -3.713 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -7.767 -13.226 -3.209 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -9.581 -11.574 -4.995 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -6.967 -12.029 -8.280 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -9.342 -11.336 -7.608 1.00 0.00 H new ATOM 243 N LYS A 17 -7.860 -10.382 -0.823 1.00 0.00 N ATOM 244 CA LYS A 17 -8.918 -10.239 0.216 1.00 0.00 C ATOM 245 C LYS A 17 -8.829 -8.856 0.874 1.00 0.00 C ATOM 246 O LYS A 17 -7.753 -8.304 1.003 1.00 0.00 O ATOM 247 CB LYS A 17 -8.629 -11.343 1.235 1.00 0.00 C ATOM 248 CG LYS A 17 -9.533 -12.546 0.953 1.00 0.00 C ATOM 249 CD LYS A 17 -10.472 -12.772 2.141 1.00 0.00 C ATOM 250 CE LYS A 17 -9.659 -13.206 3.363 1.00 0.00 C ATOM 251 NZ LYS A 17 -9.921 -14.666 3.500 1.00 0.00 N ATOM 0 H LYS A 17 -7.012 -9.841 -0.656 1.00 0.00 H new ATOM 0 HA LYS A 17 -9.921 -10.327 -0.201 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.582 -11.640 1.178 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.801 -10.974 2.246 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -10.112 -12.374 0.046 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -8.928 -13.436 0.780 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.021 -11.857 2.363 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -11.211 -13.534 1.894 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.597 -13.007 3.222 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -9.969 -12.664 4.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -9.397 -15.037 4.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -10.939 -14.824 3.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -9.610 -15.157 2.638 1.00 0.00 H new ATOM 265 N PRO A 18 -9.965 -8.337 1.269 1.00 0.00 N ATOM 266 CA PRO A 18 -10.002 -7.004 1.916 1.00 0.00 C ATOM 267 C PRO A 18 -9.438 -7.087 3.334 1.00 0.00 C ATOM 268 O PRO A 18 -9.935 -7.812 4.173 1.00 0.00 O ATOM 269 CB PRO A 18 -11.486 -6.653 1.940 1.00 0.00 C ATOM 270 CG PRO A 18 -12.196 -7.966 1.900 1.00 0.00 C ATOM 271 CD PRO A 18 -11.304 -8.929 1.156 1.00 0.00 C ATOM 0 HA PRO A 18 -9.405 -6.257 1.393 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -11.744 -6.092 2.838 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -11.758 -6.031 1.087 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -12.396 -8.327 2.909 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -13.159 -7.868 1.400 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -11.338 -9.925 1.597 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -11.608 -9.031 0.114 1.00 0.00 H new ATOM 279 N LEU A 19 -8.408 -6.341 3.607 1.00 0.00 N ATOM 280 CA LEU A 19 -7.808 -6.362 4.969 1.00 0.00 C ATOM 281 C LEU A 19 -8.784 -5.712 5.957 1.00 0.00 C ATOM 282 O LEU A 19 -9.345 -4.673 5.670 1.00 0.00 O ATOM 283 CB LEU A 19 -6.531 -5.523 4.822 1.00 0.00 C ATOM 284 CG LEU A 19 -5.418 -6.017 5.763 1.00 0.00 C ATOM 285 CD1 LEU A 19 -5.777 -5.694 7.216 1.00 0.00 C ATOM 286 CD2 LEU A 19 -5.219 -7.528 5.605 1.00 0.00 C ATOM 0 H LEU A 19 -7.953 -5.714 2.943 1.00 0.00 H new ATOM 0 HA LEU A 19 -7.597 -7.364 5.342 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.182 -5.567 3.790 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.754 -4.478 5.038 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.491 -5.508 5.500 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -4.983 -6.048 7.874 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.891 -4.616 7.332 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.713 -6.188 7.478 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.429 -7.863 6.277 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.147 -8.045 5.850 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.940 -7.753 4.576 1.00 0.00 H new ATOM 298 N PRO A 20 -8.961 -6.338 7.095 1.00 0.00 N ATOM 299 CA PRO A 20 -9.887 -5.791 8.118 1.00 0.00 C ATOM 300 C PRO A 20 -9.385 -4.434 8.610 1.00 0.00 C ATOM 301 O PRO A 20 -8.387 -4.338 9.298 1.00 0.00 O ATOM 302 CB PRO A 20 -9.861 -6.846 9.225 1.00 0.00 C ATOM 303 CG PRO A 20 -8.561 -7.553 9.034 1.00 0.00 C ATOM 304 CD PRO A 20 -8.331 -7.584 7.547 1.00 0.00 C ATOM 0 HA PRO A 20 -10.896 -5.614 7.747 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -9.923 -6.388 10.212 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -10.703 -7.533 9.139 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.752 -7.031 9.545 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -8.599 -8.562 9.446 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -7.269 -7.612 7.302 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -8.788 -8.459 7.085 1.00 0.00 H new ATOM 312 N TRP A 21 -10.071 -3.383 8.245 1.00 0.00 N ATOM 313 CA TRP A 21 -9.653 -2.010 8.662 1.00 0.00 C ATOM 314 C TRP A 21 -9.271 -1.970 10.143 1.00 0.00 C ATOM 315 O TRP A 21 -8.476 -1.153 10.564 1.00 0.00 O ATOM 316 CB TRP A 21 -10.874 -1.138 8.386 1.00 0.00 C ATOM 317 CG TRP A 21 -11.044 -1.014 6.908 1.00 0.00 C ATOM 318 CD1 TRP A 21 -11.845 -1.798 6.149 1.00 0.00 C ATOM 319 CD2 TRP A 21 -10.401 -0.080 5.996 1.00 0.00 C ATOM 320 NE1 TRP A 21 -11.737 -1.400 4.829 1.00 0.00 N ATOM 321 CE2 TRP A 21 -10.858 -0.344 4.684 1.00 0.00 C ATOM 322 CE3 TRP A 21 -9.475 0.962 6.179 1.00 0.00 C ATOM 323 CZ2 TRP A 21 -10.412 0.401 3.591 1.00 0.00 C ATOM 324 CZ3 TRP A 21 -9.023 1.712 5.083 1.00 0.00 C ATOM 325 CH2 TRP A 21 -9.491 1.432 3.791 1.00 0.00 C ATOM 0 H TRP A 21 -10.912 -3.417 7.669 1.00 0.00 H new ATOM 0 HA TRP A 21 -8.770 -1.669 8.122 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -11.764 -1.580 8.834 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -10.746 -0.154 8.836 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -12.466 -2.602 6.514 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -12.244 -1.833 4.057 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -9.109 1.187 7.170 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -10.776 0.182 2.598 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -8.311 2.509 5.235 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -9.140 2.013 2.951 1.00 0.00 H new ATOM 336 N THR A 22 -9.818 -2.847 10.933 1.00 0.00 N ATOM 337 CA THR A 22 -9.470 -2.855 12.380 1.00 0.00 C ATOM 338 C THR A 22 -7.950 -2.944 12.554 1.00 0.00 C ATOM 339 O THR A 22 -7.386 -2.388 13.475 1.00 0.00 O ATOM 340 CB THR A 22 -10.142 -4.106 12.939 1.00 0.00 C ATOM 341 OG1 THR A 22 -9.990 -5.174 12.015 1.00 0.00 O ATOM 342 CG2 THR A 22 -11.629 -3.830 13.165 1.00 0.00 C ATOM 0 H THR A 22 -10.489 -3.557 10.642 1.00 0.00 H new ATOM 0 HA THR A 22 -9.799 -1.950 12.891 1.00 0.00 H new ATOM 0 HB THR A 22 -9.678 -4.377 13.887 1.00 0.00 H new ATOM 0 HG1 THR A 22 -10.419 -5.979 12.372 1.00 0.00 H new ATOM 0 HG21 THR A 22 -12.108 -4.724 13.564 1.00 0.00 H new ATOM 0 HG22 THR A 22 -11.743 -3.010 13.874 1.00 0.00 H new ATOM 0 HG23 THR A 22 -12.097 -3.559 12.218 1.00 0.00 H new ATOM 350 N TRP A 23 -7.285 -3.640 11.672 1.00 0.00 N ATOM 351 CA TRP A 23 -5.805 -3.768 11.780 1.00 0.00 C ATOM 352 C TRP A 23 -5.122 -3.029 10.629 1.00 0.00 C ATOM 353 O TRP A 23 -3.932 -3.140 10.441 1.00 0.00 O ATOM 354 CB TRP A 23 -5.509 -5.269 11.685 1.00 0.00 C ATOM 355 CG TRP A 23 -6.370 -6.030 12.643 1.00 0.00 C ATOM 356 CD1 TRP A 23 -6.761 -5.587 13.860 1.00 0.00 C ATOM 357 CD2 TRP A 23 -6.952 -7.355 12.481 1.00 0.00 C ATOM 358 NE1 TRP A 23 -7.548 -6.555 14.455 1.00 0.00 N ATOM 359 CE2 TRP A 23 -7.694 -7.665 13.646 1.00 0.00 C ATOM 360 CE3 TRP A 23 -6.908 -8.309 11.448 1.00 0.00 C ATOM 361 CZ2 TRP A 23 -8.369 -8.878 13.780 1.00 0.00 C ATOM 362 CZ3 TRP A 23 -7.587 -9.532 11.581 1.00 0.00 C ATOM 363 CH2 TRP A 23 -8.316 -9.815 12.745 1.00 0.00 C ATOM 0 H TRP A 23 -7.705 -4.126 10.880 1.00 0.00 H new ATOM 0 HA TRP A 23 -5.434 -3.338 12.710 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -5.688 -5.618 10.668 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -4.458 -5.454 11.905 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -6.501 -4.633 14.295 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -7.970 -6.461 15.379 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -6.349 -8.100 10.548 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -8.929 -9.092 14.678 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -7.547 -10.258 10.782 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -8.836 -10.757 12.841 1.00 0.00 H new ATOM 374 N VAL A 24 -5.856 -2.277 9.852 1.00 0.00 N ATOM 375 CA VAL A 24 -5.215 -1.548 8.721 1.00 0.00 C ATOM 376 C VAL A 24 -4.735 -0.172 9.190 1.00 0.00 C ATOM 377 O VAL A 24 -5.484 0.598 9.758 1.00 0.00 O ATOM 378 CB VAL A 24 -6.297 -1.408 7.653 1.00 0.00 C ATOM 379 CG1 VAL A 24 -5.715 -0.697 6.431 1.00 0.00 C ATOM 380 CG2 VAL A 24 -6.786 -2.799 7.241 1.00 0.00 C ATOM 0 H VAL A 24 -6.862 -2.137 9.950 1.00 0.00 H new ATOM 0 HA VAL A 24 -4.344 -2.077 8.335 1.00 0.00 H new ATOM 0 HB VAL A 24 -7.130 -0.829 8.052 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -6.486 -0.596 5.667 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -5.359 0.292 6.720 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -4.884 -1.279 6.033 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -7.559 -2.702 6.478 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -5.951 -3.374 6.841 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -7.197 -3.313 8.110 1.00 0.00 H new ATOM 390 N ARG A 25 -3.488 0.138 8.963 1.00 0.00 N ATOM 391 CA ARG A 25 -2.955 1.458 9.403 1.00 0.00 C ATOM 392 C ARG A 25 -2.922 2.441 8.230 1.00 0.00 C ATOM 393 O ARG A 25 -3.449 3.533 8.309 1.00 0.00 O ATOM 394 CB ARG A 25 -1.537 1.164 9.894 1.00 0.00 C ATOM 395 CG ARG A 25 -0.899 2.454 10.411 1.00 0.00 C ATOM 396 CD ARG A 25 0.002 2.135 11.606 1.00 0.00 C ATOM 397 NE ARG A 25 1.076 3.164 11.563 1.00 0.00 N ATOM 398 CZ ARG A 25 0.944 4.274 12.239 1.00 0.00 C ATOM 399 NH1 ARG A 25 0.560 4.237 13.485 1.00 0.00 N ATOM 400 NH2 ARG A 25 1.196 5.418 11.666 1.00 0.00 N ATOM 0 H ARG A 25 -2.815 -0.466 8.492 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.573 1.914 10.177 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.563 0.416 10.686 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.938 0.749 9.083 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.317 2.927 9.620 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.673 3.163 10.705 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.553 2.183 12.543 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.416 1.129 11.531 1.00 0.00 H new ATOM 0 HE ARG A 25 1.915 3.003 11.006 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.363 3.341 13.932 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.457 5.104 14.013 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.496 5.445 10.691 1.00 0.00 H new ATOM 0 HH22 ARG A 25 1.093 6.286 12.192 1.00 0.00 H new ATOM 414 N SER A 26 -2.304 2.067 7.143 1.00 0.00 N ATOM 415 CA SER A 26 -2.237 2.988 5.972 1.00 0.00 C ATOM 416 C SER A 26 -1.716 2.235 4.748 1.00 0.00 C ATOM 417 O SER A 26 -1.880 1.038 4.633 1.00 0.00 O ATOM 418 CB SER A 26 -1.257 4.084 6.390 1.00 0.00 C ATOM 419 OG SER A 26 0.027 3.512 6.598 1.00 0.00 O ATOM 0 H SER A 26 -1.844 1.166 7.015 1.00 0.00 H new ATOM 0 HA SER A 26 -3.211 3.397 5.704 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.204 4.854 5.620 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.604 4.569 7.302 1.00 0.00 H new ATOM 0 HG SER A 26 0.658 4.213 6.865 1.00 0.00 H new ATOM 425 N TYR A 27 -1.091 2.920 3.832 1.00 0.00 N ATOM 426 CA TYR A 27 -0.567 2.225 2.624 1.00 0.00 C ATOM 427 C TYR A 27 0.591 3.018 2.004 1.00 0.00 C ATOM 428 O TYR A 27 1.106 3.952 2.587 1.00 0.00 O ATOM 429 CB TYR A 27 -1.761 2.141 1.658 1.00 0.00 C ATOM 430 CG TYR A 27 -2.041 3.495 1.046 1.00 0.00 C ATOM 431 CD1 TYR A 27 -2.815 4.434 1.737 1.00 0.00 C ATOM 432 CD2 TYR A 27 -1.519 3.809 -0.213 1.00 0.00 C ATOM 433 CE1 TYR A 27 -3.067 5.687 1.167 1.00 0.00 C ATOM 434 CE2 TYR A 27 -1.770 5.061 -0.783 1.00 0.00 C ATOM 435 CZ TYR A 27 -2.544 6.001 -0.093 1.00 0.00 C ATOM 436 OH TYR A 27 -2.792 7.237 -0.655 1.00 0.00 O ATOM 0 H TYR A 27 -0.921 3.925 3.867 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.170 1.237 2.859 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -1.550 1.416 0.872 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.643 1.786 2.191 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -3.218 4.192 2.709 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.921 3.084 -0.745 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.665 6.412 1.699 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -1.367 5.303 -1.755 1.00 0.00 H new ATOM 0 HH TYR A 27 -2.355 7.292 -1.531 1.00 0.00 H new ATOM 446 N GLU A 28 0.990 2.652 0.816 1.00 0.00 N ATOM 447 CA GLU A 28 2.102 3.373 0.130 1.00 0.00 C ATOM 448 C GLU A 28 2.357 2.734 -1.237 1.00 0.00 C ATOM 449 O GLU A 28 2.429 1.528 -1.364 1.00 0.00 O ATOM 450 CB GLU A 28 3.328 3.214 1.039 1.00 0.00 C ATOM 451 CG GLU A 28 3.524 1.739 1.401 1.00 0.00 C ATOM 452 CD GLU A 28 4.717 1.601 2.348 1.00 0.00 C ATOM 453 OE1 GLU A 28 5.837 1.646 1.868 1.00 0.00 O ATOM 454 OE2 GLU A 28 4.488 1.452 3.537 1.00 0.00 O ATOM 0 H GLU A 28 0.590 1.878 0.286 1.00 0.00 H new ATOM 0 HA GLU A 28 1.871 4.425 -0.036 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.216 3.594 0.535 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.198 3.805 1.945 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.624 1.347 1.874 1.00 0.00 H new ATOM 0 HG3 GLU A 28 3.692 1.151 0.499 1.00 0.00 H new ATOM 461 N PHE A 29 2.486 3.529 -2.263 1.00 0.00 N ATOM 462 CA PHE A 29 2.725 2.956 -3.618 1.00 0.00 C ATOM 463 C PHE A 29 4.198 2.568 -3.779 1.00 0.00 C ATOM 464 O PHE A 29 5.083 3.234 -3.281 1.00 0.00 O ATOM 465 CB PHE A 29 2.355 4.073 -4.594 1.00 0.00 C ATOM 466 CG PHE A 29 1.574 3.494 -5.750 1.00 0.00 C ATOM 467 CD1 PHE A 29 2.218 2.693 -6.701 1.00 0.00 C ATOM 468 CD2 PHE A 29 0.203 3.758 -5.872 1.00 0.00 C ATOM 469 CE1 PHE A 29 1.495 2.158 -7.774 1.00 0.00 C ATOM 470 CE2 PHE A 29 -0.520 3.223 -6.946 1.00 0.00 C ATOM 471 CZ PHE A 29 0.126 2.423 -7.895 1.00 0.00 C ATOM 0 H PHE A 29 2.437 4.547 -2.223 1.00 0.00 H new ATOM 0 HA PHE A 29 2.139 2.053 -3.791 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.762 4.833 -4.085 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.257 4.564 -4.960 1.00 0.00 H new ATOM 0 HD1 PHE A 29 3.274 2.488 -6.607 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.296 4.374 -5.138 1.00 0.00 H new ATOM 0 HE1 PHE A 29 1.993 1.541 -8.508 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.576 3.428 -7.042 1.00 0.00 H new ATOM 0 HZ PHE A 29 -0.432 2.010 -8.722 1.00 0.00 H new ATOM 481 N THR A 30 4.463 1.493 -4.469 1.00 0.00 N ATOM 482 CA THR A 30 5.877 1.060 -4.662 1.00 0.00 C ATOM 483 C THR A 30 6.680 2.162 -5.355 1.00 0.00 C ATOM 484 O THR A 30 6.143 2.965 -6.091 1.00 0.00 O ATOM 485 CB THR A 30 5.795 -0.182 -5.552 1.00 0.00 C ATOM 486 OG1 THR A 30 4.845 0.041 -6.585 1.00 0.00 O ATOM 487 CG2 THR A 30 5.369 -1.387 -4.713 1.00 0.00 C ATOM 0 H THR A 30 3.762 0.895 -4.908 1.00 0.00 H new ATOM 0 HA THR A 30 6.376 0.852 -3.715 1.00 0.00 H new ATOM 0 HB THR A 30 6.772 -0.379 -5.993 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.309 0.126 -7.444 1.00 0.00 H new ATOM 0 HG21 THR A 30 5.311 -2.271 -5.349 1.00 0.00 H new ATOM 0 HG22 THR A 30 6.100 -1.556 -3.922 1.00 0.00 H new ATOM 0 HG23 THR A 30 4.392 -1.194 -4.269 1.00 0.00 H new ATOM 495 N SER A 31 7.964 2.206 -5.127 1.00 0.00 N ATOM 496 CA SER A 31 8.798 3.256 -5.777 1.00 0.00 C ATOM 497 C SER A 31 8.600 3.219 -7.294 1.00 0.00 C ATOM 498 O SER A 31 8.002 2.306 -7.829 1.00 0.00 O ATOM 499 CB SER A 31 10.239 2.901 -5.413 1.00 0.00 C ATOM 500 OG SER A 31 10.480 1.536 -5.725 1.00 0.00 O ATOM 0 H SER A 31 8.471 1.562 -4.520 1.00 0.00 H new ATOM 0 HA SER A 31 8.533 4.260 -5.446 1.00 0.00 H new ATOM 0 HB2 SER A 31 10.932 3.539 -5.961 1.00 0.00 H new ATOM 0 HB3 SER A 31 10.413 3.079 -4.352 1.00 0.00 H new ATOM 0 HG SER A 31 9.846 1.240 -6.411 1.00 0.00 H new ATOM 506 N ASN A 32 9.096 4.202 -7.992 1.00 0.00 N ATOM 507 CA ASN A 32 8.934 4.221 -9.473 1.00 0.00 C ATOM 508 C ASN A 32 10.036 3.391 -10.137 1.00 0.00 C ATOM 509 O ASN A 32 9.877 2.894 -11.234 1.00 0.00 O ATOM 510 CB ASN A 32 9.058 5.693 -9.865 1.00 0.00 C ATOM 511 CG ASN A 32 7.663 6.309 -9.982 1.00 0.00 C ATOM 512 OD1 ASN A 32 6.702 5.768 -9.473 1.00 0.00 O ATOM 513 ND2 ASN A 32 7.510 7.429 -10.636 1.00 0.00 N ATOM 0 H ASN A 32 9.607 4.994 -7.601 1.00 0.00 H new ATOM 0 HA ASN A 32 7.983 3.794 -9.791 1.00 0.00 H new ATOM 0 HB2 ASN A 32 9.643 6.231 -9.119 1.00 0.00 H new ATOM 0 HB3 ASN A 32 9.588 5.784 -10.813 1.00 0.00 H new ATOM 0 HD21 ASN A 32 6.584 7.849 -10.719 1.00 0.00 H new ATOM 0 HD22 ASN A 32 8.316 7.884 -11.064 1.00 0.00 H new ATOM 520 N SER A 33 11.152 3.236 -9.478 1.00 0.00 N ATOM 521 CA SER A 33 12.262 2.437 -10.070 1.00 0.00 C ATOM 522 C SER A 33 11.799 1.001 -10.332 1.00 0.00 C ATOM 523 O SER A 33 12.324 0.315 -11.186 1.00 0.00 O ATOM 524 CB SER A 33 13.370 2.461 -9.019 1.00 0.00 C ATOM 525 OG SER A 33 13.682 3.810 -8.696 1.00 0.00 O ATOM 0 H SER A 33 11.343 3.628 -8.556 1.00 0.00 H new ATOM 0 HA SER A 33 12.598 2.840 -11.025 1.00 0.00 H new ATOM 0 HB2 SER A 33 13.051 1.925 -8.125 1.00 0.00 H new ATOM 0 HB3 SER A 33 14.256 1.951 -9.397 1.00 0.00 H new ATOM 0 HG SER A 33 14.392 3.829 -8.020 1.00 0.00 H new ATOM 531 N CYS A 34 10.817 0.542 -9.604 1.00 0.00 N ATOM 532 CA CYS A 34 10.319 -0.849 -9.811 1.00 0.00 C ATOM 533 C CYS A 34 9.766 -1.005 -11.232 1.00 0.00 C ATOM 534 O CYS A 34 9.291 -0.059 -11.829 1.00 0.00 O ATOM 535 CB CYS A 34 9.205 -1.029 -8.780 1.00 0.00 C ATOM 536 SG CYS A 34 9.907 -0.958 -7.112 1.00 0.00 S ATOM 0 H CYS A 34 10.338 1.070 -8.875 1.00 0.00 H new ATOM 0 HA CYS A 34 11.107 -1.592 -9.692 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.452 -0.250 -8.903 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.703 -1.984 -8.934 1.00 0.00 H new ATOM 541 N SER A 35 9.823 -2.190 -11.774 1.00 0.00 N ATOM 542 CA SER A 35 9.298 -2.402 -13.154 1.00 0.00 C ATOM 543 C SER A 35 7.791 -2.669 -13.115 1.00 0.00 C ATOM 544 O SER A 35 7.093 -2.478 -14.091 1.00 0.00 O ATOM 545 CB SER A 35 10.044 -3.628 -13.679 1.00 0.00 C ATOM 546 OG SER A 35 10.885 -3.240 -14.757 1.00 0.00 O ATOM 0 H SER A 35 10.209 -3.019 -11.323 1.00 0.00 H new ATOM 0 HA SER A 35 9.449 -1.529 -13.789 1.00 0.00 H new ATOM 0 HB2 SER A 35 10.638 -4.075 -12.882 1.00 0.00 H new ATOM 0 HB3 SER A 35 9.334 -4.385 -14.011 1.00 0.00 H new ATOM 0 HG SER A 35 11.366 -4.024 -15.095 1.00 0.00 H new ATOM 552 N GLN A 36 7.284 -3.110 -11.997 1.00 0.00 N ATOM 553 CA GLN A 36 5.822 -3.389 -11.901 1.00 0.00 C ATOM 554 C GLN A 36 5.185 -2.517 -10.816 1.00 0.00 C ATOM 555 O GLN A 36 5.212 -2.846 -9.646 1.00 0.00 O ATOM 556 CB GLN A 36 5.724 -4.869 -11.527 1.00 0.00 C ATOM 557 CG GLN A 36 5.316 -5.681 -12.758 1.00 0.00 C ATOM 558 CD GLN A 36 3.873 -5.344 -13.139 1.00 0.00 C ATOM 559 OE1 GLN A 36 3.644 -4.400 -14.011 1.00 0.00 O flip ATOM 560 NE2 GLN A 36 2.943 -5.945 -12.638 1.00 0.00 N flip ATOM 0 H GLN A 36 7.817 -3.289 -11.146 1.00 0.00 H new ATOM 0 HA GLN A 36 5.299 -3.168 -12.831 1.00 0.00 H new ATOM 0 HB2 GLN A 36 6.682 -5.223 -11.146 1.00 0.00 H new ATOM 0 HB3 GLN A 36 4.994 -5.006 -10.730 1.00 0.00 H new ATOM 0 HG2 GLN A 36 5.984 -5.459 -13.590 1.00 0.00 H new ATOM 0 HG3 GLN A 36 5.409 -6.747 -12.550 1.00 0.00 H new ATOM 0 HE21 GLN A 36 3.120 -6.683 -11.957 1.00 0.00 H new ATOM 0 HE22 GLN A 36 1.985 -5.712 -12.899 1.00 0.00 H new ATOM 569 N ARG A 37 4.613 -1.407 -11.194 1.00 0.00 N ATOM 570 CA ARG A 37 3.974 -0.514 -10.184 1.00 0.00 C ATOM 571 C ARG A 37 2.979 -1.307 -9.331 1.00 0.00 C ATOM 572 O ARG A 37 2.205 -2.097 -9.835 1.00 0.00 O ATOM 573 CB ARG A 37 3.249 0.553 -11.006 1.00 0.00 C ATOM 574 CG ARG A 37 4.269 1.534 -11.586 1.00 0.00 C ATOM 575 CD ARG A 37 3.598 2.889 -11.830 1.00 0.00 C ATOM 576 NE ARG A 37 3.194 2.867 -13.263 1.00 0.00 N ATOM 577 CZ ARG A 37 2.256 3.669 -13.690 1.00 0.00 C ATOM 578 NH1 ARG A 37 1.002 3.375 -13.481 1.00 0.00 N ATOM 579 NH2 ARG A 37 2.572 4.765 -14.323 1.00 0.00 N ATOM 0 H ARG A 37 4.560 -1.079 -12.158 1.00 0.00 H new ATOM 0 HA ARG A 37 4.700 -0.077 -9.498 1.00 0.00 H new ATOM 0 HB2 ARG A 37 2.682 0.084 -11.810 1.00 0.00 H new ATOM 0 HB3 ARG A 37 2.533 1.085 -10.380 1.00 0.00 H new ATOM 0 HG2 ARG A 37 5.108 1.651 -10.899 1.00 0.00 H new ATOM 0 HG3 ARG A 37 4.674 1.144 -12.520 1.00 0.00 H new ATOM 0 HD2 ARG A 37 2.735 3.025 -11.179 1.00 0.00 H new ATOM 0 HD3 ARG A 37 4.284 3.711 -11.626 1.00 0.00 H new ATOM 0 HE ARG A 37 3.650 2.225 -13.911 1.00 0.00 H new ATOM 0 HH11 ARG A 37 0.755 2.519 -12.984 1.00 0.00 H new ATOM 0 HH12 ARG A 37 0.269 4.001 -13.814 1.00 0.00 H new ATOM 0 HH21 ARG A 37 3.552 4.996 -14.485 1.00 0.00 H new ATOM 0 HH22 ARG A 37 1.839 5.391 -14.656 1.00 0.00 H new ATOM 593 N ALA A 38 2.992 -1.103 -8.040 1.00 0.00 N ATOM 594 CA ALA A 38 2.047 -1.843 -7.159 1.00 0.00 C ATOM 595 C ALA A 38 1.785 -1.051 -5.875 1.00 0.00 C ATOM 596 O ALA A 38 2.626 -0.306 -5.410 1.00 0.00 O ATOM 597 CB ALA A 38 2.748 -3.165 -6.839 1.00 0.00 C ATOM 0 H ALA A 38 3.617 -0.456 -7.559 1.00 0.00 H new ATOM 0 HA ALA A 38 1.080 -2.001 -7.637 1.00 0.00 H new ATOM 0 HB1 ALA A 38 2.111 -3.767 -6.191 1.00 0.00 H new ATOM 0 HB2 ALA A 38 2.941 -3.708 -7.764 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.692 -2.963 -6.333 1.00 0.00 H new ATOM 603 N VAL A 39 0.627 -1.208 -5.298 1.00 0.00 N ATOM 604 CA VAL A 39 0.311 -0.469 -4.041 1.00 0.00 C ATOM 605 C VAL A 39 0.485 -1.397 -2.836 1.00 0.00 C ATOM 606 O VAL A 39 0.371 -2.599 -2.950 1.00 0.00 O ATOM 607 CB VAL A 39 -1.151 -0.049 -4.190 1.00 0.00 C ATOM 608 CG1 VAL A 39 -1.600 0.705 -2.937 1.00 0.00 C ATOM 609 CG2 VAL A 39 -1.295 0.863 -5.411 1.00 0.00 C ATOM 0 H VAL A 39 -0.116 -1.816 -5.642 1.00 0.00 H new ATOM 0 HA VAL A 39 0.965 0.388 -3.883 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.771 -0.936 -4.320 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.643 1.003 -3.046 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.497 0.058 -2.066 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -0.981 1.592 -2.805 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -2.337 1.164 -5.519 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -0.673 1.749 -5.279 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -0.977 0.327 -6.305 1.00 0.00 H new ATOM 619 N ILE A 40 0.767 -0.853 -1.684 1.00 0.00 N ATOM 620 CA ILE A 40 0.951 -1.715 -0.485 1.00 0.00 C ATOM 621 C ILE A 40 0.057 -1.238 0.663 1.00 0.00 C ATOM 622 O ILE A 40 0.022 -0.070 0.992 1.00 0.00 O ATOM 623 CB ILE A 40 2.425 -1.557 -0.118 1.00 0.00 C ATOM 624 CG1 ILE A 40 3.288 -2.156 -1.227 1.00 0.00 C ATOM 625 CG2 ILE A 40 2.711 -2.285 1.196 1.00 0.00 C ATOM 626 CD1 ILE A 40 4.554 -1.319 -1.399 1.00 0.00 C ATOM 0 H ILE A 40 0.877 0.148 -1.522 1.00 0.00 H new ATOM 0 HA ILE A 40 0.682 -2.754 -0.678 1.00 0.00 H new ATOM 0 HB ILE A 40 2.657 -0.498 -0.001 1.00 0.00 H new ATOM 0 HG12 ILE A 40 3.551 -3.185 -0.982 1.00 0.00 H new ATOM 0 HG13 ILE A 40 2.729 -2.184 -2.162 1.00 0.00 H new ATOM 0 HG21 ILE A 40 3.764 -2.170 1.454 1.00 0.00 H new ATOM 0 HG22 ILE A 40 2.094 -1.861 1.989 1.00 0.00 H new ATOM 0 HG23 ILE A 40 2.479 -3.344 1.083 1.00 0.00 H new ATOM 0 HD11 ILE A 40 5.169 -1.748 -2.191 1.00 0.00 H new ATOM 0 HD12 ILE A 40 4.282 -0.297 -1.664 1.00 0.00 H new ATOM 0 HD13 ILE A 40 5.116 -1.314 -0.465 1.00 0.00 H new ATOM 638 N PHE A 41 -0.646 -2.143 1.286 1.00 0.00 N ATOM 639 CA PHE A 41 -1.518 -1.759 2.429 1.00 0.00 C ATOM 640 C PHE A 41 -0.824 -2.167 3.725 1.00 0.00 C ATOM 641 O PHE A 41 -0.417 -3.301 3.882 1.00 0.00 O ATOM 642 CB PHE A 41 -2.809 -2.558 2.240 1.00 0.00 C ATOM 643 CG PHE A 41 -3.629 -1.951 1.126 1.00 0.00 C ATOM 644 CD1 PHE A 41 -3.838 -0.567 1.081 1.00 0.00 C ATOM 645 CD2 PHE A 41 -4.184 -2.775 0.139 1.00 0.00 C ATOM 646 CE1 PHE A 41 -4.600 -0.007 0.049 1.00 0.00 C ATOM 647 CE2 PHE A 41 -4.947 -2.215 -0.892 1.00 0.00 C ATOM 648 CZ PHE A 41 -5.155 -0.832 -0.938 1.00 0.00 C ATOM 0 H PHE A 41 -0.653 -3.136 1.051 1.00 0.00 H new ATOM 0 HA PHE A 41 -1.719 -0.689 2.472 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -2.574 -3.596 2.006 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -3.384 -2.562 3.166 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -3.411 0.068 1.843 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -4.023 -3.842 0.173 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -4.760 1.060 0.014 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -5.376 -2.851 -1.653 1.00 0.00 H new ATOM 0 HZ PHE A 41 -5.743 -0.401 -1.734 1.00 0.00 H new ATOM 658 N THR A 42 -0.656 -1.262 4.644 1.00 0.00 N ATOM 659 CA THR A 42 0.043 -1.623 5.901 1.00 0.00 C ATOM 660 C THR A 42 -0.958 -1.824 7.040 1.00 0.00 C ATOM 661 O THR A 42 -1.960 -1.143 7.131 1.00 0.00 O ATOM 662 CB THR A 42 0.979 -0.446 6.197 1.00 0.00 C ATOM 663 OG1 THR A 42 1.079 0.407 5.061 1.00 0.00 O ATOM 664 CG2 THR A 42 2.361 -0.985 6.545 1.00 0.00 C ATOM 0 H THR A 42 -0.971 -0.294 4.579 1.00 0.00 H new ATOM 0 HA THR A 42 0.591 -2.560 5.805 1.00 0.00 H new ATOM 0 HB THR A 42 0.577 0.127 7.033 1.00 0.00 H new ATOM 0 HG1 THR A 42 1.678 1.155 5.265 1.00 0.00 H new ATOM 0 HG21 THR A 42 3.033 -0.153 6.757 1.00 0.00 H new ATOM 0 HG22 THR A 42 2.291 -1.627 7.423 1.00 0.00 H new ATOM 0 HG23 THR A 42 2.749 -1.560 5.705 1.00 0.00 H new ATOM 672 N THR A 43 -0.691 -2.765 7.907 1.00 0.00 N ATOM 673 CA THR A 43 -1.622 -3.026 9.041 1.00 0.00 C ATOM 674 C THR A 43 -1.158 -2.292 10.303 1.00 0.00 C ATOM 675 O THR A 43 -0.318 -1.416 10.250 1.00 0.00 O ATOM 676 CB THR A 43 -1.572 -4.540 9.253 1.00 0.00 C ATOM 677 OG1 THR A 43 -0.230 -4.938 9.491 1.00 0.00 O ATOM 678 CG2 THR A 43 -2.106 -5.252 8.009 1.00 0.00 C ATOM 0 H THR A 43 0.134 -3.365 7.878 1.00 0.00 H new ATOM 0 HA THR A 43 -2.631 -2.673 8.829 1.00 0.00 H new ATOM 0 HB THR A 43 -2.189 -4.807 10.111 1.00 0.00 H new ATOM 0 HG1 THR A 43 0.211 -5.130 8.637 1.00 0.00 H new ATOM 0 HG21 THR A 43 -2.069 -6.330 8.163 1.00 0.00 H new ATOM 0 HG22 THR A 43 -3.137 -4.946 7.829 1.00 0.00 H new ATOM 0 HG23 THR A 43 -1.493 -4.987 7.147 1.00 0.00 H new ATOM 686 N LYS A 44 -1.707 -2.641 11.438 1.00 0.00 N ATOM 687 CA LYS A 44 -1.307 -1.962 12.704 1.00 0.00 C ATOM 688 C LYS A 44 -0.125 -2.688 13.354 1.00 0.00 C ATOM 689 O LYS A 44 0.634 -2.106 14.104 1.00 0.00 O ATOM 690 CB LYS A 44 -2.542 -2.044 13.603 1.00 0.00 C ATOM 691 CG LYS A 44 -2.955 -0.633 14.030 1.00 0.00 C ATOM 692 CD LYS A 44 -4.482 -0.527 14.034 1.00 0.00 C ATOM 693 CE LYS A 44 -4.940 0.290 12.825 1.00 0.00 C ATOM 694 NZ LYS A 44 -5.543 1.524 13.402 1.00 0.00 N ATOM 0 H LYS A 44 -2.415 -3.368 11.541 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.989 -0.933 12.533 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -3.361 -2.529 13.072 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -2.327 -2.653 14.481 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -2.562 -0.412 15.022 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -2.531 0.104 13.348 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -4.926 -1.522 14.003 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -4.822 -0.054 14.956 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -4.103 0.529 12.170 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -5.665 -0.262 12.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -5.882 2.137 12.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -6.342 1.266 14.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -4.827 2.032 13.960 1.00 0.00 H new ATOM 708 N ARG A 45 0.037 -3.953 13.080 1.00 0.00 N ATOM 709 CA ARG A 45 1.170 -4.708 13.691 1.00 0.00 C ATOM 710 C ARG A 45 2.468 -4.431 12.929 1.00 0.00 C ATOM 711 O ARG A 45 3.552 -4.566 13.461 1.00 0.00 O ATOM 712 CB ARG A 45 0.778 -6.181 13.569 1.00 0.00 C ATOM 713 CG ARG A 45 1.646 -7.019 14.510 1.00 0.00 C ATOM 714 CD ARG A 45 0.971 -7.113 15.880 1.00 0.00 C ATOM 715 NE ARG A 45 2.079 -6.974 16.865 1.00 0.00 N ATOM 716 CZ ARG A 45 2.627 -8.038 17.386 1.00 0.00 C ATOM 717 NH1 ARG A 45 3.023 -9.012 16.612 1.00 0.00 N ATOM 718 NH2 ARG A 45 2.778 -8.127 18.679 1.00 0.00 N ATOM 0 H ARG A 45 -0.564 -4.497 12.461 1.00 0.00 H new ATOM 0 HA ARG A 45 1.346 -4.418 14.727 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -0.275 -6.310 13.817 1.00 0.00 H new ATOM 0 HB3 ARG A 45 0.907 -6.519 12.541 1.00 0.00 H new ATOM 0 HG2 ARG A 45 1.792 -8.017 14.096 1.00 0.00 H new ATOM 0 HG3 ARG A 45 2.633 -6.568 14.610 1.00 0.00 H new ATOM 0 HD2 ARG A 45 0.227 -6.326 16.009 1.00 0.00 H new ATOM 0 HD3 ARG A 45 0.453 -8.064 16.000 1.00 0.00 H new ATOM 0 HE ARG A 45 2.410 -6.047 17.133 1.00 0.00 H new ATOM 0 HH11 ARG A 45 2.904 -8.941 15.601 1.00 0.00 H new ATOM 0 HH12 ARG A 45 3.451 -9.844 17.018 1.00 0.00 H new ATOM 0 HH21 ARG A 45 2.468 -7.365 19.282 1.00 0.00 H new ATOM 0 HH22 ARG A 45 3.206 -8.958 19.086 1.00 0.00 H new ATOM 732 N GLY A 46 2.368 -4.044 11.687 1.00 0.00 N ATOM 733 CA GLY A 46 3.596 -3.759 10.894 1.00 0.00 C ATOM 734 C GLY A 46 3.662 -4.690 9.678 1.00 0.00 C ATOM 735 O GLY A 46 4.674 -4.777 9.010 1.00 0.00 O ATOM 0 H GLY A 46 1.488 -3.913 11.187 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.594 -2.719 10.567 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.481 -3.896 11.516 1.00 0.00 H new ATOM 739 N LYS A 47 2.596 -5.386 9.379 1.00 0.00 N ATOM 740 CA LYS A 47 2.612 -6.300 8.206 1.00 0.00 C ATOM 741 C LYS A 47 2.237 -5.532 6.935 1.00 0.00 C ATOM 742 O LYS A 47 1.076 -5.356 6.626 1.00 0.00 O ATOM 743 CB LYS A 47 1.561 -7.366 8.519 1.00 0.00 C ATOM 744 CG LYS A 47 2.188 -8.757 8.389 1.00 0.00 C ATOM 745 CD LYS A 47 1.118 -9.825 8.630 1.00 0.00 C ATOM 746 CE LYS A 47 0.839 -10.573 7.325 1.00 0.00 C ATOM 747 NZ LYS A 47 -0.419 -11.331 7.577 1.00 0.00 N ATOM 0 H LYS A 47 1.718 -5.359 9.897 1.00 0.00 H new ATOM 0 HA LYS A 47 3.596 -6.737 8.035 1.00 0.00 H new ATOM 0 HB2 LYS A 47 1.173 -7.224 9.527 1.00 0.00 H new ATOM 0 HB3 LYS A 47 0.717 -7.271 7.836 1.00 0.00 H new ATOM 0 HG2 LYS A 47 2.623 -8.880 7.397 1.00 0.00 H new ATOM 0 HG3 LYS A 47 2.999 -8.871 9.109 1.00 0.00 H new ATOM 0 HD2 LYS A 47 1.453 -10.523 9.397 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.203 -9.361 8.998 1.00 0.00 H new ATOM 0 HE2 LYS A 47 0.723 -9.881 6.491 1.00 0.00 H new ATOM 0 HE3 LYS A 47 1.660 -11.244 7.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -0.676 -11.870 6.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -0.276 -11.986 8.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -1.184 -10.666 7.809 1.00 0.00 H new ATOM 761 N LYS A 48 3.210 -5.071 6.198 1.00 0.00 N ATOM 762 CA LYS A 48 2.902 -4.314 4.948 1.00 0.00 C ATOM 763 C LYS A 48 2.556 -5.301 3.829 1.00 0.00 C ATOM 764 O LYS A 48 3.368 -6.114 3.437 1.00 0.00 O ATOM 765 CB LYS A 48 4.179 -3.534 4.596 1.00 0.00 C ATOM 766 CG LYS A 48 4.772 -2.879 5.851 1.00 0.00 C ATOM 767 CD LYS A 48 5.077 -1.406 5.563 1.00 0.00 C ATOM 768 CE LYS A 48 6.470 -1.283 4.941 1.00 0.00 C ATOM 769 NZ LYS A 48 7.402 -1.207 6.099 1.00 0.00 N ATOM 0 H LYS A 48 4.202 -5.184 6.405 1.00 0.00 H new ATOM 0 HA LYS A 48 2.054 -3.641 5.076 1.00 0.00 H new ATOM 0 HB2 LYS A 48 4.911 -4.206 4.149 1.00 0.00 H new ATOM 0 HB3 LYS A 48 3.952 -2.770 3.852 1.00 0.00 H new ATOM 0 HG2 LYS A 48 4.072 -2.961 6.682 1.00 0.00 H new ATOM 0 HG3 LYS A 48 5.683 -3.398 6.149 1.00 0.00 H new ATOM 0 HD2 LYS A 48 4.328 -0.994 4.887 1.00 0.00 H new ATOM 0 HD3 LYS A 48 5.027 -0.827 6.485 1.00 0.00 H new ATOM 0 HE2 LYS A 48 6.697 -2.140 4.307 1.00 0.00 H new ATOM 0 HE3 LYS A 48 6.546 -0.394 4.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 8.379 -1.121 5.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 7.166 -0.378 6.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 7.313 -2.069 6.674 1.00 0.00 H new ATOM 783 N VAL A 49 1.353 -5.251 3.326 1.00 0.00 N ATOM 784 CA VAL A 49 0.961 -6.209 2.247 1.00 0.00 C ATOM 785 C VAL A 49 0.986 -5.529 0.872 1.00 0.00 C ATOM 786 O VAL A 49 0.458 -4.450 0.690 1.00 0.00 O ATOM 787 CB VAL A 49 -0.464 -6.644 2.600 1.00 0.00 C ATOM 788 CG1 VAL A 49 -0.905 -7.753 1.643 1.00 0.00 C ATOM 789 CG2 VAL A 49 -0.504 -7.170 4.039 1.00 0.00 C ATOM 0 H VAL A 49 0.627 -4.594 3.611 1.00 0.00 H new ATOM 0 HA VAL A 49 1.649 -7.053 2.188 1.00 0.00 H new ATOM 0 HB VAL A 49 -1.135 -5.790 2.510 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -1.919 -8.066 1.891 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -0.880 -7.381 0.619 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -0.230 -8.604 1.736 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -1.520 -7.478 4.286 1.00 0.00 H new ATOM 0 HG22 VAL A 49 0.167 -8.024 4.133 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -0.188 -6.383 4.723 1.00 0.00 H new ATOM 799 N CYS A 50 1.589 -6.164 -0.102 1.00 0.00 N ATOM 800 CA CYS A 50 1.642 -5.569 -1.470 1.00 0.00 C ATOM 801 C CYS A 50 0.332 -5.848 -2.214 1.00 0.00 C ATOM 802 O CYS A 50 -0.406 -6.753 -1.875 1.00 0.00 O ATOM 803 CB CYS A 50 2.801 -6.279 -2.176 1.00 0.00 C ATOM 804 SG CYS A 50 4.376 -5.529 -1.687 1.00 0.00 S ATOM 0 H CYS A 50 2.047 -7.070 -0.007 1.00 0.00 H new ATOM 0 HA CYS A 50 1.780 -4.488 -1.439 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.799 -7.339 -1.921 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.676 -6.211 -3.257 1.00 0.00 H new ATOM 809 N THR A 51 0.043 -5.085 -3.231 1.00 0.00 N ATOM 810 CA THR A 51 -1.212 -5.311 -4.004 1.00 0.00 C ATOM 811 C THR A 51 -1.099 -4.657 -5.384 1.00 0.00 C ATOM 812 O THR A 51 -0.073 -4.115 -5.740 1.00 0.00 O ATOM 813 CB THR A 51 -2.325 -4.654 -3.183 1.00 0.00 C ATOM 814 OG1 THR A 51 -1.793 -3.565 -2.441 1.00 0.00 O ATOM 815 CG2 THR A 51 -2.925 -5.683 -2.224 1.00 0.00 C ATOM 0 H THR A 51 0.622 -4.313 -3.561 1.00 0.00 H new ATOM 0 HA THR A 51 -1.410 -6.371 -4.165 1.00 0.00 H new ATOM 0 HB THR A 51 -3.101 -4.286 -3.854 1.00 0.00 H new ATOM 0 HG1 THR A 51 -1.142 -3.081 -2.991 1.00 0.00 H new ATOM 0 HG21 THR A 51 -3.717 -5.216 -1.639 1.00 0.00 H new ATOM 0 HG22 THR A 51 -3.337 -6.515 -2.795 1.00 0.00 H new ATOM 0 HG23 THR A 51 -2.149 -6.052 -1.554 1.00 0.00 H new ATOM 823 N HIS A 52 -2.144 -4.706 -6.164 1.00 0.00 N ATOM 824 CA HIS A 52 -2.087 -4.090 -7.516 1.00 0.00 C ATOM 825 C HIS A 52 -3.128 -2.969 -7.639 1.00 0.00 C ATOM 826 O HIS A 52 -4.218 -3.080 -7.114 1.00 0.00 O ATOM 827 CB HIS A 52 -2.408 -5.228 -8.484 1.00 0.00 C ATOM 828 CG HIS A 52 -1.484 -5.156 -9.666 1.00 0.00 C ATOM 829 ND1 HIS A 52 -0.127 -4.912 -9.530 1.00 0.00 N ATOM 830 CD2 HIS A 52 -1.707 -5.292 -11.014 1.00 0.00 C ATOM 831 CE1 HIS A 52 0.411 -4.910 -10.763 1.00 0.00 C ATOM 832 NE2 HIS A 52 -0.509 -5.136 -11.706 1.00 0.00 N ATOM 0 H HIS A 52 -3.032 -5.145 -5.923 1.00 0.00 H new ATOM 0 HA HIS A 52 -1.115 -3.641 -7.721 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -2.298 -6.189 -7.981 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -3.444 -5.157 -8.814 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -2.666 -5.490 -11.469 1.00 0.00 H new ATOM 0 HE1 HIS A 52 1.459 -4.746 -10.966 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -0.365 -5.184 -12.715 1.00 0.00 H new ATOM 840 N PRO A 53 -2.760 -1.920 -8.336 1.00 0.00 N ATOM 841 CA PRO A 53 -3.685 -0.776 -8.528 1.00 0.00 C ATOM 842 C PRO A 53 -4.790 -1.141 -9.525 1.00 0.00 C ATOM 843 O PRO A 53 -5.816 -0.493 -9.592 1.00 0.00 O ATOM 844 CB PRO A 53 -2.788 0.321 -9.095 1.00 0.00 C ATOM 845 CG PRO A 53 -1.653 -0.403 -9.746 1.00 0.00 C ATOM 846 CD PRO A 53 -1.468 -1.700 -9.002 1.00 0.00 C ATOM 0 HA PRO A 53 -4.189 -0.477 -7.609 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -3.326 0.938 -9.814 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -2.432 0.986 -8.308 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -1.869 -0.590 -10.798 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -0.743 0.195 -9.709 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -1.225 -2.518 -9.681 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -0.654 -1.633 -8.280 1.00 0.00 H new ATOM 854 N ARG A 54 -4.586 -2.170 -10.304 1.00 0.00 N ATOM 855 CA ARG A 54 -5.622 -2.572 -11.299 1.00 0.00 C ATOM 856 C ARG A 54 -6.922 -2.966 -10.592 1.00 0.00 C ATOM 857 O ARG A 54 -8.005 -2.699 -11.073 1.00 0.00 O ATOM 858 CB ARG A 54 -5.023 -3.777 -12.026 1.00 0.00 C ATOM 859 CG ARG A 54 -4.323 -3.306 -13.302 1.00 0.00 C ATOM 860 CD ARG A 54 -2.948 -2.735 -12.949 1.00 0.00 C ATOM 861 NE ARG A 54 -2.436 -2.154 -14.220 1.00 0.00 N ATOM 862 CZ ARG A 54 -1.151 -2.040 -14.414 1.00 0.00 C ATOM 863 NH1 ARG A 54 -0.429 -1.321 -13.598 1.00 0.00 N ATOM 864 NH2 ARG A 54 -0.587 -2.645 -15.424 1.00 0.00 N ATOM 0 H ARG A 54 -3.747 -2.749 -10.294 1.00 0.00 H new ATOM 0 HA ARG A 54 -5.870 -1.760 -11.983 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -4.313 -4.291 -11.377 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -5.807 -4.494 -12.272 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -4.215 -4.138 -13.998 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -4.926 -2.548 -13.802 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -3.024 -1.976 -12.170 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -2.282 -3.512 -12.573 1.00 0.00 H new ATOM 0 HE ARG A 54 -3.090 -1.845 -14.939 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -0.870 -0.848 -12.809 1.00 0.00 H new ATOM 0 HH12 ARG A 54 0.576 -1.232 -13.750 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -1.151 -3.207 -16.062 1.00 0.00 H new ATOM 0 HH22 ARG A 54 0.418 -2.556 -15.576 1.00 0.00 H new ATOM 878 N LYS A 55 -6.824 -3.602 -9.458 1.00 0.00 N ATOM 879 CA LYS A 55 -8.057 -4.013 -8.726 1.00 0.00 C ATOM 880 C LYS A 55 -8.773 -2.786 -8.158 1.00 0.00 C ATOM 881 O LYS A 55 -8.184 -1.974 -7.471 1.00 0.00 O ATOM 882 CB LYS A 55 -7.566 -4.919 -7.598 1.00 0.00 C ATOM 883 CG LYS A 55 -7.942 -6.369 -7.905 1.00 0.00 C ATOM 884 CD LYS A 55 -6.674 -7.221 -7.977 1.00 0.00 C ATOM 885 CE LYS A 55 -5.958 -6.960 -9.305 1.00 0.00 C ATOM 886 NZ LYS A 55 -6.400 -8.063 -10.201 1.00 0.00 N ATOM 0 H LYS A 55 -5.945 -3.855 -9.006 1.00 0.00 H new ATOM 0 HA LYS A 55 -8.770 -4.521 -9.375 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -6.485 -4.828 -7.489 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -8.009 -4.610 -6.651 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -8.608 -6.754 -7.133 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -8.483 -6.423 -8.849 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -6.014 -6.982 -7.143 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -6.928 -8.278 -7.890 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -6.227 -5.986 -9.714 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -4.875 -6.964 -9.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -5.951 -7.954 -11.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -6.124 -8.977 -9.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -7.434 -8.030 -10.309 1.00 0.00 H new ATOM 900 N LYS A 56 -10.039 -2.644 -8.440 1.00 0.00 N ATOM 901 CA LYS A 56 -10.791 -1.468 -7.918 1.00 0.00 C ATOM 902 C LYS A 56 -10.825 -1.490 -6.388 1.00 0.00 C ATOM 903 O LYS A 56 -10.707 -0.468 -5.743 1.00 0.00 O ATOM 904 CB LYS A 56 -12.203 -1.615 -8.485 1.00 0.00 C ATOM 905 CG LYS A 56 -12.818 -0.229 -8.685 1.00 0.00 C ATOM 906 CD LYS A 56 -12.192 0.436 -9.913 1.00 0.00 C ATOM 907 CE LYS A 56 -12.710 -0.244 -11.181 1.00 0.00 C ATOM 908 NZ LYS A 56 -11.493 -0.518 -11.995 1.00 0.00 N ATOM 0 H LYS A 56 -10.585 -3.291 -9.009 1.00 0.00 H new ATOM 0 HA LYS A 56 -10.329 -0.525 -8.210 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -12.172 -2.151 -9.433 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -12.820 -2.204 -7.806 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -13.897 -0.314 -8.815 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -12.651 0.386 -7.801 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -12.439 1.498 -9.930 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -11.106 0.362 -9.866 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -13.243 -1.165 -10.945 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -13.407 0.400 -11.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -11.767 -0.985 -12.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -11.010 0.378 -12.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -10.851 -1.138 -11.462 1.00 0.00 H new ATOM 922 N TRP A 57 -10.987 -2.644 -5.799 1.00 0.00 N ATOM 923 CA TRP A 57 -11.030 -2.713 -4.312 1.00 0.00 C ATOM 924 C TRP A 57 -9.754 -2.082 -3.726 1.00 0.00 C ATOM 925 O TRP A 57 -9.764 -1.516 -2.652 1.00 0.00 O ATOM 926 CB TRP A 57 -11.174 -4.218 -3.982 1.00 0.00 C ATOM 927 CG TRP A 57 -9.846 -4.856 -3.691 1.00 0.00 C ATOM 928 CD1 TRP A 57 -9.122 -5.590 -4.567 1.00 0.00 C ATOM 929 CD2 TRP A 57 -9.083 -4.826 -2.451 1.00 0.00 C ATOM 930 NE1 TRP A 57 -7.961 -6.010 -3.944 1.00 0.00 N ATOM 931 CE2 TRP A 57 -7.890 -5.562 -2.639 1.00 0.00 C ATOM 932 CE3 TRP A 57 -9.307 -4.234 -1.195 1.00 0.00 C ATOM 933 CZ2 TRP A 57 -6.953 -5.707 -1.615 1.00 0.00 C ATOM 934 CZ3 TRP A 57 -8.366 -4.378 -0.163 1.00 0.00 C ATOM 935 CH2 TRP A 57 -7.190 -5.113 -0.373 1.00 0.00 C ATOM 0 H TRP A 57 -11.091 -3.537 -6.281 1.00 0.00 H new ATOM 0 HA TRP A 57 -11.857 -2.154 -3.874 1.00 0.00 H new ATOM 0 HB2 TRP A 57 -11.832 -4.340 -3.121 1.00 0.00 H new ATOM 0 HB3 TRP A 57 -11.647 -4.730 -4.820 1.00 0.00 H new ATOM 0 HD1 TRP A 57 -9.404 -5.812 -5.586 1.00 0.00 H new ATOM 0 HE1 TRP A 57 -7.245 -6.581 -4.393 1.00 0.00 H new ATOM 0 HE3 TRP A 57 -10.209 -3.665 -1.023 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 -6.050 -6.275 -1.782 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 -8.549 -3.920 0.798 1.00 0.00 H new ATOM 0 HH2 TRP A 57 -6.469 -5.220 0.424 1.00 0.00 H new ATOM 946 N VAL A 58 -8.659 -2.170 -4.437 1.00 0.00 N ATOM 947 CA VAL A 58 -7.390 -1.568 -3.933 1.00 0.00 C ATOM 948 C VAL A 58 -7.503 -0.044 -3.943 1.00 0.00 C ATOM 949 O VAL A 58 -7.260 0.614 -2.951 1.00 0.00 O ATOM 950 CB VAL A 58 -6.316 -2.027 -4.916 1.00 0.00 C ATOM 951 CG1 VAL A 58 -4.980 -1.375 -4.560 1.00 0.00 C ATOM 952 CG2 VAL A 58 -6.177 -3.547 -4.844 1.00 0.00 C ATOM 0 H VAL A 58 -8.590 -2.632 -5.344 1.00 0.00 H new ATOM 0 HA VAL A 58 -7.162 -1.871 -2.911 1.00 0.00 H new ATOM 0 HB VAL A 58 -6.602 -1.734 -5.926 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -4.215 -1.705 -5.263 1.00 0.00 H new ATOM 0 HG12 VAL A 58 -5.079 -0.291 -4.613 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -4.692 -1.664 -3.549 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -5.410 -3.876 -5.546 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -5.893 -3.839 -3.833 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -7.128 -4.012 -5.102 1.00 0.00 H new ATOM 962 N GLN A 59 -7.888 0.522 -5.055 1.00 0.00 N ATOM 963 CA GLN A 59 -8.034 2.000 -5.123 1.00 0.00 C ATOM 964 C GLN A 59 -9.014 2.447 -4.043 1.00 0.00 C ATOM 965 O GLN A 59 -8.990 3.573 -3.587 1.00 0.00 O ATOM 966 CB GLN A 59 -8.598 2.285 -6.515 1.00 0.00 C ATOM 967 CG GLN A 59 -7.505 2.065 -7.564 1.00 0.00 C ATOM 968 CD GLN A 59 -6.710 3.359 -7.752 1.00 0.00 C ATOM 969 OE1 GLN A 59 -5.977 3.768 -6.874 1.00 0.00 O ATOM 970 NE2 GLN A 59 -6.827 4.026 -8.867 1.00 0.00 N ATOM 0 H GLN A 59 -8.107 0.023 -5.917 1.00 0.00 H new ATOM 0 HA GLN A 59 -7.095 2.529 -4.962 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -9.447 1.631 -6.716 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -8.966 3.310 -6.567 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -6.841 1.260 -7.249 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -7.951 1.759 -8.510 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -7.442 3.683 -9.604 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -6.303 4.891 -9.001 1.00 0.00 H new ATOM 979 N LYS A 60 -9.873 1.559 -3.622 1.00 0.00 N ATOM 980 CA LYS A 60 -10.849 1.914 -2.564 1.00 0.00 C ATOM 981 C LYS A 60 -10.155 1.902 -1.202 1.00 0.00 C ATOM 982 O LYS A 60 -10.436 2.714 -0.344 1.00 0.00 O ATOM 983 CB LYS A 60 -11.921 0.827 -2.633 1.00 0.00 C ATOM 984 CG LYS A 60 -12.959 1.061 -1.534 1.00 0.00 C ATOM 985 CD LYS A 60 -13.830 -0.187 -1.381 1.00 0.00 C ATOM 986 CE LYS A 60 -15.300 0.188 -1.577 1.00 0.00 C ATOM 987 NZ LYS A 60 -16.042 -0.643 -0.588 1.00 0.00 N ATOM 0 H LYS A 60 -9.938 0.602 -3.969 1.00 0.00 H new ATOM 0 HA LYS A 60 -11.275 2.908 -2.701 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -12.403 0.838 -3.611 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -11.465 -0.156 -2.514 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -12.461 1.288 -0.591 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -13.579 1.922 -1.782 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -13.536 -0.940 -2.112 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -13.684 -0.626 -0.394 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -15.463 1.251 -1.401 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -15.629 -0.021 -2.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -17.060 -0.443 -0.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -15.873 -1.650 -0.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -15.712 -0.417 0.372 1.00 0.00 H new ATOM 1001 N TYR A 61 -9.241 0.988 -0.999 1.00 0.00 N ATOM 1002 CA TYR A 61 -8.530 0.936 0.309 1.00 0.00 C ATOM 1003 C TYR A 61 -7.478 2.044 0.372 1.00 0.00 C ATOM 1004 O TYR A 61 -7.078 2.471 1.436 1.00 0.00 O ATOM 1005 CB TYR A 61 -7.873 -0.443 0.351 1.00 0.00 C ATOM 1006 CG TYR A 61 -8.721 -1.375 1.183 1.00 0.00 C ATOM 1007 CD1 TYR A 61 -10.048 -1.630 0.814 1.00 0.00 C ATOM 1008 CD2 TYR A 61 -8.183 -1.982 2.324 1.00 0.00 C ATOM 1009 CE1 TYR A 61 -10.836 -2.492 1.585 1.00 0.00 C ATOM 1010 CE2 TYR A 61 -8.972 -2.844 3.096 1.00 0.00 C ATOM 1011 CZ TYR A 61 -10.298 -3.099 2.727 1.00 0.00 C ATOM 1012 OH TYR A 61 -11.075 -3.948 3.488 1.00 0.00 O ATOM 0 H TYR A 61 -8.959 0.281 -1.678 1.00 0.00 H new ATOM 0 HA TYR A 61 -9.200 1.086 1.156 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -7.763 -0.837 -0.659 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -6.871 -0.369 0.775 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -10.463 -1.161 -0.066 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -7.160 -1.786 2.609 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -11.859 -2.689 1.300 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -8.557 -3.312 3.976 1.00 0.00 H new ATOM 0 HH TYR A 61 -10.559 -4.259 4.261 1.00 0.00 H new ATOM 1022 N ILE A 62 -7.034 2.520 -0.760 1.00 0.00 N ATOM 1023 CA ILE A 62 -6.016 3.609 -0.762 1.00 0.00 C ATOM 1024 C ILE A 62 -6.692 4.949 -0.467 1.00 0.00 C ATOM 1025 O ILE A 62 -6.195 5.756 0.293 1.00 0.00 O ATOM 1026 CB ILE A 62 -5.431 3.604 -2.175 1.00 0.00 C ATOM 1027 CG1 ILE A 62 -4.729 2.270 -2.434 1.00 0.00 C ATOM 1028 CG2 ILE A 62 -4.420 4.743 -2.314 1.00 0.00 C ATOM 1029 CD1 ILE A 62 -4.350 2.172 -3.912 1.00 0.00 C ATOM 0 H ILE A 62 -7.332 2.202 -1.682 1.00 0.00 H new ATOM 0 HA ILE A 62 -5.246 3.461 -0.005 1.00 0.00 H new ATOM 0 HB ILE A 62 -6.235 3.739 -2.898 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -3.837 2.190 -1.813 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -5.384 1.443 -2.160 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -4.003 4.739 -3.321 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -4.917 5.695 -2.131 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -3.617 4.608 -1.589 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -3.850 1.221 -4.097 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -5.250 2.233 -4.523 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -3.679 2.991 -4.171 1.00 0.00 H new ATOM 1041 N SER A 63 -7.828 5.188 -1.064 1.00 0.00 N ATOM 1042 CA SER A 63 -8.545 6.471 -0.819 1.00 0.00 C ATOM 1043 C SER A 63 -9.188 6.458 0.570 1.00 0.00 C ATOM 1044 O SER A 63 -9.431 7.490 1.163 1.00 0.00 O ATOM 1045 CB SER A 63 -9.617 6.537 -1.907 1.00 0.00 C ATOM 1046 OG SER A 63 -9.015 6.308 -3.175 1.00 0.00 O ATOM 0 H SER A 63 -8.290 4.550 -1.711 1.00 0.00 H new ATOM 0 HA SER A 63 -7.878 7.332 -0.852 1.00 0.00 H new ATOM 0 HB2 SER A 63 -10.389 5.791 -1.718 1.00 0.00 H new ATOM 0 HB3 SER A 63 -10.105 7.512 -1.894 1.00 0.00 H new ATOM 0 HG SER A 63 -8.987 5.345 -3.355 1.00 0.00 H new ATOM 1052 N LEU A 64 -9.467 5.295 1.093 1.00 0.00 N ATOM 1053 CA LEU A 64 -10.094 5.214 2.443 1.00 0.00 C ATOM 1054 C LEU A 64 -9.021 5.306 3.533 1.00 0.00 C ATOM 1055 O LEU A 64 -9.138 6.074 4.467 1.00 0.00 O ATOM 1056 CB LEU A 64 -10.781 3.849 2.481 1.00 0.00 C ATOM 1057 CG LEU A 64 -12.225 3.987 1.992 1.00 0.00 C ATOM 1058 CD1 LEU A 64 -12.808 2.598 1.728 1.00 0.00 C ATOM 1059 CD2 LEU A 64 -13.060 4.695 3.060 1.00 0.00 C ATOM 0 H LEU A 64 -9.288 4.397 0.644 1.00 0.00 H new ATOM 0 HA LEU A 64 -10.796 6.028 2.620 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -10.240 3.141 1.853 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -10.766 3.451 3.496 1.00 0.00 H new ATOM 0 HG LEU A 64 -12.243 4.570 1.071 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -13.836 2.695 1.380 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -12.213 2.092 0.967 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -12.790 2.015 2.649 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -14.088 4.793 2.712 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -13.043 4.112 3.981 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -12.645 5.685 3.249 1.00 0.00 H new ATOM 1071 N LEU A 65 -7.980 4.524 3.426 1.00 0.00 N ATOM 1072 CA LEU A 65 -6.905 4.568 4.463 1.00 0.00 C ATOM 1073 C LEU A 65 -6.438 6.008 4.691 1.00 0.00 C ATOM 1074 O LEU A 65 -6.141 6.406 5.799 1.00 0.00 O ATOM 1075 CB LEU A 65 -5.762 3.721 3.894 1.00 0.00 C ATOM 1076 CG LEU A 65 -5.785 2.329 4.531 1.00 0.00 C ATOM 1077 CD1 LEU A 65 -4.623 1.498 3.985 1.00 0.00 C ATOM 1078 CD2 LEU A 65 -5.638 2.462 6.046 1.00 0.00 C ATOM 0 H LEU A 65 -7.827 3.858 2.669 1.00 0.00 H new ATOM 0 HA LEU A 65 -7.253 4.192 5.425 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -5.862 3.638 2.812 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -4.805 4.205 4.090 1.00 0.00 H new ATOM 0 HG LEU A 65 -6.729 1.838 4.294 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -4.640 0.507 4.439 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -4.720 1.404 2.903 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -3.680 1.990 4.223 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -5.654 1.472 6.501 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -4.693 2.953 6.278 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -6.462 3.056 6.441 1.00 0.00 H new