USER MOD reduce.3.24.130724 H: found=0, std=0, add=479, rem=0, adj=14 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 Single : A 13 GLN : amide:sc= -0.45 X(o=-0.45,f=-0.52) USER MOD Single : A 14 TYR OH : rot 150:sc= -0.814 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -0.61 X(o=-0.61,f=-0.2) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= -1.15 USER MOD Single : A 26 SER OG : rot 180:sc= -2.47! USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 80:sc= 0.999 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -1.62! C(o=-1.6!,f=-12!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -0.0804 K(o=-0.08,f=-2.2!) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 142:sc= -0.768 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 30:sc= 0.843 USER MOD Single : A 52 HIS : no HD1:sc= -0.822 K(o=-0.82,f=-3.5!) 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= -0.0923 X(o=-0.092,f=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 TYR OH : rot 171:sc= 1.22 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N CYS A 10 9.301 -1.278 -3.980 1.00 0.00 N ATOM 138 CA CYS A 10 8.688 -2.024 -5.116 1.00 0.00 C ATOM 139 C CYS A 10 7.829 -3.178 -4.590 1.00 0.00 C ATOM 140 O CYS A 10 7.718 -3.390 -3.399 1.00 0.00 O ATOM 141 CB CYS A 10 9.871 -2.560 -5.923 1.00 0.00 C ATOM 142 SG CYS A 10 10.951 -1.192 -6.418 1.00 0.00 S ATOM 0 HA CYS A 10 8.036 -1.393 -5.720 1.00 0.00 H new ATOM 0 HB2 CYS A 10 10.432 -3.280 -5.328 1.00 0.00 H new ATOM 0 HB3 CYS A 10 9.511 -3.088 -6.806 1.00 0.00 H new ATOM 147 N CYS A 11 7.220 -3.925 -5.471 1.00 0.00 N ATOM 148 CA CYS A 11 6.368 -5.064 -5.021 1.00 0.00 C ATOM 149 C CYS A 11 6.703 -6.324 -5.824 1.00 0.00 C ATOM 150 O CYS A 11 7.362 -6.268 -6.843 1.00 0.00 O ATOM 151 CB CYS A 11 4.931 -4.623 -5.303 1.00 0.00 C ATOM 152 SG CYS A 11 4.253 -3.788 -3.847 1.00 0.00 S ATOM 0 H CYS A 11 7.275 -3.796 -6.481 1.00 0.00 H new ATOM 0 HA CYS A 11 6.524 -5.302 -3.969 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.908 -3.953 -6.162 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.318 -5.488 -5.557 1.00 0.00 H new ATOM 157 N PHE A 12 6.245 -7.460 -5.376 1.00 0.00 N ATOM 158 CA PHE A 12 6.523 -8.724 -6.110 1.00 0.00 C ATOM 159 C PHE A 12 5.333 -9.676 -5.969 1.00 0.00 C ATOM 160 O PHE A 12 4.851 -10.232 -6.937 1.00 0.00 O ATOM 161 CB PHE A 12 7.769 -9.309 -5.443 1.00 0.00 C ATOM 162 CG PHE A 12 8.962 -9.113 -6.348 1.00 0.00 C ATOM 163 CD1 PHE A 12 9.596 -7.867 -6.410 1.00 0.00 C ATOM 164 CD2 PHE A 12 9.433 -10.178 -7.125 1.00 0.00 C ATOM 165 CE1 PHE A 12 10.702 -7.685 -7.249 1.00 0.00 C ATOM 166 CE2 PHE A 12 10.539 -9.996 -7.964 1.00 0.00 C ATOM 167 CZ PHE A 12 11.174 -8.750 -8.026 1.00 0.00 C ATOM 0 H PHE A 12 5.687 -7.567 -4.529 1.00 0.00 H new ATOM 0 HA PHE A 12 6.679 -8.562 -7.177 1.00 0.00 H new ATOM 0 HB2 PHE A 12 7.943 -8.823 -4.483 1.00 0.00 H new ATOM 0 HB3 PHE A 12 7.622 -10.370 -5.241 1.00 0.00 H new ATOM 0 HD1 PHE A 12 9.232 -7.046 -5.811 1.00 0.00 H new ATOM 0 HD2 PHE A 12 8.943 -11.140 -7.077 1.00 0.00 H new ATOM 0 HE1 PHE A 12 11.191 -6.723 -7.297 1.00 0.00 H new ATOM 0 HE2 PHE A 12 10.902 -10.817 -8.564 1.00 0.00 H new ATOM 0 HZ PHE A 12 12.028 -8.610 -8.673 1.00 0.00 H new ATOM 177 N GLN A 13 4.850 -9.860 -4.770 1.00 0.00 N ATOM 178 CA GLN A 13 3.686 -10.764 -4.567 1.00 0.00 C ATOM 179 C GLN A 13 2.400 -9.937 -4.461 1.00 0.00 C ATOM 180 O GLN A 13 2.440 -8.730 -4.330 1.00 0.00 O ATOM 181 CB GLN A 13 3.973 -11.498 -3.253 1.00 0.00 C ATOM 182 CG GLN A 13 3.991 -10.498 -2.094 1.00 0.00 C ATOM 183 CD GLN A 13 2.735 -10.686 -1.240 1.00 0.00 C ATOM 184 OE1 GLN A 13 2.382 -11.796 -0.896 1.00 0.00 O ATOM 185 NE2 GLN A 13 2.043 -9.640 -0.880 1.00 0.00 N ATOM 0 H GLN A 13 5.213 -9.422 -3.923 1.00 0.00 H new ATOM 0 HA GLN A 13 3.549 -11.462 -5.393 1.00 0.00 H new ATOM 0 HB2 GLN A 13 3.213 -12.259 -3.077 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.931 -12.014 -3.316 1.00 0.00 H new ATOM 0 HG2 GLN A 13 4.883 -10.646 -1.486 1.00 0.00 H new ATOM 0 HG3 GLN A 13 4.033 -9.479 -2.479 1.00 0.00 H new ATOM 0 HE21 GLN A 13 2.340 -8.708 -1.169 1.00 0.00 H new ATOM 0 HE22 GLN A 13 1.205 -9.754 -0.309 1.00 0.00 H new ATOM 194 N TYR A 14 1.261 -10.572 -4.517 1.00 0.00 N ATOM 195 CA TYR A 14 -0.014 -9.809 -4.420 1.00 0.00 C ATOM 196 C TYR A 14 -1.126 -10.694 -3.848 1.00 0.00 C ATOM 197 O TYR A 14 -1.306 -11.825 -4.254 1.00 0.00 O ATOM 198 CB TYR A 14 -0.344 -9.399 -5.856 1.00 0.00 C ATOM 199 CG TYR A 14 0.703 -8.434 -6.359 1.00 0.00 C ATOM 200 CD1 TYR A 14 0.827 -7.167 -5.775 1.00 0.00 C ATOM 201 CD2 TYR A 14 1.551 -8.805 -7.410 1.00 0.00 C ATOM 202 CE1 TYR A 14 1.797 -6.272 -6.242 1.00 0.00 C ATOM 203 CE2 TYR A 14 2.520 -7.910 -7.877 1.00 0.00 C ATOM 204 CZ TYR A 14 2.645 -6.644 -7.293 1.00 0.00 C ATOM 205 OH TYR A 14 3.600 -5.761 -7.753 1.00 0.00 O ATOM 0 H TYR A 14 1.159 -11.581 -4.625 1.00 0.00 H new ATOM 0 HA TYR A 14 0.076 -8.947 -3.759 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -0.380 -10.280 -6.497 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -1.330 -8.935 -5.895 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.174 -6.880 -4.964 1.00 0.00 H new ATOM 0 HD2 TYR A 14 1.457 -9.782 -7.860 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.891 -5.295 -5.792 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.172 -8.196 -8.689 1.00 0.00 H new ATOM 0 HH TYR A 14 4.369 -6.261 -8.098 1.00 0.00 H new ATOM 215 N SER A 15 -1.876 -10.182 -2.910 1.00 0.00 N ATOM 216 CA SER A 15 -2.979 -10.985 -2.314 1.00 0.00 C ATOM 217 C SER A 15 -4.331 -10.460 -2.805 1.00 0.00 C ATOM 218 O SER A 15 -4.442 -9.341 -3.265 1.00 0.00 O ATOM 219 CB SER A 15 -2.841 -10.789 -0.805 1.00 0.00 C ATOM 220 OG SER A 15 -3.551 -11.820 -0.131 1.00 0.00 O ATOM 0 H SER A 15 -1.771 -9.241 -2.531 1.00 0.00 H new ATOM 0 HA SER A 15 -2.925 -12.038 -2.592 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.789 -10.809 -0.519 1.00 0.00 H new ATOM 0 HB3 SER A 15 -3.232 -9.813 -0.516 1.00 0.00 H new ATOM 0 HG SER A 15 -3.463 -11.698 0.837 1.00 0.00 H new ATOM 226 N HIS A 16 -5.360 -11.258 -2.717 1.00 0.00 N ATOM 227 CA HIS A 16 -6.699 -10.793 -3.184 1.00 0.00 C ATOM 228 C HIS A 16 -7.726 -10.899 -2.054 1.00 0.00 C ATOM 229 O HIS A 16 -8.586 -11.757 -2.061 1.00 0.00 O ATOM 230 CB HIS A 16 -7.066 -11.733 -4.333 1.00 0.00 C ATOM 231 CG HIS A 16 -7.800 -10.961 -5.395 1.00 0.00 C ATOM 232 ND1 HIS A 16 -8.327 -11.571 -6.523 1.00 0.00 N ATOM 233 CD2 HIS A 16 -8.103 -9.627 -5.515 1.00 0.00 C ATOM 234 CE1 HIS A 16 -8.913 -10.613 -7.266 1.00 0.00 C ATOM 235 NE2 HIS A 16 -8.805 -9.410 -6.696 1.00 0.00 N ATOM 0 H HIS A 16 -5.333 -12.207 -2.344 1.00 0.00 H new ATOM 0 HA HIS A 16 -6.685 -9.749 -3.498 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -6.165 -12.182 -4.752 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -7.688 -12.549 -3.965 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -7.837 -8.862 -4.801 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -9.410 -10.795 -8.208 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -9.161 -8.522 -7.051 1.00 0.00 H new ATOM 243 N LYS A 17 -7.648 -10.027 -1.085 1.00 0.00 N ATOM 244 CA LYS A 17 -8.624 -10.073 0.041 1.00 0.00 C ATOM 245 C LYS A 17 -8.593 -8.752 0.823 1.00 0.00 C ATOM 246 O LYS A 17 -7.553 -8.135 0.949 1.00 0.00 O ATOM 247 CB LYS A 17 -8.167 -11.238 0.922 1.00 0.00 C ATOM 248 CG LYS A 17 -6.706 -11.037 1.330 1.00 0.00 C ATOM 249 CD LYS A 17 -6.507 -11.525 2.767 1.00 0.00 C ATOM 250 CE LYS A 17 -6.453 -13.055 2.784 1.00 0.00 C ATOM 251 NZ LYS A 17 -7.368 -13.460 3.888 1.00 0.00 N ATOM 0 H LYS A 17 -6.951 -9.285 -1.025 1.00 0.00 H new ATOM 0 HA LYS A 17 -9.648 -10.210 -0.306 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.796 -11.303 1.810 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.277 -12.179 0.383 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.050 -11.585 0.654 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.437 -9.984 1.251 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.585 -11.113 3.178 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.323 -11.172 3.398 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.776 -13.472 1.830 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.439 -13.412 2.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.384 -14.497 3.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.032 -13.054 4.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.328 -13.112 3.689 1.00 0.00 H new ATOM 265 N PRO A 18 -9.739 -8.355 1.319 1.00 0.00 N ATOM 266 CA PRO A 18 -9.834 -7.090 2.089 1.00 0.00 C ATOM 267 C PRO A 18 -9.194 -7.248 3.471 1.00 0.00 C ATOM 268 O PRO A 18 -9.507 -8.156 4.214 1.00 0.00 O ATOM 269 CB PRO A 18 -11.336 -6.853 2.212 1.00 0.00 C ATOM 270 CG PRO A 18 -11.954 -8.209 2.084 1.00 0.00 C ATOM 271 CD PRO A 18 -11.040 -9.034 1.215 1.00 0.00 C ATOM 0 HA PRO A 18 -9.314 -6.262 1.608 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -11.586 -6.394 3.169 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -11.695 -6.181 1.433 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -12.074 -8.671 3.064 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -12.947 -8.139 1.640 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -10.981 -10.065 1.564 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -11.392 -9.066 0.184 1.00 0.00 H new ATOM 279 N LEU A 19 -8.302 -6.362 3.818 1.00 0.00 N ATOM 280 CA LEU A 19 -7.640 -6.446 5.151 1.00 0.00 C ATOM 281 C LEU A 19 -8.560 -5.847 6.222 1.00 0.00 C ATOM 282 O LEU A 19 -9.241 -4.873 5.971 1.00 0.00 O ATOM 283 CB LEU A 19 -6.367 -5.608 5.000 1.00 0.00 C ATOM 284 CG LEU A 19 -5.394 -5.920 6.138 1.00 0.00 C ATOM 285 CD1 LEU A 19 -4.835 -7.334 5.964 1.00 0.00 C ATOM 286 CD2 LEU A 19 -4.240 -4.914 6.107 1.00 0.00 C ATOM 0 H LEU A 19 -8.002 -5.581 3.234 1.00 0.00 H new ATOM 0 HA LEU A 19 -7.421 -7.470 5.454 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.896 -5.819 4.040 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.618 -4.547 5.006 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.918 -5.852 7.091 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -4.142 -7.554 6.776 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.654 -8.053 5.981 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -4.311 -7.403 5.011 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -3.544 -5.133 6.917 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.720 -4.987 5.152 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.634 -3.905 6.230 1.00 0.00 H new ATOM 298 N PRO A 20 -8.556 -6.444 7.389 1.00 0.00 N ATOM 299 CA PRO A 20 -9.409 -5.941 8.495 1.00 0.00 C ATOM 300 C PRO A 20 -8.943 -4.550 8.927 1.00 0.00 C ATOM 301 O PRO A 20 -7.911 -4.396 9.547 1.00 0.00 O ATOM 302 CB PRO A 20 -9.205 -6.974 9.604 1.00 0.00 C ATOM 303 CG PRO A 20 -7.882 -7.596 9.298 1.00 0.00 C ATOM 304 CD PRO A 20 -7.769 -7.616 7.797 1.00 0.00 C ATOM 0 HA PRO A 20 -10.459 -5.832 8.223 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -9.205 -6.505 10.588 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -10.002 -7.717 9.605 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.069 -7.022 9.743 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -7.821 -8.604 9.707 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.732 -7.539 7.470 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -8.169 -8.538 7.375 1.00 0.00 H new ATOM 312 N TRP A 21 -9.700 -3.537 8.588 1.00 0.00 N ATOM 313 CA TRP A 21 -9.317 -2.137 8.954 1.00 0.00 C ATOM 314 C TRP A 21 -8.827 -2.056 10.402 1.00 0.00 C ATOM 315 O TRP A 21 -8.035 -1.203 10.749 1.00 0.00 O ATOM 316 CB TRP A 21 -10.595 -1.322 8.761 1.00 0.00 C ATOM 317 CG TRP A 21 -10.879 -1.217 7.298 1.00 0.00 C ATOM 318 CD1 TRP A 21 -11.684 -2.050 6.600 1.00 0.00 C ATOM 319 CD2 TRP A 21 -10.365 -0.247 6.340 1.00 0.00 C ATOM 320 NE1 TRP A 21 -11.699 -1.652 5.275 1.00 0.00 N ATOM 321 CE2 TRP A 21 -10.902 -0.545 5.065 1.00 0.00 C ATOM 322 CE3 TRP A 21 -9.494 0.853 6.452 1.00 0.00 C ATOM 323 CZ2 TRP A 21 -10.587 0.219 3.941 1.00 0.00 C ATOM 324 CZ3 TRP A 21 -9.175 1.625 5.322 1.00 0.00 C ATOM 325 CH2 TRP A 21 -9.719 1.307 4.070 1.00 0.00 C ATOM 0 H TRP A 21 -10.574 -3.620 8.069 1.00 0.00 H new ATOM 0 HA TRP A 21 -8.495 -1.766 8.342 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -11.429 -1.800 9.275 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -10.479 -0.329 9.196 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -12.227 -2.889 7.010 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -12.234 -2.120 4.543 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -9.068 1.105 7.412 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -11.010 -0.028 2.979 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -8.507 2.468 5.419 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -9.467 1.903 3.205 1.00 0.00 H new ATOM 336 N THR A 22 -9.275 -2.941 11.247 1.00 0.00 N ATOM 337 CA THR A 22 -8.811 -2.913 12.661 1.00 0.00 C ATOM 338 C THR A 22 -7.282 -2.970 12.698 1.00 0.00 C ATOM 339 O THR A 22 -6.642 -2.352 13.525 1.00 0.00 O ATOM 340 CB THR A 22 -9.407 -4.166 13.296 1.00 0.00 C ATOM 341 OG1 THR A 22 -9.285 -5.255 12.392 1.00 0.00 O ATOM 342 CG2 THR A 22 -10.883 -3.927 13.614 1.00 0.00 C ATOM 0 H THR A 22 -9.940 -3.680 11.021 1.00 0.00 H new ATOM 0 HA THR A 22 -9.117 -2.008 13.187 1.00 0.00 H new ATOM 0 HB THR A 22 -8.873 -4.396 14.218 1.00 0.00 H new ATOM 0 HG1 THR A 22 -9.666 -6.062 12.798 1.00 0.00 H new ATOM 0 HG21 THR A 22 -11.307 -4.823 14.067 1.00 0.00 H new ATOM 0 HG22 THR A 22 -10.975 -3.091 14.307 1.00 0.00 H new ATOM 0 HG23 THR A 22 -11.421 -3.697 12.694 1.00 0.00 H new ATOM 350 N TRP A 23 -6.696 -3.708 11.795 1.00 0.00 N ATOM 351 CA TRP A 23 -5.214 -3.816 11.753 1.00 0.00 C ATOM 352 C TRP A 23 -4.648 -2.958 10.620 1.00 0.00 C ATOM 353 O TRP A 23 -3.458 -2.893 10.437 1.00 0.00 O ATOM 354 CB TRP A 23 -4.929 -5.296 11.476 1.00 0.00 C ATOM 355 CG TRP A 23 -4.947 -6.098 12.747 1.00 0.00 C ATOM 356 CD1 TRP A 23 -5.122 -5.603 13.998 1.00 0.00 C ATOM 357 CD2 TRP A 23 -4.781 -7.538 12.900 1.00 0.00 C ATOM 358 NE1 TRP A 23 -5.073 -6.649 14.903 1.00 0.00 N ATOM 359 CE2 TRP A 23 -4.866 -7.861 14.275 1.00 0.00 C ATOM 360 CE3 TRP A 23 -4.568 -8.586 11.985 1.00 0.00 C ATOM 361 CZ2 TRP A 23 -4.744 -9.175 14.727 1.00 0.00 C ATOM 362 CZ3 TRP A 23 -4.444 -9.911 12.437 1.00 0.00 C ATOM 363 CH2 TRP A 23 -4.532 -10.203 13.805 1.00 0.00 C ATOM 0 H TRP A 23 -7.187 -4.244 11.080 1.00 0.00 H new ATOM 0 HA TRP A 23 -4.756 -3.471 12.680 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -5.673 -5.689 10.784 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -3.958 -5.398 10.992 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -5.275 -4.563 14.247 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -5.177 -6.538 15.912 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.499 -8.371 10.929 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -4.813 -9.396 15.782 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -4.280 -10.708 11.727 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -4.436 -11.223 14.147 1.00 0.00 H new ATOM 374 N VAL A 24 -5.481 -2.300 9.857 1.00 0.00 N ATOM 375 CA VAL A 24 -4.948 -1.460 8.745 1.00 0.00 C ATOM 376 C VAL A 24 -4.560 -0.077 9.273 1.00 0.00 C ATOM 377 O VAL A 24 -5.166 0.439 10.191 1.00 0.00 O ATOM 378 CB VAL A 24 -6.081 -1.345 7.725 1.00 0.00 C ATOM 379 CG1 VAL A 24 -5.572 -0.603 6.488 1.00 0.00 C ATOM 380 CG2 VAL A 24 -6.548 -2.744 7.315 1.00 0.00 C ATOM 0 H VAL A 24 -6.496 -2.307 9.954 1.00 0.00 H new ATOM 0 HA VAL A 24 -4.056 -1.899 8.298 1.00 0.00 H new ATOM 0 HB VAL A 24 -6.914 -0.799 8.168 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -6.377 -0.519 5.758 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -5.236 0.394 6.774 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -4.740 -1.155 6.049 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -7.356 -2.659 6.588 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -5.716 -3.290 6.871 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -6.906 -3.280 8.194 1.00 0.00 H new ATOM 390 N ARG A 25 -3.551 0.525 8.705 1.00 0.00 N ATOM 391 CA ARG A 25 -3.127 1.871 9.184 1.00 0.00 C ATOM 392 C ARG A 25 -2.963 2.834 8.005 1.00 0.00 C ATOM 393 O ARG A 25 -3.295 4.000 8.099 1.00 0.00 O ATOM 394 CB ARG A 25 -1.785 1.638 9.877 1.00 0.00 C ATOM 395 CG ARG A 25 -1.403 2.882 10.683 1.00 0.00 C ATOM 396 CD ARG A 25 -0.193 2.568 11.565 1.00 0.00 C ATOM 397 NE ARG A 25 0.974 3.136 10.833 1.00 0.00 N ATOM 398 CZ ARG A 25 2.184 2.926 11.270 1.00 0.00 C ATOM 399 NH1 ARG A 25 2.415 2.872 12.554 1.00 0.00 N ATOM 400 NH2 ARG A 25 3.165 2.770 10.424 1.00 0.00 N ATOM 0 H ARG A 25 -3.004 0.145 7.933 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.862 2.319 9.853 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.849 0.771 10.535 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.015 1.420 9.137 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -1.171 3.707 10.010 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.243 3.200 11.300 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.297 3.018 12.552 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.081 1.494 11.714 1.00 0.00 H new ATOM 0 HE ARG A 25 0.826 3.690 9.989 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.648 2.994 13.216 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.362 2.708 12.895 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.985 2.812 9.421 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.112 2.606 10.766 1.00 0.00 H new ATOM 414 N SER A 26 -2.454 2.364 6.897 1.00 0.00 N ATOM 415 CA SER A 26 -2.272 3.269 5.722 1.00 0.00 C ATOM 416 C SER A 26 -1.749 2.482 4.520 1.00 0.00 C ATOM 417 O SER A 26 -1.832 1.271 4.473 1.00 0.00 O ATOM 418 CB SER A 26 -1.240 4.305 6.172 1.00 0.00 C ATOM 419 OG SER A 26 -0.066 3.637 6.615 1.00 0.00 O ATOM 0 H SER A 26 -2.158 1.399 6.754 1.00 0.00 H new ATOM 0 HA SER A 26 -3.209 3.733 5.414 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.001 4.978 5.349 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.649 4.917 6.976 1.00 0.00 H new ATOM 0 HG SER A 26 0.598 4.298 6.902 1.00 0.00 H new ATOM 425 N TYR A 27 -1.208 3.156 3.544 1.00 0.00 N ATOM 426 CA TYR A 27 -0.684 2.435 2.353 1.00 0.00 C ATOM 427 C TYR A 27 0.487 3.207 1.730 1.00 0.00 C ATOM 428 O TYR A 27 1.059 4.087 2.340 1.00 0.00 O ATOM 429 CB TYR A 27 -1.875 2.351 1.387 1.00 0.00 C ATOM 430 CG TYR A 27 -2.171 3.712 0.801 1.00 0.00 C ATOM 431 CD1 TYR A 27 -2.931 4.637 1.524 1.00 0.00 C ATOM 432 CD2 TYR A 27 -1.680 4.045 -0.466 1.00 0.00 C ATOM 433 CE1 TYR A 27 -3.201 5.897 0.979 1.00 0.00 C ATOM 434 CE2 TYR A 27 -1.949 5.304 -1.012 1.00 0.00 C ATOM 435 CZ TYR A 27 -2.710 6.231 -0.290 1.00 0.00 C ATOM 436 OH TYR A 27 -2.976 7.474 -0.828 1.00 0.00 O ATOM 0 H TYR A 27 -1.107 4.171 3.520 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.298 1.446 2.601 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -1.655 1.643 0.588 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.753 1.975 1.913 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -3.309 4.379 2.502 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.093 3.329 -1.023 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.788 6.612 1.536 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -1.570 5.561 -1.990 1.00 0.00 H new ATOM 0 HH TYR A 27 -2.561 7.543 -1.713 1.00 0.00 H new ATOM 446 N GLU A 28 0.840 2.883 0.514 1.00 0.00 N ATOM 447 CA GLU A 28 1.968 3.593 -0.163 1.00 0.00 C ATOM 448 C GLU A 28 2.171 3.026 -1.571 1.00 0.00 C ATOM 449 O GLU A 28 2.195 1.828 -1.769 1.00 0.00 O ATOM 450 CB GLU A 28 3.209 3.341 0.705 1.00 0.00 C ATOM 451 CG GLU A 28 3.348 1.846 1.007 1.00 0.00 C ATOM 452 CD GLU A 28 3.492 1.643 2.516 1.00 0.00 C ATOM 453 OE1 GLU A 28 4.350 2.283 3.100 1.00 0.00 O ATOM 454 OE2 GLU A 28 2.742 0.851 3.063 1.00 0.00 O ATOM 0 H GLU A 28 0.394 2.154 -0.043 1.00 0.00 H new ATOM 0 HA GLU A 28 1.771 4.660 -0.267 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.101 3.700 0.191 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.130 3.902 1.636 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.475 1.307 0.638 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.217 1.439 0.490 1.00 0.00 H new ATOM 461 N PHE A 29 2.310 3.878 -2.549 1.00 0.00 N ATOM 462 CA PHE A 29 2.503 3.388 -3.946 1.00 0.00 C ATOM 463 C PHE A 29 3.988 3.134 -4.225 1.00 0.00 C ATOM 464 O PHE A 29 4.854 3.753 -3.640 1.00 0.00 O ATOM 465 CB PHE A 29 1.980 4.517 -4.835 1.00 0.00 C ATOM 466 CG PHE A 29 1.242 3.929 -6.013 1.00 0.00 C ATOM 467 CD1 PHE A 29 1.940 3.204 -6.986 1.00 0.00 C ATOM 468 CD2 PHE A 29 -0.141 4.109 -6.133 1.00 0.00 C ATOM 469 CE1 PHE A 29 1.256 2.658 -8.078 1.00 0.00 C ATOM 470 CE2 PHE A 29 -0.826 3.563 -7.225 1.00 0.00 C ATOM 471 CZ PHE A 29 -0.128 2.838 -8.198 1.00 0.00 C ATOM 0 H PHE A 29 2.299 4.892 -2.443 1.00 0.00 H new ATOM 0 HA PHE A 29 1.983 2.447 -4.126 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.316 5.166 -4.264 1.00 0.00 H new ATOM 0 HB3 PHE A 29 2.809 5.134 -5.183 1.00 0.00 H new ATOM 0 HD1 PHE A 29 3.007 3.066 -6.894 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.680 4.669 -5.383 1.00 0.00 H new ATOM 0 HE1 PHE A 29 1.795 2.098 -8.828 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.893 3.701 -7.317 1.00 0.00 H new ATOM 0 HZ PHE A 29 -0.656 2.418 -9.041 1.00 0.00 H new ATOM 481 N THR A 30 4.286 2.230 -5.119 1.00 0.00 N ATOM 482 CA THR A 30 5.714 1.942 -5.441 1.00 0.00 C ATOM 483 C THR A 30 6.323 3.115 -6.214 1.00 0.00 C ATOM 484 O THR A 30 5.623 3.893 -6.832 1.00 0.00 O ATOM 485 CB THR A 30 5.682 0.687 -6.315 1.00 0.00 C ATOM 486 OG1 THR A 30 4.703 0.846 -7.333 1.00 0.00 O ATOM 487 CG2 THR A 30 5.335 -0.530 -5.455 1.00 0.00 C ATOM 0 H THR A 30 3.604 1.679 -5.640 1.00 0.00 H new ATOM 0 HA THR A 30 6.318 1.798 -4.545 1.00 0.00 H new ATOM 0 HB THR A 30 6.661 0.537 -6.771 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.070 1.395 -8.057 1.00 0.00 H new ATOM 0 HG21 THR A 30 5.313 -1.423 -6.080 1.00 0.00 H new ATOM 0 HG22 THR A 30 6.087 -0.651 -4.676 1.00 0.00 H new ATOM 0 HG23 THR A 30 4.357 -0.384 -4.996 1.00 0.00 H new ATOM 495 N SER A 31 7.620 3.248 -6.188 1.00 0.00 N ATOM 496 CA SER A 31 8.268 4.370 -6.924 1.00 0.00 C ATOM 497 C SER A 31 8.122 4.166 -8.435 1.00 0.00 C ATOM 498 O SER A 31 7.488 3.232 -8.885 1.00 0.00 O ATOM 499 CB SER A 31 9.740 4.315 -6.516 1.00 0.00 C ATOM 500 OG SER A 31 10.260 5.637 -6.456 1.00 0.00 O ATOM 0 H SER A 31 8.259 2.629 -5.689 1.00 0.00 H new ATOM 0 HA SER A 31 7.816 5.333 -6.688 1.00 0.00 H new ATOM 0 HB2 SER A 31 9.843 3.827 -5.547 1.00 0.00 H new ATOM 0 HB3 SER A 31 10.306 3.721 -7.233 1.00 0.00 H new ATOM 0 HG SER A 31 11.204 5.606 -6.193 1.00 0.00 H new ATOM 506 N ASN A 32 8.700 5.033 -9.220 1.00 0.00 N ATOM 507 CA ASN A 32 8.591 4.888 -10.700 1.00 0.00 C ATOM 508 C ASN A 32 9.711 3.987 -11.229 1.00 0.00 C ATOM 509 O ASN A 32 9.608 3.415 -12.295 1.00 0.00 O ATOM 510 CB ASN A 32 8.738 6.308 -11.250 1.00 0.00 C ATOM 511 CG ASN A 32 10.087 6.890 -10.819 1.00 0.00 C ATOM 512 OD1 ASN A 32 10.764 6.329 -9.982 1.00 0.00 O ATOM 513 ND2 ASN A 32 10.505 8.001 -11.359 1.00 0.00 N ATOM 0 H ASN A 32 9.243 5.835 -8.901 1.00 0.00 H new ATOM 0 HA ASN A 32 7.649 4.430 -11.001 1.00 0.00 H new ATOM 0 HB2 ASN A 32 8.667 6.297 -12.338 1.00 0.00 H new ATOM 0 HB3 ASN A 32 7.926 6.936 -10.884 1.00 0.00 H new ATOM 0 HD21 ASN A 32 11.401 8.399 -11.078 1.00 0.00 H new ATOM 0 HD22 ASN A 32 9.936 8.472 -12.062 1.00 0.00 H new ATOM 520 N SER A 33 10.780 3.858 -10.492 1.00 0.00 N ATOM 521 CA SER A 33 11.903 2.997 -10.953 1.00 0.00 C ATOM 522 C SER A 33 11.814 1.615 -10.300 1.00 0.00 C ATOM 523 O SER A 33 12.811 1.029 -9.925 1.00 0.00 O ATOM 524 CB SER A 33 13.169 3.723 -10.503 1.00 0.00 C ATOM 525 OG SER A 33 13.725 4.425 -11.609 1.00 0.00 O ATOM 0 H SER A 33 10.923 4.312 -9.590 1.00 0.00 H new ATOM 0 HA SER A 33 11.886 2.839 -12.031 1.00 0.00 H new ATOM 0 HB2 SER A 33 12.937 4.418 -9.696 1.00 0.00 H new ATOM 0 HB3 SER A 33 13.892 3.008 -10.110 1.00 0.00 H new ATOM 0 HG SER A 33 14.537 4.894 -11.324 1.00 0.00 H new ATOM 531 N CYS A 34 10.627 1.089 -10.164 1.00 0.00 N ATOM 532 CA CYS A 34 10.475 -0.256 -9.538 1.00 0.00 C ATOM 533 C CYS A 34 10.292 -1.323 -10.622 1.00 0.00 C ATOM 534 O CYS A 34 9.846 -1.039 -11.715 1.00 0.00 O ATOM 535 CB CYS A 34 9.218 -0.152 -8.673 1.00 0.00 C ATOM 536 SG CYS A 34 9.684 0.279 -6.978 1.00 0.00 S ATOM 0 H CYS A 34 9.757 1.532 -10.459 1.00 0.00 H new ATOM 0 HA CYS A 34 11.349 -0.541 -8.953 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.546 0.603 -9.080 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.678 -1.099 -8.683 1.00 0.00 H new ATOM 541 N SER A 35 10.633 -2.546 -10.326 1.00 0.00 N ATOM 542 CA SER A 35 10.477 -3.627 -11.342 1.00 0.00 C ATOM 543 C SER A 35 9.000 -3.802 -11.705 1.00 0.00 C ATOM 544 O SER A 35 8.666 -4.276 -12.773 1.00 0.00 O ATOM 545 CB SER A 35 11.016 -4.887 -10.665 1.00 0.00 C ATOM 546 OG SER A 35 11.669 -5.696 -11.633 1.00 0.00 O ATOM 0 H SER A 35 11.012 -2.845 -9.427 1.00 0.00 H new ATOM 0 HA SER A 35 11.007 -3.404 -12.268 1.00 0.00 H new ATOM 0 HB2 SER A 35 11.712 -4.618 -9.870 1.00 0.00 H new ATOM 0 HB3 SER A 35 10.201 -5.442 -10.201 1.00 0.00 H new ATOM 0 HG SER A 35 12.018 -6.504 -11.202 1.00 0.00 H new ATOM 552 N GLN A 36 8.112 -3.425 -10.824 1.00 0.00 N ATOM 553 CA GLN A 36 6.659 -3.572 -11.124 1.00 0.00 C ATOM 554 C GLN A 36 5.843 -2.548 -10.329 1.00 0.00 C ATOM 555 O GLN A 36 5.950 -2.454 -9.122 1.00 0.00 O ATOM 556 CB GLN A 36 6.306 -4.994 -10.686 1.00 0.00 C ATOM 557 CG GLN A 36 4.860 -5.306 -11.080 1.00 0.00 C ATOM 558 CD GLN A 36 4.813 -5.736 -12.547 1.00 0.00 C ATOM 559 OE1 GLN A 36 5.821 -5.740 -13.225 1.00 0.00 O ATOM 560 NE2 GLN A 36 3.674 -6.101 -13.071 1.00 0.00 N ATOM 0 H GLN A 36 8.330 -3.023 -9.912 1.00 0.00 H new ATOM 0 HA GLN A 36 6.438 -3.402 -12.178 1.00 0.00 H new ATOM 0 HB2 GLN A 36 6.984 -5.709 -11.153 1.00 0.00 H new ATOM 0 HB3 GLN A 36 6.430 -5.095 -9.608 1.00 0.00 H new ATOM 0 HG2 GLN A 36 4.461 -6.097 -10.445 1.00 0.00 H new ATOM 0 HG3 GLN A 36 4.233 -4.428 -10.927 1.00 0.00 H new ATOM 0 HE21 GLN A 36 2.827 -6.098 -12.503 1.00 0.00 H new ATOM 0 HE22 GLN A 36 3.631 -6.389 -14.049 1.00 0.00 H new ATOM 569 N ARG A 37 5.026 -1.781 -10.999 1.00 0.00 N ATOM 570 CA ARG A 37 4.198 -0.763 -10.286 1.00 0.00 C ATOM 571 C ARG A 37 3.118 -1.457 -9.452 1.00 0.00 C ATOM 572 O ARG A 37 2.477 -2.385 -9.902 1.00 0.00 O ATOM 573 CB ARG A 37 3.557 0.070 -11.397 1.00 0.00 C ATOM 574 CG ARG A 37 4.020 1.524 -11.286 1.00 0.00 C ATOM 575 CD ARG A 37 3.302 2.369 -12.340 1.00 0.00 C ATOM 576 NE ARG A 37 2.895 3.611 -11.628 1.00 0.00 N ATOM 577 CZ ARG A 37 3.242 4.777 -12.100 1.00 0.00 C ATOM 578 NH1 ARG A 37 3.356 4.952 -13.389 1.00 0.00 N ATOM 579 NH2 ARG A 37 3.475 5.768 -11.285 1.00 0.00 N ATOM 0 H ARG A 37 4.895 -1.815 -12.010 1.00 0.00 H new ATOM 0 HA ARG A 37 4.788 -0.152 -9.604 1.00 0.00 H new ATOM 0 HB2 ARG A 37 3.830 -0.335 -12.371 1.00 0.00 H new ATOM 0 HB3 ARG A 37 2.471 0.018 -11.323 1.00 0.00 H new ATOM 0 HG2 ARG A 37 3.808 1.909 -10.289 1.00 0.00 H new ATOM 0 HG3 ARG A 37 5.099 1.585 -11.428 1.00 0.00 H new ATOM 0 HD2 ARG A 37 3.959 2.593 -13.180 1.00 0.00 H new ATOM 0 HD3 ARG A 37 2.436 1.844 -12.744 1.00 0.00 H new ATOM 0 HE ARG A 37 2.345 3.551 -10.771 1.00 0.00 H new ATOM 0 HH11 ARG A 37 3.174 4.177 -14.027 1.00 0.00 H new ATOM 0 HH12 ARG A 37 3.627 5.863 -13.758 1.00 0.00 H new ATOM 0 HH21 ARG A 37 3.386 5.632 -10.278 1.00 0.00 H new ATOM 0 HH22 ARG A 37 3.746 6.679 -11.654 1.00 0.00 H new ATOM 593 N ALA A 38 2.908 -1.020 -8.238 1.00 0.00 N ATOM 594 CA ALA A 38 1.866 -1.668 -7.391 1.00 0.00 C ATOM 595 C ALA A 38 1.619 -0.855 -6.115 1.00 0.00 C ATOM 596 O ALA A 38 2.476 -0.131 -5.650 1.00 0.00 O ATOM 597 CB ALA A 38 2.439 -3.042 -7.044 1.00 0.00 C ATOM 0 H ALA A 38 3.410 -0.248 -7.799 1.00 0.00 H new ATOM 0 HA ALA A 38 0.908 -1.737 -7.907 1.00 0.00 H new ATOM 0 HB1 ALA A 38 1.730 -3.585 -6.419 1.00 0.00 H new ATOM 0 HB2 ALA A 38 2.619 -3.603 -7.961 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.378 -2.919 -6.504 1.00 0.00 H new ATOM 603 N VAL A 39 0.451 -0.978 -5.545 1.00 0.00 N ATOM 604 CA VAL A 39 0.142 -0.227 -4.294 1.00 0.00 C ATOM 605 C VAL A 39 0.343 -1.144 -3.084 1.00 0.00 C ATOM 606 O VAL A 39 0.201 -2.345 -3.181 1.00 0.00 O ATOM 607 CB VAL A 39 -1.327 0.175 -4.426 1.00 0.00 C ATOM 608 CG1 VAL A 39 -1.764 0.950 -3.182 1.00 0.00 C ATOM 609 CG2 VAL A 39 -1.504 1.058 -5.661 1.00 0.00 C ATOM 0 H VAL A 39 -0.305 -1.568 -5.893 1.00 0.00 H new ATOM 0 HA VAL A 39 0.786 0.641 -4.154 1.00 0.00 H new ATOM 0 HB VAL A 39 -1.938 -0.722 -4.526 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.812 1.235 -3.280 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.640 0.322 -2.300 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -1.153 1.846 -3.078 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -2.551 1.345 -5.756 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -0.890 1.953 -5.559 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.197 0.506 -6.550 1.00 0.00 H new ATOM 619 N ILE A 40 0.677 -0.595 -1.949 1.00 0.00 N ATOM 620 CA ILE A 40 0.890 -1.452 -0.752 1.00 0.00 C ATOM 621 C ILE A 40 0.056 -0.945 0.430 1.00 0.00 C ATOM 622 O ILE A 40 -0.001 0.236 0.707 1.00 0.00 O ATOM 623 CB ILE A 40 2.383 -1.333 -0.452 1.00 0.00 C ATOM 624 CG1 ILE A 40 3.180 -1.960 -1.594 1.00 0.00 C ATOM 625 CG2 ILE A 40 2.709 -2.061 0.852 1.00 0.00 C ATOM 626 CD1 ILE A 40 4.403 -1.093 -1.902 1.00 0.00 C ATOM 0 H ILE A 40 0.811 0.405 -1.800 1.00 0.00 H new ATOM 0 HA ILE A 40 0.586 -2.485 -0.923 1.00 0.00 H new ATOM 0 HB ILE A 40 2.647 -0.280 -0.353 1.00 0.00 H new ATOM 0 HG12 ILE A 40 3.495 -2.967 -1.321 1.00 0.00 H new ATOM 0 HG13 ILE A 40 2.553 -2.051 -2.481 1.00 0.00 H new ATOM 0 HG21 ILE A 40 3.775 -1.973 1.061 1.00 0.00 H new ATOM 0 HG22 ILE A 40 2.141 -1.616 1.669 1.00 0.00 H new ATOM 0 HG23 ILE A 40 2.444 -3.114 0.757 1.00 0.00 H new ATOM 0 HD11 ILE A 40 4.971 -1.541 -2.717 1.00 0.00 H new ATOM 0 HD12 ILE A 40 4.077 -0.094 -2.193 1.00 0.00 H new ATOM 0 HD13 ILE A 40 5.033 -1.025 -1.015 1.00 0.00 H new ATOM 638 N PHE A 41 -0.573 -1.843 1.137 1.00 0.00 N ATOM 639 CA PHE A 41 -1.390 -1.444 2.316 1.00 0.00 C ATOM 640 C PHE A 41 -0.648 -1.854 3.586 1.00 0.00 C ATOM 641 O PHE A 41 -0.250 -2.994 3.729 1.00 0.00 O ATOM 642 CB PHE A 41 -2.690 -2.242 2.190 1.00 0.00 C ATOM 643 CG PHE A 41 -3.497 -1.734 1.022 1.00 0.00 C ATOM 644 CD1 PHE A 41 -3.886 -0.391 0.972 1.00 0.00 C ATOM 645 CD2 PHE A 41 -3.864 -2.609 -0.009 1.00 0.00 C ATOM 646 CE1 PHE A 41 -4.642 0.078 -0.108 1.00 0.00 C ATOM 647 CE2 PHE A 41 -4.618 -2.139 -1.089 1.00 0.00 C ATOM 648 CZ PHE A 41 -5.008 -0.795 -1.139 1.00 0.00 C ATOM 0 H PHE A 41 -0.555 -2.845 0.946 1.00 0.00 H new ATOM 0 HA PHE A 41 -1.578 -0.371 2.359 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -2.465 -3.300 2.054 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -3.270 -2.155 3.109 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -3.603 0.283 1.767 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -3.565 -3.646 0.030 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -4.943 1.114 -0.146 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -4.900 -2.813 -1.885 1.00 0.00 H new ATOM 0 HZ PHE A 41 -5.591 -0.432 -1.973 1.00 0.00 H new ATOM 658 N THR A 42 -0.450 -0.956 4.512 1.00 0.00 N ATOM 659 CA THR A 42 0.275 -1.351 5.748 1.00 0.00 C ATOM 660 C THR A 42 -0.702 -1.487 6.913 1.00 0.00 C ATOM 661 O THR A 42 -1.773 -0.910 6.914 1.00 0.00 O ATOM 662 CB THR A 42 1.292 -0.244 6.008 1.00 0.00 C ATOM 663 OG1 THR A 42 1.991 -0.517 7.215 1.00 0.00 O ATOM 664 CG2 THR A 42 0.567 1.089 6.127 1.00 0.00 C ATOM 0 H THR A 42 -0.753 0.017 4.467 1.00 0.00 H new ATOM 0 HA THR A 42 0.769 -2.317 5.639 1.00 0.00 H new ATOM 0 HB THR A 42 2.002 -0.198 5.182 1.00 0.00 H new ATOM 0 HG1 THR A 42 2.646 0.193 7.382 1.00 0.00 H new ATOM 0 HG21 THR A 42 1.291 1.882 6.313 1.00 0.00 H new ATOM 0 HG22 THR A 42 0.032 1.296 5.200 1.00 0.00 H new ATOM 0 HG23 THR A 42 -0.142 1.045 6.953 1.00 0.00 H new ATOM 672 N THR A 43 -0.343 -2.265 7.893 1.00 0.00 N ATOM 673 CA THR A 43 -1.255 -2.473 9.051 1.00 0.00 C ATOM 674 C THR A 43 -0.772 -1.719 10.293 1.00 0.00 C ATOM 675 O THR A 43 0.088 -0.864 10.226 1.00 0.00 O ATOM 676 CB THR A 43 -1.229 -3.982 9.301 1.00 0.00 C ATOM 677 OG1 THR A 43 0.119 -4.425 9.359 1.00 0.00 O ATOM 678 CG2 THR A 43 -1.956 -4.702 8.164 1.00 0.00 C ATOM 0 H THR A 43 0.544 -2.767 7.943 1.00 0.00 H new ATOM 0 HA THR A 43 -2.257 -2.098 8.843 1.00 0.00 H new ATOM 0 HB THR A 43 -1.727 -4.204 10.245 1.00 0.00 H new ATOM 0 HG1 THR A 43 0.207 -5.114 10.050 1.00 0.00 H new ATOM 0 HG21 THR A 43 -1.937 -5.777 8.343 1.00 0.00 H new ATOM 0 HG22 THR A 43 -2.990 -4.360 8.119 1.00 0.00 H new ATOM 0 HG23 THR A 43 -1.460 -4.483 7.219 1.00 0.00 H new ATOM 686 N LYS A 44 -1.339 -2.034 11.431 1.00 0.00 N ATOM 687 CA LYS A 44 -0.941 -1.347 12.690 1.00 0.00 C ATOM 688 C LYS A 44 0.322 -1.987 13.273 1.00 0.00 C ATOM 689 O LYS A 44 1.087 -1.351 13.971 1.00 0.00 O ATOM 690 CB LYS A 44 -2.126 -1.544 13.636 1.00 0.00 C ATOM 691 CG LYS A 44 -2.918 -0.239 13.737 1.00 0.00 C ATOM 692 CD LYS A 44 -4.325 -0.531 14.263 1.00 0.00 C ATOM 693 CE LYS A 44 -5.331 0.389 13.567 1.00 0.00 C ATOM 694 NZ LYS A 44 -5.884 1.246 14.652 1.00 0.00 N ATOM 0 H LYS A 44 -2.065 -2.743 11.539 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.714 -0.293 12.529 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -2.769 -2.345 13.270 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -1.772 -1.845 14.622 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -2.407 0.457 14.402 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -2.976 0.239 12.759 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -4.584 -1.574 14.081 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -4.361 -0.377 15.341 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -4.849 0.990 12.796 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -6.118 -0.185 13.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -6.582 1.905 14.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -6.343 0.647 15.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -5.113 1.786 15.095 1.00 0.00 H new ATOM 708 N ARG A 45 0.544 -3.243 12.995 1.00 0.00 N ATOM 709 CA ARG A 45 1.755 -3.926 13.536 1.00 0.00 C ATOM 710 C ARG A 45 2.982 -3.613 12.673 1.00 0.00 C ATOM 711 O ARG A 45 4.108 -3.811 13.085 1.00 0.00 O ATOM 712 CB ARG A 45 1.425 -5.418 13.475 1.00 0.00 C ATOM 713 CG ARG A 45 1.626 -6.043 14.857 1.00 0.00 C ATOM 714 CD ARG A 45 0.383 -5.797 15.716 1.00 0.00 C ATOM 715 NE ARG A 45 0.890 -5.733 17.114 1.00 0.00 N ATOM 716 CZ ARG A 45 0.125 -6.103 18.105 1.00 0.00 C ATOM 717 NH1 ARG A 45 -1.169 -5.959 18.018 1.00 0.00 N ATOM 718 NH2 ARG A 45 0.654 -6.617 19.181 1.00 0.00 N ATOM 0 H ARG A 45 -0.061 -3.826 12.417 1.00 0.00 H new ATOM 0 HA ARG A 45 1.993 -3.597 14.548 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.396 -5.560 13.146 1.00 0.00 H new ATOM 0 HB3 ARG A 45 2.064 -5.913 12.744 1.00 0.00 H new ATOM 0 HG2 ARG A 45 1.808 -7.113 14.760 1.00 0.00 H new ATOM 0 HG3 ARG A 45 2.504 -5.612 15.338 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -0.115 -4.870 15.434 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -0.345 -6.599 15.596 1.00 0.00 H new ATOM 0 HE ARG A 45 1.836 -5.400 17.298 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -1.582 -5.558 17.176 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -1.767 -6.248 18.792 1.00 0.00 H new ATOM 0 HH21 ARG A 45 1.666 -6.730 19.248 1.00 0.00 H new ATOM 0 HH22 ARG A 45 0.056 -6.906 19.955 1.00 0.00 H new ATOM 732 N GLY A 46 2.776 -3.130 11.478 1.00 0.00 N ATOM 733 CA GLY A 46 3.934 -2.812 10.595 1.00 0.00 C ATOM 734 C GLY A 46 4.017 -3.841 9.465 1.00 0.00 C ATOM 735 O GLY A 46 5.042 -3.998 8.830 1.00 0.00 O ATOM 0 H GLY A 46 1.858 -2.942 11.076 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.823 -1.810 10.180 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.858 -2.817 11.174 1.00 0.00 H new ATOM 739 N LYS A 47 2.947 -4.545 9.205 1.00 0.00 N ATOM 740 CA LYS A 47 2.967 -5.559 8.115 1.00 0.00 C ATOM 741 C LYS A 47 2.542 -4.917 6.793 1.00 0.00 C ATOM 742 O LYS A 47 1.370 -4.836 6.479 1.00 0.00 O ATOM 743 CB LYS A 47 1.958 -6.623 8.550 1.00 0.00 C ATOM 744 CG LYS A 47 2.108 -7.862 7.666 1.00 0.00 C ATOM 745 CD LYS A 47 3.147 -8.804 8.279 1.00 0.00 C ATOM 746 CE LYS A 47 3.279 -10.055 7.407 1.00 0.00 C ATOM 747 NZ LYS A 47 2.297 -11.022 7.971 1.00 0.00 N ATOM 0 H LYS A 47 2.060 -4.460 9.702 1.00 0.00 H new ATOM 0 HA LYS A 47 3.959 -5.982 7.956 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.120 -6.887 9.595 1.00 0.00 H new ATOM 0 HB3 LYS A 47 0.944 -6.230 8.474 1.00 0.00 H new ATOM 0 HG2 LYS A 47 1.150 -8.373 7.572 1.00 0.00 H new ATOM 0 HG3 LYS A 47 2.414 -7.570 6.661 1.00 0.00 H new ATOM 0 HD2 LYS A 47 4.110 -8.299 8.357 1.00 0.00 H new ATOM 0 HD3 LYS A 47 2.850 -9.082 9.290 1.00 0.00 H new ATOM 0 HE2 LYS A 47 3.060 -9.833 6.363 1.00 0.00 H new ATOM 0 HE3 LYS A 47 4.292 -10.455 7.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 2.328 -11.907 7.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 2.535 -11.219 8.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 1.341 -10.616 7.918 1.00 0.00 H new ATOM 761 N LYS A 48 3.483 -4.453 6.016 1.00 0.00 N ATOM 762 CA LYS A 48 3.127 -3.811 4.718 1.00 0.00 C ATOM 763 C LYS A 48 2.836 -4.883 3.663 1.00 0.00 C ATOM 764 O LYS A 48 3.646 -5.750 3.406 1.00 0.00 O ATOM 765 CB LYS A 48 4.353 -2.986 4.325 1.00 0.00 C ATOM 766 CG LYS A 48 4.745 -2.059 5.480 1.00 0.00 C ATOM 767 CD LYS A 48 5.081 -0.669 4.933 1.00 0.00 C ATOM 768 CE LYS A 48 6.600 -0.488 4.890 1.00 0.00 C ATOM 769 NZ LYS A 48 6.864 0.732 5.704 1.00 0.00 N ATOM 0 H LYS A 48 4.481 -4.491 6.223 1.00 0.00 H new ATOM 0 HA LYS A 48 2.234 -3.191 4.797 1.00 0.00 H new ATOM 0 HB2 LYS A 48 5.184 -3.647 4.079 1.00 0.00 H new ATOM 0 HB3 LYS A 48 4.137 -2.399 3.432 1.00 0.00 H new ATOM 0 HG2 LYS A 48 3.928 -1.990 6.198 1.00 0.00 H new ATOM 0 HG3 LYS A 48 5.603 -2.468 6.013 1.00 0.00 H new ATOM 0 HD2 LYS A 48 4.662 -0.549 3.934 1.00 0.00 H new ATOM 0 HD3 LYS A 48 4.631 0.099 5.562 1.00 0.00 H new ATOM 0 HE2 LYS A 48 7.113 -1.357 5.302 1.00 0.00 H new ATOM 0 HE3 LYS A 48 6.954 -0.364 3.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 7.886 0.922 5.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 6.368 1.544 5.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 6.522 0.582 6.675 1.00 0.00 H new ATOM 783 N VAL A 49 1.679 -4.834 3.059 1.00 0.00 N ATOM 784 CA VAL A 49 1.332 -5.857 2.029 1.00 0.00 C ATOM 785 C VAL A 49 1.258 -5.223 0.634 1.00 0.00 C ATOM 786 O VAL A 49 0.765 -4.126 0.465 1.00 0.00 O ATOM 787 CB VAL A 49 -0.042 -6.383 2.448 1.00 0.00 C ATOM 788 CG1 VAL A 49 -0.510 -7.442 1.449 1.00 0.00 C ATOM 789 CG2 VAL A 49 0.055 -7.006 3.842 1.00 0.00 C ATOM 0 H VAL A 49 0.960 -4.132 3.233 1.00 0.00 H new ATOM 0 HA VAL A 49 2.080 -6.648 1.972 1.00 0.00 H new ATOM 0 HB VAL A 49 -0.756 -5.560 2.465 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -1.489 -7.817 1.748 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -0.579 -7.000 0.455 1.00 0.00 H new ATOM 0 HG13 VAL A 49 0.204 -8.266 1.431 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -0.924 -7.381 4.142 1.00 0.00 H new ATOM 0 HG22 VAL A 49 0.769 -7.829 3.824 1.00 0.00 H new ATOM 0 HG23 VAL A 49 0.388 -6.252 4.555 1.00 0.00 H new ATOM 799 N CYS A 50 1.739 -5.914 -0.367 1.00 0.00 N ATOM 800 CA CYS A 50 1.691 -5.360 -1.754 1.00 0.00 C ATOM 801 C CYS A 50 0.328 -5.660 -2.389 1.00 0.00 C ATOM 802 O CYS A 50 -0.327 -6.623 -2.042 1.00 0.00 O ATOM 803 CB CYS A 50 2.801 -6.091 -2.515 1.00 0.00 C ATOM 804 SG CYS A 50 4.353 -5.169 -2.375 1.00 0.00 S ATOM 0 H CYS A 50 2.163 -6.838 -0.284 1.00 0.00 H new ATOM 0 HA CYS A 50 1.828 -4.279 -1.772 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.928 -7.097 -2.114 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.525 -6.199 -3.564 1.00 0.00 H new ATOM 809 N THR A 51 -0.102 -4.850 -3.318 1.00 0.00 N ATOM 810 CA THR A 51 -1.421 -5.097 -3.974 1.00 0.00 C ATOM 811 C THR A 51 -1.461 -4.432 -5.354 1.00 0.00 C ATOM 812 O THR A 51 -0.626 -3.612 -5.682 1.00 0.00 O ATOM 813 CB THR A 51 -2.458 -4.463 -3.044 1.00 0.00 C ATOM 814 OG1 THR A 51 -1.997 -3.189 -2.618 1.00 0.00 O ATOM 815 CG2 THR A 51 -2.674 -5.363 -1.826 1.00 0.00 C ATOM 0 H THR A 51 0.401 -4.028 -3.652 1.00 0.00 H new ATOM 0 HA THR A 51 -1.609 -6.160 -4.127 1.00 0.00 H new ATOM 0 HB THR A 51 -3.401 -4.347 -3.579 1.00 0.00 H new ATOM 0 HG1 THR A 51 -1.425 -2.799 -3.312 1.00 0.00 H new ATOM 0 HG21 THR A 51 -3.413 -4.910 -1.165 1.00 0.00 H new ATOM 0 HG22 THR A 51 -3.031 -6.339 -2.154 1.00 0.00 H new ATOM 0 HG23 THR A 51 -1.732 -5.482 -1.290 1.00 0.00 H new ATOM 823 N HIS A 52 -2.424 -4.781 -6.165 1.00 0.00 N ATOM 824 CA HIS A 52 -2.516 -4.171 -7.521 1.00 0.00 C ATOM 825 C HIS A 52 -3.434 -2.940 -7.493 1.00 0.00 C ATOM 826 O HIS A 52 -4.432 -2.934 -6.800 1.00 0.00 O ATOM 827 CB HIS A 52 -3.113 -5.266 -8.407 1.00 0.00 C ATOM 828 CG HIS A 52 -2.010 -6.144 -8.931 1.00 0.00 C ATOM 829 ND1 HIS A 52 -1.197 -5.759 -9.986 1.00 0.00 N ATOM 830 CD2 HIS A 52 -1.573 -7.391 -8.556 1.00 0.00 C ATOM 831 CE1 HIS A 52 -0.322 -6.757 -10.208 1.00 0.00 C ATOM 832 NE2 HIS A 52 -0.507 -7.776 -9.364 1.00 0.00 N ATOM 0 H HIS A 52 -3.151 -5.463 -5.946 1.00 0.00 H new ATOM 0 HA HIS A 52 -1.547 -3.832 -7.887 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -3.826 -5.861 -7.837 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -3.661 -4.819 -9.236 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.993 -7.983 -7.756 1.00 0.00 H new ATOM 0 HE1 HIS A 52 0.438 -6.737 -10.975 1.00 0.00 H new ATOM 0 HE2 HIS A 52 0.020 -8.648 -9.321 1.00 0.00 H new ATOM 840 N PRO A 53 -3.066 -1.931 -8.244 1.00 0.00 N ATOM 841 CA PRO A 53 -3.875 -0.690 -8.290 1.00 0.00 C ATOM 842 C PRO A 53 -5.088 -0.868 -9.209 1.00 0.00 C ATOM 843 O PRO A 53 -6.152 -0.341 -8.954 1.00 0.00 O ATOM 844 CB PRO A 53 -2.912 0.345 -8.860 1.00 0.00 C ATOM 845 CG PRO A 53 -1.905 -0.436 -9.648 1.00 0.00 C ATOM 846 CD PRO A 53 -1.882 -1.846 -9.109 1.00 0.00 C ATOM 0 HA PRO A 53 -4.274 -0.406 -7.316 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -3.436 1.061 -9.493 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -2.432 0.914 -8.064 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -2.167 -0.437 -10.706 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -0.919 0.020 -9.564 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -1.926 -2.579 -9.914 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -0.967 -2.042 -8.549 1.00 0.00 H new ATOM 854 N ARG A 54 -4.937 -1.600 -10.278 1.00 0.00 N ATOM 855 CA ARG A 54 -6.085 -1.801 -11.209 1.00 0.00 C ATOM 856 C ARG A 54 -7.251 -2.464 -10.472 1.00 0.00 C ATOM 857 O ARG A 54 -8.392 -2.365 -10.880 1.00 0.00 O ATOM 858 CB ARG A 54 -5.551 -2.718 -12.311 1.00 0.00 C ATOM 859 CG ARG A 54 -4.992 -4.000 -11.688 1.00 0.00 C ATOM 860 CD ARG A 54 -3.637 -4.325 -12.321 1.00 0.00 C ATOM 861 NE ARG A 54 -3.956 -5.201 -13.483 1.00 0.00 N ATOM 862 CZ ARG A 54 -3.514 -6.428 -13.516 1.00 0.00 C ATOM 863 NH1 ARG A 54 -3.811 -7.255 -12.550 1.00 0.00 N ATOM 864 NH2 ARG A 54 -2.775 -6.830 -14.514 1.00 0.00 N ATOM 0 H ARG A 54 -4.071 -2.067 -10.547 1.00 0.00 H new ATOM 0 HA ARG A 54 -6.459 -0.860 -11.613 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -6.348 -2.961 -13.014 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -4.772 -2.207 -12.877 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -4.882 -3.876 -10.611 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -5.686 -4.826 -11.844 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -3.122 -3.418 -12.639 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -2.982 -4.832 -11.613 1.00 0.00 H new ATOM 0 HE ARG A 54 -4.520 -4.841 -14.253 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -4.389 -6.942 -11.770 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -3.466 -8.214 -12.576 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -2.543 -6.185 -15.269 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -2.430 -7.790 -14.539 1.00 0.00 H new ATOM 878 N LYS A 55 -6.975 -3.138 -9.389 1.00 0.00 N ATOM 879 CA LYS A 55 -8.069 -3.805 -8.625 1.00 0.00 C ATOM 880 C LYS A 55 -9.008 -2.754 -8.023 1.00 0.00 C ATOM 881 O LYS A 55 -8.598 -1.902 -7.260 1.00 0.00 O ATOM 882 CB LYS A 55 -7.357 -4.589 -7.524 1.00 0.00 C ATOM 883 CG LYS A 55 -6.472 -5.670 -8.152 1.00 0.00 C ATOM 884 CD LYS A 55 -7.328 -6.590 -9.029 1.00 0.00 C ATOM 885 CE LYS A 55 -7.193 -6.167 -10.493 1.00 0.00 C ATOM 886 NZ LYS A 55 -8.395 -6.732 -11.169 1.00 0.00 N ATOM 0 H LYS A 55 -6.040 -3.256 -9.000 1.00 0.00 H new ATOM 0 HA LYS A 55 -8.682 -4.452 -9.253 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -6.751 -3.916 -6.918 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -8.089 -5.046 -6.858 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -5.686 -5.209 -8.750 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -5.980 -6.250 -7.371 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -7.010 -7.626 -8.907 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -8.372 -6.538 -8.719 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -7.160 -5.082 -10.589 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -6.274 -6.554 -10.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -8.374 -6.484 -12.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -8.396 -7.767 -11.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -9.254 -6.340 -10.734 1.00 0.00 H new ATOM 900 N LYS A 56 -10.266 -2.807 -8.367 1.00 0.00 N ATOM 901 CA LYS A 56 -11.235 -1.809 -7.826 1.00 0.00 C ATOM 902 C LYS A 56 -11.197 -1.789 -6.295 1.00 0.00 C ATOM 903 O LYS A 56 -11.209 -0.740 -5.682 1.00 0.00 O ATOM 904 CB LYS A 56 -12.603 -2.279 -8.319 1.00 0.00 C ATOM 905 CG LYS A 56 -12.821 -1.793 -9.753 1.00 0.00 C ATOM 906 CD LYS A 56 -12.364 -2.876 -10.733 1.00 0.00 C ATOM 907 CE LYS A 56 -12.867 -2.539 -12.138 1.00 0.00 C ATOM 908 NZ LYS A 56 -11.664 -2.644 -13.011 1.00 0.00 N ATOM 0 H LYS A 56 -10.666 -3.499 -9.000 1.00 0.00 H new ATOM 0 HA LYS A 56 -11.003 -0.797 -8.157 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -12.662 -3.367 -8.279 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -13.388 -1.893 -7.669 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -13.874 -1.562 -9.914 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -12.263 -0.873 -9.925 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -11.276 -2.947 -10.732 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -12.747 -3.848 -10.422 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -13.647 -3.231 -12.455 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -13.296 -1.537 -12.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -11.928 -2.427 -13.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -10.941 -1.969 -12.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -11.282 -3.610 -12.961 1.00 0.00 H new ATOM 922 N TRP A 57 -11.162 -2.934 -5.669 1.00 0.00 N ATOM 923 CA TRP A 57 -11.136 -2.958 -4.179 1.00 0.00 C ATOM 924 C TRP A 57 -9.891 -2.216 -3.659 1.00 0.00 C ATOM 925 O TRP A 57 -9.938 -1.542 -2.649 1.00 0.00 O ATOM 926 CB TRP A 57 -11.145 -4.458 -3.802 1.00 0.00 C ATOM 927 CG TRP A 57 -9.755 -4.985 -3.593 1.00 0.00 C ATOM 928 CD1 TRP A 57 -9.050 -5.709 -4.491 1.00 0.00 C ATOM 929 CD2 TRP A 57 -8.900 -4.834 -2.424 1.00 0.00 C ATOM 930 NE1 TRP A 57 -7.814 -6.010 -3.946 1.00 0.00 N ATOM 931 CE2 TRP A 57 -7.674 -5.490 -2.674 1.00 0.00 C ATOM 932 CE3 TRP A 57 -9.068 -4.193 -1.183 1.00 0.00 C ATOM 933 CZ2 TRP A 57 -6.650 -5.511 -1.728 1.00 0.00 C ATOM 934 CZ3 TRP A 57 -8.040 -4.213 -0.228 1.00 0.00 C ATOM 935 CH2 TRP A 57 -6.833 -4.870 -0.500 1.00 0.00 C ATOM 0 H TRP A 57 -11.150 -3.848 -6.121 1.00 0.00 H new ATOM 0 HA TRP A 57 -11.986 -2.447 -3.726 1.00 0.00 H new ATOM 0 HB2 TRP A 57 -11.729 -4.602 -2.893 1.00 0.00 H new ATOM 0 HB3 TRP A 57 -11.636 -5.029 -4.590 1.00 0.00 H new ATOM 0 HD1 TRP A 57 -9.394 -6.004 -5.471 1.00 0.00 H new ATOM 0 HE1 TRP A 57 -7.094 -6.550 -4.425 1.00 0.00 H new ATOM 0 HE3 TRP A 57 -9.994 -3.682 -0.964 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 -5.722 -6.019 -1.943 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 -8.180 -3.719 0.722 1.00 0.00 H new ATOM 0 HH2 TRP A 57 -6.045 -4.881 0.238 1.00 0.00 H new ATOM 946 N VAL A 58 -8.784 -2.332 -4.344 1.00 0.00 N ATOM 947 CA VAL A 58 -7.549 -1.630 -3.888 1.00 0.00 C ATOM 948 C VAL A 58 -7.738 -0.118 -4.014 1.00 0.00 C ATOM 949 O VAL A 58 -7.428 0.632 -3.111 1.00 0.00 O ATOM 950 CB VAL A 58 -6.440 -2.117 -4.822 1.00 0.00 C ATOM 951 CG1 VAL A 58 -5.144 -1.355 -4.533 1.00 0.00 C ATOM 952 CG2 VAL A 58 -6.207 -3.610 -4.594 1.00 0.00 C ATOM 0 H VAL A 58 -8.682 -2.881 -5.197 1.00 0.00 H new ATOM 0 HA VAL A 58 -7.313 -1.839 -2.845 1.00 0.00 H new ATOM 0 HB VAL A 58 -6.738 -1.942 -5.856 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -4.358 -1.707 -5.202 1.00 0.00 H new ATOM 0 HG12 VAL A 58 -5.306 -0.289 -4.692 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -4.844 -1.526 -3.499 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -5.417 -3.961 -5.258 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -5.912 -3.778 -3.558 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -7.126 -4.158 -4.803 1.00 0.00 H new ATOM 962 N GLN A 59 -8.256 0.336 -5.122 1.00 0.00 N ATOM 963 CA GLN A 59 -8.473 1.797 -5.289 1.00 0.00 C ATOM 964 C GLN A 59 -9.394 2.287 -4.179 1.00 0.00 C ATOM 965 O GLN A 59 -9.331 3.424 -3.754 1.00 0.00 O ATOM 966 CB GLN A 59 -9.144 1.950 -6.654 1.00 0.00 C ATOM 967 CG GLN A 59 -8.147 1.595 -7.758 1.00 0.00 C ATOM 968 CD GLN A 59 -8.626 2.188 -9.086 1.00 0.00 C ATOM 969 OE1 GLN A 59 -8.876 1.467 -10.032 1.00 0.00 O ATOM 970 NE2 GLN A 59 -8.766 3.480 -9.196 1.00 0.00 N ATOM 0 H GLN A 59 -8.537 -0.241 -5.915 1.00 0.00 H new ATOM 0 HA GLN A 59 -7.550 2.374 -5.236 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -10.017 1.301 -6.716 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -9.497 2.973 -6.784 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -7.159 1.983 -7.509 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -8.052 0.512 -7.844 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -8.556 4.085 -8.402 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -9.085 3.885 -10.076 1.00 0.00 H new ATOM 979 N LYS A 60 -10.246 1.425 -3.701 1.00 0.00 N ATOM 980 CA LYS A 60 -11.170 1.823 -2.612 1.00 0.00 C ATOM 981 C LYS A 60 -10.428 1.817 -1.276 1.00 0.00 C ATOM 982 O LYS A 60 -10.714 2.600 -0.392 1.00 0.00 O ATOM 983 CB LYS A 60 -12.277 0.770 -2.620 1.00 0.00 C ATOM 984 CG LYS A 60 -13.553 1.365 -2.019 1.00 0.00 C ATOM 985 CD LYS A 60 -14.725 0.413 -2.264 1.00 0.00 C ATOM 986 CE LYS A 60 -15.904 0.815 -1.376 1.00 0.00 C ATOM 987 NZ LYS A 60 -17.113 0.568 -2.208 1.00 0.00 N ATOM 0 H LYS A 60 -10.340 0.461 -4.020 1.00 0.00 H new ATOM 0 HA LYS A 60 -11.571 2.827 -2.752 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -12.465 0.433 -3.639 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -11.966 -0.104 -2.048 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -13.422 1.529 -0.949 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -13.760 2.337 -2.468 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -15.019 0.444 -3.313 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -14.426 -0.612 -2.047 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -15.928 0.225 -0.460 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -15.836 1.862 -1.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -17.964 0.820 -1.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -17.066 1.148 -3.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -17.155 -0.438 -2.470 1.00 0.00 H new ATOM 1001 N TYR A 61 -9.471 0.939 -1.120 1.00 0.00 N ATOM 1002 CA TYR A 61 -8.714 0.895 0.160 1.00 0.00 C ATOM 1003 C TYR A 61 -7.709 2.045 0.216 1.00 0.00 C ATOM 1004 O TYR A 61 -7.394 2.554 1.272 1.00 0.00 O ATOM 1005 CB TYR A 61 -7.997 -0.454 0.156 1.00 0.00 C ATOM 1006 CG TYR A 61 -8.691 -1.388 1.116 1.00 0.00 C ATOM 1007 CD1 TYR A 61 -9.913 -1.972 0.762 1.00 0.00 C ATOM 1008 CD2 TYR A 61 -8.115 -1.670 2.360 1.00 0.00 C ATOM 1009 CE1 TYR A 61 -10.559 -2.840 1.652 1.00 0.00 C ATOM 1010 CE2 TYR A 61 -8.760 -2.537 3.250 1.00 0.00 C ATOM 1011 CZ TYR A 61 -9.982 -3.122 2.897 1.00 0.00 C ATOM 1012 OH TYR A 61 -10.618 -3.976 3.774 1.00 0.00 O ATOM 0 H TYR A 61 -9.184 0.256 -1.821 1.00 0.00 H new ATOM 0 HA TYR A 61 -9.364 1.001 1.029 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -8.000 -0.878 -0.848 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -6.954 -0.326 0.445 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -10.358 -1.753 -0.197 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -7.173 -1.219 2.633 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -11.501 -3.291 1.378 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -8.315 -2.755 4.210 1.00 0.00 H new ATOM 0 HH TYR A 61 -10.024 -4.172 4.528 1.00 0.00 H new ATOM 1022 N ILE A 62 -7.212 2.471 -0.913 1.00 0.00 N ATOM 1023 CA ILE A 62 -6.240 3.600 -0.914 1.00 0.00 C ATOM 1024 C ILE A 62 -6.977 4.907 -0.621 1.00 0.00 C ATOM 1025 O ILE A 62 -6.534 5.723 0.163 1.00 0.00 O ATOM 1026 CB ILE A 62 -5.646 3.626 -2.322 1.00 0.00 C ATOM 1027 CG1 ILE A 62 -4.998 2.275 -2.631 1.00 0.00 C ATOM 1028 CG2 ILE A 62 -4.587 4.726 -2.411 1.00 0.00 C ATOM 1029 CD1 ILE A 62 -4.843 2.119 -4.145 1.00 0.00 C ATOM 0 H ILE A 62 -7.436 2.088 -1.831 1.00 0.00 H new ATOM 0 HA ILE A 62 -5.465 3.481 -0.157 1.00 0.00 H new ATOM 0 HB ILE A 62 -6.439 3.823 -3.043 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -4.024 2.207 -2.146 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -5.610 1.466 -2.232 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -4.164 4.744 -3.415 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -5.045 5.691 -2.193 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -3.796 4.529 -1.688 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -4.381 1.157 -4.366 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -5.824 2.168 -4.618 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -4.213 2.921 -4.531 1.00 0.00 H new ATOM 1041 N SER A 63 -8.109 5.106 -1.242 1.00 0.00 N ATOM 1042 CA SER A 63 -8.884 6.353 -0.997 1.00 0.00 C ATOM 1043 C SER A 63 -9.476 6.329 0.414 1.00 0.00 C ATOM 1044 O SER A 63 -9.696 7.356 1.025 1.00 0.00 O ATOM 1045 CB SER A 63 -9.996 6.341 -2.045 1.00 0.00 C ATOM 1046 OG SER A 63 -10.691 7.580 -2.011 1.00 0.00 O ATOM 0 H SER A 63 -8.529 4.458 -1.908 1.00 0.00 H new ATOM 0 HA SER A 63 -8.267 7.248 -1.071 1.00 0.00 H new ATOM 0 HB2 SER A 63 -9.574 6.175 -3.036 1.00 0.00 H new ATOM 0 HB3 SER A 63 -10.685 5.519 -1.850 1.00 0.00 H new ATOM 0 HG SER A 63 -11.403 7.574 -2.684 1.00 0.00 H new ATOM 1052 N LEU A 64 -9.732 5.160 0.937 1.00 0.00 N ATOM 1053 CA LEU A 64 -10.306 5.066 2.309 1.00 0.00 C ATOM 1054 C LEU A 64 -9.201 5.228 3.357 1.00 0.00 C ATOM 1055 O LEU A 64 -9.305 6.036 4.258 1.00 0.00 O ATOM 1056 CB LEU A 64 -10.924 3.670 2.387 1.00 0.00 C ATOM 1057 CG LEU A 64 -12.366 3.719 1.878 1.00 0.00 C ATOM 1058 CD1 LEU A 64 -12.970 2.314 1.919 1.00 0.00 C ATOM 1059 CD2 LEU A 64 -13.189 4.653 2.768 1.00 0.00 C ATOM 0 H LEU A 64 -9.568 4.267 0.473 1.00 0.00 H new ATOM 0 HA LEU A 64 -11.042 5.846 2.503 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -10.340 2.969 1.790 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -10.902 3.308 3.415 1.00 0.00 H new ATOM 0 HG LEU A 64 -12.377 4.089 0.853 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -13.997 2.349 1.556 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -12.384 1.648 1.286 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -12.959 1.943 2.944 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -14.217 4.689 2.406 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -13.178 4.282 3.793 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -12.760 5.654 2.740 1.00 0.00 H new ATOM 1071 N LEU A 65 -8.140 4.472 3.248 1.00 0.00 N ATOM 1072 CA LEU A 65 -7.035 4.597 4.244 1.00 0.00 C ATOM 1073 C LEU A 65 -6.591 6.060 4.346 1.00 0.00 C ATOM 1074 O LEU A 65 -6.320 6.564 5.417 1.00 0.00 O ATOM 1075 CB LEU A 65 -5.897 3.720 3.706 1.00 0.00 C ATOM 1076 CG LEU A 65 -5.896 2.373 4.437 1.00 0.00 C ATOM 1077 CD1 LEU A 65 -4.742 1.503 3.930 1.00 0.00 C ATOM 1078 CD2 LEU A 65 -5.719 2.610 5.937 1.00 0.00 C ATOM 0 H LEU A 65 -7.991 3.777 2.517 1.00 0.00 H new ATOM 0 HA LEU A 65 -7.341 4.283 5.242 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -6.021 3.563 2.634 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -4.940 4.222 3.847 1.00 0.00 H new ATOM 0 HG LEU A 65 -6.842 1.866 4.248 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -4.749 0.548 4.455 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -4.859 1.330 2.860 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -3.795 2.011 4.114 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -5.718 1.653 6.459 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -4.773 3.122 6.115 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -6.539 3.225 6.308 1.00 0.00 H new