USER MOD reduce.3.24.130724 H: found=0, std=0, add=479, rem=0, adj=17 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 -170:sc= -2.3 USER MOD Set 1.2: A 42 THR OG1 : rot 120:sc= 0.015 USER MOD Single : A 13 GLN : amide:sc= -0.334 K(o=-0.33,f=-2.6!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc=-0.00955 X(o=-0.0096,f=-0.17) USER MOD Single : A 17 LYS NZ :NH3+ 159:sc= -0.181 (180deg=-0.488) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0916 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -87:sc= 1.3! USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -1.29 K(o=-1.3,f=-2.3!) 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=-0.00801 K(o=-0.008,f=-0.63) USER MOD Single : A 43 THR OG1 : rot -77:sc= -1.5 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 -140:sc= 1.27 USER MOD Single : A 52 HIS : no HE2:sc= -1.78 X(o=-1.8,f=-2.1) USER MOD Single : A 55 LYS NZ :NH3+ -117:sc= -0.607 (180deg=-0.93) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= -0.0682 X(o=-0.068,f=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 TYR OH : rot -143:sc= -0.144 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N CYS A 10 9.731 -2.201 -4.141 1.00 0.00 N ATOM 138 CA CYS A 10 8.897 -2.762 -5.240 1.00 0.00 C ATOM 139 C CYS A 10 7.916 -3.798 -4.679 1.00 0.00 C ATOM 140 O CYS A 10 7.837 -4.008 -3.485 1.00 0.00 O ATOM 141 CB CYS A 10 9.892 -3.435 -6.191 1.00 0.00 C ATOM 142 SG CYS A 10 11.162 -2.247 -6.700 1.00 0.00 S ATOM 0 HA CYS A 10 8.306 -1.996 -5.741 1.00 0.00 H new ATOM 0 HB2 CYS A 10 10.357 -4.289 -5.699 1.00 0.00 H new ATOM 0 HB3 CYS A 10 9.368 -3.818 -7.067 1.00 0.00 H new ATOM 147 N CYS A 11 7.177 -4.452 -5.532 1.00 0.00 N ATOM 148 CA CYS A 11 6.208 -5.479 -5.049 1.00 0.00 C ATOM 149 C CYS A 11 6.282 -6.723 -5.939 1.00 0.00 C ATOM 150 O CYS A 11 6.928 -6.722 -6.968 1.00 0.00 O ATOM 151 CB CYS A 11 4.831 -4.822 -5.161 1.00 0.00 C ATOM 152 SG CYS A 11 4.571 -3.714 -3.753 1.00 0.00 S ATOM 0 H CYS A 11 7.201 -4.320 -6.543 1.00 0.00 H new ATOM 0 HA CYS A 11 6.419 -5.798 -4.028 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.758 -4.264 -6.094 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.053 -5.585 -5.184 1.00 0.00 H new ATOM 157 N PHE A 12 5.625 -7.782 -5.556 1.00 0.00 N ATOM 158 CA PHE A 12 5.659 -9.018 -6.385 1.00 0.00 C ATOM 159 C PHE A 12 4.340 -9.782 -6.249 1.00 0.00 C ATOM 160 O PHE A 12 3.615 -9.960 -7.207 1.00 0.00 O ATOM 161 CB PHE A 12 6.824 -9.837 -5.829 1.00 0.00 C ATOM 162 CG PHE A 12 8.121 -9.111 -6.103 1.00 0.00 C ATOM 163 CD1 PHE A 12 8.574 -8.963 -7.419 1.00 0.00 C ATOM 164 CD2 PHE A 12 8.867 -8.586 -5.042 1.00 0.00 C ATOM 165 CE1 PHE A 12 9.774 -8.288 -7.674 1.00 0.00 C ATOM 166 CE2 PHE A 12 10.067 -7.910 -5.297 1.00 0.00 C ATOM 167 CZ PHE A 12 10.520 -7.762 -6.614 1.00 0.00 C ATOM 0 H PHE A 12 5.066 -7.845 -4.705 1.00 0.00 H new ATOM 0 HA PHE A 12 5.788 -8.803 -7.446 1.00 0.00 H new ATOM 0 HB2 PHE A 12 6.698 -9.988 -4.757 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.842 -10.824 -6.290 1.00 0.00 H new ATOM 0 HD1 PHE A 12 7.998 -9.369 -8.237 1.00 0.00 H new ATOM 0 HD2 PHE A 12 8.518 -8.702 -4.027 1.00 0.00 H new ATOM 0 HE1 PHE A 12 10.124 -8.173 -8.689 1.00 0.00 H new ATOM 0 HE2 PHE A 12 10.643 -7.503 -4.479 1.00 0.00 H new ATOM 0 HZ PHE A 12 11.446 -7.242 -6.811 1.00 0.00 H new ATOM 177 N GLN A 13 4.020 -10.232 -5.067 1.00 0.00 N ATOM 178 CA GLN A 13 2.746 -10.978 -4.878 1.00 0.00 C ATOM 179 C GLN A 13 1.603 -10.001 -4.590 1.00 0.00 C ATOM 180 O GLN A 13 1.824 -8.873 -4.196 1.00 0.00 O ATOM 181 CB GLN A 13 2.991 -11.889 -3.674 1.00 0.00 C ATOM 182 CG GLN A 13 3.335 -11.040 -2.449 1.00 0.00 C ATOM 183 CD GLN A 13 2.572 -11.568 -1.232 1.00 0.00 C ATOM 184 OE1 GLN A 13 1.541 -12.196 -1.373 1.00 0.00 O ATOM 185 NE2 GLN A 13 3.038 -11.337 -0.035 1.00 0.00 N ATOM 0 H GLN A 13 4.585 -10.115 -4.226 1.00 0.00 H new ATOM 0 HA GLN A 13 2.464 -11.546 -5.764 1.00 0.00 H new ATOM 0 HB2 GLN A 13 2.104 -12.491 -3.474 1.00 0.00 H new ATOM 0 HB3 GLN A 13 3.805 -12.582 -3.889 1.00 0.00 H new ATOM 0 HG2 GLN A 13 4.408 -11.072 -2.261 1.00 0.00 H new ATOM 0 HG3 GLN A 13 3.074 -9.997 -2.631 1.00 0.00 H new ATOM 0 HE21 GLN A 13 3.903 -10.810 0.082 1.00 0.00 H new ATOM 0 HE22 GLN A 13 2.537 -11.684 0.783 1.00 0.00 H new ATOM 194 N TYR A 14 0.383 -10.421 -4.784 1.00 0.00 N ATOM 195 CA TYR A 14 -0.767 -9.514 -4.523 1.00 0.00 C ATOM 196 C TYR A 14 -1.868 -10.260 -3.766 1.00 0.00 C ATOM 197 O TYR A 14 -2.321 -11.308 -4.182 1.00 0.00 O ATOM 198 CB TYR A 14 -1.257 -9.085 -5.906 1.00 0.00 C ATOM 199 CG TYR A 14 -0.129 -8.415 -6.654 1.00 0.00 C ATOM 200 CD1 TYR A 14 0.379 -7.191 -6.202 1.00 0.00 C ATOM 201 CD2 TYR A 14 0.407 -9.018 -7.798 1.00 0.00 C ATOM 202 CE1 TYR A 14 1.425 -6.569 -6.896 1.00 0.00 C ATOM 203 CE2 TYR A 14 1.453 -8.396 -8.491 1.00 0.00 C ATOM 204 CZ TYR A 14 1.961 -7.171 -8.040 1.00 0.00 C ATOM 205 OH TYR A 14 2.992 -6.559 -8.723 1.00 0.00 O ATOM 0 H TYR A 14 0.134 -11.354 -5.112 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.487 -8.658 -3.909 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.612 -9.952 -6.463 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -2.100 -8.401 -5.809 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.035 -6.727 -5.319 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.014 -9.962 -8.146 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.818 -5.625 -6.548 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.868 -8.861 -9.373 1.00 0.00 H new ATOM 0 HH TYR A 14 3.247 -7.110 -9.492 1.00 0.00 H new ATOM 215 N SER A 15 -2.303 -9.728 -2.657 1.00 0.00 N ATOM 216 CA SER A 15 -3.374 -10.409 -1.874 1.00 0.00 C ATOM 217 C SER A 15 -4.748 -10.100 -2.472 1.00 0.00 C ATOM 218 O SER A 15 -4.962 -9.059 -3.061 1.00 0.00 O ATOM 219 CB SER A 15 -3.264 -9.831 -0.464 1.00 0.00 C ATOM 220 OG SER A 15 -2.283 -10.556 0.267 1.00 0.00 O ATOM 0 H SER A 15 -1.964 -8.852 -2.259 1.00 0.00 H new ATOM 0 HA SER A 15 -3.261 -11.493 -1.881 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.993 -8.776 -0.511 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.228 -9.890 0.042 1.00 0.00 H new ATOM 0 HG SER A 15 -2.209 -10.186 1.171 1.00 0.00 H new ATOM 226 N HIS A 16 -5.682 -10.998 -2.318 1.00 0.00 N ATOM 227 CA HIS A 16 -7.046 -10.760 -2.870 1.00 0.00 C ATOM 228 C HIS A 16 -8.092 -10.964 -1.772 1.00 0.00 C ATOM 229 O HIS A 16 -8.854 -11.910 -1.796 1.00 0.00 O ATOM 230 CB HIS A 16 -7.213 -11.802 -3.975 1.00 0.00 C ATOM 231 CG HIS A 16 -8.450 -11.493 -4.774 1.00 0.00 C ATOM 232 ND1 HIS A 16 -9.608 -12.245 -4.663 1.00 0.00 N ATOM 233 CD2 HIS A 16 -8.722 -10.516 -5.700 1.00 0.00 C ATOM 234 CE1 HIS A 16 -10.517 -11.714 -5.500 1.00 0.00 C ATOM 235 NE2 HIS A 16 -10.029 -10.658 -6.157 1.00 0.00 N ATOM 0 H HIS A 16 -5.560 -11.887 -1.833 1.00 0.00 H new ATOM 0 HA HIS A 16 -7.173 -9.746 -3.249 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -6.338 -11.802 -4.625 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -7.287 -12.799 -3.541 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -8.028 -9.754 -6.024 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -11.520 -12.095 -5.626 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -10.511 -10.080 -6.846 1.00 0.00 H new ATOM 243 N LYS A 17 -8.128 -10.088 -0.807 1.00 0.00 N ATOM 244 CA LYS A 17 -9.118 -10.235 0.296 1.00 0.00 C ATOM 245 C LYS A 17 -9.228 -8.926 1.087 1.00 0.00 C ATOM 246 O LYS A 17 -8.260 -8.202 1.215 1.00 0.00 O ATOM 247 CB LYS A 17 -8.551 -11.346 1.182 1.00 0.00 C ATOM 248 CG LYS A 17 -9.459 -12.576 1.114 1.00 0.00 C ATOM 249 CD LYS A 17 -9.980 -12.905 2.515 1.00 0.00 C ATOM 250 CE LYS A 17 -11.494 -13.123 2.457 1.00 0.00 C ATOM 251 NZ LYS A 17 -12.035 -12.362 3.617 1.00 0.00 N ATOM 0 H LYS A 17 -7.514 -9.276 -0.734 1.00 0.00 H new ATOM 0 HA LYS A 17 -10.117 -10.470 -0.071 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.545 -11.607 0.855 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.471 -10.998 2.212 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -10.294 -12.388 0.439 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -8.908 -13.426 0.711 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -9.487 -13.799 2.897 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -9.745 -12.093 3.202 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.910 -12.759 1.517 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -11.744 -14.182 2.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -13.043 -12.159 3.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -11.927 -12.927 4.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -11.513 -11.468 3.719 1.00 0.00 H new ATOM 265 N PRO A 18 -10.405 -8.662 1.598 1.00 0.00 N ATOM 266 CA PRO A 18 -10.621 -7.426 2.386 1.00 0.00 C ATOM 267 C PRO A 18 -9.950 -7.552 3.755 1.00 0.00 C ATOM 268 O PRO A 18 -10.403 -8.277 4.618 1.00 0.00 O ATOM 269 CB PRO A 18 -12.138 -7.343 2.522 1.00 0.00 C ATOM 270 CG PRO A 18 -12.619 -8.752 2.377 1.00 0.00 C ATOM 271 CD PRO A 18 -11.628 -9.473 1.497 1.00 0.00 C ATOM 0 HA PRO A 18 -10.198 -6.536 1.919 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -12.425 -6.926 3.487 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -12.568 -6.699 1.755 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -12.692 -9.236 3.351 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -13.615 -8.775 1.934 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -11.459 -10.494 1.840 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -11.981 -9.536 0.468 1.00 0.00 H new ATOM 279 N LEU A 19 -8.869 -6.853 3.955 1.00 0.00 N ATOM 280 CA LEU A 19 -8.156 -6.929 5.262 1.00 0.00 C ATOM 281 C LEU A 19 -8.989 -6.262 6.362 1.00 0.00 C ATOM 282 O LEU A 19 -9.753 -5.358 6.091 1.00 0.00 O ATOM 283 CB LEU A 19 -6.858 -6.152 5.036 1.00 0.00 C ATOM 284 CG LEU A 19 -5.681 -6.925 5.632 1.00 0.00 C ATOM 285 CD1 LEU A 19 -4.571 -7.046 4.586 1.00 0.00 C ATOM 286 CD2 LEU A 19 -5.148 -6.173 6.854 1.00 0.00 C ATOM 0 H LEU A 19 -8.446 -6.229 3.268 1.00 0.00 H new ATOM 0 HA LEU A 19 -7.977 -7.956 5.579 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.699 -5.995 3.969 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.928 -5.167 5.497 1.00 0.00 H new ATOM 0 HG LEU A 19 -6.011 -7.920 5.930 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.731 -7.597 5.009 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.950 -7.577 3.713 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -4.240 -6.051 4.290 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.309 -6.722 7.281 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.817 -5.179 6.554 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -5.939 -6.082 7.599 1.00 0.00 H new ATOM 298 N PRO A 20 -8.809 -6.723 7.575 1.00 0.00 N ATOM 299 CA PRO A 20 -9.554 -6.141 8.718 1.00 0.00 C ATOM 300 C PRO A 20 -9.059 -4.720 8.986 1.00 0.00 C ATOM 301 O PRO A 20 -7.955 -4.514 9.452 1.00 0.00 O ATOM 302 CB PRO A 20 -9.225 -7.076 9.879 1.00 0.00 C ATOM 303 CG PRO A 20 -7.922 -7.705 9.505 1.00 0.00 C ATOM 304 CD PRO A 20 -7.911 -7.805 8.002 1.00 0.00 C ATOM 0 HA PRO A 20 -10.628 -6.064 8.548 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -9.145 -6.528 10.818 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -10.003 -7.828 10.014 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.085 -7.104 9.860 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -7.822 -8.690 9.960 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.907 -7.674 7.599 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -8.266 -8.778 7.663 1.00 0.00 H new ATOM 312 N TRP A 21 -9.863 -3.738 8.679 1.00 0.00 N ATOM 313 CA TRP A 21 -9.447 -2.321 8.896 1.00 0.00 C ATOM 314 C TRP A 21 -8.837 -2.136 10.287 1.00 0.00 C ATOM 315 O TRP A 21 -7.962 -1.317 10.487 1.00 0.00 O ATOM 316 CB TRP A 21 -10.733 -1.512 8.750 1.00 0.00 C ATOM 317 CG TRP A 21 -11.117 -1.482 7.307 1.00 0.00 C ATOM 318 CD1 TRP A 21 -12.108 -2.211 6.747 1.00 0.00 C ATOM 319 CD2 TRP A 21 -10.522 -0.702 6.232 1.00 0.00 C ATOM 320 NE1 TRP A 21 -12.159 -1.928 5.394 1.00 0.00 N ATOM 321 CE2 TRP A 21 -11.201 -1.003 5.029 1.00 0.00 C ATOM 322 CE3 TRP A 21 -9.470 0.227 6.185 1.00 0.00 C ATOM 323 CZ2 TRP A 21 -10.847 -0.402 3.821 1.00 0.00 C ATOM 324 CZ3 TRP A 21 -9.111 0.834 4.973 1.00 0.00 C ATOM 325 CH2 TRP A 21 -9.797 0.520 3.792 1.00 0.00 C ATOM 0 H TRP A 21 -10.796 -3.857 8.285 1.00 0.00 H new ATOM 0 HA TRP A 21 -8.681 -2.005 8.188 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -11.530 -1.959 9.344 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -10.587 -0.499 9.123 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -12.754 -2.901 7.270 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -12.823 -2.351 4.745 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -8.934 0.476 7.089 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -11.380 -0.647 2.915 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -8.301 1.548 4.950 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -9.515 0.990 2.861 1.00 0.00 H new ATOM 336 N THR A 22 -9.279 -2.897 11.248 1.00 0.00 N ATOM 337 CA THR A 22 -8.706 -2.764 12.614 1.00 0.00 C ATOM 338 C THR A 22 -7.200 -3.027 12.564 1.00 0.00 C ATOM 339 O THR A 22 -6.428 -2.432 13.289 1.00 0.00 O ATOM 340 CB THR A 22 -9.409 -3.835 13.444 1.00 0.00 C ATOM 341 OG1 THR A 22 -9.213 -5.105 12.837 1.00 0.00 O ATOM 342 CG2 THR A 22 -10.905 -3.528 13.517 1.00 0.00 C ATOM 0 H THR A 22 -10.009 -3.602 11.147 1.00 0.00 H new ATOM 0 HA THR A 22 -8.849 -1.769 13.035 1.00 0.00 H new ATOM 0 HB THR A 22 -8.994 -3.845 14.452 1.00 0.00 H new ATOM 0 HG1 THR A 22 -9.662 -5.795 13.369 1.00 0.00 H new ATOM 0 HG21 THR A 22 -11.405 -4.294 14.110 1.00 0.00 H new ATOM 0 HG22 THR A 22 -11.054 -2.554 13.982 1.00 0.00 H new ATOM 0 HG23 THR A 22 -11.324 -3.517 12.511 1.00 0.00 H new ATOM 350 N TRP A 23 -6.780 -3.915 11.705 1.00 0.00 N ATOM 351 CA TRP A 23 -5.330 -4.224 11.592 1.00 0.00 C ATOM 352 C TRP A 23 -4.696 -3.417 10.453 1.00 0.00 C ATOM 353 O TRP A 23 -3.557 -3.633 10.095 1.00 0.00 O ATOM 354 CB TRP A 23 -5.273 -5.720 11.284 1.00 0.00 C ATOM 355 CG TRP A 23 -4.374 -6.400 12.265 1.00 0.00 C ATOM 356 CD1 TRP A 23 -4.381 -6.188 13.601 1.00 0.00 C ATOM 357 CD2 TRP A 23 -3.341 -7.395 12.013 1.00 0.00 C ATOM 358 NE1 TRP A 23 -3.416 -6.989 14.185 1.00 0.00 N ATOM 359 CE2 TRP A 23 -2.748 -7.752 13.246 1.00 0.00 C ATOM 360 CE3 TRP A 23 -2.865 -8.017 10.844 1.00 0.00 C ATOM 361 CZ2 TRP A 23 -1.720 -8.693 13.319 1.00 0.00 C ATOM 362 CZ3 TRP A 23 -1.830 -8.963 10.912 1.00 0.00 C ATOM 363 CH2 TRP A 23 -1.260 -9.301 12.148 1.00 0.00 C ATOM 0 H TRP A 23 -7.384 -4.442 11.074 1.00 0.00 H new ATOM 0 HA TRP A 23 -4.782 -3.969 12.499 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -6.273 -6.150 11.333 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -4.907 -5.879 10.270 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -5.033 -5.505 14.126 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -3.221 -7.013 15.186 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -3.299 -7.765 9.888 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -1.283 -8.949 14.273 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -1.471 -9.433 10.008 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -0.466 -10.031 12.195 1.00 0.00 H new ATOM 374 N VAL A 24 -5.418 -2.485 9.886 1.00 0.00 N ATOM 375 CA VAL A 24 -4.842 -1.667 8.782 1.00 0.00 C ATOM 376 C VAL A 24 -4.506 -0.268 9.305 1.00 0.00 C ATOM 377 O VAL A 24 -5.267 0.318 10.049 1.00 0.00 O ATOM 378 CB VAL A 24 -5.934 -1.611 7.713 1.00 0.00 C ATOM 379 CG1 VAL A 24 -5.400 -0.881 6.480 1.00 0.00 C ATOM 380 CG2 VAL A 24 -6.334 -3.035 7.318 1.00 0.00 C ATOM 0 H VAL A 24 -6.379 -2.257 10.140 1.00 0.00 H new ATOM 0 HA VAL A 24 -3.920 -2.087 8.381 1.00 0.00 H new ATOM 0 HB VAL A 24 -6.801 -1.082 8.108 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -6.177 -0.840 5.717 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -5.108 0.132 6.755 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -4.534 -1.414 6.088 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -7.112 -2.996 6.556 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -5.465 -3.561 6.922 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -6.710 -3.564 8.194 1.00 0.00 H new ATOM 390 N ARG A 25 -3.367 0.269 8.950 1.00 0.00 N ATOM 391 CA ARG A 25 -3.006 1.621 9.472 1.00 0.00 C ATOM 392 C ARG A 25 -2.775 2.635 8.340 1.00 0.00 C ATOM 393 O ARG A 25 -2.992 3.817 8.520 1.00 0.00 O ATOM 394 CB ARG A 25 -1.724 1.409 10.285 1.00 0.00 C ATOM 395 CG ARG A 25 -0.558 1.056 9.357 1.00 0.00 C ATOM 396 CD ARG A 25 0.322 2.291 9.152 1.00 0.00 C ATOM 397 NE ARG A 25 0.967 2.523 10.474 1.00 0.00 N ATOM 398 CZ ARG A 25 1.983 3.337 10.572 1.00 0.00 C ATOM 399 NH1 ARG A 25 1.926 4.521 10.025 1.00 0.00 N ATOM 400 NH2 ARG A 25 3.055 2.966 11.217 1.00 0.00 N ATOM 0 H ARG A 25 -2.681 -0.162 8.331 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.814 2.037 10.074 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.489 2.312 10.848 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.874 0.610 11.012 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.030 0.245 9.786 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.937 0.703 8.398 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.066 2.122 8.373 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.271 3.152 8.845 1.00 0.00 H new ATOM 0 HE ARG A 25 0.615 2.046 11.304 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.088 4.810 9.521 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.720 5.157 10.102 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.099 2.041 11.644 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.849 3.601 11.294 1.00 0.00 H new ATOM 414 N SER A 26 -2.339 2.205 7.183 1.00 0.00 N ATOM 415 CA SER A 26 -2.108 3.191 6.082 1.00 0.00 C ATOM 416 C SER A 26 -1.752 2.482 4.774 1.00 0.00 C ATOM 417 O SER A 26 -2.063 1.325 4.577 1.00 0.00 O ATOM 418 CB SER A 26 -0.932 4.042 6.556 1.00 0.00 C ATOM 419 OG SER A 26 0.238 3.238 6.614 1.00 0.00 O ATOM 0 H SER A 26 -2.136 1.232 6.954 1.00 0.00 H new ATOM 0 HA SER A 26 -3.000 3.785 5.881 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.778 4.880 5.876 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.146 4.464 7.538 1.00 0.00 H new ATOM 0 HG SER A 26 0.954 3.734 7.064 1.00 0.00 H new ATOM 425 N TYR A 27 -1.102 3.176 3.875 1.00 0.00 N ATOM 426 CA TYR A 27 -0.729 2.544 2.579 1.00 0.00 C ATOM 427 C TYR A 27 0.447 3.287 1.923 1.00 0.00 C ATOM 428 O TYR A 27 1.064 4.147 2.518 1.00 0.00 O ATOM 429 CB TYR A 27 -2.000 2.637 1.717 1.00 0.00 C ATOM 430 CG TYR A 27 -2.123 4.005 1.081 1.00 0.00 C ATOM 431 CD1 TYR A 27 -2.413 5.121 1.872 1.00 0.00 C ATOM 432 CD2 TYR A 27 -1.936 4.151 -0.297 1.00 0.00 C ATOM 433 CE1 TYR A 27 -2.516 6.385 1.282 1.00 0.00 C ATOM 434 CE2 TYR A 27 -2.037 5.413 -0.887 1.00 0.00 C ATOM 435 CZ TYR A 27 -2.329 6.533 -0.098 1.00 0.00 C ATOM 436 OH TYR A 27 -2.428 7.780 -0.679 1.00 0.00 O ATOM 0 H TYR A 27 -0.815 4.149 3.984 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.397 1.513 2.703 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -1.975 1.872 0.941 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.877 2.438 2.333 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -2.557 5.007 2.936 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.713 3.287 -0.906 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -2.740 7.248 1.891 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -1.890 5.525 -1.951 1.00 0.00 H new ATOM 0 HH TYR A 27 -2.269 7.705 -1.643 1.00 0.00 H new ATOM 446 N GLU A 28 0.738 2.964 0.689 1.00 0.00 N ATOM 447 CA GLU A 28 1.850 3.648 -0.038 1.00 0.00 C ATOM 448 C GLU A 28 1.981 3.070 -1.453 1.00 0.00 C ATOM 449 O GLU A 28 1.636 1.931 -1.701 1.00 0.00 O ATOM 450 CB GLU A 28 3.120 3.370 0.776 1.00 0.00 C ATOM 451 CG GLU A 28 3.253 1.869 1.046 1.00 0.00 C ATOM 452 CD GLU A 28 4.422 1.307 0.236 1.00 0.00 C ATOM 453 OE1 GLU A 28 4.585 1.723 -0.900 1.00 0.00 O ATOM 454 OE2 GLU A 28 5.135 0.469 0.764 1.00 0.00 O ATOM 0 H GLU A 28 0.249 2.250 0.149 1.00 0.00 H new ATOM 0 HA GLU A 28 1.672 4.719 -0.138 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.995 3.729 0.234 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.084 3.915 1.719 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.416 1.693 2.109 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.330 1.357 0.776 1.00 0.00 H new ATOM 461 N PHE A 29 2.473 3.845 -2.381 1.00 0.00 N ATOM 462 CA PHE A 29 2.620 3.336 -3.777 1.00 0.00 C ATOM 463 C PHE A 29 4.081 2.976 -4.063 1.00 0.00 C ATOM 464 O PHE A 29 4.993 3.533 -3.483 1.00 0.00 O ATOM 465 CB PHE A 29 2.170 4.493 -4.671 1.00 0.00 C ATOM 466 CG PHE A 29 1.256 3.972 -5.756 1.00 0.00 C ATOM 467 CD1 PHE A 29 1.785 3.243 -6.827 1.00 0.00 C ATOM 468 CD2 PHE A 29 -0.120 4.220 -5.690 1.00 0.00 C ATOM 469 CE1 PHE A 29 0.938 2.762 -7.834 1.00 0.00 C ATOM 470 CE2 PHE A 29 -0.967 3.739 -6.696 1.00 0.00 C ATOM 471 CZ PHE A 29 -0.438 3.010 -7.767 1.00 0.00 C ATOM 0 H PHE A 29 2.779 4.807 -2.235 1.00 0.00 H new ATOM 0 HA PHE A 29 2.033 2.434 -3.948 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.652 5.245 -4.076 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.038 4.980 -5.116 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.847 3.051 -6.877 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.528 4.782 -4.863 1.00 0.00 H new ATOM 0 HE1 PHE A 29 1.346 2.200 -8.661 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -2.029 3.931 -6.645 1.00 0.00 H new ATOM 0 HZ PHE A 29 -1.092 2.639 -8.542 1.00 0.00 H new ATOM 481 N THR A 30 4.310 2.049 -4.954 1.00 0.00 N ATOM 482 CA THR A 30 5.712 1.654 -5.280 1.00 0.00 C ATOM 483 C THR A 30 6.427 2.792 -6.015 1.00 0.00 C ATOM 484 O THR A 30 5.813 3.748 -6.446 1.00 0.00 O ATOM 485 CB THR A 30 5.582 0.427 -6.187 1.00 0.00 C ATOM 486 OG1 THR A 30 4.399 0.536 -6.966 1.00 0.00 O ATOM 487 CG2 THR A 30 5.516 -0.840 -5.331 1.00 0.00 C ATOM 0 H THR A 30 3.587 1.548 -5.471 1.00 0.00 H new ATOM 0 HA THR A 30 6.296 1.438 -4.385 1.00 0.00 H new ATOM 0 HB THR A 30 6.448 0.372 -6.847 1.00 0.00 H new ATOM 0 HG1 THR A 30 3.642 0.167 -6.465 1.00 0.00 H new ATOM 0 HG21 THR A 30 5.423 -1.712 -5.978 1.00 0.00 H new ATOM 0 HG22 THR A 30 6.425 -0.925 -4.736 1.00 0.00 H new ATOM 0 HG23 THR A 30 4.652 -0.787 -4.668 1.00 0.00 H new ATOM 495 N SER A 31 7.722 2.697 -6.162 1.00 0.00 N ATOM 496 CA SER A 31 8.474 3.773 -6.867 1.00 0.00 C ATOM 497 C SER A 31 8.521 3.492 -8.373 1.00 0.00 C ATOM 498 O SER A 31 8.058 2.469 -8.837 1.00 0.00 O ATOM 499 CB SER A 31 9.880 3.729 -6.272 1.00 0.00 C ATOM 500 OG SER A 31 10.205 5.008 -5.742 1.00 0.00 O ATOM 0 H SER A 31 8.290 1.920 -5.824 1.00 0.00 H new ATOM 0 HA SER A 31 8.007 4.750 -6.742 1.00 0.00 H new ATOM 0 HB2 SER A 31 9.932 2.974 -5.488 1.00 0.00 H new ATOM 0 HB3 SER A 31 10.603 3.445 -7.037 1.00 0.00 H new ATOM 0 HG SER A 31 11.106 4.983 -5.358 1.00 0.00 H new ATOM 506 N ASN A 32 9.076 4.393 -9.136 1.00 0.00 N ATOM 507 CA ASN A 32 9.152 4.178 -10.611 1.00 0.00 C ATOM 508 C ASN A 32 10.332 3.264 -10.953 1.00 0.00 C ATOM 509 O ASN A 32 10.322 2.569 -11.950 1.00 0.00 O ATOM 510 CB ASN A 32 9.366 5.572 -11.203 1.00 0.00 C ATOM 511 CG ASN A 32 9.323 5.491 -12.730 1.00 0.00 C ATOM 512 OD1 ASN A 32 9.999 4.676 -13.326 1.00 0.00 O ATOM 513 ND2 ASN A 32 8.552 6.309 -13.393 1.00 0.00 N ATOM 0 H ASN A 32 9.480 5.268 -8.803 1.00 0.00 H new ATOM 0 HA ASN A 32 8.255 3.700 -11.005 1.00 0.00 H new ATOM 0 HB2 ASN A 32 8.596 6.254 -10.843 1.00 0.00 H new ATOM 0 HB3 ASN A 32 10.325 5.974 -10.877 1.00 0.00 H new ATOM 0 HD21 ASN A 32 8.517 6.264 -14.411 1.00 0.00 H new ATOM 0 HD22 ASN A 32 7.984 6.993 -12.893 1.00 0.00 H new ATOM 520 N SER A 33 11.350 3.260 -10.136 1.00 0.00 N ATOM 521 CA SER A 33 12.528 2.390 -10.417 1.00 0.00 C ATOM 522 C SER A 33 12.100 0.922 -10.468 1.00 0.00 C ATOM 523 O SER A 33 12.739 0.099 -11.094 1.00 0.00 O ATOM 524 CB SER A 33 13.484 2.629 -9.250 1.00 0.00 C ATOM 525 OG SER A 33 14.651 3.288 -9.725 1.00 0.00 O ATOM 0 H SER A 33 11.417 3.821 -9.287 1.00 0.00 H new ATOM 0 HA SER A 33 12.991 2.619 -11.377 1.00 0.00 H new ATOM 0 HB2 SER A 33 12.997 3.233 -8.484 1.00 0.00 H new ATOM 0 HB3 SER A 33 13.752 1.681 -8.785 1.00 0.00 H new ATOM 0 HG SER A 33 15.266 3.444 -8.978 1.00 0.00 H new ATOM 531 N CYS A 34 11.023 0.586 -9.812 1.00 0.00 N ATOM 532 CA CYS A 34 10.554 -0.830 -9.822 1.00 0.00 C ATOM 533 C CYS A 34 10.008 -1.199 -11.203 1.00 0.00 C ATOM 534 O CYS A 34 9.405 -0.390 -11.880 1.00 0.00 O ATOM 535 CB CYS A 34 9.439 -0.885 -8.777 1.00 0.00 C ATOM 536 SG CYS A 34 10.130 -0.567 -7.135 1.00 0.00 S ATOM 0 H CYS A 34 10.447 1.230 -9.270 1.00 0.00 H new ATOM 0 HA CYS A 34 11.359 -1.531 -9.600 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.672 -0.146 -9.009 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.956 -1.862 -8.797 1.00 0.00 H new ATOM 541 N SER A 35 10.211 -2.417 -11.624 1.00 0.00 N ATOM 542 CA SER A 35 9.697 -2.838 -12.959 1.00 0.00 C ATOM 543 C SER A 35 8.212 -3.200 -12.859 1.00 0.00 C ATOM 544 O SER A 35 7.498 -3.208 -13.843 1.00 0.00 O ATOM 545 CB SER A 35 10.527 -4.067 -13.332 1.00 0.00 C ATOM 546 OG SER A 35 9.771 -4.900 -14.203 1.00 0.00 O ATOM 0 H SER A 35 10.710 -3.138 -11.103 1.00 0.00 H new ATOM 0 HA SER A 35 9.782 -2.049 -13.706 1.00 0.00 H new ATOM 0 HB2 SER A 35 11.454 -3.760 -13.817 1.00 0.00 H new ATOM 0 HB3 SER A 35 10.805 -4.618 -12.434 1.00 0.00 H new ATOM 0 HG SER A 35 10.302 -5.688 -14.445 1.00 0.00 H new ATOM 552 N GLN A 36 7.741 -3.496 -11.678 1.00 0.00 N ATOM 553 CA GLN A 36 6.303 -3.854 -11.513 1.00 0.00 C ATOM 554 C GLN A 36 5.618 -2.866 -10.567 1.00 0.00 C ATOM 555 O GLN A 36 5.676 -3.006 -9.361 1.00 0.00 O ATOM 556 CB GLN A 36 6.314 -5.257 -10.906 1.00 0.00 C ATOM 557 CG GLN A 36 6.601 -6.287 -11.999 1.00 0.00 C ATOM 558 CD GLN A 36 7.862 -7.076 -11.637 1.00 0.00 C ATOM 559 OE1 GLN A 36 8.874 -6.501 -11.291 1.00 0.00 O ATOM 560 NE2 GLN A 36 7.841 -8.380 -11.704 1.00 0.00 N ATOM 0 H GLN A 36 8.291 -3.505 -10.819 1.00 0.00 H new ATOM 0 HA GLN A 36 5.757 -3.821 -12.456 1.00 0.00 H new ATOM 0 HB2 GLN A 36 7.072 -5.320 -10.125 1.00 0.00 H new ATOM 0 HB3 GLN A 36 5.353 -5.468 -10.436 1.00 0.00 H new ATOM 0 HG2 GLN A 36 5.754 -6.964 -12.107 1.00 0.00 H new ATOM 0 HG3 GLN A 36 6.734 -5.787 -12.959 1.00 0.00 H new ATOM 0 HE21 GLN A 36 6.990 -8.862 -11.995 1.00 0.00 H new ATOM 0 HE22 GLN A 36 8.675 -8.916 -11.466 1.00 0.00 H new ATOM 569 N ARG A 37 4.970 -1.866 -11.099 1.00 0.00 N ATOM 570 CA ARG A 37 4.286 -0.874 -10.220 1.00 0.00 C ATOM 571 C ARG A 37 3.113 -1.536 -9.492 1.00 0.00 C ATOM 572 O ARG A 37 2.438 -2.394 -10.027 1.00 0.00 O ATOM 573 CB ARG A 37 3.794 0.229 -11.163 1.00 0.00 C ATOM 574 CG ARG A 37 2.806 -0.355 -12.175 1.00 0.00 C ATOM 575 CD ARG A 37 2.031 0.783 -12.845 1.00 0.00 C ATOM 576 NE ARG A 37 3.002 1.412 -13.783 1.00 0.00 N ATOM 577 CZ ARG A 37 3.186 2.704 -13.765 1.00 0.00 C ATOM 578 NH1 ARG A 37 3.427 3.312 -12.636 1.00 0.00 N ATOM 579 NH2 ARG A 37 3.125 3.387 -14.875 1.00 0.00 N ATOM 0 H ARG A 37 4.884 -1.693 -12.101 1.00 0.00 H new ATOM 0 HA ARG A 37 4.949 -0.476 -9.451 1.00 0.00 H new ATOM 0 HB2 ARG A 37 3.315 1.023 -10.590 1.00 0.00 H new ATOM 0 HB3 ARG A 37 4.639 0.678 -11.684 1.00 0.00 H new ATOM 0 HG2 ARG A 37 3.340 -0.938 -12.926 1.00 0.00 H new ATOM 0 HG3 ARG A 37 2.116 -1.035 -11.675 1.00 0.00 H new ATOM 0 HD2 ARG A 37 1.157 0.406 -13.376 1.00 0.00 H new ATOM 0 HD3 ARG A 37 1.671 1.502 -12.109 1.00 0.00 H new ATOM 0 HE ARG A 37 3.524 0.832 -14.440 1.00 0.00 H new ATOM 0 HH11 ARG A 37 3.472 2.778 -11.768 1.00 0.00 H new ATOM 0 HH12 ARG A 37 3.571 4.322 -12.621 1.00 0.00 H new ATOM 0 HH21 ARG A 37 2.934 2.911 -15.757 1.00 0.00 H new ATOM 0 HH22 ARG A 37 3.269 4.397 -14.861 1.00 0.00 H new ATOM 593 N ALA A 38 2.868 -1.147 -8.270 1.00 0.00 N ATOM 594 CA ALA A 38 1.743 -1.753 -7.503 1.00 0.00 C ATOM 595 C ALA A 38 1.507 -0.967 -6.210 1.00 0.00 C ATOM 596 O ALA A 38 2.415 -0.381 -5.655 1.00 0.00 O ATOM 597 CB ALA A 38 2.200 -3.178 -7.189 1.00 0.00 C ATOM 0 H ALA A 38 3.399 -0.435 -7.769 1.00 0.00 H new ATOM 0 HA ALA A 38 0.806 -1.740 -8.060 1.00 0.00 H new ATOM 0 HB1 ALA A 38 1.423 -3.693 -6.623 1.00 0.00 H new ATOM 0 HB2 ALA A 38 2.387 -3.714 -8.120 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.116 -3.145 -6.600 1.00 0.00 H new ATOM 603 N VAL A 39 0.296 -0.950 -5.728 1.00 0.00 N ATOM 604 CA VAL A 39 0.006 -0.202 -4.471 1.00 0.00 C ATOM 605 C VAL A 39 0.327 -1.070 -3.253 1.00 0.00 C ATOM 606 O VAL A 39 0.428 -2.277 -3.348 1.00 0.00 O ATOM 607 CB VAL A 39 -1.490 0.107 -4.527 1.00 0.00 C ATOM 608 CG1 VAL A 39 -1.920 0.793 -3.229 1.00 0.00 C ATOM 609 CG2 VAL A 39 -1.773 1.033 -5.711 1.00 0.00 C ATOM 0 H VAL A 39 -0.505 -1.421 -6.149 1.00 0.00 H new ATOM 0 HA VAL A 39 0.606 0.704 -4.384 1.00 0.00 H new ATOM 0 HB VAL A 39 -2.049 -0.821 -4.648 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.987 1.013 -3.270 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.717 0.134 -2.385 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -1.363 1.722 -3.106 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -2.839 1.255 -5.753 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.214 1.961 -5.589 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.467 0.544 -6.636 1.00 0.00 H new ATOM 619 N ILE A 40 0.490 -0.465 -2.111 1.00 0.00 N ATOM 620 CA ILE A 40 0.806 -1.252 -0.891 1.00 0.00 C ATOM 621 C ILE A 40 -0.060 -0.773 0.281 1.00 0.00 C ATOM 622 O ILE A 40 -0.469 0.370 0.342 1.00 0.00 O ATOM 623 CB ILE A 40 2.290 -0.974 -0.629 1.00 0.00 C ATOM 624 CG1 ILE A 40 3.135 -1.690 -1.681 1.00 0.00 C ATOM 625 CG2 ILE A 40 2.685 -1.478 0.761 1.00 0.00 C ATOM 626 CD1 ILE A 40 4.410 -0.885 -1.937 1.00 0.00 C ATOM 0 H ILE A 40 0.418 0.543 -1.971 1.00 0.00 H new ATOM 0 HA ILE A 40 0.607 -2.317 -1.010 1.00 0.00 H new ATOM 0 HB ILE A 40 2.462 0.101 -0.682 1.00 0.00 H new ATOM 0 HG12 ILE A 40 3.387 -2.694 -1.340 1.00 0.00 H new ATOM 0 HG13 ILE A 40 2.569 -1.800 -2.606 1.00 0.00 H new ATOM 0 HG21 ILE A 40 3.742 -1.275 0.935 1.00 0.00 H new ATOM 0 HG22 ILE A 40 2.088 -0.967 1.516 1.00 0.00 H new ATOM 0 HG23 ILE A 40 2.507 -2.552 0.823 1.00 0.00 H new ATOM 0 HD11 ILE A 40 5.016 -1.393 -2.687 1.00 0.00 H new ATOM 0 HD12 ILE A 40 4.146 0.110 -2.296 1.00 0.00 H new ATOM 0 HD13 ILE A 40 4.977 -0.798 -1.010 1.00 0.00 H new ATOM 638 N PHE A 41 -0.332 -1.643 1.211 1.00 0.00 N ATOM 639 CA PHE A 41 -1.158 -1.254 2.389 1.00 0.00 C ATOM 640 C PHE A 41 -0.460 -1.732 3.661 1.00 0.00 C ATOM 641 O PHE A 41 -0.006 -2.856 3.736 1.00 0.00 O ATOM 642 CB PHE A 41 -2.489 -1.978 2.187 1.00 0.00 C ATOM 643 CG PHE A 41 -3.159 -1.432 0.953 1.00 0.00 C ATOM 644 CD1 PHE A 41 -3.462 -0.072 0.874 1.00 0.00 C ATOM 645 CD2 PHE A 41 -3.467 -2.280 -0.114 1.00 0.00 C ATOM 646 CE1 PHE A 41 -4.076 0.446 -0.270 1.00 0.00 C ATOM 647 CE2 PHE A 41 -4.080 -1.764 -1.262 1.00 0.00 C ATOM 648 CZ PHE A 41 -4.384 -0.400 -1.340 1.00 0.00 C ATOM 0 H PHE A 41 -0.016 -2.613 1.207 1.00 0.00 H new ATOM 0 HA PHE A 41 -1.302 -0.178 2.481 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -2.323 -3.050 2.083 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -3.130 -1.838 3.057 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -3.221 0.582 1.699 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -3.232 -3.332 -0.053 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -4.312 1.498 -0.327 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -4.318 -2.418 -2.087 1.00 0.00 H new ATOM 0 HZ PHE A 41 -4.856 -0.001 -2.226 1.00 0.00 H new ATOM 658 N THR A 42 -0.345 -0.893 4.654 1.00 0.00 N ATOM 659 CA THR A 42 0.358 -1.330 5.892 1.00 0.00 C ATOM 660 C THR A 42 -0.636 -1.643 7.011 1.00 0.00 C ATOM 661 O THR A 42 -1.706 -1.070 7.089 1.00 0.00 O ATOM 662 CB THR A 42 1.271 -0.164 6.288 1.00 0.00 C ATOM 663 OG1 THR A 42 1.533 0.653 5.153 1.00 0.00 O ATOM 664 CG2 THR A 42 2.589 -0.714 6.833 1.00 0.00 C ATOM 0 H THR A 42 -0.702 0.063 4.663 1.00 0.00 H new ATOM 0 HA THR A 42 0.925 -2.245 5.721 1.00 0.00 H new ATOM 0 HB THR A 42 0.777 0.434 7.054 1.00 0.00 H new ATOM 0 HG1 THR A 42 1.218 1.565 5.326 1.00 0.00 H new ATOM 0 HG21 THR A 42 3.240 0.114 7.115 1.00 0.00 H new ATOM 0 HG22 THR A 42 2.391 -1.334 7.707 1.00 0.00 H new ATOM 0 HG23 THR A 42 3.078 -1.314 6.066 1.00 0.00 H new ATOM 672 N THR A 43 -0.283 -2.562 7.876 1.00 0.00 N ATOM 673 CA THR A 43 -1.197 -2.936 8.992 1.00 0.00 C ATOM 674 C THR A 43 -0.697 -2.373 10.325 1.00 0.00 C ATOM 675 O THR A 43 0.363 -1.787 10.409 1.00 0.00 O ATOM 676 CB THR A 43 -1.178 -4.465 9.018 1.00 0.00 C ATOM 677 OG1 THR A 43 0.164 -4.919 9.121 1.00 0.00 O ATOM 678 CG2 THR A 43 -1.803 -5.008 7.731 1.00 0.00 C ATOM 0 H THR A 43 0.602 -3.069 7.854 1.00 0.00 H new ATOM 0 HA THR A 43 -2.200 -2.535 8.846 1.00 0.00 H new ATOM 0 HB THR A 43 -1.750 -4.820 9.875 1.00 0.00 H new ATOM 0 HG1 THR A 43 0.605 -4.835 8.250 1.00 0.00 H new ATOM 0 HG21 THR A 43 -1.789 -6.098 7.751 1.00 0.00 H new ATOM 0 HG22 THR A 43 -2.833 -4.660 7.652 1.00 0.00 H new ATOM 0 HG23 THR A 43 -1.233 -4.653 6.872 1.00 0.00 H new ATOM 686 N LYS A 44 -1.462 -2.552 11.370 1.00 0.00 N ATOM 687 CA LYS A 44 -1.048 -2.029 12.703 1.00 0.00 C ATOM 688 C LYS A 44 0.122 -2.844 13.261 1.00 0.00 C ATOM 689 O LYS A 44 0.822 -2.409 14.155 1.00 0.00 O ATOM 690 CB LYS A 44 -2.282 -2.188 13.591 1.00 0.00 C ATOM 691 CG LYS A 44 -3.093 -0.890 13.576 1.00 0.00 C ATOM 692 CD LYS A 44 -2.911 -0.157 14.907 1.00 0.00 C ATOM 693 CE LYS A 44 -3.447 1.271 14.781 1.00 0.00 C ATOM 694 NZ LYS A 44 -4.824 1.217 15.344 1.00 0.00 N ATOM 0 H LYS A 44 -2.358 -3.039 11.356 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.711 -0.994 12.649 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -2.895 -3.016 13.235 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -1.981 -2.429 14.610 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -2.767 -0.255 12.752 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -4.148 -1.110 13.411 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.438 -0.686 15.701 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -1.857 -0.138 15.183 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -2.823 1.976 15.330 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -3.458 1.598 13.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -5.257 2.161 15.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -5.396 0.543 14.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -4.781 0.910 16.337 1.00 0.00 H new ATOM 708 N ARG A 45 0.339 -4.024 12.748 1.00 0.00 N ATOM 709 CA ARG A 45 1.464 -4.858 13.260 1.00 0.00 C ATOM 710 C ARG A 45 2.735 -4.605 12.444 1.00 0.00 C ATOM 711 O ARG A 45 3.653 -5.400 12.448 1.00 0.00 O ATOM 712 CB ARG A 45 0.996 -6.303 13.090 1.00 0.00 C ATOM 713 CG ARG A 45 2.078 -7.253 13.610 1.00 0.00 C ATOM 714 CD ARG A 45 1.426 -8.389 14.399 1.00 0.00 C ATOM 715 NE ARG A 45 2.390 -8.700 15.491 1.00 0.00 N ATOM 716 CZ ARG A 45 2.200 -8.215 16.687 1.00 0.00 C ATOM 717 NH1 ARG A 45 2.039 -6.931 16.851 1.00 0.00 N ATOM 718 NH2 ARG A 45 2.172 -9.013 17.719 1.00 0.00 N ATOM 0 H ARG A 45 -0.211 -4.446 12.000 1.00 0.00 H new ATOM 0 HA ARG A 45 1.706 -4.626 14.297 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.065 -6.462 13.634 1.00 0.00 H new ATOM 0 HB3 ARG A 45 0.790 -6.509 12.040 1.00 0.00 H new ATOM 0 HG2 ARG A 45 2.652 -7.658 12.777 1.00 0.00 H new ATOM 0 HG3 ARG A 45 2.778 -6.710 14.245 1.00 0.00 H new ATOM 0 HD2 ARG A 45 0.459 -8.087 14.800 1.00 0.00 H new ATOM 0 HD3 ARG A 45 1.251 -9.259 13.767 1.00 0.00 H new ATOM 0 HE ARG A 45 3.199 -9.292 15.304 1.00 0.00 H new ATOM 0 HH11 ARG A 45 2.062 -6.307 16.044 1.00 0.00 H new ATOM 0 HH12 ARG A 45 1.890 -6.551 17.786 1.00 0.00 H new ATOM 0 HH21 ARG A 45 2.299 -10.017 17.591 1.00 0.00 H new ATOM 0 HH22 ARG A 45 2.023 -8.633 18.654 1.00 0.00 H new ATOM 732 N GLY A 46 2.796 -3.505 11.744 1.00 0.00 N ATOM 733 CA GLY A 46 4.011 -3.206 10.933 1.00 0.00 C ATOM 734 C GLY A 46 4.107 -4.193 9.768 1.00 0.00 C ATOM 735 O GLY A 46 5.175 -4.457 9.252 1.00 0.00 O ATOM 0 H GLY A 46 2.059 -2.802 11.698 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.966 -2.185 10.555 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.903 -3.276 11.556 1.00 0.00 H new ATOM 739 N LYS A 47 3.001 -4.741 9.347 1.00 0.00 N ATOM 740 CA LYS A 47 3.032 -5.709 8.216 1.00 0.00 C ATOM 741 C LYS A 47 2.615 -5.018 6.916 1.00 0.00 C ATOM 742 O LYS A 47 1.444 -4.876 6.624 1.00 0.00 O ATOM 743 CB LYS A 47 2.027 -6.797 8.595 1.00 0.00 C ATOM 744 CG LYS A 47 2.645 -8.173 8.339 1.00 0.00 C ATOM 745 CD LYS A 47 3.099 -8.783 9.666 1.00 0.00 C ATOM 746 CE LYS A 47 2.078 -9.827 10.125 1.00 0.00 C ATOM 747 NZ LYS A 47 2.867 -10.816 10.911 1.00 0.00 N ATOM 0 H LYS A 47 2.076 -4.560 9.738 1.00 0.00 H new ATOM 0 HA LYS A 47 4.029 -6.118 8.050 1.00 0.00 H new ATOM 0 HB2 LYS A 47 1.749 -6.701 9.645 1.00 0.00 H new ATOM 0 HB3 LYS A 47 1.113 -6.682 8.012 1.00 0.00 H new ATOM 0 HG2 LYS A 47 1.918 -8.826 7.856 1.00 0.00 H new ATOM 0 HG3 LYS A 47 3.492 -8.082 7.659 1.00 0.00 H new ATOM 0 HD2 LYS A 47 4.079 -9.245 9.549 1.00 0.00 H new ATOM 0 HD3 LYS A 47 3.202 -8.003 10.421 1.00 0.00 H new ATOM 0 HE2 LYS A 47 1.295 -9.373 10.733 1.00 0.00 H new ATOM 0 HE3 LYS A 47 1.587 -10.300 9.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 2.236 -11.565 11.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 3.600 -11.236 10.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 3.317 -10.338 11.718 1.00 0.00 H new ATOM 761 N LYS A 48 3.566 -4.587 6.132 1.00 0.00 N ATOM 762 CA LYS A 48 3.224 -3.904 4.850 1.00 0.00 C ATOM 763 C LYS A 48 2.875 -4.939 3.778 1.00 0.00 C ATOM 764 O LYS A 48 3.584 -5.904 3.580 1.00 0.00 O ATOM 765 CB LYS A 48 4.485 -3.131 4.467 1.00 0.00 C ATOM 766 CG LYS A 48 4.185 -2.226 3.271 1.00 0.00 C ATOM 767 CD LYS A 48 4.423 -0.767 3.664 1.00 0.00 C ATOM 768 CE LYS A 48 5.913 -0.545 3.930 1.00 0.00 C ATOM 769 NZ LYS A 48 5.963 0.520 4.971 1.00 0.00 N ATOM 0 H LYS A 48 4.564 -4.678 6.323 1.00 0.00 H new ATOM 0 HA LYS A 48 2.360 -3.247 4.946 1.00 0.00 H new ATOM 0 HB2 LYS A 48 4.829 -2.534 5.311 1.00 0.00 H new ATOM 0 HB3 LYS A 48 5.288 -3.825 4.219 1.00 0.00 H new ATOM 0 HG2 LYS A 48 4.822 -2.495 2.429 1.00 0.00 H new ATOM 0 HG3 LYS A 48 3.153 -2.363 2.947 1.00 0.00 H new ATOM 0 HD2 LYS A 48 4.083 -0.105 2.868 1.00 0.00 H new ATOM 0 HD3 LYS A 48 3.843 -0.520 4.554 1.00 0.00 H new ATOM 0 HE2 LYS A 48 6.393 -1.460 4.278 1.00 0.00 H new ATOM 0 HE3 LYS A 48 6.434 -0.236 3.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 6.954 0.728 5.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 5.505 1.381 4.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 5.465 0.195 5.824 1.00 0.00 H new ATOM 783 N VAL A 49 1.780 -4.749 3.089 1.00 0.00 N ATOM 784 CA VAL A 49 1.386 -5.736 2.037 1.00 0.00 C ATOM 785 C VAL A 49 1.265 -5.064 0.662 1.00 0.00 C ATOM 786 O VAL A 49 0.782 -3.956 0.539 1.00 0.00 O ATOM 787 CB VAL A 49 0.028 -6.271 2.487 1.00 0.00 C ATOM 788 CG1 VAL A 49 -0.455 -7.333 1.497 1.00 0.00 C ATOM 789 CG2 VAL A 49 0.162 -6.896 3.878 1.00 0.00 C ATOM 0 H VAL A 49 1.145 -3.960 3.207 1.00 0.00 H new ATOM 0 HA VAL A 49 2.130 -6.525 1.929 1.00 0.00 H new ATOM 0 HB VAL A 49 -0.691 -5.453 2.523 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -1.424 -7.715 1.818 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -0.550 -6.890 0.506 1.00 0.00 H new ATOM 0 HG13 VAL A 49 0.264 -8.151 1.462 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -0.807 -7.278 4.200 1.00 0.00 H new ATOM 0 HG22 VAL A 49 0.881 -7.714 3.841 1.00 0.00 H new ATOM 0 HG23 VAL A 49 0.507 -6.141 4.584 1.00 0.00 H new ATOM 799 N CYS A 50 1.697 -5.738 -0.374 1.00 0.00 N ATOM 800 CA CYS A 50 1.608 -5.159 -1.749 1.00 0.00 C ATOM 801 C CYS A 50 0.272 -5.539 -2.401 1.00 0.00 C ATOM 802 O CYS A 50 -0.295 -6.574 -2.114 1.00 0.00 O ATOM 803 CB CYS A 50 2.760 -5.807 -2.525 1.00 0.00 C ATOM 804 SG CYS A 50 4.312 -4.946 -2.172 1.00 0.00 S ATOM 0 H CYS A 50 2.110 -6.670 -0.326 1.00 0.00 H new ATOM 0 HA CYS A 50 1.669 -4.071 -1.737 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.848 -6.858 -2.250 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.552 -5.774 -3.594 1.00 0.00 H new ATOM 809 N THR A 51 -0.224 -4.720 -3.291 1.00 0.00 N ATOM 810 CA THR A 51 -1.512 -5.041 -3.978 1.00 0.00 C ATOM 811 C THR A 51 -1.489 -4.476 -5.405 1.00 0.00 C ATOM 812 O THR A 51 -0.799 -3.518 -5.690 1.00 0.00 O ATOM 813 CB THR A 51 -2.602 -4.369 -3.138 1.00 0.00 C ATOM 814 OG1 THR A 51 -2.365 -2.970 -3.084 1.00 0.00 O ATOM 815 CG2 THR A 51 -2.584 -4.949 -1.724 1.00 0.00 C ATOM 0 H THR A 51 0.208 -3.840 -3.573 1.00 0.00 H new ATOM 0 HA THR A 51 -1.685 -6.114 -4.060 1.00 0.00 H new ATOM 0 HB THR A 51 -3.576 -4.552 -3.592 1.00 0.00 H new ATOM 0 HG1 THR A 51 -2.556 -2.641 -2.181 1.00 0.00 H new ATOM 0 HG21 THR A 51 -3.359 -4.471 -1.125 1.00 0.00 H new ATOM 0 HG22 THR A 51 -2.769 -6.022 -1.769 1.00 0.00 H new ATOM 0 HG23 THR A 51 -1.610 -4.767 -1.269 1.00 0.00 H new ATOM 823 N HIS A 52 -2.226 -5.070 -6.306 1.00 0.00 N ATOM 824 CA HIS A 52 -2.228 -4.575 -7.717 1.00 0.00 C ATOM 825 C HIS A 52 -3.078 -3.304 -7.852 1.00 0.00 C ATOM 826 O HIS A 52 -4.052 -3.133 -7.147 1.00 0.00 O ATOM 827 CB HIS A 52 -2.839 -5.715 -8.532 1.00 0.00 C ATOM 828 CG HIS A 52 -2.075 -5.879 -9.817 1.00 0.00 C ATOM 829 ND1 HIS A 52 -0.690 -5.912 -9.854 1.00 0.00 N ATOM 830 CD2 HIS A 52 -2.488 -6.024 -11.119 1.00 0.00 C ATOM 831 CE1 HIS A 52 -0.323 -6.070 -11.139 1.00 0.00 C ATOM 832 NE2 HIS A 52 -1.380 -6.144 -11.951 1.00 0.00 N ATOM 0 H HIS A 52 -2.826 -5.875 -6.128 1.00 0.00 H new ATOM 0 HA HIS A 52 -1.226 -4.313 -8.057 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -2.811 -6.642 -7.959 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -3.887 -5.503 -8.744 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -0.063 -5.831 -9.053 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -3.517 -6.042 -11.447 1.00 0.00 H new ATOM 0 HE1 HIS A 52 0.702 -6.130 -11.473 1.00 0.00 H new ATOM 840 N PRO A 53 -2.679 -2.448 -8.764 1.00 0.00 N ATOM 841 CA PRO A 53 -3.416 -1.182 -8.994 1.00 0.00 C ATOM 842 C PRO A 53 -4.691 -1.438 -9.806 1.00 0.00 C ATOM 843 O PRO A 53 -5.671 -0.732 -9.677 1.00 0.00 O ATOM 844 CB PRO A 53 -2.434 -0.336 -9.798 1.00 0.00 C ATOM 845 CG PRO A 53 -1.539 -1.318 -10.486 1.00 0.00 C ATOM 846 CD PRO A 53 -1.516 -2.576 -9.655 1.00 0.00 C ATOM 0 HA PRO A 53 -3.734 -0.703 -8.068 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -2.956 0.293 -10.519 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -1.864 0.328 -9.149 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -1.904 -1.530 -11.491 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -0.533 -0.911 -10.592 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -1.590 -3.466 -10.280 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -0.589 -2.661 -9.088 1.00 0.00 H new ATOM 854 N ARG A 54 -4.683 -2.440 -10.645 1.00 0.00 N ATOM 855 CA ARG A 54 -5.895 -2.733 -11.467 1.00 0.00 C ATOM 856 C ARG A 54 -7.091 -3.018 -10.555 1.00 0.00 C ATOM 857 O ARG A 54 -8.126 -2.391 -10.659 1.00 0.00 O ATOM 858 CB ARG A 54 -5.530 -3.976 -12.279 1.00 0.00 C ATOM 859 CG ARG A 54 -4.906 -3.554 -13.611 1.00 0.00 C ATOM 860 CD ARG A 54 -5.772 -4.064 -14.765 1.00 0.00 C ATOM 861 NE ARG A 54 -5.112 -3.550 -15.997 1.00 0.00 N ATOM 862 CZ ARG A 54 -5.112 -2.270 -16.253 1.00 0.00 C ATOM 863 NH1 ARG A 54 -6.139 -1.723 -16.843 1.00 0.00 N ATOM 864 NH2 ARG A 54 -4.085 -1.538 -15.918 1.00 0.00 N ATOM 0 H ARG A 54 -3.893 -3.067 -10.797 1.00 0.00 H new ATOM 0 HA ARG A 54 -6.175 -1.897 -12.108 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -4.831 -4.596 -11.719 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -6.419 -4.580 -12.458 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -4.822 -2.468 -13.658 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -3.896 -3.956 -13.695 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -5.823 -5.153 -14.769 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -6.795 -3.697 -14.683 1.00 0.00 H new ATOM 0 HE ARG A 54 -4.660 -4.199 -16.641 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -6.942 -2.296 -17.104 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -6.139 -0.723 -17.043 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -3.283 -1.966 -15.456 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -4.085 -0.538 -16.118 1.00 0.00 H new ATOM 878 N LYS A 55 -6.950 -3.954 -9.658 1.00 0.00 N ATOM 879 CA LYS A 55 -8.071 -4.281 -8.726 1.00 0.00 C ATOM 880 C LYS A 55 -8.643 -3.007 -8.101 1.00 0.00 C ATOM 881 O LYS A 55 -8.022 -2.397 -7.254 1.00 0.00 O ATOM 882 CB LYS A 55 -7.431 -5.147 -7.642 1.00 0.00 C ATOM 883 CG LYS A 55 -6.942 -6.459 -8.256 1.00 0.00 C ATOM 884 CD LYS A 55 -6.628 -7.453 -7.137 1.00 0.00 C ATOM 885 CE LYS A 55 -5.175 -7.278 -6.692 1.00 0.00 C ATOM 886 NZ LYS A 55 -4.995 -8.246 -5.575 1.00 0.00 N ATOM 0 H LYS A 55 -6.105 -4.510 -9.528 1.00 0.00 H new ATOM 0 HA LYS A 55 -8.893 -4.782 -9.237 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -6.597 -4.616 -7.183 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -8.153 -5.351 -6.851 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -7.703 -6.869 -8.920 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -6.053 -6.282 -8.861 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -7.300 -7.292 -6.294 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -6.793 -8.473 -7.485 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -4.484 -7.485 -7.509 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -4.983 -6.256 -6.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -4.778 -7.729 -4.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -5.869 -8.794 -5.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -4.211 -8.892 -5.798 1.00 0.00 H new ATOM 900 N LYS A 56 -9.832 -2.610 -8.488 1.00 0.00 N ATOM 901 CA LYS A 56 -10.439 -1.387 -7.876 1.00 0.00 C ATOM 902 C LYS A 56 -10.362 -1.513 -6.353 1.00 0.00 C ATOM 903 O LYS A 56 -10.287 -0.540 -5.628 1.00 0.00 O ATOM 904 CB LYS A 56 -11.894 -1.381 -8.346 1.00 0.00 C ATOM 905 CG LYS A 56 -12.168 -0.106 -9.146 1.00 0.00 C ATOM 906 CD LYS A 56 -12.968 0.875 -8.287 1.00 0.00 C ATOM 907 CE LYS A 56 -14.331 1.129 -8.935 1.00 0.00 C ATOM 908 NZ LYS A 56 -15.288 0.296 -8.156 1.00 0.00 N ATOM 0 H LYS A 56 -10.403 -3.075 -9.194 1.00 0.00 H new ATOM 0 HA LYS A 56 -9.930 -0.467 -8.163 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -12.092 -2.259 -8.962 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -12.564 -1.436 -7.488 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -11.228 0.350 -9.457 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -12.722 -0.346 -10.054 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -13.101 0.471 -7.283 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -12.422 1.813 -8.184 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -14.599 2.185 -8.890 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -14.327 0.846 -9.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -16.247 0.417 -8.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -15.012 -0.704 -8.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -15.275 0.593 -7.159 1.00 0.00 H new ATOM 922 N TRP A 57 -10.349 -2.731 -5.879 1.00 0.00 N ATOM 923 CA TRP A 57 -10.240 -2.995 -4.416 1.00 0.00 C ATOM 924 C TRP A 57 -9.122 -2.143 -3.814 1.00 0.00 C ATOM 925 O TRP A 57 -9.275 -1.542 -2.768 1.00 0.00 O ATOM 926 CB TRP A 57 -9.880 -4.483 -4.360 1.00 0.00 C ATOM 927 CG TRP A 57 -9.792 -4.956 -2.951 1.00 0.00 C ATOM 928 CD1 TRP A 57 -10.724 -5.712 -2.339 1.00 0.00 C ATOM 929 CD2 TRP A 57 -8.728 -4.746 -1.980 1.00 0.00 C ATOM 930 NE1 TRP A 57 -10.307 -5.977 -1.046 1.00 0.00 N ATOM 931 CE2 TRP A 57 -9.079 -5.400 -0.778 1.00 0.00 C ATOM 932 CE3 TRP A 57 -7.507 -4.054 -2.026 1.00 0.00 C ATOM 933 CZ2 TRP A 57 -8.244 -5.371 0.339 1.00 0.00 C ATOM 934 CZ3 TRP A 57 -6.665 -4.024 -0.903 1.00 0.00 C ATOM 935 CH2 TRP A 57 -7.033 -4.681 0.277 1.00 0.00 C ATOM 0 H TRP A 57 -10.411 -3.569 -6.457 1.00 0.00 H new ATOM 0 HA TRP A 57 -11.145 -2.755 -3.858 1.00 0.00 H new ATOM 0 HB2 TRP A 57 -10.631 -5.063 -4.896 1.00 0.00 H new ATOM 0 HB3 TRP A 57 -8.928 -4.650 -4.864 1.00 0.00 H new ATOM 0 HD1 TRP A 57 -11.646 -6.055 -2.784 1.00 0.00 H new ATOM 0 HE1 TRP A 57 -10.840 -6.529 -0.374 1.00 0.00 H new ATOM 0 HE3 TRP A 57 -7.214 -3.542 -2.931 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 -8.533 -5.880 1.247 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 -5.727 -3.490 -0.950 1.00 0.00 H new ATOM 0 HH2 TRP A 57 -6.381 -4.654 1.138 1.00 0.00 H new ATOM 946 N VAL A 58 -8.002 -2.080 -4.477 1.00 0.00 N ATOM 947 CA VAL A 58 -6.875 -1.259 -3.959 1.00 0.00 C ATOM 948 C VAL A 58 -7.241 0.223 -4.053 1.00 0.00 C ATOM 949 O VAL A 58 -6.904 1.011 -3.194 1.00 0.00 O ATOM 950 CB VAL A 58 -5.698 -1.583 -4.879 1.00 0.00 C ATOM 951 CG1 VAL A 58 -4.498 -0.706 -4.515 1.00 0.00 C ATOM 952 CG2 VAL A 58 -5.314 -3.056 -4.715 1.00 0.00 C ATOM 0 H VAL A 58 -7.819 -2.563 -5.357 1.00 0.00 H new ATOM 0 HA VAL A 58 -6.641 -1.471 -2.916 1.00 0.00 H new ATOM 0 HB VAL A 58 -5.987 -1.390 -5.912 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -3.662 -0.941 -5.174 1.00 0.00 H new ATOM 0 HG12 VAL A 58 -4.767 0.344 -4.630 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -4.209 -0.895 -3.481 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -4.475 -3.288 -5.371 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -5.029 -3.245 -3.680 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -6.165 -3.685 -4.978 1.00 0.00 H new ATOM 962 N GLN A 59 -7.943 0.605 -5.084 1.00 0.00 N ATOM 963 CA GLN A 59 -8.338 2.031 -5.221 1.00 0.00 C ATOM 964 C GLN A 59 -9.264 2.406 -4.069 1.00 0.00 C ATOM 965 O GLN A 59 -9.229 3.510 -3.561 1.00 0.00 O ATOM 966 CB GLN A 59 -9.072 2.120 -6.560 1.00 0.00 C ATOM 967 CG GLN A 59 -8.128 1.697 -7.688 1.00 0.00 C ATOM 968 CD GLN A 59 -7.512 2.940 -8.332 1.00 0.00 C ATOM 969 OE1 GLN A 59 -7.883 3.320 -9.424 1.00 0.00 O ATOM 970 NE2 GLN A 59 -6.579 3.595 -7.696 1.00 0.00 N ATOM 0 H GLN A 59 -8.259 -0.009 -5.835 1.00 0.00 H new ATOM 0 HA GLN A 59 -7.486 2.711 -5.192 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -9.952 1.477 -6.548 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -9.423 3.138 -6.728 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -7.343 1.051 -7.296 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -8.673 1.120 -8.435 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -6.267 3.276 -6.779 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -6.162 4.426 -8.116 1.00 0.00 H new ATOM 979 N LYS A 60 -10.088 1.487 -3.642 1.00 0.00 N ATOM 980 CA LYS A 60 -11.001 1.792 -2.515 1.00 0.00 C ATOM 981 C LYS A 60 -10.216 1.786 -1.203 1.00 0.00 C ATOM 982 O LYS A 60 -10.592 2.422 -0.238 1.00 0.00 O ATOM 983 CB LYS A 60 -12.047 0.676 -2.527 1.00 0.00 C ATOM 984 CG LYS A 60 -13.432 1.275 -2.274 1.00 0.00 C ATOM 985 CD LYS A 60 -14.389 0.841 -3.387 1.00 0.00 C ATOM 986 CE LYS A 60 -15.292 -0.284 -2.873 1.00 0.00 C ATOM 987 NZ LYS A 60 -16.483 0.409 -2.308 1.00 0.00 N ATOM 0 H LYS A 60 -10.165 0.545 -4.025 1.00 0.00 H new ATOM 0 HA LYS A 60 -11.466 2.773 -2.609 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -12.032 0.159 -3.486 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -11.814 -0.065 -1.762 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -13.810 0.946 -1.306 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -13.368 2.363 -2.239 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -14.994 1.688 -3.712 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -13.824 0.501 -4.255 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -15.575 -0.963 -3.678 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -14.786 -0.882 -2.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -17.150 -0.296 -1.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -16.184 1.043 -1.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -16.948 0.965 -3.054 1.00 0.00 H new ATOM 1001 N TYR A 61 -9.121 1.074 -1.162 1.00 0.00 N ATOM 1002 CA TYR A 61 -8.311 1.031 0.086 1.00 0.00 C ATOM 1003 C TYR A 61 -7.430 2.276 0.190 1.00 0.00 C ATOM 1004 O TYR A 61 -7.237 2.816 1.260 1.00 0.00 O ATOM 1005 CB TYR A 61 -7.463 -0.235 -0.025 1.00 0.00 C ATOM 1006 CG TYR A 61 -8.027 -1.291 0.895 1.00 0.00 C ATOM 1007 CD1 TYR A 61 -9.355 -1.709 0.747 1.00 0.00 C ATOM 1008 CD2 TYR A 61 -7.225 -1.849 1.897 1.00 0.00 C ATOM 1009 CE1 TYR A 61 -9.882 -2.685 1.602 1.00 0.00 C ATOM 1010 CE2 TYR A 61 -7.751 -2.826 2.751 1.00 0.00 C ATOM 1011 CZ TYR A 61 -9.079 -3.243 2.604 1.00 0.00 C ATOM 1012 OH TYR A 61 -9.598 -4.205 3.447 1.00 0.00 O ATOM 0 H TYR A 61 -8.755 0.522 -1.938 1.00 0.00 H new ATOM 0 HA TYR A 61 -8.934 1.015 0.980 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -7.459 -0.596 -1.054 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -6.428 -0.019 0.241 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -9.973 -1.279 -0.027 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -6.201 -1.526 2.011 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -10.907 -3.007 1.489 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -7.132 -3.258 3.523 1.00 0.00 H new ATOM 0 HH TYR A 61 -9.238 -4.078 4.350 1.00 0.00 H new ATOM 1022 N ILE A 62 -6.905 2.749 -0.907 1.00 0.00 N ATOM 1023 CA ILE A 62 -6.058 3.975 -0.839 1.00 0.00 C ATOM 1024 C ILE A 62 -6.934 5.159 -0.433 1.00 0.00 C ATOM 1025 O ILE A 62 -6.567 5.956 0.409 1.00 0.00 O ATOM 1026 CB ILE A 62 -5.492 4.179 -2.244 1.00 0.00 C ATOM 1027 CG1 ILE A 62 -4.624 2.980 -2.630 1.00 0.00 C ATOM 1028 CG2 ILE A 62 -4.631 5.444 -2.265 1.00 0.00 C ATOM 1029 CD1 ILE A 62 -4.255 3.078 -4.112 1.00 0.00 C ATOM 0 H ILE A 62 -7.023 2.346 -1.837 1.00 0.00 H new ATOM 0 HA ILE A 62 -5.253 3.885 -0.109 1.00 0.00 H new ATOM 0 HB ILE A 62 -6.315 4.277 -2.952 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -3.721 2.959 -2.019 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -5.161 2.051 -2.438 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -4.226 5.592 -3.266 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -5.241 6.304 -1.990 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -3.812 5.338 -1.554 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -3.636 2.225 -4.390 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -5.164 3.079 -4.714 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -3.702 4.000 -4.289 1.00 0.00 H new ATOM 1041 N SER A 63 -8.100 5.272 -1.013 1.00 0.00 N ATOM 1042 CA SER A 63 -9.004 6.395 -0.641 1.00 0.00 C ATOM 1043 C SER A 63 -9.334 6.300 0.848 1.00 0.00 C ATOM 1044 O SER A 63 -9.264 7.272 1.573 1.00 0.00 O ATOM 1045 CB SER A 63 -10.260 6.198 -1.490 1.00 0.00 C ATOM 1046 OG SER A 63 -10.288 7.176 -2.521 1.00 0.00 O ATOM 0 H SER A 63 -8.462 4.638 -1.725 1.00 0.00 H new ATOM 0 HA SER A 63 -8.558 7.374 -0.816 1.00 0.00 H new ATOM 0 HB2 SER A 63 -10.268 5.197 -1.922 1.00 0.00 H new ATOM 0 HB3 SER A 63 -11.151 6.283 -0.868 1.00 0.00 H new ATOM 0 HG SER A 63 -11.091 7.051 -3.068 1.00 0.00 H new ATOM 1052 N LEU A 64 -9.675 5.128 1.314 1.00 0.00 N ATOM 1053 CA LEU A 64 -9.985 4.972 2.761 1.00 0.00 C ATOM 1054 C LEU A 64 -8.707 5.183 3.573 1.00 0.00 C ATOM 1055 O LEU A 64 -8.678 5.949 4.516 1.00 0.00 O ATOM 1056 CB LEU A 64 -10.494 3.537 2.910 1.00 0.00 C ATOM 1057 CG LEU A 64 -12.004 3.556 3.156 1.00 0.00 C ATOM 1058 CD1 LEU A 64 -12.628 2.275 2.599 1.00 0.00 C ATOM 1059 CD2 LEU A 64 -12.275 3.642 4.659 1.00 0.00 C ATOM 0 H LEU A 64 -9.751 4.277 0.757 1.00 0.00 H new ATOM 0 HA LEU A 64 -10.722 5.692 3.117 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -10.268 2.964 2.011 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -9.986 3.043 3.738 1.00 0.00 H new ATOM 0 HG LEU A 64 -12.442 4.421 2.657 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -13.704 2.288 2.774 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -12.435 2.212 1.528 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -12.190 1.410 3.098 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -13.351 3.656 4.835 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -11.837 2.778 5.158 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -11.831 4.554 5.057 1.00 0.00 H new ATOM 1071 N LEU A 65 -7.642 4.520 3.204 1.00 0.00 N ATOM 1072 CA LEU A 65 -6.360 4.700 3.945 1.00 0.00 C ATOM 1073 C LEU A 65 -5.726 6.040 3.557 1.00 0.00 C ATOM 1074 O LEU A 65 -4.631 6.091 3.035 1.00 0.00 O ATOM 1075 CB LEU A 65 -5.457 3.534 3.510 1.00 0.00 C ATOM 1076 CG LEU A 65 -5.913 2.218 4.162 1.00 0.00 C ATOM 1077 CD1 LEU A 65 -4.866 1.129 3.909 1.00 0.00 C ATOM 1078 CD2 LEU A 65 -6.068 2.405 5.673 1.00 0.00 C ATOM 0 H LEU A 65 -7.605 3.864 2.424 1.00 0.00 H new ATOM 0 HA LEU A 65 -6.508 4.705 5.025 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -5.481 3.435 2.425 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -4.424 3.744 3.788 1.00 0.00 H new ATOM 0 HG LEU A 65 -6.870 1.927 3.728 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -5.191 0.197 4.372 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -4.749 0.979 2.836 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -3.912 1.434 4.339 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -6.391 1.467 6.124 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -5.112 2.704 6.103 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -6.811 3.177 5.870 1.00 0.00 H new