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 52 HIS : no HE2:sc= -0.209 X(o=-0.21,f=-0.51) USER MOD Set 1.2: A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 26 SER OG : rot 180:sc=-0.00276 USER MOD Set 2.2: A 42 THR OG1 : rot -115:sc= 0.0963 USER MOD Set 3.1: A 14 TYR OH : rot 83:sc= 1.28 USER MOD Set 3.2: A 36 GLN : amide:sc= -0.0688 K(o=1.2,f=-2.4!) USER MOD Single : A 13 GLN : amide:sc= -0.373 K(o=-0.37,f=-3.4!) USER MOD Single : A 15 SER OG : rot 180:sc= -0.928 USER MOD Single : A 16 HIS : no HE2:sc= -1.71 K(o=-1.7,f=-2.7!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.947 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 100:sc= 1 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= -1.56 K(o=-1.6,f=-11!) USER MOD Single : A 33 SER OG : rot -61:sc= 0.27 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 180:sc= 0.0928 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 43:sc= 0.459 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= 1.13 K(o=1.1,f=-2!) USER MOD Single : A 60 LYS NZ :NH3+ -158:sc= 0 (180deg=-0.535) USER MOD Single : A 61 TYR OH : rot 175:sc= 0.834 USER MOD Single : A 63 SER OG : rot -97:sc= 0.809 USER MOD ----------------------------------------------------------------- ATOM 137 N CYS A 10 9.432 -2.815 -3.906 1.00 0.00 N ATOM 138 CA CYS A 10 8.657 -3.239 -5.106 1.00 0.00 C ATOM 139 C CYS A 10 7.531 -4.185 -4.686 1.00 0.00 C ATOM 140 O CYS A 10 7.238 -4.334 -3.516 1.00 0.00 O ATOM 141 CB CYS A 10 9.665 -3.968 -5.997 1.00 0.00 C ATOM 142 SG CYS A 10 11.074 -2.886 -6.356 1.00 0.00 S ATOM 0 HA CYS A 10 8.197 -2.397 -5.623 1.00 0.00 H new ATOM 0 HB2 CYS A 10 10.010 -4.876 -5.502 1.00 0.00 H new ATOM 0 HB3 CYS A 10 9.186 -4.275 -6.927 1.00 0.00 H new ATOM 147 N CYS A 11 6.897 -4.825 -5.629 1.00 0.00 N ATOM 148 CA CYS A 11 5.790 -5.759 -5.278 1.00 0.00 C ATOM 149 C CYS A 11 5.681 -6.869 -6.326 1.00 0.00 C ATOM 150 O CYS A 11 5.446 -6.615 -7.491 1.00 0.00 O ATOM 151 CB CYS A 11 4.532 -4.894 -5.280 1.00 0.00 C ATOM 152 SG CYS A 11 4.414 -3.990 -3.718 1.00 0.00 S ATOM 0 H CYS A 11 7.097 -4.742 -6.626 1.00 0.00 H new ATOM 0 HA CYS A 11 5.949 -6.247 -4.317 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.561 -4.194 -6.115 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.649 -5.519 -5.418 1.00 0.00 H new ATOM 157 N PHE A 12 5.850 -8.099 -5.923 1.00 0.00 N ATOM 158 CA PHE A 12 5.754 -9.220 -6.897 1.00 0.00 C ATOM 159 C PHE A 12 4.409 -9.933 -6.749 1.00 0.00 C ATOM 160 O PHE A 12 3.633 -10.015 -7.680 1.00 0.00 O ATOM 161 CB PHE A 12 6.902 -10.163 -6.534 1.00 0.00 C ATOM 162 CG PHE A 12 8.189 -9.630 -7.115 1.00 0.00 C ATOM 163 CD1 PHE A 12 8.318 -9.473 -8.499 1.00 0.00 C ATOM 164 CD2 PHE A 12 9.253 -9.293 -6.269 1.00 0.00 C ATOM 165 CE1 PHE A 12 9.509 -8.977 -9.039 1.00 0.00 C ATOM 166 CE2 PHE A 12 10.445 -8.797 -6.809 1.00 0.00 C ATOM 167 CZ PHE A 12 10.574 -8.639 -8.195 1.00 0.00 C ATOM 0 H PHE A 12 6.050 -8.375 -4.962 1.00 0.00 H new ATOM 0 HA PHE A 12 5.821 -8.876 -7.929 1.00 0.00 H new ATOM 0 HB2 PHE A 12 6.987 -10.250 -5.451 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.702 -11.163 -6.920 1.00 0.00 H new ATOM 0 HD1 PHE A 12 7.498 -9.735 -9.151 1.00 0.00 H new ATOM 0 HD2 PHE A 12 9.154 -9.416 -5.201 1.00 0.00 H new ATOM 0 HE1 PHE A 12 9.607 -8.855 -10.108 1.00 0.00 H new ATOM 0 HE2 PHE A 12 11.266 -8.536 -6.157 1.00 0.00 H new ATOM 0 HZ PHE A 12 11.494 -8.257 -8.612 1.00 0.00 H new ATOM 177 N GLN A 13 4.128 -10.448 -5.585 1.00 0.00 N ATOM 178 CA GLN A 13 2.834 -11.155 -5.376 1.00 0.00 C ATOM 179 C GLN A 13 1.742 -10.151 -5.002 1.00 0.00 C ATOM 180 O GLN A 13 2.007 -8.985 -4.784 1.00 0.00 O ATOM 181 CB GLN A 13 3.093 -12.125 -4.223 1.00 0.00 C ATOM 182 CG GLN A 13 3.643 -13.441 -4.777 1.00 0.00 C ATOM 183 CD GLN A 13 2.550 -14.512 -4.744 1.00 0.00 C ATOM 184 OE1 GLN A 13 1.426 -14.242 -4.368 1.00 0.00 O ATOM 185 NE2 GLN A 13 2.835 -15.726 -5.124 1.00 0.00 N ATOM 0 H GLN A 13 4.739 -10.410 -4.769 1.00 0.00 H new ATOM 0 HA GLN A 13 2.495 -11.674 -6.273 1.00 0.00 H new ATOM 0 HB2 GLN A 13 3.803 -11.689 -3.520 1.00 0.00 H new ATOM 0 HB3 GLN A 13 2.170 -12.307 -3.673 1.00 0.00 H new ATOM 0 HG2 GLN A 13 3.994 -13.298 -5.799 1.00 0.00 H new ATOM 0 HG3 GLN A 13 4.501 -13.765 -4.187 1.00 0.00 H new ATOM 0 HE21 GLN A 13 3.778 -15.953 -5.440 1.00 0.00 H new ATOM 0 HE22 GLN A 13 2.115 -16.448 -5.106 1.00 0.00 H new ATOM 194 N TYR A 14 0.516 -10.591 -4.924 1.00 0.00 N ATOM 195 CA TYR A 14 -0.588 -9.659 -4.563 1.00 0.00 C ATOM 196 C TYR A 14 -1.698 -10.413 -3.826 1.00 0.00 C ATOM 197 O TYR A 14 -1.882 -11.600 -4.007 1.00 0.00 O ATOM 198 CB TYR A 14 -1.099 -9.113 -5.896 1.00 0.00 C ATOM 199 CG TYR A 14 -0.002 -8.322 -6.570 1.00 0.00 C ATOM 200 CD1 TYR A 14 0.478 -7.147 -5.978 1.00 0.00 C ATOM 201 CD2 TYR A 14 0.534 -8.765 -7.785 1.00 0.00 C ATOM 202 CE1 TYR A 14 1.495 -6.415 -6.602 1.00 0.00 C ATOM 203 CE2 TYR A 14 1.551 -8.031 -8.409 1.00 0.00 C ATOM 204 CZ TYR A 14 2.031 -6.856 -7.817 1.00 0.00 C ATOM 205 OH TYR A 14 3.033 -6.134 -8.432 1.00 0.00 O ATOM 0 H TYR A 14 0.232 -11.556 -5.095 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.255 -8.861 -3.899 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.418 -9.933 -6.539 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -1.971 -8.479 -5.732 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.064 -6.806 -5.041 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.164 -9.672 -8.241 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.866 -5.509 -6.145 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.965 -8.371 -9.347 1.00 0.00 H new ATOM 0 HH TYR A 14 3.898 -6.376 -8.041 1.00 0.00 H new ATOM 215 N SER A 15 -2.436 -9.732 -2.995 1.00 0.00 N ATOM 216 CA SER A 15 -3.530 -10.405 -2.245 1.00 0.00 C ATOM 217 C SER A 15 -4.887 -10.070 -2.869 1.00 0.00 C ATOM 218 O SER A 15 -5.038 -9.080 -3.558 1.00 0.00 O ATOM 219 CB SER A 15 -3.439 -9.848 -0.826 1.00 0.00 C ATOM 220 OG SER A 15 -4.633 -10.160 -0.120 1.00 0.00 O ATOM 0 H SER A 15 -2.328 -8.736 -2.803 1.00 0.00 H new ATOM 0 HA SER A 15 -3.434 -11.491 -2.263 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.577 -10.273 -0.311 1.00 0.00 H new ATOM 0 HB3 SER A 15 -3.292 -8.768 -0.856 1.00 0.00 H new ATOM 0 HG SER A 15 -4.576 -9.805 0.792 1.00 0.00 H new ATOM 226 N HIS A 16 -5.875 -10.889 -2.635 1.00 0.00 N ATOM 227 CA HIS A 16 -7.223 -10.623 -3.214 1.00 0.00 C ATOM 228 C HIS A 16 -8.293 -10.735 -2.126 1.00 0.00 C ATOM 229 O HIS A 16 -9.185 -11.557 -2.200 1.00 0.00 O ATOM 230 CB HIS A 16 -7.419 -11.705 -4.275 1.00 0.00 C ATOM 231 CG HIS A 16 -7.271 -13.060 -3.641 1.00 0.00 C ATOM 232 ND1 HIS A 16 -8.359 -13.786 -3.182 1.00 0.00 N ATOM 233 CD2 HIS A 16 -6.167 -13.833 -3.379 1.00 0.00 C ATOM 234 CE1 HIS A 16 -7.891 -14.940 -2.672 1.00 0.00 C ATOM 235 NE2 HIS A 16 -6.561 -15.020 -2.767 1.00 0.00 N ATOM 0 H HIS A 16 -5.807 -11.733 -2.066 1.00 0.00 H new ATOM 0 HA HIS A 16 -7.303 -9.621 -3.637 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -8.405 -11.610 -4.729 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -6.687 -11.583 -5.074 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -9.337 -13.498 -3.223 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -5.148 -13.562 -3.612 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -8.515 -15.708 -2.239 1.00 0.00 H new ATOM 243 N LYS A 17 -8.211 -9.916 -1.116 1.00 0.00 N ATOM 244 CA LYS A 17 -9.219 -9.974 -0.022 1.00 0.00 C ATOM 245 C LYS A 17 -9.175 -8.680 0.799 1.00 0.00 C ATOM 246 O LYS A 17 -8.137 -8.057 0.909 1.00 0.00 O ATOM 247 CB LYS A 17 -8.802 -11.170 0.835 1.00 0.00 C ATOM 248 CG LYS A 17 -7.371 -10.962 1.336 1.00 0.00 C ATOM 249 CD LYS A 17 -6.830 -12.276 1.905 1.00 0.00 C ATOM 250 CE LYS A 17 -5.740 -11.976 2.937 1.00 0.00 C ATOM 251 NZ LYS A 17 -4.894 -13.202 2.972 1.00 0.00 N ATOM 0 H LYS A 17 -7.487 -9.207 -1.001 1.00 0.00 H new ATOM 0 HA LYS A 17 -10.237 -10.079 -0.398 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -9.482 -11.281 1.679 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.865 -12.089 0.252 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.736 -10.619 0.520 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -7.352 -10.187 2.102 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.637 -12.844 2.368 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.426 -12.893 1.102 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.156 -11.101 2.651 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.171 -11.766 3.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.123 -13.073 3.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.475 -14.017 3.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.492 -13.373 2.028 1.00 0.00 H new ATOM 265 N PRO A 18 -10.304 -8.312 1.352 1.00 0.00 N ATOM 266 CA PRO A 18 -10.374 -7.075 2.165 1.00 0.00 C ATOM 267 C PRO A 18 -9.700 -7.288 3.521 1.00 0.00 C ATOM 268 O PRO A 18 -10.160 -8.057 4.342 1.00 0.00 O ATOM 269 CB PRO A 18 -11.871 -6.840 2.336 1.00 0.00 C ATOM 270 CG PRO A 18 -12.498 -8.188 2.180 1.00 0.00 C ATOM 271 CD PRO A 18 -11.602 -8.996 1.275 1.00 0.00 C ATOM 0 HA PRO A 18 -9.865 -6.230 1.701 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -12.094 -6.413 3.314 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -12.248 -6.141 1.589 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -12.607 -8.676 3.149 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -13.497 -8.100 1.753 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -11.528 -10.031 1.609 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -11.982 -9.017 0.253 1.00 0.00 H new ATOM 279 N LEU A 19 -8.614 -6.609 3.763 1.00 0.00 N ATOM 280 CA LEU A 19 -7.909 -6.760 5.067 1.00 0.00 C ATOM 281 C LEU A 19 -8.754 -6.138 6.185 1.00 0.00 C ATOM 282 O LEU A 19 -9.474 -5.189 5.953 1.00 0.00 O ATOM 283 CB LEU A 19 -6.602 -5.986 4.890 1.00 0.00 C ATOM 284 CG LEU A 19 -5.451 -6.742 5.558 1.00 0.00 C ATOM 285 CD1 LEU A 19 -4.230 -6.732 4.636 1.00 0.00 C ATOM 286 CD2 LEU A 19 -5.091 -6.060 6.881 1.00 0.00 C ATOM 0 H LEU A 19 -8.182 -5.953 3.112 1.00 0.00 H new ATOM 0 HA LEU A 19 -7.735 -7.802 5.336 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.391 -5.850 3.829 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.697 -4.992 5.326 1.00 0.00 H new ATOM 0 HG LEU A 19 -5.757 -7.771 5.748 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.410 -7.270 5.112 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -4.483 -7.216 3.692 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.926 -5.703 4.446 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.271 -6.598 7.357 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.786 -5.031 6.689 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -5.959 -6.064 7.540 1.00 0.00 H new ATOM 298 N PRO A 20 -8.640 -6.686 7.369 1.00 0.00 N ATOM 299 CA PRO A 20 -9.411 -6.155 8.519 1.00 0.00 C ATOM 300 C PRO A 20 -8.921 -4.748 8.872 1.00 0.00 C ATOM 301 O PRO A 20 -7.839 -4.567 9.392 1.00 0.00 O ATOM 302 CB PRO A 20 -9.117 -7.151 9.641 1.00 0.00 C ATOM 303 CG PRO A 20 -7.815 -7.777 9.260 1.00 0.00 C ATOM 304 CD PRO A 20 -7.797 -7.827 7.756 1.00 0.00 C ATOM 0 HA PRO A 20 -10.479 -6.061 8.324 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -9.048 -6.651 10.607 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -9.906 -7.898 9.724 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -6.977 -7.193 9.640 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -7.725 -8.777 9.684 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.785 -7.731 7.363 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -8.197 -8.769 7.380 1.00 0.00 H new ATOM 312 N TRP A 21 -9.713 -3.749 8.581 1.00 0.00 N ATOM 313 CA TRP A 21 -9.300 -2.345 8.883 1.00 0.00 C ATOM 314 C TRP A 21 -8.766 -2.231 10.311 1.00 0.00 C ATOM 315 O TRP A 21 -7.971 -1.365 10.619 1.00 0.00 O ATOM 316 CB TRP A 21 -10.574 -1.520 8.709 1.00 0.00 C ATOM 317 CG TRP A 21 -10.863 -1.387 7.250 1.00 0.00 C ATOM 318 CD1 TRP A 21 -11.685 -2.197 6.542 1.00 0.00 C ATOM 319 CD2 TRP A 21 -10.336 -0.412 6.308 1.00 0.00 C ATOM 320 NE1 TRP A 21 -11.697 -1.777 5.223 1.00 0.00 N ATOM 321 CE2 TRP A 21 -10.881 -0.679 5.030 1.00 0.00 C ATOM 322 CE3 TRP A 21 -9.448 0.671 6.436 1.00 0.00 C ATOM 323 CZ2 TRP A 21 -10.554 0.099 3.919 1.00 0.00 C ATOM 324 CZ3 TRP A 21 -9.117 1.456 5.320 1.00 0.00 C ATOM 325 CH2 TRP A 21 -9.670 1.170 4.065 1.00 0.00 C ATOM 0 H TRP A 21 -10.631 -3.845 8.146 1.00 0.00 H new ATOM 0 HA TRP A 21 -8.497 -2.002 8.231 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -11.409 -2.003 9.217 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -10.452 -0.536 9.161 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -12.240 -3.033 6.941 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -12.241 -2.223 4.485 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -9.018 0.900 7.400 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -10.982 -0.126 2.953 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -8.433 2.284 5.430 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -9.413 1.778 3.210 1.00 0.00 H new ATOM 336 N THR A 22 -9.187 -3.100 11.184 1.00 0.00 N ATOM 337 CA THR A 22 -8.689 -3.040 12.585 1.00 0.00 C ATOM 338 C THR A 22 -7.164 -3.158 12.595 1.00 0.00 C ATOM 339 O THR A 22 -6.486 -2.538 13.392 1.00 0.00 O ATOM 340 CB THR A 22 -9.323 -4.244 13.278 1.00 0.00 C ATOM 341 OG1 THR A 22 -9.208 -5.386 12.440 1.00 0.00 O ATOM 342 CG2 THR A 22 -10.800 -3.958 13.553 1.00 0.00 C ATOM 0 H THR A 22 -9.853 -3.848 10.989 1.00 0.00 H new ATOM 0 HA THR A 22 -8.944 -2.104 13.082 1.00 0.00 H new ATOM 0 HB THR A 22 -8.810 -4.432 14.221 1.00 0.00 H new ATOM 0 HG1 THR A 22 -9.613 -6.160 12.884 1.00 0.00 H new ATOM 0 HG21 THR A 22 -11.251 -4.818 14.048 1.00 0.00 H new ATOM 0 HG22 THR A 22 -10.887 -3.082 14.196 1.00 0.00 H new ATOM 0 HG23 THR A 22 -11.316 -3.769 12.611 1.00 0.00 H new ATOM 350 N TRP A 23 -6.622 -3.949 11.712 1.00 0.00 N ATOM 351 CA TRP A 23 -5.145 -4.114 11.656 1.00 0.00 C ATOM 352 C TRP A 23 -4.556 -3.314 10.492 1.00 0.00 C ATOM 353 O TRP A 23 -3.372 -3.363 10.246 1.00 0.00 O ATOM 354 CB TRP A 23 -4.923 -5.614 11.436 1.00 0.00 C ATOM 355 CG TRP A 23 -4.915 -6.345 12.749 1.00 0.00 C ATOM 356 CD1 TRP A 23 -5.284 -5.825 13.946 1.00 0.00 C ATOM 357 CD2 TRP A 23 -4.527 -7.725 13.009 1.00 0.00 C ATOM 358 NE1 TRP A 23 -5.143 -6.797 14.919 1.00 0.00 N ATOM 359 CE2 TRP A 23 -4.681 -7.985 14.391 1.00 0.00 C ATOM 360 CE3 TRP A 23 -4.061 -8.766 12.185 1.00 0.00 C ATOM 361 CZ2 TRP A 23 -4.382 -9.235 14.936 1.00 0.00 C ATOM 362 CZ3 TRP A 23 -3.760 -10.024 12.731 1.00 0.00 C ATOM 363 CH2 TRP A 23 -3.920 -10.258 14.104 1.00 0.00 C ATOM 0 H TRP A 23 -7.143 -4.491 11.023 1.00 0.00 H new ATOM 0 HA TRP A 23 -4.660 -3.753 12.563 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -5.709 -6.014 10.796 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -3.978 -5.775 10.918 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -5.631 -4.816 14.112 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -5.355 -6.653 15.906 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -3.934 -8.596 11.126 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -4.507 -9.410 15.994 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -3.403 -10.816 12.089 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -3.686 -11.228 14.518 1.00 0.00 H new ATOM 374 N VAL A 24 -5.364 -2.579 9.774 1.00 0.00 N ATOM 375 CA VAL A 24 -4.819 -1.784 8.636 1.00 0.00 C ATOM 376 C VAL A 24 -4.401 -0.394 9.123 1.00 0.00 C ATOM 377 O VAL A 24 -5.156 0.297 9.776 1.00 0.00 O ATOM 378 CB VAL A 24 -5.956 -1.684 7.621 1.00 0.00 C ATOM 379 CG1 VAL A 24 -5.484 -0.872 6.413 1.00 0.00 C ATOM 380 CG2 VAL A 24 -6.351 -3.089 7.162 1.00 0.00 C ATOM 0 H VAL A 24 -6.369 -2.495 9.925 1.00 0.00 H new ATOM 0 HA VAL A 24 -3.936 -2.248 8.196 1.00 0.00 H new ATOM 0 HB VAL A 24 -6.815 -1.194 8.080 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -6.293 -0.798 5.686 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -5.195 0.128 6.737 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -4.628 -1.366 5.954 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -7.162 -3.020 6.437 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -5.492 -3.576 6.700 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -6.680 -3.673 8.021 1.00 0.00 H new ATOM 390 N ARG A 25 -3.200 0.017 8.817 1.00 0.00 N ATOM 391 CA ARG A 25 -2.736 1.358 9.276 1.00 0.00 C ATOM 392 C ARG A 25 -2.717 2.355 8.113 1.00 0.00 C ATOM 393 O ARG A 25 -3.285 3.426 8.198 1.00 0.00 O ATOM 394 CB ARG A 25 -1.321 1.125 9.806 1.00 0.00 C ATOM 395 CG ARG A 25 -0.775 2.425 10.401 1.00 0.00 C ATOM 396 CD ARG A 25 -0.420 2.202 11.873 1.00 0.00 C ATOM 397 NE ARG A 25 -0.364 3.568 12.465 1.00 0.00 N ATOM 398 CZ ARG A 25 -0.211 3.713 13.752 1.00 0.00 C ATOM 399 NH1 ARG A 25 0.458 2.824 14.434 1.00 0.00 N ATOM 400 NH2 ARG A 25 -0.727 4.746 14.359 1.00 0.00 N ATOM 0 H ARG A 25 -2.522 -0.515 8.271 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.396 1.780 10.034 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.330 0.342 10.564 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.672 0.781 9.000 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.107 2.748 9.848 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.517 3.219 10.311 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -1.169 1.586 12.371 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.535 1.688 11.975 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.445 4.389 11.865 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.861 2.016 13.960 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.578 2.938 15.441 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.251 5.441 13.827 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.607 4.859 15.366 1.00 0.00 H new ATOM 414 N SER A 26 -2.070 2.021 7.031 1.00 0.00 N ATOM 415 CA SER A 26 -2.024 2.968 5.879 1.00 0.00 C ATOM 416 C SER A 26 -1.622 2.230 4.603 1.00 0.00 C ATOM 417 O SER A 26 -1.790 1.035 4.488 1.00 0.00 O ATOM 418 CB SER A 26 -0.961 3.998 6.252 1.00 0.00 C ATOM 419 OG SER A 26 0.328 3.412 6.120 1.00 0.00 O ATOM 0 H SER A 26 -1.574 1.140 6.894 1.00 0.00 H new ATOM 0 HA SER A 26 -2.993 3.430 5.690 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.043 4.873 5.607 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.114 4.341 7.275 1.00 0.00 H new ATOM 0 HG SER A 26 1.013 4.071 6.357 1.00 0.00 H new ATOM 425 N TYR A 27 -1.087 2.933 3.647 1.00 0.00 N ATOM 426 CA TYR A 27 -0.673 2.264 2.382 1.00 0.00 C ATOM 427 C TYR A 27 0.449 3.063 1.702 1.00 0.00 C ATOM 428 O TYR A 27 0.932 4.044 2.233 1.00 0.00 O ATOM 429 CB TYR A 27 -1.948 2.219 1.520 1.00 0.00 C ATOM 430 CG TYR A 27 -2.212 3.564 0.876 1.00 0.00 C ATOM 431 CD1 TYR A 27 -1.596 3.883 -0.339 1.00 0.00 C ATOM 432 CD2 TYR A 27 -3.068 4.485 1.491 1.00 0.00 C ATOM 433 CE1 TYR A 27 -1.836 5.123 -0.941 1.00 0.00 C ATOM 434 CE2 TYR A 27 -3.309 5.726 0.889 1.00 0.00 C ATOM 435 CZ TYR A 27 -2.692 6.045 -0.328 1.00 0.00 C ATOM 436 OH TYR A 27 -2.930 7.268 -0.923 1.00 0.00 O ATOM 0 H TYR A 27 -0.918 3.938 3.685 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.273 1.263 2.545 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -1.844 1.456 0.749 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.800 1.933 2.138 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.935 3.172 -0.812 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -3.542 4.239 2.429 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -1.361 5.369 -1.879 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.970 6.437 1.362 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.548 7.787 -0.367 1.00 0.00 H new ATOM 446 N GLU A 28 0.860 2.654 0.533 1.00 0.00 N ATOM 447 CA GLU A 28 1.943 3.394 -0.178 1.00 0.00 C ATOM 448 C GLU A 28 2.170 2.788 -1.566 1.00 0.00 C ATOM 449 O GLU A 28 2.163 1.585 -1.736 1.00 0.00 O ATOM 450 CB GLU A 28 3.188 3.222 0.693 1.00 0.00 C ATOM 451 CG GLU A 28 3.550 1.739 0.788 1.00 0.00 C ATOM 452 CD GLU A 28 4.422 1.506 2.022 1.00 0.00 C ATOM 453 OE1 GLU A 28 5.622 1.708 1.923 1.00 0.00 O ATOM 454 OE2 GLU A 28 3.876 1.132 3.046 1.00 0.00 O ATOM 0 H GLU A 28 0.494 1.840 0.039 1.00 0.00 H new ATOM 0 HA GLU A 28 1.695 4.445 -0.324 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.021 3.783 0.269 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.006 3.626 1.689 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.644 1.136 0.850 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.081 1.425 -0.111 1.00 0.00 H new ATOM 461 N PHE A 29 2.372 3.611 -2.558 1.00 0.00 N ATOM 462 CA PHE A 29 2.599 3.078 -3.932 1.00 0.00 C ATOM 463 C PHE A 29 4.054 2.625 -4.085 1.00 0.00 C ATOM 464 O PHE A 29 4.943 3.130 -3.426 1.00 0.00 O ATOM 465 CB PHE A 29 2.300 4.250 -4.867 1.00 0.00 C ATOM 466 CG PHE A 29 0.887 4.134 -5.385 1.00 0.00 C ATOM 467 CD1 PHE A 29 -0.176 3.973 -4.488 1.00 0.00 C ATOM 468 CD2 PHE A 29 0.637 4.191 -6.762 1.00 0.00 C ATOM 469 CE1 PHE A 29 -1.487 3.866 -4.967 1.00 0.00 C ATOM 470 CE2 PHE A 29 -0.674 4.083 -7.241 1.00 0.00 C ATOM 471 CZ PHE A 29 -1.737 3.922 -6.343 1.00 0.00 C ATOM 0 H PHE A 29 2.390 4.628 -2.477 1.00 0.00 H new ATOM 0 HA PHE A 29 1.971 2.214 -4.151 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.428 5.194 -4.337 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.004 4.254 -5.699 1.00 0.00 H new ATOM 0 HD1 PHE A 29 0.016 3.931 -3.426 1.00 0.00 H new ATOM 0 HD2 PHE A 29 1.456 4.318 -7.454 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.306 3.740 -4.274 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.866 4.124 -8.303 1.00 0.00 H new ATOM 0 HZ PHE A 29 -2.749 3.841 -6.712 1.00 0.00 H new ATOM 481 N THR A 30 4.306 1.681 -4.949 1.00 0.00 N ATOM 482 CA THR A 30 5.707 1.204 -5.140 1.00 0.00 C ATOM 483 C THR A 30 6.612 2.376 -5.531 1.00 0.00 C ATOM 484 O THR A 30 6.148 3.463 -5.810 1.00 0.00 O ATOM 485 CB THR A 30 5.639 0.173 -6.273 1.00 0.00 C ATOM 486 OG1 THR A 30 4.552 0.482 -7.137 1.00 0.00 O ATOM 487 CG2 THR A 30 5.444 -1.225 -5.682 1.00 0.00 C ATOM 0 H THR A 30 3.606 1.220 -5.530 1.00 0.00 H new ATOM 0 HA THR A 30 6.120 0.770 -4.229 1.00 0.00 H new ATOM 0 HB THR A 30 6.569 0.199 -6.841 1.00 0.00 H new ATOM 0 HG1 THR A 30 4.888 0.947 -7.932 1.00 0.00 H new ATOM 0 HG21 THR A 30 5.396 -1.957 -6.488 1.00 0.00 H new ATOM 0 HG22 THR A 30 6.281 -1.463 -5.026 1.00 0.00 H new ATOM 0 HG23 THR A 30 4.516 -1.252 -5.111 1.00 0.00 H new ATOM 495 N SER A 31 7.899 2.166 -5.551 1.00 0.00 N ATOM 496 CA SER A 31 8.827 3.271 -5.921 1.00 0.00 C ATOM 497 C SER A 31 8.888 3.423 -7.443 1.00 0.00 C ATOM 498 O SER A 31 8.258 2.685 -8.175 1.00 0.00 O ATOM 499 CB SER A 31 10.188 2.847 -5.372 1.00 0.00 C ATOM 500 OG SER A 31 10.060 2.531 -3.992 1.00 0.00 O ATOM 0 H SER A 31 8.348 1.278 -5.327 1.00 0.00 H new ATOM 0 HA SER A 31 8.506 4.231 -5.518 1.00 0.00 H new ATOM 0 HB2 SER A 31 10.562 1.983 -5.922 1.00 0.00 H new ATOM 0 HB3 SER A 31 10.914 3.649 -5.507 1.00 0.00 H new ATOM 0 HG SER A 31 10.931 2.257 -3.637 1.00 0.00 H new ATOM 506 N ASN A 32 9.639 4.374 -7.924 1.00 0.00 N ATOM 507 CA ASN A 32 9.739 4.570 -9.399 1.00 0.00 C ATOM 508 C ASN A 32 10.849 3.689 -9.986 1.00 0.00 C ATOM 509 O ASN A 32 10.951 3.526 -11.185 1.00 0.00 O ATOM 510 CB ASN A 32 10.074 6.051 -9.580 1.00 0.00 C ATOM 511 CG ASN A 32 11.389 6.370 -8.865 1.00 0.00 C ATOM 512 OD1 ASN A 32 11.951 5.526 -8.197 1.00 0.00 O ATOM 513 ND2 ASN A 32 11.904 7.563 -8.978 1.00 0.00 N ATOM 0 H ASN A 32 10.188 5.024 -7.361 1.00 0.00 H new ATOM 0 HA ASN A 32 8.818 4.294 -9.912 1.00 0.00 H new ATOM 0 HB2 ASN A 32 10.158 6.288 -10.641 1.00 0.00 H new ATOM 0 HB3 ASN A 32 9.270 6.668 -9.178 1.00 0.00 H new ATOM 0 HD21 ASN A 32 12.779 7.787 -8.505 1.00 0.00 H new ATOM 0 HD22 ASN A 32 11.431 8.271 -9.539 1.00 0.00 H new ATOM 520 N SER A 33 11.681 3.118 -9.155 1.00 0.00 N ATOM 521 CA SER A 33 12.774 2.254 -9.676 1.00 0.00 C ATOM 522 C SER A 33 12.505 0.787 -9.325 1.00 0.00 C ATOM 523 O SER A 33 13.368 0.090 -8.829 1.00 0.00 O ATOM 524 CB SER A 33 14.040 2.749 -8.981 1.00 0.00 C ATOM 525 OG SER A 33 15.172 2.109 -9.556 1.00 0.00 O ATOM 0 H SER A 33 11.649 3.214 -8.140 1.00 0.00 H new ATOM 0 HA SER A 33 12.859 2.309 -10.761 1.00 0.00 H new ATOM 0 HB2 SER A 33 14.127 3.830 -9.086 1.00 0.00 H new ATOM 0 HB3 SER A 33 13.990 2.535 -7.913 1.00 0.00 H new ATOM 0 HG SER A 33 15.103 1.141 -9.422 1.00 0.00 H new ATOM 531 N CYS A 34 11.316 0.314 -9.579 1.00 0.00 N ATOM 532 CA CYS A 34 10.994 -1.108 -9.261 1.00 0.00 C ATOM 533 C CYS A 34 10.684 -1.878 -10.547 1.00 0.00 C ATOM 534 O CYS A 34 10.053 -1.365 -11.450 1.00 0.00 O ATOM 535 CB CYS A 34 9.755 -1.045 -8.366 1.00 0.00 C ATOM 536 SG CYS A 34 10.258 -1.057 -6.627 1.00 0.00 S ATOM 0 H CYS A 34 10.553 0.850 -9.993 1.00 0.00 H new ATOM 0 HA CYS A 34 11.824 -1.619 -8.773 1.00 0.00 H new ATOM 0 HB2 CYS A 34 9.183 -0.143 -8.583 1.00 0.00 H new ATOM 0 HB3 CYS A 34 9.102 -1.893 -8.572 1.00 0.00 H new ATOM 541 N SER A 35 11.116 -3.106 -10.637 1.00 0.00 N ATOM 542 CA SER A 35 10.839 -3.903 -11.865 1.00 0.00 C ATOM 543 C SER A 35 9.332 -3.944 -12.131 1.00 0.00 C ATOM 544 O SER A 35 8.891 -4.145 -13.245 1.00 0.00 O ATOM 545 CB SER A 35 11.368 -5.304 -11.558 1.00 0.00 C ATOM 546 OG SER A 35 10.834 -6.224 -12.501 1.00 0.00 O ATOM 0 H SER A 35 11.648 -3.591 -9.914 1.00 0.00 H new ATOM 0 HA SER A 35 11.310 -3.478 -12.751 1.00 0.00 H new ATOM 0 HB2 SER A 35 12.457 -5.312 -11.601 1.00 0.00 H new ATOM 0 HB3 SER A 35 11.087 -5.598 -10.547 1.00 0.00 H new ATOM 0 HG SER A 35 11.172 -7.123 -12.308 1.00 0.00 H new ATOM 552 N GLN A 36 8.540 -3.752 -11.112 1.00 0.00 N ATOM 553 CA GLN A 36 7.061 -3.775 -11.298 1.00 0.00 C ATOM 554 C GLN A 36 6.422 -2.608 -10.538 1.00 0.00 C ATOM 555 O GLN A 36 7.076 -1.914 -9.788 1.00 0.00 O ATOM 556 CB GLN A 36 6.611 -5.112 -10.708 1.00 0.00 C ATOM 557 CG GLN A 36 6.038 -5.994 -11.819 1.00 0.00 C ATOM 558 CD GLN A 36 4.520 -6.098 -11.657 1.00 0.00 C ATOM 559 OE1 GLN A 36 3.883 -5.173 -11.195 1.00 0.00 O ATOM 560 NE2 GLN A 36 3.912 -7.194 -12.019 1.00 0.00 N ATOM 0 H GLN A 36 8.854 -3.580 -10.157 1.00 0.00 H new ATOM 0 HA GLN A 36 6.769 -3.674 -12.343 1.00 0.00 H new ATOM 0 HB2 GLN A 36 7.453 -5.612 -10.230 1.00 0.00 H new ATOM 0 HB3 GLN A 36 5.859 -4.946 -9.937 1.00 0.00 H new ATOM 0 HG2 GLN A 36 6.282 -5.573 -12.794 1.00 0.00 H new ATOM 0 HG3 GLN A 36 6.487 -6.986 -11.778 1.00 0.00 H new ATOM 0 HE21 GLN A 36 4.448 -7.970 -12.407 1.00 0.00 H new ATOM 0 HE22 GLN A 36 2.901 -7.275 -11.914 1.00 0.00 H new ATOM 569 N ARG A 37 5.150 -2.387 -10.724 1.00 0.00 N ATOM 570 CA ARG A 37 4.479 -1.267 -10.010 1.00 0.00 C ATOM 571 C ARG A 37 3.194 -1.758 -9.337 1.00 0.00 C ATOM 572 O ARG A 37 2.430 -2.511 -9.907 1.00 0.00 O ATOM 573 CB ARG A 37 4.169 -0.226 -11.090 1.00 0.00 C ATOM 574 CG ARG A 37 3.389 -0.879 -12.235 1.00 0.00 C ATOM 575 CD ARG A 37 4.346 -1.227 -13.377 1.00 0.00 C ATOM 576 NE ARG A 37 3.573 -2.151 -14.252 1.00 0.00 N ATOM 577 CZ ARG A 37 3.915 -2.310 -15.502 1.00 0.00 C ATOM 578 NH1 ARG A 37 5.122 -2.703 -15.803 1.00 0.00 N ATOM 579 NH2 ARG A 37 3.049 -2.075 -16.449 1.00 0.00 N ATOM 0 H ARG A 37 4.547 -2.934 -11.339 1.00 0.00 H new ATOM 0 HA ARG A 37 5.104 -0.850 -9.221 1.00 0.00 H new ATOM 0 HB2 ARG A 37 3.589 0.592 -10.663 1.00 0.00 H new ATOM 0 HB3 ARG A 37 5.096 0.205 -11.469 1.00 0.00 H new ATOM 0 HG2 ARG A 37 2.888 -1.780 -11.880 1.00 0.00 H new ATOM 0 HG3 ARG A 37 2.613 -0.202 -12.592 1.00 0.00 H new ATOM 0 HD2 ARG A 37 4.655 -0.334 -13.920 1.00 0.00 H new ATOM 0 HD3 ARG A 37 5.253 -1.702 -13.003 1.00 0.00 H new ATOM 0 HE ARG A 37 2.775 -2.661 -13.874 1.00 0.00 H new ATOM 0 HH11 ARG A 37 5.798 -2.886 -15.062 1.00 0.00 H new ATOM 0 HH12 ARG A 37 5.389 -2.827 -16.779 1.00 0.00 H new ATOM 0 HH21 ARG A 37 2.106 -1.767 -16.213 1.00 0.00 H new ATOM 0 HH22 ARG A 37 3.315 -2.199 -17.426 1.00 0.00 H new ATOM 593 N ALA A 38 2.951 -1.344 -8.123 1.00 0.00 N ATOM 594 CA ALA A 38 1.716 -1.795 -7.422 1.00 0.00 C ATOM 595 C ALA A 38 1.520 -1.013 -6.122 1.00 0.00 C ATOM 596 O ALA A 38 2.456 -0.486 -5.553 1.00 0.00 O ATOM 597 CB ALA A 38 1.953 -3.275 -7.123 1.00 0.00 C ATOM 0 H ALA A 38 3.551 -0.716 -7.589 1.00 0.00 H new ATOM 0 HA ALA A 38 0.821 -1.634 -8.023 1.00 0.00 H new ATOM 0 HB1 ALA A 38 1.086 -3.685 -6.605 1.00 0.00 H new ATOM 0 HB2 ALA A 38 2.106 -3.815 -8.057 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.836 -3.382 -6.493 1.00 0.00 H new ATOM 603 N VAL A 39 0.309 -0.944 -5.641 1.00 0.00 N ATOM 604 CA VAL A 39 0.048 -0.210 -4.368 1.00 0.00 C ATOM 605 C VAL A 39 0.266 -1.153 -3.185 1.00 0.00 C ATOM 606 O VAL A 39 0.158 -2.354 -3.316 1.00 0.00 O ATOM 607 CB VAL A 39 -1.418 0.223 -4.449 1.00 0.00 C ATOM 608 CG1 VAL A 39 -1.752 1.117 -3.254 1.00 0.00 C ATOM 609 CG2 VAL A 39 -1.651 1.002 -5.746 1.00 0.00 C ATOM 0 H VAL A 39 -0.513 -1.365 -6.075 1.00 0.00 H new ATOM 0 HA VAL A 39 0.711 0.645 -4.231 1.00 0.00 H new ATOM 0 HB VAL A 39 -2.057 -0.660 -4.435 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -2.796 1.426 -3.311 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.587 0.565 -2.329 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -1.112 1.999 -3.269 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -2.695 1.310 -5.803 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.011 1.884 -5.760 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.413 0.367 -6.599 1.00 0.00 H new ATOM 619 N ILE A 40 0.583 -0.630 -2.034 1.00 0.00 N ATOM 620 CA ILE A 40 0.815 -1.515 -0.862 1.00 0.00 C ATOM 621 C ILE A 40 -0.026 -1.058 0.334 1.00 0.00 C ATOM 622 O ILE A 40 -0.135 0.117 0.618 1.00 0.00 O ATOM 623 CB ILE A 40 2.308 -1.372 -0.567 1.00 0.00 C ATOM 624 CG1 ILE A 40 3.112 -1.917 -1.748 1.00 0.00 C ATOM 625 CG2 ILE A 40 2.669 -2.161 0.691 1.00 0.00 C ATOM 626 CD1 ILE A 40 4.447 -1.178 -1.842 1.00 0.00 C ATOM 0 H ILE A 40 0.691 0.368 -1.855 1.00 0.00 H new ATOM 0 HA ILE A 40 0.530 -2.549 -1.056 1.00 0.00 H new ATOM 0 HB ILE A 40 2.542 -0.319 -0.412 1.00 0.00 H new ATOM 0 HG12 ILE A 40 3.284 -2.986 -1.622 1.00 0.00 H new ATOM 0 HG13 ILE A 40 2.549 -1.792 -2.673 1.00 0.00 H new ATOM 0 HG21 ILE A 40 3.735 -2.054 0.894 1.00 0.00 H new ATOM 0 HG22 ILE A 40 2.098 -1.778 1.537 1.00 0.00 H new ATOM 0 HG23 ILE A 40 2.432 -3.214 0.540 1.00 0.00 H new ATOM 0 HD11 ILE A 40 5.020 -1.567 -2.684 1.00 0.00 H new ATOM 0 HD12 ILE A 40 4.264 -0.113 -1.988 1.00 0.00 H new ATOM 0 HD13 ILE A 40 5.010 -1.326 -0.921 1.00 0.00 H new ATOM 638 N PHE A 41 -0.604 -1.988 1.046 1.00 0.00 N ATOM 639 CA PHE A 41 -1.423 -1.627 2.238 1.00 0.00 C ATOM 640 C PHE A 41 -0.665 -2.032 3.499 1.00 0.00 C ATOM 641 O PHE A 41 -0.266 -3.171 3.649 1.00 0.00 O ATOM 642 CB PHE A 41 -2.709 -2.445 2.108 1.00 0.00 C ATOM 643 CG PHE A 41 -3.557 -1.896 0.986 1.00 0.00 C ATOM 644 CD1 PHE A 41 -3.813 -0.523 0.908 1.00 0.00 C ATOM 645 CD2 PHE A 41 -4.091 -2.764 0.025 1.00 0.00 C ATOM 646 CE1 PHE A 41 -4.604 -0.016 -0.129 1.00 0.00 C ATOM 647 CE2 PHE A 41 -4.882 -2.257 -1.012 1.00 0.00 C ATOM 648 CZ PHE A 41 -5.139 -0.884 -1.090 1.00 0.00 C ATOM 0 H PHE A 41 -0.543 -2.987 0.852 1.00 0.00 H new ATOM 0 HA PHE A 41 -1.633 -0.559 2.298 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -2.467 -3.490 1.915 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -3.266 -2.414 3.045 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -3.400 0.146 1.648 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -3.892 -3.824 0.084 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -4.802 1.044 -0.189 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -5.294 -2.926 -1.753 1.00 0.00 H new ATOM 0 HZ PHE A 41 -5.750 -0.493 -1.891 1.00 0.00 H new ATOM 658 N THR A 42 -0.441 -1.119 4.402 1.00 0.00 N ATOM 659 CA THR A 42 0.312 -1.477 5.628 1.00 0.00 C ATOM 660 C THR A 42 -0.643 -1.713 6.799 1.00 0.00 C ATOM 661 O THR A 42 -1.725 -1.161 6.854 1.00 0.00 O ATOM 662 CB THR A 42 1.234 -0.286 5.907 1.00 0.00 C ATOM 663 OG1 THR A 42 1.271 0.584 4.780 1.00 0.00 O ATOM 664 CG2 THR A 42 2.642 -0.800 6.194 1.00 0.00 C ATOM 0 H THR A 42 -0.746 -0.147 4.342 1.00 0.00 H new ATOM 0 HA THR A 42 0.878 -2.400 5.499 1.00 0.00 H new ATOM 0 HB THR A 42 0.854 0.265 6.767 1.00 0.00 H new ATOM 0 HG1 THR A 42 2.177 0.597 4.406 1.00 0.00 H new ATOM 0 HG21 THR A 42 3.303 0.043 6.393 1.00 0.00 H new ATOM 0 HG22 THR A 42 2.619 -1.457 7.063 1.00 0.00 H new ATOM 0 HG23 THR A 42 3.010 -1.354 5.330 1.00 0.00 H new ATOM 672 N THR A 43 -0.253 -2.542 7.730 1.00 0.00 N ATOM 673 CA THR A 43 -1.141 -2.834 8.889 1.00 0.00 C ATOM 674 C THR A 43 -0.716 -2.041 10.130 1.00 0.00 C ATOM 675 O THR A 43 0.129 -1.171 10.069 1.00 0.00 O ATOM 676 CB THR A 43 -0.986 -4.335 9.132 1.00 0.00 C ATOM 677 OG1 THR A 43 0.394 -4.654 9.241 1.00 0.00 O ATOM 678 CG2 THR A 43 -1.602 -5.105 7.963 1.00 0.00 C ATOM 0 H THR A 43 0.643 -3.029 7.737 1.00 0.00 H new ATOM 0 HA THR A 43 -2.174 -2.550 8.688 1.00 0.00 H new ATOM 0 HB THR A 43 -1.495 -4.612 10.055 1.00 0.00 H new ATOM 0 HG1 THR A 43 0.496 -5.616 9.398 1.00 0.00 H new ATOM 0 HG21 THR A 43 -1.492 -6.176 8.135 1.00 0.00 H new ATOM 0 HG22 THR A 43 -2.660 -4.857 7.881 1.00 0.00 H new ATOM 0 HG23 THR A 43 -1.093 -4.832 7.039 1.00 0.00 H new ATOM 686 N LYS A 44 -1.311 -2.338 11.257 1.00 0.00 N ATOM 687 CA LYS A 44 -0.965 -1.606 12.508 1.00 0.00 C ATOM 688 C LYS A 44 0.247 -2.246 13.193 1.00 0.00 C ATOM 689 O LYS A 44 0.904 -1.633 14.011 1.00 0.00 O ATOM 690 CB LYS A 44 -2.204 -1.736 13.393 1.00 0.00 C ATOM 691 CG LYS A 44 -2.848 -0.361 13.572 1.00 0.00 C ATOM 692 CD LYS A 44 -4.315 -0.531 13.976 1.00 0.00 C ATOM 693 CE LYS A 44 -4.969 0.845 14.113 1.00 0.00 C ATOM 694 NZ LYS A 44 -6.114 0.637 15.043 1.00 0.00 N ATOM 0 H LYS A 44 -2.024 -3.059 11.363 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.701 -0.567 12.313 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -2.916 -2.427 12.941 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -1.929 -2.150 14.363 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -2.314 0.206 14.334 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -2.779 0.208 12.645 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -4.843 -1.124 13.229 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -4.383 -1.073 14.919 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -4.267 1.578 14.510 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -5.308 1.219 13.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -6.613 1.538 15.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -6.769 -0.060 14.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -5.760 0.288 15.957 1.00 0.00 H new ATOM 708 N ARG A 45 0.544 -3.475 12.873 1.00 0.00 N ATOM 709 CA ARG A 45 1.709 -4.151 13.515 1.00 0.00 C ATOM 710 C ARG A 45 3.016 -3.711 12.847 1.00 0.00 C ATOM 711 O ARG A 45 4.072 -3.749 13.446 1.00 0.00 O ATOM 712 CB ARG A 45 1.469 -5.645 13.293 1.00 0.00 C ATOM 713 CG ARG A 45 2.315 -6.448 14.283 1.00 0.00 C ATOM 714 CD ARG A 45 2.127 -7.943 14.019 1.00 0.00 C ATOM 715 NE ARG A 45 2.500 -8.610 15.296 1.00 0.00 N ATOM 716 CZ ARG A 45 3.753 -8.680 15.655 1.00 0.00 C ATOM 717 NH1 ARG A 45 4.308 -7.683 16.290 1.00 0.00 N ATOM 718 NH2 ARG A 45 4.452 -9.747 15.378 1.00 0.00 N ATOM 0 H ARG A 45 0.032 -4.041 12.196 1.00 0.00 H new ATOM 0 HA ARG A 45 1.798 -3.903 14.573 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.413 -5.879 13.427 1.00 0.00 H new ATOM 0 HB3 ARG A 45 1.729 -5.918 12.270 1.00 0.00 H new ATOM 0 HG2 ARG A 45 3.366 -6.179 14.181 1.00 0.00 H new ATOM 0 HG3 ARG A 45 2.023 -6.209 15.305 1.00 0.00 H new ATOM 0 HD2 ARG A 45 1.097 -8.168 13.742 1.00 0.00 H new ATOM 0 HD3 ARG A 45 2.759 -8.281 13.198 1.00 0.00 H new ATOM 0 HE ARG A 45 1.776 -9.013 15.891 1.00 0.00 H new ATOM 0 HH11 ARG A 45 3.762 -6.849 16.506 1.00 0.00 H new ATOM 0 HH12 ARG A 45 5.287 -7.739 16.570 1.00 0.00 H new ATOM 0 HH21 ARG A 45 4.019 -10.526 14.881 1.00 0.00 H new ATOM 0 HH22 ARG A 45 5.431 -9.802 15.658 1.00 0.00 H new ATOM 732 N GLY A 46 2.952 -3.294 11.614 1.00 0.00 N ATOM 733 CA GLY A 46 4.190 -2.854 10.912 1.00 0.00 C ATOM 734 C GLY A 46 4.434 -3.729 9.678 1.00 0.00 C ATOM 735 O GLY A 46 5.475 -3.659 9.055 1.00 0.00 O ATOM 0 H GLY A 46 2.096 -3.239 11.062 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.097 -1.810 10.614 1.00 0.00 H new ATOM 0 HA3 GLY A 46 5.043 -2.918 11.588 1.00 0.00 H new ATOM 739 N LYS A 47 3.486 -4.552 9.312 1.00 0.00 N ATOM 740 CA LYS A 47 3.674 -5.419 8.119 1.00 0.00 C ATOM 741 C LYS A 47 3.083 -4.741 6.882 1.00 0.00 C ATOM 742 O LYS A 47 1.951 -4.298 6.888 1.00 0.00 O ATOM 743 CB LYS A 47 2.916 -6.707 8.439 1.00 0.00 C ATOM 744 CG LYS A 47 3.619 -7.891 7.774 1.00 0.00 C ATOM 745 CD LYS A 47 2.589 -8.747 7.035 1.00 0.00 C ATOM 746 CE LYS A 47 3.310 -9.717 6.097 1.00 0.00 C ATOM 747 NZ LYS A 47 2.490 -10.959 6.126 1.00 0.00 N ATOM 0 H LYS A 47 2.591 -4.659 9.790 1.00 0.00 H new ATOM 0 HA LYS A 47 4.726 -5.611 7.907 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.871 -6.856 9.518 1.00 0.00 H new ATOM 0 HB3 LYS A 47 1.888 -6.634 8.084 1.00 0.00 H new ATOM 0 HG2 LYS A 47 4.377 -7.533 7.077 1.00 0.00 H new ATOM 0 HG3 LYS A 47 4.134 -8.490 8.525 1.00 0.00 H new ATOM 0 HD2 LYS A 47 1.980 -9.301 7.750 1.00 0.00 H new ATOM 0 HD3 LYS A 47 1.912 -8.110 6.466 1.00 0.00 H new ATOM 0 HE2 LYS A 47 3.379 -9.312 5.087 1.00 0.00 H new ATOM 0 HE3 LYS A 47 4.329 -9.908 6.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 2.921 -11.674 5.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 2.448 -11.325 7.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 1.527 -10.747 5.794 1.00 0.00 H new ATOM 761 N LYS A 48 3.839 -4.651 5.824 1.00 0.00 N ATOM 762 CA LYS A 48 3.315 -3.996 4.590 1.00 0.00 C ATOM 763 C LYS A 48 2.889 -5.059 3.574 1.00 0.00 C ATOM 764 O LYS A 48 3.568 -6.048 3.377 1.00 0.00 O ATOM 765 CB LYS A 48 4.476 -3.160 4.031 1.00 0.00 C ATOM 766 CG LYS A 48 5.178 -2.390 5.156 1.00 0.00 C ATOM 767 CD LYS A 48 5.447 -0.954 4.700 1.00 0.00 C ATOM 768 CE LYS A 48 6.549 -0.952 3.638 1.00 0.00 C ATOM 769 NZ LYS A 48 7.680 -0.210 4.263 1.00 0.00 N ATOM 0 H LYS A 48 4.795 -5.001 5.759 1.00 0.00 H new ATOM 0 HA LYS A 48 2.443 -3.376 4.801 1.00 0.00 H new ATOM 0 HB2 LYS A 48 5.191 -3.811 3.528 1.00 0.00 H new ATOM 0 HB3 LYS A 48 4.101 -2.461 3.284 1.00 0.00 H new ATOM 0 HG2 LYS A 48 4.558 -2.388 6.052 1.00 0.00 H new ATOM 0 HG3 LYS A 48 6.115 -2.881 5.418 1.00 0.00 H new ATOM 0 HD2 LYS A 48 4.536 -0.514 4.295 1.00 0.00 H new ATOM 0 HD3 LYS A 48 5.746 -0.341 5.550 1.00 0.00 H new ATOM 0 HE2 LYS A 48 6.842 -1.967 3.370 1.00 0.00 H new ATOM 0 HE3 LYS A 48 6.215 -0.465 2.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 8.477 -0.165 3.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 7.373 0.755 4.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 7.981 -0.701 5.129 1.00 0.00 H new ATOM 783 N VAL A 49 1.772 -4.866 2.928 1.00 0.00 N ATOM 784 CA VAL A 49 1.305 -5.869 1.926 1.00 0.00 C ATOM 785 C VAL A 49 1.204 -5.224 0.539 1.00 0.00 C ATOM 786 O VAL A 49 0.817 -4.081 0.404 1.00 0.00 O ATOM 787 CB VAL A 49 -0.076 -6.304 2.418 1.00 0.00 C ATOM 788 CG1 VAL A 49 -0.635 -7.386 1.492 1.00 0.00 C ATOM 789 CG2 VAL A 49 0.045 -6.863 3.838 1.00 0.00 C ATOM 0 H VAL A 49 1.162 -4.058 3.050 1.00 0.00 H new ATOM 0 HA VAL A 49 1.990 -6.712 1.834 1.00 0.00 H new ATOM 0 HB VAL A 49 -0.748 -5.446 2.417 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -1.619 -7.694 1.845 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -0.720 -6.990 0.480 1.00 0.00 H new ATOM 0 HG13 VAL A 49 0.035 -8.245 1.490 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -0.938 -7.174 4.192 1.00 0.00 H new ATOM 0 HG22 VAL A 49 0.718 -7.721 3.835 1.00 0.00 H new ATOM 0 HG23 VAL A 49 0.442 -6.093 4.500 1.00 0.00 H new ATOM 799 N CYS A 50 1.552 -5.947 -0.492 1.00 0.00 N ATOM 800 CA CYS A 50 1.477 -5.374 -1.868 1.00 0.00 C ATOM 801 C CYS A 50 0.087 -5.611 -2.468 1.00 0.00 C ATOM 802 O CYS A 50 -0.634 -6.500 -2.060 1.00 0.00 O ATOM 803 CB CYS A 50 2.540 -6.128 -2.670 1.00 0.00 C ATOM 804 SG CYS A 50 4.174 -5.431 -2.321 1.00 0.00 S ATOM 0 H CYS A 50 1.885 -6.910 -0.441 1.00 0.00 H new ATOM 0 HA CYS A 50 1.646 -4.297 -1.875 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.522 -7.187 -2.411 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.324 -6.057 -3.736 1.00 0.00 H new ATOM 809 N THR A 51 -0.292 -4.821 -3.436 1.00 0.00 N ATOM 810 CA THR A 51 -1.633 -4.994 -4.067 1.00 0.00 C ATOM 811 C THR A 51 -1.660 -4.316 -5.443 1.00 0.00 C ATOM 812 O THR A 51 -0.811 -3.508 -5.761 1.00 0.00 O ATOM 813 CB THR A 51 -2.612 -4.312 -3.109 1.00 0.00 C ATOM 814 OG1 THR A 51 -1.984 -3.184 -2.516 1.00 0.00 O ATOM 815 CG2 THR A 51 -3.029 -5.298 -2.016 1.00 0.00 C ATOM 0 H THR A 51 0.271 -4.061 -3.818 1.00 0.00 H new ATOM 0 HA THR A 51 -1.885 -6.042 -4.226 1.00 0.00 H new ATOM 0 HB THR A 51 -3.495 -3.989 -3.661 1.00 0.00 H new ATOM 0 HG1 THR A 51 -1.486 -2.689 -3.200 1.00 0.00 H new ATOM 0 HG21 THR A 51 -3.726 -4.812 -1.334 1.00 0.00 H new ATOM 0 HG22 THR A 51 -3.511 -6.163 -2.471 1.00 0.00 H new ATOM 0 HG23 THR A 51 -2.147 -5.622 -1.463 1.00 0.00 H new ATOM 823 N HIS A 52 -2.626 -4.640 -6.261 1.00 0.00 N ATOM 824 CA HIS A 52 -2.699 -4.014 -7.613 1.00 0.00 C ATOM 825 C HIS A 52 -3.648 -2.805 -7.593 1.00 0.00 C ATOM 826 O HIS A 52 -4.697 -2.857 -6.984 1.00 0.00 O ATOM 827 CB HIS A 52 -3.249 -5.110 -8.528 1.00 0.00 C ATOM 828 CG HIS A 52 -2.233 -5.437 -9.587 1.00 0.00 C ATOM 829 ND1 HIS A 52 -1.113 -6.210 -9.322 1.00 0.00 N ATOM 830 CD2 HIS A 52 -2.154 -5.105 -10.916 1.00 0.00 C ATOM 831 CE1 HIS A 52 -0.415 -6.318 -10.468 1.00 0.00 C ATOM 832 NE2 HIS A 52 -1.006 -5.663 -11.471 1.00 0.00 N ATOM 0 H HIS A 52 -3.366 -5.310 -6.052 1.00 0.00 H new ATOM 0 HA HIS A 52 -1.729 -3.649 -7.949 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -3.482 -6.001 -7.946 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -4.179 -4.779 -8.991 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -0.863 -6.622 -8.423 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -2.873 -4.502 -11.450 1.00 0.00 H new ATOM 0 HE1 HIS A 52 0.510 -6.867 -10.565 1.00 0.00 H new ATOM 840 N PRO A 53 -3.250 -1.749 -8.265 1.00 0.00 N ATOM 841 CA PRO A 53 -4.088 -0.525 -8.315 1.00 0.00 C ATOM 842 C PRO A 53 -5.284 -0.726 -9.252 1.00 0.00 C ATOM 843 O PRO A 53 -6.274 -0.027 -9.166 1.00 0.00 O ATOM 844 CB PRO A 53 -3.144 0.537 -8.868 1.00 0.00 C ATOM 845 CG PRO A 53 -2.114 -0.221 -9.645 1.00 0.00 C ATOM 846 CD PRO A 53 -2.003 -1.591 -9.028 1.00 0.00 C ATOM 0 HA PRO A 53 -4.504 -0.257 -7.344 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -3.676 1.244 -9.504 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -2.686 1.114 -8.065 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -2.402 -0.294 -10.694 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -1.154 0.293 -9.613 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -1.903 -2.364 -9.790 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -1.129 -1.666 -8.381 1.00 0.00 H new ATOM 854 N ARG A 54 -5.199 -1.671 -10.149 1.00 0.00 N ATOM 855 CA ARG A 54 -6.332 -1.907 -11.092 1.00 0.00 C ATOM 856 C ARG A 54 -7.568 -2.394 -10.330 1.00 0.00 C ATOM 857 O ARG A 54 -8.667 -1.921 -10.546 1.00 0.00 O ATOM 858 CB ARG A 54 -5.834 -2.990 -12.051 1.00 0.00 C ATOM 859 CG ARG A 54 -6.173 -2.592 -13.489 1.00 0.00 C ATOM 860 CD ARG A 54 -5.755 -3.712 -14.444 1.00 0.00 C ATOM 861 NE ARG A 54 -6.001 -3.168 -15.808 1.00 0.00 N ATOM 862 CZ ARG A 54 -7.039 -3.567 -16.492 1.00 0.00 C ATOM 863 NH1 ARG A 54 -8.243 -3.273 -16.082 1.00 0.00 N ATOM 864 NH2 ARG A 54 -6.873 -4.261 -17.585 1.00 0.00 N ATOM 0 H ARG A 54 -4.397 -2.289 -10.270 1.00 0.00 H new ATOM 0 HA ARG A 54 -6.623 -0.998 -11.618 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -4.757 -3.120 -11.942 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -6.297 -3.947 -11.808 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -7.242 -2.401 -13.582 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -5.660 -1.667 -13.751 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -4.706 -3.976 -14.308 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -6.337 -4.617 -14.269 1.00 0.00 H new ATOM 0 HE ARG A 54 -5.359 -2.484 -16.208 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -8.373 -2.732 -15.227 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -9.054 -3.585 -16.616 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -5.932 -4.492 -17.905 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -7.684 -4.573 -18.119 1.00 0.00 H new ATOM 878 N LYS A 55 -7.399 -3.337 -9.444 1.00 0.00 N ATOM 879 CA LYS A 55 -8.566 -3.857 -8.673 1.00 0.00 C ATOM 880 C LYS A 55 -9.331 -2.703 -8.018 1.00 0.00 C ATOM 881 O LYS A 55 -8.769 -1.903 -7.295 1.00 0.00 O ATOM 882 CB LYS A 55 -7.964 -4.772 -7.608 1.00 0.00 C ATOM 883 CG LYS A 55 -7.984 -6.218 -8.108 1.00 0.00 C ATOM 884 CD LYS A 55 -6.551 -6.695 -8.348 1.00 0.00 C ATOM 885 CE LYS A 55 -6.244 -6.664 -9.847 1.00 0.00 C ATOM 886 NZ LYS A 55 -5.164 -7.671 -10.040 1.00 0.00 N ATOM 0 H LYS A 55 -6.503 -3.771 -9.220 1.00 0.00 H new ATOM 0 HA LYS A 55 -9.276 -4.384 -9.311 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -6.941 -4.467 -7.387 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -8.530 -4.689 -6.680 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -8.475 -6.860 -7.376 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -8.561 -6.287 -9.030 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -5.850 -6.057 -7.810 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -6.424 -7.706 -7.961 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -7.127 -6.914 -10.436 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -5.920 -5.672 -10.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -4.899 -7.708 -11.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -4.334 -7.403 -9.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -5.503 -8.606 -9.737 1.00 0.00 H new ATOM 900 N LYS A 56 -10.610 -2.613 -8.265 1.00 0.00 N ATOM 901 CA LYS A 56 -11.414 -1.512 -7.660 1.00 0.00 C ATOM 902 C LYS A 56 -11.302 -1.546 -6.133 1.00 0.00 C ATOM 903 O LYS A 56 -11.159 -0.524 -5.492 1.00 0.00 O ATOM 904 CB LYS A 56 -12.853 -1.786 -8.097 1.00 0.00 C ATOM 905 CG LYS A 56 -13.258 -0.786 -9.183 1.00 0.00 C ATOM 906 CD LYS A 56 -13.183 0.636 -8.622 1.00 0.00 C ATOM 907 CE LYS A 56 -14.515 1.353 -8.856 1.00 0.00 C ATOM 908 NZ LYS A 56 -14.174 2.528 -9.706 1.00 0.00 N ATOM 0 H LYS A 56 -11.133 -3.255 -8.860 1.00 0.00 H new ATOM 0 HA LYS A 56 -11.069 -0.529 -7.980 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -12.941 -2.805 -8.475 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -13.525 -1.703 -7.243 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -12.599 -0.883 -10.046 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -14.269 -0.999 -9.529 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -12.958 0.605 -7.556 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -12.374 1.185 -9.103 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -15.233 0.701 -9.353 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -14.967 1.665 -7.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -15.037 3.071 -9.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -13.494 3.134 -9.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -13.752 2.200 -10.598 1.00 0.00 H new ATOM 922 N TRP A 57 -11.369 -2.709 -5.544 1.00 0.00 N ATOM 923 CA TRP A 57 -11.269 -2.791 -4.059 1.00 0.00 C ATOM 924 C TRP A 57 -9.980 -2.095 -3.584 1.00 0.00 C ATOM 925 O TRP A 57 -9.957 -1.438 -2.563 1.00 0.00 O ATOM 926 CB TRP A 57 -11.297 -4.307 -3.741 1.00 0.00 C ATOM 927 CG TRP A 57 -9.919 -4.852 -3.498 1.00 0.00 C ATOM 928 CD1 TRP A 57 -9.189 -5.552 -4.396 1.00 0.00 C ATOM 929 CD2 TRP A 57 -9.103 -4.748 -2.296 1.00 0.00 C ATOM 930 NE1 TRP A 57 -7.975 -5.883 -3.823 1.00 0.00 N ATOM 931 CE2 TRP A 57 -7.874 -5.410 -2.528 1.00 0.00 C ATOM 932 CE3 TRP A 57 -9.307 -4.149 -1.040 1.00 0.00 C ATOM 933 CZ2 TRP A 57 -6.883 -5.474 -1.548 1.00 0.00 C ATOM 934 CZ3 TRP A 57 -8.311 -4.213 -0.052 1.00 0.00 C ATOM 935 CH2 TRP A 57 -7.102 -4.875 -0.306 1.00 0.00 C ATOM 0 H TRP A 57 -11.488 -3.601 -6.024 1.00 0.00 H new ATOM 0 HA TRP A 57 -12.080 -2.282 -3.538 1.00 0.00 H new ATOM 0 HB2 TRP A 57 -11.917 -4.482 -2.862 1.00 0.00 H new ATOM 0 HB3 TRP A 57 -11.759 -4.844 -4.570 1.00 0.00 H new ATOM 0 HD1 TRP A 57 -9.503 -5.810 -5.397 1.00 0.00 H new ATOM 0 HE1 TRP A 57 -7.243 -6.412 -4.298 1.00 0.00 H new ATOM 0 HE3 TRP A 57 -10.235 -3.637 -0.834 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 -5.952 -5.984 -1.749 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 -8.478 -3.749 0.909 1.00 0.00 H new ATOM 0 HH2 TRP A 57 -6.340 -4.922 0.458 1.00 0.00 H new ATOM 946 N VAL A 58 -8.912 -2.236 -4.327 1.00 0.00 N ATOM 947 CA VAL A 58 -7.633 -1.580 -3.925 1.00 0.00 C ATOM 948 C VAL A 58 -7.798 -0.061 -3.963 1.00 0.00 C ATOM 949 O VAL A 58 -7.505 0.629 -3.006 1.00 0.00 O ATOM 950 CB VAL A 58 -6.610 -2.039 -4.965 1.00 0.00 C ATOM 951 CG1 VAL A 58 -5.283 -1.311 -4.741 1.00 0.00 C ATOM 952 CG2 VAL A 58 -6.390 -3.546 -4.827 1.00 0.00 C ATOM 0 H VAL A 58 -8.871 -2.775 -5.192 1.00 0.00 H new ATOM 0 HA VAL A 58 -7.326 -1.844 -2.913 1.00 0.00 H new ATOM 0 HB VAL A 58 -6.983 -1.811 -5.964 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -4.557 -1.641 -5.484 1.00 0.00 H new ATOM 0 HG12 VAL A 58 -5.437 -0.236 -4.836 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -4.908 -1.537 -3.743 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -5.661 -3.877 -5.567 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -6.019 -3.769 -3.827 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -7.333 -4.068 -4.989 1.00 0.00 H new ATOM 962 N GLN A 59 -8.281 0.467 -5.054 1.00 0.00 N ATOM 963 CA GLN A 59 -8.480 1.938 -5.136 1.00 0.00 C ATOM 964 C GLN A 59 -9.454 2.359 -4.042 1.00 0.00 C ATOM 965 O GLN A 59 -9.395 3.455 -3.522 1.00 0.00 O ATOM 966 CB GLN A 59 -9.080 2.184 -6.521 1.00 0.00 C ATOM 967 CG GLN A 59 -8.120 1.661 -7.593 1.00 0.00 C ATOM 968 CD GLN A 59 -8.416 2.356 -8.924 1.00 0.00 C ATOM 969 OE1 GLN A 59 -9.359 3.115 -9.030 1.00 0.00 O ATOM 970 NE2 GLN A 59 -7.643 2.128 -9.951 1.00 0.00 N ATOM 0 H GLN A 59 -8.545 -0.056 -5.889 1.00 0.00 H new ATOM 0 HA GLN A 59 -7.559 2.505 -5.000 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -10.044 1.683 -6.606 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -9.260 3.249 -6.667 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -7.088 1.847 -7.295 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -8.231 0.582 -7.701 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -6.851 1.491 -9.862 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -7.831 2.587 -10.842 1.00 0.00 H new ATOM 979 N LYS A 60 -10.344 1.475 -3.682 1.00 0.00 N ATOM 980 CA LYS A 60 -11.320 1.797 -2.612 1.00 0.00 C ATOM 981 C LYS A 60 -10.606 1.815 -1.261 1.00 0.00 C ATOM 982 O LYS A 60 -10.957 2.563 -0.370 1.00 0.00 O ATOM 983 CB LYS A 60 -12.350 0.668 -2.664 1.00 0.00 C ATOM 984 CG LYS A 60 -13.531 1.009 -1.753 1.00 0.00 C ATOM 985 CD LYS A 60 -14.840 0.808 -2.517 1.00 0.00 C ATOM 986 CE LYS A 60 -15.955 1.610 -1.843 1.00 0.00 C ATOM 987 NZ LYS A 60 -16.056 1.047 -0.467 1.00 0.00 N ATOM 0 H LYS A 60 -10.435 0.543 -4.086 1.00 0.00 H new ATOM 0 HA LYS A 60 -11.787 2.773 -2.745 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -12.697 0.525 -3.688 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -11.893 -0.270 -2.348 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -13.514 0.376 -0.866 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -13.453 2.041 -1.410 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -14.722 1.129 -3.552 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -15.101 -0.250 -2.539 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -15.717 2.673 -1.818 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -16.897 1.507 -2.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -16.996 1.256 -0.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -15.917 0.017 -0.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -15.326 1.474 0.137 1.00 0.00 H new ATOM 1001 N TYR A 61 -9.598 0.998 -1.106 1.00 0.00 N ATOM 1002 CA TYR A 61 -8.853 0.972 0.182 1.00 0.00 C ATOM 1003 C TYR A 61 -7.880 2.147 0.238 1.00 0.00 C ATOM 1004 O TYR A 61 -7.778 2.838 1.232 1.00 0.00 O ATOM 1005 CB TYR A 61 -8.094 -0.355 0.177 1.00 0.00 C ATOM 1006 CG TYR A 61 -8.777 -1.329 1.107 1.00 0.00 C ATOM 1007 CD1 TYR A 61 -10.061 -1.800 0.808 1.00 0.00 C ATOM 1008 CD2 TYR A 61 -8.125 -1.760 2.268 1.00 0.00 C ATOM 1009 CE1 TYR A 61 -10.694 -2.703 1.670 1.00 0.00 C ATOM 1010 CE2 TYR A 61 -8.758 -2.663 3.130 1.00 0.00 C ATOM 1011 CZ TYR A 61 -10.041 -3.135 2.831 1.00 0.00 C ATOM 1012 OH TYR A 61 -10.665 -4.026 3.682 1.00 0.00 O ATOM 0 H TYR A 61 -9.260 0.349 -1.816 1.00 0.00 H new ATOM 0 HA TYR A 61 -9.511 1.056 1.047 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -8.060 -0.763 -0.833 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -7.062 -0.197 0.492 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -10.563 -1.466 -0.088 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -7.135 -1.396 2.499 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -11.685 -3.066 1.440 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -8.256 -2.996 4.026 1.00 0.00 H new ATOM 0 HH TYR A 61 -10.045 -4.287 4.394 1.00 0.00 H new ATOM 1022 N ILE A 62 -7.170 2.380 -0.828 1.00 0.00 N ATOM 1023 CA ILE A 62 -6.204 3.515 -0.848 1.00 0.00 C ATOM 1024 C ILE A 62 -6.935 4.827 -0.558 1.00 0.00 C ATOM 1025 O ILE A 62 -6.397 5.727 0.056 1.00 0.00 O ATOM 1026 CB ILE A 62 -5.631 3.526 -2.265 1.00 0.00 C ATOM 1027 CG1 ILE A 62 -4.906 2.205 -2.533 1.00 0.00 C ATOM 1028 CG2 ILE A 62 -4.643 4.686 -2.406 1.00 0.00 C ATOM 1029 CD1 ILE A 62 -4.940 1.899 -4.032 1.00 0.00 C ATOM 0 H ILE A 62 -7.216 1.834 -1.688 1.00 0.00 H new ATOM 0 HA ILE A 62 -5.423 3.407 -0.095 1.00 0.00 H new ATOM 0 HB ILE A 62 -6.442 3.648 -2.983 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -3.874 2.268 -2.187 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -5.381 1.398 -1.975 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -4.234 4.695 -3.416 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -5.158 5.628 -2.215 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -3.833 4.563 -1.687 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -4.424 0.958 -4.223 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -5.975 1.819 -4.364 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -4.445 2.702 -4.579 1.00 0.00 H new ATOM 1041 N SER A 63 -8.160 4.943 -0.995 1.00 0.00 N ATOM 1042 CA SER A 63 -8.927 6.195 -0.746 1.00 0.00 C ATOM 1043 C SER A 63 -9.434 6.227 0.699 1.00 0.00 C ATOM 1044 O SER A 63 -9.429 7.256 1.346 1.00 0.00 O ATOM 1045 CB SER A 63 -10.101 6.143 -1.722 1.00 0.00 C ATOM 1046 OG SER A 63 -10.757 4.887 -1.600 1.00 0.00 O ATOM 0 H SER A 63 -8.662 4.223 -1.514 1.00 0.00 H new ATOM 0 HA SER A 63 -8.317 7.087 -0.889 1.00 0.00 H new ATOM 0 HB2 SER A 63 -10.799 6.953 -1.512 1.00 0.00 H new ATOM 0 HB3 SER A 63 -9.747 6.284 -2.743 1.00 0.00 H new ATOM 0 HG SER A 63 -10.428 4.277 -2.293 1.00 0.00 H new ATOM 1052 N LEU A 64 -9.874 5.109 1.206 1.00 0.00 N ATOM 1053 CA LEU A 64 -10.385 5.077 2.606 1.00 0.00 C ATOM 1054 C LEU A 64 -9.224 5.133 3.604 1.00 0.00 C ATOM 1055 O LEU A 64 -9.270 5.856 4.578 1.00 0.00 O ATOM 1056 CB LEU A 64 -11.132 3.749 2.727 1.00 0.00 C ATOM 1057 CG LEU A 64 -12.640 4.011 2.739 1.00 0.00 C ATOM 1058 CD1 LEU A 64 -13.374 2.801 2.161 1.00 0.00 C ATOM 1059 CD2 LEU A 64 -13.102 4.248 4.179 1.00 0.00 C ATOM 0 H LEU A 64 -9.902 4.217 0.713 1.00 0.00 H new ATOM 0 HA LEU A 64 -11.028 5.929 2.825 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -10.872 3.096 1.894 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -10.834 3.234 3.640 1.00 0.00 H new ATOM 0 HG LEU A 64 -12.861 4.891 2.135 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -14.448 2.988 2.170 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -13.044 2.631 1.136 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -13.154 1.920 2.764 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -14.176 4.435 4.191 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -12.880 3.367 4.782 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -12.579 5.111 4.592 1.00 0.00 H new ATOM 1071 N LEU A 65 -8.184 4.375 3.374 1.00 0.00 N ATOM 1072 CA LEU A 65 -7.033 4.397 4.323 1.00 0.00 C ATOM 1073 C LEU A 65 -6.513 5.829 4.481 1.00 0.00 C ATOM 1074 O LEU A 65 -6.073 6.225 5.541 1.00 0.00 O ATOM 1075 CB LEU A 65 -5.964 3.494 3.695 1.00 0.00 C ATOM 1076 CG LEU A 65 -5.914 2.150 4.435 1.00 0.00 C ATOM 1077 CD1 LEU A 65 -4.781 1.287 3.870 1.00 0.00 C ATOM 1078 CD2 LEU A 65 -5.658 2.390 5.925 1.00 0.00 C ATOM 0 H LEU A 65 -8.082 3.747 2.577 1.00 0.00 H new ATOM 0 HA LEU A 65 -7.312 4.047 5.317 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -6.188 3.330 2.641 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -4.990 3.982 3.742 1.00 0.00 H new ATOM 0 HG LEU A 65 -6.867 1.638 4.301 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -4.751 0.335 4.399 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -4.955 1.107 2.809 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -3.830 1.804 3.999 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -5.623 1.434 6.447 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -4.707 2.908 6.052 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -6.461 3.000 6.339 1.00 0.00 H new