USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 497 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.021) USER MOD Single : A 30 GLN : amide:sc= 0.736 K(o=0.74,f=-1.2) USER MOD Single : A 34 SER OG : rot 180:sc= 0.0929 USER MOD Single : A 36 THR OG1 : rot 93:sc= 1.27 USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 39 LYS NZ :NH3+ -160:sc= -0.0249 (180deg=-0.305) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc=0.000372 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 55 MET CE :methyl 160:sc= -0.158 (180deg=-1.17) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 180:sc= 0.132 USER MOD Single : A 60 MET CE :methyl 178:sc= -0.654 (180deg=-0.68) USER MOD Single : A 62 SER OG : rot -44:sc= 0.00461 USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 73 SER OG : rot -45:sc= 0.069 USER MOD ----------------------------------------------------------------- ATOM 152 N TYR A 13 -6.233 6.505 -4.636 1.00 0.00 N ATOM 153 CA TYR A 13 -5.448 5.484 -3.969 1.00 0.00 C ATOM 154 C TYR A 13 -5.879 5.553 -2.521 1.00 0.00 C ATOM 155 O TYR A 13 -5.535 6.521 -1.835 1.00 0.00 O ATOM 156 CB TYR A 13 -3.946 5.743 -4.137 1.00 0.00 C ATOM 157 CG TYR A 13 -3.345 5.290 -5.463 1.00 0.00 C ATOM 158 CD1 TYR A 13 -4.028 5.442 -6.689 1.00 0.00 C ATOM 159 CD2 TYR A 13 -2.077 4.680 -5.463 1.00 0.00 C ATOM 160 CE1 TYR A 13 -3.476 4.956 -7.884 1.00 0.00 C ATOM 161 CE2 TYR A 13 -1.513 4.192 -6.653 1.00 0.00 C ATOM 162 CZ TYR A 13 -2.220 4.317 -7.868 1.00 0.00 C ATOM 163 OH TYR A 13 -1.701 3.844 -9.032 1.00 0.00 O ATOM 0 HA TYR A 13 -5.614 4.492 -4.388 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.764 6.812 -4.022 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.416 5.241 -3.328 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.987 5.938 -6.707 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.531 4.586 -4.536 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.013 5.071 -8.814 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.541 3.722 -6.638 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.829 3.431 -8.858 1.00 0.00 H new ATOM 173 N ASP A 14 -6.713 4.612 -2.080 1.00 0.00 N ATOM 174 CA ASP A 14 -7.176 4.644 -0.700 1.00 0.00 C ATOM 175 C ASP A 14 -5.979 4.403 0.218 1.00 0.00 C ATOM 176 O ASP A 14 -5.277 3.394 0.106 1.00 0.00 O ATOM 177 CB ASP A 14 -8.324 3.672 -0.411 1.00 0.00 C ATOM 178 CG ASP A 14 -9.022 4.067 0.896 1.00 0.00 C ATOM 179 OD1 ASP A 14 -8.396 4.752 1.739 1.00 0.00 O ATOM 180 OD2 ASP A 14 -10.209 3.727 1.064 1.00 0.00 O ATOM 0 H ASP A 14 -7.072 3.840 -2.642 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.602 5.629 -0.509 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -9.039 3.684 -1.234 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -7.941 2.654 -0.336 1.00 0.00 H new ATOM 185 N LYS A 15 -5.706 5.383 1.077 1.00 0.00 N ATOM 186 CA LYS A 15 -4.626 5.361 2.045 1.00 0.00 C ATOM 187 C LYS A 15 -5.109 5.022 3.439 1.00 0.00 C ATOM 188 O LYS A 15 -4.253 4.726 4.278 1.00 0.00 O ATOM 189 CB LYS A 15 -3.881 6.706 2.057 1.00 0.00 C ATOM 190 CG LYS A 15 -4.810 7.930 2.157 1.00 0.00 C ATOM 191 CD LYS A 15 -4.009 9.224 2.361 1.00 0.00 C ATOM 192 CE LYS A 15 -3.452 9.302 3.790 1.00 0.00 C ATOM 193 NZ LYS A 15 -2.948 10.650 4.122 1.00 0.00 N ATOM 0 H LYS A 15 -6.254 6.242 1.115 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.940 4.572 1.736 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.187 6.719 2.897 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.284 6.788 1.149 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.409 8.010 1.250 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.504 7.795 2.986 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.189 9.266 1.644 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.647 10.086 2.167 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.233 9.024 4.498 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.646 8.577 3.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.582 10.654 5.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.184 10.907 3.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.722 11.340 4.040 1.00 0.00 H new ATOM 207 N GLU A 16 -6.410 5.092 3.715 1.00 0.00 N ATOM 208 CA GLU A 16 -6.926 4.818 5.044 1.00 0.00 C ATOM 209 C GLU A 16 -7.245 3.333 5.176 1.00 0.00 C ATOM 210 O GLU A 16 -6.960 2.767 6.233 1.00 0.00 O ATOM 211 CB GLU A 16 -8.132 5.711 5.383 1.00 0.00 C ATOM 212 CG GLU A 16 -9.499 5.182 4.905 1.00 0.00 C ATOM 213 CD GLU A 16 -10.638 6.190 5.013 1.00 0.00 C ATOM 214 OE1 GLU A 16 -10.522 7.154 5.807 1.00 0.00 O ATOM 215 OE2 GLU A 16 -11.641 6.055 4.276 1.00 0.00 O ATOM 0 H GLU A 16 -7.124 5.338 3.029 1.00 0.00 H new ATOM 0 HA GLU A 16 -6.158 5.065 5.777 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.171 5.846 6.464 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -7.969 6.696 4.945 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -9.409 4.864 3.866 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -9.756 4.298 5.488 1.00 0.00 H new ATOM 222 N LYS A 17 -7.822 2.715 4.136 1.00 0.00 N ATOM 223 CA LYS A 17 -8.301 1.342 4.223 1.00 0.00 C ATOM 224 C LYS A 17 -7.174 0.362 3.942 1.00 0.00 C ATOM 225 O LYS A 17 -6.189 0.705 3.281 1.00 0.00 O ATOM 226 CB LYS A 17 -9.560 1.123 3.361 1.00 0.00 C ATOM 227 CG LYS A 17 -9.330 0.549 1.949 1.00 0.00 C ATOM 228 CD LYS A 17 -10.642 0.439 1.160 1.00 0.00 C ATOM 229 CE LYS A 17 -11.661 -0.510 1.807 1.00 0.00 C ATOM 230 NZ LYS A 17 -12.953 -0.481 1.094 1.00 0.00 N ATOM 0 H LYS A 17 -7.965 3.152 3.225 1.00 0.00 H new ATOM 0 HA LYS A 17 -8.624 1.144 5.245 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -10.230 0.452 3.898 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -10.077 2.077 3.262 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -8.632 1.186 1.407 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -8.869 -0.435 2.027 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.086 1.430 1.067 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.423 0.092 0.150 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.266 -1.526 1.806 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -11.812 -0.228 2.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -13.619 -1.133 1.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -13.340 0.484 1.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -12.811 -0.774 0.106 1.00 0.00 H new ATOM 244 N LEU A 18 -7.321 -0.868 4.429 1.00 0.00 N ATOM 245 CA LEU A 18 -6.330 -1.916 4.243 1.00 0.00 C ATOM 246 C LEU A 18 -6.513 -2.506 2.852 1.00 0.00 C ATOM 247 O LEU A 18 -7.189 -3.521 2.674 1.00 0.00 O ATOM 248 CB LEU A 18 -6.397 -2.988 5.344 1.00 0.00 C ATOM 249 CG LEU A 18 -6.486 -2.484 6.793 1.00 0.00 C ATOM 250 CD1 LEU A 18 -6.302 -3.682 7.722 1.00 0.00 C ATOM 251 CD2 LEU A 18 -5.469 -1.389 7.131 1.00 0.00 C ATOM 0 H LEU A 18 -8.136 -1.163 4.966 1.00 0.00 H new ATOM 0 HA LEU A 18 -5.332 -1.486 4.326 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -7.263 -3.621 5.150 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.514 -3.621 5.257 1.00 0.00 H new ATOM 0 HG LEU A 18 -7.464 -2.022 6.925 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -6.361 -3.351 8.759 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -7.086 -4.415 7.530 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.328 -4.136 7.541 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -5.594 -1.085 8.170 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.459 -1.772 6.984 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.630 -0.530 6.480 1.00 0.00 H new ATOM 263 N ASN A 19 -5.924 -1.842 1.861 1.00 0.00 N ATOM 264 CA ASN A 19 -6.132 -2.152 0.450 1.00 0.00 C ATOM 265 C ASN A 19 -4.852 -2.559 -0.265 1.00 0.00 C ATOM 266 O ASN A 19 -4.885 -2.761 -1.476 1.00 0.00 O ATOM 267 CB ASN A 19 -6.774 -0.960 -0.276 1.00 0.00 C ATOM 268 CG ASN A 19 -7.952 -1.429 -1.112 1.00 0.00 C ATOM 269 OD1 ASN A 19 -8.903 -2.001 -0.586 1.00 0.00 O ATOM 270 ND2 ASN A 19 -7.948 -1.194 -2.408 1.00 0.00 N ATOM 0 H ASN A 19 -5.282 -1.065 2.017 1.00 0.00 H new ATOM 0 HA ASN A 19 -6.805 -3.009 0.421 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.106 -0.218 0.450 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -6.037 -0.473 -0.914 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -8.738 -1.488 -2.982 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -7.155 -0.718 -2.838 1.00 0.00 H new ATOM 277 N TRP A 20 -3.732 -2.683 0.450 1.00 0.00 N ATOM 278 CA TRP A 20 -2.433 -2.969 -0.135 1.00 0.00 C ATOM 279 C TRP A 20 -1.791 -4.141 0.588 1.00 0.00 C ATOM 280 O TRP A 20 -1.962 -4.306 1.794 1.00 0.00 O ATOM 281 CB TRP A 20 -1.568 -1.710 -0.076 1.00 0.00 C ATOM 282 CG TRP A 20 -2.125 -0.579 -0.879 1.00 0.00 C ATOM 283 CD1 TRP A 20 -3.067 0.299 -0.466 1.00 0.00 C ATOM 284 CD2 TRP A 20 -1.798 -0.213 -2.249 1.00 0.00 C ATOM 285 NE1 TRP A 20 -3.388 1.151 -1.507 1.00 0.00 N ATOM 286 CE2 TRP A 20 -2.604 0.904 -2.622 1.00 0.00 C ATOM 287 CE3 TRP A 20 -0.870 -0.701 -3.192 1.00 0.00 C ATOM 288 CZ2 TRP A 20 -2.470 1.519 -3.877 1.00 0.00 C ATOM 289 CZ3 TRP A 20 -0.718 -0.085 -4.449 1.00 0.00 C ATOM 290 CH2 TRP A 20 -1.510 1.028 -4.783 1.00 0.00 C ATOM 0 H TRP A 20 -3.708 -2.585 1.465 1.00 0.00 H new ATOM 0 HA TRP A 20 -2.541 -3.253 -1.182 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -1.466 -1.395 0.962 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -0.567 -1.946 -0.438 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -3.501 0.330 0.523 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -4.110 1.870 -1.460 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -0.266 -1.562 -2.946 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -3.095 2.358 -4.144 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 0.005 -0.466 -5.155 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -1.381 1.510 -5.741 1.00 0.00 H new ATOM 301 N LEU A 21 -1.047 -4.952 -0.152 1.00 0.00 N ATOM 302 CA LEU A 21 -0.419 -6.194 0.271 1.00 0.00 C ATOM 303 C LEU A 21 1.073 -6.081 -0.031 1.00 0.00 C ATOM 304 O LEU A 21 1.464 -5.331 -0.932 1.00 0.00 O ATOM 305 CB LEU A 21 -1.028 -7.352 -0.542 1.00 0.00 C ATOM 306 CG LEU A 21 -2.525 -7.631 -0.284 1.00 0.00 C ATOM 307 CD1 LEU A 21 -3.052 -8.557 -1.381 1.00 0.00 C ATOM 308 CD2 LEU A 21 -2.750 -8.285 1.083 1.00 0.00 C ATOM 0 H LEU A 21 -0.854 -4.744 -1.132 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.576 -6.378 1.334 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.894 -7.138 -1.602 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.465 -8.260 -0.326 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.058 -6.680 -0.293 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -4.109 -8.761 -1.209 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.929 -8.078 -2.352 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.495 -9.494 -1.365 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.815 -8.466 1.229 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.212 -9.232 1.126 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.384 -7.623 1.868 1.00 0.00 H new ATOM 320 N TYR A 22 1.910 -6.848 0.673 1.00 0.00 N ATOM 321 CA TYR A 22 3.322 -6.970 0.332 1.00 0.00 C ATOM 322 C TYR A 22 3.806 -8.388 0.611 1.00 0.00 C ATOM 323 O TYR A 22 3.298 -9.050 1.518 1.00 0.00 O ATOM 324 CB TYR A 22 4.162 -5.924 1.078 1.00 0.00 C ATOM 325 CG TYR A 22 4.529 -6.230 2.519 1.00 0.00 C ATOM 326 CD1 TYR A 22 5.646 -7.040 2.797 1.00 0.00 C ATOM 327 CD2 TYR A 22 3.858 -5.585 3.575 1.00 0.00 C ATOM 328 CE1 TYR A 22 6.073 -7.240 4.119 1.00 0.00 C ATOM 329 CE2 TYR A 22 4.300 -5.759 4.901 1.00 0.00 C ATOM 330 CZ TYR A 22 5.395 -6.607 5.179 1.00 0.00 C ATOM 331 OH TYR A 22 5.820 -6.770 6.460 1.00 0.00 O ATOM 0 H TYR A 22 1.628 -7.395 1.486 1.00 0.00 H new ATOM 0 HA TYR A 22 3.445 -6.775 -0.733 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.085 -5.771 0.519 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.619 -4.979 1.061 1.00 0.00 H new ATOM 0 HD1 TYR A 22 6.180 -7.512 1.985 1.00 0.00 H new ATOM 0 HD2 TYR A 22 3.004 -4.957 3.368 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.920 -7.878 4.323 1.00 0.00 H new ATOM 0 HE2 TYR A 22 3.800 -5.243 5.707 1.00 0.00 H new ATOM 0 HH TYR A 22 5.239 -6.263 7.064 1.00 0.00 H new ATOM 341 N LYS A 23 4.808 -8.845 -0.147 1.00 0.00 N ATOM 342 CA LYS A 23 5.498 -10.100 0.105 1.00 0.00 C ATOM 343 C LYS A 23 6.742 -9.794 0.920 1.00 0.00 C ATOM 344 O LYS A 23 7.547 -8.954 0.514 1.00 0.00 O ATOM 345 CB LYS A 23 5.902 -10.828 -1.188 1.00 0.00 C ATOM 346 CG LYS A 23 5.847 -12.341 -0.913 1.00 0.00 C ATOM 347 CD LYS A 23 6.962 -13.163 -1.571 1.00 0.00 C ATOM 348 CE LYS A 23 6.453 -13.941 -2.781 1.00 0.00 C ATOM 349 NZ LYS A 23 7.548 -14.463 -3.612 1.00 0.00 N ATOM 0 H LYS A 23 5.162 -8.343 -0.961 1.00 0.00 H new ATOM 0 HA LYS A 23 4.817 -10.762 0.640 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.228 -10.563 -2.002 1.00 0.00 H new ATOM 0 HB3 LYS A 23 6.905 -10.532 -1.496 1.00 0.00 H new ATOM 0 HG2 LYS A 23 5.887 -12.500 0.165 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.885 -12.722 -1.256 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.770 -12.499 -1.879 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.380 -13.857 -0.842 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.831 -14.769 -2.442 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.819 -13.293 -3.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.152 -14.983 -4.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.128 -13.672 -3.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.140 -15.103 -3.045 1.00 0.00 H new ATOM 363 N ASP A 24 6.875 -10.412 2.079 1.00 0.00 N ATOM 364 CA ASP A 24 7.991 -10.215 2.995 1.00 0.00 C ATOM 365 C ASP A 24 9.245 -10.985 2.510 1.00 0.00 C ATOM 366 O ASP A 24 9.204 -11.641 1.458 1.00 0.00 O ATOM 367 CB ASP A 24 7.488 -10.548 4.415 1.00 0.00 C ATOM 368 CG ASP A 24 7.440 -12.029 4.784 1.00 0.00 C ATOM 369 OD1 ASP A 24 7.867 -12.883 3.976 1.00 0.00 O ATOM 370 OD2 ASP A 24 6.990 -12.302 5.919 1.00 0.00 O ATOM 0 H ASP A 24 6.191 -11.086 2.422 1.00 0.00 H new ATOM 0 HA ASP A 24 8.335 -9.181 3.021 1.00 0.00 H new ATOM 0 HB2 ASP A 24 8.128 -10.037 5.134 1.00 0.00 H new ATOM 0 HB3 ASP A 24 6.486 -10.134 4.529 1.00 0.00 H new ATOM 375 N PRO A 25 10.400 -10.880 3.198 1.00 0.00 N ATOM 376 CA PRO A 25 11.622 -11.589 2.818 1.00 0.00 C ATOM 377 C PRO A 25 11.686 -13.042 3.323 1.00 0.00 C ATOM 378 O PRO A 25 12.675 -13.728 3.030 1.00 0.00 O ATOM 379 CB PRO A 25 12.762 -10.735 3.376 1.00 0.00 C ATOM 380 CG PRO A 25 12.161 -10.129 4.636 1.00 0.00 C ATOM 381 CD PRO A 25 10.684 -9.959 4.293 1.00 0.00 C ATOM 0 HA PRO A 25 11.677 -11.702 1.735 1.00 0.00 H new ATOM 0 HB2 PRO A 25 13.643 -11.337 3.600 1.00 0.00 H new ATOM 0 HB3 PRO A 25 13.072 -9.966 2.668 1.00 0.00 H new ATOM 0 HG2 PRO A 25 12.298 -10.782 5.498 1.00 0.00 H new ATOM 0 HG3 PRO A 25 12.627 -9.175 4.882 1.00 0.00 H new ATOM 0 HD2 PRO A 25 10.058 -10.180 5.157 1.00 0.00 H new ATOM 0 HD3 PRO A 25 10.470 -8.931 4.000 1.00 0.00 H new ATOM 389 N GLN A 26 10.680 -13.531 4.051 1.00 0.00 N ATOM 390 CA GLN A 26 10.540 -14.945 4.398 1.00 0.00 C ATOM 391 C GLN A 26 9.898 -15.689 3.221 1.00 0.00 C ATOM 392 O GLN A 26 10.290 -16.817 2.903 1.00 0.00 O ATOM 393 CB GLN A 26 9.640 -15.044 5.642 1.00 0.00 C ATOM 394 CG GLN A 26 10.325 -14.576 6.930 1.00 0.00 C ATOM 395 CD GLN A 26 9.306 -14.153 7.979 1.00 0.00 C ATOM 396 OE1 GLN A 26 8.337 -14.866 8.229 1.00 0.00 O ATOM 397 NE2 GLN A 26 9.510 -13.035 8.653 1.00 0.00 N ATOM 0 H GLN A 26 9.930 -12.947 4.421 1.00 0.00 H new ATOM 0 HA GLN A 26 11.512 -15.392 4.608 1.00 0.00 H new ATOM 0 HB2 GLN A 26 8.742 -14.447 5.480 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.318 -16.078 5.766 1.00 0.00 H new ATOM 0 HG2 GLN A 26 10.945 -15.380 7.327 1.00 0.00 H new ATOM 0 HG3 GLN A 26 10.989 -13.741 6.708 1.00 0.00 H new ATOM 0 HE21 GLN A 26 10.317 -12.450 8.438 1.00 0.00 H new ATOM 0 HE22 GLN A 26 8.860 -12.757 9.388 1.00 0.00 H new ATOM 406 N GLY A 27 8.967 -15.032 2.526 1.00 0.00 N ATOM 407 CA GLY A 27 8.199 -15.590 1.429 1.00 0.00 C ATOM 408 C GLY A 27 6.701 -15.605 1.721 1.00 0.00 C ATOM 409 O GLY A 27 5.994 -16.386 1.089 1.00 0.00 O ATOM 0 H GLY A 27 8.724 -14.062 2.725 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.385 -15.009 0.525 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.539 -16.607 1.230 1.00 0.00 H new ATOM 413 N LEU A 28 6.203 -14.810 2.671 1.00 0.00 N ATOM 414 CA LEU A 28 4.798 -14.765 3.067 1.00 0.00 C ATOM 415 C LEU A 28 4.207 -13.437 2.590 1.00 0.00 C ATOM 416 O LEU A 28 4.884 -12.406 2.622 1.00 0.00 O ATOM 417 CB LEU A 28 4.678 -14.857 4.602 1.00 0.00 C ATOM 418 CG LEU A 28 4.969 -16.207 5.287 1.00 0.00 C ATOM 419 CD1 LEU A 28 4.146 -17.364 4.707 1.00 0.00 C ATOM 420 CD2 LEU A 28 6.451 -16.572 5.304 1.00 0.00 C ATOM 0 H LEU A 28 6.786 -14.161 3.200 1.00 0.00 H new ATOM 0 HA LEU A 28 4.261 -15.603 2.623 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.352 -14.116 5.031 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.665 -14.560 4.873 1.00 0.00 H new ATOM 0 HG LEU A 28 4.656 -16.057 6.320 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.396 -18.287 5.231 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.084 -17.153 4.831 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.373 -17.476 3.647 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.583 -17.533 5.801 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.821 -16.638 4.281 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.008 -15.806 5.843 1.00 0.00 H new ATOM 432 N VAL A 29 2.943 -13.437 2.167 1.00 0.00 N ATOM 433 CA VAL A 29 2.208 -12.203 1.907 1.00 0.00 C ATOM 434 C VAL A 29 1.650 -11.724 3.243 1.00 0.00 C ATOM 435 O VAL A 29 0.781 -12.376 3.825 1.00 0.00 O ATOM 436 CB VAL A 29 1.119 -12.404 0.839 1.00 0.00 C ATOM 437 CG1 VAL A 29 0.320 -11.110 0.613 1.00 0.00 C ATOM 438 CG2 VAL A 29 1.777 -12.804 -0.489 1.00 0.00 C ATOM 0 H VAL A 29 2.405 -14.286 1.996 1.00 0.00 H new ATOM 0 HA VAL A 29 2.866 -11.439 1.492 1.00 0.00 H new ATOM 0 HB VAL A 29 0.443 -13.184 1.188 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -0.443 -11.281 -0.147 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.158 -10.810 1.546 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.993 -10.320 0.280 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.008 -12.947 -1.248 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.460 -12.017 -0.809 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.332 -13.733 -0.355 1.00 0.00 H new ATOM 448 N GLN A 30 2.163 -10.604 3.745 1.00 0.00 N ATOM 449 CA GLN A 30 1.613 -9.969 4.936 1.00 0.00 C ATOM 450 C GLN A 30 0.494 -9.011 4.531 1.00 0.00 C ATOM 451 O GLN A 30 0.374 -8.630 3.359 1.00 0.00 O ATOM 452 CB GLN A 30 2.715 -9.239 5.724 1.00 0.00 C ATOM 453 CG GLN A 30 3.902 -10.143 6.120 1.00 0.00 C ATOM 454 CD GLN A 30 3.499 -11.384 6.925 1.00 0.00 C ATOM 455 OE1 GLN A 30 2.445 -11.430 7.552 1.00 0.00 O ATOM 456 NE2 GLN A 30 4.309 -12.428 6.925 1.00 0.00 N ATOM 0 H GLN A 30 2.963 -10.116 3.342 1.00 0.00 H new ATOM 0 HA GLN A 30 1.198 -10.734 5.592 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.087 -8.408 5.125 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.280 -8.811 6.627 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.420 -10.462 5.216 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.612 -9.558 6.705 1.00 0.00 H new ATOM 0 HE21 GLN A 30 5.186 -12.393 6.405 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.057 -13.269 7.445 1.00 0.00 H new ATOM 465 N GLY A 31 -0.288 -8.566 5.511 1.00 0.00 N ATOM 466 CA GLY A 31 -1.286 -7.536 5.319 1.00 0.00 C ATOM 467 C GLY A 31 -2.674 -8.123 5.093 1.00 0.00 C ATOM 468 O GLY A 31 -2.907 -9.303 5.385 1.00 0.00 O ATOM 0 H GLY A 31 -0.241 -8.918 6.467 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -1.306 -6.883 6.192 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -1.010 -6.918 4.465 1.00 0.00 H new ATOM 472 N PRO A 32 -3.605 -7.326 4.543 1.00 0.00 N ATOM 473 CA PRO A 32 -3.331 -6.026 3.950 1.00 0.00 C ATOM 474 C PRO A 32 -3.043 -4.944 4.985 1.00 0.00 C ATOM 475 O PRO A 32 -3.337 -5.088 6.168 1.00 0.00 O ATOM 476 CB PRO A 32 -4.560 -5.695 3.103 1.00 0.00 C ATOM 477 CG PRO A 32 -5.687 -6.446 3.805 1.00 0.00 C ATOM 478 CD PRO A 32 -5.000 -7.680 4.381 1.00 0.00 C ATOM 0 HA PRO A 32 -2.423 -6.063 3.348 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -4.750 -4.622 3.073 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -4.438 -6.026 2.072 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -6.144 -5.841 4.588 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -6.480 -6.718 3.109 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -5.443 -7.963 5.336 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -5.110 -8.534 3.713 1.00 0.00 H new ATOM 486 N PHE A 33 -2.485 -3.837 4.510 1.00 0.00 N ATOM 487 CA PHE A 33 -2.193 -2.653 5.285 1.00 0.00 C ATOM 488 C PHE A 33 -2.698 -1.442 4.512 1.00 0.00 C ATOM 489 O PHE A 33 -2.915 -1.491 3.297 1.00 0.00 O ATOM 490 CB PHE A 33 -0.690 -2.551 5.564 1.00 0.00 C ATOM 491 CG PHE A 33 -0.084 -3.762 6.233 1.00 0.00 C ATOM 492 CD1 PHE A 33 -0.309 -3.975 7.605 1.00 0.00 C ATOM 493 CD2 PHE A 33 0.686 -4.680 5.495 1.00 0.00 C ATOM 494 CE1 PHE A 33 0.213 -5.120 8.228 1.00 0.00 C ATOM 495 CE2 PHE A 33 1.216 -5.811 6.127 1.00 0.00 C ATOM 496 CZ PHE A 33 0.981 -6.034 7.492 1.00 0.00 C ATOM 0 H PHE A 33 -2.215 -3.743 3.531 1.00 0.00 H new ATOM 0 HA PHE A 33 -2.695 -2.701 6.252 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -0.171 -2.377 4.621 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -0.510 -1.679 6.192 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -0.881 -3.260 8.177 1.00 0.00 H new ATOM 0 HD2 PHE A 33 0.868 -4.512 4.444 1.00 0.00 H new ATOM 0 HE1 PHE A 33 0.023 -5.297 9.276 1.00 0.00 H new ATOM 0 HE2 PHE A 33 1.808 -6.515 5.561 1.00 0.00 H new ATOM 0 HZ PHE A 33 1.391 -6.908 7.975 1.00 0.00 H new ATOM 506 N SER A 34 -2.891 -0.346 5.231 1.00 0.00 N ATOM 507 CA SER A 34 -3.227 0.950 4.677 1.00 0.00 C ATOM 508 C SER A 34 -1.960 1.643 4.192 1.00 0.00 C ATOM 509 O SER A 34 -0.915 1.478 4.825 1.00 0.00 O ATOM 510 CB SER A 34 -3.952 1.742 5.773 1.00 0.00 C ATOM 511 OG SER A 34 -3.439 1.472 7.072 1.00 0.00 O ATOM 0 H SER A 34 -2.815 -0.338 6.248 1.00 0.00 H new ATOM 0 HA SER A 34 -3.884 0.865 3.812 1.00 0.00 H new ATOM 0 HB2 SER A 34 -3.863 2.808 5.565 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.015 1.500 5.748 1.00 0.00 H new ATOM 0 HG SER A 34 -3.931 2.001 7.734 1.00 0.00 H new ATOM 517 N LEU A 35 -2.040 2.488 3.153 1.00 0.00 N ATOM 518 CA LEU A 35 -0.868 3.254 2.715 1.00 0.00 C ATOM 519 C LEU A 35 -0.354 4.136 3.849 1.00 0.00 C ATOM 520 O LEU A 35 0.853 4.307 3.981 1.00 0.00 O ATOM 521 CB LEU A 35 -1.122 4.140 1.485 1.00 0.00 C ATOM 522 CG LEU A 35 -1.491 3.381 0.205 1.00 0.00 C ATOM 523 CD1 LEU A 35 -1.787 4.365 -0.928 1.00 0.00 C ATOM 524 CD2 LEU A 35 -0.357 2.441 -0.222 1.00 0.00 C ATOM 0 H LEU A 35 -2.888 2.655 2.611 1.00 0.00 H new ATOM 0 HA LEU A 35 -0.127 2.507 2.430 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -1.925 4.839 1.719 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -0.228 4.734 1.293 1.00 0.00 H new ATOM 0 HG LEU A 35 -2.381 2.787 0.413 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -2.048 3.813 -1.831 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -2.620 5.008 -0.643 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -0.905 4.976 -1.119 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -0.644 1.915 -1.132 1.00 0.00 H new ATOM 0 HD22 LEU A 35 0.546 3.022 -0.408 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -0.166 1.717 0.571 1.00 0.00 H new ATOM 536 N THR A 36 -1.242 4.643 4.704 1.00 0.00 N ATOM 537 CA THR A 36 -0.869 5.414 5.882 1.00 0.00 C ATOM 538 C THR A 36 -0.033 4.587 6.867 1.00 0.00 C ATOM 539 O THR A 36 0.786 5.161 7.584 1.00 0.00 O ATOM 540 CB THR A 36 -2.152 5.928 6.548 1.00 0.00 C ATOM 541 OG1 THR A 36 -2.927 6.637 5.599 1.00 0.00 O ATOM 542 CG2 THR A 36 -1.883 6.877 7.706 1.00 0.00 C ATOM 0 H THR A 36 -2.249 4.527 4.594 1.00 0.00 H new ATOM 0 HA THR A 36 -0.243 6.253 5.576 1.00 0.00 H new ATOM 0 HB THR A 36 -2.670 5.049 6.930 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.575 6.029 5.186 1.00 0.00 H new ATOM 0 HG21 THR A 36 -2.830 7.205 8.135 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.298 6.363 8.469 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.328 7.743 7.345 1.00 0.00 H new ATOM 550 N GLN A 37 -0.215 3.259 6.927 1.00 0.00 N ATOM 551 CA GLN A 37 0.617 2.422 7.784 1.00 0.00 C ATOM 552 C GLN A 37 1.953 2.156 7.085 1.00 0.00 C ATOM 553 O GLN A 37 3.009 2.426 7.655 1.00 0.00 O ATOM 554 CB GLN A 37 -0.087 1.122 8.229 1.00 0.00 C ATOM 555 CG GLN A 37 -0.999 1.379 9.440 1.00 0.00 C ATOM 556 CD GLN A 37 -1.413 0.112 10.195 1.00 0.00 C ATOM 557 OE1 GLN A 37 -0.612 -0.775 10.489 1.00 0.00 O ATOM 558 NE2 GLN A 37 -2.666 0.024 10.591 1.00 0.00 N ATOM 0 H GLN A 37 -0.924 2.753 6.396 1.00 0.00 H new ATOM 0 HA GLN A 37 0.806 2.964 8.711 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -0.676 0.722 7.404 1.00 0.00 H new ATOM 0 HB3 GLN A 37 0.659 0.369 8.483 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.487 2.049 10.131 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -1.897 1.896 9.101 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -3.331 0.759 10.348 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -2.972 -0.779 11.141 1.00 0.00 H new ATOM 567 N LEU A 38 1.912 1.704 5.831 1.00 0.00 N ATOM 568 CA LEU A 38 3.098 1.363 5.048 1.00 0.00 C ATOM 569 C LEU A 38 4.041 2.563 4.963 1.00 0.00 C ATOM 570 O LEU A 38 5.243 2.403 5.141 1.00 0.00 O ATOM 571 CB LEU A 38 2.667 0.924 3.634 1.00 0.00 C ATOM 572 CG LEU A 38 1.857 -0.386 3.563 1.00 0.00 C ATOM 573 CD1 LEU A 38 1.092 -0.477 2.240 1.00 0.00 C ATOM 574 CD2 LEU A 38 2.753 -1.617 3.715 1.00 0.00 C ATOM 0 H LEU A 38 1.039 1.563 5.323 1.00 0.00 H new ATOM 0 HA LEU A 38 3.627 0.544 5.536 1.00 0.00 H new ATOM 0 HB2 LEU A 38 2.073 1.723 3.190 1.00 0.00 H new ATOM 0 HB3 LEU A 38 3.560 0.812 3.019 1.00 0.00 H new ATOM 0 HG LEU A 38 1.151 -0.369 4.393 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.527 -1.409 2.210 1.00 0.00 H new ATOM 0 HD12 LEU A 38 0.406 0.366 2.157 1.00 0.00 H new ATOM 0 HD13 LEU A 38 1.797 -0.454 1.409 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.144 -2.519 3.659 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.493 -1.629 2.915 1.00 0.00 H new ATOM 0 HD23 LEU A 38 3.261 -1.581 4.679 1.00 0.00 H new ATOM 586 N LYS A 39 3.505 3.765 4.734 1.00 0.00 N ATOM 587 CA LYS A 39 4.272 5.005 4.712 1.00 0.00 C ATOM 588 C LYS A 39 5.010 5.215 6.027 1.00 0.00 C ATOM 589 O LYS A 39 6.219 5.423 6.009 1.00 0.00 O ATOM 590 CB LYS A 39 3.383 6.190 4.370 1.00 0.00 C ATOM 591 CG LYS A 39 4.258 7.446 4.289 1.00 0.00 C ATOM 592 CD LYS A 39 3.584 8.471 3.383 1.00 0.00 C ATOM 593 CE LYS A 39 4.030 9.897 3.717 1.00 0.00 C ATOM 594 NZ LYS A 39 3.543 10.342 5.038 1.00 0.00 N ATOM 0 H LYS A 39 2.510 3.902 4.556 1.00 0.00 H new ATOM 0 HA LYS A 39 5.024 4.925 3.927 1.00 0.00 H new ATOM 0 HB2 LYS A 39 2.874 6.021 3.421 1.00 0.00 H new ATOM 0 HB3 LYS A 39 2.610 6.315 5.128 1.00 0.00 H new ATOM 0 HG2 LYS A 39 4.406 7.865 5.284 1.00 0.00 H new ATOM 0 HG3 LYS A 39 5.244 7.192 3.900 1.00 0.00 H new ATOM 0 HD2 LYS A 39 3.821 8.249 2.342 1.00 0.00 H new ATOM 0 HD3 LYS A 39 2.502 8.394 3.487 1.00 0.00 H new ATOM 0 HE2 LYS A 39 5.119 9.949 3.697 1.00 0.00 H new ATOM 0 HE3 LYS A 39 3.665 10.579 2.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 3.565 11.381 5.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 2.568 10.010 5.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 4.153 9.949 5.783 1.00 0.00 H new ATOM 608 N ALA A 40 4.286 5.189 7.146 1.00 0.00 N ATOM 609 CA ALA A 40 4.858 5.534 8.434 1.00 0.00 C ATOM 610 C ALA A 40 5.946 4.529 8.854 1.00 0.00 C ATOM 611 O ALA A 40 6.952 4.923 9.445 1.00 0.00 O ATOM 612 CB ALA A 40 3.726 5.635 9.464 1.00 0.00 C ATOM 0 H ALA A 40 3.300 4.931 7.179 1.00 0.00 H new ATOM 0 HA ALA A 40 5.357 6.501 8.368 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.142 5.894 10.438 1.00 0.00 H new ATOM 0 HB2 ALA A 40 3.020 6.406 9.154 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.210 4.677 9.533 1.00 0.00 H new ATOM 618 N TRP A 41 5.793 3.245 8.518 1.00 0.00 N ATOM 619 CA TRP A 41 6.831 2.240 8.675 1.00 0.00 C ATOM 620 C TRP A 41 8.018 2.558 7.761 1.00 0.00 C ATOM 621 O TRP A 41 9.157 2.492 8.218 1.00 0.00 O ATOM 622 CB TRP A 41 6.224 0.851 8.401 1.00 0.00 C ATOM 623 CG TRP A 41 5.379 0.246 9.486 1.00 0.00 C ATOM 624 CD1 TRP A 41 5.249 0.684 10.761 1.00 0.00 C ATOM 625 CD2 TRP A 41 4.563 -0.959 9.405 1.00 0.00 C ATOM 626 NE1 TRP A 41 4.333 -0.104 11.430 1.00 0.00 N ATOM 627 CE2 TRP A 41 3.809 -1.074 10.605 1.00 0.00 C ATOM 628 CE3 TRP A 41 4.366 -1.951 8.424 1.00 0.00 C ATOM 629 CZ2 TRP A 41 2.779 -2.013 10.746 1.00 0.00 C ATOM 630 CZ3 TRP A 41 3.372 -2.936 8.574 1.00 0.00 C ATOM 631 CH2 TRP A 41 2.534 -2.918 9.700 1.00 0.00 C ATOM 0 H TRP A 41 4.928 2.876 8.123 1.00 0.00 H new ATOM 0 HA TRP A 41 7.216 2.243 9.695 1.00 0.00 H new ATOM 0 HB2 TRP A 41 5.617 0.919 7.498 1.00 0.00 H new ATOM 0 HB3 TRP A 41 7.040 0.162 8.185 1.00 0.00 H new ATOM 0 HD1 TRP A 41 5.780 1.521 11.189 1.00 0.00 H new ATOM 0 HE1 TRP A 41 4.077 0.017 12.410 1.00 0.00 H new ATOM 0 HE3 TRP A 41 4.989 -1.956 7.542 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 2.182 -2.041 11.646 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 3.254 -3.704 7.824 1.00 0.00 H new ATOM 0 HH2 TRP A 41 1.700 -3.601 9.762 1.00 0.00 H new ATOM 642 N SER A 42 7.767 2.928 6.500 1.00 0.00 N ATOM 643 CA SER A 42 8.809 3.207 5.522 1.00 0.00 C ATOM 644 C SER A 42 9.645 4.409 5.963 1.00 0.00 C ATOM 645 O SER A 42 10.855 4.403 5.728 1.00 0.00 O ATOM 646 CB SER A 42 8.171 3.408 4.136 1.00 0.00 C ATOM 647 OG SER A 42 9.107 3.302 3.075 1.00 0.00 O ATOM 0 H SER A 42 6.822 3.042 6.132 1.00 0.00 H new ATOM 0 HA SER A 42 9.491 2.360 5.452 1.00 0.00 H new ATOM 0 HB2 SER A 42 7.383 2.668 3.994 1.00 0.00 H new ATOM 0 HB3 SER A 42 7.697 4.389 4.099 1.00 0.00 H new ATOM 0 HG SER A 42 8.648 3.436 2.219 1.00 0.00 H new ATOM 653 N ASP A 43 9.044 5.434 6.578 1.00 0.00 N ATOM 654 CA ASP A 43 9.783 6.561 7.147 1.00 0.00 C ATOM 655 C ASP A 43 10.754 6.049 8.206 1.00 0.00 C ATOM 656 O ASP A 43 11.953 6.302 8.094 1.00 0.00 O ATOM 657 CB ASP A 43 8.850 7.618 7.742 1.00 0.00 C ATOM 658 CG ASP A 43 9.689 8.726 8.386 1.00 0.00 C ATOM 659 OD1 ASP A 43 10.169 9.619 7.648 1.00 0.00 O ATOM 660 OD2 ASP A 43 9.902 8.695 9.618 1.00 0.00 O ATOM 0 H ASP A 43 8.033 5.503 6.694 1.00 0.00 H new ATOM 0 HA ASP A 43 10.338 7.043 6.342 1.00 0.00 H new ATOM 0 HB2 ASP A 43 8.211 8.035 6.964 1.00 0.00 H new ATOM 0 HB3 ASP A 43 8.194 7.164 8.485 1.00 0.00 H new ATOM 665 N ALA A 44 10.252 5.236 9.144 1.00 0.00 N ATOM 666 CA ALA A 44 11.013 4.530 10.172 1.00 0.00 C ATOM 667 C ALA A 44 11.894 3.389 9.619 1.00 0.00 C ATOM 668 O ALA A 44 12.389 2.564 10.390 1.00 0.00 O ATOM 669 CB ALA A 44 10.038 4.018 11.242 1.00 0.00 C ATOM 0 H ALA A 44 9.252 5.046 9.206 1.00 0.00 H new ATOM 0 HA ALA A 44 11.716 5.238 10.611 1.00 0.00 H new ATOM 0 HB1 ALA A 44 10.593 3.488 12.016 1.00 0.00 H new ATOM 0 HB2 ALA A 44 9.510 4.862 11.687 1.00 0.00 H new ATOM 0 HB3 ALA A 44 9.318 3.340 10.784 1.00 0.00 H new ATOM 675 N GLU A 45 12.099 3.328 8.302 1.00 0.00 N ATOM 676 CA GLU A 45 13.065 2.501 7.582 1.00 0.00 C ATOM 677 C GLU A 45 12.755 1.003 7.576 1.00 0.00 C ATOM 678 O GLU A 45 13.529 0.238 7.002 1.00 0.00 O ATOM 679 CB GLU A 45 14.510 2.803 8.032 1.00 0.00 C ATOM 680 CG GLU A 45 14.900 4.222 7.618 1.00 0.00 C ATOM 681 CD GLU A 45 16.277 4.640 8.108 1.00 0.00 C ATOM 682 OE1 GLU A 45 17.261 3.940 7.787 1.00 0.00 O ATOM 683 OE2 GLU A 45 16.386 5.735 8.710 1.00 0.00 O ATOM 0 H GLU A 45 11.550 3.902 7.662 1.00 0.00 H new ATOM 0 HA GLU A 45 12.968 2.793 6.536 1.00 0.00 H new ATOM 0 HB2 GLU A 45 14.593 2.695 9.113 1.00 0.00 H new ATOM 0 HB3 GLU A 45 15.197 2.083 7.586 1.00 0.00 H new ATOM 0 HG2 GLU A 45 14.872 4.295 6.531 1.00 0.00 H new ATOM 0 HG3 GLU A 45 14.158 4.921 8.004 1.00 0.00 H new ATOM 690 N TYR A 46 11.614 0.569 8.117 1.00 0.00 N ATOM 691 CA TYR A 46 11.256 -0.837 8.321 1.00 0.00 C ATOM 692 C TYR A 46 11.078 -1.678 7.036 1.00 0.00 C ATOM 693 O TYR A 46 10.589 -2.803 7.122 1.00 0.00 O ATOM 694 CB TYR A 46 10.004 -0.899 9.227 1.00 0.00 C ATOM 695 CG TYR A 46 10.254 -0.680 10.707 1.00 0.00 C ATOM 696 CD1 TYR A 46 11.234 -1.432 11.386 1.00 0.00 C ATOM 697 CD2 TYR A 46 9.446 0.226 11.422 1.00 0.00 C ATOM 698 CE1 TYR A 46 11.412 -1.273 12.770 1.00 0.00 C ATOM 699 CE2 TYR A 46 9.623 0.391 12.807 1.00 0.00 C ATOM 700 CZ TYR A 46 10.608 -0.358 13.486 1.00 0.00 C ATOM 701 OH TYR A 46 10.791 -0.176 14.823 1.00 0.00 O ATOM 0 H TYR A 46 10.888 1.210 8.437 1.00 0.00 H new ATOM 0 HA TYR A 46 12.111 -1.309 8.805 1.00 0.00 H new ATOM 0 HB2 TYR A 46 9.291 -0.150 8.883 1.00 0.00 H new ATOM 0 HB3 TYR A 46 9.531 -1.873 9.097 1.00 0.00 H new ATOM 0 HD1 TYR A 46 11.849 -2.132 10.841 1.00 0.00 H new ATOM 0 HD2 TYR A 46 8.688 0.796 10.905 1.00 0.00 H new ATOM 0 HE1 TYR A 46 12.164 -1.850 13.287 1.00 0.00 H new ATOM 0 HE2 TYR A 46 9.006 1.090 13.351 1.00 0.00 H new ATOM 0 HH TYR A 46 10.152 0.490 15.153 1.00 0.00 H new ATOM 711 N PHE A 47 11.423 -1.178 5.844 1.00 0.00 N ATOM 712 CA PHE A 47 11.337 -1.885 4.567 1.00 0.00 C ATOM 713 C PHE A 47 12.680 -1.856 3.836 1.00 0.00 C ATOM 714 O PHE A 47 13.671 -1.301 4.317 1.00 0.00 O ATOM 715 CB PHE A 47 10.214 -1.301 3.692 1.00 0.00 C ATOM 716 CG PHE A 47 8.781 -1.519 4.142 1.00 0.00 C ATOM 717 CD1 PHE A 47 8.387 -2.629 4.920 1.00 0.00 C ATOM 718 CD2 PHE A 47 7.830 -0.535 3.822 1.00 0.00 C ATOM 719 CE1 PHE A 47 7.068 -2.733 5.389 1.00 0.00 C ATOM 720 CE2 PHE A 47 6.507 -0.647 4.276 1.00 0.00 C ATOM 721 CZ PHE A 47 6.129 -1.747 5.058 1.00 0.00 C ATOM 0 H PHE A 47 11.785 -0.230 5.742 1.00 0.00 H new ATOM 0 HA PHE A 47 11.092 -2.927 4.772 1.00 0.00 H new ATOM 0 HB2 PHE A 47 10.379 -0.227 3.608 1.00 0.00 H new ATOM 0 HB3 PHE A 47 10.318 -1.719 2.691 1.00 0.00 H new ATOM 0 HD1 PHE A 47 9.104 -3.402 5.156 1.00 0.00 H new ATOM 0 HD2 PHE A 47 8.120 0.315 3.222 1.00 0.00 H new ATOM 0 HE1 PHE A 47 6.777 -3.572 6.004 1.00 0.00 H new ATOM 0 HE2 PHE A 47 5.782 0.112 4.023 1.00 0.00 H new ATOM 0 HZ PHE A 47 5.111 -1.835 5.407 1.00 0.00 H new ATOM 731 N THR A 48 12.719 -2.493 2.668 1.00 0.00 N ATOM 732 CA THR A 48 13.919 -2.789 1.913 1.00 0.00 C ATOM 733 C THR A 48 14.082 -1.793 0.751 1.00 0.00 C ATOM 734 O THR A 48 13.155 -1.044 0.430 1.00 0.00 O ATOM 735 CB THR A 48 13.821 -4.267 1.507 1.00 0.00 C ATOM 736 OG1 THR A 48 12.663 -4.536 0.742 1.00 0.00 O ATOM 737 CG2 THR A 48 13.787 -5.169 2.752 1.00 0.00 C ATOM 0 H THR A 48 11.873 -2.829 2.207 1.00 0.00 H new ATOM 0 HA THR A 48 14.833 -2.660 2.492 1.00 0.00 H new ATOM 0 HB THR A 48 14.703 -4.477 0.902 1.00 0.00 H new ATOM 0 HG1 THR A 48 12.642 -5.486 0.504 1.00 0.00 H new ATOM 0 HG21 THR A 48 13.717 -6.212 2.444 1.00 0.00 H new ATOM 0 HG22 THR A 48 14.698 -5.022 3.333 1.00 0.00 H new ATOM 0 HG23 THR A 48 12.922 -4.913 3.363 1.00 0.00 H new ATOM 745 N LYS A 49 15.252 -1.751 0.102 1.00 0.00 N ATOM 746 CA LYS A 49 15.547 -0.798 -0.978 1.00 0.00 C ATOM 747 C LYS A 49 14.650 -1.007 -2.197 1.00 0.00 C ATOM 748 O LYS A 49 14.462 -0.081 -2.982 1.00 0.00 O ATOM 749 CB LYS A 49 17.015 -0.920 -1.425 1.00 0.00 C ATOM 750 CG LYS A 49 18.060 -0.431 -0.411 1.00 0.00 C ATOM 751 CD LYS A 49 18.194 1.096 -0.312 1.00 0.00 C ATOM 752 CE LYS A 49 17.492 1.651 0.931 1.00 0.00 C ATOM 753 NZ LYS A 49 17.762 3.090 1.114 1.00 0.00 N ATOM 0 H LYS A 49 16.026 -2.381 0.312 1.00 0.00 H new ATOM 0 HA LYS A 49 15.356 0.195 -0.572 1.00 0.00 H new ATOM 0 HB2 LYS A 49 17.220 -1.965 -1.656 1.00 0.00 H new ATOM 0 HB3 LYS A 49 17.142 -0.358 -2.350 1.00 0.00 H new ATOM 0 HG2 LYS A 49 17.803 -0.824 0.573 1.00 0.00 H new ATOM 0 HG3 LYS A 49 19.030 -0.850 -0.679 1.00 0.00 H new ATOM 0 HD2 LYS A 49 19.249 1.367 -0.284 1.00 0.00 H new ATOM 0 HD3 LYS A 49 17.770 1.556 -1.204 1.00 0.00 H new ATOM 0 HE2 LYS A 49 16.417 1.491 0.844 1.00 0.00 H new ATOM 0 HE3 LYS A 49 17.826 1.103 1.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 17.270 3.430 1.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 18.785 3.240 1.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 17.421 3.616 0.284 1.00 0.00 H new ATOM 767 N GLN A 50 14.112 -2.209 -2.400 1.00 0.00 N ATOM 768 CA GLN A 50 13.231 -2.537 -3.515 1.00 0.00 C ATOM 769 C GLN A 50 12.000 -3.219 -2.924 1.00 0.00 C ATOM 770 O GLN A 50 11.685 -4.360 -3.253 1.00 0.00 O ATOM 771 CB GLN A 50 13.991 -3.374 -4.566 1.00 0.00 C ATOM 772 CG GLN A 50 14.988 -2.521 -5.376 1.00 0.00 C ATOM 773 CD GLN A 50 15.972 -3.355 -6.196 1.00 0.00 C ATOM 774 OE1 GLN A 50 15.717 -4.487 -6.595 1.00 0.00 O ATOM 775 NE2 GLN A 50 17.156 -2.839 -6.473 1.00 0.00 N ATOM 0 H GLN A 50 14.282 -2.999 -1.778 1.00 0.00 H new ATOM 0 HA GLN A 50 12.896 -1.654 -4.059 1.00 0.00 H new ATOM 0 HB2 GLN A 50 14.527 -4.181 -4.067 1.00 0.00 H new ATOM 0 HB3 GLN A 50 13.276 -3.838 -5.245 1.00 0.00 H new ATOM 0 HG2 GLN A 50 14.433 -1.864 -6.046 1.00 0.00 H new ATOM 0 HG3 GLN A 50 15.546 -1.881 -4.693 1.00 0.00 H new ATOM 0 HE21 GLN A 50 17.391 -1.900 -6.152 1.00 0.00 H new ATOM 0 HE22 GLN A 50 17.835 -3.380 -7.008 1.00 0.00 H new ATOM 784 N PHE A 51 11.313 -2.523 -2.020 1.00 0.00 N ATOM 785 CA PHE A 51 10.056 -2.960 -1.443 1.00 0.00 C ATOM 786 C PHE A 51 8.931 -2.606 -2.409 1.00 0.00 C ATOM 787 O PHE A 51 8.707 -1.418 -2.676 1.00 0.00 O ATOM 788 CB PHE A 51 9.836 -2.232 -0.116 1.00 0.00 C ATOM 789 CG PHE A 51 8.798 -2.901 0.748 1.00 0.00 C ATOM 790 CD1 PHE A 51 9.156 -3.991 1.563 1.00 0.00 C ATOM 791 CD2 PHE A 51 7.477 -2.422 0.750 1.00 0.00 C ATOM 792 CE1 PHE A 51 8.205 -4.560 2.421 1.00 0.00 C ATOM 793 CE2 PHE A 51 6.528 -2.986 1.615 1.00 0.00 C ATOM 794 CZ PHE A 51 6.905 -4.033 2.466 1.00 0.00 C ATOM 0 H PHE A 51 11.627 -1.620 -1.664 1.00 0.00 H new ATOM 0 HA PHE A 51 10.072 -4.036 -1.268 1.00 0.00 H new ATOM 0 HB2 PHE A 51 10.779 -2.183 0.428 1.00 0.00 H new ATOM 0 HB3 PHE A 51 9.530 -1.205 -0.316 1.00 0.00 H new ATOM 0 HD1 PHE A 51 10.160 -4.388 1.527 1.00 0.00 H new ATOM 0 HD2 PHE A 51 7.193 -1.620 0.085 1.00 0.00 H new ATOM 0 HE1 PHE A 51 8.471 -5.400 3.045 1.00 0.00 H new ATOM 0 HE2 PHE A 51 5.514 -2.616 1.625 1.00 0.00 H new ATOM 0 HZ PHE A 51 6.188 -4.439 3.164 1.00 0.00 H new ATOM 804 N ARG A 52 8.232 -3.587 -2.977 1.00 0.00 N ATOM 805 CA ARG A 52 7.019 -3.323 -3.723 1.00 0.00 C ATOM 806 C ARG A 52 5.776 -3.552 -2.865 1.00 0.00 C ATOM 807 O ARG A 52 5.855 -4.157 -1.793 1.00 0.00 O ATOM 808 CB ARG A 52 7.001 -4.203 -4.971 1.00 0.00 C ATOM 809 CG ARG A 52 8.092 -3.860 -5.986 1.00 0.00 C ATOM 810 CD ARG A 52 9.500 -4.393 -5.704 1.00 0.00 C ATOM 811 NE ARG A 52 10.382 -4.263 -6.880 1.00 0.00 N ATOM 812 CZ ARG A 52 10.491 -5.130 -7.896 1.00 0.00 C ATOM 813 NH1 ARG A 52 9.721 -6.205 -7.993 1.00 0.00 N ATOM 814 NH2 ARG A 52 11.412 -4.942 -8.826 1.00 0.00 N ATOM 0 H ARG A 52 8.492 -4.572 -2.930 1.00 0.00 H new ATOM 0 HA ARG A 52 7.005 -2.275 -4.022 1.00 0.00 H new ATOM 0 HB2 ARG A 52 7.112 -5.245 -4.671 1.00 0.00 H new ATOM 0 HB3 ARG A 52 6.028 -4.113 -5.454 1.00 0.00 H new ATOM 0 HG2 ARG A 52 7.777 -4.234 -6.960 1.00 0.00 H new ATOM 0 HG3 ARG A 52 8.151 -2.774 -6.065 1.00 0.00 H new ATOM 0 HD2 ARG A 52 9.932 -3.850 -4.864 1.00 0.00 H new ATOM 0 HD3 ARG A 52 9.440 -5.441 -5.409 1.00 0.00 H new ATOM 0 HE ARG A 52 10.968 -3.429 -6.924 1.00 0.00 H new ATOM 0 HH11 ARG A 52 9.017 -6.394 -7.280 1.00 0.00 H new ATOM 0 HH12 ARG A 52 9.833 -6.843 -8.781 1.00 0.00 H new ATOM 0 HH21 ARG A 52 12.038 -4.138 -8.769 1.00 0.00 H new ATOM 0 HH22 ARG A 52 11.497 -5.601 -9.600 1.00 0.00 H new ATOM 828 N VAL A 53 4.631 -3.102 -3.363 1.00 0.00 N ATOM 829 CA VAL A 53 3.299 -3.385 -2.848 1.00 0.00 C ATOM 830 C VAL A 53 2.369 -3.572 -4.042 1.00 0.00 C ATOM 831 O VAL A 53 2.651 -3.053 -5.124 1.00 0.00 O ATOM 832 CB VAL A 53 2.806 -2.244 -1.929 1.00 0.00 C ATOM 833 CG1 VAL A 53 3.563 -2.239 -0.597 1.00 0.00 C ATOM 834 CG2 VAL A 53 2.914 -0.846 -2.562 1.00 0.00 C ATOM 0 H VAL A 53 4.607 -2.496 -4.183 1.00 0.00 H new ATOM 0 HA VAL A 53 3.314 -4.291 -2.242 1.00 0.00 H new ATOM 0 HB VAL A 53 1.749 -2.452 -1.765 1.00 0.00 H new ATOM 0 HG11 VAL A 53 3.194 -1.426 0.028 1.00 0.00 H new ATOM 0 HG12 VAL A 53 3.406 -3.189 -0.086 1.00 0.00 H new ATOM 0 HG13 VAL A 53 4.628 -2.099 -0.784 1.00 0.00 H new ATOM 0 HG21 VAL A 53 2.549 -0.098 -1.857 1.00 0.00 H new ATOM 0 HG22 VAL A 53 3.955 -0.637 -2.807 1.00 0.00 H new ATOM 0 HG23 VAL A 53 2.314 -0.811 -3.471 1.00 0.00 H new ATOM 844 N TRP A 54 1.257 -4.277 -3.849 1.00 0.00 N ATOM 845 CA TRP A 54 0.185 -4.379 -4.833 1.00 0.00 C ATOM 846 C TRP A 54 -1.146 -4.238 -4.109 1.00 0.00 C ATOM 847 O TRP A 54 -1.194 -4.339 -2.882 1.00 0.00 O ATOM 848 CB TRP A 54 0.289 -5.697 -5.612 1.00 0.00 C ATOM 849 CG TRP A 54 0.166 -6.971 -4.839 1.00 0.00 C ATOM 850 CD1 TRP A 54 -0.919 -7.770 -4.837 1.00 0.00 C ATOM 851 CD2 TRP A 54 1.160 -7.649 -4.013 1.00 0.00 C ATOM 852 NE1 TRP A 54 -0.672 -8.889 -4.075 1.00 0.00 N ATOM 853 CE2 TRP A 54 0.583 -8.849 -3.501 1.00 0.00 C ATOM 854 CE3 TRP A 54 2.502 -7.386 -3.667 1.00 0.00 C ATOM 855 CZ2 TRP A 54 1.290 -9.702 -2.637 1.00 0.00 C ATOM 856 CZ3 TRP A 54 3.236 -8.268 -2.859 1.00 0.00 C ATOM 857 CH2 TRP A 54 2.619 -9.409 -2.315 1.00 0.00 C ATOM 0 H TRP A 54 1.074 -4.800 -2.993 1.00 0.00 H new ATOM 0 HA TRP A 54 0.268 -3.580 -5.570 1.00 0.00 H new ATOM 0 HB2 TRP A 54 -0.484 -5.695 -6.380 1.00 0.00 H new ATOM 0 HB3 TRP A 54 1.250 -5.708 -6.127 1.00 0.00 H new ATOM 0 HD1 TRP A 54 -1.844 -7.563 -5.356 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -1.335 -9.654 -3.950 1.00 0.00 H new ATOM 0 HE3 TRP A 54 2.975 -6.486 -4.032 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.811 -10.578 -2.225 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 4.278 -8.070 -2.654 1.00 0.00 H new ATOM 0 HH2 TRP A 54 3.170 -10.057 -1.650 1.00 0.00 H new ATOM 868 N MET A 55 -2.222 -3.987 -4.847 1.00 0.00 N ATOM 869 CA MET A 55 -3.541 -3.825 -4.255 1.00 0.00 C ATOM 870 C MET A 55 -4.140 -5.188 -3.904 1.00 0.00 C ATOM 871 O MET A 55 -3.741 -6.223 -4.447 1.00 0.00 O ATOM 872 CB MET A 55 -4.445 -3.058 -5.223 1.00 0.00 C ATOM 873 CG MET A 55 -4.021 -1.609 -5.454 1.00 0.00 C ATOM 874 SD MET A 55 -4.859 -0.869 -6.885 1.00 0.00 S ATOM 875 CE MET A 55 -3.590 0.331 -7.353 1.00 0.00 C ATOM 0 H MET A 55 -2.204 -3.891 -5.862 1.00 0.00 H new ATOM 0 HA MET A 55 -3.455 -3.253 -3.331 1.00 0.00 H new ATOM 0 HB2 MET A 55 -4.459 -3.579 -6.181 1.00 0.00 H new ATOM 0 HB3 MET A 55 -5.465 -3.070 -4.839 1.00 0.00 H new ATOM 0 HG2 MET A 55 -4.241 -1.021 -4.563 1.00 0.00 H new ATOM 0 HG3 MET A 55 -2.942 -1.568 -5.605 1.00 0.00 H new ATOM 0 HE1 MET A 55 -3.740 0.634 -8.389 1.00 0.00 H new ATOM 0 HE2 MET A 55 -3.660 1.205 -6.706 1.00 0.00 H new ATOM 0 HE3 MET A 55 -2.604 -0.122 -7.247 1.00 0.00 H new ATOM 885 N THR A 56 -5.128 -5.198 -3.013 1.00 0.00 N ATOM 886 CA THR A 56 -5.869 -6.392 -2.656 1.00 0.00 C ATOM 887 C THR A 56 -6.584 -6.943 -3.897 1.00 0.00 C ATOM 888 O THR A 56 -7.002 -6.185 -4.778 1.00 0.00 O ATOM 889 CB THR A 56 -6.818 -6.059 -1.497 1.00 0.00 C ATOM 890 OG1 THR A 56 -7.625 -4.933 -1.798 1.00 0.00 O ATOM 891 CG2 THR A 56 -6.065 -5.793 -0.194 1.00 0.00 C ATOM 0 H THR A 56 -5.436 -4.363 -2.515 1.00 0.00 H new ATOM 0 HA THR A 56 -5.204 -7.183 -2.308 1.00 0.00 H new ATOM 0 HB THR A 56 -7.451 -6.936 -1.363 1.00 0.00 H new ATOM 0 HG1 THR A 56 -8.220 -4.746 -1.042 1.00 0.00 H new ATOM 0 HG21 THR A 56 -6.778 -5.562 0.597 1.00 0.00 H new ATOM 0 HG22 THR A 56 -5.491 -6.678 0.082 1.00 0.00 H new ATOM 0 HG23 THR A 56 -5.388 -4.950 -0.331 1.00 0.00 H new ATOM 899 N GLY A 57 -6.681 -8.270 -4.008 1.00 0.00 N ATOM 900 CA GLY A 57 -7.321 -8.948 -5.125 1.00 0.00 C ATOM 901 C GLY A 57 -6.479 -8.972 -6.402 1.00 0.00 C ATOM 902 O GLY A 57 -6.853 -9.693 -7.338 1.00 0.00 O ATOM 0 H GLY A 57 -6.308 -8.911 -3.308 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -7.549 -9.973 -4.833 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -8.271 -8.459 -5.338 1.00 0.00 H new ATOM 906 N GLU A 58 -5.367 -8.233 -6.465 1.00 0.00 N ATOM 907 CA GLU A 58 -4.543 -8.148 -7.662 1.00 0.00 C ATOM 908 C GLU A 58 -3.468 -9.224 -7.679 1.00 0.00 C ATOM 909 O GLU A 58 -3.299 -10.002 -6.735 1.00 0.00 O ATOM 910 CB GLU A 58 -3.894 -6.760 -7.809 1.00 0.00 C ATOM 911 CG GLU A 58 -4.869 -5.596 -7.753 1.00 0.00 C ATOM 912 CD GLU A 58 -6.062 -5.643 -8.696 1.00 0.00 C ATOM 913 OE1 GLU A 58 -6.111 -6.463 -9.644 1.00 0.00 O ATOM 914 OE2 GLU A 58 -6.939 -4.770 -8.542 1.00 0.00 O ATOM 0 H GLU A 58 -5.017 -7.678 -5.684 1.00 0.00 H new ATOM 0 HA GLU A 58 -5.209 -8.309 -8.510 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -3.153 -6.634 -7.019 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -3.358 -6.723 -8.758 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -5.247 -5.521 -6.733 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -4.314 -4.680 -7.956 1.00 0.00 H new ATOM 921 N SER A 59 -2.740 -9.235 -8.786 1.00 0.00 N ATOM 922 CA SER A 59 -1.600 -10.063 -9.072 1.00 0.00 C ATOM 923 C SER A 59 -0.371 -9.479 -8.386 1.00 0.00 C ATOM 924 O SER A 59 -0.028 -8.310 -8.575 1.00 0.00 O ATOM 925 CB SER A 59 -1.406 -10.086 -10.598 1.00 0.00 C ATOM 926 OG SER A 59 -1.940 -8.941 -11.251 1.00 0.00 O ATOM 0 H SER A 59 -2.957 -8.611 -9.563 1.00 0.00 H new ATOM 0 HA SER A 59 -1.750 -11.078 -8.704 1.00 0.00 H new ATOM 0 HB2 SER A 59 -0.342 -10.159 -10.821 1.00 0.00 H new ATOM 0 HB3 SER A 59 -1.879 -10.980 -11.004 1.00 0.00 H new ATOM 0 HG SER A 59 -1.785 -9.013 -12.216 1.00 0.00 H new ATOM 932 N MET A 60 0.337 -10.319 -7.632 1.00 0.00 N ATOM 933 CA MET A 60 1.594 -9.948 -7.001 1.00 0.00 C ATOM 934 C MET A 60 2.594 -9.459 -8.047 1.00 0.00 C ATOM 935 O MET A 60 3.324 -8.496 -7.813 1.00 0.00 O ATOM 936 CB MET A 60 2.159 -11.165 -6.266 1.00 0.00 C ATOM 937 CG MET A 60 3.425 -10.800 -5.488 1.00 0.00 C ATOM 938 SD MET A 60 4.435 -12.226 -5.030 1.00 0.00 S ATOM 939 CE MET A 60 3.307 -13.013 -3.844 1.00 0.00 C ATOM 0 H MET A 60 0.050 -11.279 -7.443 1.00 0.00 H new ATOM 0 HA MET A 60 1.417 -9.138 -6.293 1.00 0.00 H new ATOM 0 HB2 MET A 60 1.409 -11.561 -5.581 1.00 0.00 H new ATOM 0 HB3 MET A 60 2.384 -11.955 -6.983 1.00 0.00 H new ATOM 0 HG2 MET A 60 4.026 -10.119 -6.090 1.00 0.00 H new ATOM 0 HG3 MET A 60 3.142 -10.261 -4.584 1.00 0.00 H new ATOM 0 HE1 MET A 60 3.752 -13.939 -3.478 1.00 0.00 H new ATOM 0 HE2 MET A 60 3.132 -12.339 -3.006 1.00 0.00 H new ATOM 0 HE3 MET A 60 2.360 -13.235 -4.335 1.00 0.00 H new ATOM 949 N GLU A 61 2.667 -10.112 -9.206 1.00 0.00 N ATOM 950 CA GLU A 61 3.623 -9.713 -10.235 1.00 0.00 C ATOM 951 C GLU A 61 3.373 -8.290 -10.746 1.00 0.00 C ATOM 952 O GLU A 61 4.331 -7.652 -11.178 1.00 0.00 O ATOM 953 CB GLU A 61 3.700 -10.758 -11.354 1.00 0.00 C ATOM 954 CG GLU A 61 4.700 -11.839 -10.909 1.00 0.00 C ATOM 955 CD GLU A 61 4.737 -13.027 -11.863 1.00 0.00 C ATOM 956 OE1 GLU A 61 5.013 -12.848 -13.069 1.00 0.00 O ATOM 957 OE2 GLU A 61 4.441 -14.153 -11.403 1.00 0.00 O ATOM 0 H GLU A 61 2.082 -10.910 -9.453 1.00 0.00 H new ATOM 0 HA GLU A 61 4.610 -9.679 -9.774 1.00 0.00 H new ATOM 0 HB2 GLU A 61 2.719 -11.196 -11.538 1.00 0.00 H new ATOM 0 HB3 GLU A 61 4.024 -10.297 -12.287 1.00 0.00 H new ATOM 0 HG2 GLU A 61 5.696 -11.402 -10.839 1.00 0.00 H new ATOM 0 HG3 GLU A 61 4.434 -12.187 -9.911 1.00 0.00 H new ATOM 964 N SER A 62 2.162 -7.737 -10.618 1.00 0.00 N ATOM 965 CA SER A 62 1.880 -6.355 -10.998 1.00 0.00 C ATOM 966 C SER A 62 2.244 -5.351 -9.885 1.00 0.00 C ATOM 967 O SER A 62 1.981 -4.156 -10.037 1.00 0.00 O ATOM 968 CB SER A 62 0.416 -6.229 -11.450 1.00 0.00 C ATOM 969 OG SER A 62 0.279 -5.166 -12.380 1.00 0.00 O ATOM 0 H SER A 62 1.353 -8.237 -10.248 1.00 0.00 H new ATOM 0 HA SER A 62 2.521 -6.094 -11.840 1.00 0.00 H new ATOM 0 HB2 SER A 62 0.086 -7.164 -11.904 1.00 0.00 H new ATOM 0 HB3 SER A 62 -0.225 -6.051 -10.586 1.00 0.00 H new ATOM 0 HG SER A 62 0.783 -4.387 -12.063 1.00 0.00 H new ATOM 975 N ALA A 63 2.850 -5.791 -8.774 1.00 0.00 N ATOM 976 CA ALA A 63 3.277 -4.915 -7.689 1.00 0.00 C ATOM 977 C ALA A 63 4.179 -3.792 -8.197 1.00 0.00 C ATOM 978 O ALA A 63 4.964 -3.993 -9.129 1.00 0.00 O ATOM 979 CB ALA A 63 3.992 -5.729 -6.600 1.00 0.00 C ATOM 0 H ALA A 63 3.057 -6.776 -8.607 1.00 0.00 H new ATOM 0 HA ALA A 63 2.387 -4.454 -7.260 1.00 0.00 H new ATOM 0 HB1 ALA A 63 4.306 -5.064 -5.796 1.00 0.00 H new ATOM 0 HB2 ALA A 63 3.312 -6.482 -6.203 1.00 0.00 H new ATOM 0 HB3 ALA A 63 4.867 -6.219 -7.027 1.00 0.00 H new ATOM 985 N VAL A 64 4.109 -2.643 -7.536 1.00 0.00 N ATOM 986 CA VAL A 64 4.836 -1.430 -7.866 1.00 0.00 C ATOM 987 C VAL A 64 5.728 -1.034 -6.692 1.00 0.00 C ATOM 988 O VAL A 64 5.501 -1.463 -5.559 1.00 0.00 O ATOM 989 CB VAL A 64 3.850 -0.304 -8.230 1.00 0.00 C ATOM 990 CG1 VAL A 64 3.072 -0.601 -9.517 1.00 0.00 C ATOM 991 CG2 VAL A 64 2.863 -0.023 -7.095 1.00 0.00 C ATOM 0 H VAL A 64 3.514 -2.530 -6.716 1.00 0.00 H new ATOM 0 HA VAL A 64 5.471 -1.607 -8.734 1.00 0.00 H new ATOM 0 HB VAL A 64 4.463 0.582 -8.396 1.00 0.00 H new ATOM 0 HG11 VAL A 64 2.391 0.223 -9.729 1.00 0.00 H new ATOM 0 HG12 VAL A 64 3.770 -0.717 -10.346 1.00 0.00 H new ATOM 0 HG13 VAL A 64 2.501 -1.521 -9.393 1.00 0.00 H new ATOM 0 HG21 VAL A 64 2.185 0.777 -7.392 1.00 0.00 H new ATOM 0 HG22 VAL A 64 2.288 -0.924 -6.881 1.00 0.00 H new ATOM 0 HG23 VAL A 64 3.411 0.278 -6.202 1.00 0.00 H new ATOM 1001 N LEU A 65 6.747 -0.214 -6.939 1.00 0.00 N ATOM 1002 CA LEU A 65 7.698 0.248 -5.951 1.00 0.00 C ATOM 1003 C LEU A 65 6.954 1.122 -4.952 1.00 0.00 C ATOM 1004 O LEU A 65 6.365 2.134 -5.330 1.00 0.00 O ATOM 1005 CB LEU A 65 8.803 1.056 -6.652 1.00 0.00 C ATOM 1006 CG LEU A 65 9.713 0.181 -7.540 1.00 0.00 C ATOM 1007 CD1 LEU A 65 10.572 1.069 -8.440 1.00 0.00 C ATOM 1008 CD2 LEU A 65 10.629 -0.727 -6.701 1.00 0.00 C ATOM 0 H LEU A 65 6.933 0.157 -7.871 1.00 0.00 H new ATOM 0 HA LEU A 65 8.159 -0.593 -5.432 1.00 0.00 H new ATOM 0 HB2 LEU A 65 8.345 1.834 -7.264 1.00 0.00 H new ATOM 0 HB3 LEU A 65 9.412 1.559 -5.900 1.00 0.00 H new ATOM 0 HG LEU A 65 9.067 -0.454 -8.146 1.00 0.00 H new ATOM 0 HD11 LEU A 65 11.212 0.444 -9.064 1.00 0.00 H new ATOM 0 HD12 LEU A 65 9.927 1.676 -9.075 1.00 0.00 H new ATOM 0 HD13 LEU A 65 11.191 1.721 -7.824 1.00 0.00 H new ATOM 0 HD21 LEU A 65 11.253 -1.326 -7.364 1.00 0.00 H new ATOM 0 HD22 LEU A 65 11.264 -0.113 -6.062 1.00 0.00 H new ATOM 0 HD23 LEU A 65 10.020 -1.386 -6.082 1.00 0.00 H new ATOM 1020 N LEU A 66 7.022 0.779 -3.666 1.00 0.00 N ATOM 1021 CA LEU A 66 6.344 1.528 -2.610 1.00 0.00 C ATOM 1022 C LEU A 66 6.693 3.022 -2.646 1.00 0.00 C ATOM 1023 O LEU A 66 5.842 3.846 -2.321 1.00 0.00 O ATOM 1024 CB LEU A 66 6.659 0.896 -1.238 1.00 0.00 C ATOM 1025 CG LEU A 66 6.046 1.677 -0.049 1.00 0.00 C ATOM 1026 CD1 LEU A 66 4.515 1.708 -0.085 1.00 0.00 C ATOM 1027 CD2 LEU A 66 6.480 1.051 1.272 1.00 0.00 C ATOM 0 H LEU A 66 7.549 -0.026 -3.328 1.00 0.00 H new ATOM 0 HA LEU A 66 5.269 1.466 -2.782 1.00 0.00 H new ATOM 0 HB2 LEU A 66 6.285 -0.128 -1.223 1.00 0.00 H new ATOM 0 HB3 LEU A 66 7.740 0.842 -1.110 1.00 0.00 H new ATOM 0 HG LEU A 66 6.411 2.700 -0.135 1.00 0.00 H new ATOM 0 HD11 LEU A 66 4.142 2.269 0.772 1.00 0.00 H new ATOM 0 HD12 LEU A 66 4.182 2.188 -1.005 1.00 0.00 H new ATOM 0 HD13 LEU A 66 4.129 0.689 -0.048 1.00 0.00 H new ATOM 0 HD21 LEU A 66 6.043 1.609 2.100 1.00 0.00 H new ATOM 0 HD22 LEU A 66 6.141 0.016 1.313 1.00 0.00 H new ATOM 0 HD23 LEU A 66 7.567 1.080 1.349 1.00 0.00 H new ATOM 1039 N THR A 67 7.900 3.392 -3.082 1.00 0.00 N ATOM 1040 CA THR A 67 8.330 4.788 -3.013 1.00 0.00 C ATOM 1041 C THR A 67 7.596 5.649 -4.050 1.00 0.00 C ATOM 1042 O THR A 67 7.541 6.871 -3.920 1.00 0.00 O ATOM 1043 CB THR A 67 9.858 4.894 -3.152 1.00 0.00 C ATOM 1044 OG1 THR A 67 10.275 4.593 -4.471 1.00 0.00 O ATOM 1045 CG2 THR A 67 10.609 3.985 -2.180 1.00 0.00 C ATOM 0 H THR A 67 8.588 2.753 -3.481 1.00 0.00 H new ATOM 0 HA THR A 67 8.063 5.180 -2.032 1.00 0.00 H new ATOM 0 HB THR A 67 10.103 5.928 -2.910 1.00 0.00 H new ATOM 0 HG1 THR A 67 11.250 4.670 -4.531 1.00 0.00 H new ATOM 0 HG21 THR A 67 11.683 4.104 -2.326 1.00 0.00 H new ATOM 0 HG22 THR A 67 10.350 4.254 -1.156 1.00 0.00 H new ATOM 0 HG23 THR A 67 10.331 2.947 -2.364 1.00 0.00 H new ATOM 1053 N ASP A 68 7.051 5.027 -5.096 1.00 0.00 N ATOM 1054 CA ASP A 68 6.228 5.670 -6.113 1.00 0.00 C ATOM 1055 C ASP A 68 4.795 5.747 -5.607 1.00 0.00 C ATOM 1056 O ASP A 68 4.149 6.775 -5.769 1.00 0.00 O ATOM 1057 CB ASP A 68 6.302 4.848 -7.409 1.00 0.00 C ATOM 1058 CG ASP A 68 7.480 5.239 -8.302 1.00 0.00 C ATOM 1059 OD1 ASP A 68 7.882 6.421 -8.376 1.00 0.00 O ATOM 1060 OD2 ASP A 68 8.081 4.312 -8.894 1.00 0.00 O ATOM 0 H ASP A 68 7.176 4.028 -5.261 1.00 0.00 H new ATOM 0 HA ASP A 68 6.587 6.679 -6.317 1.00 0.00 H new ATOM 0 HB2 ASP A 68 6.380 3.790 -7.157 1.00 0.00 H new ATOM 0 HB3 ASP A 68 5.374 4.975 -7.966 1.00 0.00 H new ATOM 1065 N VAL A 69 4.303 4.706 -4.932 1.00 0.00 N ATOM 1066 CA VAL A 69 2.975 4.725 -4.320 1.00 0.00 C ATOM 1067 C VAL A 69 2.885 5.836 -3.267 1.00 0.00 C ATOM 1068 O VAL A 69 1.838 6.471 -3.152 1.00 0.00 O ATOM 1069 CB VAL A 69 2.629 3.338 -3.751 1.00 0.00 C ATOM 1070 CG1 VAL A 69 1.202 3.269 -3.202 1.00 0.00 C ATOM 1071 CG2 VAL A 69 2.731 2.277 -4.847 1.00 0.00 C ATOM 0 H VAL A 69 4.811 3.832 -4.795 1.00 0.00 H new ATOM 0 HA VAL A 69 2.229 4.952 -5.082 1.00 0.00 H new ATOM 0 HB VAL A 69 3.339 3.158 -2.944 1.00 0.00 H new ATOM 0 HG11 VAL A 69 1.010 2.269 -2.813 1.00 0.00 H new ATOM 0 HG12 VAL A 69 1.085 3.999 -2.401 1.00 0.00 H new ATOM 0 HG13 VAL A 69 0.494 3.490 -4.001 1.00 0.00 H new ATOM 0 HG21 VAL A 69 2.484 1.300 -4.432 1.00 0.00 H new ATOM 0 HG22 VAL A 69 2.035 2.516 -5.651 1.00 0.00 H new ATOM 0 HG23 VAL A 69 3.747 2.257 -5.241 1.00 0.00 H new ATOM 1081 N LEU A 70 3.978 6.123 -2.550 1.00 0.00 N ATOM 1082 CA LEU A 70 4.092 7.298 -1.690 1.00 0.00 C ATOM 1083 C LEU A 70 3.783 8.569 -2.484 1.00 0.00 C ATOM 1084 O LEU A 70 2.849 9.267 -2.110 1.00 0.00 O ATOM 1085 CB LEU A 70 5.465 7.367 -1.004 1.00 0.00 C ATOM 1086 CG LEU A 70 5.592 6.659 0.367 1.00 0.00 C ATOM 1087 CD1 LEU A 70 4.476 5.672 0.747 1.00 0.00 C ATOM 1088 CD2 LEU A 70 6.901 5.879 0.420 1.00 0.00 C ATOM 0 H LEU A 70 4.814 5.538 -2.553 1.00 0.00 H new ATOM 0 HA LEU A 70 3.353 7.212 -0.894 1.00 0.00 H new ATOM 0 HB2 LEU A 70 6.205 6.937 -1.679 1.00 0.00 H new ATOM 0 HB3 LEU A 70 5.727 8.417 -0.871 1.00 0.00 H new ATOM 0 HG LEU A 70 5.532 7.481 1.080 1.00 0.00 H new ATOM 0 HD11 LEU A 70 4.685 5.246 1.728 1.00 0.00 H new ATOM 0 HD12 LEU A 70 3.521 6.196 0.775 1.00 0.00 H new ATOM 0 HD13 LEU A 70 4.430 4.873 0.007 1.00 0.00 H new ATOM 0 HD21 LEU A 70 6.989 5.381 1.386 1.00 0.00 H new ATOM 0 HD22 LEU A 70 6.913 5.133 -0.375 1.00 0.00 H new ATOM 0 HD23 LEU A 70 7.738 6.564 0.287 1.00 0.00 H new ATOM 1100 N ARG A 71 4.493 8.833 -3.590 1.00 0.00 N ATOM 1101 CA ARG A 71 4.294 10.006 -4.439 1.00 0.00 C ATOM 1102 C ARG A 71 2.868 10.078 -4.979 1.00 0.00 C ATOM 1103 O ARG A 71 2.269 11.152 -5.045 1.00 0.00 O ATOM 1104 CB ARG A 71 5.353 9.983 -5.561 1.00 0.00 C ATOM 1105 CG ARG A 71 5.150 11.118 -6.574 1.00 0.00 C ATOM 1106 CD ARG A 71 6.433 11.501 -7.325 1.00 0.00 C ATOM 1107 NE ARG A 71 6.653 10.730 -8.559 1.00 0.00 N ATOM 1108 CZ ARG A 71 7.611 10.988 -9.458 1.00 0.00 C ATOM 1109 NH1 ARG A 71 8.416 12.041 -9.335 1.00 0.00 N ATOM 1110 NH2 ARG A 71 7.759 10.170 -10.491 1.00 0.00 N ATOM 0 H ARG A 71 5.237 8.220 -3.923 1.00 0.00 H new ATOM 0 HA ARG A 71 4.426 10.914 -3.850 1.00 0.00 H new ATOM 0 HB2 ARG A 71 6.347 10.064 -5.121 1.00 0.00 H new ATOM 0 HB3 ARG A 71 5.311 9.025 -6.079 1.00 0.00 H new ATOM 0 HG2 ARG A 71 4.390 10.819 -7.296 1.00 0.00 H new ATOM 0 HG3 ARG A 71 4.767 11.996 -6.053 1.00 0.00 H new ATOM 0 HD2 ARG A 71 6.395 12.562 -7.573 1.00 0.00 H new ATOM 0 HD3 ARG A 71 7.287 11.359 -6.662 1.00 0.00 H new ATOM 0 HE ARG A 71 6.031 9.943 -8.743 1.00 0.00 H new ATOM 0 HH11 ARG A 71 8.311 12.674 -8.542 1.00 0.00 H new ATOM 0 HH12 ARG A 71 9.138 12.215 -10.034 1.00 0.00 H new ATOM 0 HH21 ARG A 71 7.148 9.359 -10.591 1.00 0.00 H new ATOM 0 HH22 ARG A 71 8.484 10.351 -11.185 1.00 0.00 H new ATOM 1124 N LEU A 72 2.312 8.937 -5.381 1.00 0.00 N ATOM 1125 CA LEU A 72 0.946 8.872 -5.879 1.00 0.00 C ATOM 1126 C LEU A 72 -0.020 9.280 -4.762 1.00 0.00 C ATOM 1127 O LEU A 72 -0.913 10.091 -5.003 1.00 0.00 O ATOM 1128 CB LEU A 72 0.663 7.471 -6.453 1.00 0.00 C ATOM 1129 CG LEU A 72 1.470 7.178 -7.739 1.00 0.00 C ATOM 1130 CD1 LEU A 72 1.334 5.709 -8.132 1.00 0.00 C ATOM 1131 CD2 LEU A 72 1.030 8.031 -8.933 1.00 0.00 C ATOM 0 H LEU A 72 2.795 8.039 -5.370 1.00 0.00 H new ATOM 0 HA LEU A 72 0.800 9.575 -6.699 1.00 0.00 H new ATOM 0 HB2 LEU A 72 0.902 6.720 -5.700 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -0.402 7.379 -6.668 1.00 0.00 H new ATOM 0 HG LEU A 72 2.505 7.427 -7.503 1.00 0.00 H new ATOM 0 HD11 LEU A 72 1.908 5.520 -9.039 1.00 0.00 H new ATOM 0 HD12 LEU A 72 1.712 5.080 -7.326 1.00 0.00 H new ATOM 0 HD13 LEU A 72 0.284 5.476 -8.312 1.00 0.00 H new ATOM 0 HD21 LEU A 72 1.635 7.778 -9.804 1.00 0.00 H new ATOM 0 HD22 LEU A 72 -0.020 7.837 -9.151 1.00 0.00 H new ATOM 0 HD23 LEU A 72 1.162 9.086 -8.694 1.00 0.00 H new ATOM 1143 N SER A 73 0.186 8.790 -3.540 1.00 0.00 N ATOM 1144 CA SER A 73 -0.618 9.079 -2.359 1.00 0.00 C ATOM 1145 C SER A 73 -0.027 10.256 -1.553 1.00 0.00 C ATOM 1146 O SER A 73 0.021 10.214 -0.318 1.00 0.00 O ATOM 1147 CB SER A 73 -0.777 7.764 -1.577 1.00 0.00 C ATOM 1148 OG SER A 73 -1.687 7.827 -0.493 1.00 0.00 O ATOM 0 H SER A 73 0.955 8.151 -3.340 1.00 0.00 H new ATOM 0 HA SER A 73 -1.616 9.428 -2.623 1.00 0.00 H new ATOM 0 HB2 SER A 73 -1.106 6.985 -2.265 1.00 0.00 H new ATOM 0 HB3 SER A 73 0.199 7.462 -1.197 1.00 0.00 H new ATOM 0 HG SER A 73 -1.526 8.645 0.022 1.00 0.00 H new