USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 444 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 61 SER OG : rot 170:sc= -0.24! USER MOD Set 1.2: A 63 GLN : amide:sc= -0.605 K(o=-0.85,f=2.2) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc=-0.00984 X(o=-0.0098,f=-0.15) USER MOD Single : A 20 CYS SG : rot -144:sc= 0.773 USER MOD Single : A 22 THR OG1 : rot 157:sc= 2.2 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 CYS SG : rot 15:sc= 0.18 USER MOD Single : A 26 HIS : no HD1:sc= -1.98 K(o=-2,f=-2.9!) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0289 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00126) USER MOD Single : A 58 HIS : no HD1:sc= -2.49! C(o=-2.5!,f=-8.4!) USER MOD Single : A 59 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 183 N TRP A 14 2.957 -8.672 -1.322 1.00 0.00 N ATOM 184 CA TRP A 14 3.303 -8.193 0.005 1.00 0.00 C ATOM 185 C TRP A 14 2.246 -8.709 0.984 1.00 0.00 C ATOM 186 O TRP A 14 1.173 -9.146 0.571 1.00 0.00 O ATOM 187 CB TRP A 14 3.440 -6.670 0.021 1.00 0.00 C ATOM 188 CG TRP A 14 4.588 -6.139 -0.839 1.00 0.00 C ATOM 189 CD1 TRP A 14 5.877 -6.506 -0.813 1.00 0.00 C ATOM 190 CD2 TRP A 14 4.499 -5.123 -1.861 1.00 0.00 C ATOM 191 NE1 TRP A 14 6.622 -5.805 -1.738 1.00 0.00 N ATOM 192 CE2 TRP A 14 5.758 -4.937 -2.396 1.00 0.00 C ATOM 193 CE3 TRP A 14 3.392 -4.387 -2.318 1.00 0.00 C ATOM 194 CZ2 TRP A 14 6.028 -4.018 -3.417 1.00 0.00 C ATOM 195 CZ3 TRP A 14 3.679 -3.472 -3.338 1.00 0.00 C ATOM 196 CH2 TRP A 14 4.940 -3.273 -3.888 1.00 0.00 C ATOM 0 HA TRP A 14 4.277 -8.575 0.311 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.506 -6.228 -0.325 1.00 0.00 H new ATOM 0 HB3 TRP A 14 3.587 -6.340 1.049 1.00 0.00 H new ATOM 0 HD1 TRP A 14 6.282 -7.257 -0.150 1.00 0.00 H new ATOM 0 HE1 TRP A 14 7.623 -5.905 -1.908 1.00 0.00 H new ATOM 0 HE3 TRP A 14 2.399 -4.517 -1.914 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 7.022 -3.891 -3.820 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 2.863 -2.879 -3.725 1.00 0.00 H new ATOM 0 HH2 TRP A 14 5.080 -2.547 -4.675 1.00 0.00 H new ATOM 207 N ALA A 15 2.586 -8.641 2.263 1.00 0.00 N ATOM 208 CA ALA A 15 1.680 -9.095 3.304 1.00 0.00 C ATOM 209 C ALA A 15 1.223 -7.895 4.136 1.00 0.00 C ATOM 210 O ALA A 15 1.755 -6.796 3.990 1.00 0.00 O ATOM 211 CB ALA A 15 2.371 -10.164 4.152 1.00 0.00 C ATOM 0 H ALA A 15 3.477 -8.278 2.602 1.00 0.00 H new ATOM 0 HA ALA A 15 0.791 -9.550 2.867 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.691 -10.504 4.933 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.648 -11.007 3.519 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.267 -9.743 4.609 1.00 0.00 H new ATOM 217 N PRO A 16 0.217 -8.153 5.013 1.00 0.00 N ATOM 218 CA PRO A 16 -0.317 -7.108 5.869 1.00 0.00 C ATOM 219 C PRO A 16 0.646 -6.791 7.014 1.00 0.00 C ATOM 220 O PRO A 16 1.022 -7.680 7.778 1.00 0.00 O ATOM 221 CB PRO A 16 -1.658 -7.639 6.350 1.00 0.00 C ATOM 222 CG PRO A 16 -1.616 -9.142 6.124 1.00 0.00 C ATOM 223 CD PRO A 16 -0.437 -9.443 5.213 1.00 0.00 C ATOM 0 HA PRO A 16 -0.444 -6.160 5.346 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.815 -7.407 7.403 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.480 -7.184 5.797 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.509 -9.668 7.073 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.546 -9.486 5.671 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.241 -10.164 5.669 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -0.767 -9.870 4.266 1.00 0.00 H new ATOM 231 N GLY A 17 1.019 -5.522 7.098 1.00 0.00 N ATOM 232 CA GLY A 17 1.931 -5.078 8.138 1.00 0.00 C ATOM 233 C GLY A 17 3.271 -4.642 7.542 1.00 0.00 C ATOM 234 O GLY A 17 4.139 -4.141 8.255 1.00 0.00 O ATOM 0 H GLY A 17 0.706 -4.788 6.463 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.486 -4.248 8.687 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.092 -5.884 8.854 1.00 0.00 H new ATOM 238 N THR A 18 3.399 -4.850 6.239 1.00 0.00 N ATOM 239 CA THR A 18 4.619 -4.486 5.539 1.00 0.00 C ATOM 240 C THR A 18 4.583 -3.009 5.139 1.00 0.00 C ATOM 241 O THR A 18 3.541 -2.498 4.732 1.00 0.00 O ATOM 242 CB THR A 18 4.782 -5.434 4.349 1.00 0.00 C ATOM 243 OG1 THR A 18 5.175 -6.669 4.941 1.00 0.00 O ATOM 244 CG2 THR A 18 5.966 -5.055 3.457 1.00 0.00 C ATOM 0 H THR A 18 2.678 -5.266 5.650 1.00 0.00 H new ATOM 0 HA THR A 18 5.492 -4.595 6.182 1.00 0.00 H new ATOM 0 HB THR A 18 3.867 -5.434 3.757 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.301 -7.342 4.240 1.00 0.00 H new ATOM 0 HG21 THR A 18 6.037 -5.759 2.628 1.00 0.00 H new ATOM 0 HG22 THR A 18 5.820 -4.048 3.066 1.00 0.00 H new ATOM 0 HG23 THR A 18 6.886 -5.087 4.040 1.00 0.00 H new ATOM 252 N GLN A 19 5.734 -2.366 5.269 1.00 0.00 N ATOM 253 CA GLN A 19 5.848 -0.959 4.926 1.00 0.00 C ATOM 254 C GLN A 19 6.196 -0.800 3.445 1.00 0.00 C ATOM 255 O GLN A 19 7.278 -1.195 3.012 1.00 0.00 O ATOM 256 CB GLN A 19 6.883 -0.261 5.811 1.00 0.00 C ATOM 257 CG GLN A 19 6.378 -0.134 7.249 1.00 0.00 C ATOM 258 CD GLN A 19 7.291 0.776 8.073 1.00 0.00 C ATOM 259 OE1 GLN A 19 8.503 0.779 7.927 1.00 0.00 O ATOM 260 NE2 GLN A 19 6.645 1.546 8.944 1.00 0.00 N ATOM 0 H GLN A 19 6.596 -2.794 5.607 1.00 0.00 H new ATOM 0 HA GLN A 19 4.884 -0.482 5.106 1.00 0.00 H new ATOM 0 HB2 GLN A 19 7.816 -0.824 5.798 1.00 0.00 H new ATOM 0 HB3 GLN A 19 7.102 0.729 5.410 1.00 0.00 H new ATOM 0 HG2 GLN A 19 5.364 0.267 7.248 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.330 -1.121 7.710 1.00 0.00 H new ATOM 0 HE21 GLN A 19 5.629 1.494 9.015 1.00 0.00 H new ATOM 0 HE22 GLN A 19 7.166 2.189 9.541 1.00 0.00 H new ATOM 269 N CYS A 20 5.259 -0.221 2.708 1.00 0.00 N ATOM 270 CA CYS A 20 5.454 -0.005 1.284 1.00 0.00 C ATOM 271 C CYS A 20 5.641 1.495 1.047 1.00 0.00 C ATOM 272 O CYS A 20 5.167 2.315 1.832 1.00 0.00 O ATOM 273 CB CYS A 20 4.295 -0.573 0.462 1.00 0.00 C ATOM 274 SG CYS A 20 4.401 -2.399 0.409 1.00 0.00 S ATOM 0 H CYS A 20 4.363 0.105 3.070 1.00 0.00 H new ATOM 0 HA CYS A 20 6.345 -0.538 0.951 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.344 -0.268 0.900 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.324 -0.169 -0.550 1.00 0.00 H new ATOM 0 HG CYS A 20 4.008 -2.823 -0.755 1.00 0.00 H new ATOM 280 N ILE A 21 6.333 1.808 -0.038 1.00 0.00 N ATOM 281 CA ILE A 21 6.588 3.195 -0.389 1.00 0.00 C ATOM 282 C ILE A 21 5.892 3.519 -1.712 1.00 0.00 C ATOM 283 O ILE A 21 5.669 2.631 -2.534 1.00 0.00 O ATOM 284 CB ILE A 21 8.092 3.476 -0.400 1.00 0.00 C ATOM 285 CG1 ILE A 21 8.791 2.770 0.763 1.00 0.00 C ATOM 286 CG2 ILE A 21 8.368 4.981 -0.407 1.00 0.00 C ATOM 287 CD1 ILE A 21 8.080 3.059 2.087 1.00 0.00 C ATOM 0 H ILE A 21 6.725 1.125 -0.686 1.00 0.00 H new ATOM 0 HA ILE A 21 6.167 3.862 0.364 1.00 0.00 H new ATOM 0 HB ILE A 21 8.509 3.068 -1.321 1.00 0.00 H new ATOM 0 HG12 ILE A 21 8.809 1.695 0.583 1.00 0.00 H new ATOM 0 HG13 ILE A 21 9.828 3.100 0.823 1.00 0.00 H new ATOM 0 HG21 ILE A 21 9.444 5.154 -0.415 1.00 0.00 H new ATOM 0 HG22 ILE A 21 7.922 5.429 -1.295 1.00 0.00 H new ATOM 0 HG23 ILE A 21 7.934 5.435 0.484 1.00 0.00 H new ATOM 0 HD11 ILE A 21 8.597 2.545 2.897 1.00 0.00 H new ATOM 0 HD12 ILE A 21 8.085 4.132 2.276 1.00 0.00 H new ATOM 0 HD13 ILE A 21 7.050 2.705 2.032 1.00 0.00 H new ATOM 299 N THR A 22 5.567 4.793 -1.877 1.00 0.00 N ATOM 300 CA THR A 22 4.900 5.245 -3.086 1.00 0.00 C ATOM 301 C THR A 22 5.928 5.575 -4.170 1.00 0.00 C ATOM 302 O THR A 22 6.983 6.138 -3.880 1.00 0.00 O ATOM 303 CB THR A 22 4.005 6.429 -2.718 1.00 0.00 C ATOM 304 OG1 THR A 22 4.870 7.312 -2.010 1.00 0.00 O ATOM 305 CG2 THR A 22 2.933 6.055 -1.692 1.00 0.00 C ATOM 0 H THR A 22 5.753 5.527 -1.193 1.00 0.00 H new ATOM 0 HA THR A 22 4.270 4.461 -3.507 1.00 0.00 H new ATOM 0 HB THR A 22 3.527 6.816 -3.618 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.513 8.224 -2.053 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.325 6.931 -1.465 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.298 5.268 -2.099 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.411 5.699 -0.779 1.00 0.00 H new ATOM 313 N LYS A 23 5.586 5.209 -5.397 1.00 0.00 N ATOM 314 CA LYS A 23 6.465 5.460 -6.526 1.00 0.00 C ATOM 315 C LYS A 23 6.314 6.915 -6.972 1.00 0.00 C ATOM 316 O LYS A 23 7.254 7.508 -7.500 1.00 0.00 O ATOM 317 CB LYS A 23 6.208 4.444 -7.641 1.00 0.00 C ATOM 318 CG LYS A 23 6.810 3.082 -7.291 1.00 0.00 C ATOM 319 CD LYS A 23 5.849 1.948 -7.656 1.00 0.00 C ATOM 320 CE LYS A 23 6.289 1.250 -8.945 1.00 0.00 C ATOM 321 NZ LYS A 23 5.142 0.562 -9.579 1.00 0.00 N ATOM 0 H LYS A 23 4.712 4.740 -5.634 1.00 0.00 H new ATOM 0 HA LYS A 23 7.507 5.323 -6.236 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.135 4.340 -7.803 1.00 0.00 H new ATOM 0 HB3 LYS A 23 6.638 4.807 -8.575 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.753 2.950 -7.822 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.036 3.043 -6.225 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.809 1.224 -6.842 1.00 0.00 H new ATOM 0 HD3 LYS A 23 4.842 2.346 -7.779 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.710 1.981 -9.636 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.077 0.529 -8.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.458 0.094 -10.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.758 -0.149 -8.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.403 1.257 -9.807 1.00 0.00 H new ATOM 335 N CYS A 24 5.123 7.450 -6.745 1.00 0.00 N ATOM 336 CA CYS A 24 4.836 8.824 -7.117 1.00 0.00 C ATOM 337 C CYS A 24 4.041 9.473 -5.982 1.00 0.00 C ATOM 338 O CYS A 24 3.770 8.836 -4.966 1.00 0.00 O ATOM 339 CB CYS A 24 4.095 8.906 -8.453 1.00 0.00 C ATOM 340 SG CYS A 24 5.265 8.638 -9.835 1.00 0.00 S ATOM 0 H CYS A 24 4.345 6.956 -6.308 1.00 0.00 H new ATOM 0 HA CYS A 24 5.770 9.367 -7.261 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.303 8.158 -8.486 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.617 9.880 -8.554 1.00 0.00 H new ATOM 0 HG CYS A 24 6.371 8.133 -9.375 1.00 0.00 H new ATOM 346 N GLU A 25 3.688 10.733 -6.195 1.00 0.00 N ATOM 347 CA GLU A 25 2.929 11.475 -5.203 1.00 0.00 C ATOM 348 C GLU A 25 1.473 11.623 -5.651 1.00 0.00 C ATOM 349 O GLU A 25 1.197 11.766 -6.841 1.00 0.00 O ATOM 350 CB GLU A 25 3.563 12.842 -4.937 1.00 0.00 C ATOM 351 CG GLU A 25 3.348 13.785 -6.122 1.00 0.00 C ATOM 352 CD GLU A 25 4.676 14.379 -6.597 1.00 0.00 C ATOM 353 OE1 GLU A 25 5.115 15.364 -5.965 1.00 0.00 O ATOM 354 OE2 GLU A 25 5.221 13.836 -7.582 1.00 0.00 O ATOM 0 H GLU A 25 3.914 11.258 -7.040 1.00 0.00 H new ATOM 0 HA GLU A 25 2.946 10.916 -4.268 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.130 13.279 -4.037 1.00 0.00 H new ATOM 0 HB3 GLU A 25 4.630 12.722 -4.752 1.00 0.00 H new ATOM 0 HG2 GLU A 25 2.874 13.244 -6.941 1.00 0.00 H new ATOM 0 HG3 GLU A 25 2.669 14.587 -5.834 1.00 0.00 H new ATOM 361 N HIS A 26 0.580 11.585 -4.673 1.00 0.00 N ATOM 362 CA HIS A 26 -0.840 11.713 -4.951 1.00 0.00 C ATOM 363 C HIS A 26 -1.446 12.786 -4.045 1.00 0.00 C ATOM 364 O HIS A 26 -1.634 12.561 -2.850 1.00 0.00 O ATOM 365 CB HIS A 26 -1.544 10.361 -4.821 1.00 0.00 C ATOM 366 CG HIS A 26 -2.571 10.097 -5.896 1.00 0.00 C ATOM 367 ND1 HIS A 26 -2.427 10.546 -7.197 1.00 0.00 N ATOM 368 CD2 HIS A 26 -3.757 9.425 -5.850 1.00 0.00 C ATOM 369 CE1 HIS A 26 -3.485 10.157 -7.894 1.00 0.00 C ATOM 370 NE2 HIS A 26 -4.309 9.463 -7.057 1.00 0.00 N ATOM 0 H HIS A 26 0.813 11.467 -3.687 1.00 0.00 H new ATOM 0 HA HIS A 26 -0.984 12.034 -5.983 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -0.795 9.569 -4.846 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -2.031 10.309 -3.847 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -4.176 8.943 -4.979 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.663 10.355 -8.941 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -5.202 9.043 -7.316 1.00 0.00 H new ATOM 378 N THR A 27 -1.735 13.930 -4.647 1.00 0.00 N ATOM 379 CA THR A 27 -2.316 15.039 -3.909 1.00 0.00 C ATOM 380 C THR A 27 -3.843 14.984 -3.979 1.00 0.00 C ATOM 381 O THR A 27 -4.525 15.330 -3.015 1.00 0.00 O ATOM 382 CB THR A 27 -1.728 16.337 -4.466 1.00 0.00 C ATOM 383 OG1 THR A 27 -1.983 16.261 -5.866 1.00 0.00 O ATOM 384 CG2 THR A 27 -0.202 16.379 -4.367 1.00 0.00 C ATOM 0 H THR A 27 -1.578 14.113 -5.638 1.00 0.00 H new ATOM 0 HA THR A 27 -2.069 14.982 -2.849 1.00 0.00 H new ATOM 0 HB THR A 27 -2.150 17.186 -3.928 1.00 0.00 H new ATOM 0 HG1 THR A 27 -1.635 17.065 -6.306 1.00 0.00 H new ATOM 0 HG21 THR A 27 0.163 17.321 -4.776 1.00 0.00 H new ATOM 0 HG22 THR A 27 0.097 16.297 -3.322 1.00 0.00 H new ATOM 0 HG23 THR A 27 0.222 15.549 -4.932 1.00 0.00 H new ATOM 392 N ARG A 28 -4.336 14.548 -5.129 1.00 0.00 N ATOM 393 CA ARG A 28 -5.771 14.444 -5.337 1.00 0.00 C ATOM 394 C ARG A 28 -6.136 13.039 -5.821 1.00 0.00 C ATOM 395 O ARG A 28 -6.130 12.772 -7.022 1.00 0.00 O ATOM 396 CB ARG A 28 -6.255 15.471 -6.362 1.00 0.00 C ATOM 397 CG ARG A 28 -6.095 16.896 -5.827 1.00 0.00 C ATOM 398 CD ARG A 28 -7.444 17.473 -5.393 1.00 0.00 C ATOM 399 NE ARG A 28 -7.303 18.164 -4.091 1.00 0.00 N ATOM 400 CZ ARG A 28 -8.301 18.807 -3.471 1.00 0.00 C ATOM 401 NH1 ARG A 28 -9.518 18.852 -4.029 1.00 0.00 N ATOM 402 NH2 ARG A 28 -8.081 19.406 -2.292 1.00 0.00 N ATOM 0 H ARG A 28 -3.768 14.263 -5.926 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.260 14.642 -4.383 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.690 15.361 -7.288 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.302 15.284 -6.603 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.407 16.896 -4.982 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -5.655 17.530 -6.597 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.810 18.170 -6.147 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -8.182 16.675 -5.312 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.389 18.149 -3.638 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -9.685 18.396 -4.926 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -10.278 19.342 -3.557 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.154 19.372 -1.868 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -8.841 19.896 -1.819 1.00 0.00 H new ATOM 416 N PRO A 29 -6.453 12.156 -4.837 1.00 0.00 N ATOM 417 CA PRO A 29 -6.821 10.786 -5.151 1.00 0.00 C ATOM 418 C PRO A 29 -8.239 10.715 -5.720 1.00 0.00 C ATOM 419 O PRO A 29 -8.943 11.722 -5.770 1.00 0.00 O ATOM 420 CB PRO A 29 -6.667 10.028 -3.842 1.00 0.00 C ATOM 421 CG PRO A 29 -6.670 11.082 -2.747 1.00 0.00 C ATOM 422 CD PRO A 29 -6.471 12.438 -3.404 1.00 0.00 C ATOM 0 HA PRO A 29 -6.192 10.349 -5.926 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -7.483 9.318 -3.703 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -5.740 9.455 -3.830 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -7.611 11.059 -2.197 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -5.875 10.887 -2.027 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -7.277 13.125 -3.146 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -5.540 12.902 -3.080 1.00 0.00 H new ATOM 430 N LYS A 30 -8.617 9.514 -6.134 1.00 0.00 N ATOM 431 CA LYS A 30 -9.939 9.299 -6.697 1.00 0.00 C ATOM 432 C LYS A 30 -10.997 9.620 -5.641 1.00 0.00 C ATOM 433 O LYS A 30 -10.665 9.917 -4.494 1.00 0.00 O ATOM 434 CB LYS A 30 -10.053 7.885 -7.271 1.00 0.00 C ATOM 435 CG LYS A 30 -10.257 7.924 -8.787 1.00 0.00 C ATOM 436 CD LYS A 30 -11.199 6.808 -9.242 1.00 0.00 C ATOM 437 CE LYS A 30 -10.470 5.806 -10.140 1.00 0.00 C ATOM 438 NZ LYS A 30 -11.123 4.479 -10.072 1.00 0.00 N ATOM 0 H LYS A 30 -8.031 8.680 -6.091 1.00 0.00 H new ATOM 0 HA LYS A 30 -10.110 9.974 -7.536 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.151 7.319 -7.036 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.887 7.364 -6.801 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -10.666 8.891 -9.078 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.295 7.821 -9.290 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -11.605 6.293 -8.372 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -12.043 7.237 -9.781 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -10.469 6.165 -11.169 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -9.428 5.722 -9.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -10.616 3.811 -10.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -11.102 4.132 -9.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -12.110 4.561 -10.389 1.00 0.00 H new ATOM 452 N PRO A 31 -12.284 9.548 -6.075 1.00 0.00 N ATOM 453 CA PRO A 31 -13.393 9.828 -5.180 1.00 0.00 C ATOM 454 C PRO A 31 -13.620 8.668 -4.208 1.00 0.00 C ATOM 455 O PRO A 31 -14.353 7.730 -4.517 1.00 0.00 O ATOM 456 CB PRO A 31 -14.582 10.080 -6.093 1.00 0.00 C ATOM 457 CG PRO A 31 -14.209 9.478 -7.438 1.00 0.00 C ATOM 458 CD PRO A 31 -12.715 9.200 -7.426 1.00 0.00 C ATOM 0 HA PRO A 31 -13.209 10.691 -4.540 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -15.485 9.617 -5.695 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -14.784 11.147 -6.185 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -14.767 8.558 -7.612 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -14.463 10.163 -8.247 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -12.505 8.155 -7.652 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -12.195 9.798 -8.174 1.00 0.00 H new ATOM 466 N GLY A 32 -12.978 8.770 -3.054 1.00 0.00 N ATOM 467 CA GLY A 32 -13.100 7.741 -2.036 1.00 0.00 C ATOM 468 C GLY A 32 -11.766 7.024 -1.817 1.00 0.00 C ATOM 469 O GLY A 32 -11.736 5.894 -1.333 1.00 0.00 O ATOM 0 H GLY A 32 -12.371 9.550 -2.801 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -13.434 8.189 -1.100 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -13.860 7.019 -2.333 1.00 0.00 H new ATOM 473 N GLU A 33 -10.694 7.712 -2.185 1.00 0.00 N ATOM 474 CA GLU A 33 -9.361 7.155 -2.035 1.00 0.00 C ATOM 475 C GLU A 33 -8.531 8.016 -1.080 1.00 0.00 C ATOM 476 O GLU A 33 -8.955 9.102 -0.690 1.00 0.00 O ATOM 477 CB GLU A 33 -8.668 7.018 -3.392 1.00 0.00 C ATOM 478 CG GLU A 33 -9.104 5.735 -4.103 1.00 0.00 C ATOM 479 CD GLU A 33 -8.354 5.559 -5.425 1.00 0.00 C ATOM 480 OE1 GLU A 33 -7.194 6.020 -5.485 1.00 0.00 O ATOM 481 OE2 GLU A 33 -8.959 4.969 -6.346 1.00 0.00 O ATOM 0 H GLU A 33 -10.722 8.649 -2.586 1.00 0.00 H new ATOM 0 HA GLU A 33 -9.451 6.156 -1.608 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -8.905 7.881 -4.014 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -7.587 7.012 -3.253 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -8.918 4.876 -3.458 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -10.177 5.766 -4.291 1.00 0.00 H new ATOM 488 N LEU A 34 -7.362 7.497 -0.732 1.00 0.00 N ATOM 489 CA LEU A 34 -6.469 8.205 0.170 1.00 0.00 C ATOM 490 C LEU A 34 -5.418 8.958 -0.648 1.00 0.00 C ATOM 491 O LEU A 34 -5.140 8.599 -1.791 1.00 0.00 O ATOM 492 CB LEU A 34 -5.873 7.242 1.199 1.00 0.00 C ATOM 493 CG LEU A 34 -4.534 7.658 1.811 1.00 0.00 C ATOM 494 CD1 LEU A 34 -4.736 8.698 2.915 1.00 0.00 C ATOM 495 CD2 LEU A 34 -3.756 6.439 2.308 1.00 0.00 C ATOM 0 H LEU A 34 -7.013 6.596 -1.058 1.00 0.00 H new ATOM 0 HA LEU A 34 -7.020 8.949 0.745 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -6.594 7.112 2.006 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -5.746 6.268 0.725 1.00 0.00 H new ATOM 0 HG LEU A 34 -3.933 8.127 1.032 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.769 8.977 3.334 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.219 9.582 2.498 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -5.364 8.277 3.701 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.808 6.763 2.738 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -4.340 5.919 3.067 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.564 5.765 1.473 1.00 0.00 H new ATOM 507 N ALA A 35 -4.861 9.990 -0.030 1.00 0.00 N ATOM 508 CA ALA A 35 -3.847 10.797 -0.686 1.00 0.00 C ATOM 509 C ALA A 35 -2.498 10.568 -0.001 1.00 0.00 C ATOM 510 O ALA A 35 -2.447 10.151 1.155 1.00 0.00 O ATOM 511 CB ALA A 35 -4.270 12.267 -0.663 1.00 0.00 C ATOM 0 H ALA A 35 -5.093 10.285 0.918 1.00 0.00 H new ATOM 0 HA ALA A 35 -3.741 10.505 -1.731 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.509 12.872 -1.155 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -5.219 12.381 -1.187 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.384 12.597 0.370 1.00 0.00 H new ATOM 517 N PHE A 36 -1.438 10.851 -0.744 1.00 0.00 N ATOM 518 CA PHE A 36 -0.092 10.682 -0.223 1.00 0.00 C ATOM 519 C PHE A 36 0.935 11.371 -1.123 1.00 0.00 C ATOM 520 O PHE A 36 0.591 11.876 -2.191 1.00 0.00 O ATOM 521 CB PHE A 36 0.193 9.179 -0.201 1.00 0.00 C ATOM 522 CG PHE A 36 -0.085 8.473 -1.530 1.00 0.00 C ATOM 523 CD1 PHE A 36 0.845 8.500 -2.522 1.00 0.00 C ATOM 524 CD2 PHE A 36 -1.262 7.820 -1.720 1.00 0.00 C ATOM 525 CE1 PHE A 36 0.587 7.846 -3.755 1.00 0.00 C ATOM 526 CE2 PHE A 36 -1.520 7.165 -2.953 1.00 0.00 C ATOM 527 CZ PHE A 36 -0.590 7.192 -3.945 1.00 0.00 C ATOM 0 H PHE A 36 -1.484 11.196 -1.703 1.00 0.00 H new ATOM 0 HA PHE A 36 -0.019 11.125 0.770 1.00 0.00 H new ATOM 0 HB2 PHE A 36 1.237 9.022 0.071 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.413 8.716 0.578 1.00 0.00 H new ATOM 0 HD1 PHE A 36 1.780 9.019 -2.372 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -2.001 7.799 -0.933 1.00 0.00 H new ATOM 0 HE1 PHE A 36 1.326 7.868 -4.543 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -2.455 6.645 -3.103 1.00 0.00 H new ATOM 0 HZ PHE A 36 -0.786 6.694 -4.883 1.00 0.00 H new ATOM 537 N ARG A 37 2.177 11.369 -0.660 1.00 0.00 N ATOM 538 CA ARG A 37 3.256 11.988 -1.410 1.00 0.00 C ATOM 539 C ARG A 37 4.212 10.919 -1.945 1.00 0.00 C ATOM 540 O ARG A 37 3.993 9.727 -1.737 1.00 0.00 O ATOM 541 CB ARG A 37 4.039 12.972 -0.538 1.00 0.00 C ATOM 542 CG ARG A 37 3.255 14.270 -0.337 1.00 0.00 C ATOM 543 CD ARG A 37 3.615 15.300 -1.409 1.00 0.00 C ATOM 544 NE ARG A 37 2.580 16.357 -1.464 1.00 0.00 N ATOM 545 CZ ARG A 37 2.675 17.462 -2.215 1.00 0.00 C ATOM 546 NH1 ARG A 37 3.757 17.663 -2.979 1.00 0.00 N ATOM 547 NH2 ARG A 37 1.687 18.368 -2.202 1.00 0.00 N ATOM 0 H ARG A 37 2.459 10.948 0.225 1.00 0.00 H new ATOM 0 HA ARG A 37 2.811 12.532 -2.243 1.00 0.00 H new ATOM 0 HB2 ARG A 37 4.251 12.517 0.430 1.00 0.00 H new ATOM 0 HB3 ARG A 37 5.000 13.192 -1.004 1.00 0.00 H new ATOM 0 HG2 ARG A 37 2.186 14.062 -0.372 1.00 0.00 H new ATOM 0 HG3 ARG A 37 3.468 14.678 0.651 1.00 0.00 H new ATOM 0 HD2 ARG A 37 4.587 15.742 -1.188 1.00 0.00 H new ATOM 0 HD3 ARG A 37 3.700 14.812 -2.380 1.00 0.00 H new ATOM 0 HE ARG A 37 1.742 16.236 -0.895 1.00 0.00 H new ATOM 0 HH11 ARG A 37 4.509 16.974 -2.989 1.00 0.00 H new ATOM 0 HH12 ARG A 37 3.828 18.505 -3.551 1.00 0.00 H new ATOM 0 HH21 ARG A 37 0.863 18.216 -1.620 1.00 0.00 H new ATOM 0 HH22 ARG A 37 1.759 19.210 -2.774 1.00 0.00 H new ATOM 561 N LYS A 38 5.250 11.385 -2.623 1.00 0.00 N ATOM 562 CA LYS A 38 6.239 10.484 -3.189 1.00 0.00 C ATOM 563 C LYS A 38 7.257 10.108 -2.110 1.00 0.00 C ATOM 564 O LYS A 38 8.015 10.958 -1.644 1.00 0.00 O ATOM 565 CB LYS A 38 6.869 11.098 -4.441 1.00 0.00 C ATOM 566 CG LYS A 38 7.813 10.106 -5.123 1.00 0.00 C ATOM 567 CD LYS A 38 8.895 10.837 -5.920 1.00 0.00 C ATOM 568 CE LYS A 38 9.027 10.254 -7.328 1.00 0.00 C ATOM 569 NZ LYS A 38 10.013 9.151 -7.342 1.00 0.00 N ATOM 0 H LYS A 38 5.428 12.375 -2.793 1.00 0.00 H new ATOM 0 HA LYS A 38 5.767 9.559 -3.519 1.00 0.00 H new ATOM 0 HB2 LYS A 38 6.086 11.397 -5.137 1.00 0.00 H new ATOM 0 HB3 LYS A 38 7.417 12.001 -4.171 1.00 0.00 H new ATOM 0 HG2 LYS A 38 8.278 9.467 -4.373 1.00 0.00 H new ATOM 0 HG3 LYS A 38 7.244 9.455 -5.787 1.00 0.00 H new ATOM 0 HD2 LYS A 38 8.651 11.898 -5.983 1.00 0.00 H new ATOM 0 HD3 LYS A 38 9.850 10.760 -5.400 1.00 0.00 H new ATOM 0 HE2 LYS A 38 8.058 9.888 -7.669 1.00 0.00 H new ATOM 0 HE3 LYS A 38 9.336 11.034 -8.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 10.090 8.767 -8.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 10.940 9.510 -7.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 9.703 8.400 -6.693 1.00 0.00 H new ATOM 583 N GLY A 39 7.242 8.835 -1.745 1.00 0.00 N ATOM 584 CA GLY A 39 8.154 8.336 -0.730 1.00 0.00 C ATOM 585 C GLY A 39 7.499 8.355 0.653 1.00 0.00 C ATOM 586 O GLY A 39 8.104 8.807 1.624 1.00 0.00 O ATOM 0 H GLY A 39 6.612 8.133 -2.134 1.00 0.00 H new ATOM 0 HA2 GLY A 39 8.459 7.319 -0.978 1.00 0.00 H new ATOM 0 HA3 GLY A 39 9.058 8.945 -0.717 1.00 0.00 H new ATOM 590 N ASP A 40 6.271 7.859 0.698 1.00 0.00 N ATOM 591 CA ASP A 40 5.528 7.814 1.945 1.00 0.00 C ATOM 592 C ASP A 40 5.468 6.369 2.445 1.00 0.00 C ATOM 593 O ASP A 40 5.336 5.438 1.652 1.00 0.00 O ATOM 594 CB ASP A 40 4.093 8.306 1.750 1.00 0.00 C ATOM 595 CG ASP A 40 3.806 9.702 2.307 1.00 0.00 C ATOM 596 OD1 ASP A 40 4.077 9.898 3.511 1.00 0.00 O ATOM 597 OD2 ASP A 40 3.324 10.541 1.516 1.00 0.00 O ATOM 0 H ASP A 40 5.772 7.485 -0.109 1.00 0.00 H new ATOM 0 HA ASP A 40 6.035 8.458 2.663 1.00 0.00 H new ATOM 0 HB2 ASP A 40 3.866 8.303 0.684 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.414 7.596 2.223 1.00 0.00 H new ATOM 602 N VAL A 41 5.567 6.226 3.759 1.00 0.00 N ATOM 603 CA VAL A 41 5.525 4.911 4.374 1.00 0.00 C ATOM 604 C VAL A 41 4.084 4.583 4.771 1.00 0.00 C ATOM 605 O VAL A 41 3.407 5.400 5.393 1.00 0.00 O ATOM 606 CB VAL A 41 6.497 4.854 5.554 1.00 0.00 C ATOM 607 CG1 VAL A 41 6.304 3.570 6.363 1.00 0.00 C ATOM 608 CG2 VAL A 41 7.945 4.990 5.079 1.00 0.00 C ATOM 0 H VAL A 41 5.676 7.000 4.414 1.00 0.00 H new ATOM 0 HA VAL A 41 5.849 4.148 3.666 1.00 0.00 H new ATOM 0 HB VAL A 41 6.278 5.698 6.208 1.00 0.00 H new ATOM 0 HG11 VAL A 41 7.007 3.555 7.196 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.285 3.532 6.748 1.00 0.00 H new ATOM 0 HG13 VAL A 41 6.482 2.706 5.722 1.00 0.00 H new ATOM 0 HG21 VAL A 41 8.615 4.946 5.938 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.181 4.177 4.393 1.00 0.00 H new ATOM 0 HG23 VAL A 41 8.072 5.944 4.568 1.00 0.00 H new ATOM 618 N VAL A 42 3.658 3.387 4.394 1.00 0.00 N ATOM 619 CA VAL A 42 2.310 2.941 4.703 1.00 0.00 C ATOM 620 C VAL A 42 2.341 1.458 5.079 1.00 0.00 C ATOM 621 O VAL A 42 3.137 0.693 4.537 1.00 0.00 O ATOM 622 CB VAL A 42 1.378 3.240 3.527 1.00 0.00 C ATOM 623 CG1 VAL A 42 1.173 4.747 3.359 1.00 0.00 C ATOM 624 CG2 VAL A 42 1.905 2.612 2.235 1.00 0.00 C ATOM 0 H VAL A 42 4.222 2.713 3.877 1.00 0.00 H new ATOM 0 HA VAL A 42 1.915 3.485 5.561 1.00 0.00 H new ATOM 0 HB VAL A 42 0.409 2.792 3.746 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.507 4.932 2.516 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.732 5.158 4.267 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.134 5.226 3.173 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.224 2.840 1.415 1.00 0.00 H new ATOM 0 HG22 VAL A 42 2.892 3.017 2.010 1.00 0.00 H new ATOM 0 HG23 VAL A 42 1.976 1.531 2.358 1.00 0.00 H new ATOM 634 N THR A 43 1.464 1.097 6.004 1.00 0.00 N ATOM 635 CA THR A 43 1.381 -0.281 6.459 1.00 0.00 C ATOM 636 C THR A 43 0.230 -1.005 5.759 1.00 0.00 C ATOM 637 O THR A 43 -0.893 -0.504 5.722 1.00 0.00 O ATOM 638 CB THR A 43 1.254 -0.269 7.983 1.00 0.00 C ATOM 639 OG1 THR A 43 2.531 0.173 8.435 1.00 0.00 O ATOM 640 CG2 THR A 43 1.117 -1.675 8.571 1.00 0.00 C ATOM 0 H THR A 43 0.805 1.734 6.451 1.00 0.00 H new ATOM 0 HA THR A 43 2.281 -0.838 6.198 1.00 0.00 H new ATOM 0 HB THR A 43 0.390 0.330 8.270 1.00 0.00 H new ATOM 0 HG1 THR A 43 2.536 0.211 9.414 1.00 0.00 H new ATOM 0 HG21 THR A 43 1.030 -1.609 9.656 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.227 -2.154 8.164 1.00 0.00 H new ATOM 0 HG23 THR A 43 1.997 -2.265 8.313 1.00 0.00 H new ATOM 648 N ILE A 44 0.548 -2.173 5.220 1.00 0.00 N ATOM 649 CA ILE A 44 -0.446 -2.971 4.523 1.00 0.00 C ATOM 650 C ILE A 44 -1.520 -3.422 5.516 1.00 0.00 C ATOM 651 O ILE A 44 -1.286 -4.320 6.323 1.00 0.00 O ATOM 652 CB ILE A 44 0.223 -4.126 3.775 1.00 0.00 C ATOM 653 CG1 ILE A 44 1.221 -3.604 2.740 1.00 0.00 C ATOM 654 CG2 ILE A 44 -0.822 -5.052 3.148 1.00 0.00 C ATOM 655 CD1 ILE A 44 0.535 -2.672 1.738 1.00 0.00 C ATOM 0 H ILE A 44 1.480 -2.586 5.252 1.00 0.00 H new ATOM 0 HA ILE A 44 -0.947 -2.375 3.760 1.00 0.00 H new ATOM 0 HB ILE A 44 0.787 -4.718 4.496 1.00 0.00 H new ATOM 0 HG12 ILE A 44 2.028 -3.072 3.244 1.00 0.00 H new ATOM 0 HG13 ILE A 44 1.674 -4.443 2.211 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.320 -5.864 2.622 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.459 -5.465 3.931 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -1.433 -4.487 2.444 1.00 0.00 H new ATOM 0 HD11 ILE A 44 1.267 -2.315 1.013 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -0.255 -3.214 1.219 1.00 0.00 H new ATOM 0 HD13 ILE A 44 0.104 -1.822 2.267 1.00 0.00 H new ATOM 667 N LEU A 45 -2.673 -2.776 5.424 1.00 0.00 N ATOM 668 CA LEU A 45 -3.783 -3.099 6.305 1.00 0.00 C ATOM 669 C LEU A 45 -4.402 -4.430 5.871 1.00 0.00 C ATOM 670 O LEU A 45 -4.335 -5.417 6.602 1.00 0.00 O ATOM 671 CB LEU A 45 -4.784 -1.943 6.352 1.00 0.00 C ATOM 672 CG LEU A 45 -4.242 -0.607 6.866 1.00 0.00 C ATOM 673 CD1 LEU A 45 -5.256 0.517 6.647 1.00 0.00 C ATOM 674 CD2 LEU A 45 -3.814 -0.717 8.331 1.00 0.00 C ATOM 0 H LEU A 45 -2.863 -2.031 4.754 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.431 -3.228 7.329 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.180 -1.790 5.348 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -5.622 -2.239 6.983 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.353 -0.354 6.289 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -4.846 1.455 7.021 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -5.469 0.613 5.582 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -6.177 0.285 7.181 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -3.433 0.246 8.672 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -4.671 -1.004 8.940 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -3.033 -1.471 8.426 1.00 0.00 H new ATOM 686 N GLU A 46 -4.990 -4.414 4.684 1.00 0.00 N ATOM 687 CA GLU A 46 -5.620 -5.607 4.145 1.00 0.00 C ATOM 688 C GLU A 46 -5.352 -5.716 2.642 1.00 0.00 C ATOM 689 O GLU A 46 -5.677 -4.804 1.883 1.00 0.00 O ATOM 690 CB GLU A 46 -7.122 -5.613 4.436 1.00 0.00 C ATOM 691 CG GLU A 46 -7.759 -6.935 4.001 1.00 0.00 C ATOM 692 CD GLU A 46 -8.494 -7.599 5.167 1.00 0.00 C ATOM 693 OE1 GLU A 46 -7.962 -7.514 6.295 1.00 0.00 O ATOM 694 OE2 GLU A 46 -9.571 -8.176 4.904 1.00 0.00 O ATOM 0 H GLU A 46 -5.043 -3.594 4.080 1.00 0.00 H new ATOM 0 HA GLU A 46 -5.185 -6.477 4.636 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -7.290 -5.457 5.502 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -7.601 -4.785 3.913 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -8.456 -6.755 3.182 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -6.989 -7.607 3.622 1.00 0.00 H new ATOM 784 N TRP A 53 -5.175 -2.881 -6.154 1.00 0.00 N ATOM 785 CA TRP A 53 -5.503 -1.935 -5.101 1.00 0.00 C ATOM 786 C TRP A 53 -5.097 -2.558 -3.764 1.00 0.00 C ATOM 787 O TRP A 53 -5.384 -3.725 -3.505 1.00 0.00 O ATOM 788 CB TRP A 53 -6.982 -1.547 -5.154 1.00 0.00 C ATOM 789 CG TRP A 53 -7.322 -0.543 -6.257 1.00 0.00 C ATOM 790 CD1 TRP A 53 -7.976 -0.768 -7.405 1.00 0.00 C ATOM 791 CD2 TRP A 53 -6.998 0.864 -6.270 1.00 0.00 C ATOM 792 NE1 TRP A 53 -8.096 0.385 -8.153 1.00 0.00 N ATOM 793 CE2 TRP A 53 -7.482 1.409 -7.441 1.00 0.00 C ATOM 794 CE3 TRP A 53 -6.317 1.649 -5.323 1.00 0.00 C ATOM 795 CZ2 TRP A 53 -7.338 2.761 -7.775 1.00 0.00 C ATOM 796 CZ3 TRP A 53 -6.181 2.998 -5.671 1.00 0.00 C ATOM 797 CH2 TRP A 53 -6.663 3.562 -6.846 1.00 0.00 C ATOM 0 HA TRP A 53 -4.953 -1.004 -5.234 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -7.578 -2.448 -5.300 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -7.271 -1.126 -4.191 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -8.361 -1.731 -7.707 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -8.552 0.470 -9.062 1.00 0.00 H new ATOM 0 HE3 TRP A 53 -5.930 1.243 -4.400 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -7.726 3.164 -8.699 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -5.665 3.646 -4.978 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -6.517 4.614 -7.042 1.00 0.00 H new ATOM 808 N TYR A 54 -4.433 -1.750 -2.949 1.00 0.00 N ATOM 809 CA TYR A 54 -3.984 -2.207 -1.645 1.00 0.00 C ATOM 810 C TYR A 54 -4.379 -1.214 -0.550 1.00 0.00 C ATOM 811 O TYR A 54 -4.144 -0.014 -0.682 1.00 0.00 O ATOM 812 CB TYR A 54 -2.458 -2.279 -1.726 1.00 0.00 C ATOM 813 CG TYR A 54 -1.923 -3.629 -2.207 1.00 0.00 C ATOM 814 CD1 TYR A 54 -1.779 -3.872 -3.558 1.00 0.00 C ATOM 815 CD2 TYR A 54 -1.585 -4.604 -1.291 1.00 0.00 C ATOM 816 CE1 TYR A 54 -1.275 -5.142 -4.012 1.00 0.00 C ATOM 817 CE2 TYR A 54 -1.081 -5.874 -1.744 1.00 0.00 C ATOM 818 CZ TYR A 54 -0.951 -6.081 -3.082 1.00 0.00 C ATOM 819 OH TYR A 54 -0.476 -7.281 -3.511 1.00 0.00 O ATOM 0 H TYR A 54 -4.196 -0.782 -3.167 1.00 0.00 H new ATOM 0 HA TYR A 54 -4.435 -3.168 -1.399 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -2.103 -1.499 -2.399 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -2.042 -2.065 -0.742 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -2.044 -3.109 -4.275 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -1.699 -4.414 -0.234 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -1.157 -5.345 -5.066 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -0.812 -6.645 -1.037 1.00 0.00 H new ATOM 0 HH TYR A 54 -0.285 -7.853 -2.738 1.00 0.00 H new ATOM 829 N ARG A 55 -4.971 -1.751 0.507 1.00 0.00 N ATOM 830 CA ARG A 55 -5.401 -0.927 1.624 1.00 0.00 C ATOM 831 C ARG A 55 -4.269 -0.783 2.643 1.00 0.00 C ATOM 832 O ARG A 55 -3.908 -1.748 3.316 1.00 0.00 O ATOM 833 CB ARG A 55 -6.626 -1.530 2.314 1.00 0.00 C ATOM 834 CG ARG A 55 -7.289 -0.511 3.242 1.00 0.00 C ATOM 835 CD ARG A 55 -8.809 -0.518 3.068 1.00 0.00 C ATOM 836 NE ARG A 55 -9.415 0.575 3.861 1.00 0.00 N ATOM 837 CZ ARG A 55 -10.726 0.848 3.884 1.00 0.00 C ATOM 838 NH1 ARG A 55 -11.577 0.111 3.158 1.00 0.00 N ATOM 839 NH2 ARG A 55 -11.186 1.860 4.633 1.00 0.00 N ATOM 0 H ARG A 55 -5.163 -2.747 0.613 1.00 0.00 H new ATOM 0 HA ARG A 55 -5.667 0.054 1.230 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -7.343 -1.864 1.564 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -6.330 -2.409 2.886 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -7.037 -0.739 4.278 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -6.900 0.485 3.031 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -9.063 -0.398 2.015 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -9.215 -1.478 3.387 1.00 0.00 H new ATOM 0 HE ARG A 55 -8.796 1.157 4.425 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -11.227 -0.658 2.587 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -12.575 0.319 3.176 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -10.538 2.422 5.185 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -12.184 2.068 4.651 1.00 0.00 H new ATOM 853 N VAL A 56 -3.739 0.429 2.724 1.00 0.00 N ATOM 854 CA VAL A 56 -2.656 0.711 3.650 1.00 0.00 C ATOM 855 C VAL A 56 -3.083 1.830 4.603 1.00 0.00 C ATOM 856 O VAL A 56 -4.180 2.372 4.477 1.00 0.00 O ATOM 857 CB VAL A 56 -1.378 1.042 2.875 1.00 0.00 C ATOM 858 CG1 VAL A 56 -1.096 -0.016 1.807 1.00 0.00 C ATOM 859 CG2 VAL A 56 -1.458 2.439 2.257 1.00 0.00 C ATOM 0 H VAL A 56 -4.040 1.226 2.163 1.00 0.00 H new ATOM 0 HA VAL A 56 -2.435 -0.167 4.257 1.00 0.00 H new ATOM 0 HB VAL A 56 -0.547 1.036 3.580 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -0.183 0.243 1.271 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -0.974 -0.989 2.282 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -1.929 -0.056 1.106 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -0.538 2.649 1.712 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -2.304 2.486 1.572 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -1.589 3.179 3.046 1.00 0.00 H new ATOM 869 N LYS A 57 -2.194 2.142 5.535 1.00 0.00 N ATOM 870 CA LYS A 57 -2.466 3.186 6.508 1.00 0.00 C ATOM 871 C LYS A 57 -1.373 4.253 6.424 1.00 0.00 C ATOM 872 O LYS A 57 -0.191 3.948 6.574 1.00 0.00 O ATOM 873 CB LYS A 57 -2.633 2.585 7.905 1.00 0.00 C ATOM 874 CG LYS A 57 -2.849 3.681 8.951 1.00 0.00 C ATOM 875 CD LYS A 57 -1.784 3.611 10.047 1.00 0.00 C ATOM 876 CE LYS A 57 -1.857 4.835 10.961 1.00 0.00 C ATOM 877 NZ LYS A 57 -3.078 4.787 11.796 1.00 0.00 N ATOM 0 H LYS A 57 -1.285 1.690 5.637 1.00 0.00 H new ATOM 0 HA LYS A 57 -3.411 3.680 6.283 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -3.480 1.899 7.911 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -1.749 2.001 8.162 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -2.817 4.659 8.470 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -3.839 3.576 9.394 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -1.922 2.704 10.636 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -0.794 3.549 9.594 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -0.974 4.873 11.599 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -1.855 5.745 10.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -3.103 5.617 12.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -3.918 4.790 11.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -3.072 3.920 12.370 1.00 0.00 H new ATOM 891 N HIS A 58 -1.807 5.481 6.184 1.00 0.00 N ATOM 892 CA HIS A 58 -0.880 6.595 6.077 1.00 0.00 C ATOM 893 C HIS A 58 -0.336 6.944 7.464 1.00 0.00 C ATOM 894 O HIS A 58 -1.100 7.275 8.369 1.00 0.00 O ATOM 895 CB HIS A 58 -1.540 7.787 5.382 1.00 0.00 C ATOM 896 CG HIS A 58 -0.585 8.635 4.578 1.00 0.00 C ATOM 897 ND1 HIS A 58 0.258 9.568 5.155 1.00 0.00 N ATOM 898 CD2 HIS A 58 -0.348 8.681 3.235 1.00 0.00 C ATOM 899 CE1 HIS A 58 0.966 10.145 4.195 1.00 0.00 C ATOM 900 NE2 HIS A 58 0.589 9.594 3.005 1.00 0.00 N ATOM 0 H HIS A 58 -2.789 5.730 6.061 1.00 0.00 H new ATOM 0 HA HIS A 58 -0.033 6.309 5.453 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.327 7.420 4.723 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -2.020 8.413 6.134 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -0.839 8.077 2.486 1.00 0.00 H new ATOM 0 HE1 HIS A 58 1.710 10.916 4.331 1.00 0.00 H new ATOM 0 HE2 HIS A 58 0.965 9.842 2.090 1.00 0.00 H new ATOM 908 N HIS A 59 0.980 6.859 7.587 1.00 0.00 N ATOM 909 CA HIS A 59 1.635 7.161 8.848 1.00 0.00 C ATOM 910 C HIS A 59 1.363 8.617 9.232 1.00 0.00 C ATOM 911 O HIS A 59 0.789 8.888 10.285 1.00 0.00 O ATOM 912 CB HIS A 59 3.129 6.837 8.776 1.00 0.00 C ATOM 913 CG HIS A 59 3.929 7.363 9.944 1.00 0.00 C ATOM 914 ND1 HIS A 59 5.100 8.084 9.786 1.00 0.00 N ATOM 915 CD2 HIS A 59 3.714 7.267 11.287 1.00 0.00 C ATOM 916 CE1 HIS A 59 5.560 8.402 10.987 1.00 0.00 C ATOM 917 NE2 HIS A 59 4.700 7.894 11.916 1.00 0.00 N ATOM 0 H HIS A 59 1.611 6.585 6.834 1.00 0.00 H new ATOM 0 HA HIS A 59 1.223 6.530 9.636 1.00 0.00 H new ATOM 0 HB2 HIS A 59 3.253 5.756 8.721 1.00 0.00 H new ATOM 0 HB3 HIS A 59 3.536 7.252 7.854 1.00 0.00 H new ATOM 0 HD2 HIS A 59 2.882 6.766 11.759 1.00 0.00 H new ATOM 0 HE1 HIS A 59 6.458 8.965 11.194 1.00 0.00 H new ATOM 0 HE2 HIS A 59 4.799 7.982 12.927 1.00 0.00 H new ATOM 925 N THR A 60 1.787 9.516 8.355 1.00 0.00 N ATOM 926 CA THR A 60 1.596 10.937 8.589 1.00 0.00 C ATOM 927 C THR A 60 0.106 11.263 8.704 1.00 0.00 C ATOM 928 O THR A 60 -0.359 11.696 9.758 1.00 0.00 O ATOM 929 CB THR A 60 2.299 11.700 7.464 1.00 0.00 C ATOM 930 OG1 THR A 60 3.686 11.539 7.750 1.00 0.00 O ATOM 931 CG2 THR A 60 2.073 13.210 7.550 1.00 0.00 C ATOM 0 H THR A 60 2.262 9.287 7.482 1.00 0.00 H new ATOM 0 HA THR A 60 2.038 11.245 9.537 1.00 0.00 H new ATOM 0 HB THR A 60 1.944 11.335 6.500 1.00 0.00 H new ATOM 0 HG1 THR A 60 4.216 12.002 7.068 1.00 0.00 H new ATOM 0 HG21 THR A 60 2.593 13.703 6.729 1.00 0.00 H new ATOM 0 HG22 THR A 60 1.006 13.423 7.483 1.00 0.00 H new ATOM 0 HG23 THR A 60 2.459 13.582 8.499 1.00 0.00 H new ATOM 939 N SER A 61 -0.603 11.042 7.606 1.00 0.00 N ATOM 940 CA SER A 61 -2.031 11.307 7.571 1.00 0.00 C ATOM 941 C SER A 61 -2.726 10.583 8.726 1.00 0.00 C ATOM 942 O SER A 61 -3.380 11.214 9.555 1.00 0.00 O ATOM 943 CB SER A 61 -2.638 10.877 6.234 1.00 0.00 C ATOM 944 OG SER A 61 -3.127 11.989 5.488 1.00 0.00 O ATOM 0 H SER A 61 -0.215 10.682 6.734 1.00 0.00 H new ATOM 0 HA SER A 61 -2.182 12.381 7.680 1.00 0.00 H new ATOM 0 HB2 SER A 61 -1.886 10.349 5.647 1.00 0.00 H new ATOM 0 HB3 SER A 61 -3.452 10.175 6.414 1.00 0.00 H new ATOM 0 HG SER A 61 -3.358 11.698 4.581 1.00 0.00 H new ATOM 950 N GLY A 62 -2.561 9.268 8.744 1.00 0.00 N ATOM 951 CA GLY A 62 -3.164 8.452 9.784 1.00 0.00 C ATOM 952 C GLY A 62 -4.528 7.919 9.340 1.00 0.00 C ATOM 953 O GLY A 62 -5.271 7.359 10.145 1.00 0.00 O ATOM 0 H GLY A 62 -2.018 8.748 8.055 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -2.505 7.618 10.025 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -3.278 9.042 10.694 1.00 0.00 H new ATOM 957 N GLN A 63 -4.816 8.113 8.062 1.00 0.00 N ATOM 958 CA GLN A 63 -6.077 7.659 7.502 1.00 0.00 C ATOM 959 C GLN A 63 -5.902 6.291 6.838 1.00 0.00 C ATOM 960 O GLN A 63 -4.808 5.729 6.847 1.00 0.00 O ATOM 961 CB GLN A 63 -6.637 8.681 6.510 1.00 0.00 C ATOM 962 CG GLN A 63 -6.452 10.108 7.031 1.00 0.00 C ATOM 963 CD GLN A 63 -6.709 11.133 5.925 1.00 0.00 C ATOM 964 OE1 GLN A 63 -7.787 11.219 5.361 1.00 0.00 O ATOM 965 NE2 GLN A 63 -5.661 11.903 5.648 1.00 0.00 N ATOM 0 H GLN A 63 -4.197 8.579 7.398 1.00 0.00 H new ATOM 0 HA GLN A 63 -6.796 7.558 8.315 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -6.135 8.573 5.549 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -7.696 8.486 6.340 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -7.134 10.287 7.863 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -5.440 10.230 7.417 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -4.787 11.778 6.159 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -5.731 12.619 4.925 1.00 0.00 H new ATOM 974 N GLU A 64 -6.995 5.796 6.278 1.00 0.00 N ATOM 975 CA GLU A 64 -6.976 4.505 5.611 1.00 0.00 C ATOM 976 C GLU A 64 -7.730 4.582 4.282 1.00 0.00 C ATOM 977 O GLU A 64 -8.933 4.837 4.261 1.00 0.00 O ATOM 978 CB GLU A 64 -7.561 3.414 6.511 1.00 0.00 C ATOM 979 CG GLU A 64 -6.725 3.245 7.781 1.00 0.00 C ATOM 980 CD GLU A 64 -7.534 2.556 8.882 1.00 0.00 C ATOM 981 OE1 GLU A 64 -8.384 3.249 9.481 1.00 0.00 O ATOM 982 OE2 GLU A 64 -7.284 1.350 9.100 1.00 0.00 O ATOM 0 H GLU A 64 -7.900 6.266 6.272 1.00 0.00 H new ATOM 0 HA GLU A 64 -5.939 4.241 5.403 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -8.587 3.669 6.778 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -7.598 2.470 5.967 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -5.834 2.659 7.559 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -6.386 4.220 8.130 1.00 0.00 H new ATOM 989 N GLY A 65 -6.992 4.358 3.205 1.00 0.00 N ATOM 990 CA GLY A 65 -7.576 4.399 1.876 1.00 0.00 C ATOM 991 C GLY A 65 -6.994 3.299 0.987 1.00 0.00 C ATOM 992 O GLY A 65 -6.093 2.572 1.402 1.00 0.00 O ATOM 0 H GLY A 65 -5.994 4.147 3.226 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -8.657 4.281 1.946 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -7.391 5.373 1.423 1.00 0.00 H new ATOM 996 N LEU A 66 -7.532 3.210 -0.221 1.00 0.00 N ATOM 997 CA LEU A 66 -7.077 2.211 -1.172 1.00 0.00 C ATOM 998 C LEU A 66 -5.923 2.785 -1.996 1.00 0.00 C ATOM 999 O LEU A 66 -6.047 3.861 -2.579 1.00 0.00 O ATOM 1000 CB LEU A 66 -8.247 1.707 -2.020 1.00 0.00 C ATOM 1001 CG LEU A 66 -9.297 0.872 -1.285 1.00 0.00 C ATOM 1002 CD1 LEU A 66 -10.611 0.831 -2.068 1.00 0.00 C ATOM 1003 CD2 LEU A 66 -8.767 -0.531 -0.981 1.00 0.00 C ATOM 0 H LEU A 66 -8.279 3.814 -0.563 1.00 0.00 H new ATOM 0 HA LEU A 66 -6.691 1.336 -0.649 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -8.744 2.568 -2.466 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -7.846 1.111 -2.839 1.00 0.00 H new ATOM 0 HG LEU A 66 -9.507 1.351 -0.329 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -11.340 0.231 -1.524 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -10.993 1.844 -2.190 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -10.437 0.388 -3.049 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -9.533 -1.104 -0.458 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -8.511 -1.033 -1.914 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -7.879 -0.456 -0.354 1.00 0.00 H new ATOM 1015 N LEU A 67 -4.826 2.042 -2.017 1.00 0.00 N ATOM 1016 CA LEU A 67 -3.651 2.463 -2.760 1.00 0.00 C ATOM 1017 C LEU A 67 -3.529 1.624 -4.033 1.00 0.00 C ATOM 1018 O LEU A 67 -3.861 0.440 -4.034 1.00 0.00 O ATOM 1019 CB LEU A 67 -2.408 2.413 -1.869 1.00 0.00 C ATOM 1020 CG LEU A 67 -1.649 3.731 -1.701 1.00 0.00 C ATOM 1021 CD1 LEU A 67 -0.706 3.671 -0.497 1.00 0.00 C ATOM 1022 CD2 LEU A 67 -0.912 4.108 -2.988 1.00 0.00 C ATOM 0 H LEU A 67 -4.727 1.151 -1.531 1.00 0.00 H new ATOM 0 HA LEU A 67 -3.750 3.503 -3.072 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -2.707 2.061 -0.882 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -1.722 1.671 -2.278 1.00 0.00 H new ATOM 0 HG LEU A 67 -2.375 4.520 -1.503 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -0.179 4.620 -0.400 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -1.283 3.482 0.408 1.00 0.00 H new ATOM 0 HD13 LEU A 67 0.017 2.868 -0.640 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -0.381 5.048 -2.841 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -0.198 3.324 -3.242 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -1.631 4.220 -3.799 1.00 0.00 H new ATOM 1034 N ALA A 68 -3.053 2.271 -5.087 1.00 0.00 N ATOM 1035 CA ALA A 68 -2.883 1.600 -6.364 1.00 0.00 C ATOM 1036 C ALA A 68 -1.758 0.569 -6.248 1.00 0.00 C ATOM 1037 O ALA A 68 -0.603 0.928 -6.022 1.00 0.00 O ATOM 1038 CB ALA A 68 -2.613 2.637 -7.455 1.00 0.00 C ATOM 0 H ALA A 68 -2.780 3.254 -5.082 1.00 0.00 H new ATOM 0 HA ALA A 68 -3.792 1.066 -6.640 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -2.486 2.133 -8.413 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -3.454 3.327 -7.517 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -1.706 3.192 -7.213 1.00 0.00 H new ATOM 1044 N ALA A 69 -2.134 -0.691 -6.408 1.00 0.00 N ATOM 1045 CA ALA A 69 -1.171 -1.776 -6.324 1.00 0.00 C ATOM 1046 C ALA A 69 0.039 -1.447 -7.201 1.00 0.00 C ATOM 1047 O ALA A 69 1.170 -1.788 -6.857 1.00 0.00 O ATOM 1048 CB ALA A 69 -1.844 -3.089 -6.729 1.00 0.00 C ATOM 0 H ALA A 69 -3.093 -0.985 -6.595 1.00 0.00 H new ATOM 0 HA ALA A 69 -0.815 -1.894 -5.301 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -1.122 -3.903 -6.666 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -2.679 -3.292 -6.058 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -2.212 -3.009 -7.752 1.00 0.00 H new ATOM 1054 N GLY A 70 -0.240 -0.787 -8.315 1.00 0.00 N ATOM 1055 CA GLY A 70 0.812 -0.407 -9.243 1.00 0.00 C ATOM 1056 C GLY A 70 1.350 0.988 -8.922 1.00 0.00 C ATOM 1057 O GLY A 70 1.662 1.761 -9.826 1.00 0.00 O ATOM 0 H GLY A 70 -1.179 -0.506 -8.596 1.00 0.00 H new ATOM 0 HA2 GLY A 70 1.623 -1.133 -9.195 1.00 0.00 H new ATOM 0 HA3 GLY A 70 0.427 -0.426 -10.262 1.00 0.00 H new ATOM 1061 N ALA A 71 1.442 1.269 -7.630 1.00 0.00 N ATOM 1062 CA ALA A 71 1.937 2.558 -7.178 1.00 0.00 C ATOM 1063 C ALA A 71 2.609 2.391 -5.813 1.00 0.00 C ATOM 1064 O ALA A 71 2.721 3.350 -5.051 1.00 0.00 O ATOM 1065 CB ALA A 71 0.785 3.563 -7.141 1.00 0.00 C ATOM 0 H ALA A 71 1.182 0.626 -6.882 1.00 0.00 H new ATOM 0 HA ALA A 71 2.685 2.946 -7.869 1.00 0.00 H new ATOM 0 HB1 ALA A 71 1.157 4.530 -6.802 1.00 0.00 H new ATOM 0 HB2 ALA A 71 0.361 3.667 -8.140 1.00 0.00 H new ATOM 0 HB3 ALA A 71 0.015 3.209 -6.455 1.00 0.00 H new ATOM 1071 N LEU A 72 3.039 1.167 -5.547 1.00 0.00 N ATOM 1072 CA LEU A 72 3.697 0.862 -4.287 1.00 0.00 C ATOM 1073 C LEU A 72 5.022 0.152 -4.568 1.00 0.00 C ATOM 1074 O LEU A 72 5.179 -0.490 -5.606 1.00 0.00 O ATOM 1075 CB LEU A 72 2.759 0.075 -3.370 1.00 0.00 C ATOM 1076 CG LEU A 72 1.418 0.739 -3.053 1.00 0.00 C ATOM 1077 CD1 LEU A 72 0.372 -0.303 -2.652 1.00 0.00 C ATOM 1078 CD2 LEU A 72 1.581 1.826 -1.989 1.00 0.00 C ATOM 0 H LEU A 72 2.945 0.374 -6.182 1.00 0.00 H new ATOM 0 HA LEU A 72 3.935 1.780 -3.749 1.00 0.00 H new ATOM 0 HB2 LEU A 72 2.563 -0.894 -3.829 1.00 0.00 H new ATOM 0 HB3 LEU A 72 3.278 -0.117 -2.431 1.00 0.00 H new ATOM 0 HG LEU A 72 1.057 1.227 -3.958 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -0.572 0.195 -2.432 1.00 0.00 H new ATOM 0 HD12 LEU A 72 0.228 -1.008 -3.471 1.00 0.00 H new ATOM 0 HD13 LEU A 72 0.714 -0.840 -1.767 1.00 0.00 H new ATOM 0 HD21 LEU A 72 0.612 2.281 -1.783 1.00 0.00 H new ATOM 0 HD22 LEU A 72 1.976 1.384 -1.074 1.00 0.00 H new ATOM 0 HD23 LEU A 72 2.271 2.589 -2.351 1.00 0.00 H new ATOM 1090 N ARG A 73 5.943 0.290 -3.625 1.00 0.00 N ATOM 1091 CA ARG A 73 7.250 -0.331 -3.758 1.00 0.00 C ATOM 1092 C ARG A 73 7.765 -0.782 -2.390 1.00 0.00 C ATOM 1093 O ARG A 73 7.171 -0.459 -1.362 1.00 0.00 O ATOM 1094 CB ARG A 73 8.258 0.636 -4.382 1.00 0.00 C ATOM 1095 CG ARG A 73 8.429 1.885 -3.515 1.00 0.00 C ATOM 1096 CD ARG A 73 9.855 1.983 -2.970 1.00 0.00 C ATOM 1097 NE ARG A 73 10.236 3.404 -2.803 1.00 0.00 N ATOM 1098 CZ ARG A 73 11.455 3.816 -2.430 1.00 0.00 C ATOM 1099 NH1 ARG A 73 12.419 2.918 -2.182 1.00 0.00 N ATOM 1100 NH2 ARG A 73 11.711 5.125 -2.304 1.00 0.00 N ATOM 0 H ARG A 73 5.810 0.823 -2.766 1.00 0.00 H new ATOM 0 HA ARG A 73 7.141 -1.196 -4.412 1.00 0.00 H new ATOM 0 HB2 ARG A 73 9.220 0.137 -4.501 1.00 0.00 H new ATOM 0 HB3 ARG A 73 7.922 0.924 -5.378 1.00 0.00 H new ATOM 0 HG2 ARG A 73 8.198 2.774 -4.102 1.00 0.00 H new ATOM 0 HG3 ARG A 73 7.721 1.857 -2.687 1.00 0.00 H new ATOM 0 HD2 ARG A 73 9.924 1.464 -2.014 1.00 0.00 H new ATOM 0 HD3 ARG A 73 10.548 1.490 -3.651 1.00 0.00 H new ATOM 0 HE ARG A 73 9.526 4.114 -2.983 1.00 0.00 H new ATOM 0 HH11 ARG A 73 12.224 1.921 -2.277 1.00 0.00 H new ATOM 0 HH12 ARG A 73 13.347 3.231 -1.898 1.00 0.00 H new ATOM 0 HH21 ARG A 73 10.978 5.808 -2.492 1.00 0.00 H new ATOM 0 HH22 ARG A 73 12.639 5.438 -2.020 1.00 0.00 H new ATOM 1114 N GLU A 74 8.864 -1.521 -2.421 1.00 0.00 N ATOM 1115 CA GLU A 74 9.466 -2.019 -1.196 1.00 0.00 C ATOM 1116 C GLU A 74 10.492 -1.017 -0.663 1.00 0.00 C ATOM 1117 O GLU A 74 11.550 -0.829 -1.261 1.00 0.00 O ATOM 1118 CB GLU A 74 10.104 -3.392 -1.417 1.00 0.00 C ATOM 1119 CG GLU A 74 9.993 -4.257 -0.160 1.00 0.00 C ATOM 1120 CD GLU A 74 11.138 -5.270 -0.089 1.00 0.00 C ATOM 1121 OE1 GLU A 74 11.417 -5.886 -1.141 1.00 0.00 O ATOM 1122 OE2 GLU A 74 11.709 -5.405 1.015 1.00 0.00 O ATOM 0 H GLU A 74 9.353 -1.787 -3.275 1.00 0.00 H new ATOM 0 HA GLU A 74 8.680 -2.136 -0.450 1.00 0.00 H new ATOM 0 HB2 GLU A 74 9.615 -3.894 -2.252 1.00 0.00 H new ATOM 0 HB3 GLU A 74 11.153 -3.270 -1.688 1.00 0.00 H new ATOM 0 HG2 GLU A 74 10.009 -3.622 0.726 1.00 0.00 H new ATOM 0 HG3 GLU A 74 9.038 -4.782 -0.158 1.00 0.00 H new ATOM 1129 N ARG A 75 10.143 -0.401 0.457 1.00 0.00 N ATOM 1130 CA ARG A 75 11.020 0.577 1.077 1.00 0.00 C ATOM 1131 C ARG A 75 12.463 0.067 1.084 1.00 0.00 C ATOM 1132 O ARG A 75 12.735 -1.031 1.568 1.00 0.00 O ATOM 1133 CB ARG A 75 10.585 0.875 2.514 1.00 0.00 C ATOM 1134 CG ARG A 75 11.272 2.134 3.045 1.00 0.00 C ATOM 1135 CD ARG A 75 11.011 2.311 4.542 1.00 0.00 C ATOM 1136 NE ARG A 75 11.959 3.297 5.108 1.00 0.00 N ATOM 1137 CZ ARG A 75 12.111 3.526 6.419 1.00 0.00 C ATOM 1138 NH1 ARG A 75 11.379 2.841 7.308 1.00 0.00 N ATOM 1139 NH2 ARG A 75 12.995 4.440 6.842 1.00 0.00 N ATOM 0 H ARG A 75 9.265 -0.560 0.951 1.00 0.00 H new ATOM 0 HA ARG A 75 10.958 1.495 0.493 1.00 0.00 H new ATOM 0 HB2 ARG A 75 9.503 1.004 2.551 1.00 0.00 H new ATOM 0 HB3 ARG A 75 10.827 0.027 3.154 1.00 0.00 H new ATOM 0 HG2 ARG A 75 12.345 2.071 2.864 1.00 0.00 H new ATOM 0 HG3 ARG A 75 10.908 3.007 2.503 1.00 0.00 H new ATOM 0 HD2 ARG A 75 9.986 2.645 4.704 1.00 0.00 H new ATOM 0 HD3 ARG A 75 11.119 1.355 5.054 1.00 0.00 H new ATOM 0 HE ARG A 75 12.532 3.836 4.459 1.00 0.00 H new ATOM 0 HH11 ARG A 75 10.706 2.145 6.986 1.00 0.00 H new ATOM 0 HH12 ARG A 75 11.495 3.015 8.306 1.00 0.00 H new ATOM 0 HH21 ARG A 75 13.552 4.962 6.166 1.00 0.00 H new ATOM 0 HH22 ARG A 75 13.110 4.614 7.840 1.00 0.00 H new