USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 414 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 50 CYS SG : rot 60:sc= -0.23 USER MOD Set 1.2: A 53 CYS SG : rot 180:sc= -0.376 USER MOD Set 1.3: A 66 HIS : no HE2:sc= -1.83 K(o=-4.6,f=-2.7) USER MOD Set 1.4: A 70 CYS SG : rot 123:sc= -2.19 USER MOD Set 2.1: A 18 CYS SG : rot 146:sc= 0.189 USER MOD Set 2.2: A 21 CYS SG : rot -48:sc= -0.831 USER MOD Set 2.3: A 34 HIS : no HD1:sc= -1.31 K(o=-7.7,f=-10) USER MOD Set 2.4: A 39 HIS : no HD1:sc= -5.76! K(o=-7.7!,f=-5.8) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 HIS : no HD1:sc= -0.249 X(o=-0.25,f=-0.66) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc=-0.00335 X(o=-0.0033,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.218 K(o=-0.22,f=-2.3) USER MOD Single : A 33 MET CE :methyl 171:sc= -0.425 (180deg=-0.754) USER MOD Single : A 36 LYS NZ :NH3+ -160:sc= -0.0799 (180deg=-0.712) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= -0.253 K(o=-0.25,f=-4!) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot 180:sc= -0.051 USER MOD Single : A 61 ASN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 MET CE :methyl -175:sc= 0 (180deg=-0.0469) USER MOD Single : A 69 ASN : amide:sc= -0.422 K(o=-0.42,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 193 N TYR A 16 -17.160 5.038 3.761 1.00 0.00 N ATOM 194 CA TYR A 16 -16.294 5.589 2.726 1.00 0.00 C ATOM 195 C TYR A 16 -16.838 5.274 1.336 1.00 0.00 C ATOM 196 O TYR A 16 -16.645 4.176 0.816 1.00 0.00 O ATOM 197 CB TYR A 16 -14.876 5.033 2.869 1.00 0.00 C ATOM 198 CG TYR A 16 -14.283 5.232 4.245 1.00 0.00 C ATOM 199 CD1 TYR A 16 -14.561 4.345 5.278 1.00 0.00 C ATOM 200 CD2 TYR A 16 -13.445 6.307 4.513 1.00 0.00 C ATOM 201 CE1 TYR A 16 -14.022 4.524 6.538 1.00 0.00 C ATOM 202 CE2 TYR A 16 -12.900 6.493 5.769 1.00 0.00 C ATOM 203 CZ TYR A 16 -13.192 5.599 6.778 1.00 0.00 C ATOM 204 OH TYR A 16 -12.652 5.780 8.031 1.00 0.00 O ATOM 0 HA TYR A 16 -16.267 6.672 2.849 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -14.888 3.968 2.638 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -14.231 5.512 2.132 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -15.209 3.501 5.093 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -13.215 7.010 3.726 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -14.249 3.826 7.330 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -12.249 7.334 5.960 1.00 0.00 H new ATOM 0 HH TYR A 16 -12.090 6.583 8.032 1.00 0.00 H new ATOM 214 N ALA A 17 -17.518 6.248 0.740 1.00 0.00 N ATOM 215 CA ALA A 17 -18.089 6.077 -0.591 1.00 0.00 C ATOM 216 C ALA A 17 -17.359 6.940 -1.616 1.00 0.00 C ATOM 217 O ALA A 17 -17.403 8.169 -1.551 1.00 0.00 O ATOM 218 CB ALA A 17 -19.573 6.413 -0.576 1.00 0.00 C ATOM 0 H ALA A 17 -17.687 7.163 1.157 1.00 0.00 H new ATOM 0 HA ALA A 17 -17.967 5.033 -0.881 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -19.986 6.281 -1.576 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -20.089 5.751 0.120 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -19.709 7.448 -0.261 1.00 0.00 H new ATOM 224 N CYS A 18 -16.689 6.289 -2.560 1.00 0.00 N ATOM 225 CA CYS A 18 -15.948 6.996 -3.598 1.00 0.00 C ATOM 226 C CYS A 18 -16.824 8.050 -4.269 1.00 0.00 C ATOM 227 O CYS A 18 -18.033 7.868 -4.411 1.00 0.00 O ATOM 228 CB CYS A 18 -15.428 6.008 -4.645 1.00 0.00 C ATOM 229 SG CYS A 18 -14.027 6.635 -5.627 1.00 0.00 S ATOM 0 H CYS A 18 -16.644 5.272 -2.628 1.00 0.00 H new ATOM 0 HA CYS A 18 -15.102 7.497 -3.128 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -15.124 5.090 -4.143 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -16.243 5.747 -5.320 1.00 0.00 H new ATOM 0 HG CYS A 18 -13.228 5.652 -5.920 1.00 0.00 H new ATOM 234 N SER A 19 -16.205 9.152 -4.679 1.00 0.00 N ATOM 235 CA SER A 19 -16.928 10.237 -5.332 1.00 0.00 C ATOM 236 C SER A 19 -16.916 10.064 -6.847 1.00 0.00 C ATOM 237 O SER A 19 -17.907 10.341 -7.523 1.00 0.00 O ATOM 238 CB SER A 19 -16.312 11.587 -4.956 1.00 0.00 C ATOM 239 OG SER A 19 -16.777 12.025 -3.692 1.00 0.00 O ATOM 0 H SER A 19 -15.204 9.317 -4.571 1.00 0.00 H new ATOM 0 HA SER A 19 -17.962 10.209 -4.989 1.00 0.00 H new ATOM 0 HB2 SER A 19 -15.225 11.502 -4.938 1.00 0.00 H new ATOM 0 HB3 SER A 19 -16.561 12.328 -5.715 1.00 0.00 H new ATOM 0 HG SER A 19 -16.368 12.888 -3.474 1.00 0.00 H new ATOM 245 N HIS A 20 -15.786 9.604 -7.375 1.00 0.00 N ATOM 246 CA HIS A 20 -15.643 9.393 -8.811 1.00 0.00 C ATOM 247 C HIS A 20 -16.635 8.344 -9.307 1.00 0.00 C ATOM 248 O HIS A 20 -17.240 8.500 -10.368 1.00 0.00 O ATOM 249 CB HIS A 20 -14.216 8.959 -9.145 1.00 0.00 C ATOM 250 CG HIS A 20 -13.279 10.106 -9.370 1.00 0.00 C ATOM 251 ND1 HIS A 20 -13.161 11.164 -8.494 1.00 0.00 N ATOM 252 CD2 HIS A 20 -12.411 10.355 -10.378 1.00 0.00 C ATOM 253 CE1 HIS A 20 -12.262 12.016 -8.955 1.00 0.00 C ATOM 254 NE2 HIS A 20 -11.792 11.548 -10.096 1.00 0.00 N ATOM 0 H HIS A 20 -14.956 9.370 -6.830 1.00 0.00 H new ATOM 0 HA HIS A 20 -15.855 10.336 -9.315 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -13.833 8.342 -8.332 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -14.234 8.335 -10.038 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -12.237 9.732 -11.243 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -11.963 12.938 -8.479 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -11.084 11.999 -10.675 1.00 0.00 H new ATOM 262 N CYS A 21 -16.796 7.277 -8.533 1.00 0.00 N ATOM 263 CA CYS A 21 -17.713 6.202 -8.893 1.00 0.00 C ATOM 264 C CYS A 21 -18.689 5.915 -7.755 1.00 0.00 C ATOM 265 O CYS A 21 -18.644 6.560 -6.708 1.00 0.00 O ATOM 266 CB CYS A 21 -16.932 4.933 -9.242 1.00 0.00 C ATOM 267 SG CYS A 21 -16.043 4.196 -7.834 1.00 0.00 S ATOM 0 H CYS A 21 -16.303 7.133 -7.652 1.00 0.00 H new ATOM 0 HA CYS A 21 -18.283 6.521 -9.765 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -17.623 4.194 -9.648 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -16.215 5.166 -10.029 1.00 0.00 H new ATOM 0 HG CYS A 21 -15.377 5.121 -7.209 1.00 0.00 H new ATOM 272 N ASP A 22 -19.568 4.943 -7.969 1.00 0.00 N ATOM 273 CA ASP A 22 -20.554 4.569 -6.962 1.00 0.00 C ATOM 274 C ASP A 22 -20.080 3.360 -6.160 1.00 0.00 C ATOM 275 O ASP A 22 -20.805 2.376 -6.012 1.00 0.00 O ATOM 276 CB ASP A 22 -21.899 4.262 -7.623 1.00 0.00 C ATOM 277 CG ASP A 22 -23.060 4.378 -6.654 1.00 0.00 C ATOM 278 OD1 ASP A 22 -23.040 5.300 -5.811 1.00 0.00 O ATOM 279 OD2 ASP A 22 -23.989 3.548 -6.740 1.00 0.00 O ATOM 0 H ASP A 22 -19.618 4.400 -8.831 1.00 0.00 H new ATOM 0 HA ASP A 22 -20.677 5.410 -6.280 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -22.056 4.946 -8.457 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -21.875 3.254 -8.038 1.00 0.00 H new ATOM 284 N LYS A 23 -18.858 3.441 -5.645 1.00 0.00 N ATOM 285 CA LYS A 23 -18.286 2.355 -4.858 1.00 0.00 C ATOM 286 C LYS A 23 -18.127 2.767 -3.398 1.00 0.00 C ATOM 287 O LYS A 23 -17.934 3.944 -3.090 1.00 0.00 O ATOM 288 CB LYS A 23 -16.929 1.941 -5.433 1.00 0.00 C ATOM 289 CG LYS A 23 -17.034 1.119 -6.705 1.00 0.00 C ATOM 290 CD LYS A 23 -17.126 -0.368 -6.403 1.00 0.00 C ATOM 291 CE LYS A 23 -16.933 -1.205 -7.658 1.00 0.00 C ATOM 292 NZ LYS A 23 -16.788 -2.653 -7.342 1.00 0.00 N ATOM 0 H LYS A 23 -18.244 4.248 -5.759 1.00 0.00 H new ATOM 0 HA LYS A 23 -18.968 1.506 -4.906 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -16.341 2.836 -5.636 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -16.386 1.367 -4.683 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -17.913 1.431 -7.270 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -16.165 1.310 -7.335 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -16.371 -0.638 -5.665 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -18.097 -0.591 -5.961 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -17.784 -1.062 -8.324 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -16.048 -0.860 -8.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -16.658 -3.189 -8.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -15.961 -2.793 -6.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -17.643 -2.989 -6.855 1.00 0.00 H new ATOM 306 N THR A 24 -18.207 1.790 -2.500 1.00 0.00 N ATOM 307 CA THR A 24 -18.072 2.050 -1.072 1.00 0.00 C ATOM 308 C THR A 24 -17.074 1.093 -0.431 1.00 0.00 C ATOM 309 O THR A 24 -16.821 0.005 -0.949 1.00 0.00 O ATOM 310 CB THR A 24 -19.425 1.925 -0.347 1.00 0.00 C ATOM 311 OG1 THR A 24 -19.986 0.628 -0.579 1.00 0.00 O ATOM 312 CG2 THR A 24 -20.395 2.995 -0.823 1.00 0.00 C ATOM 0 H THR A 24 -18.365 0.810 -2.737 1.00 0.00 H new ATOM 0 HA THR A 24 -17.708 3.072 -0.970 1.00 0.00 H new ATOM 0 HB THR A 24 -19.254 2.061 0.721 1.00 0.00 H new ATOM 0 HG1 THR A 24 -20.845 0.555 -0.114 1.00 0.00 H new ATOM 0 HG21 THR A 24 -21.343 2.886 -0.297 1.00 0.00 H new ATOM 0 HG22 THR A 24 -19.978 3.981 -0.619 1.00 0.00 H new ATOM 0 HG23 THR A 24 -20.560 2.886 -1.895 1.00 0.00 H new ATOM 320 N PHE A 25 -16.510 1.504 0.700 1.00 0.00 N ATOM 321 CA PHE A 25 -15.539 0.682 1.413 1.00 0.00 C ATOM 322 C PHE A 25 -15.593 0.954 2.913 1.00 0.00 C ATOM 323 O PHE A 25 -15.825 2.084 3.342 1.00 0.00 O ATOM 324 CB PHE A 25 -14.127 0.950 0.886 1.00 0.00 C ATOM 325 CG PHE A 25 -14.055 1.049 -0.611 1.00 0.00 C ATOM 326 CD1 PHE A 25 -14.463 2.201 -1.264 1.00 0.00 C ATOM 327 CD2 PHE A 25 -13.580 -0.012 -1.366 1.00 0.00 C ATOM 328 CE1 PHE A 25 -14.397 2.295 -2.641 1.00 0.00 C ATOM 329 CE2 PHE A 25 -13.512 0.076 -2.744 1.00 0.00 C ATOM 330 CZ PHE A 25 -13.922 1.230 -3.382 1.00 0.00 C ATOM 0 H PHE A 25 -16.709 2.401 1.142 1.00 0.00 H new ATOM 0 HA PHE A 25 -15.791 -0.364 1.242 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -13.755 1.877 1.322 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -13.465 0.152 1.222 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -14.837 3.036 -0.690 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -13.259 -0.917 -0.872 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -14.716 3.200 -3.137 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -13.139 -0.757 -3.321 1.00 0.00 H new ATOM 0 HZ PHE A 25 -13.871 1.300 -4.459 1.00 0.00 H new ATOM 340 N ARG A 26 -15.379 -0.092 3.706 1.00 0.00 N ATOM 341 CA ARG A 26 -15.406 0.033 5.158 1.00 0.00 C ATOM 342 C ARG A 26 -14.145 0.725 5.668 1.00 0.00 C ATOM 343 O ARG A 26 -14.209 1.579 6.551 1.00 0.00 O ATOM 344 CB ARG A 26 -15.541 -1.346 5.807 1.00 0.00 C ATOM 345 CG ARG A 26 -14.449 -2.321 5.399 1.00 0.00 C ATOM 346 CD ARG A 26 -14.936 -3.760 5.459 1.00 0.00 C ATOM 347 NE ARG A 26 -13.840 -4.700 5.680 1.00 0.00 N ATOM 348 CZ ARG A 26 -13.927 -6.002 5.431 1.00 0.00 C ATOM 349 NH1 ARG A 26 -15.052 -6.515 4.954 1.00 0.00 N ATOM 350 NH2 ARG A 26 -12.886 -6.793 5.658 1.00 0.00 N ATOM 0 H ARG A 26 -15.185 -1.034 3.367 1.00 0.00 H new ATOM 0 HA ARG A 26 -16.269 0.641 5.429 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -15.527 -1.231 6.891 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -16.511 -1.769 5.544 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -14.114 -2.091 4.388 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -13.587 -2.200 6.056 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -15.668 -3.862 6.260 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -15.445 -4.009 4.528 1.00 0.00 H new ATOM 0 HE ARG A 26 -12.960 -4.337 6.046 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -15.854 -5.910 4.777 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -15.116 -7.515 4.764 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -12.018 -6.401 6.024 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -12.954 -7.793 5.467 1.00 0.00 H new ATOM 364 N GLN A 27 -13.001 0.349 5.105 1.00 0.00 N ATOM 365 CA GLN A 27 -11.726 0.933 5.504 1.00 0.00 C ATOM 366 C GLN A 27 -11.252 1.957 4.478 1.00 0.00 C ATOM 367 O GLN A 27 -11.265 1.698 3.274 1.00 0.00 O ATOM 368 CB GLN A 27 -10.671 -0.161 5.675 1.00 0.00 C ATOM 369 CG GLN A 27 -10.920 -1.064 6.872 1.00 0.00 C ATOM 370 CD GLN A 27 -9.705 -1.892 7.242 1.00 0.00 C ATOM 371 OE1 GLN A 27 -9.693 -3.111 7.066 1.00 0.00 O ATOM 372 NE2 GLN A 27 -8.674 -1.233 7.758 1.00 0.00 N ATOM 0 H GLN A 27 -12.931 -0.357 4.372 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.870 1.441 6.458 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -10.641 -0.770 4.771 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.691 0.304 5.779 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -11.214 -0.455 7.727 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -11.755 -1.729 6.653 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -8.727 -0.223 7.886 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.829 -1.737 8.026 1.00 0.00 H new ATOM 381 N LYS A 28 -10.832 3.121 4.961 1.00 0.00 N ATOM 382 CA LYS A 28 -10.353 4.185 4.087 1.00 0.00 C ATOM 383 C LYS A 28 -9.235 3.681 3.179 1.00 0.00 C ATOM 384 O LYS A 28 -9.059 4.174 2.066 1.00 0.00 O ATOM 385 CB LYS A 28 -9.854 5.370 4.918 1.00 0.00 C ATOM 386 CG LYS A 28 -8.762 5.002 5.907 1.00 0.00 C ATOM 387 CD LYS A 28 -7.916 6.208 6.279 1.00 0.00 C ATOM 388 CE LYS A 28 -7.124 5.963 7.554 1.00 0.00 C ATOM 389 NZ LYS A 28 -7.962 6.146 8.771 1.00 0.00 N ATOM 0 H LYS A 28 -10.814 3.352 5.954 1.00 0.00 H new ATOM 0 HA LYS A 28 -11.185 4.511 3.463 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -9.479 6.142 4.246 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -10.695 5.801 5.462 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -9.211 4.581 6.806 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -8.126 4.229 5.476 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -7.231 6.439 5.463 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -8.559 7.078 6.411 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -6.719 4.951 7.541 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -6.275 6.646 7.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -7.386 5.970 9.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.328 7.119 8.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.758 5.477 8.748 1.00 0.00 H new ATOM 403 N GLN A 29 -8.486 2.696 3.663 1.00 0.00 N ATOM 404 CA GLN A 29 -7.386 2.125 2.893 1.00 0.00 C ATOM 405 C GLN A 29 -7.893 1.515 1.591 1.00 0.00 C ATOM 406 O GLN A 29 -7.260 1.649 0.542 1.00 0.00 O ATOM 407 CB GLN A 29 -6.656 1.063 3.718 1.00 0.00 C ATOM 408 CG GLN A 29 -5.598 0.305 2.932 1.00 0.00 C ATOM 409 CD GLN A 29 -4.407 1.170 2.570 1.00 0.00 C ATOM 410 OE1 GLN A 29 -4.354 2.350 2.919 1.00 0.00 O ATOM 411 NE2 GLN A 29 -3.444 0.587 1.867 1.00 0.00 N ATOM 0 H GLN A 29 -8.620 2.277 4.583 1.00 0.00 H new ATOM 0 HA GLN A 29 -6.690 2.928 2.650 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -6.186 1.542 4.577 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.385 0.353 4.108 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -5.257 -0.548 3.518 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.044 -0.092 2.020 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -3.530 -0.394 1.600 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -2.618 1.119 1.594 1.00 0.00 H new ATOM 420 N LEU A 30 -9.037 0.843 1.663 1.00 0.00 N ATOM 421 CA LEU A 30 -9.629 0.211 0.489 1.00 0.00 C ATOM 422 C LEU A 30 -10.030 1.256 -0.548 1.00 0.00 C ATOM 423 O LEU A 30 -9.718 1.122 -1.732 1.00 0.00 O ATOM 424 CB LEU A 30 -10.850 -0.618 0.893 1.00 0.00 C ATOM 425 CG LEU A 30 -10.573 -2.065 1.301 1.00 0.00 C ATOM 426 CD1 LEU A 30 -9.667 -2.112 2.522 1.00 0.00 C ATOM 427 CD2 LEU A 30 -11.877 -2.800 1.575 1.00 0.00 C ATOM 0 H LEU A 30 -9.573 0.722 2.522 1.00 0.00 H new ATOM 0 HA LEU A 30 -8.882 -0.447 0.045 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -11.346 -0.116 1.723 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -11.552 -0.625 0.059 1.00 0.00 H new ATOM 0 HG LEU A 30 -10.063 -2.563 0.476 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -9.481 -3.150 2.797 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -8.721 -1.623 2.292 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -10.149 -1.597 3.353 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -11.661 -3.829 1.864 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -12.413 -2.301 2.382 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -12.492 -2.798 0.675 1.00 0.00 H new ATOM 439 N LEU A 31 -10.720 2.297 -0.095 1.00 0.00 N ATOM 440 CA LEU A 31 -11.162 3.366 -0.983 1.00 0.00 C ATOM 441 C LEU A 31 -9.970 4.145 -1.532 1.00 0.00 C ATOM 442 O LEU A 31 -10.068 4.797 -2.572 1.00 0.00 O ATOM 443 CB LEU A 31 -12.107 4.314 -0.242 1.00 0.00 C ATOM 444 CG LEU A 31 -12.369 5.662 -0.914 1.00 0.00 C ATOM 445 CD1 LEU A 31 -12.935 5.461 -2.311 1.00 0.00 C ATOM 446 CD2 LEU A 31 -13.313 6.504 -0.069 1.00 0.00 C ATOM 0 H LEU A 31 -10.985 2.423 0.882 1.00 0.00 H new ATOM 0 HA LEU A 31 -11.694 2.913 -1.820 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -13.062 3.808 -0.104 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -11.698 4.499 0.751 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.421 6.193 -1.002 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -13.115 6.431 -2.774 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -12.223 4.898 -2.914 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -13.873 4.910 -2.248 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -13.488 7.460 -0.562 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -14.260 5.979 0.051 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -12.868 6.678 0.911 1.00 0.00 H new ATOM 458 N ASP A 32 -8.847 4.071 -0.827 1.00 0.00 N ATOM 459 CA ASP A 32 -7.635 4.766 -1.246 1.00 0.00 C ATOM 460 C ASP A 32 -6.938 4.013 -2.374 1.00 0.00 C ATOM 461 O ASP A 32 -6.515 4.610 -3.364 1.00 0.00 O ATOM 462 CB ASP A 32 -6.682 4.932 -0.061 1.00 0.00 C ATOM 463 CG ASP A 32 -5.616 5.980 -0.317 1.00 0.00 C ATOM 464 OD1 ASP A 32 -5.978 7.111 -0.703 1.00 0.00 O ATOM 465 OD2 ASP A 32 -4.421 5.669 -0.133 1.00 0.00 O ATOM 0 H ASP A 32 -8.750 3.537 0.037 1.00 0.00 H new ATOM 0 HA ASP A 32 -7.920 5.751 -1.614 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -7.254 5.208 0.825 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -6.204 3.976 0.153 1.00 0.00 H new ATOM 470 N MET A 33 -6.821 2.698 -2.217 1.00 0.00 N ATOM 471 CA MET A 33 -6.175 1.863 -3.223 1.00 0.00 C ATOM 472 C MET A 33 -7.083 1.672 -4.434 1.00 0.00 C ATOM 473 O MET A 33 -6.615 1.637 -5.573 1.00 0.00 O ATOM 474 CB MET A 33 -5.806 0.503 -2.627 1.00 0.00 C ATOM 475 CG MET A 33 -7.012 -0.350 -2.268 1.00 0.00 C ATOM 476 SD MET A 33 -6.578 -2.075 -1.971 1.00 0.00 S ATOM 477 CE MET A 33 -8.071 -2.899 -2.521 1.00 0.00 C ATOM 0 H MET A 33 -7.165 2.188 -1.403 1.00 0.00 H new ATOM 0 HA MET A 33 -5.265 2.367 -3.549 1.00 0.00 H new ATOM 0 HB2 MET A 33 -5.186 -0.041 -3.340 1.00 0.00 H new ATOM 0 HB3 MET A 33 -5.202 0.659 -1.733 1.00 0.00 H new ATOM 0 HG2 MET A 33 -7.490 0.059 -1.378 1.00 0.00 H new ATOM 0 HG3 MET A 33 -7.743 -0.297 -3.075 1.00 0.00 H new ATOM 0 HE1 MET A 33 -7.902 -3.975 -2.551 1.00 0.00 H new ATOM 0 HE2 MET A 33 -8.884 -2.678 -1.830 1.00 0.00 H new ATOM 0 HE3 MET A 33 -8.336 -2.545 -3.517 1.00 0.00 H new ATOM 487 N HIS A 34 -8.381 1.547 -4.182 1.00 0.00 N ATOM 488 CA HIS A 34 -9.354 1.359 -5.252 1.00 0.00 C ATOM 489 C HIS A 34 -9.214 2.448 -6.311 1.00 0.00 C ATOM 490 O HIS A 34 -9.095 2.159 -7.502 1.00 0.00 O ATOM 491 CB HIS A 34 -10.774 1.361 -4.686 1.00 0.00 C ATOM 492 CG HIS A 34 -11.800 1.883 -5.644 1.00 0.00 C ATOM 493 ND1 HIS A 34 -12.501 1.073 -6.512 1.00 0.00 N ATOM 494 CD2 HIS A 34 -12.244 3.143 -5.867 1.00 0.00 C ATOM 495 CE1 HIS A 34 -13.330 1.811 -7.228 1.00 0.00 C ATOM 496 NE2 HIS A 34 -13.193 3.071 -6.856 1.00 0.00 N ATOM 0 H HIS A 34 -8.784 1.572 -3.245 1.00 0.00 H new ATOM 0 HA HIS A 34 -9.160 0.394 -5.720 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -11.042 0.345 -4.397 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -10.794 1.966 -3.780 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -11.913 4.038 -5.361 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -14.005 1.446 -7.988 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -13.709 3.862 -7.241 1.00 0.00 H new ATOM 504 N PHE A 35 -9.229 3.701 -5.869 1.00 0.00 N ATOM 505 CA PHE A 35 -9.105 4.834 -6.779 1.00 0.00 C ATOM 506 C PHE A 35 -7.816 4.742 -7.591 1.00 0.00 C ATOM 507 O PHE A 35 -7.842 4.745 -8.822 1.00 0.00 O ATOM 508 CB PHE A 35 -9.135 6.149 -5.997 1.00 0.00 C ATOM 509 CG PHE A 35 -9.144 7.368 -6.874 1.00 0.00 C ATOM 510 CD1 PHE A 35 -8.014 7.733 -7.588 1.00 0.00 C ATOM 511 CD2 PHE A 35 -10.283 8.149 -6.986 1.00 0.00 C ATOM 512 CE1 PHE A 35 -8.019 8.855 -8.395 1.00 0.00 C ATOM 513 CE2 PHE A 35 -10.295 9.272 -7.792 1.00 0.00 C ATOM 514 CZ PHE A 35 -9.162 9.624 -8.499 1.00 0.00 C ATOM 0 H PHE A 35 -9.326 3.958 -4.887 1.00 0.00 H new ATOM 0 HA PHE A 35 -9.950 4.809 -7.467 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -10.019 6.163 -5.360 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -8.267 6.191 -5.339 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -7.119 7.134 -7.513 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -11.172 7.877 -6.437 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -7.130 9.130 -8.944 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -11.189 9.873 -7.869 1.00 0.00 H new ATOM 0 HZ PHE A 35 -9.170 10.499 -9.132 1.00 0.00 H new ATOM 524 N LYS A 36 -6.689 4.659 -6.892 1.00 0.00 N ATOM 525 CA LYS A 36 -5.389 4.565 -7.545 1.00 0.00 C ATOM 526 C LYS A 36 -5.274 3.271 -8.344 1.00 0.00 C ATOM 527 O LYS A 36 -4.293 3.055 -9.056 1.00 0.00 O ATOM 528 CB LYS A 36 -4.267 4.637 -6.507 1.00 0.00 C ATOM 529 CG LYS A 36 -3.872 6.056 -6.136 1.00 0.00 C ATOM 530 CD LYS A 36 -2.406 6.142 -5.745 1.00 0.00 C ATOM 531 CE LYS A 36 -1.522 6.414 -6.952 1.00 0.00 C ATOM 532 NZ LYS A 36 -1.093 5.155 -7.621 1.00 0.00 N ATOM 0 H LYS A 36 -6.650 4.655 -5.873 1.00 0.00 H new ATOM 0 HA LYS A 36 -5.294 5.406 -8.232 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -4.582 4.109 -5.607 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -3.392 4.114 -6.893 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -4.065 6.720 -6.978 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -4.491 6.403 -5.309 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -2.271 6.934 -5.008 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -2.100 5.210 -5.271 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -2.062 7.038 -7.664 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -0.643 6.976 -6.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -0.251 5.340 -8.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -0.866 4.439 -6.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -1.862 4.805 -8.227 1.00 0.00 H new ATOM 546 N ARG A 37 -6.282 2.414 -8.222 1.00 0.00 N ATOM 547 CA ARG A 37 -6.294 1.141 -8.933 1.00 0.00 C ATOM 548 C ARG A 37 -7.105 1.246 -10.222 1.00 0.00 C ATOM 549 O ARG A 37 -6.573 1.070 -11.318 1.00 0.00 O ATOM 550 CB ARG A 37 -6.871 0.040 -8.043 1.00 0.00 C ATOM 551 CG ARG A 37 -6.840 -1.339 -8.681 1.00 0.00 C ATOM 552 CD ARG A 37 -7.850 -2.275 -8.035 1.00 0.00 C ATOM 553 NE ARG A 37 -7.351 -2.838 -6.783 1.00 0.00 N ATOM 554 CZ ARG A 37 -7.827 -3.952 -6.238 1.00 0.00 C ATOM 555 NH1 ARG A 37 -8.807 -4.619 -6.832 1.00 0.00 N ATOM 556 NH2 ARG A 37 -7.321 -4.402 -5.096 1.00 0.00 N ATOM 0 H ARG A 37 -7.101 2.578 -7.637 1.00 0.00 H new ATOM 0 HA ARG A 37 -5.266 0.888 -9.190 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -6.312 0.011 -7.108 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -7.901 0.291 -7.791 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -7.052 -1.253 -9.747 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -5.840 -1.762 -8.588 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -8.777 -1.733 -7.845 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -8.089 -3.083 -8.726 1.00 0.00 H new ATOM 0 HE ARG A 37 -6.596 -2.349 -6.301 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -9.198 -4.277 -7.710 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -9.170 -5.474 -6.411 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -6.566 -3.892 -4.637 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -7.687 -5.257 -4.678 1.00 0.00 H new ATOM 570 N TYR A 38 -8.394 1.532 -10.081 1.00 0.00 N ATOM 571 CA TYR A 38 -9.279 1.657 -11.233 1.00 0.00 C ATOM 572 C TYR A 38 -9.059 2.987 -11.948 1.00 0.00 C ATOM 573 O TYR A 38 -8.600 3.023 -13.090 1.00 0.00 O ATOM 574 CB TYR A 38 -10.740 1.537 -10.796 1.00 0.00 C ATOM 575 CG TYR A 38 -11.173 0.115 -10.517 1.00 0.00 C ATOM 576 CD1 TYR A 38 -10.590 -0.621 -9.493 1.00 0.00 C ATOM 577 CD2 TYR A 38 -12.164 -0.492 -11.278 1.00 0.00 C ATOM 578 CE1 TYR A 38 -10.981 -1.920 -9.234 1.00 0.00 C ATOM 579 CE2 TYR A 38 -12.563 -1.791 -11.025 1.00 0.00 C ATOM 580 CZ TYR A 38 -11.969 -2.501 -10.003 1.00 0.00 C ATOM 581 OH TYR A 38 -12.363 -3.794 -9.749 1.00 0.00 O ATOM 0 H TYR A 38 -8.850 1.682 -9.181 1.00 0.00 H new ATOM 0 HA TYR A 38 -9.046 0.849 -11.927 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -10.893 2.137 -9.899 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -11.379 1.957 -11.573 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -9.817 -0.169 -8.889 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -12.630 0.060 -12.081 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -10.516 -2.478 -8.434 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -13.336 -2.248 -11.625 1.00 0.00 H new ATOM 0 HH TYR A 38 -13.068 -4.051 -10.379 1.00 0.00 H new ATOM 591 N HIS A 39 -9.388 4.079 -11.266 1.00 0.00 N ATOM 592 CA HIS A 39 -9.226 5.413 -11.834 1.00 0.00 C ATOM 593 C HIS A 39 -7.786 5.640 -12.285 1.00 0.00 C ATOM 594 O HIS A 39 -7.494 6.594 -13.006 1.00 0.00 O ATOM 595 CB HIS A 39 -9.627 6.478 -10.813 1.00 0.00 C ATOM 596 CG HIS A 39 -11.057 6.384 -10.380 1.00 0.00 C ATOM 597 ND1 HIS A 39 -12.113 6.372 -11.268 1.00 0.00 N ATOM 598 CD2 HIS A 39 -11.605 6.296 -9.146 1.00 0.00 C ATOM 599 CE1 HIS A 39 -13.248 6.282 -10.598 1.00 0.00 C ATOM 600 NE2 HIS A 39 -12.967 6.234 -9.308 1.00 0.00 N ATOM 0 H HIS A 39 -9.768 4.067 -10.320 1.00 0.00 H new ATOM 0 HA HIS A 39 -9.878 5.492 -12.704 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -8.984 6.390 -9.937 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -9.450 7.465 -11.241 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -11.070 6.278 -8.208 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -14.237 6.253 -11.031 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -13.651 6.162 -8.555 1.00 0.00 H new ATOM 608 N ASP A 40 -6.891 4.758 -11.854 1.00 0.00 N ATOM 609 CA ASP A 40 -5.481 4.862 -12.213 1.00 0.00 C ATOM 610 C ASP A 40 -4.853 3.479 -12.356 1.00 0.00 C ATOM 611 O ASP A 40 -4.754 2.713 -11.396 1.00 0.00 O ATOM 612 CB ASP A 40 -4.723 5.674 -11.161 1.00 0.00 C ATOM 613 CG ASP A 40 -5.103 7.141 -11.178 1.00 0.00 C ATOM 614 OD1 ASP A 40 -4.800 7.820 -12.181 1.00 0.00 O ATOM 615 OD2 ASP A 40 -5.702 7.611 -10.188 1.00 0.00 O ATOM 0 H ASP A 40 -7.116 3.963 -11.256 1.00 0.00 H new ATOM 0 HA ASP A 40 -5.413 5.373 -13.173 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -4.925 5.261 -10.173 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -3.651 5.577 -11.334 1.00 0.00 H new ATOM 620 N PRO A 41 -4.420 3.149 -13.581 1.00 0.00 N ATOM 621 CA PRO A 41 -3.795 1.857 -13.879 1.00 0.00 C ATOM 622 C PRO A 41 -2.413 1.722 -13.247 1.00 0.00 C ATOM 623 O PRO A 41 -1.727 0.720 -13.442 1.00 0.00 O ATOM 624 CB PRO A 41 -3.686 1.858 -15.405 1.00 0.00 C ATOM 625 CG PRO A 41 -3.650 3.299 -15.782 1.00 0.00 C ATOM 626 CD PRO A 41 -4.505 4.012 -14.771 1.00 0.00 C ATOM 0 HA PRO A 41 -4.373 1.024 -13.480 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.787 1.339 -15.738 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -4.535 1.350 -15.863 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.629 3.681 -15.769 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -4.033 3.448 -16.792 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.133 5.016 -14.567 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -5.533 4.118 -15.118 1.00 0.00 H new ATOM 634 N ASN A 42 -2.013 2.737 -12.489 1.00 0.00 N ATOM 635 CA ASN A 42 -0.712 2.732 -11.828 1.00 0.00 C ATOM 636 C ASN A 42 -0.659 1.662 -10.742 1.00 0.00 C ATOM 637 O ASN A 42 0.196 0.776 -10.769 1.00 0.00 O ATOM 638 CB ASN A 42 -0.419 4.105 -11.222 1.00 0.00 C ATOM 639 CG ASN A 42 -0.486 5.218 -12.250 1.00 0.00 C ATOM 640 OD1 ASN A 42 -1.515 5.876 -12.403 1.00 0.00 O ATOM 641 ND2 ASN A 42 0.614 5.431 -12.963 1.00 0.00 N ATOM 0 H ASN A 42 -2.570 3.574 -12.317 1.00 0.00 H new ATOM 0 HA ASN A 42 0.047 2.504 -12.576 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -1.134 4.307 -10.425 1.00 0.00 H new ATOM 0 HB3 ASN A 42 0.571 4.094 -10.767 1.00 0.00 H new ATOM 0 HD21 ASN A 42 0.628 6.165 -13.671 1.00 0.00 H new ATOM 0 HD22 ASN A 42 1.444 4.861 -12.802 1.00 0.00 H new ATOM 708 N ALA A 47 -0.891 -10.396 -7.930 1.00 0.00 N ATOM 709 CA ALA A 47 -1.672 -11.545 -8.370 1.00 0.00 C ATOM 710 C ALA A 47 -0.772 -12.636 -8.941 1.00 0.00 C ATOM 711 O ALA A 47 -0.235 -12.499 -10.040 1.00 0.00 O ATOM 712 CB ALA A 47 -2.705 -11.117 -9.403 1.00 0.00 C ATOM 0 HA ALA A 47 -2.189 -11.954 -7.502 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -3.281 -11.985 -9.723 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -3.375 -10.379 -8.963 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -2.199 -10.680 -10.264 1.00 0.00 H new ATOM 718 N PHE A 48 -0.610 -13.717 -8.186 1.00 0.00 N ATOM 719 CA PHE A 48 0.228 -14.831 -8.616 1.00 0.00 C ATOM 720 C PHE A 48 -0.562 -16.136 -8.617 1.00 0.00 C ATOM 721 O PHE A 48 -0.905 -16.669 -7.562 1.00 0.00 O ATOM 722 CB PHE A 48 1.448 -14.961 -7.702 1.00 0.00 C ATOM 723 CG PHE A 48 2.324 -13.741 -7.694 1.00 0.00 C ATOM 724 CD1 PHE A 48 1.968 -12.622 -6.958 1.00 0.00 C ATOM 725 CD2 PHE A 48 3.503 -13.713 -8.420 1.00 0.00 C ATOM 726 CE1 PHE A 48 2.771 -11.497 -6.949 1.00 0.00 C ATOM 727 CE2 PHE A 48 4.311 -12.591 -8.415 1.00 0.00 C ATOM 728 CZ PHE A 48 3.945 -11.482 -7.678 1.00 0.00 C ATOM 0 H PHE A 48 -1.048 -13.846 -7.274 1.00 0.00 H new ATOM 0 HA PHE A 48 0.564 -14.629 -9.633 1.00 0.00 H new ATOM 0 HB2 PHE A 48 1.110 -15.163 -6.685 1.00 0.00 H new ATOM 0 HB3 PHE A 48 2.039 -15.821 -8.018 1.00 0.00 H new ATOM 0 HD1 PHE A 48 1.053 -12.629 -6.385 1.00 0.00 H new ATOM 0 HD2 PHE A 48 3.795 -14.578 -8.997 1.00 0.00 H new ATOM 0 HE1 PHE A 48 2.481 -10.631 -6.373 1.00 0.00 H new ATOM 0 HE2 PHE A 48 5.227 -12.582 -8.987 1.00 0.00 H new ATOM 0 HZ PHE A 48 4.575 -10.605 -7.671 1.00 0.00 H new ATOM 738 N VAL A 49 -0.848 -16.647 -9.811 1.00 0.00 N ATOM 739 CA VAL A 49 -1.597 -17.890 -9.952 1.00 0.00 C ATOM 740 C VAL A 49 -0.666 -19.062 -10.240 1.00 0.00 C ATOM 741 O VAL A 49 0.227 -18.968 -11.083 1.00 0.00 O ATOM 742 CB VAL A 49 -2.644 -17.790 -11.077 1.00 0.00 C ATOM 743 CG1 VAL A 49 -3.158 -19.172 -11.452 1.00 0.00 C ATOM 744 CG2 VAL A 49 -3.790 -16.881 -10.660 1.00 0.00 C ATOM 0 H VAL A 49 -0.572 -16.219 -10.695 1.00 0.00 H new ATOM 0 HA VAL A 49 -2.109 -18.061 -9.005 1.00 0.00 H new ATOM 0 HB VAL A 49 -2.167 -17.355 -11.955 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -3.897 -19.082 -12.248 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -2.327 -19.788 -11.796 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -3.619 -19.638 -10.581 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -4.520 -16.822 -11.467 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -4.268 -17.284 -9.767 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -3.404 -15.884 -10.446 1.00 0.00 H new ATOM 754 N CYS A 50 -0.881 -20.168 -9.536 1.00 0.00 N ATOM 755 CA CYS A 50 -0.062 -21.361 -9.716 1.00 0.00 C ATOM 756 C CYS A 50 0.035 -21.737 -11.191 1.00 0.00 C ATOM 757 O CYS A 50 -0.619 -21.133 -12.041 1.00 0.00 O ATOM 758 CB CYS A 50 -0.644 -22.530 -8.918 1.00 0.00 C ATOM 759 SG CYS A 50 0.580 -23.797 -8.455 1.00 0.00 S ATOM 0 H CYS A 50 -1.616 -20.263 -8.835 1.00 0.00 H new ATOM 0 HA CYS A 50 0.940 -21.142 -9.348 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -1.109 -22.142 -8.012 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -1.433 -23.000 -9.505 1.00 0.00 H new ATOM 0 HG CYS A 50 1.508 -23.257 -7.723 1.00 0.00 H new ATOM 764 N SER A 51 0.857 -22.738 -11.488 1.00 0.00 N ATOM 765 CA SER A 51 1.044 -23.193 -12.861 1.00 0.00 C ATOM 766 C SER A 51 0.789 -24.692 -12.976 1.00 0.00 C ATOM 767 O SER A 51 0.599 -25.220 -14.073 1.00 0.00 O ATOM 768 CB SER A 51 2.459 -22.866 -13.341 1.00 0.00 C ATOM 769 OG SER A 51 3.380 -23.861 -12.928 1.00 0.00 O ATOM 0 H SER A 51 1.404 -23.250 -10.796 1.00 0.00 H new ATOM 0 HA SER A 51 0.325 -22.671 -13.492 1.00 0.00 H new ATOM 0 HB2 SER A 51 2.468 -22.786 -14.428 1.00 0.00 H new ATOM 0 HB3 SER A 51 2.765 -21.897 -12.947 1.00 0.00 H new ATOM 0 HG SER A 51 4.277 -23.630 -13.249 1.00 0.00 H new ATOM 775 N LYS A 52 0.785 -25.375 -11.836 1.00 0.00 N ATOM 776 CA LYS A 52 0.552 -26.814 -11.806 1.00 0.00 C ATOM 777 C LYS A 52 -0.941 -27.123 -11.779 1.00 0.00 C ATOM 778 O LYS A 52 -1.409 -28.036 -12.459 1.00 0.00 O ATOM 779 CB LYS A 52 1.235 -27.436 -10.586 1.00 0.00 C ATOM 780 CG LYS A 52 2.690 -27.800 -10.823 1.00 0.00 C ATOM 781 CD LYS A 52 3.148 -28.908 -9.889 1.00 0.00 C ATOM 782 CE LYS A 52 4.622 -29.227 -10.083 1.00 0.00 C ATOM 783 NZ LYS A 52 4.832 -30.270 -11.124 1.00 0.00 N ATOM 0 H LYS A 52 0.941 -24.954 -10.920 1.00 0.00 H new ATOM 0 HA LYS A 52 0.977 -27.245 -12.712 1.00 0.00 H new ATOM 0 HB2 LYS A 52 1.175 -26.738 -9.751 1.00 0.00 H new ATOM 0 HB3 LYS A 52 0.688 -28.332 -10.292 1.00 0.00 H new ATOM 0 HG2 LYS A 52 2.823 -28.117 -11.857 1.00 0.00 H new ATOM 0 HG3 LYS A 52 3.315 -26.919 -10.677 1.00 0.00 H new ATOM 0 HD2 LYS A 52 2.972 -28.610 -8.855 1.00 0.00 H new ATOM 0 HD3 LYS A 52 2.554 -29.804 -10.068 1.00 0.00 H new ATOM 0 HE2 LYS A 52 5.156 -28.320 -10.366 1.00 0.00 H new ATOM 0 HE3 LYS A 52 5.047 -29.566 -9.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 5.850 -30.459 -11.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 4.344 -31.144 -10.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 4.449 -29.937 -12.032 1.00 0.00 H new ATOM 797 N CYS A 53 -1.685 -26.355 -10.989 1.00 0.00 N ATOM 798 CA CYS A 53 -3.126 -26.546 -10.874 1.00 0.00 C ATOM 799 C CYS A 53 -3.879 -25.320 -11.383 1.00 0.00 C ATOM 800 O CYS A 53 -4.817 -25.437 -12.170 1.00 0.00 O ATOM 801 CB CYS A 53 -3.510 -26.826 -9.420 1.00 0.00 C ATOM 802 SG CYS A 53 -3.037 -25.505 -8.258 1.00 0.00 S ATOM 0 H CYS A 53 -1.314 -25.595 -10.419 1.00 0.00 H new ATOM 0 HA CYS A 53 -3.404 -27.403 -11.488 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.588 -26.977 -9.363 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -3.041 -27.758 -9.105 1.00 0.00 H new ATOM 0 HG CYS A 53 -3.405 -25.833 -7.055 1.00 0.00 H new ATOM 807 N GLY A 54 -3.461 -24.143 -10.927 1.00 0.00 N ATOM 808 CA GLY A 54 -4.106 -22.913 -11.346 1.00 0.00 C ATOM 809 C GLY A 54 -4.745 -22.170 -10.189 1.00 0.00 C ATOM 810 O GLY A 54 -5.720 -21.441 -10.372 1.00 0.00 O ATOM 0 H GLY A 54 -2.687 -24.020 -10.275 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -3.372 -22.267 -11.827 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -4.867 -23.141 -12.092 1.00 0.00 H new ATOM 814 N LYS A 55 -4.196 -22.356 -8.993 1.00 0.00 N ATOM 815 CA LYS A 55 -4.718 -21.699 -7.801 1.00 0.00 C ATOM 816 C LYS A 55 -4.260 -20.245 -7.737 1.00 0.00 C ATOM 817 O LYS A 55 -3.342 -19.840 -8.450 1.00 0.00 O ATOM 818 CB LYS A 55 -4.265 -22.444 -6.543 1.00 0.00 C ATOM 819 CG LYS A 55 -5.226 -23.535 -6.104 1.00 0.00 C ATOM 820 CD LYS A 55 -4.685 -24.307 -4.912 1.00 0.00 C ATOM 821 CE LYS A 55 -5.512 -25.552 -4.633 1.00 0.00 C ATOM 822 NZ LYS A 55 -6.868 -25.214 -4.117 1.00 0.00 N ATOM 0 H LYS A 55 -3.389 -22.957 -8.824 1.00 0.00 H new ATOM 0 HA LYS A 55 -5.807 -21.717 -7.854 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -3.285 -22.886 -6.725 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -4.145 -21.728 -5.730 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -6.188 -23.092 -5.846 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -5.403 -24.220 -6.933 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -3.650 -24.591 -5.101 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -4.684 -23.665 -4.031 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -5.607 -26.137 -5.548 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -4.993 -26.178 -3.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -7.400 -26.090 -3.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -6.778 -24.677 -3.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -7.374 -24.638 -4.820 1.00 0.00 H new ATOM 836 N THR A 56 -4.905 -19.464 -6.875 1.00 0.00 N ATOM 837 CA THR A 56 -4.563 -18.056 -6.717 1.00 0.00 C ATOM 838 C THR A 56 -3.887 -17.801 -5.375 1.00 0.00 C ATOM 839 O THR A 56 -4.303 -18.337 -4.347 1.00 0.00 O ATOM 840 CB THR A 56 -5.811 -17.159 -6.828 1.00 0.00 C ATOM 841 OG1 THR A 56 -6.876 -17.701 -6.039 1.00 0.00 O ATOM 842 CG2 THR A 56 -6.259 -17.033 -8.276 1.00 0.00 C ATOM 0 H THR A 56 -5.667 -19.783 -6.276 1.00 0.00 H new ATOM 0 HA THR A 56 -3.872 -17.807 -7.522 1.00 0.00 H new ATOM 0 HB THR A 56 -5.553 -16.167 -6.456 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.665 -17.124 -6.114 1.00 0.00 H new ATOM 0 HG21 THR A 56 -7.141 -16.395 -8.330 1.00 0.00 H new ATOM 0 HG22 THR A 56 -5.457 -16.593 -8.868 1.00 0.00 H new ATOM 0 HG23 THR A 56 -6.500 -18.020 -8.669 1.00 0.00 H new ATOM 850 N PHE A 57 -2.841 -16.981 -5.390 1.00 0.00 N ATOM 851 CA PHE A 57 -2.107 -16.656 -4.174 1.00 0.00 C ATOM 852 C PHE A 57 -1.933 -15.147 -4.030 1.00 0.00 C ATOM 853 O PHE A 57 -2.099 -14.396 -4.992 1.00 0.00 O ATOM 854 CB PHE A 57 -0.738 -17.340 -4.180 1.00 0.00 C ATOM 855 CG PHE A 57 -0.817 -18.838 -4.107 1.00 0.00 C ATOM 856 CD1 PHE A 57 -1.100 -19.586 -5.239 1.00 0.00 C ATOM 857 CD2 PHE A 57 -0.608 -19.498 -2.907 1.00 0.00 C ATOM 858 CE1 PHE A 57 -1.172 -20.965 -5.175 1.00 0.00 C ATOM 859 CE2 PHE A 57 -0.679 -20.877 -2.837 1.00 0.00 C ATOM 860 CZ PHE A 57 -0.962 -21.611 -3.972 1.00 0.00 C ATOM 0 H PHE A 57 -2.483 -16.530 -6.232 1.00 0.00 H new ATOM 0 HA PHE A 57 -2.684 -17.020 -3.324 1.00 0.00 H new ATOM 0 HB2 PHE A 57 -0.203 -17.056 -5.086 1.00 0.00 H new ATOM 0 HB3 PHE A 57 -0.154 -16.973 -3.336 1.00 0.00 H new ATOM 0 HD1 PHE A 57 -1.266 -19.086 -6.182 1.00 0.00 H new ATOM 0 HD2 PHE A 57 -0.387 -18.929 -2.016 1.00 0.00 H new ATOM 0 HE1 PHE A 57 -1.392 -21.537 -6.064 1.00 0.00 H new ATOM 0 HE2 PHE A 57 -0.513 -21.380 -1.896 1.00 0.00 H new ATOM 0 HZ PHE A 57 -1.019 -22.688 -3.919 1.00 0.00 H new ATOM 870 N THR A 58 -1.597 -14.708 -2.821 1.00 0.00 N ATOM 871 CA THR A 58 -1.402 -13.289 -2.550 1.00 0.00 C ATOM 872 C THR A 58 0.048 -12.880 -2.778 1.00 0.00 C ATOM 873 O THR A 58 0.323 -11.839 -3.375 1.00 0.00 O ATOM 874 CB THR A 58 -1.803 -12.933 -1.106 1.00 0.00 C ATOM 875 OG1 THR A 58 -0.969 -13.636 -0.178 1.00 0.00 O ATOM 876 CG2 THR A 58 -3.262 -13.280 -0.848 1.00 0.00 C ATOM 0 H THR A 58 -1.454 -15.315 -2.014 1.00 0.00 H new ATOM 0 HA THR A 58 -2.043 -12.744 -3.242 1.00 0.00 H new ATOM 0 HB THR A 58 -1.672 -11.859 -0.970 1.00 0.00 H new ATOM 0 HG1 THR A 58 -1.229 -13.403 0.738 1.00 0.00 H new ATOM 0 HG21 THR A 58 -3.522 -13.020 0.178 1.00 0.00 H new ATOM 0 HG22 THR A 58 -3.896 -12.721 -1.536 1.00 0.00 H new ATOM 0 HG23 THR A 58 -3.414 -14.348 -1.001 1.00 0.00 H new ATOM 884 N ARG A 59 0.973 -13.705 -2.298 1.00 0.00 N ATOM 885 CA ARG A 59 2.397 -13.428 -2.450 1.00 0.00 C ATOM 886 C ARG A 59 3.036 -14.396 -3.442 1.00 0.00 C ATOM 887 O ARG A 59 2.547 -15.507 -3.643 1.00 0.00 O ATOM 888 CB ARG A 59 3.104 -13.527 -1.097 1.00 0.00 C ATOM 889 CG ARG A 59 2.539 -12.587 -0.045 1.00 0.00 C ATOM 890 CD ARG A 59 3.092 -12.900 1.337 1.00 0.00 C ATOM 891 NE ARG A 59 4.510 -12.570 1.447 1.00 0.00 N ATOM 892 CZ ARG A 59 4.972 -11.326 1.515 1.00 0.00 C ATOM 893 NH1 ARG A 59 4.131 -10.301 1.485 1.00 0.00 N ATOM 894 NH2 ARG A 59 6.276 -11.106 1.615 1.00 0.00 N ATOM 0 H ARG A 59 0.762 -14.570 -1.801 1.00 0.00 H new ATOM 0 HA ARG A 59 2.506 -12.415 -2.836 1.00 0.00 H new ATOM 0 HB2 ARG A 59 3.032 -14.552 -0.733 1.00 0.00 H new ATOM 0 HB3 ARG A 59 4.164 -13.311 -1.234 1.00 0.00 H new ATOM 0 HG2 ARG A 59 2.779 -11.557 -0.309 1.00 0.00 H new ATOM 0 HG3 ARG A 59 1.452 -12.667 -0.030 1.00 0.00 H new ATOM 0 HD2 ARG A 59 2.531 -12.342 2.087 1.00 0.00 H new ATOM 0 HD3 ARG A 59 2.948 -13.959 1.554 1.00 0.00 H new ATOM 0 HE ARG A 59 5.183 -13.336 1.473 1.00 0.00 H new ATOM 0 HH11 ARG A 59 3.127 -10.467 1.410 1.00 0.00 H new ATOM 0 HH12 ARG A 59 4.488 -9.347 1.537 1.00 0.00 H new ATOM 0 HH21 ARG A 59 6.925 -11.892 1.640 1.00 0.00 H new ATOM 0 HH22 ARG A 59 6.629 -10.151 1.667 1.00 0.00 H new ATOM 908 N ARG A 60 4.131 -13.964 -4.059 1.00 0.00 N ATOM 909 CA ARG A 60 4.836 -14.791 -5.031 1.00 0.00 C ATOM 910 C ARG A 60 5.666 -15.864 -4.332 1.00 0.00 C ATOM 911 O ARG A 60 5.699 -17.016 -4.763 1.00 0.00 O ATOM 912 CB ARG A 60 5.740 -13.924 -5.909 1.00 0.00 C ATOM 913 CG ARG A 60 6.330 -14.667 -7.097 1.00 0.00 C ATOM 914 CD ARG A 60 7.661 -15.313 -6.744 1.00 0.00 C ATOM 915 NE ARG A 60 8.393 -15.741 -7.933 1.00 0.00 N ATOM 916 CZ ARG A 60 9.709 -15.924 -7.959 1.00 0.00 C ATOM 917 NH1 ARG A 60 10.432 -15.718 -6.867 1.00 0.00 N ATOM 918 NH2 ARG A 60 10.303 -16.315 -9.079 1.00 0.00 N ATOM 0 H ARG A 60 4.549 -13.047 -3.903 1.00 0.00 H new ATOM 0 HA ARG A 60 4.093 -15.282 -5.659 1.00 0.00 H new ATOM 0 HB2 ARG A 60 5.168 -13.070 -6.273 1.00 0.00 H new ATOM 0 HB3 ARG A 60 6.552 -13.527 -5.300 1.00 0.00 H new ATOM 0 HG2 ARG A 60 5.630 -15.432 -7.433 1.00 0.00 H new ATOM 0 HG3 ARG A 60 6.469 -13.975 -7.928 1.00 0.00 H new ATOM 0 HD2 ARG A 60 8.269 -14.606 -6.179 1.00 0.00 H new ATOM 0 HD3 ARG A 60 7.487 -16.172 -6.097 1.00 0.00 H new ATOM 0 HE ARG A 60 7.866 -15.909 -8.790 1.00 0.00 H new ATOM 0 HH11 ARG A 60 9.978 -15.418 -6.004 1.00 0.00 H new ATOM 0 HH12 ARG A 60 11.442 -15.859 -6.890 1.00 0.00 H new ATOM 0 HH21 ARG A 60 9.750 -16.475 -9.921 1.00 0.00 H new ATOM 0 HH22 ARG A 60 11.313 -16.455 -9.098 1.00 0.00 H new ATOM 932 N ASN A 61 6.335 -15.476 -3.251 1.00 0.00 N ATOM 933 CA ASN A 61 7.166 -16.405 -2.493 1.00 0.00 C ATOM 934 C ASN A 61 6.339 -17.581 -1.981 1.00 0.00 C ATOM 935 O ASN A 61 6.751 -18.737 -2.088 1.00 0.00 O ATOM 936 CB ASN A 61 7.830 -15.685 -1.317 1.00 0.00 C ATOM 937 CG ASN A 61 9.151 -15.047 -1.702 1.00 0.00 C ATOM 938 OD1 ASN A 61 9.308 -14.541 -2.814 1.00 0.00 O ATOM 939 ND2 ASN A 61 10.108 -15.067 -0.782 1.00 0.00 N ATOM 0 H ASN A 61 6.318 -14.526 -2.880 1.00 0.00 H new ATOM 0 HA ASN A 61 7.939 -16.789 -3.159 1.00 0.00 H new ATOM 0 HB2 ASN A 61 7.156 -14.917 -0.937 1.00 0.00 H new ATOM 0 HB3 ASN A 61 7.995 -16.395 -0.506 1.00 0.00 H new ATOM 0 HD21 ASN A 61 11.018 -14.652 -0.983 1.00 0.00 H new ATOM 0 HD22 ASN A 61 9.933 -15.497 0.126 1.00 0.00 H new ATOM 946 N THR A 62 5.170 -17.279 -1.425 1.00 0.00 N ATOM 947 CA THR A 62 4.286 -18.309 -0.896 1.00 0.00 C ATOM 948 C THR A 62 3.856 -19.280 -1.991 1.00 0.00 C ATOM 949 O THR A 62 3.973 -20.495 -1.837 1.00 0.00 O ATOM 950 CB THR A 62 3.030 -17.695 -0.249 1.00 0.00 C ATOM 951 OG1 THR A 62 3.409 -16.816 0.816 1.00 0.00 O ATOM 952 CG2 THR A 62 2.110 -18.781 0.285 1.00 0.00 C ATOM 0 H THR A 62 4.814 -16.328 -1.330 1.00 0.00 H new ATOM 0 HA THR A 62 4.850 -18.849 -0.135 1.00 0.00 H new ATOM 0 HB THR A 62 2.493 -17.131 -1.012 1.00 0.00 H new ATOM 0 HG1 THR A 62 2.606 -16.428 1.222 1.00 0.00 H new ATOM 0 HG21 THR A 62 1.230 -18.323 0.737 1.00 0.00 H new ATOM 0 HG22 THR A 62 1.801 -19.431 -0.534 1.00 0.00 H new ATOM 0 HG23 THR A 62 2.639 -19.369 1.035 1.00 0.00 H new ATOM 960 N MET A 63 3.360 -18.735 -3.097 1.00 0.00 N ATOM 961 CA MET A 63 2.914 -19.553 -4.218 1.00 0.00 C ATOM 962 C MET A 63 4.035 -20.469 -4.702 1.00 0.00 C ATOM 963 O MET A 63 3.859 -21.683 -4.798 1.00 0.00 O ATOM 964 CB MET A 63 2.434 -18.665 -5.367 1.00 0.00 C ATOM 965 CG MET A 63 1.878 -19.445 -6.548 1.00 0.00 C ATOM 966 SD MET A 63 3.157 -19.935 -7.721 1.00 0.00 S ATOM 967 CE MET A 63 3.143 -18.536 -8.840 1.00 0.00 C ATOM 0 H MET A 63 3.257 -17.730 -3.241 1.00 0.00 H new ATOM 0 HA MET A 63 2.084 -20.172 -3.876 1.00 0.00 H new ATOM 0 HB2 MET A 63 1.665 -17.988 -4.995 1.00 0.00 H new ATOM 0 HB3 MET A 63 3.264 -18.047 -5.709 1.00 0.00 H new ATOM 0 HG2 MET A 63 1.366 -20.335 -6.182 1.00 0.00 H new ATOM 0 HG3 MET A 63 1.133 -18.837 -7.062 1.00 0.00 H new ATOM 0 HE1 MET A 63 3.819 -18.729 -9.673 1.00 0.00 H new ATOM 0 HE2 MET A 63 2.133 -18.384 -9.220 1.00 0.00 H new ATOM 0 HE3 MET A 63 3.469 -17.642 -8.309 1.00 0.00 H new ATOM 977 N ALA A 64 5.186 -19.878 -5.005 1.00 0.00 N ATOM 978 CA ALA A 64 6.335 -20.641 -5.476 1.00 0.00 C ATOM 979 C ALA A 64 6.555 -21.886 -4.623 1.00 0.00 C ATOM 980 O ALA A 64 6.783 -22.976 -5.146 1.00 0.00 O ATOM 981 CB ALA A 64 7.583 -19.771 -5.475 1.00 0.00 C ATOM 0 H ALA A 64 5.347 -18.873 -4.933 1.00 0.00 H new ATOM 0 HA ALA A 64 6.131 -20.964 -6.497 1.00 0.00 H new ATOM 0 HB1 ALA A 64 8.433 -20.354 -5.829 1.00 0.00 H new ATOM 0 HB2 ALA A 64 7.431 -18.915 -6.133 1.00 0.00 H new ATOM 0 HB3 ALA A 64 7.781 -19.419 -4.462 1.00 0.00 H new ATOM 987 N ARG A 65 6.487 -21.715 -3.307 1.00 0.00 N ATOM 988 CA ARG A 65 6.681 -22.824 -2.381 1.00 0.00 C ATOM 989 C ARG A 65 5.616 -23.897 -2.587 1.00 0.00 C ATOM 990 O ARG A 65 5.918 -25.090 -2.615 1.00 0.00 O ATOM 991 CB ARG A 65 6.643 -22.323 -0.936 1.00 0.00 C ATOM 992 CG ARG A 65 7.815 -21.428 -0.571 1.00 0.00 C ATOM 993 CD ARG A 65 7.759 -21.004 0.889 1.00 0.00 C ATOM 994 NE ARG A 65 9.029 -20.447 1.346 1.00 0.00 N ATOM 995 CZ ARG A 65 9.365 -20.337 2.626 1.00 0.00 C ATOM 996 NH1 ARG A 65 8.529 -20.744 3.572 1.00 0.00 N ATOM 997 NH2 ARG A 65 10.539 -19.818 2.964 1.00 0.00 N ATOM 0 H ARG A 65 6.299 -20.819 -2.858 1.00 0.00 H new ATOM 0 HA ARG A 65 7.658 -23.264 -2.580 1.00 0.00 H new ATOM 0 HB2 ARG A 65 5.715 -21.775 -0.775 1.00 0.00 H new ATOM 0 HB3 ARG A 65 6.628 -23.181 -0.263 1.00 0.00 H new ATOM 0 HG2 ARG A 65 8.750 -21.955 -0.762 1.00 0.00 H new ATOM 0 HG3 ARG A 65 7.811 -20.544 -1.208 1.00 0.00 H new ATOM 0 HD2 ARG A 65 6.970 -20.264 1.022 1.00 0.00 H new ATOM 0 HD3 ARG A 65 7.497 -21.863 1.506 1.00 0.00 H new ATOM 0 HE ARG A 65 9.695 -20.125 0.644 1.00 0.00 H new ATOM 0 HH11 ARG A 65 7.625 -21.143 3.317 1.00 0.00 H new ATOM 0 HH12 ARG A 65 8.790 -20.658 4.554 1.00 0.00 H new ATOM 0 HH21 ARG A 65 11.185 -19.503 2.240 1.00 0.00 H new ATOM 0 HH22 ARG A 65 10.795 -19.734 3.948 1.00 0.00 H new ATOM 1011 N HIS A 66 4.367 -23.464 -2.730 1.00 0.00 N ATOM 1012 CA HIS A 66 3.256 -24.387 -2.934 1.00 0.00 C ATOM 1013 C HIS A 66 3.483 -25.245 -4.175 1.00 0.00 C ATOM 1014 O HIS A 66 3.314 -26.463 -4.139 1.00 0.00 O ATOM 1015 CB HIS A 66 1.942 -23.616 -3.066 1.00 0.00 C ATOM 1016 CG HIS A 66 0.885 -24.359 -3.823 1.00 0.00 C ATOM 1017 ND1 HIS A 66 0.125 -25.364 -3.263 1.00 0.00 N ATOM 1018 CD2 HIS A 66 0.462 -24.238 -5.103 1.00 0.00 C ATOM 1019 CE1 HIS A 66 -0.719 -25.830 -4.167 1.00 0.00 C ATOM 1020 NE2 HIS A 66 -0.535 -25.163 -5.292 1.00 0.00 N ATOM 0 H HIS A 66 4.099 -22.480 -2.708 1.00 0.00 H new ATOM 0 HA HIS A 66 3.198 -25.043 -2.066 1.00 0.00 H new ATOM 0 HB2 HIS A 66 1.567 -23.381 -2.070 1.00 0.00 H new ATOM 0 HB3 HIS A 66 2.136 -22.667 -3.566 1.00 0.00 H new ATOM 0 HD1 HIS A 66 0.202 -25.696 -2.302 1.00 0.00 H new ATOM 0 HD2 HIS A 66 0.839 -23.543 -5.839 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -1.437 -26.622 -4.012 1.00 0.00 H new ATOM 1028 N ALA A 67 3.867 -24.600 -5.272 1.00 0.00 N ATOM 1029 CA ALA A 67 4.118 -25.303 -6.524 1.00 0.00 C ATOM 1030 C ALA A 67 4.906 -26.586 -6.284 1.00 0.00 C ATOM 1031 O ALA A 67 4.587 -27.636 -6.841 1.00 0.00 O ATOM 1032 CB ALA A 67 4.860 -24.400 -7.497 1.00 0.00 C ATOM 0 H ALA A 67 4.011 -23.591 -5.319 1.00 0.00 H new ATOM 0 HA ALA A 67 3.156 -25.574 -6.959 1.00 0.00 H new ATOM 0 HB1 ALA A 67 5.041 -24.938 -8.427 1.00 0.00 H new ATOM 0 HB2 ALA A 67 4.259 -23.514 -7.701 1.00 0.00 H new ATOM 0 HB3 ALA A 67 5.813 -24.100 -7.061 1.00 0.00 H new ATOM 1038 N ASP A 68 5.937 -26.495 -5.451 1.00 0.00 N ATOM 1039 CA ASP A 68 6.771 -27.649 -5.137 1.00 0.00 C ATOM 1040 C ASP A 68 5.929 -28.793 -4.581 1.00 0.00 C ATOM 1041 O ASP A 68 6.035 -29.931 -5.034 1.00 0.00 O ATOM 1042 CB ASP A 68 7.856 -27.262 -4.130 1.00 0.00 C ATOM 1043 CG ASP A 68 8.267 -28.424 -3.247 1.00 0.00 C ATOM 1044 OD1 ASP A 68 8.743 -29.443 -3.790 1.00 0.00 O ATOM 1045 OD2 ASP A 68 8.114 -28.313 -2.013 1.00 0.00 O ATOM 0 H ASP A 68 6.215 -25.634 -4.981 1.00 0.00 H new ATOM 0 HA ASP A 68 7.245 -27.985 -6.059 1.00 0.00 H new ATOM 0 HB2 ASP A 68 8.729 -26.890 -4.666 1.00 0.00 H new ATOM 0 HB3 ASP A 68 7.494 -26.445 -3.506 1.00 0.00 H new ATOM 1050 N ASN A 69 5.094 -28.481 -3.595 1.00 0.00 N ATOM 1051 CA ASN A 69 4.234 -29.484 -2.976 1.00 0.00 C ATOM 1052 C ASN A 69 2.945 -29.662 -3.772 1.00 0.00 C ATOM 1053 O ASN A 69 2.090 -30.473 -3.417 1.00 0.00 O ATOM 1054 CB ASN A 69 3.906 -29.085 -1.536 1.00 0.00 C ATOM 1055 CG ASN A 69 5.149 -28.774 -0.724 1.00 0.00 C ATOM 1056 OD1 ASN A 69 6.147 -29.491 -0.797 1.00 0.00 O ATOM 1057 ND2 ASN A 69 5.094 -27.700 0.055 1.00 0.00 N ATOM 0 H ASN A 69 4.994 -27.543 -3.208 1.00 0.00 H new ATOM 0 HA ASN A 69 4.770 -30.433 -2.971 1.00 0.00 H new ATOM 0 HB2 ASN A 69 3.253 -28.212 -1.544 1.00 0.00 H new ATOM 0 HB3 ASN A 69 3.354 -29.892 -1.055 1.00 0.00 H new ATOM 0 HD21 ASN A 69 5.900 -27.441 0.624 1.00 0.00 H new ATOM 0 HD22 ASN A 69 4.246 -27.134 0.084 1.00 0.00 H new ATOM 1064 N CYS A 70 2.813 -28.898 -4.852 1.00 0.00 N ATOM 1065 CA CYS A 70 1.629 -28.970 -5.700 1.00 0.00 C ATOM 1066 C CYS A 70 1.698 -30.179 -6.628 1.00 0.00 C ATOM 1067 O CYS A 70 2.747 -30.477 -7.200 1.00 0.00 O ATOM 1068 CB CYS A 70 1.487 -27.689 -6.523 1.00 0.00 C ATOM 1069 SG CYS A 70 0.043 -27.675 -7.634 1.00 0.00 S ATOM 0 H CYS A 70 3.512 -28.222 -5.160 1.00 0.00 H new ATOM 0 HA CYS A 70 0.757 -29.078 -5.055 1.00 0.00 H new ATOM 0 HB2 CYS A 70 1.418 -26.839 -5.844 1.00 0.00 H new ATOM 0 HB3 CYS A 70 2.390 -27.549 -7.117 1.00 0.00 H new ATOM 0 HG CYS A 70 -0.700 -26.643 -7.366 1.00 0.00 H new ATOM 1074 N ALA A 71 0.573 -30.872 -6.774 1.00 0.00 N ATOM 1075 CA ALA A 71 0.505 -32.046 -7.635 1.00 0.00 C ATOM 1076 C ALA A 71 -0.604 -31.904 -8.671 1.00 0.00 C ATOM 1077 O ALA A 71 -1.356 -32.845 -8.923 1.00 0.00 O ATOM 1078 CB ALA A 71 0.293 -33.301 -6.800 1.00 0.00 C ATOM 0 H ALA A 71 -0.304 -30.640 -6.307 1.00 0.00 H new ATOM 0 HA ALA A 71 1.453 -32.132 -8.166 1.00 0.00 H new ATOM 0 HB1 ALA A 71 0.244 -34.170 -7.456 1.00 0.00 H new ATOM 0 HB2 ALA A 71 1.123 -33.419 -6.103 1.00 0.00 H new ATOM 0 HB3 ALA A 71 -0.640 -33.214 -6.243 1.00 0.00 H new ATOM 1084 N GLY A 72 -0.701 -30.720 -9.269 1.00 0.00 N ATOM 1085 CA GLY A 72 -1.722 -30.477 -10.271 1.00 0.00 C ATOM 1086 C GLY A 72 -3.063 -30.124 -9.658 1.00 0.00 C ATOM 1087 O GLY A 72 -3.192 -29.964 -8.444 1.00 0.00 O ATOM 0 H GLY A 72 -0.091 -29.925 -9.077 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -1.400 -29.666 -10.924 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -1.833 -31.364 -10.895 1.00 0.00 H new ATOM 1091 N PRO A 73 -4.092 -29.996 -10.509 1.00 0.00 N ATOM 1092 CA PRO A 73 -5.448 -29.658 -10.067 1.00 0.00 C ATOM 1093 C PRO A 73 -6.104 -30.794 -9.289 1.00 0.00 C ATOM 1094 O PRO A 73 -5.614 -31.923 -9.288 1.00 0.00 O ATOM 1095 CB PRO A 73 -6.196 -29.405 -11.378 1.00 0.00 C ATOM 1096 CG PRO A 73 -5.452 -30.197 -12.397 1.00 0.00 C ATOM 1097 CD PRO A 73 -4.011 -30.173 -11.969 1.00 0.00 C ATOM 0 HA PRO A 73 -5.455 -28.807 -9.386 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -7.236 -29.726 -11.309 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -6.205 -28.345 -11.630 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -5.827 -31.219 -12.447 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -5.571 -29.765 -13.390 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -3.498 -31.097 -12.234 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -3.464 -29.358 -12.443 1.00 0.00 H new