USER MOD reduce.3.24.130724 H: found=0, std=0, add=563, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 561 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 49 LYS NZ :NH3+ 155:sc= 0.24 (180deg=0) USER MOD Set 1.2: A 51 GLN : amide:sc= -0.608 K(o=-0.37,f=-6.1!) USER MOD Set 2.1: A 46 THR OG1 : rot -64:sc= 2.39 USER MOD Set 2.2: A 48 THR OG1 : rot -91:sc= 1.06 USER MOD Set 3.1: A 25 LYS NZ :NH3+ 142:sc= 1.07 (180deg=-0.258) USER MOD Set 3.2: A 28 HIS : no HD1:sc= -3.86 K(o=-2.8,f=-18!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HE2:sc= -10.4! C(o=-10!,f=-14!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN :FLIP amide:sc= -0.57 F(o=-3.1!,f=-0.57) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN :FLIP amide:sc= 0.963 F(o=-0.54,f=0.96) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= 1.02 K(o=1,f=-1.1) USER MOD Single : A 61 GLN :FLIP amide:sc= -1.76! C(o=-3.4!,f=-1.8!) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 THR OG1 : rot 180:sc= -0.398 USER MOD Single : A 67 THR OG1 : rot 180:sc= 0.544 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 76 HIS : no HD1:sc= -0.169 K(o=-0.17,f=-0.7) USER MOD Single : A 82 SER OG : rot -17:sc= 0.313 USER MOD Single : A 85 GLN : amide:sc= -0.0184 K(o=-0.018,f=-0.74) USER MOD ----------------------------------------------------------------- ATOM 214 N ALA A 17 12.218 -7.525 -3.654 1.00 0.00 N ATOM 215 CA ALA A 17 10.928 -7.724 -4.303 1.00 0.00 C ATOM 216 C ALA A 17 10.166 -6.409 -4.423 1.00 0.00 C ATOM 217 O ALA A 17 10.391 -5.477 -3.652 1.00 0.00 O ATOM 218 CB ALA A 17 10.103 -8.746 -3.535 1.00 0.00 C ATOM 0 HA ALA A 17 11.109 -8.102 -5.309 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.142 -8.885 -4.031 1.00 0.00 H new ATOM 0 HB2 ALA A 17 10.637 -9.696 -3.505 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.938 -8.390 -2.518 1.00 0.00 H new ATOM 224 N SER A 18 9.264 -6.341 -5.398 1.00 0.00 N ATOM 225 CA SER A 18 8.471 -5.137 -5.622 1.00 0.00 C ATOM 226 C SER A 18 7.077 -5.492 -6.130 1.00 0.00 C ATOM 227 O SER A 18 6.927 -6.138 -7.166 1.00 0.00 O ATOM 228 CB SER A 18 9.172 -4.219 -6.624 1.00 0.00 C ATOM 229 OG SER A 18 9.842 -4.970 -7.623 1.00 0.00 O ATOM 0 H SER A 18 9.064 -7.104 -6.044 1.00 0.00 H new ATOM 0 HA SER A 18 8.370 -4.615 -4.670 1.00 0.00 H new ATOM 0 HB2 SER A 18 8.441 -3.559 -7.090 1.00 0.00 H new ATOM 0 HB3 SER A 18 9.887 -3.584 -6.101 1.00 0.00 H new ATOM 0 HG SER A 18 10.281 -4.360 -8.252 1.00 0.00 H new ATOM 235 N ALA A 19 6.058 -5.063 -5.390 1.00 0.00 N ATOM 236 CA ALA A 19 4.676 -5.333 -5.766 1.00 0.00 C ATOM 237 C ALA A 19 3.913 -4.037 -6.018 1.00 0.00 C ATOM 238 O ALA A 19 4.426 -2.945 -5.774 1.00 0.00 O ATOM 239 CB ALA A 19 3.987 -6.152 -4.685 1.00 0.00 C ATOM 0 H ALA A 19 6.164 -4.528 -4.528 1.00 0.00 H new ATOM 0 HA ALA A 19 4.682 -5.906 -6.693 1.00 0.00 H new ATOM 0 HB1 ALA A 19 2.955 -6.347 -4.978 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.512 -7.098 -4.555 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.999 -5.599 -3.746 1.00 0.00 H new ATOM 245 N THR A 20 2.684 -4.166 -6.509 1.00 0.00 N ATOM 246 CA THR A 20 1.851 -3.005 -6.796 1.00 0.00 C ATOM 247 C THR A 20 0.406 -3.247 -6.374 1.00 0.00 C ATOM 248 O THR A 20 -0.043 -4.390 -6.290 1.00 0.00 O ATOM 249 CB THR A 20 1.883 -2.648 -8.295 1.00 0.00 C ATOM 250 OG1 THR A 20 1.994 -3.841 -9.080 1.00 0.00 O ATOM 251 CG2 THR A 20 3.047 -1.720 -8.605 1.00 0.00 C ATOM 0 H THR A 20 2.244 -5.063 -6.716 1.00 0.00 H new ATOM 0 HA THR A 20 2.260 -2.173 -6.222 1.00 0.00 H new ATOM 0 HB THR A 20 0.954 -2.135 -8.544 1.00 0.00 H new ATOM 0 HG1 THR A 20 2.012 -3.606 -10.031 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.049 -1.482 -9.669 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.944 -0.801 -8.028 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.984 -2.211 -8.341 1.00 0.00 H new ATOM 259 N VAL A 21 -0.317 -2.164 -6.110 1.00 0.00 N ATOM 260 CA VAL A 21 -1.712 -2.259 -5.697 1.00 0.00 C ATOM 261 C VAL A 21 -2.591 -1.313 -6.510 1.00 0.00 C ATOM 262 O VAL A 21 -2.578 -0.101 -6.296 1.00 0.00 O ATOM 263 CB VAL A 21 -1.878 -1.938 -4.200 1.00 0.00 C ATOM 264 CG1 VAL A 21 -1.166 -0.641 -3.849 1.00 0.00 C ATOM 265 CG2 VAL A 21 -3.353 -1.861 -3.832 1.00 0.00 C ATOM 0 H VAL A 21 0.040 -1.211 -6.175 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.026 -3.287 -5.877 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.423 -2.742 -3.622 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.295 -0.431 -2.787 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.104 -0.737 -4.074 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.588 0.176 -4.434 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.452 -1.633 -2.771 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.834 -1.077 -4.417 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.831 -2.817 -4.044 1.00 0.00 H new ATOM 275 N ALA A 22 -3.354 -1.876 -7.440 1.00 0.00 N ATOM 276 CA ALA A 22 -4.241 -1.083 -8.283 1.00 0.00 C ATOM 277 C ALA A 22 -5.353 -0.442 -7.459 1.00 0.00 C ATOM 278 O ALA A 22 -6.178 -1.137 -6.865 1.00 0.00 O ATOM 279 CB ALA A 22 -4.832 -1.948 -9.387 1.00 0.00 C ATOM 0 H ALA A 22 -3.376 -2.878 -7.629 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.654 -0.285 -8.736 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.492 -1.343 -10.009 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -4.028 -2.355 -10.000 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -5.400 -2.766 -8.944 1.00 0.00 H new ATOM 285 N ILE A 23 -5.367 0.887 -7.426 1.00 0.00 N ATOM 286 CA ILE A 23 -6.377 1.620 -6.674 1.00 0.00 C ATOM 287 C ILE A 23 -6.759 2.914 -7.386 1.00 0.00 C ATOM 288 O ILE A 23 -5.993 3.467 -8.177 1.00 0.00 O ATOM 289 CB ILE A 23 -5.890 1.954 -5.253 1.00 0.00 C ATOM 290 CG1 ILE A 23 -4.424 2.395 -5.283 1.00 0.00 C ATOM 291 CG2 ILE A 23 -6.068 0.754 -4.336 1.00 0.00 C ATOM 292 CD1 ILE A 23 -3.926 2.929 -3.958 1.00 0.00 C ATOM 0 H ILE A 23 -4.691 1.477 -7.911 1.00 0.00 H new ATOM 0 HA ILE A 23 -7.251 0.973 -6.606 1.00 0.00 H new ATOM 0 HB ILE A 23 -6.490 2.776 -4.864 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -3.805 1.549 -5.580 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -4.300 3.164 -6.045 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -5.719 1.006 -3.335 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -7.122 0.481 -4.295 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -5.490 -0.087 -4.721 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -2.881 3.222 -4.054 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -4.521 3.795 -3.668 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -4.018 2.155 -3.196 1.00 0.00 H new ATOM 304 N PRO A 24 -7.970 3.412 -7.099 1.00 0.00 N ATOM 305 CA PRO A 24 -8.481 4.648 -7.698 1.00 0.00 C ATOM 306 C PRO A 24 -7.746 5.885 -7.193 1.00 0.00 C ATOM 307 O PRO A 24 -7.261 5.913 -6.062 1.00 0.00 O ATOM 308 CB PRO A 24 -9.946 4.679 -7.255 1.00 0.00 C ATOM 309 CG PRO A 24 -9.979 3.877 -6.000 1.00 0.00 C ATOM 310 CD PRO A 24 -8.936 2.807 -6.166 1.00 0.00 C ATOM 0 HA PRO A 24 -8.348 4.661 -8.780 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -10.286 5.700 -7.081 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.599 4.251 -8.016 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.764 4.501 -5.132 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.965 3.440 -5.842 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.469 2.550 -5.215 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.363 1.889 -6.570 1.00 0.00 H new ATOM 318 N LYS A 25 -7.665 6.907 -8.039 1.00 0.00 N ATOM 319 CA LYS A 25 -6.990 8.148 -7.678 1.00 0.00 C ATOM 320 C LYS A 25 -7.672 8.812 -6.486 1.00 0.00 C ATOM 321 O LYS A 25 -7.150 9.768 -5.915 1.00 0.00 O ATOM 322 CB LYS A 25 -6.972 9.107 -8.869 1.00 0.00 C ATOM 323 CG LYS A 25 -5.764 10.027 -8.892 1.00 0.00 C ATOM 324 CD LYS A 25 -4.648 9.461 -9.755 1.00 0.00 C ATOM 325 CE LYS A 25 -3.669 8.637 -8.932 1.00 0.00 C ATOM 326 NZ LYS A 25 -2.853 9.491 -8.025 1.00 0.00 N ATOM 0 H LYS A 25 -8.059 6.900 -8.980 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.964 7.907 -7.398 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.994 8.527 -9.792 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.878 9.712 -8.851 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.058 11.006 -9.272 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.399 10.176 -7.876 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.075 8.840 -10.543 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.116 10.277 -10.245 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.218 7.902 -8.343 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.010 8.082 -9.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.713 9.000 -7.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.929 9.679 -8.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.347 10.391 -7.858 1.00 0.00 H new ATOM 340 N GLU A 26 -8.841 8.297 -6.116 1.00 0.00 N ATOM 341 CA GLU A 26 -9.594 8.840 -4.992 1.00 0.00 C ATOM 342 C GLU A 26 -9.183 8.166 -3.686 1.00 0.00 C ATOM 343 O GLU A 26 -9.528 8.631 -2.599 1.00 0.00 O ATOM 344 CB GLU A 26 -11.095 8.662 -5.221 1.00 0.00 C ATOM 345 CG GLU A 26 -11.475 7.277 -5.717 1.00 0.00 C ATOM 346 CD GLU A 26 -12.861 6.856 -5.267 1.00 0.00 C ATOM 347 OE1 GLU A 26 -13.834 7.148 -5.994 1.00 0.00 O ATOM 348 OE2 GLU A 26 -12.973 6.235 -4.190 1.00 0.00 O ATOM 0 H GLU A 26 -9.287 7.505 -6.579 1.00 0.00 H new ATOM 0 HA GLU A 26 -9.370 9.904 -4.918 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -11.622 8.862 -4.288 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -11.434 9.403 -5.944 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -11.430 7.260 -6.806 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -10.744 6.553 -5.356 1.00 0.00 H new ATOM 355 N HIS A 27 -8.444 7.068 -3.800 1.00 0.00 N ATOM 356 CA HIS A 27 -7.986 6.329 -2.629 1.00 0.00 C ATOM 357 C HIS A 27 -6.505 6.588 -2.368 1.00 0.00 C ATOM 358 O HIS A 27 -5.985 6.256 -1.302 1.00 0.00 O ATOM 359 CB HIS A 27 -8.228 4.831 -2.818 1.00 0.00 C ATOM 360 CG HIS A 27 -9.675 4.447 -2.768 1.00 0.00 C ATOM 361 ND1 HIS A 27 -10.133 3.192 -3.109 1.00 0.00 N ATOM 362 CD2 HIS A 27 -10.769 5.162 -2.415 1.00 0.00 C ATOM 363 CE1 HIS A 27 -11.446 3.151 -2.968 1.00 0.00 C ATOM 364 NE2 HIS A 27 -11.856 4.334 -2.547 1.00 0.00 N ATOM 0 H HIS A 27 -8.149 6.670 -4.692 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.555 6.675 -1.766 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -7.812 4.522 -3.777 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -7.688 4.284 -2.045 1.00 0.00 H new ATOM 0 HD1 HIS A 27 -9.549 2.416 -3.421 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -10.784 6.192 -2.090 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -12.076 2.296 -3.164 1.00 0.00 H new ATOM 372 N HIS A 28 -5.831 7.182 -3.348 1.00 0.00 N ATOM 373 CA HIS A 28 -4.410 7.486 -3.224 1.00 0.00 C ATOM 374 C HIS A 28 -4.162 8.468 -2.083 1.00 0.00 C ATOM 375 O HIS A 28 -3.267 8.266 -1.261 1.00 0.00 O ATOM 376 CB HIS A 28 -3.874 8.062 -4.535 1.00 0.00 C ATOM 377 CG HIS A 28 -3.655 7.031 -5.598 1.00 0.00 C ATOM 378 ND1 HIS A 28 -2.719 7.171 -6.600 1.00 0.00 N ATOM 379 CD2 HIS A 28 -4.257 5.838 -5.810 1.00 0.00 C ATOM 380 CE1 HIS A 28 -2.756 6.108 -7.384 1.00 0.00 C ATOM 381 NE2 HIS A 28 -3.681 5.284 -6.926 1.00 0.00 N ATOM 0 H HIS A 28 -6.246 7.462 -4.237 1.00 0.00 H new ATOM 0 HA HIS A 28 -3.883 6.558 -3.002 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -4.574 8.811 -4.906 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.932 8.575 -4.339 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -5.044 5.403 -5.212 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -2.135 5.941 -8.252 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -3.927 4.383 -7.335 1.00 0.00 H new ATOM 389 N ARG A 29 -4.959 9.530 -2.039 1.00 0.00 N ATOM 390 CA ARG A 29 -4.824 10.544 -1.000 1.00 0.00 C ATOM 391 C ARG A 29 -4.984 9.927 0.386 1.00 0.00 C ATOM 392 O ARG A 29 -4.282 10.296 1.327 1.00 0.00 O ATOM 393 CB ARG A 29 -5.860 11.651 -1.200 1.00 0.00 C ATOM 394 CG ARG A 29 -7.294 11.186 -1.006 1.00 0.00 C ATOM 395 CD ARG A 29 -8.261 12.359 -0.965 1.00 0.00 C ATOM 396 NE ARG A 29 -8.410 12.991 -2.274 1.00 0.00 N ATOM 397 CZ ARG A 29 -9.431 13.774 -2.599 1.00 0.00 C ATOM 398 NH1 ARG A 29 -10.389 14.022 -1.716 1.00 0.00 N ATOM 399 NH2 ARG A 29 -9.496 14.313 -3.810 1.00 0.00 N ATOM 0 H ARG A 29 -5.705 9.711 -2.711 1.00 0.00 H new ATOM 0 HA ARG A 29 -3.825 10.973 -1.074 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -5.652 12.462 -0.502 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -5.753 12.060 -2.205 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -7.572 10.513 -1.817 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -7.371 10.618 -0.079 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -9.234 12.014 -0.616 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -7.907 13.096 -0.245 1.00 0.00 H new ATOM 0 HE ARG A 29 -7.690 12.821 -2.976 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -10.342 13.610 -0.784 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -11.172 14.624 -1.969 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -8.761 14.126 -4.492 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -10.281 14.915 -4.059 1.00 0.00 H new ATOM 413 N PHE A 30 -5.915 8.985 0.505 1.00 0.00 N ATOM 414 CA PHE A 30 -6.169 8.317 1.777 1.00 0.00 C ATOM 415 C PHE A 30 -4.918 7.594 2.270 1.00 0.00 C ATOM 416 O PHE A 30 -4.725 7.416 3.472 1.00 0.00 O ATOM 417 CB PHE A 30 -7.324 7.324 1.633 1.00 0.00 C ATOM 418 CG PHE A 30 -8.677 7.944 1.838 1.00 0.00 C ATOM 419 CD1 PHE A 30 -9.027 8.481 3.066 1.00 0.00 C ATOM 420 CD2 PHE A 30 -9.596 7.989 0.804 1.00 0.00 C ATOM 421 CE1 PHE A 30 -10.271 9.052 3.259 1.00 0.00 C ATOM 422 CE2 PHE A 30 -10.841 8.560 0.990 1.00 0.00 C ATOM 423 CZ PHE A 30 -11.179 9.091 2.219 1.00 0.00 C ATOM 0 H PHE A 30 -6.506 8.667 -0.264 1.00 0.00 H new ATOM 0 HA PHE A 30 -6.441 9.076 2.511 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -7.285 6.876 0.640 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -7.190 6.517 2.353 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -8.320 8.453 3.882 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -9.337 7.573 -0.159 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -10.532 9.467 4.221 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -11.549 8.591 0.175 1.00 0.00 H new ATOM 0 HZ PHE A 30 -12.152 9.536 2.367 1.00 0.00 H new ATOM 433 N VAL A 31 -4.074 7.178 1.332 1.00 0.00 N ATOM 434 CA VAL A 31 -2.842 6.473 1.670 1.00 0.00 C ATOM 435 C VAL A 31 -1.717 7.454 1.981 1.00 0.00 C ATOM 436 O VAL A 31 -0.802 7.141 2.743 1.00 0.00 O ATOM 437 CB VAL A 31 -2.397 5.542 0.527 1.00 0.00 C ATOM 438 CG1 VAL A 31 -1.083 4.860 0.876 1.00 0.00 C ATOM 439 CG2 VAL A 31 -3.476 4.515 0.225 1.00 0.00 C ATOM 0 H VAL A 31 -4.220 7.316 0.332 1.00 0.00 H new ATOM 0 HA VAL A 31 -3.052 5.873 2.555 1.00 0.00 H new ATOM 0 HB VAL A 31 -2.241 6.144 -0.368 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -0.784 4.206 0.057 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.313 5.615 1.038 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.209 4.270 1.784 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.144 3.866 -0.585 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -3.667 3.916 1.115 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -4.392 5.026 -0.072 1.00 0.00 H new ATOM 449 N ILE A 32 -1.792 8.639 1.387 1.00 0.00 N ATOM 450 CA ILE A 32 -0.780 9.667 1.603 1.00 0.00 C ATOM 451 C ILE A 32 -1.005 10.391 2.926 1.00 0.00 C ATOM 452 O ILE A 32 -0.074 10.580 3.708 1.00 0.00 O ATOM 453 CB ILE A 32 -0.774 10.699 0.461 1.00 0.00 C ATOM 454 CG1 ILE A 32 -0.420 10.022 -0.866 1.00 0.00 C ATOM 455 CG2 ILE A 32 0.207 11.822 0.767 1.00 0.00 C ATOM 456 CD1 ILE A 32 -0.592 10.923 -2.069 1.00 0.00 C ATOM 0 H ILE A 32 -2.542 8.912 0.752 1.00 0.00 H new ATOM 0 HA ILE A 32 0.184 9.160 1.629 1.00 0.00 H new ATOM 0 HB ILE A 32 -1.772 11.128 0.374 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.613 9.678 -0.825 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -1.045 9.138 -0.992 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.200 12.544 -0.050 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -0.085 12.318 1.692 1.00 0.00 H new ATOM 0 HG23 ILE A 32 1.210 11.409 0.878 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.323 10.377 -2.974 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -1.631 11.247 -2.136 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.054 11.795 -1.966 1.00 0.00 H new ATOM 468 N GLY A 33 -2.248 10.793 3.171 1.00 0.00 N ATOM 469 CA GLY A 33 -2.574 11.490 4.402 1.00 0.00 C ATOM 470 C GLY A 33 -3.202 12.847 4.151 1.00 0.00 C ATOM 471 O GLY A 33 -2.793 13.571 3.243 1.00 0.00 O ATOM 0 H GLY A 33 -3.036 10.649 2.539 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -3.258 10.880 4.991 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.668 11.616 4.995 1.00 0.00 H new ATOM 475 N LYS A 34 -4.202 13.191 4.954 1.00 0.00 N ATOM 476 CA LYS A 34 -4.890 14.470 4.816 1.00 0.00 C ATOM 477 C LYS A 34 -3.919 15.567 4.393 1.00 0.00 C ATOM 478 O LYS A 34 -4.199 16.336 3.474 1.00 0.00 O ATOM 479 CB LYS A 34 -5.568 14.853 6.133 1.00 0.00 C ATOM 480 CG LYS A 34 -4.676 14.675 7.350 1.00 0.00 C ATOM 481 CD LYS A 34 -5.418 14.991 8.637 1.00 0.00 C ATOM 482 CE LYS A 34 -5.674 16.484 8.782 1.00 0.00 C ATOM 483 NZ LYS A 34 -6.723 16.771 9.799 1.00 0.00 N ATOM 0 H LYS A 34 -4.555 12.602 5.708 1.00 0.00 H new ATOM 0 HA LYS A 34 -5.650 14.364 4.042 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -5.890 15.893 6.078 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -6.466 14.248 6.259 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -4.307 13.650 7.384 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -3.805 15.325 7.262 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -6.367 14.455 8.652 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -4.838 14.636 9.489 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -4.748 16.985 9.064 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -5.979 16.895 7.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -6.868 17.799 9.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -7.614 16.314 9.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -6.421 16.401 10.723 1.00 0.00 H new ATOM 497 N ASN A 35 -2.776 15.633 5.068 1.00 0.00 N ATOM 498 CA ASN A 35 -1.763 16.635 4.762 1.00 0.00 C ATOM 499 C ASN A 35 -0.522 15.987 4.153 1.00 0.00 C ATOM 500 O ASN A 35 0.166 16.591 3.332 1.00 0.00 O ATOM 501 CB ASN A 35 -1.381 17.408 6.025 1.00 0.00 C ATOM 502 CG ASN A 35 -2.593 17.831 6.833 1.00 0.00 C ATOM 503 OD1 ASN A 35 -3.740 17.924 6.172 1.00 0.00 O flip ATOM 504 ND2 ASN A 35 -2.497 18.071 8.036 1.00 0.00 N flip ATOM 0 H ASN A 35 -2.528 15.003 5.831 1.00 0.00 H new ATOM 0 HA ASN A 35 -2.183 17.329 4.034 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -0.733 16.788 6.645 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -0.807 18.292 5.747 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -1.594 17.986 8.503 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -3.321 18.355 8.567 1.00 0.00 H new ATOM 511 N GLY A 36 -0.245 14.753 4.562 1.00 0.00 N ATOM 512 CA GLY A 36 0.911 14.043 4.048 1.00 0.00 C ATOM 513 C GLY A 36 1.745 13.417 5.148 1.00 0.00 C ATOM 514 O GLY A 36 2.973 13.474 5.113 1.00 0.00 O ATOM 0 H GLY A 36 -0.801 14.232 5.240 1.00 0.00 H new ATOM 0 HA2 GLY A 36 0.579 13.265 3.361 1.00 0.00 H new ATOM 0 HA3 GLY A 36 1.531 14.732 3.474 1.00 0.00 H new ATOM 518 N GLU A 37 1.075 12.821 6.129 1.00 0.00 N ATOM 519 CA GLU A 37 1.763 12.185 7.246 1.00 0.00 C ATOM 520 C GLU A 37 1.591 10.669 7.199 1.00 0.00 C ATOM 521 O GLU A 37 2.514 9.917 7.513 1.00 0.00 O ATOM 522 CB GLU A 37 1.234 12.726 8.576 1.00 0.00 C ATOM 523 CG GLU A 37 0.962 14.222 8.558 1.00 0.00 C ATOM 524 CD GLU A 37 2.176 15.041 8.955 1.00 0.00 C ATOM 525 OE1 GLU A 37 2.555 14.998 10.145 1.00 0.00 O ATOM 526 OE2 GLU A 37 2.745 15.722 8.079 1.00 0.00 O ATOM 0 H GLU A 37 0.057 12.765 6.173 1.00 0.00 H new ATOM 0 HA GLU A 37 2.825 12.417 7.164 1.00 0.00 H new ATOM 0 HB2 GLU A 37 0.314 12.201 8.833 1.00 0.00 H new ATOM 0 HB3 GLU A 37 1.957 12.506 9.362 1.00 0.00 H new ATOM 0 HG2 GLU A 37 0.640 14.517 7.559 1.00 0.00 H new ATOM 0 HG3 GLU A 37 0.139 14.446 9.237 1.00 0.00 H new ATOM 533 N LYS A 38 0.402 10.226 6.805 1.00 0.00 N ATOM 534 CA LYS A 38 0.107 8.801 6.715 1.00 0.00 C ATOM 535 C LYS A 38 1.218 8.061 5.978 1.00 0.00 C ATOM 536 O LYS A 38 1.935 7.250 6.566 1.00 0.00 O ATOM 537 CB LYS A 38 -1.228 8.580 5.999 1.00 0.00 C ATOM 538 CG LYS A 38 -1.506 7.125 5.665 1.00 0.00 C ATOM 539 CD LYS A 38 -1.717 6.295 6.921 1.00 0.00 C ATOM 540 CE LYS A 38 -2.386 4.966 6.605 1.00 0.00 C ATOM 541 NZ LYS A 38 -2.708 4.200 7.840 1.00 0.00 N ATOM 0 H LYS A 38 -0.374 10.834 6.543 1.00 0.00 H new ATOM 0 HA LYS A 38 0.040 8.405 7.728 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -2.034 8.960 6.626 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -1.238 9.164 5.078 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -2.390 7.059 5.031 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -0.673 6.716 5.093 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -0.757 6.114 7.405 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -2.330 6.853 7.628 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -3.301 5.145 6.040 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -1.730 4.371 5.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -3.163 3.301 7.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -1.832 4.007 8.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -3.354 4.757 8.435 1.00 0.00 H new ATOM 555 N LEU A 39 1.359 8.346 4.688 1.00 0.00 N ATOM 556 CA LEU A 39 2.386 7.708 3.870 1.00 0.00 C ATOM 557 C LEU A 39 3.698 7.592 4.638 1.00 0.00 C ATOM 558 O LEU A 39 4.335 6.538 4.641 1.00 0.00 O ATOM 559 CB LEU A 39 2.604 8.500 2.581 1.00 0.00 C ATOM 560 CG LEU A 39 4.000 8.405 1.962 1.00 0.00 C ATOM 561 CD1 LEU A 39 4.208 7.038 1.327 1.00 0.00 C ATOM 562 CD2 LEU A 39 4.205 9.509 0.936 1.00 0.00 C ATOM 0 H LEU A 39 0.775 9.015 4.185 1.00 0.00 H new ATOM 0 HA LEU A 39 2.044 6.704 3.618 1.00 0.00 H new ATOM 0 HB2 LEU A 39 1.877 8.161 1.843 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.388 9.549 2.782 1.00 0.00 H new ATOM 0 HG LEU A 39 4.738 8.532 2.754 1.00 0.00 H new ATOM 0 HD11 LEU A 39 5.206 6.987 0.891 1.00 0.00 H new ATOM 0 HD12 LEU A 39 4.104 6.264 2.087 1.00 0.00 H new ATOM 0 HD13 LEU A 39 3.463 6.882 0.547 1.00 0.00 H new ATOM 0 HD21 LEU A 39 5.203 9.426 0.506 1.00 0.00 H new ATOM 0 HD22 LEU A 39 3.461 9.414 0.146 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.098 10.480 1.420 1.00 0.00 H new ATOM 574 N GLN A 40 4.095 8.680 5.290 1.00 0.00 N ATOM 575 CA GLN A 40 5.332 8.699 6.063 1.00 0.00 C ATOM 576 C GLN A 40 5.348 7.573 7.091 1.00 0.00 C ATOM 577 O GLN A 40 6.229 6.713 7.072 1.00 0.00 O ATOM 578 CB GLN A 40 5.500 10.049 6.762 1.00 0.00 C ATOM 579 CG GLN A 40 5.278 11.241 5.846 1.00 0.00 C ATOM 580 CD GLN A 40 5.889 12.516 6.392 1.00 0.00 C ATOM 581 OE1 GLN A 40 7.179 12.470 6.702 1.00 0.00 O flip ATOM 582 NE2 GLN A 40 5.208 13.534 6.532 1.00 0.00 N flip ATOM 0 H GLN A 40 3.579 9.560 5.299 1.00 0.00 H new ATOM 0 HA GLN A 40 6.164 8.549 5.375 1.00 0.00 H new ATOM 0 HB2 GLN A 40 4.800 10.107 7.595 1.00 0.00 H new ATOM 0 HB3 GLN A 40 6.503 10.108 7.184 1.00 0.00 H new ATOM 0 HG2 GLN A 40 5.707 11.027 4.867 1.00 0.00 H new ATOM 0 HG3 GLN A 40 4.208 11.388 5.700 1.00 0.00 H new ATOM 0 HE21 GLN A 40 4.219 13.525 6.281 1.00 0.00 H new ATOM 0 HE22 GLN A 40 5.633 14.385 6.899 1.00 0.00 H new ATOM 591 N ASP A 41 4.368 7.584 7.989 1.00 0.00 N ATOM 592 CA ASP A 41 4.269 6.564 9.025 1.00 0.00 C ATOM 593 C ASP A 41 4.336 5.166 8.420 1.00 0.00 C ATOM 594 O ASP A 41 4.971 4.267 8.974 1.00 0.00 O ATOM 595 CB ASP A 41 2.969 6.731 9.813 1.00 0.00 C ATOM 596 CG ASP A 41 3.000 6.006 11.144 1.00 0.00 C ATOM 597 OD1 ASP A 41 3.271 4.787 11.149 1.00 0.00 O ATOM 598 OD2 ASP A 41 2.753 6.657 12.181 1.00 0.00 O ATOM 0 H ASP A 41 3.631 8.289 8.019 1.00 0.00 H new ATOM 0 HA ASP A 41 5.114 6.687 9.703 1.00 0.00 H new ATOM 0 HB2 ASP A 41 2.786 7.792 9.985 1.00 0.00 H new ATOM 0 HB3 ASP A 41 2.136 6.356 9.218 1.00 0.00 H new ATOM 603 N LEU A 42 3.676 4.988 7.280 1.00 0.00 N ATOM 604 CA LEU A 42 3.659 3.699 6.599 1.00 0.00 C ATOM 605 C LEU A 42 5.055 3.319 6.116 1.00 0.00 C ATOM 606 O LEU A 42 5.550 2.231 6.411 1.00 0.00 O ATOM 607 CB LEU A 42 2.691 3.738 5.415 1.00 0.00 C ATOM 608 CG LEU A 42 1.244 3.343 5.718 1.00 0.00 C ATOM 609 CD1 LEU A 42 0.355 3.612 4.515 1.00 0.00 C ATOM 610 CD2 LEU A 42 1.165 1.879 6.126 1.00 0.00 C ATOM 0 H LEU A 42 3.146 5.721 6.808 1.00 0.00 H new ATOM 0 HA LEU A 42 3.323 2.945 7.311 1.00 0.00 H new ATOM 0 HB2 LEU A 42 2.693 4.747 5.003 1.00 0.00 H new ATOM 0 HB3 LEU A 42 3.072 3.076 4.638 1.00 0.00 H new ATOM 0 HG LEU A 42 0.888 3.951 6.550 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -0.670 3.325 4.749 1.00 0.00 H new ATOM 0 HD12 LEU A 42 0.388 4.673 4.269 1.00 0.00 H new ATOM 0 HD13 LEU A 42 0.709 3.031 3.664 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.129 1.616 6.338 1.00 0.00 H new ATOM 0 HD22 LEU A 42 1.540 1.255 5.315 1.00 0.00 H new ATOM 0 HD23 LEU A 42 1.770 1.717 7.018 1.00 0.00 H new ATOM 622 N GLU A 43 5.687 4.225 5.375 1.00 0.00 N ATOM 623 CA GLU A 43 7.027 3.985 4.853 1.00 0.00 C ATOM 624 C GLU A 43 7.966 3.519 5.962 1.00 0.00 C ATOM 625 O GLU A 43 8.833 2.671 5.741 1.00 0.00 O ATOM 626 CB GLU A 43 7.578 5.254 4.201 1.00 0.00 C ATOM 627 CG GLU A 43 7.158 5.426 2.752 1.00 0.00 C ATOM 628 CD GLU A 43 7.613 6.748 2.164 1.00 0.00 C ATOM 629 OE1 GLU A 43 7.059 7.795 2.559 1.00 0.00 O ATOM 630 OE2 GLU A 43 8.525 6.734 1.311 1.00 0.00 O ATOM 0 H GLU A 43 5.292 5.131 5.123 1.00 0.00 H new ATOM 0 HA GLU A 43 6.962 3.198 4.101 1.00 0.00 H new ATOM 0 HB2 GLU A 43 7.244 6.120 4.772 1.00 0.00 H new ATOM 0 HB3 GLU A 43 8.667 5.237 4.255 1.00 0.00 H new ATOM 0 HG2 GLU A 43 7.569 4.609 2.159 1.00 0.00 H new ATOM 0 HG3 GLU A 43 6.073 5.356 2.682 1.00 0.00 H new ATOM 637 N LEU A 44 7.790 4.079 7.153 1.00 0.00 N ATOM 638 CA LEU A 44 8.622 3.722 8.297 1.00 0.00 C ATOM 639 C LEU A 44 8.168 2.402 8.910 1.00 0.00 C ATOM 640 O LEU A 44 8.920 1.426 8.935 1.00 0.00 O ATOM 641 CB LEU A 44 8.575 4.829 9.352 1.00 0.00 C ATOM 642 CG LEU A 44 9.466 6.044 9.091 1.00 0.00 C ATOM 643 CD1 LEU A 44 9.132 7.169 10.057 1.00 0.00 C ATOM 644 CD2 LEU A 44 10.935 5.661 9.201 1.00 0.00 C ATOM 0 H LEU A 44 7.079 4.782 7.352 1.00 0.00 H new ATOM 0 HA LEU A 44 9.647 3.605 7.946 1.00 0.00 H new ATOM 0 HB2 LEU A 44 7.545 5.172 9.444 1.00 0.00 H new ATOM 0 HB3 LEU A 44 8.854 4.399 10.314 1.00 0.00 H new ATOM 0 HG LEU A 44 9.278 6.397 8.077 1.00 0.00 H new ATOM 0 HD11 LEU A 44 9.776 8.025 9.856 1.00 0.00 H new ATOM 0 HD12 LEU A 44 8.090 7.461 9.929 1.00 0.00 H new ATOM 0 HD13 LEU A 44 9.290 6.829 11.080 1.00 0.00 H new ATOM 0 HD21 LEU A 44 11.555 6.538 9.012 1.00 0.00 H new ATOM 0 HD22 LEU A 44 11.138 5.282 10.203 1.00 0.00 H new ATOM 0 HD23 LEU A 44 11.166 4.889 8.467 1.00 0.00 H new ATOM 656 N LYS A 45 6.933 2.375 9.400 1.00 0.00 N ATOM 657 CA LYS A 45 6.377 1.174 10.009 1.00 0.00 C ATOM 658 C LYS A 45 6.601 -0.043 9.116 1.00 0.00 C ATOM 659 O LYS A 45 6.747 -1.165 9.602 1.00 0.00 O ATOM 660 CB LYS A 45 4.881 1.357 10.274 1.00 0.00 C ATOM 661 CG LYS A 45 4.282 0.276 11.156 1.00 0.00 C ATOM 662 CD LYS A 45 2.803 0.515 11.407 1.00 0.00 C ATOM 663 CE LYS A 45 1.952 -0.018 10.265 1.00 0.00 C ATOM 664 NZ LYS A 45 0.659 0.711 10.150 1.00 0.00 N ATOM 0 H LYS A 45 6.298 3.173 9.387 1.00 0.00 H new ATOM 0 HA LYS A 45 6.890 1.007 10.956 1.00 0.00 H new ATOM 0 HB2 LYS A 45 4.720 2.327 10.743 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.351 1.372 9.322 1.00 0.00 H new ATOM 0 HG2 LYS A 45 4.419 -0.697 10.684 1.00 0.00 H new ATOM 0 HG3 LYS A 45 4.813 0.246 12.107 1.00 0.00 H new ATOM 0 HD2 LYS A 45 2.508 0.032 12.338 1.00 0.00 H new ATOM 0 HD3 LYS A 45 2.621 1.583 11.530 1.00 0.00 H new ATOM 0 HE2 LYS A 45 2.503 0.071 9.329 1.00 0.00 H new ATOM 0 HE3 LYS A 45 1.758 -1.079 10.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 0.108 0.318 9.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 0.121 0.605 11.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 0.843 1.720 9.975 1.00 0.00 H new ATOM 678 N THR A 46 6.628 0.187 7.807 1.00 0.00 N ATOM 679 CA THR A 46 6.834 -0.890 6.846 1.00 0.00 C ATOM 680 C THR A 46 8.250 -0.861 6.283 1.00 0.00 C ATOM 681 O THR A 46 8.712 -1.834 5.688 1.00 0.00 O ATOM 682 CB THR A 46 5.829 -0.804 5.682 1.00 0.00 C ATOM 683 OG1 THR A 46 6.230 0.219 4.763 1.00 0.00 O ATOM 684 CG2 THR A 46 4.428 -0.507 6.197 1.00 0.00 C ATOM 0 H THR A 46 6.510 1.109 7.388 1.00 0.00 H new ATOM 0 HA THR A 46 6.678 -1.826 7.382 1.00 0.00 H new ATOM 0 HB THR A 46 5.816 -1.767 5.171 1.00 0.00 H new ATOM 0 HG1 THR A 46 6.204 1.090 5.211 1.00 0.00 H new ATOM 0 HG21 THR A 46 3.736 -0.451 5.357 1.00 0.00 H new ATOM 0 HG22 THR A 46 4.113 -1.301 6.874 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.430 0.444 6.729 1.00 0.00 H new ATOM 692 N ALA A 47 8.936 0.262 6.476 1.00 0.00 N ATOM 693 CA ALA A 47 10.301 0.416 5.989 1.00 0.00 C ATOM 694 C ALA A 47 10.387 0.130 4.494 1.00 0.00 C ATOM 695 O ALA A 47 11.389 -0.396 4.008 1.00 0.00 O ATOM 696 CB ALA A 47 11.242 -0.499 6.759 1.00 0.00 C ATOM 0 H ALA A 47 8.568 1.078 6.966 1.00 0.00 H new ATOM 0 HA ALA A 47 10.604 1.450 6.151 1.00 0.00 H new ATOM 0 HB1 ALA A 47 12.258 -0.374 6.385 1.00 0.00 H new ATOM 0 HB2 ALA A 47 11.211 -0.244 7.818 1.00 0.00 H new ATOM 0 HB3 ALA A 47 10.932 -1.535 6.626 1.00 0.00 H new ATOM 702 N THR A 48 9.329 0.478 3.768 1.00 0.00 N ATOM 703 CA THR A 48 9.284 0.256 2.328 1.00 0.00 C ATOM 704 C THR A 48 9.345 1.575 1.567 1.00 0.00 C ATOM 705 O THR A 48 9.287 2.651 2.162 1.00 0.00 O ATOM 706 CB THR A 48 8.008 -0.503 1.917 1.00 0.00 C ATOM 707 OG1 THR A 48 6.848 0.224 2.336 1.00 0.00 O ATOM 708 CG2 THR A 48 7.987 -1.896 2.525 1.00 0.00 C ATOM 0 H THR A 48 8.492 0.915 4.154 1.00 0.00 H new ATOM 0 HA THR A 48 10.155 -0.348 2.073 1.00 0.00 H new ATOM 0 HB THR A 48 8.003 -0.598 0.831 1.00 0.00 H new ATOM 0 HG1 THR A 48 6.585 -0.068 3.234 1.00 0.00 H new ATOM 0 HG21 THR A 48 7.077 -2.412 2.220 1.00 0.00 H new ATOM 0 HG22 THR A 48 8.855 -2.457 2.179 1.00 0.00 H new ATOM 0 HG23 THR A 48 8.014 -1.819 3.612 1.00 0.00 H new ATOM 716 N LYS A 49 9.462 1.487 0.246 1.00 0.00 N ATOM 717 CA LYS A 49 9.528 2.673 -0.598 1.00 0.00 C ATOM 718 C LYS A 49 8.247 2.836 -1.410 1.00 0.00 C ATOM 719 O LYS A 49 8.190 2.453 -2.579 1.00 0.00 O ATOM 720 CB LYS A 49 10.733 2.587 -1.539 1.00 0.00 C ATOM 721 CG LYS A 49 11.313 3.942 -1.908 1.00 0.00 C ATOM 722 CD LYS A 49 10.368 4.729 -2.799 1.00 0.00 C ATOM 723 CE LYS A 49 10.347 4.174 -4.216 1.00 0.00 C ATOM 724 NZ LYS A 49 11.436 4.750 -5.052 1.00 0.00 N ATOM 0 H LYS A 49 9.513 0.605 -0.263 1.00 0.00 H new ATOM 0 HA LYS A 49 9.640 3.543 0.049 1.00 0.00 H new ATOM 0 HB2 LYS A 49 11.510 1.985 -1.068 1.00 0.00 H new ATOM 0 HB3 LYS A 49 10.436 2.068 -2.450 1.00 0.00 H new ATOM 0 HG2 LYS A 49 11.517 4.511 -1.001 1.00 0.00 H new ATOM 0 HG3 LYS A 49 12.266 3.804 -2.419 1.00 0.00 H new ATOM 0 HD2 LYS A 49 9.362 4.699 -2.380 1.00 0.00 H new ATOM 0 HD3 LYS A 49 10.673 5.775 -2.821 1.00 0.00 H new ATOM 0 HE2 LYS A 49 10.449 3.089 -4.183 1.00 0.00 H new ATOM 0 HE3 LYS A 49 9.383 4.389 -4.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 11.669 4.090 -5.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 11.122 5.656 -5.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 12.279 4.907 -4.464 1.00 0.00 H new ATOM 738 N ILE A 50 7.224 3.407 -0.783 1.00 0.00 N ATOM 739 CA ILE A 50 5.945 3.622 -1.449 1.00 0.00 C ATOM 740 C ILE A 50 6.047 4.732 -2.489 1.00 0.00 C ATOM 741 O ILE A 50 6.481 5.843 -2.184 1.00 0.00 O ATOM 742 CB ILE A 50 4.839 3.979 -0.440 1.00 0.00 C ATOM 743 CG1 ILE A 50 4.697 2.873 0.607 1.00 0.00 C ATOM 744 CG2 ILE A 50 3.517 4.206 -1.160 1.00 0.00 C ATOM 745 CD1 ILE A 50 3.884 3.285 1.816 1.00 0.00 C ATOM 0 H ILE A 50 7.256 3.729 0.184 1.00 0.00 H new ATOM 0 HA ILE A 50 5.685 2.686 -1.944 1.00 0.00 H new ATOM 0 HB ILE A 50 5.117 4.902 0.069 1.00 0.00 H new ATOM 0 HG12 ILE A 50 4.230 2.004 0.144 1.00 0.00 H new ATOM 0 HG13 ILE A 50 5.690 2.565 0.935 1.00 0.00 H new ATOM 0 HG21 ILE A 50 2.745 4.458 -0.433 1.00 0.00 H new ATOM 0 HG22 ILE A 50 3.626 5.025 -1.871 1.00 0.00 H new ATOM 0 HG23 ILE A 50 3.232 3.298 -1.692 1.00 0.00 H new ATOM 0 HD11 ILE A 50 3.825 2.452 2.516 1.00 0.00 H new ATOM 0 HD12 ILE A 50 4.362 4.135 2.303 1.00 0.00 H new ATOM 0 HD13 ILE A 50 2.879 3.565 1.500 1.00 0.00 H new ATOM 757 N GLN A 51 5.642 4.425 -3.717 1.00 0.00 N ATOM 758 CA GLN A 51 5.688 5.398 -4.802 1.00 0.00 C ATOM 759 C GLN A 51 4.314 5.562 -5.444 1.00 0.00 C ATOM 760 O GLN A 51 3.781 4.625 -6.040 1.00 0.00 O ATOM 761 CB GLN A 51 6.708 4.970 -5.858 1.00 0.00 C ATOM 762 CG GLN A 51 7.334 6.135 -6.607 1.00 0.00 C ATOM 763 CD GLN A 51 8.159 7.034 -5.706 1.00 0.00 C ATOM 764 OE1 GLN A 51 9.255 6.668 -5.281 1.00 0.00 O ATOM 765 NE2 GLN A 51 7.635 8.217 -5.409 1.00 0.00 N ATOM 0 H GLN A 51 5.278 3.511 -3.985 1.00 0.00 H new ATOM 0 HA GLN A 51 5.991 6.357 -4.382 1.00 0.00 H new ATOM 0 HB2 GLN A 51 7.497 4.393 -5.376 1.00 0.00 H new ATOM 0 HB3 GLN A 51 6.221 4.308 -6.574 1.00 0.00 H new ATOM 0 HG2 GLN A 51 7.967 5.750 -7.407 1.00 0.00 H new ATOM 0 HG3 GLN A 51 6.547 6.724 -7.079 1.00 0.00 H new ATOM 0 HE21 GLN A 51 6.723 8.479 -5.783 1.00 0.00 H new ATOM 0 HE22 GLN A 51 8.144 8.864 -4.806 1.00 0.00 H new ATOM 774 N ILE A 52 3.746 6.756 -5.316 1.00 0.00 N ATOM 775 CA ILE A 52 2.434 7.042 -5.885 1.00 0.00 C ATOM 776 C ILE A 52 2.556 7.856 -7.169 1.00 0.00 C ATOM 777 O ILE A 52 3.304 8.832 -7.246 1.00 0.00 O ATOM 778 CB ILE A 52 1.544 7.808 -4.888 1.00 0.00 C ATOM 779 CG1 ILE A 52 1.431 7.034 -3.573 1.00 0.00 C ATOM 780 CG2 ILE A 52 0.166 8.050 -5.487 1.00 0.00 C ATOM 781 CD1 ILE A 52 1.031 7.897 -2.397 1.00 0.00 C ATOM 0 H ILE A 52 4.173 7.541 -4.824 1.00 0.00 H new ATOM 0 HA ILE A 52 1.971 6.081 -6.110 1.00 0.00 H new ATOM 0 HB ILE A 52 2.004 8.774 -4.680 1.00 0.00 H new ATOM 0 HG12 ILE A 52 0.699 6.235 -3.693 1.00 0.00 H new ATOM 0 HG13 ILE A 52 2.388 6.560 -3.356 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -0.452 8.592 -4.771 1.00 0.00 H new ATOM 0 HG22 ILE A 52 0.264 8.638 -6.400 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -0.303 7.094 -5.720 1.00 0.00 H new ATOM 0 HD11 ILE A 52 0.970 7.283 -1.499 1.00 0.00 H new ATOM 0 HD12 ILE A 52 1.775 8.681 -2.251 1.00 0.00 H new ATOM 0 HD13 ILE A 52 0.059 8.351 -2.593 1.00 0.00 H new ATOM 793 N PRO A 53 1.805 7.448 -8.202 1.00 0.00 N ATOM 794 CA PRO A 53 1.809 8.127 -9.501 1.00 0.00 C ATOM 795 C PRO A 53 1.153 9.502 -9.440 1.00 0.00 C ATOM 796 O PRO A 53 0.196 9.710 -8.694 1.00 0.00 O ATOM 797 CB PRO A 53 0.998 7.185 -10.395 1.00 0.00 C ATOM 798 CG PRO A 53 0.110 6.443 -9.457 1.00 0.00 C ATOM 799 CD PRO A 53 0.892 6.293 -8.180 1.00 0.00 C ATOM 0 HA PRO A 53 2.821 8.313 -9.861 1.00 0.00 H new ATOM 0 HB2 PRO A 53 0.419 7.740 -11.133 1.00 0.00 H new ATOM 0 HB3 PRO A 53 1.648 6.505 -10.946 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -0.818 6.988 -9.285 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -0.162 5.470 -9.865 1.00 0.00 H new ATOM 0 HD2 PRO A 53 0.241 6.312 -7.306 1.00 0.00 H new ATOM 0 HD3 PRO A 53 1.438 5.350 -8.151 1.00 0.00 H new ATOM 807 N ARG A 54 1.674 10.437 -10.227 1.00 0.00 N ATOM 808 CA ARG A 54 1.138 11.792 -10.261 1.00 0.00 C ATOM 809 C ARG A 54 -0.370 11.775 -10.493 1.00 0.00 C ATOM 810 O ARG A 54 -0.931 10.810 -11.013 1.00 0.00 O ATOM 811 CB ARG A 54 1.825 12.607 -11.359 1.00 0.00 C ATOM 812 CG ARG A 54 3.149 13.215 -10.926 1.00 0.00 C ATOM 813 CD ARG A 54 4.015 13.574 -12.125 1.00 0.00 C ATOM 814 NE ARG A 54 5.266 14.213 -11.725 1.00 0.00 N ATOM 815 CZ ARG A 54 5.349 15.474 -11.313 1.00 0.00 C ATOM 816 NH1 ARG A 54 4.259 16.225 -11.247 1.00 0.00 N ATOM 817 NH2 ARG A 54 6.524 15.983 -10.966 1.00 0.00 N ATOM 0 H ARG A 54 2.467 10.281 -10.850 1.00 0.00 H new ATOM 0 HA ARG A 54 1.334 12.258 -9.295 1.00 0.00 H new ATOM 0 HB2 ARG A 54 1.995 11.966 -12.224 1.00 0.00 H new ATOM 0 HB3 ARG A 54 1.156 13.405 -11.680 1.00 0.00 H new ATOM 0 HG2 ARG A 54 2.963 14.108 -10.329 1.00 0.00 H new ATOM 0 HG3 ARG A 54 3.683 12.511 -10.288 1.00 0.00 H new ATOM 0 HD2 ARG A 54 4.235 12.672 -12.696 1.00 0.00 H new ATOM 0 HD3 ARG A 54 3.462 14.242 -12.785 1.00 0.00 H new ATOM 0 HE ARG A 54 6.123 13.661 -11.764 1.00 0.00 H new ATOM 0 HH11 ARG A 54 3.354 15.836 -11.513 1.00 0.00 H new ATOM 0 HH12 ARG A 54 4.325 17.192 -10.931 1.00 0.00 H new ATOM 0 HH21 ARG A 54 7.364 15.407 -11.015 1.00 0.00 H new ATOM 0 HH22 ARG A 54 6.587 16.951 -10.650 1.00 0.00 H new ATOM 831 N PRO A 55 -1.041 12.867 -10.099 1.00 0.00 N ATOM 832 CA PRO A 55 -2.493 13.002 -10.254 1.00 0.00 C ATOM 833 C PRO A 55 -2.908 13.153 -11.714 1.00 0.00 C ATOM 834 O PRO A 55 -4.086 13.027 -12.050 1.00 0.00 O ATOM 835 CB PRO A 55 -2.816 14.277 -9.472 1.00 0.00 C ATOM 836 CG PRO A 55 -1.550 15.063 -9.489 1.00 0.00 C ATOM 837 CD PRO A 55 -0.436 14.055 -9.473 1.00 0.00 C ATOM 0 HA PRO A 55 -3.025 12.120 -9.897 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -3.632 14.831 -9.937 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -3.126 14.048 -8.452 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -1.494 15.693 -10.377 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -1.490 15.725 -8.625 1.00 0.00 H new ATOM 0 HD2 PRO A 55 0.431 14.406 -10.032 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -0.098 13.846 -8.458 1.00 0.00 H new ATOM 845 N ASP A 56 -1.935 13.423 -12.576 1.00 0.00 N ATOM 846 CA ASP A 56 -2.200 13.589 -14.001 1.00 0.00 C ATOM 847 C ASP A 56 -1.816 12.332 -14.775 1.00 0.00 C ATOM 848 O ASP A 56 -2.334 12.079 -15.863 1.00 0.00 O ATOM 849 CB ASP A 56 -1.431 14.794 -14.547 1.00 0.00 C ATOM 850 CG ASP A 56 -1.080 14.640 -16.013 1.00 0.00 C ATOM 851 OD1 ASP A 56 -1.916 15.005 -16.865 1.00 0.00 O ATOM 852 OD2 ASP A 56 0.033 14.154 -16.309 1.00 0.00 O ATOM 0 H ASP A 56 -0.955 13.532 -12.314 1.00 0.00 H new ATOM 0 HA ASP A 56 -3.269 13.761 -14.129 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -2.030 15.695 -14.412 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -0.516 14.930 -13.970 1.00 0.00 H new ATOM 857 N ASP A 57 -0.905 11.550 -14.208 1.00 0.00 N ATOM 858 CA ASP A 57 -0.451 10.319 -14.846 1.00 0.00 C ATOM 859 C ASP A 57 -1.590 9.309 -14.951 1.00 0.00 C ATOM 860 O ASP A 57 -2.415 9.172 -14.048 1.00 0.00 O ATOM 861 CB ASP A 57 0.714 9.713 -14.061 1.00 0.00 C ATOM 862 CG ASP A 57 1.671 8.943 -14.949 1.00 0.00 C ATOM 863 OD1 ASP A 57 2.191 9.538 -15.917 1.00 0.00 O ATOM 864 OD2 ASP A 57 1.902 7.746 -14.678 1.00 0.00 O ATOM 0 H ASP A 57 -0.466 11.746 -13.308 1.00 0.00 H new ATOM 0 HA ASP A 57 -0.113 10.564 -15.853 1.00 0.00 H new ATOM 0 HB2 ASP A 57 1.257 10.508 -13.550 1.00 0.00 H new ATOM 0 HB3 ASP A 57 0.323 9.048 -13.291 1.00 0.00 H new ATOM 869 N PRO A 58 -1.638 8.587 -16.079 1.00 0.00 N ATOM 870 CA PRO A 58 -2.672 7.578 -16.330 1.00 0.00 C ATOM 871 C PRO A 58 -2.514 6.352 -15.436 1.00 0.00 C ATOM 872 O PRO A 58 -3.313 5.418 -15.501 1.00 0.00 O ATOM 873 CB PRO A 58 -2.452 7.201 -17.797 1.00 0.00 C ATOM 874 CG PRO A 58 -1.016 7.508 -18.055 1.00 0.00 C ATOM 875 CD PRO A 58 -0.686 8.698 -17.198 1.00 0.00 C ATOM 0 HA PRO A 58 -3.672 7.958 -16.119 1.00 0.00 H new ATOM 0 HB2 PRO A 58 -2.669 6.147 -17.972 1.00 0.00 H new ATOM 0 HB3 PRO A 58 -3.104 7.775 -18.455 1.00 0.00 H new ATOM 0 HG2 PRO A 58 -0.384 6.657 -17.801 1.00 0.00 H new ATOM 0 HG3 PRO A 58 -0.847 7.728 -19.109 1.00 0.00 H new ATOM 0 HD2 PRO A 58 0.347 8.669 -16.851 1.00 0.00 H new ATOM 0 HD3 PRO A 58 -0.814 9.633 -17.743 1.00 0.00 H new ATOM 883 N SER A 59 -1.480 6.363 -14.601 1.00 0.00 N ATOM 884 CA SER A 59 -1.216 5.251 -13.696 1.00 0.00 C ATOM 885 C SER A 59 -1.795 5.528 -12.312 1.00 0.00 C ATOM 886 O SER A 59 -1.482 6.541 -11.687 1.00 0.00 O ATOM 887 CB SER A 59 0.288 4.998 -13.590 1.00 0.00 C ATOM 888 OG SER A 59 0.780 4.352 -14.752 1.00 0.00 O ATOM 0 H SER A 59 -0.811 7.130 -14.533 1.00 0.00 H new ATOM 0 HA SER A 59 -1.699 4.362 -14.102 1.00 0.00 H new ATOM 0 HB2 SER A 59 0.810 5.944 -13.448 1.00 0.00 H new ATOM 0 HB3 SER A 59 0.496 4.384 -12.713 1.00 0.00 H new ATOM 0 HG SER A 59 1.744 4.203 -14.660 1.00 0.00 H new ATOM 894 N ASN A 60 -2.643 4.620 -11.839 1.00 0.00 N ATOM 895 CA ASN A 60 -3.268 4.766 -10.530 1.00 0.00 C ATOM 896 C ASN A 60 -2.923 3.584 -9.627 1.00 0.00 C ATOM 897 O ASN A 60 -3.661 3.266 -8.695 1.00 0.00 O ATOM 898 CB ASN A 60 -4.786 4.884 -10.675 1.00 0.00 C ATOM 899 CG ASN A 60 -5.377 3.761 -11.505 1.00 0.00 C ATOM 900 OD1 ASN A 60 -5.158 3.686 -12.714 1.00 0.00 O ATOM 901 ND2 ASN A 60 -6.130 2.880 -10.857 1.00 0.00 N ATOM 0 H ASN A 60 -2.913 3.775 -12.343 1.00 0.00 H new ATOM 0 HA ASN A 60 -2.882 5.677 -10.072 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -5.244 4.881 -9.686 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -5.031 5.841 -11.136 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -6.554 2.102 -11.362 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -6.285 2.981 -9.854 1.00 0.00 H new ATOM 908 N GLN A 61 -1.797 2.939 -9.912 1.00 0.00 N ATOM 909 CA GLN A 61 -1.355 1.792 -9.128 1.00 0.00 C ATOM 910 C GLN A 61 -0.131 2.145 -8.289 1.00 0.00 C ATOM 911 O GLN A 61 0.880 2.611 -8.814 1.00 0.00 O ATOM 912 CB GLN A 61 -1.034 0.611 -10.046 1.00 0.00 C ATOM 913 CG GLN A 61 -2.154 0.274 -11.018 1.00 0.00 C ATOM 914 CD GLN A 61 -2.100 -1.164 -11.494 1.00 0.00 C ATOM 915 OE1 GLN A 61 -1.990 -2.096 -10.554 1.00 0.00 O flip ATOM 916 NE2 GLN A 61 -2.156 -1.435 -12.694 1.00 0.00 N flip ATOM 0 H GLN A 61 -1.174 3.191 -10.680 1.00 0.00 H new ATOM 0 HA GLN A 61 -2.166 1.511 -8.456 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -0.129 0.836 -10.611 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -0.818 -0.265 -9.435 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -3.115 0.458 -10.537 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -2.096 0.940 -11.879 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -2.240 -0.687 -13.382 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -2.118 -2.407 -13.000 1.00 0.00 H new ATOM 925 N ILE A 62 -0.231 1.923 -6.983 1.00 0.00 N ATOM 926 CA ILE A 62 0.868 2.217 -6.072 1.00 0.00 C ATOM 927 C ILE A 62 1.944 1.140 -6.141 1.00 0.00 C ATOM 928 O ILE A 62 1.652 -0.031 -6.388 1.00 0.00 O ATOM 929 CB ILE A 62 0.376 2.342 -4.618 1.00 0.00 C ATOM 930 CG1 ILE A 62 -0.366 3.665 -4.419 1.00 0.00 C ATOM 931 CG2 ILE A 62 1.546 2.235 -3.652 1.00 0.00 C ATOM 932 CD1 ILE A 62 -1.026 3.791 -3.064 1.00 0.00 C ATOM 0 H ILE A 62 -1.062 1.540 -6.532 1.00 0.00 H new ATOM 0 HA ILE A 62 1.292 3.170 -6.388 1.00 0.00 H new ATOM 0 HB ILE A 62 -0.316 1.525 -4.413 1.00 0.00 H new ATOM 0 HG12 ILE A 62 0.336 4.489 -4.550 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -1.125 3.766 -5.195 1.00 0.00 H new ATOM 0 HG21 ILE A 62 1.182 2.325 -2.628 1.00 0.00 H new ATOM 0 HG22 ILE A 62 2.036 1.270 -3.779 1.00 0.00 H new ATOM 0 HG23 ILE A 62 2.260 3.033 -3.855 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -1.533 4.754 -2.994 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -1.753 2.988 -2.937 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -0.269 3.722 -2.283 1.00 0.00 H new ATOM 944 N LYS A 63 3.192 1.542 -5.922 1.00 0.00 N ATOM 945 CA LYS A 63 4.314 0.611 -5.957 1.00 0.00 C ATOM 946 C LYS A 63 4.920 0.438 -4.568 1.00 0.00 C ATOM 947 O LYS A 63 5.156 1.417 -3.858 1.00 0.00 O ATOM 948 CB LYS A 63 5.382 1.105 -6.935 1.00 0.00 C ATOM 949 CG LYS A 63 6.490 0.095 -7.186 1.00 0.00 C ATOM 950 CD LYS A 63 7.548 0.651 -8.125 1.00 0.00 C ATOM 951 CE LYS A 63 8.223 -0.456 -8.919 1.00 0.00 C ATOM 952 NZ LYS A 63 9.174 0.088 -9.928 1.00 0.00 N ATOM 0 H LYS A 63 3.452 2.507 -5.718 1.00 0.00 H new ATOM 0 HA LYS A 63 3.942 -0.356 -6.294 1.00 0.00 H new ATOM 0 HB2 LYS A 63 4.907 1.354 -7.884 1.00 0.00 H new ATOM 0 HB3 LYS A 63 5.821 2.024 -6.547 1.00 0.00 H new ATOM 0 HG2 LYS A 63 6.952 -0.182 -6.239 1.00 0.00 H new ATOM 0 HG3 LYS A 63 6.065 -0.814 -7.612 1.00 0.00 H new ATOM 0 HD2 LYS A 63 7.090 1.364 -8.810 1.00 0.00 H new ATOM 0 HD3 LYS A 63 8.296 1.197 -7.550 1.00 0.00 H new ATOM 0 HE2 LYS A 63 8.756 -1.119 -8.238 1.00 0.00 H new ATOM 0 HE3 LYS A 63 7.465 -1.057 -9.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 9.614 -0.697 -10.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 8.661 0.701 -10.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 9.912 0.641 -9.447 1.00 0.00 H new ATOM 966 N ILE A 64 5.171 -0.810 -4.188 1.00 0.00 N ATOM 967 CA ILE A 64 5.753 -1.109 -2.885 1.00 0.00 C ATOM 968 C ILE A 64 6.971 -2.016 -3.023 1.00 0.00 C ATOM 969 O ILE A 64 6.870 -3.139 -3.518 1.00 0.00 O ATOM 970 CB ILE A 64 4.729 -1.781 -1.953 1.00 0.00 C ATOM 971 CG1 ILE A 64 3.691 -2.553 -2.770 1.00 0.00 C ATOM 972 CG2 ILE A 64 4.052 -0.741 -1.072 1.00 0.00 C ATOM 973 CD1 ILE A 64 2.759 -3.394 -1.925 1.00 0.00 C ATOM 0 H ILE A 64 4.981 -1.630 -4.763 1.00 0.00 H new ATOM 0 HA ILE A 64 6.059 -0.158 -2.449 1.00 0.00 H new ATOM 0 HB ILE A 64 5.254 -2.487 -1.310 1.00 0.00 H new ATOM 0 HG12 ILE A 64 3.101 -1.846 -3.353 1.00 0.00 H new ATOM 0 HG13 ILE A 64 4.207 -3.199 -3.480 1.00 0.00 H new ATOM 0 HG21 ILE A 64 3.331 -1.232 -0.419 1.00 0.00 H new ATOM 0 HG22 ILE A 64 4.803 -0.233 -0.467 1.00 0.00 H new ATOM 0 HG23 ILE A 64 3.537 -0.013 -1.699 1.00 0.00 H new ATOM 0 HD11 ILE A 64 2.051 -3.913 -2.571 1.00 0.00 H new ATOM 0 HD12 ILE A 64 3.339 -4.125 -1.362 1.00 0.00 H new ATOM 0 HD13 ILE A 64 2.215 -2.751 -1.233 1.00 0.00 H new ATOM 985 N THR A 65 8.124 -1.522 -2.580 1.00 0.00 N ATOM 986 CA THR A 65 9.361 -2.288 -2.652 1.00 0.00 C ATOM 987 C THR A 65 10.054 -2.343 -1.296 1.00 0.00 C ATOM 988 O THR A 65 10.034 -1.374 -0.537 1.00 0.00 O ATOM 989 CB THR A 65 10.332 -1.690 -3.687 1.00 0.00 C ATOM 990 OG1 THR A 65 9.672 -1.539 -4.949 1.00 0.00 O ATOM 991 CG2 THR A 65 11.558 -2.575 -3.854 1.00 0.00 C ATOM 0 H THR A 65 8.226 -0.595 -2.168 1.00 0.00 H new ATOM 0 HA THR A 65 9.089 -3.298 -2.959 1.00 0.00 H new ATOM 0 HB THR A 65 10.654 -0.713 -3.327 1.00 0.00 H new ATOM 0 HG1 THR A 65 10.296 -1.157 -5.601 1.00 0.00 H new ATOM 0 HG21 THR A 65 12.229 -2.132 -4.590 1.00 0.00 H new ATOM 0 HG22 THR A 65 12.075 -2.664 -2.899 1.00 0.00 H new ATOM 0 HG23 THR A 65 11.249 -3.564 -4.193 1.00 0.00 H new ATOM 999 N GLY A 66 10.667 -3.484 -0.995 1.00 0.00 N ATOM 1000 CA GLY A 66 11.358 -3.644 0.272 1.00 0.00 C ATOM 1001 C GLY A 66 11.521 -5.098 0.664 1.00 0.00 C ATOM 1002 O GLY A 66 11.869 -5.939 -0.166 1.00 0.00 O ATOM 0 H GLY A 66 10.698 -4.300 -1.606 1.00 0.00 H new ATOM 0 HA2 GLY A 66 12.340 -3.176 0.208 1.00 0.00 H new ATOM 0 HA3 GLY A 66 10.806 -3.120 1.052 1.00 0.00 H new ATOM 1006 N THR A 67 11.268 -5.399 1.935 1.00 0.00 N ATOM 1007 CA THR A 67 11.391 -6.762 2.436 1.00 0.00 C ATOM 1008 C THR A 67 10.100 -7.544 2.227 1.00 0.00 C ATOM 1009 O THR A 67 9.071 -6.977 1.857 1.00 0.00 O ATOM 1010 CB THR A 67 11.752 -6.779 3.934 1.00 0.00 C ATOM 1011 OG1 THR A 67 10.823 -5.974 4.670 1.00 0.00 O ATOM 1012 CG2 THR A 67 13.165 -6.263 4.157 1.00 0.00 C ATOM 0 H THR A 67 10.977 -4.717 2.635 1.00 0.00 H new ATOM 0 HA THR A 67 12.194 -7.235 1.871 1.00 0.00 H new ATOM 0 HB THR A 67 11.699 -7.809 4.286 1.00 0.00 H new ATOM 0 HG1 THR A 67 11.058 -5.991 5.621 1.00 0.00 H new ATOM 0 HG21 THR A 67 13.396 -6.285 5.222 1.00 0.00 H new ATOM 0 HG22 THR A 67 13.872 -6.894 3.619 1.00 0.00 H new ATOM 0 HG23 THR A 67 13.241 -5.239 3.790 1.00 0.00 H new ATOM 1020 N LYS A 68 10.159 -8.849 2.467 1.00 0.00 N ATOM 1021 CA LYS A 68 8.993 -9.710 2.306 1.00 0.00 C ATOM 1022 C LYS A 68 7.946 -9.413 3.376 1.00 0.00 C ATOM 1023 O LYS A 68 6.756 -9.656 3.176 1.00 0.00 O ATOM 1024 CB LYS A 68 9.406 -11.181 2.377 1.00 0.00 C ATOM 1025 CG LYS A 68 9.730 -11.788 1.022 1.00 0.00 C ATOM 1026 CD LYS A 68 8.477 -11.986 0.186 1.00 0.00 C ATOM 1027 CE LYS A 68 8.814 -12.196 -1.283 1.00 0.00 C ATOM 1028 NZ LYS A 68 9.117 -13.622 -1.584 1.00 0.00 N ATOM 0 H LYS A 68 11.002 -9.334 2.774 1.00 0.00 H new ATOM 0 HA LYS A 68 8.556 -9.509 1.328 1.00 0.00 H new ATOM 0 HB2 LYS A 68 10.277 -11.274 3.025 1.00 0.00 H new ATOM 0 HB3 LYS A 68 8.602 -11.754 2.839 1.00 0.00 H new ATOM 0 HG2 LYS A 68 10.426 -11.140 0.489 1.00 0.00 H new ATOM 0 HG3 LYS A 68 10.230 -12.746 1.162 1.00 0.00 H new ATOM 0 HD2 LYS A 68 7.921 -12.846 0.559 1.00 0.00 H new ATOM 0 HD3 LYS A 68 7.827 -11.117 0.291 1.00 0.00 H new ATOM 0 HE2 LYS A 68 7.978 -11.865 -1.898 1.00 0.00 H new ATOM 0 HE3 LYS A 68 9.671 -11.578 -1.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 9.342 -13.723 -2.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 9.931 -13.931 -1.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 8.290 -14.209 -1.353 1.00 0.00 H new ATOM 1042 N GLU A 69 8.399 -8.888 4.511 1.00 0.00 N ATOM 1043 CA GLU A 69 7.500 -8.559 5.610 1.00 0.00 C ATOM 1044 C GLU A 69 7.062 -7.099 5.536 1.00 0.00 C ATOM 1045 O GLU A 69 5.925 -6.763 5.864 1.00 0.00 O ATOM 1046 CB GLU A 69 8.180 -8.831 6.953 1.00 0.00 C ATOM 1047 CG GLU A 69 8.350 -10.310 7.261 1.00 0.00 C ATOM 1048 CD GLU A 69 9.176 -10.554 8.509 1.00 0.00 C ATOM 1049 OE1 GLU A 69 10.418 -10.614 8.396 1.00 0.00 O ATOM 1050 OE2 GLU A 69 8.580 -10.687 9.598 1.00 0.00 O ATOM 0 H GLU A 69 9.381 -8.682 4.692 1.00 0.00 H new ATOM 0 HA GLU A 69 6.616 -9.191 5.524 1.00 0.00 H new ATOM 0 HB2 GLU A 69 9.159 -8.352 6.958 1.00 0.00 H new ATOM 0 HB3 GLU A 69 7.595 -8.368 7.747 1.00 0.00 H new ATOM 0 HG2 GLU A 69 7.368 -10.767 7.384 1.00 0.00 H new ATOM 0 HG3 GLU A 69 8.826 -10.802 6.413 1.00 0.00 H new ATOM 1057 N GLY A 70 7.974 -6.234 5.103 1.00 0.00 N ATOM 1058 CA GLY A 70 7.665 -4.821 4.994 1.00 0.00 C ATOM 1059 C GLY A 70 6.606 -4.538 3.948 1.00 0.00 C ATOM 1060 O GLY A 70 5.603 -3.882 4.231 1.00 0.00 O ATOM 0 H GLY A 70 8.922 -6.487 4.826 1.00 0.00 H new ATOM 0 HA2 GLY A 70 7.324 -4.451 5.961 1.00 0.00 H new ATOM 0 HA3 GLY A 70 8.573 -4.272 4.745 1.00 0.00 H new ATOM 1064 N ILE A 71 6.828 -5.033 2.735 1.00 0.00 N ATOM 1065 CA ILE A 71 5.884 -4.829 1.643 1.00 0.00 C ATOM 1066 C ILE A 71 4.504 -5.372 1.999 1.00 0.00 C ATOM 1067 O ILE A 71 3.493 -4.699 1.806 1.00 0.00 O ATOM 1068 CB ILE A 71 6.369 -5.504 0.347 1.00 0.00 C ATOM 1069 CG1 ILE A 71 7.750 -4.975 -0.045 1.00 0.00 C ATOM 1070 CG2 ILE A 71 5.369 -5.274 -0.777 1.00 0.00 C ATOM 1071 CD1 ILE A 71 8.408 -5.764 -1.155 1.00 0.00 C ATOM 0 H ILE A 71 7.653 -5.578 2.484 1.00 0.00 H new ATOM 0 HA ILE A 71 5.818 -3.753 1.481 1.00 0.00 H new ATOM 0 HB ILE A 71 6.449 -6.577 0.522 1.00 0.00 H new ATOM 0 HG12 ILE A 71 7.656 -3.935 -0.356 1.00 0.00 H new ATOM 0 HG13 ILE A 71 8.397 -4.988 0.832 1.00 0.00 H new ATOM 0 HG21 ILE A 71 5.726 -5.757 -1.686 1.00 0.00 H new ATOM 0 HG22 ILE A 71 4.404 -5.696 -0.497 1.00 0.00 H new ATOM 0 HG23 ILE A 71 5.260 -4.204 -0.954 1.00 0.00 H new ATOM 0 HD11 ILE A 71 9.383 -5.332 -1.380 1.00 0.00 H new ATOM 0 HD12 ILE A 71 8.534 -6.800 -0.840 1.00 0.00 H new ATOM 0 HD13 ILE A 71 7.782 -5.730 -2.046 1.00 0.00 H new ATOM 1083 N GLU A 72 4.472 -6.593 2.524 1.00 0.00 N ATOM 1084 CA GLU A 72 3.216 -7.226 2.908 1.00 0.00 C ATOM 1085 C GLU A 72 2.414 -6.321 3.840 1.00 0.00 C ATOM 1086 O GLU A 72 1.209 -6.145 3.667 1.00 0.00 O ATOM 1087 CB GLU A 72 3.484 -8.569 3.591 1.00 0.00 C ATOM 1088 CG GLU A 72 3.716 -9.711 2.615 1.00 0.00 C ATOM 1089 CD GLU A 72 2.553 -9.913 1.664 1.00 0.00 C ATOM 1090 OE1 GLU A 72 1.397 -9.706 2.089 1.00 0.00 O ATOM 1091 OE2 GLU A 72 2.799 -10.277 0.496 1.00 0.00 O ATOM 0 H GLU A 72 5.301 -7.163 2.693 1.00 0.00 H new ATOM 0 HA GLU A 72 2.633 -7.396 2.003 1.00 0.00 H new ATOM 0 HB2 GLU A 72 4.356 -8.471 4.237 1.00 0.00 H new ATOM 0 HB3 GLU A 72 2.638 -8.816 4.233 1.00 0.00 H new ATOM 0 HG2 GLU A 72 4.620 -9.514 2.040 1.00 0.00 H new ATOM 0 HG3 GLU A 72 3.888 -10.631 3.173 1.00 0.00 H new ATOM 1098 N LYS A 73 3.093 -5.750 4.829 1.00 0.00 N ATOM 1099 CA LYS A 73 2.447 -4.863 5.789 1.00 0.00 C ATOM 1100 C LYS A 73 1.794 -3.680 5.082 1.00 0.00 C ATOM 1101 O LYS A 73 0.612 -3.402 5.279 1.00 0.00 O ATOM 1102 CB LYS A 73 3.465 -4.359 6.815 1.00 0.00 C ATOM 1103 CG LYS A 73 3.815 -5.385 7.879 1.00 0.00 C ATOM 1104 CD LYS A 73 5.185 -5.118 8.480 1.00 0.00 C ATOM 1105 CE LYS A 73 5.114 -4.082 9.592 1.00 0.00 C ATOM 1106 NZ LYS A 73 6.187 -4.282 10.605 1.00 0.00 N ATOM 0 H LYS A 73 4.092 -5.886 4.987 1.00 0.00 H new ATOM 0 HA LYS A 73 1.671 -5.429 6.304 1.00 0.00 H new ATOM 0 HB2 LYS A 73 4.376 -4.062 6.295 1.00 0.00 H new ATOM 0 HB3 LYS A 73 3.069 -3.466 7.299 1.00 0.00 H new ATOM 0 HG2 LYS A 73 3.061 -5.366 8.666 1.00 0.00 H new ATOM 0 HG3 LYS A 73 3.796 -6.384 7.443 1.00 0.00 H new ATOM 0 HD2 LYS A 73 5.598 -6.047 8.873 1.00 0.00 H new ATOM 0 HD3 LYS A 73 5.864 -4.771 7.701 1.00 0.00 H new ATOM 0 HE2 LYS A 73 5.200 -3.083 9.164 1.00 0.00 H new ATOM 0 HE3 LYS A 73 4.140 -4.137 10.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 6.105 -3.557 11.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 6.090 -5.225 11.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 7.117 -4.204 10.146 1.00 0.00 H new ATOM 1120 N ALA A 74 2.572 -2.987 4.256 1.00 0.00 N ATOM 1121 CA ALA A 74 2.067 -1.836 3.517 1.00 0.00 C ATOM 1122 C ALA A 74 0.970 -2.248 2.542 1.00 0.00 C ATOM 1123 O ALA A 74 0.021 -1.499 2.308 1.00 0.00 O ATOM 1124 CB ALA A 74 3.203 -1.145 2.776 1.00 0.00 C ATOM 0 H ALA A 74 3.554 -3.203 4.082 1.00 0.00 H new ATOM 0 HA ALA A 74 1.636 -1.136 4.233 1.00 0.00 H new ATOM 0 HB1 ALA A 74 2.812 -0.287 2.228 1.00 0.00 H new ATOM 0 HB2 ALA A 74 3.952 -0.807 3.492 1.00 0.00 H new ATOM 0 HB3 ALA A 74 3.660 -1.845 2.076 1.00 0.00 H new ATOM 1130 N ARG A 75 1.106 -3.442 1.975 1.00 0.00 N ATOM 1131 CA ARG A 75 0.127 -3.953 1.023 1.00 0.00 C ATOM 1132 C ARG A 75 -1.187 -4.289 1.722 1.00 0.00 C ATOM 1133 O ARG A 75 -2.266 -4.105 1.159 1.00 0.00 O ATOM 1134 CB ARG A 75 0.672 -5.194 0.314 1.00 0.00 C ATOM 1135 CG ARG A 75 0.128 -5.380 -1.093 1.00 0.00 C ATOM 1136 CD ARG A 75 0.917 -6.429 -1.861 1.00 0.00 C ATOM 1137 NE ARG A 75 0.502 -7.787 -1.516 1.00 0.00 N ATOM 1138 CZ ARG A 75 -0.615 -8.349 -1.962 1.00 0.00 C ATOM 1139 NH1 ARG A 75 -1.425 -7.676 -2.766 1.00 0.00 N ATOM 1140 NH2 ARG A 75 -0.923 -9.590 -1.604 1.00 0.00 N ATOM 0 H ARG A 75 1.885 -4.074 2.158 1.00 0.00 H new ATOM 0 HA ARG A 75 -0.063 -3.175 0.283 1.00 0.00 H new ATOM 0 HB2 ARG A 75 1.759 -5.128 0.268 1.00 0.00 H new ATOM 0 HB3 ARG A 75 0.431 -6.076 0.907 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -0.920 -5.676 -1.043 1.00 0.00 H new ATOM 0 HG3 ARG A 75 0.166 -4.431 -1.628 1.00 0.00 H new ATOM 0 HD2 ARG A 75 0.785 -6.270 -2.931 1.00 0.00 H new ATOM 0 HD3 ARG A 75 1.980 -6.310 -1.650 1.00 0.00 H new ATOM 0 HE ARG A 75 1.103 -8.333 -0.899 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -1.191 -6.723 -3.044 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -2.282 -8.111 -3.107 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -0.301 -10.112 -0.986 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -1.781 -10.022 -1.947 1.00 0.00 H new ATOM 1154 N HIS A 76 -1.087 -4.782 2.952 1.00 0.00 N ATOM 1155 CA HIS A 76 -2.267 -5.145 3.729 1.00 0.00 C ATOM 1156 C HIS A 76 -2.994 -3.899 4.227 1.00 0.00 C ATOM 1157 O HIS A 76 -4.219 -3.886 4.335 1.00 0.00 O ATOM 1158 CB HIS A 76 -1.874 -6.027 4.914 1.00 0.00 C ATOM 1159 CG HIS A 76 -3.032 -6.740 5.540 1.00 0.00 C ATOM 1160 ND1 HIS A 76 -3.759 -7.713 4.888 1.00 0.00 N ATOM 1161 CD2 HIS A 76 -3.587 -6.618 6.769 1.00 0.00 C ATOM 1162 CE1 HIS A 76 -4.712 -8.158 5.687 1.00 0.00 C ATOM 1163 NE2 HIS A 76 -4.630 -7.510 6.835 1.00 0.00 N ATOM 0 H HIS A 76 -0.201 -4.939 3.432 1.00 0.00 H new ATOM 0 HA HIS A 76 -2.941 -5.703 3.079 1.00 0.00 H new ATOM 0 HB2 HIS A 76 -1.142 -6.763 4.582 1.00 0.00 H new ATOM 0 HB3 HIS A 76 -1.386 -5.411 5.669 1.00 0.00 H new ATOM 0 HD2 HIS A 76 -3.269 -5.945 7.552 1.00 0.00 H new ATOM 0 HE1 HIS A 76 -5.435 -8.922 5.443 1.00 0.00 H new ATOM 0 HE2 HIS A 76 -5.241 -7.649 7.640 1.00 0.00 H new ATOM 1171 N GLU A 77 -2.229 -2.854 4.526 1.00 0.00 N ATOM 1172 CA GLU A 77 -2.800 -1.604 5.014 1.00 0.00 C ATOM 1173 C GLU A 77 -3.407 -0.800 3.868 1.00 0.00 C ATOM 1174 O GLU A 77 -4.509 -0.265 3.985 1.00 0.00 O ATOM 1175 CB GLU A 77 -1.732 -0.773 5.727 1.00 0.00 C ATOM 1176 CG GLU A 77 -1.235 -1.398 7.019 1.00 0.00 C ATOM 1177 CD GLU A 77 -2.314 -1.473 8.083 1.00 0.00 C ATOM 1178 OE1 GLU A 77 -2.817 -0.406 8.494 1.00 0.00 O ATOM 1179 OE2 GLU A 77 -2.655 -2.598 8.504 1.00 0.00 O ATOM 0 H GLU A 77 -1.213 -2.848 4.439 1.00 0.00 H new ATOM 0 HA GLU A 77 -3.592 -1.848 5.723 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -0.886 -0.630 5.054 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -2.138 0.215 5.944 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -0.862 -2.401 6.813 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -0.394 -0.818 7.399 1.00 0.00 H new ATOM 1186 N VAL A 78 -2.676 -0.717 2.759 1.00 0.00 N ATOM 1187 CA VAL A 78 -3.141 0.021 1.591 1.00 0.00 C ATOM 1188 C VAL A 78 -4.378 -0.633 0.984 1.00 0.00 C ATOM 1189 O VAL A 78 -5.235 0.045 0.417 1.00 0.00 O ATOM 1190 CB VAL A 78 -2.043 0.117 0.515 1.00 0.00 C ATOM 1191 CG1 VAL A 78 -1.815 -1.238 -0.138 1.00 0.00 C ATOM 1192 CG2 VAL A 78 -2.409 1.165 -0.526 1.00 0.00 C ATOM 0 H VAL A 78 -1.760 -1.152 2.646 1.00 0.00 H new ATOM 0 HA VAL A 78 -3.395 1.025 1.931 1.00 0.00 H new ATOM 0 HB VAL A 78 -1.113 0.423 0.995 1.00 0.00 H new ATOM 0 HG11 VAL A 78 -1.036 -1.150 -0.895 1.00 0.00 H new ATOM 0 HG12 VAL A 78 -1.506 -1.959 0.619 1.00 0.00 H new ATOM 0 HG13 VAL A 78 -2.739 -1.577 -0.606 1.00 0.00 H new ATOM 0 HG21 VAL A 78 -1.623 1.220 -1.279 1.00 0.00 H new ATOM 0 HG22 VAL A 78 -3.350 0.891 -1.003 1.00 0.00 H new ATOM 0 HG23 VAL A 78 -2.517 2.136 -0.042 1.00 0.00 H new ATOM 1202 N LEU A 79 -4.462 -1.953 1.107 1.00 0.00 N ATOM 1203 CA LEU A 79 -5.595 -2.700 0.570 1.00 0.00 C ATOM 1204 C LEU A 79 -6.798 -2.610 1.505 1.00 0.00 C ATOM 1205 O LEU A 79 -7.936 -2.467 1.057 1.00 0.00 O ATOM 1206 CB LEU A 79 -5.209 -4.164 0.355 1.00 0.00 C ATOM 1207 CG LEU A 79 -4.563 -4.497 -0.989 1.00 0.00 C ATOM 1208 CD1 LEU A 79 -3.849 -5.838 -0.921 1.00 0.00 C ATOM 1209 CD2 LEU A 79 -5.607 -4.502 -2.097 1.00 0.00 C ATOM 0 H LEU A 79 -3.760 -2.528 1.573 1.00 0.00 H new ATOM 0 HA LEU A 79 -5.869 -2.259 -0.388 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -4.522 -4.458 1.148 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -6.105 -4.775 0.466 1.00 0.00 H new ATOM 0 HG LEU A 79 -3.825 -3.727 -1.216 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -3.395 -6.058 -1.887 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -3.073 -5.799 -0.156 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -4.566 -6.620 -0.671 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -5.128 -4.741 -3.047 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -6.369 -5.250 -1.876 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -6.073 -3.519 -2.163 1.00 0.00 H new ATOM 1221 N LEU A 80 -6.538 -2.694 2.805 1.00 0.00 N ATOM 1222 CA LEU A 80 -7.599 -2.621 3.804 1.00 0.00 C ATOM 1223 C LEU A 80 -8.328 -1.283 3.726 1.00 0.00 C ATOM 1224 O LEU A 80 -9.554 -1.227 3.826 1.00 0.00 O ATOM 1225 CB LEU A 80 -7.021 -2.819 5.206 1.00 0.00 C ATOM 1226 CG LEU A 80 -6.906 -4.266 5.686 1.00 0.00 C ATOM 1227 CD1 LEU A 80 -6.113 -4.338 6.982 1.00 0.00 C ATOM 1228 CD2 LEU A 80 -8.286 -4.880 5.867 1.00 0.00 C ATOM 0 H LEU A 80 -5.602 -2.813 3.192 1.00 0.00 H new ATOM 0 HA LEU A 80 -8.315 -3.417 3.598 1.00 0.00 H new ATOM 0 HB2 LEU A 80 -6.029 -2.368 5.236 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -7.642 -2.271 5.914 1.00 0.00 H new ATOM 0 HG LEU A 80 -6.373 -4.839 4.927 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -6.042 -5.376 7.308 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -5.112 -3.940 6.818 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -6.616 -3.750 7.750 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -8.184 -5.910 6.209 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -8.846 -4.306 6.606 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -8.819 -4.864 4.916 1.00 0.00 H new ATOM 1240 N ILE A 81 -7.566 -0.210 3.545 1.00 0.00 N ATOM 1241 CA ILE A 81 -8.140 1.127 3.450 1.00 0.00 C ATOM 1242 C ILE A 81 -8.977 1.277 2.185 1.00 0.00 C ATOM 1243 O ILE A 81 -10.133 1.697 2.239 1.00 0.00 O ATOM 1244 CB ILE A 81 -7.047 2.211 3.463 1.00 0.00 C ATOM 1245 CG1 ILE A 81 -6.289 2.188 4.791 1.00 0.00 C ATOM 1246 CG2 ILE A 81 -7.659 3.583 3.219 1.00 0.00 C ATOM 1247 CD1 ILE A 81 -4.862 2.675 4.681 1.00 0.00 C ATOM 0 H ILE A 81 -6.550 -0.240 3.461 1.00 0.00 H new ATOM 0 HA ILE A 81 -8.780 1.259 4.323 1.00 0.00 H new ATOM 0 HB ILE A 81 -6.340 2.002 2.660 1.00 0.00 H new ATOM 0 HG12 ILE A 81 -6.821 2.807 5.514 1.00 0.00 H new ATOM 0 HG13 ILE A 81 -6.288 1.170 5.182 1.00 0.00 H new ATOM 0 HG21 ILE A 81 -6.874 4.339 3.231 1.00 0.00 H new ATOM 0 HG22 ILE A 81 -8.157 3.592 2.249 1.00 0.00 H new ATOM 0 HG23 ILE A 81 -8.385 3.802 4.002 1.00 0.00 H new ATOM 0 HD11 ILE A 81 -4.386 2.631 5.661 1.00 0.00 H new ATOM 0 HD12 ILE A 81 -4.314 2.042 3.983 1.00 0.00 H new ATOM 0 HD13 ILE A 81 -4.855 3.704 4.320 1.00 0.00 H new ATOM 1259 N SER A 82 -8.385 0.930 1.046 1.00 0.00 N ATOM 1260 CA SER A 82 -9.076 1.029 -0.234 1.00 0.00 C ATOM 1261 C SER A 82 -10.362 0.210 -0.223 1.00 0.00 C ATOM 1262 O SER A 82 -11.411 0.674 -0.670 1.00 0.00 O ATOM 1263 CB SER A 82 -8.164 0.551 -1.366 1.00 0.00 C ATOM 1264 OG SER A 82 -7.715 -0.773 -1.136 1.00 0.00 O ATOM 0 H SER A 82 -7.430 0.578 0.984 1.00 0.00 H new ATOM 0 HA SER A 82 -9.334 2.075 -0.400 1.00 0.00 H new ATOM 0 HB2 SER A 82 -8.701 0.597 -2.313 1.00 0.00 H new ATOM 0 HB3 SER A 82 -7.307 1.219 -1.453 1.00 0.00 H new ATOM 0 HG SER A 82 -7.846 -1.004 -0.193 1.00 0.00 H new ATOM 1270 N ALA A 83 -10.274 -1.012 0.292 1.00 0.00 N ATOM 1271 CA ALA A 83 -11.430 -1.896 0.365 1.00 0.00 C ATOM 1272 C ALA A 83 -12.590 -1.225 1.092 1.00 0.00 C ATOM 1273 O ALA A 83 -13.710 -1.177 0.584 1.00 0.00 O ATOM 1274 CB ALA A 83 -11.056 -3.199 1.055 1.00 0.00 C ATOM 0 H ALA A 83 -9.413 -1.412 0.665 1.00 0.00 H new ATOM 0 HA ALA A 83 -11.752 -2.116 -0.653 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -11.929 -3.849 1.102 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -10.265 -3.694 0.493 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -10.706 -2.988 2.065 1.00 0.00 H new ATOM 1280 N GLU A 84 -12.315 -0.707 2.285 1.00 0.00 N ATOM 1281 CA GLU A 84 -13.337 -0.040 3.082 1.00 0.00 C ATOM 1282 C GLU A 84 -14.111 0.969 2.239 1.00 0.00 C ATOM 1283 O GLU A 84 -15.340 1.014 2.281 1.00 0.00 O ATOM 1284 CB GLU A 84 -12.700 0.664 4.282 1.00 0.00 C ATOM 1285 CG GLU A 84 -12.587 -0.216 5.515 1.00 0.00 C ATOM 1286 CD GLU A 84 -13.884 -0.298 6.296 1.00 0.00 C ATOM 1287 OE1 GLU A 84 -14.489 0.764 6.552 1.00 0.00 O ATOM 1288 OE2 GLU A 84 -14.295 -1.423 6.650 1.00 0.00 O ATOM 0 H GLU A 84 -11.393 -0.737 2.720 1.00 0.00 H new ATOM 0 HA GLU A 84 -14.033 -0.798 3.442 1.00 0.00 H new ATOM 0 HB2 GLU A 84 -11.706 1.012 4.002 1.00 0.00 H new ATOM 0 HB3 GLU A 84 -13.289 1.547 4.529 1.00 0.00 H new ATOM 0 HG2 GLU A 84 -12.285 -1.219 5.214 1.00 0.00 H new ATOM 0 HG3 GLU A 84 -11.801 0.173 6.163 1.00 0.00 H new ATOM 1295 N GLN A 85 -13.383 1.777 1.476 1.00 0.00 N ATOM 1296 CA GLN A 85 -14.001 2.786 0.624 1.00 0.00 C ATOM 1297 C GLN A 85 -15.010 2.151 -0.328 1.00 0.00 C ATOM 1298 O GLN A 85 -16.161 2.580 -0.405 1.00 0.00 O ATOM 1299 CB GLN A 85 -12.932 3.536 -0.172 1.00 0.00 C ATOM 1300 CG GLN A 85 -11.832 4.128 0.693 1.00 0.00 C ATOM 1301 CD GLN A 85 -12.349 5.178 1.657 1.00 0.00 C ATOM 1302 OE1 GLN A 85 -13.355 5.837 1.394 1.00 0.00 O ATOM 1303 NE2 GLN A 85 -11.661 5.341 2.780 1.00 0.00 N ATOM 0 H GLN A 85 -12.364 1.753 1.430 1.00 0.00 H new ATOM 0 HA GLN A 85 -14.529 3.493 1.265 1.00 0.00 H new ATOM 0 HB2 GLN A 85 -12.486 2.855 -0.896 1.00 0.00 H new ATOM 0 HB3 GLN A 85 -13.408 4.337 -0.738 1.00 0.00 H new ATOM 0 HG2 GLN A 85 -11.349 3.330 1.256 1.00 0.00 H new ATOM 0 HG3 GLN A 85 -11.070 4.572 0.052 1.00 0.00 H new ATOM 0 HE21 GLN A 85 -10.833 4.773 2.958 1.00 0.00 H new ATOM 0 HE22 GLN A 85 -11.961 6.034 3.466 1.00 0.00 H new