USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 466 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 HIS : no HE2:sc= -7.96! C(o=-8!,f=-12!) USER MOD Set 1.2: A 71 TYR OH : rot 130:sc= 0 USER MOD Set 2.1: A 48 CYS SG : rot 80:sc= -0.539 USER MOD Set 2.2: A 51 CYS SG : rot 180:sc= 0.805 USER MOD Set 2.3: A 53 THR OG1 : rot 103:sc= 0.714 USER MOD Set 2.4: A 64 HIS : no HD1:sc= -1.97! K(o=-1.6!,f=-4.3) USER MOD Set 2.5: A 69 HIS : no HD1:sc= -0.645 X(o=-1.6,f=-1.6) USER MOD Set 3.1: A 45 LYS NZ :NH3+ -143:sc= -0.87 (180deg=-0.351) USER MOD Set 3.2: A 47 HIS : no HE2:sc= -0.771 K(o=-1.6,f=-10!) USER MOD Set 4.1: A 27 GLN : amide:sc= 0 X(o=-0.11,f=-0.59) USER MOD Set 4.2: A 30 THR OG1 : rot 180:sc= -0.109 USER MOD Set 5.1: A 18 CYS SG : rot 179:sc= -2.65 USER MOD Set 5.2: A 21 CYS SG : rot -55:sc= -2.67! USER MOD Set 5.3: A 34 HIS : no HD1:sc= -1.18 K(o=-15,f=-21!) USER MOD Set 5.4: A 39 HIS : no HD1:sc= -8.75! C(o=-15!,f=-14!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 26 THR OG1 : rot -39:sc= 1.08 USER MOD Single : A 28 SER OG : rot 180:sc=-0.00379 USER MOD Single : A 31 MET CE :methyl 158:sc= -0.723 (180deg=-1.98!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 MET CE :methyl 136:sc= -0.233 (180deg=-3.43!) USER MOD Single : A 37 GLN : amide:sc= -0.161 K(o=-0.16,f=-1.6!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 58 LYS NZ :NH3+ 151:sc=-0.00863 (180deg=-0.925) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 GLN : amide:sc= -0.0341 X(o=-0.034,f=-0.41) USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 154 N LYS A 14 -10.087 -4.508 -8.338 1.00 0.00 N ATOM 155 CA LYS A 14 -8.919 -3.971 -7.651 1.00 0.00 C ATOM 156 C LYS A 14 -8.959 -4.309 -6.164 1.00 0.00 C ATOM 157 O LYS A 14 -9.725 -3.732 -5.392 1.00 0.00 O ATOM 158 CB LYS A 14 -8.844 -2.454 -7.838 1.00 0.00 C ATOM 159 CG LYS A 14 -8.361 -2.034 -9.215 1.00 0.00 C ATOM 160 CD LYS A 14 -9.524 -1.761 -10.154 1.00 0.00 C ATOM 161 CE LYS A 14 -9.079 -0.980 -11.381 1.00 0.00 C ATOM 162 NZ LYS A 14 -9.019 0.484 -11.115 1.00 0.00 N ATOM 0 HA LYS A 14 -8.031 -4.429 -8.086 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.831 -2.025 -7.662 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.176 -2.036 -7.085 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.744 -1.139 -9.128 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -7.729 -2.817 -9.635 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -9.971 -2.705 -10.465 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.296 -1.201 -9.626 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.098 -1.332 -11.699 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.768 -1.172 -12.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.712 0.981 -11.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.961 0.825 -10.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.342 0.670 -10.348 1.00 0.00 H new ATOM 176 N PRO A 15 -8.114 -5.265 -5.750 1.00 0.00 N ATOM 177 CA PRO A 15 -8.032 -5.699 -4.353 1.00 0.00 C ATOM 178 C PRO A 15 -7.423 -4.633 -3.449 1.00 0.00 C ATOM 179 O PRO A 15 -7.228 -4.856 -2.254 1.00 0.00 O ATOM 180 CB PRO A 15 -7.124 -6.929 -4.416 1.00 0.00 C ATOM 181 CG PRO A 15 -6.295 -6.726 -5.637 1.00 0.00 C ATOM 182 CD PRO A 15 -7.172 -5.995 -6.615 1.00 0.00 C ATOM 0 HA PRO A 15 -9.017 -5.900 -3.931 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -6.502 -7.008 -3.524 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.706 -7.848 -4.481 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -5.399 -6.149 -5.409 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -5.964 -7.680 -6.047 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -6.595 -5.316 -7.243 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -7.690 -6.684 -7.282 1.00 0.00 H new ATOM 190 N TYR A 16 -7.125 -3.474 -4.026 1.00 0.00 N ATOM 191 CA TYR A 16 -6.536 -2.374 -3.272 1.00 0.00 C ATOM 192 C TYR A 16 -7.231 -1.056 -3.601 1.00 0.00 C ATOM 193 O TYR A 16 -7.841 -0.911 -4.659 1.00 0.00 O ATOM 194 CB TYR A 16 -5.041 -2.265 -3.574 1.00 0.00 C ATOM 195 CG TYR A 16 -4.217 -3.378 -2.966 1.00 0.00 C ATOM 196 CD1 TYR A 16 -3.821 -3.328 -1.635 1.00 0.00 C ATOM 197 CD2 TYR A 16 -3.835 -4.478 -3.722 1.00 0.00 C ATOM 198 CE1 TYR A 16 -3.069 -4.342 -1.075 1.00 0.00 C ATOM 199 CE2 TYR A 16 -3.083 -5.498 -3.171 1.00 0.00 C ATOM 200 CZ TYR A 16 -2.703 -5.425 -1.847 1.00 0.00 C ATOM 201 OH TYR A 16 -1.953 -6.438 -1.294 1.00 0.00 O ATOM 0 H TYR A 16 -7.282 -3.272 -5.013 1.00 0.00 H new ATOM 0 HA TYR A 16 -6.671 -2.580 -2.210 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -4.896 -2.266 -4.654 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -4.673 -1.308 -3.204 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.106 -2.482 -1.028 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -4.131 -4.538 -4.759 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.769 -4.287 -0.039 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.795 -6.347 -3.773 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.782 -7.125 -1.971 1.00 0.00 H new ATOM 211 N GLU A 17 -7.131 -0.098 -2.684 1.00 0.00 N ATOM 212 CA GLU A 17 -7.750 1.209 -2.876 1.00 0.00 C ATOM 213 C GLU A 17 -7.152 2.239 -1.921 1.00 0.00 C ATOM 214 O GLU A 17 -6.892 1.943 -0.755 1.00 0.00 O ATOM 215 CB GLU A 17 -9.262 1.118 -2.664 1.00 0.00 C ATOM 216 CG GLU A 17 -9.980 2.447 -2.825 1.00 0.00 C ATOM 217 CD GLU A 17 -11.296 2.494 -2.073 1.00 0.00 C ATOM 218 OE1 GLU A 17 -12.326 2.094 -2.656 1.00 0.00 O ATOM 219 OE2 GLU A 17 -11.297 2.930 -0.903 1.00 0.00 O ATOM 0 H GLU A 17 -6.628 -0.202 -1.803 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.553 1.530 -3.899 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -9.677 0.402 -3.373 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -9.458 0.728 -1.665 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -9.334 3.250 -2.470 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -10.164 2.630 -3.884 1.00 0.00 H new ATOM 226 N CYS A 18 -6.938 3.449 -2.425 1.00 0.00 N ATOM 227 CA CYS A 18 -6.370 4.524 -1.620 1.00 0.00 C ATOM 228 C CYS A 18 -7.396 5.055 -0.622 1.00 0.00 C ATOM 229 O CYS A 18 -8.492 5.466 -1.002 1.00 0.00 O ATOM 230 CB CYS A 18 -5.882 5.660 -2.520 1.00 0.00 C ATOM 231 SG CYS A 18 -4.988 6.978 -1.634 1.00 0.00 S ATOM 0 H CYS A 18 -7.149 3.710 -3.388 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.523 4.121 -1.065 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.229 5.246 -3.288 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.739 6.098 -3.032 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.589 7.878 -2.483 1.00 0.00 H new ATOM 236 N TYR A 19 -7.031 5.044 0.655 1.00 0.00 N ATOM 237 CA TYR A 19 -7.919 5.523 1.708 1.00 0.00 C ATOM 238 C TYR A 19 -7.847 7.042 1.832 1.00 0.00 C ATOM 239 O TYR A 19 -8.227 7.610 2.856 1.00 0.00 O ATOM 240 CB TYR A 19 -7.556 4.873 3.044 1.00 0.00 C ATOM 241 CG TYR A 19 -6.070 4.841 3.319 1.00 0.00 C ATOM 242 CD1 TYR A 19 -5.368 6.010 3.590 1.00 0.00 C ATOM 243 CD2 TYR A 19 -5.367 3.643 3.308 1.00 0.00 C ATOM 244 CE1 TYR A 19 -4.010 5.986 3.841 1.00 0.00 C ATOM 245 CE2 TYR A 19 -4.008 3.609 3.559 1.00 0.00 C ATOM 246 CZ TYR A 19 -3.335 4.783 3.825 1.00 0.00 C ATOM 247 OH TYR A 19 -1.982 4.755 4.075 1.00 0.00 O ATOM 0 H TYR A 19 -6.126 4.709 0.986 1.00 0.00 H new ATOM 0 HA TYR A 19 -8.939 5.246 1.442 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -8.054 5.414 3.849 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.942 3.854 3.059 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.894 6.953 3.605 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.891 2.722 3.100 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.480 6.904 4.049 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.477 2.669 3.547 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.660 3.831 4.027 1.00 0.00 H new ATOM 257 N ILE A 20 -7.358 7.692 0.782 1.00 0.00 N ATOM 258 CA ILE A 20 -7.237 9.145 0.772 1.00 0.00 C ATOM 259 C ILE A 20 -8.121 9.762 -0.306 1.00 0.00 C ATOM 260 O ILE A 20 -8.905 10.673 -0.036 1.00 0.00 O ATOM 261 CB ILE A 20 -5.781 9.588 0.542 1.00 0.00 C ATOM 262 CG1 ILE A 20 -4.867 8.990 1.614 1.00 0.00 C ATOM 263 CG2 ILE A 20 -5.682 11.106 0.541 1.00 0.00 C ATOM 264 CD1 ILE A 20 -3.395 9.201 1.340 1.00 0.00 C ATOM 0 H ILE A 20 -7.039 7.236 -0.073 1.00 0.00 H new ATOM 0 HA ILE A 20 -7.563 9.495 1.751 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.456 9.222 -0.432 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -5.115 9.432 2.579 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -5.064 7.921 1.692 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.646 11.403 0.377 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -6.306 11.511 -0.256 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -6.023 11.493 1.501 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.808 8.751 2.141 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.131 8.735 0.391 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.183 10.269 1.291 1.00 0.00 H new ATOM 276 N CYS A 21 -7.991 9.259 -1.529 1.00 0.00 N ATOM 277 CA CYS A 21 -8.778 9.759 -2.650 1.00 0.00 C ATOM 278 C CYS A 21 -9.740 8.690 -3.160 1.00 0.00 C ATOM 279 O CYS A 21 -10.454 8.898 -4.141 1.00 0.00 O ATOM 280 CB CYS A 21 -7.858 10.215 -3.784 1.00 0.00 C ATOM 281 SG CYS A 21 -6.930 8.864 -4.577 1.00 0.00 S ATOM 0 H CYS A 21 -7.348 8.505 -1.769 1.00 0.00 H new ATOM 0 HA CYS A 21 -9.361 10.611 -2.300 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -8.456 10.724 -4.540 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -7.151 10.946 -3.392 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.268 8.203 -3.674 1.00 0.00 H new ATOM 286 N HIS A 22 -9.752 7.543 -2.486 1.00 0.00 N ATOM 287 CA HIS A 22 -10.626 6.441 -2.870 1.00 0.00 C ATOM 288 C HIS A 22 -10.278 5.933 -4.266 1.00 0.00 C ATOM 289 O HIS A 22 -11.153 5.493 -5.013 1.00 0.00 O ATOM 290 CB HIS A 22 -12.089 6.882 -2.825 1.00 0.00 C ATOM 291 CG HIS A 22 -12.578 7.192 -1.444 1.00 0.00 C ATOM 292 ND1 HIS A 22 -13.164 6.251 -0.624 1.00 0.00 N ATOM 293 CD2 HIS A 22 -12.564 8.347 -0.738 1.00 0.00 C ATOM 294 CE1 HIS A 22 -13.492 6.814 0.526 1.00 0.00 C ATOM 295 NE2 HIS A 22 -13.138 8.086 0.482 1.00 0.00 N ATOM 0 H HIS A 22 -9.167 7.354 -1.672 1.00 0.00 H new ATOM 0 HA HIS A 22 -10.478 5.628 -2.159 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -12.213 7.765 -3.452 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -12.710 6.096 -3.254 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -12.174 9.297 -1.072 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -13.968 6.319 1.359 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -13.270 8.764 1.232 1.00 0.00 H new ATOM 303 N ALA A 23 -8.997 5.997 -4.612 1.00 0.00 N ATOM 304 CA ALA A 23 -8.534 5.542 -5.917 1.00 0.00 C ATOM 305 C ALA A 23 -8.209 4.052 -5.897 1.00 0.00 C ATOM 306 O ALA A 23 -7.261 3.623 -5.239 1.00 0.00 O ATOM 307 CB ALA A 23 -7.317 6.344 -6.354 1.00 0.00 C ATOM 0 H ALA A 23 -8.261 6.360 -4.006 1.00 0.00 H new ATOM 0 HA ALA A 23 -9.338 5.701 -6.635 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -6.982 5.994 -7.330 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -7.581 7.400 -6.418 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -6.515 6.214 -5.627 1.00 0.00 H new ATOM 313 N ARG A 24 -9.003 3.268 -6.619 1.00 0.00 N ATOM 314 CA ARG A 24 -8.800 1.826 -6.682 1.00 0.00 C ATOM 315 C ARG A 24 -7.496 1.491 -7.400 1.00 0.00 C ATOM 316 O ARG A 24 -7.056 2.225 -8.286 1.00 0.00 O ATOM 317 CB ARG A 24 -9.975 1.155 -7.396 1.00 0.00 C ATOM 318 CG ARG A 24 -11.307 1.348 -6.690 1.00 0.00 C ATOM 319 CD ARG A 24 -11.588 0.217 -5.712 1.00 0.00 C ATOM 320 NE ARG A 24 -13.019 -0.019 -5.545 1.00 0.00 N ATOM 321 CZ ARG A 24 -13.528 -1.154 -5.079 1.00 0.00 C ATOM 322 NH1 ARG A 24 -12.725 -2.151 -4.735 1.00 0.00 N ATOM 323 NH2 ARG A 24 -14.842 -1.293 -4.956 1.00 0.00 N ATOM 0 H ARG A 24 -9.793 3.607 -7.168 1.00 0.00 H new ATOM 0 HA ARG A 24 -8.740 1.448 -5.661 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.049 1.552 -8.408 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -9.773 0.088 -7.487 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.303 2.299 -6.157 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -12.107 1.399 -7.428 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.109 -0.696 -6.066 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.145 0.455 -4.745 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.664 0.729 -5.800 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.715 -2.047 -4.828 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.118 -3.022 -4.377 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -15.463 -0.528 -5.219 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.231 -2.165 -4.598 1.00 0.00 H new ATOM 337 N PHE A 25 -6.882 0.378 -7.012 1.00 0.00 N ATOM 338 CA PHE A 25 -5.628 -0.054 -7.617 1.00 0.00 C ATOM 339 C PHE A 25 -5.568 -1.575 -7.719 1.00 0.00 C ATOM 340 O PHE A 25 -5.995 -2.288 -6.809 1.00 0.00 O ATOM 341 CB PHE A 25 -4.439 0.461 -6.802 1.00 0.00 C ATOM 342 CG PHE A 25 -4.246 1.947 -6.898 1.00 0.00 C ATOM 343 CD1 PHE A 25 -3.547 2.501 -7.959 1.00 0.00 C ATOM 344 CD2 PHE A 25 -4.762 2.790 -5.928 1.00 0.00 C ATOM 345 CE1 PHE A 25 -3.367 3.868 -8.049 1.00 0.00 C ATOM 346 CE2 PHE A 25 -4.585 4.159 -6.013 1.00 0.00 C ATOM 347 CZ PHE A 25 -3.888 4.698 -7.075 1.00 0.00 C ATOM 0 H PHE A 25 -7.233 -0.241 -6.281 1.00 0.00 H new ATOM 0 HA PHE A 25 -5.578 0.362 -8.623 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.580 0.188 -5.756 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -3.532 -0.038 -7.143 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -3.139 1.857 -8.724 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -5.309 2.373 -5.095 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.819 4.287 -8.880 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.992 4.805 -5.249 1.00 0.00 H new ATOM 0 HZ PHE A 25 -3.750 5.767 -7.145 1.00 0.00 H new ATOM 357 N THR A 26 -5.036 -2.068 -8.833 1.00 0.00 N ATOM 358 CA THR A 26 -4.922 -3.503 -9.056 1.00 0.00 C ATOM 359 C THR A 26 -3.520 -4.002 -8.723 1.00 0.00 C ATOM 360 O THR A 26 -3.130 -5.097 -9.126 1.00 0.00 O ATOM 361 CB THR A 26 -5.253 -3.874 -10.514 1.00 0.00 C ATOM 362 OG1 THR A 26 -5.234 -5.297 -10.675 1.00 0.00 O ATOM 363 CG2 THR A 26 -4.260 -3.236 -11.474 1.00 0.00 C ATOM 0 H THR A 26 -4.677 -1.493 -9.595 1.00 0.00 H new ATOM 0 HA THR A 26 -5.643 -3.983 -8.394 1.00 0.00 H new ATOM 0 HB THR A 26 -6.250 -3.497 -10.744 1.00 0.00 H new ATOM 0 HG1 THR A 26 -4.498 -5.676 -10.150 1.00 0.00 H new ATOM 0 HG21 THR A 26 -4.514 -3.512 -12.497 1.00 0.00 H new ATOM 0 HG22 THR A 26 -4.299 -2.152 -11.371 1.00 0.00 H new ATOM 0 HG23 THR A 26 -3.254 -3.586 -11.243 1.00 0.00 H new ATOM 371 N GLN A 27 -2.768 -3.191 -7.986 1.00 0.00 N ATOM 372 CA GLN A 27 -1.409 -3.551 -7.599 1.00 0.00 C ATOM 373 C GLN A 27 -1.037 -2.917 -6.263 1.00 0.00 C ATOM 374 O GLN A 27 -1.015 -1.693 -6.130 1.00 0.00 O ATOM 375 CB GLN A 27 -0.417 -3.115 -8.678 1.00 0.00 C ATOM 376 CG GLN A 27 -0.432 -4.001 -9.913 1.00 0.00 C ATOM 377 CD GLN A 27 0.645 -3.628 -10.913 1.00 0.00 C ATOM 378 OE1 GLN A 27 1.053 -2.469 -10.999 1.00 0.00 O ATOM 379 NE2 GLN A 27 1.111 -4.609 -11.676 1.00 0.00 N ATOM 0 H GLN A 27 -3.077 -2.281 -7.645 1.00 0.00 H new ATOM 0 HA GLN A 27 -1.364 -4.635 -7.491 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.642 -2.090 -8.974 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.588 -3.112 -8.256 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.298 -5.040 -9.612 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.408 -3.932 -10.393 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.744 -5.555 -11.571 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.836 -4.417 -12.367 1.00 0.00 H new ATOM 388 N SER A 28 -0.746 -3.757 -5.275 1.00 0.00 N ATOM 389 CA SER A 28 -0.379 -3.279 -3.948 1.00 0.00 C ATOM 390 C SER A 28 0.722 -2.225 -4.035 1.00 0.00 C ATOM 391 O SER A 28 0.718 -1.245 -3.292 1.00 0.00 O ATOM 392 CB SER A 28 0.084 -4.445 -3.072 1.00 0.00 C ATOM 393 OG SER A 28 1.316 -4.972 -3.534 1.00 0.00 O ATOM 0 H SER A 28 -0.757 -4.773 -5.369 1.00 0.00 H new ATOM 0 HA SER A 28 -1.260 -2.823 -3.497 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.193 -4.109 -2.041 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.674 -5.228 -3.074 1.00 0.00 H new ATOM 0 HG SER A 28 1.591 -5.715 -2.957 1.00 0.00 H new ATOM 399 N GLY A 29 1.663 -2.437 -4.950 1.00 0.00 N ATOM 400 CA GLY A 29 2.757 -1.498 -5.118 1.00 0.00 C ATOM 401 C GLY A 29 2.295 -0.159 -5.656 1.00 0.00 C ATOM 402 O GLY A 29 2.623 0.890 -5.100 1.00 0.00 O ATOM 0 H GLY A 29 1.687 -3.241 -5.577 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.254 -1.349 -4.159 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.496 -1.924 -5.797 1.00 0.00 H new ATOM 406 N THR A 30 1.531 -0.192 -6.744 1.00 0.00 N ATOM 407 CA THR A 30 1.024 1.028 -7.360 1.00 0.00 C ATOM 408 C THR A 30 0.327 1.914 -6.333 1.00 0.00 C ATOM 409 O THR A 30 0.631 3.100 -6.214 1.00 0.00 O ATOM 410 CB THR A 30 0.041 0.715 -8.503 1.00 0.00 C ATOM 411 OG1 THR A 30 0.687 -0.086 -9.499 1.00 0.00 O ATOM 412 CG2 THR A 30 -0.480 1.996 -9.135 1.00 0.00 C ATOM 0 H THR A 30 1.250 -1.051 -7.217 1.00 0.00 H new ATOM 0 HA THR A 30 1.885 1.557 -7.768 1.00 0.00 H new ATOM 0 HB THR A 30 -0.803 0.165 -8.086 1.00 0.00 H new ATOM 0 HG1 THR A 30 0.055 -0.282 -10.222 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.172 1.749 -9.940 1.00 0.00 H new ATOM 0 HG22 THR A 30 -0.997 2.590 -8.381 1.00 0.00 H new ATOM 0 HG23 THR A 30 0.355 2.569 -9.538 1.00 0.00 H new ATOM 420 N MET A 31 -0.610 1.329 -5.593 1.00 0.00 N ATOM 421 CA MET A 31 -1.349 2.065 -4.575 1.00 0.00 C ATOM 422 C MET A 31 -0.396 2.744 -3.595 1.00 0.00 C ATOM 423 O MET A 31 -0.372 3.970 -3.485 1.00 0.00 O ATOM 424 CB MET A 31 -2.292 1.127 -3.820 1.00 0.00 C ATOM 425 CG MET A 31 -3.287 1.852 -2.928 1.00 0.00 C ATOM 426 SD MET A 31 -4.088 0.754 -1.744 1.00 0.00 S ATOM 427 CE MET A 31 -2.670 -0.103 -1.064 1.00 0.00 C ATOM 0 H MET A 31 -0.875 0.348 -5.680 1.00 0.00 H new ATOM 0 HA MET A 31 -1.937 2.835 -5.075 1.00 0.00 H new ATOM 0 HB2 MET A 31 -2.839 0.518 -4.540 1.00 0.00 H new ATOM 0 HB3 MET A 31 -1.700 0.444 -3.210 1.00 0.00 H new ATOM 0 HG2 MET A 31 -2.773 2.648 -2.389 1.00 0.00 H new ATOM 0 HG3 MET A 31 -4.047 2.327 -3.549 1.00 0.00 H new ATOM 0 HE1 MET A 31 -2.926 -0.510 -0.086 1.00 0.00 H new ATOM 0 HE2 MET A 31 -2.381 -0.915 -1.731 1.00 0.00 H new ATOM 0 HE3 MET A 31 -1.839 0.594 -0.961 1.00 0.00 H new ATOM 437 N LYS A 32 0.387 1.939 -2.886 1.00 0.00 N ATOM 438 CA LYS A 32 1.343 2.460 -1.916 1.00 0.00 C ATOM 439 C LYS A 32 2.126 3.632 -2.499 1.00 0.00 C ATOM 440 O LYS A 32 2.288 4.666 -1.852 1.00 0.00 O ATOM 441 CB LYS A 32 2.308 1.357 -1.475 1.00 0.00 C ATOM 442 CG LYS A 32 1.677 0.332 -0.548 1.00 0.00 C ATOM 443 CD LYS A 32 2.667 -0.755 -0.164 1.00 0.00 C ATOM 444 CE LYS A 32 1.981 -1.900 0.567 1.00 0.00 C ATOM 445 NZ LYS A 32 2.932 -2.658 1.426 1.00 0.00 N ATOM 0 H LYS A 32 0.379 0.922 -2.965 1.00 0.00 H new ATOM 0 HA LYS A 32 0.785 2.814 -1.049 1.00 0.00 H new ATOM 0 HB2 LYS A 32 2.692 0.847 -2.359 1.00 0.00 H new ATOM 0 HB3 LYS A 32 3.162 1.812 -0.973 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.313 0.829 0.352 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.812 -0.118 -1.036 1.00 0.00 H new ATOM 0 HD2 LYS A 32 3.157 -1.136 -1.060 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.446 -0.332 0.470 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.172 -1.506 1.181 1.00 0.00 H new ATOM 0 HE3 LYS A 32 1.530 -2.576 -0.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.426 -3.429 1.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.691 -3.056 0.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.344 -2.019 2.136 1.00 0.00 H new ATOM 459 N MET A 33 2.608 3.463 -3.726 1.00 0.00 N ATOM 460 CA MET A 33 3.371 4.509 -4.397 1.00 0.00 C ATOM 461 C MET A 33 2.501 5.733 -4.661 1.00 0.00 C ATOM 462 O MET A 33 2.955 6.870 -4.526 1.00 0.00 O ATOM 463 CB MET A 33 3.947 3.984 -5.714 1.00 0.00 C ATOM 464 CG MET A 33 5.310 3.329 -5.564 1.00 0.00 C ATOM 465 SD MET A 33 5.800 2.400 -7.029 1.00 0.00 S ATOM 466 CE MET A 33 5.675 0.720 -6.423 1.00 0.00 C ATOM 0 H MET A 33 2.484 2.613 -4.275 1.00 0.00 H new ATOM 0 HA MET A 33 4.191 4.803 -3.742 1.00 0.00 H new ATOM 0 HB2 MET A 33 3.252 3.262 -6.143 1.00 0.00 H new ATOM 0 HB3 MET A 33 4.026 4.810 -6.421 1.00 0.00 H new ATOM 0 HG2 MET A 33 6.057 4.096 -5.359 1.00 0.00 H new ATOM 0 HG3 MET A 33 5.295 2.661 -4.703 1.00 0.00 H new ATOM 0 HE1 MET A 33 5.183 0.099 -7.171 1.00 0.00 H new ATOM 0 HE2 MET A 33 6.673 0.329 -6.226 1.00 0.00 H new ATOM 0 HE3 MET A 33 5.093 0.708 -5.502 1.00 0.00 H new ATOM 476 N HIS A 34 1.249 5.494 -5.039 1.00 0.00 N ATOM 477 CA HIS A 34 0.315 6.578 -5.321 1.00 0.00 C ATOM 478 C HIS A 34 0.077 7.429 -4.077 1.00 0.00 C ATOM 479 O HIS A 34 -0.029 8.652 -4.161 1.00 0.00 O ATOM 480 CB HIS A 34 -1.012 6.017 -5.831 1.00 0.00 C ATOM 481 CG HIS A 34 -2.140 7.000 -5.774 1.00 0.00 C ATOM 482 ND1 HIS A 34 -2.439 7.863 -6.807 1.00 0.00 N ATOM 483 CD2 HIS A 34 -3.045 7.254 -4.800 1.00 0.00 C ATOM 484 CE1 HIS A 34 -3.478 8.606 -6.470 1.00 0.00 C ATOM 485 NE2 HIS A 34 -3.865 8.256 -5.257 1.00 0.00 N ATOM 0 H HIS A 34 0.858 4.559 -5.157 1.00 0.00 H new ATOM 0 HA HIS A 34 0.754 7.210 -6.093 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -0.884 5.683 -6.861 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -1.276 5.139 -5.242 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -3.110 6.760 -3.842 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -3.934 9.370 -7.083 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -4.646 8.664 -4.743 1.00 0.00 H new ATOM 493 N ILE A 35 -0.006 6.772 -2.925 1.00 0.00 N ATOM 494 CA ILE A 35 -0.231 7.468 -1.664 1.00 0.00 C ATOM 495 C ILE A 35 0.989 8.292 -1.266 1.00 0.00 C ATOM 496 O ILE A 35 0.864 9.335 -0.622 1.00 0.00 O ATOM 497 CB ILE A 35 -0.563 6.482 -0.528 1.00 0.00 C ATOM 498 CG1 ILE A 35 -1.707 5.555 -0.946 1.00 0.00 C ATOM 499 CG2 ILE A 35 -0.925 7.239 0.741 1.00 0.00 C ATOM 500 CD1 ILE A 35 -2.068 4.530 0.105 1.00 0.00 C ATOM 0 H ILE A 35 0.079 5.759 -2.839 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.081 8.132 -1.818 1.00 0.00 H new ATOM 0 HB ILE A 35 0.318 5.873 -0.326 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -2.587 6.157 -1.173 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -1.429 5.039 -1.865 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -1.157 6.529 1.535 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -0.084 7.862 1.046 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -1.794 7.870 0.553 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -2.886 3.908 -0.259 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -1.201 3.903 0.315 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -2.378 5.039 1.018 1.00 0.00 H new ATOM 512 N LEU A 36 2.168 7.819 -1.654 1.00 0.00 N ATOM 513 CA LEU A 36 3.412 8.513 -1.339 1.00 0.00 C ATOM 514 C LEU A 36 3.799 9.473 -2.460 1.00 0.00 C ATOM 515 O LEU A 36 4.730 10.264 -2.318 1.00 0.00 O ATOM 516 CB LEU A 36 4.537 7.504 -1.105 1.00 0.00 C ATOM 517 CG LEU A 36 5.323 7.076 -2.345 1.00 0.00 C ATOM 518 CD1 LEU A 36 6.494 8.016 -2.585 1.00 0.00 C ATOM 519 CD2 LEU A 36 5.810 5.641 -2.200 1.00 0.00 C ATOM 0 H LEU A 36 2.289 6.958 -2.187 1.00 0.00 H new ATOM 0 HA LEU A 36 3.256 9.091 -0.428 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.236 7.930 -0.385 1.00 0.00 H new ATOM 0 HB3 LEU A 36 4.109 6.613 -0.645 1.00 0.00 H new ATOM 0 HG LEU A 36 4.659 7.127 -3.208 1.00 0.00 H new ATOM 0 HD11 LEU A 36 7.042 7.696 -3.471 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.122 9.030 -2.735 1.00 0.00 H new ATOM 0 HD13 LEU A 36 7.159 7.997 -1.721 1.00 0.00 H new ATOM 0 HD21 LEU A 36 6.367 5.354 -3.092 1.00 0.00 H new ATOM 0 HD22 LEU A 36 6.458 5.563 -1.327 1.00 0.00 H new ATOM 0 HD23 LEU A 36 4.954 4.977 -2.077 1.00 0.00 H new ATOM 531 N GLN A 37 3.075 9.397 -3.572 1.00 0.00 N ATOM 532 CA GLN A 37 3.343 10.260 -4.717 1.00 0.00 C ATOM 533 C GLN A 37 2.377 11.440 -4.746 1.00 0.00 C ATOM 534 O GLN A 37 2.772 12.573 -5.022 1.00 0.00 O ATOM 535 CB GLN A 37 3.234 9.464 -6.019 1.00 0.00 C ATOM 536 CG GLN A 37 4.489 8.676 -6.357 1.00 0.00 C ATOM 537 CD GLN A 37 4.711 8.546 -7.851 1.00 0.00 C ATOM 538 OE1 GLN A 37 4.348 9.433 -8.624 1.00 0.00 O ATOM 539 NE2 GLN A 37 5.311 7.436 -8.266 1.00 0.00 N ATOM 0 H GLN A 37 2.299 8.748 -3.705 1.00 0.00 H new ATOM 0 HA GLN A 37 4.358 10.646 -4.620 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.392 8.776 -5.945 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.014 10.150 -6.837 1.00 0.00 H new ATOM 0 HG2 GLN A 37 5.353 9.165 -5.906 1.00 0.00 H new ATOM 0 HG3 GLN A 37 4.419 7.682 -5.916 1.00 0.00 H new ATOM 0 HE21 GLN A 37 5.595 6.727 -7.590 1.00 0.00 H new ATOM 0 HE22 GLN A 37 5.488 7.293 -9.260 1.00 0.00 H new ATOM 548 N LYS A 38 1.108 11.167 -4.460 1.00 0.00 N ATOM 549 CA LYS A 38 0.085 12.205 -4.452 1.00 0.00 C ATOM 550 C LYS A 38 -0.180 12.698 -3.033 1.00 0.00 C ATOM 551 O LYS A 38 -0.529 13.860 -2.823 1.00 0.00 O ATOM 552 CB LYS A 38 -1.212 11.677 -5.070 1.00 0.00 C ATOM 553 CG LYS A 38 -1.064 11.249 -6.520 1.00 0.00 C ATOM 554 CD LYS A 38 -0.881 12.445 -7.439 1.00 0.00 C ATOM 555 CE LYS A 38 -0.036 12.091 -8.653 1.00 0.00 C ATOM 556 NZ LYS A 38 -0.373 12.938 -9.830 1.00 0.00 N ATOM 0 H LYS A 38 0.764 10.235 -4.231 1.00 0.00 H new ATOM 0 HA LYS A 38 0.449 13.043 -5.047 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.565 10.829 -4.484 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -1.977 12.450 -5.004 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.209 10.580 -6.617 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -1.946 10.686 -6.826 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -1.856 12.806 -7.766 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -0.407 13.258 -6.889 1.00 0.00 H new ATOM 0 HE2 LYS A 38 1.019 12.212 -8.409 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -0.186 11.041 -8.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.225 12.665 -10.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -1.374 12.803 -10.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -0.206 13.938 -9.598 1.00 0.00 H new ATOM 570 N HIS A 39 -0.010 11.807 -2.061 1.00 0.00 N ATOM 571 CA HIS A 39 -0.229 12.152 -0.661 1.00 0.00 C ATOM 572 C HIS A 39 1.050 11.968 0.150 1.00 0.00 C ATOM 573 O HIS A 39 1.041 11.347 1.214 1.00 0.00 O ATOM 574 CB HIS A 39 -1.348 11.294 -0.071 1.00 0.00 C ATOM 575 CG HIS A 39 -2.566 11.218 -0.939 1.00 0.00 C ATOM 576 ND1 HIS A 39 -3.351 12.313 -1.231 1.00 0.00 N ATOM 577 CD2 HIS A 39 -3.131 10.170 -1.582 1.00 0.00 C ATOM 578 CE1 HIS A 39 -4.348 11.942 -2.014 1.00 0.00 C ATOM 579 NE2 HIS A 39 -4.237 10.645 -2.243 1.00 0.00 N ATOM 0 H HIS A 39 0.279 10.841 -2.217 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.522 13.201 -0.613 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -0.970 10.286 0.100 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -1.630 11.698 0.902 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -2.778 9.149 -1.576 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -5.122 12.588 -2.401 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -4.870 10.088 -2.817 1.00 0.00 H new ATOM 587 N THR A 40 2.152 12.512 -0.358 1.00 0.00 N ATOM 588 CA THR A 40 3.439 12.407 0.317 1.00 0.00 C ATOM 589 C THR A 40 3.430 13.167 1.639 1.00 0.00 C ATOM 590 O THR A 40 4.111 12.784 2.589 1.00 0.00 O ATOM 591 CB THR A 40 4.581 12.946 -0.564 1.00 0.00 C ATOM 592 OG1 THR A 40 5.771 13.101 0.217 1.00 0.00 O ATOM 593 CG2 THR A 40 4.200 14.280 -1.189 1.00 0.00 C ATOM 0 H THR A 40 2.178 13.030 -1.236 1.00 0.00 H new ATOM 0 HA THR A 40 3.609 11.348 0.511 1.00 0.00 H new ATOM 0 HB THR A 40 4.763 12.228 -1.364 1.00 0.00 H new ATOM 0 HG1 THR A 40 6.493 13.443 -0.351 1.00 0.00 H new ATOM 0 HG21 THR A 40 5.023 14.641 -1.807 1.00 0.00 H new ATOM 0 HG22 THR A 40 3.311 14.152 -1.807 1.00 0.00 H new ATOM 0 HG23 THR A 40 3.993 15.005 -0.402 1.00 0.00 H new ATOM 601 N GLU A 41 2.654 14.245 1.691 1.00 0.00 N ATOM 602 CA GLU A 41 2.558 15.058 2.898 1.00 0.00 C ATOM 603 C GLU A 41 1.401 14.591 3.778 1.00 0.00 C ATOM 604 O GLU A 41 1.570 14.370 4.976 1.00 0.00 O ATOM 605 CB GLU A 41 2.372 16.532 2.533 1.00 0.00 C ATOM 606 CG GLU A 41 1.136 16.800 1.692 1.00 0.00 C ATOM 607 CD GLU A 41 1.060 18.235 1.206 1.00 0.00 C ATOM 608 OE1 GLU A 41 1.890 18.616 0.354 1.00 0.00 O ATOM 609 OE2 GLU A 41 0.172 18.975 1.677 1.00 0.00 O ATOM 0 H GLU A 41 2.083 14.575 0.913 1.00 0.00 H new ATOM 0 HA GLU A 41 3.487 14.944 3.457 1.00 0.00 H new ATOM 0 HB2 GLU A 41 2.312 17.120 3.449 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.252 16.877 1.990 1.00 0.00 H new ATOM 0 HG2 GLU A 41 1.133 16.129 0.833 1.00 0.00 H new ATOM 0 HG3 GLU A 41 0.246 16.571 2.278 1.00 0.00 H new ATOM 616 N ASN A 42 0.227 14.445 3.173 1.00 0.00 N ATOM 617 CA ASN A 42 -0.958 14.006 3.900 1.00 0.00 C ATOM 618 C ASN A 42 -0.641 12.799 4.779 1.00 0.00 C ATOM 619 O ASN A 42 -1.055 12.735 5.937 1.00 0.00 O ATOM 620 CB ASN A 42 -2.082 13.657 2.923 1.00 0.00 C ATOM 621 CG ASN A 42 -3.458 13.855 3.530 1.00 0.00 C ATOM 622 OD1 ASN A 42 -3.760 13.322 4.597 1.00 0.00 O ATOM 623 ND2 ASN A 42 -4.300 14.624 2.849 1.00 0.00 N ATOM 0 H ASN A 42 0.071 14.624 2.181 1.00 0.00 H new ATOM 0 HA ASN A 42 -1.284 14.825 4.541 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -1.989 14.276 2.031 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -1.974 12.620 2.605 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -5.240 14.793 3.207 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -4.007 15.046 1.968 1.00 0.00 H new ATOM 630 N VAL A 43 0.097 11.845 4.221 1.00 0.00 N ATOM 631 CA VAL A 43 0.472 10.642 4.954 1.00 0.00 C ATOM 632 C VAL A 43 1.470 10.961 6.061 1.00 0.00 C ATOM 633 O VAL A 43 2.289 11.870 5.929 1.00 0.00 O ATOM 634 CB VAL A 43 1.082 9.582 4.017 1.00 0.00 C ATOM 635 CG1 VAL A 43 2.290 10.146 3.286 1.00 0.00 C ATOM 636 CG2 VAL A 43 1.458 8.333 4.800 1.00 0.00 C ATOM 0 H VAL A 43 0.447 11.882 3.264 1.00 0.00 H new ATOM 0 HA VAL A 43 -0.441 10.243 5.397 1.00 0.00 H new ATOM 0 HB VAL A 43 0.334 9.306 3.273 1.00 0.00 H new ATOM 0 HG11 VAL A 43 2.707 9.383 2.629 1.00 0.00 H new ATOM 0 HG12 VAL A 43 1.986 11.009 2.693 1.00 0.00 H new ATOM 0 HG13 VAL A 43 3.044 10.452 4.011 1.00 0.00 H new ATOM 0 HG21 VAL A 43 1.887 7.595 4.123 1.00 0.00 H new ATOM 0 HG22 VAL A 43 2.189 8.590 5.567 1.00 0.00 H new ATOM 0 HG23 VAL A 43 0.568 7.918 5.272 1.00 0.00 H new ATOM 646 N ALA A 44 1.397 10.205 7.152 1.00 0.00 N ATOM 647 CA ALA A 44 2.296 10.405 8.281 1.00 0.00 C ATOM 648 C ALA A 44 3.537 9.527 8.158 1.00 0.00 C ATOM 649 O ALA A 44 4.653 10.026 8.015 1.00 0.00 O ATOM 650 CB ALA A 44 1.573 10.120 9.589 1.00 0.00 C ATOM 0 H ALA A 44 0.724 9.449 7.277 1.00 0.00 H new ATOM 0 HA ALA A 44 2.618 11.446 8.276 1.00 0.00 H new ATOM 0 HB1 ALA A 44 2.257 10.273 10.424 1.00 0.00 H new ATOM 0 HB2 ALA A 44 0.722 10.794 9.689 1.00 0.00 H new ATOM 0 HB3 ALA A 44 1.221 9.088 9.593 1.00 0.00 H new ATOM 656 N LYS A 45 3.335 8.215 8.216 1.00 0.00 N ATOM 657 CA LYS A 45 4.436 7.265 8.110 1.00 0.00 C ATOM 658 C LYS A 45 4.607 6.788 6.672 1.00 0.00 C ATOM 659 O LYS A 45 3.638 6.408 6.014 1.00 0.00 O ATOM 660 CB LYS A 45 4.193 6.067 9.031 1.00 0.00 C ATOM 661 CG LYS A 45 4.727 6.265 10.439 1.00 0.00 C ATOM 662 CD LYS A 45 4.023 5.358 11.435 1.00 0.00 C ATOM 663 CE LYS A 45 4.610 3.954 11.422 1.00 0.00 C ATOM 664 NZ LYS A 45 3.955 3.089 10.403 1.00 0.00 N ATOM 0 H LYS A 45 2.418 7.785 8.336 1.00 0.00 H new ATOM 0 HA LYS A 45 5.351 7.772 8.417 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.122 5.870 9.082 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.660 5.184 8.595 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.798 6.062 10.455 1.00 0.00 H new ATOM 0 HG3 LYS A 45 4.595 7.305 10.736 1.00 0.00 H new ATOM 0 HD2 LYS A 45 4.108 5.780 12.436 1.00 0.00 H new ATOM 0 HD3 LYS A 45 2.960 5.311 11.198 1.00 0.00 H new ATOM 0 HE2 LYS A 45 5.679 4.009 11.218 1.00 0.00 H new ATOM 0 HE3 LYS A 45 4.496 3.504 12.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 3.867 2.121 10.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 3.009 3.464 10.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 4.530 3.077 9.536 1.00 0.00 H new ATOM 678 N PHE A 46 5.845 6.807 6.190 1.00 0.00 N ATOM 679 CA PHE A 46 6.142 6.376 4.829 1.00 0.00 C ATOM 680 C PHE A 46 6.491 4.891 4.793 1.00 0.00 C ATOM 681 O PHE A 46 7.593 4.491 5.171 1.00 0.00 O ATOM 682 CB PHE A 46 7.298 7.196 4.252 1.00 0.00 C ATOM 683 CG PHE A 46 6.967 8.650 4.068 1.00 0.00 C ATOM 684 CD1 PHE A 46 6.622 9.438 5.154 1.00 0.00 C ATOM 685 CD2 PHE A 46 7.002 9.229 2.810 1.00 0.00 C ATOM 686 CE1 PHE A 46 6.317 10.776 4.988 1.00 0.00 C ATOM 687 CE2 PHE A 46 6.698 10.566 2.637 1.00 0.00 C ATOM 688 CZ PHE A 46 6.356 11.341 3.728 1.00 0.00 C ATOM 0 H PHE A 46 6.659 7.116 6.722 1.00 0.00 H new ATOM 0 HA PHE A 46 5.252 6.538 4.221 1.00 0.00 H new ATOM 0 HB2 PHE A 46 8.161 7.109 4.913 1.00 0.00 H new ATOM 0 HB3 PHE A 46 7.589 6.773 3.290 1.00 0.00 H new ATOM 0 HD1 PHE A 46 6.591 9.002 6.142 1.00 0.00 H new ATOM 0 HD2 PHE A 46 7.270 8.628 1.954 1.00 0.00 H new ATOM 0 HE1 PHE A 46 6.048 11.379 5.843 1.00 0.00 H new ATOM 0 HE2 PHE A 46 6.728 11.004 1.650 1.00 0.00 H new ATOM 0 HZ PHE A 46 6.120 12.387 3.596 1.00 0.00 H new ATOM 698 N HIS A 47 5.545 4.077 4.337 1.00 0.00 N ATOM 699 CA HIS A 47 5.751 2.636 4.251 1.00 0.00 C ATOM 700 C HIS A 47 6.331 2.249 2.894 1.00 0.00 C ATOM 701 O HIS A 47 5.684 2.417 1.860 1.00 0.00 O ATOM 702 CB HIS A 47 4.433 1.896 4.485 1.00 0.00 C ATOM 703 CG HIS A 47 4.158 1.605 5.928 1.00 0.00 C ATOM 704 ND1 HIS A 47 4.246 0.341 6.472 1.00 0.00 N ATOM 705 CD2 HIS A 47 3.795 2.425 6.943 1.00 0.00 C ATOM 706 CE1 HIS A 47 3.948 0.395 7.758 1.00 0.00 C ATOM 707 NE2 HIS A 47 3.671 1.648 8.069 1.00 0.00 N ATOM 0 H HIS A 47 4.627 4.391 4.021 1.00 0.00 H new ATOM 0 HA HIS A 47 6.463 2.349 5.025 1.00 0.00 H new ATOM 0 HB2 HIS A 47 3.615 2.492 4.081 1.00 0.00 H new ATOM 0 HB3 HIS A 47 4.449 0.958 3.930 1.00 0.00 H new ATOM 0 HD1 HIS A 47 4.501 -0.504 5.961 1.00 0.00 H new ATOM 0 HD2 HIS A 47 3.633 3.491 6.879 1.00 0.00 H new ATOM 0 HE1 HIS A 47 3.933 -0.443 8.439 1.00 0.00 H new ATOM 715 N CYS A 48 7.555 1.732 2.905 1.00 0.00 N ATOM 716 CA CYS A 48 8.223 1.323 1.676 1.00 0.00 C ATOM 717 C CYS A 48 7.255 0.598 0.745 1.00 0.00 C ATOM 718 O CYS A 48 6.489 -0.271 1.160 1.00 0.00 O ATOM 719 CB CYS A 48 9.414 0.417 1.995 1.00 0.00 C ATOM 720 SG CYS A 48 10.357 -0.117 0.531 1.00 0.00 S ATOM 0 H CYS A 48 8.104 1.586 3.752 1.00 0.00 H new ATOM 0 HA CYS A 48 8.582 2.220 1.172 1.00 0.00 H new ATOM 0 HB2 CYS A 48 10.085 0.943 2.674 1.00 0.00 H new ATOM 0 HB3 CYS A 48 9.054 -0.466 2.523 1.00 0.00 H new ATOM 0 HG CYS A 48 11.159 0.837 0.160 1.00 0.00 H new ATOM 725 N PRO A 49 7.289 0.964 -0.545 1.00 0.00 N ATOM 726 CA PRO A 49 6.422 0.362 -1.562 1.00 0.00 C ATOM 727 C PRO A 49 6.798 -1.085 -1.861 1.00 0.00 C ATOM 728 O PRO A 49 6.177 -1.738 -2.701 1.00 0.00 O ATOM 729 CB PRO A 49 6.656 1.240 -2.793 1.00 0.00 C ATOM 730 CG PRO A 49 8.016 1.816 -2.595 1.00 0.00 C ATOM 731 CD PRO A 49 8.178 1.994 -1.110 1.00 0.00 C ATOM 0 HA PRO A 49 5.381 0.325 -1.240 1.00 0.00 H new ATOM 0 HB2 PRO A 49 6.604 0.656 -3.712 1.00 0.00 H new ATOM 0 HB3 PRO A 49 5.902 2.023 -2.870 1.00 0.00 H new ATOM 0 HG2 PRO A 49 8.783 1.152 -2.994 1.00 0.00 H new ATOM 0 HG3 PRO A 49 8.116 2.768 -3.115 1.00 0.00 H new ATOM 0 HD2 PRO A 49 9.212 1.848 -0.798 1.00 0.00 H new ATOM 0 HD3 PRO A 49 7.887 2.995 -0.791 1.00 0.00 H new ATOM 739 N HIS A 50 7.818 -1.582 -1.168 1.00 0.00 N ATOM 740 CA HIS A 50 8.276 -2.954 -1.359 1.00 0.00 C ATOM 741 C HIS A 50 8.131 -3.759 -0.071 1.00 0.00 C ATOM 742 O HIS A 50 7.286 -4.650 0.025 1.00 0.00 O ATOM 743 CB HIS A 50 9.733 -2.968 -1.822 1.00 0.00 C ATOM 744 CG HIS A 50 10.021 -1.995 -2.924 1.00 0.00 C ATOM 745 ND1 HIS A 50 9.322 -1.977 -4.113 1.00 0.00 N ATOM 746 CD2 HIS A 50 10.936 -1.002 -3.012 1.00 0.00 C ATOM 747 CE1 HIS A 50 9.797 -1.016 -4.885 1.00 0.00 C ATOM 748 NE2 HIS A 50 10.777 -0.409 -4.240 1.00 0.00 N ATOM 0 H HIS A 50 8.343 -1.056 -0.470 1.00 0.00 H new ATOM 0 HA HIS A 50 7.655 -3.415 -2.127 1.00 0.00 H new ATOM 0 HB2 HIS A 50 10.378 -2.743 -0.972 1.00 0.00 H new ATOM 0 HB3 HIS A 50 9.989 -3.972 -2.159 1.00 0.00 H new ATOM 0 HD1 HIS A 50 8.558 -2.607 -4.358 1.00 0.00 H new ATOM 0 HD2 HIS A 50 11.657 -0.727 -2.257 1.00 0.00 H new ATOM 0 HE1 HIS A 50 9.444 -0.769 -5.875 1.00 0.00 H new ATOM 756 N CYS A 51 8.961 -3.441 0.916 1.00 0.00 N ATOM 757 CA CYS A 51 8.927 -4.135 2.198 1.00 0.00 C ATOM 758 C CYS A 51 8.195 -3.304 3.247 1.00 0.00 C ATOM 759 O CYS A 51 7.702 -2.214 2.957 1.00 0.00 O ATOM 760 CB CYS A 51 10.349 -4.440 2.674 1.00 0.00 C ATOM 761 SG CYS A 51 11.320 -2.961 3.109 1.00 0.00 S ATOM 0 H CYS A 51 9.666 -2.707 0.853 1.00 0.00 H new ATOM 0 HA CYS A 51 8.388 -5.072 2.062 1.00 0.00 H new ATOM 0 HB2 CYS A 51 10.297 -5.096 3.543 1.00 0.00 H new ATOM 0 HB3 CYS A 51 10.873 -4.988 1.891 1.00 0.00 H new ATOM 0 HG CYS A 51 12.506 -3.320 3.501 1.00 0.00 H new ATOM 766 N ASP A 52 8.128 -3.827 4.467 1.00 0.00 N ATOM 767 CA ASP A 52 7.457 -3.133 5.560 1.00 0.00 C ATOM 768 C ASP A 52 8.462 -2.374 6.420 1.00 0.00 C ATOM 769 O ASP A 52 8.792 -2.795 7.529 1.00 0.00 O ATOM 770 CB ASP A 52 6.679 -4.129 6.422 1.00 0.00 C ATOM 771 CG ASP A 52 5.438 -4.651 5.726 1.00 0.00 C ATOM 772 OD1 ASP A 52 4.415 -3.935 5.720 1.00 0.00 O ATOM 773 OD2 ASP A 52 5.489 -5.777 5.188 1.00 0.00 O ATOM 0 H ASP A 52 8.530 -4.729 4.723 1.00 0.00 H new ATOM 0 HA ASP A 52 6.760 -2.415 5.129 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.327 -4.967 6.679 1.00 0.00 H new ATOM 0 HB3 ASP A 52 6.392 -3.649 7.358 1.00 0.00 H new ATOM 778 N THR A 53 8.948 -1.250 5.900 1.00 0.00 N ATOM 779 CA THR A 53 9.917 -0.433 6.619 1.00 0.00 C ATOM 780 C THR A 53 9.436 1.008 6.744 1.00 0.00 C ATOM 781 O THR A 53 9.178 1.676 5.742 1.00 0.00 O ATOM 782 CB THR A 53 11.290 -0.445 5.920 1.00 0.00 C ATOM 783 OG1 THR A 53 11.928 -1.712 6.116 1.00 0.00 O ATOM 784 CG2 THR A 53 12.181 0.665 6.458 1.00 0.00 C ATOM 0 H THR A 53 8.686 -0.886 4.984 1.00 0.00 H new ATOM 0 HA THR A 53 10.020 -0.866 7.614 1.00 0.00 H new ATOM 0 HB THR A 53 11.132 -0.279 4.854 1.00 0.00 H new ATOM 0 HG1 THR A 53 11.848 -2.248 5.300 1.00 0.00 H new ATOM 0 HG21 THR A 53 13.145 0.637 5.950 1.00 0.00 H new ATOM 0 HG22 THR A 53 11.706 1.630 6.282 1.00 0.00 H new ATOM 0 HG23 THR A 53 12.331 0.524 7.528 1.00 0.00 H new ATOM 792 N VAL A 54 9.318 1.483 7.980 1.00 0.00 N ATOM 793 CA VAL A 54 8.869 2.846 8.236 1.00 0.00 C ATOM 794 C VAL A 54 9.950 3.858 7.870 1.00 0.00 C ATOM 795 O VAL A 54 11.083 3.770 8.344 1.00 0.00 O ATOM 796 CB VAL A 54 8.478 3.041 9.713 1.00 0.00 C ATOM 797 CG1 VAL A 54 8.123 4.495 9.984 1.00 0.00 C ATOM 798 CG2 VAL A 54 7.323 2.123 10.083 1.00 0.00 C ATOM 0 H VAL A 54 9.527 0.943 8.820 1.00 0.00 H new ATOM 0 HA VAL A 54 7.992 3.013 7.611 1.00 0.00 H new ATOM 0 HB VAL A 54 9.334 2.780 10.335 1.00 0.00 H new ATOM 0 HG11 VAL A 54 7.849 4.613 11.032 1.00 0.00 H new ATOM 0 HG12 VAL A 54 8.982 5.127 9.759 1.00 0.00 H new ATOM 0 HG13 VAL A 54 7.283 4.788 9.354 1.00 0.00 H new ATOM 0 HG21 VAL A 54 7.059 2.274 11.130 1.00 0.00 H new ATOM 0 HG22 VAL A 54 6.461 2.351 9.455 1.00 0.00 H new ATOM 0 HG23 VAL A 54 7.619 1.085 9.929 1.00 0.00 H new ATOM 808 N ILE A 55 9.591 4.818 7.024 1.00 0.00 N ATOM 809 CA ILE A 55 10.530 5.848 6.596 1.00 0.00 C ATOM 810 C ILE A 55 10.055 7.234 7.019 1.00 0.00 C ATOM 811 O ILE A 55 8.873 7.556 6.911 1.00 0.00 O ATOM 812 CB ILE A 55 10.728 5.829 5.069 1.00 0.00 C ATOM 813 CG1 ILE A 55 11.090 4.419 4.597 1.00 0.00 C ATOM 814 CG2 ILE A 55 11.806 6.823 4.662 1.00 0.00 C ATOM 815 CD1 ILE A 55 12.490 3.994 4.981 1.00 0.00 C ATOM 0 H ILE A 55 8.658 4.904 6.622 1.00 0.00 H new ATOM 0 HA ILE A 55 11.482 5.629 7.080 1.00 0.00 H new ATOM 0 HB ILE A 55 9.792 6.122 4.593 1.00 0.00 H new ATOM 0 HG12 ILE A 55 10.376 3.710 5.016 1.00 0.00 H new ATOM 0 HG13 ILE A 55 10.989 4.370 3.513 1.00 0.00 H new ATOM 0 HG21 ILE A 55 11.934 6.798 3.580 1.00 0.00 H new ATOM 0 HG22 ILE A 55 11.511 7.826 4.969 1.00 0.00 H new ATOM 0 HG23 ILE A 55 12.746 6.558 5.145 1.00 0.00 H new ATOM 0 HD11 ILE A 55 12.677 2.985 4.614 1.00 0.00 H new ATOM 0 HD12 ILE A 55 13.213 4.681 4.540 1.00 0.00 H new ATOM 0 HD13 ILE A 55 12.590 4.010 6.066 1.00 0.00 H new ATOM 827 N ALA A 56 10.987 8.051 7.498 1.00 0.00 N ATOM 828 CA ALA A 56 10.665 9.405 7.934 1.00 0.00 C ATOM 829 C ALA A 56 11.033 10.427 6.864 1.00 0.00 C ATOM 830 O ALA A 56 10.163 10.955 6.172 1.00 0.00 O ATOM 831 CB ALA A 56 11.380 9.723 9.239 1.00 0.00 C ATOM 0 H ALA A 56 11.971 7.799 7.594 1.00 0.00 H new ATOM 0 HA ALA A 56 9.589 9.462 8.099 1.00 0.00 H new ATOM 0 HB1 ALA A 56 11.131 10.737 9.553 1.00 0.00 H new ATOM 0 HB2 ALA A 56 11.065 9.017 10.008 1.00 0.00 H new ATOM 0 HB3 ALA A 56 12.457 9.643 9.093 1.00 0.00 H new ATOM 837 N ARG A 57 12.327 10.703 6.735 1.00 0.00 N ATOM 838 CA ARG A 57 12.809 11.664 5.751 1.00 0.00 C ATOM 839 C ARG A 57 12.460 11.214 4.335 1.00 0.00 C ATOM 840 O ARG A 57 12.913 10.165 3.876 1.00 0.00 O ATOM 841 CB ARG A 57 14.322 11.845 5.882 1.00 0.00 C ATOM 842 CG ARG A 57 14.904 12.841 4.892 1.00 0.00 C ATOM 843 CD ARG A 57 14.418 14.254 5.171 1.00 0.00 C ATOM 844 NE ARG A 57 14.643 15.145 4.036 1.00 0.00 N ATOM 845 CZ ARG A 57 13.935 16.247 3.816 1.00 0.00 C ATOM 846 NH1 ARG A 57 12.964 16.593 4.649 1.00 0.00 N ATOM 847 NH2 ARG A 57 14.200 17.007 2.760 1.00 0.00 N ATOM 0 H ARG A 57 13.060 10.274 7.300 1.00 0.00 H new ATOM 0 HA ARG A 57 12.318 12.618 5.942 1.00 0.00 H new ATOM 0 HB2 ARG A 57 14.554 12.175 6.895 1.00 0.00 H new ATOM 0 HB3 ARG A 57 14.808 10.880 5.742 1.00 0.00 H new ATOM 0 HG2 ARG A 57 15.992 12.813 4.944 1.00 0.00 H new ATOM 0 HG3 ARG A 57 14.625 12.553 3.878 1.00 0.00 H new ATOM 0 HD2 ARG A 57 13.354 14.231 5.408 1.00 0.00 H new ATOM 0 HD3 ARG A 57 14.932 14.647 6.048 1.00 0.00 H new ATOM 0 HE ARG A 57 15.384 14.908 3.376 1.00 0.00 H new ATOM 0 HH11 ARG A 57 12.758 16.012 5.462 1.00 0.00 H new ATOM 0 HH12 ARG A 57 12.422 17.440 4.477 1.00 0.00 H new ATOM 0 HH21 ARG A 57 14.947 16.745 2.117 1.00 0.00 H new ATOM 0 HH22 ARG A 57 13.656 17.853 2.591 1.00 0.00 H new ATOM 861 N LYS A 58 11.652 12.013 3.648 1.00 0.00 N ATOM 862 CA LYS A 58 11.242 11.699 2.284 1.00 0.00 C ATOM 863 C LYS A 58 12.444 11.305 1.432 1.00 0.00 C ATOM 864 O LYS A 58 12.437 10.265 0.775 1.00 0.00 O ATOM 865 CB LYS A 58 10.528 12.898 1.655 1.00 0.00 C ATOM 866 CG LYS A 58 10.098 12.664 0.217 1.00 0.00 C ATOM 867 CD LYS A 58 8.968 11.652 0.131 1.00 0.00 C ATOM 868 CE LYS A 58 8.626 11.320 -1.313 1.00 0.00 C ATOM 869 NZ LYS A 58 9.735 10.596 -1.994 1.00 0.00 N ATOM 0 H LYS A 58 11.267 12.884 4.013 1.00 0.00 H new ATOM 0 HA LYS A 58 10.554 10.854 2.323 1.00 0.00 H new ATOM 0 HB2 LYS A 58 9.650 13.142 2.253 1.00 0.00 H new ATOM 0 HB3 LYS A 58 11.189 13.764 1.691 1.00 0.00 H new ATOM 0 HG2 LYS A 58 9.778 13.607 -0.226 1.00 0.00 H new ATOM 0 HG3 LYS A 58 10.949 12.311 -0.365 1.00 0.00 H new ATOM 0 HD2 LYS A 58 9.253 10.741 0.657 1.00 0.00 H new ATOM 0 HD3 LYS A 58 8.085 12.047 0.633 1.00 0.00 H new ATOM 0 HE2 LYS A 58 7.723 10.710 -1.341 1.00 0.00 H new ATOM 0 HE3 LYS A 58 8.406 12.240 -1.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 9.344 9.978 -2.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 10.385 11.284 -2.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 10.252 10.020 -1.299 1.00 0.00 H new ATOM 883 N SER A 59 13.476 12.143 1.450 1.00 0.00 N ATOM 884 CA SER A 59 14.685 11.883 0.676 1.00 0.00 C ATOM 885 C SER A 59 15.277 10.523 1.035 1.00 0.00 C ATOM 886 O SER A 59 15.613 9.729 0.157 1.00 0.00 O ATOM 887 CB SER A 59 15.719 12.983 0.922 1.00 0.00 C ATOM 888 OG SER A 59 16.957 12.665 0.309 1.00 0.00 O ATOM 0 H SER A 59 13.499 13.007 1.992 1.00 0.00 H new ATOM 0 HA SER A 59 14.417 11.876 -0.380 1.00 0.00 H new ATOM 0 HB2 SER A 59 15.348 13.930 0.530 1.00 0.00 H new ATOM 0 HB3 SER A 59 15.864 13.117 1.994 1.00 0.00 H new ATOM 0 HG SER A 59 17.601 13.384 0.479 1.00 0.00 H new ATOM 894 N ASP A 60 15.403 10.264 2.332 1.00 0.00 N ATOM 895 CA ASP A 60 15.954 9.000 2.809 1.00 0.00 C ATOM 896 C ASP A 60 15.296 7.819 2.102 1.00 0.00 C ATOM 897 O ASP A 60 15.965 6.856 1.725 1.00 0.00 O ATOM 898 CB ASP A 60 15.765 8.875 4.321 1.00 0.00 C ATOM 899 CG ASP A 60 16.805 9.655 5.101 1.00 0.00 C ATOM 900 OD1 ASP A 60 17.270 10.697 4.594 1.00 0.00 O ATOM 901 OD2 ASP A 60 17.154 9.223 6.219 1.00 0.00 O ATOM 0 H ASP A 60 15.131 10.912 3.072 1.00 0.00 H new ATOM 0 HA ASP A 60 17.020 8.988 2.582 1.00 0.00 H new ATOM 0 HB2 ASP A 60 14.771 9.231 4.591 1.00 0.00 H new ATOM 0 HB3 ASP A 60 15.815 7.824 4.605 1.00 0.00 H new ATOM 906 N LEU A 61 13.982 7.899 1.926 1.00 0.00 N ATOM 907 CA LEU A 61 13.232 6.837 1.265 1.00 0.00 C ATOM 908 C LEU A 61 14.037 6.235 0.117 1.00 0.00 C ATOM 909 O LEU A 61 14.099 5.017 -0.039 1.00 0.00 O ATOM 910 CB LEU A 61 11.899 7.375 0.742 1.00 0.00 C ATOM 911 CG LEU A 61 11.029 6.381 -0.028 1.00 0.00 C ATOM 912 CD1 LEU A 61 10.602 5.234 0.875 1.00 0.00 C ATOM 913 CD2 LEU A 61 9.813 7.080 -0.616 1.00 0.00 C ATOM 0 H LEU A 61 13.414 8.689 2.232 1.00 0.00 H new ATOM 0 HA LEU A 61 13.037 6.054 1.998 1.00 0.00 H new ATOM 0 HB2 LEU A 61 11.324 7.750 1.589 1.00 0.00 H new ATOM 0 HB3 LEU A 61 12.103 8.227 0.093 1.00 0.00 H new ATOM 0 HG LEU A 61 11.619 5.971 -0.848 1.00 0.00 H new ATOM 0 HD11 LEU A 61 9.984 4.537 0.310 1.00 0.00 H new ATOM 0 HD12 LEU A 61 11.486 4.716 1.247 1.00 0.00 H new ATOM 0 HD13 LEU A 61 10.030 5.626 1.716 1.00 0.00 H new ATOM 0 HD21 LEU A 61 9.206 6.357 -1.160 1.00 0.00 H new ATOM 0 HD22 LEU A 61 9.222 7.519 0.188 1.00 0.00 H new ATOM 0 HD23 LEU A 61 10.139 7.866 -1.297 1.00 0.00 H new ATOM 925 N GLY A 62 14.653 7.100 -0.683 1.00 0.00 N ATOM 926 CA GLY A 62 15.448 6.635 -1.805 1.00 0.00 C ATOM 927 C GLY A 62 16.613 5.768 -1.371 1.00 0.00 C ATOM 928 O GLY A 62 16.799 4.664 -1.882 1.00 0.00 O ATOM 0 H GLY A 62 14.616 8.114 -0.574 1.00 0.00 H new ATOM 0 HA2 GLY A 62 14.813 6.070 -2.487 1.00 0.00 H new ATOM 0 HA3 GLY A 62 15.825 7.494 -2.360 1.00 0.00 H new ATOM 932 N VAL A 63 17.402 6.270 -0.426 1.00 0.00 N ATOM 933 CA VAL A 63 18.556 5.533 0.076 1.00 0.00 C ATOM 934 C VAL A 63 18.183 4.097 0.424 1.00 0.00 C ATOM 935 O VAL A 63 18.936 3.163 0.145 1.00 0.00 O ATOM 936 CB VAL A 63 19.155 6.212 1.322 1.00 0.00 C ATOM 937 CG1 VAL A 63 20.319 5.397 1.866 1.00 0.00 C ATOM 938 CG2 VAL A 63 19.594 7.631 0.996 1.00 0.00 C ATOM 0 H VAL A 63 17.263 7.183 0.007 1.00 0.00 H new ATOM 0 HA VAL A 63 19.300 5.529 -0.721 1.00 0.00 H new ATOM 0 HB VAL A 63 18.386 6.262 2.093 1.00 0.00 H new ATOM 0 HG11 VAL A 63 20.730 5.892 2.746 1.00 0.00 H new ATOM 0 HG12 VAL A 63 19.970 4.401 2.139 1.00 0.00 H new ATOM 0 HG13 VAL A 63 21.093 5.313 1.103 1.00 0.00 H new ATOM 0 HG21 VAL A 63 20.015 8.096 1.888 1.00 0.00 H new ATOM 0 HG22 VAL A 63 20.348 7.607 0.209 1.00 0.00 H new ATOM 0 HG23 VAL A 63 18.734 8.209 0.657 1.00 0.00 H new ATOM 948 N HIS A 64 17.014 3.926 1.034 1.00 0.00 N ATOM 949 CA HIS A 64 16.539 2.601 1.419 1.00 0.00 C ATOM 950 C HIS A 64 16.177 1.775 0.188 1.00 0.00 C ATOM 951 O HIS A 64 16.320 0.552 0.185 1.00 0.00 O ATOM 952 CB HIS A 64 15.327 2.720 2.343 1.00 0.00 C ATOM 953 CG HIS A 64 14.563 1.440 2.496 1.00 0.00 C ATOM 954 ND1 HIS A 64 14.993 0.398 3.291 1.00 0.00 N ATOM 955 CD2 HIS A 64 13.391 1.039 1.953 1.00 0.00 C ATOM 956 CE1 HIS A 64 14.118 -0.590 3.227 1.00 0.00 C ATOM 957 NE2 HIS A 64 13.136 -0.226 2.422 1.00 0.00 N ATOM 0 H HIS A 64 16.379 4.688 1.272 1.00 0.00 H new ATOM 0 HA HIS A 64 17.343 2.093 1.951 1.00 0.00 H new ATOM 0 HB2 HIS A 64 15.661 3.054 3.325 1.00 0.00 H new ATOM 0 HB3 HIS A 64 14.659 3.489 1.955 1.00 0.00 H new ATOM 0 HD2 HIS A 64 12.771 1.608 1.276 1.00 0.00 H new ATOM 0 HE1 HIS A 64 14.193 -1.535 3.745 1.00 0.00 H new ATOM 0 HE2 HIS A 64 12.321 -0.792 2.187 1.00 0.00 H new ATOM 965 N LEU A 65 15.707 2.451 -0.854 1.00 0.00 N ATOM 966 CA LEU A 65 15.323 1.779 -2.091 1.00 0.00 C ATOM 967 C LEU A 65 16.554 1.318 -2.865 1.00 0.00 C ATOM 968 O LEU A 65 16.532 0.278 -3.524 1.00 0.00 O ATOM 969 CB LEU A 65 14.480 2.713 -2.961 1.00 0.00 C ATOM 970 CG LEU A 65 12.987 2.769 -2.635 1.00 0.00 C ATOM 971 CD1 LEU A 65 12.337 3.966 -3.310 1.00 0.00 C ATOM 972 CD2 LEU A 65 12.300 1.478 -3.058 1.00 0.00 C ATOM 0 H LEU A 65 15.582 3.463 -0.868 1.00 0.00 H new ATOM 0 HA LEU A 65 14.731 0.902 -1.830 1.00 0.00 H new ATOM 0 HB2 LEU A 65 14.888 3.721 -2.878 1.00 0.00 H new ATOM 0 HB3 LEU A 65 14.593 2.408 -4.001 1.00 0.00 H new ATOM 0 HG LEU A 65 12.875 2.881 -1.557 1.00 0.00 H new ATOM 0 HD11 LEU A 65 11.275 3.989 -3.066 1.00 0.00 H new ATOM 0 HD12 LEU A 65 12.810 4.883 -2.958 1.00 0.00 H new ATOM 0 HD13 LEU A 65 12.460 3.886 -4.390 1.00 0.00 H new ATOM 0 HD21 LEU A 65 11.238 1.535 -2.818 1.00 0.00 H new ATOM 0 HD22 LEU A 65 12.423 1.336 -4.132 1.00 0.00 H new ATOM 0 HD23 LEU A 65 12.747 0.637 -2.527 1.00 0.00 H new ATOM 984 N ARG A 66 17.627 2.098 -2.778 1.00 0.00 N ATOM 985 CA ARG A 66 18.868 1.769 -3.470 1.00 0.00 C ATOM 986 C ARG A 66 19.743 0.858 -2.613 1.00 0.00 C ATOM 987 O ARG A 66 20.538 0.075 -3.132 1.00 0.00 O ATOM 988 CB ARG A 66 19.634 3.045 -3.822 1.00 0.00 C ATOM 989 CG ARG A 66 18.838 4.017 -4.678 1.00 0.00 C ATOM 990 CD ARG A 66 19.751 4.923 -5.489 1.00 0.00 C ATOM 991 NE ARG A 66 18.997 5.880 -6.294 1.00 0.00 N ATOM 992 CZ ARG A 66 19.502 6.511 -7.349 1.00 0.00 C ATOM 993 NH1 ARG A 66 20.753 6.286 -7.724 1.00 0.00 N ATOM 994 NH2 ARG A 66 18.753 7.367 -8.032 1.00 0.00 N ATOM 0 H ARG A 66 17.662 2.961 -2.236 1.00 0.00 H new ATOM 0 HA ARG A 66 18.613 1.241 -4.389 1.00 0.00 H new ATOM 0 HB2 ARG A 66 19.932 3.545 -2.901 1.00 0.00 H new ATOM 0 HB3 ARG A 66 20.549 2.775 -4.349 1.00 0.00 H new ATOM 0 HG2 ARG A 66 18.185 3.461 -5.351 1.00 0.00 H new ATOM 0 HG3 ARG A 66 18.196 4.624 -4.040 1.00 0.00 H new ATOM 0 HD2 ARG A 66 20.418 5.462 -4.816 1.00 0.00 H new ATOM 0 HD3 ARG A 66 20.378 4.315 -6.141 1.00 0.00 H new ATOM 0 HE ARG A 66 18.031 6.075 -6.032 1.00 0.00 H new ATOM 0 HH11 ARG A 66 21.331 5.627 -7.202 1.00 0.00 H new ATOM 0 HH12 ARG A 66 21.138 6.772 -8.534 1.00 0.00 H new ATOM 0 HH21 ARG A 66 17.789 7.541 -7.747 1.00 0.00 H new ATOM 0 HH22 ARG A 66 19.141 7.851 -8.842 1.00 0.00 H new ATOM 1008 N LYS A 67 19.590 0.967 -1.297 1.00 0.00 N ATOM 1009 CA LYS A 67 20.365 0.154 -0.367 1.00 0.00 C ATOM 1010 C LYS A 67 19.781 -1.251 -0.256 1.00 0.00 C ATOM 1011 O LYS A 67 20.406 -2.227 -0.671 1.00 0.00 O ATOM 1012 CB LYS A 67 20.399 0.814 1.013 1.00 0.00 C ATOM 1013 CG LYS A 67 21.466 1.887 1.148 1.00 0.00 C ATOM 1014 CD LYS A 67 21.812 2.148 2.604 1.00 0.00 C ATOM 1015 CE LYS A 67 23.255 2.604 2.761 1.00 0.00 C ATOM 1016 NZ LYS A 67 23.401 4.069 2.537 1.00 0.00 N ATOM 0 H LYS A 67 18.936 1.610 -0.851 1.00 0.00 H new ATOM 0 HA LYS A 67 21.382 0.077 -0.751 1.00 0.00 H new ATOM 0 HB2 LYS A 67 19.424 1.255 1.220 1.00 0.00 H new ATOM 0 HB3 LYS A 67 20.569 0.047 1.769 1.00 0.00 H new ATOM 0 HG2 LYS A 67 22.362 1.580 0.609 1.00 0.00 H new ATOM 0 HG3 LYS A 67 21.116 2.810 0.685 1.00 0.00 H new ATOM 0 HD2 LYS A 67 21.143 2.908 3.007 1.00 0.00 H new ATOM 0 HD3 LYS A 67 21.651 1.240 3.186 1.00 0.00 H new ATOM 0 HE2 LYS A 67 23.609 2.352 3.761 1.00 0.00 H new ATOM 0 HE3 LYS A 67 23.885 2.064 2.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 24.398 4.340 2.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 23.087 4.306 1.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 22.819 4.585 3.227 1.00 0.00 H new ATOM 1030 N GLN A 68 18.579 -1.345 0.305 1.00 0.00 N ATOM 1031 CA GLN A 68 17.912 -2.631 0.469 1.00 0.00 C ATOM 1032 C GLN A 68 17.577 -3.247 -0.886 1.00 0.00 C ATOM 1033 O GLN A 68 17.829 -4.430 -1.120 1.00 0.00 O ATOM 1034 CB GLN A 68 16.636 -2.465 1.296 1.00 0.00 C ATOM 1035 CG GLN A 68 16.879 -2.478 2.797 1.00 0.00 C ATOM 1036 CD GLN A 68 16.799 -3.871 3.390 1.00 0.00 C ATOM 1037 OE1 GLN A 68 15.863 -4.622 3.116 1.00 0.00 O ATOM 1038 NE2 GLN A 68 17.785 -4.223 4.207 1.00 0.00 N ATOM 0 H GLN A 68 18.048 -0.547 0.653 1.00 0.00 H new ATOM 0 HA GLN A 68 18.593 -3.301 0.994 1.00 0.00 H new ATOM 0 HB2 GLN A 68 16.155 -1.526 1.022 1.00 0.00 H new ATOM 0 HB3 GLN A 68 15.941 -3.265 1.042 1.00 0.00 H new ATOM 0 HG2 GLN A 68 17.861 -2.054 3.006 1.00 0.00 H new ATOM 0 HG3 GLN A 68 16.145 -1.837 3.285 1.00 0.00 H new ATOM 0 HE21 GLN A 68 18.541 -3.568 4.406 1.00 0.00 H new ATOM 0 HE22 GLN A 68 17.786 -5.149 4.636 1.00 0.00 H new ATOM 1047 N HIS A 69 17.008 -2.439 -1.774 1.00 0.00 N ATOM 1048 CA HIS A 69 16.639 -2.905 -3.106 1.00 0.00 C ATOM 1049 C HIS A 69 17.579 -2.331 -4.162 1.00 0.00 C ATOM 1050 O HIS A 69 18.353 -1.415 -3.886 1.00 0.00 O ATOM 1051 CB HIS A 69 15.196 -2.513 -3.424 1.00 0.00 C ATOM 1052 CG HIS A 69 14.231 -2.837 -2.325 1.00 0.00 C ATOM 1053 ND1 HIS A 69 13.505 -4.008 -2.281 1.00 0.00 N ATOM 1054 CD2 HIS A 69 13.876 -2.134 -1.224 1.00 0.00 C ATOM 1055 CE1 HIS A 69 12.744 -4.012 -1.202 1.00 0.00 C ATOM 1056 NE2 HIS A 69 12.950 -2.886 -0.543 1.00 0.00 N ATOM 0 H HIS A 69 16.792 -1.458 -1.596 1.00 0.00 H new ATOM 0 HA HIS A 69 16.724 -3.992 -3.121 1.00 0.00 H new ATOM 0 HB2 HIS A 69 15.155 -1.443 -3.628 1.00 0.00 H new ATOM 0 HB3 HIS A 69 14.882 -3.023 -4.334 1.00 0.00 H new ATOM 0 HD2 HIS A 69 14.251 -1.163 -0.935 1.00 0.00 H new ATOM 0 HE1 HIS A 69 12.068 -4.802 -0.908 1.00 0.00 H new ATOM 0 HE2 HIS A 69 12.495 -2.618 0.330 1.00 0.00 H new ATOM 1064 N SER A 70 17.507 -2.878 -5.371 1.00 0.00 N ATOM 1065 CA SER A 70 18.354 -2.425 -6.468 1.00 0.00 C ATOM 1066 C SER A 70 17.685 -1.291 -7.239 1.00 0.00 C ATOM 1067 O SER A 70 16.830 -1.527 -8.094 1.00 0.00 O ATOM 1068 CB SER A 70 18.667 -3.586 -7.413 1.00 0.00 C ATOM 1069 OG SER A 70 19.499 -3.165 -8.480 1.00 0.00 O ATOM 0 H SER A 70 16.870 -3.636 -5.616 1.00 0.00 H new ATOM 0 HA SER A 70 19.286 -2.051 -6.044 1.00 0.00 H new ATOM 0 HB2 SER A 70 19.157 -4.387 -6.860 1.00 0.00 H new ATOM 0 HB3 SER A 70 17.739 -3.995 -7.811 1.00 0.00 H new ATOM 0 HG SER A 70 19.686 -3.926 -9.069 1.00 0.00 H new ATOM 1075 N TYR A 71 18.079 -0.061 -6.931 1.00 0.00 N ATOM 1076 CA TYR A 71 17.516 1.110 -7.592 1.00 0.00 C ATOM 1077 C TYR A 71 18.613 2.092 -7.989 1.00 0.00 C ATOM 1078 O TYR A 71 18.382 3.298 -8.072 1.00 0.00 O ATOM 1079 CB TYR A 71 16.503 1.801 -6.677 1.00 0.00 C ATOM 1080 CG TYR A 71 15.080 1.335 -6.886 1.00 0.00 C ATOM 1081 CD1 TYR A 71 14.346 1.755 -7.989 1.00 0.00 C ATOM 1082 CD2 TYR A 71 14.470 0.475 -5.982 1.00 0.00 C ATOM 1083 CE1 TYR A 71 13.045 1.332 -8.184 1.00 0.00 C ATOM 1084 CE2 TYR A 71 13.171 0.045 -6.170 1.00 0.00 C ATOM 1085 CZ TYR A 71 12.462 0.477 -7.272 1.00 0.00 C ATOM 1086 OH TYR A 71 11.167 0.052 -7.462 1.00 0.00 O ATOM 0 H TYR A 71 18.786 0.151 -6.227 1.00 0.00 H new ATOM 0 HA TYR A 71 17.009 0.776 -8.497 1.00 0.00 H new ATOM 0 HB2 TYR A 71 16.785 1.625 -5.639 1.00 0.00 H new ATOM 0 HB3 TYR A 71 16.552 2.877 -6.843 1.00 0.00 H new ATOM 0 HD1 TYR A 71 14.800 2.423 -8.706 1.00 0.00 H new ATOM 0 HD2 TYR A 71 15.021 0.137 -5.117 1.00 0.00 H new ATOM 0 HE1 TYR A 71 12.488 1.669 -9.046 1.00 0.00 H new ATOM 0 HE2 TYR A 71 12.713 -0.626 -5.458 1.00 0.00 H new ATOM 0 HH TYR A 71 11.127 -0.924 -7.378 1.00 0.00 H new