USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 295 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 32 HIS : no HE2:sc= -2.18! C(o=-3.6!,f=-13!) USER MOD Set 1.2: P 57 TYR OH : rot -61:sc= -1.38 USER MOD Set 2.1: A 23 SER OG : rot 180:sc= -0.624 USER MOD Set 2.2: A 26 GLN : amide:sc= -1.68 K(o=-2.3,f=-6.5!) USER MOD Single : A 19 MET CE :methyl -157:sc= -8.27! (180deg=-9.77!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -138:sc= -1.42 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 15:sc= -0.874 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -12.3! C(o=-12!,f=-20!) USER MOD Single : A 35 GLN : amide:sc= -0.146 X(o=-0.15,f=0) USER MOD Single : A 36 THR OG1 : rot 71:sc= -0.458 USER MOD Single : A 37 THR OG1 : rot 13:sc= -0.906 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : P 58 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 123 N LEU A 13 5.559 2.858 -5.363 1.00 0.00 N ATOM 124 CA LEU A 13 5.182 1.516 -4.835 1.00 0.00 C ATOM 125 C LEU A 13 6.415 0.602 -4.836 1.00 0.00 C ATOM 126 O LEU A 13 7.205 0.645 -5.758 1.00 0.00 O ATOM 127 CB LEU A 13 4.122 0.988 -5.803 1.00 0.00 C ATOM 128 CG LEU A 13 2.977 0.362 -5.006 1.00 0.00 C ATOM 129 CD1 LEU A 13 2.252 1.454 -4.218 1.00 0.00 C ATOM 130 CD2 LEU A 13 1.994 -0.311 -5.964 1.00 0.00 C ATOM 0 HA LEU A 13 4.806 1.558 -3.813 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.746 1.799 -6.426 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.561 0.249 -6.473 1.00 0.00 H new ATOM 0 HG LEU A 13 3.378 -0.382 -4.317 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.435 1.010 -3.649 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.952 1.935 -3.534 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.852 2.196 -4.909 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.178 -0.757 -5.395 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.592 0.431 -6.653 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.510 -1.088 -6.528 1.00 0.00 H new ATOM 142 N PRO A 14 6.550 -0.192 -3.805 1.00 0.00 N ATOM 143 CA PRO A 14 7.709 -1.103 -3.708 1.00 0.00 C ATOM 144 C PRO A 14 7.453 -2.397 -4.487 1.00 0.00 C ATOM 145 O PRO A 14 6.354 -2.660 -4.934 1.00 0.00 O ATOM 146 CB PRO A 14 7.831 -1.362 -2.212 1.00 0.00 C ATOM 147 CG PRO A 14 6.466 -1.114 -1.639 1.00 0.00 C ATOM 148 CD PRO A 14 5.657 -0.322 -2.644 1.00 0.00 C ATOM 0 HA PRO A 14 8.621 -0.686 -4.135 1.00 0.00 H new ATOM 0 HB2 PRO A 14 8.156 -2.384 -2.018 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.570 -0.701 -1.760 1.00 0.00 H new ATOM 0 HG2 PRO A 14 5.972 -2.060 -1.416 1.00 0.00 H new ATOM 0 HG3 PRO A 14 6.544 -0.566 -0.700 1.00 0.00 H new ATOM 0 HD2 PRO A 14 4.734 -0.838 -2.908 1.00 0.00 H new ATOM 0 HD3 PRO A 14 5.375 0.653 -2.248 1.00 0.00 H new ATOM 156 N ALA A 15 8.466 -3.203 -4.662 1.00 0.00 N ATOM 157 CA ALA A 15 8.289 -4.476 -5.420 1.00 0.00 C ATOM 158 C ALA A 15 7.400 -5.441 -4.634 1.00 0.00 C ATOM 159 O ALA A 15 7.361 -5.413 -3.420 1.00 0.00 O ATOM 160 CB ALA A 15 9.699 -5.049 -5.568 1.00 0.00 C ATOM 0 H ALA A 15 9.409 -3.035 -4.312 1.00 0.00 H new ATOM 0 HA ALA A 15 7.809 -4.317 -6.386 1.00 0.00 H new ATOM 0 HB1 ALA A 15 9.654 -5.990 -6.117 1.00 0.00 H new ATOM 0 HB2 ALA A 15 10.324 -4.341 -6.112 1.00 0.00 H new ATOM 0 HB3 ALA A 15 10.126 -5.225 -4.581 1.00 0.00 H new ATOM 166 N GLY A 16 6.678 -6.288 -5.314 1.00 0.00 N ATOM 167 CA GLY A 16 5.791 -7.241 -4.605 1.00 0.00 C ATOM 168 C GLY A 16 4.781 -6.449 -3.782 1.00 0.00 C ATOM 169 O GLY A 16 4.282 -6.912 -2.776 1.00 0.00 O ATOM 0 H GLY A 16 6.667 -6.358 -6.332 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.276 -7.882 -5.321 1.00 0.00 H new ATOM 0 HA3 GLY A 16 6.377 -7.893 -3.958 1.00 0.00 H new ATOM 173 N TRP A 17 4.477 -5.255 -4.196 1.00 0.00 N ATOM 174 CA TRP A 17 3.506 -4.437 -3.426 1.00 0.00 C ATOM 175 C TRP A 17 2.579 -3.665 -4.368 1.00 0.00 C ATOM 176 O TRP A 17 2.742 -2.481 -4.587 1.00 0.00 O ATOM 177 CB TRP A 17 4.374 -3.481 -2.615 1.00 0.00 C ATOM 178 CG TRP A 17 4.690 -4.101 -1.292 1.00 0.00 C ATOM 179 CD1 TRP A 17 5.930 -4.402 -0.849 1.00 0.00 C ATOM 180 CD2 TRP A 17 3.772 -4.498 -0.240 1.00 0.00 C ATOM 181 NE1 TRP A 17 5.831 -4.943 0.422 1.00 0.00 N ATOM 182 CE2 TRP A 17 4.517 -5.023 0.839 1.00 0.00 C ATOM 183 CE3 TRP A 17 2.377 -4.445 -0.122 1.00 0.00 C ATOM 184 CZ2 TRP A 17 3.893 -5.481 2.002 1.00 0.00 C ATOM 185 CZ3 TRP A 17 1.743 -4.904 1.042 1.00 0.00 C ATOM 186 CH2 TRP A 17 2.499 -5.420 2.104 1.00 0.00 C ATOM 0 H TRP A 17 4.857 -4.811 -5.032 1.00 0.00 H new ATOM 0 HA TRP A 17 2.859 -5.046 -2.795 1.00 0.00 H new ATOM 0 HB2 TRP A 17 5.295 -3.261 -3.155 1.00 0.00 H new ATOM 0 HB3 TRP A 17 3.855 -2.534 -2.471 1.00 0.00 H new ATOM 0 HD1 TRP A 17 6.848 -4.246 -1.396 1.00 0.00 H new ATOM 0 HE1 TRP A 17 6.629 -5.245 0.981 1.00 0.00 H new ATOM 0 HE3 TRP A 17 1.785 -4.048 -0.933 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 4.482 -5.879 2.815 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 0.667 -4.860 1.121 1.00 0.00 H new ATOM 0 HH2 TRP A 17 2.006 -5.770 2.999 1.00 0.00 H new ATOM 197 N GLU A 18 1.597 -4.328 -4.912 1.00 0.00 N ATOM 198 CA GLU A 18 0.641 -3.637 -5.824 1.00 0.00 C ATOM 199 C GLU A 18 -0.481 -3.025 -5.010 1.00 0.00 C ATOM 200 O GLU A 18 -0.391 -2.882 -3.809 1.00 0.00 O ATOM 201 CB GLU A 18 0.084 -4.732 -6.735 1.00 0.00 C ATOM 202 CG GLU A 18 -0.072 -4.182 -8.154 1.00 0.00 C ATOM 203 CD GLU A 18 0.476 -5.198 -9.158 1.00 0.00 C ATOM 204 OE1 GLU A 18 1.670 -5.446 -9.127 1.00 0.00 O ATOM 205 OE2 GLU A 18 -0.306 -5.710 -9.941 1.00 0.00 O ATOM 0 H GLU A 18 1.414 -5.321 -4.765 1.00 0.00 H new ATOM 0 HA GLU A 18 1.118 -2.839 -6.393 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.753 -5.593 -6.738 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.879 -5.078 -6.359 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.122 -3.978 -8.363 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.461 -3.236 -8.250 1.00 0.00 H new ATOM 212 N MET A 19 -1.539 -2.674 -5.659 1.00 0.00 N ATOM 213 CA MET A 19 -2.694 -2.086 -4.934 1.00 0.00 C ATOM 214 C MET A 19 -3.902 -1.995 -5.849 1.00 0.00 C ATOM 215 O MET A 19 -3.785 -1.883 -7.054 1.00 0.00 O ATOM 216 CB MET A 19 -2.238 -0.709 -4.476 1.00 0.00 C ATOM 217 CG MET A 19 -1.959 0.185 -5.687 1.00 0.00 C ATOM 218 SD MET A 19 -1.987 1.920 -5.173 1.00 0.00 S ATOM 219 CE MET A 19 -0.278 2.310 -5.619 1.00 0.00 C ATOM 0 H MET A 19 -1.661 -2.767 -6.667 1.00 0.00 H new ATOM 0 HA MET A 19 -2.997 -2.698 -4.085 1.00 0.00 H new ATOM 0 HB2 MET A 19 -3.004 -0.254 -3.848 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.339 -0.800 -3.867 1.00 0.00 H new ATOM 0 HG2 MET A 19 -0.989 -0.062 -6.119 1.00 0.00 H new ATOM 0 HG3 MET A 19 -2.707 0.011 -6.461 1.00 0.00 H new ATOM 0 HE1 MET A 19 0.062 3.170 -5.042 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.359 1.453 -5.402 1.00 0.00 H new ATOM 0 HE3 MET A 19 -0.224 2.543 -6.682 1.00 0.00 H new ATOM 229 N ALA A 20 -5.064 -2.064 -5.281 1.00 0.00 N ATOM 230 CA ALA A 20 -6.295 -2.004 -6.099 1.00 0.00 C ATOM 231 C ALA A 20 -7.443 -1.452 -5.254 1.00 0.00 C ATOM 232 O ALA A 20 -7.365 -1.409 -4.043 1.00 0.00 O ATOM 233 CB ALA A 20 -6.540 -3.459 -6.488 1.00 0.00 C ATOM 0 H ALA A 20 -5.215 -2.160 -4.277 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.214 -1.355 -6.971 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.438 -3.525 -7.102 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.686 -3.833 -7.053 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.671 -4.059 -5.588 1.00 0.00 H new ATOM 239 N LYS A 21 -8.502 -1.018 -5.874 1.00 0.00 N ATOM 240 CA LYS A 21 -9.637 -0.461 -5.087 1.00 0.00 C ATOM 241 C LYS A 21 -10.772 -1.481 -4.991 1.00 0.00 C ATOM 242 O LYS A 21 -11.660 -1.517 -5.819 1.00 0.00 O ATOM 243 CB LYS A 21 -10.091 0.776 -5.863 1.00 0.00 C ATOM 244 CG LYS A 21 -10.471 0.375 -7.291 1.00 0.00 C ATOM 245 CD LYS A 21 -11.913 0.802 -7.572 1.00 0.00 C ATOM 246 CE LYS A 21 -12.201 0.668 -9.069 1.00 0.00 C ATOM 247 NZ LYS A 21 -12.020 2.041 -9.617 1.00 0.00 N ATOM 0 H LYS A 21 -8.632 -1.024 -6.886 1.00 0.00 H new ATOM 0 HA LYS A 21 -9.346 -0.217 -4.065 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -10.944 1.238 -5.365 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -9.293 1.518 -5.883 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -9.795 0.846 -8.005 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -10.368 -0.703 -7.418 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -12.605 0.183 -7.001 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -12.068 1.832 -7.252 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -11.519 -0.039 -9.541 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -13.212 0.302 -9.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -12.200 2.033 -10.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -12.687 2.691 -9.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -11.046 2.360 -9.440 1.00 0.00 H new ATOM 261 N THR A 22 -10.752 -2.308 -3.983 1.00 0.00 N ATOM 262 CA THR A 22 -11.835 -3.319 -3.836 1.00 0.00 C ATOM 263 C THR A 22 -13.166 -2.620 -3.547 1.00 0.00 C ATOM 264 O THR A 22 -13.198 -1.495 -3.089 1.00 0.00 O ATOM 265 CB THR A 22 -11.423 -4.187 -2.648 1.00 0.00 C ATOM 266 OG1 THR A 22 -12.393 -5.206 -2.457 1.00 0.00 O ATOM 267 CG2 THR A 22 -11.331 -3.329 -1.385 1.00 0.00 C ATOM 0 H THR A 22 -10.035 -2.328 -3.257 1.00 0.00 H new ATOM 0 HA THR A 22 -11.968 -3.911 -4.741 1.00 0.00 H new ATOM 0 HB THR A 22 -10.450 -4.635 -2.847 1.00 0.00 H new ATOM 0 HG1 THR A 22 -12.571 -5.312 -1.499 1.00 0.00 H new ATOM 0 HG21 THR A 22 -11.037 -3.954 -0.541 1.00 0.00 H new ATOM 0 HG22 THR A 22 -10.589 -2.544 -1.532 1.00 0.00 H new ATOM 0 HG23 THR A 22 -12.302 -2.877 -1.181 1.00 0.00 H new ATOM 275 N SER A 23 -14.263 -3.279 -3.803 1.00 0.00 N ATOM 276 CA SER A 23 -15.597 -2.658 -3.537 1.00 0.00 C ATOM 277 C SER A 23 -15.729 -1.318 -4.275 1.00 0.00 C ATOM 278 O SER A 23 -16.228 -1.260 -5.383 1.00 0.00 O ATOM 279 CB SER A 23 -15.650 -2.456 -2.020 1.00 0.00 C ATOM 280 OG SER A 23 -16.505 -1.364 -1.717 1.00 0.00 O ATOM 0 H SER A 23 -14.295 -4.224 -4.186 1.00 0.00 H new ATOM 0 HA SER A 23 -16.417 -3.284 -3.890 1.00 0.00 H new ATOM 0 HB2 SER A 23 -16.013 -3.362 -1.534 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.649 -2.266 -1.633 1.00 0.00 H new ATOM 0 HG SER A 23 -16.540 -1.236 -0.746 1.00 0.00 H new ATOM 286 N SER A 24 -15.296 -0.237 -3.677 1.00 0.00 N ATOM 287 CA SER A 24 -15.413 1.086 -4.358 1.00 0.00 C ATOM 288 C SER A 24 -14.036 1.740 -4.502 1.00 0.00 C ATOM 289 O SER A 24 -13.422 1.691 -5.550 1.00 0.00 O ATOM 290 CB SER A 24 -16.310 1.922 -3.445 1.00 0.00 C ATOM 291 OG SER A 24 -17.666 1.745 -3.824 1.00 0.00 O ATOM 0 H SER A 24 -14.869 -0.214 -2.751 1.00 0.00 H new ATOM 0 HA SER A 24 -15.823 0.994 -5.364 1.00 0.00 H new ATOM 0 HB2 SER A 24 -16.169 1.623 -2.406 1.00 0.00 H new ATOM 0 HB3 SER A 24 -16.036 2.975 -3.513 1.00 0.00 H new ATOM 0 HG SER A 24 -18.242 2.279 -3.238 1.00 0.00 H new ATOM 297 N GLY A 25 -13.547 2.359 -3.461 1.00 0.00 N ATOM 298 CA GLY A 25 -12.213 3.020 -3.550 1.00 0.00 C ATOM 299 C GLY A 25 -11.334 2.578 -2.379 1.00 0.00 C ATOM 300 O GLY A 25 -10.440 3.286 -1.964 1.00 0.00 O ATOM 0 H GLY A 25 -14.012 2.435 -2.556 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -11.732 2.763 -4.494 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -12.333 4.103 -3.538 1.00 0.00 H new ATOM 304 N GLN A 26 -11.572 1.410 -1.847 1.00 0.00 N ATOM 305 CA GLN A 26 -10.735 0.930 -0.711 1.00 0.00 C ATOM 306 C GLN A 26 -9.319 0.639 -1.212 1.00 0.00 C ATOM 307 O GLN A 26 -8.918 -0.499 -1.349 1.00 0.00 O ATOM 308 CB GLN A 26 -11.413 -0.353 -0.231 1.00 0.00 C ATOM 309 CG GLN A 26 -12.649 0.003 0.598 1.00 0.00 C ATOM 310 CD GLN A 26 -13.472 -1.262 0.857 1.00 0.00 C ATOM 311 OE1 GLN A 26 -12.941 -2.355 0.860 1.00 0.00 O ATOM 312 NE2 GLN A 26 -14.753 -1.157 1.077 1.00 0.00 N ATOM 0 H GLN A 26 -12.307 0.770 -2.148 1.00 0.00 H new ATOM 0 HA GLN A 26 -10.653 1.663 0.092 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -11.699 -0.967 -1.085 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -10.718 -0.942 0.367 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -12.348 0.454 1.544 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -13.253 0.741 0.071 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -15.197 -0.239 1.074 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -15.311 -1.993 1.252 1.00 0.00 H new ATOM 321 N ARG A 27 -8.566 1.664 -1.500 1.00 0.00 N ATOM 322 CA ARG A 27 -7.182 1.457 -2.014 1.00 0.00 C ATOM 323 C ARG A 27 -6.387 0.527 -1.099 1.00 0.00 C ATOM 324 O ARG A 27 -5.741 0.963 -0.167 1.00 0.00 O ATOM 325 CB ARG A 27 -6.544 2.845 -2.029 1.00 0.00 C ATOM 326 CG ARG A 27 -5.943 3.105 -3.409 1.00 0.00 C ATOM 327 CD ARG A 27 -4.704 3.989 -3.265 1.00 0.00 C ATOM 328 NE ARG A 27 -5.069 5.273 -3.934 1.00 0.00 N ATOM 329 CZ ARG A 27 -4.172 6.216 -4.118 1.00 0.00 C ATOM 330 NH1 ARG A 27 -2.934 6.059 -3.717 1.00 0.00 N ATOM 331 NH2 ARG A 27 -4.521 7.326 -4.708 1.00 0.00 N ATOM 0 H ARG A 27 -8.850 2.639 -1.401 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.192 0.994 -3.001 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.290 3.604 -1.795 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -5.771 2.912 -1.264 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.677 2.161 -3.885 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.677 3.591 -4.052 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -4.451 4.148 -2.217 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.835 3.531 -3.737 1.00 0.00 H new ATOM 0 HE ARG A 27 -6.027 5.420 -4.252 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -2.654 5.194 -3.254 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -2.251 6.801 -3.868 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.483 7.456 -5.022 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.832 8.064 -4.855 1.00 0.00 H new ATOM 345 N TYR A 28 -6.401 -0.745 -1.374 1.00 0.00 N ATOM 346 CA TYR A 28 -5.614 -1.685 -0.533 1.00 0.00 C ATOM 347 C TYR A 28 -4.381 -2.133 -1.312 1.00 0.00 C ATOM 348 O TYR A 28 -4.468 -2.541 -2.453 1.00 0.00 O ATOM 349 CB TYR A 28 -6.550 -2.857 -0.213 1.00 0.00 C ATOM 350 CG TYR A 28 -6.818 -3.703 -1.439 1.00 0.00 C ATOM 351 CD1 TYR A 28 -7.868 -3.373 -2.304 1.00 0.00 C ATOM 352 CD2 TYR A 28 -6.047 -4.845 -1.683 1.00 0.00 C ATOM 353 CE1 TYR A 28 -8.141 -4.179 -3.415 1.00 0.00 C ATOM 354 CE2 TYR A 28 -6.326 -5.655 -2.790 1.00 0.00 C ATOM 355 CZ TYR A 28 -7.372 -5.321 -3.656 1.00 0.00 C ATOM 356 OH TYR A 28 -7.646 -6.120 -4.748 1.00 0.00 O ATOM 0 H TYR A 28 -6.920 -1.173 -2.141 1.00 0.00 H new ATOM 0 HA TYR A 28 -5.260 -1.231 0.393 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -6.107 -3.476 0.567 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -7.492 -2.475 0.180 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.468 -2.495 -2.114 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -5.236 -5.102 -1.017 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -8.946 -3.919 -4.086 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -5.733 -6.538 -2.975 1.00 0.00 H new ATOM 0 HH TYR A 28 -8.230 -5.636 -5.369 1.00 0.00 H new ATOM 366 N PHE A 29 -3.228 -2.029 -0.718 1.00 0.00 N ATOM 367 CA PHE A 29 -1.989 -2.417 -1.441 1.00 0.00 C ATOM 368 C PHE A 29 -1.767 -3.925 -1.368 1.00 0.00 C ATOM 369 O PHE A 29 -1.604 -4.502 -0.311 1.00 0.00 O ATOM 370 CB PHE A 29 -0.866 -1.645 -0.747 1.00 0.00 C ATOM 371 CG PHE A 29 -1.075 -0.168 -0.996 1.00 0.00 C ATOM 372 CD1 PHE A 29 -1.987 0.553 -0.215 1.00 0.00 C ATOM 373 CD2 PHE A 29 -0.377 0.476 -2.025 1.00 0.00 C ATOM 374 CE1 PHE A 29 -2.201 1.906 -0.463 1.00 0.00 C ATOM 375 CE2 PHE A 29 -0.589 1.835 -2.267 1.00 0.00 C ATOM 376 CZ PHE A 29 -1.503 2.551 -1.487 1.00 0.00 C ATOM 0 H PHE A 29 -3.090 -1.693 0.235 1.00 0.00 H new ATOM 0 HA PHE A 29 -2.039 -2.178 -2.503 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -0.868 -1.853 0.323 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.104 -1.960 -1.131 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -2.525 0.059 0.581 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.325 -0.078 -2.631 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.908 2.458 0.138 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.047 2.333 -3.057 1.00 0.00 H new ATOM 0 HZ PHE A 29 -1.669 3.601 -1.676 1.00 0.00 H new ATOM 386 N LYS A 30 -1.764 -4.557 -2.504 1.00 0.00 N ATOM 387 CA LYS A 30 -1.557 -6.021 -2.565 1.00 0.00 C ATOM 388 C LYS A 30 -0.078 -6.342 -2.382 1.00 0.00 C ATOM 389 O LYS A 30 0.789 -5.605 -2.810 1.00 0.00 O ATOM 390 CB LYS A 30 -2.020 -6.401 -3.965 1.00 0.00 C ATOM 391 CG LYS A 30 -3.527 -6.218 -4.066 1.00 0.00 C ATOM 392 CD LYS A 30 -4.167 -7.523 -4.545 1.00 0.00 C ATOM 393 CE LYS A 30 -5.147 -7.222 -5.681 1.00 0.00 C ATOM 394 NZ LYS A 30 -4.378 -7.492 -6.929 1.00 0.00 N ATOM 0 H LYS A 30 -1.899 -4.108 -3.410 1.00 0.00 H new ATOM 0 HA LYS A 30 -2.096 -6.563 -1.788 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.517 -5.781 -4.707 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.753 -7.436 -4.180 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -3.936 -5.934 -3.096 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.761 -5.410 -4.759 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.397 -8.214 -4.888 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -4.688 -8.010 -3.720 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -6.033 -7.854 -5.617 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.490 -6.188 -5.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.982 -7.308 -7.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.545 -6.871 -6.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -4.070 -8.485 -6.939 1.00 0.00 H new ATOM 408 N ASN A 31 0.216 -7.434 -1.748 1.00 0.00 N ATOM 409 CA ASN A 31 1.638 -7.804 -1.529 1.00 0.00 C ATOM 410 C ASN A 31 1.959 -9.124 -2.223 1.00 0.00 C ATOM 411 O ASN A 31 1.472 -10.168 -1.833 1.00 0.00 O ATOM 412 CB ASN A 31 1.774 -7.961 -0.015 1.00 0.00 C ATOM 413 CG ASN A 31 3.244 -7.820 0.382 1.00 0.00 C ATOM 414 OD1 ASN A 31 4.050 -7.348 -0.394 1.00 0.00 O ATOM 415 ND2 ASN A 31 3.628 -8.212 1.566 1.00 0.00 N ATOM 0 H ASN A 31 -0.467 -8.090 -1.370 1.00 0.00 H new ATOM 0 HA ASN A 31 2.321 -7.057 -1.933 1.00 0.00 H new ATOM 0 HB2 ASN A 31 1.175 -7.207 0.495 1.00 0.00 H new ATOM 0 HB3 ASN A 31 1.394 -8.934 0.296 1.00 0.00 H new ATOM 0 HD21 ASN A 31 4.606 -8.122 1.841 1.00 0.00 H new ATOM 0 HD22 ASN A 31 2.950 -8.608 2.217 1.00 0.00 H new ATOM 422 N HIS A 32 2.789 -9.100 -3.231 1.00 0.00 N ATOM 423 CA HIS A 32 3.140 -10.378 -3.908 1.00 0.00 C ATOM 424 C HIS A 32 4.416 -10.950 -3.280 1.00 0.00 C ATOM 425 O HIS A 32 5.006 -11.884 -3.785 1.00 0.00 O ATOM 426 CB HIS A 32 3.344 -10.031 -5.385 1.00 0.00 C ATOM 427 CG HIS A 32 2.124 -9.314 -5.906 1.00 0.00 C ATOM 428 ND1 HIS A 32 1.021 -9.994 -6.401 1.00 0.00 N ATOM 429 CD2 HIS A 32 1.811 -7.980 -5.993 1.00 0.00 C ATOM 430 CE1 HIS A 32 0.104 -9.074 -6.759 1.00 0.00 C ATOM 431 NE2 HIS A 32 0.536 -7.832 -6.532 1.00 0.00 N ATOM 0 H HIS A 32 3.233 -8.263 -3.610 1.00 0.00 H new ATOM 0 HA HIS A 32 2.364 -11.136 -3.801 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.227 -9.402 -5.503 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.520 -10.939 -5.962 1.00 0.00 H new ATOM 0 HD1 HIS A 32 0.922 -11.006 -6.480 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.456 -7.169 -5.689 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -0.862 -9.313 -7.178 1.00 0.00 H new ATOM 439 N ILE A 33 4.820 -10.419 -2.149 1.00 0.00 N ATOM 440 CA ILE A 33 6.024 -10.959 -1.455 1.00 0.00 C ATOM 441 C ILE A 33 5.530 -12.010 -0.478 1.00 0.00 C ATOM 442 O ILE A 33 5.844 -13.179 -0.574 1.00 0.00 O ATOM 443 CB ILE A 33 6.664 -9.807 -0.664 1.00 0.00 C ATOM 444 CG1 ILE A 33 6.568 -8.472 -1.410 1.00 0.00 C ATOM 445 CG2 ILE A 33 8.139 -10.126 -0.421 1.00 0.00 C ATOM 446 CD1 ILE A 33 7.059 -7.371 -0.475 1.00 0.00 C ATOM 0 H ILE A 33 4.365 -9.635 -1.680 1.00 0.00 H new ATOM 0 HA ILE A 33 6.746 -11.381 -2.153 1.00 0.00 H new ATOM 0 HB ILE A 33 6.122 -9.710 0.276 1.00 0.00 H new ATOM 0 HG12 ILE A 33 7.172 -8.498 -2.317 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.540 -8.280 -1.717 1.00 0.00 H new ATOM 0 HG21 ILE A 33 8.600 -9.313 0.140 1.00 0.00 H new ATOM 0 HG22 ILE A 33 8.222 -11.052 0.148 1.00 0.00 H new ATOM 0 HG23 ILE A 33 8.649 -10.241 -1.378 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.001 -6.409 -0.984 1.00 0.00 H new ATOM 0 HD12 ILE A 33 6.435 -7.348 0.419 1.00 0.00 H new ATOM 0 HD13 ILE A 33 8.093 -7.569 -0.191 1.00 0.00 H new ATOM 458 N ASP A 34 4.717 -11.584 0.448 1.00 0.00 N ATOM 459 CA ASP A 34 4.140 -12.528 1.428 1.00 0.00 C ATOM 460 C ASP A 34 2.764 -13.002 0.929 1.00 0.00 C ATOM 461 O ASP A 34 2.054 -13.709 1.616 1.00 0.00 O ATOM 462 CB ASP A 34 3.999 -11.725 2.722 1.00 0.00 C ATOM 463 CG ASP A 34 3.935 -12.685 3.913 1.00 0.00 C ATOM 464 OD1 ASP A 34 4.983 -13.152 4.327 1.00 0.00 O ATOM 465 OD2 ASP A 34 2.840 -12.935 4.389 1.00 0.00 O ATOM 0 H ASP A 34 4.429 -10.612 0.564 1.00 0.00 H new ATOM 0 HA ASP A 34 4.757 -13.414 1.574 1.00 0.00 H new ATOM 0 HB2 ASP A 34 4.843 -11.045 2.834 1.00 0.00 H new ATOM 0 HB3 ASP A 34 3.098 -11.112 2.686 1.00 0.00 H new ATOM 470 N GLN A 35 2.385 -12.610 -0.270 1.00 0.00 N ATOM 471 CA GLN A 35 1.062 -13.022 -0.831 1.00 0.00 C ATOM 472 C GLN A 35 -0.083 -12.536 0.065 1.00 0.00 C ATOM 473 O GLN A 35 -0.515 -13.231 0.964 1.00 0.00 O ATOM 474 CB GLN A 35 1.097 -14.553 -0.877 1.00 0.00 C ATOM 475 CG GLN A 35 1.149 -15.019 -2.333 1.00 0.00 C ATOM 476 CD GLN A 35 2.161 -16.158 -2.468 1.00 0.00 C ATOM 477 OE1 GLN A 35 1.820 -17.241 -2.899 1.00 0.00 O ATOM 478 NE2 GLN A 35 3.402 -15.957 -2.115 1.00 0.00 N ATOM 0 H GLN A 35 2.944 -12.018 -0.885 1.00 0.00 H new ATOM 0 HA GLN A 35 0.891 -12.591 -1.817 1.00 0.00 H new ATOM 0 HB2 GLN A 35 1.966 -14.924 -0.334 1.00 0.00 H new ATOM 0 HB3 GLN A 35 0.215 -14.962 -0.384 1.00 0.00 H new ATOM 0 HG2 GLN A 35 0.163 -15.354 -2.654 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.430 -14.189 -2.982 1.00 0.00 H new ATOM 0 HE21 GLN A 35 3.688 -15.047 -1.753 1.00 0.00 H new ATOM 0 HE22 GLN A 35 4.085 -16.710 -2.201 1.00 0.00 H new ATOM 487 N THR A 36 -0.584 -11.350 -0.174 1.00 0.00 N ATOM 488 CA THR A 36 -1.709 -10.836 0.670 1.00 0.00 C ATOM 489 C THR A 36 -2.178 -9.459 0.198 1.00 0.00 C ATOM 490 O THR A 36 -1.682 -8.906 -0.763 1.00 0.00 O ATOM 491 CB THR A 36 -1.156 -10.737 2.096 1.00 0.00 C ATOM 492 OG1 THR A 36 -2.076 -10.016 2.904 1.00 0.00 O ATOM 493 CG2 THR A 36 0.193 -10.011 2.092 1.00 0.00 C ATOM 0 H THR A 36 -0.267 -10.719 -0.910 1.00 0.00 H new ATOM 0 HA THR A 36 -2.570 -11.501 0.608 1.00 0.00 H new ATOM 0 HB THR A 36 -1.016 -11.742 2.495 1.00 0.00 H new ATOM 0 HG1 THR A 36 -2.874 -10.564 3.060 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.575 -9.947 3.111 1.00 0.00 H new ATOM 0 HG22 THR A 36 0.901 -10.562 1.473 1.00 0.00 H new ATOM 0 HG23 THR A 36 0.064 -9.006 1.689 1.00 0.00 H new ATOM 501 N THR A 37 -3.136 -8.912 0.891 1.00 0.00 N ATOM 502 CA THR A 37 -3.675 -7.564 0.529 1.00 0.00 C ATOM 503 C THR A 37 -3.845 -6.733 1.809 1.00 0.00 C ATOM 504 O THR A 37 -4.348 -7.217 2.803 1.00 0.00 O ATOM 505 CB THR A 37 -5.038 -7.837 -0.126 1.00 0.00 C ATOM 506 OG1 THR A 37 -5.933 -8.351 0.849 1.00 0.00 O ATOM 507 CG2 THR A 37 -4.872 -8.857 -1.254 1.00 0.00 C ATOM 0 H THR A 37 -3.576 -9.344 1.703 1.00 0.00 H new ATOM 0 HA THR A 37 -3.017 -7.010 -0.141 1.00 0.00 H new ATOM 0 HB THR A 37 -5.436 -6.909 -0.536 1.00 0.00 H new ATOM 0 HG1 THR A 37 -5.551 -8.225 1.743 1.00 0.00 H new ATOM 0 HG21 THR A 37 -5.840 -9.049 -1.717 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.184 -8.463 -2.002 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.473 -9.787 -0.848 1.00 0.00 H new ATOM 515 N THR A 38 -3.414 -5.498 1.809 1.00 0.00 N ATOM 516 CA THR A 38 -3.547 -4.676 3.051 1.00 0.00 C ATOM 517 C THR A 38 -4.124 -3.287 2.750 1.00 0.00 C ATOM 518 O THR A 38 -4.010 -2.776 1.653 1.00 0.00 O ATOM 519 CB THR A 38 -2.115 -4.556 3.596 1.00 0.00 C ATOM 520 OG1 THR A 38 -2.157 -3.989 4.899 1.00 0.00 O ATOM 521 CG2 THR A 38 -1.269 -3.662 2.678 1.00 0.00 C ATOM 0 H THR A 38 -2.981 -5.027 1.015 1.00 0.00 H new ATOM 0 HA THR A 38 -4.231 -5.136 3.764 1.00 0.00 H new ATOM 0 HB THR A 38 -1.664 -5.548 3.635 1.00 0.00 H new ATOM 0 HG1 THR A 38 -1.246 -3.912 5.252 1.00 0.00 H new ATOM 0 HG21 THR A 38 -0.257 -3.586 3.076 1.00 0.00 H new ATOM 0 HG22 THR A 38 -1.234 -4.096 1.679 1.00 0.00 H new ATOM 0 HG23 THR A 38 -1.714 -2.668 2.627 1.00 0.00 H new ATOM 529 N TRP A 39 -4.722 -2.665 3.732 1.00 0.00 N ATOM 530 CA TRP A 39 -5.284 -1.305 3.528 1.00 0.00 C ATOM 531 C TRP A 39 -4.163 -0.274 3.651 1.00 0.00 C ATOM 532 O TRP A 39 -4.046 0.635 2.853 1.00 0.00 O ATOM 533 CB TRP A 39 -6.302 -1.102 4.655 1.00 0.00 C ATOM 534 CG TRP A 39 -7.284 -2.231 4.685 1.00 0.00 C ATOM 535 CD1 TRP A 39 -7.093 -3.414 5.318 1.00 0.00 C ATOM 536 CD2 TRP A 39 -8.608 -2.299 4.082 1.00 0.00 C ATOM 537 NE1 TRP A 39 -8.216 -4.200 5.140 1.00 0.00 N ATOM 538 CE2 TRP A 39 -9.176 -3.558 4.385 1.00 0.00 C ATOM 539 CE3 TRP A 39 -9.364 -1.400 3.308 1.00 0.00 C ATOM 540 CZ2 TRP A 39 -10.447 -3.912 3.938 1.00 0.00 C ATOM 541 CZ3 TRP A 39 -10.645 -1.756 2.855 1.00 0.00 C ATOM 542 CH2 TRP A 39 -11.184 -3.012 3.171 1.00 0.00 C ATOM 0 H TRP A 39 -4.844 -3.046 4.670 1.00 0.00 H new ATOM 0 HA TRP A 39 -5.745 -1.194 2.546 1.00 0.00 H new ATOM 0 HB2 TRP A 39 -5.785 -1.037 5.612 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -6.828 -0.158 4.512 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -6.209 -3.696 5.871 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -8.322 -5.140 5.521 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -8.957 -0.431 3.061 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 -10.859 -4.879 4.185 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -11.218 -1.059 2.261 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -12.169 -3.281 2.820 1.00 0.00 H new ATOM 553 N GLN A 40 -3.331 -0.416 4.651 1.00 0.00 N ATOM 554 CA GLN A 40 -2.208 0.547 4.835 1.00 0.00 C ATOM 555 C GLN A 40 -1.434 0.704 3.526 1.00 0.00 C ATOM 556 O GLN A 40 -1.649 -0.027 2.579 1.00 0.00 O ATOM 557 CB GLN A 40 -1.320 -0.078 5.912 1.00 0.00 C ATOM 558 CG GLN A 40 -2.070 -0.094 7.245 1.00 0.00 C ATOM 559 CD GLN A 40 -1.063 -0.167 8.395 1.00 0.00 C ATOM 560 OE1 GLN A 40 -0.231 0.705 8.545 1.00 0.00 O ATOM 561 NE2 GLN A 40 -1.104 -1.179 9.218 1.00 0.00 N ATOM 0 H GLN A 40 -3.382 -1.159 5.348 1.00 0.00 H new ATOM 0 HA GLN A 40 -2.556 1.539 5.122 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -1.043 -1.093 5.626 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -0.395 0.490 6.010 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -2.683 0.802 7.340 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -2.746 -0.948 7.284 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -1.803 -1.911 9.092 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -0.437 -1.238 9.988 1.00 0.00 H new ATOM 570 N ASP A 41 -0.545 1.651 3.457 1.00 0.00 N ATOM 571 CA ASP A 41 0.223 1.847 2.198 1.00 0.00 C ATOM 572 C ASP A 41 1.702 1.495 2.412 1.00 0.00 C ATOM 573 O ASP A 41 2.287 1.881 3.403 1.00 0.00 O ATOM 574 CB ASP A 41 0.072 3.332 1.876 1.00 0.00 C ATOM 575 CG ASP A 41 -1.413 3.679 1.724 1.00 0.00 C ATOM 576 OD1 ASP A 41 -2.169 3.383 2.635 1.00 0.00 O ATOM 577 OD2 ASP A 41 -1.768 4.239 0.702 1.00 0.00 O ATOM 0 H ASP A 41 -0.317 2.296 4.214 1.00 0.00 H new ATOM 0 HA ASP A 41 -0.140 1.210 1.391 1.00 0.00 H new ATOM 0 HB2 ASP A 41 0.516 3.933 2.669 1.00 0.00 H new ATOM 0 HB3 ASP A 41 0.607 3.571 0.957 1.00 0.00 H new ATOM 582 N PRO A 42 2.265 0.774 1.471 1.00 0.00 N ATOM 583 CA PRO A 42 3.689 0.387 1.575 1.00 0.00 C ATOM 584 C PRO A 42 4.586 1.586 1.244 1.00 0.00 C ATOM 585 O PRO A 42 5.757 1.605 1.567 1.00 0.00 O ATOM 586 CB PRO A 42 3.839 -0.712 0.530 1.00 0.00 C ATOM 587 CG PRO A 42 2.760 -0.455 -0.472 1.00 0.00 C ATOM 588 CD PRO A 42 1.643 0.262 0.241 1.00 0.00 C ATOM 0 HA PRO A 42 3.976 0.056 2.573 1.00 0.00 H new ATOM 0 HB2 PRO A 42 4.824 -0.680 0.064 1.00 0.00 H new ATOM 0 HB3 PRO A 42 3.731 -1.699 0.979 1.00 0.00 H new ATOM 0 HG2 PRO A 42 3.138 0.149 -1.297 1.00 0.00 H new ATOM 0 HG3 PRO A 42 2.403 -1.392 -0.900 1.00 0.00 H new ATOM 0 HD2 PRO A 42 1.239 1.071 -0.367 1.00 0.00 H new ATOM 0 HD3 PRO A 42 0.816 -0.412 0.464 1.00 0.00 H new ATOM 596 N ARG A 43 4.043 2.588 0.603 1.00 0.00 N ATOM 597 CA ARG A 43 4.858 3.786 0.252 1.00 0.00 C ATOM 598 C ARG A 43 5.200 4.583 1.513 1.00 0.00 C ATOM 599 O ARG A 43 6.339 4.646 1.932 1.00 0.00 O ATOM 600 CB ARG A 43 3.967 4.613 -0.674 1.00 0.00 C ATOM 601 CG ARG A 43 3.593 3.781 -1.901 1.00 0.00 C ATOM 602 CD ARG A 43 2.224 4.228 -2.421 1.00 0.00 C ATOM 603 NE ARG A 43 2.376 5.689 -2.691 1.00 0.00 N ATOM 604 CZ ARG A 43 1.427 6.364 -3.299 1.00 0.00 C ATOM 605 NH1 ARG A 43 0.323 5.776 -3.688 1.00 0.00 N ATOM 606 NH2 ARG A 43 1.587 7.639 -3.520 1.00 0.00 N ATOM 0 H ARG A 43 3.068 2.627 0.307 1.00 0.00 H new ATOM 0 HA ARG A 43 5.803 3.517 -0.221 1.00 0.00 H new ATOM 0 HB2 ARG A 43 3.066 4.926 -0.145 1.00 0.00 H new ATOM 0 HB3 ARG A 43 4.487 5.520 -0.982 1.00 0.00 H new ATOM 0 HG2 ARG A 43 4.347 3.901 -2.679 1.00 0.00 H new ATOM 0 HG3 ARG A 43 3.568 2.722 -1.642 1.00 0.00 H new ATOM 0 HD2 ARG A 43 1.948 3.685 -3.325 1.00 0.00 H new ATOM 0 HD3 ARG A 43 1.441 4.041 -1.686 1.00 0.00 H new ATOM 0 HE ARG A 43 3.228 6.169 -2.400 1.00 0.00 H new ATOM 0 HH11 ARG A 43 0.190 4.779 -3.520 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -0.404 6.315 -4.159 1.00 0.00 H new ATOM 0 HH21 ARG A 43 2.444 8.105 -3.221 1.00 0.00 H new ATOM 0 HH22 ARG A 43 0.855 8.171 -3.991 1.00 0.00 H new ATOM 620 N LYS A 44 4.221 5.198 2.119 1.00 0.00 N ATOM 621 CA LYS A 44 4.490 5.994 3.350 1.00 0.00 C ATOM 622 C LYS A 44 3.534 5.578 4.472 1.00 0.00 C ATOM 623 O LYS A 44 2.523 6.210 4.706 1.00 0.00 O ATOM 624 CB LYS A 44 4.240 7.447 2.943 1.00 0.00 C ATOM 625 CG LYS A 44 4.571 8.370 4.117 1.00 0.00 C ATOM 626 CD LYS A 44 5.192 9.664 3.589 1.00 0.00 C ATOM 627 CE LYS A 44 4.947 10.795 4.591 1.00 0.00 C ATOM 628 NZ LYS A 44 6.129 10.764 5.498 1.00 0.00 N ATOM 0 H LYS A 44 3.247 5.184 1.815 1.00 0.00 H new ATOM 0 HA LYS A 44 5.502 5.843 3.726 1.00 0.00 H new ATOM 0 HB2 LYS A 44 4.854 7.705 2.080 1.00 0.00 H new ATOM 0 HB3 LYS A 44 3.200 7.579 2.645 1.00 0.00 H new ATOM 0 HG2 LYS A 44 3.667 8.593 4.684 1.00 0.00 H new ATOM 0 HG3 LYS A 44 5.262 7.875 4.799 1.00 0.00 H new ATOM 0 HD2 LYS A 44 6.262 9.529 3.432 1.00 0.00 H new ATOM 0 HD3 LYS A 44 4.758 9.920 2.622 1.00 0.00 H new ATOM 0 HE2 LYS A 44 4.860 11.758 4.087 1.00 0.00 H new ATOM 0 HE3 LYS A 44 4.020 10.640 5.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 6.036 11.512 6.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 6.182 9.838 5.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 6.995 10.921 4.945 1.00 0.00 H new ATOM 642 N ALA A 45 3.849 4.521 5.170 1.00 0.00 N ATOM 643 CA ALA A 45 2.959 4.067 6.277 1.00 0.00 C ATOM 644 C ALA A 45 3.712 3.103 7.199 1.00 0.00 C ATOM 645 O ALA A 45 3.372 1.942 7.311 1.00 0.00 O ATOM 646 CB ALA A 45 1.799 3.351 5.586 1.00 0.00 C ATOM 0 H ALA A 45 4.683 3.953 5.022 1.00 0.00 H new ATOM 0 HA ALA A 45 2.615 4.896 6.896 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.098 2.986 6.337 1.00 0.00 H new ATOM 0 HB2 ALA A 45 1.288 4.046 4.919 1.00 0.00 H new ATOM 0 HB3 ALA A 45 2.183 2.510 5.009 1.00 0.00 H new ATOM 772 N PRO P 54 -9.627 -7.368 4.479 1.00 0.00 N ATOM 773 CA PRO P 54 -9.289 -6.930 3.099 1.00 0.00 C ATOM 774 C PRO P 54 -9.923 -7.857 2.055 1.00 0.00 C ATOM 775 O PRO P 54 -10.496 -8.873 2.394 1.00 0.00 O ATOM 776 CB PRO P 54 -7.764 -7.020 3.058 1.00 0.00 C ATOM 777 CG PRO P 54 -7.416 -8.022 4.110 1.00 0.00 C ATOM 778 CD PRO P 54 -8.443 -7.867 5.197 1.00 0.00 C ATOM 0 HA PRO P 54 -9.661 -5.932 2.869 1.00 0.00 H new ATOM 0 HB2 PRO P 54 -7.412 -7.338 2.076 1.00 0.00 H new ATOM 0 HB3 PRO P 54 -7.304 -6.053 3.264 1.00 0.00 H new ATOM 0 HG2 PRO P 54 -7.430 -9.033 3.703 1.00 0.00 H new ATOM 0 HG3 PRO P 54 -6.412 -7.847 4.496 1.00 0.00 H new ATOM 0 HD2 PRO P 54 -8.646 -8.814 5.696 1.00 0.00 H new ATOM 0 HD3 PRO P 54 -8.113 -7.166 5.964 1.00 0.00 H new ATOM 786 N PRO P 55 -9.804 -7.467 0.806 1.00 0.00 N ATOM 787 CA PRO P 55 -10.381 -8.268 -0.305 1.00 0.00 C ATOM 788 C PRO P 55 -9.596 -9.571 -0.497 1.00 0.00 C ATOM 789 O PRO P 55 -8.571 -9.770 0.125 1.00 0.00 O ATOM 790 CB PRO P 55 -10.218 -7.358 -1.522 1.00 0.00 C ATOM 791 CG PRO P 55 -9.084 -6.452 -1.177 1.00 0.00 C ATOM 792 CD PRO P 55 -9.127 -6.257 0.313 1.00 0.00 C ATOM 0 HA PRO P 55 -11.416 -8.560 -0.126 1.00 0.00 H new ATOM 0 HB2 PRO P 55 -10.002 -7.936 -2.421 1.00 0.00 H new ATOM 0 HB3 PRO P 55 -11.129 -6.793 -1.717 1.00 0.00 H new ATOM 0 HG2 PRO P 55 -8.133 -6.888 -1.483 1.00 0.00 H new ATOM 0 HG3 PRO P 55 -9.179 -5.498 -1.695 1.00 0.00 H new ATOM 0 HD2 PRO P 55 -8.126 -6.160 0.733 1.00 0.00 H new ATOM 0 HD3 PRO P 55 -9.675 -5.354 0.583 1.00 0.00 H new ATOM 800 N PRO P 56 -10.097 -10.416 -1.366 1.00 0.00 N ATOM 801 CA PRO P 56 -9.413 -11.702 -1.643 1.00 0.00 C ATOM 802 C PRO P 56 -8.108 -11.435 -2.392 1.00 0.00 C ATOM 803 O PRO P 56 -7.922 -10.382 -2.968 1.00 0.00 O ATOM 804 CB PRO P 56 -10.410 -12.461 -2.517 1.00 0.00 C ATOM 805 CG PRO P 56 -11.246 -11.398 -3.152 1.00 0.00 C ATOM 806 CD PRO P 56 -11.323 -10.263 -2.167 1.00 0.00 C ATOM 0 HA PRO P 56 -9.147 -12.261 -0.746 1.00 0.00 H new ATOM 0 HB2 PRO P 56 -9.899 -13.064 -3.268 1.00 0.00 H new ATOM 0 HB3 PRO P 56 -11.020 -13.141 -1.922 1.00 0.00 H new ATOM 0 HG2 PRO P 56 -10.803 -11.066 -4.091 1.00 0.00 H new ATOM 0 HG3 PRO P 56 -12.241 -11.776 -3.385 1.00 0.00 H new ATOM 0 HD2 PRO P 56 -11.355 -9.297 -2.670 1.00 0.00 H new ATOM 0 HD3 PRO P 56 -12.217 -10.330 -1.548 1.00 0.00 H new ATOM 814 N TYR P 57 -7.197 -12.366 -2.382 1.00 0.00 N ATOM 815 CA TYR P 57 -5.906 -12.133 -3.088 1.00 0.00 C ATOM 816 C TYR P 57 -5.764 -13.059 -4.297 1.00 0.00 C ATOM 817 O TYR P 57 -6.435 -14.064 -4.410 1.00 0.00 O ATOM 818 CB TYR P 57 -4.826 -12.439 -2.056 1.00 0.00 C ATOM 819 CG TYR P 57 -3.488 -12.044 -2.625 1.00 0.00 C ATOM 820 CD1 TYR P 57 -3.321 -10.775 -3.192 1.00 0.00 C ATOM 821 CD2 TYR P 57 -2.421 -12.946 -2.595 1.00 0.00 C ATOM 822 CE1 TYR P 57 -2.084 -10.407 -3.727 1.00 0.00 C ATOM 823 CE2 TYR P 57 -1.184 -12.578 -3.131 1.00 0.00 C ATOM 824 CZ TYR P 57 -1.014 -11.309 -3.696 1.00 0.00 C ATOM 825 OH TYR P 57 0.205 -10.946 -4.223 1.00 0.00 O ATOM 0 H TYR P 57 -7.288 -13.271 -1.920 1.00 0.00 H new ATOM 0 HA TYR P 57 -5.837 -11.114 -3.469 1.00 0.00 H new ATOM 0 HB2 TYR P 57 -5.020 -11.893 -1.133 1.00 0.00 H new ATOM 0 HB3 TYR P 57 -4.832 -13.500 -1.806 1.00 0.00 H new ATOM 0 HD1 TYR P 57 -4.148 -10.081 -3.216 1.00 0.00 H new ATOM 0 HD2 TYR P 57 -2.552 -13.925 -2.159 1.00 0.00 H new ATOM 0 HE1 TYR P 57 -1.953 -9.428 -4.164 1.00 0.00 H new ATOM 0 HE2 TYR P 57 -0.358 -13.274 -3.109 1.00 0.00 H new ATOM 0 HH TYR P 57 0.102 -10.745 -5.177 1.00 0.00 H new ATOM 835 N THR P 58 -4.883 -12.718 -5.201 1.00 0.00 N ATOM 836 CA THR P 58 -4.676 -13.563 -6.410 1.00 0.00 C ATOM 837 C THR P 58 -3.361 -13.186 -7.092 1.00 0.00 C ATOM 838 O THR P 58 -2.538 -12.489 -6.531 1.00 0.00 O ATOM 839 CB THR P 58 -5.858 -13.249 -7.329 1.00 0.00 C ATOM 840 OG1 THR P 58 -6.281 -11.907 -7.124 1.00 0.00 O ATOM 841 CG2 THR P 58 -7.005 -14.202 -7.017 1.00 0.00 C ATOM 0 H THR P 58 -4.296 -11.885 -5.152 1.00 0.00 H new ATOM 0 HA THR P 58 -4.623 -14.624 -6.165 1.00 0.00 H new ATOM 0 HB THR P 58 -5.554 -13.373 -8.368 1.00 0.00 H new ATOM 0 HG1 THR P 58 -7.037 -11.708 -7.715 1.00 0.00 H new ATOM 0 HG21 THR P 58 -7.849 -13.981 -7.670 1.00 0.00 H new ATOM 0 HG22 THR P 58 -6.679 -15.229 -7.180 1.00 0.00 H new ATOM 0 HG23 THR P 58 -7.308 -14.078 -5.977 1.00 0.00 H new