USER MOD reduce.3.24.130724 H: found=0, std=0, add=379, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 380 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 42 THR OG1 : rot -70:sc= 0.564 USER MOD Set 1.2: A 45 GLN : amide:sc= 0.313 K(o=0.88,f=-3.5!) USER MOD Single : A 13 THR OG1 : rot 74:sc= 0.203 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ -129:sc= -0.213 (180deg=-0.367) USER MOD Single : A 35 SER OG : rot -88:sc= 0.805 USER MOD Single : A 36 LYS NZ :NH3+ -160:sc= 0.0584 (180deg=-0.268) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ -133:sc= -0.0722 (180deg=-1.37!) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 8:sc= 0.00671 USER MOD Single : A 52 GLN : amide:sc= -0.0423 X(o=-0.042,f=-0.49) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 136 N TRP A 12 -4.375 -0.101 -3.800 1.00 0.00 N ATOM 137 CA TRP A 12 -3.692 -0.960 -2.839 1.00 0.00 C ATOM 138 C TRP A 12 -3.520 -0.251 -1.501 1.00 0.00 C ATOM 139 O TRP A 12 -3.633 0.972 -1.415 1.00 0.00 O ATOM 140 CB TRP A 12 -2.327 -1.384 -3.384 1.00 0.00 C ATOM 141 CG TRP A 12 -2.407 -2.495 -4.387 1.00 0.00 C ATOM 142 CD1 TRP A 12 -3.298 -2.607 -5.417 1.00 0.00 C ATOM 143 CD2 TRP A 12 -1.566 -3.651 -4.455 1.00 0.00 C ATOM 144 NE1 TRP A 12 -3.060 -3.763 -6.120 1.00 0.00 N ATOM 145 CE2 TRP A 12 -2.002 -4.421 -5.551 1.00 0.00 C ATOM 146 CE3 TRP A 12 -0.484 -4.110 -3.698 1.00 0.00 C ATOM 147 CZ2 TRP A 12 -1.395 -5.623 -5.904 1.00 0.00 C ATOM 148 CZ3 TRP A 12 0.117 -5.303 -4.050 1.00 0.00 C ATOM 149 CH2 TRP A 12 -0.339 -6.049 -5.145 1.00 0.00 C ATOM 0 HA TRP A 12 -4.305 -1.847 -2.682 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -1.844 -0.522 -3.845 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -1.694 -1.698 -2.554 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -4.075 -1.892 -5.645 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -3.586 -4.080 -6.934 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -0.124 -3.542 -2.853 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -1.745 -6.199 -6.748 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 0.953 -5.667 -3.471 1.00 0.00 H new ATOM 0 HH2 TRP A 12 0.152 -6.978 -5.395 1.00 0.00 H new ATOM 160 N THR A 13 -3.247 -1.027 -0.456 1.00 0.00 N ATOM 161 CA THR A 13 -3.061 -0.473 0.879 1.00 0.00 C ATOM 162 C THR A 13 -1.660 -0.765 1.405 1.00 0.00 C ATOM 163 O THR A 13 -1.028 -1.742 1.004 1.00 0.00 O ATOM 164 CB THR A 13 -4.097 -1.035 1.870 1.00 0.00 C ATOM 165 OG1 THR A 13 -4.116 -2.466 1.800 1.00 0.00 O ATOM 166 CG2 THR A 13 -5.485 -0.490 1.570 1.00 0.00 C ATOM 0 H THR A 13 -3.150 -2.041 -0.509 1.00 0.00 H new ATOM 0 HA THR A 13 -3.197 0.605 0.796 1.00 0.00 H new ATOM 0 HB THR A 13 -3.811 -0.724 2.875 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.315 -2.825 2.236 1.00 0.00 H new ATOM 0 HG21 THR A 13 -6.199 -0.901 2.283 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.475 0.597 1.652 1.00 0.00 H new ATOM 0 HG23 THR A 13 -5.777 -0.774 0.559 1.00 0.00 H new ATOM 174 N ILE A 14 -1.182 0.087 2.305 1.00 0.00 N ATOM 175 CA ILE A 14 0.144 -0.081 2.888 1.00 0.00 C ATOM 176 C ILE A 14 0.419 -1.546 3.213 1.00 0.00 C ATOM 177 O ILE A 14 1.369 -2.137 2.702 1.00 0.00 O ATOM 178 CB ILE A 14 0.307 0.757 4.169 1.00 0.00 C ATOM 179 CG1 ILE A 14 0.177 2.248 3.849 1.00 0.00 C ATOM 180 CG2 ILE A 14 1.648 0.466 4.826 1.00 0.00 C ATOM 181 CD1 ILE A 14 -1.251 2.748 3.870 1.00 0.00 C ATOM 0 H ILE A 14 -1.693 0.901 2.647 1.00 0.00 H new ATOM 0 HA ILE A 14 0.862 0.265 2.145 1.00 0.00 H new ATOM 0 HB ILE A 14 -0.484 0.484 4.867 1.00 0.00 H new ATOM 0 HG12 ILE A 14 0.764 2.818 4.569 1.00 0.00 H new ATOM 0 HG13 ILE A 14 0.606 2.439 2.865 1.00 0.00 H new ATOM 0 HG21 ILE A 14 1.748 1.066 5.730 1.00 0.00 H new ATOM 0 HG22 ILE A 14 1.705 -0.591 5.084 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.453 0.714 4.135 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -1.267 3.812 3.635 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -1.838 2.204 3.130 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -1.678 2.589 4.860 1.00 0.00 H new ATOM 193 N GLU A 15 -0.421 -2.125 4.065 1.00 0.00 N ATOM 194 CA GLU A 15 -0.268 -3.521 4.458 1.00 0.00 C ATOM 195 C GLU A 15 0.201 -4.369 3.279 1.00 0.00 C ATOM 196 O GLU A 15 1.297 -4.928 3.301 1.00 0.00 O ATOM 197 CB GLU A 15 -1.590 -4.069 5.001 1.00 0.00 C ATOM 198 CG GLU A 15 -1.497 -5.502 5.496 1.00 0.00 C ATOM 199 CD GLU A 15 -2.857 -6.155 5.652 1.00 0.00 C ATOM 200 OE1 GLU A 15 -3.365 -6.711 4.656 1.00 0.00 O ATOM 201 OE2 GLU A 15 -3.412 -6.109 6.769 1.00 0.00 O ATOM 0 H GLU A 15 -1.214 -1.650 4.496 1.00 0.00 H new ATOM 0 HA GLU A 15 0.487 -3.571 5.243 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.929 -3.432 5.818 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.346 -4.012 4.218 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.896 -6.085 4.798 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.978 -5.518 6.454 1.00 0.00 H new ATOM 208 N GLU A 16 -0.638 -4.460 2.252 1.00 0.00 N ATOM 209 CA GLU A 16 -0.310 -5.241 1.065 1.00 0.00 C ATOM 210 C GLU A 16 1.037 -4.815 0.489 1.00 0.00 C ATOM 211 O GLU A 16 1.932 -5.638 0.298 1.00 0.00 O ATOM 212 CB GLU A 16 -1.403 -5.084 0.006 1.00 0.00 C ATOM 213 CG GLU A 16 -2.596 -6.001 0.222 1.00 0.00 C ATOM 214 CD GLU A 16 -3.057 -6.028 1.666 1.00 0.00 C ATOM 215 OE1 GLU A 16 -3.187 -4.942 2.268 1.00 0.00 O ATOM 216 OE2 GLU A 16 -3.289 -7.136 2.193 1.00 0.00 O ATOM 0 H GLU A 16 -1.549 -4.003 2.218 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.246 -6.289 1.357 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.747 -4.050 0.001 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -0.976 -5.283 -0.977 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.420 -5.675 -0.412 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.334 -7.012 -0.091 1.00 0.00 H new ATOM 223 N LYS A 17 1.173 -3.522 0.212 1.00 0.00 N ATOM 224 CA LYS A 17 2.410 -2.984 -0.342 1.00 0.00 C ATOM 225 C LYS A 17 3.624 -3.552 0.386 1.00 0.00 C ATOM 226 O LYS A 17 4.639 -3.866 -0.235 1.00 0.00 O ATOM 227 CB LYS A 17 2.413 -1.457 -0.247 1.00 0.00 C ATOM 228 CG LYS A 17 1.471 -0.784 -1.230 1.00 0.00 C ATOM 229 CD LYS A 17 1.405 0.717 -1.003 1.00 0.00 C ATOM 230 CE LYS A 17 2.576 1.432 -1.660 1.00 0.00 C ATOM 231 NZ LYS A 17 2.343 1.657 -3.113 1.00 0.00 N ATOM 0 H LYS A 17 0.441 -2.827 0.362 1.00 0.00 H new ATOM 0 HA LYS A 17 2.467 -3.277 -1.390 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.137 -1.164 0.766 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.426 -1.093 -0.420 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.803 -0.984 -2.249 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.473 -1.212 -1.130 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.469 1.106 -1.404 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.405 0.925 0.067 1.00 0.00 H new ATOM 0 HE2 LYS A 17 2.740 2.390 -1.166 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.483 0.843 -1.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.163 2.146 -3.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.211 0.742 -3.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.492 2.240 -3.242 1.00 0.00 H new ATOM 245 N GLU A 18 3.512 -3.681 1.704 1.00 0.00 N ATOM 246 CA GLU A 18 4.602 -4.212 2.514 1.00 0.00 C ATOM 247 C GLU A 18 4.896 -5.663 2.147 1.00 0.00 C ATOM 248 O GLU A 18 6.048 -6.037 1.922 1.00 0.00 O ATOM 249 CB GLU A 18 4.257 -4.111 4.002 1.00 0.00 C ATOM 250 CG GLU A 18 4.028 -2.686 4.478 1.00 0.00 C ATOM 251 CD GLU A 18 3.899 -2.589 5.986 1.00 0.00 C ATOM 252 OE1 GLU A 18 3.500 -3.592 6.614 1.00 0.00 O ATOM 253 OE2 GLU A 18 4.199 -1.510 6.538 1.00 0.00 O ATOM 0 H GLU A 18 2.678 -3.425 2.233 1.00 0.00 H new ATOM 0 HA GLU A 18 5.493 -3.617 2.313 1.00 0.00 H new ATOM 0 HB2 GLU A 18 3.361 -4.700 4.199 1.00 0.00 H new ATOM 0 HB3 GLU A 18 5.064 -4.554 4.585 1.00 0.00 H new ATOM 0 HG2 GLU A 18 4.856 -2.059 4.147 1.00 0.00 H new ATOM 0 HG3 GLU A 18 3.124 -2.292 4.014 1.00 0.00 H new ATOM 260 N LEU A 19 3.848 -6.477 2.088 1.00 0.00 N ATOM 261 CA LEU A 19 3.993 -7.888 1.748 1.00 0.00 C ATOM 262 C LEU A 19 4.584 -8.054 0.352 1.00 0.00 C ATOM 263 O LEU A 19 5.586 -8.747 0.169 1.00 0.00 O ATOM 264 CB LEU A 19 2.638 -8.594 1.827 1.00 0.00 C ATOM 265 CG LEU A 19 2.027 -8.719 3.224 1.00 0.00 C ATOM 266 CD1 LEU A 19 0.555 -9.089 3.131 1.00 0.00 C ATOM 267 CD2 LEU A 19 2.787 -9.749 4.047 1.00 0.00 C ATOM 0 H LEU A 19 2.888 -6.184 2.271 1.00 0.00 H new ATOM 0 HA LEU A 19 4.675 -8.341 2.468 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.934 -8.058 1.191 1.00 0.00 H new ATOM 0 HB3 LEU A 19 2.747 -9.595 1.409 1.00 0.00 H new ATOM 0 HG LEU A 19 2.107 -7.753 3.723 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.137 -9.174 4.134 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.020 -8.316 2.579 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.452 -10.043 2.613 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.339 -9.825 5.038 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.738 -10.719 3.551 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.829 -9.442 4.142 1.00 0.00 H new ATOM 279 N PHE A 20 3.960 -7.412 -0.630 1.00 0.00 N ATOM 280 CA PHE A 20 4.425 -7.488 -2.010 1.00 0.00 C ATOM 281 C PHE A 20 5.946 -7.382 -2.077 1.00 0.00 C ATOM 282 O PHE A 20 6.615 -8.260 -2.622 1.00 0.00 O ATOM 283 CB PHE A 20 3.788 -6.376 -2.846 1.00 0.00 C ATOM 284 CG PHE A 20 4.397 -6.230 -4.212 1.00 0.00 C ATOM 285 CD1 PHE A 20 5.578 -5.529 -4.387 1.00 0.00 C ATOM 286 CD2 PHE A 20 3.786 -6.795 -5.321 1.00 0.00 C ATOM 287 CE1 PHE A 20 6.141 -5.393 -5.642 1.00 0.00 C ATOM 288 CE2 PHE A 20 4.344 -6.663 -6.578 1.00 0.00 C ATOM 289 CZ PHE A 20 5.522 -5.960 -6.739 1.00 0.00 C ATOM 0 H PHE A 20 3.131 -6.833 -0.496 1.00 0.00 H new ATOM 0 HA PHE A 20 4.127 -8.455 -2.416 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.722 -6.577 -2.952 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.883 -5.431 -2.312 1.00 0.00 H new ATOM 0 HD1 PHE A 20 6.065 -5.083 -3.533 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.864 -7.344 -5.201 1.00 0.00 H new ATOM 0 HE1 PHE A 20 7.063 -4.844 -5.765 1.00 0.00 H new ATOM 0 HE2 PHE A 20 3.860 -7.109 -7.434 1.00 0.00 H new ATOM 0 HZ PHE A 20 5.958 -5.854 -7.721 1.00 0.00 H new ATOM 299 N GLU A 21 6.484 -6.302 -1.520 1.00 0.00 N ATOM 300 CA GLU A 21 7.925 -6.081 -1.518 1.00 0.00 C ATOM 301 C GLU A 21 8.656 -7.261 -0.882 1.00 0.00 C ATOM 302 O GLU A 21 9.484 -7.908 -1.522 1.00 0.00 O ATOM 303 CB GLU A 21 8.266 -4.792 -0.767 1.00 0.00 C ATOM 304 CG GLU A 21 8.268 -3.556 -1.651 1.00 0.00 C ATOM 305 CD GLU A 21 6.901 -2.907 -1.750 1.00 0.00 C ATOM 306 OE1 GLU A 21 6.456 -2.304 -0.752 1.00 0.00 O ATOM 307 OE2 GLU A 21 6.277 -3.003 -2.828 1.00 0.00 O ATOM 0 H GLU A 21 5.944 -5.567 -1.064 1.00 0.00 H new ATOM 0 HA GLU A 21 8.253 -5.987 -2.553 1.00 0.00 H new ATOM 0 HB2 GLU A 21 7.547 -4.650 0.040 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.247 -4.899 -0.304 1.00 0.00 H new ATOM 0 HG2 GLU A 21 8.982 -2.833 -1.256 1.00 0.00 H new ATOM 0 HG3 GLU A 21 8.610 -3.829 -2.649 1.00 0.00 H new ATOM 314 N GLN A 22 8.342 -7.533 0.380 1.00 0.00 N ATOM 315 CA GLN A 22 8.969 -8.633 1.103 1.00 0.00 C ATOM 316 C GLN A 22 9.212 -9.822 0.180 1.00 0.00 C ATOM 317 O GLN A 22 10.353 -10.224 -0.044 1.00 0.00 O ATOM 318 CB GLN A 22 8.095 -9.059 2.284 1.00 0.00 C ATOM 319 CG GLN A 22 8.397 -8.303 3.568 1.00 0.00 C ATOM 320 CD GLN A 22 7.384 -8.581 4.661 1.00 0.00 C ATOM 321 OE1 GLN A 22 6.227 -8.169 4.569 1.00 0.00 O ATOM 322 NE2 GLN A 22 7.813 -9.282 5.703 1.00 0.00 N ATOM 0 H GLN A 22 7.657 -7.007 0.923 1.00 0.00 H new ATOM 0 HA GLN A 22 9.931 -8.286 1.479 1.00 0.00 H new ATOM 0 HB2 GLN A 22 7.047 -8.910 2.022 1.00 0.00 H new ATOM 0 HB3 GLN A 22 8.231 -10.126 2.460 1.00 0.00 H new ATOM 0 HG2 GLN A 22 9.391 -8.577 3.921 1.00 0.00 H new ATOM 0 HG3 GLN A 22 8.416 -7.233 3.359 1.00 0.00 H new ATOM 0 HE21 GLN A 22 8.780 -9.604 5.738 1.00 0.00 H new ATOM 0 HE22 GLN A 22 7.175 -9.499 6.469 1.00 0.00 H new ATOM 331 N GLY A 23 8.130 -10.382 -0.354 1.00 0.00 N ATOM 332 CA GLY A 23 8.247 -11.520 -1.246 1.00 0.00 C ATOM 333 C GLY A 23 8.900 -11.158 -2.566 1.00 0.00 C ATOM 334 O GLY A 23 9.547 -11.994 -3.197 1.00 0.00 O ATOM 0 H GLY A 23 7.175 -10.067 -0.184 1.00 0.00 H new ATOM 0 HA2 GLY A 23 8.830 -12.302 -0.758 1.00 0.00 H new ATOM 0 HA3 GLY A 23 7.256 -11.932 -1.436 1.00 0.00 H new ATOM 338 N LEU A 24 8.728 -9.909 -2.985 1.00 0.00 N ATOM 339 CA LEU A 24 9.304 -9.438 -4.240 1.00 0.00 C ATOM 340 C LEU A 24 10.827 -9.518 -4.204 1.00 0.00 C ATOM 341 O LEU A 24 11.464 -9.855 -5.201 1.00 0.00 O ATOM 342 CB LEU A 24 8.865 -7.999 -4.517 1.00 0.00 C ATOM 343 CG LEU A 24 9.335 -7.397 -5.841 1.00 0.00 C ATOM 344 CD1 LEU A 24 8.404 -7.803 -6.973 1.00 0.00 C ATOM 345 CD2 LEU A 24 9.421 -5.881 -5.737 1.00 0.00 C ATOM 0 H LEU A 24 8.195 -9.205 -2.475 1.00 0.00 H new ATOM 0 HA LEU A 24 8.943 -10.083 -5.041 1.00 0.00 H new ATOM 0 HB2 LEU A 24 7.776 -7.961 -4.490 1.00 0.00 H new ATOM 0 HB3 LEU A 24 9.226 -7.368 -3.705 1.00 0.00 H new ATOM 0 HG LEU A 24 10.330 -7.784 -6.060 1.00 0.00 H new ATOM 0 HD11 LEU A 24 8.755 -7.365 -7.907 1.00 0.00 H new ATOM 0 HD12 LEU A 24 8.393 -8.889 -7.063 1.00 0.00 H new ATOM 0 HD13 LEU A 24 7.396 -7.446 -6.761 1.00 0.00 H new ATOM 0 HD21 LEU A 24 9.757 -5.470 -6.689 1.00 0.00 H new ATOM 0 HD22 LEU A 24 8.438 -5.477 -5.494 1.00 0.00 H new ATOM 0 HD23 LEU A 24 10.129 -5.610 -4.954 1.00 0.00 H new ATOM 357 N ALA A 25 11.404 -9.209 -3.047 1.00 0.00 N ATOM 358 CA ALA A 25 12.851 -9.250 -2.880 1.00 0.00 C ATOM 359 C ALA A 25 13.328 -10.665 -2.568 1.00 0.00 C ATOM 360 O ALA A 25 14.371 -11.102 -3.054 1.00 0.00 O ATOM 361 CB ALA A 25 13.284 -8.291 -1.781 1.00 0.00 C ATOM 0 H ALA A 25 10.891 -8.928 -2.212 1.00 0.00 H new ATOM 0 HA ALA A 25 13.309 -8.939 -3.819 1.00 0.00 H new ATOM 0 HB1 ALA A 25 14.367 -8.333 -1.668 1.00 0.00 H new ATOM 0 HB2 ALA A 25 12.985 -7.276 -2.045 1.00 0.00 H new ATOM 0 HB3 ALA A 25 12.810 -8.576 -0.842 1.00 0.00 H new ATOM 367 N LYS A 26 12.557 -11.377 -1.753 1.00 0.00 N ATOM 368 CA LYS A 26 12.899 -12.743 -1.375 1.00 0.00 C ATOM 369 C LYS A 26 12.749 -13.690 -2.562 1.00 0.00 C ATOM 370 O LYS A 26 13.723 -14.289 -3.018 1.00 0.00 O ATOM 371 CB LYS A 26 12.012 -13.212 -0.220 1.00 0.00 C ATOM 372 CG LYS A 26 12.409 -14.566 0.342 1.00 0.00 C ATOM 373 CD LYS A 26 11.328 -15.135 1.246 1.00 0.00 C ATOM 374 CE LYS A 26 11.912 -16.071 2.292 1.00 0.00 C ATOM 375 NZ LYS A 26 12.239 -17.407 1.721 1.00 0.00 N ATOM 0 H LYS A 26 11.691 -11.030 -1.341 1.00 0.00 H new ATOM 0 HA LYS A 26 13.940 -12.754 -1.053 1.00 0.00 H new ATOM 0 HB2 LYS A 26 12.049 -12.472 0.579 1.00 0.00 H new ATOM 0 HB3 LYS A 26 10.978 -13.259 -0.563 1.00 0.00 H new ATOM 0 HG2 LYS A 26 12.601 -15.259 -0.477 1.00 0.00 H new ATOM 0 HG3 LYS A 26 13.339 -14.470 0.902 1.00 0.00 H new ATOM 0 HD2 LYS A 26 10.799 -14.320 1.740 1.00 0.00 H new ATOM 0 HD3 LYS A 26 10.595 -15.672 0.644 1.00 0.00 H new ATOM 0 HE2 LYS A 26 12.813 -15.626 2.714 1.00 0.00 H new ATOM 0 HE3 LYS A 26 11.202 -16.190 3.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 12.635 -18.016 2.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 11.375 -17.843 1.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 12.936 -17.297 0.957 1.00 0.00 H new ATOM 389 N PHE A 27 11.523 -13.818 -3.059 1.00 0.00 N ATOM 390 CA PHE A 27 11.246 -14.692 -4.193 1.00 0.00 C ATOM 391 C PHE A 27 11.685 -14.040 -5.501 1.00 0.00 C ATOM 392 O PHE A 27 12.046 -14.724 -6.458 1.00 0.00 O ATOM 393 CB PHE A 27 9.754 -15.027 -4.254 1.00 0.00 C ATOM 394 CG PHE A 27 9.264 -15.796 -3.060 1.00 0.00 C ATOM 395 CD1 PHE A 27 9.952 -16.910 -2.607 1.00 0.00 C ATOM 396 CD2 PHE A 27 8.116 -15.405 -2.391 1.00 0.00 C ATOM 397 CE1 PHE A 27 9.503 -17.620 -1.509 1.00 0.00 C ATOM 398 CE2 PHE A 27 7.661 -16.110 -1.293 1.00 0.00 C ATOM 399 CZ PHE A 27 8.357 -17.219 -0.851 1.00 0.00 C ATOM 0 H PHE A 27 10.706 -13.328 -2.695 1.00 0.00 H new ATOM 0 HA PHE A 27 11.813 -15.613 -4.057 1.00 0.00 H new ATOM 0 HB2 PHE A 27 9.185 -14.101 -4.339 1.00 0.00 H new ATOM 0 HB3 PHE A 27 9.556 -15.606 -5.156 1.00 0.00 H new ATOM 0 HD1 PHE A 27 10.849 -17.227 -3.117 1.00 0.00 H new ATOM 0 HD2 PHE A 27 7.569 -14.538 -2.732 1.00 0.00 H new ATOM 0 HE1 PHE A 27 10.048 -18.487 -1.166 1.00 0.00 H new ATOM 0 HE2 PHE A 27 6.763 -15.795 -0.781 1.00 0.00 H new ATOM 0 HZ PHE A 27 8.005 -17.771 0.008 1.00 0.00 H new ATOM 409 N GLY A 28 11.651 -12.711 -5.534 1.00 0.00 N ATOM 410 CA GLY A 28 12.047 -11.989 -6.729 1.00 0.00 C ATOM 411 C GLY A 28 10.862 -11.413 -7.478 1.00 0.00 C ATOM 412 O GLY A 28 9.896 -10.956 -6.868 1.00 0.00 O ATOM 0 H GLY A 28 11.356 -12.122 -4.755 1.00 0.00 H new ATOM 0 HA2 GLY A 28 12.726 -11.182 -6.454 1.00 0.00 H new ATOM 0 HA3 GLY A 28 12.599 -12.659 -7.388 1.00 0.00 H new ATOM 416 N ARG A 29 10.936 -11.434 -8.805 1.00 0.00 N ATOM 417 CA ARG A 29 9.862 -10.908 -9.639 1.00 0.00 C ATOM 418 C ARG A 29 8.801 -11.975 -9.897 1.00 0.00 C ATOM 419 O ARG A 29 8.137 -11.966 -10.933 1.00 0.00 O ATOM 420 CB ARG A 29 10.422 -10.398 -10.968 1.00 0.00 C ATOM 421 CG ARG A 29 10.949 -8.974 -10.901 1.00 0.00 C ATOM 422 CD ARG A 29 11.350 -8.463 -12.276 1.00 0.00 C ATOM 423 NE ARG A 29 12.315 -7.371 -12.194 1.00 0.00 N ATOM 424 CZ ARG A 29 13.614 -7.552 -11.983 1.00 0.00 C ATOM 425 NH1 ARG A 29 14.101 -8.777 -11.834 1.00 0.00 N ATOM 426 NH2 ARG A 29 14.430 -6.507 -11.921 1.00 0.00 N ATOM 0 H ARG A 29 11.729 -11.810 -9.326 1.00 0.00 H new ATOM 0 HA ARG A 29 9.396 -10.078 -9.107 1.00 0.00 H new ATOM 0 HB2 ARG A 29 11.226 -11.059 -11.291 1.00 0.00 H new ATOM 0 HB3 ARG A 29 9.641 -10.452 -11.726 1.00 0.00 H new ATOM 0 HG2 ARG A 29 10.185 -8.322 -10.478 1.00 0.00 H new ATOM 0 HG3 ARG A 29 11.809 -8.934 -10.232 1.00 0.00 H new ATOM 0 HD2 ARG A 29 11.777 -9.281 -12.856 1.00 0.00 H new ATOM 0 HD3 ARG A 29 10.462 -8.123 -12.809 1.00 0.00 H new ATOM 0 HE ARG A 29 11.973 -6.416 -12.305 1.00 0.00 H new ATOM 0 HH11 ARG A 29 13.478 -9.583 -11.881 1.00 0.00 H new ATOM 0 HH12 ARG A 29 15.099 -8.913 -11.672 1.00 0.00 H new ATOM 0 HH21 ARG A 29 14.060 -5.563 -12.035 1.00 0.00 H new ATOM 0 HH22 ARG A 29 15.427 -6.648 -11.759 1.00 0.00 H new ATOM 440 N ARG A 30 8.649 -12.892 -8.947 1.00 0.00 N ATOM 441 CA ARG A 30 7.671 -13.966 -9.072 1.00 0.00 C ATOM 442 C ARG A 30 6.296 -13.507 -8.598 1.00 0.00 C ATOM 443 O ARG A 30 6.081 -13.284 -7.407 1.00 0.00 O ATOM 444 CB ARG A 30 8.118 -15.188 -8.268 1.00 0.00 C ATOM 445 CG ARG A 30 9.414 -15.805 -8.767 1.00 0.00 C ATOM 446 CD ARG A 30 9.770 -17.061 -7.986 1.00 0.00 C ATOM 447 NE ARG A 30 10.591 -17.979 -8.771 1.00 0.00 N ATOM 448 CZ ARG A 30 11.836 -17.712 -9.148 1.00 0.00 C ATOM 449 NH1 ARG A 30 12.401 -16.560 -8.814 1.00 0.00 N ATOM 450 NH2 ARG A 30 12.519 -18.599 -9.861 1.00 0.00 N ATOM 0 H ARG A 30 9.190 -12.913 -8.083 1.00 0.00 H new ATOM 0 HA ARG A 30 7.601 -14.239 -10.125 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.241 -14.900 -7.224 1.00 0.00 H new ATOM 0 HB3 ARG A 30 7.331 -15.941 -8.300 1.00 0.00 H new ATOM 0 HG2 ARG A 30 9.319 -16.048 -9.825 1.00 0.00 H new ATOM 0 HG3 ARG A 30 10.222 -15.079 -8.678 1.00 0.00 H new ATOM 0 HD2 ARG A 30 10.304 -16.784 -7.077 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.855 -17.567 -7.676 1.00 0.00 H new ATOM 0 HE ARG A 30 10.186 -18.874 -9.045 1.00 0.00 H new ATOM 0 HH11 ARG A 30 11.879 -15.876 -8.266 1.00 0.00 H new ATOM 0 HH12 ARG A 30 13.357 -16.358 -9.105 1.00 0.00 H new ATOM 0 HH21 ARG A 30 12.088 -19.486 -10.120 1.00 0.00 H new ATOM 0 HH22 ARG A 30 13.475 -18.393 -10.150 1.00 0.00 H new ATOM 464 N TRP A 31 5.368 -13.367 -9.539 1.00 0.00 N ATOM 465 CA TRP A 31 4.013 -12.933 -9.217 1.00 0.00 C ATOM 466 C TRP A 31 3.184 -14.094 -8.679 1.00 0.00 C ATOM 467 O TRP A 31 2.401 -13.930 -7.742 1.00 0.00 O ATOM 468 CB TRP A 31 3.339 -12.339 -10.454 1.00 0.00 C ATOM 469 CG TRP A 31 4.266 -11.519 -11.299 1.00 0.00 C ATOM 470 CD1 TRP A 31 4.396 -11.569 -12.658 1.00 0.00 C ATOM 471 CD2 TRP A 31 5.192 -10.527 -10.842 1.00 0.00 C ATOM 472 NE1 TRP A 31 5.348 -10.669 -13.072 1.00 0.00 N ATOM 473 CE2 TRP A 31 5.850 -10.017 -11.977 1.00 0.00 C ATOM 474 CE3 TRP A 31 5.527 -10.020 -9.584 1.00 0.00 C ATOM 475 CZ2 TRP A 31 6.824 -9.026 -11.890 1.00 0.00 C ATOM 476 CZ3 TRP A 31 6.494 -9.037 -9.498 1.00 0.00 C ATOM 477 CH2 TRP A 31 7.133 -8.547 -10.645 1.00 0.00 C ATOM 0 H TRP A 31 5.529 -13.548 -10.530 1.00 0.00 H new ATOM 0 HA TRP A 31 4.077 -12.167 -8.444 1.00 0.00 H new ATOM 0 HB2 TRP A 31 2.927 -13.147 -11.058 1.00 0.00 H new ATOM 0 HB3 TRP A 31 2.501 -11.718 -10.139 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.833 -12.220 -13.311 1.00 0.00 H new ATOM 0 HE1 TRP A 31 5.635 -10.512 -14.038 1.00 0.00 H new ATOM 0 HE3 TRP A 31 5.039 -10.390 -8.695 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 7.318 -8.649 -12.773 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 6.762 -8.639 -8.530 1.00 0.00 H new ATOM 0 HH2 TRP A 31 7.884 -7.777 -10.545 1.00 0.00 H new ATOM 488 N THR A 32 3.359 -15.269 -9.277 1.00 0.00 N ATOM 489 CA THR A 32 2.625 -16.456 -8.858 1.00 0.00 C ATOM 490 C THR A 32 2.825 -16.730 -7.372 1.00 0.00 C ATOM 491 O THR A 32 1.894 -17.132 -6.673 1.00 0.00 O ATOM 492 CB THR A 32 3.061 -17.697 -9.661 1.00 0.00 C ATOM 493 OG1 THR A 32 4.471 -17.900 -9.522 1.00 0.00 O ATOM 494 CG2 THR A 32 2.708 -17.541 -11.132 1.00 0.00 C ATOM 0 H THR A 32 4.003 -15.423 -10.053 1.00 0.00 H new ATOM 0 HA THR A 32 1.570 -16.260 -9.049 1.00 0.00 H new ATOM 0 HB THR A 32 2.530 -18.563 -9.266 1.00 0.00 H new ATOM 0 HG1 THR A 32 4.740 -18.691 -10.034 1.00 0.00 H new ATOM 0 HG21 THR A 32 3.025 -18.429 -11.679 1.00 0.00 H new ATOM 0 HG22 THR A 32 1.630 -17.417 -11.236 1.00 0.00 H new ATOM 0 HG23 THR A 32 3.215 -16.665 -11.537 1.00 0.00 H new ATOM 502 N LYS A 33 4.045 -16.510 -6.893 1.00 0.00 N ATOM 503 CA LYS A 33 4.368 -16.731 -5.489 1.00 0.00 C ATOM 504 C LYS A 33 3.802 -15.613 -4.618 1.00 0.00 C ATOM 505 O LYS A 33 2.998 -15.861 -3.719 1.00 0.00 O ATOM 506 CB LYS A 33 5.884 -16.822 -5.301 1.00 0.00 C ATOM 507 CG LYS A 33 6.442 -18.217 -5.521 1.00 0.00 C ATOM 508 CD LYS A 33 7.902 -18.305 -5.109 1.00 0.00 C ATOM 509 CE LYS A 33 8.442 -19.718 -5.271 1.00 0.00 C ATOM 510 NZ LYS A 33 8.484 -20.135 -6.700 1.00 0.00 N ATOM 0 H LYS A 33 4.827 -16.178 -7.458 1.00 0.00 H new ATOM 0 HA LYS A 33 3.913 -17.673 -5.181 1.00 0.00 H new ATOM 0 HB2 LYS A 33 6.369 -16.133 -5.992 1.00 0.00 H new ATOM 0 HB3 LYS A 33 6.137 -16.494 -4.293 1.00 0.00 H new ATOM 0 HG2 LYS A 33 5.858 -18.938 -4.949 1.00 0.00 H new ATOM 0 HG3 LYS A 33 6.343 -18.488 -6.572 1.00 0.00 H new ATOM 0 HD2 LYS A 33 8.494 -17.617 -5.712 1.00 0.00 H new ATOM 0 HD3 LYS A 33 8.008 -17.991 -4.071 1.00 0.00 H new ATOM 0 HE2 LYS A 33 9.444 -19.775 -4.847 1.00 0.00 H new ATOM 0 HE3 LYS A 33 7.818 -20.412 -4.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 8.016 -21.057 -6.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 7.992 -19.428 -7.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 9.474 -20.212 -7.010 1.00 0.00 H new ATOM 524 N ILE A 34 4.227 -14.384 -4.892 1.00 0.00 N ATOM 525 CA ILE A 34 3.761 -13.229 -4.135 1.00 0.00 C ATOM 526 C ILE A 34 2.245 -13.256 -3.969 1.00 0.00 C ATOM 527 O ILE A 34 1.733 -13.262 -2.850 1.00 0.00 O ATOM 528 CB ILE A 34 4.168 -11.909 -4.815 1.00 0.00 C ATOM 529 CG1 ILE A 34 5.692 -11.797 -4.890 1.00 0.00 C ATOM 530 CG2 ILE A 34 3.581 -10.723 -4.064 1.00 0.00 C ATOM 531 CD1 ILE A 34 6.175 -10.765 -5.885 1.00 0.00 C ATOM 0 H ILE A 34 4.893 -14.163 -5.632 1.00 0.00 H new ATOM 0 HA ILE A 34 4.233 -13.283 -3.154 1.00 0.00 H new ATOM 0 HB ILE A 34 3.772 -11.904 -5.830 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.079 -11.546 -3.902 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.107 -12.769 -5.157 1.00 0.00 H new ATOM 0 HG21 ILE A 34 3.878 -9.797 -4.557 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.494 -10.798 -4.058 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.951 -10.723 -3.039 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.265 -10.741 -5.884 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.819 -11.026 -6.882 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.790 -9.784 -5.607 1.00 0.00 H new ATOM 543 N SER A 35 1.533 -13.274 -5.091 1.00 0.00 N ATOM 544 CA SER A 35 0.075 -13.299 -5.071 1.00 0.00 C ATOM 545 C SER A 35 -0.437 -14.231 -3.977 1.00 0.00 C ATOM 546 O SER A 35 -1.354 -13.886 -3.230 1.00 0.00 O ATOM 547 CB SER A 35 -0.468 -13.743 -6.430 1.00 0.00 C ATOM 548 OG SER A 35 0.017 -15.029 -6.778 1.00 0.00 O ATOM 0 H SER A 35 1.942 -13.272 -6.025 1.00 0.00 H new ATOM 0 HA SER A 35 -0.278 -12.290 -4.859 1.00 0.00 H new ATOM 0 HB2 SER A 35 -1.558 -13.757 -6.403 1.00 0.00 H new ATOM 0 HB3 SER A 35 -0.177 -13.022 -7.194 1.00 0.00 H new ATOM 0 HG SER A 35 0.874 -14.940 -7.245 1.00 0.00 H new ATOM 554 N LYS A 36 0.161 -15.413 -3.887 1.00 0.00 N ATOM 555 CA LYS A 36 -0.231 -16.396 -2.885 1.00 0.00 C ATOM 556 C LYS A 36 0.050 -15.880 -1.477 1.00 0.00 C ATOM 557 O LYS A 36 -0.798 -15.974 -0.589 1.00 0.00 O ATOM 558 CB LYS A 36 0.512 -17.714 -3.114 1.00 0.00 C ATOM 559 CG LYS A 36 -0.106 -18.580 -4.198 1.00 0.00 C ATOM 560 CD LYS A 36 0.236 -20.048 -4.002 1.00 0.00 C ATOM 561 CE LYS A 36 1.606 -20.382 -4.570 1.00 0.00 C ATOM 562 NZ LYS A 36 1.619 -20.322 -6.058 1.00 0.00 N ATOM 0 H LYS A 36 0.921 -15.714 -4.497 1.00 0.00 H new ATOM 0 HA LYS A 36 -1.303 -16.569 -2.983 1.00 0.00 H new ATOM 0 HB2 LYS A 36 1.547 -17.497 -3.380 1.00 0.00 H new ATOM 0 HB3 LYS A 36 0.534 -18.276 -2.180 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -1.189 -18.454 -4.193 1.00 0.00 H new ATOM 0 HG3 LYS A 36 0.248 -18.250 -5.175 1.00 0.00 H new ATOM 0 HD2 LYS A 36 0.213 -20.289 -2.939 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -0.520 -20.666 -4.486 1.00 0.00 H new ATOM 0 HE2 LYS A 36 2.344 -19.685 -4.172 1.00 0.00 H new ATOM 0 HE3 LYS A 36 1.901 -21.379 -4.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 2.429 -20.865 -6.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 0.736 -20.727 -6.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 1.701 -19.332 -6.365 1.00 0.00 H new ATOM 576 N LEU A 37 1.245 -15.334 -1.280 1.00 0.00 N ATOM 577 CA LEU A 37 1.638 -14.801 0.020 1.00 0.00 C ATOM 578 C LEU A 37 0.626 -13.773 0.515 1.00 0.00 C ATOM 579 O LEU A 37 0.161 -13.843 1.653 1.00 0.00 O ATOM 580 CB LEU A 37 3.027 -14.166 -0.066 1.00 0.00 C ATOM 581 CG LEU A 37 3.564 -13.550 1.226 1.00 0.00 C ATOM 582 CD1 LEU A 37 4.033 -14.636 2.182 1.00 0.00 C ATOM 583 CD2 LEU A 37 4.695 -12.578 0.923 1.00 0.00 C ATOM 0 H LEU A 37 1.959 -15.249 -2.004 1.00 0.00 H new ATOM 0 HA LEU A 37 1.666 -15.627 0.731 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.732 -14.926 -0.403 1.00 0.00 H new ATOM 0 HB3 LEU A 37 3.004 -13.391 -0.832 1.00 0.00 H new ATOM 0 HG LEU A 37 2.756 -12.998 1.706 1.00 0.00 H new ATOM 0 HD11 LEU A 37 4.412 -14.178 3.096 1.00 0.00 H new ATOM 0 HD12 LEU A 37 3.198 -15.293 2.425 1.00 0.00 H new ATOM 0 HD13 LEU A 37 4.826 -15.217 1.712 1.00 0.00 H new ATOM 0 HD21 LEU A 37 5.065 -12.149 1.854 1.00 0.00 H new ATOM 0 HD22 LEU A 37 5.505 -13.107 0.420 1.00 0.00 H new ATOM 0 HD23 LEU A 37 4.326 -11.781 0.277 1.00 0.00 H new ATOM 595 N ILE A 38 0.289 -12.820 -0.348 1.00 0.00 N ATOM 596 CA ILE A 38 -0.671 -11.779 0.001 1.00 0.00 C ATOM 597 C ILE A 38 -2.058 -12.366 0.235 1.00 0.00 C ATOM 598 O ILE A 38 -2.754 -11.988 1.176 1.00 0.00 O ATOM 599 CB ILE A 38 -0.759 -10.703 -1.097 1.00 0.00 C ATOM 600 CG1 ILE A 38 0.623 -10.106 -1.369 1.00 0.00 C ATOM 601 CG2 ILE A 38 -1.742 -9.615 -0.695 1.00 0.00 C ATOM 602 CD1 ILE A 38 0.660 -9.191 -2.573 1.00 0.00 C ATOM 0 H ILE A 38 0.666 -12.747 -1.293 1.00 0.00 H new ATOM 0 HA ILE A 38 -0.315 -11.318 0.922 1.00 0.00 H new ATOM 0 HB ILE A 38 -1.119 -11.170 -2.014 1.00 0.00 H new ATOM 0 HG12 ILE A 38 0.949 -9.550 -0.490 1.00 0.00 H new ATOM 0 HG13 ILE A 38 1.337 -10.916 -1.516 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -1.793 -8.862 -1.481 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -2.729 -10.053 -0.548 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -1.410 -9.149 0.233 1.00 0.00 H new ATOM 0 HD11 ILE A 38 1.671 -8.804 -2.705 1.00 0.00 H new ATOM 0 HD12 ILE A 38 0.365 -9.748 -3.462 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -0.029 -8.360 -2.420 1.00 0.00 H new ATOM 614 N GLY A 39 -2.455 -13.296 -0.630 1.00 0.00 N ATOM 615 CA GLY A 39 -3.757 -13.922 -0.500 1.00 0.00 C ATOM 616 C GLY A 39 -4.877 -13.046 -1.026 1.00 0.00 C ATOM 617 O GLY A 39 -5.570 -13.415 -1.974 1.00 0.00 O ATOM 0 H GLY A 39 -1.898 -13.626 -1.418 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.757 -14.869 -1.040 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -3.943 -14.153 0.549 1.00 0.00 H new ATOM 621 N SER A 40 -5.056 -11.883 -0.408 1.00 0.00 N ATOM 622 CA SER A 40 -6.104 -10.954 -0.816 1.00 0.00 C ATOM 623 C SER A 40 -5.969 -10.598 -2.294 1.00 0.00 C ATOM 624 O SER A 40 -6.966 -10.440 -2.999 1.00 0.00 O ATOM 625 CB SER A 40 -6.047 -9.683 0.033 1.00 0.00 C ATOM 626 OG SER A 40 -7.143 -8.830 -0.251 1.00 0.00 O ATOM 0 H SER A 40 -4.489 -11.561 0.377 1.00 0.00 H new ATOM 0 HA SER A 40 -7.067 -11.441 -0.664 1.00 0.00 H new ATOM 0 HB2 SER A 40 -6.053 -9.948 1.090 1.00 0.00 H new ATOM 0 HB3 SER A 40 -5.113 -9.156 -0.159 1.00 0.00 H new ATOM 0 HG SER A 40 -7.084 -8.026 0.306 1.00 0.00 H new ATOM 632 N ARG A 41 -4.729 -10.474 -2.755 1.00 0.00 N ATOM 633 CA ARG A 41 -4.462 -10.136 -4.148 1.00 0.00 C ATOM 634 C ARG A 41 -4.414 -11.392 -5.013 1.00 0.00 C ATOM 635 O ARG A 41 -4.563 -12.509 -4.515 1.00 0.00 O ATOM 636 CB ARG A 41 -3.142 -9.372 -4.266 1.00 0.00 C ATOM 637 CG ARG A 41 -3.146 -8.034 -3.545 1.00 0.00 C ATOM 638 CD ARG A 41 -3.881 -6.971 -4.347 1.00 0.00 C ATOM 639 NE ARG A 41 -5.324 -7.015 -4.121 1.00 0.00 N ATOM 640 CZ ARG A 41 -5.901 -6.642 -2.985 1.00 0.00 C ATOM 641 NH1 ARG A 41 -5.163 -6.199 -1.977 1.00 0.00 N ATOM 642 NH2 ARG A 41 -7.220 -6.711 -2.856 1.00 0.00 N ATOM 0 H ARG A 41 -3.893 -10.602 -2.184 1.00 0.00 H new ATOM 0 HA ARG A 41 -5.274 -9.502 -4.503 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -2.338 -9.989 -3.865 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -2.921 -9.206 -5.320 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -3.619 -8.147 -2.569 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -2.120 -7.712 -3.367 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -3.502 -5.986 -4.076 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -3.676 -7.111 -5.408 1.00 0.00 H new ATOM 0 HE ARG A 41 -5.920 -7.351 -4.877 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -4.149 -6.144 -2.073 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -5.609 -5.913 -1.105 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -7.791 -7.051 -3.630 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -7.663 -6.424 -1.983 1.00 0.00 H new ATOM 656 N THR A 42 -4.205 -11.202 -6.312 1.00 0.00 N ATOM 657 CA THR A 42 -4.139 -12.319 -7.247 1.00 0.00 C ATOM 658 C THR A 42 -3.063 -12.090 -8.302 1.00 0.00 C ATOM 659 O THR A 42 -2.716 -10.950 -8.612 1.00 0.00 O ATOM 660 CB THR A 42 -5.491 -12.543 -7.950 1.00 0.00 C ATOM 661 OG1 THR A 42 -5.826 -11.401 -8.746 1.00 0.00 O ATOM 662 CG2 THR A 42 -6.594 -12.801 -6.934 1.00 0.00 C ATOM 0 H THR A 42 -4.079 -10.285 -6.741 1.00 0.00 H new ATOM 0 HA THR A 42 -3.889 -13.205 -6.664 1.00 0.00 H new ATOM 0 HB THR A 42 -5.399 -13.418 -8.593 1.00 0.00 H new ATOM 0 HG1 THR A 42 -6.039 -10.645 -8.160 1.00 0.00 H new ATOM 0 HG21 THR A 42 -7.539 -12.956 -7.454 1.00 0.00 H new ATOM 0 HG22 THR A 42 -6.351 -13.689 -6.351 1.00 0.00 H new ATOM 0 HG23 THR A 42 -6.683 -11.943 -6.268 1.00 0.00 H new ATOM 670 N VAL A 43 -2.537 -13.181 -8.850 1.00 0.00 N ATOM 671 CA VAL A 43 -1.500 -13.099 -9.872 1.00 0.00 C ATOM 672 C VAL A 43 -1.714 -11.890 -10.776 1.00 0.00 C ATOM 673 O VAL A 43 -0.772 -11.160 -11.090 1.00 0.00 O ATOM 674 CB VAL A 43 -1.462 -14.372 -10.737 1.00 0.00 C ATOM 675 CG1 VAL A 43 -0.465 -14.216 -11.875 1.00 0.00 C ATOM 676 CG2 VAL A 43 -1.125 -15.585 -9.884 1.00 0.00 C ATOM 0 H VAL A 43 -2.812 -14.132 -8.603 1.00 0.00 H new ATOM 0 HA VAL A 43 -0.549 -12.995 -9.350 1.00 0.00 H new ATOM 0 HB VAL A 43 -2.450 -14.525 -11.171 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -0.452 -15.126 -12.475 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -0.756 -13.373 -12.501 1.00 0.00 H new ATOM 0 HG13 VAL A 43 0.529 -14.038 -11.466 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -1.102 -16.476 -10.511 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -0.149 -15.443 -9.419 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -1.882 -15.706 -9.109 1.00 0.00 H new ATOM 686 N LEU A 44 -2.959 -11.682 -11.193 1.00 0.00 N ATOM 687 CA LEU A 44 -3.298 -10.561 -12.061 1.00 0.00 C ATOM 688 C LEU A 44 -3.044 -9.231 -11.358 1.00 0.00 C ATOM 689 O LEU A 44 -2.163 -8.468 -11.753 1.00 0.00 O ATOM 690 CB LEU A 44 -4.762 -10.650 -12.495 1.00 0.00 C ATOM 691 CG LEU A 44 -5.204 -11.986 -13.094 1.00 0.00 C ATOM 692 CD1 LEU A 44 -6.708 -11.999 -13.317 1.00 0.00 C ATOM 693 CD2 LEU A 44 -4.467 -12.255 -14.398 1.00 0.00 C ATOM 0 H LEU A 44 -3.750 -12.276 -10.943 1.00 0.00 H new ATOM 0 HA LEU A 44 -2.660 -10.612 -12.944 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -5.390 -10.437 -11.630 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -4.951 -9.866 -13.228 1.00 0.00 H new ATOM 0 HG LEU A 44 -4.955 -12.779 -12.389 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -7.004 -12.957 -13.744 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -7.218 -11.852 -12.365 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -6.981 -11.197 -14.002 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.794 -13.210 -14.810 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.685 -11.459 -15.110 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -3.394 -12.290 -14.209 1.00 0.00 H new ATOM 705 N GLN A 45 -3.821 -8.963 -10.313 1.00 0.00 N ATOM 706 CA GLN A 45 -3.679 -7.726 -9.554 1.00 0.00 C ATOM 707 C GLN A 45 -2.210 -7.417 -9.286 1.00 0.00 C ATOM 708 O GLN A 45 -1.747 -6.300 -9.517 1.00 0.00 O ATOM 709 CB GLN A 45 -4.441 -7.824 -8.232 1.00 0.00 C ATOM 710 CG GLN A 45 -5.907 -7.435 -8.343 1.00 0.00 C ATOM 711 CD GLN A 45 -6.777 -8.141 -7.322 1.00 0.00 C ATOM 712 OE1 GLN A 45 -6.435 -9.219 -6.837 1.00 0.00 O ATOM 713 NE2 GLN A 45 -7.911 -7.534 -6.991 1.00 0.00 N ATOM 0 H GLN A 45 -4.554 -9.585 -9.973 1.00 0.00 H new ATOM 0 HA GLN A 45 -4.099 -6.915 -10.148 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -4.372 -8.845 -7.858 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -3.958 -7.182 -7.496 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -6.004 -6.357 -8.214 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -6.266 -7.669 -9.345 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -8.155 -6.641 -7.418 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -8.538 -7.961 -6.309 1.00 0.00 H new ATOM 722 N VAL A 46 -1.481 -8.415 -8.797 1.00 0.00 N ATOM 723 CA VAL A 46 -0.063 -8.250 -8.498 1.00 0.00 C ATOM 724 C VAL A 46 0.733 -7.944 -9.761 1.00 0.00 C ATOM 725 O VAL A 46 1.459 -6.952 -9.826 1.00 0.00 O ATOM 726 CB VAL A 46 0.520 -9.510 -7.830 1.00 0.00 C ATOM 727 CG1 VAL A 46 2.000 -9.322 -7.535 1.00 0.00 C ATOM 728 CG2 VAL A 46 -0.248 -9.842 -6.559 1.00 0.00 C ATOM 0 H VAL A 46 -1.848 -9.346 -8.599 1.00 0.00 H new ATOM 0 HA VAL A 46 0.019 -7.410 -7.808 1.00 0.00 H new ATOM 0 HB VAL A 46 0.416 -10.348 -8.520 1.00 0.00 H new ATOM 0 HG11 VAL A 46 2.394 -10.222 -7.063 1.00 0.00 H new ATOM 0 HG12 VAL A 46 2.536 -9.136 -8.466 1.00 0.00 H new ATOM 0 HG13 VAL A 46 2.132 -8.473 -6.864 1.00 0.00 H new ATOM 0 HG21 VAL A 46 0.177 -10.735 -6.100 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -0.177 -9.007 -5.862 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -1.295 -10.023 -6.803 1.00 0.00 H new ATOM 738 N LYS A 47 0.592 -8.802 -10.766 1.00 0.00 N ATOM 739 CA LYS A 47 1.296 -8.624 -12.030 1.00 0.00 C ATOM 740 C LYS A 47 1.325 -7.153 -12.434 1.00 0.00 C ATOM 741 O LYS A 47 2.395 -6.564 -12.591 1.00 0.00 O ATOM 742 CB LYS A 47 0.629 -9.452 -13.130 1.00 0.00 C ATOM 743 CG LYS A 47 1.189 -10.858 -13.258 1.00 0.00 C ATOM 744 CD LYS A 47 0.322 -11.725 -14.155 1.00 0.00 C ATOM 745 CE LYS A 47 0.579 -11.436 -15.627 1.00 0.00 C ATOM 746 NZ LYS A 47 -0.239 -10.294 -16.119 1.00 0.00 N ATOM 0 H LYS A 47 -0.004 -9.629 -10.729 1.00 0.00 H new ATOM 0 HA LYS A 47 2.322 -8.967 -11.897 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -0.441 -9.513 -12.929 1.00 0.00 H new ATOM 0 HB3 LYS A 47 0.745 -8.936 -14.083 1.00 0.00 H new ATOM 0 HG2 LYS A 47 2.200 -10.812 -13.662 1.00 0.00 H new ATOM 0 HG3 LYS A 47 1.261 -11.313 -12.270 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.521 -12.777 -13.949 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -0.729 -11.549 -13.927 1.00 0.00 H new ATOM 0 HE2 LYS A 47 1.636 -11.216 -15.775 1.00 0.00 H new ATOM 0 HE3 LYS A 47 0.353 -12.325 -16.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -0.686 -10.551 -17.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -0.976 -10.068 -15.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 0.372 -9.464 -16.258 1.00 0.00 H new ATOM 760 N SER A 48 0.145 -6.565 -12.598 1.00 0.00 N ATOM 761 CA SER A 48 0.036 -5.164 -12.985 1.00 0.00 C ATOM 762 C SER A 48 0.675 -4.259 -11.936 1.00 0.00 C ATOM 763 O SER A 48 1.683 -3.602 -12.198 1.00 0.00 O ATOM 764 CB SER A 48 -1.432 -4.779 -13.181 1.00 0.00 C ATOM 765 OG SER A 48 -1.587 -3.372 -13.236 1.00 0.00 O ATOM 0 H SER A 48 -0.750 -7.037 -12.469 1.00 0.00 H new ATOM 0 HA SER A 48 0.568 -5.031 -13.927 1.00 0.00 H new ATOM 0 HB2 SER A 48 -1.809 -5.226 -14.101 1.00 0.00 H new ATOM 0 HB3 SER A 48 -2.029 -5.182 -12.363 1.00 0.00 H new ATOM 0 HG SER A 48 -2.533 -3.152 -13.363 1.00 0.00 H new ATOM 771 N TYR A 49 0.082 -4.231 -10.748 1.00 0.00 N ATOM 772 CA TYR A 49 0.591 -3.406 -9.659 1.00 0.00 C ATOM 773 C TYR A 49 2.114 -3.330 -9.699 1.00 0.00 C ATOM 774 O TYR A 49 2.696 -2.249 -9.616 1.00 0.00 O ATOM 775 CB TYR A 49 0.132 -3.963 -8.311 1.00 0.00 C ATOM 776 CG TYR A 49 0.998 -3.531 -7.150 1.00 0.00 C ATOM 777 CD1 TYR A 49 2.218 -4.148 -6.900 1.00 0.00 C ATOM 778 CD2 TYR A 49 0.598 -2.505 -6.303 1.00 0.00 C ATOM 779 CE1 TYR A 49 3.012 -3.757 -5.840 1.00 0.00 C ATOM 780 CE2 TYR A 49 1.387 -2.106 -5.241 1.00 0.00 C ATOM 781 CZ TYR A 49 2.593 -2.735 -5.014 1.00 0.00 C ATOM 782 OH TYR A 49 3.382 -2.342 -3.957 1.00 0.00 O ATOM 0 H TYR A 49 -0.752 -4.770 -10.514 1.00 0.00 H new ATOM 0 HA TYR A 49 0.192 -2.399 -9.783 1.00 0.00 H new ATOM 0 HB2 TYR A 49 -0.894 -3.644 -8.126 1.00 0.00 H new ATOM 0 HB3 TYR A 49 0.123 -5.052 -8.361 1.00 0.00 H new ATOM 0 HD1 TYR A 49 2.551 -4.947 -7.546 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -0.346 -2.011 -6.478 1.00 0.00 H new ATOM 0 HE1 TYR A 49 3.956 -4.249 -5.659 1.00 0.00 H new ATOM 0 HE2 TYR A 49 1.061 -1.306 -4.593 1.00 0.00 H new ATOM 0 HH TYR A 49 4.249 -2.796 -4.009 1.00 0.00 H new ATOM 792 N ALA A 50 2.754 -4.488 -9.826 1.00 0.00 N ATOM 793 CA ALA A 50 4.209 -4.555 -9.880 1.00 0.00 C ATOM 794 C ALA A 50 4.786 -3.366 -10.641 1.00 0.00 C ATOM 795 O ALA A 50 5.641 -2.644 -10.129 1.00 0.00 O ATOM 796 CB ALA A 50 4.655 -5.861 -10.521 1.00 0.00 C ATOM 0 H ALA A 50 2.287 -5.393 -9.893 1.00 0.00 H new ATOM 0 HA ALA A 50 4.587 -4.517 -8.858 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.744 -5.897 -10.554 1.00 0.00 H new ATOM 0 HB2 ALA A 50 4.282 -6.700 -9.934 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.259 -5.923 -11.535 1.00 0.00 H new ATOM 802 N ARG A 51 4.313 -3.169 -11.867 1.00 0.00 N ATOM 803 CA ARG A 51 4.783 -2.068 -12.700 1.00 0.00 C ATOM 804 C ARG A 51 4.245 -0.734 -12.192 1.00 0.00 C ATOM 805 O ARG A 51 4.866 0.311 -12.388 1.00 0.00 O ATOM 806 CB ARG A 51 4.356 -2.282 -14.154 1.00 0.00 C ATOM 807 CG ARG A 51 2.849 -2.280 -14.352 1.00 0.00 C ATOM 808 CD ARG A 51 2.470 -1.767 -15.733 1.00 0.00 C ATOM 809 NE ARG A 51 2.408 -2.843 -16.719 1.00 0.00 N ATOM 810 CZ ARG A 51 1.819 -2.722 -17.903 1.00 0.00 C ATOM 811 NH1 ARG A 51 1.246 -1.577 -18.248 1.00 0.00 N ATOM 812 NH2 ARG A 51 1.804 -3.746 -18.746 1.00 0.00 N ATOM 0 H ARG A 51 3.605 -3.757 -12.306 1.00 0.00 H new ATOM 0 HA ARG A 51 5.871 -2.045 -12.648 1.00 0.00 H new ATOM 0 HB2 ARG A 51 4.796 -1.500 -14.772 1.00 0.00 H new ATOM 0 HB3 ARG A 51 4.759 -3.231 -14.506 1.00 0.00 H new ATOM 0 HG2 ARG A 51 2.462 -3.290 -14.219 1.00 0.00 H new ATOM 0 HG3 ARG A 51 2.381 -1.657 -13.590 1.00 0.00 H new ATOM 0 HD2 ARG A 51 1.503 -1.267 -15.681 1.00 0.00 H new ATOM 0 HD3 ARG A 51 3.197 -1.022 -16.055 1.00 0.00 H new ATOM 0 HE ARG A 51 2.841 -3.736 -16.485 1.00 0.00 H new ATOM 0 HH11 ARG A 51 1.257 -0.787 -17.603 1.00 0.00 H new ATOM 0 HH12 ARG A 51 0.794 -1.487 -19.158 1.00 0.00 H new ATOM 0 HH21 ARG A 51 2.245 -4.628 -18.485 1.00 0.00 H new ATOM 0 HH22 ARG A 51 1.351 -3.652 -19.655 1.00 0.00 H new ATOM 826 N GLN A 52 3.088 -0.778 -11.539 1.00 0.00 N ATOM 827 CA GLN A 52 2.467 0.428 -11.004 1.00 0.00 C ATOM 828 C GLN A 52 3.285 0.995 -9.848 1.00 0.00 C ATOM 829 O GLN A 52 3.373 2.210 -9.674 1.00 0.00 O ATOM 830 CB GLN A 52 1.041 0.129 -10.538 1.00 0.00 C ATOM 831 CG GLN A 52 0.103 1.320 -10.649 1.00 0.00 C ATOM 832 CD GLN A 52 -1.002 1.291 -9.611 1.00 0.00 C ATOM 833 OE1 GLN A 52 -0.754 1.040 -8.431 1.00 0.00 O ATOM 834 NE2 GLN A 52 -2.230 1.550 -10.045 1.00 0.00 N ATOM 0 H GLN A 52 2.562 -1.635 -11.368 1.00 0.00 H new ATOM 0 HA GLN A 52 2.433 1.172 -11.800 1.00 0.00 H new ATOM 0 HB2 GLN A 52 0.640 -0.695 -11.128 1.00 0.00 H new ATOM 0 HB3 GLN A 52 1.069 -0.206 -9.501 1.00 0.00 H new ATOM 0 HG2 GLN A 52 0.676 2.241 -10.539 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -0.340 1.338 -11.645 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -2.390 1.753 -11.032 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -3.013 1.546 -9.392 1.00 0.00 H new ATOM 843 N TYR A 53 3.880 0.106 -9.060 1.00 0.00 N ATOM 844 CA TYR A 53 4.688 0.517 -7.918 1.00 0.00 C ATOM 845 C TYR A 53 5.862 1.383 -8.365 1.00 0.00 C ATOM 846 O TYR A 53 6.167 2.404 -7.747 1.00 0.00 O ATOM 847 CB TYR A 53 5.203 -0.709 -7.163 1.00 0.00 C ATOM 848 CG TYR A 53 6.131 -0.370 -6.018 1.00 0.00 C ATOM 849 CD1 TYR A 53 5.764 0.561 -5.054 1.00 0.00 C ATOM 850 CD2 TYR A 53 7.374 -0.979 -5.901 1.00 0.00 C ATOM 851 CE1 TYR A 53 6.609 0.875 -4.007 1.00 0.00 C ATOM 852 CE2 TYR A 53 8.224 -0.673 -4.857 1.00 0.00 C ATOM 853 CZ TYR A 53 7.837 0.255 -3.912 1.00 0.00 C ATOM 854 OH TYR A 53 8.682 0.564 -2.871 1.00 0.00 O ATOM 0 H TYR A 53 3.818 -0.904 -9.191 1.00 0.00 H new ATOM 0 HA TYR A 53 4.057 1.107 -7.253 1.00 0.00 H new ATOM 0 HB2 TYR A 53 4.353 -1.271 -6.776 1.00 0.00 H new ATOM 0 HB3 TYR A 53 5.725 -1.362 -7.862 1.00 0.00 H new ATOM 0 HD1 TYR A 53 4.802 1.047 -5.124 1.00 0.00 H new ATOM 0 HD2 TYR A 53 7.681 -1.705 -6.640 1.00 0.00 H new ATOM 0 HE1 TYR A 53 6.309 1.602 -3.267 1.00 0.00 H new ATOM 0 HE2 TYR A 53 9.186 -1.157 -4.780 1.00 0.00 H new ATOM 0 HH TYR A 53 9.505 0.039 -2.951 1.00 0.00 H new ATOM 864 N PHE A 54 6.517 0.968 -9.444 1.00 0.00 N ATOM 865 CA PHE A 54 7.659 1.704 -9.976 1.00 0.00 C ATOM 866 C PHE A 54 7.216 3.037 -10.572 1.00 0.00 C ATOM 867 O PHE A 54 7.940 4.031 -10.506 1.00 0.00 O ATOM 868 CB PHE A 54 8.380 0.872 -11.038 1.00 0.00 C ATOM 869 CG PHE A 54 8.997 -0.386 -10.497 1.00 0.00 C ATOM 870 CD1 PHE A 54 10.210 -0.347 -9.829 1.00 0.00 C ATOM 871 CD2 PHE A 54 8.363 -1.608 -10.657 1.00 0.00 C ATOM 872 CE1 PHE A 54 10.780 -1.503 -9.329 1.00 0.00 C ATOM 873 CE2 PHE A 54 8.928 -2.767 -10.159 1.00 0.00 C ATOM 874 CZ PHE A 54 10.139 -2.714 -9.495 1.00 0.00 C ATOM 0 H PHE A 54 6.277 0.126 -9.967 1.00 0.00 H new ATOM 0 HA PHE A 54 8.346 1.904 -9.154 1.00 0.00 H new ATOM 0 HB2 PHE A 54 7.673 0.611 -11.825 1.00 0.00 H new ATOM 0 HB3 PHE A 54 9.159 1.480 -11.498 1.00 0.00 H new ATOM 0 HD1 PHE A 54 10.716 0.598 -9.697 1.00 0.00 H new ATOM 0 HD2 PHE A 54 7.417 -1.655 -11.176 1.00 0.00 H new ATOM 0 HE1 PHE A 54 11.726 -1.459 -8.809 1.00 0.00 H new ATOM 0 HE2 PHE A 54 8.424 -3.713 -10.289 1.00 0.00 H new ATOM 0 HZ PHE A 54 10.583 -3.619 -9.107 1.00 0.00 H new