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= -1.25! C(o=-0.29!,f=-13!) USER MOD Set 1.2: P 57 TYR OH : rot -17:sc= 0.968 USER MOD Single : A 19 MET CE :methyl 178:sc= -3.84! (180deg=-3.88!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0261 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot -100:sc= 1.21 USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.03) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -11.4! C(o=-11!,f=-16!) USER MOD Single : A 35 GLN : amide:sc= -0.171 X(o=-0.17,f=-0.015) USER MOD Single : A 36 THR OG1 : rot 73:sc= -0.493! USER MOD Single : A 37 THR OG1 : rot -149:sc= -0.0616 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -0.234 X(o=-0.23,f=-0.046) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : P 58 THR OG1 : rot 180:sc= -0.843 USER MOD ----------------------------------------------------------------- ATOM 123 N LEU A 13 5.193 2.823 -5.389 1.00 0.00 N ATOM 124 CA LEU A 13 5.029 1.587 -4.560 1.00 0.00 C ATOM 125 C LEU A 13 6.308 0.736 -4.613 1.00 0.00 C ATOM 126 O LEU A 13 7.057 0.808 -5.568 1.00 0.00 O ATOM 127 CB LEU A 13 3.848 0.819 -5.174 1.00 0.00 C ATOM 128 CG LEU A 13 2.575 1.058 -4.351 1.00 0.00 C ATOM 129 CD1 LEU A 13 2.733 0.446 -2.959 1.00 0.00 C ATOM 130 CD2 LEU A 13 2.316 2.561 -4.221 1.00 0.00 C ATOM 0 HA LEU A 13 4.846 1.829 -3.513 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.690 1.142 -6.203 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.075 -0.247 -5.205 1.00 0.00 H new ATOM 0 HG LEU A 13 1.732 0.588 -4.858 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.826 0.619 -2.380 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.906 -0.626 -3.050 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.580 0.908 -2.452 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.411 2.725 -3.636 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.162 3.034 -3.722 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.191 2.996 -5.213 1.00 0.00 H new ATOM 142 N PRO A 14 6.522 -0.047 -3.583 1.00 0.00 N ATOM 143 CA PRO A 14 7.719 -0.911 -3.530 1.00 0.00 C ATOM 144 C PRO A 14 7.478 -2.218 -4.298 1.00 0.00 C ATOM 145 O PRO A 14 6.398 -2.468 -4.795 1.00 0.00 O ATOM 146 CB PRO A 14 7.911 -1.155 -2.038 1.00 0.00 C ATOM 147 CG PRO A 14 6.561 -0.952 -1.410 1.00 0.00 C ATOM 148 CD PRO A 14 5.687 -0.203 -2.388 1.00 0.00 C ATOM 0 HA PRO A 14 8.599 -0.465 -3.993 1.00 0.00 H new ATOM 0 HB2 PRO A 14 8.281 -2.163 -1.852 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.644 -0.464 -1.620 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.112 -1.913 -1.159 1.00 0.00 H new ATOM 0 HG3 PRO A 14 6.656 -0.391 -0.480 1.00 0.00 H new ATOM 0 HD2 PRO A 14 4.775 -0.757 -2.611 1.00 0.00 H new ATOM 0 HD3 PRO A 14 5.382 0.764 -1.988 1.00 0.00 H new ATOM 156 N ALA A 15 8.485 -3.044 -4.416 1.00 0.00 N ATOM 157 CA ALA A 15 8.325 -4.325 -5.170 1.00 0.00 C ATOM 158 C ALA A 15 7.362 -5.271 -4.447 1.00 0.00 C ATOM 159 O ALA A 15 7.254 -5.261 -3.236 1.00 0.00 O ATOM 160 CB ALA A 15 9.729 -4.929 -5.219 1.00 0.00 C ATOM 0 H ALA A 15 9.413 -2.887 -4.023 1.00 0.00 H new ATOM 0 HA ALA A 15 7.908 -4.161 -6.164 1.00 0.00 H new ATOM 0 HB1 ALA A 15 9.699 -5.876 -5.758 1.00 0.00 H new ATOM 0 HB2 ALA A 15 10.403 -4.242 -5.730 1.00 0.00 H new ATOM 0 HB3 ALA A 15 10.087 -5.101 -4.204 1.00 0.00 H new ATOM 166 N GLY A 16 6.658 -6.092 -5.186 1.00 0.00 N ATOM 167 CA GLY A 16 5.702 -7.039 -4.558 1.00 0.00 C ATOM 168 C GLY A 16 4.722 -6.258 -3.694 1.00 0.00 C ATOM 169 O GLY A 16 4.332 -6.692 -2.630 1.00 0.00 O ATOM 0 H GLY A 16 6.709 -6.143 -6.203 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.165 -7.596 -5.326 1.00 0.00 H new ATOM 0 HA3 GLY A 16 6.239 -7.769 -3.952 1.00 0.00 H new ATOM 173 N TRP A 17 4.328 -5.102 -4.144 1.00 0.00 N ATOM 174 CA TRP A 17 3.382 -4.286 -3.345 1.00 0.00 C ATOM 175 C TRP A 17 2.423 -3.522 -4.261 1.00 0.00 C ATOM 176 O TRP A 17 2.447 -2.310 -4.337 1.00 0.00 O ATOM 177 CB TRP A 17 4.269 -3.334 -2.565 1.00 0.00 C ATOM 178 CG TRP A 17 4.638 -3.958 -1.256 1.00 0.00 C ATOM 179 CD1 TRP A 17 5.895 -4.260 -0.855 1.00 0.00 C ATOM 180 CD2 TRP A 17 3.758 -4.364 -0.174 1.00 0.00 C ATOM 181 NE1 TRP A 17 5.839 -4.800 0.418 1.00 0.00 N ATOM 182 CE2 TRP A 17 4.539 -4.887 0.879 1.00 0.00 C ATOM 183 CE3 TRP A 17 2.368 -4.317 -0.011 1.00 0.00 C ATOM 184 CZ2 TRP A 17 3.955 -5.348 2.061 1.00 0.00 C ATOM 185 CZ3 TRP A 17 1.772 -4.778 1.170 1.00 0.00 C ATOM 186 CH2 TRP A 17 2.564 -5.292 2.206 1.00 0.00 C ATOM 0 H TRP A 17 4.621 -4.689 -5.030 1.00 0.00 H new ATOM 0 HA TRP A 17 2.756 -4.892 -2.690 1.00 0.00 H new ATOM 0 HB2 TRP A 17 5.168 -3.105 -3.138 1.00 0.00 H new ATOM 0 HB3 TRP A 17 3.750 -2.391 -2.397 1.00 0.00 H new ATOM 0 HD1 TRP A 17 6.794 -4.105 -1.433 1.00 0.00 H new ATOM 0 HE1 TRP A 17 6.657 -5.097 0.951 1.00 0.00 H new ATOM 0 HE3 TRP A 17 1.750 -3.922 -0.803 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 4.571 -5.744 2.855 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 0.699 -4.737 1.283 1.00 0.00 H new ATOM 0 HH2 TRP A 17 2.101 -5.645 3.116 1.00 0.00 H new ATOM 197 N GLU A 18 1.566 -4.231 -4.938 1.00 0.00 N ATOM 198 CA GLU A 18 0.579 -3.565 -5.838 1.00 0.00 C ATOM 199 C GLU A 18 -0.553 -2.997 -5.007 1.00 0.00 C ATOM 200 O GLU A 18 -0.439 -2.837 -3.810 1.00 0.00 O ATOM 201 CB GLU A 18 0.051 -4.674 -6.747 1.00 0.00 C ATOM 202 CG GLU A 18 -0.157 -4.119 -8.158 1.00 0.00 C ATOM 203 CD GLU A 18 0.482 -5.064 -9.177 1.00 0.00 C ATOM 204 OE1 GLU A 18 -0.042 -6.152 -9.357 1.00 0.00 O ATOM 205 OE2 GLU A 18 1.484 -4.685 -9.760 1.00 0.00 O ATOM 0 H GLU A 18 1.504 -5.249 -4.908 1.00 0.00 H new ATOM 0 HA GLU A 18 1.021 -2.748 -6.408 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.755 -5.505 -6.772 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.889 -5.064 -6.355 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.222 -4.011 -8.364 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.286 -3.126 -8.239 1.00 0.00 H new ATOM 212 N MET A 19 -1.644 -2.699 -5.631 1.00 0.00 N ATOM 213 CA MET A 19 -2.800 -2.154 -4.872 1.00 0.00 C ATOM 214 C MET A 19 -4.054 -2.115 -5.729 1.00 0.00 C ATOM 215 O MET A 19 -4.001 -2.170 -6.942 1.00 0.00 O ATOM 216 CB MET A 19 -2.375 -0.760 -4.431 1.00 0.00 C ATOM 217 CG MET A 19 -2.261 0.185 -5.633 1.00 0.00 C ATOM 218 SD MET A 19 -0.654 -0.039 -6.433 1.00 0.00 S ATOM 219 CE MET A 19 -0.029 1.633 -6.137 1.00 0.00 C ATOM 0 H MET A 19 -1.792 -2.807 -6.634 1.00 0.00 H new ATOM 0 HA MET A 19 -3.052 -2.780 -4.016 1.00 0.00 H new ATOM 0 HB2 MET A 19 -3.099 -0.363 -3.719 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.417 -0.814 -3.914 1.00 0.00 H new ATOM 0 HG2 MET A 19 -3.063 -0.016 -6.343 1.00 0.00 H new ATOM 0 HG3 MET A 19 -2.375 1.219 -5.307 1.00 0.00 H new ATOM 0 HE1 MET A 19 0.987 1.716 -6.524 1.00 0.00 H new ATOM 0 HE2 MET A 19 -0.670 2.356 -6.642 1.00 0.00 H new ATOM 0 HE3 MET A 19 -0.027 1.836 -5.066 1.00 0.00 H new ATOM 229 N ALA A 20 -5.187 -2.042 -5.098 1.00 0.00 N ATOM 230 CA ALA A 20 -6.455 -2.022 -5.862 1.00 0.00 C ATOM 231 C ALA A 20 -7.625 -1.685 -4.932 1.00 0.00 C ATOM 232 O ALA A 20 -7.559 -1.890 -3.736 1.00 0.00 O ATOM 233 CB ALA A 20 -6.573 -3.445 -6.400 1.00 0.00 C ATOM 0 H ALA A 20 -5.288 -1.995 -4.084 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.471 -1.274 -6.655 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.487 -3.538 -6.986 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.713 -3.668 -7.032 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.603 -4.148 -5.567 1.00 0.00 H new ATOM 239 N LYS A 21 -8.691 -1.162 -5.471 1.00 0.00 N ATOM 240 CA LYS A 21 -9.860 -0.810 -4.614 1.00 0.00 C ATOM 241 C LYS A 21 -10.852 -1.974 -4.579 1.00 0.00 C ATOM 242 O LYS A 21 -11.175 -2.555 -5.596 1.00 0.00 O ATOM 243 CB LYS A 21 -10.489 0.416 -5.279 1.00 0.00 C ATOM 244 CG LYS A 21 -10.964 0.049 -6.687 1.00 0.00 C ATOM 245 CD LYS A 21 -12.494 0.053 -6.724 1.00 0.00 C ATOM 246 CE LYS A 21 -12.968 0.288 -8.160 1.00 0.00 C ATOM 247 NZ LYS A 21 -14.413 0.629 -8.033 1.00 0.00 N ATOM 0 H LYS A 21 -8.804 -0.963 -6.465 1.00 0.00 H new ATOM 0 HA LYS A 21 -9.572 -0.606 -3.583 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.328 0.775 -4.683 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -9.763 1.228 -5.329 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -10.570 0.760 -7.413 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -10.585 -0.934 -6.966 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -12.880 -0.896 -6.353 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -12.882 0.833 -6.069 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -12.411 1.097 -8.633 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -12.824 -0.601 -8.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -14.812 0.805 -8.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -14.918 -0.162 -7.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -14.518 1.483 -7.448 1.00 0.00 H new ATOM 261 N THR A 22 -11.337 -2.323 -3.419 1.00 0.00 N ATOM 262 CA THR A 22 -12.303 -3.454 -3.333 1.00 0.00 C ATOM 263 C THR A 22 -13.717 -2.978 -3.665 1.00 0.00 C ATOM 264 O THR A 22 -14.522 -2.727 -2.791 1.00 0.00 O ATOM 265 CB THR A 22 -12.243 -3.934 -1.891 1.00 0.00 C ATOM 266 OG1 THR A 22 -12.059 -2.820 -1.027 1.00 0.00 O ATOM 267 CG2 THR A 22 -11.084 -4.917 -1.720 1.00 0.00 C ATOM 0 H THR A 22 -11.107 -1.876 -2.531 1.00 0.00 H new ATOM 0 HA THR A 22 -12.054 -4.246 -4.039 1.00 0.00 H new ATOM 0 HB THR A 22 -13.177 -4.437 -1.639 1.00 0.00 H new ATOM 0 HG1 THR A 22 -12.022 -3.129 -0.098 1.00 0.00 H new ATOM 0 HG21 THR A 22 -11.046 -5.258 -0.685 1.00 0.00 H new ATOM 0 HG22 THR A 22 -11.233 -5.773 -2.379 1.00 0.00 H new ATOM 0 HG23 THR A 22 -10.147 -4.422 -1.974 1.00 0.00 H new ATOM 275 N SER A 23 -14.021 -2.867 -4.926 1.00 0.00 N ATOM 276 CA SER A 23 -15.384 -2.420 -5.357 1.00 0.00 C ATOM 277 C SER A 23 -15.873 -1.228 -4.522 1.00 0.00 C ATOM 278 O SER A 23 -16.960 -1.246 -3.982 1.00 0.00 O ATOM 279 CB SER A 23 -16.284 -3.634 -5.126 1.00 0.00 C ATOM 280 OG SER A 23 -16.255 -4.470 -6.274 1.00 0.00 O ATOM 0 H SER A 23 -13.377 -3.069 -5.691 1.00 0.00 H new ATOM 0 HA SER A 23 -15.387 -2.086 -6.395 1.00 0.00 H new ATOM 0 HB2 SER A 23 -15.947 -4.189 -4.250 1.00 0.00 H new ATOM 0 HB3 SER A 23 -17.305 -3.310 -4.924 1.00 0.00 H new ATOM 0 HG SER A 23 -16.830 -5.249 -6.126 1.00 0.00 H new ATOM 286 N SER A 24 -15.083 -0.191 -4.413 1.00 0.00 N ATOM 287 CA SER A 24 -15.520 0.993 -3.612 1.00 0.00 C ATOM 288 C SER A 24 -14.481 2.114 -3.696 1.00 0.00 C ATOM 289 O SER A 24 -14.809 3.262 -3.923 1.00 0.00 O ATOM 290 CB SER A 24 -15.636 0.481 -2.175 1.00 0.00 C ATOM 291 OG SER A 24 -14.515 -0.337 -1.872 1.00 0.00 O ATOM 0 H SER A 24 -14.160 -0.112 -4.841 1.00 0.00 H new ATOM 0 HA SER A 24 -16.460 1.407 -3.978 1.00 0.00 H new ATOM 0 HB2 SER A 24 -15.685 1.320 -1.481 1.00 0.00 H new ATOM 0 HB3 SER A 24 -16.558 -0.087 -2.053 1.00 0.00 H new ATOM 0 HG SER A 24 -14.767 -1.281 -1.954 1.00 0.00 H new ATOM 297 N GLY A 25 -13.231 1.791 -3.511 1.00 0.00 N ATOM 298 CA GLY A 25 -12.170 2.839 -3.574 1.00 0.00 C ATOM 299 C GLY A 25 -11.046 2.495 -2.598 1.00 0.00 C ATOM 300 O GLY A 25 -9.960 3.029 -2.689 1.00 0.00 O ATOM 0 H GLY A 25 -12.897 0.847 -3.319 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -11.775 2.910 -4.588 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -12.593 3.813 -3.328 1.00 0.00 H new ATOM 304 N GLN A 26 -11.294 1.613 -1.663 1.00 0.00 N ATOM 305 CA GLN A 26 -10.230 1.242 -0.688 1.00 0.00 C ATOM 306 C GLN A 26 -9.046 0.618 -1.427 1.00 0.00 C ATOM 307 O GLN A 26 -8.921 -0.588 -1.514 1.00 0.00 O ATOM 308 CB GLN A 26 -10.881 0.222 0.244 1.00 0.00 C ATOM 309 CG GLN A 26 -12.122 0.841 0.891 1.00 0.00 C ATOM 310 CD GLN A 26 -12.549 -0.008 2.091 1.00 0.00 C ATOM 311 OE1 GLN A 26 -11.815 -0.139 3.049 1.00 0.00 O ATOM 312 NE2 GLN A 26 -13.715 -0.595 2.078 1.00 0.00 N ATOM 0 H GLN A 26 -12.186 1.136 -1.535 1.00 0.00 H new ATOM 0 HA GLN A 26 -9.849 2.103 -0.139 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -11.157 -0.673 -0.314 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -10.173 -0.088 1.013 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -11.908 1.861 1.211 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -12.933 0.898 0.165 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -14.332 -0.485 1.273 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -14.009 -1.163 2.872 1.00 0.00 H new ATOM 321 N ARG A 27 -8.183 1.432 -1.967 1.00 0.00 N ATOM 322 CA ARG A 27 -7.005 0.901 -2.711 1.00 0.00 C ATOM 323 C ARG A 27 -6.089 0.121 -1.772 1.00 0.00 C ATOM 324 O ARG A 27 -5.045 0.601 -1.376 1.00 0.00 O ATOM 325 CB ARG A 27 -6.273 2.132 -3.257 1.00 0.00 C ATOM 326 CG ARG A 27 -6.023 3.131 -2.124 1.00 0.00 C ATOM 327 CD ARG A 27 -4.558 3.567 -2.142 1.00 0.00 C ATOM 328 NE ARG A 27 -4.603 5.054 -2.271 1.00 0.00 N ATOM 329 CZ ARG A 27 -5.054 5.802 -1.291 1.00 0.00 C ATOM 330 NH1 ARG A 27 -5.477 5.266 -0.171 1.00 0.00 N ATOM 331 NH2 ARG A 27 -5.081 7.099 -1.433 1.00 0.00 N ATOM 0 H ARG A 27 -8.243 2.449 -1.925 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.307 0.220 -3.507 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -5.326 1.834 -3.707 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.866 2.600 -4.043 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -6.673 3.998 -2.240 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.266 2.676 -1.164 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -4.044 3.265 -1.229 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -4.021 3.114 -2.975 1.00 0.00 H new ATOM 0 HE ARG A 27 -4.279 5.494 -3.132 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -5.459 4.253 -0.051 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -5.824 5.862 0.580 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.753 7.524 -2.300 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -5.430 7.688 -0.677 1.00 0.00 H new ATOM 345 N TYR A 28 -6.455 -1.081 -1.418 1.00 0.00 N ATOM 346 CA TYR A 28 -5.575 -1.870 -0.514 1.00 0.00 C ATOM 347 C TYR A 28 -4.336 -2.298 -1.284 1.00 0.00 C ATOM 348 O TYR A 28 -4.420 -2.796 -2.388 1.00 0.00 O ATOM 349 CB TYR A 28 -6.393 -3.079 -0.057 1.00 0.00 C ATOM 350 CG TYR A 28 -6.747 -3.975 -1.223 1.00 0.00 C ATOM 351 CD1 TYR A 28 -5.897 -5.025 -1.595 1.00 0.00 C ATOM 352 CD2 TYR A 28 -7.954 -3.786 -1.900 1.00 0.00 C ATOM 353 CE1 TYR A 28 -6.260 -5.879 -2.642 1.00 0.00 C ATOM 354 CE2 TYR A 28 -8.312 -4.635 -2.951 1.00 0.00 C ATOM 355 CZ TYR A 28 -7.467 -5.684 -3.321 1.00 0.00 C ATOM 356 OH TYR A 28 -7.824 -6.527 -4.353 1.00 0.00 O ATOM 0 H TYR A 28 -7.314 -1.545 -1.712 1.00 0.00 H new ATOM 0 HA TYR A 28 -5.245 -1.295 0.351 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -5.826 -3.646 0.681 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -7.305 -2.739 0.434 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -4.963 -5.175 -1.074 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -8.613 -2.981 -1.610 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -5.607 -6.691 -2.927 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -9.242 -4.480 -3.477 1.00 0.00 H new ATOM 0 HH TYR A 28 -8.692 -6.252 -4.715 1.00 0.00 H new ATOM 366 N PHE A 29 -3.184 -2.080 -0.721 1.00 0.00 N ATOM 367 CA PHE A 29 -1.935 -2.446 -1.434 1.00 0.00 C ATOM 368 C PHE A 29 -1.689 -3.951 -1.365 1.00 0.00 C ATOM 369 O PHE A 29 -1.482 -4.524 -0.314 1.00 0.00 O ATOM 370 CB PHE A 29 -0.836 -1.653 -0.729 1.00 0.00 C ATOM 371 CG PHE A 29 -1.088 -0.182 -0.967 1.00 0.00 C ATOM 372 CD1 PHE A 29 -0.554 0.443 -2.097 1.00 0.00 C ATOM 373 CD2 PHE A 29 -1.877 0.549 -0.072 1.00 0.00 C ATOM 374 CE1 PHE A 29 -0.803 1.798 -2.333 1.00 0.00 C ATOM 375 CE2 PHE A 29 -2.131 1.905 -0.310 1.00 0.00 C ATOM 376 CZ PHE A 29 -1.592 2.530 -1.441 1.00 0.00 C ATOM 0 H PHE A 29 -3.054 -1.664 0.201 1.00 0.00 H new ATOM 0 HA PHE A 29 -1.977 -2.209 -2.497 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -0.836 -1.871 0.339 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.144 -1.938 -1.113 1.00 0.00 H new ATOM 0 HD1 PHE A 29 0.052 -0.122 -2.789 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -2.290 0.067 0.802 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.386 2.280 -3.205 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -2.743 2.469 0.379 1.00 0.00 H new ATOM 0 HZ PHE A 29 -1.786 3.577 -1.624 1.00 0.00 H new ATOM 386 N LYS A 30 -1.717 -4.586 -2.499 1.00 0.00 N ATOM 387 CA LYS A 30 -1.493 -6.047 -2.565 1.00 0.00 C ATOM 388 C LYS A 30 -0.017 -6.354 -2.393 1.00 0.00 C ATOM 389 O LYS A 30 0.838 -5.720 -2.979 1.00 0.00 O ATOM 390 CB LYS A 30 -1.956 -6.432 -3.963 1.00 0.00 C ATOM 391 CG LYS A 30 -3.467 -6.314 -4.036 1.00 0.00 C ATOM 392 CD LYS A 30 -4.061 -7.636 -4.530 1.00 0.00 C ATOM 393 CE LYS A 30 -5.051 -7.358 -5.663 1.00 0.00 C ATOM 394 NZ LYS A 30 -4.273 -7.582 -6.914 1.00 0.00 N ATOM 0 H LYS A 30 -1.890 -4.141 -3.401 1.00 0.00 H new ATOM 0 HA LYS A 30 -2.024 -6.593 -1.785 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.492 -5.782 -4.705 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.647 -7.451 -4.194 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -3.871 -6.066 -3.054 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.747 -5.504 -4.709 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.267 -8.296 -4.880 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -4.564 -8.150 -3.711 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -5.912 -8.024 -5.608 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.433 -6.339 -5.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.884 -7.411 -7.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.464 -6.929 -6.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -3.927 -8.563 -6.937 1.00 0.00 H new ATOM 408 N ASN A 31 0.285 -7.323 -1.595 1.00 0.00 N ATOM 409 CA ASN A 31 1.706 -7.682 -1.375 1.00 0.00 C ATOM 410 C ASN A 31 2.031 -8.997 -2.071 1.00 0.00 C ATOM 411 O ASN A 31 1.614 -10.053 -1.631 1.00 0.00 O ATOM 412 CB ASN A 31 1.841 -7.850 0.136 1.00 0.00 C ATOM 413 CG ASN A 31 3.314 -7.742 0.530 1.00 0.00 C ATOM 414 OD1 ASN A 31 4.129 -7.280 -0.243 1.00 0.00 O ATOM 415 ND2 ASN A 31 3.694 -8.154 1.709 1.00 0.00 N ATOM 0 H ASN A 31 -0.391 -7.888 -1.081 1.00 0.00 H new ATOM 0 HA ASN A 31 2.384 -6.927 -1.772 1.00 0.00 H new ATOM 0 HB2 ASN A 31 1.259 -7.086 0.651 1.00 0.00 H new ATOM 0 HB3 ASN A 31 1.441 -8.817 0.443 1.00 0.00 H new ATOM 0 HD21 ASN A 31 4.675 -8.088 1.981 1.00 0.00 H new ATOM 0 HD22 ASN A 31 3.010 -8.542 2.359 1.00 0.00 H new ATOM 422 N HIS A 32 2.793 -8.960 -3.132 1.00 0.00 N ATOM 423 CA HIS A 32 3.150 -10.238 -3.797 1.00 0.00 C ATOM 424 C HIS A 32 4.371 -10.840 -3.089 1.00 0.00 C ATOM 425 O HIS A 32 4.869 -11.883 -3.464 1.00 0.00 O ATOM 426 CB HIS A 32 3.452 -9.879 -5.252 1.00 0.00 C ATOM 427 CG HIS A 32 2.250 -9.189 -5.845 1.00 0.00 C ATOM 428 ND1 HIS A 32 1.165 -9.895 -6.341 1.00 0.00 N ATOM 429 CD2 HIS A 32 1.935 -7.861 -6.005 1.00 0.00 C ATOM 430 CE1 HIS A 32 0.257 -8.999 -6.768 1.00 0.00 C ATOM 431 NE2 HIS A 32 0.677 -7.745 -6.588 1.00 0.00 N ATOM 0 H HIS A 32 3.175 -8.115 -3.557 1.00 0.00 H new ATOM 0 HA HIS A 32 2.354 -10.982 -3.752 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.325 -9.228 -5.306 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.689 -10.778 -5.821 1.00 0.00 H new ATOM 0 HD1 HIS A 32 1.072 -10.910 -6.376 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.568 -7.033 -5.721 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -0.696 -9.262 -7.203 1.00 0.00 H new ATOM 439 N ILE A 33 4.838 -10.197 -2.039 1.00 0.00 N ATOM 440 CA ILE A 33 5.994 -10.737 -1.279 1.00 0.00 C ATOM 441 C ILE A 33 5.524 -11.950 -0.498 1.00 0.00 C ATOM 442 O ILE A 33 6.115 -13.009 -0.542 1.00 0.00 O ATOM 443 CB ILE A 33 6.397 -9.610 -0.320 1.00 0.00 C ATOM 444 CG1 ILE A 33 6.676 -8.326 -1.108 1.00 0.00 C ATOM 445 CG2 ILE A 33 7.659 -10.020 0.442 1.00 0.00 C ATOM 446 CD1 ILE A 33 7.682 -8.629 -2.219 1.00 0.00 C ATOM 0 H ILE A 33 4.460 -9.319 -1.682 1.00 0.00 H new ATOM 0 HA ILE A 33 6.827 -11.039 -1.913 1.00 0.00 H new ATOM 0 HB ILE A 33 5.583 -9.430 0.382 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.751 -7.938 -1.534 1.00 0.00 H new ATOM 0 HG13 ILE A 33 7.069 -7.556 -0.445 1.00 0.00 H new ATOM 0 HG21 ILE A 33 7.948 -9.221 1.124 1.00 0.00 H new ATOM 0 HG22 ILE A 33 7.462 -10.929 1.010 1.00 0.00 H new ATOM 0 HG23 ILE A 33 8.468 -10.203 -0.265 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.885 -7.719 -2.784 1.00 0.00 H new ATOM 0 HD12 ILE A 33 8.609 -8.998 -1.780 1.00 0.00 H new ATOM 0 HD13 ILE A 33 7.270 -9.386 -2.886 1.00 0.00 H new ATOM 458 N ASP A 34 4.439 -11.798 0.199 1.00 0.00 N ATOM 459 CA ASP A 34 3.892 -12.935 0.970 1.00 0.00 C ATOM 460 C ASP A 34 2.468 -13.251 0.488 1.00 0.00 C ATOM 461 O ASP A 34 1.725 -13.963 1.135 1.00 0.00 O ATOM 462 CB ASP A 34 3.882 -12.468 2.426 1.00 0.00 C ATOM 463 CG ASP A 34 4.261 -13.637 3.339 1.00 0.00 C ATOM 464 OD1 ASP A 34 3.736 -14.718 3.132 1.00 0.00 O ATOM 465 OD2 ASP A 34 5.068 -13.430 4.229 1.00 0.00 O ATOM 0 H ASP A 34 3.907 -10.931 0.267 1.00 0.00 H new ATOM 0 HA ASP A 34 4.481 -13.844 0.848 1.00 0.00 H new ATOM 0 HB2 ASP A 34 4.584 -11.645 2.560 1.00 0.00 H new ATOM 0 HB3 ASP A 34 2.894 -12.091 2.691 1.00 0.00 H new ATOM 470 N GLN A 35 2.084 -12.725 -0.652 1.00 0.00 N ATOM 471 CA GLN A 35 0.715 -12.985 -1.195 1.00 0.00 C ATOM 472 C GLN A 35 -0.365 -12.509 -0.217 1.00 0.00 C ATOM 473 O GLN A 35 -0.942 -13.293 0.511 1.00 0.00 O ATOM 474 CB GLN A 35 0.636 -14.503 -1.384 1.00 0.00 C ATOM 475 CG GLN A 35 0.508 -14.825 -2.875 1.00 0.00 C ATOM 476 CD GLN A 35 1.422 -16.002 -3.222 1.00 0.00 C ATOM 477 OE1 GLN A 35 2.064 -16.004 -4.253 1.00 0.00 O ATOM 478 NE2 GLN A 35 1.508 -17.011 -2.398 1.00 0.00 N ATOM 0 H GLN A 35 2.667 -12.122 -1.233 1.00 0.00 H new ATOM 0 HA GLN A 35 0.546 -12.447 -2.128 1.00 0.00 H new ATOM 0 HB2 GLN A 35 1.527 -14.978 -0.973 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -0.219 -14.904 -0.840 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.526 -15.070 -3.118 1.00 0.00 H new ATOM 0 HG3 GLN A 35 0.778 -13.953 -3.471 1.00 0.00 H new ATOM 0 HE21 GLN A 35 0.969 -17.010 -1.532 1.00 0.00 H new ATOM 0 HE22 GLN A 35 2.114 -17.801 -2.620 1.00 0.00 H new ATOM 487 N THR A 36 -0.657 -11.234 -0.204 1.00 0.00 N ATOM 488 CA THR A 36 -1.719 -10.723 0.721 1.00 0.00 C ATOM 489 C THR A 36 -2.152 -9.309 0.337 1.00 0.00 C ATOM 490 O THR A 36 -1.666 -8.726 -0.612 1.00 0.00 O ATOM 491 CB THR A 36 -1.108 -10.725 2.128 1.00 0.00 C ATOM 492 OG1 THR A 36 -1.943 -9.975 2.998 1.00 0.00 O ATOM 493 CG2 THR A 36 0.290 -10.101 2.108 1.00 0.00 C ATOM 0 H THR A 36 -0.211 -10.527 -0.789 1.00 0.00 H new ATOM 0 HA THR A 36 -2.608 -11.352 0.669 1.00 0.00 H new ATOM 0 HB THR A 36 -1.028 -11.754 2.477 1.00 0.00 H new ATOM 0 HG1 THR A 36 -2.759 -10.484 3.188 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.707 -10.111 3.115 1.00 0.00 H new ATOM 0 HG22 THR A 36 0.935 -10.674 1.442 1.00 0.00 H new ATOM 0 HG23 THR A 36 0.224 -9.073 1.753 1.00 0.00 H new ATOM 501 N THR A 37 -3.074 -8.763 1.078 1.00 0.00 N ATOM 502 CA THR A 37 -3.572 -7.384 0.782 1.00 0.00 C ATOM 503 C THR A 37 -3.623 -6.556 2.072 1.00 0.00 C ATOM 504 O THR A 37 -4.127 -7.002 3.083 1.00 0.00 O ATOM 505 CB THR A 37 -4.982 -7.589 0.218 1.00 0.00 C ATOM 506 OG1 THR A 37 -5.727 -8.414 1.103 1.00 0.00 O ATOM 507 CG2 THR A 37 -4.889 -8.260 -1.151 1.00 0.00 C ATOM 0 H THR A 37 -3.510 -9.213 1.883 1.00 0.00 H new ATOM 0 HA THR A 37 -2.928 -6.848 0.085 1.00 0.00 H new ATOM 0 HB THR A 37 -5.479 -6.624 0.115 1.00 0.00 H new ATOM 0 HG1 THR A 37 -6.372 -8.945 0.590 1.00 0.00 H new ATOM 0 HG21 THR A 37 -5.891 -8.406 -1.553 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.315 -7.627 -1.828 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.394 -9.226 -1.050 1.00 0.00 H new ATOM 515 N THR A 38 -3.105 -5.356 2.048 1.00 0.00 N ATOM 516 CA THR A 38 -3.131 -4.515 3.282 1.00 0.00 C ATOM 517 C THR A 38 -3.716 -3.129 2.981 1.00 0.00 C ATOM 518 O THR A 38 -3.547 -2.591 1.904 1.00 0.00 O ATOM 519 CB THR A 38 -1.666 -4.406 3.727 1.00 0.00 C ATOM 520 OG1 THR A 38 -1.610 -3.797 5.010 1.00 0.00 O ATOM 521 CG2 THR A 38 -0.869 -3.561 2.727 1.00 0.00 C ATOM 0 H THR A 38 -2.668 -4.924 1.234 1.00 0.00 H new ATOM 0 HA THR A 38 -3.758 -4.952 4.060 1.00 0.00 H new ATOM 0 HB THR A 38 -1.232 -5.405 3.771 1.00 0.00 H new ATOM 0 HG1 THR A 38 -0.676 -3.727 5.298 1.00 0.00 H new ATOM 0 HG21 THR A 38 0.168 -3.492 3.055 1.00 0.00 H new ATOM 0 HG22 THR A 38 -0.908 -4.028 1.743 1.00 0.00 H new ATOM 0 HG23 THR A 38 -1.299 -2.561 2.671 1.00 0.00 H new ATOM 529 N TRP A 39 -4.398 -2.547 3.930 1.00 0.00 N ATOM 530 CA TRP A 39 -4.988 -1.200 3.710 1.00 0.00 C ATOM 531 C TRP A 39 -3.880 -0.147 3.616 1.00 0.00 C ATOM 532 O TRP A 39 -3.738 0.532 2.618 1.00 0.00 O ATOM 533 CB TRP A 39 -5.861 -0.943 4.940 1.00 0.00 C ATOM 534 CG TRP A 39 -7.003 -1.909 4.962 1.00 0.00 C ATOM 535 CD1 TRP A 39 -7.329 -2.702 6.010 1.00 0.00 C ATOM 536 CD2 TRP A 39 -7.974 -2.197 3.914 1.00 0.00 C ATOM 537 NE1 TRP A 39 -8.439 -3.455 5.673 1.00 0.00 N ATOM 538 CE2 TRP A 39 -8.873 -3.181 4.392 1.00 0.00 C ATOM 539 CE3 TRP A 39 -8.161 -1.706 2.610 1.00 0.00 C ATOM 540 CZ2 TRP A 39 -9.919 -3.659 3.603 1.00 0.00 C ATOM 541 CZ3 TRP A 39 -9.213 -2.187 1.814 1.00 0.00 C ATOM 542 CH2 TRP A 39 -10.090 -3.161 2.310 1.00 0.00 C ATOM 0 H TRP A 39 -4.571 -2.950 4.851 1.00 0.00 H new ATOM 0 HA TRP A 39 -5.560 -1.148 2.784 1.00 0.00 H new ATOM 0 HB2 TRP A 39 -5.266 -1.048 5.848 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -6.238 0.080 4.922 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -6.807 -2.740 6.955 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -8.883 -4.130 6.295 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -7.492 -0.954 2.218 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 -10.592 -4.410 3.990 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -9.347 -1.804 0.813 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -10.897 -3.526 1.693 1.00 0.00 H new ATOM 553 N GLN A 40 -3.097 -0.005 4.651 1.00 0.00 N ATOM 554 CA GLN A 40 -1.998 1.005 4.626 1.00 0.00 C ATOM 555 C GLN A 40 -1.133 0.821 3.377 1.00 0.00 C ATOM 556 O GLN A 40 -1.218 -0.179 2.692 1.00 0.00 O ATOM 557 CB GLN A 40 -1.182 0.731 5.889 1.00 0.00 C ATOM 558 CG GLN A 40 -0.714 -0.726 5.887 1.00 0.00 C ATOM 559 CD GLN A 40 0.745 -0.793 6.345 1.00 0.00 C ATOM 560 OE1 GLN A 40 1.070 -1.509 7.271 1.00 0.00 O ATOM 561 NE2 GLN A 40 1.643 -0.074 5.731 1.00 0.00 N ATOM 0 H GLN A 40 -3.170 -0.545 5.514 1.00 0.00 H new ATOM 0 HA GLN A 40 -2.378 2.026 4.598 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -0.323 1.400 5.932 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -1.785 0.929 6.775 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -1.342 -1.322 6.549 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -0.813 -1.150 4.888 1.00 0.00 H new ATOM 0 HE21 GLN A 40 1.370 0.527 4.953 1.00 0.00 H new ATOM 0 HE22 GLN A 40 2.618 -0.113 6.028 1.00 0.00 H new ATOM 570 N ASP A 41 -0.300 1.781 3.076 1.00 0.00 N ATOM 571 CA ASP A 41 0.570 1.662 1.870 1.00 0.00 C ATOM 572 C ASP A 41 2.004 1.299 2.283 1.00 0.00 C ATOM 573 O ASP A 41 2.516 1.827 3.249 1.00 0.00 O ATOM 574 CB ASP A 41 0.534 3.048 1.224 1.00 0.00 C ATOM 575 CG ASP A 41 1.336 3.027 -0.081 1.00 0.00 C ATOM 576 OD1 ASP A 41 2.426 2.481 -0.076 1.00 0.00 O ATOM 577 OD2 ASP A 41 0.845 3.562 -1.061 1.00 0.00 O ATOM 0 H ASP A 41 -0.184 2.641 3.612 1.00 0.00 H new ATOM 0 HA ASP A 41 0.230 0.882 1.189 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -0.497 3.341 1.025 1.00 0.00 H new ATOM 0 HB3 ASP A 41 0.950 3.789 1.906 1.00 0.00 H new ATOM 582 N PRO A 42 2.611 0.408 1.535 1.00 0.00 N ATOM 583 CA PRO A 42 4.001 -0.012 1.842 1.00 0.00 C ATOM 584 C PRO A 42 4.981 1.096 1.454 1.00 0.00 C ATOM 585 O PRO A 42 4.695 1.921 0.610 1.00 0.00 O ATOM 586 CB PRO A 42 4.208 -1.240 0.963 1.00 0.00 C ATOM 587 CG PRO A 42 3.255 -1.063 -0.175 1.00 0.00 C ATOM 588 CD PRO A 42 2.077 -0.286 0.352 1.00 0.00 C ATOM 0 HA PRO A 42 4.164 -0.218 2.900 1.00 0.00 H new ATOM 0 HB2 PRO A 42 5.237 -1.304 0.610 1.00 0.00 H new ATOM 0 HB3 PRO A 42 4.001 -2.159 1.512 1.00 0.00 H new ATOM 0 HG2 PRO A 42 3.732 -0.530 -0.997 1.00 0.00 H new ATOM 0 HG3 PRO A 42 2.936 -2.030 -0.564 1.00 0.00 H new ATOM 0 HD2 PRO A 42 1.700 0.419 -0.389 1.00 0.00 H new ATOM 0 HD3 PRO A 42 1.249 -0.945 0.615 1.00 0.00 H new ATOM 596 N ARG A 43 6.138 1.121 2.058 1.00 0.00 N ATOM 597 CA ARG A 43 7.133 2.178 1.712 1.00 0.00 C ATOM 598 C ARG A 43 6.492 3.565 1.818 1.00 0.00 C ATOM 599 O ARG A 43 6.941 4.515 1.208 1.00 0.00 O ATOM 600 CB ARG A 43 7.532 1.878 0.265 1.00 0.00 C ATOM 601 CG ARG A 43 8.555 2.911 -0.210 1.00 0.00 C ATOM 602 CD ARG A 43 7.893 3.864 -1.206 1.00 0.00 C ATOM 603 NE ARG A 43 8.593 5.168 -1.010 1.00 0.00 N ATOM 604 CZ ARG A 43 8.400 6.169 -1.838 1.00 0.00 C ATOM 605 NH1 ARG A 43 7.585 6.053 -2.859 1.00 0.00 N ATOM 606 NH2 ARG A 43 9.026 7.296 -1.641 1.00 0.00 N ATOM 0 H ARG A 43 6.437 0.458 2.773 1.00 0.00 H new ATOM 0 HA ARG A 43 7.992 2.177 2.383 1.00 0.00 H new ATOM 0 HB2 ARG A 43 7.953 0.875 0.194 1.00 0.00 H new ATOM 0 HB3 ARG A 43 6.652 1.901 -0.378 1.00 0.00 H new ATOM 0 HG2 ARG A 43 8.945 3.470 0.641 1.00 0.00 H new ATOM 0 HG3 ARG A 43 9.403 2.410 -0.678 1.00 0.00 H new ATOM 0 HD2 ARG A 43 8.004 3.506 -2.229 1.00 0.00 H new ATOM 0 HD3 ARG A 43 6.824 3.956 -1.014 1.00 0.00 H new ATOM 0 HE ARG A 43 9.230 5.283 -0.222 1.00 0.00 H new ATOM 0 HH11 ARG A 43 7.090 5.176 -3.019 1.00 0.00 H new ATOM 0 HH12 ARG A 43 7.446 6.840 -3.493 1.00 0.00 H new ATOM 0 HH21 ARG A 43 9.660 7.395 -0.848 1.00 0.00 H new ATOM 0 HH22 ARG A 43 8.881 8.078 -2.280 1.00 0.00 H new ATOM 620 N LYS A 44 5.445 3.689 2.588 1.00 0.00 N ATOM 621 CA LYS A 44 4.776 5.014 2.730 1.00 0.00 C ATOM 622 C LYS A 44 4.261 5.197 4.160 1.00 0.00 C ATOM 623 O LYS A 44 4.810 5.953 4.936 1.00 0.00 O ATOM 624 CB LYS A 44 3.611 4.977 1.742 1.00 0.00 C ATOM 625 CG LYS A 44 3.778 6.096 0.713 1.00 0.00 C ATOM 626 CD LYS A 44 3.426 7.439 1.357 1.00 0.00 C ATOM 627 CE LYS A 44 4.638 8.371 1.286 1.00 0.00 C ATOM 628 NZ LYS A 44 4.072 9.707 0.947 1.00 0.00 N ATOM 0 H LYS A 44 5.024 2.931 3.125 1.00 0.00 H new ATOM 0 HA LYS A 44 5.455 5.843 2.529 1.00 0.00 H new ATOM 0 HB2 LYS A 44 3.576 4.010 1.241 1.00 0.00 H new ATOM 0 HB3 LYS A 44 2.666 5.095 2.273 1.00 0.00 H new ATOM 0 HG2 LYS A 44 4.804 6.115 0.344 1.00 0.00 H new ATOM 0 HG3 LYS A 44 3.134 5.913 -0.147 1.00 0.00 H new ATOM 0 HD2 LYS A 44 2.577 7.889 0.843 1.00 0.00 H new ATOM 0 HD3 LYS A 44 3.128 7.290 2.395 1.00 0.00 H new ATOM 0 HE2 LYS A 44 5.173 8.397 2.235 1.00 0.00 H new ATOM 0 HE3 LYS A 44 5.349 8.039 0.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 4.842 10.403 0.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 3.574 9.652 0.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 3.404 9.999 1.689 1.00 0.00 H new ATOM 642 N ALA A 45 3.209 4.510 4.515 1.00 0.00 N ATOM 643 CA ALA A 45 2.660 4.645 5.894 1.00 0.00 C ATOM 644 C ALA A 45 3.588 3.965 6.904 1.00 0.00 C ATOM 645 O ALA A 45 3.235 2.980 7.521 1.00 0.00 O ATOM 646 CB ALA A 45 1.305 3.938 5.852 1.00 0.00 C ATOM 0 H ALA A 45 2.706 3.861 3.909 1.00 0.00 H new ATOM 0 HA ALA A 45 2.568 5.687 6.200 1.00 0.00 H new ATOM 0 HB1 ALA A 45 0.835 3.994 6.834 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.664 4.423 5.115 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.448 2.893 5.577 1.00 0.00 H new ATOM 772 N PRO P 54 -8.931 -6.949 5.318 1.00 0.00 N ATOM 773 CA PRO P 54 -8.503 -6.768 3.908 1.00 0.00 C ATOM 774 C PRO P 54 -9.133 -7.840 3.005 1.00 0.00 C ATOM 775 O PRO P 54 -9.737 -8.776 3.489 1.00 0.00 O ATOM 776 CB PRO P 54 -6.986 -6.928 3.968 1.00 0.00 C ATOM 777 CG PRO P 54 -6.738 -7.752 5.190 1.00 0.00 C ATOM 778 CD PRO P 54 -7.822 -7.400 6.173 1.00 0.00 C ATOM 0 HA PRO P 54 -8.810 -5.809 3.491 1.00 0.00 H new ATOM 0 HB2 PRO P 54 -6.604 -7.421 3.074 1.00 0.00 H new ATOM 0 HB3 PRO P 54 -6.488 -5.961 4.035 1.00 0.00 H new ATOM 0 HG2 PRO P 54 -6.761 -8.815 4.952 1.00 0.00 H new ATOM 0 HG3 PRO P 54 -5.753 -7.540 5.607 1.00 0.00 H new ATOM 0 HD2 PRO P 54 -8.107 -8.259 6.780 1.00 0.00 H new ATOM 0 HD3 PRO P 54 -7.501 -6.617 6.860 1.00 0.00 H new ATOM 786 N PRO P 55 -8.972 -7.662 1.715 1.00 0.00 N ATOM 787 CA PRO P 55 -9.539 -8.627 0.737 1.00 0.00 C ATOM 788 C PRO P 55 -8.776 -9.960 0.787 1.00 0.00 C ATOM 789 O PRO P 55 -7.806 -10.090 1.507 1.00 0.00 O ATOM 790 CB PRO P 55 -9.346 -7.929 -0.608 1.00 0.00 C ATOM 791 CG PRO P 55 -8.209 -6.985 -0.395 1.00 0.00 C ATOM 792 CD PRO P 55 -8.259 -6.562 1.049 1.00 0.00 C ATOM 0 HA PRO P 55 -10.582 -8.875 0.934 1.00 0.00 H new ATOM 0 HB2 PRO P 55 -9.120 -8.647 -1.396 1.00 0.00 H new ATOM 0 HB3 PRO P 55 -10.249 -7.398 -0.910 1.00 0.00 H new ATOM 0 HG2 PRO P 55 -7.258 -7.467 -0.624 1.00 0.00 H new ATOM 0 HG3 PRO P 55 -8.295 -6.121 -1.054 1.00 0.00 H new ATOM 0 HD2 PRO P 55 -7.259 -6.427 1.461 1.00 0.00 H new ATOM 0 HD3 PRO P 55 -8.784 -5.614 1.170 1.00 0.00 H new ATOM 800 N PRO P 56 -9.250 -10.919 0.019 1.00 0.00 N ATOM 801 CA PRO P 56 -8.608 -12.255 -0.012 1.00 0.00 C ATOM 802 C PRO P 56 -7.403 -12.282 -0.966 1.00 0.00 C ATOM 803 O PRO P 56 -6.907 -13.335 -1.312 1.00 0.00 O ATOM 804 CB PRO P 56 -9.715 -13.164 -0.534 1.00 0.00 C ATOM 805 CG PRO P 56 -10.630 -12.277 -1.326 1.00 0.00 C ATOM 806 CD PRO P 56 -10.416 -10.852 -0.871 1.00 0.00 C ATOM 0 HA PRO P 56 -8.220 -12.552 0.962 1.00 0.00 H new ATOM 0 HB2 PRO P 56 -9.307 -13.960 -1.156 1.00 0.00 H new ATOM 0 HB3 PRO P 56 -10.248 -13.643 0.287 1.00 0.00 H new ATOM 0 HG2 PRO P 56 -10.422 -12.371 -2.392 1.00 0.00 H new ATOM 0 HG3 PRO P 56 -11.669 -12.572 -1.177 1.00 0.00 H new ATOM 0 HD2 PRO P 56 -10.232 -10.189 -1.717 1.00 0.00 H new ATOM 0 HD3 PRO P 56 -11.292 -10.467 -0.349 1.00 0.00 H new ATOM 814 N TYR P 57 -6.928 -11.141 -1.395 1.00 0.00 N ATOM 815 CA TYR P 57 -5.758 -11.114 -2.324 1.00 0.00 C ATOM 816 C TYR P 57 -6.046 -11.941 -3.579 1.00 0.00 C ATOM 817 O TYR P 57 -7.009 -12.680 -3.644 1.00 0.00 O ATOM 818 CB TYR P 57 -4.597 -11.726 -1.536 1.00 0.00 C ATOM 819 CG TYR P 57 -3.337 -11.655 -2.366 1.00 0.00 C ATOM 820 CD1 TYR P 57 -2.677 -10.432 -2.541 1.00 0.00 C ATOM 821 CD2 TYR P 57 -2.830 -12.814 -2.963 1.00 0.00 C ATOM 822 CE1 TYR P 57 -1.512 -10.368 -3.312 1.00 0.00 C ATOM 823 CE2 TYR P 57 -1.664 -12.751 -3.733 1.00 0.00 C ATOM 824 CZ TYR P 57 -1.006 -11.529 -3.908 1.00 0.00 C ATOM 825 OH TYR P 57 0.145 -11.471 -4.666 1.00 0.00 O ATOM 0 H TYR P 57 -7.300 -10.226 -1.142 1.00 0.00 H new ATOM 0 HA TYR P 57 -5.533 -10.101 -2.658 1.00 0.00 H new ATOM 0 HB2 TYR P 57 -4.458 -11.191 -0.597 1.00 0.00 H new ATOM 0 HB3 TYR P 57 -4.821 -12.762 -1.282 1.00 0.00 H new ATOM 0 HD1 TYR P 57 -3.068 -9.537 -2.080 1.00 0.00 H new ATOM 0 HD2 TYR P 57 -3.339 -13.757 -2.829 1.00 0.00 H new ATOM 0 HE1 TYR P 57 -1.004 -9.425 -3.447 1.00 0.00 H new ATOM 0 HE2 TYR P 57 -1.272 -13.646 -4.193 1.00 0.00 H new ATOM 0 HH TYR P 57 0.327 -10.540 -4.913 1.00 0.00 H new ATOM 835 N THR P 58 -5.216 -11.818 -4.580 1.00 0.00 N ATOM 836 CA THR P 58 -5.435 -12.593 -5.836 1.00 0.00 C ATOM 837 C THR P 58 -4.115 -12.730 -6.602 1.00 0.00 C ATOM 838 O THR P 58 -3.050 -12.769 -6.018 1.00 0.00 O ATOM 839 CB THR P 58 -6.446 -11.774 -6.648 1.00 0.00 C ATOM 840 OG1 THR P 58 -7.283 -11.034 -5.768 1.00 0.00 O ATOM 841 CG2 THR P 58 -7.303 -12.717 -7.492 1.00 0.00 C ATOM 0 H THR P 58 -4.395 -11.213 -4.582 1.00 0.00 H new ATOM 0 HA THR P 58 -5.800 -13.601 -5.640 1.00 0.00 H new ATOM 0 HB THR P 58 -5.910 -11.084 -7.300 1.00 0.00 H new ATOM 0 HG1 THR P 58 -7.926 -10.511 -6.291 1.00 0.00 H new ATOM 0 HG21 THR P 58 -8.022 -12.136 -8.070 1.00 0.00 H new ATOM 0 HG22 THR P 58 -6.663 -13.281 -8.171 1.00 0.00 H new ATOM 0 HG23 THR P 58 -7.836 -13.407 -6.838 1.00 0.00 H new