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= -2.1! C(o=-2.7!,f=-13!) USER MOD Set 1.2: P 57 TYR OH : rot 126:sc= -0.569 USER MOD Single : A 19 MET CE :methyl 175:sc= -7.9! (180deg=-8.16!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0161 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) 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= -11.2! C(o=-11!,f=-15!) USER MOD Single : A 35 GLN : amide:sc= 0 K(o=0,f=-0.85!) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.0643 USER MOD Single : A 37 THR OG1 : rot -109:sc= -2.17 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -0.268 X(o=-0.27,f=-0.038) 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 4.978 2.210 -6.099 1.00 0.00 N ATOM 124 CA LEU A 13 4.798 1.033 -5.199 1.00 0.00 C ATOM 125 C LEU A 13 6.132 0.292 -5.040 1.00 0.00 C ATOM 126 O LEU A 13 6.910 0.229 -5.971 1.00 0.00 O ATOM 127 CB LEU A 13 3.785 0.138 -5.919 1.00 0.00 C ATOM 128 CG LEU A 13 2.362 0.559 -5.551 1.00 0.00 C ATOM 129 CD1 LEU A 13 1.362 -0.238 -6.391 1.00 0.00 C ATOM 130 CD2 LEU A 13 2.114 0.281 -4.069 1.00 0.00 C ATOM 0 HA LEU A 13 4.460 1.319 -4.203 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.927 0.209 -6.997 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.948 -0.904 -5.644 1.00 0.00 H new ATOM 0 HG LEU A 13 2.237 1.624 -5.747 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.347 0.061 -6.129 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.537 -0.041 -7.449 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.488 -1.303 -6.194 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.099 0.581 -3.807 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.239 -0.784 -3.873 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.826 0.847 -3.468 1.00 0.00 H new ATOM 142 N PRO A 14 6.359 -0.255 -3.871 1.00 0.00 N ATOM 143 CA PRO A 14 7.615 -0.998 -3.627 1.00 0.00 C ATOM 144 C PRO A 14 7.540 -2.400 -4.248 1.00 0.00 C ATOM 145 O PRO A 14 6.529 -2.795 -4.792 1.00 0.00 O ATOM 146 CB PRO A 14 7.713 -1.054 -2.108 1.00 0.00 C ATOM 147 CG PRO A 14 6.308 -0.910 -1.605 1.00 0.00 C ATOM 148 CD PRO A 14 5.489 -0.238 -2.683 1.00 0.00 C ATOM 0 HA PRO A 14 8.490 -0.528 -4.076 1.00 0.00 H new ATOM 0 HB2 PRO A 14 8.152 -1.996 -1.778 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.349 -0.255 -1.727 1.00 0.00 H new ATOM 0 HG2 PRO A 14 5.889 -1.886 -1.362 1.00 0.00 H new ATOM 0 HG3 PRO A 14 6.290 -0.319 -0.690 1.00 0.00 H new ATOM 0 HD2 PRO A 14 4.557 -0.773 -2.866 1.00 0.00 H new ATOM 0 HD3 PRO A 14 5.221 0.780 -2.401 1.00 0.00 H new ATOM 156 N ALA A 15 8.612 -3.145 -4.189 1.00 0.00 N ATOM 157 CA ALA A 15 8.617 -4.513 -4.796 1.00 0.00 C ATOM 158 C ALA A 15 7.573 -5.418 -4.131 1.00 0.00 C ATOM 159 O ALA A 15 7.388 -5.393 -2.931 1.00 0.00 O ATOM 160 CB ALA A 15 10.026 -5.049 -4.541 1.00 0.00 C ATOM 0 H ALA A 15 9.488 -2.866 -3.746 1.00 0.00 H new ATOM 0 HA ALA A 15 8.367 -4.485 -5.857 1.00 0.00 H new ATOM 0 HB1 ALA A 15 10.114 -6.053 -4.957 1.00 0.00 H new ATOM 0 HB2 ALA A 15 10.756 -4.394 -5.016 1.00 0.00 H new ATOM 0 HB3 ALA A 15 10.214 -5.083 -3.468 1.00 0.00 H new ATOM 166 N GLY A 16 6.895 -6.222 -4.910 1.00 0.00 N ATOM 167 CA GLY A 16 5.870 -7.134 -4.344 1.00 0.00 C ATOM 168 C GLY A 16 4.862 -6.324 -3.542 1.00 0.00 C ATOM 169 O GLY A 16 4.437 -6.722 -2.475 1.00 0.00 O ATOM 0 H GLY A 16 7.013 -6.282 -5.921 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.365 -7.674 -5.145 1.00 0.00 H new ATOM 0 HA3 GLY A 16 6.344 -7.880 -3.706 1.00 0.00 H new ATOM 173 N TRP A 17 4.476 -5.188 -4.042 1.00 0.00 N ATOM 174 CA TRP A 17 3.502 -4.355 -3.299 1.00 0.00 C ATOM 175 C TRP A 17 2.580 -3.604 -4.262 1.00 0.00 C ATOM 176 O TRP A 17 2.685 -2.405 -4.431 1.00 0.00 O ATOM 177 CB TRP A 17 4.359 -3.380 -2.506 1.00 0.00 C ATOM 178 CG TRP A 17 4.702 -3.981 -1.182 1.00 0.00 C ATOM 179 CD1 TRP A 17 5.952 -4.239 -0.740 1.00 0.00 C ATOM 180 CD2 TRP A 17 3.800 -4.396 -0.125 1.00 0.00 C ATOM 181 NE1 TRP A 17 5.872 -4.777 0.534 1.00 0.00 N ATOM 182 CE2 TRP A 17 4.561 -4.893 0.955 1.00 0.00 C ATOM 183 CE3 TRP A 17 2.405 -4.382 -0.006 1.00 0.00 C ATOM 184 CZ2 TRP A 17 3.952 -5.360 2.122 1.00 0.00 C ATOM 185 CZ3 TRP A 17 1.785 -4.849 1.160 1.00 0.00 C ATOM 186 CH2 TRP A 17 2.556 -5.337 2.225 1.00 0.00 C ATOM 0 H TRP A 17 4.793 -4.802 -4.931 1.00 0.00 H new ATOM 0 HA TRP A 17 2.853 -4.953 -2.659 1.00 0.00 H new ATOM 0 HB2 TRP A 17 5.269 -3.147 -3.058 1.00 0.00 H new ATOM 0 HB3 TRP A 17 3.824 -2.441 -2.364 1.00 0.00 H new ATOM 0 HD1 TRP A 17 6.864 -4.056 -1.289 1.00 0.00 H new ATOM 0 HE1 TRP A 17 6.680 -5.053 1.092 1.00 0.00 H new ATOM 0 HE3 TRP A 17 1.802 -4.008 -0.820 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 4.553 -5.735 2.937 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 0.708 -4.833 1.239 1.00 0.00 H new ATOM 0 HH2 TRP A 17 2.074 -5.694 3.123 1.00 0.00 H new ATOM 197 N GLU A 18 1.665 -4.298 -4.878 1.00 0.00 N ATOM 198 CA GLU A 18 0.718 -3.625 -5.811 1.00 0.00 C ATOM 199 C GLU A 18 -0.432 -3.037 -5.017 1.00 0.00 C ATOM 200 O GLU A 18 -0.362 -2.888 -3.815 1.00 0.00 O ATOM 201 CB GLU A 18 0.207 -4.730 -6.737 1.00 0.00 C ATOM 202 CG GLU A 18 0.059 -4.178 -8.156 1.00 0.00 C ATOM 203 CD GLU A 18 0.585 -5.205 -9.161 1.00 0.00 C ATOM 204 OE1 GLU A 18 0.152 -6.344 -9.096 1.00 0.00 O ATOM 205 OE2 GLU A 18 1.412 -4.835 -9.977 1.00 0.00 O ATOM 0 H GLU A 18 1.531 -5.304 -4.776 1.00 0.00 H new ATOM 0 HA GLU A 18 1.188 -2.816 -6.371 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.900 -5.572 -6.733 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.752 -5.105 -6.379 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.987 -3.954 -8.363 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.611 -3.243 -8.253 1.00 0.00 H new ATOM 212 N MET A 19 -1.490 -2.712 -5.680 1.00 0.00 N ATOM 213 CA MET A 19 -2.664 -2.148 -4.965 1.00 0.00 C ATOM 214 C MET A 19 -3.884 -2.124 -5.870 1.00 0.00 C ATOM 215 O MET A 19 -3.782 -2.059 -7.078 1.00 0.00 O ATOM 216 CB MET A 19 -2.258 -0.745 -4.539 1.00 0.00 C ATOM 217 CG MET A 19 -2.031 0.139 -5.768 1.00 0.00 C ATOM 218 SD MET A 19 -2.102 1.880 -5.279 1.00 0.00 S ATOM 219 CE MET A 19 -0.360 2.268 -5.568 1.00 0.00 C ATOM 0 H MET A 19 -1.600 -2.810 -6.689 1.00 0.00 H new ATOM 0 HA MET A 19 -2.939 -2.753 -4.101 1.00 0.00 H new ATOM 0 HB2 MET A 19 -3.034 -0.310 -3.908 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.348 -0.788 -3.941 1.00 0.00 H new ATOM 0 HG2 MET A 19 -1.063 -0.085 -6.217 1.00 0.00 H new ATOM 0 HG3 MET A 19 -2.788 -0.069 -6.524 1.00 0.00 H new ATOM 0 HE1 MET A 19 -0.194 3.334 -5.411 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.259 1.698 -4.875 1.00 0.00 H new ATOM 0 HE3 MET A 19 -0.094 2.006 -6.592 1.00 0.00 H new ATOM 229 N ALA A 20 -5.039 -2.198 -5.284 1.00 0.00 N ATOM 230 CA ALA A 20 -6.280 -2.205 -6.090 1.00 0.00 C ATOM 231 C ALA A 20 -7.456 -1.736 -5.234 1.00 0.00 C ATOM 232 O ALA A 20 -7.528 -2.015 -4.052 1.00 0.00 O ATOM 233 CB ALA A 20 -6.438 -3.668 -6.495 1.00 0.00 C ATOM 0 H ALA A 20 -5.177 -2.254 -4.275 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.245 -1.540 -6.953 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.337 -3.783 -7.101 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.568 -3.982 -7.072 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.522 -4.286 -5.601 1.00 0.00 H new ATOM 239 N LYS A 21 -8.374 -1.016 -5.814 1.00 0.00 N ATOM 240 CA LYS A 21 -9.538 -0.523 -5.026 1.00 0.00 C ATOM 241 C LYS A 21 -10.638 -1.582 -4.983 1.00 0.00 C ATOM 242 O LYS A 21 -10.972 -2.189 -5.981 1.00 0.00 O ATOM 243 CB LYS A 21 -10.024 0.720 -5.770 1.00 0.00 C ATOM 244 CG LYS A 21 -9.309 1.959 -5.225 1.00 0.00 C ATOM 245 CD LYS A 21 -8.262 2.427 -6.237 1.00 0.00 C ATOM 246 CE LYS A 21 -8.007 3.925 -6.049 1.00 0.00 C ATOM 247 NZ LYS A 21 -6.955 4.260 -7.050 1.00 0.00 N ATOM 0 H LYS A 21 -8.369 -0.748 -6.798 1.00 0.00 H new ATOM 0 HA LYS A 21 -9.269 -0.303 -3.993 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -9.830 0.616 -6.837 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -11.102 0.829 -5.651 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -10.030 2.755 -5.036 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -8.832 1.728 -4.272 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -7.335 1.869 -6.102 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -8.608 2.230 -7.252 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -8.914 4.505 -6.219 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -7.673 4.145 -5.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -6.724 5.272 -6.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.102 3.697 -6.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -7.304 4.045 -8.006 1.00 0.00 H new ATOM 261 N THR A 22 -11.207 -1.805 -3.833 1.00 0.00 N ATOM 262 CA THR A 22 -12.292 -2.819 -3.722 1.00 0.00 C ATOM 263 C THR A 22 -13.558 -2.304 -4.406 1.00 0.00 C ATOM 264 O THR A 22 -13.501 -1.505 -5.319 1.00 0.00 O ATOM 265 CB THR A 22 -12.525 -3.001 -2.219 1.00 0.00 C ATOM 266 OG1 THR A 22 -13.084 -1.812 -1.680 1.00 0.00 O ATOM 267 CG2 THR A 22 -11.198 -3.308 -1.519 1.00 0.00 C ATOM 0 H THR A 22 -10.968 -1.329 -2.963 1.00 0.00 H new ATOM 0 HA THR A 22 -12.028 -3.761 -4.203 1.00 0.00 H new ATOM 0 HB THR A 22 -13.212 -3.832 -2.060 1.00 0.00 H new ATOM 0 HG1 THR A 22 -13.235 -1.928 -0.719 1.00 0.00 H new ATOM 0 HG21 THR A 22 -11.371 -3.436 -0.451 1.00 0.00 H new ATOM 0 HG22 THR A 22 -10.773 -4.224 -1.930 1.00 0.00 H new ATOM 0 HG23 THR A 22 -10.504 -2.483 -1.677 1.00 0.00 H new ATOM 275 N SER A 23 -14.696 -2.758 -3.973 1.00 0.00 N ATOM 276 CA SER A 23 -15.972 -2.304 -4.599 1.00 0.00 C ATOM 277 C SER A 23 -16.326 -0.873 -4.162 1.00 0.00 C ATOM 278 O SER A 23 -17.329 -0.326 -4.577 1.00 0.00 O ATOM 279 CB SER A 23 -17.027 -3.289 -4.097 1.00 0.00 C ATOM 280 OG SER A 23 -17.893 -3.641 -5.167 1.00 0.00 O ATOM 0 H SER A 23 -14.802 -3.426 -3.210 1.00 0.00 H new ATOM 0 HA SER A 23 -15.903 -2.285 -5.687 1.00 0.00 H new ATOM 0 HB2 SER A 23 -16.546 -4.181 -3.696 1.00 0.00 H new ATOM 0 HB3 SER A 23 -17.599 -2.843 -3.284 1.00 0.00 H new ATOM 0 HG SER A 23 -18.569 -4.274 -4.846 1.00 0.00 H new ATOM 286 N SER A 24 -15.524 -0.260 -3.330 1.00 0.00 N ATOM 287 CA SER A 24 -15.843 1.129 -2.883 1.00 0.00 C ATOM 288 C SER A 24 -14.713 2.094 -3.259 1.00 0.00 C ATOM 289 O SER A 24 -14.932 3.271 -3.467 1.00 0.00 O ATOM 290 CB SER A 24 -15.979 1.032 -1.363 1.00 0.00 C ATOM 291 OG SER A 24 -17.212 1.613 -0.961 1.00 0.00 O ATOM 0 H SER A 24 -14.668 -0.658 -2.943 1.00 0.00 H new ATOM 0 HA SER A 24 -16.748 1.511 -3.355 1.00 0.00 H new ATOM 0 HB2 SER A 24 -15.936 -0.011 -1.049 1.00 0.00 H new ATOM 0 HB3 SER A 24 -15.148 1.545 -0.879 1.00 0.00 H new ATOM 0 HG SER A 24 -17.301 1.550 0.013 1.00 0.00 H new ATOM 297 N GLY A 25 -13.505 1.608 -3.343 1.00 0.00 N ATOM 298 CA GLY A 25 -12.361 2.497 -3.702 1.00 0.00 C ATOM 299 C GLY A 25 -11.207 2.290 -2.720 1.00 0.00 C ATOM 300 O GLY A 25 -10.157 2.881 -2.863 1.00 0.00 O ATOM 0 H GLY A 25 -13.259 0.632 -3.178 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -12.028 2.282 -4.717 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -12.681 3.539 -3.685 1.00 0.00 H new ATOM 304 N GLN A 26 -11.383 1.461 -1.724 1.00 0.00 N ATOM 305 CA GLN A 26 -10.280 1.234 -0.752 1.00 0.00 C ATOM 306 C GLN A 26 -9.084 0.611 -1.470 1.00 0.00 C ATOM 307 O GLN A 26 -8.903 -0.589 -1.463 1.00 0.00 O ATOM 308 CB GLN A 26 -10.850 0.263 0.280 1.00 0.00 C ATOM 309 CG GLN A 26 -11.973 0.949 1.060 1.00 0.00 C ATOM 310 CD GLN A 26 -11.793 0.681 2.557 1.00 0.00 C ATOM 311 OE1 GLN A 26 -10.980 1.309 3.204 1.00 0.00 O ATOM 312 NE2 GLN A 26 -12.523 -0.232 3.136 1.00 0.00 N ATOM 0 H GLN A 26 -12.239 0.936 -1.545 1.00 0.00 H new ATOM 0 HA GLN A 26 -9.936 2.158 -0.288 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -11.230 -0.630 -0.216 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -10.064 -0.062 0.962 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -11.961 2.022 0.868 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -12.942 0.576 0.727 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -13.206 -0.759 2.592 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -12.411 -0.418 4.133 1.00 0.00 H new ATOM 321 N ARG A 27 -8.270 1.420 -2.094 1.00 0.00 N ATOM 322 CA ARG A 27 -7.084 0.878 -2.818 1.00 0.00 C ATOM 323 C ARG A 27 -6.186 0.115 -1.850 1.00 0.00 C ATOM 324 O ARG A 27 -5.243 0.653 -1.304 1.00 0.00 O ATOM 325 CB ARG A 27 -6.346 2.098 -3.373 1.00 0.00 C ATOM 326 CG ARG A 27 -6.131 3.123 -2.260 1.00 0.00 C ATOM 327 CD ARG A 27 -4.692 3.629 -2.320 1.00 0.00 C ATOM 328 NE ARG A 27 -4.813 5.117 -2.366 1.00 0.00 N ATOM 329 CZ ARG A 27 -3.852 5.861 -2.867 1.00 0.00 C ATOM 330 NH1 ARG A 27 -2.752 5.324 -3.332 1.00 0.00 N ATOM 331 NH2 ARG A 27 -3.997 7.157 -2.900 1.00 0.00 N ATOM 0 H ARG A 27 -8.375 2.434 -2.134 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.373 0.187 -3.610 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -5.386 1.795 -3.791 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.921 2.544 -4.185 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -6.827 3.954 -2.374 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.331 2.671 -1.288 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -4.122 3.305 -1.449 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -4.174 3.247 -3.200 1.00 0.00 H new ATOM 0 HE ARG A 27 -5.655 5.563 -2.003 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -2.630 4.312 -3.309 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -2.018 5.918 -3.717 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.850 7.584 -2.539 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.257 7.743 -3.287 1.00 0.00 H new ATOM 345 N TYR A 28 -6.468 -1.135 -1.636 1.00 0.00 N ATOM 346 CA TYR A 28 -5.624 -1.930 -0.709 1.00 0.00 C ATOM 347 C TYR A 28 -4.349 -2.347 -1.422 1.00 0.00 C ATOM 348 O TYR A 28 -4.379 -2.853 -2.525 1.00 0.00 O ATOM 349 CB TYR A 28 -6.459 -3.146 -0.307 1.00 0.00 C ATOM 350 CG TYR A 28 -6.832 -3.977 -1.515 1.00 0.00 C ATOM 351 CD1 TYR A 28 -5.956 -4.957 -1.996 1.00 0.00 C ATOM 352 CD2 TYR A 28 -8.077 -3.797 -2.126 1.00 0.00 C ATOM 353 CE1 TYR A 28 -6.329 -5.749 -3.087 1.00 0.00 C ATOM 354 CE2 TYR A 28 -8.449 -4.592 -3.212 1.00 0.00 C ATOM 355 CZ TYR A 28 -7.575 -5.570 -3.693 1.00 0.00 C ATOM 356 OH TYR A 28 -7.941 -6.357 -4.767 1.00 0.00 O ATOM 0 H TYR A 28 -7.245 -1.640 -2.062 1.00 0.00 H new ATOM 0 HA TYR A 28 -5.331 -1.362 0.174 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -5.898 -3.758 0.400 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -7.363 -2.816 0.204 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -4.994 -5.101 -1.526 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -8.753 -3.040 -1.757 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -5.651 -6.502 -3.462 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -9.412 -4.451 -3.680 1.00 0.00 H new ATOM 0 HH TYR A 28 -8.838 -6.103 -5.068 1.00 0.00 H new ATOM 366 N PHE A 29 -3.229 -2.113 -0.813 1.00 0.00 N ATOM 367 CA PHE A 29 -1.947 -2.468 -1.467 1.00 0.00 C ATOM 368 C PHE A 29 -1.697 -3.969 -1.396 1.00 0.00 C ATOM 369 O PHE A 29 -1.502 -4.543 -0.345 1.00 0.00 O ATOM 370 CB PHE A 29 -0.893 -1.667 -0.708 1.00 0.00 C ATOM 371 CG PHE A 29 -1.144 -0.202 -0.977 1.00 0.00 C ATOM 372 CD1 PHE A 29 -2.043 0.516 -0.178 1.00 0.00 C ATOM 373 CD2 PHE A 29 -0.502 0.431 -2.044 1.00 0.00 C ATOM 374 CE1 PHE A 29 -2.295 1.863 -0.450 1.00 0.00 C ATOM 375 CE2 PHE A 29 -0.751 1.778 -2.313 1.00 0.00 C ATOM 376 CZ PHE A 29 -1.649 2.495 -1.516 1.00 0.00 C ATOM 0 H PHE A 29 -3.144 -1.690 0.111 1.00 0.00 H new ATOM 0 HA PHE A 29 -1.936 -2.229 -2.531 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -0.952 -1.875 0.360 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.108 -1.949 -1.033 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -2.541 0.029 0.647 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.189 -0.123 -2.662 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.990 2.416 0.164 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.250 2.266 -3.136 1.00 0.00 H new ATOM 0 HZ PHE A 29 -1.843 3.537 -1.724 1.00 0.00 H new ATOM 386 N LYS A 30 -1.705 -4.598 -2.532 1.00 0.00 N ATOM 387 CA LYS A 30 -1.473 -6.056 -2.602 1.00 0.00 C ATOM 388 C LYS A 30 -0.002 -6.353 -2.359 1.00 0.00 C ATOM 389 O LYS A 30 0.872 -5.656 -2.833 1.00 0.00 O ATOM 390 CB LYS A 30 -1.864 -6.422 -4.024 1.00 0.00 C ATOM 391 CG LYS A 30 -3.367 -6.288 -4.187 1.00 0.00 C ATOM 392 CD LYS A 30 -3.941 -7.606 -4.715 1.00 0.00 C ATOM 393 CE LYS A 30 -4.875 -7.321 -5.892 1.00 0.00 C ATOM 394 NZ LYS A 30 -4.046 -7.565 -7.106 1.00 0.00 N ATOM 0 H LYS A 30 -1.867 -4.150 -3.434 1.00 0.00 H new ATOM 0 HA LYS A 30 -2.038 -6.618 -1.858 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.351 -5.771 -4.732 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.553 -7.443 -4.247 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -3.826 -6.035 -3.231 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.598 -5.476 -4.876 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.133 -8.266 -5.030 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -4.484 -8.122 -3.923 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -5.747 -7.974 -5.871 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.244 -6.296 -5.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.617 -7.390 -7.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.227 -6.925 -7.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -3.715 -8.551 -7.108 1.00 0.00 H new ATOM 408 N ASN A 31 0.276 -7.380 -1.624 1.00 0.00 N ATOM 409 CA ASN A 31 1.693 -7.726 -1.342 1.00 0.00 C ATOM 410 C ASN A 31 2.062 -9.038 -2.024 1.00 0.00 C ATOM 411 O ASN A 31 1.616 -10.095 -1.620 1.00 0.00 O ATOM 412 CB ASN A 31 1.762 -7.890 0.175 1.00 0.00 C ATOM 413 CG ASN A 31 3.215 -7.759 0.636 1.00 0.00 C ATOM 414 OD1 ASN A 31 4.065 -7.323 -0.114 1.00 0.00 O ATOM 415 ND2 ASN A 31 3.538 -8.121 1.848 1.00 0.00 N ATOM 0 H ASN A 31 -0.416 -8.000 -1.203 1.00 0.00 H new ATOM 0 HA ASN A 31 2.382 -6.966 -1.710 1.00 0.00 H new ATOM 0 HB2 ASN A 31 1.145 -7.134 0.662 1.00 0.00 H new ATOM 0 HB3 ASN A 31 1.363 -8.862 0.465 1.00 0.00 H new ATOM 0 HD21 ASN A 31 4.504 -8.038 2.165 1.00 0.00 H new ATOM 0 HD22 ASN A 31 2.824 -8.487 2.478 1.00 0.00 H new ATOM 422 N HIS A 32 2.890 -8.996 -3.034 1.00 0.00 N ATOM 423 CA HIS A 32 3.284 -10.271 -3.686 1.00 0.00 C ATOM 424 C HIS A 32 4.513 -10.842 -2.968 1.00 0.00 C ATOM 425 O HIS A 32 5.012 -11.895 -3.314 1.00 0.00 O ATOM 426 CB HIS A 32 3.590 -9.917 -5.143 1.00 0.00 C ATOM 427 CG HIS A 32 2.386 -9.244 -5.750 1.00 0.00 C ATOM 428 ND1 HIS A 32 1.318 -9.966 -6.261 1.00 0.00 N ATOM 429 CD2 HIS A 32 2.057 -7.919 -5.919 1.00 0.00 C ATOM 430 CE1 HIS A 32 0.406 -9.081 -6.706 1.00 0.00 C ATOM 431 NE2 HIS A 32 0.807 -7.821 -6.523 1.00 0.00 N ATOM 0 H HIS A 32 3.302 -8.150 -3.427 1.00 0.00 H new ATOM 0 HA HIS A 32 2.504 -11.031 -3.638 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.456 -9.257 -5.196 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.840 -10.817 -5.704 1.00 0.00 H new ATOM 0 HD1 HIS A 32 1.238 -10.982 -6.294 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.675 -7.082 -5.627 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -0.536 -9.357 -7.156 1.00 0.00 H new ATOM 439 N ILE A 33 4.984 -10.169 -1.941 1.00 0.00 N ATOM 440 CA ILE A 33 6.146 -10.688 -1.178 1.00 0.00 C ATOM 441 C ILE A 33 5.708 -11.942 -0.445 1.00 0.00 C ATOM 442 O ILE A 33 6.376 -12.957 -0.450 1.00 0.00 O ATOM 443 CB ILE A 33 6.494 -9.579 -0.177 1.00 0.00 C ATOM 444 CG1 ILE A 33 6.826 -8.283 -0.926 1.00 0.00 C ATOM 445 CG2 ILE A 33 7.705 -10.005 0.655 1.00 0.00 C ATOM 446 CD1 ILE A 33 7.893 -8.574 -1.983 1.00 0.00 C ATOM 0 H ILE A 33 4.607 -9.283 -1.605 1.00 0.00 H new ATOM 0 HA ILE A 33 7.001 -10.937 -1.807 1.00 0.00 H new ATOM 0 HB ILE A 33 5.639 -9.408 0.477 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.929 -7.881 -1.398 1.00 0.00 H new ATOM 0 HG13 ILE A 33 7.185 -7.527 -0.228 1.00 0.00 H new ATOM 0 HG21 ILE A 33 7.953 -9.217 1.367 1.00 0.00 H new ATOM 0 HG22 ILE A 33 7.471 -10.922 1.196 1.00 0.00 H new ATOM 0 HG23 ILE A 33 8.556 -10.180 -0.004 1.00 0.00 H new ATOM 0 HD11 ILE A 33 8.134 -7.656 -2.519 1.00 0.00 H new ATOM 0 HD12 ILE A 33 8.791 -8.957 -1.498 1.00 0.00 H new ATOM 0 HD13 ILE A 33 7.516 -9.317 -2.686 1.00 0.00 H new ATOM 458 N ASP A 34 4.564 -11.873 0.167 1.00 0.00 N ATOM 459 CA ASP A 34 4.037 -13.053 0.886 1.00 0.00 C ATOM 460 C ASP A 34 2.577 -13.293 0.476 1.00 0.00 C ATOM 461 O ASP A 34 1.836 -13.981 1.151 1.00 0.00 O ATOM 462 CB ASP A 34 4.135 -12.698 2.370 1.00 0.00 C ATOM 463 CG ASP A 34 4.877 -13.811 3.112 1.00 0.00 C ATOM 464 OD1 ASP A 34 4.223 -14.748 3.542 1.00 0.00 O ATOM 465 OD2 ASP A 34 6.085 -13.708 3.240 1.00 0.00 O ATOM 0 H ASP A 34 3.970 -11.044 0.199 1.00 0.00 H new ATOM 0 HA ASP A 34 4.590 -13.964 0.659 1.00 0.00 H new ATOM 0 HB2 ASP A 34 4.660 -11.751 2.495 1.00 0.00 H new ATOM 0 HB3 ASP A 34 3.138 -12.568 2.791 1.00 0.00 H new ATOM 470 N GLN A 35 2.160 -12.724 -0.631 1.00 0.00 N ATOM 471 CA GLN A 35 0.754 -12.904 -1.101 1.00 0.00 C ATOM 472 C GLN A 35 -0.241 -12.422 -0.037 1.00 0.00 C ATOM 473 O GLN A 35 -0.756 -13.201 0.739 1.00 0.00 O ATOM 474 CB GLN A 35 0.596 -14.409 -1.337 1.00 0.00 C ATOM 475 CG GLN A 35 -0.264 -14.642 -2.581 1.00 0.00 C ATOM 476 CD GLN A 35 -0.179 -16.114 -2.991 1.00 0.00 C ATOM 477 OE1 GLN A 35 0.172 -16.959 -2.193 1.00 0.00 O ATOM 478 NE2 GLN A 35 -0.488 -16.457 -4.211 1.00 0.00 N ATOM 0 H GLN A 35 2.740 -12.139 -1.232 1.00 0.00 H new ATOM 0 HA GLN A 35 0.554 -12.325 -2.003 1.00 0.00 H new ATOM 0 HB2 GLN A 35 1.574 -14.873 -1.466 1.00 0.00 H new ATOM 0 HB3 GLN A 35 0.133 -14.878 -0.469 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -1.299 -14.369 -2.377 1.00 0.00 H new ATOM 0 HG3 GLN A 35 0.078 -14.006 -3.397 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -0.783 -15.747 -4.881 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.435 -17.435 -4.495 1.00 0.00 H new ATOM 487 N THR A 36 -0.519 -11.143 0.001 1.00 0.00 N ATOM 488 CA THR A 36 -1.486 -10.618 1.015 1.00 0.00 C ATOM 489 C THR A 36 -1.884 -9.172 0.689 1.00 0.00 C ATOM 490 O THR A 36 -1.052 -8.343 0.380 1.00 0.00 O ATOM 491 CB THR A 36 -0.746 -10.672 2.358 1.00 0.00 C ATOM 492 OG1 THR A 36 0.657 -10.608 2.140 1.00 0.00 O ATOM 493 CG2 THR A 36 -1.093 -11.973 3.083 1.00 0.00 C ATOM 0 H THR A 36 -0.120 -10.442 -0.623 1.00 0.00 H new ATOM 0 HA THR A 36 -2.404 -11.205 1.031 1.00 0.00 H new ATOM 0 HB THR A 36 -1.052 -9.823 2.969 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.124 -10.641 3.001 1.00 0.00 H new ATOM 0 HG21 THR A 36 -0.566 -12.010 4.037 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.168 -12.015 3.260 1.00 0.00 H new ATOM 0 HG23 THR A 36 -0.792 -12.823 2.470 1.00 0.00 H new ATOM 501 N THR A 37 -3.154 -8.865 0.764 1.00 0.00 N ATOM 502 CA THR A 37 -3.614 -7.473 0.468 1.00 0.00 C ATOM 503 C THR A 37 -3.756 -6.686 1.776 1.00 0.00 C ATOM 504 O THR A 37 -4.265 -7.190 2.759 1.00 0.00 O ATOM 505 CB THR A 37 -4.976 -7.640 -0.216 1.00 0.00 C ATOM 506 OG1 THR A 37 -5.852 -8.364 0.642 1.00 0.00 O ATOM 507 CG2 THR A 37 -4.798 -8.401 -1.532 1.00 0.00 C ATOM 0 H THR A 37 -3.894 -9.519 1.018 1.00 0.00 H new ATOM 0 HA THR A 37 -2.913 -6.925 -0.162 1.00 0.00 H new ATOM 0 HB THR A 37 -5.402 -6.658 -0.423 1.00 0.00 H new ATOM 0 HG1 THR A 37 -6.002 -9.261 0.276 1.00 0.00 H new ATOM 0 HG21 THR A 37 -5.767 -8.519 -2.018 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.129 -7.843 -2.187 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.371 -9.383 -1.329 1.00 0.00 H new ATOM 515 N THR A 38 -3.303 -5.458 1.807 1.00 0.00 N ATOM 516 CA THR A 38 -3.412 -4.662 3.066 1.00 0.00 C ATOM 517 C THR A 38 -3.988 -3.266 2.792 1.00 0.00 C ATOM 518 O THR A 38 -3.824 -2.712 1.721 1.00 0.00 O ATOM 519 CB THR A 38 -1.975 -4.559 3.598 1.00 0.00 C ATOM 520 OG1 THR A 38 -1.999 -4.027 4.915 1.00 0.00 O ATOM 521 CG2 THR A 38 -1.135 -3.645 2.695 1.00 0.00 C ATOM 0 H THR A 38 -2.866 -4.976 1.022 1.00 0.00 H new ATOM 0 HA THR A 38 -4.085 -5.133 3.783 1.00 0.00 H new ATOM 0 HB THR A 38 -1.529 -5.553 3.606 1.00 0.00 H new ATOM 0 HG1 THR A 38 -1.083 -3.962 5.258 1.00 0.00 H new ATOM 0 HG21 THR A 38 -0.119 -3.582 3.085 1.00 0.00 H new ATOM 0 HG22 THR A 38 -1.111 -4.054 1.685 1.00 0.00 H new ATOM 0 HG23 THR A 38 -1.577 -2.649 2.673 1.00 0.00 H new ATOM 529 N TRP A 39 -4.643 -2.690 3.763 1.00 0.00 N ATOM 530 CA TRP A 39 -5.211 -1.329 3.579 1.00 0.00 C ATOM 531 C TRP A 39 -4.090 -0.290 3.649 1.00 0.00 C ATOM 532 O TRP A 39 -3.990 0.592 2.820 1.00 0.00 O ATOM 533 CB TRP A 39 -6.182 -1.139 4.746 1.00 0.00 C ATOM 534 CG TRP A 39 -7.280 -2.152 4.670 1.00 0.00 C ATOM 535 CD1 TRP A 39 -7.602 -3.024 5.654 1.00 0.00 C ATOM 536 CD2 TRP A 39 -8.207 -2.410 3.576 1.00 0.00 C ATOM 537 NE1 TRP A 39 -8.669 -3.796 5.234 1.00 0.00 N ATOM 538 CE2 TRP A 39 -9.076 -3.457 3.961 1.00 0.00 C ATOM 539 CE3 TRP A 39 -8.376 -1.844 2.300 1.00 0.00 C ATOM 540 CZ2 TRP A 39 -10.078 -3.924 3.112 1.00 0.00 C ATOM 541 CZ3 TRP A 39 -9.384 -2.315 1.442 1.00 0.00 C ATOM 542 CH2 TRP A 39 -10.233 -3.353 1.849 1.00 0.00 C ATOM 0 H TRP A 39 -4.809 -3.107 4.679 1.00 0.00 H new ATOM 0 HA TRP A 39 -5.707 -1.213 2.616 1.00 0.00 H new ATOM 0 HB2 TRP A 39 -5.650 -1.238 5.692 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -6.602 -0.133 4.720 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -7.107 -3.104 6.610 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -9.103 -4.528 5.797 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -7.727 -1.043 1.978 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 -10.731 -4.723 3.430 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -9.505 -1.875 0.463 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -11.006 -3.710 1.185 1.00 0.00 H new ATOM 553 N GLN A 40 -3.242 -0.396 4.638 1.00 0.00 N ATOM 554 CA GLN A 40 -2.121 0.578 4.774 1.00 0.00 C ATOM 555 C GLN A 40 -1.282 0.602 3.496 1.00 0.00 C ATOM 556 O GLN A 40 -1.515 -0.152 2.572 1.00 0.00 O ATOM 557 CB GLN A 40 -1.291 0.062 5.949 1.00 0.00 C ATOM 558 CG GLN A 40 -1.624 0.871 7.204 1.00 0.00 C ATOM 559 CD GLN A 40 -2.020 -0.081 8.334 1.00 0.00 C ATOM 560 OE1 GLN A 40 -2.979 0.161 9.040 1.00 0.00 O ATOM 561 NE2 GLN A 40 -1.317 -1.162 8.537 1.00 0.00 N ATOM 0 H GLN A 40 -3.278 -1.117 5.359 1.00 0.00 H new ATOM 0 HA GLN A 40 -2.476 1.595 4.939 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -1.499 -0.994 6.119 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -0.228 0.145 5.721 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -0.763 1.469 7.503 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -2.438 1.565 6.997 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -0.512 -1.366 7.945 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -1.573 -1.803 9.288 1.00 0.00 H new ATOM 570 N ASP A 41 -0.310 1.468 3.436 1.00 0.00 N ATOM 571 CA ASP A 41 0.543 1.548 2.216 1.00 0.00 C ATOM 572 C ASP A 41 1.947 1.000 2.509 1.00 0.00 C ATOM 573 O ASP A 41 2.485 1.226 3.575 1.00 0.00 O ATOM 574 CB ASP A 41 0.608 3.036 1.880 1.00 0.00 C ATOM 575 CG ASP A 41 -0.810 3.581 1.715 1.00 0.00 C ATOM 576 OD1 ASP A 41 -1.552 3.551 2.684 1.00 0.00 O ATOM 577 OD2 ASP A 41 -1.131 4.015 0.624 1.00 0.00 O ATOM 0 H ASP A 41 -0.068 2.124 4.178 1.00 0.00 H new ATOM 0 HA ASP A 41 0.141 0.959 1.392 1.00 0.00 H new ATOM 0 HB2 ASP A 41 1.127 3.576 2.671 1.00 0.00 H new ATOM 0 HB3 ASP A 41 1.177 3.189 0.963 1.00 0.00 H new ATOM 582 N PRO A 42 2.501 0.292 1.552 1.00 0.00 N ATOM 583 CA PRO A 42 3.852 -0.286 1.726 1.00 0.00 C ATOM 584 C PRO A 42 4.940 0.761 1.445 1.00 0.00 C ATOM 585 O PRO A 42 6.114 0.448 1.412 1.00 0.00 O ATOM 586 CB PRO A 42 3.898 -1.398 0.688 1.00 0.00 C ATOM 587 CG PRO A 42 2.918 -1.000 -0.375 1.00 0.00 C ATOM 588 CD PRO A 42 1.929 -0.039 0.239 1.00 0.00 C ATOM 0 HA PRO A 42 4.032 -0.639 2.741 1.00 0.00 H new ATOM 0 HB2 PRO A 42 4.901 -1.507 0.275 1.00 0.00 H new ATOM 0 HB3 PRO A 42 3.629 -2.357 1.130 1.00 0.00 H new ATOM 0 HG2 PRO A 42 3.434 -0.532 -1.213 1.00 0.00 H new ATOM 0 HG3 PRO A 42 2.404 -1.877 -0.767 1.00 0.00 H new ATOM 0 HD2 PRO A 42 1.808 0.852 -0.377 1.00 0.00 H new ATOM 0 HD3 PRO A 42 0.944 -0.494 0.339 1.00 0.00 H new ATOM 596 N ARG A 43 4.568 1.998 1.244 1.00 0.00 N ATOM 597 CA ARG A 43 5.594 3.046 0.967 1.00 0.00 C ATOM 598 C ARG A 43 5.232 4.349 1.686 1.00 0.00 C ATOM 599 O ARG A 43 6.084 5.025 2.230 1.00 0.00 O ATOM 600 CB ARG A 43 5.561 3.242 -0.550 1.00 0.00 C ATOM 601 CG ARG A 43 4.166 3.701 -0.975 1.00 0.00 C ATOM 602 CD ARG A 43 3.992 3.486 -2.479 1.00 0.00 C ATOM 603 NE ARG A 43 3.161 4.639 -2.934 1.00 0.00 N ATOM 604 CZ ARG A 43 1.890 4.724 -2.609 1.00 0.00 C ATOM 605 NH1 ARG A 43 1.314 3.798 -1.884 1.00 0.00 N ATOM 606 NH2 ARG A 43 1.191 5.747 -3.019 1.00 0.00 N ATOM 0 H ARG A 43 3.603 2.327 1.260 1.00 0.00 H new ATOM 0 HA ARG A 43 6.584 2.756 1.319 1.00 0.00 H new ATOM 0 HB2 ARG A 43 6.305 3.981 -0.848 1.00 0.00 H new ATOM 0 HB3 ARG A 43 5.818 2.310 -1.053 1.00 0.00 H new ATOM 0 HG2 ARG A 43 3.406 3.144 -0.427 1.00 0.00 H new ATOM 0 HG3 ARG A 43 4.028 4.754 -0.729 1.00 0.00 H new ATOM 0 HD2 ARG A 43 4.955 3.466 -2.990 1.00 0.00 H new ATOM 0 HD3 ARG A 43 3.500 2.536 -2.689 1.00 0.00 H new ATOM 0 HE ARG A 43 3.585 5.371 -3.505 1.00 0.00 H new ATOM 0 HH11 ARG A 43 1.853 2.994 -1.562 1.00 0.00 H new ATOM 0 HH12 ARG A 43 0.327 3.881 -1.642 1.00 0.00 H new ATOM 0 HH21 ARG A 43 1.632 6.471 -3.586 1.00 0.00 H new ATOM 0 HH22 ARG A 43 0.204 5.822 -2.772 1.00 0.00 H new ATOM 620 N LYS A 44 3.977 4.709 1.695 1.00 0.00 N ATOM 621 CA LYS A 44 3.566 5.968 2.381 1.00 0.00 C ATOM 622 C LYS A 44 3.152 5.676 3.827 1.00 0.00 C ATOM 623 O LYS A 44 3.110 6.559 4.660 1.00 0.00 O ATOM 624 CB LYS A 44 2.372 6.484 1.576 1.00 0.00 C ATOM 625 CG LYS A 44 2.822 6.805 0.149 1.00 0.00 C ATOM 626 CD LYS A 44 2.665 8.305 -0.120 1.00 0.00 C ATOM 627 CE LYS A 44 4.035 8.911 -0.434 1.00 0.00 C ATOM 628 NZ LYS A 44 4.110 10.143 0.402 1.00 0.00 N ATOM 0 H LYS A 44 3.219 4.186 1.257 1.00 0.00 H new ATOM 0 HA LYS A 44 4.376 6.696 2.425 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.580 5.736 1.560 1.00 0.00 H new ATOM 0 HB3 LYS A 44 1.959 7.375 2.048 1.00 0.00 H new ATOM 0 HG2 LYS A 44 3.862 6.508 0.010 1.00 0.00 H new ATOM 0 HG3 LYS A 44 2.230 6.234 -0.566 1.00 0.00 H new ATOM 0 HD2 LYS A 44 1.983 8.467 -0.955 1.00 0.00 H new ATOM 0 HD3 LYS A 44 2.227 8.798 0.748 1.00 0.00 H new ATOM 0 HE2 LYS A 44 4.839 8.218 -0.189 1.00 0.00 H new ATOM 0 HE3 LYS A 44 4.129 9.146 -1.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 5.022 10.616 0.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 3.336 10.787 0.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 4.024 9.887 1.406 1.00 0.00 H new ATOM 642 N ALA A 45 2.844 4.445 4.130 1.00 0.00 N ATOM 643 CA ALA A 45 2.431 4.100 5.520 1.00 0.00 C ATOM 644 C ALA A 45 3.010 2.741 5.923 1.00 0.00 C ATOM 645 O ALA A 45 2.319 1.742 5.944 1.00 0.00 O ATOM 646 CB ALA A 45 0.904 4.041 5.475 1.00 0.00 C ATOM 0 H ALA A 45 2.860 3.663 3.475 1.00 0.00 H new ATOM 0 HA ALA A 45 2.790 4.826 6.250 1.00 0.00 H new ATOM 0 HB1 ALA A 45 0.520 3.791 6.464 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.511 5.010 5.167 1.00 0.00 H new ATOM 0 HB3 ALA A 45 0.590 3.279 4.761 1.00 0.00 H new ATOM 772 N PRO P 54 -9.255 -7.267 4.796 1.00 0.00 N ATOM 773 CA PRO P 54 -8.745 -7.055 3.418 1.00 0.00 C ATOM 774 C PRO P 54 -9.358 -8.073 2.445 1.00 0.00 C ATOM 775 O PRO P 54 -10.042 -8.988 2.859 1.00 0.00 O ATOM 776 CB PRO P 54 -7.238 -7.264 3.555 1.00 0.00 C ATOM 777 CG PRO P 54 -7.085 -8.128 4.765 1.00 0.00 C ATOM 778 CD PRO P 54 -8.198 -7.744 5.702 1.00 0.00 C ATOM 0 HA PRO P 54 -8.999 -6.073 3.018 1.00 0.00 H new ATOM 0 HB2 PRO P 54 -6.823 -7.745 2.669 1.00 0.00 H new ATOM 0 HB3 PRO P 54 -6.716 -6.315 3.677 1.00 0.00 H new ATOM 0 HG2 PRO P 54 -7.147 -9.183 4.499 1.00 0.00 H new ATOM 0 HG3 PRO P 54 -6.113 -7.974 5.233 1.00 0.00 H new ATOM 0 HD2 PRO P 54 -8.532 -8.593 6.298 1.00 0.00 H new ATOM 0 HD3 PRO P 54 -7.886 -6.967 6.400 1.00 0.00 H new ATOM 786 N PRO P 55 -9.096 -7.873 1.175 1.00 0.00 N ATOM 787 CA PRO P 55 -9.637 -8.783 0.135 1.00 0.00 C ATOM 788 C PRO P 55 -8.930 -10.146 0.186 1.00 0.00 C ATOM 789 O PRO P 55 -7.981 -10.319 0.925 1.00 0.00 O ATOM 790 CB PRO P 55 -9.337 -8.051 -1.173 1.00 0.00 C ATOM 791 CG PRO P 55 -8.178 -7.163 -0.864 1.00 0.00 C ATOM 792 CD PRO P 55 -8.280 -6.797 0.593 1.00 0.00 C ATOM 0 HA PRO P 55 -10.698 -8.996 0.262 1.00 0.00 H new ATOM 0 HB2 PRO P 55 -9.094 -8.753 -1.971 1.00 0.00 H new ATOM 0 HB3 PRO P 55 -10.198 -7.473 -1.508 1.00 0.00 H new ATOM 0 HG2 PRO P 55 -7.236 -7.673 -1.069 1.00 0.00 H new ATOM 0 HG3 PRO P 55 -8.199 -6.270 -1.488 1.00 0.00 H new ATOM 0 HD2 PRO P 55 -7.297 -6.744 1.061 1.00 0.00 H new ATOM 0 HD3 PRO P 55 -8.750 -5.823 0.728 1.00 0.00 H new ATOM 800 N PRO P 56 -9.422 -11.077 -0.599 1.00 0.00 N ATOM 801 CA PRO P 56 -8.829 -12.438 -0.628 1.00 0.00 C ATOM 802 C PRO P 56 -7.526 -12.470 -1.443 1.00 0.00 C ATOM 803 O PRO P 56 -6.945 -13.518 -1.638 1.00 0.00 O ATOM 804 CB PRO P 56 -9.902 -13.279 -1.311 1.00 0.00 C ATOM 805 CG PRO P 56 -10.689 -12.319 -2.148 1.00 0.00 C ATOM 806 CD PRO P 56 -10.566 -10.955 -1.517 1.00 0.00 C ATOM 0 HA PRO P 56 -8.564 -12.795 0.367 1.00 0.00 H new ATOM 0 HB2 PRO P 56 -9.456 -14.061 -1.925 1.00 0.00 H new ATOM 0 HB3 PRO P 56 -10.539 -13.774 -0.578 1.00 0.00 H new ATOM 0 HG2 PRO P 56 -10.311 -12.303 -3.170 1.00 0.00 H new ATOM 0 HG3 PRO P 56 -11.734 -12.624 -2.200 1.00 0.00 H new ATOM 0 HD2 PRO P 56 -10.392 -10.184 -2.268 1.00 0.00 H new ATOM 0 HD3 PRO P 56 -11.476 -10.681 -0.983 1.00 0.00 H new ATOM 814 N TYR P 57 -7.065 -11.340 -1.921 1.00 0.00 N ATOM 815 CA TYR P 57 -5.802 -11.311 -2.725 1.00 0.00 C ATOM 816 C TYR P 57 -5.941 -12.185 -3.976 1.00 0.00 C ATOM 817 O TYR P 57 -6.702 -13.131 -4.007 1.00 0.00 O ATOM 818 CB TYR P 57 -4.706 -11.858 -1.801 1.00 0.00 C ATOM 819 CG TYR P 57 -3.361 -11.693 -2.466 1.00 0.00 C ATOM 820 CD1 TYR P 57 -2.929 -12.631 -3.412 1.00 0.00 C ATOM 821 CD2 TYR P 57 -2.546 -10.604 -2.138 1.00 0.00 C ATOM 822 CE1 TYR P 57 -1.681 -12.480 -4.028 1.00 0.00 C ATOM 823 CE2 TYR P 57 -1.299 -10.452 -2.755 1.00 0.00 C ATOM 824 CZ TYR P 57 -0.866 -11.391 -3.699 1.00 0.00 C ATOM 825 OH TYR P 57 0.363 -11.242 -4.306 1.00 0.00 O ATOM 0 H TYR P 57 -7.511 -10.432 -1.789 1.00 0.00 H new ATOM 0 HA TYR P 57 -5.568 -10.303 -3.069 1.00 0.00 H new ATOM 0 HB2 TYR P 57 -4.720 -11.328 -0.848 1.00 0.00 H new ATOM 0 HB3 TYR P 57 -4.890 -12.910 -1.584 1.00 0.00 H new ATOM 0 HD1 TYR P 57 -3.559 -13.471 -3.666 1.00 0.00 H new ATOM 0 HD2 TYR P 57 -2.879 -9.881 -1.409 1.00 0.00 H new ATOM 0 HE1 TYR P 57 -1.347 -13.204 -4.757 1.00 0.00 H new ATOM 0 HE2 TYR P 57 -0.671 -9.610 -2.503 1.00 0.00 H new ATOM 0 HH TYR P 57 0.425 -10.349 -4.705 1.00 0.00 H new ATOM 835 N THR P 58 -5.212 -11.870 -5.011 1.00 0.00 N ATOM 836 CA THR P 58 -5.301 -12.678 -6.263 1.00 0.00 C ATOM 837 C THR P 58 -3.959 -12.665 -6.990 1.00 0.00 C ATOM 838 O THR P 58 -2.921 -12.450 -6.398 1.00 0.00 O ATOM 839 CB THR P 58 -6.358 -11.984 -7.123 1.00 0.00 C ATOM 840 OG1 THR P 58 -5.873 -10.711 -7.530 1.00 0.00 O ATOM 841 CG2 THR P 58 -7.642 -11.806 -6.321 1.00 0.00 C ATOM 0 H THR P 58 -4.558 -11.088 -5.045 1.00 0.00 H new ATOM 0 HA THR P 58 -5.557 -13.717 -6.056 1.00 0.00 H new ATOM 0 HB THR P 58 -6.566 -12.595 -8.001 1.00 0.00 H new ATOM 0 HG1 THR P 58 -6.548 -10.265 -8.083 1.00 0.00 H new ATOM 0 HG21 THR P 58 -8.391 -11.311 -6.939 1.00 0.00 H new ATOM 0 HG22 THR P 58 -8.015 -12.782 -6.010 1.00 0.00 H new ATOM 0 HG23 THR P 58 -7.439 -11.198 -5.440 1.00 0.00 H new