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= -8.1! C(o=-9.4!,f=-13!) USER MOD Set 1.2: P 57 TYR OH : rot -38:sc= -1.27 USER MOD Set 2.1: A 31 ASN : amide:sc= -6.52! C(o=-6.9!,f=-10!) USER MOD Set 2.2: A 36 THR OG1 : rot 180:sc= -0.368 USER MOD Set 3.1: A 22 THR OG1 : rot 70:sc= -1.37 USER MOD Set 3.2: A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl 152:sc= -5.3! (180deg=-8.18!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc=-0.000157 USER MOD Single : A 26 GLN : amide:sc= -2.98 K(o=-3,f=-9.4!) USER MOD Single : A 28 TYR OH : rot 15:sc= -3.01! USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 THR OG1 : rot -168:sc= 0.804 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -5.32! C(o=-5.3!,f=-4.9!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : P 58 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 123 N LEU A 13 5.082 1.836 -4.609 1.00 0.00 N ATOM 124 CA LEU A 13 5.029 0.584 -3.804 1.00 0.00 C ATOM 125 C LEU A 13 6.395 -0.115 -3.823 1.00 0.00 C ATOM 126 O LEU A 13 7.090 -0.076 -4.819 1.00 0.00 O ATOM 127 CB LEU A 13 3.967 -0.279 -4.479 1.00 0.00 C ATOM 128 CG LEU A 13 2.608 -0.013 -3.822 1.00 0.00 C ATOM 129 CD1 LEU A 13 2.667 -0.398 -2.343 1.00 0.00 C ATOM 130 CD2 LEU A 13 2.259 1.471 -3.946 1.00 0.00 C ATOM 0 HA LEU A 13 4.788 0.774 -2.758 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.920 -0.052 -5.544 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.227 -1.334 -4.389 1.00 0.00 H new ATOM 0 HG LEU A 13 1.845 -0.609 -4.322 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.699 -0.208 -1.879 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.911 -1.456 -2.252 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.432 0.195 -1.843 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.292 1.658 -3.478 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.024 2.067 -3.449 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.212 1.747 -4.999 1.00 0.00 H new ATOM 142 N PRO A 14 6.750 -0.720 -2.714 1.00 0.00 N ATOM 143 CA PRO A 14 8.051 -1.411 -2.610 1.00 0.00 C ATOM 144 C PRO A 14 7.937 -2.883 -3.026 1.00 0.00 C ATOM 145 O PRO A 14 7.007 -3.567 -2.671 1.00 0.00 O ATOM 146 CB PRO A 14 8.375 -1.295 -1.124 1.00 0.00 C ATOM 147 CG PRO A 14 7.051 -1.138 -0.423 1.00 0.00 C ATOM 148 CD PRO A 14 5.995 -0.823 -1.461 1.00 0.00 C ATOM 0 HA PRO A 14 8.814 -0.984 -3.260 1.00 0.00 H new ATOM 0 HB2 PRO A 14 8.902 -2.181 -0.769 1.00 0.00 H new ATOM 0 HB3 PRO A 14 9.023 -0.440 -0.931 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.795 -2.052 0.113 1.00 0.00 H new ATOM 0 HG3 PRO A 14 7.106 -0.339 0.317 1.00 0.00 H new ATOM 0 HD2 PRO A 14 5.240 -1.607 -1.513 1.00 0.00 H new ATOM 0 HD3 PRO A 14 5.474 0.106 -1.231 1.00 0.00 H new ATOM 156 N ALA A 15 8.889 -3.381 -3.762 1.00 0.00 N ATOM 157 CA ALA A 15 8.844 -4.815 -4.182 1.00 0.00 C ATOM 158 C ALA A 15 7.553 -5.132 -4.943 1.00 0.00 C ATOM 159 O ALA A 15 7.069 -4.330 -5.716 1.00 0.00 O ATOM 160 CB ALA A 15 8.933 -5.612 -2.877 1.00 0.00 C ATOM 0 H ALA A 15 9.700 -2.859 -4.094 1.00 0.00 H new ATOM 0 HA ALA A 15 9.655 -5.064 -4.866 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.906 -6.679 -3.100 1.00 0.00 H new ATOM 0 HB2 ALA A 15 9.865 -5.371 -2.366 1.00 0.00 H new ATOM 0 HB3 ALA A 15 8.091 -5.354 -2.235 1.00 0.00 H new ATOM 166 N GLY A 16 6.994 -6.302 -4.745 1.00 0.00 N ATOM 167 CA GLY A 16 5.748 -6.665 -5.475 1.00 0.00 C ATOM 168 C GLY A 16 4.517 -6.168 -4.712 1.00 0.00 C ATOM 169 O GLY A 16 3.456 -6.756 -4.787 1.00 0.00 O ATOM 0 H GLY A 16 7.349 -7.017 -4.110 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.765 -6.229 -6.474 1.00 0.00 H new ATOM 0 HA3 GLY A 16 5.694 -7.747 -5.600 1.00 0.00 H new ATOM 173 N TRP A 17 4.636 -5.089 -3.986 1.00 0.00 N ATOM 174 CA TRP A 17 3.446 -4.576 -3.242 1.00 0.00 C ATOM 175 C TRP A 17 2.484 -3.881 -4.212 1.00 0.00 C ATOM 176 O TRP A 17 2.526 -2.680 -4.381 1.00 0.00 O ATOM 177 CB TRP A 17 3.993 -3.560 -2.245 1.00 0.00 C ATOM 178 CG TRP A 17 4.181 -4.198 -0.905 1.00 0.00 C ATOM 179 CD1 TRP A 17 5.373 -4.432 -0.311 1.00 0.00 C ATOM 180 CD2 TRP A 17 3.166 -4.675 0.023 1.00 0.00 C ATOM 181 NE1 TRP A 17 5.153 -5.016 0.923 1.00 0.00 N ATOM 182 CE2 TRP A 17 3.807 -5.186 1.174 1.00 0.00 C ATOM 183 CE3 TRP A 17 1.766 -4.709 -0.026 1.00 0.00 C ATOM 184 CZ2 TRP A 17 3.080 -5.712 2.242 1.00 0.00 C ATOM 185 CZ3 TRP A 17 1.029 -5.237 1.045 1.00 0.00 C ATOM 186 CH2 TRP A 17 1.685 -5.736 2.178 1.00 0.00 C ATOM 0 H TRP A 17 5.492 -4.546 -3.875 1.00 0.00 H new ATOM 0 HA TRP A 17 2.900 -5.380 -2.748 1.00 0.00 H new ATOM 0 HB2 TRP A 17 4.943 -3.164 -2.603 1.00 0.00 H new ATOM 0 HB3 TRP A 17 3.307 -2.717 -2.161 1.00 0.00 H new ATOM 0 HD1 TRP A 17 6.340 -4.200 -0.732 1.00 0.00 H new ATOM 0 HE1 TRP A 17 5.895 -5.288 1.568 1.00 0.00 H new ATOM 0 HE3 TRP A 17 1.251 -4.326 -0.894 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 3.592 -6.098 3.111 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -0.050 -5.259 0.996 1.00 0.00 H new ATOM 0 HH2 TRP A 17 1.113 -6.139 3.001 1.00 0.00 H new ATOM 197 N GLU A 18 1.610 -4.617 -4.839 1.00 0.00 N ATOM 198 CA GLU A 18 0.646 -3.975 -5.781 1.00 0.00 C ATOM 199 C GLU A 18 -0.449 -3.280 -4.990 1.00 0.00 C ATOM 200 O GLU A 18 -0.354 -3.108 -3.792 1.00 0.00 O ATOM 201 CB GLU A 18 0.055 -5.113 -6.614 1.00 0.00 C ATOM 202 CG GLU A 18 -0.006 -4.690 -8.082 1.00 0.00 C ATOM 203 CD GLU A 18 0.494 -5.835 -8.965 1.00 0.00 C ATOM 204 OE1 GLU A 18 -0.170 -6.856 -9.011 1.00 0.00 O ATOM 205 OE2 GLU A 18 1.536 -5.670 -9.579 1.00 0.00 O ATOM 0 H GLU A 18 1.520 -5.628 -4.743 1.00 0.00 H new ATOM 0 HA GLU A 18 1.127 -3.228 -6.413 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.664 -6.010 -6.508 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.943 -5.361 -6.254 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.028 -4.427 -8.353 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.604 -3.801 -8.241 1.00 0.00 H new ATOM 212 N MET A 19 -1.484 -2.883 -5.653 1.00 0.00 N ATOM 213 CA MET A 19 -2.598 -2.203 -4.944 1.00 0.00 C ATOM 214 C MET A 19 -3.793 -2.030 -5.868 1.00 0.00 C ATOM 215 O MET A 19 -3.658 -1.860 -7.064 1.00 0.00 O ATOM 216 CB MET A 19 -2.030 -0.861 -4.476 1.00 0.00 C ATOM 217 CG MET A 19 -1.840 0.108 -5.653 1.00 0.00 C ATOM 218 SD MET A 19 -0.366 -0.348 -6.601 1.00 0.00 S ATOM 219 CE MET A 19 0.522 1.214 -6.403 1.00 0.00 C ATOM 0 H MET A 19 -1.613 -2.998 -6.658 1.00 0.00 H new ATOM 0 HA MET A 19 -2.963 -2.783 -4.096 1.00 0.00 H new ATOM 0 HB2 MET A 19 -2.701 -0.416 -3.741 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.074 -1.023 -3.978 1.00 0.00 H new ATOM 0 HG2 MET A 19 -2.718 0.086 -6.298 1.00 0.00 H new ATOM 0 HG3 MET A 19 -1.742 1.128 -5.282 1.00 0.00 H new ATOM 0 HE1 MET A 19 1.595 1.031 -6.452 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.234 1.900 -7.200 1.00 0.00 H new ATOM 0 HE3 MET A 19 0.273 1.654 -5.437 1.00 0.00 H new ATOM 229 N ALA A 20 -4.967 -2.092 -5.316 1.00 0.00 N ATOM 230 CA ALA A 20 -6.185 -1.955 -6.146 1.00 0.00 C ATOM 231 C ALA A 20 -7.333 -1.419 -5.291 1.00 0.00 C ATOM 232 O ALA A 20 -7.250 -1.382 -4.078 1.00 0.00 O ATOM 233 CB ALA A 20 -6.462 -3.379 -6.620 1.00 0.00 C ATOM 0 H ALA A 20 -5.135 -2.233 -4.320 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.072 -1.261 -6.979 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.353 -3.387 -7.248 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.610 -3.744 -7.194 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.621 -4.025 -5.757 1.00 0.00 H new ATOM 239 N LYS A 21 -8.400 -0.994 -5.905 1.00 0.00 N ATOM 240 CA LYS A 21 -9.541 -0.453 -5.113 1.00 0.00 C ATOM 241 C LYS A 21 -10.673 -1.479 -5.030 1.00 0.00 C ATOM 242 O LYS A 21 -11.546 -1.524 -5.874 1.00 0.00 O ATOM 243 CB LYS A 21 -9.999 0.792 -5.875 1.00 0.00 C ATOM 244 CG LYS A 21 -10.364 0.410 -7.312 1.00 0.00 C ATOM 245 CD LYS A 21 -11.800 0.845 -7.606 1.00 0.00 C ATOM 246 CE LYS A 21 -12.076 0.711 -9.105 1.00 0.00 C ATOM 247 NZ LYS A 21 -13.409 1.346 -9.306 1.00 0.00 N ATOM 0 H LYS A 21 -8.533 -0.997 -6.916 1.00 0.00 H new ATOM 0 HA LYS A 21 -9.253 -0.222 -4.087 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -10.859 1.239 -5.377 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -9.207 1.541 -5.877 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -9.678 0.887 -8.012 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -10.263 -0.666 -7.450 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -12.501 0.231 -7.040 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -11.951 1.877 -7.288 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -11.307 1.210 -9.695 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -12.086 -0.334 -9.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -13.670 1.294 -10.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -14.121 0.845 -8.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -13.367 2.342 -9.010 1.00 0.00 H new ATOM 261 N THR A 22 -10.670 -2.300 -4.016 1.00 0.00 N ATOM 262 CA THR A 22 -11.754 -3.314 -3.884 1.00 0.00 C ATOM 263 C THR A 22 -13.088 -2.617 -3.608 1.00 0.00 C ATOM 264 O THR A 22 -13.125 -1.486 -3.167 1.00 0.00 O ATOM 265 CB THR A 22 -11.352 -4.188 -2.694 1.00 0.00 C ATOM 266 OG1 THR A 22 -12.320 -5.213 -2.521 1.00 0.00 O ATOM 267 CG2 THR A 22 -11.281 -3.336 -1.426 1.00 0.00 C ATOM 0 H THR A 22 -9.968 -2.313 -3.277 1.00 0.00 H new ATOM 0 HA THR A 22 -11.878 -3.904 -4.792 1.00 0.00 H new ATOM 0 HB THR A 22 -10.374 -4.631 -2.883 1.00 0.00 H new ATOM 0 HG1 THR A 22 -12.255 -5.853 -3.261 1.00 0.00 H new ATOM 0 HG21 THR A 22 -10.994 -3.963 -0.582 1.00 0.00 H new ATOM 0 HG22 THR A 22 -10.541 -2.546 -1.559 1.00 0.00 H new ATOM 0 HG23 THR A 22 -12.257 -2.890 -1.232 1.00 0.00 H new ATOM 275 N SER A 23 -14.182 -3.285 -3.858 1.00 0.00 N ATOM 276 CA SER A 23 -15.519 -2.667 -3.606 1.00 0.00 C ATOM 277 C SER A 23 -15.649 -1.325 -4.345 1.00 0.00 C ATOM 278 O SER A 23 -16.127 -1.271 -5.460 1.00 0.00 O ATOM 279 CB SER A 23 -15.590 -2.468 -2.091 1.00 0.00 C ATOM 280 OG SER A 23 -15.612 -3.734 -1.448 1.00 0.00 O ATOM 0 H SER A 23 -14.209 -4.235 -4.227 1.00 0.00 H new ATOM 0 HA SER A 23 -16.333 -3.295 -3.969 1.00 0.00 H new ATOM 0 HB2 SER A 23 -14.732 -1.889 -1.749 1.00 0.00 H new ATOM 0 HB3 SER A 23 -16.483 -1.900 -1.829 1.00 0.00 H new ATOM 0 HG SER A 23 -15.656 -3.607 -0.477 1.00 0.00 H new ATOM 286 N SER A 24 -15.236 -0.242 -3.737 1.00 0.00 N ATOM 287 CA SER A 24 -15.351 1.079 -4.419 1.00 0.00 C ATOM 288 C SER A 24 -13.975 1.737 -4.552 1.00 0.00 C ATOM 289 O SER A 24 -13.351 1.685 -5.593 1.00 0.00 O ATOM 290 CB SER A 24 -16.258 1.914 -3.512 1.00 0.00 C ATOM 291 OG SER A 24 -16.240 3.267 -3.941 1.00 0.00 O ATOM 0 H SER A 24 -14.827 -0.217 -2.803 1.00 0.00 H new ATOM 0 HA SER A 24 -15.753 0.985 -5.428 1.00 0.00 H new ATOM 0 HB2 SER A 24 -17.276 1.526 -3.541 1.00 0.00 H new ATOM 0 HB3 SER A 24 -15.920 1.845 -2.478 1.00 0.00 H new ATOM 0 HG SER A 24 -16.822 3.802 -3.362 1.00 0.00 H new ATOM 297 N GLY A 25 -13.499 2.360 -3.508 1.00 0.00 N ATOM 298 CA GLY A 25 -12.165 3.023 -3.583 1.00 0.00 C ATOM 299 C GLY A 25 -11.305 2.590 -2.395 1.00 0.00 C ATOM 300 O GLY A 25 -10.430 3.310 -1.960 1.00 0.00 O ATOM 0 H GLY A 25 -13.974 2.439 -2.609 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -11.670 2.760 -4.518 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -12.286 4.106 -3.581 1.00 0.00 H new ATOM 304 N GLN A 26 -11.541 1.419 -1.871 1.00 0.00 N ATOM 305 CA GLN A 26 -10.724 0.945 -0.719 1.00 0.00 C ATOM 306 C GLN A 26 -9.294 0.671 -1.188 1.00 0.00 C ATOM 307 O GLN A 26 -8.874 -0.462 -1.309 1.00 0.00 O ATOM 308 CB GLN A 26 -11.400 -0.346 -0.258 1.00 0.00 C ATOM 309 CG GLN A 26 -12.682 -0.007 0.504 1.00 0.00 C ATOM 310 CD GLN A 26 -13.368 -1.300 0.950 1.00 0.00 C ATOM 311 OE1 GLN A 26 -12.826 -2.376 0.790 1.00 0.00 O ATOM 312 NE2 GLN A 26 -14.547 -1.241 1.506 1.00 0.00 N ATOM 0 H GLN A 26 -12.262 0.772 -2.190 1.00 0.00 H new ATOM 0 HA GLN A 26 -10.666 1.676 0.087 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -11.631 -0.975 -1.118 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -10.724 -0.915 0.381 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -12.450 0.612 1.371 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -13.352 0.573 -0.131 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -15.003 -0.338 1.641 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -15.013 -2.097 1.806 1.00 0.00 H new ATOM 321 N ARG A 27 -8.552 1.705 -1.469 1.00 0.00 N ATOM 322 CA ARG A 27 -7.155 1.520 -1.952 1.00 0.00 C ATOM 323 C ARG A 27 -6.375 0.576 -1.038 1.00 0.00 C ATOM 324 O ARG A 27 -5.775 0.992 -0.067 1.00 0.00 O ATOM 325 CB ARG A 27 -6.532 2.913 -1.920 1.00 0.00 C ATOM 326 CG ARG A 27 -5.874 3.201 -3.269 1.00 0.00 C ATOM 327 CD ARG A 27 -4.635 4.072 -3.056 1.00 0.00 C ATOM 328 NE ARG A 27 -4.915 5.331 -3.809 1.00 0.00 N ATOM 329 CZ ARG A 27 -5.699 6.259 -3.310 1.00 0.00 C ATOM 330 NH1 ARG A 27 -6.260 6.111 -2.135 1.00 0.00 N ATOM 331 NH2 ARG A 27 -5.922 7.347 -3.994 1.00 0.00 N ATOM 0 H ARG A 27 -8.854 2.675 -1.385 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.135 1.078 -2.948 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.296 3.661 -1.707 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -5.793 2.976 -1.121 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.596 2.267 -3.757 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.579 3.707 -3.929 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -4.471 4.273 -1.997 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.737 3.580 -3.430 1.00 0.00 H new ATOM 0 HE ARG A 27 -4.490 5.472 -4.726 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -6.091 5.264 -1.592 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -6.866 6.842 -1.763 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.489 7.472 -4.909 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -6.530 8.073 -3.614 1.00 0.00 H new ATOM 345 N TYR A 28 -6.355 -0.689 -1.355 1.00 0.00 N ATOM 346 CA TYR A 28 -5.583 -1.643 -0.515 1.00 0.00 C ATOM 347 C TYR A 28 -4.366 -2.128 -1.300 1.00 0.00 C ATOM 348 O TYR A 28 -4.470 -2.511 -2.450 1.00 0.00 O ATOM 349 CB TYR A 28 -6.546 -2.789 -0.183 1.00 0.00 C ATOM 350 CG TYR A 28 -6.809 -3.665 -1.390 1.00 0.00 C ATOM 351 CD1 TYR A 28 -7.801 -3.313 -2.310 1.00 0.00 C ATOM 352 CD2 TYR A 28 -6.086 -4.851 -1.565 1.00 0.00 C ATOM 353 CE1 TYR A 28 -8.066 -4.140 -3.407 1.00 0.00 C ATOM 354 CE2 TYR A 28 -6.358 -5.682 -2.657 1.00 0.00 C ATOM 355 CZ TYR A 28 -7.348 -5.326 -3.579 1.00 0.00 C ATOM 356 OH TYR A 28 -7.616 -6.147 -4.656 1.00 0.00 O ATOM 0 H TYR A 28 -6.837 -1.100 -2.154 1.00 0.00 H new ATOM 0 HA TYR A 28 -5.210 -1.192 0.404 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -6.129 -3.394 0.622 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -7.488 -2.379 0.182 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.364 -2.401 -2.174 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -5.318 -5.124 -0.857 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -8.826 -3.861 -4.122 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -5.803 -6.599 -2.788 1.00 0.00 H new ATOM 0 HH TYR A 28 -8.148 -5.656 -5.317 1.00 0.00 H new ATOM 366 N PHE A 29 -3.212 -2.093 -0.702 1.00 0.00 N ATOM 367 CA PHE A 29 -1.995 -2.529 -1.434 1.00 0.00 C ATOM 368 C PHE A 29 -1.822 -4.041 -1.339 1.00 0.00 C ATOM 369 O PHE A 29 -1.702 -4.607 -0.272 1.00 0.00 O ATOM 370 CB PHE A 29 -0.842 -1.787 -0.762 1.00 0.00 C ATOM 371 CG PHE A 29 -1.079 -0.305 -0.916 1.00 0.00 C ATOM 372 CD1 PHE A 29 -1.866 0.376 0.019 1.00 0.00 C ATOM 373 CD2 PHE A 29 -0.532 0.383 -2.006 1.00 0.00 C ATOM 374 CE1 PHE A 29 -2.104 1.745 -0.133 1.00 0.00 C ATOM 375 CE2 PHE A 29 -0.775 1.751 -2.159 1.00 0.00 C ATOM 376 CZ PHE A 29 -1.560 2.433 -1.223 1.00 0.00 C ATOM 0 H PHE A 29 -3.059 -1.783 0.258 1.00 0.00 H new ATOM 0 HA PHE A 29 -2.048 -2.302 -2.499 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -0.782 -2.054 0.293 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.108 -2.069 -1.217 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -2.290 -0.156 0.858 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.077 -0.142 -2.727 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.708 2.272 0.591 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -0.356 2.282 -3.001 1.00 0.00 H new ATOM 0 HZ PHE A 29 -1.746 3.490 -1.342 1.00 0.00 H new ATOM 386 N LYS A 30 -1.813 -4.691 -2.461 1.00 0.00 N ATOM 387 CA LYS A 30 -1.652 -6.162 -2.478 1.00 0.00 C ATOM 388 C LYS A 30 -0.191 -6.532 -2.263 1.00 0.00 C ATOM 389 O LYS A 30 0.709 -5.931 -2.821 1.00 0.00 O ATOM 390 CB LYS A 30 -2.114 -6.568 -3.869 1.00 0.00 C ATOM 391 CG LYS A 30 -3.605 -6.308 -3.995 1.00 0.00 C ATOM 392 CD LYS A 30 -4.312 -7.583 -4.462 1.00 0.00 C ATOM 393 CE LYS A 30 -5.337 -7.231 -5.542 1.00 0.00 C ATOM 394 NZ LYS A 30 -4.738 -7.729 -6.812 1.00 0.00 N ATOM 0 H LYS A 30 -1.912 -4.259 -3.380 1.00 0.00 H new ATOM 0 HA LYS A 30 -2.217 -6.662 -1.691 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.569 -6.004 -4.626 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.901 -7.623 -4.043 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -4.010 -5.986 -3.036 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.785 -5.500 -4.704 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.584 -8.293 -4.854 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -4.807 -8.067 -3.620 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -6.298 -7.706 -5.345 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.515 -6.156 -5.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -5.382 -7.525 -7.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.827 -7.254 -6.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -4.586 -8.756 -6.745 1.00 0.00 H new ATOM 408 N ASN A 31 0.045 -7.517 -1.456 1.00 0.00 N ATOM 409 CA ASN A 31 1.442 -7.945 -1.187 1.00 0.00 C ATOM 410 C ASN A 31 1.789 -9.157 -2.045 1.00 0.00 C ATOM 411 O ASN A 31 1.409 -10.270 -1.735 1.00 0.00 O ATOM 412 CB ASN A 31 1.466 -8.325 0.294 1.00 0.00 C ATOM 413 CG ASN A 31 2.902 -8.252 0.816 1.00 0.00 C ATOM 414 OD1 ASN A 31 3.819 -7.976 0.068 1.00 0.00 O ATOM 415 ND2 ASN A 31 3.138 -8.491 2.077 1.00 0.00 N ATOM 0 H ASN A 31 -0.673 -8.050 -0.966 1.00 0.00 H new ATOM 0 HA ASN A 31 2.164 -7.163 -1.420 1.00 0.00 H new ATOM 0 HB2 ASN A 31 0.826 -7.651 0.864 1.00 0.00 H new ATOM 0 HB3 ASN A 31 1.069 -9.331 0.429 1.00 0.00 H new ATOM 0 HD21 ASN A 31 4.092 -8.446 2.435 1.00 0.00 H new ATOM 0 HD22 ASN A 31 2.368 -8.723 2.705 1.00 0.00 H new ATOM 422 N HIS A 32 2.517 -8.963 -3.111 1.00 0.00 N ATOM 423 CA HIS A 32 2.885 -10.130 -3.957 1.00 0.00 C ATOM 424 C HIS A 32 4.233 -10.692 -3.501 1.00 0.00 C ATOM 425 O HIS A 32 4.838 -11.510 -4.167 1.00 0.00 O ATOM 426 CB HIS A 32 2.945 -9.593 -5.388 1.00 0.00 C ATOM 427 CG HIS A 32 1.596 -9.030 -5.744 1.00 0.00 C ATOM 428 ND1 HIS A 32 0.832 -9.526 -6.790 1.00 0.00 N ATOM 429 CD2 HIS A 32 0.847 -8.032 -5.175 1.00 0.00 C ATOM 430 CE1 HIS A 32 -0.322 -8.832 -6.813 1.00 0.00 C ATOM 431 NE2 HIS A 32 -0.363 -7.908 -5.850 1.00 0.00 N ATOM 0 H HIS A 32 2.868 -8.059 -3.428 1.00 0.00 H new ATOM 0 HA HIS A 32 2.168 -10.948 -3.884 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.711 -8.822 -5.471 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.218 -10.390 -6.080 1.00 0.00 H new ATOM 0 HD1 HIS A 32 1.096 -10.279 -7.426 1.00 0.00 H new ATOM 0 HD2 HIS A 32 1.151 -7.432 -4.330 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -1.117 -9.002 -7.524 1.00 0.00 H new ATOM 439 N ILE A 33 4.680 -10.292 -2.340 1.00 0.00 N ATOM 440 CA ILE A 33 5.955 -10.831 -1.793 1.00 0.00 C ATOM 441 C ILE A 33 5.561 -11.895 -0.786 1.00 0.00 C ATOM 442 O ILE A 33 5.944 -13.044 -0.873 1.00 0.00 O ATOM 443 CB ILE A 33 6.672 -9.683 -1.060 1.00 0.00 C ATOM 444 CG1 ILE A 33 6.389 -8.317 -1.701 1.00 0.00 C ATOM 445 CG2 ILE A 33 8.180 -9.936 -1.092 1.00 0.00 C ATOM 446 CD1 ILE A 33 6.950 -7.236 -0.787 1.00 0.00 C ATOM 0 H ILE A 33 4.211 -9.610 -1.744 1.00 0.00 H new ATOM 0 HA ILE A 33 6.606 -11.238 -2.566 1.00 0.00 H new ATOM 0 HB ILE A 33 6.296 -9.659 -0.037 1.00 0.00 H new ATOM 0 HG12 ILE A 33 6.849 -8.257 -2.687 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.317 -8.178 -1.841 1.00 0.00 H new ATOM 0 HG21 ILE A 33 8.696 -9.127 -0.575 1.00 0.00 H new ATOM 0 HG22 ILE A 33 8.401 -10.882 -0.597 1.00 0.00 H new ATOM 0 HG23 ILE A 33 8.520 -9.980 -2.127 1.00 0.00 H new ATOM 0 HD11 ILE A 33 6.760 -6.256 -1.224 1.00 0.00 H new ATOM 0 HD12 ILE A 33 6.468 -7.298 0.189 1.00 0.00 H new ATOM 0 HD13 ILE A 33 8.024 -7.379 -0.671 1.00 0.00 H new ATOM 458 N ASP A 34 4.745 -11.502 0.150 1.00 0.00 N ATOM 459 CA ASP A 34 4.244 -12.456 1.162 1.00 0.00 C ATOM 460 C ASP A 34 2.820 -12.899 0.776 1.00 0.00 C ATOM 461 O ASP A 34 2.175 -13.638 1.492 1.00 0.00 O ATOM 462 CB ASP A 34 4.230 -11.675 2.477 1.00 0.00 C ATOM 463 CG ASP A 34 5.117 -12.384 3.502 1.00 0.00 C ATOM 464 OD1 ASP A 34 6.182 -12.838 3.121 1.00 0.00 O ATOM 465 OD2 ASP A 34 4.713 -12.462 4.651 1.00 0.00 O ATOM 0 H ASP A 34 4.403 -10.547 0.254 1.00 0.00 H new ATOM 0 HA ASP A 34 4.858 -13.353 1.240 1.00 0.00 H new ATOM 0 HB2 ASP A 34 4.588 -10.659 2.312 1.00 0.00 H new ATOM 0 HB3 ASP A 34 3.211 -11.597 2.855 1.00 0.00 H new ATOM 470 N GLN A 35 2.331 -12.442 -0.361 1.00 0.00 N ATOM 471 CA GLN A 35 0.958 -12.818 -0.816 1.00 0.00 C ATOM 472 C GLN A 35 -0.091 -12.405 0.225 1.00 0.00 C ATOM 473 O GLN A 35 -0.521 -13.205 1.032 1.00 0.00 O ATOM 474 CB GLN A 35 0.986 -14.340 -0.978 1.00 0.00 C ATOM 475 CG GLN A 35 2.136 -14.735 -1.907 1.00 0.00 C ATOM 476 CD GLN A 35 2.186 -16.259 -2.039 1.00 0.00 C ATOM 477 OE1 GLN A 35 3.090 -16.894 -1.534 1.00 0.00 O ATOM 478 NE2 GLN A 35 1.245 -16.876 -2.700 1.00 0.00 N ATOM 0 H GLN A 35 2.834 -11.820 -0.994 1.00 0.00 H new ATOM 0 HA GLN A 35 0.689 -12.316 -1.746 1.00 0.00 H new ATOM 0 HB2 GLN A 35 1.110 -14.817 -0.006 1.00 0.00 H new ATOM 0 HB3 GLN A 35 0.038 -14.690 -1.387 1.00 0.00 H new ATOM 0 HG2 GLN A 35 1.999 -14.279 -2.887 1.00 0.00 H new ATOM 0 HG3 GLN A 35 3.081 -14.362 -1.512 1.00 0.00 H new ATOM 0 HE21 GLN A 35 0.486 -16.343 -3.124 1.00 0.00 H new ATOM 0 HE22 GLN A 35 1.269 -17.892 -2.793 1.00 0.00 H new ATOM 487 N THR A 36 -0.514 -11.166 0.205 1.00 0.00 N ATOM 488 CA THR A 36 -1.545 -10.707 1.192 1.00 0.00 C ATOM 489 C THR A 36 -1.998 -9.276 0.872 1.00 0.00 C ATOM 490 O THR A 36 -1.194 -8.406 0.609 1.00 0.00 O ATOM 491 CB THR A 36 -0.861 -10.750 2.566 1.00 0.00 C ATOM 492 OG1 THR A 36 0.553 -10.721 2.410 1.00 0.00 O ATOM 493 CG2 THR A 36 -1.269 -12.026 3.304 1.00 0.00 C ATOM 0 H THR A 36 -0.193 -10.453 -0.449 1.00 0.00 H new ATOM 0 HA THR A 36 -2.432 -11.340 1.162 1.00 0.00 H new ATOM 0 HB THR A 36 -1.173 -9.880 3.144 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.980 -10.747 3.292 1.00 0.00 H new ATOM 0 HG21 THR A 36 -0.782 -12.054 4.279 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.351 -12.039 3.438 1.00 0.00 H new ATOM 0 HG23 THR A 36 -0.965 -12.896 2.722 1.00 0.00 H new ATOM 501 N THR A 37 -3.282 -9.031 0.894 1.00 0.00 N ATOM 502 CA THR A 37 -3.792 -7.658 0.590 1.00 0.00 C ATOM 503 C THR A 37 -3.942 -6.846 1.883 1.00 0.00 C ATOM 504 O THR A 37 -4.497 -7.315 2.858 1.00 0.00 O ATOM 505 CB THR A 37 -5.161 -7.882 -0.068 1.00 0.00 C ATOM 506 OG1 THR A 37 -6.047 -8.465 0.875 1.00 0.00 O ATOM 507 CG2 THR A 37 -5.006 -8.817 -1.269 1.00 0.00 C ATOM 0 H THR A 37 -4.001 -9.722 1.109 1.00 0.00 H new ATOM 0 HA THR A 37 -3.114 -7.099 -0.055 1.00 0.00 H new ATOM 0 HB THR A 37 -5.563 -6.926 -0.404 1.00 0.00 H new ATOM 0 HG1 THR A 37 -6.849 -8.789 0.414 1.00 0.00 H new ATOM 0 HG21 THR A 37 -5.979 -8.975 -1.735 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.325 -8.369 -1.993 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.604 -9.774 -0.936 1.00 0.00 H new ATOM 515 N THR A 38 -3.453 -5.631 1.902 1.00 0.00 N ATOM 516 CA THR A 38 -3.573 -4.800 3.138 1.00 0.00 C ATOM 517 C THR A 38 -4.123 -3.406 2.804 1.00 0.00 C ATOM 518 O THR A 38 -3.938 -2.897 1.714 1.00 0.00 O ATOM 519 CB THR A 38 -2.148 -4.710 3.709 1.00 0.00 C ATOM 520 OG1 THR A 38 -2.203 -4.182 5.026 1.00 0.00 O ATOM 521 CG2 THR A 38 -1.274 -3.802 2.834 1.00 0.00 C ATOM 0 H THR A 38 -2.978 -5.181 1.119 1.00 0.00 H new ATOM 0 HA THR A 38 -4.265 -5.238 3.857 1.00 0.00 H new ATOM 0 HB THR A 38 -1.711 -5.709 3.725 1.00 0.00 H new ATOM 0 HG1 THR A 38 -1.296 -4.125 5.394 1.00 0.00 H new ATOM 0 HG21 THR A 38 -0.269 -3.750 3.253 1.00 0.00 H new ATOM 0 HG22 THR A 38 -1.225 -4.208 1.824 1.00 0.00 H new ATOM 0 HG23 THR A 38 -1.706 -2.802 2.802 1.00 0.00 H new ATOM 529 N TRP A 39 -4.796 -2.788 3.736 1.00 0.00 N ATOM 530 CA TRP A 39 -5.358 -1.432 3.483 1.00 0.00 C ATOM 531 C TRP A 39 -4.240 -0.386 3.445 1.00 0.00 C ATOM 532 O TRP A 39 -3.938 0.178 2.413 1.00 0.00 O ATOM 533 CB TRP A 39 -6.292 -1.162 4.665 1.00 0.00 C ATOM 534 CG TRP A 39 -7.362 -2.205 4.717 1.00 0.00 C ATOM 535 CD1 TRP A 39 -7.265 -3.389 5.366 1.00 0.00 C ATOM 536 CD2 TRP A 39 -8.689 -2.177 4.114 1.00 0.00 C ATOM 537 NE1 TRP A 39 -8.446 -4.087 5.200 1.00 0.00 N ATOM 538 CE2 TRP A 39 -9.354 -3.382 4.436 1.00 0.00 C ATOM 539 CE3 TRP A 39 -9.371 -1.233 3.327 1.00 0.00 C ATOM 540 CZ2 TRP A 39 -10.650 -3.642 3.994 1.00 0.00 C ATOM 541 CZ3 TRP A 39 -10.677 -1.491 2.880 1.00 0.00 C ATOM 542 CH2 TRP A 39 -11.314 -2.695 3.213 1.00 0.00 C ATOM 0 H TRP A 39 -4.981 -3.166 4.665 1.00 0.00 H new ATOM 0 HA TRP A 39 -5.877 -1.379 2.526 1.00 0.00 H new ATOM 0 HB2 TRP A 39 -5.725 -1.164 5.596 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -6.740 -0.173 4.567 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -6.405 -3.732 5.922 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -8.625 -5.011 5.594 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -8.888 -0.304 3.064 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 -11.137 -4.570 4.254 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -11.193 -0.759 2.277 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -12.318 -2.889 2.865 1.00 0.00 H new ATOM 553 N GLN A 40 -3.631 -0.116 4.569 1.00 0.00 N ATOM 554 CA GLN A 40 -2.540 0.899 4.608 1.00 0.00 C ATOM 555 C GLN A 40 -1.490 0.606 3.533 1.00 0.00 C ATOM 556 O GLN A 40 -1.478 -0.448 2.930 1.00 0.00 O ATOM 557 CB GLN A 40 -1.929 0.767 6.002 1.00 0.00 C ATOM 558 CG GLN A 40 -2.798 1.518 7.014 1.00 0.00 C ATOM 559 CD GLN A 40 -1.940 2.538 7.765 1.00 0.00 C ATOM 560 OE1 GLN A 40 -1.509 2.288 8.873 1.00 0.00 O ATOM 561 NE2 GLN A 40 -1.673 3.686 7.205 1.00 0.00 N ATOM 0 H GLN A 40 -3.843 -0.557 5.464 1.00 0.00 H new ATOM 0 HA GLN A 40 -2.911 1.905 4.415 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -1.855 -0.284 6.280 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -0.916 1.170 6.006 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -3.617 2.023 6.502 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.246 0.816 7.717 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -2.035 3.896 6.275 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -1.102 4.373 7.698 1.00 0.00 H new ATOM 570 N ASP A 41 -0.607 1.536 3.294 1.00 0.00 N ATOM 571 CA ASP A 41 0.450 1.325 2.264 1.00 0.00 C ATOM 572 C ASP A 41 1.680 0.666 2.902 1.00 0.00 C ATOM 573 O ASP A 41 2.012 0.952 4.035 1.00 0.00 O ATOM 574 CB ASP A 41 0.790 2.729 1.763 1.00 0.00 C ATOM 575 CG ASP A 41 1.734 2.635 0.564 1.00 0.00 C ATOM 576 OD1 ASP A 41 2.904 2.363 0.776 1.00 0.00 O ATOM 577 OD2 ASP A 41 1.272 2.835 -0.547 1.00 0.00 O ATOM 0 H ASP A 41 -0.572 2.437 3.770 1.00 0.00 H new ATOM 0 HA ASP A 41 0.123 0.671 1.456 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -0.122 3.255 1.480 1.00 0.00 H new ATOM 0 HB3 ASP A 41 1.257 3.307 2.561 1.00 0.00 H new ATOM 582 N PRO A 42 2.321 -0.200 2.155 1.00 0.00 N ATOM 583 CA PRO A 42 3.526 -0.898 2.672 1.00 0.00 C ATOM 584 C PRO A 42 4.699 0.080 2.834 1.00 0.00 C ATOM 585 O PRO A 42 5.727 -0.261 3.384 1.00 0.00 O ATOM 586 CB PRO A 42 3.827 -1.941 1.600 1.00 0.00 C ATOM 587 CG PRO A 42 3.213 -1.394 0.352 1.00 0.00 C ATOM 588 CD PRO A 42 2.000 -0.611 0.779 1.00 0.00 C ATOM 0 HA PRO A 42 3.370 -1.339 3.657 1.00 0.00 H new ATOM 0 HB2 PRO A 42 4.901 -2.088 1.481 1.00 0.00 H new ATOM 0 HB3 PRO A 42 3.400 -2.910 1.859 1.00 0.00 H new ATOM 0 HG2 PRO A 42 3.919 -0.756 -0.180 1.00 0.00 H new ATOM 0 HG3 PRO A 42 2.935 -2.199 -0.329 1.00 0.00 H new ATOM 0 HD2 PRO A 42 1.830 0.250 0.132 1.00 0.00 H new ATOM 0 HD3 PRO A 42 1.097 -1.220 0.743 1.00 0.00 H new ATOM 596 N ARG A 43 4.557 1.293 2.365 1.00 0.00 N ATOM 597 CA ARG A 43 5.669 2.278 2.502 1.00 0.00 C ATOM 598 C ARG A 43 5.444 3.162 3.732 1.00 0.00 C ATOM 599 O ARG A 43 6.162 3.078 4.709 1.00 0.00 O ATOM 600 CB ARG A 43 5.618 3.115 1.225 1.00 0.00 C ATOM 601 CG ARG A 43 5.802 2.204 0.010 1.00 0.00 C ATOM 602 CD ARG A 43 7.075 2.604 -0.739 1.00 0.00 C ATOM 603 NE ARG A 43 8.189 2.286 0.202 1.00 0.00 N ATOM 604 CZ ARG A 43 9.421 2.157 -0.232 1.00 0.00 C ATOM 605 NH1 ARG A 43 9.710 2.303 -1.502 1.00 0.00 N ATOM 606 NH2 ARG A 43 10.374 1.878 0.615 1.00 0.00 N ATOM 0 H ARG A 43 3.722 1.642 1.895 1.00 0.00 H new ATOM 0 HA ARG A 43 6.636 1.792 2.632 1.00 0.00 H new ATOM 0 HB2 ARG A 43 4.665 3.639 1.159 1.00 0.00 H new ATOM 0 HB3 ARG A 43 6.399 3.875 1.244 1.00 0.00 H new ATOM 0 HG2 ARG A 43 5.866 1.164 0.329 1.00 0.00 H new ATOM 0 HG3 ARG A 43 4.939 2.282 -0.651 1.00 0.00 H new ATOM 0 HD2 ARG A 43 7.175 2.050 -1.672 1.00 0.00 H new ATOM 0 HD3 ARG A 43 7.066 3.663 -0.997 1.00 0.00 H new ATOM 0 HE ARG A 43 7.990 2.167 1.195 1.00 0.00 H new ATOM 0 HH11 ARG A 43 8.972 2.521 -2.171 1.00 0.00 H new ATOM 0 HH12 ARG A 43 10.673 2.199 -1.821 1.00 0.00 H new ATOM 0 HH21 ARG A 43 10.158 1.762 1.605 1.00 0.00 H new ATOM 0 HH22 ARG A 43 11.334 1.776 0.287 1.00 0.00 H new ATOM 620 N LYS A 44 4.452 4.009 3.691 1.00 0.00 N ATOM 621 CA LYS A 44 4.181 4.898 4.856 1.00 0.00 C ATOM 622 C LYS A 44 3.790 4.064 6.079 1.00 0.00 C ATOM 623 O LYS A 44 4.334 4.230 7.154 1.00 0.00 O ATOM 624 CB LYS A 44 3.014 5.783 4.416 1.00 0.00 C ATOM 625 CG LYS A 44 2.684 6.782 5.526 1.00 0.00 C ATOM 626 CD LYS A 44 3.734 7.897 5.536 1.00 0.00 C ATOM 627 CE LYS A 44 3.514 8.815 4.332 1.00 0.00 C ATOM 628 NZ LYS A 44 4.205 10.086 4.691 1.00 0.00 N ATOM 0 H LYS A 44 3.817 4.124 2.901 1.00 0.00 H new ATOM 0 HA LYS A 44 5.055 5.485 5.139 1.00 0.00 H new ATOM 0 HB2 LYS A 44 3.272 6.314 3.499 1.00 0.00 H new ATOM 0 HB3 LYS A 44 2.141 5.169 4.194 1.00 0.00 H new ATOM 0 HG2 LYS A 44 1.691 7.204 5.368 1.00 0.00 H new ATOM 0 HG3 LYS A 44 2.665 6.276 6.492 1.00 0.00 H new ATOM 0 HD2 LYS A 44 3.664 8.469 6.461 1.00 0.00 H new ATOM 0 HD3 LYS A 44 4.736 7.468 5.502 1.00 0.00 H new ATOM 0 HE2 LYS A 44 3.930 8.382 3.423 1.00 0.00 H new ATOM 0 HE3 LYS A 44 2.452 8.980 4.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 4.100 10.770 3.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 3.783 10.478 5.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 5.215 9.898 4.853 1.00 0.00 H new ATOM 642 N ALA A 45 2.852 3.172 5.926 1.00 0.00 N ATOM 643 CA ALA A 45 2.427 2.330 7.082 1.00 0.00 C ATOM 644 C ALA A 45 2.917 0.891 6.895 1.00 0.00 C ATOM 645 O ALA A 45 2.136 -0.020 6.700 1.00 0.00 O ATOM 646 CB ALA A 45 0.900 2.383 7.070 1.00 0.00 C ATOM 0 H ALA A 45 2.360 2.988 5.051 1.00 0.00 H new ATOM 0 HA ALA A 45 2.839 2.685 8.027 1.00 0.00 H new ATOM 0 HB1 ALA A 45 0.509 1.786 7.894 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.571 3.416 7.183 1.00 0.00 H new ATOM 0 HB3 ALA A 45 0.530 1.985 6.125 1.00 0.00 H new ATOM 772 N PRO P 54 -10.147 -7.058 4.485 1.00 0.00 N ATOM 773 CA PRO P 54 -9.674 -6.686 3.127 1.00 0.00 C ATOM 774 C PRO P 54 -10.212 -7.666 2.078 1.00 0.00 C ATOM 775 O PRO P 54 -10.821 -8.662 2.418 1.00 0.00 O ATOM 776 CB PRO P 54 -8.154 -6.782 3.237 1.00 0.00 C ATOM 777 CG PRO P 54 -7.912 -7.740 4.359 1.00 0.00 C ATOM 778 CD PRO P 54 -9.051 -7.565 5.327 1.00 0.00 C ATOM 0 HA PRO P 54 -10.012 -5.698 2.814 1.00 0.00 H new ATOM 0 HB2 PRO P 54 -7.712 -7.141 2.308 1.00 0.00 H new ATOM 0 HB3 PRO P 54 -7.710 -5.808 3.445 1.00 0.00 H new ATOM 0 HG2 PRO P 54 -7.870 -8.765 3.991 1.00 0.00 H new ATOM 0 HG3 PRO P 54 -6.957 -7.536 4.843 1.00 0.00 H new ATOM 0 HD2 PRO P 54 -9.317 -8.507 5.807 1.00 0.00 H new ATOM 0 HD3 PRO P 54 -8.798 -6.863 6.121 1.00 0.00 H new ATOM 786 N PRO P 55 -9.970 -7.352 0.827 1.00 0.00 N ATOM 787 CA PRO P 55 -10.444 -8.222 -0.280 1.00 0.00 C ATOM 788 C PRO P 55 -9.652 -9.535 -0.312 1.00 0.00 C ATOM 789 O PRO P 55 -8.559 -9.607 0.215 1.00 0.00 O ATOM 790 CB PRO P 55 -10.168 -7.391 -1.532 1.00 0.00 C ATOM 791 CG PRO P 55 -9.066 -6.461 -1.141 1.00 0.00 C ATOM 792 CD PRO P 55 -9.244 -6.175 0.325 1.00 0.00 C ATOM 0 HA PRO P 55 -11.492 -8.504 -0.182 1.00 0.00 H new ATOM 0 HB2 PRO P 55 -9.873 -8.024 -2.369 1.00 0.00 H new ATOM 0 HB3 PRO P 55 -11.056 -6.842 -1.845 1.00 0.00 H new ATOM 0 HG2 PRO P 55 -8.092 -6.912 -1.332 1.00 0.00 H new ATOM 0 HG3 PRO P 55 -9.111 -5.541 -1.723 1.00 0.00 H new ATOM 0 HD2 PRO P 55 -8.285 -6.052 0.828 1.00 0.00 H new ATOM 0 HD3 PRO P 55 -9.809 -5.257 0.488 1.00 0.00 H new ATOM 800 N PRO P 56 -10.225 -10.535 -0.937 1.00 0.00 N ATOM 801 CA PRO P 56 -9.548 -11.850 -1.037 1.00 0.00 C ATOM 802 C PRO P 56 -8.361 -11.747 -1.996 1.00 0.00 C ATOM 803 O PRO P 56 -8.525 -11.519 -3.178 1.00 0.00 O ATOM 804 CB PRO P 56 -10.628 -12.772 -1.595 1.00 0.00 C ATOM 805 CG PRO P 56 -11.572 -11.866 -2.317 1.00 0.00 C ATOM 806 CD PRO P 56 -11.538 -10.541 -1.603 1.00 0.00 C ATOM 0 HA PRO P 56 -9.150 -12.209 -0.088 1.00 0.00 H new ATOM 0 HB2 PRO P 56 -10.203 -13.517 -2.268 1.00 0.00 H new ATOM 0 HB3 PRO P 56 -11.134 -13.315 -0.797 1.00 0.00 H new ATOM 0 HG2 PRO P 56 -11.275 -11.751 -3.360 1.00 0.00 H new ATOM 0 HG3 PRO P 56 -12.581 -12.279 -2.316 1.00 0.00 H new ATOM 0 HD2 PRO P 56 -11.637 -9.708 -2.300 1.00 0.00 H new ATOM 0 HD3 PRO P 56 -12.352 -10.453 -0.883 1.00 0.00 H new ATOM 814 N TYR P 57 -7.166 -11.901 -1.497 1.00 0.00 N ATOM 815 CA TYR P 57 -5.972 -11.796 -2.382 1.00 0.00 C ATOM 816 C TYR P 57 -6.125 -12.692 -3.614 1.00 0.00 C ATOM 817 O TYR P 57 -6.804 -13.699 -3.585 1.00 0.00 O ATOM 818 CB TYR P 57 -4.792 -12.258 -1.529 1.00 0.00 C ATOM 819 CG TYR P 57 -3.514 -11.963 -2.270 1.00 0.00 C ATOM 820 CD1 TYR P 57 -3.115 -12.782 -3.332 1.00 0.00 C ATOM 821 CD2 TYR P 57 -2.735 -10.863 -1.904 1.00 0.00 C ATOM 822 CE1 TYR P 57 -1.934 -12.502 -4.027 1.00 0.00 C ATOM 823 CE2 TYR P 57 -1.554 -10.579 -2.598 1.00 0.00 C ATOM 824 CZ TYR P 57 -1.153 -11.399 -3.661 1.00 0.00 C ATOM 825 OH TYR P 57 0.011 -11.122 -4.349 1.00 0.00 O ATOM 0 H TYR P 57 -6.965 -12.095 -0.516 1.00 0.00 H new ATOM 0 HA TYR P 57 -5.835 -10.779 -2.751 1.00 0.00 H new ATOM 0 HB2 TYR P 57 -4.798 -11.745 -0.567 1.00 0.00 H new ATOM 0 HB3 TYR P 57 -4.871 -13.325 -1.322 1.00 0.00 H new ATOM 0 HD1 TYR P 57 -3.719 -13.631 -3.615 1.00 0.00 H new ATOM 0 HD2 TYR P 57 -3.045 -10.231 -1.085 1.00 0.00 H new ATOM 0 HE1 TYR P 57 -1.625 -13.136 -4.845 1.00 0.00 H new ATOM 0 HE2 TYR P 57 -0.952 -9.728 -2.315 1.00 0.00 H new ATOM 0 HH TYR P 57 0.464 -11.961 -4.577 1.00 0.00 H new ATOM 835 N THR P 58 -5.492 -12.328 -4.696 1.00 0.00 N ATOM 836 CA THR P 58 -5.590 -13.148 -5.937 1.00 0.00 C ATOM 837 C THR P 58 -4.389 -12.862 -6.845 1.00 0.00 C ATOM 838 O THR P 58 -3.305 -12.571 -6.379 1.00 0.00 O ATOM 839 CB THR P 58 -6.891 -12.701 -6.605 1.00 0.00 C ATOM 840 OG1 THR P 58 -7.043 -13.378 -7.844 1.00 0.00 O ATOM 841 CG2 THR P 58 -6.852 -11.192 -6.846 1.00 0.00 C ATOM 0 H THR P 58 -4.909 -11.495 -4.774 1.00 0.00 H new ATOM 0 HA THR P 58 -5.589 -14.219 -5.732 1.00 0.00 H new ATOM 0 HB THR P 58 -7.733 -12.940 -5.955 1.00 0.00 H new ATOM 0 HG1 THR P 58 -7.877 -13.093 -8.272 1.00 0.00 H new ATOM 0 HG21 THR P 58 -7.780 -10.875 -7.322 1.00 0.00 H new ATOM 0 HG22 THR P 58 -6.738 -10.674 -5.894 1.00 0.00 H new ATOM 0 HG23 THR P 58 -6.010 -10.949 -7.494 1.00 0.00 H new