USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 243 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 Single : A 7 THR OG1 : rot 180:sc= 0.0368 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -177:sc= 0.0813 (180deg=0.0678) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl 163:sc= -20! (180deg=-20!) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -4.24! C(o=-4.2!,f=-5.1!) USER MOD ----------------------------------------------------------------- ATOM 76 N GLU A 6 -14.519 5.341 -4.704 1.00 0.00 N ATOM 77 CA GLU A 6 -13.483 5.744 -5.635 1.00 0.00 C ATOM 78 C GLU A 6 -12.265 4.845 -5.478 1.00 0.00 C ATOM 79 O GLU A 6 -11.971 4.035 -6.354 1.00 0.00 O ATOM 80 CB GLU A 6 -13.115 7.203 -5.382 1.00 0.00 C ATOM 81 CG GLU A 6 -13.408 8.026 -6.633 1.00 0.00 C ATOM 82 CD GLU A 6 -13.242 9.513 -6.357 1.00 0.00 C ATOM 83 OE1 GLU A 6 -12.073 9.955 -6.315 1.00 0.00 O ATOM 84 OE2 GLU A 6 -14.286 10.180 -6.193 1.00 0.00 O ATOM 0 HA GLU A 6 -13.850 5.646 -6.657 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -13.684 7.591 -4.537 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -12.060 7.283 -5.120 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -12.737 7.724 -7.437 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -14.424 7.827 -6.974 1.00 0.00 H new ATOM 91 N THR A 7 -11.556 4.989 -4.356 1.00 0.00 N ATOM 92 CA THR A 7 -10.377 4.188 -4.093 1.00 0.00 C ATOM 93 C THR A 7 -10.764 2.929 -3.332 1.00 0.00 C ATOM 94 O THR A 7 -11.109 1.916 -3.936 1.00 0.00 O ATOM 95 CB THR A 7 -9.370 5.013 -3.297 1.00 0.00 C ATOM 96 OG1 THR A 7 -9.827 6.343 -3.197 1.00 0.00 O ATOM 97 CG2 THR A 7 -8.019 4.992 -4.007 1.00 0.00 C ATOM 0 H THR A 7 -11.785 5.656 -3.619 1.00 0.00 H new ATOM 0 HA THR A 7 -9.919 3.890 -5.036 1.00 0.00 H new ATOM 0 HB THR A 7 -9.262 4.589 -2.299 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.181 6.873 -2.684 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.300 5.581 -3.438 1.00 0.00 H new ATOM 0 HG22 THR A 7 -7.665 3.964 -4.085 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.126 5.416 -5.006 1.00 0.00 H new ATOM 105 N PHE A 8 -10.707 2.994 -1.999 1.00 0.00 N ATOM 106 CA PHE A 8 -11.052 1.862 -1.164 1.00 0.00 C ATOM 107 C PHE A 8 -11.347 0.649 -2.035 1.00 0.00 C ATOM 108 O PHE A 8 -10.646 -0.359 -1.958 1.00 0.00 O ATOM 109 CB PHE A 8 -12.260 2.216 -0.303 1.00 0.00 C ATOM 110 CG PHE A 8 -12.274 3.655 0.154 1.00 0.00 C ATOM 111 CD1 PHE A 8 -12.154 4.688 -0.784 1.00 0.00 C ATOM 112 CD2 PHE A 8 -12.405 3.957 1.514 1.00 0.00 C ATOM 113 CE1 PHE A 8 -12.165 6.022 -0.362 1.00 0.00 C ATOM 114 CE2 PHE A 8 -12.415 5.292 1.937 1.00 0.00 C ATOM 115 CZ PHE A 8 -12.296 6.324 0.999 1.00 0.00 C ATOM 0 H PHE A 8 -10.423 3.826 -1.482 1.00 0.00 H new ATOM 0 HA PHE A 8 -10.215 1.619 -0.510 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -13.170 2.014 -0.868 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -12.276 1.565 0.571 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -12.053 4.455 -1.834 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -12.498 3.161 2.237 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -12.072 6.818 -1.086 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -12.515 5.525 2.987 1.00 0.00 H new ATOM 0 HZ PHE A 8 -12.305 7.354 1.325 1.00 0.00 H new ATOM 125 N SER A 9 -12.387 0.747 -2.866 1.00 0.00 N ATOM 126 CA SER A 9 -12.766 -0.340 -3.746 1.00 0.00 C ATOM 127 C SER A 9 -11.526 -1.105 -4.187 1.00 0.00 C ATOM 128 O SER A 9 -11.419 -2.306 -3.951 1.00 0.00 O ATOM 129 CB SER A 9 -13.513 0.221 -4.953 1.00 0.00 C ATOM 130 OG SER A 9 -14.138 -0.834 -5.650 1.00 0.00 O ATOM 0 H SER A 9 -12.978 1.575 -2.942 1.00 0.00 H new ATOM 0 HA SER A 9 -13.423 -1.029 -3.216 1.00 0.00 H new ATOM 0 HB2 SER A 9 -14.257 0.948 -4.628 1.00 0.00 H new ATOM 0 HB3 SER A 9 -12.821 0.746 -5.611 1.00 0.00 H new ATOM 0 HG SER A 9 -14.619 -0.475 -6.424 1.00 0.00 H new ATOM 136 N ASP A 10 -10.588 -0.405 -4.829 1.00 0.00 N ATOM 137 CA ASP A 10 -9.363 -1.020 -5.299 1.00 0.00 C ATOM 138 C ASP A 10 -8.209 -0.629 -4.387 1.00 0.00 C ATOM 139 O ASP A 10 -7.176 -1.295 -4.370 1.00 0.00 O ATOM 140 CB ASP A 10 -9.091 -0.579 -6.734 1.00 0.00 C ATOM 141 CG ASP A 10 -8.573 0.852 -6.775 1.00 0.00 C ATOM 142 OD1 ASP A 10 -9.426 1.765 -6.746 1.00 0.00 O ATOM 143 OD2 ASP A 10 -7.334 1.005 -6.834 1.00 0.00 O ATOM 0 H ASP A 10 -10.662 0.592 -5.032 1.00 0.00 H new ATOM 0 HA ASP A 10 -9.465 -2.105 -5.280 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -8.361 -1.247 -7.192 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -10.006 -0.656 -7.322 1.00 0.00 H new ATOM 148 N LEU A 11 -8.386 0.454 -3.626 1.00 0.00 N ATOM 149 CA LEU A 11 -7.360 0.927 -2.718 1.00 0.00 C ATOM 150 C LEU A 11 -7.164 -0.079 -1.592 1.00 0.00 C ATOM 151 O LEU A 11 -6.136 -0.750 -1.529 1.00 0.00 O ATOM 152 CB LEU A 11 -7.764 2.289 -2.160 1.00 0.00 C ATOM 153 CG LEU A 11 -6.512 3.077 -1.789 1.00 0.00 C ATOM 154 CD1 LEU A 11 -6.907 4.306 -0.975 1.00 0.00 C ATOM 155 CD2 LEU A 11 -5.582 2.195 -0.960 1.00 0.00 C ATOM 0 H LEU A 11 -9.237 1.016 -3.627 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.416 1.033 -3.253 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.347 2.839 -2.899 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.399 2.161 -1.284 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.999 3.392 -2.698 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.013 4.870 -0.710 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.571 4.936 -1.567 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.420 3.991 -0.066 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.687 2.758 -0.695 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.094 1.879 -0.051 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.299 1.317 -1.541 1.00 0.00 H new ATOM 167 N TRP A 12 -8.153 -0.184 -0.702 1.00 0.00 N ATOM 168 CA TRP A 12 -8.081 -1.108 0.411 1.00 0.00 C ATOM 169 C TRP A 12 -7.711 -2.497 -0.091 1.00 0.00 C ATOM 170 O TRP A 12 -6.964 -3.219 0.566 1.00 0.00 O ATOM 171 CB TRP A 12 -9.423 -1.136 1.136 1.00 0.00 C ATOM 172 CG TRP A 12 -10.148 -2.442 1.071 1.00 0.00 C ATOM 173 CD1 TRP A 12 -11.349 -2.639 0.485 1.00 0.00 C ATOM 174 CD2 TRP A 12 -9.744 -3.741 1.600 1.00 0.00 C ATOM 175 NE1 TRP A 12 -11.714 -3.963 0.615 1.00 0.00 N ATOM 176 CE2 TRP A 12 -10.759 -4.689 1.295 1.00 0.00 C ATOM 177 CE3 TRP A 12 -8.625 -4.217 2.306 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -10.669 -6.033 1.670 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -8.525 -5.563 2.686 1.00 0.00 C ATOM 180 CH2 TRP A 12 -9.542 -6.471 2.371 1.00 0.00 C ATOM 0 H TRP A 12 -9.012 0.365 -0.738 1.00 0.00 H new ATOM 0 HA TRP A 12 -7.311 -0.780 1.110 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -9.259 -0.880 2.183 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -10.063 -0.361 0.715 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -11.934 -1.877 -0.009 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -12.583 -4.356 0.253 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.828 -3.534 2.560 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -11.461 -6.724 1.421 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -7.654 -5.902 3.227 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -9.456 -7.506 2.668 1.00 0.00 H new ATOM 191 N LYS A 13 -8.236 -2.869 -1.260 1.00 0.00 N ATOM 192 CA LYS A 13 -7.958 -4.167 -1.843 1.00 0.00 C ATOM 193 C LYS A 13 -6.516 -4.219 -2.327 1.00 0.00 C ATOM 194 O LYS A 13 -5.890 -5.277 -2.307 1.00 0.00 O ATOM 195 CB LYS A 13 -8.925 -4.424 -2.995 1.00 0.00 C ATOM 196 CG LYS A 13 -9.507 -5.829 -2.867 1.00 0.00 C ATOM 197 CD LYS A 13 -9.369 -6.560 -4.199 1.00 0.00 C ATOM 198 CE LYS A 13 -9.670 -8.043 -3.999 1.00 0.00 C ATOM 199 NZ LYS A 13 -11.093 -8.329 -4.235 1.00 0.00 N ATOM 0 H LYS A 13 -8.857 -2.282 -1.817 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.095 -4.944 -1.091 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.726 -3.685 -2.983 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.408 -4.319 -3.949 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.988 -6.379 -2.082 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.556 -5.775 -2.577 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -10.054 -6.135 -4.932 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.361 -6.433 -4.593 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.059 -8.637 -4.679 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.399 -8.339 -2.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.271 -9.344 -4.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -11.673 -7.779 -3.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -11.343 -8.067 -5.210 1.00 0.00 H new ATOM 213 N LEU A 14 -5.990 -3.072 -2.763 1.00 0.00 N ATOM 214 CA LEU A 14 -4.627 -2.993 -3.249 1.00 0.00 C ATOM 215 C LEU A 14 -3.654 -3.190 -2.096 1.00 0.00 C ATOM 216 O LEU A 14 -2.671 -3.916 -2.227 1.00 0.00 O ATOM 217 CB LEU A 14 -4.404 -1.639 -3.918 1.00 0.00 C ATOM 218 CG LEU A 14 -4.581 -1.781 -5.427 1.00 0.00 C ATOM 219 CD1 LEU A 14 -3.212 -1.801 -6.100 1.00 0.00 C ATOM 220 CD2 LEU A 14 -5.317 -3.083 -5.732 1.00 0.00 C ATOM 0 H LEU A 14 -6.496 -2.187 -2.786 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.453 -3.780 -3.983 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.110 -0.907 -3.526 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.404 -1.270 -3.692 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.160 -0.939 -5.806 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.338 -1.902 -7.178 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.686 -0.872 -5.882 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.633 -2.643 -5.722 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.444 -3.185 -6.810 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.738 -3.925 -5.353 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.295 -3.069 -5.251 1.00 0.00 H new ATOM 232 N LEU A 15 -3.931 -2.542 -0.962 1.00 0.00 N ATOM 233 CA LEU A 15 -3.082 -2.649 0.208 1.00 0.00 C ATOM 234 C LEU A 15 -3.067 -4.088 0.705 1.00 0.00 C ATOM 235 O LEU A 15 -2.225 -4.456 1.521 1.00 0.00 O ATOM 236 CB LEU A 15 -3.592 -1.707 1.294 1.00 0.00 C ATOM 237 CG LEU A 15 -3.045 -0.304 1.049 1.00 0.00 C ATOM 238 CD1 LEU A 15 -3.701 0.675 2.018 1.00 0.00 C ATOM 239 CD2 LEU A 15 -1.535 -0.302 1.268 1.00 0.00 C ATOM 0 H LEU A 15 -4.743 -1.937 -0.838 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.062 -2.365 -0.051 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.682 -1.689 1.292 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.280 -2.064 2.276 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.264 -0.002 0.025 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.310 1.677 1.843 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.780 0.674 1.862 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.482 0.374 3.043 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.143 0.700 1.093 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.315 -0.604 2.292 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -1.066 -1.001 0.575 1.00 0.00 H new ATOM 251 N LYS A 16 -4.002 -4.902 0.210 1.00 0.00 N ATOM 252 CA LYS A 16 -4.090 -6.293 0.606 1.00 0.00 C ATOM 253 C LYS A 16 -2.887 -7.060 0.075 1.00 0.00 C ATOM 254 O LYS A 16 -2.889 -8.289 0.057 1.00 0.00 O ATOM 255 CB LYS A 16 -5.389 -6.891 0.074 1.00 0.00 C ATOM 256 CG LYS A 16 -6.077 -7.680 1.185 1.00 0.00 C ATOM 257 CD LYS A 16 -7.444 -8.156 0.701 1.00 0.00 C ATOM 258 CE LYS A 16 -7.961 -9.249 1.631 1.00 0.00 C ATOM 259 NZ LYS A 16 -9.337 -9.633 1.280 1.00 0.00 N ATOM 0 H LYS A 16 -4.707 -4.612 -0.468 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.090 -6.365 1.694 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.046 -6.099 -0.285 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -5.181 -7.543 -0.775 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.464 -8.534 1.472 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.190 -7.056 2.072 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.145 -7.321 0.679 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.369 -8.536 -0.318 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.310 -10.121 1.570 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.929 -8.899 2.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -9.684 -10.341 1.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.950 -8.794 1.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.351 -10.036 0.321 1.00 0.00 H new ATOM 273 N LYS A 17 -1.856 -6.331 -0.359 1.00 0.00 N ATOM 274 CA LYS A 17 -0.655 -6.945 -0.887 1.00 0.00 C ATOM 275 C LYS A 17 0.435 -5.896 -1.052 1.00 0.00 C ATOM 276 O LYS A 17 1.614 -6.187 -0.867 1.00 0.00 O ATOM 277 CB LYS A 17 -0.970 -7.611 -2.223 1.00 0.00 C ATOM 278 CG LYS A 17 -0.705 -6.625 -3.357 1.00 0.00 C ATOM 279 CD LYS A 17 0.788 -6.315 -3.423 1.00 0.00 C ATOM 280 CE LYS A 17 1.293 -6.543 -4.845 1.00 0.00 C ATOM 281 NZ LYS A 17 2.157 -5.435 -5.282 1.00 0.00 N ATOM 0 H LYS A 17 -1.838 -5.311 -0.351 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.297 -7.704 -0.192 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.356 -8.503 -2.351 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.011 -7.935 -2.244 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.042 -7.045 -4.305 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -1.271 -5.708 -3.195 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.970 -5.283 -3.122 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.333 -6.951 -2.726 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.847 -7.481 -4.892 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.446 -6.638 -5.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.487 -5.614 -6.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.619 -4.545 -5.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.976 -5.362 -4.645 1.00 0.00 H new ATOM 295 N TRP A 18 0.038 -4.670 -1.401 1.00 0.00 N ATOM 296 CA TRP A 18 0.983 -3.587 -1.586 1.00 0.00 C ATOM 297 C TRP A 18 1.530 -3.141 -0.238 1.00 0.00 C ATOM 298 O TRP A 18 2.739 -2.990 -0.075 1.00 0.00 O ATOM 299 CB TRP A 18 0.294 -2.428 -2.301 1.00 0.00 C ATOM 300 CG TRP A 18 1.154 -1.690 -3.277 1.00 0.00 C ATOM 301 CD1 TRP A 18 0.913 -1.580 -4.601 1.00 0.00 C ATOM 302 CD2 TRP A 18 2.392 -0.954 -3.034 1.00 0.00 C ATOM 303 NE1 TRP A 18 1.910 -0.832 -5.191 1.00 0.00 N ATOM 304 CE2 TRP A 18 2.850 -0.420 -4.268 1.00 0.00 C ATOM 305 CE3 TRP A 18 3.174 -0.684 -1.897 1.00 0.00 C ATOM 306 CZ2 TRP A 18 4.019 0.340 -4.371 1.00 0.00 C ATOM 307 CZ3 TRP A 18 4.348 0.077 -1.989 1.00 0.00 C ATOM 308 CH2 TRP A 18 4.773 0.589 -3.221 1.00 0.00 C ATOM 0 H TRP A 18 -0.936 -4.411 -1.559 1.00 0.00 H new ATOM 0 HA TRP A 18 1.818 -3.929 -2.198 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.580 -2.813 -2.827 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -0.069 -1.723 -1.553 1.00 0.00 H new ATOM 0 HD1 TRP A 18 0.069 -2.012 -5.118 1.00 0.00 H new ATOM 0 HE1 TRP A 18 1.948 -0.611 -6.186 1.00 0.00 H new ATOM 0 HE3 TRP A 18 2.865 -1.069 -0.937 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.335 0.730 -5.327 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 4.931 0.270 -1.100 1.00 0.00 H new ATOM 0 HH2 TRP A 18 5.679 1.173 -3.282 1.00 0.00 H new ATOM 319 N LYS A 19 0.636 -2.929 0.730 1.00 0.00 N ATOM 320 CA LYS A 19 1.033 -2.501 2.056 1.00 0.00 C ATOM 321 C LYS A 19 2.363 -3.142 2.430 1.00 0.00 C ATOM 322 O LYS A 19 3.228 -2.489 3.009 1.00 0.00 O ATOM 323 CB LYS A 19 -0.051 -2.884 3.059 1.00 0.00 C ATOM 324 CG LYS A 19 0.259 -4.259 3.644 1.00 0.00 C ATOM 325 CD LYS A 19 1.255 -4.113 4.791 1.00 0.00 C ATOM 326 CE LYS A 19 2.133 -5.358 4.864 1.00 0.00 C ATOM 327 NZ LYS A 19 1.695 -6.250 5.949 1.00 0.00 N ATOM 0 H LYS A 19 -0.370 -3.050 0.611 1.00 0.00 H new ATOM 0 HA LYS A 19 1.158 -1.418 2.070 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -0.103 -2.142 3.855 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -1.025 -2.896 2.570 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.657 -4.728 4.002 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.670 -4.910 2.872 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.873 -3.228 4.640 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.724 -3.974 5.733 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.095 -5.890 3.913 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.171 -5.066 5.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.308 -7.089 5.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.754 -5.747 6.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.712 -6.545 5.780 1.00 0.00 H new ATOM 341 N MET A 20 2.524 -4.424 2.097 1.00 0.00 N ATOM 342 CA MET A 20 3.745 -5.143 2.401 1.00 0.00 C ATOM 343 C MET A 20 4.940 -4.207 2.288 1.00 0.00 C ATOM 344 O MET A 20 5.803 -4.189 3.163 1.00 0.00 O ATOM 345 CB MET A 20 3.892 -6.322 1.443 1.00 0.00 C ATOM 346 CG MET A 20 5.362 -6.495 1.070 1.00 0.00 C ATOM 347 SD MET A 20 5.643 -6.781 -0.695 1.00 0.00 S ATOM 348 CE MET A 20 4.882 -5.278 -1.357 1.00 0.00 C ATOM 0 H MET A 20 1.817 -4.980 1.616 1.00 0.00 H new ATOM 0 HA MET A 20 3.701 -5.522 3.422 1.00 0.00 H new ATOM 0 HB2 MET A 20 3.515 -7.232 1.909 1.00 0.00 H new ATOM 0 HB3 MET A 20 3.296 -6.152 0.546 1.00 0.00 H new ATOM 0 HG2 MET A 20 5.911 -5.604 1.376 1.00 0.00 H new ATOM 0 HG3 MET A 20 5.773 -7.332 1.634 1.00 0.00 H new ATOM 0 HE1 MET A 20 5.215 -5.124 -2.383 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.797 -5.381 -1.339 1.00 0.00 H new ATOM 0 HE3 MET A 20 5.175 -4.423 -0.748 1.00 0.00 H new ATOM 358 N ARG A 21 4.987 -3.425 1.207 1.00 0.00 N ATOM 359 CA ARG A 21 6.072 -2.492 0.984 1.00 0.00 C ATOM 360 C ARG A 21 5.664 -1.104 1.457 1.00 0.00 C ATOM 361 O ARG A 21 6.444 -0.415 2.111 1.00 0.00 O ATOM 362 CB ARG A 21 6.430 -2.474 -0.499 1.00 0.00 C ATOM 363 CG ARG A 21 7.316 -3.673 -0.823 1.00 0.00 C ATOM 364 CD ARG A 21 7.032 -4.146 -2.246 1.00 0.00 C ATOM 365 NE ARG A 21 8.146 -3.824 -3.139 1.00 0.00 N ATOM 366 CZ ARG A 21 8.333 -4.437 -4.316 1.00 0.00 C ATOM 367 NH1 ARG A 21 7.480 -5.388 -4.719 1.00 0.00 N ATOM 368 NH2 ARG A 21 9.373 -4.098 -5.090 1.00 0.00 N ATOM 0 H ARG A 21 4.278 -3.427 0.474 1.00 0.00 H new ATOM 0 HA ARG A 21 6.948 -2.805 1.552 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.523 -2.504 -1.103 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.948 -1.548 -0.748 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.366 -3.400 -0.722 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.127 -4.480 -0.115 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.860 -5.222 -2.247 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.119 -3.677 -2.614 1.00 0.00 H new ATOM 0 HE ARG A 21 8.808 -3.103 -2.853 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.688 -5.646 -4.130 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.622 -5.854 -5.615 1.00 0.00 H new ATOM 0 HH21 ARG A 21 10.022 -3.374 -4.783 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.515 -4.564 -5.986 1.00 0.00 H new ATOM 382 N ARG A 22 4.437 -0.695 1.125 1.00 0.00 N ATOM 383 CA ARG A 22 3.933 0.606 1.515 1.00 0.00 C ATOM 384 C ARG A 22 3.805 0.675 3.030 1.00 0.00 C ATOM 385 O ARG A 22 3.127 1.555 3.558 1.00 0.00 O ATOM 386 CB ARG A 22 2.582 0.847 0.847 1.00 0.00 C ATOM 387 CG ARG A 22 2.192 2.314 1.005 1.00 0.00 C ATOM 388 CD ARG A 22 2.500 3.065 -0.287 1.00 0.00 C ATOM 389 NE ARG A 22 3.829 2.720 -0.791 1.00 0.00 N ATOM 390 CZ ARG A 22 4.529 3.525 -1.602 1.00 0.00 C ATOM 391 NH1 ARG A 22 4.016 4.703 -1.983 1.00 0.00 N ATOM 392 NH2 ARG A 22 5.743 3.153 -2.031 1.00 0.00 N ATOM 0 H ARG A 22 3.778 -1.256 0.584 1.00 0.00 H new ATOM 0 HA ARG A 22 4.627 1.382 1.193 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.635 0.585 -0.210 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.823 0.207 1.296 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.131 2.396 1.241 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.739 2.759 1.836 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.749 2.825 -1.039 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.442 4.139 -0.110 1.00 0.00 H new ATOM 0 HE ARG A 22 4.240 1.829 -0.513 1.00 0.00 H new ATOM 0 HH11 ARG A 22 3.093 4.987 -1.656 1.00 0.00 H new ATOM 0 HH12 ARG A 22 4.549 5.316 -2.600 1.00 0.00 H new ATOM 0 HH21 ARG A 22 6.134 2.257 -1.740 1.00 0.00 H new ATOM 0 HH22 ARG A 22 6.276 3.766 -2.648 1.00 0.00 H new ATOM 406 N ASN A 23 4.458 -0.255 3.730 1.00 0.00 N ATOM 407 CA ASN A 23 4.414 -0.291 5.178 1.00 0.00 C ATOM 408 C ASN A 23 5.767 -0.718 5.728 1.00 0.00 C ATOM 409 O ASN A 23 5.886 -1.046 6.907 1.00 0.00 O ATOM 410 CB ASN A 23 3.320 -1.256 5.628 1.00 0.00 C ATOM 411 CG ASN A 23 2.499 -0.656 6.761 1.00 0.00 C ATOM 412 OD1 ASN A 23 2.880 -0.754 7.925 1.00 0.00 O ATOM 413 ND2 ASN A 23 1.370 -0.032 6.417 1.00 0.00 N ATOM 0 H ASN A 23 5.023 -0.992 3.308 1.00 0.00 H new ATOM 0 HA ASN A 23 4.187 0.703 5.562 1.00 0.00 H new ATOM 0 HB2 ASN A 23 2.668 -1.491 4.786 1.00 0.00 H new ATOM 0 HB3 ASN A 23 3.769 -2.194 5.956 1.00 0.00 H new ATOM 0 HD21 ASN A 23 0.781 0.390 7.135 1.00 0.00 H new ATOM 0 HD22 ASN A 23 1.096 0.023 5.436 1.00 0.00 H new ATOM 420 N GLN A 24 6.790 -0.711 4.871 1.00 0.00 N ATOM 421 CA GLN A 24 8.128 -1.097 5.274 1.00 0.00 C ATOM 422 C GLN A 24 9.117 -0.764 4.166 1.00 0.00 C ATOM 423 O GLN A 24 9.549 0.380 4.040 1.00 0.00 O ATOM 424 CB GLN A 24 8.151 -2.590 5.590 1.00 0.00 C ATOM 425 CG GLN A 24 7.591 -2.823 6.990 1.00 0.00 C ATOM 426 CD GLN A 24 8.333 -3.953 7.689 1.00 0.00 C ATOM 427 OE1 GLN A 24 9.303 -3.712 8.403 1.00 0.00 O ATOM 428 NE2 GLN A 24 7.873 -5.189 7.482 1.00 0.00 N ATOM 0 H GLN A 24 6.708 -0.440 3.891 1.00 0.00 H new ATOM 0 HA GLN A 24 8.417 -0.545 6.168 1.00 0.00 H new ATOM 0 HB2 GLN A 24 7.561 -3.137 4.855 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.171 -2.970 5.527 1.00 0.00 H new ATOM 0 HG2 GLN A 24 7.676 -1.909 7.577 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.530 -3.064 6.926 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.063 -5.338 6.880 1.00 0.00 H new ATOM 0 HE22 GLN A 24 8.331 -5.985 7.926 1.00 0.00 H new ATOM 437 N PHE A 25 9.477 -1.768 3.363 1.00 0.00 N ATOM 438 CA PHE A 25 10.411 -1.574 2.272 1.00 0.00 C ATOM 439 C PHE A 25 10.238 -0.181 1.684 1.00 0.00 C ATOM 440 O PHE A 25 11.220 0.487 1.366 1.00 0.00 O ATOM 441 CB PHE A 25 10.178 -2.644 1.209 1.00 0.00 C ATOM 442 CG PHE A 25 10.764 -2.293 -0.138 1.00 0.00 C ATOM 443 CD1 PHE A 25 10.288 -1.178 -0.839 1.00 0.00 C ATOM 444 CD2 PHE A 25 11.782 -3.083 -0.686 1.00 0.00 C ATOM 445 CE1 PHE A 25 10.830 -0.854 -2.089 1.00 0.00 C ATOM 446 CE2 PHE A 25 12.324 -2.758 -1.935 1.00 0.00 C ATOM 447 CZ PHE A 25 11.848 -1.644 -2.637 1.00 0.00 C ATOM 0 H PHE A 25 9.130 -2.723 3.455 1.00 0.00 H new ATOM 0 HA PHE A 25 11.432 -1.664 2.642 1.00 0.00 H new ATOM 0 HB2 PHE A 25 10.611 -3.584 1.551 1.00 0.00 H new ATOM 0 HB3 PHE A 25 9.106 -2.808 1.098 1.00 0.00 H new ATOM 0 HD1 PHE A 25 9.503 -0.568 -0.416 1.00 0.00 H new ATOM 0 HD2 PHE A 25 12.149 -3.943 -0.145 1.00 0.00 H new ATOM 0 HE1 PHE A 25 10.463 0.005 -2.630 1.00 0.00 H new ATOM 0 HE2 PHE A 25 13.110 -3.367 -2.357 1.00 0.00 H new ATOM 0 HZ PHE A 25 12.266 -1.394 -3.601 1.00 0.00 H new ATOM 457 N TRP A 26 8.986 0.258 1.540 1.00 0.00 N ATOM 458 CA TRP A 26 8.697 1.568 0.994 1.00 0.00 C ATOM 459 C TRP A 26 9.571 2.616 1.668 1.00 0.00 C ATOM 460 O TRP A 26 10.112 3.497 1.004 1.00 0.00 O ATOM 461 CB TRP A 26 7.218 1.887 1.195 1.00 0.00 C ATOM 462 CG TRP A 26 6.868 2.424 2.546 1.00 0.00 C ATOM 463 CD1 TRP A 26 6.297 1.715 3.544 1.00 0.00 C ATOM 464 CD2 TRP A 26 7.054 3.774 3.072 1.00 0.00 C ATOM 465 NE1 TRP A 26 6.117 2.528 4.643 1.00 0.00 N ATOM 466 CE2 TRP A 26 6.568 3.811 4.406 1.00 0.00 C ATOM 467 CE3 TRP A 26 7.584 4.971 2.558 1.00 0.00 C ATOM 468 CZ2 TRP A 26 6.604 4.969 5.188 1.00 0.00 C ATOM 469 CZ3 TRP A 26 7.625 6.138 3.333 1.00 0.00 C ATOM 470 CH2 TRP A 26 7.137 6.141 4.645 1.00 0.00 C ATOM 0 H TRP A 26 8.160 -0.283 1.797 1.00 0.00 H new ATOM 0 HA TRP A 26 8.916 1.576 -0.074 1.00 0.00 H new ATOM 0 HB2 TRP A 26 6.912 2.612 0.441 1.00 0.00 H new ATOM 0 HB3 TRP A 26 6.639 0.981 1.019 1.00 0.00 H new ATOM 0 HD1 TRP A 26 6.023 0.672 3.489 1.00 0.00 H new ATOM 0 HE1 TRP A 26 5.702 2.220 5.522 1.00 0.00 H new ATOM 0 HE3 TRP A 26 7.966 4.991 1.548 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 6.225 4.958 6.199 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 8.037 7.044 2.914 1.00 0.00 H new ATOM 0 HH2 TRP A 26 7.172 7.045 5.235 1.00 0.00 H new ATOM 481 N VAL A 27 9.709 2.516 2.992 1.00 0.00 N ATOM 482 CA VAL A 27 10.515 3.452 3.750 1.00 0.00 C ATOM 483 C VAL A 27 11.799 3.756 2.992 1.00 0.00 C ATOM 484 O VAL A 27 12.186 4.915 2.862 1.00 0.00 O ATOM 485 CB VAL A 27 10.824 2.862 5.123 1.00 0.00 C ATOM 486 CG1 VAL A 27 9.535 2.348 5.757 1.00 0.00 C ATOM 487 CG2 VAL A 27 11.811 1.708 4.970 1.00 0.00 C ATOM 0 H VAL A 27 9.267 1.790 3.556 1.00 0.00 H new ATOM 0 HA VAL A 27 9.966 4.384 3.886 1.00 0.00 H new ATOM 0 HB VAL A 27 11.260 3.632 5.760 1.00 0.00 H new ATOM 0 HG11 VAL A 27 9.755 1.926 6.738 1.00 0.00 H new ATOM 0 HG12 VAL A 27 8.829 3.172 5.866 1.00 0.00 H new ATOM 0 HG13 VAL A 27 9.098 1.578 5.121 1.00 0.00 H new ATOM 0 HG21 VAL A 27 12.032 1.286 5.950 1.00 0.00 H new ATOM 0 HG22 VAL A 27 11.375 0.938 4.334 1.00 0.00 H new ATOM 0 HG23 VAL A 27 12.732 2.075 4.517 1.00 0.00 H new ATOM 497 N LYS A 28 12.461 2.710 2.491 1.00 0.00 N ATOM 498 CA LYS A 28 13.696 2.872 1.750 1.00 0.00 C ATOM 499 C LYS A 28 13.445 3.707 0.502 1.00 0.00 C ATOM 500 O LYS A 28 14.301 4.488 0.093 1.00 0.00 O ATOM 501 CB LYS A 28 14.250 1.499 1.380 1.00 0.00 C ATOM 502 CG LYS A 28 14.863 0.848 2.616 1.00 0.00 C ATOM 503 CD LYS A 28 13.967 -0.293 3.088 1.00 0.00 C ATOM 504 CE LYS A 28 14.473 -0.816 4.430 1.00 0.00 C ATOM 505 NZ LYS A 28 15.376 -1.962 4.244 1.00 0.00 N ATOM 0 H LYS A 28 12.154 1.742 2.590 1.00 0.00 H new ATOM 0 HA LYS A 28 14.429 3.391 2.368 1.00 0.00 H new ATOM 0 HB2 LYS A 28 13.455 0.870 0.981 1.00 0.00 H new ATOM 0 HB3 LYS A 28 15.002 1.597 0.597 1.00 0.00 H new ATOM 0 HG2 LYS A 28 15.859 0.470 2.385 1.00 0.00 H new ATOM 0 HG3 LYS A 28 14.978 1.586 3.410 1.00 0.00 H new ATOM 0 HD2 LYS A 28 12.939 0.055 3.186 1.00 0.00 H new ATOM 0 HD3 LYS A 28 13.964 -1.096 2.351 1.00 0.00 H new ATOM 0 HE2 LYS A 28 14.995 -0.020 4.961 1.00 0.00 H new ATOM 0 HE3 LYS A 28 13.627 -1.112 5.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 15.706 -2.298 5.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 14.868 -2.729 3.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 16.193 -1.670 3.671 1.00 0.00 H new ATOM 519 N VAL A 29 12.267 3.539 -0.103 1.00 0.00 N ATOM 520 CA VAL A 29 11.910 4.275 -1.299 1.00 0.00 C ATOM 521 C VAL A 29 12.171 5.759 -1.087 1.00 0.00 C ATOM 522 O VAL A 29 12.189 6.531 -2.044 1.00 0.00 O ATOM 523 CB VAL A 29 10.440 4.026 -1.628 1.00 0.00 C ATOM 524 CG1 VAL A 29 10.043 4.858 -2.844 1.00 0.00 C ATOM 525 CG2 VAL A 29 10.232 2.545 -1.935 1.00 0.00 C ATOM 0 H VAL A 29 11.547 2.895 0.224 1.00 0.00 H new ATOM 0 HA VAL A 29 12.519 3.935 -2.137 1.00 0.00 H new ATOM 0 HB VAL A 29 9.823 4.311 -0.776 1.00 0.00 H new ATOM 0 HG11 VAL A 29 8.994 4.681 -3.079 1.00 0.00 H new ATOM 0 HG12 VAL A 29 10.192 5.915 -2.626 1.00 0.00 H new ATOM 0 HG13 VAL A 29 10.659 4.573 -3.697 1.00 0.00 H new ATOM 0 HG21 VAL A 29 9.183 2.366 -2.170 1.00 0.00 H new ATOM 0 HG22 VAL A 29 10.849 2.260 -2.787 1.00 0.00 H new ATOM 0 HG23 VAL A 29 10.516 1.950 -1.067 1.00 0.00 H new ATOM 535 N GLN A 30 12.375 6.158 0.170 1.00 0.00 N ATOM 536 CA GLN A 30 12.634 7.545 0.499 1.00 0.00 C ATOM 537 C GLN A 30 14.116 7.741 0.786 1.00 0.00 C ATOM 538 O GLN A 30 14.638 8.844 0.640 1.00 0.00 O ATOM 539 CB GLN A 30 11.791 7.945 1.707 1.00 0.00 C ATOM 540 CG GLN A 30 12.546 7.605 2.990 1.00 0.00 C ATOM 541 CD GLN A 30 11.598 7.067 4.051 1.00 0.00 C ATOM 542 OE1 GLN A 30 11.956 6.167 4.807 1.00 0.00 O ATOM 543 NE2 GLN A 30 10.384 7.621 4.105 1.00 0.00 N ATOM 0 H GLN A 30 12.364 5.531 0.974 1.00 0.00 H new ATOM 0 HA GLN A 30 12.362 8.180 -0.344 1.00 0.00 H new ATOM 0 HB2 GLN A 30 11.572 9.012 1.673 1.00 0.00 H new ATOM 0 HB3 GLN A 30 10.835 7.422 1.686 1.00 0.00 H new ATOM 0 HG2 GLN A 30 13.318 6.865 2.777 1.00 0.00 H new ATOM 0 HG3 GLN A 30 13.052 8.494 3.366 1.00 0.00 H new ATOM 0 HE21 GLN A 30 10.134 8.366 3.455 1.00 0.00 H new ATOM 0 HE22 GLN A 30 9.707 7.299 4.796 1.00 0.00 H new