USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 232 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 -29:sc= 0.663 USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 143:sc= 0.736 USER MOD Single : A 13 SER OG : rot -94:sc= 0.0181 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0.16) USER MOD Single : A 21 SER OG : rot 180:sc= -0.586 USER MOD Single : A 22 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.293) USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -150:sc= 0.524 (180deg=-1.51!) USER MOD Single : A 34 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= -0.16 K(o=-0.16,f=-1.2!) USER MOD ----------------------------------------------------------------- ATOM 89 N THR A 7 7.123 2.589 -0.321 1.00 0.00 N ATOM 90 CA THR A 7 6.985 1.303 0.424 1.00 0.00 C ATOM 91 C THR A 7 5.564 0.756 0.270 1.00 0.00 C ATOM 92 O THR A 7 4.594 1.482 0.374 1.00 0.00 O ATOM 93 CB THR A 7 7.269 1.656 1.888 1.00 0.00 C ATOM 94 OG1 THR A 7 7.205 3.065 2.057 1.00 0.00 O ATOM 95 CG2 THR A 7 8.662 1.157 2.276 1.00 0.00 C ATOM 0 HA THR A 7 7.665 0.536 0.053 1.00 0.00 H new ATOM 0 HB THR A 7 6.524 1.180 2.526 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.463 3.507 1.221 1.00 0.00 H new ATOM 0 HG21 THR A 7 8.862 1.409 3.317 1.00 0.00 H new ATOM 0 HG22 THR A 7 8.710 0.075 2.149 1.00 0.00 H new ATOM 0 HG23 THR A 7 9.409 1.630 1.638 1.00 0.00 H new ATOM 103 N GLY A 8 5.431 -0.519 0.021 1.00 0.00 N ATOM 104 CA GLY A 8 4.072 -1.109 -0.141 1.00 0.00 C ATOM 105 C GLY A 8 3.270 -0.912 1.146 1.00 0.00 C ATOM 106 O GLY A 8 2.111 -0.548 1.116 1.00 0.00 O ATOM 0 H GLY A 8 6.204 -1.177 -0.077 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.557 -0.637 -0.978 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.151 -2.171 -0.373 1.00 0.00 H new ATOM 110 N ALA A 9 3.877 -1.149 2.275 1.00 0.00 N ATOM 111 CA ALA A 9 3.148 -0.974 3.565 1.00 0.00 C ATOM 112 C ALA A 9 2.393 0.357 3.574 1.00 0.00 C ATOM 113 O ALA A 9 1.218 0.414 3.880 1.00 0.00 O ATOM 114 CB ALA A 9 4.240 -0.978 4.635 1.00 0.00 C ATOM 0 H ALA A 9 4.846 -1.456 2.362 1.00 0.00 H new ATOM 0 HA ALA A 9 2.408 -1.757 3.731 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.786 -0.854 5.618 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.779 -1.925 4.601 1.00 0.00 H new ATOM 0 HB3 ALA A 9 4.934 -0.158 4.449 1.00 0.00 H new ATOM 120 N GLU A 10 3.061 1.430 3.247 1.00 0.00 N ATOM 121 CA GLU A 10 2.386 2.760 3.242 1.00 0.00 C ATOM 122 C GLU A 10 1.023 2.671 2.547 1.00 0.00 C ATOM 123 O GLU A 10 0.019 3.109 3.072 1.00 0.00 O ATOM 124 CB GLU A 10 3.326 3.675 2.456 1.00 0.00 C ATOM 125 CG GLU A 10 4.569 3.975 3.295 1.00 0.00 C ATOM 126 CD GLU A 10 4.143 4.505 4.665 1.00 0.00 C ATOM 127 OE1 GLU A 10 3.261 5.348 4.705 1.00 0.00 O ATOM 128 OE2 GLU A 10 4.704 4.059 5.652 1.00 0.00 O ATOM 0 H GLU A 10 4.046 1.443 2.983 1.00 0.00 H new ATOM 0 HA GLU A 10 2.200 3.128 4.251 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.614 3.199 1.519 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.816 4.603 2.199 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.168 3.072 3.413 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.195 4.709 2.788 1.00 0.00 H new ATOM 135 N CYS A 11 0.984 2.115 1.367 1.00 0.00 N ATOM 136 CA CYS A 11 -0.312 2.008 0.635 1.00 0.00 C ATOM 137 C CYS A 11 -1.117 0.805 1.135 1.00 0.00 C ATOM 138 O CYS A 11 -2.326 0.767 1.020 1.00 0.00 O ATOM 139 CB CYS A 11 0.078 1.814 -0.831 1.00 0.00 C ATOM 140 SG CYS A 11 0.260 3.430 -1.626 1.00 0.00 S ATOM 0 H CYS A 11 1.792 1.730 0.878 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.938 2.888 0.783 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.012 1.256 -0.899 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.682 1.227 -1.346 1.00 0.00 H new ATOM 0 HG CYS A 11 0.594 3.266 -2.872 1.00 0.00 H new ATOM 145 N TYR A 12 -0.461 -0.183 1.677 1.00 0.00 N ATOM 146 CA TYR A 12 -1.200 -1.380 2.166 1.00 0.00 C ATOM 147 C TYR A 12 -2.381 -0.968 3.046 1.00 0.00 C ATOM 148 O TYR A 12 -3.315 -1.717 3.233 1.00 0.00 O ATOM 149 CB TYR A 12 -0.190 -2.178 2.984 1.00 0.00 C ATOM 150 CG TYR A 12 -0.785 -3.523 3.323 1.00 0.00 C ATOM 151 CD1 TYR A 12 -1.764 -3.620 4.319 1.00 0.00 C ATOM 152 CD2 TYR A 12 -0.362 -4.672 2.644 1.00 0.00 C ATOM 153 CE1 TYR A 12 -2.318 -4.865 4.638 1.00 0.00 C ATOM 154 CE2 TYR A 12 -0.918 -5.917 2.961 1.00 0.00 C ATOM 155 CZ TYR A 12 -1.895 -6.014 3.959 1.00 0.00 C ATOM 156 OH TYR A 12 -2.442 -7.242 4.272 1.00 0.00 O ATOM 0 H TYR A 12 0.551 -0.214 1.802 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.608 -1.961 1.339 1.00 0.00 H new ATOM 0 HB2 TYR A 12 0.734 -2.306 2.420 1.00 0.00 H new ATOM 0 HB3 TYR A 12 0.066 -1.639 3.896 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -2.092 -2.734 4.842 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.393 -4.598 1.876 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -3.072 -4.939 5.408 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.593 -6.803 2.436 1.00 0.00 H new ATOM 0 HH TYR A 12 -2.543 -7.773 3.455 1.00 0.00 H new ATOM 166 N SER A 13 -2.342 0.210 3.596 1.00 0.00 N ATOM 167 CA SER A 13 -3.463 0.658 4.473 1.00 0.00 C ATOM 168 C SER A 13 -4.660 1.124 3.635 1.00 0.00 C ATOM 169 O SER A 13 -5.793 1.052 4.066 1.00 0.00 O ATOM 170 CB SER A 13 -2.891 1.820 5.284 1.00 0.00 C ATOM 171 OG SER A 13 -2.948 3.008 4.508 1.00 0.00 O ATOM 0 H SER A 13 -1.585 0.884 3.479 1.00 0.00 H new ATOM 0 HA SER A 13 -3.827 -0.148 5.110 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.457 1.947 6.207 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.861 1.607 5.569 1.00 0.00 H new ATOM 0 HG SER A 13 -2.093 3.139 4.048 1.00 0.00 H new ATOM 177 N TRP A 14 -4.422 1.609 2.447 1.00 0.00 N ATOM 178 CA TRP A 14 -5.554 2.082 1.596 1.00 0.00 C ATOM 179 C TRP A 14 -6.160 0.916 0.808 1.00 0.00 C ATOM 180 O TRP A 14 -7.363 0.781 0.708 1.00 0.00 O ATOM 181 CB TRP A 14 -4.933 3.102 0.644 1.00 0.00 C ATOM 182 CG TRP A 14 -5.918 3.449 -0.426 1.00 0.00 C ATOM 183 CD1 TRP A 14 -7.098 4.080 -0.222 1.00 0.00 C ATOM 184 CD2 TRP A 14 -5.832 3.198 -1.859 1.00 0.00 C ATOM 185 NE1 TRP A 14 -7.740 4.233 -1.438 1.00 0.00 N ATOM 186 CE2 TRP A 14 -6.999 3.705 -2.476 1.00 0.00 C ATOM 187 CE3 TRP A 14 -4.864 2.584 -2.674 1.00 0.00 C ATOM 188 CZ2 TRP A 14 -7.199 3.607 -3.854 1.00 0.00 C ATOM 189 CZ3 TRP A 14 -5.061 2.485 -4.060 1.00 0.00 C ATOM 190 CH2 TRP A 14 -6.227 2.995 -4.649 1.00 0.00 C ATOM 0 H TRP A 14 -3.496 1.699 2.029 1.00 0.00 H new ATOM 0 HA TRP A 14 -6.360 2.511 2.191 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -4.645 3.999 1.192 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -4.025 2.695 0.199 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -7.477 4.410 0.734 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -8.649 4.681 -1.553 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -3.963 2.186 -2.230 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -8.099 4.002 -4.302 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -4.310 2.013 -4.677 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -6.373 2.915 -5.716 1.00 0.00 H new ATOM 201 N CYS A 15 -5.334 0.083 0.240 1.00 0.00 N ATOM 202 CA CYS A 15 -5.855 -1.069 -0.553 1.00 0.00 C ATOM 203 C CYS A 15 -6.845 -1.903 0.266 1.00 0.00 C ATOM 204 O CYS A 15 -7.724 -2.543 -0.278 1.00 0.00 O ATOM 205 CB CYS A 15 -4.619 -1.899 -0.889 1.00 0.00 C ATOM 206 SG CYS A 15 -3.879 -2.514 0.642 1.00 0.00 S ATOM 0 H CYS A 15 -4.317 0.149 0.290 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.393 -0.737 -1.441 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.892 -2.733 -1.536 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.898 -1.293 -1.437 1.00 0.00 H new ATOM 211 N ILE A 16 -6.711 -1.920 1.564 1.00 0.00 N ATOM 212 CA ILE A 16 -7.649 -2.735 2.388 1.00 0.00 C ATOM 213 C ILE A 16 -9.042 -2.103 2.410 1.00 0.00 C ATOM 214 O ILE A 16 -10.038 -2.791 2.518 1.00 0.00 O ATOM 215 CB ILE A 16 -7.038 -2.764 3.787 1.00 0.00 C ATOM 216 CG1 ILE A 16 -5.604 -3.284 3.691 1.00 0.00 C ATOM 217 CG2 ILE A 16 -7.856 -3.697 4.683 1.00 0.00 C ATOM 218 CD1 ILE A 16 -5.623 -4.772 3.333 1.00 0.00 C ATOM 0 H ILE A 16 -5.999 -1.410 2.086 1.00 0.00 H new ATOM 0 HA ILE A 16 -7.776 -3.740 1.984 1.00 0.00 H new ATOM 0 HB ILE A 16 -7.042 -1.760 4.212 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -5.053 -2.724 2.935 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -5.087 -3.134 4.639 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -7.420 -3.717 5.682 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -8.883 -3.336 4.743 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -7.849 -4.703 4.263 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -4.600 -5.143 3.265 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -6.159 -5.325 4.105 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -6.124 -4.909 2.375 1.00 0.00 H new ATOM 230 N LYS A 17 -9.133 -0.805 2.293 1.00 0.00 N ATOM 231 CA LYS A 17 -10.480 -0.167 2.295 1.00 0.00 C ATOM 232 C LYS A 17 -11.394 -0.948 1.355 1.00 0.00 C ATOM 233 O LYS A 17 -12.562 -1.150 1.624 1.00 0.00 O ATOM 234 CB LYS A 17 -10.260 1.257 1.781 1.00 0.00 C ATOM 235 CG LYS A 17 -10.865 2.259 2.769 1.00 0.00 C ATOM 236 CD LYS A 17 -11.645 3.330 2.000 1.00 0.00 C ATOM 237 CE LYS A 17 -12.855 3.777 2.825 1.00 0.00 C ATOM 238 NZ LYS A 17 -12.339 4.857 3.712 1.00 0.00 N ATOM 0 H LYS A 17 -8.343 -0.166 2.197 1.00 0.00 H new ATOM 0 HA LYS A 17 -10.944 -0.158 3.281 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -9.194 1.450 1.659 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -10.720 1.375 0.800 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -11.525 1.744 3.467 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.076 2.723 3.361 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.000 4.183 1.790 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -11.974 2.935 1.039 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -13.657 4.143 2.183 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -13.264 2.950 3.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -13.112 5.215 4.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -11.582 4.478 4.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -11.963 5.633 3.131 1.00 0.00 H new ATOM 252 N GLN A 18 -10.855 -1.412 0.264 1.00 0.00 N ATOM 253 CA GLN A 18 -11.665 -2.212 -0.694 1.00 0.00 C ATOM 254 C GLN A 18 -12.496 -3.231 0.077 1.00 0.00 C ATOM 255 O GLN A 18 -13.630 -3.512 -0.256 1.00 0.00 O ATOM 256 CB GLN A 18 -10.628 -2.925 -1.548 1.00 0.00 C ATOM 257 CG GLN A 18 -10.732 -2.439 -2.985 1.00 0.00 C ATOM 258 CD GLN A 18 -9.592 -1.459 -3.277 1.00 0.00 C ATOM 259 OE1 GLN A 18 -8.559 -1.846 -3.785 1.00 0.00 O ATOM 260 NE2 GLN A 18 -9.739 -0.197 -2.977 1.00 0.00 N ATOM 0 H GLN A 18 -9.882 -1.271 -0.007 1.00 0.00 H new ATOM 0 HA GLN A 18 -12.351 -1.608 -1.287 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -9.628 -2.733 -1.160 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -10.785 -4.003 -1.505 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -10.683 -3.285 -3.671 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -11.694 -1.953 -3.147 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -10.607 0.128 -2.550 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -8.986 0.464 -3.169 1.00 0.00 H new ATOM 269 N ASP A 19 -11.909 -3.778 1.109 1.00 0.00 N ATOM 270 CA ASP A 19 -12.596 -4.796 1.972 1.00 0.00 C ATOM 271 C ASP A 19 -12.460 -6.204 1.383 1.00 0.00 C ATOM 272 O ASP A 19 -13.422 -6.939 1.283 1.00 0.00 O ATOM 273 CB ASP A 19 -14.070 -4.380 2.047 1.00 0.00 C ATOM 274 CG ASP A 19 -14.590 -4.594 3.470 1.00 0.00 C ATOM 275 OD1 ASP A 19 -13.924 -4.160 4.395 1.00 0.00 O ATOM 276 OD2 ASP A 19 -15.646 -5.188 3.611 1.00 0.00 O ATOM 0 H ASP A 19 -10.957 -3.558 1.400 1.00 0.00 H new ATOM 0 HA ASP A 19 -12.144 -4.829 2.963 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -14.178 -3.333 1.763 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -14.660 -4.965 1.341 1.00 0.00 H new ATOM 281 N LEU A 20 -11.268 -6.598 1.018 1.00 0.00 N ATOM 282 CA LEU A 20 -11.077 -7.972 0.469 1.00 0.00 C ATOM 283 C LEU A 20 -10.423 -8.858 1.536 1.00 0.00 C ATOM 284 O LEU A 20 -10.979 -9.853 1.958 1.00 0.00 O ATOM 285 CB LEU A 20 -10.144 -7.819 -0.742 1.00 0.00 C ATOM 286 CG LEU A 20 -10.526 -6.593 -1.588 1.00 0.00 C ATOM 287 CD1 LEU A 20 -10.114 -6.841 -3.039 1.00 0.00 C ATOM 288 CD2 LEU A 20 -12.040 -6.345 -1.535 1.00 0.00 C ATOM 0 H LEU A 20 -10.422 -6.030 1.076 1.00 0.00 H new ATOM 0 HA LEU A 20 -12.022 -8.434 0.182 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -9.114 -7.721 -0.400 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -10.192 -8.718 -1.357 1.00 0.00 H new ATOM 0 HG LEU A 20 -10.013 -5.718 -1.188 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -10.381 -5.976 -3.646 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -9.037 -7.001 -3.089 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -10.630 -7.724 -3.418 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -12.287 -5.473 -2.140 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -12.565 -7.217 -1.924 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -12.344 -6.168 -0.503 1.00 0.00 H new ATOM 300 N SER A 21 -9.247 -8.493 1.979 1.00 0.00 N ATOM 301 CA SER A 21 -8.541 -9.295 3.027 1.00 0.00 C ATOM 302 C SER A 21 -7.068 -8.875 3.100 1.00 0.00 C ATOM 303 O SER A 21 -6.543 -8.265 2.190 1.00 0.00 O ATOM 304 CB SER A 21 -8.658 -10.753 2.577 1.00 0.00 C ATOM 305 OG SER A 21 -8.570 -10.818 1.161 1.00 0.00 O ATOM 0 H SER A 21 -8.741 -7.668 1.658 1.00 0.00 H new ATOM 0 HA SER A 21 -8.972 -9.146 4.017 1.00 0.00 H new ATOM 0 HB2 SER A 21 -7.866 -11.349 3.029 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.606 -11.174 2.913 1.00 0.00 H new ATOM 0 HG SER A 21 -8.643 -11.751 0.871 1.00 0.00 H new ATOM 311 N LYS A 22 -6.396 -9.197 4.173 1.00 0.00 N ATOM 312 CA LYS A 22 -4.956 -8.817 4.292 1.00 0.00 C ATOM 313 C LYS A 22 -4.132 -9.590 3.262 1.00 0.00 C ATOM 314 O LYS A 22 -3.042 -9.194 2.898 1.00 0.00 O ATOM 315 CB LYS A 22 -4.547 -9.196 5.718 1.00 0.00 C ATOM 316 CG LYS A 22 -5.587 -8.683 6.725 1.00 0.00 C ATOM 317 CD LYS A 22 -5.917 -7.214 6.439 1.00 0.00 C ATOM 318 CE LYS A 22 -7.232 -6.843 7.128 1.00 0.00 C ATOM 319 NZ LYS A 22 -6.927 -6.871 8.586 1.00 0.00 N ATOM 0 H LYS A 22 -6.779 -9.705 4.970 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.790 -7.756 4.105 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.454 -10.279 5.801 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -3.569 -8.773 5.948 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -6.493 -9.286 6.663 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.204 -8.787 7.740 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.112 -6.573 6.798 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.999 -7.051 5.364 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.576 -5.857 6.816 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.022 -7.551 6.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -7.669 -6.360 9.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.891 -7.857 8.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.008 -6.415 8.757 1.00 0.00 H new ATOM 333 N ASP A 23 -4.655 -10.680 2.773 1.00 0.00 N ATOM 334 CA ASP A 23 -3.916 -11.466 1.745 1.00 0.00 C ATOM 335 C ASP A 23 -4.167 -10.839 0.375 1.00 0.00 C ATOM 336 O ASP A 23 -3.445 -11.071 -0.575 1.00 0.00 O ATOM 337 CB ASP A 23 -4.506 -12.875 1.815 1.00 0.00 C ATOM 338 CG ASP A 23 -4.084 -13.668 0.578 1.00 0.00 C ATOM 339 OD1 ASP A 23 -2.932 -14.068 0.519 1.00 0.00 O ATOM 340 OD2 ASP A 23 -4.918 -13.863 -0.290 1.00 0.00 O ATOM 0 H ASP A 23 -5.563 -11.061 3.041 1.00 0.00 H new ATOM 0 HA ASP A 23 -2.839 -11.483 1.911 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -4.163 -13.380 2.718 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.593 -12.823 1.873 1.00 0.00 H new ATOM 345 N TRP A 24 -5.187 -10.029 0.280 1.00 0.00 N ATOM 346 CA TRP A 24 -5.501 -9.360 -1.009 1.00 0.00 C ATOM 347 C TRP A 24 -4.404 -8.336 -1.329 1.00 0.00 C ATOM 348 O TRP A 24 -3.786 -8.377 -2.373 1.00 0.00 O ATOM 349 CB TRP A 24 -6.876 -8.696 -0.766 1.00 0.00 C ATOM 350 CG TRP A 24 -6.838 -7.228 -1.072 1.00 0.00 C ATOM 351 CD1 TRP A 24 -6.918 -6.238 -0.154 1.00 0.00 C ATOM 352 CD2 TRP A 24 -6.715 -6.578 -2.366 1.00 0.00 C ATOM 353 NE1 TRP A 24 -6.847 -5.020 -0.806 1.00 0.00 N ATOM 354 CE2 TRP A 24 -6.722 -5.177 -2.172 1.00 0.00 C ATOM 355 CE3 TRP A 24 -6.597 -7.067 -3.675 1.00 0.00 C ATOM 356 CZ2 TRP A 24 -6.617 -4.292 -3.245 1.00 0.00 C ATOM 357 CZ3 TRP A 24 -6.490 -6.182 -4.759 1.00 0.00 C ATOM 358 CH2 TRP A 24 -6.500 -4.795 -4.544 1.00 0.00 C ATOM 0 H TRP A 24 -5.819 -9.802 1.048 1.00 0.00 H new ATOM 0 HA TRP A 24 -5.540 -10.036 -1.863 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -7.630 -9.179 -1.388 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -7.175 -8.845 0.271 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -7.020 -6.376 0.912 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -6.883 -4.116 -0.335 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -6.588 -8.133 -3.850 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -6.626 -3.226 -3.073 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -6.400 -6.570 -5.763 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -6.417 -4.117 -5.381 1.00 0.00 H new ATOM 369 N CYS A 25 -4.161 -7.419 -0.433 1.00 0.00 N ATOM 370 CA CYS A 25 -3.106 -6.396 -0.684 1.00 0.00 C ATOM 371 C CYS A 25 -1.726 -7.052 -0.755 1.00 0.00 C ATOM 372 O CYS A 25 -0.796 -6.501 -1.308 1.00 0.00 O ATOM 373 CB CYS A 25 -3.173 -5.442 0.507 1.00 0.00 C ATOM 374 SG CYS A 25 -2.491 -3.842 0.021 1.00 0.00 S ATOM 0 H CYS A 25 -4.646 -7.334 0.460 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.264 -5.881 -1.631 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.205 -5.326 0.838 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.612 -5.850 1.348 1.00 0.00 H new ATOM 379 N CYS A 26 -1.582 -8.222 -0.193 1.00 0.00 N ATOM 380 CA CYS A 26 -0.252 -8.898 -0.231 1.00 0.00 C ATOM 381 C CYS A 26 0.360 -8.773 -1.630 1.00 0.00 C ATOM 382 O CYS A 26 1.484 -8.339 -1.787 1.00 0.00 O ATOM 383 CB CYS A 26 -0.537 -10.364 0.105 1.00 0.00 C ATOM 384 SG CYS A 26 0.354 -10.819 1.614 1.00 0.00 S ATOM 0 H CYS A 26 -2.321 -8.736 0.287 1.00 0.00 H new ATOM 0 HA CYS A 26 0.457 -8.455 0.468 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.608 -10.516 0.242 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.227 -11.005 -0.721 1.00 0.00 H new ATOM 0 HG CYS A 26 0.112 -12.063 1.903 1.00 0.00 H new ATOM 389 N ASP A 27 -0.371 -9.141 -2.646 1.00 0.00 N ATOM 390 CA ASP A 27 0.172 -9.035 -4.032 1.00 0.00 C ATOM 391 C ASP A 27 -0.075 -7.631 -4.594 1.00 0.00 C ATOM 392 O ASP A 27 0.557 -7.212 -5.544 1.00 0.00 O ATOM 393 CB ASP A 27 -0.600 -10.078 -4.838 1.00 0.00 C ATOM 394 CG ASP A 27 -0.324 -11.471 -4.270 1.00 0.00 C ATOM 395 OD1 ASP A 27 0.828 -11.872 -4.270 1.00 0.00 O ATOM 396 OD2 ASP A 27 -1.271 -12.113 -3.843 1.00 0.00 O ATOM 0 H ASP A 27 -1.319 -9.510 -2.578 1.00 0.00 H new ATOM 0 HA ASP A 27 1.248 -9.205 -4.068 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -1.668 -9.864 -4.801 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -0.303 -10.036 -5.886 1.00 0.00 H new ATOM 401 N PHE A 28 -0.996 -6.905 -4.021 1.00 0.00 N ATOM 402 CA PHE A 28 -1.292 -5.532 -4.527 1.00 0.00 C ATOM 403 C PHE A 28 -0.064 -4.629 -4.389 1.00 0.00 C ATOM 404 O PHE A 28 0.399 -4.048 -5.350 1.00 0.00 O ATOM 405 CB PHE A 28 -2.429 -5.020 -3.645 1.00 0.00 C ATOM 406 CG PHE A 28 -2.939 -3.709 -4.195 1.00 0.00 C ATOM 407 CD1 PHE A 28 -3.627 -3.682 -5.415 1.00 0.00 C ATOM 408 CD2 PHE A 28 -2.724 -2.521 -3.487 1.00 0.00 C ATOM 409 CE1 PHE A 28 -4.099 -2.467 -5.925 1.00 0.00 C ATOM 410 CE2 PHE A 28 -3.195 -1.306 -3.998 1.00 0.00 C ATOM 411 CZ PHE A 28 -3.884 -1.279 -5.216 1.00 0.00 C ATOM 0 H PHE A 28 -1.558 -7.203 -3.223 1.00 0.00 H new ATOM 0 HA PHE A 28 -1.561 -5.538 -5.583 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -3.236 -5.752 -3.612 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -2.078 -4.886 -2.622 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -3.793 -4.598 -5.962 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -2.194 -2.542 -2.546 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -4.629 -2.446 -6.866 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -3.027 -0.389 -3.452 1.00 0.00 H new ATOM 0 HZ PHE A 28 -4.250 -0.342 -5.609 1.00 0.00 H new ATOM 421 N VAL A 29 0.465 -4.502 -3.203 1.00 0.00 N ATOM 422 CA VAL A 29 1.658 -3.626 -3.016 1.00 0.00 C ATOM 423 C VAL A 29 2.831 -4.152 -3.847 1.00 0.00 C ATOM 424 O VAL A 29 3.655 -3.398 -4.320 1.00 0.00 O ATOM 425 CB VAL A 29 1.978 -3.681 -1.520 1.00 0.00 C ATOM 426 CG1 VAL A 29 0.685 -3.571 -0.709 1.00 0.00 C ATOM 427 CG2 VAL A 29 2.672 -5.003 -1.188 1.00 0.00 C ATOM 0 H VAL A 29 0.126 -4.964 -2.359 1.00 0.00 H new ATOM 0 HA VAL A 29 1.472 -2.603 -3.343 1.00 0.00 H new ATOM 0 HB VAL A 29 2.637 -2.850 -1.267 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.918 -3.611 0.355 1.00 0.00 H new ATOM 0 HG12 VAL A 29 0.192 -2.626 -0.937 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.023 -4.398 -0.966 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.898 -5.038 -0.122 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.016 -5.834 -1.447 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.598 -5.081 -1.758 1.00 0.00 H new ATOM 437 N LYS A 30 2.910 -5.442 -4.034 1.00 0.00 N ATOM 438 CA LYS A 30 4.029 -6.006 -4.843 1.00 0.00 C ATOM 439 C LYS A 30 3.696 -5.900 -6.333 1.00 0.00 C ATOM 440 O LYS A 30 4.571 -5.896 -7.176 1.00 0.00 O ATOM 441 CB LYS A 30 4.135 -7.472 -4.420 1.00 0.00 C ATOM 442 CG LYS A 30 5.333 -8.120 -5.120 1.00 0.00 C ATOM 443 CD LYS A 30 4.875 -8.753 -6.437 1.00 0.00 C ATOM 444 CE LYS A 30 5.725 -8.210 -7.589 1.00 0.00 C ATOM 445 NZ LYS A 30 4.745 -7.824 -8.644 1.00 0.00 N ATOM 0 H LYS A 30 2.251 -6.127 -3.664 1.00 0.00 H new ATOM 0 HA LYS A 30 4.966 -5.473 -4.682 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.251 -7.542 -3.338 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.219 -8.003 -4.678 1.00 0.00 H new ATOM 0 HG2 LYS A 30 6.103 -7.373 -5.312 1.00 0.00 H new ATOM 0 HG3 LYS A 30 5.778 -8.878 -4.475 1.00 0.00 H new ATOM 0 HD2 LYS A 30 4.968 -9.838 -6.383 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.822 -8.531 -6.612 1.00 0.00 H new ATOM 0 HE2 LYS A 30 6.320 -7.354 -7.271 1.00 0.00 H new ATOM 0 HE3 LYS A 30 6.422 -8.964 -7.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 5.183 -7.932 -9.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.907 -8.437 -8.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.460 -6.833 -8.507 1.00 0.00 H new ATOM 459 N ASP A 31 2.436 -5.812 -6.660 1.00 0.00 N ATOM 460 CA ASP A 31 2.039 -5.704 -8.093 1.00 0.00 C ATOM 461 C ASP A 31 2.514 -4.367 -8.671 1.00 0.00 C ATOM 462 O ASP A 31 2.659 -4.211 -9.867 1.00 0.00 O ATOM 463 CB ASP A 31 0.512 -5.774 -8.084 1.00 0.00 C ATOM 464 CG ASP A 31 -0.006 -5.848 -9.522 1.00 0.00 C ATOM 465 OD1 ASP A 31 -0.156 -4.802 -10.130 1.00 0.00 O ATOM 466 OD2 ASP A 31 -0.244 -6.949 -9.989 1.00 0.00 O ATOM 0 H ASP A 31 1.662 -5.810 -5.995 1.00 0.00 H new ATOM 0 HA ASP A 31 2.479 -6.490 -8.707 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.181 -6.647 -7.522 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.100 -4.898 -7.583 1.00 0.00 H new ATOM 471 N ILE A 32 2.761 -3.403 -7.827 1.00 0.00 N ATOM 472 CA ILE A 32 3.232 -2.076 -8.323 1.00 0.00 C ATOM 473 C ILE A 32 4.740 -1.939 -8.106 1.00 0.00 C ATOM 474 O ILE A 32 5.244 -0.864 -7.846 1.00 0.00 O ATOM 475 CB ILE A 32 2.469 -1.037 -7.495 1.00 0.00 C ATOM 476 CG1 ILE A 32 2.847 -1.169 -6.018 1.00 0.00 C ATOM 477 CG2 ILE A 32 0.965 -1.257 -7.656 1.00 0.00 C ATOM 478 CD1 ILE A 32 2.049 -0.155 -5.194 1.00 0.00 C ATOM 0 H ILE A 32 2.657 -3.476 -6.815 1.00 0.00 H new ATOM 0 HA ILE A 32 3.051 -1.949 -9.390 1.00 0.00 H new ATOM 0 HB ILE A 32 2.732 -0.039 -7.846 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.641 -2.181 -5.668 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.916 -0.998 -5.888 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.424 -0.517 -7.066 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.693 -1.154 -8.706 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.705 -2.257 -7.310 1.00 0.00 H new ATOM 0 HD11 ILE A 32 2.318 -0.249 -4.142 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.277 0.854 -5.538 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.983 -0.347 -5.314 1.00 0.00 H new ATOM 490 N ARG A 33 5.465 -3.020 -8.211 1.00 0.00 N ATOM 491 CA ARG A 33 6.942 -2.954 -8.010 1.00 0.00 C ATOM 492 C ARG A 33 7.272 -2.062 -6.810 1.00 0.00 C ATOM 493 O ARG A 33 8.029 -1.118 -6.914 1.00 0.00 O ATOM 494 CB ARG A 33 7.492 -2.348 -9.301 1.00 0.00 C ATOM 495 CG ARG A 33 7.605 -3.437 -10.370 1.00 0.00 C ATOM 496 CD ARG A 33 7.486 -2.806 -11.759 1.00 0.00 C ATOM 497 NE ARG A 33 8.334 -3.659 -12.639 1.00 0.00 N ATOM 498 CZ ARG A 33 8.229 -3.570 -13.939 1.00 0.00 C ATOM 499 NH1 ARG A 33 7.395 -2.719 -14.473 1.00 0.00 N ATOM 500 NH2 ARG A 33 8.964 -4.331 -14.703 1.00 0.00 N ATOM 0 H ARG A 33 5.098 -3.947 -8.427 1.00 0.00 H new ATOM 0 HA ARG A 33 7.376 -3.933 -7.805 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.836 -1.550 -9.648 1.00 0.00 H new ATOM 0 HB3 ARG A 33 8.469 -1.901 -9.118 1.00 0.00 H new ATOM 0 HG2 ARG A 33 8.559 -3.956 -10.276 1.00 0.00 H new ATOM 0 HG3 ARG A 33 6.822 -4.182 -10.229 1.00 0.00 H new ATOM 0 HD2 ARG A 33 6.451 -2.793 -12.100 1.00 0.00 H new ATOM 0 HD3 ARG A 33 7.834 -1.773 -11.755 1.00 0.00 H new ATOM 0 HE ARG A 33 8.998 -4.314 -12.226 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.824 -2.122 -13.876 1.00 0.00 H new ATOM 0 HH12 ARG A 33 7.315 -2.652 -15.488 1.00 0.00 H new ATOM 0 HH21 ARG A 33 9.618 -4.993 -14.285 1.00 0.00 H new ATOM 0 HH22 ARG A 33 8.884 -4.264 -15.718 1.00 0.00 H new ATOM 514 N MET A 34 6.707 -2.356 -5.671 1.00 0.00 N ATOM 515 CA MET A 34 6.983 -1.533 -4.461 1.00 0.00 C ATOM 516 C MET A 34 7.765 -2.354 -3.432 1.00 0.00 C ATOM 517 O MET A 34 8.248 -3.431 -3.722 1.00 0.00 O ATOM 518 CB MET A 34 5.604 -1.158 -3.920 1.00 0.00 C ATOM 519 CG MET A 34 5.386 0.349 -4.073 1.00 0.00 C ATOM 520 SD MET A 34 5.764 0.849 -5.771 1.00 0.00 S ATOM 521 CE MET A 34 6.829 2.255 -5.364 1.00 0.00 C ATOM 0 H MET A 34 6.064 -3.134 -5.527 1.00 0.00 H new ATOM 0 HA MET A 34 7.585 -0.652 -4.684 1.00 0.00 H new ATOM 0 HB2 MET A 34 4.830 -1.704 -4.459 1.00 0.00 H new ATOM 0 HB3 MET A 34 5.524 -1.443 -2.871 1.00 0.00 H new ATOM 0 HG2 MET A 34 4.355 0.604 -3.829 1.00 0.00 H new ATOM 0 HG3 MET A 34 6.022 0.891 -3.373 1.00 0.00 H new ATOM 0 HE1 MET A 34 7.182 2.722 -6.283 1.00 0.00 H new ATOM 0 HE2 MET A 34 6.264 2.983 -4.781 1.00 0.00 H new ATOM 0 HE3 MET A 34 7.683 1.908 -4.782 1.00 0.00 H new ATOM 531 N ASN A 35 7.896 -1.856 -2.233 1.00 0.00 N ATOM 532 CA ASN A 35 8.651 -2.610 -1.192 1.00 0.00 C ATOM 533 C ASN A 35 7.765 -2.848 0.034 1.00 0.00 C ATOM 534 O ASN A 35 7.693 -2.020 0.921 1.00 0.00 O ATOM 535 CB ASN A 35 9.837 -1.713 -0.837 1.00 0.00 C ATOM 536 CG ASN A 35 11.088 -2.213 -1.563 1.00 0.00 C ATOM 537 OD1 ASN A 35 11.284 -3.403 -1.711 1.00 0.00 O ATOM 538 ND2 ASN A 35 11.950 -1.347 -2.024 1.00 0.00 N ATOM 0 H ASN A 35 7.513 -0.961 -1.929 1.00 0.00 H new ATOM 0 HA ASN A 35 8.975 -3.590 -1.542 1.00 0.00 H new ATOM 0 HB2 ASN A 35 9.626 -0.682 -1.122 1.00 0.00 H new ATOM 0 HB3 ASN A 35 10.002 -1.719 0.240 1.00 0.00 H new ATOM 0 HD21 ASN A 35 12.788 -1.670 -2.508 1.00 0.00 H new ATOM 0 HD22 ASN A 35 11.785 -0.348 -1.900 1.00 0.00 H new ATOM 545 N PRO A 36 7.116 -3.979 0.036 1.00 0.00 N ATOM 546 CA PRO A 36 6.216 -4.344 1.157 1.00 0.00 C ATOM 547 C PRO A 36 7.018 -4.714 2.405 1.00 0.00 C ATOM 548 O PRO A 36 8.184 -5.046 2.322 1.00 0.00 O ATOM 549 CB PRO A 36 5.466 -5.562 0.633 1.00 0.00 C ATOM 550 CG PRO A 36 6.366 -6.154 -0.405 1.00 0.00 C ATOM 551 CD PRO A 36 7.160 -5.018 -0.999 1.00 0.00 C ATOM 0 HA PRO A 36 5.558 -3.525 1.449 1.00 0.00 H new ATOM 0 HB2 PRO A 36 5.263 -6.275 1.432 1.00 0.00 H new ATOM 0 HB3 PRO A 36 4.504 -5.279 0.206 1.00 0.00 H new ATOM 0 HG2 PRO A 36 7.029 -6.898 0.038 1.00 0.00 H new ATOM 0 HG3 PRO A 36 5.785 -6.662 -1.175 1.00 0.00 H new ATOM 0 HD2 PRO A 36 8.184 -5.319 -1.220 1.00 0.00 H new ATOM 0 HD3 PRO A 36 6.721 -4.670 -1.934 1.00 0.00 H new ATOM 559 N PRO A 37 6.350 -4.656 3.525 1.00 0.00 N ATOM 560 CA PRO A 37 6.993 -5.003 4.816 1.00 0.00 C ATOM 561 C PRO A 37 7.187 -6.518 4.911 1.00 0.00 C ATOM 562 O PRO A 37 6.385 -7.288 4.417 1.00 0.00 O ATOM 563 CB PRO A 37 5.988 -4.521 5.857 1.00 0.00 C ATOM 564 CG PRO A 37 4.669 -4.529 5.151 1.00 0.00 C ATOM 565 CD PRO A 37 4.948 -4.260 3.694 1.00 0.00 C ATOM 0 HA PRO A 37 7.978 -4.554 4.944 1.00 0.00 H new ATOM 0 HB2 PRO A 37 5.975 -5.178 6.727 1.00 0.00 H new ATOM 0 HB3 PRO A 37 6.238 -3.522 6.215 1.00 0.00 H new ATOM 0 HG2 PRO A 37 4.170 -5.490 5.277 1.00 0.00 H new ATOM 0 HG3 PRO A 37 4.006 -3.769 5.564 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.289 -4.839 3.047 1.00 0.00 H new ATOM 0 HD3 PRO A 37 4.797 -3.210 3.445 1.00 0.00 H new