USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 198 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 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.116 X(o=-0.12,f=-0.11) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.0263 K(o=-0.026,f=-0.54) USER MOD Single : A 18 LYS NZ :NH3+ -171:sc= 1.22 (180deg=1.16) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N CYS A 5 0.355 -5.198 -8.464 1.00 0.00 N ATOM 60 CA CYS A 5 -0.451 -6.410 -8.552 1.00 0.00 C ATOM 61 C CYS A 5 -1.863 -6.090 -9.035 1.00 0.00 C ATOM 62 O CYS A 5 -2.482 -6.883 -9.743 1.00 0.00 O ATOM 63 CB CYS A 5 -0.511 -7.107 -7.192 1.00 0.00 C ATOM 64 SG CYS A 5 0.818 -8.323 -6.921 1.00 0.00 S ATOM 0 HA CYS A 5 0.019 -7.078 -9.274 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.464 -6.353 -6.407 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.474 -7.609 -7.095 1.00 0.00 H new ATOM 69 N GLU A 6 -2.366 -4.922 -8.645 1.00 0.00 N ATOM 70 CA GLU A 6 -3.704 -4.498 -9.037 1.00 0.00 C ATOM 71 C GLU A 6 -3.815 -4.379 -10.554 1.00 0.00 C ATOM 72 O GLU A 6 -4.714 -4.952 -11.169 1.00 0.00 O ATOM 73 CB GLU A 6 -4.052 -3.159 -8.383 1.00 0.00 C ATOM 74 CG GLU A 6 -4.527 -3.289 -6.946 1.00 0.00 C ATOM 75 CD GLU A 6 -5.502 -2.196 -6.553 1.00 0.00 C ATOM 76 OE1 GLU A 6 -5.042 -1.104 -6.156 1.00 0.00 O ATOM 77 OE2 GLU A 6 -6.725 -2.432 -6.642 1.00 0.00 O ATOM 0 H GLU A 6 -1.867 -4.254 -8.058 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.411 -5.255 -8.696 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -3.175 -2.512 -8.410 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -4.828 -2.668 -8.970 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -5.002 -4.261 -6.811 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.666 -3.260 -6.278 1.00 0.00 H new ATOM 84 N ARG A 7 -2.894 -3.630 -11.152 1.00 0.00 N ATOM 85 CA ARG A 7 -2.888 -3.433 -12.596 1.00 0.00 C ATOM 86 C ARG A 7 -2.870 -4.773 -13.327 1.00 0.00 C ATOM 87 O ARG A 7 -3.649 -4.996 -14.253 1.00 0.00 O ATOM 88 CB ARG A 7 -1.677 -2.596 -13.014 1.00 0.00 C ATOM 89 CG ARG A 7 -2.046 -1.311 -13.737 1.00 0.00 C ATOM 90 CD ARG A 7 -2.322 -1.560 -15.211 1.00 0.00 C ATOM 91 NE ARG A 7 -1.112 -1.446 -16.021 1.00 0.00 N ATOM 92 CZ ARG A 7 -1.091 -1.615 -17.339 1.00 0.00 C ATOM 93 NH1 ARG A 7 -2.209 -1.904 -17.991 1.00 0.00 N ATOM 94 NH2 ARG A 7 0.049 -1.494 -18.006 1.00 0.00 N ATOM 0 H ARG A 7 -2.142 -3.150 -10.658 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.800 -2.901 -12.868 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -1.093 -2.349 -12.127 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -1.037 -3.196 -13.661 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.927 -0.870 -13.270 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -1.236 -0.589 -13.634 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.750 -2.555 -15.337 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.065 -0.846 -15.566 1.00 0.00 H new ATOM 0 HE ARG A 7 -0.235 -1.225 -15.549 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -3.087 -1.997 -17.481 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -2.191 -2.033 -19.003 1.00 0.00 H new ATOM 0 HH21 ARG A 7 0.910 -1.271 -17.507 1.00 0.00 H new ATOM 0 HH22 ARG A 7 0.064 -1.624 -19.018 1.00 0.00 H new ATOM 108 N MET A 8 -1.975 -5.660 -12.904 1.00 0.00 N ATOM 109 CA MET A 8 -1.856 -6.977 -13.518 1.00 0.00 C ATOM 110 C MET A 8 -3.110 -7.809 -13.267 1.00 0.00 C ATOM 111 O MET A 8 -3.502 -8.626 -14.100 1.00 0.00 O ATOM 112 CB MET A 8 -0.627 -7.708 -12.973 1.00 0.00 C ATOM 113 CG MET A 8 0.671 -6.943 -13.169 1.00 0.00 C ATOM 114 SD MET A 8 1.611 -7.522 -14.595 1.00 0.00 S ATOM 115 CE MET A 8 1.708 -6.021 -15.568 1.00 0.00 C ATOM 0 H MET A 8 -1.322 -5.491 -12.139 1.00 0.00 H new ATOM 0 HA MET A 8 -1.741 -6.840 -14.593 1.00 0.00 H new ATOM 0 HB2 MET A 8 -0.770 -7.899 -11.909 1.00 0.00 H new ATOM 0 HB3 MET A 8 -0.545 -8.678 -13.463 1.00 0.00 H new ATOM 0 HG2 MET A 8 0.448 -5.883 -13.292 1.00 0.00 H new ATOM 0 HG3 MET A 8 1.283 -7.038 -12.272 1.00 0.00 H new ATOM 0 HE1 MET A 8 2.262 -6.217 -16.486 1.00 0.00 H new ATOM 0 HE2 MET A 8 0.702 -5.683 -15.817 1.00 0.00 H new ATOM 0 HE3 MET A 8 2.219 -5.248 -14.994 1.00 0.00 H new ATOM 125 N CYS A 9 -3.734 -7.596 -12.113 1.00 0.00 N ATOM 126 CA CYS A 9 -4.943 -8.326 -11.752 1.00 0.00 C ATOM 127 C CYS A 9 -6.191 -7.558 -12.177 1.00 0.00 C ATOM 128 O CYS A 9 -7.298 -7.858 -11.731 1.00 0.00 O ATOM 129 CB CYS A 9 -4.978 -8.582 -10.243 1.00 0.00 C ATOM 130 SG CYS A 9 -3.778 -9.828 -9.673 1.00 0.00 S ATOM 0 H CYS A 9 -3.422 -6.924 -11.412 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.930 -9.281 -12.277 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.787 -7.644 -9.722 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.981 -8.904 -9.963 1.00 0.00 H new ATOM 135 N GLN A 10 -6.002 -6.566 -13.042 1.00 0.00 N ATOM 136 CA GLN A 10 -7.112 -5.755 -13.527 1.00 0.00 C ATOM 137 C GLN A 10 -8.183 -6.628 -14.174 1.00 0.00 C ATOM 138 O GLN A 10 -9.353 -6.250 -14.232 1.00 0.00 O ATOM 139 CB GLN A 10 -6.611 -4.715 -14.530 1.00 0.00 C ATOM 140 CG GLN A 10 -7.711 -3.826 -15.087 1.00 0.00 C ATOM 141 CD GLN A 10 -8.571 -3.212 -13.999 1.00 0.00 C ATOM 142 OE1 GLN A 10 -9.798 -3.303 -14.037 1.00 0.00 O ATOM 143 NE2 GLN A 10 -7.929 -2.582 -13.022 1.00 0.00 N ATOM 0 H GLN A 10 -5.091 -6.305 -13.421 1.00 0.00 H new ATOM 0 HA GLN A 10 -7.554 -5.242 -12.673 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -5.860 -4.090 -14.047 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -6.117 -5.227 -15.355 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -7.264 -3.031 -15.683 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -8.341 -4.411 -15.757 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -6.910 -2.531 -13.031 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -8.455 -2.149 -12.263 1.00 0.00 H new ATOM 152 N ARG A 11 -7.774 -7.795 -14.659 1.00 0.00 N ATOM 153 CA ARG A 11 -8.698 -8.721 -15.303 1.00 0.00 C ATOM 154 C ARG A 11 -9.811 -9.133 -14.344 1.00 0.00 C ATOM 155 O ARG A 11 -10.976 -9.226 -14.733 1.00 0.00 O ATOM 156 CB ARG A 11 -7.950 -9.961 -15.795 1.00 0.00 C ATOM 157 CG ARG A 11 -7.173 -10.678 -14.703 1.00 0.00 C ATOM 158 CD ARG A 11 -5.986 -11.440 -15.273 1.00 0.00 C ATOM 159 NE ARG A 11 -4.948 -10.542 -15.771 1.00 0.00 N ATOM 160 CZ ARG A 11 -3.761 -10.958 -16.199 1.00 0.00 C ATOM 161 NH1 ARG A 11 -3.464 -12.250 -16.190 1.00 0.00 N ATOM 162 NH2 ARG A 11 -2.868 -10.080 -16.638 1.00 0.00 N ATOM 0 H ARG A 11 -6.809 -8.122 -14.618 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.147 -8.213 -16.157 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.666 -10.655 -16.235 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.261 -9.668 -16.587 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -6.823 -9.953 -13.968 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.833 -11.369 -14.179 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.567 -12.087 -14.503 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -6.325 -12.087 -16.082 1.00 0.00 H new ATOM 0 HE ARG A 11 -5.145 -9.541 -15.791 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.148 -12.928 -15.854 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.552 -12.566 -16.519 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.093 -9.085 -16.647 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.957 -10.400 -16.966 1.00 0.00 H new ATOM 176 N TYR A 12 -9.445 -9.377 -13.091 1.00 0.00 N ATOM 177 CA TYR A 12 -10.412 -9.782 -12.077 1.00 0.00 C ATOM 178 C TYR A 12 -11.139 -8.569 -11.503 1.00 0.00 C ATOM 179 O TYR A 12 -10.616 -7.873 -10.632 1.00 0.00 O ATOM 180 CB TYR A 12 -9.714 -10.551 -10.955 1.00 0.00 C ATOM 181 CG TYR A 12 -8.688 -11.546 -11.449 1.00 0.00 C ATOM 182 CD1 TYR A 12 -9.068 -12.647 -12.207 1.00 0.00 C ATOM 183 CD2 TYR A 12 -7.339 -11.384 -11.158 1.00 0.00 C ATOM 184 CE1 TYR A 12 -8.134 -13.558 -12.660 1.00 0.00 C ATOM 185 CE2 TYR A 12 -6.398 -12.290 -11.609 1.00 0.00 C ATOM 186 CZ TYR A 12 -6.800 -13.375 -12.359 1.00 0.00 C ATOM 187 OH TYR A 12 -5.866 -14.280 -12.809 1.00 0.00 O ATOM 0 H TYR A 12 -8.486 -9.302 -12.753 1.00 0.00 H new ATOM 0 HA TYR A 12 -11.147 -10.433 -12.551 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -9.226 -9.840 -10.288 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -10.464 -11.078 -10.366 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -10.111 -12.793 -12.446 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -7.021 -10.536 -10.570 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -8.446 -14.409 -13.247 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -5.353 -12.149 -11.375 1.00 0.00 H new ATOM 0 HH TYR A 12 -4.974 -14.005 -12.511 1.00 0.00 H new ATOM 197 N HIS A 13 -12.348 -8.323 -11.997 1.00 0.00 N ATOM 198 CA HIS A 13 -13.148 -7.196 -11.533 1.00 0.00 C ATOM 199 C HIS A 13 -14.128 -7.635 -10.448 1.00 0.00 C ATOM 200 O HIS A 13 -15.193 -7.040 -10.282 1.00 0.00 O ATOM 201 CB HIS A 13 -13.910 -6.569 -12.701 1.00 0.00 C ATOM 202 CG HIS A 13 -14.173 -5.105 -12.527 1.00 0.00 C ATOM 203 ND1 HIS A 13 -14.193 -4.484 -11.296 1.00 0.00 N ATOM 204 CD2 HIS A 13 -14.427 -4.137 -13.438 1.00 0.00 C ATOM 205 CE1 HIS A 13 -14.449 -3.198 -11.457 1.00 0.00 C ATOM 206 NE2 HIS A 13 -14.595 -2.961 -12.748 1.00 0.00 N ATOM 0 H HIS A 13 -12.795 -8.889 -12.718 1.00 0.00 H new ATOM 0 HA HIS A 13 -12.472 -6.453 -11.109 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -13.342 -6.721 -13.619 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -14.860 -7.088 -12.825 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -14.487 -4.265 -14.509 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -14.526 -2.465 -10.667 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -14.799 -2.053 -13.165 1.00 0.00 H new ATOM 214 N ASP A 14 -13.761 -8.679 -9.714 1.00 0.00 N ATOM 215 CA ASP A 14 -14.607 -9.198 -8.645 1.00 0.00 C ATOM 216 C ASP A 14 -13.774 -9.559 -7.419 1.00 0.00 C ATOM 217 O ASP A 14 -12.700 -10.150 -7.538 1.00 0.00 O ATOM 218 CB ASP A 14 -15.382 -10.425 -9.129 1.00 0.00 C ATOM 219 CG ASP A 14 -16.508 -10.061 -10.077 1.00 0.00 C ATOM 220 OD1 ASP A 14 -17.615 -9.749 -9.590 1.00 0.00 O ATOM 221 OD2 ASP A 14 -16.282 -10.088 -11.304 1.00 0.00 O ATOM 0 H ASP A 14 -12.883 -9.183 -9.839 1.00 0.00 H new ATOM 0 HA ASP A 14 -15.315 -8.418 -8.364 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -14.697 -11.110 -9.629 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -15.792 -10.955 -8.269 1.00 0.00 H new ATOM 226 N ARG A 15 -14.275 -9.198 -6.243 1.00 0.00 N ATOM 227 CA ARG A 15 -13.576 -9.481 -4.995 1.00 0.00 C ATOM 228 C ARG A 15 -13.268 -10.971 -4.871 1.00 0.00 C ATOM 229 O ARG A 15 -12.321 -11.364 -4.189 1.00 0.00 O ATOM 230 CB ARG A 15 -14.414 -9.021 -3.800 1.00 0.00 C ATOM 231 CG ARG A 15 -15.559 -9.961 -3.462 1.00 0.00 C ATOM 232 CD ARG A 15 -16.354 -9.463 -2.265 1.00 0.00 C ATOM 233 NE ARG A 15 -17.085 -10.542 -1.606 1.00 0.00 N ATOM 234 CZ ARG A 15 -18.196 -11.082 -2.095 1.00 0.00 C ATOM 235 NH1 ARG A 15 -18.700 -10.647 -3.241 1.00 0.00 N ATOM 236 NH2 ARG A 15 -18.805 -12.061 -1.437 1.00 0.00 N ATOM 0 H ARG A 15 -15.163 -8.709 -6.128 1.00 0.00 H new ATOM 0 HA ARG A 15 -12.635 -8.932 -5.002 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -13.766 -8.923 -2.929 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -14.818 -8.031 -4.010 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -16.219 -10.057 -4.324 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -15.165 -10.955 -3.250 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -15.678 -8.994 -1.550 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -17.056 -8.695 -2.590 1.00 0.00 H new ATOM 0 HE ARG A 15 -16.723 -10.900 -0.722 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -18.235 -9.896 -3.750 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -19.553 -11.064 -3.614 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -18.420 -12.399 -0.555 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -19.658 -12.475 -1.813 1.00 0.00 H new ATOM 250 N ARG A 16 -14.074 -11.794 -5.533 1.00 0.00 N ATOM 251 CA ARG A 16 -13.888 -13.239 -5.496 1.00 0.00 C ATOM 252 C ARG A 16 -12.563 -13.634 -6.141 1.00 0.00 C ATOM 253 O ARG A 16 -11.669 -14.154 -5.476 1.00 0.00 O ATOM 254 CB ARG A 16 -15.045 -13.942 -6.209 1.00 0.00 C ATOM 255 CG ARG A 16 -16.414 -13.409 -5.820 1.00 0.00 C ATOM 256 CD ARG A 16 -17.530 -14.221 -6.458 1.00 0.00 C ATOM 257 NE ARG A 16 -18.848 -13.810 -5.981 1.00 0.00 N ATOM 258 CZ ARG A 16 -19.446 -12.684 -6.354 1.00 0.00 C ATOM 259 NH1 ARG A 16 -18.847 -11.861 -7.204 1.00 0.00 N ATOM 260 NH2 ARG A 16 -20.646 -12.379 -5.876 1.00 0.00 N ATOM 0 H ARG A 16 -14.862 -11.485 -6.102 1.00 0.00 H new ATOM 0 HA ARG A 16 -13.871 -13.551 -4.452 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -14.916 -13.835 -7.286 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -15.003 -15.008 -5.987 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -16.520 -13.432 -4.735 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -16.500 -12.366 -6.126 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -17.486 -14.109 -7.541 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -17.379 -15.278 -6.240 1.00 0.00 H new ATOM 0 HE ARG A 16 -19.336 -14.421 -5.326 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -17.925 -12.092 -7.573 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -19.309 -10.997 -7.489 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -21.110 -13.009 -5.222 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -21.105 -11.514 -6.163 1.00 0.00 H new ATOM 274 N GLU A 17 -12.447 -13.384 -7.442 1.00 0.00 N ATOM 275 CA GLU A 17 -11.232 -13.715 -8.177 1.00 0.00 C ATOM 276 C GLU A 17 -10.034 -12.948 -7.622 1.00 0.00 C ATOM 277 O GLU A 17 -8.888 -13.374 -7.766 1.00 0.00 O ATOM 278 CB GLU A 17 -11.407 -13.401 -9.664 1.00 0.00 C ATOM 279 CG GLU A 17 -12.316 -14.380 -10.389 1.00 0.00 C ATOM 280 CD GLU A 17 -11.707 -15.764 -10.507 1.00 0.00 C ATOM 281 OE1 GLU A 17 -10.545 -15.865 -10.952 1.00 0.00 O ATOM 282 OE2 GLU A 17 -12.394 -16.745 -10.153 1.00 0.00 O ATOM 0 H GLU A 17 -13.179 -12.954 -8.008 1.00 0.00 H new ATOM 0 HA GLU A 17 -11.046 -14.782 -8.058 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -11.813 -12.395 -9.769 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -10.429 -13.402 -10.145 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -13.266 -14.449 -9.859 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -12.535 -13.997 -11.386 1.00 0.00 H new ATOM 289 N LYS A 18 -10.309 -11.813 -6.988 1.00 0.00 N ATOM 290 CA LYS A 18 -9.256 -10.985 -6.411 1.00 0.00 C ATOM 291 C LYS A 18 -8.553 -11.716 -5.271 1.00 0.00 C ATOM 292 O LYS A 18 -7.387 -11.452 -4.976 1.00 0.00 O ATOM 293 CB LYS A 18 -9.839 -9.665 -5.902 1.00 0.00 C ATOM 294 CG LYS A 18 -8.806 -8.561 -5.753 1.00 0.00 C ATOM 295 CD LYS A 18 -8.907 -7.548 -6.882 1.00 0.00 C ATOM 296 CE LYS A 18 -8.300 -8.086 -8.169 1.00 0.00 C ATOM 297 NZ LYS A 18 -8.043 -7.001 -9.156 1.00 0.00 N ATOM 0 H LYS A 18 -11.252 -11.445 -6.861 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.524 -10.775 -7.191 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.617 -9.332 -6.589 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.317 -9.836 -4.937 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -8.946 -8.057 -4.797 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -7.806 -8.996 -5.741 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.953 -7.293 -7.051 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -8.397 -6.629 -6.594 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.366 -8.600 -7.943 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.972 -8.824 -8.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.774 -7.419 -10.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.904 -6.430 -9.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.271 -6.395 -8.812 1.00 0.00 H new ATOM 311 N LYS A 19 -9.269 -12.636 -4.634 1.00 0.00 N ATOM 312 CA LYS A 19 -8.714 -13.407 -3.528 1.00 0.00 C ATOM 313 C LYS A 19 -7.422 -14.103 -3.944 1.00 0.00 C ATOM 314 O LYS A 19 -6.371 -13.892 -3.339 1.00 0.00 O ATOM 315 CB LYS A 19 -9.730 -14.444 -3.041 1.00 0.00 C ATOM 316 CG LYS A 19 -10.921 -13.836 -2.322 1.00 0.00 C ATOM 317 CD LYS A 19 -10.532 -13.297 -0.956 1.00 0.00 C ATOM 318 CE LYS A 19 -10.159 -14.419 0.001 1.00 0.00 C ATOM 319 NZ LYS A 19 -10.080 -13.944 1.410 1.00 0.00 N ATOM 0 H LYS A 19 -10.236 -12.866 -4.865 1.00 0.00 H new ATOM 0 HA LYS A 19 -8.489 -12.717 -2.714 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -10.087 -15.020 -3.895 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.230 -15.144 -2.371 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -11.340 -13.031 -2.926 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -11.702 -14.588 -2.208 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.691 -12.612 -1.060 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -11.361 -12.724 -0.541 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.896 -15.218 -0.072 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.199 -14.843 -0.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -9.823 -14.738 2.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.358 -13.199 1.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -11.003 -13.563 1.700 1.00 0.00 H new ATOM 333 N GLN A 20 -7.508 -14.930 -4.981 1.00 0.00 N ATOM 334 CA GLN A 20 -6.345 -15.656 -5.477 1.00 0.00 C ATOM 335 C GLN A 20 -5.205 -14.697 -5.805 1.00 0.00 C ATOM 336 O GLN A 20 -4.033 -15.017 -5.604 1.00 0.00 O ATOM 337 CB GLN A 20 -6.716 -16.469 -6.718 1.00 0.00 C ATOM 338 CG GLN A 20 -7.688 -17.603 -6.434 1.00 0.00 C ATOM 339 CD GLN A 20 -7.018 -18.795 -5.780 1.00 0.00 C ATOM 340 OE1 GLN A 20 -6.332 -19.576 -6.440 1.00 0.00 O ATOM 341 NE2 GLN A 20 -7.214 -18.942 -4.475 1.00 0.00 N ATOM 0 H GLN A 20 -8.370 -15.114 -5.494 1.00 0.00 H new ATOM 0 HA GLN A 20 -6.010 -16.336 -4.693 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -7.155 -15.803 -7.461 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.808 -16.882 -7.157 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -8.486 -17.239 -5.787 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -8.154 -17.920 -7.367 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -7.790 -18.271 -3.967 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -6.788 -19.726 -3.981 1.00 0.00 H new ATOM 350 N CYS A 21 -5.556 -13.520 -6.312 1.00 0.00 N ATOM 351 CA CYS A 21 -4.563 -12.514 -6.669 1.00 0.00 C ATOM 352 C CYS A 21 -3.830 -12.009 -5.430 1.00 0.00 C ATOM 353 O CYS A 21 -2.604 -11.898 -5.424 1.00 0.00 O ATOM 354 CB CYS A 21 -5.231 -11.342 -7.392 1.00 0.00 C ATOM 355 SG CYS A 21 -4.122 -9.931 -7.703 1.00 0.00 S ATOM 0 H CYS A 21 -6.521 -13.239 -6.485 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.836 -12.978 -7.336 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.628 -11.695 -8.344 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -6.080 -11.000 -6.800 1.00 0.00 H new ATOM 360 N MET A 22 -4.589 -11.705 -4.382 1.00 0.00 N ATOM 361 CA MET A 22 -4.012 -11.214 -3.137 1.00 0.00 C ATOM 362 C MET A 22 -3.054 -12.240 -2.540 1.00 0.00 C ATOM 363 O MET A 22 -1.945 -11.903 -2.126 1.00 0.00 O ATOM 364 CB MET A 22 -5.117 -10.885 -2.132 1.00 0.00 C ATOM 365 CG MET A 22 -5.944 -9.669 -2.514 1.00 0.00 C ATOM 366 SD MET A 22 -5.236 -8.127 -1.903 1.00 0.00 S ATOM 367 CE MET A 22 -4.846 -7.300 -3.443 1.00 0.00 C ATOM 0 H MET A 22 -5.605 -11.790 -4.371 1.00 0.00 H new ATOM 0 HA MET A 22 -3.451 -10.306 -3.359 1.00 0.00 H new ATOM 0 HB2 MET A 22 -5.777 -11.747 -2.035 1.00 0.00 H new ATOM 0 HB3 MET A 22 -4.668 -10.716 -1.153 1.00 0.00 H new ATOM 0 HG2 MET A 22 -6.030 -9.620 -3.599 1.00 0.00 H new ATOM 0 HG3 MET A 22 -6.954 -9.782 -2.119 1.00 0.00 H new ATOM 0 HE1 MET A 22 -4.399 -6.329 -3.231 1.00 0.00 H new ATOM 0 HE2 MET A 22 -4.143 -7.906 -4.014 1.00 0.00 H new ATOM 0 HE3 MET A 22 -5.759 -7.161 -4.023 1.00 0.00 H new ATOM 377 N LYS A 23 -3.490 -13.495 -2.497 1.00 0.00 N ATOM 378 CA LYS A 23 -2.672 -14.572 -1.952 1.00 0.00 C ATOM 379 C LYS A 23 -1.372 -14.719 -2.737 1.00 0.00 C ATOM 380 O LYS A 23 -0.313 -14.964 -2.162 1.00 0.00 O ATOM 381 CB LYS A 23 -3.447 -15.891 -1.976 1.00 0.00 C ATOM 382 CG LYS A 23 -4.643 -15.911 -1.040 1.00 0.00 C ATOM 383 CD LYS A 23 -4.925 -17.313 -0.526 1.00 0.00 C ATOM 384 CE LYS A 23 -5.352 -18.243 -1.651 1.00 0.00 C ATOM 385 NZ LYS A 23 -5.863 -19.543 -1.132 1.00 0.00 N ATOM 0 H LYS A 23 -4.406 -13.791 -2.834 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.426 -14.321 -0.920 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.789 -16.083 -2.993 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.772 -16.704 -1.707 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.458 -15.244 -0.198 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.521 -15.530 -1.562 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.033 -17.711 -0.042 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.708 -17.273 0.232 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -6.126 -17.760 -2.247 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.506 -18.424 -2.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.144 -20.149 -1.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.116 -20.016 -0.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -6.686 -19.373 -0.520 1.00 0.00 H new ATOM 399 N GLY A 24 -1.461 -14.565 -4.055 1.00 0.00 N ATOM 400 CA GLY A 24 -0.285 -14.683 -4.896 1.00 0.00 C ATOM 401 C GLY A 24 0.646 -13.494 -4.762 1.00 0.00 C ATOM 402 O GLY A 24 1.853 -13.613 -4.975 1.00 0.00 O ATOM 0 H GLY A 24 -2.327 -14.361 -4.555 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.254 -15.594 -4.635 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -0.595 -14.782 -5.936 1.00 0.00 H new ATOM 406 N CYS A 25 0.085 -12.342 -4.408 1.00 0.00 N ATOM 407 CA CYS A 25 0.871 -11.125 -4.247 1.00 0.00 C ATOM 408 C CYS A 25 1.494 -11.060 -2.856 1.00 0.00 C ATOM 409 O CYS A 25 2.192 -10.103 -2.521 1.00 0.00 O ATOM 410 CB CYS A 25 -0.003 -9.893 -4.485 1.00 0.00 C ATOM 411 SG CYS A 25 0.934 -8.382 -4.885 1.00 0.00 S ATOM 0 H CYS A 25 -0.912 -12.226 -4.227 1.00 0.00 H new ATOM 0 HA CYS A 25 1.673 -11.140 -4.985 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.696 -10.104 -5.299 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.604 -9.710 -3.594 1.00 0.00 H new ATOM 416 N ARG A 26 1.238 -12.086 -2.050 1.00 0.00 N ATOM 417 CA ARG A 26 1.772 -12.145 -0.695 1.00 0.00 C ATOM 418 C ARG A 26 3.210 -12.654 -0.700 1.00 0.00 C ATOM 419 O ARG A 26 3.840 -12.775 0.351 1.00 0.00 O ATOM 420 CB ARG A 26 0.902 -13.050 0.180 1.00 0.00 C ATOM 421 CG ARG A 26 0.227 -12.319 1.329 1.00 0.00 C ATOM 422 CD ARG A 26 0.773 -12.771 2.674 1.00 0.00 C ATOM 423 NE ARG A 26 1.790 -11.857 3.187 1.00 0.00 N ATOM 424 CZ ARG A 26 1.513 -10.662 3.698 1.00 0.00 C ATOM 425 NH1 ARG A 26 0.258 -10.240 3.763 1.00 0.00 N ATOM 426 NH2 ARG A 26 2.493 -9.887 4.145 1.00 0.00 N ATOM 0 H ARG A 26 0.664 -12.887 -2.312 1.00 0.00 H new ATOM 0 HA ARG A 26 1.763 -11.136 -0.283 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.138 -13.517 -0.442 1.00 0.00 H new ATOM 0 HB3 ARG A 26 1.519 -13.853 0.584 1.00 0.00 H new ATOM 0 HG2 ARG A 26 0.377 -11.245 1.217 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -0.848 -12.496 1.293 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -0.045 -12.843 3.391 1.00 0.00 H new ATOM 0 HD3 ARG A 26 1.199 -13.769 2.575 1.00 0.00 H new ATOM 0 HE ARG A 26 2.766 -12.152 3.151 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -0.498 -10.833 3.420 1.00 0.00 H new ATOM 0 HH12 ARG A 26 0.048 -9.322 4.156 1.00 0.00 H new ATOM 0 HH21 ARG A 26 3.460 -10.208 4.096 1.00 0.00 H new ATOM 0 HH22 ARG A 26 2.279 -8.970 4.537 1.00 0.00 H new ATOM 440 N TYR A 27 3.724 -12.951 -1.888 1.00 0.00 N ATOM 441 CA TYR A 27 5.086 -13.449 -2.030 1.00 0.00 C ATOM 442 C TYR A 27 6.084 -12.297 -2.095 1.00 0.00 C ATOM 443 O TYR A 27 6.993 -12.200 -1.271 1.00 0.00 O ATOM 444 CB TYR A 27 5.208 -14.315 -3.285 1.00 0.00 C ATOM 445 CG TYR A 27 4.667 -15.716 -3.109 1.00 0.00 C ATOM 446 CD1 TYR A 27 3.339 -15.931 -2.761 1.00 0.00 C ATOM 447 CD2 TYR A 27 5.483 -16.825 -3.292 1.00 0.00 C ATOM 448 CE1 TYR A 27 2.841 -17.209 -2.598 1.00 0.00 C ATOM 449 CE2 TYR A 27 4.993 -18.107 -3.133 1.00 0.00 C ATOM 450 CZ TYR A 27 3.672 -18.294 -2.786 1.00 0.00 C ATOM 451 OH TYR A 27 3.179 -19.568 -2.626 1.00 0.00 O ATOM 0 H TYR A 27 3.217 -12.855 -2.768 1.00 0.00 H new ATOM 0 HA TYR A 27 5.316 -14.056 -1.154 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.677 -13.830 -4.104 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.257 -14.373 -3.575 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.685 -15.084 -2.615 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.519 -16.683 -3.563 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.807 -17.358 -2.325 1.00 0.00 H new ATOM 0 HE2 TYR A 27 5.641 -18.958 -3.280 1.00 0.00 H new ATOM 0 HH TYR A 27 3.892 -20.218 -2.796 1.00 0.00 H new