USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 206 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 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 173:sc= -1.24 (180deg=-1.31) USER MOD Single : A 10 HIS : no HD1:sc= -0.203 K(o=-0.2,f=-0.93) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot -133:sc= 0.0409 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 48 N CYS A 4 -6.265 3.601 -3.394 1.00 0.00 N ATOM 49 CA CYS A 4 -5.216 2.660 -3.015 1.00 0.00 C ATOM 50 C CYS A 4 -4.826 1.774 -4.196 1.00 0.00 C ATOM 51 O CYS A 4 -5.546 1.701 -5.192 1.00 0.00 O ATOM 52 CB CYS A 4 -5.677 1.795 -1.841 1.00 0.00 C ATOM 53 SG CYS A 4 -6.387 2.735 -0.449 1.00 0.00 S ATOM 0 HA CYS A 4 -4.340 3.234 -2.711 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.420 1.083 -2.200 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.829 1.215 -1.477 1.00 0.00 H new ATOM 58 N TYR A 5 -3.683 1.101 -4.076 1.00 0.00 N ATOM 59 CA TYR A 5 -3.194 0.222 -5.135 1.00 0.00 C ATOM 60 C TYR A 5 -2.519 -1.017 -4.551 1.00 0.00 C ATOM 61 O TYR A 5 -1.963 -0.974 -3.453 1.00 0.00 O ATOM 62 CB TYR A 5 -2.207 0.972 -6.033 1.00 0.00 C ATOM 63 CG TYR A 5 -2.806 2.175 -6.726 1.00 0.00 C ATOM 64 CD1 TYR A 5 -3.499 2.036 -7.923 1.00 0.00 C ATOM 65 CD2 TYR A 5 -2.678 3.447 -6.186 1.00 0.00 C ATOM 66 CE1 TYR A 5 -4.047 3.132 -8.560 1.00 0.00 C ATOM 67 CE2 TYR A 5 -3.224 4.549 -6.818 1.00 0.00 C ATOM 68 CZ TYR A 5 -3.908 4.385 -8.004 1.00 0.00 C ATOM 69 OH TYR A 5 -4.452 5.480 -8.638 1.00 0.00 O ATOM 0 H TYR A 5 -3.079 1.148 -3.256 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.051 -0.097 -5.728 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -1.357 1.296 -5.432 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.821 0.285 -6.786 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -3.611 1.055 -8.362 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.143 3.578 -5.257 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -4.582 3.008 -9.490 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -3.115 5.533 -6.385 1.00 0.00 H new ATOM 0 HH TYR A 5 -4.266 6.287 -8.115 1.00 0.00 H new ATOM 79 N CYS A 6 -2.573 -2.117 -5.296 1.00 0.00 N ATOM 80 CA CYS A 6 -1.965 -3.372 -4.864 1.00 0.00 C ATOM 81 C CYS A 6 -0.481 -3.404 -5.217 1.00 0.00 C ATOM 82 O CYS A 6 -0.115 -3.590 -6.378 1.00 0.00 O ATOM 83 CB CYS A 6 -2.683 -4.557 -5.516 1.00 0.00 C ATOM 84 SG CYS A 6 -1.877 -6.166 -5.237 1.00 0.00 S ATOM 0 H CYS A 6 -3.033 -2.165 -6.205 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.064 -3.446 -3.781 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.703 -4.604 -5.134 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.752 -4.379 -6.589 1.00 0.00 H new ATOM 89 N ARG A 7 0.369 -3.222 -4.211 1.00 0.00 N ATOM 90 CA ARG A 7 1.814 -3.228 -4.420 1.00 0.00 C ATOM 91 C ARG A 7 2.402 -4.609 -4.149 1.00 0.00 C ATOM 92 O ARG A 7 1.739 -5.477 -3.579 1.00 0.00 O ATOM 93 CB ARG A 7 2.487 -2.185 -3.525 1.00 0.00 C ATOM 94 CG ARG A 7 2.083 -0.755 -3.843 1.00 0.00 C ATOM 95 CD ARG A 7 2.647 -0.301 -5.179 1.00 0.00 C ATOM 96 NE ARG A 7 2.460 1.130 -5.393 1.00 0.00 N ATOM 97 CZ ARG A 7 3.289 1.881 -6.110 1.00 0.00 C ATOM 98 NH1 ARG A 7 4.356 1.336 -6.678 1.00 0.00 N ATOM 99 NH2 ARG A 7 3.053 3.176 -6.259 1.00 0.00 N ATOM 0 H ARG A 7 0.083 -3.069 -3.244 1.00 0.00 H new ATOM 0 HA ARG A 7 2.003 -2.975 -5.463 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.242 -2.400 -2.485 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.569 -2.278 -3.624 1.00 0.00 H new ATOM 0 HG2 ARG A 7 0.996 -0.678 -3.861 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.436 -0.092 -3.053 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.710 -0.538 -5.223 1.00 0.00 H new ATOM 0 HD3 ARG A 7 2.163 -0.854 -5.984 1.00 0.00 H new ATOM 0 HE ARG A 7 1.648 1.579 -4.969 1.00 0.00 H new ATOM 0 HH11 ARG A 7 4.541 0.339 -6.565 1.00 0.00 H new ATOM 0 HH12 ARG A 7 4.992 1.913 -7.228 1.00 0.00 H new ATOM 0 HH21 ARG A 7 2.233 3.599 -5.823 1.00 0.00 H new ATOM 0 HH22 ARG A 7 3.691 3.751 -6.810 1.00 0.00 H new ATOM 113 N LYS A 8 3.651 -4.805 -4.563 1.00 0.00 N ATOM 114 CA LYS A 8 4.333 -6.081 -4.370 1.00 0.00 C ATOM 115 C LYS A 8 5.731 -5.872 -3.795 1.00 0.00 C ATOM 116 O LYS A 8 6.687 -5.634 -4.535 1.00 0.00 O ATOM 117 CB LYS A 8 4.424 -6.836 -5.698 1.00 0.00 C ATOM 118 CG LYS A 8 5.128 -8.180 -5.592 1.00 0.00 C ATOM 119 CD LYS A 8 5.439 -8.751 -6.966 1.00 0.00 C ATOM 120 CE LYS A 8 6.194 -10.067 -6.869 1.00 0.00 C ATOM 121 NZ LYS A 8 5.371 -11.133 -6.234 1.00 0.00 N ATOM 0 H LYS A 8 4.212 -4.095 -5.035 1.00 0.00 H new ATOM 0 HA LYS A 8 3.754 -6.671 -3.660 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.418 -6.993 -6.086 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.952 -6.216 -6.423 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.052 -8.065 -5.026 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.500 -8.879 -5.039 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.510 -8.904 -7.516 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.031 -8.033 -7.533 1.00 0.00 H new ATOM 0 HE2 LYS A 8 6.496 -10.387 -7.866 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.107 -9.920 -6.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.874 -12.041 -6.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.204 -10.894 -5.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.460 -11.209 -6.729 1.00 0.00 H new ATOM 135 N GLY A 9 5.843 -5.960 -2.473 1.00 0.00 N ATOM 136 CA GLY A 9 7.131 -5.785 -1.827 1.00 0.00 C ATOM 137 C GLY A 9 7.203 -4.520 -0.992 1.00 0.00 C ATOM 138 O GLY A 9 7.046 -4.566 0.227 1.00 0.00 O ATOM 0 H GLY A 9 5.067 -6.149 -1.839 1.00 0.00 H new ATOM 0 HA2 GLY A 9 7.333 -6.647 -1.191 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.913 -5.759 -2.586 1.00 0.00 H new ATOM 142 N HIS A 10 7.440 -3.389 -1.652 1.00 0.00 N ATOM 143 CA HIS A 10 7.544 -2.110 -0.959 1.00 0.00 C ATOM 144 C HIS A 10 6.911 -0.990 -1.783 1.00 0.00 C ATOM 145 O HIS A 10 7.147 -0.885 -2.987 1.00 0.00 O ATOM 146 CB HIS A 10 9.014 -1.788 -0.679 1.00 0.00 C ATOM 147 CG HIS A 10 9.215 -0.829 0.451 1.00 0.00 C ATOM 148 ND1 HIS A 10 9.432 -1.235 1.751 1.00 0.00 N ATOM 149 CD2 HIS A 10 9.238 0.525 0.473 1.00 0.00 C ATOM 150 CE1 HIS A 10 9.578 -0.174 2.523 1.00 0.00 C ATOM 151 NE2 HIS A 10 9.466 0.905 1.772 1.00 0.00 N ATOM 0 H HIS A 10 7.563 -3.333 -2.663 1.00 0.00 H new ATOM 0 HA HIS A 10 7.005 -2.185 -0.015 1.00 0.00 H new ATOM 0 HB2 HIS A 10 9.544 -2.714 -0.456 1.00 0.00 H new ATOM 0 HB3 HIS A 10 9.464 -1.373 -1.581 1.00 0.00 H new ATOM 0 HD2 HIS A 10 9.102 1.182 -0.373 1.00 0.00 H new ATOM 0 HE1 HIS A 10 9.758 -0.187 3.588 1.00 0.00 H new ATOM 0 HE2 HIS A 10 9.537 1.867 2.104 1.00 0.00 H new ATOM 160 N CYS A 11 6.109 -0.156 -1.125 1.00 0.00 N ATOM 161 CA CYS A 11 5.443 0.956 -1.797 1.00 0.00 C ATOM 162 C CYS A 11 6.175 2.271 -1.536 1.00 0.00 C ATOM 163 O CYS A 11 7.090 2.332 -0.715 1.00 0.00 O ATOM 164 CB CYS A 11 3.990 1.071 -1.329 1.00 0.00 C ATOM 165 SG CYS A 11 3.004 2.302 -2.244 1.00 0.00 S ATOM 0 H CYS A 11 5.905 -0.229 -0.128 1.00 0.00 H new ATOM 0 HA CYS A 11 5.459 0.757 -2.868 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.512 0.096 -1.424 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.981 1.329 -0.270 1.00 0.00 H new ATOM 170 N LYS A 12 5.764 3.321 -2.239 1.00 0.00 N ATOM 171 CA LYS A 12 6.377 4.636 -2.085 1.00 0.00 C ATOM 172 C LYS A 12 6.129 5.199 -0.688 1.00 0.00 C ATOM 173 O LYS A 12 6.958 5.033 0.208 1.00 0.00 O ATOM 174 CB LYS A 12 5.859 5.604 -3.157 1.00 0.00 C ATOM 175 CG LYS A 12 4.476 5.256 -3.695 1.00 0.00 C ATOM 176 CD LYS A 12 4.069 6.178 -4.835 1.00 0.00 C ATOM 177 CE LYS A 12 3.857 7.606 -4.354 1.00 0.00 C ATOM 178 NZ LYS A 12 3.426 8.505 -5.460 1.00 0.00 N ATOM 0 H LYS A 12 5.008 3.287 -2.922 1.00 0.00 H new ATOM 0 HA LYS A 12 7.453 4.521 -2.215 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.832 6.611 -2.739 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.566 5.622 -3.987 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.470 4.223 -4.042 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.744 5.326 -2.891 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.838 6.164 -5.607 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.152 5.808 -5.293 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.106 7.616 -3.564 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.782 7.984 -3.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.292 9.468 -5.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.154 8.516 -6.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.530 8.159 -5.859 1.00 0.00 H new ATOM 192 N ARG A 13 4.992 5.863 -0.500 1.00 0.00 N ATOM 193 CA ARG A 13 4.660 6.441 0.795 1.00 0.00 C ATOM 194 C ARG A 13 3.219 6.122 1.185 1.00 0.00 C ATOM 195 O ARG A 13 2.285 6.800 0.753 1.00 0.00 O ATOM 196 CB ARG A 13 4.869 7.958 0.776 1.00 0.00 C ATOM 197 CG ARG A 13 6.131 8.400 0.051 1.00 0.00 C ATOM 198 CD ARG A 13 5.823 8.871 -1.361 1.00 0.00 C ATOM 199 NE ARG A 13 7.019 9.345 -2.055 1.00 0.00 N ATOM 200 CZ ARG A 13 6.991 9.979 -3.223 1.00 0.00 C ATOM 201 NH1 ARG A 13 5.833 10.208 -3.830 1.00 0.00 N ATOM 202 NH2 ARG A 13 8.121 10.384 -3.787 1.00 0.00 N ATOM 0 H ARG A 13 4.290 6.013 -1.224 1.00 0.00 H new ATOM 0 HA ARG A 13 5.325 5.999 1.537 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.007 8.427 0.302 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.906 8.322 1.803 1.00 0.00 H new ATOM 0 HG2 ARG A 13 6.610 9.205 0.608 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.840 7.573 0.014 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.376 8.053 -1.926 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.085 9.672 -1.323 1.00 0.00 H new ATOM 0 HE ARG A 13 7.926 9.180 -1.618 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.962 9.897 -3.400 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.814 10.695 -4.726 1.00 0.00 H new ATOM 0 HH21 ARG A 13 9.013 10.209 -3.324 1.00 0.00 H new ATOM 0 HH22 ARG A 13 8.098 10.870 -4.683 1.00 0.00 H new ATOM 216 N GLY A 14 3.046 5.088 2.004 1.00 0.00 N ATOM 217 CA GLY A 14 1.716 4.702 2.441 1.00 0.00 C ATOM 218 C GLY A 14 1.513 3.199 2.444 1.00 0.00 C ATOM 219 O GLY A 14 0.535 2.698 1.893 1.00 0.00 O ATOM 0 H GLY A 14 3.802 4.511 2.372 1.00 0.00 H new ATOM 0 HA2 GLY A 14 1.541 5.090 3.445 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.975 5.163 1.787 1.00 0.00 H new ATOM 223 N GLU A 15 2.440 2.479 3.070 1.00 0.00 N ATOM 224 CA GLU A 15 2.357 1.023 3.145 1.00 0.00 C ATOM 225 C GLU A 15 1.476 0.587 4.311 1.00 0.00 C ATOM 226 O GLU A 15 1.754 0.911 5.465 1.00 0.00 O ATOM 227 CB GLU A 15 3.755 0.420 3.297 1.00 0.00 C ATOM 228 CG GLU A 15 4.599 0.509 2.039 1.00 0.00 C ATOM 229 CD GLU A 15 6.066 0.234 2.305 1.00 0.00 C ATOM 230 OE1 GLU A 15 6.793 1.188 2.654 1.00 0.00 O ATOM 231 OE2 GLU A 15 6.486 -0.933 2.166 1.00 0.00 O ATOM 0 H GLU A 15 3.256 2.879 3.532 1.00 0.00 H new ATOM 0 HA GLU A 15 1.909 0.662 2.219 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.274 0.929 4.109 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.660 -0.627 3.587 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.226 -0.204 1.304 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.492 1.502 1.603 1.00 0.00 H new ATOM 238 N ARG A 16 0.410 -0.150 4.001 1.00 0.00 N ATOM 239 CA ARG A 16 -0.513 -0.628 5.026 1.00 0.00 C ATOM 240 C ARG A 16 -1.052 -2.013 4.679 1.00 0.00 C ATOM 241 O ARG A 16 -0.819 -2.531 3.584 1.00 0.00 O ATOM 242 CB ARG A 16 -1.677 0.351 5.195 1.00 0.00 C ATOM 243 CG ARG A 16 -1.251 1.734 5.659 1.00 0.00 C ATOM 244 CD ARG A 16 -2.453 2.620 5.950 1.00 0.00 C ATOM 245 NE ARG A 16 -3.317 2.774 4.782 1.00 0.00 N ATOM 246 CZ ARG A 16 -4.509 3.363 4.819 1.00 0.00 C ATOM 247 NH1 ARG A 16 -4.977 3.850 5.961 1.00 0.00 N ATOM 248 NH2 ARG A 16 -5.233 3.465 3.714 1.00 0.00 N ATOM 0 H ARG A 16 0.166 -0.428 3.050 1.00 0.00 H new ATOM 0 HA ARG A 16 0.038 -0.696 5.964 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.204 0.443 4.245 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.385 -0.061 5.914 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -0.638 1.645 6.556 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -0.631 2.201 4.894 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -3.028 2.193 6.772 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -2.109 3.601 6.278 1.00 0.00 H new ATOM 0 HE ARG A 16 -2.988 2.409 3.888 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -4.422 3.773 6.814 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -5.891 4.301 5.986 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -4.876 3.092 2.834 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -6.147 3.917 3.743 1.00 0.00 H new ATOM 262 N VAL A 17 -1.775 -2.609 5.622 1.00 0.00 N ATOM 263 CA VAL A 17 -2.352 -3.930 5.420 1.00 0.00 C ATOM 264 C VAL A 17 -3.827 -3.948 5.825 1.00 0.00 C ATOM 265 O VAL A 17 -4.331 -4.925 6.379 1.00 0.00 O ATOM 266 CB VAL A 17 -1.565 -5.010 6.197 1.00 0.00 C ATOM 267 CG1 VAL A 17 -1.752 -4.849 7.699 1.00 0.00 C ATOM 268 CG2 VAL A 17 -1.964 -6.408 5.742 1.00 0.00 C ATOM 0 H VAL A 17 -1.974 -2.196 6.533 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.283 -4.161 4.357 1.00 0.00 H new ATOM 0 HB VAL A 17 -0.506 -4.876 5.977 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -1.187 -5.622 8.221 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.393 -3.867 8.007 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.809 -4.943 7.946 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -1.396 -7.149 6.304 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.029 -6.558 5.918 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.753 -6.519 4.678 1.00 0.00 H new ATOM 278 N ARG A 18 -4.513 -2.855 5.527 1.00 0.00 N ATOM 279 CA ARG A 18 -5.932 -2.734 5.843 1.00 0.00 C ATOM 280 C ARG A 18 -6.733 -3.733 5.019 1.00 0.00 C ATOM 281 O ARG A 18 -7.773 -4.228 5.451 1.00 0.00 O ATOM 282 CB ARG A 18 -6.421 -1.308 5.567 1.00 0.00 C ATOM 283 CG ARG A 18 -7.893 -1.092 5.885 1.00 0.00 C ATOM 284 CD ARG A 18 -8.170 -1.221 7.375 1.00 0.00 C ATOM 285 NE ARG A 18 -9.577 -0.993 7.691 1.00 0.00 N ATOM 286 CZ ARG A 18 -10.053 -0.916 8.932 1.00 0.00 C ATOM 287 NH1 ARG A 18 -9.236 -1.046 9.969 1.00 0.00 N ATOM 288 NH2 ARG A 18 -11.347 -0.709 9.136 1.00 0.00 N ATOM 0 H ARG A 18 -4.112 -2.038 5.067 1.00 0.00 H new ATOM 0 HA ARG A 18 -6.076 -2.950 6.902 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -5.825 -0.609 6.155 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -6.247 -1.071 4.517 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -8.198 -0.103 5.542 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -8.494 -1.819 5.339 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -7.879 -2.215 7.713 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -7.555 -0.506 7.921 1.00 0.00 H new ATOM 0 HE ARG A 18 -10.233 -0.887 6.917 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -8.240 -1.205 9.817 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -9.604 -0.987 10.919 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -11.979 -0.609 8.342 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -11.710 -0.650 10.087 1.00 0.00 H new ATOM 302 N GLY A 19 -6.227 -4.021 3.825 1.00 0.00 N ATOM 303 CA GLY A 19 -6.877 -4.965 2.939 1.00 0.00 C ATOM 304 C GLY A 19 -5.872 -5.721 2.095 1.00 0.00 C ATOM 305 O GLY A 19 -5.681 -5.405 0.921 1.00 0.00 O ATOM 0 H GLY A 19 -5.370 -3.612 3.453 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.464 -5.671 3.526 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.573 -4.435 2.289 1.00 0.00 H new ATOM 309 N THR A 20 -5.225 -6.714 2.702 1.00 0.00 N ATOM 310 CA THR A 20 -4.218 -7.517 2.016 1.00 0.00 C ATOM 311 C THR A 20 -4.645 -7.865 0.592 1.00 0.00 C ATOM 312 O THR A 20 -5.782 -8.272 0.351 1.00 0.00 O ATOM 313 CB THR A 20 -3.915 -8.817 2.787 1.00 0.00 C ATOM 314 OG1 THR A 20 -2.960 -9.604 2.068 1.00 0.00 O ATOM 315 CG2 THR A 20 -5.184 -9.626 3.012 1.00 0.00 C ATOM 0 H THR A 20 -5.383 -6.982 3.674 1.00 0.00 H new ATOM 0 HA THR A 20 -3.315 -6.908 1.972 1.00 0.00 H new ATOM 0 HB THR A 20 -3.502 -8.546 3.759 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.266 -10.534 2.028 1.00 0.00 H new ATOM 0 HG21 THR A 20 -4.942 -10.538 3.558 1.00 0.00 H new ATOM 0 HG22 THR A 20 -5.895 -9.035 3.590 1.00 0.00 H new ATOM 0 HG23 THR A 20 -5.625 -9.885 2.050 1.00 0.00 H new ATOM 323 N CYS A 21 -3.718 -7.695 -0.346 1.00 0.00 N ATOM 324 CA CYS A 21 -3.978 -7.976 -1.753 1.00 0.00 C ATOM 325 C CYS A 21 -3.651 -9.429 -2.090 1.00 0.00 C ATOM 326 O CYS A 21 -4.071 -9.946 -3.125 1.00 0.00 O ATOM 327 CB CYS A 21 -3.157 -7.031 -2.631 1.00 0.00 C ATOM 328 SG CYS A 21 -3.343 -7.309 -4.421 1.00 0.00 S ATOM 0 H CYS A 21 -2.773 -7.361 -0.154 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.038 -7.815 -1.947 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.443 -6.004 -2.404 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.104 -7.134 -2.368 1.00 0.00 H new ATOM 333 N GLY A 22 -2.899 -10.081 -1.207 1.00 0.00 N ATOM 334 CA GLY A 22 -2.528 -11.467 -1.428 1.00 0.00 C ATOM 335 C GLY A 22 -1.662 -12.020 -0.313 1.00 0.00 C ATOM 336 O GLY A 22 -1.863 -11.695 0.857 1.00 0.00 O ATOM 0 H GLY A 22 -2.540 -9.674 -0.343 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -3.430 -12.072 -1.517 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.994 -11.551 -2.374 1.00 0.00 H new ATOM 340 N ILE A 23 -0.698 -12.860 -0.676 1.00 0.00 N ATOM 341 CA ILE A 23 0.204 -13.458 0.303 1.00 0.00 C ATOM 342 C ILE A 23 1.504 -12.666 0.391 1.00 0.00 C ATOM 343 O ILE A 23 2.012 -12.402 1.480 1.00 0.00 O ATOM 344 CB ILE A 23 0.531 -14.923 -0.050 1.00 0.00 C ATOM 345 CG1 ILE A 23 -0.752 -15.704 -0.359 1.00 0.00 C ATOM 346 CG2 ILE A 23 1.301 -15.584 1.085 1.00 0.00 C ATOM 347 CD1 ILE A 23 -1.745 -15.735 0.785 1.00 0.00 C ATOM 0 H ILE A 23 -0.521 -13.142 -1.640 1.00 0.00 H new ATOM 0 HA ILE A 23 -0.307 -13.434 1.266 1.00 0.00 H new ATOM 0 HB ILE A 23 1.158 -14.931 -0.942 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -1.233 -15.262 -1.232 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -0.487 -16.727 -0.625 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.524 -16.618 0.820 1.00 0.00 H new ATOM 0 HG22 ILE A 23 2.232 -15.044 1.256 1.00 0.00 H new ATOM 0 HG23 ILE A 23 0.699 -15.564 1.993 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -2.625 -16.306 0.488 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -1.284 -16.205 1.654 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -2.041 -14.717 1.037 1.00 0.00 H new ATOM 359 N ARG A 24 2.035 -12.290 -0.769 1.00 0.00 N ATOM 360 CA ARG A 24 3.273 -11.525 -0.835 1.00 0.00 C ATOM 361 C ARG A 24 2.990 -10.075 -1.213 1.00 0.00 C ATOM 362 O ARG A 24 3.907 -9.263 -1.342 1.00 0.00 O ATOM 363 CB ARG A 24 4.227 -12.156 -1.852 1.00 0.00 C ATOM 364 CG ARG A 24 3.645 -12.256 -3.253 1.00 0.00 C ATOM 365 CD ARG A 24 4.458 -13.195 -4.128 1.00 0.00 C ATOM 366 NE ARG A 24 3.855 -13.373 -5.447 1.00 0.00 N ATOM 367 CZ ARG A 24 4.236 -14.308 -6.313 1.00 0.00 C ATOM 368 NH1 ARG A 24 5.216 -15.145 -6.004 1.00 0.00 N ATOM 369 NH2 ARG A 24 3.634 -14.407 -7.491 1.00 0.00 N ATOM 0 H ARG A 24 1.625 -12.504 -1.678 1.00 0.00 H new ATOM 0 HA ARG A 24 3.741 -11.540 0.149 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.144 -11.569 -1.890 1.00 0.00 H new ATOM 0 HB3 ARG A 24 4.501 -13.154 -1.510 1.00 0.00 H new ATOM 0 HG2 ARG A 24 2.616 -12.610 -3.196 1.00 0.00 H new ATOM 0 HG3 ARG A 24 3.617 -11.266 -3.708 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.468 -12.802 -4.241 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.546 -14.164 -3.636 1.00 0.00 H new ATOM 0 HE ARG A 24 3.099 -12.745 -5.719 1.00 0.00 H new ATOM 0 HH11 ARG A 24 5.681 -15.074 -5.099 1.00 0.00 H new ATOM 0 HH12 ARG A 24 5.505 -15.860 -6.671 1.00 0.00 H new ATOM 0 HH21 ARG A 24 2.879 -13.766 -7.733 1.00 0.00 H new ATOM 0 HH22 ARG A 24 3.927 -15.124 -8.155 1.00 0.00 H new ATOM 383 N PHE A 25 1.709 -9.758 -1.389 1.00 0.00 N ATOM 384 CA PHE A 25 1.297 -8.406 -1.754 1.00 0.00 C ATOM 385 C PHE A 25 0.826 -7.629 -0.530 1.00 0.00 C ATOM 386 O PHE A 25 0.755 -8.170 0.575 1.00 0.00 O ATOM 387 CB PHE A 25 0.175 -8.456 -2.794 1.00 0.00 C ATOM 388 CG PHE A 25 0.522 -9.250 -4.022 1.00 0.00 C ATOM 389 CD1 PHE A 25 1.155 -8.647 -5.097 1.00 0.00 C ATOM 390 CD2 PHE A 25 0.212 -10.598 -4.101 1.00 0.00 C ATOM 391 CE1 PHE A 25 1.473 -9.374 -6.228 1.00 0.00 C ATOM 392 CE2 PHE A 25 0.526 -11.330 -5.229 1.00 0.00 C ATOM 393 CZ PHE A 25 1.158 -10.718 -6.294 1.00 0.00 C ATOM 0 H PHE A 25 0.939 -10.419 -1.285 1.00 0.00 H new ATOM 0 HA PHE A 25 2.161 -7.895 -2.179 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -0.715 -8.886 -2.334 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -0.079 -7.438 -3.090 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.403 -7.597 -5.050 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -0.281 -11.082 -3.271 1.00 0.00 H new ATOM 0 HE1 PHE A 25 1.967 -8.893 -7.059 1.00 0.00 H new ATOM 0 HE2 PHE A 25 0.278 -12.380 -5.279 1.00 0.00 H new ATOM 0 HZ PHE A 25 1.406 -11.289 -7.177 1.00 0.00 H new ATOM 403 N LEU A 26 0.507 -6.355 -0.736 1.00 0.00 N ATOM 404 CA LEU A 26 0.036 -5.493 0.343 1.00 0.00 C ATOM 405 C LEU A 26 -0.789 -4.340 -0.215 1.00 0.00 C ATOM 406 O LEU A 26 -0.851 -4.140 -1.429 1.00 0.00 O ATOM 407 CB LEU A 26 1.214 -4.950 1.159 1.00 0.00 C ATOM 408 CG LEU A 26 2.142 -3.982 0.419 1.00 0.00 C ATOM 409 CD1 LEU A 26 3.047 -3.260 1.405 1.00 0.00 C ATOM 410 CD2 LEU A 26 2.973 -4.720 -0.620 1.00 0.00 C ATOM 0 H LEU A 26 0.566 -5.895 -1.644 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.595 -6.090 1.001 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.820 -4.444 2.041 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.806 -5.793 1.514 1.00 0.00 H new ATOM 0 HG LEU A 26 1.527 -3.244 -0.096 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.701 -2.575 0.865 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.438 -2.698 2.113 1.00 0.00 H new ATOM 0 HD13 LEU A 26 3.651 -3.989 1.945 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.625 -4.013 -1.133 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.579 -5.481 -0.128 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.311 -5.196 -1.344 1.00 0.00 H new ATOM 422 N TYR A 27 -1.417 -3.580 0.678 1.00 0.00 N ATOM 423 CA TYR A 27 -2.247 -2.459 0.263 1.00 0.00 C ATOM 424 C TYR A 27 -1.564 -1.132 0.563 1.00 0.00 C ATOM 425 O TYR A 27 -1.159 -0.870 1.694 1.00 0.00 O ATOM 426 CB TYR A 27 -3.605 -2.526 0.958 1.00 0.00 C ATOM 427 CG TYR A 27 -4.771 -2.385 0.006 1.00 0.00 C ATOM 428 CD1 TYR A 27 -4.932 -3.268 -1.052 1.00 0.00 C ATOM 429 CD2 TYR A 27 -5.706 -1.371 0.165 1.00 0.00 C ATOM 430 CE1 TYR A 27 -5.993 -3.147 -1.928 1.00 0.00 C ATOM 431 CE2 TYR A 27 -6.771 -1.243 -0.707 1.00 0.00 C ATOM 432 CZ TYR A 27 -6.909 -2.132 -1.751 1.00 0.00 C ATOM 433 OH TYR A 27 -7.969 -2.007 -2.621 1.00 0.00 O ATOM 0 H TYR A 27 -1.366 -3.721 1.687 1.00 0.00 H new ATOM 0 HA TYR A 27 -2.396 -2.525 -0.815 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.689 -3.476 1.486 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.660 -1.738 1.709 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.215 -4.064 -1.193 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -5.600 -0.672 0.982 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -6.104 -3.843 -2.746 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -7.491 -0.450 -0.571 1.00 0.00 H new ATOM 0 HH TYR A 27 -8.521 -1.242 -2.356 1.00 0.00 H new ATOM 443 N CYS A 28 -1.447 -0.296 -0.461 1.00 0.00 N ATOM 444 CA CYS A 28 -0.801 1.002 -0.318 1.00 0.00 C ATOM 445 C CYS A 28 -1.743 2.129 -0.722 1.00 0.00 C ATOM 446 O CYS A 28 -2.454 2.029 -1.720 1.00 0.00 O ATOM 447 CB CYS A 28 0.469 1.048 -1.168 1.00 0.00 C ATOM 448 SG CYS A 28 1.392 2.613 -1.053 1.00 0.00 S ATOM 0 H CYS A 28 -1.792 -0.494 -1.400 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.537 1.140 0.731 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.124 0.231 -0.866 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.201 0.874 -2.210 1.00 0.00 H new ATOM 453 N CYS A 29 -1.744 3.203 0.061 1.00 0.00 N ATOM 454 CA CYS A 29 -2.600 4.348 -0.219 1.00 0.00 C ATOM 455 C CYS A 29 -1.905 5.651 0.176 1.00 0.00 C ATOM 456 O CYS A 29 -1.175 5.692 1.166 1.00 0.00 O ATOM 457 CB CYS A 29 -3.925 4.212 0.533 1.00 0.00 C ATOM 458 SG CYS A 29 -5.398 4.509 -0.496 1.00 0.00 S ATOM 0 H CYS A 29 -1.162 3.303 0.893 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.800 4.374 -1.290 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.988 3.210 0.958 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.930 4.913 1.367 1.00 0.00 H new