USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=6 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 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= -5.12! C(o=-5.1!,f=-6.2!) USER MOD Single : A 23 SER OG : rot -40:sc= 0.0135 USER MOD Single : A 26 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00539) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N CYS A 2 -5.951 5.170 -4.119 1.00 0.00 N ATOM 18 CA CYS A 2 -4.844 4.275 -3.678 1.00 0.00 C ATOM 19 C CYS A 2 -4.678 4.333 -2.162 1.00 0.00 C ATOM 20 O CYS A 2 -5.426 4.989 -1.464 1.00 0.00 O ATOM 21 CB CYS A 2 -3.589 4.819 -4.357 1.00 0.00 C ATOM 22 SG CYS A 2 -3.437 6.591 -4.025 1.00 0.00 S ATOM 0 HA CYS A 2 -5.040 3.236 -3.942 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.708 4.293 -3.989 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.640 4.643 -5.432 1.00 0.00 H new ATOM 27 N ARG A 3 -3.688 3.659 -1.655 1.00 0.00 N ATOM 28 CA ARG A 3 -3.446 3.676 -0.187 1.00 0.00 C ATOM 29 C ARG A 3 -2.052 4.241 0.087 1.00 0.00 C ATOM 30 O ARG A 3 -1.363 4.676 -0.815 1.00 0.00 O ATOM 31 CB ARG A 3 -3.541 2.214 0.254 1.00 0.00 C ATOM 32 CG ARG A 3 -4.775 2.030 1.142 1.00 0.00 C ATOM 33 CD ARG A 3 -5.264 0.583 1.050 1.00 0.00 C ATOM 34 NE ARG A 3 -6.565 0.664 0.326 1.00 0.00 N ATOM 35 CZ ARG A 3 -6.717 0.049 -0.815 1.00 0.00 C ATOM 36 NH1 ARG A 3 -6.455 -1.226 -0.912 1.00 0.00 N ATOM 37 NH2 ARG A 3 -7.132 0.711 -1.861 1.00 0.00 N ATOM 0 H ARG A 3 -3.033 3.094 -2.195 1.00 0.00 H new ATOM 0 HA ARG A 3 -4.161 4.297 0.353 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -3.606 1.563 -0.618 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -2.641 1.928 0.799 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -4.532 2.277 2.175 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -5.566 2.712 0.829 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -4.551 -0.042 0.512 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -5.389 0.144 2.040 1.00 0.00 H new ATOM 0 HE ARG A 3 -7.337 1.200 0.723 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -6.131 -1.744 -0.095 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -6.574 -1.705 -1.805 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -7.337 1.707 -1.786 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -7.251 0.232 -2.753 1.00 0.00 H new ATOM 51 N TYR A 4 -1.627 4.248 1.317 1.00 0.00 N ATOM 52 CA TYR A 4 -0.277 4.799 1.622 1.00 0.00 C ATOM 53 C TYR A 4 0.571 3.767 2.366 1.00 0.00 C ATOM 54 O TYR A 4 0.273 2.589 2.381 1.00 0.00 O ATOM 55 CB TYR A 4 -0.536 6.023 2.501 1.00 0.00 C ATOM 56 CG TYR A 4 -1.050 7.154 1.642 1.00 0.00 C ATOM 57 CD1 TYR A 4 -2.415 7.239 1.339 1.00 0.00 C ATOM 58 CD2 TYR A 4 -0.161 8.114 1.146 1.00 0.00 C ATOM 59 CE1 TYR A 4 -2.889 8.287 0.540 1.00 0.00 C ATOM 60 CE2 TYR A 4 -0.636 9.162 0.347 1.00 0.00 C ATOM 61 CZ TYR A 4 -2.000 9.247 0.044 1.00 0.00 C ATOM 62 OH TYR A 4 -2.467 10.279 -0.744 1.00 0.00 O ATOM 0 H TYR A 4 -2.150 3.899 2.120 1.00 0.00 H new ATOM 0 HA TYR A 4 0.273 5.057 0.717 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -1.263 5.781 3.277 1.00 0.00 H new ATOM 0 HB3 TYR A 4 0.382 6.323 3.006 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -3.101 6.497 1.721 1.00 0.00 H new ATOM 0 HD2 TYR A 4 0.891 8.047 1.379 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -3.941 8.354 0.307 1.00 0.00 H new ATOM 0 HE2 TYR A 4 0.050 9.904 -0.035 1.00 0.00 H new ATOM 0 HH TYR A 4 -1.719 10.857 -1.003 1.00 0.00 H new ATOM 72 N LEU A 5 1.636 4.208 2.971 1.00 0.00 N ATOM 73 CA LEU A 5 2.531 3.273 3.710 1.00 0.00 C ATOM 74 C LEU A 5 1.740 2.213 4.477 1.00 0.00 C ATOM 75 O LEU A 5 0.722 2.489 5.079 1.00 0.00 O ATOM 76 CB LEU A 5 3.309 4.151 4.689 1.00 0.00 C ATOM 77 CG LEU A 5 4.609 4.620 4.039 1.00 0.00 C ATOM 78 CD1 LEU A 5 5.297 5.635 4.953 1.00 0.00 C ATOM 79 CD2 LEU A 5 5.531 3.417 3.829 1.00 0.00 C ATOM 0 H LEU A 5 1.929 5.185 2.986 1.00 0.00 H new ATOM 0 HA LEU A 5 3.179 2.731 3.021 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.706 5.011 4.980 1.00 0.00 H new ATOM 0 HB3 LEU A 5 3.527 3.592 5.599 1.00 0.00 H new ATOM 0 HG LEU A 5 4.391 5.086 3.078 1.00 0.00 H new ATOM 0 HD11 LEU A 5 6.225 5.971 4.490 1.00 0.00 H new ATOM 0 HD12 LEU A 5 4.639 6.490 5.108 1.00 0.00 H new ATOM 0 HD13 LEU A 5 5.518 5.169 5.913 1.00 0.00 H new ATOM 0 HD21 LEU A 5 6.460 3.747 3.365 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.750 2.954 4.791 1.00 0.00 H new ATOM 0 HD23 LEU A 5 5.040 2.691 3.181 1.00 0.00 H new ATOM 91 N PHE A 6 2.235 1.007 4.481 1.00 0.00 N ATOM 92 CA PHE A 6 1.562 -0.088 5.232 1.00 0.00 C ATOM 93 C PHE A 6 0.087 -0.200 4.846 1.00 0.00 C ATOM 94 O PHE A 6 -0.734 -0.652 5.618 1.00 0.00 O ATOM 95 CB PHE A 6 1.737 0.305 6.698 1.00 0.00 C ATOM 96 CG PHE A 6 3.188 0.663 6.916 1.00 0.00 C ATOM 97 CD1 PHE A 6 4.185 -0.251 6.559 1.00 0.00 C ATOM 98 CD2 PHE A 6 3.538 1.911 7.445 1.00 0.00 C ATOM 99 CE1 PHE A 6 5.533 0.077 6.733 1.00 0.00 C ATOM 100 CE2 PHE A 6 4.889 2.241 7.616 1.00 0.00 C ATOM 101 CZ PHE A 6 5.886 1.323 7.259 1.00 0.00 C ATOM 0 H PHE A 6 3.086 0.731 3.991 1.00 0.00 H new ATOM 0 HA PHE A 6 1.987 -1.068 5.016 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.095 1.150 6.945 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.446 -0.518 7.350 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.913 -1.212 6.148 1.00 0.00 H new ATOM 0 HD2 PHE A 6 2.769 2.617 7.721 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.301 -0.632 6.461 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.162 3.203 8.023 1.00 0.00 H new ATOM 0 HZ PHE A 6 6.927 1.578 7.390 1.00 0.00 H new ATOM 111 N GLY A 7 -0.251 0.189 3.649 1.00 0.00 N ATOM 112 CA GLY A 7 -1.673 0.084 3.208 1.00 0.00 C ATOM 113 C GLY A 7 -1.981 -1.374 2.848 1.00 0.00 C ATOM 114 O GLY A 7 -1.359 -1.952 1.978 1.00 0.00 O ATOM 0 H GLY A 7 0.392 0.574 2.957 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.339 0.424 4.001 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.848 0.729 2.347 1.00 0.00 H new ATOM 118 N GLY A 8 -2.934 -1.975 3.513 1.00 0.00 N ATOM 119 CA GLY A 8 -3.277 -3.399 3.211 1.00 0.00 C ATOM 120 C GLY A 8 -3.412 -3.588 1.697 1.00 0.00 C ATOM 121 O GLY A 8 -4.423 -3.261 1.110 1.00 0.00 O ATOM 0 H GLY A 8 -3.489 -1.543 4.251 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.504 -4.060 3.602 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.209 -3.671 3.706 1.00 0.00 H new ATOM 125 N CYS A 9 -2.391 -4.094 1.060 1.00 0.00 N ATOM 126 CA CYS A 9 -2.444 -4.283 -0.416 1.00 0.00 C ATOM 127 C CYS A 9 -2.083 -5.706 -0.825 1.00 0.00 C ATOM 128 O CYS A 9 -1.418 -6.432 -0.112 1.00 0.00 O ATOM 129 CB CYS A 9 -1.398 -3.317 -0.933 1.00 0.00 C ATOM 130 SG CYS A 9 0.248 -3.892 -0.442 1.00 0.00 S ATOM 0 H CYS A 9 -1.519 -4.386 1.501 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.444 -4.107 -0.812 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.460 -3.243 -2.019 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.580 -2.319 -0.535 1.00 0.00 H new ATOM 135 N LYS A 10 -2.496 -6.083 -1.998 1.00 0.00 N ATOM 136 CA LYS A 10 -2.169 -7.433 -2.521 1.00 0.00 C ATOM 137 C LYS A 10 -1.265 -7.270 -3.744 1.00 0.00 C ATOM 138 O LYS A 10 -0.769 -8.229 -4.301 1.00 0.00 O ATOM 139 CB LYS A 10 -3.512 -8.051 -2.919 1.00 0.00 C ATOM 140 CG LYS A 10 -4.147 -8.720 -1.699 1.00 0.00 C ATOM 141 CD LYS A 10 -4.559 -10.150 -2.056 1.00 0.00 C ATOM 142 CE LYS A 10 -6.084 -10.233 -2.163 1.00 0.00 C ATOM 143 NZ LYS A 10 -6.381 -10.014 -3.606 1.00 0.00 N ATOM 0 H LYS A 10 -3.054 -5.504 -2.626 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.650 -8.061 -1.796 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -4.176 -7.281 -3.312 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.366 -8.783 -3.714 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.441 -8.730 -0.868 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.017 -8.151 -1.371 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.101 -10.446 -3.000 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -4.199 -10.843 -1.296 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.451 -11.203 -1.827 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -6.565 -9.477 -1.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.409 -10.057 -3.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.026 -9.080 -3.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.916 -10.752 -4.172 1.00 0.00 H new ATOM 157 N THR A 11 -1.047 -6.047 -4.162 1.00 0.00 N ATOM 158 CA THR A 11 -0.172 -5.808 -5.349 1.00 0.00 C ATOM 159 C THR A 11 0.405 -4.390 -5.314 1.00 0.00 C ATOM 160 O THR A 11 -0.075 -3.531 -4.601 1.00 0.00 O ATOM 161 CB THR A 11 -1.084 -5.982 -6.562 1.00 0.00 C ATOM 162 OG1 THR A 11 -2.434 -5.776 -6.172 1.00 0.00 O ATOM 163 CG2 THR A 11 -0.921 -7.394 -7.126 1.00 0.00 C ATOM 0 H THR A 11 -1.436 -5.207 -3.733 1.00 0.00 H new ATOM 0 HA THR A 11 0.675 -6.493 -5.374 1.00 0.00 H new ATOM 0 HB THR A 11 -0.814 -5.255 -7.328 1.00 0.00 H new ATOM 0 HG1 THR A 11 -3.020 -5.886 -6.950 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.572 -7.518 -7.991 1.00 0.00 H new ATOM 0 HG22 THR A 11 0.115 -7.548 -7.426 1.00 0.00 H new ATOM 0 HG23 THR A 11 -1.190 -8.124 -6.363 1.00 0.00 H new ATOM 171 N THR A 12 1.431 -4.140 -6.082 1.00 0.00 N ATOM 172 CA THR A 12 2.046 -2.779 -6.099 1.00 0.00 C ATOM 173 C THR A 12 1.092 -1.767 -6.739 1.00 0.00 C ATOM 174 O THR A 12 1.090 -0.602 -6.399 1.00 0.00 O ATOM 175 CB THR A 12 3.314 -2.929 -6.944 1.00 0.00 C ATOM 176 OG1 THR A 12 4.324 -3.563 -6.172 1.00 0.00 O ATOM 177 CG2 THR A 12 3.805 -1.550 -7.392 1.00 0.00 C ATOM 0 H THR A 12 1.872 -4.821 -6.701 1.00 0.00 H new ATOM 0 HA THR A 12 2.263 -2.414 -5.095 1.00 0.00 H new ATOM 0 HB THR A 12 3.091 -3.534 -7.823 1.00 0.00 H new ATOM 0 HG1 THR A 12 5.136 -3.661 -6.712 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.707 -1.663 -7.993 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.032 -1.064 -7.987 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.026 -0.940 -6.516 1.00 0.00 H new ATOM 185 N ALA A 13 0.281 -2.203 -7.664 1.00 0.00 N ATOM 186 CA ALA A 13 -0.669 -1.260 -8.324 1.00 0.00 C ATOM 187 C ALA A 13 -1.797 -0.876 -7.361 1.00 0.00 C ATOM 188 O ALA A 13 -2.682 -0.114 -7.700 1.00 0.00 O ATOM 189 CB ALA A 13 -1.227 -2.034 -9.519 1.00 0.00 C ATOM 0 H ALA A 13 0.234 -3.168 -7.991 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.183 -0.332 -8.627 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -1.937 -1.407 -10.059 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -0.410 -2.314 -10.184 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.732 -2.933 -9.166 1.00 0.00 H new ATOM 195 N ASP A 14 -1.778 -1.401 -6.165 1.00 0.00 N ATOM 196 CA ASP A 14 -2.854 -1.069 -5.190 1.00 0.00 C ATOM 197 C ASP A 14 -2.445 0.119 -4.312 1.00 0.00 C ATOM 198 O ASP A 14 -3.233 0.618 -3.533 1.00 0.00 O ATOM 199 CB ASP A 14 -3.015 -2.328 -4.338 1.00 0.00 C ATOM 200 CG ASP A 14 -4.382 -2.959 -4.610 1.00 0.00 C ATOM 201 OD1 ASP A 14 -5.286 -2.231 -4.983 1.00 0.00 O ATOM 202 OD2 ASP A 14 -4.501 -4.161 -4.437 1.00 0.00 O ATOM 0 H ASP A 14 -1.064 -2.044 -5.822 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.781 -0.784 -5.689 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.222 -3.040 -4.569 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.922 -2.079 -3.281 1.00 0.00 H new ATOM 207 N CYS A 15 -1.227 0.580 -4.423 1.00 0.00 N ATOM 208 CA CYS A 15 -0.805 1.736 -3.577 1.00 0.00 C ATOM 209 C CYS A 15 -0.877 3.030 -4.388 1.00 0.00 C ATOM 210 O CYS A 15 -1.263 3.038 -5.541 1.00 0.00 O ATOM 211 CB CYS A 15 0.649 1.486 -3.151 1.00 0.00 C ATOM 212 SG CYS A 15 1.014 -0.288 -3.055 1.00 0.00 S ATOM 0 H CYS A 15 -0.514 0.213 -5.054 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.458 1.832 -2.710 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.325 1.960 -3.863 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.831 1.949 -2.181 1.00 0.00 H new ATOM 217 N CYS A 16 -0.502 4.124 -3.788 1.00 0.00 N ATOM 218 CA CYS A 16 -0.540 5.432 -4.506 1.00 0.00 C ATOM 219 C CYS A 16 0.647 5.541 -5.469 1.00 0.00 C ATOM 220 O CYS A 16 1.311 4.568 -5.766 1.00 0.00 O ATOM 221 CB CYS A 16 -0.446 6.494 -3.405 1.00 0.00 C ATOM 222 SG CYS A 16 -2.045 6.679 -2.562 1.00 0.00 S ATOM 0 H CYS A 16 -0.168 4.171 -2.825 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.443 5.550 -5.105 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.321 6.212 -2.684 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.143 7.448 -3.837 1.00 0.00 H new ATOM 227 N LYS A 17 0.907 6.718 -5.972 1.00 0.00 N ATOM 228 CA LYS A 17 2.039 6.889 -6.933 1.00 0.00 C ATOM 229 C LYS A 17 3.368 7.083 -6.195 1.00 0.00 C ATOM 230 O LYS A 17 4.185 7.905 -6.562 1.00 0.00 O ATOM 231 CB LYS A 17 1.683 8.134 -7.745 1.00 0.00 C ATOM 232 CG LYS A 17 1.687 9.361 -6.830 1.00 0.00 C ATOM 233 CD LYS A 17 1.358 10.611 -7.648 1.00 0.00 C ATOM 234 CE LYS A 17 2.650 11.366 -7.972 1.00 0.00 C ATOM 235 NZ LYS A 17 2.701 11.419 -9.460 1.00 0.00 N ATOM 0 H LYS A 17 0.386 7.569 -5.760 1.00 0.00 H new ATOM 0 HA LYS A 17 2.170 6.010 -7.564 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.399 8.269 -8.555 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.702 8.013 -8.204 1.00 0.00 H new ATOM 0 HG2 LYS A 17 0.956 9.234 -6.031 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.662 9.471 -6.356 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.847 10.331 -8.569 1.00 0.00 H new ATOM 0 HD3 LYS A 17 0.678 11.255 -7.090 1.00 0.00 H new ATOM 0 HE2 LYS A 17 2.641 12.367 -7.541 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.521 10.852 -7.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.560 11.922 -9.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.715 10.452 -9.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.863 11.920 -9.818 1.00 0.00 H new ATOM 249 N HIS A 18 3.591 6.313 -5.174 1.00 0.00 N ATOM 250 CA HIS A 18 4.875 6.415 -4.408 1.00 0.00 C ATOM 251 C HIS A 18 5.098 5.152 -3.575 1.00 0.00 C ATOM 252 O HIS A 18 6.216 4.754 -3.322 1.00 0.00 O ATOM 253 CB HIS A 18 4.723 7.627 -3.484 1.00 0.00 C ATOM 254 CG HIS A 18 4.880 8.893 -4.282 1.00 0.00 C ATOM 255 ND1 HIS A 18 5.932 9.083 -5.165 1.00 0.00 N ATOM 256 CD2 HIS A 18 4.132 10.042 -4.338 1.00 0.00 C ATOM 257 CE1 HIS A 18 5.789 10.305 -5.708 1.00 0.00 C ATOM 258 NE2 HIS A 18 4.708 10.933 -5.239 1.00 0.00 N ATOM 0 H HIS A 18 2.939 5.609 -4.828 1.00 0.00 H new ATOM 0 HA HIS A 18 5.728 6.523 -5.078 1.00 0.00 H new ATOM 0 HB2 HIS A 18 3.746 7.608 -3.001 1.00 0.00 H new ATOM 0 HB3 HIS A 18 5.471 7.589 -2.692 1.00 0.00 H new ATOM 0 HD2 HIS A 18 3.233 10.227 -3.769 1.00 0.00 H new ATOM 0 HE1 HIS A 18 6.467 10.727 -6.435 1.00 0.00 H new ATOM 0 HE2 HIS A 18 4.376 11.865 -5.487 1.00 0.00 H new ATOM 266 N LEU A 19 4.039 4.531 -3.133 1.00 0.00 N ATOM 267 CA LEU A 19 4.177 3.314 -2.291 1.00 0.00 C ATOM 268 C LEU A 19 4.533 2.095 -3.140 1.00 0.00 C ATOM 269 O LEU A 19 4.493 2.126 -4.354 1.00 0.00 O ATOM 270 CB LEU A 19 2.797 3.129 -1.673 1.00 0.00 C ATOM 271 CG LEU A 19 2.589 4.160 -0.568 1.00 0.00 C ATOM 272 CD1 LEU A 19 3.739 4.081 0.433 1.00 0.00 C ATOM 273 CD2 LEU A 19 2.542 5.559 -1.184 1.00 0.00 C ATOM 0 H LEU A 19 3.079 4.818 -3.322 1.00 0.00 H new ATOM 0 HA LEU A 19 4.969 3.418 -1.550 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.027 3.240 -2.437 1.00 0.00 H new ATOM 0 HB3 LEU A 19 2.701 2.122 -1.267 1.00 0.00 H new ATOM 0 HG LEU A 19 1.650 3.955 -0.053 1.00 0.00 H new ATOM 0 HD11 LEU A 19 3.587 4.819 1.221 1.00 0.00 H new ATOM 0 HD12 LEU A 19 3.772 3.084 0.871 1.00 0.00 H new ATOM 0 HD13 LEU A 19 4.680 4.284 -0.078 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.393 6.298 -0.397 1.00 0.00 H new ATOM 0 HD22 LEU A 19 3.481 5.761 -1.699 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.718 5.616 -1.895 1.00 0.00 H new ATOM 285 N ALA A 20 4.883 1.019 -2.496 1.00 0.00 N ATOM 286 CA ALA A 20 5.249 -0.220 -3.231 1.00 0.00 C ATOM 287 C ALA A 20 4.751 -1.437 -2.449 1.00 0.00 C ATOM 288 O ALA A 20 5.368 -1.871 -1.497 1.00 0.00 O ATOM 289 CB ALA A 20 6.777 -0.204 -3.294 1.00 0.00 C ATOM 0 H ALA A 20 4.931 0.945 -1.480 1.00 0.00 H new ATOM 0 HA ALA A 20 4.808 -0.270 -4.226 1.00 0.00 H new ATOM 0 HB1 ALA A 20 7.129 -1.089 -3.824 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.110 0.690 -3.821 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.183 -0.201 -2.282 1.00 0.00 H new ATOM 295 N CYS A 21 3.628 -1.978 -2.833 1.00 0.00 N ATOM 296 CA CYS A 21 3.078 -3.154 -2.109 1.00 0.00 C ATOM 297 C CYS A 21 4.137 -4.255 -1.995 1.00 0.00 C ATOM 298 O CYS A 21 4.273 -5.089 -2.868 1.00 0.00 O ATOM 299 CB CYS A 21 1.901 -3.623 -2.963 1.00 0.00 C ATOM 300 SG CYS A 21 0.949 -4.872 -2.062 1.00 0.00 S ATOM 0 H CYS A 21 3.067 -1.654 -3.620 1.00 0.00 H new ATOM 0 HA CYS A 21 2.773 -2.908 -1.092 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.262 -2.776 -3.214 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.264 -4.038 -3.903 1.00 0.00 H new ATOM 305 N ARG A 22 4.883 -4.266 -0.926 1.00 0.00 N ATOM 306 CA ARG A 22 5.927 -5.314 -0.759 1.00 0.00 C ATOM 307 C ARG A 22 5.286 -6.631 -0.316 1.00 0.00 C ATOM 308 O ARG A 22 4.445 -6.660 0.563 1.00 0.00 O ATOM 309 CB ARG A 22 6.859 -4.780 0.327 1.00 0.00 C ATOM 310 CG ARG A 22 8.270 -4.632 -0.245 1.00 0.00 C ATOM 311 CD ARG A 22 8.408 -3.258 -0.906 1.00 0.00 C ATOM 312 NE ARG A 22 9.565 -3.393 -1.833 1.00 0.00 N ATOM 313 CZ ARG A 22 9.418 -4.012 -2.972 1.00 0.00 C ATOM 314 NH1 ARG A 22 8.485 -3.636 -3.804 1.00 0.00 N ATOM 315 NH2 ARG A 22 10.206 -5.006 -3.280 1.00 0.00 N ATOM 0 H ARG A 22 4.815 -3.595 -0.161 1.00 0.00 H new ATOM 0 HA ARG A 22 6.460 -5.516 -1.688 1.00 0.00 H new ATOM 0 HB2 ARG A 22 6.499 -3.818 0.690 1.00 0.00 H new ATOM 0 HB3 ARG A 22 6.869 -5.459 1.180 1.00 0.00 H new ATOM 0 HG2 ARG A 22 9.009 -4.742 0.548 1.00 0.00 H new ATOM 0 HG3 ARG A 22 8.464 -5.420 -0.973 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.500 -2.986 -1.444 1.00 0.00 H new ATOM 0 HD3 ARG A 22 8.585 -2.479 -0.164 1.00 0.00 H new ATOM 0 HE ARG A 22 10.472 -3.002 -1.578 1.00 0.00 H new ATOM 0 HH11 ARG A 22 7.871 -2.858 -3.564 1.00 0.00 H new ATOM 0 HH12 ARG A 22 8.370 -4.120 -4.694 1.00 0.00 H new ATOM 0 HH21 ARG A 22 10.936 -5.298 -2.630 1.00 0.00 H new ATOM 0 HH22 ARG A 22 10.092 -5.490 -4.170 1.00 0.00 H new ATOM 329 N SER A 23 5.671 -7.719 -0.925 1.00 0.00 N ATOM 330 CA SER A 23 5.089 -9.032 -0.553 1.00 0.00 C ATOM 331 C SER A 23 5.457 -9.399 0.890 1.00 0.00 C ATOM 332 O SER A 23 4.957 -10.360 1.438 1.00 0.00 O ATOM 333 CB SER A 23 5.702 -10.026 -1.537 1.00 0.00 C ATOM 334 OG SER A 23 4.942 -11.226 -1.527 1.00 0.00 O ATOM 0 H SER A 23 6.368 -7.751 -1.669 1.00 0.00 H new ATOM 0 HA SER A 23 4.000 -9.027 -0.601 1.00 0.00 H new ATOM 0 HB2 SER A 23 5.717 -9.600 -2.540 1.00 0.00 H new ATOM 0 HB3 SER A 23 6.736 -10.235 -1.264 1.00 0.00 H new ATOM 0 HG SER A 23 4.682 -11.441 -0.607 1.00 0.00 H new ATOM 340 N ASP A 24 6.321 -8.640 1.510 1.00 0.00 N ATOM 341 CA ASP A 24 6.707 -8.952 2.917 1.00 0.00 C ATOM 342 C ASP A 24 5.616 -8.456 3.866 1.00 0.00 C ATOM 343 O ASP A 24 5.809 -7.524 4.622 1.00 0.00 O ATOM 344 CB ASP A 24 8.011 -8.189 3.151 1.00 0.00 C ATOM 345 CG ASP A 24 9.127 -8.815 2.313 1.00 0.00 C ATOM 346 OD1 ASP A 24 9.454 -9.964 2.560 1.00 0.00 O ATOM 347 OD2 ASP A 24 9.638 -8.134 1.440 1.00 0.00 O ATOM 0 H ASP A 24 6.774 -7.821 1.105 1.00 0.00 H new ATOM 0 HA ASP A 24 6.831 -10.021 3.092 1.00 0.00 H new ATOM 0 HB2 ASP A 24 7.884 -7.140 2.882 1.00 0.00 H new ATOM 0 HB3 ASP A 24 8.276 -8.217 4.208 1.00 0.00 H new ATOM 352 N GLY A 25 4.466 -9.070 3.824 1.00 0.00 N ATOM 353 CA GLY A 25 3.353 -8.635 4.709 1.00 0.00 C ATOM 354 C GLY A 25 2.286 -7.943 3.862 1.00 0.00 C ATOM 355 O GLY A 25 1.397 -7.291 4.374 1.00 0.00 O ATOM 0 H GLY A 25 4.250 -9.857 3.212 1.00 0.00 H new ATOM 0 HA2 GLY A 25 2.925 -9.494 5.226 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.725 -7.955 5.475 1.00 0.00 H new ATOM 359 N LYS A 26 2.369 -8.079 2.564 1.00 0.00 N ATOM 360 CA LYS A 26 1.364 -7.430 1.674 1.00 0.00 C ATOM 361 C LYS A 26 1.055 -6.018 2.174 1.00 0.00 C ATOM 362 O LYS A 26 -0.052 -5.717 2.577 1.00 0.00 O ATOM 363 CB LYS A 26 0.124 -8.318 1.765 1.00 0.00 C ATOM 364 CG LYS A 26 0.322 -9.561 0.894 1.00 0.00 C ATOM 365 CD LYS A 26 -1.030 -10.018 0.345 1.00 0.00 C ATOM 366 CE LYS A 26 -1.309 -11.451 0.804 1.00 0.00 C ATOM 367 NZ LYS A 26 -1.795 -11.318 2.206 1.00 0.00 N ATOM 0 H LYS A 26 3.092 -8.613 2.082 1.00 0.00 H new ATOM 0 HA LYS A 26 1.718 -7.333 0.648 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -0.052 -8.610 2.800 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -0.757 -7.766 1.436 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.004 -9.338 0.073 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.778 -10.360 1.479 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.820 -9.353 0.694 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.028 -9.967 -0.744 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.056 -11.930 0.171 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.409 -12.064 0.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.056 -12.255 2.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -1.042 -10.912 2.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.627 -10.694 2.227 1.00 0.00 H new ATOM 381 N TYR A 27 2.028 -5.150 2.154 1.00 0.00 N ATOM 382 CA TYR A 27 1.793 -3.757 2.630 1.00 0.00 C ATOM 383 C TYR A 27 2.408 -2.754 1.651 1.00 0.00 C ATOM 384 O TYR A 27 3.461 -2.986 1.095 1.00 0.00 O ATOM 385 CB TYR A 27 2.489 -3.683 3.990 1.00 0.00 C ATOM 386 CG TYR A 27 3.987 -3.738 3.800 1.00 0.00 C ATOM 387 CD1 TYR A 27 4.626 -4.972 3.634 1.00 0.00 C ATOM 388 CD2 TYR A 27 4.737 -2.555 3.794 1.00 0.00 C ATOM 389 CE1 TYR A 27 6.014 -5.024 3.462 1.00 0.00 C ATOM 390 CE2 TYR A 27 6.126 -2.607 3.622 1.00 0.00 C ATOM 391 CZ TYR A 27 6.765 -3.843 3.456 1.00 0.00 C ATOM 392 OH TYR A 27 8.134 -3.895 3.287 1.00 0.00 O ATOM 0 H TYR A 27 2.975 -5.344 1.829 1.00 0.00 H new ATOM 0 HA TYR A 27 0.733 -3.516 2.703 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.211 -2.761 4.502 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.162 -4.509 4.622 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.048 -5.884 3.639 1.00 0.00 H new ATOM 0 HD2 TYR A 27 4.244 -1.603 3.922 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.506 -5.977 3.334 1.00 0.00 H new ATOM 0 HE2 TYR A 27 6.704 -1.695 3.617 1.00 0.00 H new ATOM 0 HH TYR A 27 8.501 -2.986 3.307 1.00 0.00 H new ATOM 402 N CYS A 28 1.755 -1.645 1.430 1.00 0.00 N ATOM 403 CA CYS A 28 2.309 -0.639 0.477 1.00 0.00 C ATOM 404 C CYS A 28 3.264 0.318 1.191 1.00 0.00 C ATOM 405 O CYS A 28 2.904 0.970 2.147 1.00 0.00 O ATOM 406 CB CYS A 28 1.095 0.130 -0.047 1.00 0.00 C ATOM 407 SG CYS A 28 0.231 -0.864 -1.287 1.00 0.00 S ATOM 0 H CYS A 28 0.867 -1.393 1.865 1.00 0.00 H new ATOM 0 HA CYS A 28 2.875 -1.116 -0.323 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.421 0.369 0.776 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.413 1.077 -0.483 1.00 0.00 H new ATOM 412 N ALA A 29 4.474 0.414 0.715 1.00 0.00 N ATOM 413 CA ALA A 29 5.464 1.346 1.338 1.00 0.00 C ATOM 414 C ALA A 29 6.323 1.967 0.235 1.00 0.00 C ATOM 415 O ALA A 29 6.872 1.272 -0.597 1.00 0.00 O ATOM 416 CB ALA A 29 6.311 0.478 2.274 1.00 0.00 C ATOM 0 H ALA A 29 4.825 -0.115 -0.083 1.00 0.00 H new ATOM 0 HA ALA A 29 4.993 2.162 1.886 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.060 1.098 2.766 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.669 0.020 3.026 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.808 -0.302 1.697 1.00 0.00 H new ATOM 422 N TRP A 30 6.435 3.269 0.205 1.00 0.00 N ATOM 423 CA TRP A 30 7.243 3.911 -0.870 1.00 0.00 C ATOM 424 C TRP A 30 8.733 3.822 -0.545 1.00 0.00 C ATOM 425 O TRP A 30 9.121 3.553 0.574 1.00 0.00 O ATOM 426 CB TRP A 30 6.771 5.371 -0.925 1.00 0.00 C ATOM 427 CG TRP A 30 6.937 6.018 0.408 1.00 0.00 C ATOM 428 CD1 TRP A 30 8.090 6.060 1.105 1.00 0.00 C ATOM 429 CD2 TRP A 30 5.948 6.730 1.208 1.00 0.00 C ATOM 430 NE1 TRP A 30 7.872 6.731 2.286 1.00 0.00 N ATOM 431 CE2 TRP A 30 6.569 7.168 2.399 1.00 0.00 C ATOM 432 CE3 TRP A 30 4.587 7.030 1.024 1.00 0.00 C ATOM 433 CZ2 TRP A 30 5.869 7.881 3.372 1.00 0.00 C ATOM 434 CZ3 TRP A 30 3.877 7.748 2.001 1.00 0.00 C ATOM 435 CH2 TRP A 30 4.518 8.172 3.174 1.00 0.00 C ATOM 0 H TRP A 30 6.006 3.910 0.873 1.00 0.00 H new ATOM 0 HA TRP A 30 7.108 3.416 -1.832 1.00 0.00 H new ATOM 0 HB2 TRP A 30 7.342 5.917 -1.676 1.00 0.00 H new ATOM 0 HB3 TRP A 30 5.725 5.411 -1.229 1.00 0.00 H new ATOM 0 HD1 TRP A 30 9.031 5.636 0.788 1.00 0.00 H new ATOM 0 HE1 TRP A 30 8.589 6.887 2.994 1.00 0.00 H new ATOM 0 HE3 TRP A 30 4.083 6.706 0.125 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 6.369 8.206 4.273 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 2.832 7.975 1.848 1.00 0.00 H new ATOM 0 HH2 TRP A 30 3.968 8.723 3.923 1.00 0.00 H new