USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 234 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 THR OG1 : rot -40:sc= 0.349 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 177:sc= -0.612 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 THR OG1 : rot -96:sc= -2.2! USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -178:sc=-0.000728 (180deg=-0.0043) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= -0.851 K(o=-0.85,f=-1.9) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 152:sc= 0 (180deg=-0.322) USER MOD Single : A 32 ASN : amide:sc= -0.519 X(o=-0.52,f=-0.55) USER MOD ----------------------------------------------------------------- ATOM 30 N CYS A 3 -5.972 5.645 -4.180 1.00 1.00 N ATOM 31 CA CYS A 3 -5.963 5.787 -2.729 1.00 1.00 C ATOM 32 C CYS A 3 -5.642 7.212 -2.315 1.00 1.00 C ATOM 33 O CYS A 3 -5.421 8.088 -3.152 1.00 1.00 O ATOM 34 CB CYS A 3 -4.942 4.843 -2.098 1.00 1.00 C ATOM 35 SG CYS A 3 -5.306 3.076 -2.340 1.00 1.00 S ATOM 0 HA CYS A 3 -6.962 5.532 -2.375 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -3.958 5.060 -2.514 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -4.888 5.048 -1.029 1.00 1.00 H new ATOM 40 N THR A 4 -5.611 7.420 -1.010 1.00 1.00 N ATOM 41 CA THR A 4 -5.312 8.725 -0.439 1.00 1.00 C ATOM 42 C THR A 4 -5.021 8.598 1.053 1.00 1.00 C ATOM 43 O THR A 4 -5.770 9.109 1.886 1.00 1.00 O ATOM 44 CB THR A 4 -6.478 9.691 -0.665 1.00 1.00 C ATOM 45 OG1 THR A 4 -6.957 9.599 -1.995 1.00 1.00 O ATOM 46 CG2 THR A 4 -6.112 11.137 -0.409 1.00 1.00 C ATOM 0 H THR A 4 -5.791 6.693 -0.317 1.00 1.00 H new ATOM 0 HA THR A 4 -4.428 9.122 -0.938 1.00 1.00 H new ATOM 0 HB THR A 4 -7.244 9.392 0.051 1.00 1.00 H new ATOM 0 HG1 THR A 4 -6.200 9.504 -2.610 1.00 1.00 H new ATOM 0 HG21 THR A 4 -6.982 11.769 -0.587 1.00 1.00 H new ATOM 0 HG22 THR A 4 -5.785 11.252 0.624 1.00 1.00 H new ATOM 0 HG23 THR A 4 -5.305 11.432 -1.080 1.00 1.00 H new ATOM 54 N GLY A 5 -3.928 7.903 1.378 1.00 1.00 N ATOM 55 CA GLY A 5 -3.540 7.702 2.770 1.00 1.00 C ATOM 56 C GLY A 5 -3.870 8.887 3.660 1.00 1.00 C ATOM 57 O GLY A 5 -3.222 9.932 3.582 1.00 1.00 O ATOM 0 H GLY A 5 -3.301 7.473 0.698 1.00 1.00 H new ATOM 0 HA2 GLY A 5 -4.042 6.815 3.156 1.00 1.00 H new ATOM 0 HA3 GLY A 5 -2.469 7.508 2.817 1.00 1.00 H new ATOM 61 N SER A 6 -4.886 8.723 4.500 1.00 1.00 N ATOM 62 CA SER A 6 -5.314 9.785 5.403 1.00 1.00 C ATOM 63 C SER A 6 -4.895 9.498 6.820 1.00 1.00 C ATOM 64 O SER A 6 -4.398 10.357 7.548 1.00 1.00 O ATOM 65 CB SER A 6 -6.830 9.945 5.339 1.00 1.00 C ATOM 66 OG SER A 6 -7.195 11.157 4.703 1.00 1.00 O ATOM 0 H SER A 6 -5.429 7.863 4.574 1.00 1.00 H new ATOM 0 HA SER A 6 -4.834 10.711 5.084 1.00 1.00 H new ATOM 0 HB2 SER A 6 -7.264 9.104 4.799 1.00 1.00 H new ATOM 0 HB3 SER A 6 -7.243 9.923 6.348 1.00 1.00 H new ATOM 0 HG SER A 6 -8.172 11.231 4.675 1.00 1.00 H new ATOM 72 N LYS A 7 -5.120 8.278 7.173 1.00 1.00 N ATOM 73 CA LYS A 7 -4.803 7.768 8.499 1.00 1.00 C ATOM 74 C LYS A 7 -3.297 7.663 8.687 1.00 1.00 C ATOM 75 O LYS A 7 -2.714 8.372 9.508 1.00 1.00 O ATOM 76 CB LYS A 7 -5.454 6.400 8.714 1.00 1.00 C ATOM 77 CG LYS A 7 -6.856 6.478 9.294 1.00 1.00 C ATOM 78 CD LYS A 7 -7.906 6.589 8.200 1.00 1.00 C ATOM 79 CE LYS A 7 -8.418 5.221 7.780 1.00 1.00 C ATOM 80 NZ LYS A 7 -9.876 5.245 7.471 1.00 1.00 N ATOM 0 H LYS A 7 -5.535 7.583 6.553 1.00 1.00 H new ATOM 0 HA LYS A 7 -5.198 8.467 9.237 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -5.493 5.872 7.761 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -4.826 5.809 9.381 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -7.051 5.592 9.898 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -6.929 7.339 9.958 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -8.738 7.198 8.553 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -7.481 7.101 7.337 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -7.867 4.880 6.904 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -8.227 4.502 8.576 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -10.187 4.294 7.189 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -10.405 5.546 8.315 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -10.055 5.912 6.694 1.00 1.00 H new ATOM 94 N ASP A 8 -2.675 6.775 7.914 1.00 1.00 N ATOM 95 CA ASP A 8 -1.226 6.568 7.980 1.00 1.00 C ATOM 96 C ASP A 8 -0.829 5.238 7.341 1.00 1.00 C ATOM 97 O ASP A 8 -0.004 4.501 7.883 1.00 1.00 O ATOM 98 CB ASP A 8 -0.735 6.613 9.435 1.00 1.00 C ATOM 99 CG ASP A 8 -0.028 7.912 9.765 1.00 1.00 C ATOM 100 OD1 ASP A 8 1.002 8.208 9.122 1.00 1.00 O ATOM 101 OD2 ASP A 8 -0.502 8.634 10.666 1.00 1.00 O ATOM 0 H ASP A 8 -3.152 6.185 7.232 1.00 1.00 H new ATOM 0 HA ASP A 8 -0.753 7.376 7.421 1.00 1.00 H new ATOM 0 HB2 ASP A 8 -1.584 6.484 10.106 1.00 1.00 H new ATOM 0 HB3 ASP A 8 -0.057 5.778 9.613 1.00 1.00 H new ATOM 106 N CYS A 9 -1.414 4.931 6.188 1.00 1.00 N ATOM 107 CA CYS A 9 -1.105 3.687 5.491 1.00 1.00 C ATOM 108 C CYS A 9 -0.250 3.941 4.267 1.00 1.00 C ATOM 109 O CYS A 9 0.928 3.585 4.231 1.00 1.00 O ATOM 110 CB CYS A 9 -2.377 2.968 5.081 1.00 1.00 C ATOM 111 SG CYS A 9 -2.206 1.155 4.964 1.00 1.00 S ATOM 0 H CYS A 9 -2.100 5.522 5.719 1.00 1.00 H new ATOM 0 HA CYS A 9 -0.546 3.057 6.183 1.00 1.00 H new ATOM 0 HB2 CYS A 9 -3.162 3.202 5.801 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -2.704 3.354 4.116 1.00 1.00 H new ATOM 116 N TYR A 10 -0.853 4.557 3.264 1.00 1.00 N ATOM 117 CA TYR A 10 -0.155 4.862 2.025 1.00 1.00 C ATOM 118 C TYR A 10 1.194 5.517 2.300 1.00 1.00 C ATOM 119 O TYR A 10 2.109 5.432 1.487 1.00 1.00 O ATOM 120 CB TYR A 10 -1.012 5.777 1.148 1.00 1.00 C ATOM 121 CG TYR A 10 -1.258 5.229 -0.240 1.00 1.00 C ATOM 122 CD1 TYR A 10 -1.572 3.891 -0.432 1.00 1.00 C ATOM 123 CD2 TYR A 10 -1.173 6.051 -1.356 1.00 1.00 C ATOM 124 CE1 TYR A 10 -1.797 3.386 -1.698 1.00 1.00 C ATOM 125 CE2 TYR A 10 -1.398 5.554 -2.626 1.00 1.00 C ATOM 126 CZ TYR A 10 -1.708 4.220 -2.790 1.00 1.00 C ATOM 127 OH TYR A 10 -1.933 3.721 -4.052 1.00 1.00 O ATOM 0 H TYR A 10 -1.828 4.857 3.283 1.00 1.00 H new ATOM 0 HA TYR A 10 0.023 3.924 1.499 1.00 1.00 H new ATOM 0 HB2 TYR A 10 -1.971 5.943 1.639 1.00 1.00 H new ATOM 0 HB3 TYR A 10 -0.524 6.748 1.065 1.00 1.00 H new ATOM 0 HD1 TYR A 10 -1.642 3.234 0.422 1.00 1.00 H new ATOM 0 HD2 TYR A 10 -0.927 7.095 -1.230 1.00 1.00 H new ATOM 0 HE1 TYR A 10 -2.041 2.342 -1.831 1.00 1.00 H new ATOM 0 HE2 TYR A 10 -1.332 6.206 -3.484 1.00 1.00 H new ATOM 0 HH TYR A 10 -1.879 4.449 -4.706 1.00 1.00 H new ATOM 137 N ALA A 11 1.310 6.181 3.444 1.00 1.00 N ATOM 138 CA ALA A 11 2.558 6.850 3.799 1.00 1.00 C ATOM 139 C ALA A 11 3.658 5.855 4.159 1.00 1.00 C ATOM 140 O ALA A 11 4.569 5.623 3.364 1.00 1.00 O ATOM 141 CB ALA A 11 2.337 7.862 4.913 1.00 1.00 C ATOM 0 H ALA A 11 0.565 6.271 4.135 1.00 1.00 H new ATOM 0 HA ALA A 11 2.898 7.392 2.916 1.00 1.00 H new ATOM 0 HB1 ALA A 11 3.283 8.346 5.158 1.00 1.00 H new ATOM 0 HB2 ALA A 11 1.619 8.614 4.585 1.00 1.00 H new ATOM 0 HB3 ALA A 11 1.951 7.353 5.796 1.00 1.00 H new ATOM 147 N PRO A 12 3.593 5.235 5.355 1.00 1.00 N ATOM 148 CA PRO A 12 4.596 4.255 5.776 1.00 1.00 C ATOM 149 C PRO A 12 4.807 3.199 4.702 1.00 1.00 C ATOM 150 O PRO A 12 5.862 2.569 4.623 1.00 1.00 O ATOM 151 CB PRO A 12 3.998 3.629 7.048 1.00 1.00 C ATOM 152 CG PRO A 12 2.581 4.102 7.101 1.00 1.00 C ATOM 153 CD PRO A 12 2.548 5.411 6.370 1.00 1.00 C ATOM 0 HA PRO A 12 5.573 4.706 5.950 1.00 1.00 H new ATOM 0 HB2 PRO A 12 4.047 2.541 7.009 1.00 1.00 H new ATOM 0 HB3 PRO A 12 4.549 3.942 7.935 1.00 1.00 H new ATOM 0 HG2 PRO A 12 1.912 3.379 6.635 1.00 1.00 H new ATOM 0 HG3 PRO A 12 2.250 4.224 8.132 1.00 1.00 H new ATOM 0 HD2 PRO A 12 1.573 5.600 5.920 1.00 1.00 H new ATOM 0 HD3 PRO A 12 2.762 6.251 7.031 1.00 1.00 H new ATOM 161 N CYS A 13 3.787 3.028 3.871 1.00 1.00 N ATOM 162 CA CYS A 13 3.825 2.072 2.781 1.00 1.00 C ATOM 163 C CYS A 13 4.617 2.607 1.613 1.00 1.00 C ATOM 164 O CYS A 13 5.607 2.013 1.199 1.00 1.00 O ATOM 165 CB CYS A 13 2.417 1.773 2.318 1.00 1.00 C ATOM 166 SG CYS A 13 2.179 0.105 1.630 1.00 1.00 S ATOM 0 H CYS A 13 2.913 3.549 3.937 1.00 1.00 H new ATOM 0 HA CYS A 13 4.306 1.165 3.146 1.00 1.00 H new ATOM 0 HB2 CYS A 13 1.737 1.904 3.160 1.00 1.00 H new ATOM 0 HB3 CYS A 13 2.134 2.506 1.563 1.00 1.00 H new ATOM 171 N ARG A 14 4.170 3.732 1.071 1.00 1.00 N ATOM 172 CA ARG A 14 4.847 4.325 -0.068 1.00 1.00 C ATOM 173 C ARG A 14 6.337 4.432 0.192 1.00 1.00 C ATOM 174 O ARG A 14 7.148 4.304 -0.723 1.00 1.00 O ATOM 175 CB ARG A 14 4.267 5.685 -0.419 1.00 1.00 C ATOM 176 CG ARG A 14 2.903 5.615 -1.088 1.00 1.00 C ATOM 177 CD ARG A 14 2.154 6.933 -0.968 1.00 1.00 C ATOM 178 NE ARG A 14 2.888 8.037 -1.583 1.00 1.00 N ATOM 179 CZ ARG A 14 3.032 8.189 -2.897 1.00 1.00 C ATOM 180 NH1 ARG A 14 2.496 7.312 -3.738 1.00 1.00 N ATOM 181 NH2 ARG A 14 3.713 9.222 -3.374 1.00 1.00 N ATOM 0 H ARG A 14 3.352 4.245 1.399 1.00 1.00 H new ATOM 0 HA ARG A 14 4.688 3.668 -0.923 1.00 1.00 H new ATOM 0 HB2 ARG A 14 4.186 6.281 0.490 1.00 1.00 H new ATOM 0 HB3 ARG A 14 4.960 6.206 -1.080 1.00 1.00 H new ATOM 0 HG2 ARG A 14 3.026 5.360 -2.141 1.00 1.00 H new ATOM 0 HG3 ARG A 14 2.314 4.818 -0.633 1.00 1.00 H new ATOM 0 HD2 ARG A 14 1.177 6.839 -1.441 1.00 1.00 H new ATOM 0 HD3 ARG A 14 1.978 7.156 0.084 1.00 1.00 H new ATOM 0 HE ARG A 14 3.315 8.731 -0.969 1.00 1.00 H new ATOM 0 HH11 ARG A 14 1.970 6.516 -3.378 1.00 1.00 H new ATOM 0 HH12 ARG A 14 2.610 7.435 -4.744 1.00 1.00 H new ATOM 0 HH21 ARG A 14 4.126 9.900 -2.734 1.00 1.00 H new ATOM 0 HH22 ARG A 14 3.824 9.339 -4.381 1.00 1.00 H new ATOM 195 N LYS A 15 6.698 4.620 1.452 1.00 1.00 N ATOM 196 CA LYS A 15 8.100 4.684 1.814 1.00 1.00 C ATOM 197 C LYS A 15 8.739 3.342 1.490 1.00 1.00 C ATOM 198 O LYS A 15 9.808 3.274 0.883 1.00 1.00 O ATOM 199 CB LYS A 15 8.261 5.012 3.301 1.00 1.00 C ATOM 200 CG LYS A 15 9.186 6.188 3.567 1.00 1.00 C ATOM 201 CD LYS A 15 10.597 5.724 3.894 1.00 1.00 C ATOM 202 CE LYS A 15 11.635 6.734 3.433 1.00 1.00 C ATOM 203 NZ LYS A 15 12.213 6.373 2.109 1.00 1.00 N ATOM 0 H LYS A 15 6.047 4.729 2.230 1.00 1.00 H new ATOM 0 HA LYS A 15 8.592 5.476 1.249 1.00 1.00 H new ATOM 0 HB2 LYS A 15 7.281 5.228 3.725 1.00 1.00 H new ATOM 0 HB3 LYS A 15 8.646 4.133 3.819 1.00 1.00 H new ATOM 0 HG2 LYS A 15 9.209 6.839 2.693 1.00 1.00 H new ATOM 0 HG3 LYS A 15 8.795 6.780 4.395 1.00 1.00 H new ATOM 0 HD2 LYS A 15 10.691 5.569 4.969 1.00 1.00 H new ATOM 0 HD3 LYS A 15 10.785 4.763 3.416 1.00 1.00 H new ATOM 0 HE2 LYS A 15 11.178 7.722 3.372 1.00 1.00 H new ATOM 0 HE3 LYS A 15 12.433 6.797 4.172 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 12.916 7.087 1.831 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 12.672 5.442 2.173 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 11.455 6.338 1.397 1.00 1.00 H new ATOM 217 N GLN A 16 8.051 2.272 1.886 1.00 1.00 N ATOM 218 CA GLN A 16 8.516 0.919 1.628 1.00 1.00 C ATOM 219 C GLN A 16 8.396 0.555 0.147 1.00 1.00 C ATOM 220 O GLN A 16 9.395 0.289 -0.521 1.00 1.00 O ATOM 221 CB GLN A 16 7.726 -0.081 2.473 1.00 1.00 C ATOM 222 CG GLN A 16 8.221 -1.513 2.343 1.00 1.00 C ATOM 223 CD GLN A 16 7.091 -2.522 2.350 1.00 1.00 C ATOM 224 OE1 GLN A 16 6.319 -2.615 1.395 1.00 1.00 O ATOM 225 NE2 GLN A 16 6.986 -3.286 3.432 1.00 1.00 N ATOM 0 H GLN A 16 7.165 2.322 2.389 1.00 1.00 H new ATOM 0 HA GLN A 16 9.570 0.874 1.902 1.00 1.00 H new ATOM 0 HB2 GLN A 16 7.779 0.219 3.520 1.00 1.00 H new ATOM 0 HB3 GLN A 16 6.676 -0.040 2.182 1.00 1.00 H new ATOM 0 HG2 GLN A 16 8.789 -1.615 1.418 1.00 1.00 H new ATOM 0 HG3 GLN A 16 8.905 -1.733 3.163 1.00 1.00 H new ATOM 0 HE21 GLN A 16 7.647 -3.175 4.201 1.00 1.00 H new ATOM 0 HE22 GLN A 16 6.244 -3.983 3.494 1.00 1.00 H new ATOM 234 N THR A 17 7.158 0.517 -0.350 1.00 1.00 N ATOM 235 CA THR A 17 6.888 0.155 -1.737 1.00 1.00 C ATOM 236 C THR A 17 7.324 1.232 -2.723 1.00 1.00 C ATOM 237 O THR A 17 8.017 0.951 -3.701 1.00 1.00 O ATOM 238 CB THR A 17 5.399 -0.153 -1.919 1.00 1.00 C ATOM 239 OG1 THR A 17 5.153 -0.688 -3.205 1.00 1.00 O ATOM 240 CG2 THR A 17 4.503 1.055 -1.748 1.00 1.00 C ATOM 0 H THR A 17 6.323 0.735 0.194 1.00 1.00 H new ATOM 0 HA THR A 17 7.479 -0.734 -1.955 1.00 1.00 H new ATOM 0 HB THR A 17 5.160 -0.872 -1.135 1.00 1.00 H new ATOM 0 HG1 THR A 17 4.862 0.028 -3.807 1.00 1.00 H new ATOM 0 HG21 THR A 17 3.463 0.760 -1.891 1.00 1.00 H new ATOM 0 HG22 THR A 17 4.630 1.463 -0.745 1.00 1.00 H new ATOM 0 HG23 THR A 17 4.770 1.813 -2.484 1.00 1.00 H new ATOM 248 N GLY A 18 6.893 2.455 -2.470 1.00 1.00 N ATOM 249 CA GLY A 18 7.219 3.556 -3.350 1.00 1.00 C ATOM 250 C GLY A 18 6.558 3.419 -4.698 1.00 1.00 C ATOM 251 O GLY A 18 7.036 2.698 -5.574 1.00 1.00 O ATOM 0 H GLY A 18 6.319 2.707 -1.665 1.00 1.00 H new ATOM 0 HA2 GLY A 18 6.908 4.493 -2.888 1.00 1.00 H new ATOM 0 HA3 GLY A 18 8.300 3.608 -3.480 1.00 1.00 H new ATOM 255 N CYS A 19 5.462 4.137 -4.843 1.00 1.00 N ATOM 256 CA CYS A 19 4.662 4.172 -6.059 1.00 1.00 C ATOM 257 C CYS A 19 3.210 4.537 -5.745 1.00 1.00 C ATOM 258 O CYS A 19 2.655 4.090 -4.741 1.00 1.00 O ATOM 259 CB CYS A 19 4.720 2.871 -6.832 1.00 1.00 C ATOM 260 SG CYS A 19 4.508 1.356 -5.839 1.00 1.00 S ATOM 0 H CYS A 19 5.090 4.729 -4.100 1.00 1.00 H new ATOM 0 HA CYS A 19 5.095 4.945 -6.694 1.00 1.00 H new ATOM 0 HB2 CYS A 19 3.948 2.891 -7.601 1.00 1.00 H new ATOM 0 HB3 CYS A 19 5.680 2.816 -7.345 1.00 1.00 H new ATOM 265 N PRO A 20 2.578 5.373 -6.591 1.00 1.00 N ATOM 266 CA PRO A 20 1.189 5.815 -6.386 1.00 1.00 C ATOM 267 C PRO A 20 0.174 4.672 -6.397 1.00 1.00 C ATOM 268 O PRO A 20 -0.979 4.862 -6.010 1.00 1.00 O ATOM 269 CB PRO A 20 0.927 6.757 -7.567 1.00 1.00 C ATOM 270 CG PRO A 20 2.277 7.149 -8.062 1.00 1.00 C ATOM 271 CD PRO A 20 3.169 5.972 -7.799 1.00 1.00 C ATOM 0 HA PRO A 20 1.073 6.278 -5.406 1.00 1.00 H new ATOM 0 HB2 PRO A 20 0.351 6.259 -8.347 1.00 1.00 H new ATOM 0 HB3 PRO A 20 0.353 7.630 -7.255 1.00 1.00 H new ATOM 0 HG2 PRO A 20 2.249 7.388 -9.125 1.00 1.00 H new ATOM 0 HG3 PRO A 20 2.640 8.037 -7.545 1.00 1.00 H new ATOM 0 HD2 PRO A 20 3.173 5.273 -8.636 1.00 1.00 H new ATOM 0 HD3 PRO A 20 4.202 6.277 -7.634 1.00 1.00 H new ATOM 279 N TYR A 21 0.590 3.495 -6.852 1.00 1.00 N ATOM 280 CA TYR A 21 -0.290 2.351 -6.924 1.00 1.00 C ATOM 281 C TYR A 21 -0.642 1.821 -5.534 1.00 1.00 C ATOM 282 O TYR A 21 0.026 2.132 -4.549 1.00 1.00 O ATOM 283 CB TYR A 21 0.370 1.249 -7.748 1.00 1.00 C ATOM 284 CG TYR A 21 1.447 1.726 -8.703 1.00 1.00 C ATOM 285 CD1 TYR A 21 1.224 2.806 -9.550 1.00 1.00 C ATOM 286 CD2 TYR A 21 2.683 1.092 -8.760 1.00 1.00 C ATOM 287 CE1 TYR A 21 2.201 3.240 -10.425 1.00 1.00 C ATOM 288 CE2 TYR A 21 3.666 1.522 -9.631 1.00 1.00 C ATOM 289 CZ TYR A 21 3.420 2.596 -10.461 1.00 1.00 C ATOM 290 OH TYR A 21 4.396 3.025 -11.330 1.00 1.00 O ATOM 0 H TYR A 21 1.540 3.315 -7.177 1.00 1.00 H new ATOM 0 HA TYR A 21 -1.217 2.668 -7.403 1.00 1.00 H new ATOM 0 HB2 TYR A 21 0.806 0.518 -7.067 1.00 1.00 H new ATOM 0 HB3 TYR A 21 -0.400 0.732 -8.320 1.00 1.00 H new ATOM 0 HD1 TYR A 21 0.271 3.314 -9.523 1.00 1.00 H new ATOM 0 HD2 TYR A 21 2.878 0.250 -8.113 1.00 1.00 H new ATOM 0 HE1 TYR A 21 2.011 4.079 -11.078 1.00 1.00 H new ATOM 0 HE2 TYR A 21 4.622 1.020 -9.662 1.00 1.00 H new ATOM 0 HH TYR A 21 5.194 2.465 -11.228 1.00 1.00 H new ATOM 300 N GLY A 22 -1.696 1.008 -5.473 1.00 1.00 N ATOM 301 CA GLY A 22 -2.129 0.426 -4.211 1.00 1.00 C ATOM 302 C GLY A 22 -3.488 -0.237 -4.318 1.00 1.00 C ATOM 303 O GLY A 22 -4.367 0.266 -5.017 1.00 1.00 O ATOM 0 H GLY A 22 -2.260 0.741 -6.279 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -1.394 -0.308 -3.881 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -2.166 1.204 -3.449 1.00 1.00 H new ATOM 307 N LYS A 23 -3.683 -1.356 -3.612 1.00 1.00 N ATOM 308 CA LYS A 23 -4.974 -2.038 -3.647 1.00 1.00 C ATOM 309 C LYS A 23 -5.711 -1.814 -2.337 1.00 1.00 C ATOM 310 O LYS A 23 -6.382 -2.705 -1.819 1.00 1.00 O ATOM 311 CB LYS A 23 -4.829 -3.541 -3.932 1.00 1.00 C ATOM 312 CG LYS A 23 -3.451 -4.104 -3.643 1.00 1.00 C ATOM 313 CD LYS A 23 -3.271 -5.481 -4.264 1.00 1.00 C ATOM 314 CE LYS A 23 -4.261 -6.483 -3.692 1.00 1.00 C ATOM 315 NZ LYS A 23 -3.912 -6.877 -2.300 1.00 1.00 N ATOM 0 H LYS A 23 -2.978 -1.798 -3.022 1.00 1.00 H new ATOM 0 HA LYS A 23 -5.552 -1.612 -4.467 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -5.562 -4.084 -3.335 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -5.071 -3.725 -4.979 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -2.691 -3.426 -4.031 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -3.301 -4.167 -2.565 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -3.402 -5.414 -5.344 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -2.254 -5.831 -4.087 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -5.262 -6.053 -3.707 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -4.286 -7.370 -4.325 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -4.592 -7.586 -1.959 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -2.953 -7.280 -2.283 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -3.946 -6.040 -1.683 1.00 1.00 H new ATOM 329 N CYS A 24 -5.568 -0.606 -1.809 1.00 1.00 N ATOM 330 CA CYS A 24 -6.200 -0.231 -0.556 1.00 1.00 C ATOM 331 C CYS A 24 -7.717 -0.136 -0.714 1.00 1.00 C ATOM 332 O CYS A 24 -8.218 0.542 -1.611 1.00 1.00 O ATOM 333 CB CYS A 24 -5.607 1.095 -0.055 1.00 1.00 C ATOM 334 SG CYS A 24 -6.415 2.596 -0.709 1.00 1.00 S ATOM 0 H CYS A 24 -5.014 0.136 -2.236 1.00 1.00 H new ATOM 0 HA CYS A 24 -6.001 -1.004 0.186 1.00 1.00 H new ATOM 0 HB2 CYS A 24 -5.665 1.114 1.033 1.00 1.00 H new ATOM 0 HB3 CYS A 24 -4.550 1.126 -0.318 1.00 1.00 H new ATOM 339 N MET A 25 -8.439 -0.822 0.163 1.00 1.00 N ATOM 340 CA MET A 25 -9.897 -0.818 0.126 1.00 1.00 C ATOM 341 C MET A 25 -10.462 -0.103 1.344 1.00 1.00 C ATOM 342 O MET A 25 -9.916 -0.200 2.443 1.00 1.00 O ATOM 343 CB MET A 25 -10.431 -2.250 0.064 1.00 1.00 C ATOM 344 CG MET A 25 -11.684 -2.397 -0.783 1.00 1.00 C ATOM 345 SD MET A 25 -13.194 -2.404 0.203 1.00 1.00 S ATOM 346 CE MET A 25 -13.532 -4.160 0.290 1.00 1.00 C ATOM 0 H MET A 25 -8.038 -1.389 0.910 1.00 1.00 H new ATOM 0 HA MET A 25 -10.215 -0.284 -0.769 1.00 1.00 H new ATOM 0 HB2 MET A 25 -9.654 -2.901 -0.336 1.00 1.00 H new ATOM 0 HB3 MET A 25 -10.645 -2.593 1.076 1.00 1.00 H new ATOM 0 HG2 MET A 25 -11.729 -1.580 -1.503 1.00 1.00 H new ATOM 0 HG3 MET A 25 -11.624 -3.323 -1.355 1.00 1.00 H new ATOM 0 HE1 MET A 25 -14.439 -4.328 0.870 1.00 1.00 H new ATOM 0 HE2 MET A 25 -13.667 -4.555 -0.717 1.00 1.00 H new ATOM 0 HE3 MET A 25 -12.696 -4.668 0.770 1.00 1.00 H new ATOM 356 N ASN A 26 -11.559 0.620 1.141 1.00 1.00 N ATOM 357 CA ASN A 26 -12.200 1.362 2.226 1.00 1.00 C ATOM 358 C ASN A 26 -12.327 0.510 3.481 1.00 1.00 C ATOM 359 O ASN A 26 -12.897 -0.581 3.455 1.00 1.00 O ATOM 360 CB ASN A 26 -13.582 1.872 1.808 1.00 1.00 C ATOM 361 CG ASN A 26 -14.274 0.965 0.806 1.00 1.00 C ATOM 362 OD1 ASN A 26 -14.792 -0.092 1.163 1.00 1.00 O ATOM 363 ND2 ASN A 26 -14.284 1.378 -0.456 1.00 1.00 N ATOM 0 H ASN A 26 -12.024 0.709 0.237 1.00 1.00 H new ATOM 0 HA ASN A 26 -11.562 2.217 2.448 1.00 1.00 H new ATOM 0 HB2 ASN A 26 -14.210 1.970 2.694 1.00 1.00 H new ATOM 0 HB3 ASN A 26 -13.480 2.868 1.377 1.00 1.00 H new ATOM 0 HD21 ASN A 26 -14.734 0.811 -1.175 1.00 1.00 H new ATOM 0 HD22 ASN A 26 -13.842 2.262 -0.707 1.00 1.00 H new ATOM 370 N ARG A 27 -11.781 1.020 4.577 1.00 1.00 N ATOM 371 CA ARG A 27 -11.812 0.320 5.857 1.00 1.00 C ATOM 372 C ARG A 27 -10.833 -0.845 5.852 1.00 1.00 C ATOM 373 O ARG A 27 -11.026 -1.840 6.552 1.00 1.00 O ATOM 374 CB ARG A 27 -13.226 -0.177 6.171 1.00 1.00 C ATOM 375 CG ARG A 27 -13.655 0.089 7.604 1.00 1.00 C ATOM 376 CD ARG A 27 -15.067 0.648 7.671 1.00 1.00 C ATOM 377 NE ARG A 27 -15.686 0.424 8.975 1.00 1.00 N ATOM 378 CZ ARG A 27 -16.006 -0.780 9.446 1.00 1.00 C ATOM 379 NH1 ARG A 27 -15.768 -1.868 8.724 1.00 1.00 N ATOM 380 NH2 ARG A 27 -16.565 -0.896 10.643 1.00 1.00 N ATOM 0 H ARG A 27 -11.308 1.923 4.606 1.00 1.00 H new ATOM 0 HA ARG A 27 -11.514 1.023 6.635 1.00 1.00 H new ATOM 0 HB2 ARG A 27 -13.931 0.304 5.493 1.00 1.00 H new ATOM 0 HB3 ARG A 27 -13.278 -1.248 5.977 1.00 1.00 H new ATOM 0 HG2 ARG A 27 -13.602 -0.836 8.178 1.00 1.00 H new ATOM 0 HG3 ARG A 27 -12.962 0.792 8.067 1.00 1.00 H new ATOM 0 HD2 ARG A 27 -15.043 1.717 7.460 1.00 1.00 H new ATOM 0 HD3 ARG A 27 -15.677 0.184 6.896 1.00 1.00 H new ATOM 0 HE ARG A 27 -15.885 1.237 9.559 1.00 1.00 H new ATOM 0 HH11 ARG A 27 -15.338 -1.785 7.803 1.00 1.00 H new ATOM 0 HH12 ARG A 27 -16.015 -2.787 9.090 1.00 1.00 H new ATOM 0 HH21 ARG A 27 -16.750 -0.063 11.202 1.00 1.00 H new ATOM 0 HH22 ARG A 27 -16.810 -1.818 11.004 1.00 1.00 H new ATOM 394 N LYS A 28 -9.778 -0.710 5.055 1.00 1.00 N ATOM 395 CA LYS A 28 -8.750 -1.745 4.948 1.00 1.00 C ATOM 396 C LYS A 28 -7.810 -1.467 3.783 1.00 1.00 C ATOM 397 O LYS A 28 -8.036 -1.920 2.661 1.00 1.00 O ATOM 398 CB LYS A 28 -9.389 -3.129 4.785 1.00 1.00 C ATOM 399 CG LYS A 28 -9.366 -3.964 6.055 1.00 1.00 C ATOM 400 CD LYS A 28 -8.135 -4.854 6.115 1.00 1.00 C ATOM 401 CE LYS A 28 -8.341 -6.028 7.058 1.00 1.00 C ATOM 402 NZ LYS A 28 -7.057 -6.699 7.399 1.00 1.00 N ATOM 0 H LYS A 28 -9.610 0.109 4.471 1.00 1.00 H new ATOM 0 HA LYS A 28 -8.170 -1.730 5.871 1.00 1.00 H new ATOM 0 HB2 LYS A 28 -10.422 -3.007 4.459 1.00 1.00 H new ATOM 0 HB3 LYS A 28 -8.868 -3.670 3.995 1.00 1.00 H new ATOM 0 HG2 LYS A 28 -9.383 -3.307 6.924 1.00 1.00 H new ATOM 0 HG3 LYS A 28 -10.264 -4.580 6.103 1.00 1.00 H new ATOM 0 HD2 LYS A 28 -7.904 -5.225 5.116 1.00 1.00 H new ATOM 0 HD3 LYS A 28 -7.277 -4.268 6.444 1.00 1.00 H new ATOM 0 HE2 LYS A 28 -8.822 -5.679 7.972 1.00 1.00 H new ATOM 0 HE3 LYS A 28 -9.016 -6.749 6.598 1.00 1.00 H new ATOM 0 HZ1 LYS A 28 -7.241 -7.494 8.044 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 -6.610 -7.055 6.530 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -6.422 -6.018 7.862 1.00 1.00 H new ATOM 416 N CYS A 29 -6.755 -0.713 4.063 1.00 1.00 N ATOM 417 CA CYS A 29 -5.769 -0.361 3.059 1.00 1.00 C ATOM 418 C CYS A 29 -4.947 -1.577 2.649 1.00 1.00 C ATOM 419 O CYS A 29 -4.965 -2.608 3.321 1.00 1.00 O ATOM 420 CB CYS A 29 -4.888 0.767 3.605 1.00 1.00 C ATOM 421 SG CYS A 29 -3.108 0.683 3.204 1.00 1.00 S ATOM 0 H CYS A 29 -6.562 -0.331 4.989 1.00 1.00 H new ATOM 0 HA CYS A 29 -6.272 -0.009 2.158 1.00 1.00 H new ATOM 0 HB2 CYS A 29 -5.277 1.714 3.231 1.00 1.00 H new ATOM 0 HB3 CYS A 29 -4.992 0.786 4.690 1.00 1.00 H new ATOM 426 N LYS A 30 -4.234 -1.446 1.538 1.00 1.00 N ATOM 427 CA LYS A 30 -3.409 -2.535 1.031 1.00 1.00 C ATOM 428 C LYS A 30 -2.688 -2.146 -0.259 1.00 1.00 C ATOM 429 O LYS A 30 -3.226 -2.304 -1.352 1.00 1.00 O ATOM 430 CB LYS A 30 -4.265 -3.780 0.787 1.00 1.00 C ATOM 431 CG LYS A 30 -3.564 -5.080 1.150 1.00 1.00 C ATOM 432 CD LYS A 30 -4.477 -6.279 0.950 1.00 1.00 C ATOM 433 CE LYS A 30 -5.290 -6.575 2.200 1.00 1.00 C ATOM 434 NZ LYS A 30 -6.644 -5.962 2.140 1.00 1.00 N ATOM 0 H LYS A 30 -4.210 -0.598 0.971 1.00 1.00 H new ATOM 0 HA LYS A 30 -2.655 -2.752 1.787 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -5.184 -3.698 1.367 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -4.553 -3.813 -0.264 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -2.670 -5.196 0.538 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -3.236 -5.040 2.189 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -5.150 -6.090 0.114 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -3.880 -7.152 0.688 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -5.385 -7.654 2.324 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -4.760 -6.199 3.075 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -7.306 -6.526 2.710 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -6.603 -4.993 2.515 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -6.971 -5.938 1.153 1.00 1.00 H new ATOM 448 N CYS A 31 -1.461 -1.654 -0.108 1.00 1.00 N ATOM 449 CA CYS A 31 -0.613 -1.249 -1.238 1.00 1.00 C ATOM 450 C CYS A 31 -0.709 -2.202 -2.411 1.00 1.00 C ATOM 451 O CYS A 31 -1.350 -3.245 -2.352 1.00 1.00 O ATOM 452 CB CYS A 31 0.843 -1.169 -0.778 1.00 1.00 C ATOM 453 SG CYS A 31 1.342 0.476 -0.181 1.00 1.00 S ATOM 0 H CYS A 31 -1.021 -1.523 0.803 1.00 1.00 H new ATOM 0 HA CYS A 31 -0.969 -0.275 -1.575 1.00 1.00 H new ATOM 0 HB2 CYS A 31 1.002 -1.897 0.018 1.00 1.00 H new ATOM 0 HB3 CYS A 31 1.491 -1.456 -1.606 1.00 1.00 H new ATOM 458 N ASN A 32 -0.078 -1.790 -3.484 1.00 1.00 N ATOM 459 CA ASN A 32 -0.050 -2.544 -4.722 1.00 1.00 C ATOM 460 C ASN A 32 1.165 -3.454 -4.782 1.00 1.00 C ATOM 461 O ASN A 32 1.992 -3.476 -3.871 1.00 1.00 O ATOM 462 CB ASN A 32 0.005 -1.571 -5.875 1.00 1.00 C ATOM 463 CG ASN A 32 -0.670 -2.093 -7.129 1.00 1.00 C ATOM 464 OD1 ASN A 32 -1.842 -2.471 -7.106 1.00 1.00 O ATOM 465 ND2 ASN A 32 0.069 -2.117 -8.232 1.00 1.00 N ATOM 0 H ASN A 32 0.438 -0.911 -3.526 1.00 1.00 H new ATOM 0 HA ASN A 32 -0.945 -3.164 -4.778 1.00 1.00 H new ATOM 0 HB2 ASN A 32 -0.470 -0.636 -5.576 1.00 1.00 H new ATOM 0 HB3 ASN A 32 1.047 -1.342 -6.099 1.00 1.00 H new ATOM 0 HD21 ASN A 32 -0.330 -2.458 -9.106 1.00 1.00 H new ATOM 0 HD22 ASN A 32 1.036 -1.794 -8.205 1.00 1.00 H new ATOM 472 N ARG A 33 1.273 -4.181 -5.882 1.00 1.00 N ATOM 473 CA ARG A 33 2.399 -5.078 -6.097 1.00 1.00 C ATOM 474 C ARG A 33 3.512 -4.333 -6.815 1.00 1.00 C ATOM 475 O ARG A 33 3.653 -4.410 -8.035 1.00 1.00 O ATOM 476 CB ARG A 33 1.973 -6.307 -6.902 1.00 1.00 C ATOM 477 CG ARG A 33 3.087 -7.319 -7.106 1.00 1.00 C ATOM 478 CD ARG A 33 3.658 -7.794 -5.779 1.00 1.00 C ATOM 479 NE ARG A 33 4.859 -7.051 -5.402 1.00 1.00 N ATOM 480 CZ ARG A 33 6.053 -7.238 -5.960 1.00 1.00 C ATOM 481 NH1 ARG A 33 6.210 -8.144 -6.918 1.00 1.00 N ATOM 482 NH2 ARG A 33 7.092 -6.521 -5.558 1.00 1.00 N ATOM 0 H ARG A 33 0.593 -4.168 -6.642 1.00 1.00 H new ATOM 0 HA ARG A 33 2.763 -5.423 -5.129 1.00 1.00 H new ATOM 0 HB2 ARG A 33 1.141 -6.793 -6.393 1.00 1.00 H new ATOM 0 HB3 ARG A 33 1.605 -5.983 -7.876 1.00 1.00 H new ATOM 0 HG2 ARG A 33 2.706 -8.173 -7.666 1.00 1.00 H new ATOM 0 HG3 ARG A 33 3.880 -6.873 -7.706 1.00 1.00 H new ATOM 0 HD2 ARG A 33 2.904 -7.684 -5.000 1.00 1.00 H new ATOM 0 HD3 ARG A 33 3.895 -8.856 -5.846 1.00 1.00 H new ATOM 0 HE ARG A 33 4.777 -6.348 -4.668 1.00 1.00 H new ATOM 0 HH11 ARG A 33 5.414 -8.700 -7.229 1.00 1.00 H new ATOM 0 HH12 ARG A 33 7.127 -8.284 -7.343 1.00 1.00 H new ATOM 0 HH21 ARG A 33 6.977 -5.826 -4.821 1.00 1.00 H new ATOM 0 HH22 ARG A 33 8.007 -6.664 -5.986 1.00 1.00 H new ATOM 496 N CYS A 34 4.284 -3.596 -6.033 1.00 1.00 N ATOM 497 CA CYS A 34 5.384 -2.801 -6.559 1.00 1.00 C ATOM 498 C CYS A 34 6.699 -3.571 -6.514 1.00 1.00 C ATOM 499 O CYS A 34 7.272 -3.826 -7.594 1.00 1.00 O ATOM 500 CB CYS A 34 5.498 -1.511 -5.766 1.00 1.00 C ATOM 501 SG CYS A 34 5.685 -0.008 -6.780 1.00 1.00 S ATOM 502 OXT CYS A 34 7.146 -3.915 -5.400 1.00 1.00 O ATOM 0 H CYS A 34 4.168 -3.531 -5.022 1.00 1.00 H new ATOM 0 HA CYS A 34 5.176 -2.570 -7.604 1.00 1.00 H new ATOM 0 HB2 CYS A 34 4.610 -1.404 -5.142 1.00 1.00 H new ATOM 0 HB3 CYS A 34 6.352 -1.588 -5.094 1.00 1.00 H new