USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 225 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 Set 1.1: A 6 SER OG : rot -83:sc= 1.63 USER MOD Set 1.2: A 7 LYS NZ :NH3+ 140:sc= 1.01 (180deg=-0.0835) USER MOD Set 1.3: A 10 TYR OH : rot 30:sc= 0.409 USER MOD Single : A 2 SER OG : rot 180:sc= -0.312 USER MOD Single : A 4 THR OG1 : rot 95:sc= 0.121 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN :FLIP amide:sc= -0.925 F(o=-2.2!,f=-0.93) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.0834 K(o=-0.083,f=-2.1) USER MOD Single : A 23 LYS NZ :NH3+ -135:sc= 0.822 (180deg=-0.261) USER MOD Single : A 26 ASN : amide:sc= -0.595 K(o=-0.59,f=-1.8) USER MOD Single : A 27 LYS NZ :NH3+ 152:sc= -0.269 (180deg=-1.07) USER MOD Single : A 28 SER OG : rot 180:sc= -0.221 USER MOD Single : A 30 LYS NZ :NH3+ -179:sc= 0.921 (180deg=0.92) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 19 N SER A 2 3.782 -1.380 -2.269 1.00 1.00 N ATOM 20 CA SER A 2 4.591 -2.587 -2.637 1.00 1.00 C ATOM 21 C SER A 2 6.091 -2.311 -2.586 1.00 1.00 C ATOM 22 O SER A 2 6.587 -1.426 -3.257 1.00 1.00 O ATOM 23 CB SER A 2 4.175 -3.032 -4.053 1.00 1.00 C ATOM 24 OG SER A 2 4.999 -4.154 -4.336 1.00 1.00 O ATOM 0 HA SER A 2 4.395 -3.377 -1.912 1.00 1.00 H new ATOM 0 HB2 SER A 2 3.118 -3.297 -4.090 1.00 1.00 H new ATOM 0 HB3 SER A 2 4.329 -2.234 -4.780 1.00 1.00 H new ATOM 0 HG SER A 2 4.789 -4.497 -5.230 1.00 1.00 H new ATOM 30 N CYS A 3 6.755 -3.094 -1.775 1.00 1.00 N ATOM 31 CA CYS A 3 8.239 -2.937 -1.617 1.00 1.00 C ATOM 32 C CYS A 3 8.943 -4.253 -1.978 1.00 1.00 C ATOM 33 O CYS A 3 8.308 -5.162 -2.475 1.00 1.00 O ATOM 34 CB CYS A 3 8.483 -2.541 -0.174 1.00 1.00 C ATOM 35 SG CYS A 3 7.770 -3.730 0.964 1.00 1.00 S ATOM 0 H CYS A 3 6.337 -3.836 -1.214 1.00 1.00 H new ATOM 0 HA CYS A 3 8.642 -2.174 -2.283 1.00 1.00 H new ATOM 0 HB2 CYS A 3 9.555 -2.461 0.006 1.00 1.00 H new ATOM 0 HB3 CYS A 3 8.054 -1.556 0.011 1.00 1.00 H new ATOM 40 N THR A 4 10.227 -4.324 -1.725 1.00 1.00 N ATOM 41 CA THR A 4 10.992 -5.573 -2.047 1.00 1.00 C ATOM 42 C THR A 4 11.534 -6.206 -0.760 1.00 1.00 C ATOM 43 O THR A 4 11.420 -7.400 -0.560 1.00 1.00 O ATOM 44 CB THR A 4 12.156 -5.207 -2.992 1.00 1.00 C ATOM 45 OG1 THR A 4 11.546 -4.575 -4.112 1.00 1.00 O ATOM 46 CG2 THR A 4 12.815 -6.465 -3.588 1.00 1.00 C ATOM 0 H THR A 4 10.779 -3.573 -1.310 1.00 1.00 H new ATOM 0 HA THR A 4 10.335 -6.295 -2.532 1.00 1.00 H new ATOM 0 HB THR A 4 12.890 -4.614 -2.446 1.00 1.00 H new ATOM 0 HG1 THR A 4 11.552 -3.604 -3.983 1.00 1.00 H new ATOM 0 HG21 THR A 4 13.630 -6.170 -4.248 1.00 1.00 H new ATOM 0 HG22 THR A 4 13.207 -7.087 -2.783 1.00 1.00 H new ATOM 0 HG23 THR A 4 12.075 -7.030 -4.155 1.00 1.00 H new ATOM 54 N GLY A 5 12.106 -5.372 0.055 1.00 1.00 N ATOM 55 CA GLY A 5 12.683 -5.837 1.354 1.00 1.00 C ATOM 56 C GLY A 5 12.586 -4.746 2.423 1.00 1.00 C ATOM 57 O GLY A 5 12.089 -3.663 2.179 1.00 1.00 O ATOM 0 H GLY A 5 12.203 -4.372 -0.121 1.00 1.00 H new ATOM 0 HA2 GLY A 5 12.155 -6.729 1.691 1.00 1.00 H new ATOM 0 HA3 GLY A 5 13.726 -6.119 1.212 1.00 1.00 H new ATOM 61 N SER A 6 13.066 -5.070 3.598 1.00 1.00 N ATOM 62 CA SER A 6 13.037 -4.089 4.726 1.00 1.00 C ATOM 63 C SER A 6 13.868 -2.887 4.241 1.00 1.00 C ATOM 64 O SER A 6 13.488 -1.747 4.422 1.00 1.00 O ATOM 65 CB SER A 6 13.658 -4.752 5.965 1.00 1.00 C ATOM 66 OG SER A 6 13.502 -3.784 6.994 1.00 1.00 O ATOM 0 H SER A 6 13.478 -5.975 3.825 1.00 1.00 H new ATOM 0 HA SER A 6 12.032 -3.769 5.000 1.00 1.00 H new ATOM 0 HB2 SER A 6 13.150 -5.684 6.215 1.00 1.00 H new ATOM 0 HB3 SER A 6 14.708 -4.995 5.803 1.00 1.00 H new ATOM 0 HG SER A 6 14.235 -3.135 6.947 1.00 1.00 H new ATOM 72 N LYS A 7 14.985 -3.216 3.633 1.00 1.00 N ATOM 73 CA LYS A 7 15.938 -2.202 3.076 1.00 1.00 C ATOM 74 C LYS A 7 15.144 -1.250 2.156 1.00 1.00 C ATOM 75 O LYS A 7 15.299 -0.049 2.199 1.00 1.00 O ATOM 76 CB LYS A 7 17.037 -2.894 2.241 1.00 1.00 C ATOM 77 CG LYS A 7 17.687 -4.135 2.920 1.00 1.00 C ATOM 78 CD LYS A 7 18.392 -3.834 4.271 1.00 1.00 C ATOM 79 CE LYS A 7 17.397 -3.878 5.448 1.00 1.00 C ATOM 80 NZ LYS A 7 18.146 -3.835 6.735 1.00 1.00 N ATOM 0 H LYS A 7 15.284 -4.181 3.496 1.00 1.00 H new ATOM 0 HA LYS A 7 16.407 -1.658 3.896 1.00 1.00 H new ATOM 0 HB2 LYS A 7 16.609 -3.202 1.287 1.00 1.00 H new ATOM 0 HB3 LYS A 7 17.818 -2.167 2.020 1.00 1.00 H new ATOM 0 HG2 LYS A 7 16.916 -4.888 3.086 1.00 1.00 H new ATOM 0 HG3 LYS A 7 18.414 -4.570 2.234 1.00 1.00 H new ATOM 0 HD2 LYS A 7 19.187 -4.561 4.438 1.00 1.00 H new ATOM 0 HD3 LYS A 7 18.862 -2.852 4.227 1.00 1.00 H new ATOM 0 HE2 LYS A 7 16.709 -3.035 5.388 1.00 1.00 H new ATOM 0 HE3 LYS A 7 16.795 -4.785 5.395 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 17.641 -3.226 7.410 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 18.222 -4.796 7.125 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 19.099 -3.453 6.569 1.00 1.00 H new ATOM 94 N ASP A 8 14.317 -1.857 1.340 1.00 1.00 N ATOM 95 CA ASP A 8 13.457 -1.104 0.371 1.00 1.00 C ATOM 96 C ASP A 8 12.569 -0.136 1.166 1.00 1.00 C ATOM 97 O ASP A 8 12.454 1.016 0.853 1.00 1.00 O ATOM 98 CB ASP A 8 12.588 -2.115 -0.391 1.00 1.00 C ATOM 99 CG ASP A 8 11.840 -1.477 -1.576 1.00 1.00 C ATOM 100 OD1 ASP A 8 11.032 -0.600 -1.319 1.00 1.00 O ATOM 101 OD2 ASP A 8 12.117 -1.911 -2.683 1.00 1.00 O ATOM 0 H ASP A 8 14.199 -2.869 1.304 1.00 1.00 H new ATOM 0 HA ASP A 8 14.063 -0.541 -0.339 1.00 1.00 H new ATOM 0 HB2 ASP A 8 13.217 -2.926 -0.757 1.00 1.00 H new ATOM 0 HB3 ASP A 8 11.865 -2.557 0.295 1.00 1.00 H new ATOM 106 N CYS A 9 11.973 -0.701 2.185 1.00 1.00 N ATOM 107 CA CYS A 9 11.059 0.061 3.080 1.00 1.00 C ATOM 108 C CYS A 9 11.761 1.098 3.984 1.00 1.00 C ATOM 109 O CYS A 9 11.089 1.873 4.640 1.00 1.00 O ATOM 110 CB CYS A 9 10.305 -0.913 3.951 1.00 1.00 C ATOM 111 SG CYS A 9 8.946 -0.259 4.948 1.00 1.00 S ATOM 0 H CYS A 9 12.087 -1.683 2.437 1.00 1.00 H new ATOM 0 HA CYS A 9 10.396 0.627 2.426 1.00 1.00 H new ATOM 0 HB2 CYS A 9 9.905 -1.698 3.310 1.00 1.00 H new ATOM 0 HB3 CYS A 9 11.020 -1.385 4.625 1.00 1.00 H new ATOM 116 N TYR A 10 13.072 1.110 3.996 1.00 1.00 N ATOM 117 CA TYR A 10 13.824 2.088 4.842 1.00 1.00 C ATOM 118 C TYR A 10 13.732 3.536 4.352 1.00 1.00 C ATOM 119 O TYR A 10 13.725 4.444 5.156 1.00 1.00 O ATOM 120 CB TYR A 10 15.286 1.660 4.895 1.00 1.00 C ATOM 121 CG TYR A 10 15.527 0.524 5.920 1.00 1.00 C ATOM 122 CD1 TYR A 10 14.494 -0.124 6.571 1.00 1.00 C ATOM 123 CD2 TYR A 10 16.825 0.153 6.213 1.00 1.00 C ATOM 124 CE1 TYR A 10 14.757 -1.120 7.483 1.00 1.00 C ATOM 125 CE2 TYR A 10 17.084 -0.831 7.129 1.00 1.00 C ATOM 126 CZ TYR A 10 16.051 -1.484 7.771 1.00 1.00 C ATOM 127 OH TYR A 10 16.308 -2.483 8.687 1.00 1.00 O ATOM 0 H TYR A 10 13.658 0.478 3.451 1.00 1.00 H new ATOM 0 HA TYR A 10 13.364 2.075 5.830 1.00 1.00 H new ATOM 0 HB2 TYR A 10 15.601 1.327 3.906 1.00 1.00 H new ATOM 0 HB3 TYR A 10 15.905 2.519 5.155 1.00 1.00 H new ATOM 0 HD1 TYR A 10 13.472 0.154 6.362 1.00 1.00 H new ATOM 0 HD2 TYR A 10 17.646 0.645 5.713 1.00 1.00 H new ATOM 0 HE1 TYR A 10 13.938 -1.621 7.978 1.00 1.00 H new ATOM 0 HE2 TYR A 10 18.106 -1.099 7.351 1.00 1.00 H new ATOM 0 HH TYR A 10 15.570 -3.128 8.684 1.00 1.00 H new ATOM 137 N ALA A 11 13.672 3.723 3.060 1.00 1.00 N ATOM 138 CA ALA A 11 13.576 5.107 2.502 1.00 1.00 C ATOM 139 C ALA A 11 12.241 5.781 2.920 1.00 1.00 C ATOM 140 O ALA A 11 12.274 6.910 3.373 1.00 1.00 O ATOM 141 CB ALA A 11 13.688 5.029 0.965 1.00 1.00 C ATOM 0 H ALA A 11 13.685 2.977 2.365 1.00 1.00 H new ATOM 0 HA ALA A 11 14.388 5.716 2.899 1.00 1.00 H new ATOM 0 HB1 ALA A 11 13.620 6.032 0.544 1.00 1.00 H new ATOM 0 HB2 ALA A 11 14.645 4.585 0.692 1.00 1.00 H new ATOM 0 HB3 ALA A 11 12.878 4.414 0.572 1.00 1.00 H new ATOM 147 N PRO A 12 11.111 5.106 2.779 1.00 1.00 N ATOM 148 CA PRO A 12 9.786 5.668 3.153 1.00 1.00 C ATOM 149 C PRO A 12 9.779 5.662 4.678 1.00 1.00 C ATOM 150 O PRO A 12 9.406 6.643 5.280 1.00 1.00 O ATOM 151 CB PRO A 12 8.769 4.731 2.513 1.00 1.00 C ATOM 152 CG PRO A 12 9.482 3.380 2.626 1.00 1.00 C ATOM 153 CD PRO A 12 10.950 3.722 2.264 1.00 1.00 C ATOM 0 HA PRO A 12 9.563 6.681 2.819 1.00 1.00 H new ATOM 0 HB2 PRO A 12 7.816 4.737 3.042 1.00 1.00 H new ATOM 0 HB3 PRO A 12 8.560 4.999 1.477 1.00 1.00 H new ATOM 0 HG2 PRO A 12 9.401 2.965 3.631 1.00 1.00 H new ATOM 0 HG3 PRO A 12 9.060 2.644 1.942 1.00 1.00 H new ATOM 0 HD2 PRO A 12 11.652 3.033 2.734 1.00 1.00 H new ATOM 0 HD3 PRO A 12 11.123 3.669 1.189 1.00 1.00 H new ATOM 161 N CYS A 13 10.184 4.549 5.248 1.00 1.00 N ATOM 162 CA CYS A 13 10.236 4.422 6.762 1.00 1.00 C ATOM 163 C CYS A 13 10.813 5.696 7.393 1.00 1.00 C ATOM 164 O CYS A 13 10.232 6.347 8.247 1.00 1.00 O ATOM 165 CB CYS A 13 11.127 3.240 7.106 1.00 1.00 C ATOM 166 SG CYS A 13 11.962 3.080 8.702 1.00 1.00 S ATOM 0 H CYS A 13 10.483 3.717 4.739 1.00 1.00 H new ATOM 0 HA CYS A 13 9.229 4.274 7.151 1.00 1.00 H new ATOM 0 HB2 CYS A 13 10.518 2.345 6.983 1.00 1.00 H new ATOM 0 HB3 CYS A 13 11.905 3.204 6.343 1.00 1.00 H new ATOM 171 N ARG A 14 11.989 5.952 6.893 1.00 1.00 N ATOM 172 CA ARG A 14 12.804 7.132 7.303 1.00 1.00 C ATOM 173 C ARG A 14 12.024 8.413 7.010 1.00 1.00 C ATOM 174 O ARG A 14 11.723 9.168 7.916 1.00 1.00 O ATOM 175 CB ARG A 14 14.106 7.088 6.528 1.00 1.00 C ATOM 176 CG ARG A 14 15.029 8.194 6.891 1.00 1.00 C ATOM 177 CD ARG A 14 16.343 8.107 6.086 1.00 1.00 C ATOM 178 NE ARG A 14 17.016 6.810 6.402 1.00 1.00 N ATOM 179 CZ ARG A 14 18.202 6.805 6.949 1.00 1.00 C ATOM 180 NH1 ARG A 14 18.296 6.913 8.245 1.00 1.00 N ATOM 181 NH2 ARG A 14 19.250 6.689 6.182 1.00 1.00 N ATOM 0 H ARG A 14 12.437 5.367 6.188 1.00 1.00 H new ATOM 0 HA ARG A 14 13.020 7.112 8.371 1.00 1.00 H new ATOM 0 HB2 ARG A 14 14.600 6.134 6.710 1.00 1.00 H new ATOM 0 HB3 ARG A 14 13.890 7.136 5.461 1.00 1.00 H new ATOM 0 HG2 ARG A 14 14.546 9.152 6.702 1.00 1.00 H new ATOM 0 HG3 ARG A 14 15.249 8.153 7.958 1.00 1.00 H new ATOM 0 HD2 ARG A 14 16.137 8.175 5.018 1.00 1.00 H new ATOM 0 HD3 ARG A 14 16.996 8.942 6.338 1.00 1.00 H new ATOM 0 HE ARG A 14 16.549 5.928 6.190 1.00 1.00 H new ATOM 0 HH11 ARG A 14 17.453 6.999 8.812 1.00 1.00 H new ATOM 0 HH12 ARG A 14 19.213 6.911 8.692 1.00 1.00 H new ATOM 0 HH21 ARG A 14 19.136 6.604 5.172 1.00 1.00 H new ATOM 0 HH22 ARG A 14 20.184 6.683 6.592 1.00 1.00 H new ATOM 195 N LYS A 15 11.732 8.599 5.747 1.00 1.00 N ATOM 196 CA LYS A 15 10.970 9.800 5.275 1.00 1.00 C ATOM 197 C LYS A 15 9.783 10.143 6.195 1.00 1.00 C ATOM 198 O LYS A 15 9.576 11.284 6.555 1.00 1.00 O ATOM 199 CB LYS A 15 10.469 9.519 3.842 1.00 1.00 C ATOM 200 CG LYS A 15 9.750 10.763 3.258 1.00 1.00 C ATOM 201 CD LYS A 15 9.280 10.502 1.807 1.00 1.00 C ATOM 202 CE LYS A 15 8.178 9.419 1.770 1.00 1.00 C ATOM 203 NZ LYS A 15 7.717 9.214 0.367 1.00 1.00 N ATOM 0 H LYS A 15 11.996 7.953 5.004 1.00 1.00 H new ATOM 0 HA LYS A 15 11.635 10.663 5.293 1.00 1.00 H new ATOM 0 HB2 LYS A 15 11.310 9.246 3.204 1.00 1.00 H new ATOM 0 HB3 LYS A 15 9.787 8.669 3.850 1.00 1.00 H new ATOM 0 HG2 LYS A 15 8.893 11.018 3.881 1.00 1.00 H new ATOM 0 HG3 LYS A 15 10.424 11.619 3.277 1.00 1.00 H new ATOM 0 HD2 LYS A 15 8.901 11.427 1.371 1.00 1.00 H new ATOM 0 HD3 LYS A 15 10.127 10.186 1.198 1.00 1.00 H new ATOM 0 HE2 LYS A 15 8.561 8.483 2.177 1.00 1.00 H new ATOM 0 HE3 LYS A 15 7.339 9.719 2.398 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 6.976 8.485 0.348 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 7.334 10.106 -0.007 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 8.519 8.908 -0.221 1.00 1.00 H new ATOM 217 N GLN A 16 9.050 9.115 6.538 1.00 1.00 N ATOM 218 CA GLN A 16 7.856 9.258 7.419 1.00 1.00 C ATOM 219 C GLN A 16 8.220 9.582 8.866 1.00 1.00 C ATOM 220 O GLN A 16 7.928 10.651 9.368 1.00 1.00 O ATOM 221 CB GLN A 16 7.044 7.942 7.387 1.00 1.00 C ATOM 222 CG GLN A 16 5.664 8.164 8.047 1.00 1.00 C ATOM 223 CD GLN A 16 4.855 6.863 7.992 1.00 1.00 C ATOM 224 OE1 GLN A 16 4.457 6.324 9.110 1.00 1.00 O flip ATOM 225 NE2 GLN A 16 4.581 6.324 6.937 1.00 1.00 N flip ATOM 0 H GLN A 16 9.236 8.159 6.235 1.00 1.00 H new ATOM 0 HA GLN A 16 7.271 10.094 7.037 1.00 1.00 H new ATOM 0 HB2 GLN A 16 6.916 7.608 6.357 1.00 1.00 H new ATOM 0 HB3 GLN A 16 7.587 7.156 7.912 1.00 1.00 H new ATOM 0 HG2 GLN A 16 5.791 8.482 9.082 1.00 1.00 H new ATOM 0 HG3 GLN A 16 5.127 8.961 7.532 1.00 1.00 H new ATOM 0 HE21 GLN A 16 4.888 6.739 6.057 1.00 1.00 H new ATOM 0 HE22 GLN A 16 4.044 5.457 6.932 1.00 1.00 H new ATOM 234 N THR A 17 8.855 8.615 9.473 1.00 1.00 N ATOM 235 CA THR A 17 9.286 8.710 10.884 1.00 1.00 C ATOM 236 C THR A 17 10.734 8.288 11.184 1.00 1.00 C ATOM 237 O THR A 17 11.459 9.043 11.804 1.00 1.00 O ATOM 238 CB THR A 17 8.253 7.862 11.689 1.00 1.00 C ATOM 239 OG1 THR A 17 8.812 7.626 12.975 1.00 1.00 O ATOM 240 CG2 THR A 17 8.001 6.472 11.047 1.00 1.00 C ATOM 0 H THR A 17 9.098 7.732 9.024 1.00 1.00 H new ATOM 0 HA THR A 17 9.300 9.761 11.174 1.00 1.00 H new ATOM 0 HB THR A 17 7.311 8.409 11.716 1.00 1.00 H new ATOM 0 HG1 THR A 17 8.187 7.095 13.511 1.00 1.00 H new ATOM 0 HG21 THR A 17 7.275 5.921 11.645 1.00 1.00 H new ATOM 0 HG22 THR A 17 7.614 6.603 10.036 1.00 1.00 H new ATOM 0 HG23 THR A 17 8.937 5.914 11.008 1.00 1.00 H new ATOM 248 N GLY A 18 11.110 7.114 10.743 1.00 1.00 N ATOM 249 CA GLY A 18 12.499 6.622 11.001 1.00 1.00 C ATOM 250 C GLY A 18 12.389 5.395 11.903 1.00 1.00 C ATOM 251 O GLY A 18 12.765 5.427 13.061 1.00 1.00 O ATOM 0 H GLY A 18 10.516 6.475 10.215 1.00 1.00 H new ATOM 0 HA2 GLY A 18 12.996 6.367 10.065 1.00 1.00 H new ATOM 0 HA3 GLY A 18 13.098 7.397 11.479 1.00 1.00 H new ATOM 255 N CYS A 19 11.863 4.351 11.322 1.00 1.00 N ATOM 256 CA CYS A 19 11.674 3.062 12.049 1.00 1.00 C ATOM 257 C CYS A 19 13.026 2.309 12.064 1.00 1.00 C ATOM 258 O CYS A 19 13.801 2.465 11.137 1.00 1.00 O ATOM 259 CB CYS A 19 10.607 2.248 11.298 1.00 1.00 C ATOM 260 SG CYS A 19 11.114 1.547 9.705 1.00 1.00 S ATOM 0 H CYS A 19 11.549 4.337 10.352 1.00 1.00 H new ATOM 0 HA CYS A 19 11.348 3.224 13.076 1.00 1.00 H new ATOM 0 HB2 CYS A 19 10.280 1.433 11.943 1.00 1.00 H new ATOM 0 HB3 CYS A 19 9.741 2.889 11.131 1.00 1.00 H new ATOM 265 N PRO A 20 13.292 1.519 13.086 1.00 1.00 N ATOM 266 CA PRO A 20 14.508 0.654 13.141 1.00 1.00 C ATOM 267 C PRO A 20 14.534 -0.282 11.933 1.00 1.00 C ATOM 268 O PRO A 20 15.376 -0.166 11.064 1.00 1.00 O ATOM 269 CB PRO A 20 14.397 -0.036 14.508 1.00 1.00 C ATOM 270 CG PRO A 20 12.869 -0.021 14.799 1.00 1.00 C ATOM 271 CD PRO A 20 12.448 1.356 14.304 1.00 1.00 C ATOM 0 HA PRO A 20 15.459 1.182 13.072 1.00 1.00 H new ATOM 0 HB2 PRO A 20 14.790 -1.052 14.478 1.00 1.00 H new ATOM 0 HB3 PRO A 20 14.957 0.500 15.275 1.00 1.00 H new ATOM 0 HG2 PRO A 20 12.348 -0.819 14.269 1.00 1.00 H new ATOM 0 HG3 PRO A 20 12.657 -0.152 15.860 1.00 1.00 H new ATOM 0 HD2 PRO A 20 11.384 1.398 14.072 1.00 1.00 H new ATOM 0 HD3 PRO A 20 12.644 2.133 15.043 1.00 1.00 H new ATOM 279 N ASN A 21 13.590 -1.188 11.934 1.00 1.00 N ATOM 280 CA ASN A 21 13.441 -2.189 10.856 1.00 1.00 C ATOM 281 C ASN A 21 11.989 -2.144 10.376 1.00 1.00 C ATOM 282 O ASN A 21 11.153 -1.533 11.015 1.00 1.00 O ATOM 283 CB ASN A 21 13.784 -3.589 11.399 1.00 1.00 C ATOM 284 CG ASN A 21 15.269 -3.628 11.788 1.00 1.00 C ATOM 285 OD1 ASN A 21 15.707 -2.972 12.712 1.00 1.00 O ATOM 286 ND2 ASN A 21 16.078 -4.392 11.104 1.00 1.00 N ATOM 0 H ASN A 21 12.892 -1.270 12.673 1.00 1.00 H new ATOM 0 HA ASN A 21 14.116 -1.971 10.028 1.00 1.00 H new ATOM 0 HB2 ASN A 21 13.163 -3.819 12.264 1.00 1.00 H new ATOM 0 HB3 ASN A 21 13.573 -4.347 10.645 1.00 1.00 H new ATOM 0 HD21 ASN A 21 17.068 -4.434 11.347 1.00 1.00 H new ATOM 0 HD22 ASN A 21 15.720 -4.947 10.326 1.00 1.00 H new ATOM 293 N ALA A 22 11.727 -2.784 9.268 1.00 1.00 N ATOM 294 CA ALA A 22 10.342 -2.807 8.706 1.00 1.00 C ATOM 295 C ALA A 22 9.948 -4.220 8.254 1.00 1.00 C ATOM 296 O ALA A 22 10.802 -5.079 8.120 1.00 1.00 O ATOM 297 CB ALA A 22 10.309 -1.839 7.527 1.00 1.00 C ATOM 0 H ALA A 22 12.419 -3.297 8.722 1.00 1.00 H new ATOM 0 HA ALA A 22 9.625 -2.508 9.470 1.00 1.00 H new ATOM 0 HB1 ALA A 22 9.310 -1.830 7.091 1.00 1.00 H new ATOM 0 HB2 ALA A 22 10.563 -0.837 7.872 1.00 1.00 H new ATOM 0 HB3 ALA A 22 11.030 -2.157 6.774 1.00 1.00 H new ATOM 303 N LYS A 23 8.669 -4.414 8.032 1.00 1.00 N ATOM 304 CA LYS A 23 8.167 -5.758 7.579 1.00 1.00 C ATOM 305 C LYS A 23 7.634 -5.442 6.179 1.00 1.00 C ATOM 306 O LYS A 23 6.488 -5.086 5.989 1.00 1.00 O ATOM 307 CB LYS A 23 7.030 -6.259 8.514 1.00 1.00 C ATOM 308 CG LYS A 23 6.817 -7.797 8.446 1.00 1.00 C ATOM 309 CD LYS A 23 6.463 -8.334 7.032 1.00 1.00 C ATOM 310 CE LYS A 23 7.719 -8.861 6.313 1.00 1.00 C ATOM 311 NZ LYS A 23 7.317 -9.585 5.075 1.00 1.00 N ATOM 0 H LYS A 23 7.948 -3.701 8.144 1.00 1.00 H new ATOM 0 HA LYS A 23 8.921 -6.545 7.591 1.00 1.00 H new ATOM 0 HB2 LYS A 23 7.261 -5.975 9.541 1.00 1.00 H new ATOM 0 HB3 LYS A 23 6.100 -5.757 8.246 1.00 1.00 H new ATOM 0 HG2 LYS A 23 7.724 -8.293 8.793 1.00 1.00 H new ATOM 0 HG3 LYS A 23 6.019 -8.072 9.136 1.00 1.00 H new ATOM 0 HD2 LYS A 23 5.726 -9.132 7.116 1.00 1.00 H new ATOM 0 HD3 LYS A 23 6.007 -7.540 6.441 1.00 1.00 H new ATOM 0 HE2 LYS A 23 8.382 -8.033 6.063 1.00 1.00 H new ATOM 0 HE3 LYS A 23 8.275 -9.527 6.972 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 7.847 -10.477 5.007 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 6.298 -9.789 5.108 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 7.525 -8.995 4.245 1.00 1.00 H new ATOM 325 N CYS A 24 8.521 -5.594 5.234 1.00 1.00 N ATOM 326 CA CYS A 24 8.179 -5.315 3.809 1.00 1.00 C ATOM 327 C CYS A 24 7.574 -6.480 3.027 1.00 1.00 C ATOM 328 O CYS A 24 8.061 -7.591 3.086 1.00 1.00 O ATOM 329 CB CYS A 24 9.439 -4.870 3.090 1.00 1.00 C ATOM 330 SG CYS A 24 9.310 -4.988 1.295 1.00 1.00 S ATOM 0 H CYS A 24 9.480 -5.904 5.390 1.00 1.00 H new ATOM 0 HA CYS A 24 7.404 -4.549 3.844 1.00 1.00 H new ATOM 0 HB2 CYS A 24 9.662 -3.839 3.365 1.00 1.00 H new ATOM 0 HB3 CYS A 24 10.277 -5.479 3.429 1.00 1.00 H new ATOM 335 N ILE A 25 6.520 -6.158 2.312 1.00 1.00 N ATOM 336 CA ILE A 25 5.797 -7.151 1.481 1.00 1.00 C ATOM 337 C ILE A 25 5.703 -6.573 0.044 1.00 1.00 C ATOM 338 O ILE A 25 5.682 -5.362 -0.130 1.00 1.00 O ATOM 339 CB ILE A 25 4.386 -7.377 2.117 1.00 1.00 C ATOM 340 CG1 ILE A 25 4.492 -7.377 3.693 1.00 1.00 C ATOM 341 CG2 ILE A 25 3.908 -8.770 1.671 1.00 1.00 C ATOM 342 CD1 ILE A 25 3.106 -7.265 4.341 1.00 1.00 C ATOM 0 H ILE A 25 6.127 -5.217 2.275 1.00 1.00 H new ATOM 0 HA ILE A 25 6.307 -8.114 1.437 1.00 1.00 H new ATOM 0 HB ILE A 25 3.703 -6.588 1.804 1.00 1.00 H new ATOM 0 HG12 ILE A 25 4.980 -8.292 4.028 1.00 1.00 H new ATOM 0 HG13 ILE A 25 5.117 -6.545 4.018 1.00 1.00 H new ATOM 0 HG21 ILE A 25 2.923 -8.969 2.094 1.00 1.00 H new ATOM 0 HG22 ILE A 25 3.849 -8.803 0.583 1.00 1.00 H new ATOM 0 HG23 ILE A 25 4.612 -9.525 2.020 1.00 1.00 H new ATOM 0 HD11 ILE A 25 3.210 -7.267 5.426 1.00 1.00 H new ATOM 0 HD12 ILE A 25 2.630 -6.337 4.024 1.00 1.00 H new ATOM 0 HD13 ILE A 25 2.491 -8.111 4.034 1.00 1.00 H new ATOM 354 N ASN A 26 5.626 -7.455 -0.916 1.00 1.00 N ATOM 355 CA ASN A 26 5.541 -7.021 -2.353 1.00 1.00 C ATOM 356 C ASN A 26 4.155 -6.496 -2.773 1.00 1.00 C ATOM 357 O ASN A 26 3.738 -6.568 -3.912 1.00 1.00 O ATOM 358 CB ASN A 26 5.969 -8.234 -3.220 1.00 1.00 C ATOM 359 CG ASN A 26 5.005 -9.412 -3.038 1.00 1.00 C ATOM 360 OD1 ASN A 26 3.943 -9.458 -3.623 1.00 1.00 O ATOM 361 ND2 ASN A 26 5.336 -10.383 -2.231 1.00 1.00 N ATOM 0 H ASN A 26 5.618 -8.465 -0.772 1.00 1.00 H new ATOM 0 HA ASN A 26 6.204 -6.168 -2.498 1.00 1.00 H new ATOM 0 HB2 ASN A 26 5.997 -7.942 -4.270 1.00 1.00 H new ATOM 0 HB3 ASN A 26 6.979 -8.541 -2.947 1.00 1.00 H new ATOM 0 HD21 ASN A 26 4.704 -11.172 -2.096 1.00 1.00 H new ATOM 0 HD22 ASN A 26 6.227 -10.353 -1.735 1.00 1.00 H new ATOM 368 N LYS A 27 3.509 -5.977 -1.770 1.00 1.00 N ATOM 369 CA LYS A 27 2.165 -5.372 -1.828 1.00 1.00 C ATOM 370 C LYS A 27 2.225 -4.049 -1.055 1.00 1.00 C ATOM 371 O LYS A 27 1.725 -3.037 -1.503 1.00 1.00 O ATOM 372 CB LYS A 27 1.131 -6.286 -1.169 1.00 1.00 C ATOM 373 CG LYS A 27 0.822 -7.510 -2.070 1.00 1.00 C ATOM 374 CD LYS A 27 1.747 -8.710 -1.781 1.00 1.00 C ATOM 375 CE LYS A 27 1.345 -9.388 -0.462 1.00 1.00 C ATOM 376 NZ LYS A 27 2.188 -10.597 -0.244 1.00 1.00 N ATOM 0 H LYS A 27 3.906 -5.952 -0.831 1.00 1.00 H new ATOM 0 HA LYS A 27 1.873 -5.217 -2.867 1.00 1.00 H new ATOM 0 HB2 LYS A 27 1.503 -6.625 -0.202 1.00 1.00 H new ATOM 0 HB3 LYS A 27 0.214 -5.728 -0.980 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -0.215 -7.812 -1.923 1.00 1.00 H new ATOM 0 HG3 LYS A 27 0.924 -7.221 -3.116 1.00 1.00 H new ATOM 0 HD2 LYS A 27 1.689 -9.428 -2.599 1.00 1.00 H new ATOM 0 HD3 LYS A 27 2.782 -8.374 -1.724 1.00 1.00 H new ATOM 0 HE2 LYS A 27 1.468 -8.692 0.368 1.00 1.00 H new ATOM 0 HE3 LYS A 27 0.292 -9.667 -0.491 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 2.278 -10.778 0.776 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 1.744 -11.418 -0.703 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 3.131 -10.441 -0.653 1.00 1.00 H new ATOM 390 N SER A 28 2.845 -4.123 0.084 1.00 1.00 N ATOM 391 CA SER A 28 3.005 -2.945 0.985 1.00 1.00 C ATOM 392 C SER A 28 3.969 -3.341 2.101 1.00 1.00 C ATOM 393 O SER A 28 4.310 -4.497 2.254 1.00 1.00 O ATOM 394 CB SER A 28 1.625 -2.572 1.571 1.00 1.00 C ATOM 395 OG SER A 28 1.863 -1.422 2.370 1.00 1.00 O ATOM 0 H SER A 28 3.264 -4.981 0.443 1.00 1.00 H new ATOM 0 HA SER A 28 3.399 -2.084 0.445 1.00 1.00 H new ATOM 0 HB2 SER A 28 0.905 -2.361 0.781 1.00 1.00 H new ATOM 0 HB3 SER A 28 1.215 -3.388 2.166 1.00 1.00 H new ATOM 0 HG SER A 28 1.022 -1.126 2.776 1.00 1.00 H new ATOM 401 N CYS A 29 4.388 -2.364 2.854 1.00 1.00 N ATOM 402 CA CYS A 29 5.312 -2.616 3.973 1.00 1.00 C ATOM 403 C CYS A 29 4.680 -2.231 5.305 1.00 1.00 C ATOM 404 O CYS A 29 3.632 -1.615 5.354 1.00 1.00 O ATOM 405 CB CYS A 29 6.568 -1.829 3.776 1.00 1.00 C ATOM 406 SG CYS A 29 7.768 -1.885 5.131 1.00 1.00 S ATOM 0 H CYS A 29 4.120 -1.387 2.732 1.00 1.00 H new ATOM 0 HA CYS A 29 5.539 -3.682 3.992 1.00 1.00 H new ATOM 0 HB2 CYS A 29 7.058 -2.186 2.870 1.00 1.00 H new ATOM 0 HB3 CYS A 29 6.296 -0.788 3.602 1.00 1.00 H new ATOM 411 N LYS A 30 5.369 -2.622 6.340 1.00 1.00 N ATOM 412 CA LYS A 30 4.921 -2.340 7.735 1.00 1.00 C ATOM 413 C LYS A 30 6.039 -1.535 8.401 1.00 1.00 C ATOM 414 O LYS A 30 7.204 -1.826 8.205 1.00 1.00 O ATOM 415 CB LYS A 30 4.739 -3.639 8.507 1.00 1.00 C ATOM 416 CG LYS A 30 3.922 -3.395 9.800 1.00 1.00 C ATOM 417 CD LYS A 30 4.264 -4.464 10.872 1.00 1.00 C ATOM 418 CE LYS A 30 5.678 -4.202 11.455 1.00 1.00 C ATOM 419 NZ LYS A 30 6.010 -5.231 12.479 1.00 1.00 N ATOM 0 H LYS A 30 6.246 -3.138 6.277 1.00 1.00 H new ATOM 0 HA LYS A 30 3.973 -1.803 7.727 1.00 1.00 H new ATOM 0 HB2 LYS A 30 4.229 -4.372 7.881 1.00 1.00 H new ATOM 0 HB3 LYS A 30 5.713 -4.058 8.760 1.00 1.00 H new ATOM 0 HG2 LYS A 30 4.136 -2.400 10.190 1.00 1.00 H new ATOM 0 HG3 LYS A 30 2.856 -3.426 9.574 1.00 1.00 H new ATOM 0 HD2 LYS A 30 3.523 -4.439 11.671 1.00 1.00 H new ATOM 0 HD3 LYS A 30 4.223 -5.459 10.430 1.00 1.00 H new ATOM 0 HE2 LYS A 30 6.419 -4.222 10.655 1.00 1.00 H new ATOM 0 HE3 LYS A 30 5.717 -3.208 11.901 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 6.952 -5.036 12.875 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 5.302 -5.204 13.240 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 6.008 -6.173 12.038 1.00 1.00 H new ATOM 433 N CYS A 31 5.621 -0.569 9.175 1.00 1.00 N ATOM 434 CA CYS A 31 6.566 0.310 9.908 1.00 1.00 C ATOM 435 C CYS A 31 6.558 -0.078 11.377 1.00 1.00 C ATOM 436 O CYS A 31 5.588 -0.626 11.865 1.00 1.00 O ATOM 437 CB CYS A 31 6.088 1.760 9.737 1.00 1.00 C ATOM 438 SG CYS A 31 6.862 3.069 10.724 1.00 1.00 S ATOM 0 H CYS A 31 4.637 -0.351 9.331 1.00 1.00 H new ATOM 0 HA CYS A 31 7.581 0.208 9.523 1.00 1.00 H new ATOM 0 HB2 CYS A 31 6.212 2.024 8.687 1.00 1.00 H new ATOM 0 HB3 CYS A 31 5.019 1.780 9.947 1.00 1.00 H new ATOM 443 N TYR A 32 7.647 0.196 12.041 1.00 1.00 N ATOM 444 CA TYR A 32 7.797 -0.109 13.460 1.00 1.00 C ATOM 445 C TYR A 32 7.715 1.206 14.146 1.00 1.00 C ATOM 446 O TYR A 32 6.679 1.530 14.694 1.00 1.00 O ATOM 447 CB TYR A 32 9.134 -0.828 13.522 1.00 1.00 C ATOM 448 CG TYR A 32 8.956 -2.244 14.083 1.00 1.00 C ATOM 449 CD1 TYR A 32 8.589 -2.455 15.397 1.00 1.00 C ATOM 450 CD2 TYR A 32 9.154 -3.338 13.257 1.00 1.00 C ATOM 451 CE1 TYR A 32 8.424 -3.741 15.874 1.00 1.00 C ATOM 452 CE2 TYR A 32 8.988 -4.617 13.736 1.00 1.00 C ATOM 453 CZ TYR A 32 8.621 -4.828 15.046 1.00 1.00 C ATOM 454 OH TYR A 32 8.452 -6.110 15.527 1.00 1.00 O ATOM 0 H TYR A 32 8.465 0.639 11.623 1.00 1.00 H new ATOM 0 HA TYR A 32 7.056 -0.746 13.942 1.00 1.00 H new ATOM 0 HB2 TYR A 32 9.574 -0.878 12.526 1.00 1.00 H new ATOM 0 HB3 TYR A 32 9.827 -0.267 14.149 1.00 1.00 H new ATOM 0 HD1 TYR A 32 8.430 -1.612 16.054 1.00 1.00 H new ATOM 0 HD2 TYR A 32 9.441 -3.186 12.227 1.00 1.00 H new ATOM 0 HE1 TYR A 32 8.138 -3.897 16.904 1.00 1.00 H new ATOM 0 HE2 TYR A 32 9.147 -5.461 13.080 1.00 1.00 H new ATOM 0 HH TYR A 32 8.630 -6.754 14.810 1.00 1.00 H new ATOM 464 N GLY A 33 8.808 1.907 14.088 1.00 1.00 N ATOM 465 CA GLY A 33 8.960 3.237 14.669 1.00 1.00 C ATOM 466 C GLY A 33 7.642 3.931 15.019 1.00 1.00 C ATOM 467 O GLY A 33 7.335 4.199 16.164 1.00 1.00 O ATOM 0 H GLY A 33 9.652 1.572 13.624 1.00 1.00 H new ATOM 0 HA2 GLY A 33 9.565 3.158 15.572 1.00 1.00 H new ATOM 0 HA3 GLY A 33 9.512 3.865 13.969 1.00 1.00 H new ATOM 471 N CYS A 34 6.940 4.173 13.934 1.00 1.00 N ATOM 472 CA CYS A 34 5.601 4.830 13.894 1.00 1.00 C ATOM 473 C CYS A 34 4.833 4.821 15.227 1.00 1.00 C ATOM 474 O CYS A 34 4.496 5.849 15.781 1.00 1.00 O ATOM 475 CB CYS A 34 4.797 4.118 12.786 1.00 1.00 C ATOM 476 SG CYS A 34 5.364 4.381 11.085 1.00 1.00 S ATOM 0 H CYS A 34 7.277 3.917 13.006 1.00 1.00 H new ATOM 0 HA CYS A 34 5.745 5.891 13.689 1.00 1.00 H new ATOM 0 HB2 CYS A 34 4.810 3.047 12.989 1.00 1.00 H new ATOM 0 HB3 CYS A 34 3.759 4.443 12.854 1.00 1.00 H new