USER MOD reduce.3.24.130724 H: found=0, std=0, add=147, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 147 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 7 SER OG : rot 180:sc= 0.294 USER MOD Set 1.2: A 12 THR OG1 : rot -96:sc= 0.32 USER MOD Single : A 9 SER OG : rot 180:sc= -0.221 USER MOD Single : A 13 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.304) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN :FLIP amide:sc= -0.575 F(o=-4.3!,f=-0.57) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 CYS SG : rot 87:sc= 0.0959 USER MOD Single : A 20 ASN : amide:sc= -0.415 X(o=-0.42,f=-0.05) USER MOD Single : A 23 HIS : no HD1:sc= -1.28! X(o=-1.3!,f=-0.86) USER MOD ----------------------------------------------------------------- ATOM 81 N CYS A 6 2.266 4.445 -4.426 1.00 0.00 N ATOM 82 CA CYS A 6 3.633 3.949 -4.547 1.00 0.00 C ATOM 83 C CYS A 6 3.661 2.644 -5.334 1.00 0.00 C ATOM 84 O CYS A 6 4.714 2.022 -5.487 1.00 0.00 O ATOM 85 CB CYS A 6 4.230 3.721 -3.158 1.00 0.00 C ATOM 86 SG CYS A 6 3.734 2.091 -2.548 1.00 0.00 S ATOM 0 HA CYS A 6 4.224 4.694 -5.079 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.317 3.789 -3.202 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.889 4.497 -2.472 1.00 0.00 H new ATOM 91 N SER A 7 2.500 2.233 -5.833 1.00 0.00 N ATOM 92 CA SER A 7 2.405 0.999 -6.605 1.00 0.00 C ATOM 93 C SER A 7 3.490 0.951 -7.677 1.00 0.00 C ATOM 94 O SER A 7 3.768 1.952 -8.338 1.00 0.00 O ATOM 95 CB SER A 7 1.029 0.903 -7.267 1.00 0.00 C ATOM 96 OG SER A 7 0.061 0.552 -6.288 1.00 0.00 O ATOM 0 H SER A 7 1.618 2.732 -5.718 1.00 0.00 H new ATOM 0 HA SER A 7 2.543 0.157 -5.926 1.00 0.00 H new ATOM 0 HB2 SER A 7 0.768 1.855 -7.729 1.00 0.00 H new ATOM 0 HB3 SER A 7 1.046 0.157 -8.062 1.00 0.00 H new ATOM 0 HG SER A 7 -0.822 0.491 -6.708 1.00 0.00 H new ATOM 102 N GLY A 8 4.099 -0.219 -7.843 1.00 0.00 N ATOM 103 CA GLY A 8 5.150 -0.386 -8.838 1.00 0.00 C ATOM 104 C GLY A 8 4.589 -0.972 -10.126 1.00 0.00 C ATOM 105 O GLY A 8 3.682 -0.402 -10.735 1.00 0.00 O ATOM 0 H GLY A 8 3.884 -1.059 -7.305 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.617 0.577 -9.045 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.928 -1.040 -8.445 1.00 0.00 H new ATOM 109 N SER A 9 5.132 -2.113 -10.535 1.00 0.00 N ATOM 110 CA SER A 9 4.678 -2.773 -11.757 1.00 0.00 C ATOM 111 C SER A 9 3.837 -3.999 -11.425 1.00 0.00 C ATOM 112 O SER A 9 2.673 -4.083 -11.816 1.00 0.00 O ATOM 113 CB SER A 9 5.880 -3.191 -12.605 1.00 0.00 C ATOM 114 OG SER A 9 6.755 -3.987 -11.818 1.00 0.00 O ATOM 0 H SER A 9 5.882 -2.599 -10.043 1.00 0.00 H new ATOM 0 HA SER A 9 4.065 -2.068 -12.319 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.546 -3.751 -13.478 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.404 -2.309 -12.973 1.00 0.00 H new ATOM 0 HG SER A 9 7.526 -4.258 -12.359 1.00 0.00 H new ATOM 120 N ARG A 10 4.435 -4.943 -10.704 1.00 0.00 N ATOM 121 CA ARG A 10 3.734 -6.166 -10.320 1.00 0.00 C ATOM 122 C ARG A 10 3.669 -6.297 -8.803 1.00 0.00 C ATOM 123 O ARG A 10 3.320 -7.354 -8.277 1.00 0.00 O ATOM 124 CB ARG A 10 4.448 -7.382 -10.913 1.00 0.00 C ATOM 125 CG ARG A 10 5.961 -7.183 -10.820 1.00 0.00 C ATOM 126 CD ARG A 10 6.671 -8.473 -11.237 1.00 0.00 C ATOM 127 NE ARG A 10 6.734 -9.398 -10.112 1.00 0.00 N ATOM 128 CZ ARG A 10 6.945 -10.696 -10.302 1.00 0.00 C ATOM 129 NH1 ARG A 10 7.099 -11.162 -11.512 1.00 0.00 N ATOM 130 NH2 ARG A 10 6.997 -11.506 -9.279 1.00 0.00 N ATOM 0 H ARG A 10 5.399 -4.886 -10.375 1.00 0.00 H new ATOM 0 HA ARG A 10 2.717 -6.117 -10.708 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.156 -8.285 -10.377 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.152 -7.519 -11.953 1.00 0.00 H new ATOM 0 HG2 ARG A 10 6.271 -6.360 -11.464 1.00 0.00 H new ATOM 0 HG3 ARG A 10 6.241 -6.914 -9.802 1.00 0.00 H new ATOM 0 HD2 ARG A 10 6.141 -8.936 -12.069 1.00 0.00 H new ATOM 0 HD3 ARG A 10 7.678 -8.246 -11.588 1.00 0.00 H new ATOM 0 HE ARG A 10 6.614 -9.043 -9.163 1.00 0.00 H new ATOM 0 HH11 ARG A 10 7.057 -10.530 -12.311 1.00 0.00 H new ATOM 0 HH12 ARG A 10 7.261 -12.158 -11.658 1.00 0.00 H new ATOM 0 HH21 ARG A 10 6.876 -11.142 -8.334 1.00 0.00 H new ATOM 0 HH22 ARG A 10 7.159 -12.502 -9.425 1.00 0.00 H new ATOM 144 N ARG A 11 3.999 -5.215 -8.105 1.00 0.00 N ATOM 145 CA ARG A 11 3.969 -5.217 -6.646 1.00 0.00 C ATOM 146 C ARG A 11 3.291 -3.954 -6.127 1.00 0.00 C ATOM 147 O ARG A 11 3.289 -2.920 -6.796 1.00 0.00 O ATOM 148 CB ARG A 11 5.391 -5.306 -6.089 1.00 0.00 C ATOM 149 CG ARG A 11 5.351 -5.925 -4.690 1.00 0.00 C ATOM 150 CD ARG A 11 6.736 -5.828 -4.050 1.00 0.00 C ATOM 151 NE ARG A 11 7.723 -6.511 -4.878 1.00 0.00 N ATOM 152 CZ ARG A 11 7.934 -7.818 -4.761 1.00 0.00 C ATOM 153 NH1 ARG A 11 7.251 -8.515 -3.894 1.00 0.00 N ATOM 154 NH2 ARG A 11 8.824 -8.405 -5.514 1.00 0.00 N ATOM 0 H ARG A 11 4.289 -4.331 -8.522 1.00 0.00 H new ATOM 0 HA ARG A 11 3.400 -6.085 -6.314 1.00 0.00 H new ATOM 0 HB2 ARG A 11 6.014 -5.910 -6.748 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.840 -4.314 -6.047 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.616 -5.408 -4.073 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.039 -6.968 -4.751 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.015 -4.782 -3.927 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.716 -6.272 -3.055 1.00 0.00 H new ATOM 0 HE ARG A 11 8.261 -5.976 -5.559 1.00 0.00 H new ATOM 0 HH11 ARG A 11 6.555 -8.057 -3.306 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.413 -9.518 -3.805 1.00 0.00 H new ATOM 0 HH21 ARG A 11 9.357 -7.861 -6.192 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.986 -9.408 -5.424 1.00 0.00 H new ATOM 168 N THR A 12 2.712 -4.045 -4.935 1.00 0.00 N ATOM 169 CA THR A 12 2.029 -2.904 -4.337 1.00 0.00 C ATOM 170 C THR A 12 2.049 -3.000 -2.816 1.00 0.00 C ATOM 171 O THR A 12 2.043 -1.985 -2.119 1.00 0.00 O ATOM 172 CB THR A 12 0.581 -2.852 -4.828 1.00 0.00 C ATOM 173 OG1 THR A 12 0.562 -2.478 -6.199 1.00 0.00 O ATOM 174 CG2 THR A 12 -0.200 -1.827 -4.009 1.00 0.00 C ATOM 0 H THR A 12 2.702 -4.892 -4.367 1.00 0.00 H new ATOM 0 HA THR A 12 2.550 -1.995 -4.636 1.00 0.00 H new ATOM 0 HB THR A 12 0.121 -3.833 -4.711 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.403 -1.514 -6.273 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.231 -1.791 -4.360 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.184 -2.113 -2.957 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.257 -0.844 -4.125 1.00 0.00 H new ATOM 182 N LYS A 13 2.078 -4.228 -2.307 1.00 0.00 N ATOM 183 CA LYS A 13 2.101 -4.446 -0.864 1.00 0.00 C ATOM 184 C LYS A 13 3.386 -3.890 -0.256 1.00 0.00 C ATOM 185 O LYS A 13 3.647 -4.062 0.934 1.00 0.00 O ATOM 186 CB LYS A 13 1.997 -5.939 -0.561 1.00 0.00 C ATOM 187 CG LYS A 13 0.650 -6.469 -1.062 1.00 0.00 C ATOM 188 CD LYS A 13 0.393 -7.857 -0.469 1.00 0.00 C ATOM 189 CE LYS A 13 -0.640 -8.594 -1.323 1.00 0.00 C ATOM 190 NZ LYS A 13 -1.876 -7.769 -1.431 1.00 0.00 N ATOM 0 H LYS A 13 2.086 -5.081 -2.866 1.00 0.00 H new ATOM 0 HA LYS A 13 1.250 -3.925 -0.424 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.813 -6.477 -1.043 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.091 -6.111 0.511 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.150 -5.786 -0.776 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.650 -6.522 -2.151 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.322 -8.426 -0.432 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.034 -7.765 0.556 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -0.234 -8.791 -2.315 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.873 -9.561 -0.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -2.661 -8.362 -1.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.114 -7.377 -0.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.717 -6.991 -2.103 1.00 0.00 H new ATOM 204 N LYS A 14 4.183 -3.225 -1.085 1.00 0.00 N ATOM 205 CA LYS A 14 5.440 -2.646 -0.623 1.00 0.00 C ATOM 206 C LYS A 14 5.181 -1.571 0.427 1.00 0.00 C ATOM 207 O LYS A 14 5.682 -1.659 1.548 1.00 0.00 O ATOM 208 CB LYS A 14 6.198 -2.033 -1.802 1.00 0.00 C ATOM 209 CG LYS A 14 7.636 -1.728 -1.378 1.00 0.00 C ATOM 210 CD LYS A 14 8.564 -2.832 -1.890 1.00 0.00 C ATOM 211 CE LYS A 14 9.987 -2.577 -1.390 1.00 0.00 C ATOM 212 NZ LYS A 14 10.401 -3.684 -0.483 1.00 0.00 N ATOM 0 H LYS A 14 3.983 -3.074 -2.074 1.00 0.00 H new ATOM 0 HA LYS A 14 6.040 -3.439 -0.177 1.00 0.00 H new ATOM 0 HB2 LYS A 14 6.195 -2.721 -2.648 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.703 -1.120 -2.132 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.947 -0.763 -1.777 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.699 -1.659 -0.292 1.00 0.00 H new ATOM 0 HD2 LYS A 14 8.215 -3.805 -1.544 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.549 -2.857 -2.980 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.673 -2.508 -2.234 1.00 0.00 H new ATOM 0 HE3 LYS A 14 10.033 -1.624 -0.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 11.368 -3.511 -0.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 9.752 -3.729 0.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 10.372 -4.586 -1.000 1.00 0.00 H new ATOM 226 N CYS A 15 4.398 -0.560 0.056 1.00 0.00 N ATOM 227 CA CYS A 15 4.077 0.529 0.975 1.00 0.00 C ATOM 228 C CYS A 15 2.582 0.556 1.274 1.00 0.00 C ATOM 229 O CYS A 15 2.143 1.194 2.230 1.00 0.00 O ATOM 230 CB CYS A 15 4.503 1.865 0.364 1.00 0.00 C ATOM 231 SG CYS A 15 5.213 1.575 -1.274 1.00 0.00 S ATOM 0 H CYS A 15 3.977 -0.472 -0.869 1.00 0.00 H new ATOM 0 HA CYS A 15 4.617 0.366 1.908 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.645 2.533 0.288 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.233 2.356 1.008 1.00 0.00 H new ATOM 236 N MET A 16 1.803 -0.141 0.452 1.00 0.00 N ATOM 237 CA MET A 16 0.359 -0.186 0.645 1.00 0.00 C ATOM 238 C MET A 16 0.020 -0.808 1.996 1.00 0.00 C ATOM 239 O MET A 16 -0.771 -0.260 2.763 1.00 0.00 O ATOM 240 CB MET A 16 -0.290 -1.004 -0.472 1.00 0.00 C ATOM 241 CG MET A 16 -1.805 -0.789 -0.456 1.00 0.00 C ATOM 242 SD MET A 16 -2.641 -2.392 -0.547 1.00 0.00 S ATOM 243 CE MET A 16 -4.327 -1.755 -0.703 1.00 0.00 C ATOM 0 H MET A 16 2.144 -0.677 -0.346 1.00 0.00 H new ATOM 0 HA MET A 16 -0.026 0.834 0.620 1.00 0.00 H new ATOM 0 HB2 MET A 16 0.119 -0.707 -1.438 1.00 0.00 H new ATOM 0 HB3 MET A 16 -0.062 -2.062 -0.341 1.00 0.00 H new ATOM 0 HG2 MET A 16 -2.099 -0.264 0.453 1.00 0.00 H new ATOM 0 HG3 MET A 16 -2.103 -0.163 -1.297 1.00 0.00 H new ATOM 0 HE1 MET A 16 -5.026 -2.589 -0.775 1.00 0.00 H new ATOM 0 HE2 MET A 16 -4.571 -1.152 0.172 1.00 0.00 H new ATOM 0 HE3 MET A 16 -4.402 -1.140 -1.600 1.00 0.00 H new ATOM 253 N GLN A 17 0.625 -1.954 2.282 1.00 0.00 N ATOM 254 CA GLN A 17 0.379 -2.639 3.546 1.00 0.00 C ATOM 255 C GLN A 17 0.633 -1.701 4.722 1.00 0.00 C ATOM 256 O GLN A 17 -0.220 -1.536 5.593 1.00 0.00 O ATOM 257 CB GLN A 17 1.290 -3.864 3.662 1.00 0.00 C ATOM 258 CG GLN A 17 0.482 -5.056 4.179 1.00 0.00 C ATOM 259 CD GLN A 17 -0.456 -5.562 3.087 1.00 0.00 C ATOM 260 OE1 GLN A 17 -0.690 -4.815 2.042 1.00 0.00 O flip ATOM 261 NE2 GLN A 17 -0.990 -6.666 3.189 1.00 0.00 N flip ATOM 0 H GLN A 17 1.284 -2.426 1.663 1.00 0.00 H new ATOM 0 HA GLN A 17 -0.663 -2.958 3.568 1.00 0.00 H new ATOM 0 HB2 GLN A 17 1.725 -4.100 2.691 1.00 0.00 H new ATOM 0 HB3 GLN A 17 2.118 -3.652 4.339 1.00 0.00 H new ATOM 0 HG2 GLN A 17 1.155 -5.855 4.491 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -0.093 -4.763 5.057 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -0.806 -7.248 4.006 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -1.617 -6.999 2.456 1.00 0.00 H new ATOM 270 N LYS A 18 1.810 -1.089 4.740 1.00 0.00 N ATOM 271 CA LYS A 18 2.163 -0.169 5.816 1.00 0.00 C ATOM 272 C LYS A 18 1.179 0.993 5.874 1.00 0.00 C ATOM 273 O LYS A 18 0.750 1.400 6.955 1.00 0.00 O ATOM 274 CB LYS A 18 3.581 0.367 5.597 1.00 0.00 C ATOM 275 CG LYS A 18 4.582 -0.790 5.649 1.00 0.00 C ATOM 276 CD LYS A 18 5.161 -1.028 4.253 1.00 0.00 C ATOM 277 CE LYS A 18 6.142 -2.201 4.302 1.00 0.00 C ATOM 278 NZ LYS A 18 7.528 -1.698 4.090 1.00 0.00 N ATOM 0 H LYS A 18 2.531 -1.210 4.029 1.00 0.00 H new ATOM 0 HA LYS A 18 2.120 -0.710 6.761 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.644 0.873 4.634 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.823 1.105 6.361 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.383 -0.561 6.352 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.091 -1.694 6.009 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.359 -1.240 3.546 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.668 -0.130 3.900 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.071 -2.708 5.264 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.888 -2.934 3.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 8.195 -2.495 4.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.590 -1.233 3.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.767 -1.015 4.837 1.00 0.00 H new ATOM 292 N CYS A 19 0.825 1.525 4.709 1.00 0.00 N ATOM 293 CA CYS A 19 -0.110 2.641 4.641 1.00 0.00 C ATOM 294 C CYS A 19 -1.535 2.157 4.885 1.00 0.00 C ATOM 295 O CYS A 19 -2.440 2.956 5.132 1.00 0.00 O ATOM 296 CB CYS A 19 -0.024 3.311 3.268 1.00 0.00 C ATOM 297 SG CYS A 19 1.559 4.175 3.111 1.00 0.00 S ATOM 0 H CYS A 19 1.169 1.203 3.804 1.00 0.00 H new ATOM 0 HA CYS A 19 0.155 3.363 5.414 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.121 2.563 2.481 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.847 4.014 3.143 1.00 0.00 H new ATOM 0 HG CYS A 19 2.462 3.349 2.672 1.00 0.00 H new ATOM 302 N ASN A 20 -1.728 0.845 4.814 1.00 0.00 N ATOM 303 CA ASN A 20 -3.049 0.262 5.028 1.00 0.00 C ATOM 304 C ASN A 20 -3.256 -0.079 6.502 1.00 0.00 C ATOM 305 O ASN A 20 -4.370 0.002 7.018 1.00 0.00 O ATOM 306 CB ASN A 20 -3.208 -1.002 4.183 1.00 0.00 C ATOM 307 CG ASN A 20 -4.596 -1.597 4.389 1.00 0.00 C ATOM 308 OD1 ASN A 20 -5.509 -1.331 3.608 1.00 0.00 O ATOM 309 ND2 ASN A 20 -4.811 -2.392 5.403 1.00 0.00 N ATOM 0 H ASN A 20 -0.993 0.168 4.611 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.798 0.995 4.729 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -3.057 -0.766 3.130 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -2.446 -1.731 4.458 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.737 -2.794 5.549 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.053 -2.611 6.049 1.00 0.00 H new ATOM 316 N ARG A 21 -2.174 -0.462 7.172 1.00 0.00 N ATOM 317 CA ARG A 21 -2.247 -0.817 8.585 1.00 0.00 C ATOM 318 C ARG A 21 -2.187 0.432 9.458 1.00 0.00 C ATOM 319 O ARG A 21 -3.006 0.609 10.359 1.00 0.00 O ATOM 320 CB ARG A 21 -1.091 -1.752 8.945 1.00 0.00 C ATOM 321 CG ARG A 21 -1.638 -3.138 9.295 1.00 0.00 C ATOM 322 CD ARG A 21 -2.395 -3.075 10.624 1.00 0.00 C ATOM 323 NE ARG A 21 -1.707 -3.874 11.631 1.00 0.00 N ATOM 324 CZ ARG A 21 -2.229 -4.052 12.840 1.00 0.00 C ATOM 325 NH1 ARG A 21 -3.374 -3.505 13.143 1.00 0.00 N ATOM 326 NH2 ARG A 21 -1.596 -4.773 13.724 1.00 0.00 N ATOM 0 H ARG A 21 -1.242 -0.534 6.763 1.00 0.00 H new ATOM 0 HA ARG A 21 -3.195 -1.323 8.766 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.396 -1.825 8.109 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.532 -1.347 9.789 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.301 -3.488 8.504 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.820 -3.855 9.365 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.471 -2.041 10.959 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.412 -3.443 10.490 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.810 -4.303 11.404 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.868 -2.941 12.452 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.775 -3.642 14.071 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.700 -5.200 13.487 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.997 -4.910 14.652 1.00 0.00 H new ATOM 340 N GLU A 22 -1.210 1.290 9.188 1.00 0.00 N ATOM 341 CA GLU A 22 -1.052 2.518 9.958 1.00 0.00 C ATOM 342 C GLU A 22 -2.301 3.388 9.849 1.00 0.00 C ATOM 343 O GLU A 22 -2.458 4.360 10.588 1.00 0.00 O ATOM 344 CB GLU A 22 0.159 3.299 9.450 1.00 0.00 C ATOM 345 CG GLU A 22 1.433 2.491 9.702 1.00 0.00 C ATOM 346 CD GLU A 22 2.156 3.028 10.932 1.00 0.00 C ATOM 347 OE1 GLU A 22 1.496 3.248 11.934 1.00 0.00 O ATOM 348 OE2 GLU A 22 3.359 3.211 10.855 1.00 0.00 O ATOM 0 H GLU A 22 -0.520 1.160 8.448 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.901 2.250 11.004 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.051 3.504 8.385 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.221 4.263 9.956 1.00 0.00 H new ATOM 0 HG2 GLU A 22 1.184 1.440 9.846 1.00 0.00 H new ATOM 0 HG3 GLU A 22 2.087 2.547 8.832 1.00 0.00 H new ATOM 355 N HIS A 23 -3.184 3.033 8.922 1.00 0.00 N ATOM 356 CA HIS A 23 -4.415 3.790 8.724 1.00 0.00 C ATOM 357 C HIS A 23 -5.398 3.533 9.862 1.00 0.00 C ATOM 358 O HIS A 23 -6.388 4.247 10.012 1.00 0.00 O ATOM 359 CB HIS A 23 -5.060 3.397 7.395 1.00 0.00 C ATOM 360 CG HIS A 23 -6.542 3.234 7.585 1.00 0.00 C ATOM 361 ND1 HIS A 23 -7.131 1.995 7.788 1.00 0.00 N ATOM 362 CD2 HIS A 23 -7.570 4.145 7.608 1.00 0.00 C ATOM 363 CE1 HIS A 23 -8.455 2.192 7.922 1.00 0.00 C ATOM 364 NE2 HIS A 23 -8.776 3.485 7.820 1.00 0.00 N ATOM 0 H HIS A 23 -3.072 2.232 8.300 1.00 0.00 H new ATOM 0 HA HIS A 23 -4.165 4.851 8.710 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -4.861 4.160 6.642 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -4.625 2.467 7.029 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -7.459 5.212 7.481 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -9.171 1.401 8.091 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -9.706 3.899 7.884 1.00 0.00 H new