USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 154 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 TYR OH : rot -39:sc= 0.994 USER MOD Set 1.2: A 11 GLN : amide:sc= 1.45 K(o=3.6,f=-1.9) USER MOD Set 1.3: A 14 GLN : amide:sc= 1.12 K(o=3.6,f=-1.9) USER MOD Single : A 6 THR OG1 : rot 89:sc= 0.442 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0306) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N ILE A 4 0.943 3.515 5.365 1.00 10.00 N ATOM 54 CA ILE A 4 0.726 2.118 5.750 1.00 10.00 C ATOM 55 C ILE A 4 1.440 1.744 7.047 1.00 10.00 C ATOM 56 O ILE A 4 0.829 1.241 7.985 1.00 10.00 O ATOM 57 CB ILE A 4 1.113 1.133 4.619 1.00 10.00 C ATOM 58 CG1 ILE A 4 2.027 1.675 3.502 1.00 10.00 C ATOM 59 CG2 ILE A 4 -0.167 0.587 3.974 1.00 10.00 C ATOM 60 CD1 ILE A 4 3.393 2.218 3.933 1.00 10.00 C ATOM 0 HA ILE A 4 -0.346 2.028 5.928 1.00 10.00 H new ATOM 0 HB ILE A 4 1.707 0.369 5.121 1.00 10.00 H new ATOM 0 HG12 ILE A 4 2.191 0.876 2.779 1.00 10.00 H new ATOM 0 HG13 ILE A 4 1.493 2.471 2.982 1.00 10.00 H new ATOM 0 HG21 ILE A 4 0.095 -0.108 3.176 1.00 10.00 H new ATOM 0 HG22 ILE A 4 -0.761 0.068 4.726 1.00 10.00 H new ATOM 0 HG23 ILE A 4 -0.747 1.412 3.560 1.00 10.00 H new ATOM 0 HD11 ILE A 4 3.938 2.568 3.057 1.00 10.00 H new ATOM 0 HD12 ILE A 4 3.253 3.046 4.628 1.00 10.00 H new ATOM 0 HD13 ILE A 4 3.961 1.427 4.422 1.00 10.00 H new ATOM 72 N PHE A 5 2.744 2.005 7.074 1.00 10.00 N ATOM 73 CA PHE A 5 3.599 1.824 8.236 1.00 10.00 C ATOM 74 C PHE A 5 4.167 3.185 8.638 1.00 10.00 C ATOM 75 O PHE A 5 5.231 3.252 9.247 1.00 10.00 O ATOM 76 CB PHE A 5 4.721 0.837 7.879 1.00 10.00 C ATOM 77 CG PHE A 5 4.290 -0.406 7.118 1.00 10.00 C ATOM 78 CD1 PHE A 5 3.155 -1.135 7.523 1.00 10.00 C ATOM 79 CD2 PHE A 5 4.993 -0.798 5.963 1.00 10.00 C ATOM 80 CE1 PHE A 5 2.698 -2.217 6.750 1.00 10.00 C ATOM 81 CE2 PHE A 5 4.537 -1.880 5.191 1.00 10.00 C ATOM 82 CZ PHE A 5 3.385 -2.585 5.580 1.00 10.00 C ATOM 0 H PHE A 5 3.247 2.359 6.261 1.00 10.00 H new ATOM 0 HA PHE A 5 3.037 1.417 9.077 1.00 10.00 H new ATOM 0 HB2 PHE A 5 5.467 1.364 7.284 1.00 10.00 H new ATOM 0 HB3 PHE A 5 5.211 0.524 8.801 1.00 10.00 H new ATOM 0 HD1 PHE A 5 2.635 -0.862 8.429 1.00 10.00 H new ATOM 0 HD2 PHE A 5 5.886 -0.265 5.669 1.00 10.00 H new ATOM 0 HE1 PHE A 5 1.819 -2.765 7.055 1.00 10.00 H new ATOM 0 HE2 PHE A 5 5.072 -2.170 4.299 1.00 10.00 H new ATOM 0 HZ PHE A 5 3.028 -3.409 4.980 1.00 10.00 H new ATOM 92 N THR A 6 3.477 4.268 8.255 1.00 10.00 N ATOM 93 CA THR A 6 3.905 5.670 8.320 1.00 10.00 C ATOM 94 C THR A 6 4.554 6.105 6.995 1.00 10.00 C ATOM 95 O THR A 6 4.675 7.298 6.733 1.00 10.00 O ATOM 96 CB THR A 6 4.790 6.002 9.541 1.00 10.00 C ATOM 97 OG1 THR A 6 4.332 5.334 10.698 1.00 10.00 O ATOM 98 CG2 THR A 6 4.791 7.502 9.862 1.00 10.00 C ATOM 0 H THR A 6 2.539 4.180 7.864 1.00 10.00 H new ATOM 0 HA THR A 6 3.000 6.259 8.468 1.00 10.00 H new ATOM 0 HB THR A 6 5.796 5.677 9.274 1.00 10.00 H new ATOM 0 HG1 THR A 6 4.752 4.450 10.754 1.00 10.00 H new ATOM 0 HG21 THR A 6 5.427 7.688 10.728 1.00 10.00 H new ATOM 0 HG22 THR A 6 5.173 8.057 9.005 1.00 10.00 H new ATOM 0 HG23 THR A 6 3.774 7.828 10.081 1.00 10.00 H new ATOM 106 N TYR A 7 4.972 5.152 6.151 1.00 10.00 N ATOM 107 CA TYR A 7 5.539 5.350 4.816 1.00 10.00 C ATOM 108 C TYR A 7 6.969 5.889 4.846 1.00 10.00 C ATOM 109 O TYR A 7 7.849 5.336 4.192 1.00 10.00 O ATOM 110 CB TYR A 7 4.615 6.167 3.902 1.00 10.00 C ATOM 111 CG TYR A 7 5.161 6.377 2.504 1.00 10.00 C ATOM 112 CD1 TYR A 7 5.185 5.309 1.591 1.00 10.00 C ATOM 113 CD2 TYR A 7 5.648 7.639 2.117 1.00 10.00 C ATOM 114 CE1 TYR A 7 5.686 5.503 0.294 1.00 10.00 C ATOM 115 CE2 TYR A 7 6.098 7.845 0.803 1.00 10.00 C ATOM 116 CZ TYR A 7 6.119 6.778 -0.108 1.00 10.00 C ATOM 117 OH TYR A 7 6.698 6.946 -1.327 1.00 10.00 O ATOM 0 H TYR A 7 4.919 4.164 6.400 1.00 10.00 H new ATOM 0 HA TYR A 7 5.610 4.358 4.371 1.00 10.00 H new ATOM 0 HB2 TYR A 7 3.651 5.663 3.833 1.00 10.00 H new ATOM 0 HB3 TYR A 7 4.434 7.139 4.360 1.00 10.00 H new ATOM 0 HD1 TYR A 7 4.818 4.338 1.887 1.00 10.00 H new ATOM 0 HD2 TYR A 7 5.676 8.449 2.831 1.00 10.00 H new ATOM 0 HE1 TYR A 7 5.739 4.673 -0.395 1.00 10.00 H new ATOM 0 HE2 TYR A 7 6.428 8.826 0.493 1.00 10.00 H new ATOM 0 HH TYR A 7 7.281 6.182 -1.520 1.00 10.00 H new ATOM 127 N GLY A 8 7.212 6.954 5.608 1.00 10.00 N ATOM 128 CA GLY A 8 8.531 7.559 5.748 1.00 10.00 C ATOM 129 C GLY A 8 9.610 6.508 6.030 1.00 10.00 C ATOM 130 O GLY A 8 10.640 6.461 5.358 1.00 10.00 O ATOM 0 H GLY A 8 6.488 7.425 6.151 1.00 10.00 H new ATOM 0 HA2 GLY A 8 8.781 8.102 4.836 1.00 10.00 H new ATOM 0 HA3 GLY A 8 8.513 8.288 6.558 1.00 10.00 H new ATOM 134 N GLU A 9 9.362 5.636 7.012 1.00 10.00 N ATOM 135 CA GLU A 9 10.307 4.585 7.361 1.00 10.00 C ATOM 136 C GLU A 9 10.535 3.631 6.182 1.00 10.00 C ATOM 137 O GLU A 9 11.669 3.239 5.919 1.00 10.00 O ATOM 138 CB GLU A 9 9.917 3.869 8.670 1.00 10.00 C ATOM 139 CG GLU A 9 8.421 3.620 8.912 1.00 10.00 C ATOM 140 CD GLU A 9 7.768 2.799 7.810 1.00 10.00 C ATOM 141 OE1 GLU A 9 7.951 1.564 7.828 1.00 10.00 O ATOM 142 OE2 GLU A 9 7.125 3.430 6.940 1.00 10.00 O ATOM 0 H GLU A 9 8.512 5.642 7.576 1.00 10.00 H new ATOM 0 HA GLU A 9 11.271 5.051 7.565 1.00 10.00 H new ATOM 0 HB2 GLU A 9 10.428 2.907 8.695 1.00 10.00 H new ATOM 0 HB3 GLU A 9 10.302 4.456 9.504 1.00 10.00 H new ATOM 0 HG2 GLU A 9 8.294 3.106 9.864 1.00 10.00 H new ATOM 0 HG3 GLU A 9 7.908 4.578 8.996 1.00 10.00 H new ATOM 149 N LEU A 10 9.475 3.282 5.450 1.00 10.00 N ATOM 150 CA LEU A 10 9.562 2.399 4.301 1.00 10.00 C ATOM 151 C LEU A 10 10.426 3.060 3.230 1.00 10.00 C ATOM 152 O LEU A 10 11.322 2.423 2.682 1.00 10.00 O ATOM 153 CB LEU A 10 8.151 2.054 3.798 1.00 10.00 C ATOM 154 CG LEU A 10 8.130 1.083 2.607 1.00 10.00 C ATOM 155 CD1 LEU A 10 8.739 -0.279 2.958 1.00 10.00 C ATOM 156 CD2 LEU A 10 6.680 0.887 2.150 1.00 10.00 C ATOM 0 H LEU A 10 8.529 3.610 5.645 1.00 10.00 H new ATOM 0 HA LEU A 10 10.037 1.457 4.575 1.00 10.00 H new ATOM 0 HB2 LEU A 10 7.581 1.618 4.618 1.00 10.00 H new ATOM 0 HB3 LEU A 10 7.644 2.975 3.511 1.00 10.00 H new ATOM 0 HG LEU A 10 8.734 1.517 1.810 1.00 10.00 H new ATOM 0 HD11 LEU A 10 8.701 -0.930 2.085 1.00 10.00 H new ATOM 0 HD12 LEU A 10 9.776 -0.145 3.267 1.00 10.00 H new ATOM 0 HD13 LEU A 10 8.173 -0.731 3.773 1.00 10.00 H new ATOM 0 HD21 LEU A 10 6.655 0.199 1.305 1.00 10.00 H new ATOM 0 HD22 LEU A 10 6.092 0.475 2.971 1.00 10.00 H new ATOM 0 HD23 LEU A 10 6.260 1.847 1.849 1.00 10.00 H new ATOM 168 N GLN A 11 10.196 4.346 2.955 1.00 10.00 N ATOM 169 CA GLN A 11 11.031 5.102 2.035 1.00 10.00 C ATOM 170 C GLN A 11 12.486 5.153 2.506 1.00 10.00 C ATOM 171 O GLN A 11 13.394 5.068 1.684 1.00 10.00 O ATOM 172 CB GLN A 11 10.468 6.511 1.805 1.00 10.00 C ATOM 173 CG GLN A 11 9.244 6.500 0.878 1.00 10.00 C ATOM 174 CD GLN A 11 9.521 5.901 -0.504 1.00 10.00 C ATOM 175 OE1 GLN A 11 8.708 5.148 -1.042 1.00 10.00 O ATOM 176 NE2 GLN A 11 10.672 6.206 -1.096 1.00 10.00 N ATOM 0 H GLN A 11 9.431 4.884 3.363 1.00 10.00 H new ATOM 0 HA GLN A 11 11.019 4.580 1.078 1.00 10.00 H new ATOM 0 HB2 GLN A 11 10.193 6.952 2.763 1.00 10.00 H new ATOM 0 HB3 GLN A 11 11.243 7.145 1.374 1.00 10.00 H new ATOM 0 HG2 GLN A 11 8.444 5.934 1.355 1.00 10.00 H new ATOM 0 HG3 GLN A 11 8.883 7.521 0.755 1.00 10.00 H new ATOM 0 HE21 GLN A 11 11.333 6.831 -0.635 1.00 10.00 H new ATOM 0 HE22 GLN A 11 10.894 5.815 -2.011 1.00 10.00 H new ATOM 185 N ARG A 12 12.740 5.286 3.807 1.00 10.00 N ATOM 186 CA ARG A 12 14.111 5.252 4.306 1.00 10.00 C ATOM 187 C ARG A 12 14.748 3.878 4.090 1.00 10.00 C ATOM 188 O ARG A 12 15.860 3.795 3.574 1.00 10.00 O ATOM 189 CB ARG A 12 14.168 5.696 5.766 1.00 10.00 C ATOM 190 CG ARG A 12 13.944 7.209 5.818 1.00 10.00 C ATOM 191 CD ARG A 12 13.857 7.715 7.263 1.00 10.00 C ATOM 192 NE ARG A 12 15.046 7.356 8.049 1.00 10.00 N ATOM 193 CZ ARG A 12 16.246 7.950 7.962 1.00 10.00 C ATOM 194 NH1 ARG A 12 16.444 8.959 7.106 1.00 10.00 N ATOM 195 NH2 ARG A 12 17.248 7.527 8.739 1.00 10.00 N ATOM 0 H ARG A 12 12.026 5.416 4.524 1.00 10.00 H new ATOM 0 HA ARG A 12 14.703 5.963 3.730 1.00 10.00 H new ATOM 0 HB2 ARG A 12 13.406 5.179 6.350 1.00 10.00 H new ATOM 0 HB3 ARG A 12 15.133 5.440 6.203 1.00 10.00 H new ATOM 0 HG2 ARG A 12 14.759 7.716 5.302 1.00 10.00 H new ATOM 0 HG3 ARG A 12 13.026 7.460 5.287 1.00 10.00 H new ATOM 0 HD2 ARG A 12 13.739 8.799 7.260 1.00 10.00 H new ATOM 0 HD3 ARG A 12 12.969 7.299 7.739 1.00 10.00 H new ATOM 0 HE ARG A 12 14.951 6.591 8.717 1.00 10.00 H new ATOM 0 HH11 ARG A 12 15.680 9.282 6.513 1.00 10.00 H new ATOM 0 HH12 ARG A 12 17.359 9.405 7.046 1.00 10.00 H new ATOM 0 HH21 ARG A 12 17.097 6.758 9.392 1.00 10.00 H new ATOM 0 HH22 ARG A 12 18.163 7.973 8.679 1.00 10.00 H new ATOM 209 N MET A 13 14.055 2.797 4.453 1.00 10.00 N ATOM 210 CA MET A 13 14.550 1.447 4.208 1.00 10.00 C ATOM 211 C MET A 13 14.810 1.237 2.714 1.00 10.00 C ATOM 212 O MET A 13 15.846 0.703 2.331 1.00 10.00 O ATOM 213 CB MET A 13 13.572 0.407 4.770 1.00 10.00 C ATOM 214 CG MET A 13 13.529 0.431 6.304 1.00 10.00 C ATOM 215 SD MET A 13 15.079 -0.007 7.135 1.00 10.00 S ATOM 216 CE MET A 13 14.575 0.189 8.858 1.00 10.00 C ATOM 0 H MET A 13 13.148 2.834 4.918 1.00 10.00 H new ATOM 0 HA MET A 13 15.499 1.317 4.728 1.00 10.00 H new ATOM 0 HB2 MET A 13 12.574 0.597 4.376 1.00 10.00 H new ATOM 0 HB3 MET A 13 13.864 -0.587 4.431 1.00 10.00 H new ATOM 0 HG2 MET A 13 13.234 1.430 6.626 1.00 10.00 H new ATOM 0 HG3 MET A 13 12.751 -0.255 6.639 1.00 10.00 H new ATOM 0 HE1 MET A 13 15.416 -0.043 9.512 1.00 10.00 H new ATOM 0 HE2 MET A 13 14.255 1.217 9.029 1.00 10.00 H new ATOM 0 HE3 MET A 13 13.749 -0.488 9.075 1.00 10.00 H new ATOM 226 N GLN A 14 13.888 1.690 1.864 1.00 10.00 N ATOM 227 CA GLN A 14 14.035 1.691 0.417 1.00 10.00 C ATOM 228 C GLN A 14 15.295 2.461 0.007 1.00 10.00 C ATOM 229 O GLN A 14 16.092 1.955 -0.780 1.00 10.00 O ATOM 230 CB GLN A 14 12.757 2.288 -0.183 1.00 10.00 C ATOM 231 CG GLN A 14 12.674 2.334 -1.712 1.00 10.00 C ATOM 232 CD GLN A 14 11.500 3.222 -2.124 1.00 10.00 C ATOM 233 OE1 GLN A 14 11.673 4.227 -2.807 1.00 10.00 O ATOM 234 NE2 GLN A 14 10.298 2.905 -1.649 1.00 10.00 N ATOM 0 H GLN A 14 12.997 2.075 2.176 1.00 10.00 H new ATOM 0 HA GLN A 14 14.163 0.678 0.035 1.00 10.00 H new ATOM 0 HB2 GLN A 14 11.907 1.715 0.187 1.00 10.00 H new ATOM 0 HB3 GLN A 14 12.646 3.304 0.195 1.00 10.00 H new ATOM 0 HG2 GLN A 14 13.604 2.723 -2.127 1.00 10.00 H new ATOM 0 HG3 GLN A 14 12.543 1.328 -2.112 1.00 10.00 H new ATOM 0 HE21 GLN A 14 10.178 2.065 -1.084 1.00 10.00 H new ATOM 0 HE22 GLN A 14 9.496 3.502 -1.850 1.00 10.00 H new ATOM 243 N GLU A 15 15.495 3.676 0.536 1.00 10.00 N ATOM 244 CA GLU A 15 16.670 4.478 0.229 1.00 10.00 C ATOM 245 C GLU A 15 17.934 3.693 0.584 1.00 10.00 C ATOM 246 O GLU A 15 18.836 3.562 -0.241 1.00 10.00 O ATOM 247 CB GLU A 15 16.579 5.830 0.958 1.00 10.00 C ATOM 248 CG GLU A 15 17.662 6.839 0.536 1.00 10.00 C ATOM 249 CD GLU A 15 19.057 6.505 1.064 1.00 10.00 C ATOM 250 OE1 GLU A 15 19.147 6.147 2.259 1.00 10.00 O ATOM 251 OE2 GLU A 15 20.010 6.621 0.264 1.00 10.00 O ATOM 0 H GLU A 15 14.846 4.122 1.185 1.00 10.00 H new ATOM 0 HA GLU A 15 16.717 4.694 -0.838 1.00 10.00 H new ATOM 0 HB2 GLU A 15 15.597 6.266 0.773 1.00 10.00 H new ATOM 0 HB3 GLU A 15 16.654 5.659 2.032 1.00 10.00 H new ATOM 0 HG2 GLU A 15 17.697 6.886 -0.552 1.00 10.00 H new ATOM 0 HG3 GLU A 15 17.378 7.831 0.888 1.00 10.00 H new ATOM 258 N LYS A 16 17.993 3.157 1.804 1.00 10.00 N ATOM 259 CA LYS A 16 19.119 2.363 2.270 1.00 10.00 C ATOM 260 C LYS A 16 19.351 1.168 1.340 1.00 10.00 C ATOM 261 O LYS A 16 20.474 0.929 0.904 1.00 10.00 O ATOM 262 CB LYS A 16 18.874 1.916 3.717 1.00 10.00 C ATOM 263 CG LYS A 16 18.920 3.111 4.683 1.00 10.00 C ATOM 264 CD LYS A 16 18.338 2.765 6.061 1.00 10.00 C ATOM 265 CE LYS A 16 19.010 1.559 6.730 1.00 10.00 C ATOM 266 NZ LYS A 16 20.464 1.751 6.879 1.00 10.00 N ATOM 0 H LYS A 16 17.253 3.265 2.498 1.00 10.00 H new ATOM 0 HA LYS A 16 20.024 2.971 2.252 1.00 10.00 H new ATOM 0 HB2 LYS A 16 17.904 1.424 3.789 1.00 10.00 H new ATOM 0 HB3 LYS A 16 19.626 1.182 4.006 1.00 10.00 H new ATOM 0 HG2 LYS A 16 19.952 3.443 4.799 1.00 10.00 H new ATOM 0 HG3 LYS A 16 18.364 3.944 4.254 1.00 10.00 H new ATOM 0 HD2 LYS A 16 18.435 3.632 6.714 1.00 10.00 H new ATOM 0 HD3 LYS A 16 17.272 2.563 5.955 1.00 10.00 H new ATOM 0 HE2 LYS A 16 18.564 1.393 7.710 1.00 10.00 H new ATOM 0 HE3 LYS A 16 18.821 0.664 6.138 1.00 10.00 H new ATOM 0 HZ1 LYS A 16 20.870 0.944 7.395 1.00 10.00 H new ATOM 0 HZ2 LYS A 16 20.904 1.817 5.939 1.00 10.00 H new ATOM 0 HZ3 LYS A 16 20.646 2.628 7.408 1.00 10.00 H new ATOM 280 N GLU A 17 18.288 0.426 1.021 1.00 10.00 N ATOM 281 CA GLU A 17 18.346 -0.723 0.130 1.00 10.00 C ATOM 282 C GLU A 17 18.973 -0.316 -1.205 1.00 10.00 C ATOM 283 O GLU A 17 19.937 -0.935 -1.652 1.00 10.00 O ATOM 284 CB GLU A 17 16.934 -1.300 -0.042 1.00 10.00 C ATOM 285 CG GLU A 17 16.925 -2.596 -0.862 1.00 10.00 C ATOM 286 CD GLU A 17 15.504 -3.128 -1.017 1.00 10.00 C ATOM 287 OE1 GLU A 17 14.772 -2.547 -1.847 1.00 10.00 O ATOM 288 OE2 GLU A 17 15.173 -4.092 -0.294 1.00 10.00 O ATOM 0 H GLU A 17 17.353 0.613 1.382 1.00 10.00 H new ATOM 0 HA GLU A 17 18.977 -1.503 0.557 1.00 10.00 H new ATOM 0 HB2 GLU A 17 16.501 -1.492 0.940 1.00 10.00 H new ATOM 0 HB3 GLU A 17 16.300 -0.560 -0.531 1.00 10.00 H new ATOM 0 HG2 GLU A 17 17.359 -2.413 -1.845 1.00 10.00 H new ATOM 0 HG3 GLU A 17 17.548 -3.345 -0.373 1.00 10.00 H new ATOM 295 N ARG A 18 18.438 0.731 -1.839 1.00 10.00 N ATOM 296 CA ARG A 18 18.964 1.235 -3.099 1.00 10.00 C ATOM 297 C ARG A 18 20.435 1.630 -2.952 1.00 10.00 C ATOM 298 O ARG A 18 21.264 1.241 -3.772 1.00 10.00 O ATOM 299 CB ARG A 18 18.118 2.414 -3.594 1.00 10.00 C ATOM 300 CG ARG A 18 16.730 1.943 -4.055 1.00 10.00 C ATOM 301 CD ARG A 18 15.854 3.132 -4.467 1.00 10.00 C ATOM 302 NE ARG A 18 16.453 3.907 -5.564 1.00 10.00 N ATOM 303 CZ ARG A 18 16.472 3.542 -6.855 1.00 10.00 C ATOM 304 NH1 ARG A 18 15.917 2.390 -7.243 1.00 10.00 N ATOM 305 NH2 ARG A 18 17.052 4.341 -7.755 1.00 10.00 N ATOM 0 H ARG A 18 17.631 1.248 -1.490 1.00 10.00 H new ATOM 0 HA ARG A 18 18.908 0.441 -3.844 1.00 10.00 H new ATOM 0 HB2 ARG A 18 18.010 3.148 -2.796 1.00 10.00 H new ATOM 0 HB3 ARG A 18 18.629 2.912 -4.418 1.00 10.00 H new ATOM 0 HG2 ARG A 18 16.836 1.256 -4.895 1.00 10.00 H new ATOM 0 HG3 ARG A 18 16.244 1.390 -3.251 1.00 10.00 H new ATOM 0 HD2 ARG A 18 14.873 2.770 -4.773 1.00 10.00 H new ATOM 0 HD3 ARG A 18 15.699 3.783 -3.606 1.00 10.00 H new ATOM 0 HE ARG A 18 16.891 4.796 -5.323 1.00 10.00 H new ATOM 0 HH11 ARG A 18 15.474 1.780 -6.556 1.00 10.00 H new ATOM 0 HH12 ARG A 18 15.936 2.121 -8.227 1.00 10.00 H new ATOM 0 HH21 ARG A 18 17.476 5.220 -7.458 1.00 10.00 H new ATOM 0 HH22 ARG A 18 17.071 4.072 -8.739 1.00 10.00 H new ATOM 319 N ASN A 19 20.766 2.393 -1.908 1.00 10.00 N ATOM 320 CA ASN A 19 22.128 2.834 -1.637 1.00 10.00 C ATOM 321 C ASN A 19 23.091 1.649 -1.562 1.00 10.00 C ATOM 322 O ASN A 19 24.115 1.648 -2.237 1.00 10.00 O ATOM 323 CB ASN A 19 22.175 3.658 -0.346 1.00 10.00 C ATOM 324 CG ASN A 19 23.612 3.973 0.054 1.00 10.00 C ATOM 325 OD1 ASN A 19 24.145 3.385 0.990 1.00 10.00 O ATOM 326 ND2 ASN A 19 24.257 4.896 -0.652 1.00 10.00 N ATOM 0 H ASN A 19 20.086 2.723 -1.223 1.00 10.00 H new ATOM 0 HA ASN A 19 22.449 3.467 -2.464 1.00 10.00 H new ATOM 0 HB2 ASN A 19 21.621 4.587 -0.484 1.00 10.00 H new ATOM 0 HB3 ASN A 19 21.683 3.109 0.457 1.00 10.00 H new ATOM 0 HD21 ASN A 19 25.222 5.133 -0.421 1.00 10.00 H new ATOM 0 HD22 ASN A 19 23.787 5.368 -1.425 1.00 10.00 H new ATOM 333 N LYS A 20 22.772 0.642 -0.745 1.00 10.00 N ATOM 334 CA LYS A 20 23.620 -0.536 -0.608 1.00 10.00 C ATOM 335 C LYS A 20 23.640 -1.358 -1.901 1.00 10.00 C ATOM 336 O LYS A 20 24.671 -1.924 -2.254 1.00 10.00 O ATOM 337 CB LYS A 20 23.166 -1.382 0.590 1.00 10.00 C ATOM 338 CG LYS A 20 23.278 -0.650 1.939 1.00 10.00 C ATOM 339 CD LYS A 20 24.667 -0.077 2.257 1.00 10.00 C ATOM 340 CE LYS A 20 25.771 -1.141 2.206 1.00 10.00 C ATOM 341 NZ LYS A 20 27.071 -0.578 2.610 1.00 10.00 N ATOM 0 H LYS A 20 21.930 0.623 -0.169 1.00 10.00 H new ATOM 0 HA LYS A 20 24.642 -0.206 -0.422 1.00 10.00 H new ATOM 0 HB2 LYS A 20 22.131 -1.688 0.437 1.00 10.00 H new ATOM 0 HB3 LYS A 20 23.765 -2.292 0.629 1.00 10.00 H new ATOM 0 HG2 LYS A 20 22.554 0.165 1.954 1.00 10.00 H new ATOM 0 HG3 LYS A 20 22.997 -1.341 2.734 1.00 10.00 H new ATOM 0 HD2 LYS A 20 24.900 0.717 1.547 1.00 10.00 H new ATOM 0 HD3 LYS A 20 24.650 0.377 3.248 1.00 10.00 H new ATOM 0 HE2 LYS A 20 25.511 -1.971 2.863 1.00 10.00 H new ATOM 0 HE3 LYS A 20 25.844 -1.545 1.196 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 27.799 -1.319 2.566 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 27.328 0.198 1.967 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 27.005 -0.215 3.582 1.00 10.00 H new ATOM 355 N GLY A 21 22.507 -1.435 -2.601 1.00 10.00 N ATOM 356 CA GLY A 21 22.407 -2.112 -3.884 1.00 10.00 C ATOM 357 C GLY A 21 23.335 -1.479 -4.924 1.00 10.00 C ATOM 358 O GLY A 21 23.981 -2.185 -5.694 1.00 10.00 O ATOM 0 H GLY A 21 21.628 -1.024 -2.286 1.00 10.00 H new ATOM 0 HA2 GLY A 21 22.660 -3.165 -3.762 1.00 10.00 H new ATOM 0 HA3 GLY A 21 21.378 -2.070 -4.240 1.00 10.00 H new