USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=4 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 -162:sc= 1.96 USER MOD Set 1.2: A 11 GLN : amide:sc= 0.634 K(o=3.8,f=0.61) USER MOD Set 1.3: A 14 GLN : amide:sc= 1.2 K(o=3.8,f=1.8) USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.048 USER MOD Single : A 13 MET CE :methyl -170:sc= -0.0127 (180deg=-0.15) USER MOD Single : A 16 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.00579) 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 0.895 2.861 5.515 1.00 10.00 N ATOM 54 CA ILE A 4 0.868 1.438 5.849 1.00 10.00 C ATOM 55 C ILE A 4 1.560 1.264 7.198 1.00 10.00 C ATOM 56 O ILE A 4 0.953 0.869 8.189 1.00 10.00 O ATOM 57 CB ILE A 4 1.495 0.536 4.760 1.00 10.00 C ATOM 58 CG1 ILE A 4 1.384 1.085 3.327 1.00 10.00 C ATOM 59 CG2 ILE A 4 0.840 -0.849 4.838 1.00 10.00 C ATOM 60 CD1 ILE A 4 2.682 1.794 2.923 1.00 10.00 C ATOM 0 HA ILE A 4 -0.170 1.111 5.906 1.00 10.00 H new ATOM 0 HB ILE A 4 2.564 0.492 4.969 1.00 10.00 H new ATOM 0 HG12 ILE A 4 1.177 0.270 2.634 1.00 10.00 H new ATOM 0 HG13 ILE A 4 0.547 1.780 3.261 1.00 10.00 H new ATOM 0 HG21 ILE A 4 1.271 -1.499 4.076 1.00 10.00 H new ATOM 0 HG22 ILE A 4 1.016 -1.280 5.824 1.00 10.00 H new ATOM 0 HG23 ILE A 4 -0.233 -0.754 4.670 1.00 10.00 H new ATOM 0 HD11 ILE A 4 2.587 2.176 1.907 1.00 10.00 H new ATOM 0 HD12 ILE A 4 2.872 2.622 3.606 1.00 10.00 H new ATOM 0 HD13 ILE A 4 3.511 1.088 2.969 1.00 10.00 H new ATOM 72 N PHE A 5 2.843 1.627 7.210 1.00 10.00 N ATOM 73 CA PHE A 5 3.657 1.786 8.406 1.00 10.00 C ATOM 74 C PHE A 5 4.208 3.215 8.401 1.00 10.00 C ATOM 75 O PHE A 5 5.241 3.477 9.012 1.00 10.00 O ATOM 76 CB PHE A 5 4.803 0.760 8.394 1.00 10.00 C ATOM 77 CG PHE A 5 4.424 -0.653 7.980 1.00 10.00 C ATOM 78 CD1 PHE A 5 3.273 -1.270 8.506 1.00 10.00 C ATOM 79 CD2 PHE A 5 5.202 -1.337 7.024 1.00 10.00 C ATOM 80 CE1 PHE A 5 2.854 -2.520 8.017 1.00 10.00 C ATOM 81 CE2 PHE A 5 4.784 -2.587 6.537 1.00 10.00 C ATOM 82 CZ PHE A 5 3.603 -3.172 7.022 1.00 10.00 C ATOM 0 H PHE A 5 3.359 1.825 6.353 1.00 10.00 H new ATOM 0 HA PHE A 5 3.067 1.616 9.307 1.00 10.00 H new ATOM 0 HB2 PHE A 5 5.580 1.120 7.719 1.00 10.00 H new ATOM 0 HB3 PHE A 5 5.240 0.721 9.392 1.00 10.00 H new ATOM 0 HD1 PHE A 5 2.710 -0.782 9.288 1.00 10.00 H new ATOM 0 HD2 PHE A 5 6.122 -0.899 6.665 1.00 10.00 H new ATOM 0 HE1 PHE A 5 1.957 -2.979 8.406 1.00 10.00 H new ATOM 0 HE2 PHE A 5 5.372 -3.098 5.789 1.00 10.00 H new ATOM 0 HZ PHE A 5 3.270 -4.122 6.631 1.00 10.00 H new ATOM 92 N THR A 6 3.515 4.132 7.706 1.00 10.00 N ATOM 93 CA THR A 6 3.986 5.472 7.356 1.00 10.00 C ATOM 94 C THR A 6 4.872 5.317 6.119 1.00 10.00 C ATOM 95 O THR A 6 5.967 4.767 6.233 1.00 10.00 O ATOM 96 CB THR A 6 4.739 6.183 8.499 1.00 10.00 C ATOM 97 OG1 THR A 6 4.121 5.921 9.739 1.00 10.00 O ATOM 98 CG2 THR A 6 4.758 7.697 8.271 1.00 10.00 C ATOM 0 H THR A 6 2.573 3.947 7.361 1.00 10.00 H new ATOM 0 HA THR A 6 3.127 6.113 7.158 1.00 10.00 H new ATOM 0 HB THR A 6 5.760 5.801 8.511 1.00 10.00 H new ATOM 0 HG1 THR A 6 4.613 6.378 10.453 1.00 10.00 H new ATOM 0 HG21 THR A 6 5.294 8.181 9.088 1.00 10.00 H new ATOM 0 HG22 THR A 6 5.259 7.917 7.328 1.00 10.00 H new ATOM 0 HG23 THR A 6 3.735 8.072 8.235 1.00 10.00 H new ATOM 106 N TYR A 7 4.428 5.761 4.933 1.00 10.00 N ATOM 107 CA TYR A 7 5.202 5.521 3.715 1.00 10.00 C ATOM 108 C TYR A 7 6.648 6.001 3.847 1.00 10.00 C ATOM 109 O TYR A 7 7.557 5.354 3.339 1.00 10.00 O ATOM 110 CB TYR A 7 4.543 6.142 2.483 1.00 10.00 C ATOM 111 CG TYR A 7 5.314 5.872 1.203 1.00 10.00 C ATOM 112 CD1 TYR A 7 5.506 4.543 0.781 1.00 10.00 C ATOM 113 CD2 TYR A 7 6.037 6.909 0.586 1.00 10.00 C ATOM 114 CE1 TYR A 7 6.472 4.247 -0.196 1.00 10.00 C ATOM 115 CE2 TYR A 7 6.966 6.615 -0.427 1.00 10.00 C ATOM 116 CZ TYR A 7 7.221 5.279 -0.781 1.00 10.00 C ATOM 117 OH TYR A 7 8.242 4.970 -1.630 1.00 10.00 O ATOM 0 H TYR A 7 3.558 6.276 4.796 1.00 10.00 H new ATOM 0 HA TYR A 7 5.220 4.440 3.577 1.00 10.00 H new ATOM 0 HB2 TYR A 7 3.531 5.750 2.382 1.00 10.00 H new ATOM 0 HB3 TYR A 7 4.455 7.219 2.628 1.00 10.00 H new ATOM 0 HD1 TYR A 7 4.910 3.750 1.208 1.00 10.00 H new ATOM 0 HD2 TYR A 7 5.878 7.933 0.891 1.00 10.00 H new ATOM 0 HE1 TYR A 7 6.638 3.223 -0.497 1.00 10.00 H new ATOM 0 HE2 TYR A 7 7.484 7.416 -0.933 1.00 10.00 H new ATOM 0 HH TYR A 7 8.834 5.745 -1.725 1.00 10.00 H new ATOM 127 N GLY A 8 6.861 7.107 4.564 1.00 10.00 N ATOM 128 CA GLY A 8 8.182 7.616 4.905 1.00 10.00 C ATOM 129 C GLY A 8 9.149 6.513 5.355 1.00 10.00 C ATOM 130 O GLY A 8 10.311 6.512 4.956 1.00 10.00 O ATOM 0 H GLY A 8 6.101 7.682 4.929 1.00 10.00 H new ATOM 0 HA2 GLY A 8 8.602 8.130 4.040 1.00 10.00 H new ATOM 0 HA3 GLY A 8 8.087 8.355 5.700 1.00 10.00 H new ATOM 134 N GLU A 9 8.670 5.560 6.164 1.00 10.00 N ATOM 135 CA GLU A 9 9.481 4.445 6.631 1.00 10.00 C ATOM 136 C GLU A 9 9.958 3.620 5.434 1.00 10.00 C ATOM 137 O GLU A 9 11.153 3.379 5.269 1.00 10.00 O ATOM 138 CB GLU A 9 8.663 3.601 7.620 1.00 10.00 C ATOM 139 CG GLU A 9 9.496 2.478 8.250 1.00 10.00 C ATOM 140 CD GLU A 9 8.636 1.603 9.156 1.00 10.00 C ATOM 141 OE1 GLU A 9 7.994 0.682 8.605 1.00 10.00 O ATOM 142 OE2 GLU A 9 8.631 1.875 10.376 1.00 10.00 O ATOM 0 H GLU A 9 7.710 5.546 6.509 1.00 10.00 H new ATOM 0 HA GLU A 9 10.365 4.812 7.153 1.00 10.00 H new ATOM 0 HB2 GLU A 9 8.271 4.245 8.407 1.00 10.00 H new ATOM 0 HB3 GLU A 9 7.805 3.169 7.104 1.00 10.00 H new ATOM 0 HG2 GLU A 9 9.942 1.867 7.465 1.00 10.00 H new ATOM 0 HG3 GLU A 9 10.316 2.907 8.825 1.00 10.00 H new ATOM 149 N LEU A 10 9.017 3.200 4.584 1.00 10.00 N ATOM 150 CA LEU A 10 9.325 2.425 3.391 1.00 10.00 C ATOM 151 C LEU A 10 10.226 3.236 2.459 1.00 10.00 C ATOM 152 O LEU A 10 11.082 2.679 1.775 1.00 10.00 O ATOM 153 CB LEU A 10 8.046 2.014 2.647 1.00 10.00 C ATOM 154 CG LEU A 10 7.224 0.911 3.337 1.00 10.00 C ATOM 155 CD1 LEU A 10 6.438 1.423 4.552 1.00 10.00 C ATOM 156 CD2 LEU A 10 6.244 0.333 2.310 1.00 10.00 C ATOM 0 H LEU A 10 8.023 3.390 4.708 1.00 10.00 H new ATOM 0 HA LEU A 10 9.844 1.519 3.704 1.00 10.00 H new ATOM 0 HB2 LEU A 10 7.415 2.894 2.524 1.00 10.00 H new ATOM 0 HB3 LEU A 10 8.317 1.674 1.648 1.00 10.00 H new ATOM 0 HG LEU A 10 7.918 0.155 3.704 1.00 10.00 H new ATOM 0 HD11 LEU A 10 5.878 0.600 4.996 1.00 10.00 H new ATOM 0 HD12 LEU A 10 7.131 1.830 5.288 1.00 10.00 H new ATOM 0 HD13 LEU A 10 5.746 2.203 4.235 1.00 10.00 H new ATOM 0 HD21 LEU A 10 5.649 -0.452 2.777 1.00 10.00 H new ATOM 0 HD22 LEU A 10 5.585 1.123 1.951 1.00 10.00 H new ATOM 0 HD23 LEU A 10 6.800 -0.084 1.471 1.00 10.00 H new ATOM 168 N GLN A 11 10.015 4.550 2.376 1.00 10.00 N ATOM 169 CA GLN A 11 10.797 5.403 1.502 1.00 10.00 C ATOM 170 C GLN A 11 12.247 5.449 1.973 1.00 10.00 C ATOM 171 O GLN A 11 13.165 5.261 1.172 1.00 10.00 O ATOM 172 CB GLN A 11 10.167 6.796 1.407 1.00 10.00 C ATOM 173 CG GLN A 11 10.834 7.675 0.338 1.00 10.00 C ATOM 174 CD GLN A 11 10.917 6.985 -1.022 1.00 10.00 C ATOM 175 OE1 GLN A 11 10.003 7.088 -1.834 1.00 10.00 O ATOM 176 NE2 GLN A 11 11.990 6.237 -1.265 1.00 10.00 N ATOM 0 H GLN A 11 9.301 5.043 2.912 1.00 10.00 H new ATOM 0 HA GLN A 11 10.797 4.986 0.495 1.00 10.00 H new ATOM 0 HB2 GLN A 11 9.106 6.696 1.179 1.00 10.00 H new ATOM 0 HB3 GLN A 11 10.240 7.290 2.376 1.00 10.00 H new ATOM 0 HG2 GLN A 11 10.274 8.605 0.236 1.00 10.00 H new ATOM 0 HG3 GLN A 11 11.838 7.942 0.667 1.00 10.00 H new ATOM 0 HE21 GLN A 11 12.734 6.171 -0.570 1.00 10.00 H new ATOM 0 HE22 GLN A 11 12.069 5.729 -2.146 1.00 10.00 H new ATOM 185 N ARG A 12 12.445 5.682 3.272 1.00 10.00 N ATOM 186 CA ARG A 12 13.754 5.645 3.900 1.00 10.00 C ATOM 187 C ARG A 12 14.398 4.279 3.659 1.00 10.00 C ATOM 188 O ARG A 12 15.548 4.199 3.231 1.00 10.00 O ATOM 189 CB ARG A 12 13.606 5.958 5.395 1.00 10.00 C ATOM 190 CG ARG A 12 14.970 6.081 6.086 1.00 10.00 C ATOM 191 CD ARG A 12 14.804 6.394 7.578 1.00 10.00 C ATOM 192 NE ARG A 12 14.061 7.644 7.800 1.00 10.00 N ATOM 193 CZ ARG A 12 14.557 8.882 7.673 1.00 10.00 C ATOM 194 NH1 ARG A 12 15.839 9.069 7.338 1.00 10.00 N ATOM 195 NH2 ARG A 12 13.761 9.935 7.882 1.00 10.00 N ATOM 0 H ARG A 12 11.688 5.904 3.919 1.00 10.00 H new ATOM 0 HA ARG A 12 14.409 6.399 3.464 1.00 10.00 H new ATOM 0 HB2 ARG A 12 13.050 6.887 5.519 1.00 10.00 H new ATOM 0 HB3 ARG A 12 13.024 5.172 5.876 1.00 10.00 H new ATOM 0 HG2 ARG A 12 15.528 5.152 5.965 1.00 10.00 H new ATOM 0 HG3 ARG A 12 15.554 6.868 5.608 1.00 10.00 H new ATOM 0 HD2 ARG A 12 14.282 5.571 8.065 1.00 10.00 H new ATOM 0 HD3 ARG A 12 15.786 6.469 8.044 1.00 10.00 H new ATOM 0 HE ARG A 12 13.082 7.561 8.075 1.00 10.00 H new ATOM 0 HH11 ARG A 12 16.447 8.266 7.177 1.00 10.00 H new ATOM 0 HH12 ARG A 12 16.209 10.015 7.243 1.00 10.00 H new ATOM 0 HH21 ARG A 12 12.783 9.793 8.136 1.00 10.00 H new ATOM 0 HH22 ARG A 12 14.131 10.881 7.787 1.00 10.00 H new ATOM 209 N MET A 13 13.653 3.202 3.919 1.00 10.00 N ATOM 210 CA MET A 13 14.138 1.849 3.712 1.00 10.00 C ATOM 211 C MET A 13 14.619 1.665 2.272 1.00 10.00 C ATOM 212 O MET A 13 15.732 1.193 2.059 1.00 10.00 O ATOM 213 CB MET A 13 13.043 0.847 4.100 1.00 10.00 C ATOM 214 CG MET A 13 13.563 -0.595 4.134 1.00 10.00 C ATOM 215 SD MET A 13 12.316 -1.864 4.483 1.00 10.00 S ATOM 216 CE MET A 13 11.750 -1.367 6.126 1.00 10.00 C ATOM 0 H MET A 13 12.699 3.250 4.278 1.00 10.00 H new ATOM 0 HA MET A 13 14.999 1.663 4.354 1.00 10.00 H new ATOM 0 HB2 MET A 13 12.642 1.110 5.079 1.00 10.00 H new ATOM 0 HB3 MET A 13 12.220 0.918 3.389 1.00 10.00 H new ATOM 0 HG2 MET A 13 14.026 -0.819 3.173 1.00 10.00 H new ATOM 0 HG3 MET A 13 14.347 -0.663 4.888 1.00 10.00 H new ATOM 0 HE1 MET A 13 11.116 -2.149 6.544 1.00 10.00 H new ATOM 0 HE2 MET A 13 12.611 -1.212 6.776 1.00 10.00 H new ATOM 0 HE3 MET A 13 11.181 -0.440 6.050 1.00 10.00 H new ATOM 226 N GLN A 14 13.808 2.055 1.285 1.00 10.00 N ATOM 227 CA GLN A 14 14.205 2.007 -0.117 1.00 10.00 C ATOM 228 C GLN A 14 15.485 2.811 -0.356 1.00 10.00 C ATOM 229 O GLN A 14 16.407 2.307 -0.996 1.00 10.00 O ATOM 230 CB GLN A 14 13.066 2.512 -1.010 1.00 10.00 C ATOM 231 CG GLN A 14 11.942 1.479 -1.141 1.00 10.00 C ATOM 232 CD GLN A 14 10.695 2.132 -1.721 1.00 10.00 C ATOM 233 OE1 GLN A 14 10.402 2.006 -2.905 1.00 10.00 O ATOM 234 NE2 GLN A 14 9.973 2.863 -0.882 1.00 10.00 N ATOM 0 H GLN A 14 12.864 2.410 1.438 1.00 10.00 H new ATOM 0 HA GLN A 14 14.414 0.969 -0.378 1.00 10.00 H new ATOM 0 HB2 GLN A 14 12.663 3.437 -0.596 1.00 10.00 H new ATOM 0 HB3 GLN A 14 13.458 2.749 -1.999 1.00 10.00 H new ATOM 0 HG2 GLN A 14 12.264 0.659 -1.783 1.00 10.00 H new ATOM 0 HG3 GLN A 14 11.716 1.050 -0.165 1.00 10.00 H new ATOM 0 HE21 GLN A 14 10.252 2.942 0.096 1.00 10.00 H new ATOM 0 HE22 GLN A 14 9.139 3.347 -1.215 1.00 10.00 H new ATOM 243 N GLU A 15 15.559 4.047 0.152 1.00 10.00 N ATOM 244 CA GLU A 15 16.759 4.866 0.010 1.00 10.00 C ATOM 245 C GLU A 15 17.990 4.121 0.530 1.00 10.00 C ATOM 246 O GLU A 15 18.990 4.018 -0.177 1.00 10.00 O ATOM 247 CB GLU A 15 16.597 6.213 0.727 1.00 10.00 C ATOM 248 CG GLU A 15 15.634 7.146 -0.014 1.00 10.00 C ATOM 249 CD GLU A 15 15.309 8.369 0.837 1.00 10.00 C ATOM 250 OE1 GLU A 15 16.146 9.297 0.837 1.00 10.00 O ATOM 251 OE2 GLU A 15 14.243 8.344 1.488 1.00 10.00 O ATOM 0 H GLU A 15 14.801 4.498 0.664 1.00 10.00 H new ATOM 0 HA GLU A 15 16.903 5.066 -1.052 1.00 10.00 H new ATOM 0 HB2 GLU A 15 16.230 6.043 1.739 1.00 10.00 H new ATOM 0 HB3 GLU A 15 17.571 6.695 0.818 1.00 10.00 H new ATOM 0 HG2 GLU A 15 16.079 7.461 -0.958 1.00 10.00 H new ATOM 0 HG3 GLU A 15 14.716 6.611 -0.257 1.00 10.00 H new ATOM 258 N LYS A 16 17.931 3.601 1.759 1.00 10.00 N ATOM 259 CA LYS A 16 19.058 2.881 2.343 1.00 10.00 C ATOM 260 C LYS A 16 19.379 1.627 1.521 1.00 10.00 C ATOM 261 O LYS A 16 20.542 1.373 1.198 1.00 10.00 O ATOM 262 CB LYS A 16 18.774 2.559 3.818 1.00 10.00 C ATOM 263 CG LYS A 16 19.238 3.680 4.765 1.00 10.00 C ATOM 264 CD LYS A 16 18.633 5.052 4.440 1.00 10.00 C ATOM 265 CE LYS A 16 19.097 6.104 5.454 1.00 10.00 C ATOM 266 NZ LYS A 16 18.600 7.444 5.095 1.00 10.00 N ATOM 0 H LYS A 16 17.114 3.667 2.366 1.00 10.00 H new ATOM 0 HA LYS A 16 19.945 3.514 2.315 1.00 10.00 H new ATOM 0 HB2 LYS A 16 17.705 2.394 3.951 1.00 10.00 H new ATOM 0 HB3 LYS A 16 19.276 1.629 4.087 1.00 10.00 H new ATOM 0 HG2 LYS A 16 18.976 3.411 5.788 1.00 10.00 H new ATOM 0 HG3 LYS A 16 20.325 3.753 4.723 1.00 10.00 H new ATOM 0 HD2 LYS A 16 18.926 5.355 3.435 1.00 10.00 H new ATOM 0 HD3 LYS A 16 17.545 4.986 4.449 1.00 10.00 H new ATOM 0 HE2 LYS A 16 18.742 5.836 6.449 1.00 10.00 H new ATOM 0 HE3 LYS A 16 20.186 6.116 5.497 1.00 10.00 H new ATOM 0 HZ1 LYS A 16 19.134 8.165 5.621 1.00 10.00 H new ATOM 0 HZ2 LYS A 16 18.723 7.598 4.074 1.00 10.00 H new ATOM 0 HZ3 LYS A 16 17.591 7.516 5.337 1.00 10.00 H new ATOM 280 N GLU A 17 18.347 0.857 1.163 1.00 10.00 N ATOM 281 CA GLU A 17 18.490 -0.350 0.367 1.00 10.00 C ATOM 282 C GLU A 17 19.238 -0.032 -0.924 1.00 10.00 C ATOM 283 O GLU A 17 20.198 -0.721 -1.247 1.00 10.00 O ATOM 284 CB GLU A 17 17.114 -0.992 0.122 1.00 10.00 C ATOM 285 CG GLU A 17 17.197 -2.401 -0.495 1.00 10.00 C ATOM 286 CD GLU A 17 17.292 -2.394 -2.020 1.00 10.00 C ATOM 287 OE1 GLU A 17 16.266 -2.057 -2.649 1.00 10.00 O ATOM 288 OE2 GLU A 17 18.373 -2.745 -2.542 1.00 10.00 O ATOM 0 H GLU A 17 17.383 1.062 1.424 1.00 10.00 H new ATOM 0 HA GLU A 17 19.085 -1.086 0.908 1.00 10.00 H new ATOM 0 HB2 GLU A 17 16.574 -1.049 1.067 1.00 10.00 H new ATOM 0 HB3 GLU A 17 16.533 -0.348 -0.538 1.00 10.00 H new ATOM 0 HG2 GLU A 17 18.066 -2.917 -0.087 1.00 10.00 H new ATOM 0 HG3 GLU A 17 16.318 -2.972 -0.196 1.00 10.00 H new ATOM 295 N ARG A 18 18.833 1.015 -1.646 1.00 10.00 N ATOM 296 CA ARG A 18 19.499 1.389 -2.886 1.00 10.00 C ATOM 297 C ARG A 18 20.891 1.964 -2.631 1.00 10.00 C ATOM 298 O ARG A 18 21.818 1.686 -3.390 1.00 10.00 O ATOM 299 CB ARG A 18 18.617 2.334 -3.713 1.00 10.00 C ATOM 300 CG ARG A 18 19.181 2.616 -5.119 1.00 10.00 C ATOM 301 CD ARG A 18 19.424 1.356 -5.968 1.00 10.00 C ATOM 302 NE ARG A 18 18.212 0.524 -6.037 1.00 10.00 N ATOM 303 CZ ARG A 18 18.007 -0.637 -5.393 1.00 10.00 C ATOM 304 NH1 ARG A 18 19.019 -1.384 -4.933 1.00 10.00 N ATOM 305 NH2 ARG A 18 16.749 -1.030 -5.180 1.00 10.00 N ATOM 0 H ARG A 18 18.049 1.615 -1.390 1.00 10.00 H new ATOM 0 HA ARG A 18 19.648 0.484 -3.476 1.00 10.00 H new ATOM 0 HB2 ARG A 18 17.621 1.901 -3.808 1.00 10.00 H new ATOM 0 HB3 ARG A 18 18.505 3.277 -3.178 1.00 10.00 H new ATOM 0 HG2 ARG A 18 18.490 3.270 -5.650 1.00 10.00 H new ATOM 0 HG3 ARG A 18 20.121 3.159 -5.019 1.00 10.00 H new ATOM 0 HD2 ARG A 18 19.729 1.644 -6.974 1.00 10.00 H new ATOM 0 HD3 ARG A 18 20.243 0.777 -5.540 1.00 10.00 H new ATOM 0 HE ARG A 18 17.455 0.861 -6.631 1.00 10.00 H new ATOM 0 HH11 ARG A 18 19.982 -1.076 -5.067 1.00 10.00 H new ATOM 0 HH12 ARG A 18 18.827 -2.261 -4.448 1.00 10.00 H new ATOM 0 HH21 ARG A 18 15.973 -0.453 -5.504 1.00 10.00 H new ATOM 0 HH22 ARG A 18 16.564 -1.907 -4.694 1.00 10.00 H new ATOM 319 N ASN A 19 21.051 2.776 -1.583 1.00 10.00 N ATOM 320 CA ASN A 19 22.340 3.347 -1.215 1.00 10.00 C ATOM 321 C ASN A 19 23.386 2.248 -1.036 1.00 10.00 C ATOM 322 O ASN A 19 24.492 2.361 -1.556 1.00 10.00 O ATOM 323 CB ASN A 19 22.216 4.196 0.053 1.00 10.00 C ATOM 324 CG ASN A 19 23.577 4.700 0.522 1.00 10.00 C ATOM 325 OD1 ASN A 19 24.041 4.339 1.597 1.00 10.00 O ATOM 326 ND2 ASN A 19 24.231 5.542 -0.274 1.00 10.00 N ATOM 0 H ASN A 19 20.286 3.054 -0.968 1.00 10.00 H new ATOM 0 HA ASN A 19 22.669 3.998 -2.025 1.00 10.00 H new ATOM 0 HB2 ASN A 19 21.559 5.044 -0.138 1.00 10.00 H new ATOM 0 HB3 ASN A 19 21.753 3.606 0.844 1.00 10.00 H new ATOM 0 HD21 ASN A 19 25.143 5.904 0.005 1.00 10.00 H new ATOM 0 HD22 ASN A 19 23.821 5.826 -1.164 1.00 10.00 H new ATOM 333 N LYS A 20 23.032 1.182 -0.313 1.00 10.00 N ATOM 334 CA LYS A 20 23.903 0.023 -0.172 1.00 10.00 C ATOM 335 C LYS A 20 23.946 -0.766 -1.487 1.00 10.00 C ATOM 336 O LYS A 20 25.006 -0.983 -2.073 1.00 10.00 O ATOM 337 CB LYS A 20 23.410 -0.829 1.008 1.00 10.00 C ATOM 338 CG LYS A 20 24.188 -2.138 1.211 1.00 10.00 C ATOM 339 CD LYS A 20 25.693 -1.903 1.399 1.00 10.00 C ATOM 340 CE LYS A 20 26.395 -3.217 1.757 1.00 10.00 C ATOM 341 NZ LYS A 20 27.847 -3.021 1.918 1.00 10.00 N ATOM 0 H LYS A 20 22.144 1.102 0.183 1.00 10.00 H new ATOM 0 HA LYS A 20 24.925 0.336 0.041 1.00 10.00 H new ATOM 0 HB2 LYS A 20 23.474 -0.237 1.921 1.00 10.00 H new ATOM 0 HB3 LYS A 20 22.357 -1.066 0.855 1.00 10.00 H new ATOM 0 HG2 LYS A 20 23.793 -2.660 2.083 1.00 10.00 H new ATOM 0 HG3 LYS A 20 24.030 -2.788 0.351 1.00 10.00 H new ATOM 0 HD2 LYS A 20 26.121 -1.491 0.485 1.00 10.00 H new ATOM 0 HD3 LYS A 20 25.858 -1.168 2.187 1.00 10.00 H new ATOM 0 HE2 LYS A 20 25.975 -3.617 2.680 1.00 10.00 H new ATOM 0 HE3 LYS A 20 26.210 -3.955 0.977 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 28.295 -3.928 2.160 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 28.250 -2.662 1.029 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 28.022 -2.334 2.679 1.00 10.00 H new ATOM 355 N GLY A 21 22.782 -1.237 -1.928 1.00 10.00 N ATOM 356 CA GLY A 21 22.609 -2.122 -3.065 1.00 10.00 C ATOM 357 C GLY A 21 22.754 -1.374 -4.386 1.00 10.00 C ATOM 358 O GLY A 21 21.783 -1.229 -5.129 1.00 10.00 O ATOM 0 H GLY A 21 21.898 -0.998 -1.479 1.00 10.00 H new ATOM 0 HA2 GLY A 21 23.345 -2.924 -3.018 1.00 10.00 H new ATOM 0 HA3 GLY A 21 21.625 -2.589 -3.017 1.00 10.00 H new