USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=5 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 Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0.792 K(o=0.79,f=-0.07) USER MOD Single : A 13 MET CE :methyl 177:sc= 0 (180deg=-0.00965) USER MOD Single : A 14 GLN : amide:sc= -0.127 K(o=-0.13,f=-0.64) USER MOD Single : A 16 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.031) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ -137:sc= -0.169 (180deg=-1.15) USER MOD ----------------------------------------------------------------- ATOM 53 N ILE A 4 1.213 3.587 5.801 1.00 10.00 N ATOM 54 CA ILE A 4 1.204 2.329 6.546 1.00 10.00 C ATOM 55 C ILE A 4 2.171 2.322 7.722 1.00 10.00 C ATOM 56 O ILE A 4 1.786 2.071 8.861 1.00 10.00 O ATOM 57 CB ILE A 4 1.467 1.105 5.631 1.00 10.00 C ATOM 58 CG1 ILE A 4 1.988 1.396 4.210 1.00 10.00 C ATOM 59 CG2 ILE A 4 0.188 0.267 5.513 1.00 10.00 C ATOM 60 CD1 ILE A 4 3.335 2.121 4.123 1.00 10.00 C ATOM 0 HA ILE A 4 0.196 2.246 6.953 1.00 10.00 H new ATOM 0 HB ILE A 4 2.280 0.578 6.130 1.00 10.00 H new ATOM 0 HG12 ILE A 4 2.072 0.450 3.675 1.00 10.00 H new ATOM 0 HG13 ILE A 4 1.242 1.994 3.686 1.00 10.00 H new ATOM 0 HG21 ILE A 4 0.374 -0.593 4.870 1.00 10.00 H new ATOM 0 HG22 ILE A 4 -0.113 -0.078 6.502 1.00 10.00 H new ATOM 0 HG23 ILE A 4 -0.608 0.876 5.083 1.00 10.00 H new ATOM 0 HD11 ILE A 4 3.600 2.272 3.077 1.00 10.00 H new ATOM 0 HD12 ILE A 4 3.261 3.088 4.621 1.00 10.00 H new ATOM 0 HD13 ILE A 4 4.104 1.520 4.609 1.00 10.00 H new ATOM 72 N PHE A 5 3.433 2.597 7.413 1.00 10.00 N ATOM 73 CA PHE A 5 4.497 2.720 8.399 1.00 10.00 C ATOM 74 C PHE A 5 5.036 4.145 8.380 1.00 10.00 C ATOM 75 O PHE A 5 6.132 4.377 8.879 1.00 10.00 O ATOM 76 CB PHE A 5 5.623 1.726 8.073 1.00 10.00 C ATOM 77 CG PHE A 5 5.162 0.347 7.635 1.00 10.00 C ATOM 78 CD1 PHE A 5 4.212 -0.358 8.398 1.00 10.00 C ATOM 79 CD2 PHE A 5 5.629 -0.199 6.425 1.00 10.00 C ATOM 80 CE1 PHE A 5 3.715 -1.590 7.940 1.00 10.00 C ATOM 81 CE2 PHE A 5 5.132 -1.431 5.967 1.00 10.00 C ATOM 82 CZ PHE A 5 4.171 -2.125 6.723 1.00 10.00 C ATOM 0 H PHE A 5 3.749 2.743 6.454 1.00 10.00 H new ATOM 0 HA PHE A 5 4.106 2.496 9.391 1.00 10.00 H new ATOM 0 HB2 PHE A 5 6.244 2.151 7.285 1.00 10.00 H new ATOM 0 HB3 PHE A 5 6.256 1.617 8.954 1.00 10.00 H new ATOM 0 HD1 PHE A 5 3.865 0.048 9.336 1.00 10.00 H new ATOM 0 HD2 PHE A 5 6.372 0.330 5.847 1.00 10.00 H new ATOM 0 HE1 PHE A 5 2.982 -2.126 8.524 1.00 10.00 H new ATOM 0 HE2 PHE A 5 5.488 -1.844 5.035 1.00 10.00 H new ATOM 0 HZ PHE A 5 3.783 -3.069 6.369 1.00 10.00 H new ATOM 92 N THR A 6 4.282 5.082 7.792 1.00 10.00 N ATOM 93 CA THR A 6 4.754 6.418 7.454 1.00 10.00 C ATOM 94 C THR A 6 5.789 6.294 6.329 1.00 10.00 C ATOM 95 O THR A 6 6.893 5.797 6.538 1.00 10.00 O ATOM 96 CB THR A 6 5.278 7.188 8.679 1.00 10.00 C ATOM 97 OG1 THR A 6 4.318 7.116 9.712 1.00 10.00 O ATOM 98 CG2 THR A 6 5.501 8.666 8.348 1.00 10.00 C ATOM 0 H THR A 6 3.308 4.923 7.535 1.00 10.00 H new ATOM 0 HA THR A 6 3.918 7.020 7.098 1.00 10.00 H new ATOM 0 HB THR A 6 6.224 6.740 8.983 1.00 10.00 H new ATOM 0 HG1 THR A 6 4.645 7.603 10.497 1.00 10.00 H new ATOM 0 HG21 THR A 6 5.871 9.185 9.232 1.00 10.00 H new ATOM 0 HG22 THR A 6 6.232 8.753 7.544 1.00 10.00 H new ATOM 0 HG23 THR A 6 4.559 9.114 8.032 1.00 10.00 H new ATOM 106 N TYR A 7 5.412 6.727 5.121 1.00 10.00 N ATOM 107 CA TYR A 7 6.186 6.580 3.885 1.00 10.00 C ATOM 108 C TYR A 7 7.690 6.805 4.062 1.00 10.00 C ATOM 109 O TYR A 7 8.493 6.088 3.463 1.00 10.00 O ATOM 110 CB TYR A 7 5.644 7.537 2.818 1.00 10.00 C ATOM 111 CG TYR A 7 4.169 7.376 2.513 1.00 10.00 C ATOM 112 CD1 TYR A 7 3.711 6.228 1.842 1.00 10.00 C ATOM 113 CD2 TYR A 7 3.259 8.390 2.867 1.00 10.00 C ATOM 114 CE1 TYR A 7 2.354 6.111 1.497 1.00 10.00 C ATOM 115 CE2 TYR A 7 1.904 8.271 2.519 1.00 10.00 C ATOM 116 CZ TYR A 7 1.458 7.143 1.813 1.00 10.00 C ATOM 117 OH TYR A 7 0.153 7.042 1.440 1.00 10.00 O ATOM 0 H TYR A 7 4.525 7.208 4.973 1.00 10.00 H new ATOM 0 HA TYR A 7 6.066 5.543 3.573 1.00 10.00 H new ATOM 0 HB2 TYR A 7 5.824 8.562 3.143 1.00 10.00 H new ATOM 0 HB3 TYR A 7 6.209 7.391 1.898 1.00 10.00 H new ATOM 0 HD1 TYR A 7 4.402 5.437 1.592 1.00 10.00 H new ATOM 0 HD2 TYR A 7 3.603 9.260 3.407 1.00 10.00 H new ATOM 0 HE1 TYR A 7 2.001 5.226 0.988 1.00 10.00 H new ATOM 0 HE2 TYR A 7 1.205 9.047 2.794 1.00 10.00 H new ATOM 0 HH TYR A 7 -0.334 7.839 1.736 1.00 10.00 H new ATOM 127 N GLY A 8 8.055 7.801 4.873 1.00 10.00 N ATOM 128 CA GLY A 8 9.423 8.110 5.273 1.00 10.00 C ATOM 129 C GLY A 8 10.260 6.862 5.558 1.00 10.00 C ATOM 130 O GLY A 8 11.395 6.766 5.098 1.00 10.00 O ATOM 0 H GLY A 8 7.374 8.439 5.284 1.00 10.00 H new ATOM 0 HA2 GLY A 8 9.903 8.691 4.485 1.00 10.00 H new ATOM 0 HA3 GLY A 8 9.402 8.738 6.164 1.00 10.00 H new ATOM 134 N GLU A 9 9.703 5.891 6.290 1.00 10.00 N ATOM 135 CA GLU A 9 10.406 4.656 6.602 1.00 10.00 C ATOM 136 C GLU A 9 10.780 3.919 5.317 1.00 10.00 C ATOM 137 O GLU A 9 11.932 3.529 5.132 1.00 10.00 O ATOM 138 CB GLU A 9 9.547 3.773 7.519 1.00 10.00 C ATOM 139 CG GLU A 9 9.192 4.461 8.846 1.00 10.00 C ATOM 140 CD GLU A 9 10.427 4.883 9.629 1.00 10.00 C ATOM 141 OE1 GLU A 9 11.106 3.976 10.155 1.00 10.00 O ATOM 142 OE2 GLU A 9 10.699 6.105 9.654 1.00 10.00 O ATOM 0 H GLU A 9 8.761 5.944 6.677 1.00 10.00 H new ATOM 0 HA GLU A 9 11.328 4.897 7.132 1.00 10.00 H new ATOM 0 HB2 GLU A 9 8.628 3.502 6.998 1.00 10.00 H new ATOM 0 HB3 GLU A 9 10.081 2.846 7.727 1.00 10.00 H new ATOM 0 HG2 GLU A 9 8.576 5.337 8.644 1.00 10.00 H new ATOM 0 HG3 GLU A 9 8.593 3.783 9.455 1.00 10.00 H new ATOM 149 N LEU A 10 9.810 3.751 4.414 1.00 10.00 N ATOM 150 CA LEU A 10 10.050 3.104 3.135 1.00 10.00 C ATOM 151 C LEU A 10 11.062 3.906 2.316 1.00 10.00 C ATOM 152 O LEU A 10 11.910 3.317 1.650 1.00 10.00 O ATOM 153 CB LEU A 10 8.741 2.898 2.360 1.00 10.00 C ATOM 154 CG LEU A 10 7.723 1.991 3.074 1.00 10.00 C ATOM 155 CD1 LEU A 10 6.474 1.873 2.197 1.00 10.00 C ATOM 156 CD2 LEU A 10 8.282 0.586 3.334 1.00 10.00 C ATOM 0 H LEU A 10 8.847 4.059 4.553 1.00 10.00 H new ATOM 0 HA LEU A 10 10.471 2.117 3.325 1.00 10.00 H new ATOM 0 HB2 LEU A 10 8.282 3.870 2.180 1.00 10.00 H new ATOM 0 HB3 LEU A 10 8.972 2.469 1.385 1.00 10.00 H new ATOM 0 HG LEU A 10 7.490 2.440 4.039 1.00 10.00 H new ATOM 0 HD11 LEU A 10 5.742 1.233 2.690 1.00 10.00 H new ATOM 0 HD12 LEU A 10 6.044 2.862 2.041 1.00 10.00 H new ATOM 0 HD13 LEU A 10 6.745 1.440 1.234 1.00 10.00 H new ATOM 0 HD21 LEU A 10 7.528 -0.018 3.839 1.00 10.00 H new ATOM 0 HD22 LEU A 10 8.546 0.118 2.386 1.00 10.00 H new ATOM 0 HD23 LEU A 10 9.170 0.658 3.962 1.00 10.00 H new ATOM 168 N GLN A 11 11.002 5.242 2.374 1.00 10.00 N ATOM 169 CA GLN A 11 11.979 6.063 1.669 1.00 10.00 C ATOM 170 C GLN A 11 13.377 5.759 2.208 1.00 10.00 C ATOM 171 O GLN A 11 14.284 5.452 1.440 1.00 10.00 O ATOM 172 CB GLN A 11 11.668 7.567 1.754 1.00 10.00 C ATOM 173 CG GLN A 11 10.239 7.982 1.373 1.00 10.00 C ATOM 174 CD GLN A 11 9.623 7.140 0.260 1.00 10.00 C ATOM 175 OE1 GLN A 11 9.924 7.330 -0.912 1.00 10.00 O ATOM 176 NE2 GLN A 11 8.746 6.205 0.617 1.00 10.00 N ATOM 0 H GLN A 11 10.298 5.765 2.894 1.00 10.00 H new ATOM 0 HA GLN A 11 11.929 5.807 0.611 1.00 10.00 H new ATOM 0 HB2 GLN A 11 11.862 7.901 2.773 1.00 10.00 H new ATOM 0 HB3 GLN A 11 12.365 8.099 1.106 1.00 10.00 H new ATOM 0 HG2 GLN A 11 9.605 7.916 2.257 1.00 10.00 H new ATOM 0 HG3 GLN A 11 10.246 9.027 1.062 1.00 10.00 H new ATOM 0 HE21 GLN A 11 8.516 6.071 1.602 1.00 10.00 H new ATOM 0 HE22 GLN A 11 8.304 5.622 -0.094 1.00 10.00 H new ATOM 185 N ARG A 12 13.546 5.798 3.532 1.00 10.00 N ATOM 186 CA ARG A 12 14.823 5.496 4.160 1.00 10.00 C ATOM 187 C ARG A 12 15.305 4.101 3.753 1.00 10.00 C ATOM 188 O ARG A 12 16.460 3.934 3.369 1.00 10.00 O ATOM 189 CB ARG A 12 14.717 5.648 5.683 1.00 10.00 C ATOM 190 CG ARG A 12 16.113 5.632 6.320 1.00 10.00 C ATOM 191 CD ARG A 12 16.069 5.755 7.848 1.00 10.00 C ATOM 192 NE ARG A 12 15.457 7.022 8.279 1.00 10.00 N ATOM 193 CZ ARG A 12 14.194 7.187 8.704 1.00 10.00 C ATOM 194 NH1 ARG A 12 13.331 6.168 8.706 1.00 10.00 N ATOM 195 NH2 ARG A 12 13.793 8.389 9.127 1.00 10.00 N ATOM 0 H ARG A 12 12.804 6.038 4.190 1.00 10.00 H new ATOM 0 HA ARG A 12 15.569 6.210 3.811 1.00 10.00 H new ATOM 0 HB2 ARG A 12 14.209 6.581 5.927 1.00 10.00 H new ATOM 0 HB3 ARG A 12 14.113 4.839 6.095 1.00 10.00 H new ATOM 0 HG2 ARG A 12 16.621 4.706 6.049 1.00 10.00 H new ATOM 0 HG3 ARG A 12 16.704 6.451 5.911 1.00 10.00 H new ATOM 0 HD2 ARG A 12 15.505 4.920 8.263 1.00 10.00 H new ATOM 0 HD3 ARG A 12 17.081 5.686 8.247 1.00 10.00 H new ATOM 0 HE ARG A 12 16.048 7.853 8.252 1.00 10.00 H new ATOM 0 HH11 ARG A 12 13.628 5.248 8.382 1.00 10.00 H new ATOM 0 HH12 ARG A 12 12.375 6.310 9.032 1.00 10.00 H new ATOM 0 HH21 ARG A 12 14.445 9.174 9.126 1.00 10.00 H new ATOM 0 HH22 ARG A 12 12.835 8.522 9.451 1.00 10.00 H new ATOM 209 N MET A 13 14.427 3.096 3.821 1.00 10.00 N ATOM 210 CA MET A 13 14.754 1.740 3.399 1.00 10.00 C ATOM 211 C MET A 13 15.232 1.723 1.943 1.00 10.00 C ATOM 212 O MET A 13 16.262 1.124 1.642 1.00 10.00 O ATOM 213 CB MET A 13 13.545 0.820 3.605 1.00 10.00 C ATOM 214 CG MET A 13 13.270 0.578 5.096 1.00 10.00 C ATOM 215 SD MET A 13 11.626 -0.073 5.494 1.00 10.00 S ATOM 216 CE MET A 13 11.640 -1.617 4.558 1.00 10.00 C ATOM 0 H MET A 13 13.474 3.203 4.169 1.00 10.00 H new ATOM 0 HA MET A 13 15.573 1.367 4.014 1.00 10.00 H new ATOM 0 HB2 MET A 13 12.665 1.264 3.139 1.00 10.00 H new ATOM 0 HB3 MET A 13 13.723 -0.133 3.107 1.00 10.00 H new ATOM 0 HG2 MET A 13 14.018 -0.117 5.477 1.00 10.00 H new ATOM 0 HG3 MET A 13 13.408 1.518 5.630 1.00 10.00 H new ATOM 0 HE1 MET A 13 10.714 -2.163 4.742 1.00 10.00 H new ATOM 0 HE2 MET A 13 11.726 -1.397 3.494 1.00 10.00 H new ATOM 0 HE3 MET A 13 12.488 -2.225 4.872 1.00 10.00 H new ATOM 226 N GLN A 14 14.508 2.389 1.041 1.00 10.00 N ATOM 227 CA GLN A 14 14.891 2.495 -0.362 1.00 10.00 C ATOM 228 C GLN A 14 16.283 3.125 -0.487 1.00 10.00 C ATOM 229 O GLN A 14 17.149 2.591 -1.176 1.00 10.00 O ATOM 230 CB GLN A 14 13.821 3.295 -1.125 1.00 10.00 C ATOM 231 CG GLN A 14 14.064 3.353 -2.640 1.00 10.00 C ATOM 232 CD GLN A 14 14.061 1.979 -3.303 1.00 10.00 C ATOM 233 OE1 GLN A 14 14.986 1.632 -4.027 1.00 10.00 O ATOM 234 NE2 GLN A 14 13.021 1.184 -3.068 1.00 10.00 N ATOM 0 H GLN A 14 13.638 2.870 1.267 1.00 10.00 H new ATOM 0 HA GLN A 14 14.949 1.502 -0.807 1.00 10.00 H new ATOM 0 HB2 GLN A 14 12.844 2.849 -0.939 1.00 10.00 H new ATOM 0 HB3 GLN A 14 13.789 4.311 -0.731 1.00 10.00 H new ATOM 0 HG2 GLN A 14 13.295 3.973 -3.101 1.00 10.00 H new ATOM 0 HG3 GLN A 14 15.021 3.838 -2.829 1.00 10.00 H new ATOM 0 HE21 GLN A 14 12.265 1.500 -2.461 1.00 10.00 H new ATOM 0 HE22 GLN A 14 12.980 0.259 -3.495 1.00 10.00 H new ATOM 243 N GLU A 15 16.504 4.254 0.188 1.00 10.00 N ATOM 244 CA GLU A 15 17.784 4.948 0.191 1.00 10.00 C ATOM 245 C GLU A 15 18.900 4.007 0.651 1.00 10.00 C ATOM 246 O GLU A 15 19.933 3.910 -0.007 1.00 10.00 O ATOM 247 CB GLU A 15 17.699 6.195 1.079 1.00 10.00 C ATOM 248 CG GLU A 15 16.779 7.266 0.475 1.00 10.00 C ATOM 249 CD GLU A 15 16.378 8.305 1.518 1.00 10.00 C ATOM 250 OE1 GLU A 15 17.305 8.910 2.098 1.00 10.00 O ATOM 251 OE2 GLU A 15 15.156 8.470 1.726 1.00 10.00 O ATOM 0 H GLU A 15 15.789 4.714 0.752 1.00 10.00 H new ATOM 0 HA GLU A 15 18.021 5.269 -0.823 1.00 10.00 H new ATOM 0 HB2 GLU A 15 17.330 5.914 2.065 1.00 10.00 H new ATOM 0 HB3 GLU A 15 18.697 6.610 1.218 1.00 10.00 H new ATOM 0 HG2 GLU A 15 17.286 7.758 -0.355 1.00 10.00 H new ATOM 0 HG3 GLU A 15 15.885 6.793 0.067 1.00 10.00 H new ATOM 258 N LYS A 16 18.697 3.300 1.766 1.00 10.00 N ATOM 259 CA LYS A 16 19.661 2.332 2.272 1.00 10.00 C ATOM 260 C LYS A 16 19.923 1.240 1.231 1.00 10.00 C ATOM 261 O LYS A 16 21.077 0.937 0.931 1.00 10.00 O ATOM 262 CB LYS A 16 19.170 1.735 3.596 1.00 10.00 C ATOM 263 CG LYS A 16 19.230 2.771 4.729 1.00 10.00 C ATOM 264 CD LYS A 16 18.503 2.286 5.992 1.00 10.00 C ATOM 265 CE LYS A 16 19.042 0.963 6.549 1.00 10.00 C ATOM 266 NZ LYS A 16 20.485 1.033 6.843 1.00 10.00 N ATOM 0 H LYS A 16 17.858 3.386 2.340 1.00 10.00 H new ATOM 0 HA LYS A 16 20.605 2.842 2.462 1.00 10.00 H new ATOM 0 HB2 LYS A 16 18.147 1.378 3.480 1.00 10.00 H new ATOM 0 HB3 LYS A 16 19.781 0.871 3.857 1.00 10.00 H new ATOM 0 HG2 LYS A 16 20.271 2.985 4.970 1.00 10.00 H new ATOM 0 HG3 LYS A 16 18.783 3.705 4.390 1.00 10.00 H new ATOM 0 HD2 LYS A 16 18.583 3.053 6.763 1.00 10.00 H new ATOM 0 HD3 LYS A 16 17.443 2.169 5.767 1.00 10.00 H new ATOM 0 HE2 LYS A 16 18.499 0.705 7.458 1.00 10.00 H new ATOM 0 HE3 LYS A 16 18.857 0.165 5.830 1.00 10.00 H new ATOM 0 HZ1 LYS A 16 20.787 0.155 7.311 1.00 10.00 H new ATOM 0 HZ2 LYS A 16 21.015 1.153 5.956 1.00 10.00 H new ATOM 0 HZ3 LYS A 16 20.673 1.841 7.470 1.00 10.00 H new ATOM 280 N GLU A 17 18.860 0.653 0.674 1.00 10.00 N ATOM 281 CA GLU A 17 18.963 -0.368 -0.357 1.00 10.00 C ATOM 282 C GLU A 17 19.843 0.137 -1.500 1.00 10.00 C ATOM 283 O GLU A 17 20.787 -0.543 -1.894 1.00 10.00 O ATOM 284 CB GLU A 17 17.559 -0.789 -0.824 1.00 10.00 C ATOM 285 CG GLU A 17 17.563 -2.003 -1.770 1.00 10.00 C ATOM 286 CD GLU A 17 17.968 -1.662 -3.205 1.00 10.00 C ATOM 287 OE1 GLU A 17 17.312 -0.771 -3.784 1.00 10.00 O ATOM 288 OE2 GLU A 17 18.914 -2.304 -3.709 1.00 10.00 O ATOM 0 H GLU A 17 17.899 0.879 0.932 1.00 10.00 H new ATOM 0 HA GLU A 17 19.442 -1.260 0.046 1.00 10.00 H new ATOM 0 HB2 GLU A 17 16.949 -1.021 0.049 1.00 10.00 H new ATOM 0 HB3 GLU A 17 17.085 0.053 -1.329 1.00 10.00 H new ATOM 0 HG2 GLU A 17 18.247 -2.756 -1.378 1.00 10.00 H new ATOM 0 HG3 GLU A 17 16.569 -2.449 -1.779 1.00 10.00 H new ATOM 295 N ARG A 18 19.549 1.330 -2.020 1.00 10.00 N ATOM 296 CA ARG A 18 20.304 1.886 -3.132 1.00 10.00 C ATOM 297 C ARG A 18 21.745 2.206 -2.738 1.00 10.00 C ATOM 298 O ARG A 18 22.664 1.947 -3.509 1.00 10.00 O ATOM 299 CB ARG A 18 19.583 3.098 -3.738 1.00 10.00 C ATOM 300 CG ARG A 18 18.217 2.768 -4.368 1.00 10.00 C ATOM 301 CD ARG A 18 18.288 2.152 -5.777 1.00 10.00 C ATOM 302 NE ARG A 18 18.726 0.748 -5.749 1.00 10.00 N ATOM 303 CZ ARG A 18 19.925 0.269 -6.118 1.00 10.00 C ATOM 304 NH1 ARG A 18 20.853 1.039 -6.695 1.00 10.00 N ATOM 305 NH2 ARG A 18 20.250 -0.993 -5.829 1.00 10.00 N ATOM 0 H ARG A 18 18.792 1.926 -1.685 1.00 10.00 H new ATOM 0 HA ARG A 18 20.360 1.123 -3.908 1.00 10.00 H new ATOM 0 HB2 ARG A 18 19.440 3.848 -2.960 1.00 10.00 H new ATOM 0 HB3 ARG A 18 20.223 3.545 -4.499 1.00 10.00 H new ATOM 0 HG2 ARG A 18 17.687 2.078 -3.711 1.00 10.00 H new ATOM 0 HG3 ARG A 18 17.624 3.682 -4.416 1.00 10.00 H new ATOM 0 HD2 ARG A 18 17.308 2.215 -6.249 1.00 10.00 H new ATOM 0 HD3 ARG A 18 18.976 2.733 -6.391 1.00 10.00 H new ATOM 0 HE ARG A 18 18.046 0.065 -5.413 1.00 10.00 H new ATOM 0 HH11 ARG A 18 20.661 2.026 -6.868 1.00 10.00 H new ATOM 0 HH12 ARG A 18 21.753 0.640 -6.962 1.00 10.00 H new ATOM 0 HH21 ARG A 18 19.589 -1.588 -5.330 1.00 10.00 H new ATOM 0 HH22 ARG A 18 21.159 -1.362 -6.107 1.00 10.00 H new ATOM 319 N ASN A 19 21.955 2.753 -1.539 1.00 10.00 N ATOM 320 CA ASN A 19 23.290 3.012 -1.017 1.00 10.00 C ATOM 321 C ASN A 19 24.113 1.723 -0.975 1.00 10.00 C ATOM 322 O ASN A 19 25.280 1.725 -1.357 1.00 10.00 O ATOM 323 CB ASN A 19 23.200 3.649 0.372 1.00 10.00 C ATOM 324 CG ASN A 19 24.575 3.776 1.019 1.00 10.00 C ATOM 325 OD1 ASN A 19 24.858 3.125 2.019 1.00 10.00 O ATOM 326 ND2 ASN A 19 25.443 4.615 0.461 1.00 10.00 N ATOM 0 H ASN A 19 21.203 3.027 -0.907 1.00 10.00 H new ATOM 0 HA ASN A 19 23.796 3.711 -1.684 1.00 10.00 H new ATOM 0 HB2 ASN A 19 22.742 4.635 0.292 1.00 10.00 H new ATOM 0 HB3 ASN A 19 22.552 3.047 1.008 1.00 10.00 H new ATOM 0 HD21 ASN A 19 26.373 4.730 0.865 1.00 10.00 H new ATOM 0 HD22 ASN A 19 25.179 5.143 -0.371 1.00 10.00 H new ATOM 333 N LYS A 20 23.511 0.626 -0.509 1.00 10.00 N ATOM 334 CA LYS A 20 24.160 -0.676 -0.501 1.00 10.00 C ATOM 335 C LYS A 20 24.402 -1.145 -1.939 1.00 10.00 C ATOM 336 O LYS A 20 25.545 -1.286 -2.373 1.00 10.00 O ATOM 337 CB LYS A 20 23.305 -1.677 0.287 1.00 10.00 C ATOM 338 CG LYS A 20 23.289 -1.344 1.785 1.00 10.00 C ATOM 339 CD LYS A 20 22.142 -2.028 2.546 1.00 10.00 C ATOM 340 CE LYS A 20 22.175 -3.562 2.489 1.00 10.00 C ATOM 341 NZ LYS A 20 21.569 -4.093 1.253 1.00 10.00 N ATOM 0 H LYS A 20 22.564 0.621 -0.129 1.00 10.00 H new ATOM 0 HA LYS A 20 25.129 -0.603 -0.007 1.00 10.00 H new ATOM 0 HB2 LYS A 20 22.286 -1.670 -0.099 1.00 10.00 H new ATOM 0 HB3 LYS A 20 23.695 -2.684 0.141 1.00 10.00 H new ATOM 0 HG2 LYS A 20 24.239 -1.644 2.227 1.00 10.00 H new ATOM 0 HG3 LYS A 20 23.206 -0.264 1.910 1.00 10.00 H new ATOM 0 HD2 LYS A 20 22.175 -1.714 3.589 1.00 10.00 H new ATOM 0 HD3 LYS A 20 21.193 -1.681 2.138 1.00 10.00 H new ATOM 0 HE2 LYS A 20 23.208 -3.903 2.559 1.00 10.00 H new ATOM 0 HE3 LYS A 20 21.646 -3.966 3.352 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 20.969 -4.910 1.484 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 20.990 -3.354 0.805 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 22.320 -4.389 0.598 1.00 10.00 H new ATOM 355 N GLY A 21 23.331 -1.386 -2.698 1.00 10.00 N ATOM 356 CA GLY A 21 23.406 -1.877 -4.066 1.00 10.00 C ATOM 357 C GLY A 21 23.712 -0.745 -5.045 1.00 10.00 C ATOM 358 O GLY A 21 22.993 -0.565 -6.031 1.00 10.00 O ATOM 0 H GLY A 21 22.376 -1.242 -2.370 1.00 10.00 H new ATOM 0 HA2 GLY A 21 24.179 -2.642 -4.138 1.00 10.00 H new ATOM 0 HA3 GLY A 21 22.462 -2.350 -4.337 1.00 10.00 H new