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 19 ASN : amide:sc= 0.404 K(o=0.82,f=-3.8) USER MOD Set 1.2: A 20 LYS NZ :NH3+ 170:sc= 0.42 (180deg=-0.222) USER MOD Set 2.1: A 7 TYR OH : rot 180:sc= 0.939 USER MOD Set 2.2: A 11 GLN : amide:sc= 1.66 K(o=1.3,f=-3) USER MOD Set 2.3: A 14 GLN : amide:sc= -1.3 K(o=1.3,f=-2.5!) USER MOD Single : A 6 THR OG1 : rot 99:sc= 1.27 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N ILE A 4 1.144 2.819 5.661 1.00 10.00 N ATOM 54 CA ILE A 4 1.544 1.476 6.097 1.00 10.00 C ATOM 55 C ILE A 4 2.749 1.504 7.040 1.00 10.00 C ATOM 56 O ILE A 4 2.699 0.976 8.148 1.00 10.00 O ATOM 57 CB ILE A 4 1.773 0.515 4.906 1.00 10.00 C ATOM 58 CG1 ILE A 4 2.116 1.153 3.545 1.00 10.00 C ATOM 59 CG2 ILE A 4 0.510 -0.335 4.712 1.00 10.00 C ATOM 60 CD1 ILE A 4 3.403 1.976 3.464 1.00 10.00 C ATOM 0 HA ILE A 4 0.704 1.080 6.668 1.00 10.00 H new ATOM 0 HB ILE A 4 2.658 -0.054 5.189 1.00 10.00 H new ATOM 0 HG12 ILE A 4 2.177 0.356 2.804 1.00 10.00 H new ATOM 0 HG13 ILE A 4 1.285 1.796 3.254 1.00 10.00 H new ATOM 0 HG21 ILE A 4 0.656 -1.018 3.875 1.00 10.00 H new ATOM 0 HG22 ILE A 4 0.314 -0.908 5.618 1.00 10.00 H new ATOM 0 HG23 ILE A 4 -0.339 0.317 4.504 1.00 10.00 H new ATOM 0 HD11 ILE A 4 3.522 2.366 2.453 1.00 10.00 H new ATOM 0 HD12 ILE A 4 3.349 2.806 4.169 1.00 10.00 H new ATOM 0 HD13 ILE A 4 4.255 1.344 3.712 1.00 10.00 H new ATOM 72 N PHE A 5 3.813 2.159 6.586 1.00 10.00 N ATOM 73 CA PHE A 5 4.976 2.517 7.380 1.00 10.00 C ATOM 74 C PHE A 5 5.154 4.027 7.203 1.00 10.00 C ATOM 75 O PHE A 5 6.247 4.532 6.949 1.00 10.00 O ATOM 76 CB PHE A 5 6.187 1.685 6.937 1.00 10.00 C ATOM 77 CG PHE A 5 5.895 0.207 6.740 1.00 10.00 C ATOM 78 CD1 PHE A 5 5.453 -0.569 7.827 1.00 10.00 C ATOM 79 CD2 PHE A 5 5.982 -0.376 5.461 1.00 10.00 C ATOM 80 CE1 PHE A 5 5.101 -1.917 7.637 1.00 10.00 C ATOM 81 CE2 PHE A 5 5.634 -1.724 5.272 1.00 10.00 C ATOM 82 CZ PHE A 5 5.192 -2.494 6.360 1.00 10.00 C ATOM 0 H PHE A 5 3.888 2.466 5.616 1.00 10.00 H new ATOM 0 HA PHE A 5 4.859 2.296 8.441 1.00 10.00 H new ATOM 0 HB2 PHE A 5 6.572 2.095 6.003 1.00 10.00 H new ATOM 0 HB3 PHE A 5 6.977 1.791 7.681 1.00 10.00 H new ATOM 0 HD1 PHE A 5 5.384 -0.128 8.810 1.00 10.00 H new ATOM 0 HD2 PHE A 5 6.318 0.216 4.622 1.00 10.00 H new ATOM 0 HE1 PHE A 5 4.760 -2.509 8.474 1.00 10.00 H new ATOM 0 HE2 PHE A 5 5.706 -2.168 4.290 1.00 10.00 H new ATOM 0 HZ PHE A 5 4.922 -3.530 6.215 1.00 10.00 H new ATOM 92 N THR A 6 4.023 4.739 7.248 1.00 10.00 N ATOM 93 CA THR A 6 3.943 6.196 7.175 1.00 10.00 C ATOM 94 C THR A 6 4.577 6.772 5.895 1.00 10.00 C ATOM 95 O THR A 6 4.919 7.950 5.855 1.00 10.00 O ATOM 96 CB THR A 6 4.543 6.816 8.453 1.00 10.00 C ATOM 97 OG1 THR A 6 4.321 5.979 9.573 1.00 10.00 O ATOM 98 CG2 THR A 6 3.885 8.161 8.767 1.00 10.00 C ATOM 0 H THR A 6 3.108 4.298 7.339 1.00 10.00 H new ATOM 0 HA THR A 6 2.889 6.468 7.116 1.00 10.00 H new ATOM 0 HB THR A 6 5.610 6.941 8.270 1.00 10.00 H new ATOM 0 HG1 THR A 6 5.127 5.450 9.751 1.00 10.00 H new ATOM 0 HG21 THR A 6 4.325 8.579 9.673 1.00 10.00 H new ATOM 0 HG22 THR A 6 4.046 8.847 7.936 1.00 10.00 H new ATOM 0 HG23 THR A 6 2.815 8.016 8.917 1.00 10.00 H new ATOM 106 N TYR A 7 4.744 5.940 4.861 1.00 10.00 N ATOM 107 CA TYR A 7 5.495 6.172 3.628 1.00 10.00 C ATOM 108 C TYR A 7 6.987 6.385 3.896 1.00 10.00 C ATOM 109 O TYR A 7 7.824 5.643 3.391 1.00 10.00 O ATOM 110 CB TYR A 7 4.882 7.292 2.775 1.00 10.00 C ATOM 111 CG TYR A 7 5.741 7.707 1.596 1.00 10.00 C ATOM 112 CD1 TYR A 7 6.051 6.775 0.587 1.00 10.00 C ATOM 113 CD2 TYR A 7 6.335 8.984 1.573 1.00 10.00 C ATOM 114 CE1 TYR A 7 6.957 7.116 -0.432 1.00 10.00 C ATOM 115 CE2 TYR A 7 7.234 9.326 0.548 1.00 10.00 C ATOM 116 CZ TYR A 7 7.546 8.390 -0.451 1.00 10.00 C ATOM 117 OH TYR A 7 8.460 8.696 -1.416 1.00 10.00 O ATOM 0 H TYR A 7 4.322 5.012 4.868 1.00 10.00 H new ATOM 0 HA TYR A 7 5.416 5.261 3.034 1.00 10.00 H new ATOM 0 HB2 TYR A 7 3.910 6.964 2.406 1.00 10.00 H new ATOM 0 HB3 TYR A 7 4.706 8.162 3.408 1.00 10.00 H new ATOM 0 HD1 TYR A 7 5.592 5.797 0.596 1.00 10.00 H new ATOM 0 HD2 TYR A 7 6.099 9.702 2.345 1.00 10.00 H new ATOM 0 HE1 TYR A 7 7.200 6.397 -1.201 1.00 10.00 H new ATOM 0 HE2 TYR A 7 7.684 10.308 0.529 1.00 10.00 H new ATOM 0 HH TYR A 7 8.773 9.616 -1.291 1.00 10.00 H new ATOM 127 N GLY A 8 7.312 7.404 4.685 1.00 10.00 N ATOM 128 CA GLY A 8 8.666 7.846 4.979 1.00 10.00 C ATOM 129 C GLY A 8 9.590 6.688 5.352 1.00 10.00 C ATOM 130 O GLY A 8 10.695 6.584 4.826 1.00 10.00 O ATOM 0 H GLY A 8 6.605 7.968 5.157 1.00 10.00 H new ATOM 0 HA2 GLY A 8 9.072 8.366 4.111 1.00 10.00 H new ATOM 0 HA3 GLY A 8 8.641 8.565 5.798 1.00 10.00 H new ATOM 134 N GLU A 9 9.140 5.804 6.247 1.00 10.00 N ATOM 135 CA GLU A 9 9.950 4.680 6.697 1.00 10.00 C ATOM 136 C GLU A 9 10.238 3.746 5.517 1.00 10.00 C ATOM 137 O GLU A 9 11.364 3.287 5.339 1.00 10.00 O ATOM 138 CB GLU A 9 9.230 3.916 7.813 1.00 10.00 C ATOM 139 CG GLU A 9 8.765 4.795 8.987 1.00 10.00 C ATOM 140 CD GLU A 9 7.775 4.039 9.870 1.00 10.00 C ATOM 141 OE1 GLU A 9 8.198 3.016 10.448 1.00 10.00 O ATOM 142 OE2 GLU A 9 6.606 4.482 9.929 1.00 10.00 O ATOM 0 H GLU A 9 8.214 5.850 6.673 1.00 10.00 H new ATOM 0 HA GLU A 9 10.893 5.059 7.092 1.00 10.00 H new ATOM 0 HB2 GLU A 9 8.363 3.409 7.389 1.00 10.00 H new ATOM 0 HB3 GLU A 9 9.896 3.143 8.196 1.00 10.00 H new ATOM 0 HG2 GLU A 9 9.626 5.104 9.580 1.00 10.00 H new ATOM 0 HG3 GLU A 9 8.299 5.703 8.605 1.00 10.00 H new ATOM 149 N LEU A 10 9.210 3.472 4.708 1.00 10.00 N ATOM 150 CA LEU A 10 9.331 2.611 3.541 1.00 10.00 C ATOM 151 C LEU A 10 10.330 3.232 2.569 1.00 10.00 C ATOM 152 O LEU A 10 11.259 2.564 2.126 1.00 10.00 O ATOM 153 CB LEU A 10 7.944 2.388 2.910 1.00 10.00 C ATOM 154 CG LEU A 10 7.856 1.337 1.786 1.00 10.00 C ATOM 155 CD1 LEU A 10 8.334 1.866 0.428 1.00 10.00 C ATOM 156 CD2 LEU A 10 8.577 0.028 2.129 1.00 10.00 C ATOM 0 H LEU A 10 8.271 3.845 4.849 1.00 10.00 H new ATOM 0 HA LEU A 10 9.710 1.628 3.823 1.00 10.00 H new ATOM 0 HB2 LEU A 10 7.253 2.099 3.701 1.00 10.00 H new ATOM 0 HB3 LEU A 10 7.593 3.341 2.513 1.00 10.00 H new ATOM 0 HG LEU A 10 6.792 1.117 1.700 1.00 10.00 H new ATOM 0 HD11 LEU A 10 8.247 1.078 -0.320 1.00 10.00 H new ATOM 0 HD12 LEU A 10 7.720 2.717 0.132 1.00 10.00 H new ATOM 0 HD13 LEU A 10 9.375 2.179 0.506 1.00 10.00 H new ATOM 0 HD21 LEU A 10 8.478 -0.670 1.298 1.00 10.00 H new ATOM 0 HD22 LEU A 10 9.633 0.231 2.309 1.00 10.00 H new ATOM 0 HD23 LEU A 10 8.133 -0.408 3.024 1.00 10.00 H new ATOM 168 N GLN A 11 10.165 4.519 2.253 1.00 10.00 N ATOM 169 CA GLN A 11 11.078 5.205 1.353 1.00 10.00 C ATOM 170 C GLN A 11 12.502 5.204 1.919 1.00 10.00 C ATOM 171 O GLN A 11 13.456 5.012 1.175 1.00 10.00 O ATOM 172 CB GLN A 11 10.572 6.623 1.048 1.00 10.00 C ATOM 173 CG GLN A 11 11.412 7.315 -0.039 1.00 10.00 C ATOM 174 CD GLN A 11 11.396 6.552 -1.364 1.00 10.00 C ATOM 175 OE1 GLN A 11 12.322 5.810 -1.678 1.00 10.00 O ATOM 176 NE2 GLN A 11 10.340 6.715 -2.154 1.00 10.00 N ATOM 0 H GLN A 11 9.407 5.101 2.610 1.00 10.00 H new ATOM 0 HA GLN A 11 11.112 4.665 0.407 1.00 10.00 H new ATOM 0 HB2 GLN A 11 9.532 6.575 0.726 1.00 10.00 H new ATOM 0 HB3 GLN A 11 10.596 7.220 1.960 1.00 10.00 H new ATOM 0 HG2 GLN A 11 11.033 8.324 -0.200 1.00 10.00 H new ATOM 0 HG3 GLN A 11 12.441 7.413 0.308 1.00 10.00 H new ATOM 0 HE21 GLN A 11 9.583 7.337 -1.871 1.00 10.00 H new ATOM 0 HE22 GLN A 11 10.287 6.218 -3.043 1.00 10.00 H new ATOM 185 N ARG A 12 12.663 5.407 3.228 1.00 10.00 N ATOM 186 CA ARG A 12 13.969 5.338 3.869 1.00 10.00 C ATOM 187 C ARG A 12 14.589 3.952 3.668 1.00 10.00 C ATOM 188 O ARG A 12 15.737 3.842 3.236 1.00 10.00 O ATOM 189 CB ARG A 12 13.836 5.713 5.351 1.00 10.00 C ATOM 190 CG ARG A 12 15.194 5.706 6.060 1.00 10.00 C ATOM 191 CD ARG A 12 15.040 6.274 7.477 1.00 10.00 C ATOM 192 NE ARG A 12 16.307 6.257 8.222 1.00 10.00 N ATOM 193 CZ ARG A 12 17.313 7.131 8.062 1.00 10.00 C ATOM 194 NH1 ARG A 12 17.247 8.074 7.117 1.00 10.00 N ATOM 195 NH2 ARG A 12 18.384 7.057 8.857 1.00 10.00 N ATOM 0 H ARG A 12 11.896 5.622 3.865 1.00 10.00 H new ATOM 0 HA ARG A 12 14.647 6.056 3.407 1.00 10.00 H new ATOM 0 HB2 ARG A 12 13.385 6.702 5.437 1.00 10.00 H new ATOM 0 HB3 ARG A 12 13.164 5.012 5.845 1.00 10.00 H new ATOM 0 HG2 ARG A 12 15.586 4.690 6.106 1.00 10.00 H new ATOM 0 HG3 ARG A 12 15.913 6.300 5.496 1.00 10.00 H new ATOM 0 HD2 ARG A 12 14.669 7.297 7.418 1.00 10.00 H new ATOM 0 HD3 ARG A 12 14.293 5.694 8.020 1.00 10.00 H new ATOM 0 HE ARG A 12 16.432 5.521 8.917 1.00 10.00 H new ATOM 0 HH11 ARG A 12 16.428 8.133 6.512 1.00 10.00 H new ATOM 0 HH12 ARG A 12 18.015 8.735 7.001 1.00 10.00 H new ATOM 0 HH21 ARG A 12 18.434 6.339 9.580 1.00 10.00 H new ATOM 0 HH22 ARG A 12 19.152 7.718 8.741 1.00 10.00 H new ATOM 209 N MET A 13 13.834 2.892 3.968 1.00 10.00 N ATOM 210 CA MET A 13 14.286 1.525 3.751 1.00 10.00 C ATOM 211 C MET A 13 14.695 1.333 2.288 1.00 10.00 C ATOM 212 O MET A 13 15.802 0.878 2.012 1.00 10.00 O ATOM 213 CB MET A 13 13.189 0.547 4.193 1.00 10.00 C ATOM 214 CG MET A 13 13.622 -0.914 4.034 1.00 10.00 C ATOM 215 SD MET A 13 12.407 -2.120 4.622 1.00 10.00 S ATOM 216 CE MET A 13 13.254 -3.652 4.181 1.00 10.00 C ATOM 0 H MET A 13 12.897 2.962 4.366 1.00 10.00 H new ATOM 0 HA MET A 13 15.170 1.320 4.355 1.00 10.00 H new ATOM 0 HB2 MET A 13 12.932 0.737 5.235 1.00 10.00 H new ATOM 0 HB3 MET A 13 12.288 0.724 3.606 1.00 10.00 H new ATOM 0 HG2 MET A 13 13.828 -1.107 2.981 1.00 10.00 H new ATOM 0 HG3 MET A 13 14.557 -1.064 4.574 1.00 10.00 H new ATOM 0 HE1 MET A 13 12.641 -4.504 4.474 1.00 10.00 H new ATOM 0 HE2 MET A 13 13.421 -3.679 3.104 1.00 10.00 H new ATOM 0 HE3 MET A 13 14.213 -3.700 4.698 1.00 10.00 H new ATOM 226 N GLN A 14 13.817 1.706 1.355 1.00 10.00 N ATOM 227 CA GLN A 14 14.072 1.652 -0.077 1.00 10.00 C ATOM 228 C GLN A 14 15.396 2.353 -0.399 1.00 10.00 C ATOM 229 O GLN A 14 16.251 1.784 -1.075 1.00 10.00 O ATOM 230 CB GLN A 14 12.869 2.265 -0.816 1.00 10.00 C ATOM 231 CG GLN A 14 12.845 2.018 -2.331 1.00 10.00 C ATOM 232 CD GLN A 14 13.975 2.708 -3.090 1.00 10.00 C ATOM 233 OE1 GLN A 14 14.704 2.063 -3.833 1.00 10.00 O ATOM 234 NE2 GLN A 14 14.134 4.017 -2.914 1.00 10.00 N ATOM 0 H GLN A 14 12.889 2.062 1.584 1.00 10.00 H new ATOM 0 HA GLN A 14 14.179 0.622 -0.416 1.00 10.00 H new ATOM 0 HB2 GLN A 14 11.953 1.864 -0.383 1.00 10.00 H new ATOM 0 HB3 GLN A 14 12.862 3.340 -0.638 1.00 10.00 H new ATOM 0 HG2 GLN A 14 12.900 0.945 -2.515 1.00 10.00 H new ATOM 0 HG3 GLN A 14 11.890 2.361 -2.730 1.00 10.00 H new ATOM 0 HE21 GLN A 14 13.510 4.527 -2.288 1.00 10.00 H new ATOM 0 HE22 GLN A 14 14.879 4.511 -3.405 1.00 10.00 H new ATOM 243 N GLU A 15 15.569 3.580 0.102 1.00 10.00 N ATOM 244 CA GLU A 15 16.761 4.376 -0.124 1.00 10.00 C ATOM 245 C GLU A 15 17.992 3.591 0.327 1.00 10.00 C ATOM 246 O GLU A 15 18.939 3.436 -0.440 1.00 10.00 O ATOM 247 CB GLU A 15 16.636 5.732 0.587 1.00 10.00 C ATOM 248 CG GLU A 15 17.816 6.672 0.294 1.00 10.00 C ATOM 249 CD GLU A 15 17.898 7.039 -1.184 1.00 10.00 C ATOM 250 OE1 GLU A 15 17.172 7.977 -1.578 1.00 10.00 O ATOM 251 OE2 GLU A 15 18.662 6.363 -1.905 1.00 10.00 O ATOM 0 H GLU A 15 14.872 4.047 0.682 1.00 10.00 H new ATOM 0 HA GLU A 15 16.874 4.585 -1.188 1.00 10.00 H new ATOM 0 HB2 GLU A 15 15.709 6.214 0.278 1.00 10.00 H new ATOM 0 HB3 GLU A 15 16.567 5.568 1.662 1.00 10.00 H new ATOM 0 HG2 GLU A 15 17.713 7.580 0.888 1.00 10.00 H new ATOM 0 HG3 GLU A 15 18.746 6.194 0.601 1.00 10.00 H new ATOM 258 N LYS A 16 17.976 3.079 1.562 1.00 10.00 N ATOM 259 CA LYS A 16 19.072 2.269 2.077 1.00 10.00 C ATOM 260 C LYS A 16 19.333 1.063 1.167 1.00 10.00 C ATOM 261 O LYS A 16 20.480 0.800 0.807 1.00 10.00 O ATOM 262 CB LYS A 16 18.784 1.840 3.521 1.00 10.00 C ATOM 263 CG LYS A 16 18.824 3.045 4.470 1.00 10.00 C ATOM 264 CD LYS A 16 18.431 2.615 5.886 1.00 10.00 C ATOM 265 CE LYS A 16 18.578 3.792 6.856 1.00 10.00 C ATOM 266 NZ LYS A 16 18.115 3.432 8.206 1.00 10.00 N ATOM 0 H LYS A 16 17.210 3.215 2.222 1.00 10.00 H new ATOM 0 HA LYS A 16 19.980 2.871 2.083 1.00 10.00 H new ATOM 0 HB2 LYS A 16 17.805 1.363 3.574 1.00 10.00 H new ATOM 0 HB3 LYS A 16 19.518 1.099 3.837 1.00 10.00 H new ATOM 0 HG2 LYS A 16 19.824 3.478 4.478 1.00 10.00 H new ATOM 0 HG3 LYS A 16 18.144 3.820 4.115 1.00 10.00 H new ATOM 0 HD2 LYS A 16 17.402 2.255 5.892 1.00 10.00 H new ATOM 0 HD3 LYS A 16 19.060 1.786 6.210 1.00 10.00 H new ATOM 0 HE2 LYS A 16 19.622 4.104 6.898 1.00 10.00 H new ATOM 0 HE3 LYS A 16 18.006 4.643 6.488 1.00 10.00 H new ATOM 0 HZ1 LYS A 16 18.227 4.248 8.841 1.00 10.00 H new ATOM 0 HZ2 LYS A 16 17.112 3.158 8.168 1.00 10.00 H new ATOM 0 HZ3 LYS A 16 18.678 2.635 8.565 1.00 10.00 H new ATOM 280 N GLU A 17 18.275 0.341 0.783 1.00 10.00 N ATOM 281 CA GLU A 17 18.392 -0.812 -0.094 1.00 10.00 C ATOM 282 C GLU A 17 19.106 -0.436 -1.393 1.00 10.00 C ATOM 283 O GLU A 17 20.130 -1.037 -1.701 1.00 10.00 O ATOM 284 CB GLU A 17 17.022 -1.452 -0.355 1.00 10.00 C ATOM 285 CG GLU A 17 16.501 -2.175 0.894 1.00 10.00 C ATOM 286 CD GLU A 17 15.096 -2.727 0.678 1.00 10.00 C ATOM 287 OE1 GLU A 17 14.178 -1.896 0.504 1.00 10.00 O ATOM 288 OE2 GLU A 17 14.961 -3.969 0.698 1.00 10.00 O ATOM 0 H GLU A 17 17.319 0.545 1.075 1.00 10.00 H new ATOM 0 HA GLU A 17 19.003 -1.562 0.408 1.00 10.00 H new ATOM 0 HB2 GLU A 17 16.310 -0.684 -0.657 1.00 10.00 H new ATOM 0 HB3 GLU A 17 17.099 -2.158 -1.182 1.00 10.00 H new ATOM 0 HG2 GLU A 17 17.177 -2.990 1.152 1.00 10.00 H new ATOM 0 HG3 GLU A 17 16.496 -1.486 1.738 1.00 10.00 H new ATOM 295 N ARG A 18 18.605 0.546 -2.152 1.00 10.00 N ATOM 296 CA ARG A 18 19.255 0.904 -3.413 1.00 10.00 C ATOM 297 C ARG A 18 20.664 1.464 -3.183 1.00 10.00 C ATOM 298 O ARG A 18 21.580 1.175 -3.949 1.00 10.00 O ATOM 299 CB ARG A 18 18.381 1.829 -4.276 1.00 10.00 C ATOM 300 CG ARG A 18 18.132 3.222 -3.685 1.00 10.00 C ATOM 301 CD ARG A 18 17.315 4.067 -4.666 1.00 10.00 C ATOM 302 NE ARG A 18 16.986 5.379 -4.091 1.00 10.00 N ATOM 303 CZ ARG A 18 16.055 6.214 -4.575 1.00 10.00 C ATOM 304 NH1 ARG A 18 15.337 5.873 -5.650 1.00 10.00 N ATOM 305 NH2 ARG A 18 15.835 7.385 -3.971 1.00 10.00 N ATOM 0 H ARG A 18 17.775 1.092 -1.922 1.00 10.00 H new ATOM 0 HA ARG A 18 19.375 -0.015 -3.987 1.00 10.00 H new ATOM 0 HB2 ARG A 18 18.853 1.944 -5.252 1.00 10.00 H new ATOM 0 HB3 ARG A 18 17.419 1.344 -4.442 1.00 10.00 H new ATOM 0 HG2 ARG A 18 17.601 3.135 -2.737 1.00 10.00 H new ATOM 0 HG3 ARG A 18 19.082 3.712 -3.474 1.00 10.00 H new ATOM 0 HD2 ARG A 18 17.878 4.203 -5.590 1.00 10.00 H new ATOM 0 HD3 ARG A 18 16.397 3.541 -4.927 1.00 10.00 H new ATOM 0 HE ARG A 18 17.503 5.676 -3.264 1.00 10.00 H new ATOM 0 HH11 ARG A 18 15.496 4.974 -6.106 1.00 10.00 H new ATOM 0 HH12 ARG A 18 14.630 6.511 -6.015 1.00 10.00 H new ATOM 0 HH21 ARG A 18 16.374 7.642 -3.144 1.00 10.00 H new ATOM 0 HH22 ARG A 18 15.128 8.022 -4.337 1.00 10.00 H new ATOM 319 N ASN A 19 20.842 2.263 -2.127 1.00 10.00 N ATOM 320 CA ASN A 19 22.127 2.846 -1.764 1.00 10.00 C ATOM 321 C ASN A 19 23.187 1.764 -1.560 1.00 10.00 C ATOM 322 O ASN A 19 24.314 1.917 -2.027 1.00 10.00 O ATOM 323 CB ASN A 19 21.970 3.696 -0.496 1.00 10.00 C ATOM 324 CG ASN A 19 23.308 4.089 0.124 1.00 10.00 C ATOM 325 OD1 ASN A 19 23.610 3.706 1.250 1.00 10.00 O ATOM 326 ND2 ASN A 19 24.116 4.861 -0.595 1.00 10.00 N ATOM 0 H ASN A 19 20.085 2.524 -1.495 1.00 10.00 H new ATOM 0 HA ASN A 19 22.462 3.484 -2.582 1.00 10.00 H new ATOM 0 HB2 ASN A 19 21.408 4.598 -0.737 1.00 10.00 H new ATOM 0 HB3 ASN A 19 21.384 3.141 0.237 1.00 10.00 H new ATOM 0 HD21 ASN A 19 25.016 5.152 -0.214 1.00 10.00 H new ATOM 0 HD22 ASN A 19 23.836 5.163 -1.528 1.00 10.00 H new ATOM 333 N LYS A 20 22.842 0.703 -0.828 1.00 10.00 N ATOM 334 CA LYS A 20 23.788 -0.330 -0.431 1.00 10.00 C ATOM 335 C LYS A 20 23.788 -1.476 -1.444 1.00 10.00 C ATOM 336 O LYS A 20 24.821 -1.797 -2.029 1.00 10.00 O ATOM 337 CB LYS A 20 23.453 -0.795 0.993 1.00 10.00 C ATOM 338 CG LYS A 20 23.599 0.391 1.958 1.00 10.00 C ATOM 339 CD LYS A 20 23.149 0.037 3.378 1.00 10.00 C ATOM 340 CE LYS A 20 23.392 1.215 4.331 1.00 10.00 C ATOM 341 NZ LYS A 20 22.720 2.449 3.879 1.00 10.00 N ATOM 0 H LYS A 20 21.892 0.540 -0.494 1.00 10.00 H new ATOM 0 HA LYS A 20 24.802 0.070 -0.422 1.00 10.00 H new ATOM 0 HB2 LYS A 20 22.437 -1.187 1.031 1.00 10.00 H new ATOM 0 HB3 LYS A 20 24.119 -1.605 1.290 1.00 10.00 H new ATOM 0 HG2 LYS A 20 24.639 0.715 1.978 1.00 10.00 H new ATOM 0 HG3 LYS A 20 23.010 1.231 1.591 1.00 10.00 H new ATOM 0 HD2 LYS A 20 22.091 -0.223 3.376 1.00 10.00 H new ATOM 0 HD3 LYS A 20 23.692 -0.840 3.729 1.00 10.00 H new ATOM 0 HE2 LYS A 20 23.035 0.953 5.327 1.00 10.00 H new ATOM 0 HE3 LYS A 20 24.463 1.397 4.414 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 22.769 3.166 4.631 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 23.193 2.809 3.026 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 21.724 2.242 3.662 1.00 10.00 H new ATOM 355 N GLY A 21 22.625 -2.086 -1.677 1.00 10.00 N ATOM 356 CA GLY A 21 22.448 -3.160 -2.642 1.00 10.00 C ATOM 357 C GLY A 21 22.389 -2.599 -4.061 1.00 10.00 C ATOM 358 O GLY A 21 21.385 -2.746 -4.754 1.00 10.00 O ATOM 0 H GLY A 21 21.765 -1.838 -1.187 1.00 10.00 H new ATOM 0 HA2 GLY A 21 23.271 -3.870 -2.559 1.00 10.00 H new ATOM 0 HA3 GLY A 21 21.531 -3.707 -2.422 1.00 10.00 H new