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 Set 1.1: A 7 TYR OH : rot -116:sc= 1.1 USER MOD Set 1.2: A 11 GLN : amide:sc= -0.534 K(o=0.56,f=-2.2) USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.0378 USER MOD Single : A 13 MET CE :methyl -174:sc= 0 (180deg=-0.0537) USER MOD Single : A 14 GLN : amide:sc= -0.0391 X(o=-0.039,f=-0.33) USER MOD Single : A 16 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0536) USER MOD Single : A 19 ASN : amide:sc= -0.0207! X(o=-0.021!,f=-0.038) USER MOD Single : A 20 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0171) USER MOD ----------------------------------------------------------------- ATOM 53 N ILE A 4 1.286 3.260 6.255 1.00 10.00 N ATOM 54 CA ILE A 4 1.134 2.118 7.152 1.00 10.00 C ATOM 55 C ILE A 4 2.119 2.121 8.319 1.00 10.00 C ATOM 56 O ILE A 4 1.722 2.006 9.476 1.00 10.00 O ATOM 57 CB ILE A 4 1.184 0.784 6.385 1.00 10.00 C ATOM 58 CG1 ILE A 4 2.478 0.436 5.616 1.00 10.00 C ATOM 59 CG2 ILE A 4 -0.038 0.624 5.473 1.00 10.00 C ATOM 60 CD1 ILE A 4 2.915 1.408 4.514 1.00 10.00 C ATOM 0 HA ILE A 4 0.143 2.222 7.594 1.00 10.00 H new ATOM 0 HB ILE A 4 1.173 0.053 7.194 1.00 10.00 H new ATOM 0 HG12 ILE A 4 3.290 0.356 6.338 1.00 10.00 H new ATOM 0 HG13 ILE A 4 2.351 -0.549 5.168 1.00 10.00 H new ATOM 0 HG21 ILE A 4 0.025 -0.327 4.944 1.00 10.00 H new ATOM 0 HG22 ILE A 4 -0.946 0.645 6.075 1.00 10.00 H new ATOM 0 HG23 ILE A 4 -0.062 1.440 4.751 1.00 10.00 H new ATOM 0 HD11 ILE A 4 3.835 1.047 4.055 1.00 10.00 H new ATOM 0 HD12 ILE A 4 2.134 1.475 3.757 1.00 10.00 H new ATOM 0 HD13 ILE A 4 3.087 2.394 4.946 1.00 10.00 H new ATOM 72 N PHE A 5 3.405 2.253 8.002 1.00 10.00 N ATOM 73 CA PHE A 5 4.483 2.388 8.978 1.00 10.00 C ATOM 74 C PHE A 5 5.121 3.763 8.802 1.00 10.00 C ATOM 75 O PHE A 5 6.282 3.955 9.154 1.00 10.00 O ATOM 76 CB PHE A 5 5.545 1.299 8.760 1.00 10.00 C ATOM 77 CG PHE A 5 5.041 -0.096 8.432 1.00 10.00 C ATOM 78 CD1 PHE A 5 3.923 -0.635 9.096 1.00 10.00 C ATOM 79 CD2 PHE A 5 5.669 -0.834 7.411 1.00 10.00 C ATOM 80 CE1 PHE A 5 3.384 -1.866 8.681 1.00 10.00 C ATOM 81 CE2 PHE A 5 5.134 -2.066 7.001 1.00 10.00 C ATOM 82 CZ PHE A 5 3.982 -2.573 7.623 1.00 10.00 C ATOM 0 H PHE A 5 3.734 2.269 7.037 1.00 10.00 H new ATOM 0 HA PHE A 5 4.079 2.279 9.985 1.00 10.00 H new ATOM 0 HB2 PHE A 5 6.201 1.622 7.951 1.00 10.00 H new ATOM 0 HB3 PHE A 5 6.156 1.236 9.660 1.00 10.00 H new ATOM 0 HD1 PHE A 5 3.479 -0.103 9.924 1.00 10.00 H new ATOM 0 HD2 PHE A 5 6.564 -0.452 6.942 1.00 10.00 H new ATOM 0 HE1 PHE A 5 2.511 -2.268 9.175 1.00 10.00 H new ATOM 0 HE2 PHE A 5 5.609 -2.623 6.207 1.00 10.00 H new ATOM 0 HZ PHE A 5 3.555 -3.507 7.289 1.00 10.00 H new ATOM 92 N THR A 6 4.361 4.713 8.251 1.00 10.00 N ATOM 93 CA THR A 6 4.858 5.988 7.749 1.00 10.00 C ATOM 94 C THR A 6 5.472 5.710 6.376 1.00 10.00 C ATOM 95 O THR A 6 6.501 5.046 6.281 1.00 10.00 O ATOM 96 CB THR A 6 5.861 6.682 8.693 1.00 10.00 C ATOM 97 OG1 THR A 6 5.498 6.489 10.042 1.00 10.00 O ATOM 98 CG2 THR A 6 5.916 8.187 8.419 1.00 10.00 C ATOM 0 H THR A 6 3.352 4.609 8.141 1.00 10.00 H new ATOM 0 HA THR A 6 4.030 6.694 7.681 1.00 10.00 H new ATOM 0 HB THR A 6 6.839 6.237 8.507 1.00 10.00 H new ATOM 0 HG1 THR A 6 6.148 6.936 10.623 1.00 10.00 H new ATOM 0 HG21 THR A 6 6.630 8.654 9.097 1.00 10.00 H new ATOM 0 HG22 THR A 6 6.228 8.358 7.389 1.00 10.00 H new ATOM 0 HG23 THR A 6 4.929 8.622 8.576 1.00 10.00 H new ATOM 106 N TYR A 7 4.850 6.199 5.299 1.00 10.00 N ATOM 107 CA TYR A 7 5.325 5.986 3.931 1.00 10.00 C ATOM 108 C TYR A 7 6.822 6.314 3.805 1.00 10.00 C ATOM 109 O TYR A 7 7.598 5.575 3.192 1.00 10.00 O ATOM 110 CB TYR A 7 4.469 6.834 2.978 1.00 10.00 C ATOM 111 CG TYR A 7 4.810 6.662 1.513 1.00 10.00 C ATOM 112 CD1 TYR A 7 4.428 5.488 0.837 1.00 10.00 C ATOM 113 CD2 TYR A 7 5.547 7.651 0.835 1.00 10.00 C ATOM 114 CE1 TYR A 7 4.836 5.277 -0.490 1.00 10.00 C ATOM 115 CE2 TYR A 7 5.949 7.439 -0.494 1.00 10.00 C ATOM 116 CZ TYR A 7 5.626 6.235 -1.144 1.00 10.00 C ATOM 117 OH TYR A 7 6.263 5.898 -2.300 1.00 10.00 O ATOM 0 H TYR A 7 3.998 6.757 5.353 1.00 10.00 H new ATOM 0 HA TYR A 7 5.219 4.935 3.663 1.00 10.00 H new ATOM 0 HB2 TYR A 7 3.420 6.579 3.127 1.00 10.00 H new ATOM 0 HB3 TYR A 7 4.583 7.885 3.244 1.00 10.00 H new ATOM 0 HD1 TYR A 7 3.821 4.749 1.339 1.00 10.00 H new ATOM 0 HD2 TYR A 7 5.803 8.573 1.336 1.00 10.00 H new ATOM 0 HE1 TYR A 7 4.541 4.376 -1.008 1.00 10.00 H new ATOM 0 HE2 TYR A 7 6.507 8.202 -1.017 1.00 10.00 H new ATOM 0 HH TYR A 7 7.233 5.941 -2.164 1.00 10.00 H new ATOM 127 N GLY A 8 7.213 7.421 4.444 1.00 10.00 N ATOM 128 CA GLY A 8 8.585 7.883 4.595 1.00 10.00 C ATOM 129 C GLY A 8 9.555 6.789 5.048 1.00 10.00 C ATOM 130 O GLY A 8 10.703 6.772 4.601 1.00 10.00 O ATOM 0 H GLY A 8 6.542 8.047 4.890 1.00 10.00 H new ATOM 0 HA2 GLY A 8 8.929 8.290 3.644 1.00 10.00 H new ATOM 0 HA3 GLY A 8 8.607 8.698 5.318 1.00 10.00 H new ATOM 134 N GLU A 9 9.118 5.892 5.939 1.00 10.00 N ATOM 135 CA GLU A 9 9.944 4.799 6.432 1.00 10.00 C ATOM 136 C GLU A 9 10.354 3.921 5.254 1.00 10.00 C ATOM 137 O GLU A 9 11.536 3.654 5.054 1.00 10.00 O ATOM 138 CB GLU A 9 9.176 3.991 7.488 1.00 10.00 C ATOM 139 CG GLU A 9 10.064 2.939 8.164 1.00 10.00 C ATOM 140 CD GLU A 9 9.241 2.039 9.079 1.00 10.00 C ATOM 141 OE1 GLU A 9 8.694 1.048 8.548 1.00 10.00 O ATOM 142 OE2 GLU A 9 9.169 2.359 10.285 1.00 10.00 O ATOM 0 H GLU A 9 8.178 5.909 6.336 1.00 10.00 H new ATOM 0 HA GLU A 9 10.842 5.194 6.908 1.00 10.00 H new ATOM 0 HB2 GLU A 9 8.777 4.668 8.243 1.00 10.00 H new ATOM 0 HB3 GLU A 9 8.324 3.499 7.019 1.00 10.00 H new ATOM 0 HG2 GLU A 9 10.561 2.335 7.405 1.00 10.00 H new ATOM 0 HG3 GLU A 9 10.846 3.433 8.741 1.00 10.00 H new ATOM 149 N LEU A 10 9.376 3.487 4.455 1.00 10.00 N ATOM 150 CA LEU A 10 9.659 2.654 3.297 1.00 10.00 C ATOM 151 C LEU A 10 10.541 3.405 2.298 1.00 10.00 C ATOM 152 O LEU A 10 11.400 2.799 1.663 1.00 10.00 O ATOM 153 CB LEU A 10 8.366 2.141 2.652 1.00 10.00 C ATOM 154 CG LEU A 10 7.517 1.248 3.577 1.00 10.00 C ATOM 155 CD1 LEU A 10 6.345 0.688 2.764 1.00 10.00 C ATOM 156 CD2 LEU A 10 8.313 0.076 4.165 1.00 10.00 C ATOM 0 H LEU A 10 8.388 3.700 4.592 1.00 10.00 H new ATOM 0 HA LEU A 10 10.214 1.777 3.631 1.00 10.00 H new ATOM 0 HB2 LEU A 10 7.766 2.994 2.337 1.00 10.00 H new ATOM 0 HB3 LEU A 10 8.619 1.579 1.753 1.00 10.00 H new ATOM 0 HG LEU A 10 7.177 1.862 4.411 1.00 10.00 H new ATOM 0 HD11 LEU A 10 5.731 0.052 3.402 1.00 10.00 H new ATOM 0 HD12 LEU A 10 5.741 1.511 2.382 1.00 10.00 H new ATOM 0 HD13 LEU A 10 6.729 0.102 1.929 1.00 10.00 H new ATOM 0 HD21 LEU A 10 7.664 -0.518 4.808 1.00 10.00 H new ATOM 0 HD22 LEU A 10 8.693 -0.548 3.356 1.00 10.00 H new ATOM 0 HD23 LEU A 10 9.149 0.461 4.749 1.00 10.00 H new ATOM 168 N GLN A 11 10.376 4.727 2.177 1.00 10.00 N ATOM 169 CA GLN A 11 11.254 5.495 1.303 1.00 10.00 C ATOM 170 C GLN A 11 12.690 5.408 1.827 1.00 10.00 C ATOM 171 O GLN A 11 13.613 5.117 1.073 1.00 10.00 O ATOM 172 CB GLN A 11 10.795 6.952 1.138 1.00 10.00 C ATOM 173 CG GLN A 11 9.312 7.144 0.776 1.00 10.00 C ATOM 174 CD GLN A 11 8.744 6.077 -0.155 1.00 10.00 C ATOM 175 OE1 GLN A 11 8.850 6.178 -1.374 1.00 10.00 O ATOM 176 NE2 GLN A 11 8.071 5.074 0.402 1.00 10.00 N ATOM 0 H GLN A 11 9.662 5.271 2.661 1.00 10.00 H new ATOM 0 HA GLN A 11 11.210 5.059 0.305 1.00 10.00 H new ATOM 0 HB2 GLN A 11 10.996 7.485 2.067 1.00 10.00 H new ATOM 0 HB3 GLN A 11 11.403 7.420 0.364 1.00 10.00 H new ATOM 0 HG2 GLN A 11 8.726 7.156 1.695 1.00 10.00 H new ATOM 0 HG3 GLN A 11 9.189 8.120 0.307 1.00 10.00 H new ATOM 0 HE21 GLN A 11 7.997 5.011 1.417 1.00 10.00 H new ATOM 0 HE22 GLN A 11 7.629 4.367 -0.186 1.00 10.00 H new ATOM 185 N ARG A 12 12.886 5.622 3.130 1.00 10.00 N ATOM 186 CA ARG A 12 14.197 5.491 3.758 1.00 10.00 C ATOM 187 C ARG A 12 14.768 4.086 3.554 1.00 10.00 C ATOM 188 O ARG A 12 15.934 3.949 3.184 1.00 10.00 O ATOM 189 CB ARG A 12 14.111 5.884 5.235 1.00 10.00 C ATOM 190 CG ARG A 12 13.937 7.403 5.337 1.00 10.00 C ATOM 191 CD ARG A 12 13.247 7.801 6.646 1.00 10.00 C ATOM 192 NE ARG A 12 13.086 9.257 6.747 1.00 10.00 N ATOM 193 CZ ARG A 12 12.236 9.998 6.018 1.00 10.00 C ATOM 194 NH1 ARG A 12 11.432 9.430 5.113 1.00 10.00 N ATOM 195 NH2 ARG A 12 12.202 11.321 6.201 1.00 10.00 N ATOM 0 H ARG A 12 12.142 5.890 3.775 1.00 10.00 H new ATOM 0 HA ARG A 12 14.894 6.177 3.277 1.00 10.00 H new ATOM 0 HB2 ARG A 12 13.273 5.376 5.712 1.00 10.00 H new ATOM 0 HB3 ARG A 12 15.013 5.572 5.761 1.00 10.00 H new ATOM 0 HG2 ARG A 12 14.912 7.887 5.276 1.00 10.00 H new ATOM 0 HG3 ARG A 12 13.350 7.761 4.491 1.00 10.00 H new ATOM 0 HD2 ARG A 12 12.270 7.321 6.705 1.00 10.00 H new ATOM 0 HD3 ARG A 12 13.832 7.439 7.492 1.00 10.00 H new ATOM 0 HE ARG A 12 13.668 9.746 7.427 1.00 10.00 H new ATOM 0 HH11 ARG A 12 11.459 8.421 4.969 1.00 10.00 H new ATOM 0 HH12 ARG A 12 10.792 10.006 4.567 1.00 10.00 H new ATOM 0 HH21 ARG A 12 12.817 11.757 6.888 1.00 10.00 H new ATOM 0 HH22 ARG A 12 11.561 11.895 5.654 1.00 10.00 H new ATOM 209 N MET A 13 13.959 3.040 3.747 1.00 10.00 N ATOM 210 CA MET A 13 14.381 1.687 3.407 1.00 10.00 C ATOM 211 C MET A 13 14.845 1.630 1.949 1.00 10.00 C ATOM 212 O MET A 13 15.906 1.082 1.670 1.00 10.00 O ATOM 213 CB MET A 13 13.275 0.661 3.686 1.00 10.00 C ATOM 214 CG MET A 13 12.961 0.508 5.181 1.00 10.00 C ATOM 215 SD MET A 13 14.333 0.033 6.272 1.00 10.00 S ATOM 216 CE MET A 13 14.815 -1.553 5.555 1.00 10.00 C ATOM 0 H MET A 13 13.017 3.107 4.134 1.00 10.00 H new ATOM 0 HA MET A 13 15.223 1.422 4.046 1.00 10.00 H new ATOM 0 HB2 MET A 13 12.369 0.960 3.159 1.00 10.00 H new ATOM 0 HB3 MET A 13 13.574 -0.306 3.283 1.00 10.00 H new ATOM 0 HG2 MET A 13 12.556 1.454 5.540 1.00 10.00 H new ATOM 0 HG3 MET A 13 12.172 -0.237 5.286 1.00 10.00 H new ATOM 0 HE1 MET A 13 15.576 -2.019 6.181 1.00 10.00 H new ATOM 0 HE2 MET A 13 13.944 -2.206 5.496 1.00 10.00 H new ATOM 0 HE3 MET A 13 15.216 -1.393 4.554 1.00 10.00 H new ATOM 226 N GLN A 14 14.096 2.232 1.022 1.00 10.00 N ATOM 227 CA GLN A 14 14.511 2.283 -0.372 1.00 10.00 C ATOM 228 C GLN A 14 15.861 2.996 -0.532 1.00 10.00 C ATOM 229 O GLN A 14 16.707 2.525 -1.292 1.00 10.00 O ATOM 230 CB GLN A 14 13.407 2.879 -1.262 1.00 10.00 C ATOM 231 CG GLN A 14 13.669 2.646 -2.759 1.00 10.00 C ATOM 232 CD GLN A 14 13.910 1.176 -3.093 1.00 10.00 C ATOM 233 OE1 GLN A 14 14.901 0.829 -3.726 1.00 10.00 O ATOM 234 NE2 GLN A 14 13.032 0.294 -2.626 1.00 10.00 N ATOM 0 H GLN A 14 13.204 2.687 1.215 1.00 10.00 H new ATOM 0 HA GLN A 14 14.666 1.260 -0.716 1.00 10.00 H new ATOM 0 HB2 GLN A 14 12.448 2.437 -0.991 1.00 10.00 H new ATOM 0 HB3 GLN A 14 13.330 3.950 -1.072 1.00 10.00 H new ATOM 0 HG2 GLN A 14 12.817 3.010 -3.334 1.00 10.00 H new ATOM 0 HG3 GLN A 14 14.535 3.231 -3.067 1.00 10.00 H new ATOM 0 HE21 GLN A 14 12.217 0.614 -2.103 1.00 10.00 H new ATOM 0 HE22 GLN A 14 13.173 -0.703 -2.791 1.00 10.00 H new ATOM 243 N GLU A 15 16.097 4.096 0.194 1.00 10.00 N ATOM 244 CA GLU A 15 17.418 4.719 0.209 1.00 10.00 C ATOM 245 C GLU A 15 18.483 3.693 0.616 1.00 10.00 C ATOM 246 O GLU A 15 19.502 3.567 -0.060 1.00 10.00 O ATOM 247 CB GLU A 15 17.477 5.955 1.123 1.00 10.00 C ATOM 248 CG GLU A 15 16.447 7.045 0.792 1.00 10.00 C ATOM 249 CD GLU A 15 16.536 7.511 -0.654 1.00 10.00 C ATOM 250 OE1 GLU A 15 17.607 8.048 -1.011 1.00 10.00 O ATOM 251 OE2 GLU A 15 15.552 7.299 -1.395 1.00 10.00 O ATOM 0 H GLU A 15 15.398 4.565 0.770 1.00 10.00 H new ATOM 0 HA GLU A 15 17.623 5.067 -0.803 1.00 10.00 H new ATOM 0 HB2 GLU A 15 17.329 5.635 2.154 1.00 10.00 H new ATOM 0 HB3 GLU A 15 18.476 6.387 1.063 1.00 10.00 H new ATOM 0 HG2 GLU A 15 15.444 6.664 0.987 1.00 10.00 H new ATOM 0 HG3 GLU A 15 16.599 7.897 1.455 1.00 10.00 H new ATOM 258 N LYS A 16 18.254 2.951 1.706 1.00 10.00 N ATOM 259 CA LYS A 16 19.191 1.917 2.144 1.00 10.00 C ATOM 260 C LYS A 16 19.403 0.863 1.050 1.00 10.00 C ATOM 261 O LYS A 16 20.543 0.511 0.752 1.00 10.00 O ATOM 262 CB LYS A 16 18.744 1.261 3.460 1.00 10.00 C ATOM 263 CG LYS A 16 18.566 2.238 4.631 1.00 10.00 C ATOM 264 CD LYS A 16 19.858 2.995 4.975 1.00 10.00 C ATOM 265 CE LYS A 16 19.701 3.807 6.267 1.00 10.00 C ATOM 266 NZ LYS A 16 18.653 4.837 6.144 1.00 10.00 N ATOM 0 H LYS A 16 17.429 3.049 2.298 1.00 10.00 H new ATOM 0 HA LYS A 16 20.146 2.407 2.332 1.00 10.00 H new ATOM 0 HB2 LYS A 16 17.801 0.742 3.290 1.00 10.00 H new ATOM 0 HB3 LYS A 16 19.477 0.506 3.742 1.00 10.00 H new ATOM 0 HG2 LYS A 16 17.784 2.956 4.384 1.00 10.00 H new ATOM 0 HG3 LYS A 16 18.227 1.688 5.509 1.00 10.00 H new ATOM 0 HD2 LYS A 16 20.679 2.286 5.086 1.00 10.00 H new ATOM 0 HD3 LYS A 16 20.121 3.662 4.154 1.00 10.00 H new ATOM 0 HE2 LYS A 16 19.456 3.136 7.090 1.00 10.00 H new ATOM 0 HE3 LYS A 16 20.650 4.282 6.515 1.00 10.00 H new ATOM 0 HZ1 LYS A 16 18.647 5.429 6.999 1.00 10.00 H new ATOM 0 HZ2 LYS A 16 18.846 5.431 5.312 1.00 10.00 H new ATOM 0 HZ3 LYS A 16 17.726 4.378 6.034 1.00 10.00 H new ATOM 280 N GLU A 17 18.322 0.365 0.444 1.00 10.00 N ATOM 281 CA GLU A 17 18.391 -0.594 -0.653 1.00 10.00 C ATOM 282 C GLU A 17 19.296 -0.054 -1.764 1.00 10.00 C ATOM 283 O GLU A 17 20.222 -0.739 -2.196 1.00 10.00 O ATOM 284 CB GLU A 17 16.987 -0.902 -1.191 1.00 10.00 C ATOM 285 CG GLU A 17 16.134 -1.682 -0.180 1.00 10.00 C ATOM 286 CD GLU A 17 14.655 -1.666 -0.560 1.00 10.00 C ATOM 287 OE1 GLU A 17 14.355 -2.036 -1.718 1.00 10.00 O ATOM 288 OE2 GLU A 17 13.847 -1.275 0.310 1.00 10.00 O ATOM 0 H GLU A 17 17.370 0.620 0.705 1.00 10.00 H new ATOM 0 HA GLU A 17 18.818 -1.525 -0.280 1.00 10.00 H new ATOM 0 HB2 GLU A 17 16.484 0.032 -1.444 1.00 10.00 H new ATOM 0 HB3 GLU A 17 17.072 -1.478 -2.113 1.00 10.00 H new ATOM 0 HG2 GLU A 17 16.485 -2.713 -0.126 1.00 10.00 H new ATOM 0 HG3 GLU A 17 16.260 -1.250 0.813 1.00 10.00 H new ATOM 295 N ARG A 18 19.046 1.178 -2.214 1.00 10.00 N ATOM 296 CA ARG A 18 19.853 1.788 -3.260 1.00 10.00 C ATOM 297 C ARG A 18 21.313 1.909 -2.811 1.00 10.00 C ATOM 298 O ARG A 18 22.223 1.601 -3.571 1.00 10.00 O ATOM 299 CB ARG A 18 19.277 3.152 -3.661 1.00 10.00 C ATOM 300 CG ARG A 18 19.752 3.526 -5.074 1.00 10.00 C ATOM 301 CD ARG A 18 19.415 4.973 -5.455 1.00 10.00 C ATOM 302 NE ARG A 18 18.021 5.315 -5.130 1.00 10.00 N ATOM 303 CZ ARG A 18 17.610 6.022 -4.064 1.00 10.00 C ATOM 304 NH1 ARG A 18 18.490 6.507 -3.180 1.00 10.00 N ATOM 305 NH2 ARG A 18 16.303 6.237 -3.888 1.00 10.00 N ATOM 0 H ARG A 18 18.290 1.768 -1.867 1.00 10.00 H new ATOM 0 HA ARG A 18 19.826 1.145 -4.139 1.00 10.00 H new ATOM 0 HB2 ARG A 18 18.188 3.120 -3.631 1.00 10.00 H new ATOM 0 HB3 ARG A 18 19.593 3.914 -2.948 1.00 10.00 H new ATOM 0 HG2 ARG A 18 20.830 3.380 -5.139 1.00 10.00 H new ATOM 0 HG3 ARG A 18 19.295 2.850 -5.796 1.00 10.00 H new ATOM 0 HD2 ARG A 18 20.087 5.652 -4.931 1.00 10.00 H new ATOM 0 HD3 ARG A 18 19.585 5.117 -6.522 1.00 10.00 H new ATOM 0 HE ARG A 18 17.301 4.985 -5.773 1.00 10.00 H new ATOM 0 HH11 ARG A 18 19.488 6.342 -3.311 1.00 10.00 H new ATOM 0 HH12 ARG A 18 18.163 7.042 -2.376 1.00 10.00 H new ATOM 0 HH21 ARG A 18 15.630 5.866 -4.559 1.00 10.00 H new ATOM 0 HH22 ARG A 18 15.978 6.772 -3.083 1.00 10.00 H new ATOM 319 N ASN A 19 21.543 2.352 -1.571 1.00 10.00 N ATOM 320 CA ASN A 19 22.884 2.477 -1.012 1.00 10.00 C ATOM 321 C ASN A 19 23.602 1.126 -1.041 1.00 10.00 C ATOM 322 O ASN A 19 24.792 1.074 -1.348 1.00 10.00 O ATOM 323 CB ASN A 19 22.812 3.033 0.418 1.00 10.00 C ATOM 324 CG ASN A 19 24.133 3.581 0.968 1.00 10.00 C ATOM 325 OD1 ASN A 19 24.113 4.475 1.806 1.00 10.00 O ATOM 326 ND2 ASN A 19 25.294 3.087 0.540 1.00 10.00 N ATOM 0 H ASN A 19 20.801 2.633 -0.930 1.00 10.00 H new ATOM 0 HA ASN A 19 23.457 3.176 -1.621 1.00 10.00 H new ATOM 0 HB2 ASN A 19 22.067 3.828 0.445 1.00 10.00 H new ATOM 0 HB3 ASN A 19 22.460 2.243 1.081 1.00 10.00 H new ATOM 0 HD21 ASN A 19 26.171 3.453 0.910 1.00 10.00 H new ATOM 0 HD22 ASN A 19 25.305 2.343 -0.158 1.00 10.00 H new ATOM 333 N LYS A 20 22.900 0.047 -0.686 1.00 10.00 N ATOM 334 CA LYS A 20 23.447 -1.301 -0.687 1.00 10.00 C ATOM 335 C LYS A 20 23.749 -1.747 -2.119 1.00 10.00 C ATOM 336 O LYS A 20 24.841 -2.245 -2.393 1.00 10.00 O ATOM 337 CB LYS A 20 22.470 -2.248 0.027 1.00 10.00 C ATOM 338 CG LYS A 20 22.942 -3.711 0.086 1.00 10.00 C ATOM 339 CD LYS A 20 24.320 -3.914 0.736 1.00 10.00 C ATOM 340 CE LYS A 20 24.431 -3.331 2.152 1.00 10.00 C ATOM 341 NZ LYS A 20 23.408 -3.883 3.057 1.00 10.00 N ATOM 0 H LYS A 20 21.926 0.091 -0.387 1.00 10.00 H new ATOM 0 HA LYS A 20 24.391 -1.323 -0.142 1.00 10.00 H new ATOM 0 HB2 LYS A 20 22.310 -1.888 1.043 1.00 10.00 H new ATOM 0 HB3 LYS A 20 21.506 -2.209 -0.481 1.00 10.00 H new ATOM 0 HG2 LYS A 20 22.205 -4.295 0.638 1.00 10.00 H new ATOM 0 HG3 LYS A 20 22.971 -4.111 -0.928 1.00 10.00 H new ATOM 0 HD2 LYS A 20 24.539 -4.981 0.775 1.00 10.00 H new ATOM 0 HD3 LYS A 20 25.080 -3.455 0.104 1.00 10.00 H new ATOM 0 HE2 LYS A 20 25.422 -3.541 2.554 1.00 10.00 H new ATOM 0 HE3 LYS A 20 24.328 -2.247 2.107 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 23.560 -3.515 4.018 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 22.463 -3.603 2.725 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 23.478 -4.921 3.068 1.00 10.00 H new ATOM 355 N GLY A 21 22.792 -1.565 -3.032 1.00 10.00 N ATOM 356 CA GLY A 21 22.924 -1.910 -4.440 1.00 10.00 C ATOM 357 C GLY A 21 23.351 -0.697 -5.267 1.00 10.00 C ATOM 358 O GLY A 21 22.728 -0.386 -6.279 1.00 10.00 O ATOM 0 H GLY A 21 21.883 -1.163 -2.802 1.00 10.00 H new ATOM 0 HA2 GLY A 21 23.657 -2.708 -4.555 1.00 10.00 H new ATOM 0 HA3 GLY A 21 21.975 -2.293 -4.814 1.00 10.00 H new