USER MOD reduce.3.24.130724 H: found=0, std=0, add=155, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 156 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00239) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 157:sc= -0.0229 (180deg=-0.226) USER MOD Single : A 17 ASN : amide:sc= 0 K(o=0,f=-0.66) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 57 N VAL A 4 -4.098 4.604 -8.063 1.00 0.00 N ATOM 58 CA VAL A 4 -4.555 3.974 -6.835 1.00 0.00 C ATOM 59 C VAL A 4 -3.371 3.240 -6.218 1.00 0.00 C ATOM 60 O VAL A 4 -3.395 2.824 -5.060 1.00 0.00 O ATOM 61 CB VAL A 4 -5.709 2.984 -7.087 1.00 0.00 C ATOM 62 CG1 VAL A 4 -5.284 1.902 -8.069 1.00 0.00 C ATOM 63 CG2 VAL A 4 -6.184 2.370 -5.778 1.00 0.00 C ATOM 0 HA VAL A 4 -4.937 4.743 -6.163 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.542 3.533 -7.527 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -6.113 1.214 -8.233 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.001 2.361 -9.016 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.433 1.355 -7.662 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -6.999 1.674 -5.977 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -5.359 1.837 -5.306 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -6.535 3.159 -5.112 1.00 0.00 H new ATOM 73 N PHE A 5 -2.323 3.114 -7.035 1.00 0.00 N ATOM 74 CA PHE A 5 -1.079 2.471 -6.661 1.00 0.00 C ATOM 75 C PHE A 5 -0.615 2.904 -5.280 1.00 0.00 C ATOM 76 O PHE A 5 0.061 2.158 -4.571 1.00 0.00 O ATOM 77 CB PHE A 5 -0.026 2.819 -7.715 1.00 0.00 C ATOM 78 CG PHE A 5 1.265 2.068 -7.559 1.00 0.00 C ATOM 79 CD1 PHE A 5 1.323 0.705 -7.800 1.00 0.00 C ATOM 80 CD2 PHE A 5 2.422 2.725 -7.170 1.00 0.00 C ATOM 81 CE1 PHE A 5 2.509 0.011 -7.657 1.00 0.00 C ATOM 82 CE2 PHE A 5 3.611 2.037 -7.025 1.00 0.00 C ATOM 83 CZ PHE A 5 3.655 0.678 -7.269 1.00 0.00 C ATOM 0 H PHE A 5 -2.324 3.466 -7.992 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.232 1.393 -6.618 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.436 2.615 -8.704 1.00 0.00 H new ATOM 0 HB3 PHE A 5 0.180 3.888 -7.669 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.430 0.179 -8.103 1.00 0.00 H new ATOM 0 HD2 PHE A 5 2.393 3.787 -6.978 1.00 0.00 H new ATOM 0 HE1 PHE A 5 2.540 -1.051 -7.848 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.505 2.561 -6.721 1.00 0.00 H new ATOM 0 HZ PHE A 5 4.584 0.138 -7.157 1.00 0.00 H new ATOM 93 N LYS A 6 -0.994 4.107 -4.910 1.00 0.00 N ATOM 94 CA LYS A 6 -0.637 4.659 -3.611 1.00 0.00 C ATOM 95 C LYS A 6 -1.338 3.887 -2.502 1.00 0.00 C ATOM 96 O LYS A 6 -0.735 3.564 -1.479 1.00 0.00 O ATOM 97 CB LYS A 6 -1.006 6.143 -3.540 1.00 0.00 C ATOM 98 CG LYS A 6 0.194 7.059 -3.364 1.00 0.00 C ATOM 99 CD LYS A 6 0.934 7.267 -4.675 1.00 0.00 C ATOM 100 CE LYS A 6 1.802 8.514 -4.633 1.00 0.00 C ATOM 101 NZ LYS A 6 2.027 9.081 -5.991 1.00 0.00 N ATOM 0 H LYS A 6 -1.554 4.730 -5.492 1.00 0.00 H new ATOM 0 HA LYS A 6 0.441 4.564 -3.477 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.535 6.422 -4.451 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.696 6.298 -2.711 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.136 8.022 -2.975 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.873 6.633 -2.626 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.556 6.397 -4.885 1.00 0.00 H new ATOM 0 HD3 LYS A 6 0.215 7.350 -5.490 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.328 9.265 -4.000 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.762 8.273 -4.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.623 9.930 -5.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 2.502 8.374 -6.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.113 9.336 -6.417 1.00 0.00 H new ATOM 115 N ARG A 7 -2.612 3.579 -2.720 1.00 0.00 N ATOM 116 CA ARG A 7 -3.387 2.827 -1.744 1.00 0.00 C ATOM 117 C ARG A 7 -2.780 1.445 -1.550 1.00 0.00 C ATOM 118 O ARG A 7 -2.801 0.893 -0.450 1.00 0.00 O ATOM 119 CB ARG A 7 -4.842 2.700 -2.194 1.00 0.00 C ATOM 120 CG ARG A 7 -5.734 3.824 -1.694 1.00 0.00 C ATOM 121 CD ARG A 7 -7.202 3.432 -1.739 1.00 0.00 C ATOM 122 NE ARG A 7 -7.512 2.359 -0.798 1.00 0.00 N ATOM 123 CZ ARG A 7 -8.721 1.819 -0.662 1.00 0.00 C ATOM 124 NH1 ARG A 7 -9.734 2.248 -1.404 1.00 0.00 N ATOM 125 NH2 ARG A 7 -8.917 0.847 0.218 1.00 0.00 N ATOM 0 H ARG A 7 -3.127 3.838 -3.561 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.364 3.364 -0.796 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.876 2.678 -3.283 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.240 1.748 -1.843 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.457 4.083 -0.672 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.575 4.714 -2.303 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.817 4.303 -1.511 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.461 3.114 -2.749 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.758 2.003 -0.211 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -9.588 2.995 -2.083 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -10.658 1.831 -1.296 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.142 0.513 0.790 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -9.843 0.433 0.323 1.00 0.00 H new ATOM 139 N LEU A 8 -2.230 0.894 -2.629 1.00 0.00 N ATOM 140 CA LEU A 8 -1.607 -0.420 -2.576 1.00 0.00 C ATOM 141 C LEU A 8 -0.383 -0.387 -1.671 1.00 0.00 C ATOM 142 O LEU A 8 -0.131 -1.327 -0.918 1.00 0.00 O ATOM 143 CB LEU A 8 -1.212 -0.884 -3.979 1.00 0.00 C ATOM 144 CG LEU A 8 -1.032 -2.395 -4.134 1.00 0.00 C ATOM 145 CD1 LEU A 8 -2.352 -3.055 -4.502 1.00 0.00 C ATOM 146 CD2 LEU A 8 0.029 -2.699 -5.181 1.00 0.00 C ATOM 0 H LEU A 8 -2.204 1.338 -3.547 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.329 -1.127 -2.167 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.974 -0.550 -4.684 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.281 -0.392 -4.259 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.700 -2.803 -3.179 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.204 -4.130 -4.608 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.085 -2.865 -3.718 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.714 -2.644 -5.444 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.145 -3.778 -5.279 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.275 -2.278 -6.140 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.978 -2.259 -4.876 1.00 0.00 H new ATOM 158 N GLU A 9 0.368 0.709 -1.738 1.00 0.00 N ATOM 159 CA GLU A 9 1.554 0.862 -0.908 1.00 0.00 C ATOM 160 C GLU A 9 1.158 0.966 0.558 1.00 0.00 C ATOM 161 O GLU A 9 1.907 0.558 1.446 1.00 0.00 O ATOM 162 CB GLU A 9 2.349 2.100 -1.330 1.00 0.00 C ATOM 163 CG GLU A 9 3.128 1.911 -2.622 1.00 0.00 C ATOM 164 CD GLU A 9 4.551 2.424 -2.526 1.00 0.00 C ATOM 165 OE1 GLU A 9 5.381 1.754 -1.876 1.00 0.00 O ATOM 166 OE2 GLU A 9 4.836 3.496 -3.101 1.00 0.00 O ATOM 0 H GLU A 9 0.176 1.498 -2.355 1.00 0.00 H new ATOM 0 HA GLU A 9 2.186 -0.016 -1.041 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.663 2.939 -1.448 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.043 2.365 -0.532 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.144 0.852 -2.880 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.613 2.429 -3.431 1.00 0.00 H new ATOM 173 N LYS A 10 -0.033 1.504 0.805 1.00 0.00 N ATOM 174 CA LYS A 10 -0.535 1.647 2.163 1.00 0.00 C ATOM 175 C LYS A 10 -0.872 0.281 2.744 1.00 0.00 C ATOM 176 O LYS A 10 -0.598 0.006 3.912 1.00 0.00 O ATOM 177 CB LYS A 10 -1.771 2.547 2.185 1.00 0.00 C ATOM 178 CG LYS A 10 -1.444 4.031 2.165 1.00 0.00 C ATOM 179 CD LYS A 10 -2.635 4.871 2.599 1.00 0.00 C ATOM 180 CE LYS A 10 -2.759 6.136 1.765 1.00 0.00 C ATOM 181 NZ LYS A 10 -1.614 7.062 1.987 1.00 0.00 N ATOM 0 H LYS A 10 -0.666 1.847 0.082 1.00 0.00 H new ATOM 0 HA LYS A 10 0.242 2.109 2.773 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.398 2.310 1.325 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.356 2.325 3.077 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.599 4.227 2.825 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.138 4.324 1.161 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.548 4.283 2.508 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.530 5.136 3.651 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.812 5.871 0.709 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.691 6.645 2.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.753 7.927 1.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.558 7.309 2.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.730 6.598 1.694 1.00 0.00 H new ATOM 195 N LEU A 11 -1.462 -0.578 1.916 1.00 0.00 N ATOM 196 CA LEU A 11 -1.823 -1.920 2.350 1.00 0.00 C ATOM 197 C LEU A 11 -0.579 -2.769 2.564 1.00 0.00 C ATOM 198 O LEU A 11 -0.600 -3.748 3.309 1.00 0.00 O ATOM 199 CB LEU A 11 -2.752 -2.585 1.331 1.00 0.00 C ATOM 200 CG LEU A 11 -4.245 -2.470 1.644 1.00 0.00 C ATOM 201 CD1 LEU A 11 -4.554 -3.081 3.002 1.00 0.00 C ATOM 202 CD2 LEU A 11 -4.689 -1.016 1.596 1.00 0.00 C ATOM 0 H LEU A 11 -1.698 -0.368 0.946 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.352 -1.838 3.299 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.567 -2.144 0.351 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.492 -3.641 1.260 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.800 -3.023 0.886 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.621 -2.990 3.208 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.273 -4.134 2.999 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -3.990 -2.557 3.774 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.754 -0.953 1.821 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.128 -0.440 2.332 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.504 -0.612 0.601 1.00 0.00 H new ATOM 214 N PHE A 12 0.507 -2.374 1.919 1.00 0.00 N ATOM 215 CA PHE A 12 1.771 -3.084 2.050 1.00 0.00 C ATOM 216 C PHE A 12 2.443 -2.705 3.361 1.00 0.00 C ATOM 217 O PHE A 12 3.117 -3.523 3.987 1.00 0.00 O ATOM 218 CB PHE A 12 2.691 -2.768 0.869 1.00 0.00 C ATOM 219 CG PHE A 12 3.341 -3.985 0.273 1.00 0.00 C ATOM 220 CD1 PHE A 12 2.628 -4.826 -0.565 1.00 0.00 C ATOM 221 CD2 PHE A 12 4.664 -4.286 0.553 1.00 0.00 C ATOM 222 CE1 PHE A 12 3.223 -5.946 -1.114 1.00 0.00 C ATOM 223 CE2 PHE A 12 5.264 -5.405 0.008 1.00 0.00 C ATOM 224 CZ PHE A 12 4.542 -6.236 -0.827 1.00 0.00 C ATOM 0 H PHE A 12 0.539 -1.565 1.299 1.00 0.00 H new ATOM 0 HA PHE A 12 1.573 -4.156 2.050 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.115 -2.258 0.096 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.466 -2.076 1.198 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.596 -4.604 -0.792 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.233 -3.639 1.204 1.00 0.00 H new ATOM 0 HE1 PHE A 12 2.657 -6.594 -1.767 1.00 0.00 H new ATOM 0 HE2 PHE A 12 6.296 -5.630 0.234 1.00 0.00 H new ATOM 0 HZ PHE A 12 5.009 -7.111 -1.255 1.00 0.00 H new ATOM 234 N SER A 13 2.237 -1.460 3.780 1.00 0.00 N ATOM 235 CA SER A 13 2.805 -0.977 5.027 1.00 0.00 C ATOM 236 C SER A 13 2.131 -1.664 6.208 1.00 0.00 C ATOM 237 O SER A 13 2.744 -1.864 7.257 1.00 0.00 O ATOM 238 CB SER A 13 2.642 0.540 5.138 1.00 0.00 C ATOM 239 OG SER A 13 3.552 1.084 6.079 1.00 0.00 O ATOM 0 H SER A 13 1.682 -0.771 3.273 1.00 0.00 H new ATOM 0 HA SER A 13 3.869 -1.213 5.039 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.805 0.999 4.163 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.621 0.778 5.435 1.00 0.00 H new ATOM 0 HG SER A 13 3.428 2.055 6.130 1.00 0.00 H new ATOM 245 N LYS A 14 0.866 -2.035 6.024 1.00 0.00 N ATOM 246 CA LYS A 14 0.114 -2.712 7.070 1.00 0.00 C ATOM 247 C LYS A 14 0.677 -4.105 7.311 1.00 0.00 C ATOM 248 O LYS A 14 0.729 -4.576 8.448 1.00 0.00 O ATOM 249 CB LYS A 14 -1.366 -2.800 6.694 1.00 0.00 C ATOM 250 CG LYS A 14 -2.296 -2.872 7.894 1.00 0.00 C ATOM 251 CD LYS A 14 -2.278 -4.252 8.533 1.00 0.00 C ATOM 252 CE LYS A 14 -3.686 -4.778 8.765 1.00 0.00 C ATOM 253 NZ LYS A 14 -4.408 -5.015 7.484 1.00 0.00 N ATOM 0 H LYS A 14 0.344 -1.877 5.162 1.00 0.00 H new ATOM 0 HA LYS A 14 0.206 -2.133 7.989 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.631 -1.932 6.091 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.522 -3.680 6.071 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.999 -2.125 8.631 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.312 -2.627 7.583 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.731 -4.944 7.892 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.744 -4.207 9.482 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.637 -5.708 9.332 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.245 -4.064 9.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.168 -5.708 7.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.818 -4.121 7.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.743 -5.382 6.773 1.00 0.00 H new ATOM 267 N ILE A 15 1.110 -4.760 6.238 1.00 0.00 N ATOM 268 CA ILE A 15 1.681 -6.093 6.348 1.00 0.00 C ATOM 269 C ILE A 15 3.004 -6.040 7.099 1.00 0.00 C ATOM 270 O ILE A 15 3.338 -6.951 7.856 1.00 0.00 O ATOM 271 CB ILE A 15 1.903 -6.736 4.965 1.00 0.00 C ATOM 272 CG1 ILE A 15 0.617 -6.677 4.139 1.00 0.00 C ATOM 273 CG2 ILE A 15 2.374 -8.175 5.117 1.00 0.00 C ATOM 274 CD1 ILE A 15 0.779 -7.205 2.730 1.00 0.00 C ATOM 0 H ILE A 15 1.076 -4.390 5.288 1.00 0.00 H new ATOM 0 HA ILE A 15 0.968 -6.707 6.899 1.00 0.00 H new ATOM 0 HB ILE A 15 2.677 -6.175 4.441 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.158 -7.251 4.647 1.00 0.00 H new ATOM 0 HG13 ILE A 15 0.271 -5.644 4.094 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.526 -8.614 4.131 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.312 -8.194 5.671 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.621 -8.749 5.658 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -0.172 -7.133 2.203 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.531 -6.616 2.205 1.00 0.00 H new ATOM 0 HD13 ILE A 15 1.095 -8.247 2.766 1.00 0.00 H new ATOM 286 N TRP A 16 3.746 -4.956 6.897 1.00 0.00 N ATOM 287 CA TRP A 16 5.022 -4.778 7.573 1.00 0.00 C ATOM 288 C TRP A 16 4.801 -4.401 9.034 1.00 0.00 C ATOM 289 O TRP A 16 5.722 -4.457 9.849 1.00 0.00 O ATOM 290 CB TRP A 16 5.858 -3.707 6.868 1.00 0.00 C ATOM 291 CG TRP A 16 7.245 -4.162 6.532 1.00 0.00 C ATOM 292 CD1 TRP A 16 7.591 -5.235 5.762 1.00 0.00 C ATOM 293 CD2 TRP A 16 8.473 -3.560 6.957 1.00 0.00 C ATOM 294 NE1 TRP A 16 8.959 -5.335 5.681 1.00 0.00 N ATOM 295 CE2 TRP A 16 9.523 -4.319 6.406 1.00 0.00 C ATOM 296 CE3 TRP A 16 8.787 -2.451 7.749 1.00 0.00 C ATOM 297 CZ2 TRP A 16 10.862 -4.005 6.622 1.00 0.00 C ATOM 298 CZ3 TRP A 16 10.117 -2.141 7.962 1.00 0.00 C ATOM 299 CH2 TRP A 16 11.140 -2.915 7.401 1.00 0.00 C ATOM 0 H TRP A 16 3.486 -4.192 6.273 1.00 0.00 H new ATOM 0 HA TRP A 16 5.566 -5.722 7.535 1.00 0.00 H new ATOM 0 HB2 TRP A 16 5.351 -3.405 5.952 1.00 0.00 H new ATOM 0 HB3 TRP A 16 5.917 -2.825 7.505 1.00 0.00 H new ATOM 0 HD1 TRP A 16 6.892 -5.907 5.286 1.00 0.00 H new ATOM 0 HE1 TRP A 16 9.471 -6.050 5.165 1.00 0.00 H new ATOM 0 HE3 TRP A 16 8.005 -1.848 8.186 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 11.653 -4.600 6.190 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 10.372 -1.287 8.572 1.00 0.00 H new ATOM 0 HH2 TRP A 16 12.169 -2.646 7.587 1.00 0.00 H new ATOM 310 N ASN A 17 3.568 -4.026 9.358 1.00 0.00 N ATOM 311 CA ASN A 17 3.215 -3.651 10.719 1.00 0.00 C ATOM 312 C ASN A 17 2.876 -4.888 11.541 1.00 0.00 C ATOM 313 O ASN A 17 3.161 -4.948 12.738 1.00 0.00 O ATOM 314 CB ASN A 17 2.028 -2.685 10.715 1.00 0.00 C ATOM 315 CG ASN A 17 1.690 -2.177 12.103 1.00 0.00 C ATOM 316 OD1 ASN A 17 2.562 -2.058 12.963 1.00 0.00 O ATOM 317 ND2 ASN A 17 0.416 -1.875 12.328 1.00 0.00 N ATOM 0 H ASN A 17 2.796 -3.974 8.693 1.00 0.00 H new ATOM 0 HA ASN A 17 4.073 -3.153 11.171 1.00 0.00 H new ATOM 0 HB2 ASN A 17 2.254 -1.839 10.067 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.157 -3.186 10.293 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.128 -1.529 13.243 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -0.274 -1.989 11.585 1.00 0.00 H new ATOM 324 N ASP A 18 2.270 -5.880 10.891 1.00 0.00 N ATOM 325 CA ASP A 18 1.900 -7.117 11.568 1.00 0.00 C ATOM 326 C ASP A 18 3.072 -8.095 11.598 1.00 0.00 C ATOM 327 O ASP A 18 3.128 -8.984 12.448 1.00 0.00 O ATOM 328 CB ASP A 18 0.694 -7.762 10.884 1.00 0.00 C ATOM 329 CG ASP A 18 0.958 -8.100 9.430 1.00 0.00 C ATOM 330 OD1 ASP A 18 2.046 -8.637 9.132 1.00 0.00 O ATOM 331 OD2 ASP A 18 0.076 -7.831 8.589 1.00 0.00 O ATOM 0 H ASP A 18 2.027 -5.850 9.901 1.00 0.00 H new ATOM 0 HA ASP A 18 1.632 -6.871 12.595 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.420 -8.671 11.420 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -0.159 -7.086 10.947 1.00 0.00 H new ATOM 336 N LYS A 19 4.008 -7.928 10.666 1.00 0.00 N ATOM 337 CA LYS A 19 5.175 -8.799 10.593 1.00 0.00 C ATOM 338 C LYS A 19 6.215 -8.405 11.637 1.00 0.00 C ATOM 339 O LYS A 19 6.911 -9.258 12.189 1.00 0.00 O ATOM 340 CB LYS A 19 5.794 -8.742 9.195 1.00 0.00 C ATOM 341 CG LYS A 19 6.455 -10.042 8.770 1.00 0.00 C ATOM 342 CD LYS A 19 6.761 -10.050 7.281 1.00 0.00 C ATOM 343 CE LYS A 19 6.964 -11.464 6.759 1.00 0.00 C ATOM 344 NZ LYS A 19 6.060 -11.769 5.617 1.00 0.00 N ATOM 0 H LYS A 19 3.980 -7.199 9.953 1.00 0.00 H new ATOM 0 HA LYS A 19 4.848 -9.819 10.798 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.018 -8.485 8.473 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.533 -7.942 9.166 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.378 -10.183 9.333 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.802 -10.880 9.013 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.944 -9.575 6.738 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.657 -9.459 7.090 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.000 -11.590 6.445 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.786 -12.177 7.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.229 -12.742 5.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.070 -11.674 5.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.247 -11.105 4.839 1.00 0.00 H new