USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 254 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 6 ASN : amide:sc= -1.04 K(o=-2.2,f=-8.5!) USER MOD Set 1.2: A 9 THR OG1 : rot -71:sc= -1.12 USER MOD Single : A 4 TYR OH : rot 86:sc= 0.0425 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= -0.235 (180deg=-0.235) USER MOD Single : A 13 GLN : amide:sc= -1.73 K(o=-1.7,f=-0.088) USER MOD Single : A 18 LYS NZ :NH3+ 144:sc= -0.193 (180deg=-1.91!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 27 N TRP A 2 -2.485 3.761 9.326 1.00 0.00 N ATOM 28 CA TRP A 2 -2.691 3.924 7.892 1.00 0.00 C ATOM 29 C TRP A 2 -1.734 3.023 7.106 1.00 0.00 C ATOM 30 O TRP A 2 -0.722 2.588 7.645 1.00 0.00 O ATOM 31 CB TRP A 2 -2.442 5.388 7.529 1.00 0.00 C ATOM 32 CG TRP A 2 -3.554 6.301 7.900 1.00 0.00 C ATOM 33 CD1 TRP A 2 -3.505 7.313 8.796 1.00 0.00 C ATOM 34 CD2 TRP A 2 -4.869 6.289 7.372 1.00 0.00 C ATOM 35 NE1 TRP A 2 -4.725 7.945 8.862 1.00 0.00 N ATOM 36 CE2 TRP A 2 -5.584 7.328 7.987 1.00 0.00 C ATOM 37 CE3 TRP A 2 -5.501 5.494 6.434 1.00 0.00 C ATOM 38 CZ2 TRP A 2 -6.917 7.591 7.683 1.00 0.00 C ATOM 39 CZ3 TRP A 2 -6.821 5.745 6.124 1.00 0.00 C ATOM 40 CH2 TRP A 2 -7.520 6.791 6.746 1.00 0.00 C ATOM 0 HA TRP A 2 -3.712 3.641 7.636 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.530 5.724 8.023 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -2.269 5.461 6.455 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -2.635 7.585 9.375 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -4.953 8.739 9.461 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -4.969 4.688 5.951 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -7.455 8.393 8.166 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -7.323 5.129 5.393 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -8.552 6.969 6.482 1.00 0.00 H new ATOM 51 N PHE A 3 -2.037 2.768 5.826 1.00 0.00 N ATOM 52 CA PHE A 3 -1.165 1.945 4.976 1.00 0.00 C ATOM 53 C PHE A 3 -1.730 1.731 3.608 1.00 0.00 C ATOM 54 O PHE A 3 -2.901 1.974 3.365 1.00 0.00 O ATOM 55 CB PHE A 3 -0.814 0.626 5.592 1.00 0.00 C ATOM 56 CG PHE A 3 -1.924 -0.388 5.639 1.00 0.00 C ATOM 57 CD1 PHE A 3 -3.203 -0.070 6.080 1.00 0.00 C ATOM 58 CD2 PHE A 3 -1.674 -1.673 5.201 1.00 0.00 C ATOM 59 CE1 PHE A 3 -4.202 -1.020 6.077 1.00 0.00 C ATOM 60 CE2 PHE A 3 -2.669 -2.629 5.202 1.00 0.00 C ATOM 61 CZ PHE A 3 -3.936 -2.300 5.639 1.00 0.00 C ATOM 0 H PHE A 3 -2.874 3.117 5.358 1.00 0.00 H new ATOM 0 HA PHE A 3 -0.246 2.524 4.883 1.00 0.00 H new ATOM 0 HB2 PHE A 3 0.021 0.198 5.038 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -0.465 0.802 6.609 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -3.416 0.930 6.428 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -0.686 -1.934 4.853 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.194 -0.761 6.418 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -2.457 -3.632 4.862 1.00 0.00 H new ATOM 0 HZ PHE A 3 -4.718 -3.044 5.638 1.00 0.00 H new ATOM 71 N TYR A 4 -0.828 1.376 2.699 1.00 0.00 N ATOM 72 CA TYR A 4 -1.140 1.250 1.316 1.00 0.00 C ATOM 73 C TYR A 4 -1.145 -0.201 0.857 1.00 0.00 C ATOM 74 O TYR A 4 -0.278 -0.989 1.233 1.00 0.00 O ATOM 75 CB TYR A 4 -0.107 2.088 0.551 1.00 0.00 C ATOM 76 CG TYR A 4 0.484 3.294 1.295 1.00 0.00 C ATOM 77 CD1 TYR A 4 -0.035 3.775 2.508 1.00 0.00 C ATOM 78 CD2 TYR A 4 1.598 3.942 0.780 1.00 0.00 C ATOM 79 CE1 TYR A 4 0.518 4.823 3.163 1.00 0.00 C ATOM 80 CE2 TYR A 4 2.160 5.014 1.442 1.00 0.00 C ATOM 81 CZ TYR A 4 1.620 5.453 2.635 1.00 0.00 C ATOM 82 OH TYR A 4 2.187 6.519 3.297 1.00 0.00 O ATOM 0 H TYR A 4 0.145 1.170 2.924 1.00 0.00 H new ATOM 0 HA TYR A 4 -2.150 1.612 1.121 1.00 0.00 H new ATOM 0 HB2 TYR A 4 0.713 1.433 0.257 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -0.572 2.448 -0.367 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.904 3.293 2.932 1.00 0.00 H new ATOM 0 HD2 TYR A 4 2.030 3.603 -0.150 1.00 0.00 H new ATOM 0 HE1 TYR A 4 0.095 5.163 4.097 1.00 0.00 H new ATOM 0 HE2 TYR A 4 3.024 5.511 1.026 1.00 0.00 H new ATOM 0 HH TYR A 4 2.830 6.189 3.959 1.00 0.00 H new ATOM 92 N PHE A 5 -2.149 -0.542 0.051 1.00 0.00 N ATOM 93 CA PHE A 5 -2.308 -1.897 -0.462 1.00 0.00 C ATOM 94 C PHE A 5 -2.172 -1.945 -1.971 1.00 0.00 C ATOM 95 O PHE A 5 -2.908 -1.267 -2.680 1.00 0.00 O ATOM 96 CB PHE A 5 -3.679 -2.434 -0.073 1.00 0.00 C ATOM 97 CG PHE A 5 -3.859 -3.896 -0.366 1.00 0.00 C ATOM 98 CD1 PHE A 5 -2.965 -4.842 0.110 1.00 0.00 C ATOM 99 CD2 PHE A 5 -4.927 -4.320 -1.139 1.00 0.00 C ATOM 100 CE1 PHE A 5 -3.139 -6.177 -0.178 1.00 0.00 C ATOM 101 CE2 PHE A 5 -5.102 -5.649 -1.430 1.00 0.00 C ATOM 102 CZ PHE A 5 -4.211 -6.576 -0.950 1.00 0.00 C ATOM 0 H PHE A 5 -2.869 0.109 -0.262 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.519 -2.510 -0.026 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.838 -2.263 0.992 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.445 -1.869 -0.604 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -2.125 -4.529 0.712 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.632 -3.594 -1.518 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.440 -6.909 0.199 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -5.939 -5.965 -2.035 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.349 -7.623 -1.178 1.00 0.00 H new ATOM 112 N ASN A 6 -1.264 -2.782 -2.466 1.00 0.00 N ATOM 113 CA ASN A 6 -1.085 -2.919 -3.893 1.00 0.00 C ATOM 114 C ASN A 6 -1.827 -4.164 -4.359 1.00 0.00 C ATOM 115 O ASN A 6 -1.269 -5.252 -4.433 1.00 0.00 O ATOM 116 CB ASN A 6 0.413 -2.980 -4.243 1.00 0.00 C ATOM 117 CG ASN A 6 0.657 -2.942 -5.748 1.00 0.00 C ATOM 118 OD1 ASN A 6 1.119 -3.921 -6.332 1.00 0.00 O ATOM 119 ND2 ASN A 6 0.339 -1.805 -6.391 1.00 0.00 N ATOM 0 H ASN A 6 -0.650 -3.367 -1.899 1.00 0.00 H new ATOM 0 HA ASN A 6 -1.496 -2.052 -4.410 1.00 0.00 H new ATOM 0 HB2 ASN A 6 0.928 -2.143 -3.772 1.00 0.00 H new ATOM 0 HB3 ASN A 6 0.844 -3.892 -3.830 1.00 0.00 H new ATOM 0 HD21 ASN A 6 0.479 -1.733 -7.399 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -0.042 -1.015 -5.871 1.00 0.00 H new ATOM 126 N ARG A 7 -3.111 -3.967 -4.634 1.00 0.00 N ATOM 127 CA ARG A 7 -4.028 -5.027 -5.062 1.00 0.00 C ATOM 128 C ARG A 7 -3.515 -5.862 -6.237 1.00 0.00 C ATOM 129 O ARG A 7 -3.960 -6.993 -6.439 1.00 0.00 O ATOM 130 CB ARG A 7 -5.345 -4.384 -5.446 1.00 0.00 C ATOM 131 CG ARG A 7 -5.300 -3.726 -6.801 1.00 0.00 C ATOM 132 CD ARG A 7 -6.694 -3.514 -7.388 1.00 0.00 C ATOM 133 NE ARG A 7 -6.630 -2.896 -8.730 1.00 0.00 N ATOM 134 CZ ARG A 7 -7.687 -2.369 -9.354 1.00 0.00 C ATOM 135 NH1 ARG A 7 -8.886 -2.374 -8.776 1.00 0.00 N ATOM 136 NH2 ARG A 7 -7.543 -1.835 -10.562 1.00 0.00 N ATOM 0 H ARG A 7 -3.556 -3.052 -4.566 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.133 -5.718 -4.225 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -6.129 -5.141 -5.441 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.614 -3.641 -4.695 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.792 -2.765 -6.719 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.711 -4.341 -7.482 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.212 -4.471 -7.451 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.278 -2.879 -6.722 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.728 -2.871 -9.206 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -9.003 -2.783 -7.849 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -9.687 -1.969 -9.260 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.627 -1.828 -11.011 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -8.348 -1.432 -11.041 1.00 0.00 H new ATOM 150 N ILE A 8 -2.603 -5.297 -7.017 1.00 0.00 N ATOM 151 CA ILE A 8 -2.060 -5.992 -8.185 1.00 0.00 C ATOM 152 C ILE A 8 -1.214 -7.188 -7.753 1.00 0.00 C ATOM 153 O ILE A 8 -1.375 -8.291 -8.279 1.00 0.00 O ATOM 154 CB ILE A 8 -1.209 -5.037 -9.082 1.00 0.00 C ATOM 155 CG1 ILE A 8 -2.060 -3.906 -9.724 1.00 0.00 C ATOM 156 CG2 ILE A 8 -0.454 -5.821 -10.154 1.00 0.00 C ATOM 157 CD1 ILE A 8 -2.473 -4.148 -11.169 1.00 0.00 C ATOM 0 H ILE A 8 -2.222 -4.363 -6.866 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.906 -6.345 -8.774 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.484 -4.556 -8.426 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.959 -3.765 -9.124 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -1.495 -2.975 -9.675 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.130 -5.133 -10.764 1.00 0.00 H new ATOM 0 HG22 ILE A 8 0.213 -6.539 -9.677 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.166 -6.351 -10.786 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.062 -3.303 -11.525 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.583 -4.256 -11.789 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.070 -5.058 -11.229 1.00 0.00 H new ATOM 169 N THR A 9 -0.314 -6.964 -6.801 1.00 0.00 N ATOM 170 CA THR A 9 0.562 -8.028 -6.303 1.00 0.00 C ATOM 171 C THR A 9 0.159 -8.516 -4.915 1.00 0.00 C ATOM 172 O THR A 9 0.510 -9.623 -4.502 1.00 0.00 O ATOM 173 CB THR A 9 1.999 -7.539 -6.295 1.00 0.00 C ATOM 174 OG1 THR A 9 2.232 -6.625 -5.238 1.00 0.00 O ATOM 175 CG2 THR A 9 2.364 -6.860 -7.588 1.00 0.00 C ATOM 0 H THR A 9 -0.169 -6.057 -6.357 1.00 0.00 H new ATOM 0 HA THR A 9 0.463 -8.880 -6.976 1.00 0.00 H new ATOM 0 HB THR A 9 2.618 -8.426 -6.160 1.00 0.00 H new ATOM 0 HG1 THR A 9 1.772 -5.781 -5.428 1.00 0.00 H new ATOM 0 HG21 THR A 9 3.400 -6.524 -7.543 1.00 0.00 H new ATOM 0 HG22 THR A 9 2.246 -7.562 -8.414 1.00 0.00 H new ATOM 0 HG23 THR A 9 1.711 -6.002 -7.745 1.00 0.00 H new ATOM 183 N GLY A 10 -0.579 -7.677 -4.217 1.00 0.00 N ATOM 184 CA GLY A 10 -1.046 -7.988 -2.886 1.00 0.00 C ATOM 185 C GLY A 10 -0.096 -7.529 -1.783 1.00 0.00 C ATOM 186 O GLY A 10 -0.230 -7.960 -0.637 1.00 0.00 O ATOM 0 H GLY A 10 -0.871 -6.761 -4.558 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.019 -7.522 -2.733 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.192 -9.065 -2.803 1.00 0.00 H new ATOM 190 N LYS A 11 0.859 -6.648 -2.119 1.00 0.00 N ATOM 191 CA LYS A 11 1.815 -6.135 -1.152 1.00 0.00 C ATOM 192 C LYS A 11 1.223 -4.939 -0.417 1.00 0.00 C ATOM 193 O LYS A 11 0.225 -4.369 -0.862 1.00 0.00 O ATOM 194 CB LYS A 11 3.105 -5.783 -1.876 1.00 0.00 C ATOM 195 CG LYS A 11 3.827 -7.002 -2.440 1.00 0.00 C ATOM 196 CD LYS A 11 4.561 -7.799 -1.364 1.00 0.00 C ATOM 197 CE LYS A 11 5.247 -6.900 -0.344 1.00 0.00 C ATOM 198 NZ LYS A 11 6.551 -7.464 0.107 1.00 0.00 N ATOM 0 H LYS A 11 0.982 -6.280 -3.062 1.00 0.00 H new ATOM 0 HA LYS A 11 2.041 -6.892 -0.401 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.881 -5.092 -2.689 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.770 -5.261 -1.188 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.105 -7.649 -2.938 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.541 -6.679 -3.198 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.853 -8.451 -0.852 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.304 -8.442 -1.835 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.409 -5.914 -0.780 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.593 -6.764 0.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.986 -6.822 0.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.394 -8.393 0.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 7.185 -7.570 -0.711 1.00 0.00 H new ATOM 212 N ARG A 12 1.778 -4.606 0.749 1.00 0.00 N ATOM 213 CA ARG A 12 1.226 -3.549 1.552 1.00 0.00 C ATOM 214 C ARG A 12 2.141 -3.095 2.701 1.00 0.00 C ATOM 215 O ARG A 12 2.732 -3.925 3.395 1.00 0.00 O ATOM 216 CB ARG A 12 -0.058 -4.093 2.152 1.00 0.00 C ATOM 217 CG ARG A 12 0.117 -5.311 3.057 1.00 0.00 C ATOM 218 CD ARG A 12 0.507 -6.565 2.286 1.00 0.00 C ATOM 219 NE ARG A 12 1.905 -6.933 2.512 1.00 0.00 N ATOM 220 CZ ARG A 12 2.482 -8.030 2.015 1.00 0.00 C ATOM 221 NH1 ARG A 12 1.787 -8.878 1.260 1.00 0.00 N ATOM 222 NH2 ARG A 12 3.761 -8.280 2.272 1.00 0.00 N ATOM 0 H ARG A 12 2.603 -5.057 1.144 1.00 0.00 H new ATOM 0 HA ARG A 12 1.080 -2.677 0.914 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.538 -3.300 2.725 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.737 -4.356 1.341 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.881 -5.097 3.804 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.813 -5.495 3.595 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.139 -7.391 2.586 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.342 -6.402 1.221 1.00 0.00 H new ATOM 0 HE ARG A 12 2.475 -6.312 3.086 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.805 -8.693 1.057 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.237 -9.713 0.885 1.00 0.00 H new ATOM 0 HH21 ARG A 12 4.301 -7.634 2.848 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.203 -9.117 1.893 1.00 0.00 H new ATOM 236 N GLN A 13 2.210 -1.775 2.932 1.00 0.00 N ATOM 237 CA GLN A 13 2.987 -1.222 4.024 1.00 0.00 C ATOM 238 C GLN A 13 2.575 0.198 4.343 1.00 0.00 C ATOM 239 O GLN A 13 1.719 0.797 3.691 1.00 0.00 O ATOM 240 CB GLN A 13 4.484 -1.207 3.757 1.00 0.00 C ATOM 241 CG GLN A 13 4.954 -1.822 2.474 1.00 0.00 C ATOM 242 CD GLN A 13 5.479 -0.817 1.451 1.00 0.00 C ATOM 243 OE1 GLN A 13 6.637 -0.902 1.043 1.00 0.00 O ATOM 244 NE2 GLN A 13 4.652 0.141 1.022 1.00 0.00 N ATOM 0 H GLN A 13 1.729 -1.076 2.366 1.00 0.00 H new ATOM 0 HA GLN A 13 2.781 -1.886 4.864 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.821 -0.171 3.779 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.980 -1.721 4.580 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.742 -2.541 2.697 1.00 0.00 H new ATOM 0 HG3 GLN A 13 4.130 -2.379 2.029 1.00 0.00 H new ATOM 0 HE21 GLN A 13 3.697 0.187 1.378 1.00 0.00 H new ATOM 0 HE22 GLN A 13 4.976 0.826 0.339 1.00 0.00 H new ATOM 253 N PHE A 14 3.270 0.731 5.328 1.00 0.00 N ATOM 254 CA PHE A 14 3.096 2.109 5.765 1.00 0.00 C ATOM 255 C PHE A 14 3.873 3.021 4.829 1.00 0.00 C ATOM 256 O PHE A 14 3.666 4.235 4.806 1.00 0.00 O ATOM 257 CB PHE A 14 3.650 2.296 7.187 1.00 0.00 C ATOM 258 CG PHE A 14 3.108 3.508 7.860 1.00 0.00 C ATOM 259 CD1 PHE A 14 1.811 3.516 8.300 1.00 0.00 C ATOM 260 CD2 PHE A 14 3.885 4.636 8.037 1.00 0.00 C ATOM 261 CE1 PHE A 14 1.279 4.625 8.910 1.00 0.00 C ATOM 262 CE2 PHE A 14 3.365 5.756 8.646 1.00 0.00 C ATOM 263 CZ PHE A 14 2.057 5.750 9.083 1.00 0.00 C ATOM 0 H PHE A 14 3.978 0.219 5.854 1.00 0.00 H new ATOM 0 HA PHE A 14 2.033 2.350 5.755 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.411 1.416 7.784 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.737 2.365 7.143 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.198 2.637 8.165 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.909 4.640 7.695 1.00 0.00 H new ATOM 0 HE1 PHE A 14 0.255 4.616 9.253 1.00 0.00 H new ATOM 0 HE2 PHE A 14 3.978 6.635 8.781 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.643 6.626 9.560 1.00 0.00 H new ATOM 273 N GLU A 15 4.796 2.417 4.079 1.00 0.00 N ATOM 274 CA GLU A 15 5.637 3.131 3.173 1.00 0.00 C ATOM 275 C GLU A 15 5.086 3.175 1.786 1.00 0.00 C ATOM 276 O GLU A 15 4.022 2.640 1.471 1.00 0.00 O ATOM 277 CB GLU A 15 6.975 2.427 3.118 1.00 0.00 C ATOM 278 CG GLU A 15 8.151 3.338 3.328 1.00 0.00 C ATOM 279 CD GLU A 15 9.104 3.361 2.147 1.00 0.00 C ATOM 280 OE1 GLU A 15 9.967 2.462 2.063 1.00 0.00 O ATOM 281 OE2 GLU A 15 8.986 4.277 1.306 1.00 0.00 O ATOM 0 H GLU A 15 4.966 1.412 4.098 1.00 0.00 H new ATOM 0 HA GLU A 15 5.718 4.156 3.535 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.994 1.644 3.876 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.077 1.936 2.150 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.791 4.349 3.516 1.00 0.00 H new ATOM 0 HG3 GLU A 15 8.693 3.022 4.219 1.00 0.00 H new ATOM 288 N ARG A 16 5.897 3.771 0.963 1.00 0.00 N ATOM 289 CA ARG A 16 5.655 3.882 -0.437 1.00 0.00 C ATOM 290 C ARG A 16 5.831 2.502 -1.028 1.00 0.00 C ATOM 291 O ARG A 16 6.559 1.679 -0.468 1.00 0.00 O ATOM 292 CB ARG A 16 6.652 4.879 -1.008 1.00 0.00 C ATOM 293 CG ARG A 16 6.550 5.049 -2.498 1.00 0.00 C ATOM 294 CD ARG A 16 7.758 5.774 -3.071 1.00 0.00 C ATOM 295 NE ARG A 16 8.354 5.047 -4.191 1.00 0.00 N ATOM 296 CZ ARG A 16 9.167 3.994 -4.056 1.00 0.00 C ATOM 297 NH1 ARG A 16 9.491 3.536 -2.848 1.00 0.00 N ATOM 298 NH2 ARG A 16 9.660 3.396 -5.135 1.00 0.00 N ATOM 0 H ARG A 16 6.771 4.205 1.261 1.00 0.00 H new ATOM 0 HA ARG A 16 4.651 4.240 -0.667 1.00 0.00 H new ATOM 0 HB2 ARG A 16 6.500 5.846 -0.529 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.662 4.554 -0.756 1.00 0.00 H new ATOM 0 HG2 ARG A 16 6.457 4.071 -2.969 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.645 5.606 -2.739 1.00 0.00 H new ATOM 0 HD2 ARG A 16 7.460 6.769 -3.402 1.00 0.00 H new ATOM 0 HD3 ARG A 16 8.504 5.909 -2.288 1.00 0.00 H new ATOM 0 HE ARG A 16 8.136 5.363 -5.136 1.00 0.00 H new ATOM 0 HH11 ARG A 16 9.118 3.989 -2.014 1.00 0.00 H new ATOM 0 HH12 ARG A 16 10.112 2.732 -2.757 1.00 0.00 H new ATOM 0 HH21 ARG A 16 9.418 3.740 -6.064 1.00 0.00 H new ATOM 0 HH22 ARG A 16 10.280 2.593 -5.034 1.00 0.00 H new ATOM 312 N PRO A 17 5.140 2.209 -2.128 1.00 0.00 N ATOM 313 CA PRO A 17 5.148 0.941 -2.788 1.00 0.00 C ATOM 314 C PRO A 17 6.316 0.036 -2.495 1.00 0.00 C ATOM 315 O PRO A 17 7.480 0.434 -2.598 1.00 0.00 O ATOM 316 CB PRO A 17 5.168 1.367 -4.258 1.00 0.00 C ATOM 317 CG PRO A 17 4.622 2.766 -4.269 1.00 0.00 C ATOM 318 CD PRO A 17 4.225 3.062 -2.865 1.00 0.00 C ATOM 0 HA PRO A 17 4.305 0.333 -2.460 1.00 0.00 H new ATOM 0 HB2 PRO A 17 6.179 1.336 -4.664 1.00 0.00 H new ATOM 0 HB3 PRO A 17 4.559 0.701 -4.869 1.00 0.00 H new ATOM 0 HG2 PRO A 17 5.372 3.475 -4.620 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.768 2.846 -4.941 1.00 0.00 H new ATOM 0 HD2 PRO A 17 4.352 4.115 -2.615 1.00 0.00 H new ATOM 0 HD3 PRO A 17 3.182 2.812 -2.671 1.00 0.00 H new ATOM 326 N LYS A 18 5.981 -1.233 -2.252 1.00 0.00 N ATOM 327 CA LYS A 18 6.970 -2.250 -2.086 1.00 0.00 C ATOM 328 C LYS A 18 7.805 -2.264 -3.374 1.00 0.00 C ATOM 329 O LYS A 18 8.947 -2.723 -3.419 1.00 0.00 O ATOM 330 CB LYS A 18 6.270 -3.606 -1.834 1.00 0.00 C ATOM 331 CG LYS A 18 7.152 -4.800 -2.130 1.00 0.00 C ATOM 332 CD LYS A 18 6.576 -5.663 -3.240 1.00 0.00 C ATOM 333 CE LYS A 18 7.397 -5.558 -4.517 1.00 0.00 C ATOM 334 NZ LYS A 18 7.089 -6.659 -5.473 1.00 0.00 N ATOM 0 H LYS A 18 5.019 -1.562 -2.169 1.00 0.00 H new ATOM 0 HA LYS A 18 7.619 -2.062 -1.231 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.946 -3.652 -0.794 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.373 -3.664 -2.451 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.146 -4.456 -2.415 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.269 -5.399 -1.227 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.543 -6.702 -2.913 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.549 -5.359 -3.442 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.202 -4.598 -4.995 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.458 -5.580 -4.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.132 -6.296 -6.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.784 -7.424 -5.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.135 -7.027 -5.283 1.00 0.00 H new ATOM 348 N GLY A 19 7.177 -1.693 -4.398 1.00 0.00 N ATOM 349 CA GLY A 19 7.742 -1.533 -5.712 1.00 0.00 C ATOM 350 C GLY A 19 6.691 -1.668 -6.807 1.00 0.00 C ATOM 351 O GLY A 19 6.992 -2.254 -7.848 1.00 0.00 O ATOM 0 H GLY A 19 6.230 -1.321 -4.322 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.218 -0.555 -5.785 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.522 -2.279 -5.864 1.00 0.00 H new ATOM 355 N LEU A 20 5.445 -1.147 -6.601 1.00 0.00 N ATOM 356 CA LEU A 20 4.416 -1.303 -7.653 1.00 0.00 C ATOM 357 C LEU A 20 3.372 -0.185 -7.672 1.00 0.00 C ATOM 358 O LEU A 20 2.177 -0.452 -7.624 1.00 0.00 O ATOM 359 CB LEU A 20 3.713 -2.652 -7.499 1.00 0.00 C ATOM 360 CG LEU A 20 4.600 -3.904 -7.593 1.00 0.00 C ATOM 361 CD1 LEU A 20 4.292 -4.865 -6.458 1.00 0.00 C ATOM 362 CD2 LEU A 20 4.416 -4.586 -8.941 1.00 0.00 C ATOM 0 H LEU A 20 5.148 -0.645 -5.764 1.00 0.00 H new ATOM 0 HA LEU A 20 4.947 -1.248 -8.603 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.207 -2.664 -6.534 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.941 -2.723 -8.265 1.00 0.00 H new ATOM 0 HG LEU A 20 5.642 -3.596 -7.504 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.930 -5.745 -6.543 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.478 -4.372 -5.504 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.247 -5.169 -6.512 1.00 0.00 H new ATOM 0 HD21 LEU A 20 5.051 -5.470 -8.991 1.00 0.00 H new ATOM 0 HD22 LEU A 20 3.373 -4.881 -9.060 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.692 -3.896 -9.739 1.00 0.00 H new ATOM 374 N VAL A 21 3.855 1.061 -7.753 1.00 0.00 N ATOM 375 CA VAL A 21 3.061 2.317 -7.806 1.00 0.00 C ATOM 376 C VAL A 21 1.574 2.265 -8.228 1.00 0.00 C ATOM 377 O VAL A 21 0.793 3.147 -7.861 1.00 0.00 O ATOM 378 CB VAL A 21 3.695 3.183 -8.799 1.00 0.00 C ATOM 379 CG1 VAL A 21 4.935 3.887 -8.263 1.00 0.00 C ATOM 380 CG2 VAL A 21 3.968 2.320 -9.961 1.00 0.00 C ATOM 0 H VAL A 21 4.859 1.241 -7.786 1.00 0.00 H new ATOM 0 HA VAL A 21 3.054 2.642 -6.766 1.00 0.00 H new ATOM 0 HB VAL A 21 3.042 4.010 -9.078 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.363 4.516 -9.044 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.661 4.506 -7.408 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.670 3.144 -7.952 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.445 2.907 -10.746 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.630 1.507 -9.663 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.031 1.907 -10.335 1.00 0.00 H new ATOM 390 N LYS A 22 1.204 1.282 -9.005 1.00 0.00 N ATOM 391 CA LYS A 22 -0.170 1.135 -9.489 1.00 0.00 C ATOM 392 C LYS A 22 -0.812 -0.048 -8.801 1.00 0.00 C ATOM 393 O LYS A 22 -0.205 -1.108 -8.682 1.00 0.00 O ATOM 394 CB LYS A 22 -0.245 0.936 -11.002 1.00 0.00 C ATOM 395 CG LYS A 22 0.787 1.713 -11.812 1.00 0.00 C ATOM 396 CD LYS A 22 2.048 0.893 -12.053 1.00 0.00 C ATOM 397 CE LYS A 22 1.884 -0.053 -13.233 1.00 0.00 C ATOM 398 NZ LYS A 22 2.746 -1.261 -13.102 1.00 0.00 N ATOM 0 H LYS A 22 1.838 0.552 -9.329 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.699 2.059 -9.256 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -0.129 -0.126 -11.219 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -1.240 1.223 -11.341 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.354 2.004 -12.769 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.046 2.632 -11.286 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.888 1.562 -12.237 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.287 0.320 -11.157 1.00 0.00 H new ATOM 0 HE2 LYS A 22 0.841 -0.359 -13.311 1.00 0.00 H new ATOM 0 HE3 LYS A 22 2.132 0.471 -14.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.604 -1.880 -13.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.744 -0.972 -13.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 2.492 -1.776 -12.235 1.00 0.00 H new ATOM 412 N GLY A 23 -2.024 0.155 -8.328 1.00 0.00 N ATOM 413 CA GLY A 23 -2.721 -0.901 -7.589 1.00 0.00 C ATOM 414 C GLY A 23 -2.887 -0.520 -6.123 1.00 0.00 C ATOM 415 O GLY A 23 -3.718 -1.087 -5.413 1.00 0.00 O ATOM 0 H GLY A 23 -2.548 1.024 -8.434 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.699 -1.078 -8.036 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.162 -1.834 -7.665 1.00 0.00 H new ATOM 419 N TRP A 24 -2.058 0.435 -5.675 1.00 0.00 N ATOM 420 CA TRP A 24 -2.044 0.910 -4.311 1.00 0.00 C ATOM 421 C TRP A 24 -3.364 1.540 -3.877 1.00 0.00 C ATOM 422 O TRP A 24 -3.958 2.337 -4.605 1.00 0.00 O ATOM 423 CB TRP A 24 -0.903 1.917 -4.172 1.00 0.00 C ATOM 424 CG TRP A 24 0.431 1.292 -4.385 1.00 0.00 C ATOM 425 CD1 TRP A 24 1.304 1.544 -5.399 1.00 0.00 C ATOM 426 CD2 TRP A 24 1.031 0.273 -3.582 1.00 0.00 C ATOM 427 NE1 TRP A 24 2.401 0.753 -5.273 1.00 0.00 N ATOM 428 CE2 TRP A 24 2.260 -0.045 -4.176 1.00 0.00 C ATOM 429 CE3 TRP A 24 0.650 -0.403 -2.422 1.00 0.00 C ATOM 430 CZ2 TRP A 24 3.108 -1.014 -3.659 1.00 0.00 C ATOM 431 CZ3 TRP A 24 1.497 -1.370 -1.911 1.00 0.00 C ATOM 432 CH2 TRP A 24 2.708 -1.669 -2.533 1.00 0.00 C ATOM 0 H TRP A 24 -1.372 0.897 -6.272 1.00 0.00 H new ATOM 0 HA TRP A 24 -1.896 0.053 -3.655 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -1.043 2.723 -4.892 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -0.937 2.366 -3.180 1.00 0.00 H new ATOM 0 HD1 TRP A 24 1.147 2.266 -6.187 1.00 0.00 H new ATOM 0 HE1 TRP A 24 3.205 0.755 -5.901 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -0.286 -0.176 -1.934 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 4.052 -1.241 -4.132 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 1.215 -1.902 -1.015 1.00 0.00 H new ATOM 0 HH2 TRP A 24 3.343 -2.436 -2.114 1.00 0.00 H new ATOM 443 N GLU A 25 -3.794 1.188 -2.663 1.00 0.00 N ATOM 444 CA GLU A 25 -5.025 1.723 -2.088 1.00 0.00 C ATOM 445 C GLU A 25 -4.890 1.790 -0.574 1.00 0.00 C ATOM 446 O GLU A 25 -5.068 0.785 0.119 1.00 0.00 O ATOM 447 CB GLU A 25 -6.243 0.872 -2.475 1.00 0.00 C ATOM 448 CG GLU A 25 -6.847 1.254 -3.816 1.00 0.00 C ATOM 449 CD GLU A 25 -6.485 0.282 -4.928 1.00 0.00 C ATOM 450 OE1 GLU A 25 -6.726 -0.933 -4.761 1.00 0.00 O ATOM 451 OE2 GLU A 25 -5.964 0.738 -5.968 1.00 0.00 O ATOM 0 H GLU A 25 -3.302 0.530 -2.058 1.00 0.00 H new ATOM 0 HA GLU A 25 -5.183 2.725 -2.487 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -5.949 -0.177 -2.503 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -7.005 0.969 -1.701 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.932 1.300 -3.720 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -6.508 2.253 -4.090 1.00 0.00 H new ATOM 458 N LYS A 26 -4.548 2.974 -0.068 1.00 0.00 N ATOM 459 CA LYS A 26 -4.363 3.157 1.373 1.00 0.00 C ATOM 460 C LYS A 26 -5.663 2.788 2.110 1.00 0.00 C ATOM 461 O LYS A 26 -6.756 3.159 1.677 1.00 0.00 O ATOM 462 CB LYS A 26 -3.902 4.634 1.698 1.00 0.00 C ATOM 463 CG LYS A 26 -3.979 5.057 3.170 1.00 0.00 C ATOM 464 CD LYS A 26 -3.656 6.533 3.330 1.00 0.00 C ATOM 465 CE LYS A 26 -4.925 7.387 3.318 1.00 0.00 C ATOM 466 NZ LYS A 26 -4.630 8.824 3.571 1.00 0.00 N ATOM 0 H LYS A 26 -4.394 3.814 -0.627 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.572 2.494 1.722 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.873 4.754 1.360 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.512 5.321 1.111 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.977 4.855 3.558 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.281 4.462 3.760 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.119 6.690 4.265 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.994 6.851 2.525 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.423 7.283 2.354 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.617 7.020 4.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.516 9.368 3.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.178 8.927 4.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.990 9.182 2.834 1.00 0.00 H new ATOM 480 N ARG A 27 -5.534 2.029 3.209 1.00 0.00 N ATOM 481 CA ARG A 27 -6.697 1.581 3.984 1.00 0.00 C ATOM 482 C ARG A 27 -6.578 1.967 5.447 1.00 0.00 C ATOM 483 O ARG A 27 -5.492 1.964 6.030 1.00 0.00 O ATOM 484 CB ARG A 27 -6.903 0.033 3.847 1.00 0.00 C ATOM 485 CG ARG A 27 -7.440 -0.681 5.090 1.00 0.00 C ATOM 486 CD ARG A 27 -7.040 -2.155 5.151 1.00 0.00 C ATOM 487 NE ARG A 27 -6.482 -2.642 3.887 1.00 0.00 N ATOM 488 CZ ARG A 27 -7.121 -3.456 3.038 1.00 0.00 C ATOM 489 NH1 ARG A 27 -8.362 -3.870 3.290 1.00 0.00 N ATOM 490 NH2 ARG A 27 -6.515 -3.851 1.924 1.00 0.00 N ATOM 0 H ARG A 27 -4.637 1.714 3.579 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.571 2.086 3.572 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.589 -0.151 3.021 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -5.949 -0.419 3.576 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -7.072 -0.173 5.981 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -8.527 -0.604 5.105 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -6.307 -2.296 5.945 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -7.913 -2.754 5.413 1.00 0.00 H new ATOM 0 HE ARG A 27 -5.541 -2.340 3.636 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -8.838 -3.567 4.140 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -8.836 -4.490 2.633 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.567 -3.534 1.719 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -6.997 -4.471 1.274 1.00 0.00 H new ATOM 504 N TRP A 28 -7.728 2.283 6.026 1.00 0.00 N ATOM 505 CA TRP A 28 -7.808 2.660 7.432 1.00 0.00 C ATOM 506 C TRP A 28 -7.606 1.433 8.320 1.00 0.00 C ATOM 507 O TRP A 28 -8.313 0.433 8.186 1.00 0.00 O ATOM 508 CB TRP A 28 -9.158 3.318 7.740 1.00 0.00 C ATOM 509 CG TRP A 28 -9.292 3.802 9.153 1.00 0.00 C ATOM 510 CD1 TRP A 28 -10.401 3.708 9.936 1.00 0.00 C ATOM 511 CD2 TRP A 28 -8.294 4.458 9.949 1.00 0.00 C ATOM 512 NE1 TRP A 28 -10.161 4.254 11.167 1.00 0.00 N ATOM 513 CE2 TRP A 28 -8.874 4.723 11.203 1.00 0.00 C ATOM 514 CE3 TRP A 28 -6.969 4.843 9.727 1.00 0.00 C ATOM 515 CZ2 TRP A 28 -8.177 5.356 12.229 1.00 0.00 C ATOM 516 CZ3 TRP A 28 -6.278 5.471 10.745 1.00 0.00 C ATOM 517 CH2 TRP A 28 -6.882 5.721 11.983 1.00 0.00 C ATOM 0 H TRP A 28 -8.625 2.286 5.540 1.00 0.00 H new ATOM 0 HA TRP A 28 -7.017 3.381 7.640 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -9.303 4.160 7.063 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -9.955 2.603 7.535 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -11.337 3.265 9.629 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -10.832 4.304 11.934 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.494 4.653 8.776 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -8.642 5.552 13.184 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -5.254 5.774 10.583 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -6.314 6.212 12.759 1.00 0.00 H new ATOM 528 N ASP A 29 -6.636 1.524 9.223 1.00 0.00 N ATOM 529 CA ASP A 29 -6.327 0.425 10.144 1.00 0.00 C ATOM 530 C ASP A 29 -6.666 0.805 11.588 1.00 0.00 C ATOM 531 O ASP A 29 -6.731 -0.108 12.438 1.00 0.00 O ATOM 532 CB ASP A 29 -4.846 0.016 10.033 1.00 0.00 C ATOM 533 CG ASP A 29 -4.589 -1.382 10.561 1.00 0.00 C ATOM 534 OD1 ASP A 29 -4.936 -2.356 9.859 1.00 0.00 O ATOM 535 OD2 ASP A 29 -4.039 -1.503 11.676 1.00 0.00 O ATOM 536 OXT ASP A 29 -6.870 2.010 11.858 1.00 0.00 O ATOM 0 H ASP A 29 -6.046 2.348 9.341 1.00 0.00 H new ATOM 0 HA ASP A 29 -6.944 -0.428 9.861 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -4.535 0.070 8.990 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -4.233 0.728 10.586 1.00 0.00 H new