USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 269 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= 0.659 K(o=1.8,f=-3.6!) USER MOD Set 1.2: A 9 THR OG1 : rot -74:sc= 1.18 USER MOD Single : A 1 ARG N :NH3+ 161:sc= 0.602 (180deg=0.265) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= -2.43! C(o=-2.4!,f=-9.5!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.00337) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -4.264 4.023 11.766 1.00 0.00 N ATOM 2 CA ARG A 1 -3.064 4.376 10.953 1.00 0.00 C ATOM 3 C ARG A 1 -3.321 4.185 9.462 1.00 0.00 C ATOM 4 O ARG A 1 -4.339 3.628 9.059 1.00 0.00 O ATOM 5 CB ARG A 1 -1.886 3.496 11.401 1.00 0.00 C ATOM 6 CG ARG A 1 -0.935 4.161 12.391 1.00 0.00 C ATOM 7 CD ARG A 1 0.170 3.209 12.823 1.00 0.00 C ATOM 8 NE ARG A 1 0.543 3.398 14.225 1.00 0.00 N ATOM 9 CZ ARG A 1 1.674 2.939 14.768 1.00 0.00 C ATOM 10 NH1 ARG A 1 2.550 2.257 14.034 1.00 0.00 N ATOM 11 NH2 ARG A 1 1.928 3.163 16.053 1.00 0.00 N ATOM 0 H1 ARG A 1 -3.978 3.851 12.751 1.00 0.00 H new ATOM 0 H2 ARG A 1 -4.947 4.807 11.736 1.00 0.00 H new ATOM 0 H3 ARG A 1 -4.705 3.165 11.379 1.00 0.00 H new ATOM 0 HA ARG A 1 -2.831 5.429 11.112 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -2.281 2.586 11.853 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -1.319 3.195 10.520 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -0.496 5.049 11.936 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -1.493 4.495 13.266 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -0.158 2.181 12.671 1.00 0.00 H new ATOM 0 HD3 ARG A 1 1.046 3.361 12.192 1.00 0.00 H new ATOM 0 HE ARG A 1 -0.101 3.913 14.826 1.00 0.00 H new ATOM 0 HH11 ARG A 1 2.361 2.081 13.047 1.00 0.00 H new ATOM 0 HH12 ARG A 1 3.411 1.911 14.458 1.00 0.00 H new ATOM 0 HH21 ARG A 1 1.260 3.684 16.622 1.00 0.00 H new ATOM 0 HH22 ARG A 1 2.791 2.814 16.471 1.00 0.00 H new ATOM 27 N TRP A 2 -2.391 4.673 8.648 1.00 0.00 N ATOM 28 CA TRP A 2 -2.510 4.583 7.199 1.00 0.00 C ATOM 29 C TRP A 2 -1.465 3.644 6.597 1.00 0.00 C ATOM 30 O TRP A 2 -0.379 3.469 7.148 1.00 0.00 O ATOM 31 CB TRP A 2 -2.348 5.973 6.591 1.00 0.00 C ATOM 32 CG TRP A 2 -3.494 6.889 6.842 1.00 0.00 C ATOM 33 CD1 TRP A 2 -3.472 8.031 7.568 1.00 0.00 C ATOM 34 CD2 TRP A 2 -4.820 6.745 6.354 1.00 0.00 C ATOM 35 NE1 TRP A 2 -4.718 8.614 7.572 1.00 0.00 N ATOM 36 CE2 TRP A 2 -5.567 7.836 6.828 1.00 0.00 C ATOM 37 CE3 TRP A 2 -5.440 5.791 5.563 1.00 0.00 C ATOM 38 CZ2 TRP A 2 -6.917 7.995 6.529 1.00 0.00 C ATOM 39 CZ3 TRP A 2 -6.780 5.943 5.262 1.00 0.00 C ATOM 40 CH2 TRP A 2 -7.507 7.040 5.745 1.00 0.00 C ATOM 0 H TRP A 2 -1.542 5.137 8.971 1.00 0.00 H new ATOM 0 HA TRP A 2 -3.496 4.178 6.970 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.441 6.427 6.989 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -2.208 5.872 5.515 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -2.602 8.427 8.071 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -4.968 9.480 8.049 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -4.885 4.943 5.188 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -7.478 8.840 6.901 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -7.274 5.206 4.646 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -8.553 7.134 5.494 1.00 0.00 H new ATOM 51 N PHE A 3 -1.795 3.075 5.439 1.00 0.00 N ATOM 52 CA PHE A 3 -0.884 2.182 4.722 1.00 0.00 C ATOM 53 C PHE A 3 -1.320 2.027 3.268 1.00 0.00 C ATOM 54 O PHE A 3 -2.162 2.785 2.799 1.00 0.00 O ATOM 55 CB PHE A 3 -0.718 0.829 5.439 1.00 0.00 C ATOM 56 CG PHE A 3 -1.961 0.012 5.642 1.00 0.00 C ATOM 57 CD1 PHE A 3 -3.042 0.484 6.368 1.00 0.00 C ATOM 58 CD2 PHE A 3 -2.031 -1.259 5.091 1.00 0.00 C ATOM 59 CE1 PHE A 3 -4.169 -0.302 6.536 1.00 0.00 C ATOM 60 CE2 PHE A 3 -3.148 -2.046 5.257 1.00 0.00 C ATOM 61 CZ PHE A 3 -4.222 -1.567 5.980 1.00 0.00 C ATOM 0 H PHE A 3 -2.692 3.217 4.974 1.00 0.00 H new ATOM 0 HA PHE A 3 0.106 2.639 4.719 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -0.006 0.229 4.872 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -0.271 1.015 6.415 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -3.005 1.471 6.805 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -1.195 -1.638 4.522 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.008 0.073 7.102 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -3.184 -3.034 4.823 1.00 0.00 H new ATOM 0 HZ PHE A 3 -5.102 -2.179 6.111 1.00 0.00 H new ATOM 71 N TYR A 4 -0.689 1.110 2.537 1.00 0.00 N ATOM 72 CA TYR A 4 -0.944 0.927 1.140 1.00 0.00 C ATOM 73 C TYR A 4 -1.116 -0.540 0.794 1.00 0.00 C ATOM 74 O TYR A 4 -0.360 -1.388 1.270 1.00 0.00 O ATOM 75 CB TYR A 4 0.258 1.491 0.406 1.00 0.00 C ATOM 76 CG TYR A 4 0.799 2.757 1.024 1.00 0.00 C ATOM 77 CD1 TYR A 4 1.583 2.711 2.172 1.00 0.00 C ATOM 78 CD2 TYR A 4 0.515 3.993 0.474 1.00 0.00 C ATOM 79 CE1 TYR A 4 2.069 3.849 2.747 1.00 0.00 C ATOM 80 CE2 TYR A 4 0.999 5.150 1.048 1.00 0.00 C ATOM 81 CZ TYR A 4 1.779 5.075 2.187 1.00 0.00 C ATOM 82 OH TYR A 4 2.264 6.226 2.764 1.00 0.00 O ATOM 0 H TYR A 4 0.016 0.477 2.915 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.868 1.431 0.856 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.047 0.740 0.386 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -0.019 1.691 -0.629 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.812 1.754 2.618 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -0.093 4.053 -0.416 1.00 0.00 H new ATOM 0 HE1 TYR A 4 2.678 3.790 3.637 1.00 0.00 H new ATOM 0 HE2 TYR A 4 0.770 6.110 0.610 1.00 0.00 H new ATOM 0 HH TYR A 4 1.968 7.002 2.244 1.00 0.00 H new ATOM 92 N PHE A 5 -2.103 -0.835 -0.042 1.00 0.00 N ATOM 93 CA PHE A 5 -2.348 -2.205 -0.451 1.00 0.00 C ATOM 94 C PHE A 5 -2.297 -2.359 -1.953 1.00 0.00 C ATOM 95 O PHE A 5 -3.033 -1.692 -2.672 1.00 0.00 O ATOM 96 CB PHE A 5 -3.707 -2.688 0.026 1.00 0.00 C ATOM 97 CG PHE A 5 -3.933 -4.146 -0.275 1.00 0.00 C ATOM 98 CD1 PHE A 5 -3.038 -5.113 0.160 1.00 0.00 C ATOM 99 CD2 PHE A 5 -5.024 -4.546 -1.029 1.00 0.00 C ATOM 100 CE1 PHE A 5 -3.233 -6.441 -0.151 1.00 0.00 C ATOM 101 CE2 PHE A 5 -5.224 -5.870 -1.336 1.00 0.00 C ATOM 102 CZ PHE A 5 -4.328 -6.815 -0.899 1.00 0.00 C ATOM 0 H PHE A 5 -2.740 -0.148 -0.445 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.558 -2.804 0.003 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.792 -2.524 1.100 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.488 -2.096 -0.450 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -2.180 -4.822 0.748 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.728 -3.806 -1.381 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.530 -7.186 0.190 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -6.083 -6.167 -1.919 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.483 -7.856 -1.143 1.00 0.00 H new ATOM 112 N ASN A 6 -1.469 -3.275 -2.424 1.00 0.00 N ATOM 113 CA ASN A 6 -1.374 -3.526 -3.838 1.00 0.00 C ATOM 114 C ASN A 6 -2.165 -4.784 -4.166 1.00 0.00 C ATOM 115 O ASN A 6 -1.814 -5.879 -3.740 1.00 0.00 O ATOM 116 CB ASN A 6 0.097 -3.663 -4.257 1.00 0.00 C ATOM 117 CG ASN A 6 0.224 -3.906 -5.754 1.00 0.00 C ATOM 118 OD1 ASN A 6 0.789 -4.906 -6.186 1.00 0.00 O ATOM 119 ND2 ASN A 6 -0.311 -2.975 -6.559 1.00 0.00 N ATOM 0 H ASN A 6 -0.858 -3.851 -1.845 1.00 0.00 H new ATOM 0 HA ASN A 6 -1.794 -2.689 -4.396 1.00 0.00 H new ATOM 0 HB2 ASN A 6 0.641 -2.758 -3.986 1.00 0.00 H new ATOM 0 HB3 ASN A 6 0.558 -4.487 -3.712 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -0.257 -3.084 -7.572 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -0.772 -2.158 -6.158 1.00 0.00 H new ATOM 126 N ARG A 7 -3.258 -4.599 -4.893 1.00 0.00 N ATOM 127 CA ARG A 7 -4.149 -5.696 -5.261 1.00 0.00 C ATOM 128 C ARG A 7 -3.550 -6.615 -6.329 1.00 0.00 C ATOM 129 O ARG A 7 -3.955 -7.772 -6.455 1.00 0.00 O ATOM 130 CB ARG A 7 -5.465 -5.121 -5.760 1.00 0.00 C ATOM 131 CG ARG A 7 -5.423 -4.719 -7.212 1.00 0.00 C ATOM 132 CD ARG A 7 -6.819 -4.572 -7.814 1.00 0.00 C ATOM 133 NE ARG A 7 -6.755 -4.255 -9.257 1.00 0.00 N ATOM 134 CZ ARG A 7 -7.798 -3.819 -9.968 1.00 0.00 C ATOM 135 NH1 ARG A 7 -8.987 -3.654 -9.394 1.00 0.00 N ATOM 136 NH2 ARG A 7 -7.650 -3.548 -11.261 1.00 0.00 N ATOM 0 H ARG A 7 -3.553 -3.688 -5.244 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.305 -6.305 -4.371 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -6.254 -5.859 -5.616 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.727 -4.252 -5.156 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.886 -3.775 -7.310 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -4.863 -5.464 -7.777 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.379 -5.496 -7.668 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.361 -3.784 -7.291 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.863 -4.376 -9.737 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -9.108 -3.861 -8.403 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -9.778 -3.320 -9.945 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.742 -3.673 -11.708 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -8.445 -3.215 -11.806 1.00 0.00 H new ATOM 150 N ILE A 8 -2.604 -6.090 -7.105 1.00 0.00 N ATOM 151 CA ILE A 8 -1.973 -6.863 -8.177 1.00 0.00 C ATOM 152 C ILE A 8 -1.049 -7.941 -7.604 1.00 0.00 C ATOM 153 O ILE A 8 -1.132 -9.106 -7.995 1.00 0.00 O ATOM 154 CB ILE A 8 -1.165 -5.945 -9.148 1.00 0.00 C ATOM 155 CG1 ILE A 8 -2.071 -4.928 -9.894 1.00 0.00 C ATOM 156 CG2 ILE A 8 -0.349 -6.777 -10.138 1.00 0.00 C ATOM 157 CD1 ILE A 8 -2.439 -5.314 -11.319 1.00 0.00 C ATOM 0 H ILE A 8 -2.257 -5.135 -7.013 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.775 -7.341 -8.740 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.476 -5.366 -8.533 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.989 -4.795 -9.322 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -1.566 -3.962 -9.915 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.204 -6.113 -10.802 1.00 0.00 H new ATOM 0 HG22 ILE A 8 0.351 -7.409 -9.592 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.020 -7.403 -10.727 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.073 -4.541 -11.753 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.532 -5.416 -11.914 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.977 -6.262 -11.312 1.00 0.00 H new ATOM 169 N THR A 9 -0.175 -7.546 -6.681 1.00 0.00 N ATOM 170 CA THR A 9 0.763 -8.482 -6.055 1.00 0.00 C ATOM 171 C THR A 9 0.266 -8.955 -4.693 1.00 0.00 C ATOM 172 O THR A 9 0.688 -9.995 -4.184 1.00 0.00 O ATOM 173 CB THR A 9 2.134 -7.831 -5.920 1.00 0.00 C ATOM 174 OG1 THR A 9 2.139 -6.835 -4.908 1.00 0.00 O ATOM 175 CG2 THR A 9 2.584 -7.189 -7.207 1.00 0.00 C ATOM 0 H THR A 9 -0.095 -6.585 -6.348 1.00 0.00 H new ATOM 0 HA THR A 9 0.840 -9.359 -6.698 1.00 0.00 H new ATOM 0 HB THR A 9 2.821 -8.635 -5.656 1.00 0.00 H new ATOM 0 HG1 THR A 9 1.669 -6.038 -5.231 1.00 0.00 H new ATOM 0 HG21 THR A 9 3.566 -6.738 -7.065 1.00 0.00 H new ATOM 0 HG22 THR A 9 2.642 -7.945 -7.990 1.00 0.00 H new ATOM 0 HG23 THR A 9 1.870 -6.419 -7.499 1.00 0.00 H new ATOM 183 N GLY A 10 -0.632 -8.173 -4.125 1.00 0.00 N ATOM 184 CA GLY A 10 -1.209 -8.473 -2.830 1.00 0.00 C ATOM 185 C GLY A 10 -0.311 -8.068 -1.665 1.00 0.00 C ATOM 186 O GLY A 10 -0.504 -8.539 -0.546 1.00 0.00 O ATOM 0 H GLY A 10 -0.981 -7.313 -4.548 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.166 -7.960 -2.738 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.413 -9.542 -2.769 1.00 0.00 H new ATOM 190 N LYS A 11 0.674 -7.198 -1.925 1.00 0.00 N ATOM 191 CA LYS A 11 1.591 -6.737 -0.913 1.00 0.00 C ATOM 192 C LYS A 11 1.069 -5.446 -0.279 1.00 0.00 C ATOM 193 O LYS A 11 0.189 -4.787 -0.835 1.00 0.00 O ATOM 194 CB LYS A 11 2.961 -6.555 -1.565 1.00 0.00 C ATOM 195 CG LYS A 11 3.594 -7.854 -2.040 1.00 0.00 C ATOM 196 CD LYS A 11 4.276 -8.587 -0.905 1.00 0.00 C ATOM 197 CE LYS A 11 5.774 -8.325 -0.885 1.00 0.00 C ATOM 198 NZ LYS A 11 6.523 -9.303 -1.723 1.00 0.00 N ATOM 0 H LYS A 11 0.845 -6.802 -2.849 1.00 0.00 H new ATOM 0 HA LYS A 11 1.682 -7.464 -0.106 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.862 -5.879 -2.414 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.631 -6.075 -0.852 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.828 -8.494 -2.479 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.320 -7.641 -2.825 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.839 -8.275 0.044 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.095 -9.657 -1.003 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.970 -7.315 -1.244 1.00 0.00 H new ATOM 0 HE3 LYS A 11 6.137 -8.374 0.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.540 -9.089 -1.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.357 -10.265 -1.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.196 -9.239 -2.708 1.00 0.00 H new ATOM 212 N ARG A 12 1.560 -5.127 0.919 1.00 0.00 N ATOM 213 CA ARG A 12 1.100 -3.987 1.654 1.00 0.00 C ATOM 214 C ARG A 12 2.024 -3.658 2.842 1.00 0.00 C ATOM 215 O ARG A 12 2.557 -4.562 3.489 1.00 0.00 O ATOM 216 CB ARG A 12 -0.283 -4.347 2.183 1.00 0.00 C ATOM 217 CG ARG A 12 -0.275 -5.181 3.455 1.00 0.00 C ATOM 218 CD ARG A 12 0.379 -6.550 3.265 1.00 0.00 C ATOM 219 NE ARG A 12 -0.396 -7.441 2.365 1.00 0.00 N ATOM 220 CZ ARG A 12 -0.719 -8.705 2.667 1.00 0.00 C ATOM 221 NH1 ARG A 12 -0.303 -9.265 3.802 1.00 0.00 N ATOM 222 NH2 ARG A 12 -1.457 -9.418 1.823 1.00 0.00 N ATOM 0 H ARG A 12 2.288 -5.663 1.392 1.00 0.00 H new ATOM 0 HA ARG A 12 1.086 -3.111 1.006 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.837 -3.427 2.370 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.823 -4.893 1.409 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.254 -4.637 4.237 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.300 -5.318 3.800 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.381 -6.415 2.859 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.491 -7.032 4.236 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.700 -7.069 1.465 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.270 -8.730 4.455 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.557 -10.229 4.018 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.776 -9.002 0.948 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.705 -10.381 2.050 1.00 0.00 H new ATOM 236 N GLN A 13 2.194 -2.369 3.140 1.00 0.00 N ATOM 237 CA GLN A 13 3.018 -1.936 4.258 1.00 0.00 C ATOM 238 C GLN A 13 2.705 -0.519 4.677 1.00 0.00 C ATOM 239 O GLN A 13 1.811 0.135 4.144 1.00 0.00 O ATOM 240 CB GLN A 13 4.494 -2.014 3.936 1.00 0.00 C ATOM 241 CG GLN A 13 4.838 -2.196 2.498 1.00 0.00 C ATOM 242 CD GLN A 13 4.545 -0.928 1.687 1.00 0.00 C ATOM 243 OE1 GLN A 13 3.554 -0.249 1.953 1.00 0.00 O ATOM 244 NE2 GLN A 13 5.360 -0.581 0.692 1.00 0.00 N ATOM 0 H GLN A 13 1.767 -1.606 2.616 1.00 0.00 H new ATOM 0 HA GLN A 13 2.784 -2.619 5.074 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.972 -1.101 4.291 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.926 -2.841 4.500 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.893 -2.454 2.405 1.00 0.00 H new ATOM 0 HG3 GLN A 13 4.269 -3.031 2.089 1.00 0.00 H new ATOM 0 HE21 GLN A 13 6.179 -1.152 0.481 1.00 0.00 H new ATOM 0 HE22 GLN A 13 5.165 0.255 0.142 1.00 0.00 H new ATOM 253 N PHE A 14 3.507 -0.055 5.613 1.00 0.00 N ATOM 254 CA PHE A 14 3.400 1.310 6.123 1.00 0.00 C ATOM 255 C PHE A 14 4.284 2.239 5.317 1.00 0.00 C ATOM 256 O PHE A 14 4.218 3.460 5.473 1.00 0.00 O ATOM 257 CB PHE A 14 3.781 1.404 7.604 1.00 0.00 C ATOM 258 CG PHE A 14 2.831 2.261 8.377 1.00 0.00 C ATOM 259 CD1 PHE A 14 1.654 1.730 8.864 1.00 0.00 C ATOM 260 CD2 PHE A 14 3.097 3.601 8.594 1.00 0.00 C ATOM 261 CE1 PHE A 14 0.765 2.508 9.553 1.00 0.00 C ATOM 262 CE2 PHE A 14 2.209 4.390 9.281 1.00 0.00 C ATOM 263 CZ PHE A 14 1.039 3.844 9.763 1.00 0.00 C ATOM 0 H PHE A 14 4.250 -0.605 6.044 1.00 0.00 H new ATOM 0 HA PHE A 14 2.356 1.609 6.025 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.800 0.404 8.037 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.789 1.809 7.693 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.432 0.686 8.699 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.014 4.031 8.219 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.150 2.077 9.932 1.00 0.00 H new ATOM 0 HE2 PHE A 14 2.426 5.435 9.443 1.00 0.00 H new ATOM 0 HZ PHE A 14 0.337 4.461 10.305 1.00 0.00 H new ATOM 273 N GLU A 15 5.112 1.661 4.452 1.00 0.00 N ATOM 274 CA GLU A 15 5.993 2.430 3.637 1.00 0.00 C ATOM 275 C GLU A 15 5.371 2.766 2.320 1.00 0.00 C ATOM 276 O GLU A 15 4.277 2.326 1.973 1.00 0.00 O ATOM 277 CB GLU A 15 7.242 1.634 3.366 1.00 0.00 C ATOM 278 CG GLU A 15 8.510 2.374 3.684 1.00 0.00 C ATOM 279 CD GLU A 15 9.407 2.563 2.476 1.00 0.00 C ATOM 280 OE1 GLU A 15 10.147 1.617 2.130 1.00 0.00 O ATOM 281 OE2 GLU A 15 9.369 3.656 1.873 1.00 0.00 O ATOM 0 H GLU A 15 5.177 0.653 4.311 1.00 0.00 H new ATOM 0 HA GLU A 15 6.217 3.353 4.172 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.211 0.715 3.952 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.256 1.342 2.316 1.00 0.00 H new ATOM 0 HG2 GLU A 15 8.260 3.350 4.099 1.00 0.00 H new ATOM 0 HG3 GLU A 15 9.057 1.831 4.454 1.00 0.00 H new ATOM 288 N ARG A 16 6.154 3.483 1.575 1.00 0.00 N ATOM 289 CA ARG A 16 5.827 3.862 0.229 1.00 0.00 C ATOM 290 C ARG A 16 5.454 2.581 -0.498 1.00 0.00 C ATOM 291 O ARG A 16 6.014 1.541 -0.182 1.00 0.00 O ATOM 292 CB ARG A 16 7.055 4.531 -0.365 1.00 0.00 C ATOM 293 CG ARG A 16 6.976 4.739 -1.850 1.00 0.00 C ATOM 294 CD ARG A 16 8.328 5.121 -2.430 1.00 0.00 C ATOM 295 NE ARG A 16 8.590 6.557 -2.320 1.00 0.00 N ATOM 296 CZ ARG A 16 9.723 7.143 -2.717 1.00 0.00 C ATOM 297 NH1 ARG A 16 10.701 6.423 -3.262 1.00 0.00 N ATOM 298 NH2 ARG A 16 9.876 8.455 -2.568 1.00 0.00 N ATOM 0 H ARG A 16 7.060 3.831 1.890 1.00 0.00 H new ATOM 0 HA ARG A 16 4.996 4.563 0.158 1.00 0.00 H new ATOM 0 HB2 ARG A 16 7.201 5.496 0.120 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.932 3.925 -0.139 1.00 0.00 H new ATOM 0 HG2 ARG A 16 6.618 3.827 -2.328 1.00 0.00 H new ATOM 0 HG3 ARG A 16 6.250 5.521 -2.071 1.00 0.00 H new ATOM 0 HD2 ARG A 16 9.113 4.569 -1.912 1.00 0.00 H new ATOM 0 HD3 ARG A 16 8.369 4.825 -3.478 1.00 0.00 H new ATOM 0 HE ARG A 16 7.863 7.147 -1.915 1.00 0.00 H new ATOM 0 HH11 ARG A 16 10.588 5.416 -3.379 1.00 0.00 H new ATOM 0 HH12 ARG A 16 11.563 6.878 -3.562 1.00 0.00 H new ATOM 0 HH21 ARG A 16 9.129 9.011 -2.151 1.00 0.00 H new ATOM 0 HH22 ARG A 16 10.740 8.905 -2.870 1.00 0.00 H new ATOM 312 N PRO A 17 4.493 2.607 -1.437 1.00 0.00 N ATOM 313 CA PRO A 17 4.031 1.415 -2.124 1.00 0.00 C ATOM 314 C PRO A 17 5.152 0.438 -2.363 1.00 0.00 C ATOM 315 O PRO A 17 6.239 0.844 -2.774 1.00 0.00 O ATOM 316 CB PRO A 17 3.443 1.944 -3.440 1.00 0.00 C ATOM 317 CG PRO A 17 3.434 3.437 -3.317 1.00 0.00 C ATOM 318 CD PRO A 17 3.757 3.766 -1.889 1.00 0.00 C ATOM 0 HA PRO A 17 3.299 0.858 -1.540 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.044 1.626 -4.292 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.436 1.559 -3.600 1.00 0.00 H new ATOM 0 HG2 PRO A 17 4.166 3.883 -3.990 1.00 0.00 H new ATOM 0 HG3 PRO A 17 2.460 3.840 -3.594 1.00 0.00 H new ATOM 0 HD2 PRO A 17 4.352 4.676 -1.811 1.00 0.00 H new ATOM 0 HD3 PRO A 17 2.854 3.924 -1.299 1.00 0.00 H new ATOM 326 N LYS A 18 4.884 -0.843 -2.092 1.00 0.00 N ATOM 327 CA LYS A 18 5.882 -1.910 -2.293 1.00 0.00 C ATOM 328 C LYS A 18 6.164 -2.022 -3.791 1.00 0.00 C ATOM 329 O LYS A 18 5.965 -3.062 -4.423 1.00 0.00 O ATOM 330 CB LYS A 18 5.421 -3.277 -1.722 1.00 0.00 C ATOM 331 CG LYS A 18 6.498 -4.027 -0.952 1.00 0.00 C ATOM 332 CD LYS A 18 7.892 -3.767 -1.507 1.00 0.00 C ATOM 333 CE LYS A 18 8.906 -4.759 -0.956 1.00 0.00 C ATOM 334 NZ LYS A 18 9.363 -4.387 0.412 1.00 0.00 N ATOM 0 H LYS A 18 3.987 -1.171 -1.733 1.00 0.00 H new ATOM 0 HA LYS A 18 6.788 -1.645 -1.747 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.567 -3.114 -1.065 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.075 -3.903 -2.544 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.465 -3.730 0.096 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.289 -5.096 -0.987 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.870 -3.834 -2.595 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.201 -2.752 -1.256 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.463 -5.755 -0.932 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.765 -4.808 -1.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 10.053 -5.088 0.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 9.809 -3.448 0.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.547 -4.365 1.057 1.00 0.00 H new ATOM 348 N GLY A 19 6.610 -0.899 -4.328 1.00 0.00 N ATOM 349 CA GLY A 19 6.916 -0.763 -5.728 1.00 0.00 C ATOM 350 C GLY A 19 6.519 0.596 -6.332 1.00 0.00 C ATOM 351 O GLY A 19 6.786 0.810 -7.516 1.00 0.00 O ATOM 0 H GLY A 19 6.770 -0.048 -3.789 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.986 -0.912 -5.871 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.407 -1.555 -6.278 1.00 0.00 H new ATOM 355 N LEU A 20 5.889 1.536 -5.559 1.00 0.00 N ATOM 356 CA LEU A 20 5.506 2.841 -6.136 1.00 0.00 C ATOM 357 C LEU A 20 4.758 2.643 -7.456 1.00 0.00 C ATOM 358 O LEU A 20 5.116 3.201 -8.497 1.00 0.00 O ATOM 359 CB LEU A 20 6.767 3.689 -6.351 1.00 0.00 C ATOM 360 CG LEU A 20 6.883 5.016 -5.576 1.00 0.00 C ATOM 361 CD1 LEU A 20 8.312 5.535 -5.658 1.00 0.00 C ATOM 362 CD2 LEU A 20 5.919 6.068 -6.124 1.00 0.00 C ATOM 0 H LEU A 20 5.649 1.412 -4.576 1.00 0.00 H new ATOM 0 HA LEU A 20 4.839 3.359 -5.447 1.00 0.00 H new ATOM 0 HB2 LEU A 20 7.631 3.075 -6.095 1.00 0.00 H new ATOM 0 HB3 LEU A 20 6.841 3.915 -7.415 1.00 0.00 H new ATOM 0 HG LEU A 20 6.619 4.825 -4.536 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.390 6.473 -5.109 1.00 0.00 H new ATOM 0 HD12 LEU A 20 8.991 4.802 -5.222 1.00 0.00 H new ATOM 0 HD13 LEU A 20 8.579 5.702 -6.701 1.00 0.00 H new ATOM 0 HD21 LEU A 20 6.027 6.992 -5.555 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.147 6.259 -7.173 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.895 5.705 -6.036 1.00 0.00 H new ATOM 374 N VAL A 21 3.734 1.812 -7.384 1.00 0.00 N ATOM 375 CA VAL A 21 2.913 1.466 -8.546 1.00 0.00 C ATOM 376 C VAL A 21 1.437 1.765 -8.392 1.00 0.00 C ATOM 377 O VAL A 21 0.976 2.421 -7.453 1.00 0.00 O ATOM 378 CB VAL A 21 3.092 -0.021 -8.992 1.00 0.00 C ATOM 379 CG1 VAL A 21 3.103 -0.149 -10.514 1.00 0.00 C ATOM 380 CG2 VAL A 21 4.361 -0.566 -8.463 1.00 0.00 C ATOM 0 H VAL A 21 3.442 1.354 -6.521 1.00 0.00 H new ATOM 0 HA VAL A 21 3.295 2.127 -9.324 1.00 0.00 H new ATOM 0 HB VAL A 21 2.247 -0.583 -8.594 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.229 -1.196 -10.790 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.161 0.222 -10.917 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.927 0.436 -10.922 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.473 -1.602 -8.781 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.196 0.022 -8.843 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.351 -0.520 -7.374 1.00 0.00 H new ATOM 390 N LYS A 22 0.732 1.236 -9.357 1.00 0.00 N ATOM 391 CA LYS A 22 -0.714 1.306 -9.451 1.00 0.00 C ATOM 392 C LYS A 22 -1.271 0.050 -8.781 1.00 0.00 C ATOM 393 O LYS A 22 -0.499 -0.810 -8.350 1.00 0.00 O ATOM 394 CB LYS A 22 -1.168 1.386 -10.911 1.00 0.00 C ATOM 395 CG LYS A 22 -1.027 2.774 -11.519 1.00 0.00 C ATOM 396 CD LYS A 22 -0.025 2.791 -12.666 1.00 0.00 C ATOM 397 CE LYS A 22 1.019 3.883 -12.480 1.00 0.00 C ATOM 398 NZ LYS A 22 1.953 3.580 -11.358 1.00 0.00 N ATOM 0 H LYS A 22 1.158 0.725 -10.130 1.00 0.00 H new ATOM 0 HA LYS A 22 -1.083 2.204 -8.956 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -0.587 0.679 -11.503 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.211 1.074 -10.976 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -1.998 3.113 -11.880 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.710 3.477 -10.749 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.469 1.822 -12.733 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -0.551 2.946 -13.608 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.587 4.002 -13.402 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.520 4.833 -12.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.688 4.315 -11.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 1.425 3.559 -10.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 2.399 2.654 -11.518 1.00 0.00 H new ATOM 412 N GLY A 23 -2.586 -0.045 -8.632 1.00 0.00 N ATOM 413 CA GLY A 23 -3.146 -1.220 -7.924 1.00 0.00 C ATOM 414 C GLY A 23 -3.215 -0.935 -6.430 1.00 0.00 C ATOM 415 O GLY A 23 -4.151 -1.345 -5.741 1.00 0.00 O ATOM 0 H GLY A 23 -3.268 0.634 -8.969 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.141 -1.447 -8.307 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.526 -2.097 -8.108 1.00 0.00 H new ATOM 419 N TRP A 24 -2.198 -0.207 -5.956 1.00 0.00 N ATOM 420 CA TRP A 24 -2.046 0.204 -4.584 1.00 0.00 C ATOM 421 C TRP A 24 -3.260 0.994 -4.093 1.00 0.00 C ATOM 422 O TRP A 24 -3.813 1.809 -4.836 1.00 0.00 O ATOM 423 CB TRP A 24 -0.777 1.055 -4.530 1.00 0.00 C ATOM 424 CG TRP A 24 0.454 0.237 -4.704 1.00 0.00 C ATOM 425 CD1 TRP A 24 1.265 0.170 -5.799 1.00 0.00 C ATOM 426 CD2 TRP A 24 0.980 -0.686 -3.766 1.00 0.00 C ATOM 427 NE1 TRP A 24 2.286 -0.698 -5.571 1.00 0.00 N ATOM 428 CE2 TRP A 24 2.130 -1.252 -4.341 1.00 0.00 C ATOM 429 CE3 TRP A 24 0.597 -1.085 -2.490 1.00 0.00 C ATOM 430 CZ2 TRP A 24 2.895 -2.201 -3.688 1.00 0.00 C ATOM 431 CZ3 TRP A 24 1.357 -2.038 -1.850 1.00 0.00 C ATOM 432 CH2 TRP A 24 2.485 -2.587 -2.450 1.00 0.00 C ATOM 0 H TRP A 24 -1.437 0.117 -6.553 1.00 0.00 H new ATOM 0 HA TRP A 24 -1.970 -0.663 -3.928 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -0.819 1.817 -5.309 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -0.732 1.578 -3.575 1.00 0.00 H new ATOM 0 HD1 TRP A 24 1.117 0.725 -6.713 1.00 0.00 H new ATOM 0 HE1 TRP A 24 3.047 -0.901 -6.219 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -0.274 -0.659 -2.014 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 3.781 -2.618 -4.142 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 1.071 -2.366 -0.861 1.00 0.00 H new ATOM 0 HH2 TRP A 24 3.050 -3.339 -1.919 1.00 0.00 H new ATOM 443 N GLU A 25 -3.673 0.758 -2.841 1.00 0.00 N ATOM 444 CA GLU A 25 -4.821 1.468 -2.284 1.00 0.00 C ATOM 445 C GLU A 25 -4.591 1.785 -0.815 1.00 0.00 C ATOM 446 O GLU A 25 -4.607 0.890 0.033 1.00 0.00 O ATOM 447 CB GLU A 25 -6.116 0.657 -2.450 1.00 0.00 C ATOM 448 CG GLU A 25 -7.167 1.359 -3.295 1.00 0.00 C ATOM 449 CD GLU A 25 -7.795 0.439 -4.325 1.00 0.00 C ATOM 450 OE1 GLU A 25 -7.144 0.169 -5.356 1.00 0.00 O ATOM 451 OE2 GLU A 25 -8.938 -0.014 -4.099 1.00 0.00 O ATOM 0 H GLU A 25 -3.234 0.091 -2.207 1.00 0.00 H new ATOM 0 HA GLU A 25 -4.931 2.401 -2.836 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -5.878 -0.304 -2.906 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -6.533 0.448 -1.465 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.946 1.756 -2.644 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -6.712 2.210 -3.802 1.00 0.00 H new ATOM 458 N LYS A 26 -4.375 3.067 -0.518 1.00 0.00 N ATOM 459 CA LYS A 26 -4.142 3.495 0.861 1.00 0.00 C ATOM 460 C LYS A 26 -5.386 3.187 1.693 1.00 0.00 C ATOM 461 O LYS A 26 -6.506 3.501 1.285 1.00 0.00 O ATOM 462 CB LYS A 26 -3.800 5.032 0.926 1.00 0.00 C ATOM 463 CG LYS A 26 -3.872 5.673 2.323 1.00 0.00 C ATOM 464 CD LYS A 26 -3.594 7.166 2.252 1.00 0.00 C ATOM 465 CE LYS A 26 -4.891 7.976 2.293 1.00 0.00 C ATOM 466 NZ LYS A 26 -4.631 9.442 2.276 1.00 0.00 N ATOM 0 H LYS A 26 -4.357 3.820 -1.206 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.288 2.952 1.264 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.795 5.179 0.530 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.484 5.566 0.266 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.858 5.503 2.755 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.148 5.196 2.984 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.954 7.459 3.084 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.050 7.393 1.335 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.514 7.708 1.439 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.452 7.717 3.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.535 9.955 2.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.058 9.703 3.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.118 9.693 1.407 1.00 0.00 H new ATOM 480 N ARG A 27 -5.188 2.552 2.849 1.00 0.00 N ATOM 481 CA ARG A 27 -6.319 2.185 3.712 1.00 0.00 C ATOM 482 C ARG A 27 -6.028 2.484 5.174 1.00 0.00 C ATOM 483 O ARG A 27 -4.892 2.741 5.575 1.00 0.00 O ATOM 484 CB ARG A 27 -6.658 0.671 3.537 1.00 0.00 C ATOM 485 CG ARG A 27 -8.127 0.261 3.245 1.00 0.00 C ATOM 486 CD ARG A 27 -8.171 -0.937 2.307 1.00 0.00 C ATOM 487 NE ARG A 27 -8.249 -2.201 3.038 1.00 0.00 N ATOM 488 CZ ARG A 27 -7.193 -2.959 3.355 1.00 0.00 C ATOM 489 NH1 ARG A 27 -5.961 -2.590 3.011 1.00 0.00 N ATOM 490 NH2 ARG A 27 -7.373 -4.094 4.022 1.00 0.00 N ATOM 0 H ARG A 27 -4.272 2.283 3.208 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.176 2.787 3.410 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -6.041 0.287 2.725 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.346 0.156 4.446 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -8.635 0.018 4.178 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -8.663 1.099 2.799 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -9.032 -0.847 1.644 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -7.282 -0.937 1.676 1.00 0.00 H new ATOM 0 HE ARG A 27 -9.172 -2.527 3.326 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -5.813 -1.720 2.499 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -5.165 -3.177 3.259 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -8.313 -4.384 4.290 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -6.571 -4.675 4.266 1.00 0.00 H new ATOM 504 N TRP A 28 -7.096 2.445 5.942 1.00 0.00 N ATOM 505 CA TRP A 28 -7.060 2.707 7.381 1.00 0.00 C ATOM 506 C TRP A 28 -6.688 1.449 8.170 1.00 0.00 C ATOM 507 O TRP A 28 -7.026 0.331 7.774 1.00 0.00 O ATOM 508 CB TRP A 28 -8.427 3.219 7.849 1.00 0.00 C ATOM 509 CG TRP A 28 -8.415 3.847 9.206 1.00 0.00 C ATOM 510 CD1 TRP A 28 -9.263 3.560 10.224 1.00 0.00 C ATOM 511 CD2 TRP A 28 -7.534 4.868 9.690 1.00 0.00 C ATOM 512 NE1 TRP A 28 -8.967 4.324 11.320 1.00 0.00 N ATOM 513 CE2 TRP A 28 -7.907 5.139 11.020 1.00 0.00 C ATOM 514 CE3 TRP A 28 -6.465 5.576 9.134 1.00 0.00 C ATOM 515 CZ2 TRP A 28 -7.251 6.086 11.801 1.00 0.00 C ATOM 516 CZ3 TRP A 28 -5.814 6.517 9.910 1.00 0.00 C ATOM 517 CH2 TRP A 28 -6.209 6.764 11.231 1.00 0.00 C ATOM 0 H TRP A 28 -8.028 2.229 5.589 1.00 0.00 H new ATOM 0 HA TRP A 28 -6.297 3.463 7.566 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -8.796 3.948 7.127 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -9.132 2.388 7.852 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -10.059 2.832 10.177 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -9.456 4.292 12.215 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.153 5.391 8.117 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -7.554 6.278 12.820 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -4.987 7.071 9.491 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -5.680 7.505 11.811 1.00 0.00 H new ATOM 528 N ASP A 29 -6.003 1.650 9.296 1.00 0.00 N ATOM 529 CA ASP A 29 -5.586 0.545 10.163 1.00 0.00 C ATOM 530 C ASP A 29 -6.247 0.653 11.537 1.00 0.00 C ATOM 531 O ASP A 29 -6.341 1.782 12.066 1.00 0.00 O ATOM 532 CB ASP A 29 -4.056 0.512 10.320 1.00 0.00 C ATOM 533 CG ASP A 29 -3.553 -0.838 10.793 1.00 0.00 C ATOM 534 OD1 ASP A 29 -3.462 -1.039 12.023 1.00 0.00 O ATOM 535 OD2 ASP A 29 -3.250 -1.692 9.934 1.00 0.00 O ATOM 536 OXT ASP A 29 -6.667 -0.394 12.072 1.00 0.00 O ATOM 0 H ASP A 29 -5.724 2.572 9.631 1.00 0.00 H new ATOM 0 HA ASP A 29 -5.907 -0.383 9.690 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -3.590 0.756 9.365 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -3.750 1.280 11.030 1.00 0.00 H new TER 541 ASP A 29