USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=5 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= 0.483! C(o=0.48!,f=-8!) USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 ARG N :NH3+ -164:sc= 0.795 (180deg=0.663) 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 :FLIP amide:sc= -4.53! C(o=-13!,f=-4.5!) USER MOD Single : A 18 LYS NZ :NH3+ -144:sc= -8.93! (180deg=-11.5!) 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 1 N ARG A 1 -4.146 4.003 12.065 1.00 0.00 N ATOM 2 CA ARG A 1 -2.954 3.840 11.185 1.00 0.00 C ATOM 3 C ARG A 1 -3.347 3.876 9.710 1.00 0.00 C ATOM 4 O ARG A 1 -4.452 3.485 9.338 1.00 0.00 O ATOM 5 CB ARG A 1 -2.277 2.491 11.509 1.00 0.00 C ATOM 6 CG ARG A 1 -0.775 2.563 11.789 1.00 0.00 C ATOM 7 CD ARG A 1 -0.135 1.184 11.734 1.00 0.00 C ATOM 8 NE ARG A 1 0.679 0.907 12.919 1.00 0.00 N ATOM 9 CZ ARG A 1 1.648 -0.010 12.965 1.00 0.00 C ATOM 10 NH1 ARG A 1 1.931 -0.751 11.895 1.00 0.00 N ATOM 11 NH2 ARG A 1 2.338 -0.188 14.087 1.00 0.00 N ATOM 0 H1 ARG A 1 -3.836 4.245 13.028 1.00 0.00 H new ATOM 0 H2 ARG A 1 -4.750 4.764 11.694 1.00 0.00 H new ATOM 0 H3 ARG A 1 -4.685 3.114 12.088 1.00 0.00 H new ATOM 0 HA ARG A 1 -2.266 4.665 11.370 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -2.771 2.055 12.377 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -2.442 1.811 10.673 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -0.298 3.217 11.059 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -0.607 3.005 12.771 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -0.914 0.427 11.645 1.00 0.00 H new ATOM 0 HD3 ARG A 1 0.487 1.109 10.842 1.00 0.00 H new ATOM 0 HE ARG A 1 0.494 1.449 13.763 1.00 0.00 H new ATOM 0 HH11 ARG A 1 1.405 -0.620 11.031 1.00 0.00 H new ATOM 0 HH12 ARG A 1 2.673 -1.449 11.940 1.00 0.00 H new ATOM 0 HH21 ARG A 1 2.127 0.375 14.911 1.00 0.00 H new ATOM 0 HH22 ARG A 1 3.079 -0.888 14.124 1.00 0.00 H new ATOM 27 N TRP A 2 -2.422 4.340 8.881 1.00 0.00 N ATOM 28 CA TRP A 2 -2.633 4.429 7.441 1.00 0.00 C ATOM 29 C TRP A 2 -1.641 3.522 6.718 1.00 0.00 C ATOM 30 O TRP A 2 -0.594 3.190 7.267 1.00 0.00 O ATOM 31 CB TRP A 2 -2.445 5.876 6.980 1.00 0.00 C ATOM 32 CG TRP A 2 -3.626 6.753 7.211 1.00 0.00 C ATOM 33 CD1 TRP A 2 -3.724 7.740 8.128 1.00 0.00 C ATOM 34 CD2 TRP A 2 -4.858 6.732 6.502 1.00 0.00 C ATOM 35 NE1 TRP A 2 -4.961 8.337 8.052 1.00 0.00 N ATOM 36 CE2 TRP A 2 -5.678 7.730 7.053 1.00 0.00 C ATOM 37 CE3 TRP A 2 -5.342 5.959 5.460 1.00 0.00 C ATOM 38 CZ2 TRP A 2 -6.969 7.971 6.587 1.00 0.00 C ATOM 39 CZ3 TRP A 2 -6.619 6.191 4.990 1.00 0.00 C ATOM 40 CH2 TRP A 2 -7.423 7.192 5.554 1.00 0.00 C ATOM 0 H TRP A 2 -1.505 4.665 9.186 1.00 0.00 H new ATOM 0 HA TRP A 2 -3.648 4.108 7.206 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.585 6.301 7.498 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -2.209 5.878 5.916 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -2.944 8.020 8.821 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.290 9.103 8.640 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -4.729 5.186 5.021 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -7.588 8.741 7.023 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -7.004 5.594 4.177 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -8.419 7.352 5.167 1.00 0.00 H new ATOM 51 N PHE A 3 -1.957 3.148 5.480 1.00 0.00 N ATOM 52 CA PHE A 3 -1.071 2.304 4.678 1.00 0.00 C ATOM 53 C PHE A 3 -1.664 1.997 3.320 1.00 0.00 C ATOM 54 O PHE A 3 -2.751 2.445 2.981 1.00 0.00 O ATOM 55 CB PHE A 3 -0.656 1.024 5.401 1.00 0.00 C ATOM 56 CG PHE A 3 -1.743 -0.024 5.514 1.00 0.00 C ATOM 57 CD1 PHE A 3 -3.036 0.301 5.904 1.00 0.00 C ATOM 58 CD2 PHE A 3 -1.473 -1.339 5.162 1.00 0.00 C ATOM 59 CE1 PHE A 3 -4.029 -0.659 5.934 1.00 0.00 C ATOM 60 CE2 PHE A 3 -2.459 -2.306 5.203 1.00 0.00 C ATOM 61 CZ PHE A 3 -3.742 -1.962 5.585 1.00 0.00 C ATOM 0 H PHE A 3 -2.821 3.416 5.009 1.00 0.00 H new ATOM 0 HA PHE A 3 -0.162 2.885 4.523 1.00 0.00 H new ATOM 0 HB2 PHE A 3 0.196 0.589 4.879 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -0.316 1.284 6.404 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -3.268 1.317 6.187 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -0.475 -1.611 4.851 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -5.032 -0.389 6.231 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -2.228 -3.327 4.937 1.00 0.00 H new ATOM 0 HZ PHE A 3 -4.518 -2.712 5.610 1.00 0.00 H new ATOM 71 N TYR A 4 -0.854 1.335 2.520 1.00 0.00 N ATOM 72 CA TYR A 4 -1.133 1.050 1.140 1.00 0.00 C ATOM 73 C TYR A 4 -1.543 -0.419 0.890 1.00 0.00 C ATOM 74 O TYR A 4 -1.367 -1.278 1.737 1.00 0.00 O ATOM 75 CB TYR A 4 0.191 1.427 0.436 1.00 0.00 C ATOM 76 CG TYR A 4 1.096 2.427 1.201 1.00 0.00 C ATOM 77 CD1 TYR A 4 0.513 3.366 2.048 1.00 0.00 C ATOM 78 CD2 TYR A 4 2.507 2.476 1.061 1.00 0.00 C ATOM 79 CE1 TYR A 4 1.226 4.299 2.712 1.00 0.00 C ATOM 80 CE2 TYR A 4 3.224 3.429 1.758 1.00 0.00 C ATOM 81 CZ TYR A 4 2.585 4.340 2.572 1.00 0.00 C ATOM 82 OH TYR A 4 3.317 5.288 3.248 1.00 0.00 O ATOM 0 H TYR A 4 0.047 0.971 2.830 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.992 1.606 0.764 1.00 0.00 H new ATOM 0 HB2 TYR A 4 0.759 0.514 0.257 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -0.045 1.852 -0.540 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.559 3.346 2.179 1.00 0.00 H new ATOM 0 HD2 TYR A 4 3.016 1.775 0.416 1.00 0.00 H new ATOM 0 HE1 TYR A 4 0.725 5.011 3.352 1.00 0.00 H new ATOM 0 HE2 TYR A 4 4.299 3.461 1.664 1.00 0.00 H new ATOM 0 HH TYR A 4 4.268 5.178 3.039 1.00 0.00 H new ATOM 92 N PHE A 5 -2.129 -0.721 -0.264 1.00 0.00 N ATOM 93 CA PHE A 5 -2.522 -2.098 -0.538 1.00 0.00 C ATOM 94 C PHE A 5 -2.462 -2.427 -2.018 1.00 0.00 C ATOM 95 O PHE A 5 -2.982 -1.678 -2.829 1.00 0.00 O ATOM 96 CB PHE A 5 -3.924 -2.368 -0.063 1.00 0.00 C ATOM 97 CG PHE A 5 -4.293 -3.804 -0.263 1.00 0.00 C ATOM 98 CD1 PHE A 5 -3.562 -4.818 0.342 1.00 0.00 C ATOM 99 CD2 PHE A 5 -5.339 -4.142 -1.104 1.00 0.00 C ATOM 100 CE1 PHE A 5 -3.888 -6.137 0.116 1.00 0.00 C ATOM 101 CE2 PHE A 5 -5.655 -5.451 -1.341 1.00 0.00 C ATOM 102 CZ PHE A 5 -4.938 -6.447 -0.731 1.00 0.00 C ATOM 0 H PHE A 5 -2.338 -0.052 -1.005 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.811 -2.724 0.001 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.009 -2.111 0.993 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.624 -1.731 -0.604 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -2.735 -4.572 0.992 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.914 -3.361 -1.580 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -3.327 -6.925 0.597 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -6.468 -5.699 -2.007 1.00 0.00 H new ATOM 0 HZ PHE A 5 -5.194 -7.480 -0.912 1.00 0.00 H new ATOM 112 N ASN A 6 -1.867 -3.570 -2.373 1.00 0.00 N ATOM 113 CA ASN A 6 -1.779 -3.958 -3.760 1.00 0.00 C ATOM 114 C ASN A 6 -2.778 -5.066 -4.012 1.00 0.00 C ATOM 115 O ASN A 6 -2.847 -6.037 -3.267 1.00 0.00 O ATOM 116 CB ASN A 6 -0.346 -4.401 -4.076 1.00 0.00 C ATOM 117 CG ASN A 6 -0.135 -4.687 -5.572 1.00 0.00 C ATOM 118 OD1 ASN A 6 -0.498 -5.760 -6.040 1.00 0.00 O ATOM 119 ND2 ASN A 6 0.442 -3.743 -6.355 1.00 0.00 N ATOM 0 H ASN A 6 -1.447 -4.228 -1.717 1.00 0.00 H new ATOM 0 HA ASN A 6 -2.017 -3.120 -4.415 1.00 0.00 H new ATOM 0 HB2 ASN A 6 0.350 -3.625 -3.756 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -0.111 -5.297 -3.501 1.00 0.00 H new ATOM 0 HD21 ASN A 6 0.580 -3.920 -7.350 1.00 0.00 H new ATOM 0 HD22 ASN A 6 0.738 -2.855 -5.949 1.00 0.00 H new ATOM 126 N ARG A 7 -3.591 -4.882 -5.025 1.00 0.00 N ATOM 127 CA ARG A 7 -4.642 -5.841 -5.337 1.00 0.00 C ATOM 128 C ARG A 7 -4.156 -7.044 -6.155 1.00 0.00 C ATOM 129 O ARG A 7 -4.765 -8.114 -6.106 1.00 0.00 O ATOM 130 CB ARG A 7 -5.749 -5.116 -6.083 1.00 0.00 C ATOM 131 CG ARG A 7 -5.525 -5.080 -7.571 1.00 0.00 C ATOM 132 CD ARG A 7 -6.811 -4.789 -8.341 1.00 0.00 C ATOM 133 NE ARG A 7 -6.595 -4.863 -9.803 1.00 0.00 N ATOM 134 CZ ARG A 7 -7.478 -4.430 -10.707 1.00 0.00 C ATOM 135 NH1 ARG A 7 -8.634 -3.894 -10.322 1.00 0.00 N ATOM 136 NH2 ARG A 7 -7.204 -4.535 -12.003 1.00 0.00 N ATOM 0 H ARG A 7 -3.551 -4.079 -5.652 1.00 0.00 H new ATOM 0 HA ARG A 7 -5.003 -6.250 -4.393 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -6.701 -5.605 -5.875 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.826 -4.096 -5.707 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.782 -4.318 -7.807 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.116 -6.036 -7.898 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.581 -5.503 -8.049 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.179 -3.798 -8.076 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.722 -5.268 -10.140 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.852 -3.811 -9.329 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -9.302 -3.566 -11.020 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.321 -4.946 -12.306 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.877 -4.205 -12.695 1.00 0.00 H new ATOM 150 N ILE A 8 -3.085 -6.862 -6.922 1.00 0.00 N ATOM 151 CA ILE A 8 -2.558 -7.938 -7.767 1.00 0.00 C ATOM 152 C ILE A 8 -1.637 -8.878 -6.983 1.00 0.00 C ATOM 153 O ILE A 8 -1.739 -10.099 -7.113 1.00 0.00 O ATOM 154 CB ILE A 8 -1.780 -7.383 -9.009 1.00 0.00 C ATOM 155 CG1 ILE A 8 -2.653 -6.483 -9.932 1.00 0.00 C ATOM 156 CG2 ILE A 8 -1.163 -8.527 -9.813 1.00 0.00 C ATOM 157 CD1 ILE A 8 -2.059 -6.280 -11.312 1.00 0.00 C ATOM 0 H ILE A 8 -2.565 -5.986 -6.979 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.427 -8.496 -8.115 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.988 -6.747 -8.613 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.642 -6.930 -10.033 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -2.789 -5.512 -9.457 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.627 -8.121 -10.671 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.469 -9.083 -9.182 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -1.952 -9.194 -10.160 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.719 -5.644 -11.902 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.082 -5.805 -11.221 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.949 -7.245 -11.806 1.00 0.00 H new ATOM 169 N THR A 9 -0.732 -8.312 -6.190 1.00 0.00 N ATOM 170 CA THR A 9 0.214 -9.108 -5.411 1.00 0.00 C ATOM 171 C THR A 9 -0.153 -9.169 -3.938 1.00 0.00 C ATOM 172 O THR A 9 0.340 -10.024 -3.198 1.00 0.00 O ATOM 173 CB THR A 9 1.610 -8.524 -5.563 1.00 0.00 C ATOM 174 OG1 THR A 9 1.727 -7.288 -4.875 1.00 0.00 O ATOM 175 CG2 THR A 9 1.974 -8.284 -7.004 1.00 0.00 C ATOM 0 H THR A 9 -0.633 -7.304 -6.069 1.00 0.00 H new ATOM 0 HA THR A 9 0.181 -10.127 -5.797 1.00 0.00 H new ATOM 0 HB THR A 9 2.289 -9.263 -5.137 1.00 0.00 H new ATOM 0 HG1 THR A 9 2.634 -6.935 -4.988 1.00 0.00 H new ATOM 0 HG21 THR A 9 2.979 -7.867 -7.061 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.941 -9.227 -7.549 1.00 0.00 H new ATOM 0 HG23 THR A 9 1.265 -7.584 -7.447 1.00 0.00 H new ATOM 183 N GLY A 10 -1.014 -8.258 -3.529 1.00 0.00 N ATOM 184 CA GLY A 10 -1.442 -8.196 -2.143 1.00 0.00 C ATOM 185 C GLY A 10 -0.260 -8.132 -1.176 1.00 0.00 C ATOM 186 O GLY A 10 -0.302 -8.780 -0.129 1.00 0.00 O ATOM 0 H GLY A 10 -1.431 -7.551 -4.135 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.075 -7.320 -1.999 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.050 -9.071 -1.913 1.00 0.00 H new ATOM 190 N LYS A 11 0.830 -7.407 -1.533 1.00 0.00 N ATOM 191 CA LYS A 11 2.008 -7.375 -0.672 1.00 0.00 C ATOM 192 C LYS A 11 2.163 -6.098 0.159 1.00 0.00 C ATOM 193 O LYS A 11 3.264 -5.564 0.314 1.00 0.00 O ATOM 194 CB LYS A 11 3.263 -7.662 -1.504 1.00 0.00 C ATOM 195 CG LYS A 11 3.171 -8.917 -2.361 1.00 0.00 C ATOM 196 CD LYS A 11 3.538 -10.170 -1.582 1.00 0.00 C ATOM 197 CE LYS A 11 5.021 -10.205 -1.240 1.00 0.00 C ATOM 198 NZ LYS A 11 5.411 -11.484 -0.582 1.00 0.00 N ATOM 0 H LYS A 11 0.905 -6.856 -2.388 1.00 0.00 H new ATOM 0 HA LYS A 11 1.866 -8.161 0.070 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.459 -6.807 -2.151 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.117 -7.756 -0.833 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.158 -9.016 -2.750 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.834 -8.818 -3.221 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.952 -10.213 -0.664 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.278 -11.052 -2.168 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.606 -10.072 -2.150 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.261 -9.370 -0.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.428 -11.467 -0.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.871 -11.599 0.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.206 -12.279 -1.220 1.00 0.00 H new ATOM 212 N ARG A 12 1.041 -5.658 0.704 1.00 0.00 N ATOM 213 CA ARG A 12 0.945 -4.477 1.573 1.00 0.00 C ATOM 214 C ARG A 12 2.195 -4.323 2.480 1.00 0.00 C ATOM 215 O ARG A 12 2.811 -5.307 2.895 1.00 0.00 O ATOM 216 CB ARG A 12 -0.333 -4.549 2.457 1.00 0.00 C ATOM 217 CG ARG A 12 -0.236 -5.503 3.639 1.00 0.00 C ATOM 218 CD ARG A 12 0.117 -4.762 4.921 1.00 0.00 C ATOM 219 NE ARG A 12 -0.753 -5.142 6.039 1.00 0.00 N ATOM 220 CZ ARG A 12 -0.791 -4.496 7.208 1.00 0.00 C ATOM 221 NH1 ARG A 12 -0.015 -3.436 7.421 1.00 0.00 N ATOM 222 NH2 ARG A 12 -1.613 -4.911 8.167 1.00 0.00 N ATOM 0 H ARG A 12 0.143 -6.118 0.556 1.00 0.00 H new ATOM 0 HA ARG A 12 0.888 -3.605 0.921 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.556 -3.550 2.831 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.174 -4.850 1.832 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.185 -6.024 3.767 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.519 -6.262 3.435 1.00 0.00 H new ATOM 0 HD2 ARG A 12 1.154 -4.969 5.184 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.039 -3.688 4.751 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.366 -5.948 5.917 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.616 -3.110 6.689 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.051 -2.949 8.317 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.213 -5.721 8.009 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.644 -4.420 9.060 1.00 0.00 H new ATOM 236 N GLN A 13 2.533 -3.072 2.777 1.00 0.00 N ATOM 237 CA GLN A 13 3.675 -2.693 3.625 1.00 0.00 C ATOM 238 C GLN A 13 3.424 -1.329 4.243 1.00 0.00 C ATOM 239 O GLN A 13 2.312 -0.861 4.400 1.00 0.00 O ATOM 240 CB GLN A 13 5.005 -2.619 2.817 1.00 0.00 C ATOM 241 CG GLN A 13 5.006 -3.169 1.401 1.00 0.00 C ATOM 242 CD GLN A 13 5.919 -2.438 0.392 1.00 0.00 C ATOM 243 OE1 GLN A 13 5.595 -1.194 -0.001 1.00 0.00 O flip ATOM 244 NE2 GLN A 13 6.926 -3.002 -0.035 1.00 0.00 N flip ATOM 0 H GLN A 13 2.011 -2.268 2.429 1.00 0.00 H new ATOM 0 HA GLN A 13 3.773 -3.461 4.392 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.311 -1.574 2.770 1.00 0.00 H new ATOM 0 HB3 GLN A 13 5.770 -3.150 3.383 1.00 0.00 H new ATOM 0 HG2 GLN A 13 5.305 -4.216 1.439 1.00 0.00 H new ATOM 0 HG3 GLN A 13 3.985 -3.143 1.022 1.00 0.00 H new ATOM 0 HE21 GLN A 13 7.153 -3.946 0.277 1.00 0.00 H new ATOM 0 HE22 GLN A 13 7.534 -2.525 -0.701 1.00 0.00 H new ATOM 253 N PHE A 14 4.479 -0.715 4.608 1.00 0.00 N ATOM 254 CA PHE A 14 4.450 0.608 5.153 1.00 0.00 C ATOM 255 C PHE A 14 5.501 1.459 4.428 1.00 0.00 C ATOM 256 O PHE A 14 5.693 2.629 4.765 1.00 0.00 O ATOM 257 CB PHE A 14 4.808 0.535 6.622 1.00 0.00 C ATOM 258 CG PHE A 14 4.202 1.620 7.453 1.00 0.00 C ATOM 259 CD1 PHE A 14 2.853 1.876 7.390 1.00 0.00 C ATOM 260 CD2 PHE A 14 4.993 2.395 8.280 1.00 0.00 C ATOM 261 CE1 PHE A 14 2.295 2.885 8.137 1.00 0.00 C ATOM 262 CE2 PHE A 14 4.442 3.405 9.036 1.00 0.00 C ATOM 263 CZ PHE A 14 3.089 3.651 8.962 1.00 0.00 C ATOM 0 H PHE A 14 5.415 -1.115 4.540 1.00 0.00 H new ATOM 0 HA PHE A 14 3.460 1.047 5.030 1.00 0.00 H new ATOM 0 HB2 PHE A 14 4.489 -0.430 7.015 1.00 0.00 H new ATOM 0 HB3 PHE A 14 5.892 0.577 6.723 1.00 0.00 H new ATOM 0 HD1 PHE A 14 2.225 1.278 6.746 1.00 0.00 H new ATOM 0 HD2 PHE A 14 6.055 2.206 8.334 1.00 0.00 H new ATOM 0 HE1 PHE A 14 1.234 3.078 8.077 1.00 0.00 H new ATOM 0 HE2 PHE A 14 5.068 4.001 9.684 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.651 4.444 9.550 1.00 0.00 H new ATOM 273 N GLU A 15 6.217 0.852 3.458 1.00 0.00 N ATOM 274 CA GLU A 15 7.264 1.533 2.750 1.00 0.00 C ATOM 275 C GLU A 15 6.786 2.303 1.546 1.00 0.00 C ATOM 276 O GLU A 15 5.623 2.307 1.183 1.00 0.00 O ATOM 277 CB GLU A 15 8.301 0.519 2.322 1.00 0.00 C ATOM 278 CG GLU A 15 9.709 0.944 2.610 1.00 0.00 C ATOM 279 CD GLU A 15 10.568 1.056 1.364 1.00 0.00 C ATOM 280 OE1 GLU A 15 10.818 0.016 0.717 1.00 0.00 O ATOM 281 OE2 GLU A 15 10.991 2.183 1.034 1.00 0.00 O ATOM 0 H GLU A 15 6.070 -0.113 3.163 1.00 0.00 H new ATOM 0 HA GLU A 15 7.683 2.270 3.435 1.00 0.00 H new ATOM 0 HB2 GLU A 15 8.104 -0.426 2.829 1.00 0.00 H new ATOM 0 HB3 GLU A 15 8.197 0.335 1.253 1.00 0.00 H new ATOM 0 HG2 GLU A 15 9.693 1.907 3.120 1.00 0.00 H new ATOM 0 HG3 GLU A 15 10.165 0.228 3.294 1.00 0.00 H new ATOM 288 N ARG A 16 7.766 2.922 0.941 1.00 0.00 N ATOM 289 CA ARG A 16 7.633 3.749 -0.255 1.00 0.00 C ATOM 290 C ARG A 16 6.852 3.139 -1.448 1.00 0.00 C ATOM 291 O ARG A 16 6.112 3.828 -2.150 1.00 0.00 O ATOM 292 CB ARG A 16 9.034 4.175 -0.662 1.00 0.00 C ATOM 293 CG ARG A 16 9.109 4.788 -2.032 1.00 0.00 C ATOM 294 CD ARG A 16 10.526 5.213 -2.384 1.00 0.00 C ATOM 295 NE ARG A 16 11.388 4.068 -2.680 1.00 0.00 N ATOM 296 CZ ARG A 16 12.717 4.075 -2.543 1.00 0.00 C ATOM 297 NH1 ARG A 16 13.349 5.167 -2.119 1.00 0.00 N ATOM 298 NH2 ARG A 16 13.419 2.984 -2.834 1.00 0.00 N ATOM 0 H ARG A 16 8.728 2.868 1.276 1.00 0.00 H new ATOM 0 HA ARG A 16 7.000 4.594 0.016 1.00 0.00 H new ATOM 0 HB2 ARG A 16 9.412 4.892 0.067 1.00 0.00 H new ATOM 0 HB3 ARG A 16 9.692 3.307 -0.626 1.00 0.00 H new ATOM 0 HG2 ARG A 16 8.750 4.071 -2.771 1.00 0.00 H new ATOM 0 HG3 ARG A 16 8.448 5.653 -2.080 1.00 0.00 H new ATOM 0 HD2 ARG A 16 10.500 5.879 -3.246 1.00 0.00 H new ATOM 0 HD3 ARG A 16 10.950 5.780 -1.556 1.00 0.00 H new ATOM 0 HE ARG A 16 10.946 3.211 -3.012 1.00 0.00 H new ATOM 0 HH11 ARG A 16 12.818 6.009 -1.895 1.00 0.00 H new ATOM 0 HH12 ARG A 16 14.364 5.162 -2.018 1.00 0.00 H new ATOM 0 HH21 ARG A 16 12.943 2.143 -3.161 1.00 0.00 H new ATOM 0 HH22 ARG A 16 14.434 2.988 -2.730 1.00 0.00 H new ATOM 312 N PRO A 17 6.991 1.849 -1.612 1.00 0.00 N ATOM 313 CA PRO A 17 6.352 1.037 -2.583 1.00 0.00 C ATOM 314 C PRO A 17 5.011 0.745 -2.100 1.00 0.00 C ATOM 315 O PRO A 17 4.647 1.115 -0.983 1.00 0.00 O ATOM 316 CB PRO A 17 7.190 -0.230 -2.676 1.00 0.00 C ATOM 317 CG PRO A 17 8.110 -0.146 -1.494 1.00 0.00 C ATOM 318 CD PRO A 17 7.757 1.112 -0.747 1.00 0.00 C ATOM 0 HA PRO A 17 6.270 1.509 -3.562 1.00 0.00 H new ATOM 0 HB2 PRO A 17 6.568 -1.124 -2.634 1.00 0.00 H new ATOM 0 HB3 PRO A 17 7.746 -0.272 -3.612 1.00 0.00 H new ATOM 0 HG2 PRO A 17 7.994 -1.020 -0.853 1.00 0.00 H new ATOM 0 HG3 PRO A 17 9.151 -0.123 -1.817 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.208 0.885 0.167 1.00 0.00 H new ATOM 0 HD3 PRO A 17 8.653 1.659 -0.453 1.00 0.00 H new ATOM 326 N LYS A 18 4.246 0.173 -2.952 1.00 0.00 N ATOM 327 CA LYS A 18 2.912 -0.078 -2.631 1.00 0.00 C ATOM 328 C LYS A 18 2.181 1.264 -2.454 1.00 0.00 C ATOM 329 O LYS A 18 1.037 1.350 -2.032 1.00 0.00 O ATOM 330 CB LYS A 18 2.885 -0.984 -1.405 1.00 0.00 C ATOM 331 CG LYS A 18 2.557 -0.257 -0.160 1.00 0.00 C ATOM 332 CD LYS A 18 1.669 -1.085 0.718 1.00 0.00 C ATOM 333 CE LYS A 18 1.522 -0.435 2.078 1.00 0.00 C ATOM 334 NZ LYS A 18 0.534 -1.157 2.963 1.00 0.00 N ATOM 0 H LYS A 18 4.534 -0.129 -3.883 1.00 0.00 H new ATOM 0 HA LYS A 18 2.379 -0.604 -3.423 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.153 -1.776 -1.561 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.857 -1.465 -1.294 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.474 -0.007 0.374 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.063 0.684 -0.402 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.689 -1.198 0.253 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.086 -2.086 0.829 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.494 -0.409 2.571 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.201 0.599 1.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.015 -0.465 3.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.137 -1.689 2.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.043 -1.815 3.587 1.00 0.00 H new ATOM 348 N GLY A 19 2.905 2.275 -2.872 1.00 0.00 N ATOM 349 CA GLY A 19 2.517 3.654 -2.895 1.00 0.00 C ATOM 350 C GLY A 19 3.122 4.221 -4.150 1.00 0.00 C ATOM 351 O GLY A 19 2.420 4.814 -4.971 1.00 0.00 O ATOM 0 H GLY A 19 3.850 2.138 -3.230 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.432 3.756 -2.902 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.881 4.179 -2.012 1.00 0.00 H new ATOM 355 N LEU A 20 4.437 3.946 -4.352 1.00 0.00 N ATOM 356 CA LEU A 20 5.086 4.356 -5.591 1.00 0.00 C ATOM 357 C LEU A 20 5.114 3.169 -6.567 1.00 0.00 C ATOM 358 O LEU A 20 6.066 2.967 -7.324 1.00 0.00 O ATOM 359 CB LEU A 20 6.490 4.910 -5.331 1.00 0.00 C ATOM 360 CG LEU A 20 6.596 6.418 -5.018 1.00 0.00 C ATOM 361 CD1 LEU A 20 7.819 6.693 -4.157 1.00 0.00 C ATOM 362 CD2 LEU A 20 6.666 7.243 -6.301 1.00 0.00 C ATOM 0 H LEU A 20 5.038 3.458 -3.688 1.00 0.00 H new ATOM 0 HA LEU A 20 4.513 5.166 -6.042 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.924 4.359 -4.497 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.105 4.701 -6.206 1.00 0.00 H new ATOM 0 HG LEU A 20 5.700 6.711 -4.471 1.00 0.00 H new ATOM 0 HD11 LEU A 20 7.881 7.760 -3.944 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.737 6.140 -3.221 1.00 0.00 H new ATOM 0 HD13 LEU A 20 8.717 6.376 -4.688 1.00 0.00 H new ATOM 0 HD21 LEU A 20 6.740 8.301 -6.050 1.00 0.00 H new ATOM 0 HD22 LEU A 20 7.541 6.945 -6.878 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.766 7.073 -6.893 1.00 0.00 H new ATOM 374 N VAL A 21 4.022 2.403 -6.516 1.00 0.00 N ATOM 375 CA VAL A 21 3.785 1.234 -7.322 1.00 0.00 C ATOM 376 C VAL A 21 2.338 1.175 -7.784 1.00 0.00 C ATOM 377 O VAL A 21 1.461 1.889 -7.293 1.00 0.00 O ATOM 378 CB VAL A 21 4.188 -0.021 -6.585 1.00 0.00 C ATOM 379 CG1 VAL A 21 3.808 -1.293 -7.344 1.00 0.00 C ATOM 380 CG2 VAL A 21 5.623 -0.014 -6.419 1.00 0.00 C ATOM 0 H VAL A 21 3.252 2.602 -5.878 1.00 0.00 H new ATOM 0 HA VAL A 21 4.409 1.303 -8.213 1.00 0.00 H new ATOM 0 HB VAL A 21 3.663 -0.025 -5.630 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.120 -2.166 -6.771 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.728 -1.321 -7.489 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.305 -1.300 -8.314 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.932 -0.914 -5.888 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.102 0.013 -7.398 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.919 0.865 -5.846 1.00 0.00 H new ATOM 390 N LYS A 22 2.138 0.321 -8.747 1.00 0.00 N ATOM 391 CA LYS A 22 0.830 0.095 -9.380 1.00 0.00 C ATOM 392 C LYS A 22 0.060 -1.024 -8.687 1.00 0.00 C ATOM 393 O LYS A 22 0.653 -1.904 -8.071 1.00 0.00 O ATOM 394 CB LYS A 22 0.989 -0.236 -10.867 1.00 0.00 C ATOM 395 CG LYS A 22 1.876 0.739 -11.631 1.00 0.00 C ATOM 396 CD LYS A 22 3.315 0.250 -11.710 1.00 0.00 C ATOM 397 CE LYS A 22 3.617 -0.381 -13.061 1.00 0.00 C ATOM 398 NZ LYS A 22 4.974 -0.995 -13.098 1.00 0.00 N ATOM 0 H LYS A 22 2.882 -0.259 -9.136 1.00 0.00 H new ATOM 0 HA LYS A 22 0.263 1.020 -9.280 1.00 0.00 H new ATOM 0 HB2 LYS A 22 1.404 -1.239 -10.962 1.00 0.00 H new ATOM 0 HB3 LYS A 22 0.003 -0.254 -11.331 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.483 0.876 -12.638 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.849 1.713 -11.143 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.994 1.085 -11.538 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.497 -0.477 -10.919 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.868 -1.142 -13.281 1.00 0.00 H new ATOM 0 HE3 LYS A 22 3.540 0.377 -13.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 5.140 -1.414 -14.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 5.691 -0.264 -12.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.040 -1.736 -12.371 1.00 0.00 H new ATOM 412 N GLY A 23 -1.271 -0.952 -8.769 1.00 0.00 N ATOM 413 CA GLY A 23 -2.137 -1.958 -8.097 1.00 0.00 C ATOM 414 C GLY A 23 -2.472 -1.533 -6.673 1.00 0.00 C ATOM 415 O GLY A 23 -3.483 -1.939 -6.099 1.00 0.00 O ATOM 0 H GLY A 23 -1.776 -0.228 -9.280 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.057 -2.088 -8.667 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.632 -2.924 -8.082 1.00 0.00 H new ATOM 419 N TRP A 24 -1.561 -0.748 -6.115 1.00 0.00 N ATOM 420 CA TRP A 24 -1.604 -0.245 -4.766 1.00 0.00 C ATOM 421 C TRP A 24 -2.698 0.803 -4.497 1.00 0.00 C ATOM 422 O TRP A 24 -2.988 1.645 -5.350 1.00 0.00 O ATOM 423 CB TRP A 24 -0.227 0.356 -4.506 1.00 0.00 C ATOM 424 CG TRP A 24 0.825 -0.690 -4.489 1.00 0.00 C ATOM 425 CD1 TRP A 24 1.809 -0.907 -5.406 1.00 0.00 C ATOM 426 CD2 TRP A 24 0.975 -1.690 -3.494 1.00 0.00 C ATOM 427 NE1 TRP A 24 2.579 -1.995 -5.023 1.00 0.00 N ATOM 428 CE2 TRP A 24 2.062 -2.512 -3.870 1.00 0.00 C ATOM 429 CE3 TRP A 24 0.296 -1.962 -2.325 1.00 0.00 C ATOM 430 CZ2 TRP A 24 2.459 -3.607 -3.112 1.00 0.00 C ATOM 431 CZ3 TRP A 24 0.687 -3.057 -1.573 1.00 0.00 C ATOM 432 CH2 TRP A 24 1.743 -3.871 -1.978 1.00 0.00 C ATOM 0 H TRP A 24 -0.734 -0.434 -6.624 1.00 0.00 H new ATOM 0 HA TRP A 24 -1.855 -1.067 -4.096 1.00 0.00 H new ATOM 0 HB2 TRP A 24 0.002 1.092 -5.277 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -0.233 0.884 -3.552 1.00 0.00 H new ATOM 0 HD1 TRP A 24 1.966 -0.319 -6.298 1.00 0.00 H new ATOM 0 HE1 TRP A 24 3.396 -2.350 -5.520 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -0.522 -1.335 -2.003 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 3.296 -4.222 -3.406 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 0.164 -3.284 -0.656 1.00 0.00 H new ATOM 0 HH2 TRP A 24 2.002 -4.733 -1.381 1.00 0.00 H new ATOM 443 N GLU A 25 -3.275 0.757 -3.278 1.00 0.00 N ATOM 444 CA GLU A 25 -4.308 1.709 -2.856 1.00 0.00 C ATOM 445 C GLU A 25 -4.245 1.901 -1.338 1.00 0.00 C ATOM 446 O GLU A 25 -4.477 0.955 -0.582 1.00 0.00 O ATOM 447 CB GLU A 25 -5.708 1.228 -3.266 1.00 0.00 C ATOM 448 CG GLU A 25 -6.033 1.462 -4.735 1.00 0.00 C ATOM 449 CD GLU A 25 -5.791 0.236 -5.602 1.00 0.00 C ATOM 450 OE1 GLU A 25 -6.175 -0.878 -5.184 1.00 0.00 O ATOM 451 OE2 GLU A 25 -5.221 0.392 -6.702 1.00 0.00 O ATOM 0 H GLU A 25 -3.037 0.064 -2.569 1.00 0.00 H new ATOM 0 HA GLU A 25 -4.119 2.661 -3.353 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -5.794 0.163 -3.050 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -6.451 1.738 -2.653 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.076 1.764 -4.827 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -5.428 2.288 -5.108 1.00 0.00 H new ATOM 458 N LYS A 26 -3.910 3.118 -0.892 1.00 0.00 N ATOM 459 CA LYS A 26 -3.800 3.397 0.547 1.00 0.00 C ATOM 460 C LYS A 26 -5.175 3.284 1.220 1.00 0.00 C ATOM 461 O LYS A 26 -6.150 3.896 0.778 1.00 0.00 O ATOM 462 CB LYS A 26 -3.151 4.819 0.797 1.00 0.00 C ATOM 463 CG LYS A 26 -3.143 5.329 2.252 1.00 0.00 C ATOM 464 CD LYS A 26 -2.338 6.615 2.367 1.00 0.00 C ATOM 465 CE LYS A 26 -1.934 6.891 3.815 1.00 0.00 C ATOM 466 NZ LYS A 26 -1.069 8.098 3.931 1.00 0.00 N ATOM 0 H LYS A 26 -3.713 3.916 -1.496 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.143 2.652 0.996 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.121 4.791 0.440 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.681 5.548 0.184 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.165 5.503 2.587 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.718 4.568 2.907 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.445 6.544 1.746 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.926 7.450 1.986 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.829 7.027 4.422 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.405 6.026 4.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.817 8.250 4.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.203 7.959 3.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.582 8.929 3.573 1.00 0.00 H new ATOM 480 N ARG A 27 -5.233 2.481 2.291 1.00 0.00 N ATOM 481 CA ARG A 27 -6.468 2.253 3.041 1.00 0.00 C ATOM 482 C ARG A 27 -6.301 2.655 4.501 1.00 0.00 C ATOM 483 O ARG A 27 -5.197 2.940 4.970 1.00 0.00 O ATOM 484 CB ARG A 27 -6.897 0.765 2.959 1.00 0.00 C ATOM 485 CG ARG A 27 -8.325 0.529 2.478 1.00 0.00 C ATOM 486 CD ARG A 27 -9.319 1.577 2.963 1.00 0.00 C ATOM 487 NE ARG A 27 -10.499 1.651 2.101 1.00 0.00 N ATOM 488 CZ ARG A 27 -10.545 2.323 0.947 1.00 0.00 C ATOM 489 NH1 ARG A 27 -9.476 2.982 0.503 1.00 0.00 N ATOM 490 NH2 ARG A 27 -11.665 2.334 0.231 1.00 0.00 N ATOM 0 H ARG A 27 -4.427 1.975 2.658 1.00 0.00 H new ATOM 0 HA ARG A 27 -7.244 2.872 2.591 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -6.214 0.242 2.290 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.783 0.315 3.945 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -8.333 0.511 1.388 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -8.654 -0.454 2.815 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -9.628 1.341 3.981 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.832 2.552 2.996 1.00 0.00 H new ATOM 0 HE ARG A 27 -11.340 1.158 2.400 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -8.612 2.977 1.045 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -9.521 3.492 -0.379 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -12.487 1.830 0.563 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -11.702 2.846 -0.650 1.00 0.00 H new ATOM 504 N TRP A 28 -7.419 2.661 5.200 1.00 0.00 N ATOM 505 CA TRP A 28 -7.466 3.015 6.617 1.00 0.00 C ATOM 506 C TRP A 28 -7.266 1.778 7.498 1.00 0.00 C ATOM 507 O TRP A 28 -7.775 0.698 7.193 1.00 0.00 O ATOM 508 CB TRP A 28 -8.810 3.680 6.943 1.00 0.00 C ATOM 509 CG TRP A 28 -8.951 4.118 8.368 1.00 0.00 C ATOM 510 CD1 TRP A 28 -10.039 3.931 9.160 1.00 0.00 C ATOM 511 CD2 TRP A 28 -7.990 4.821 9.165 1.00 0.00 C ATOM 512 NE1 TRP A 28 -9.819 4.459 10.403 1.00 0.00 N ATOM 513 CE2 TRP A 28 -8.566 5.013 10.435 1.00 0.00 C ATOM 514 CE3 TRP A 28 -6.699 5.301 8.934 1.00 0.00 C ATOM 515 CZ2 TRP A 28 -7.897 5.665 11.467 1.00 0.00 C ATOM 516 CZ3 TRP A 28 -6.036 5.948 9.958 1.00 0.00 C ATOM 517 CH2 TRP A 28 -6.634 6.124 11.211 1.00 0.00 C ATOM 0 H TRP A 28 -8.328 2.420 4.805 1.00 0.00 H new ATOM 0 HA TRP A 28 -6.656 3.715 6.824 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -8.940 4.546 6.294 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -9.614 2.982 6.708 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -10.948 3.436 8.852 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -10.480 4.443 11.180 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.228 5.168 7.971 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -8.358 5.803 12.434 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -5.038 6.325 9.789 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -6.087 6.632 11.991 1.00 0.00 H new ATOM 528 N ASP A 29 -6.532 1.953 8.598 1.00 0.00 N ATOM 529 CA ASP A 29 -6.268 0.861 9.540 1.00 0.00 C ATOM 530 C ASP A 29 -6.831 1.189 10.922 1.00 0.00 C ATOM 531 O ASP A 29 -7.432 0.287 11.542 1.00 0.00 O ATOM 532 CB ASP A 29 -4.762 0.580 9.645 1.00 0.00 C ATOM 533 CG ASP A 29 -4.467 -0.820 10.146 1.00 0.00 C ATOM 534 OD1 ASP A 29 -4.439 -1.016 11.380 1.00 0.00 O ATOM 535 OD2 ASP A 29 -4.262 -1.720 9.305 1.00 0.00 O ATOM 536 OXT ASP A 29 -6.663 2.343 11.375 1.00 0.00 O ATOM 0 H ASP A 29 -6.108 2.843 8.860 1.00 0.00 H new ATOM 0 HA ASP A 29 -6.765 -0.032 9.160 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -4.301 0.717 8.667 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -4.306 1.307 10.317 1.00 0.00 H new TER 541 ASP A 29