USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 261 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 1 TYR N :NH3+ 138:sc= 0.222 (180deg=0.0189) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= 0.72 K(o=0.72,f=-0.15) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 MET CE :methyl 165:sc= -0.0416 (180deg=-0.354) USER MOD Single : A 8 THR OG1 : rot -160:sc= 0.893 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -142:sc= -0.0474 (180deg=-0.393) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0218) USER MOD Single : A 27 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0156) USER MOD Single : A 28 LYS NZ :NH3+ -170:sc=-0.00135 (180deg=-0.0952) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -11.548 0.050 3.651 1.00 0.00 N ATOM 2 CA TYR A 1 -11.095 0.911 2.570 1.00 0.00 C ATOM 3 C TYR A 1 -9.795 0.373 2.034 1.00 0.00 C ATOM 4 O TYR A 1 -9.402 -0.751 2.371 1.00 0.00 O ATOM 5 CB TYR A 1 -10.903 2.351 3.074 1.00 0.00 C ATOM 6 CG TYR A 1 -12.173 3.004 3.555 1.00 0.00 C ATOM 7 CD1 TYR A 1 -12.421 3.181 4.908 1.00 0.00 C ATOM 8 CD2 TYR A 1 -13.133 3.430 2.652 1.00 0.00 C ATOM 9 CE1 TYR A 1 -13.591 3.761 5.343 1.00 0.00 C ATOM 10 CE2 TYR A 1 -14.300 4.012 3.081 1.00 0.00 C ATOM 11 CZ TYR A 1 -14.523 4.175 4.423 1.00 0.00 C ATOM 12 OH TYR A 1 -15.694 4.733 4.846 1.00 0.00 O ATOM 0 H1 TYR A 1 -11.913 0.634 4.430 1.00 0.00 H new ATOM 0 H2 TYR A 1 -12.303 -0.575 3.304 1.00 0.00 H new ATOM 0 H3 TYR A 1 -10.752 -0.525 3.993 1.00 0.00 H new ATOM 0 HA TYR A 1 -11.844 0.925 1.778 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -10.177 2.347 3.887 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -10.478 2.953 2.271 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -11.686 2.859 5.631 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -12.961 3.302 1.594 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -13.775 3.890 6.399 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -15.039 4.340 2.364 1.00 0.00 H new ATOM 0 HH TYR A 1 -16.242 4.972 4.069 1.00 0.00 H new ATOM 24 N CYS A 2 -9.138 1.126 1.184 1.00 0.00 N ATOM 25 CA CYS A 2 -7.858 0.719 0.704 1.00 0.00 C ATOM 26 C CYS A 2 -6.815 1.100 1.730 1.00 0.00 C ATOM 27 O CYS A 2 -7.031 2.026 2.540 1.00 0.00 O ATOM 28 CB CYS A 2 -7.547 1.324 -0.673 1.00 0.00 C ATOM 29 SG CYS A 2 -7.566 3.153 -0.751 1.00 0.00 S ATOM 0 H CYS A 2 -9.474 2.017 0.818 1.00 0.00 H new ATOM 0 HA CYS A 2 -7.852 -0.362 0.566 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.565 0.974 -0.991 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.271 0.939 -1.392 1.00 0.00 H new ATOM 34 N GLN A 3 -5.719 0.413 1.721 1.00 0.00 N ATOM 35 CA GLN A 3 -4.692 0.650 2.683 1.00 0.00 C ATOM 36 C GLN A 3 -3.836 1.796 2.256 1.00 0.00 C ATOM 37 O GLN A 3 -3.415 1.875 1.104 1.00 0.00 O ATOM 38 CB GLN A 3 -3.851 -0.593 2.903 1.00 0.00 C ATOM 39 CG GLN A 3 -4.643 -1.783 3.387 1.00 0.00 C ATOM 40 CD GLN A 3 -5.296 -1.531 4.729 1.00 0.00 C ATOM 41 OE1 GLN A 3 -6.446 -1.088 4.815 1.00 0.00 O ATOM 42 NE2 GLN A 3 -4.566 -1.765 5.772 1.00 0.00 N ATOM 0 H GLN A 3 -5.511 -0.326 1.049 1.00 0.00 H new ATOM 0 HA GLN A 3 -5.167 0.903 3.631 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -3.353 -0.854 1.969 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -3.069 -0.368 3.629 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -5.410 -2.029 2.653 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -3.985 -2.648 3.463 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -3.620 -2.131 5.661 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -4.936 -1.583 6.705 1.00 0.00 H new ATOM 51 N LYS A 4 -3.618 2.687 3.174 1.00 0.00 N ATOM 52 CA LYS A 4 -2.861 3.874 2.935 1.00 0.00 C ATOM 53 C LYS A 4 -1.393 3.597 3.175 1.00 0.00 C ATOM 54 O LYS A 4 -1.048 2.589 3.784 1.00 0.00 O ATOM 55 CB LYS A 4 -3.359 4.974 3.854 1.00 0.00 C ATOM 56 CG LYS A 4 -4.837 5.276 3.690 1.00 0.00 C ATOM 57 CD LYS A 4 -5.311 6.303 4.692 1.00 0.00 C ATOM 58 CE LYS A 4 -6.778 6.618 4.500 1.00 0.00 C ATOM 59 NZ LYS A 4 -7.245 7.640 5.444 1.00 0.00 N ATOM 0 H LYS A 4 -3.969 2.606 4.128 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.985 4.195 1.901 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.167 4.687 4.888 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.787 5.882 3.664 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -5.024 5.640 2.680 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.412 4.358 3.810 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.145 5.932 5.703 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -4.724 7.215 4.587 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.945 6.963 3.479 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -7.365 5.709 4.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.255 7.828 5.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -7.109 7.301 6.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -6.703 8.516 5.304 1.00 0.00 H new ATOM 73 N TRP A 5 -0.550 4.514 2.744 1.00 0.00 N ATOM 74 CA TRP A 5 0.910 4.375 2.799 1.00 0.00 C ATOM 75 C TRP A 5 1.443 4.125 4.217 1.00 0.00 C ATOM 76 O TRP A 5 2.449 3.441 4.389 1.00 0.00 O ATOM 77 CB TRP A 5 1.602 5.603 2.170 1.00 0.00 C ATOM 78 CG TRP A 5 1.468 6.875 2.966 1.00 0.00 C ATOM 79 CD1 TRP A 5 0.320 7.510 3.322 1.00 0.00 C ATOM 80 CD2 TRP A 5 2.532 7.672 3.478 1.00 0.00 C ATOM 81 NE1 TRP A 5 0.604 8.638 4.043 1.00 0.00 N ATOM 82 CE2 TRP A 5 1.953 8.764 4.149 1.00 0.00 C ATOM 83 CE3 TRP A 5 3.916 7.565 3.444 1.00 0.00 C ATOM 84 CZ2 TRP A 5 2.712 9.737 4.773 1.00 0.00 C ATOM 85 CZ3 TRP A 5 4.667 8.534 4.062 1.00 0.00 C ATOM 86 CH2 TRP A 5 4.063 9.606 4.717 1.00 0.00 C ATOM 0 H TRP A 5 -0.856 5.397 2.336 1.00 0.00 H new ATOM 0 HA TRP A 5 1.153 3.487 2.215 1.00 0.00 H new ATOM 0 HB2 TRP A 5 2.661 5.380 2.041 1.00 0.00 H new ATOM 0 HB3 TRP A 5 1.188 5.767 1.175 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -0.675 7.172 3.071 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -0.084 9.279 4.437 1.00 0.00 H new ATOM 0 HE3 TRP A 5 4.392 6.736 2.941 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 2.249 10.568 5.285 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 5.745 8.464 4.040 1.00 0.00 H new ATOM 0 HH2 TRP A 5 4.684 10.351 5.192 1.00 0.00 H new ATOM 97 N MET A 6 0.776 4.662 5.233 1.00 0.00 N ATOM 98 CA MET A 6 1.242 4.456 6.595 1.00 0.00 C ATOM 99 C MET A 6 0.886 3.058 7.068 1.00 0.00 C ATOM 100 O MET A 6 1.562 2.473 7.914 1.00 0.00 O ATOM 101 CB MET A 6 0.679 5.495 7.567 1.00 0.00 C ATOM 102 CG MET A 6 1.220 5.323 8.982 1.00 0.00 C ATOM 103 SD MET A 6 0.589 6.523 10.174 1.00 0.00 S ATOM 104 CE MET A 6 -1.149 6.092 10.193 1.00 0.00 C ATOM 0 H MET A 6 -0.067 5.229 5.143 1.00 0.00 H new ATOM 0 HA MET A 6 2.326 4.574 6.583 1.00 0.00 H new ATOM 0 HB2 MET A 6 0.923 6.495 7.207 1.00 0.00 H new ATOM 0 HB3 MET A 6 -0.408 5.419 7.585 1.00 0.00 H new ATOM 0 HG2 MET A 6 0.976 4.320 9.331 1.00 0.00 H new ATOM 0 HG3 MET A 6 2.307 5.395 8.953 1.00 0.00 H new ATOM 0 HE1 MET A 6 -1.628 6.549 11.059 1.00 0.00 H new ATOM 0 HE2 MET A 6 -1.624 6.456 9.282 1.00 0.00 H new ATOM 0 HE3 MET A 6 -1.255 5.009 10.249 1.00 0.00 H new ATOM 114 N TRP A 7 -0.137 2.522 6.491 1.00 0.00 N ATOM 115 CA TRP A 7 -0.642 1.224 6.862 1.00 0.00 C ATOM 116 C TRP A 7 0.083 0.144 6.066 1.00 0.00 C ATOM 117 O TRP A 7 1.009 0.429 5.283 1.00 0.00 O ATOM 118 CB TRP A 7 -2.166 1.135 6.624 1.00 0.00 C ATOM 119 CG TRP A 7 -2.991 2.158 7.372 1.00 0.00 C ATOM 120 CD1 TRP A 7 -2.617 2.906 8.455 1.00 0.00 C ATOM 121 CD2 TRP A 7 -4.349 2.517 7.095 1.00 0.00 C ATOM 122 NE1 TRP A 7 -3.652 3.729 8.839 1.00 0.00 N ATOM 123 CE2 TRP A 7 -4.725 3.506 8.021 1.00 0.00 C ATOM 124 CE3 TRP A 7 -5.277 2.106 6.146 1.00 0.00 C ATOM 125 CZ2 TRP A 7 -5.988 4.085 8.021 1.00 0.00 C ATOM 126 CZ3 TRP A 7 -6.532 2.676 6.144 1.00 0.00 C ATOM 127 CH2 TRP A 7 -6.877 3.658 7.074 1.00 0.00 C ATOM 0 H TRP A 7 -0.659 2.971 5.738 1.00 0.00 H new ATOM 0 HA TRP A 7 -0.459 1.070 7.926 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.359 1.245 5.557 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -2.505 0.139 6.908 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.652 2.858 8.938 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.623 4.397 9.609 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -5.018 1.350 5.420 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -6.257 4.843 8.741 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -7.259 2.358 5.412 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -7.867 4.089 7.045 1.00 0.00 H new ATOM 138 N THR A 8 -0.302 -1.071 6.268 1.00 0.00 N ATOM 139 CA THR A 8 0.298 -2.174 5.587 1.00 0.00 C ATOM 140 C THR A 8 -0.775 -2.860 4.742 1.00 0.00 C ATOM 141 O THR A 8 -1.975 -2.654 5.000 1.00 0.00 O ATOM 142 CB THR A 8 0.868 -3.168 6.631 1.00 0.00 C ATOM 143 OG1 THR A 8 -0.187 -3.608 7.496 1.00 0.00 O ATOM 144 CG2 THR A 8 1.953 -2.507 7.479 1.00 0.00 C ATOM 0 H THR A 8 -1.047 -1.331 6.914 1.00 0.00 H new ATOM 0 HA THR A 8 1.109 -1.832 4.944 1.00 0.00 H new ATOM 0 HB THR A 8 1.301 -4.013 6.096 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.196 -3.966 8.324 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.337 -3.225 8.204 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.766 -2.173 6.834 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.532 -1.650 8.005 1.00 0.00 H new ATOM 152 N CYS A 9 -0.410 -3.639 3.731 1.00 0.00 N ATOM 153 CA CYS A 9 -1.441 -4.345 3.021 1.00 0.00 C ATOM 154 C CYS A 9 -1.163 -5.821 3.039 1.00 0.00 C ATOM 155 O CYS A 9 -0.094 -6.249 3.501 1.00 0.00 O ATOM 156 CB CYS A 9 -1.686 -3.793 1.613 1.00 0.00 C ATOM 157 SG CYS A 9 -0.259 -3.819 0.509 1.00 0.00 S ATOM 0 H CYS A 9 0.545 -3.787 3.404 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.382 -4.179 3.545 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.491 -4.366 1.152 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.037 -2.765 1.701 1.00 0.00 H new ATOM 162 N ASP A 10 -2.098 -6.601 2.570 1.00 0.00 N ATOM 163 CA ASP A 10 -1.997 -8.042 2.630 1.00 0.00 C ATOM 164 C ASP A 10 -2.847 -8.587 1.490 1.00 0.00 C ATOM 165 O ASP A 10 -3.216 -7.829 0.600 1.00 0.00 O ATOM 166 CB ASP A 10 -2.522 -8.527 4.016 1.00 0.00 C ATOM 167 CG ASP A 10 -2.221 -9.987 4.312 1.00 0.00 C ATOM 168 OD1 ASP A 10 -1.174 -10.288 4.908 1.00 0.00 O ATOM 169 OD2 ASP A 10 -3.025 -10.856 3.932 1.00 0.00 O ATOM 0 H ASP A 10 -2.955 -6.260 2.134 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.970 -8.391 2.525 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.080 -7.909 4.798 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -3.600 -8.372 4.060 1.00 0.00 H new ATOM 174 N SER A 11 -3.178 -9.841 1.515 1.00 0.00 N ATOM 175 CA SER A 11 -3.973 -10.441 0.493 1.00 0.00 C ATOM 176 C SER A 11 -5.428 -10.002 0.669 1.00 0.00 C ATOM 177 O SER A 11 -6.159 -9.817 -0.306 1.00 0.00 O ATOM 178 CB SER A 11 -3.834 -11.969 0.571 1.00 0.00 C ATOM 179 OG SER A 11 -4.532 -12.617 -0.470 1.00 0.00 O ATOM 0 H SER A 11 -2.899 -10.484 2.256 1.00 0.00 H new ATOM 0 HA SER A 11 -3.634 -10.120 -0.492 1.00 0.00 H new ATOM 0 HB2 SER A 11 -2.779 -12.240 0.524 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.210 -12.319 1.532 1.00 0.00 H new ATOM 0 HG SER A 11 -4.418 -13.587 -0.386 1.00 0.00 H new ATOM 185 N GLU A 12 -5.830 -9.801 1.917 1.00 0.00 N ATOM 186 CA GLU A 12 -7.192 -9.371 2.221 1.00 0.00 C ATOM 187 C GLU A 12 -7.283 -7.851 2.201 1.00 0.00 C ATOM 188 O GLU A 12 -8.321 -7.275 1.883 1.00 0.00 O ATOM 189 CB GLU A 12 -7.597 -9.840 3.600 1.00 0.00 C ATOM 190 CG GLU A 12 -7.391 -11.310 3.860 1.00 0.00 C ATOM 191 CD GLU A 12 -7.837 -11.677 5.240 1.00 0.00 C ATOM 192 OE1 GLU A 12 -7.288 -11.126 6.216 1.00 0.00 O ATOM 193 OE2 GLU A 12 -8.749 -12.507 5.378 1.00 0.00 O ATOM 0 H GLU A 12 -5.235 -9.928 2.735 1.00 0.00 H new ATOM 0 HA GLU A 12 -7.852 -9.800 1.467 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.032 -9.273 4.340 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -8.650 -9.604 3.753 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.947 -11.894 3.127 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -6.338 -11.561 3.735 1.00 0.00 H new ATOM 200 N ARG A 13 -6.205 -7.212 2.577 1.00 0.00 N ATOM 201 CA ARG A 13 -6.180 -5.773 2.650 1.00 0.00 C ATOM 202 C ARG A 13 -5.532 -5.206 1.407 1.00 0.00 C ATOM 203 O ARG A 13 -4.331 -5.355 1.212 1.00 0.00 O ATOM 204 CB ARG A 13 -5.447 -5.315 3.919 1.00 0.00 C ATOM 205 CG ARG A 13 -6.136 -5.749 5.206 1.00 0.00 C ATOM 206 CD ARG A 13 -5.396 -5.272 6.455 1.00 0.00 C ATOM 207 NE ARG A 13 -4.076 -5.911 6.628 1.00 0.00 N ATOM 208 CZ ARG A 13 -2.972 -5.276 7.072 1.00 0.00 C ATOM 209 NH1 ARG A 13 -3.044 -4.014 7.462 1.00 0.00 N ATOM 210 NH2 ARG A 13 -1.820 -5.922 7.186 1.00 0.00 N ATOM 0 H ARG A 13 -5.330 -7.667 2.838 1.00 0.00 H new ATOM 0 HA ARG A 13 -7.202 -5.399 2.703 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.432 -5.713 3.907 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.363 -4.228 3.909 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -7.154 -5.359 5.219 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -6.211 -6.836 5.225 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -5.265 -4.191 6.401 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -6.009 -5.476 7.333 1.00 0.00 H new ATOM 0 HE ARG A 13 -3.993 -6.901 6.396 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.935 -3.520 7.427 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.208 -3.535 7.798 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.762 -6.909 6.937 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.991 -5.432 7.523 1.00 0.00 H new ATOM 224 N LYS A 14 -6.311 -4.551 0.592 1.00 0.00 N ATOM 225 CA LYS A 14 -5.827 -4.006 -0.661 1.00 0.00 C ATOM 226 C LYS A 14 -5.367 -2.567 -0.479 1.00 0.00 C ATOM 227 O LYS A 14 -6.060 -1.758 0.123 1.00 0.00 O ATOM 228 CB LYS A 14 -6.890 -4.154 -1.778 1.00 0.00 C ATOM 229 CG LYS A 14 -8.252 -3.537 -1.468 1.00 0.00 C ATOM 230 CD LYS A 14 -9.283 -3.900 -2.534 1.00 0.00 C ATOM 231 CE LYS A 14 -10.640 -3.286 -2.222 1.00 0.00 C ATOM 232 NZ LYS A 14 -11.701 -3.718 -3.160 1.00 0.00 N ATOM 0 H LYS A 14 -7.300 -4.376 0.771 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.957 -4.581 -0.980 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.502 -3.698 -2.689 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.029 -5.215 -1.986 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.597 -3.883 -0.493 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.157 -2.453 -1.406 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.940 -3.553 -3.508 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -9.378 -4.984 -2.597 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.929 -3.555 -1.206 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.556 -2.200 -2.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -12.601 -3.268 -2.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.444 -3.438 -4.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.805 -4.752 -3.114 1.00 0.00 H new ATOM 246 N CYS A 15 -4.195 -2.274 -0.969 1.00 0.00 N ATOM 247 CA CYS A 15 -3.585 -0.967 -0.809 1.00 0.00 C ATOM 248 C CYS A 15 -4.140 -0.006 -1.854 1.00 0.00 C ATOM 249 O CYS A 15 -4.596 -0.440 -2.928 1.00 0.00 O ATOM 250 CB CYS A 15 -2.067 -1.098 -0.931 1.00 0.00 C ATOM 251 SG CYS A 15 -1.096 0.306 -0.307 1.00 0.00 S ATOM 0 H CYS A 15 -3.625 -2.935 -1.496 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.820 -0.566 0.177 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.755 -1.996 -0.398 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.818 -1.249 -1.981 1.00 0.00 H new ATOM 256 N CYS A 16 -4.136 1.270 -1.535 1.00 0.00 N ATOM 257 CA CYS A 16 -4.672 2.295 -2.406 1.00 0.00 C ATOM 258 C CYS A 16 -3.912 2.384 -3.723 1.00 0.00 C ATOM 259 O CYS A 16 -2.698 2.129 -3.794 1.00 0.00 O ATOM 260 CB CYS A 16 -4.690 3.657 -1.703 1.00 0.00 C ATOM 261 SG CYS A 16 -5.698 3.721 -0.176 1.00 0.00 S ATOM 0 H CYS A 16 -3.758 1.629 -0.658 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.697 2.009 -2.640 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.666 3.936 -1.457 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.066 4.405 -2.401 1.00 0.00 H new ATOM 266 N LYS A 17 -4.637 2.685 -4.764 1.00 0.00 N ATOM 267 CA LYS A 17 -4.071 2.859 -6.070 1.00 0.00 C ATOM 268 C LYS A 17 -3.291 4.152 -6.100 1.00 0.00 C ATOM 269 O LYS A 17 -3.787 5.202 -5.666 1.00 0.00 O ATOM 270 CB LYS A 17 -5.164 2.818 -7.129 1.00 0.00 C ATOM 271 CG LYS A 17 -5.936 1.513 -7.096 1.00 0.00 C ATOM 272 CD LYS A 17 -7.008 1.445 -8.160 1.00 0.00 C ATOM 273 CE LYS A 17 -7.785 0.138 -8.063 1.00 0.00 C ATOM 274 NZ LYS A 17 -6.896 -1.042 -8.166 1.00 0.00 N ATOM 0 H LYS A 17 -5.648 2.818 -4.728 1.00 0.00 H new ATOM 0 HA LYS A 17 -3.384 2.043 -6.295 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.851 3.650 -6.974 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.719 2.952 -8.115 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.243 0.682 -7.229 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.395 1.391 -6.115 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.690 2.288 -8.049 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.553 1.530 -9.147 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.323 0.105 -7.116 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -8.532 0.100 -8.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.370 -1.787 -8.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.012 -0.770 -8.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.680 -1.398 -7.213 1.00 0.00 H new ATOM 288 N GLY A 18 -2.078 4.064 -6.579 1.00 0.00 N ATOM 289 CA GLY A 18 -1.165 5.175 -6.526 1.00 0.00 C ATOM 290 C GLY A 18 -0.104 4.904 -5.484 1.00 0.00 C ATOM 291 O GLY A 18 0.823 5.686 -5.282 1.00 0.00 O ATOM 0 H GLY A 18 -1.696 3.224 -7.015 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.702 5.326 -7.501 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -1.703 6.091 -6.283 1.00 0.00 H new ATOM 295 N MET A 19 -0.264 3.792 -4.807 1.00 0.00 N ATOM 296 CA MET A 19 0.660 3.328 -3.801 1.00 0.00 C ATOM 297 C MET A 19 1.165 1.952 -4.204 1.00 0.00 C ATOM 298 O MET A 19 0.663 1.369 -5.166 1.00 0.00 O ATOM 299 CB MET A 19 -0.039 3.263 -2.431 1.00 0.00 C ATOM 300 CG MET A 19 -0.496 4.612 -1.913 1.00 0.00 C ATOM 301 SD MET A 19 -1.469 4.506 -0.404 1.00 0.00 S ATOM 302 CE MET A 19 -1.935 6.223 -0.191 1.00 0.00 C ATOM 0 H MET A 19 -1.060 3.170 -4.944 1.00 0.00 H new ATOM 0 HA MET A 19 1.500 4.018 -3.721 1.00 0.00 H new ATOM 0 HB2 MET A 19 -0.902 2.601 -2.505 1.00 0.00 H new ATOM 0 HB3 MET A 19 0.643 2.818 -1.706 1.00 0.00 H new ATOM 0 HG2 MET A 19 0.378 5.237 -1.730 1.00 0.00 H new ATOM 0 HG3 MET A 19 -1.087 5.107 -2.683 1.00 0.00 H new ATOM 0 HE1 MET A 19 -2.545 6.326 0.706 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.038 6.834 -0.092 1.00 0.00 H new ATOM 0 HE3 MET A 19 -2.506 6.555 -1.058 1.00 0.00 H new ATOM 312 N VAL A 20 2.149 1.457 -3.513 1.00 0.00 N ATOM 313 CA VAL A 20 2.689 0.147 -3.762 1.00 0.00 C ATOM 314 C VAL A 20 2.249 -0.771 -2.638 1.00 0.00 C ATOM 315 O VAL A 20 2.430 -0.443 -1.453 1.00 0.00 O ATOM 316 CB VAL A 20 4.243 0.174 -3.835 1.00 0.00 C ATOM 317 CG1 VAL A 20 4.811 -1.221 -4.060 1.00 0.00 C ATOM 318 CG2 VAL A 20 4.713 1.116 -4.932 1.00 0.00 C ATOM 0 H VAL A 20 2.607 1.956 -2.750 1.00 0.00 H new ATOM 0 HA VAL A 20 2.320 -0.210 -4.723 1.00 0.00 H new ATOM 0 HB VAL A 20 4.612 0.540 -2.877 1.00 0.00 H new ATOM 0 HG11 VAL A 20 5.899 -1.168 -4.106 1.00 0.00 H new ATOM 0 HG12 VAL A 20 4.514 -1.872 -3.237 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.427 -1.623 -4.998 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.802 1.120 -4.966 1.00 0.00 H new ATOM 0 HG22 VAL A 20 4.321 0.781 -5.892 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.353 2.124 -4.725 1.00 0.00 H new ATOM 328 N CYS A 21 1.655 -1.881 -2.997 1.00 0.00 N ATOM 329 CA CYS A 21 1.182 -2.830 -2.032 1.00 0.00 C ATOM 330 C CYS A 21 2.281 -3.840 -1.752 1.00 0.00 C ATOM 331 O CYS A 21 2.868 -4.404 -2.683 1.00 0.00 O ATOM 332 CB CYS A 21 -0.081 -3.531 -2.538 1.00 0.00 C ATOM 333 SG CYS A 21 -0.979 -4.508 -1.264 1.00 0.00 S ATOM 0 H CYS A 21 1.488 -2.148 -3.967 1.00 0.00 H new ATOM 0 HA CYS A 21 0.925 -2.310 -1.109 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.758 -2.781 -2.945 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.192 -4.194 -3.359 1.00 0.00 H new ATOM 338 N ARG A 22 2.548 -4.057 -0.487 1.00 0.00 N ATOM 339 CA ARG A 22 3.577 -4.920 -0.026 1.00 0.00 C ATOM 340 C ARG A 22 3.319 -5.148 1.473 1.00 0.00 C ATOM 341 O ARG A 22 2.214 -4.747 1.980 1.00 0.00 O ATOM 342 CB ARG A 22 4.907 -4.219 -0.260 1.00 0.00 C ATOM 343 CG ARG A 22 6.076 -5.155 -0.277 1.00 0.00 C ATOM 344 CD ARG A 22 7.308 -4.445 -0.645 1.00 0.00 C ATOM 345 NE ARG A 22 7.313 -3.983 -2.036 1.00 0.00 N ATOM 346 CZ ARG A 22 7.902 -2.857 -2.472 1.00 0.00 C ATOM 347 NH1 ARG A 22 8.472 -2.009 -1.615 1.00 0.00 N ATOM 348 NH2 ARG A 22 7.915 -2.577 -3.765 1.00 0.00 N ATOM 0 H ARG A 22 2.027 -3.614 0.269 1.00 0.00 H new ATOM 0 HA ARG A 22 3.596 -5.879 -0.543 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.865 -3.684 -1.209 1.00 0.00 H new ATOM 0 HB3 ARG A 22 5.059 -3.473 0.520 1.00 0.00 H new ATOM 0 HG2 ARG A 22 6.195 -5.613 0.705 1.00 0.00 H new ATOM 0 HG3 ARG A 22 5.891 -5.962 -0.986 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.438 -3.588 0.016 1.00 0.00 H new ATOM 0 HD3 ARG A 22 8.161 -5.104 -0.484 1.00 0.00 H new ATOM 0 HE ARG A 22 6.832 -4.561 -2.726 1.00 0.00 H new ATOM 0 HH11 ARG A 22 8.464 -2.212 -0.615 1.00 0.00 H new ATOM 0 HH12 ARG A 22 8.916 -1.158 -1.959 1.00 0.00 H new ATOM 0 HH21 ARG A 22 7.478 -3.216 -4.430 1.00 0.00 H new ATOM 0 HH22 ARG A 22 8.362 -1.722 -4.097 1.00 0.00 H new ATOM 362 N LEU A 23 4.284 -5.789 2.182 1.00 0.00 N ATOM 363 CA LEU A 23 4.229 -6.000 3.640 1.00 0.00 C ATOM 364 C LEU A 23 3.729 -4.743 4.326 1.00 0.00 C ATOM 365 O LEU A 23 2.885 -4.810 5.208 1.00 0.00 O ATOM 366 CB LEU A 23 5.618 -6.379 4.182 1.00 0.00 C ATOM 367 CG LEU A 23 5.705 -6.646 5.695 1.00 0.00 C ATOM 368 CD1 LEU A 23 4.848 -7.842 6.093 1.00 0.00 C ATOM 369 CD2 LEU A 23 7.149 -6.852 6.123 1.00 0.00 C ATOM 0 H LEU A 23 5.124 -6.174 1.749 1.00 0.00 H new ATOM 0 HA LEU A 23 3.540 -6.819 3.848 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.960 -7.270 3.656 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.313 -5.577 3.935 1.00 0.00 H new ATOM 0 HG LEU A 23 5.316 -5.769 6.212 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.929 -8.007 7.167 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.808 -7.646 5.834 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.193 -8.730 5.563 1.00 0.00 H new ATOM 0 HD21 LEU A 23 7.187 -7.039 7.196 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.568 -7.706 5.591 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.729 -5.959 5.890 1.00 0.00 H new ATOM 381 N TRP A 24 4.233 -3.609 3.885 1.00 0.00 N ATOM 382 CA TRP A 24 3.722 -2.342 4.300 1.00 0.00 C ATOM 383 C TRP A 24 3.512 -1.506 3.039 1.00 0.00 C ATOM 384 O TRP A 24 4.209 -1.741 2.031 1.00 0.00 O ATOM 385 CB TRP A 24 4.644 -1.635 5.325 1.00 0.00 C ATOM 386 CG TRP A 24 5.954 -1.137 4.798 1.00 0.00 C ATOM 387 CD1 TRP A 24 6.161 0.047 4.179 1.00 0.00 C ATOM 388 CD2 TRP A 24 7.233 -1.782 4.876 1.00 0.00 C ATOM 389 NE1 TRP A 24 7.484 0.188 3.844 1.00 0.00 N ATOM 390 CE2 TRP A 24 8.167 -0.920 4.266 1.00 0.00 C ATOM 391 CE3 TRP A 24 7.679 -2.998 5.396 1.00 0.00 C ATOM 392 CZ2 TRP A 24 9.515 -1.238 4.163 1.00 0.00 C ATOM 393 CZ3 TRP A 24 9.021 -3.313 5.294 1.00 0.00 C ATOM 394 CH2 TRP A 24 9.924 -2.436 4.683 1.00 0.00 C ATOM 0 H TRP A 24 5.010 -3.552 3.227 1.00 0.00 H new ATOM 0 HA TRP A 24 2.777 -2.477 4.827 1.00 0.00 H new ATOM 0 HB2 TRP A 24 4.101 -0.790 5.749 1.00 0.00 H new ATOM 0 HB3 TRP A 24 4.844 -2.328 6.142 1.00 0.00 H new ATOM 0 HD1 TRP A 24 5.393 0.779 3.977 1.00 0.00 H new ATOM 0 HE1 TRP A 24 7.892 0.988 3.360 1.00 0.00 H new ATOM 0 HE3 TRP A 24 6.988 -3.680 5.869 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 10.215 -0.565 3.690 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 9.378 -4.251 5.692 1.00 0.00 H new ATOM 0 HH2 TRP A 24 10.967 -2.711 4.620 1.00 0.00 H new ATOM 405 N CYS A 25 2.568 -0.586 3.057 1.00 0.00 N ATOM 406 CA CYS A 25 2.305 0.232 1.883 1.00 0.00 C ATOM 407 C CYS A 25 3.350 1.307 1.702 1.00 0.00 C ATOM 408 O CYS A 25 4.041 1.695 2.653 1.00 0.00 O ATOM 409 CB CYS A 25 0.903 0.842 1.897 1.00 0.00 C ATOM 410 SG CYS A 25 -0.445 -0.322 1.526 1.00 0.00 S ATOM 0 H CYS A 25 1.974 -0.385 3.861 1.00 0.00 H new ATOM 0 HA CYS A 25 2.359 -0.442 1.028 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.724 1.281 2.878 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.870 1.656 1.173 1.00 0.00 H new ATOM 415 N LYS A 26 3.468 1.780 0.497 1.00 0.00 N ATOM 416 CA LYS A 26 4.443 2.765 0.136 1.00 0.00 C ATOM 417 C LYS A 26 3.851 3.559 -1.002 1.00 0.00 C ATOM 418 O LYS A 26 2.961 3.075 -1.641 1.00 0.00 O ATOM 419 CB LYS A 26 5.711 2.023 -0.311 1.00 0.00 C ATOM 420 CG LYS A 26 6.885 2.901 -0.638 1.00 0.00 C ATOM 421 CD LYS A 26 8.132 2.066 -0.867 1.00 0.00 C ATOM 422 CE LYS A 26 9.380 2.924 -1.005 1.00 0.00 C ATOM 423 NZ LYS A 26 9.308 3.859 -2.141 1.00 0.00 N ATOM 0 H LYS A 26 2.876 1.485 -0.279 1.00 0.00 H new ATOM 0 HA LYS A 26 4.699 3.433 0.958 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.004 1.331 0.478 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.471 1.423 -1.189 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.668 3.491 -1.529 1.00 0.00 H new ATOM 0 HG3 LYS A 26 7.057 3.605 0.176 1.00 0.00 H new ATOM 0 HD2 LYS A 26 8.260 1.372 -0.036 1.00 0.00 H new ATOM 0 HD3 LYS A 26 8.005 1.465 -1.768 1.00 0.00 H new ATOM 0 HE2 LYS A 26 9.531 3.489 -0.085 1.00 0.00 H new ATOM 0 HE3 LYS A 26 10.248 2.277 -1.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 10.204 4.382 -2.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 9.141 3.327 -3.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 8.528 4.530 -1.990 1.00 0.00 H new ATOM 437 N LYS A 27 4.285 4.767 -1.232 1.00 0.00 N ATOM 438 CA LYS A 27 3.785 5.529 -2.312 1.00 0.00 C ATOM 439 C LYS A 27 4.469 5.090 -3.602 1.00 0.00 C ATOM 440 O LYS A 27 5.621 4.644 -3.594 1.00 0.00 O ATOM 441 CB LYS A 27 4.034 7.005 -2.031 1.00 0.00 C ATOM 442 CG LYS A 27 3.631 7.937 -3.134 1.00 0.00 C ATOM 443 CD LYS A 27 2.119 7.933 -3.376 1.00 0.00 C ATOM 444 CE LYS A 27 1.725 8.792 -4.579 1.00 0.00 C ATOM 445 NZ LYS A 27 2.060 10.219 -4.398 1.00 0.00 N ATOM 0 H LYS A 27 4.994 5.239 -0.670 1.00 0.00 H new ATOM 0 HA LYS A 27 2.713 5.371 -2.426 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.495 7.283 -1.126 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.095 7.146 -1.826 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.955 8.948 -2.888 1.00 0.00 H new ATOM 0 HG3 LYS A 27 4.144 7.653 -4.053 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.781 6.909 -3.536 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.609 8.301 -2.486 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.229 8.415 -5.469 1.00 0.00 H new ATOM 0 HE3 LYS A 27 0.654 8.694 -4.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 1.711 10.764 -5.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 1.614 10.573 -3.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 3.092 10.327 -4.326 1.00 0.00 H new ATOM 459 N LYS A 28 3.752 5.173 -4.675 1.00 0.00 N ATOM 460 CA LYS A 28 4.272 4.841 -5.971 1.00 0.00 C ATOM 461 C LYS A 28 4.794 6.105 -6.625 1.00 0.00 C ATOM 462 O LYS A 28 4.029 7.030 -6.901 1.00 0.00 O ATOM 463 CB LYS A 28 3.173 4.200 -6.822 1.00 0.00 C ATOM 464 CG LYS A 28 3.562 3.899 -8.258 1.00 0.00 C ATOM 465 CD LYS A 28 2.396 3.299 -9.034 1.00 0.00 C ATOM 466 CE LYS A 28 2.031 1.900 -8.548 1.00 0.00 C ATOM 467 NZ LYS A 28 3.091 0.912 -8.844 1.00 0.00 N ATOM 0 H LYS A 28 2.778 5.476 -4.682 1.00 0.00 H new ATOM 0 HA LYS A 28 5.088 4.124 -5.877 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.861 3.271 -6.344 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.307 4.862 -6.828 1.00 0.00 H new ATOM 0 HG2 LYS A 28 3.894 4.815 -8.747 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.405 3.208 -8.271 1.00 0.00 H new ATOM 0 HD2 LYS A 28 1.527 3.951 -8.941 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.651 3.258 -10.093 1.00 0.00 H new ATOM 0 HE2 LYS A 28 1.851 1.926 -7.473 1.00 0.00 H new ATOM 0 HE3 LYS A 28 1.100 1.584 -9.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.735 -0.046 -8.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.365 0.986 -9.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.919 1.100 -8.243 1.00 0.00 H new ATOM 481 N LEU A 29 6.084 6.171 -6.809 1.00 0.00 N ATOM 482 CA LEU A 29 6.698 7.325 -7.441 1.00 0.00 C ATOM 483 C LEU A 29 6.882 7.046 -8.913 1.00 0.00 C ATOM 484 O LEU A 29 6.808 7.954 -9.756 1.00 0.00 O ATOM 485 CB LEU A 29 8.064 7.697 -6.804 1.00 0.00 C ATOM 486 CG LEU A 29 8.083 8.139 -5.319 1.00 0.00 C ATOM 487 CD1 LEU A 29 7.060 9.229 -5.040 1.00 0.00 C ATOM 488 CD2 LEU A 29 7.920 6.963 -4.366 1.00 0.00 C ATOM 0 H LEU A 29 6.740 5.440 -6.532 1.00 0.00 H new ATOM 0 HA LEU A 29 6.033 8.175 -7.292 1.00 0.00 H new ATOM 0 HB2 LEU A 29 8.724 6.835 -6.903 1.00 0.00 H new ATOM 0 HB3 LEU A 29 8.500 8.502 -7.397 1.00 0.00 H new ATOM 0 HG LEU A 29 9.070 8.564 -5.133 1.00 0.00 H new ATOM 0 HD11 LEU A 29 7.106 9.510 -3.988 1.00 0.00 H new ATOM 0 HD12 LEU A 29 7.278 10.100 -5.658 1.00 0.00 H new ATOM 0 HD13 LEU A 29 6.062 8.859 -5.274 1.00 0.00 H new ATOM 0 HD21 LEU A 29 7.940 7.323 -3.337 1.00 0.00 H new ATOM 0 HD22 LEU A 29 6.969 6.467 -4.559 1.00 0.00 H new ATOM 0 HD23 LEU A 29 8.735 6.255 -4.518 1.00 0.00 H new ATOM 500 N TRP A 30 7.107 5.792 -9.220 1.00 0.00 N ATOM 501 CA TRP A 30 7.306 5.346 -10.562 1.00 0.00 C ATOM 502 C TRP A 30 6.501 4.096 -10.750 1.00 0.00 C ATOM 503 O TRP A 30 5.424 4.163 -11.346 1.00 0.00 O ATOM 504 CB TRP A 30 8.797 5.092 -10.861 1.00 0.00 C ATOM 505 CG TRP A 30 9.655 6.317 -10.718 1.00 0.00 C ATOM 506 CD1 TRP A 30 10.455 6.645 -9.660 1.00 0.00 C ATOM 507 CD2 TRP A 30 9.772 7.393 -11.655 1.00 0.00 C ATOM 508 NE1 TRP A 30 11.073 7.852 -9.897 1.00 0.00 N ATOM 509 CE2 TRP A 30 10.667 8.330 -11.111 1.00 0.00 C ATOM 510 CE3 TRP A 30 9.211 7.649 -12.903 1.00 0.00 C ATOM 511 CZ2 TRP A 30 11.008 9.504 -11.774 1.00 0.00 C ATOM 512 CZ3 TRP A 30 9.546 8.814 -13.559 1.00 0.00 C ATOM 513 CH2 TRP A 30 10.437 9.727 -12.995 1.00 0.00 C ATOM 514 OXT TRP A 30 6.893 3.050 -10.217 1.00 0.00 O ATOM 0 H TRP A 30 7.156 5.046 -8.526 1.00 0.00 H new ATOM 0 HA TRP A 30 6.979 6.118 -11.259 1.00 0.00 H new ATOM 0 HB2 TRP A 30 9.167 4.318 -10.188 1.00 0.00 H new ATOM 0 HB3 TRP A 30 8.895 4.706 -11.876 1.00 0.00 H new ATOM 0 HD1 TRP A 30 10.583 6.046 -8.770 1.00 0.00 H new ATOM 0 HE1 TRP A 30 11.729 8.315 -9.268 1.00 0.00 H new ATOM 0 HE3 TRP A 30 8.524 6.946 -13.350 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 11.698 10.213 -11.340 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 9.112 9.023 -14.525 1.00 0.00 H new ATOM 0 HH2 TRP A 30 10.681 10.630 -13.535 1.00 0.00 H new TER 525 TRP A 30