USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 249 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -38:sc= 0.779 USER MOD Single : A 9 ASN : amide:sc= -7.75! C(o=-7.8!,f=-11!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -0.166 K(o=-0.17,f=-2.5!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -3.82! C(o=-3.8!,f=-4.6!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot -39:sc= 1.17 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0226 K(o=-0.023,f=-0.53) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -9.58! C(o=-9.6!,f=-13!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N ILE A 5 4.584 -1.483 -6.900 1.00 0.00 N ATOM 18 CA ILE A 5 4.988 -0.054 -6.756 1.00 0.00 C ATOM 19 C ILE A 5 6.237 0.043 -5.877 1.00 0.00 C ATOM 20 O ILE A 5 6.511 -0.825 -5.070 1.00 0.00 O ATOM 21 CB ILE A 5 3.856 0.744 -6.098 1.00 0.00 C ATOM 22 CG1 ILE A 5 2.512 0.057 -6.362 1.00 0.00 C ATOM 23 CG2 ILE A 5 3.824 2.158 -6.678 1.00 0.00 C ATOM 24 CD1 ILE A 5 1.411 0.769 -5.571 1.00 0.00 C ATOM 0 HA ILE A 5 5.198 0.354 -7.745 1.00 0.00 H new ATOM 0 HB ILE A 5 4.031 0.792 -5.023 1.00 0.00 H new ATOM 0 HG12 ILE A 5 2.282 0.080 -7.427 1.00 0.00 H new ATOM 0 HG13 ILE A 5 2.564 -0.992 -6.070 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.019 2.725 -6.210 1.00 0.00 H new ATOM 0 HG22 ILE A 5 4.776 2.652 -6.485 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.654 2.106 -7.753 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.455 0.281 -5.758 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.640 0.722 -4.506 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.354 1.811 -5.885 1.00 0.00 H new ATOM 36 N SER A 6 6.988 1.100 -6.018 1.00 0.00 N ATOM 37 CA SER A 6 8.209 1.268 -5.182 1.00 0.00 C ATOM 38 C SER A 6 7.839 2.074 -3.939 1.00 0.00 C ATOM 39 O SER A 6 8.084 3.262 -3.861 1.00 0.00 O ATOM 40 CB SER A 6 9.275 2.017 -5.979 1.00 0.00 C ATOM 41 OG SER A 6 10.088 1.080 -6.672 1.00 0.00 O ATOM 0 H SER A 6 6.808 1.856 -6.678 1.00 0.00 H new ATOM 0 HA SER A 6 8.601 0.293 -4.892 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.804 2.700 -6.686 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.887 2.622 -5.310 1.00 0.00 H new ATOM 0 HG SER A 6 10.772 1.558 -7.186 1.00 0.00 H new ATOM 47 N CYS A 7 7.231 1.444 -2.972 1.00 0.00 N ATOM 48 CA CYS A 7 6.825 2.181 -1.745 1.00 0.00 C ATOM 49 C CYS A 7 7.821 1.924 -0.613 1.00 0.00 C ATOM 50 O CYS A 7 8.229 0.805 -0.367 1.00 0.00 O ATOM 51 CB CYS A 7 5.434 1.712 -1.306 1.00 0.00 C ATOM 52 SG CYS A 7 5.539 0.026 -0.647 1.00 0.00 S ATOM 0 H CYS A 7 6.998 0.451 -2.979 1.00 0.00 H new ATOM 0 HA CYS A 7 6.807 3.248 -1.967 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.035 2.385 -0.547 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.746 1.741 -2.151 1.00 0.00 H new ATOM 57 N THR A 8 8.193 2.954 0.092 1.00 0.00 N ATOM 58 CA THR A 8 9.136 2.788 1.230 1.00 0.00 C ATOM 59 C THR A 8 8.418 3.210 2.512 1.00 0.00 C ATOM 60 O THR A 8 9.016 3.325 3.563 1.00 0.00 O ATOM 61 CB THR A 8 10.367 3.674 1.017 1.00 0.00 C ATOM 62 OG1 THR A 8 11.276 3.480 2.092 1.00 0.00 O ATOM 63 CG2 THR A 8 9.940 5.142 0.966 1.00 0.00 C ATOM 0 H THR A 8 7.881 3.911 -0.073 1.00 0.00 H new ATOM 0 HA THR A 8 9.459 1.749 1.301 1.00 0.00 H new ATOM 0 HB THR A 8 10.850 3.407 0.077 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.776 3.369 2.927 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.817 5.771 0.814 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.241 5.289 0.143 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.457 5.413 1.905 1.00 0.00 H new ATOM 71 N ASN A 9 7.135 3.447 2.422 1.00 0.00 N ATOM 72 CA ASN A 9 6.355 3.870 3.616 1.00 0.00 C ATOM 73 C ASN A 9 4.867 3.652 3.329 1.00 0.00 C ATOM 74 O ASN A 9 4.477 3.497 2.189 1.00 0.00 O ATOM 75 CB ASN A 9 6.617 5.357 3.879 1.00 0.00 C ATOM 76 CG ASN A 9 8.044 5.540 4.396 1.00 0.00 C ATOM 77 OD1 ASN A 9 8.952 5.791 3.628 1.00 0.00 O ATOM 78 ND2 ASN A 9 8.283 5.422 5.673 1.00 0.00 N ATOM 0 H ASN A 9 6.592 3.364 1.563 1.00 0.00 H new ATOM 0 HA ASN A 9 6.650 3.290 4.490 1.00 0.00 H new ATOM 0 HB2 ASN A 9 6.475 5.930 2.963 1.00 0.00 H new ATOM 0 HB3 ASN A 9 5.903 5.740 4.608 1.00 0.00 H new ATOM 0 HD21 ASN A 9 9.232 5.540 6.027 1.00 0.00 H new ATOM 0 HD22 ASN A 9 7.521 5.211 6.317 1.00 0.00 H new ATOM 85 N PRO A 10 4.076 3.645 4.370 1.00 0.00 N ATOM 86 CA PRO A 10 2.621 3.447 4.251 1.00 0.00 C ATOM 87 C PRO A 10 1.944 4.728 3.758 1.00 0.00 C ATOM 88 O PRO A 10 0.895 4.696 3.148 1.00 0.00 O ATOM 89 CB PRO A 10 2.187 3.119 5.680 1.00 0.00 C ATOM 90 CG PRO A 10 3.284 3.684 6.612 1.00 0.00 C ATOM 91 CD PRO A 10 4.554 3.836 5.756 1.00 0.00 C ATOM 0 HA PRO A 10 2.352 2.668 3.538 1.00 0.00 H new ATOM 0 HB2 PRO A 10 1.219 3.567 5.904 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.079 2.043 5.815 1.00 0.00 H new ATOM 0 HG2 PRO A 10 2.981 4.644 7.029 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.461 3.013 7.453 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.010 4.817 5.889 1.00 0.00 H new ATOM 0 HD3 PRO A 10 5.307 3.095 6.024 1.00 0.00 H new ATOM 99 N LYS A 11 2.539 5.852 4.029 1.00 0.00 N ATOM 100 CA LYS A 11 1.947 7.151 3.593 1.00 0.00 C ATOM 101 C LYS A 11 1.612 7.105 2.099 1.00 0.00 C ATOM 102 O LYS A 11 0.670 7.726 1.648 1.00 0.00 O ATOM 103 CB LYS A 11 2.955 8.272 3.850 1.00 0.00 C ATOM 104 CG LYS A 11 2.212 9.573 4.154 1.00 0.00 C ATOM 105 CD LYS A 11 3.214 10.639 4.599 1.00 0.00 C ATOM 106 CE LYS A 11 2.846 11.134 5.999 1.00 0.00 C ATOM 107 NZ LYS A 11 2.486 12.578 5.935 1.00 0.00 N ATOM 0 H LYS A 11 3.419 5.931 4.539 1.00 0.00 H new ATOM 0 HA LYS A 11 1.032 7.334 4.156 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.602 8.008 4.686 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.597 8.404 2.979 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.673 9.912 3.269 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.470 9.407 4.935 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.223 10.226 4.601 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.212 11.471 3.895 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.009 10.557 6.393 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.684 10.987 6.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.236 12.916 6.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.296 13.122 5.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.674 12.705 5.298 1.00 0.00 H new ATOM 121 N GLN A 12 2.377 6.385 1.325 1.00 0.00 N ATOM 122 CA GLN A 12 2.097 6.317 -0.140 1.00 0.00 C ATOM 123 C GLN A 12 0.991 5.294 -0.410 1.00 0.00 C ATOM 124 O GLN A 12 0.145 5.485 -1.267 1.00 0.00 O ATOM 125 CB GLN A 12 3.369 5.905 -0.884 1.00 0.00 C ATOM 126 CG GLN A 12 3.989 7.135 -1.554 1.00 0.00 C ATOM 127 CD GLN A 12 3.465 7.256 -2.987 1.00 0.00 C ATOM 128 OE1 GLN A 12 2.606 6.502 -3.399 1.00 0.00 O ATOM 129 NE2 GLN A 12 3.952 8.181 -3.769 1.00 0.00 N ATOM 0 H GLN A 12 3.181 5.842 1.641 1.00 0.00 H new ATOM 0 HA GLN A 12 1.772 7.297 -0.490 1.00 0.00 H new ATOM 0 HB2 GLN A 12 4.081 5.458 -0.190 1.00 0.00 H new ATOM 0 HB3 GLN A 12 3.136 5.148 -1.633 1.00 0.00 H new ATOM 0 HG2 GLN A 12 3.742 8.033 -0.988 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.076 7.050 -1.559 1.00 0.00 H new ATOM 0 HE21 GLN A 12 4.673 8.814 -3.423 1.00 0.00 H new ATOM 0 HE22 GLN A 12 3.611 8.271 -4.726 1.00 0.00 H new ATOM 138 N CYS A 13 0.985 4.209 0.313 1.00 0.00 N ATOM 139 CA CYS A 13 -0.071 3.187 0.093 1.00 0.00 C ATOM 140 C CYS A 13 -1.351 3.623 0.806 1.00 0.00 C ATOM 141 O CYS A 13 -2.387 3.003 0.674 1.00 0.00 O ATOM 142 CB CYS A 13 0.398 1.838 0.639 1.00 0.00 C ATOM 143 SG CYS A 13 1.733 1.208 -0.405 1.00 0.00 S ATOM 0 H CYS A 13 1.663 3.988 1.043 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.269 3.087 -0.974 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.745 1.948 1.667 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.431 1.131 0.656 1.00 0.00 H new ATOM 148 N TYR A 14 -1.293 4.695 1.552 1.00 0.00 N ATOM 149 CA TYR A 14 -2.506 5.172 2.254 1.00 0.00 C ATOM 150 C TYR A 14 -3.540 5.589 1.202 1.00 0.00 C ATOM 151 O TYR A 14 -4.641 5.074 1.183 1.00 0.00 O ATOM 152 CB TYR A 14 -2.136 6.354 3.150 1.00 0.00 C ATOM 153 CG TYR A 14 -1.996 5.892 4.581 1.00 0.00 C ATOM 154 CD1 TYR A 14 -1.684 4.556 4.863 1.00 0.00 C ATOM 155 CD2 TYR A 14 -2.170 6.805 5.628 1.00 0.00 C ATOM 156 CE1 TYR A 14 -1.546 4.133 6.191 1.00 0.00 C ATOM 157 CE2 TYR A 14 -2.032 6.383 6.956 1.00 0.00 C ATOM 158 CZ TYR A 14 -1.721 5.048 7.237 1.00 0.00 C ATOM 159 OH TYR A 14 -1.583 4.633 8.546 1.00 0.00 O ATOM 0 H TYR A 14 -0.455 5.257 1.701 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.927 4.385 2.879 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.202 6.800 2.810 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -2.902 7.127 3.082 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.550 3.851 4.056 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -2.411 7.835 5.411 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.305 3.103 6.408 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -2.166 7.088 7.763 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.736 5.392 9.147 1.00 0.00 H new ATOM 169 N PRO A 15 -3.143 6.486 0.330 1.00 0.00 N ATOM 170 CA PRO A 15 -4.008 6.956 -0.764 1.00 0.00 C ATOM 171 C PRO A 15 -4.116 5.908 -1.878 1.00 0.00 C ATOM 172 O PRO A 15 -5.184 5.656 -2.400 1.00 0.00 O ATOM 173 CB PRO A 15 -3.316 8.228 -1.258 1.00 0.00 C ATOM 174 CG PRO A 15 -1.846 8.164 -0.778 1.00 0.00 C ATOM 175 CD PRO A 15 -1.802 7.117 0.354 1.00 0.00 C ATOM 0 HA PRO A 15 -5.033 7.137 -0.440 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -3.363 8.295 -2.345 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -3.812 9.114 -0.862 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -1.183 7.880 -1.595 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.512 9.138 -0.420 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.015 6.382 0.184 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -1.600 7.584 1.318 1.00 0.00 H new ATOM 183 N HIS A 16 -3.027 5.293 -2.247 1.00 0.00 N ATOM 184 CA HIS A 16 -3.084 4.264 -3.325 1.00 0.00 C ATOM 185 C HIS A 16 -4.152 3.223 -2.982 1.00 0.00 C ATOM 186 O HIS A 16 -4.882 2.762 -3.837 1.00 0.00 O ATOM 187 CB HIS A 16 -1.724 3.572 -3.448 1.00 0.00 C ATOM 188 CG HIS A 16 -1.850 2.381 -4.358 1.00 0.00 C ATOM 189 ND1 HIS A 16 -2.594 2.419 -5.527 1.00 0.00 N ATOM 190 CD2 HIS A 16 -1.334 1.111 -4.284 1.00 0.00 C ATOM 191 CE1 HIS A 16 -2.505 1.207 -6.105 1.00 0.00 C ATOM 192 NE2 HIS A 16 -1.748 0.371 -5.389 1.00 0.00 N ATOM 0 H HIS A 16 -2.102 5.457 -1.850 1.00 0.00 H new ATOM 0 HA HIS A 16 -3.333 4.746 -4.270 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -0.984 4.268 -3.842 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -1.374 3.257 -2.465 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -0.703 0.742 -3.489 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -2.987 0.942 -7.035 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -1.522 -0.600 -5.605 1.00 0.00 H new ATOM 200 N CYS A 17 -4.247 2.848 -1.737 1.00 0.00 N ATOM 201 CA CYS A 17 -5.267 1.836 -1.340 1.00 0.00 C ATOM 202 C CYS A 17 -6.634 2.511 -1.211 1.00 0.00 C ATOM 203 O CYS A 17 -7.661 1.908 -1.456 1.00 0.00 O ATOM 204 CB CYS A 17 -4.876 1.218 0.005 1.00 0.00 C ATOM 205 SG CYS A 17 -3.348 0.265 -0.187 1.00 0.00 S ATOM 0 H CYS A 17 -3.663 3.198 -0.977 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.317 1.055 -2.099 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.737 2.001 0.750 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.676 0.572 0.367 1.00 0.00 H new ATOM 210 N LYS A 18 -6.656 3.757 -0.823 1.00 0.00 N ATOM 211 CA LYS A 18 -7.957 4.470 -0.673 1.00 0.00 C ATOM 212 C LYS A 18 -8.748 4.397 -1.981 1.00 0.00 C ATOM 213 O LYS A 18 -9.964 4.387 -1.981 1.00 0.00 O ATOM 214 CB LYS A 18 -7.698 5.935 -0.323 1.00 0.00 C ATOM 215 CG LYS A 18 -9.029 6.637 -0.049 1.00 0.00 C ATOM 216 CD LYS A 18 -8.924 7.449 1.243 1.00 0.00 C ATOM 217 CE LYS A 18 -9.713 6.747 2.349 1.00 0.00 C ATOM 218 NZ LYS A 18 -10.999 7.464 2.574 1.00 0.00 N ATOM 0 H LYS A 18 -5.829 4.312 -0.603 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.532 3.996 0.122 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -7.052 6.002 0.553 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -7.176 6.429 -1.143 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.285 7.292 -0.882 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -9.829 5.902 0.036 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -7.879 7.553 1.536 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -9.313 8.455 1.086 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.906 5.711 2.071 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.130 6.727 3.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.536 6.987 3.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.804 8.446 2.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -11.556 7.461 1.696 1.00 0.00 H new ATOM 232 N LYS A 19 -8.073 4.356 -3.098 1.00 0.00 N ATOM 233 CA LYS A 19 -8.795 4.295 -4.401 1.00 0.00 C ATOM 234 C LYS A 19 -8.830 2.853 -4.913 1.00 0.00 C ATOM 235 O LYS A 19 -9.586 2.522 -5.804 1.00 0.00 O ATOM 236 CB LYS A 19 -8.079 5.183 -5.421 1.00 0.00 C ATOM 237 CG LYS A 19 -8.617 6.612 -5.317 1.00 0.00 C ATOM 238 CD LYS A 19 -9.268 7.013 -6.643 1.00 0.00 C ATOM 239 CE LYS A 19 -10.094 8.283 -6.441 1.00 0.00 C ATOM 240 NZ LYS A 19 -10.705 8.693 -7.737 1.00 0.00 N ATOM 0 H LYS A 19 -7.055 4.362 -3.165 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.817 4.648 -4.261 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.005 5.173 -5.238 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -8.234 4.797 -6.428 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -9.344 6.680 -4.508 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.807 7.300 -5.075 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -8.502 7.181 -7.400 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.904 6.206 -7.007 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.873 8.108 -5.699 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.462 9.083 -6.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -11.267 9.557 -7.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.954 8.876 -8.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -11.322 7.932 -8.086 1.00 0.00 H new ATOM 254 N GLU A 20 -8.017 1.994 -4.362 1.00 0.00 N ATOM 255 CA GLU A 20 -8.007 0.581 -4.824 1.00 0.00 C ATOM 256 C GLU A 20 -9.251 -0.142 -4.300 1.00 0.00 C ATOM 257 O GLU A 20 -10.077 -0.608 -5.059 1.00 0.00 O ATOM 258 CB GLU A 20 -6.751 -0.120 -4.303 1.00 0.00 C ATOM 259 CG GLU A 20 -5.607 0.078 -5.299 1.00 0.00 C ATOM 260 CD GLU A 20 -5.644 -1.037 -6.347 1.00 0.00 C ATOM 261 OE1 GLU A 20 -6.703 -1.255 -6.914 1.00 0.00 O ATOM 262 OE2 GLU A 20 -4.613 -1.651 -6.565 1.00 0.00 O ATOM 0 H GLU A 20 -7.360 2.211 -3.612 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.009 0.559 -5.914 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.474 0.284 -3.329 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.946 -1.183 -4.164 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.697 1.050 -5.784 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.650 0.069 -4.777 1.00 0.00 H new ATOM 269 N THR A 21 -9.391 -0.238 -3.006 1.00 0.00 N ATOM 270 CA THR A 21 -10.581 -0.931 -2.434 1.00 0.00 C ATOM 271 C THR A 21 -11.298 0.008 -1.460 1.00 0.00 C ATOM 272 O THR A 21 -12.104 -0.416 -0.655 1.00 0.00 O ATOM 273 CB THR A 21 -10.128 -2.189 -1.689 1.00 0.00 C ATOM 274 OG1 THR A 21 -11.259 -2.834 -1.121 1.00 0.00 O ATOM 275 CG2 THR A 21 -9.148 -1.804 -0.580 1.00 0.00 C ATOM 0 H THR A 21 -8.733 0.133 -2.320 1.00 0.00 H new ATOM 0 HA THR A 21 -11.262 -1.210 -3.238 1.00 0.00 H new ATOM 0 HB THR A 21 -9.635 -2.866 -2.387 1.00 0.00 H new ATOM 0 HG1 THR A 21 -11.880 -2.160 -0.775 1.00 0.00 H new ATOM 0 HG21 THR A 21 -8.827 -2.701 -0.051 1.00 0.00 H new ATOM 0 HG22 THR A 21 -8.280 -1.310 -1.017 1.00 0.00 H new ATOM 0 HG23 THR A 21 -9.638 -1.126 0.119 1.00 0.00 H new ATOM 283 N GLY A 22 -11.010 1.279 -1.527 1.00 0.00 N ATOM 284 CA GLY A 22 -11.670 2.246 -0.610 1.00 0.00 C ATOM 285 C GLY A 22 -11.000 2.192 0.766 1.00 0.00 C ATOM 286 O GLY A 22 -11.292 2.988 1.638 1.00 0.00 O ATOM 0 H GLY A 22 -10.343 1.689 -2.181 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.602 3.254 -1.019 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.730 2.010 -0.519 1.00 0.00 H new ATOM 290 N TYR A 23 -10.104 1.264 0.969 1.00 0.00 N ATOM 291 CA TYR A 23 -9.417 1.166 2.286 1.00 0.00 C ATOM 292 C TYR A 23 -8.076 1.906 2.212 1.00 0.00 C ATOM 293 O TYR A 23 -7.225 1.551 1.421 1.00 0.00 O ATOM 294 CB TYR A 23 -9.158 -0.307 2.620 1.00 0.00 C ATOM 295 CG TYR A 23 -10.464 -1.073 2.631 1.00 0.00 C ATOM 296 CD1 TYR A 23 -11.681 -0.392 2.766 1.00 0.00 C ATOM 297 CD2 TYR A 23 -10.455 -2.469 2.507 1.00 0.00 C ATOM 298 CE1 TYR A 23 -12.886 -1.103 2.777 1.00 0.00 C ATOM 299 CE2 TYR A 23 -11.662 -3.180 2.518 1.00 0.00 C ATOM 300 CZ TYR A 23 -12.877 -2.497 2.652 1.00 0.00 C ATOM 301 OH TYR A 23 -14.066 -3.198 2.662 1.00 0.00 O ATOM 0 H TYR A 23 -9.819 0.570 0.278 1.00 0.00 H new ATOM 0 HA TYR A 23 -10.045 1.611 3.058 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -8.479 -0.741 1.886 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.671 -0.388 3.592 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -11.689 0.684 2.862 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -9.518 -2.996 2.403 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -13.823 -0.576 2.882 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -11.655 -4.256 2.423 1.00 0.00 H new ATOM 0 HH TYR A 23 -13.882 -4.156 2.564 1.00 0.00 H new ATOM 311 N PRO A 24 -7.921 2.913 3.037 1.00 0.00 N ATOM 312 CA PRO A 24 -6.685 3.711 3.078 1.00 0.00 C ATOM 313 C PRO A 24 -5.593 2.951 3.835 1.00 0.00 C ATOM 314 O PRO A 24 -4.418 3.092 3.559 1.00 0.00 O ATOM 315 CB PRO A 24 -7.099 4.977 3.832 1.00 0.00 C ATOM 316 CG PRO A 24 -8.351 4.603 4.659 1.00 0.00 C ATOM 317 CD PRO A 24 -8.953 3.348 4.001 1.00 0.00 C ATOM 0 HA PRO A 24 -6.277 3.929 2.091 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -6.294 5.323 4.481 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -7.320 5.788 3.138 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.085 4.406 5.698 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.071 5.421 4.664 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -9.161 2.573 4.738 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.895 3.573 3.501 1.00 0.00 H new ATOM 325 N ASN A 25 -5.974 2.142 4.786 1.00 0.00 N ATOM 326 CA ASN A 25 -4.963 1.370 5.560 1.00 0.00 C ATOM 327 C ASN A 25 -4.151 0.495 4.603 1.00 0.00 C ATOM 328 O ASN A 25 -4.659 -0.003 3.619 1.00 0.00 O ATOM 329 CB ASN A 25 -5.674 0.484 6.584 1.00 0.00 C ATOM 330 CG ASN A 25 -5.637 1.159 7.957 1.00 0.00 C ATOM 331 OD1 ASN A 25 -5.674 2.370 8.054 1.00 0.00 O ATOM 332 ND2 ASN A 25 -5.565 0.422 9.032 1.00 0.00 N ATOM 0 H ASN A 25 -6.944 1.983 5.060 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.296 2.059 6.078 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -6.706 0.314 6.279 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.191 -0.492 6.634 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.540 0.863 9.952 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.534 -0.594 8.952 1.00 0.00 H new ATOM 339 N ALA A 26 -2.892 0.302 4.886 1.00 0.00 N ATOM 340 CA ALA A 26 -2.048 -0.542 3.993 1.00 0.00 C ATOM 341 C ALA A 26 -0.653 -0.687 4.605 1.00 0.00 C ATOM 342 O ALA A 26 -0.248 0.099 5.438 1.00 0.00 O ATOM 343 CB ALA A 26 -1.938 0.120 2.619 1.00 0.00 C ATOM 0 H ALA A 26 -2.411 0.692 5.697 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.502 -1.527 3.884 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.321 -0.497 1.966 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.932 0.225 2.185 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.482 1.104 2.725 1.00 0.00 H new ATOM 349 N LYS A 27 0.082 -1.688 4.205 1.00 0.00 N ATOM 350 CA LYS A 27 1.445 -1.882 4.772 1.00 0.00 C ATOM 351 C LYS A 27 2.440 -2.172 3.645 1.00 0.00 C ATOM 352 O LYS A 27 2.106 -2.785 2.649 1.00 0.00 O ATOM 353 CB LYS A 27 1.420 -3.062 5.745 1.00 0.00 C ATOM 354 CG LYS A 27 0.236 -2.911 6.703 1.00 0.00 C ATOM 355 CD LYS A 27 0.712 -3.118 8.142 1.00 0.00 C ATOM 356 CE LYS A 27 0.571 -4.593 8.522 1.00 0.00 C ATOM 357 NZ LYS A 27 1.764 -5.020 9.305 1.00 0.00 N ATOM 0 H LYS A 27 -0.203 -2.379 3.511 1.00 0.00 H new ATOM 0 HA LYS A 27 1.752 -0.977 5.296 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.338 -3.999 5.194 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.353 -3.103 6.307 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.209 -1.922 6.595 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.539 -3.637 6.457 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.751 -2.804 8.241 1.00 0.00 H new ATOM 0 HD3 LYS A 27 0.126 -2.499 8.822 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -0.335 -4.743 9.109 1.00 0.00 H new ATOM 0 HE3 LYS A 27 0.474 -5.203 7.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 1.669 -6.023 9.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.621 -4.891 8.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 1.836 -4.445 10.169 1.00 0.00 H new ATOM 371 N CYS A 28 3.664 -1.742 3.801 1.00 0.00 N ATOM 372 CA CYS A 28 4.689 -1.998 2.748 1.00 0.00 C ATOM 373 C CYS A 28 5.784 -2.895 3.328 1.00 0.00 C ATOM 374 O CYS A 28 6.280 -2.659 4.413 1.00 0.00 O ATOM 375 CB CYS A 28 5.309 -0.673 2.293 1.00 0.00 C ATOM 376 SG CYS A 28 4.312 0.038 0.960 1.00 0.00 S ATOM 0 H CYS A 28 3.998 -1.224 4.613 1.00 0.00 H new ATOM 0 HA CYS A 28 4.219 -2.486 1.894 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.362 0.022 3.131 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.330 -0.837 1.949 1.00 0.00 H new ATOM 381 N MET A 29 6.165 -3.924 2.622 1.00 0.00 N ATOM 382 CA MET A 29 7.226 -4.831 3.145 1.00 0.00 C ATOM 383 C MET A 29 8.200 -5.193 2.020 1.00 0.00 C ATOM 384 O MET A 29 7.819 -5.331 0.875 1.00 0.00 O ATOM 385 CB MET A 29 6.591 -6.115 3.701 1.00 0.00 C ATOM 386 CG MET A 29 5.203 -6.325 3.087 1.00 0.00 C ATOM 387 SD MET A 29 4.610 -7.988 3.484 1.00 0.00 S ATOM 388 CE MET A 29 2.867 -7.558 3.714 1.00 0.00 C ATOM 0 H MET A 29 5.789 -4.176 1.708 1.00 0.00 H new ATOM 0 HA MET A 29 7.765 -4.320 3.943 1.00 0.00 H new ATOM 0 HB2 MET A 29 7.229 -6.971 3.479 1.00 0.00 H new ATOM 0 HB3 MET A 29 6.511 -6.050 4.786 1.00 0.00 H new ATOM 0 HG2 MET A 29 4.508 -5.579 3.471 1.00 0.00 H new ATOM 0 HG3 MET A 29 5.248 -6.192 2.006 1.00 0.00 H new ATOM 0 HE1 MET A 29 2.302 -8.454 3.971 1.00 0.00 H new ATOM 0 HE2 MET A 29 2.775 -6.828 4.518 1.00 0.00 H new ATOM 0 HE3 MET A 29 2.472 -7.132 2.791 1.00 0.00 H new ATOM 398 N ASN A 30 9.456 -5.349 2.345 1.00 0.00 N ATOM 399 CA ASN A 30 10.469 -5.708 1.310 1.00 0.00 C ATOM 400 C ASN A 30 10.208 -4.924 0.022 1.00 0.00 C ATOM 401 O ASN A 30 10.029 -5.492 -1.038 1.00 0.00 O ATOM 402 CB ASN A 30 10.394 -7.210 1.018 1.00 0.00 C ATOM 403 CG ASN A 30 9.012 -7.557 0.459 1.00 0.00 C ATOM 404 OD1 ASN A 30 8.786 -7.471 -0.731 1.00 0.00 O ATOM 405 ND2 ASN A 30 8.072 -7.950 1.275 1.00 0.00 N ATOM 0 H ASN A 30 9.826 -5.242 3.290 1.00 0.00 H new ATOM 0 HA ASN A 30 11.461 -5.457 1.684 1.00 0.00 H new ATOM 0 HB2 ASN A 30 11.167 -7.491 0.303 1.00 0.00 H new ATOM 0 HB3 ASN A 30 10.582 -7.778 1.929 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.148 -8.185 0.913 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.262 -8.022 2.275 1.00 0.00 H new ATOM 412 N ARG A 31 10.193 -3.621 0.100 1.00 0.00 N ATOM 413 CA ARG A 31 9.954 -2.804 -1.122 1.00 0.00 C ATOM 414 C ARG A 31 8.671 -3.274 -1.810 1.00 0.00 C ATOM 415 O ARG A 31 8.610 -3.386 -3.018 1.00 0.00 O ATOM 416 CB ARG A 31 11.132 -2.969 -2.083 1.00 0.00 C ATOM 417 CG ARG A 31 12.355 -2.231 -1.532 1.00 0.00 C ATOM 418 CD ARG A 31 12.219 -0.735 -1.816 1.00 0.00 C ATOM 419 NE ARG A 31 13.330 -0.297 -2.708 1.00 0.00 N ATOM 420 CZ ARG A 31 14.570 -0.464 -2.338 1.00 0.00 C ATOM 421 NH1 ARG A 31 15.040 0.201 -1.318 1.00 0.00 N ATOM 422 NH2 ARG A 31 15.338 -1.296 -2.987 1.00 0.00 N ATOM 0 H ARG A 31 10.336 -3.088 0.958 1.00 0.00 H new ATOM 0 HA ARG A 31 9.854 -1.755 -0.842 1.00 0.00 H new ATOM 0 HB2 ARG A 31 11.362 -4.026 -2.214 1.00 0.00 H new ATOM 0 HB3 ARG A 31 10.870 -2.576 -3.065 1.00 0.00 H new ATOM 0 HG2 ARG A 31 12.443 -2.402 -0.459 1.00 0.00 H new ATOM 0 HG3 ARG A 31 13.264 -2.618 -1.992 1.00 0.00 H new ATOM 0 HD2 ARG A 31 11.258 -0.529 -2.286 1.00 0.00 H new ATOM 0 HD3 ARG A 31 12.244 -0.173 -0.883 1.00 0.00 H new ATOM 0 HE ARG A 31 13.121 0.134 -3.609 1.00 0.00 H new ATOM 0 HH11 ARG A 31 14.438 0.850 -0.811 1.00 0.00 H new ATOM 0 HH12 ARG A 31 16.009 0.071 -1.028 1.00 0.00 H new ATOM 0 HH21 ARG A 31 14.969 -1.816 -3.783 1.00 0.00 H new ATOM 0 HH22 ARG A 31 16.307 -1.427 -2.698 1.00 0.00 H new ATOM 436 N LYS A 32 7.647 -3.553 -1.054 1.00 0.00 N ATOM 437 CA LYS A 32 6.375 -4.017 -1.675 1.00 0.00 C ATOM 438 C LYS A 32 5.191 -3.342 -0.983 1.00 0.00 C ATOM 439 O LYS A 32 5.302 -2.852 0.123 1.00 0.00 O ATOM 440 CB LYS A 32 6.259 -5.535 -1.532 1.00 0.00 C ATOM 441 CG LYS A 32 5.974 -6.156 -2.901 1.00 0.00 C ATOM 442 CD LYS A 32 6.788 -7.442 -3.057 1.00 0.00 C ATOM 443 CE LYS A 32 7.919 -7.213 -4.060 1.00 0.00 C ATOM 444 NZ LYS A 32 8.462 -8.528 -4.506 1.00 0.00 N ATOM 0 H LYS A 32 7.635 -3.480 -0.037 1.00 0.00 H new ATOM 0 HA LYS A 32 6.371 -3.754 -2.733 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.182 -5.944 -1.120 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.460 -5.785 -0.834 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.910 -6.372 -3.000 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.231 -5.452 -3.692 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.198 -7.744 -2.093 1.00 0.00 H new ATOM 0 HD3 LYS A 32 6.144 -8.253 -3.398 1.00 0.00 H new ATOM 0 HE2 LYS A 32 7.550 -6.650 -4.918 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.709 -6.617 -3.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 9.231 -8.373 -5.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 8.828 -9.049 -3.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 7.706 -9.081 -4.957 1.00 0.00 H new ATOM 458 N CYS A 33 4.056 -3.307 -1.628 1.00 0.00 N ATOM 459 CA CYS A 33 2.867 -2.659 -1.008 1.00 0.00 C ATOM 460 C CYS A 33 1.669 -3.606 -1.080 1.00 0.00 C ATOM 461 O CYS A 33 1.520 -4.367 -2.016 1.00 0.00 O ATOM 462 CB CYS A 33 2.537 -1.369 -1.762 1.00 0.00 C ATOM 463 SG CYS A 33 1.075 -0.598 -1.026 1.00 0.00 S ATOM 0 H CYS A 33 3.902 -3.699 -2.557 1.00 0.00 H new ATOM 0 HA CYS A 33 3.086 -2.428 0.035 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.383 -0.683 -1.719 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.356 -1.586 -2.815 1.00 0.00 H new ATOM 468 N LYS A 34 0.809 -3.562 -0.099 1.00 0.00 N ATOM 469 CA LYS A 34 -0.381 -4.456 -0.115 1.00 0.00 C ATOM 470 C LYS A 34 -1.485 -3.849 0.753 1.00 0.00 C ATOM 471 O LYS A 34 -1.296 -3.592 1.925 1.00 0.00 O ATOM 472 CB LYS A 34 0.004 -5.833 0.434 1.00 0.00 C ATOM 473 CG LYS A 34 -0.765 -6.915 -0.326 1.00 0.00 C ATOM 474 CD LYS A 34 0.161 -7.578 -1.348 1.00 0.00 C ATOM 475 CE LYS A 34 -0.420 -8.933 -1.763 1.00 0.00 C ATOM 476 NZ LYS A 34 0.164 -9.345 -3.070 1.00 0.00 N ATOM 0 H LYS A 34 0.880 -2.946 0.711 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.741 -4.563 -1.138 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.077 -5.992 0.329 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -0.224 -5.889 1.499 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -1.148 -7.661 0.371 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -1.626 -6.477 -0.830 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.274 -6.936 -2.222 1.00 0.00 H new ATOM 0 HD3 LYS A 34 1.155 -7.712 -0.920 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -0.201 -9.683 -1.003 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -1.505 -8.866 -1.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -0.230 -10.265 -3.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -0.066 -8.634 -3.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 1.197 -9.424 -2.979 1.00 0.00 H new ATOM 490 N CYS A 35 -2.636 -3.618 0.185 1.00 0.00 N ATOM 491 CA CYS A 35 -3.753 -3.028 0.975 1.00 0.00 C ATOM 492 C CYS A 35 -4.428 -4.129 1.796 1.00 0.00 C ATOM 493 O CYS A 35 -4.227 -5.304 1.560 1.00 0.00 O ATOM 494 CB CYS A 35 -4.775 -2.397 0.025 1.00 0.00 C ATOM 495 SG CYS A 35 -3.914 -1.386 -1.205 1.00 0.00 S ATOM 0 H CYS A 35 -2.852 -3.812 -0.793 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.362 -2.262 1.644 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -5.355 -3.175 -0.471 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -5.479 -1.783 0.587 1.00 0.00 H new ATOM 500 N PHE A 36 -5.229 -3.761 2.758 1.00 0.00 N ATOM 501 CA PHE A 36 -5.915 -4.788 3.592 1.00 0.00 C ATOM 502 C PHE A 36 -7.242 -5.176 2.937 1.00 0.00 C ATOM 503 O PHE A 36 -8.270 -5.232 3.582 1.00 0.00 O ATOM 504 CB PHE A 36 -6.186 -4.215 4.985 1.00 0.00 C ATOM 505 CG PHE A 36 -5.023 -4.529 5.896 1.00 0.00 C ATOM 506 CD1 PHE A 36 -4.766 -5.853 6.273 1.00 0.00 C ATOM 507 CD2 PHE A 36 -4.205 -3.497 6.368 1.00 0.00 C ATOM 508 CE1 PHE A 36 -3.690 -6.144 7.120 1.00 0.00 C ATOM 509 CE2 PHE A 36 -3.128 -3.788 7.215 1.00 0.00 C ATOM 510 CZ PHE A 36 -2.872 -5.110 7.591 1.00 0.00 C ATOM 0 H PHE A 36 -5.438 -2.793 3.003 1.00 0.00 H new ATOM 0 HA PHE A 36 -5.279 -5.669 3.676 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -6.332 -3.137 4.924 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -7.104 -4.639 5.391 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -5.398 -6.650 5.910 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -4.404 -2.476 6.079 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -3.491 -7.165 7.410 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -2.495 -2.991 7.578 1.00 0.00 H new ATOM 0 HZ PHE A 36 -2.042 -5.334 8.245 1.00 0.00 H new