USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=7 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 150:sc= 0.0567 USER MOD Single : A 8 THR OG1 : rot -32:sc= 0.555 USER MOD Single : A 9 ASN : amide:sc= -1.98! C(o=-2!,f=-3.1!) USER MOD Single : A 11 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.0779) USER MOD Single : A 12 GLN : amide:sc= -0.346 X(o=-0.35,f=-0.012) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -0.612 X(o=-0.61,f=-0.37) 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 -12:sc= 1.13 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0.252 X(o=0.25,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl -104:sc=-0.00259 (180deg=-0.14) USER MOD Single : A 30 ASN : amide:sc= -6.72! C(o=-6.7!,f=-8!) 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 4.832 -0.696 -7.528 1.00 0.00 N ATOM 18 CA ILE A 5 5.336 0.581 -6.947 1.00 0.00 C ATOM 19 C ILE A 5 6.311 0.281 -5.807 1.00 0.00 C ATOM 20 O ILE A 5 6.354 -0.813 -5.280 1.00 0.00 O ATOM 21 CB ILE A 5 4.160 1.393 -6.401 1.00 0.00 C ATOM 22 CG1 ILE A 5 2.948 1.221 -7.320 1.00 0.00 C ATOM 23 CG2 ILE A 5 4.545 2.872 -6.339 1.00 0.00 C ATOM 24 CD1 ILE A 5 1.801 2.100 -6.820 1.00 0.00 C ATOM 0 HA ILE A 5 5.848 1.150 -7.723 1.00 0.00 H new ATOM 0 HB ILE A 5 3.910 1.040 -5.401 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.211 1.494 -8.342 1.00 0.00 H new ATOM 0 HG13 ILE A 5 2.638 0.176 -7.339 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.707 3.450 -5.950 1.00 0.00 H new ATOM 0 HG22 ILE A 5 5.407 2.996 -5.684 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.796 3.225 -7.339 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.937 1.978 -7.474 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.532 1.805 -5.806 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.114 3.144 -6.824 1.00 0.00 H new ATOM 36 N SER A 6 7.087 1.254 -5.419 1.00 0.00 N ATOM 37 CA SER A 6 8.056 1.046 -4.306 1.00 0.00 C ATOM 38 C SER A 6 7.666 1.958 -3.142 1.00 0.00 C ATOM 39 O SER A 6 7.250 3.082 -3.341 1.00 0.00 O ATOM 40 CB SER A 6 9.465 1.395 -4.784 1.00 0.00 C ATOM 41 OG SER A 6 10.249 0.211 -4.843 1.00 0.00 O ATOM 0 H SER A 6 7.092 2.189 -5.827 1.00 0.00 H new ATOM 0 HA SER A 6 8.038 0.005 -3.984 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.422 1.865 -5.766 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.923 2.115 -4.106 1.00 0.00 H new ATOM 0 HG SER A 6 10.923 0.300 -5.549 1.00 0.00 H new ATOM 47 N CYS A 7 7.784 1.490 -1.930 1.00 0.00 N ATOM 48 CA CYS A 7 7.400 2.350 -0.778 1.00 0.00 C ATOM 49 C CYS A 7 7.993 1.803 0.520 1.00 0.00 C ATOM 50 O CYS A 7 7.963 0.617 0.783 1.00 0.00 O ATOM 51 CB CYS A 7 5.875 2.373 -0.657 1.00 0.00 C ATOM 52 SG CYS A 7 5.284 0.723 -0.198 1.00 0.00 S ATOM 0 H CYS A 7 8.126 0.560 -1.690 1.00 0.00 H new ATOM 0 HA CYS A 7 7.783 3.356 -0.947 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.569 3.103 0.093 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.429 2.682 -1.602 1.00 0.00 H new ATOM 57 N THR A 8 8.510 2.670 1.345 1.00 0.00 N ATOM 58 CA THR A 8 9.081 2.226 2.644 1.00 0.00 C ATOM 59 C THR A 8 8.177 2.733 3.773 1.00 0.00 C ATOM 60 O THR A 8 8.404 2.465 4.936 1.00 0.00 O ATOM 61 CB THR A 8 10.490 2.802 2.813 1.00 0.00 C ATOM 62 OG1 THR A 8 11.038 2.358 4.047 1.00 0.00 O ATOM 63 CG2 THR A 8 10.426 4.330 2.800 1.00 0.00 C ATOM 0 H THR A 8 8.561 3.674 1.173 1.00 0.00 H new ATOM 0 HA THR A 8 9.139 1.138 2.673 1.00 0.00 H new ATOM 0 HB THR A 8 11.121 2.462 1.992 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.319 2.249 4.704 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.430 4.737 2.920 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.008 4.669 1.852 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.794 4.675 3.618 1.00 0.00 H new ATOM 71 N ASN A 9 7.147 3.465 3.429 1.00 0.00 N ATOM 72 CA ASN A 9 6.215 3.996 4.461 1.00 0.00 C ATOM 73 C ASN A 9 4.774 3.714 4.020 1.00 0.00 C ATOM 74 O ASN A 9 4.526 3.458 2.858 1.00 0.00 O ATOM 75 CB ASN A 9 6.426 5.507 4.598 1.00 0.00 C ATOM 76 CG ASN A 9 7.864 5.783 5.040 1.00 0.00 C ATOM 77 OD1 ASN A 9 8.654 6.312 4.283 1.00 0.00 O ATOM 78 ND2 ASN A 9 8.241 5.446 6.243 1.00 0.00 N ATOM 0 H ASN A 9 6.913 3.717 2.469 1.00 0.00 H new ATOM 0 HA ASN A 9 6.405 3.516 5.421 1.00 0.00 H new ATOM 0 HB2 ASN A 9 6.225 6.001 3.647 1.00 0.00 H new ATOM 0 HB3 ASN A 9 5.726 5.918 5.325 1.00 0.00 H new ATOM 0 HD21 ASN A 9 9.198 5.627 6.547 1.00 0.00 H new ATOM 0 HD22 ASN A 9 7.579 5.002 6.879 1.00 0.00 H new ATOM 85 N PRO A 10 3.866 3.765 4.960 1.00 0.00 N ATOM 86 CA PRO A 10 2.438 3.513 4.697 1.00 0.00 C ATOM 87 C PRO A 10 1.781 4.728 4.035 1.00 0.00 C ATOM 88 O PRO A 10 0.830 4.600 3.291 1.00 0.00 O ATOM 89 CB PRO A 10 1.853 3.273 6.091 1.00 0.00 C ATOM 90 CG PRO A 10 2.827 3.936 7.096 1.00 0.00 C ATOM 91 CD PRO A 10 4.177 4.078 6.370 1.00 0.00 C ATOM 0 HA PRO A 10 2.275 2.677 4.017 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.856 3.706 6.173 1.00 0.00 H new ATOM 0 HB3 PRO A 10 1.755 2.206 6.292 1.00 0.00 H new ATOM 0 HG2 PRO A 10 2.453 4.910 7.413 1.00 0.00 H new ATOM 0 HG3 PRO A 10 2.932 3.327 7.994 1.00 0.00 H new ATOM 0 HD2 PRO A 10 4.581 5.085 6.474 1.00 0.00 H new ATOM 0 HD3 PRO A 10 4.921 3.392 6.775 1.00 0.00 H new ATOM 99 N LYS A 11 2.273 5.901 4.307 1.00 0.00 N ATOM 100 CA LYS A 11 1.672 7.126 3.701 1.00 0.00 C ATOM 101 C LYS A 11 1.581 6.977 2.178 1.00 0.00 C ATOM 102 O LYS A 11 0.766 7.608 1.535 1.00 0.00 O ATOM 103 CB LYS A 11 2.542 8.339 4.043 1.00 0.00 C ATOM 104 CG LYS A 11 2.880 8.320 5.535 1.00 0.00 C ATOM 105 CD LYS A 11 3.236 9.735 5.997 1.00 0.00 C ATOM 106 CE LYS A 11 3.008 9.853 7.506 1.00 0.00 C ATOM 107 NZ LYS A 11 3.946 8.942 8.222 1.00 0.00 N ATOM 0 H LYS A 11 3.068 6.069 4.924 1.00 0.00 H new ATOM 0 HA LYS A 11 0.668 7.264 4.102 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.457 8.322 3.452 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.016 9.260 3.790 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.032 7.942 6.106 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.715 7.645 5.721 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.276 9.956 5.757 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.625 10.466 5.468 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.165 10.882 7.829 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.977 9.596 7.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.951 9.176 9.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.638 7.957 8.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.905 9.057 7.835 1.00 0.00 H new ATOM 121 N GLN A 12 2.412 6.160 1.592 1.00 0.00 N ATOM 122 CA GLN A 12 2.368 5.990 0.107 1.00 0.00 C ATOM 123 C GLN A 12 1.253 5.011 -0.274 1.00 0.00 C ATOM 124 O GLN A 12 0.483 5.251 -1.189 1.00 0.00 O ATOM 125 CB GLN A 12 3.711 5.449 -0.385 1.00 0.00 C ATOM 126 CG GLN A 12 4.820 6.443 -0.034 1.00 0.00 C ATOM 127 CD GLN A 12 5.260 7.184 -1.298 1.00 0.00 C ATOM 128 OE1 GLN A 12 6.434 7.431 -1.496 1.00 0.00 O ATOM 129 NE2 GLN A 12 4.361 7.553 -2.169 1.00 0.00 N ATOM 0 H GLN A 12 3.118 5.603 2.073 1.00 0.00 H new ATOM 0 HA GLN A 12 2.170 6.956 -0.357 1.00 0.00 H new ATOM 0 HB2 GLN A 12 3.916 4.482 0.074 1.00 0.00 H new ATOM 0 HB3 GLN A 12 3.678 5.290 -1.463 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.463 7.154 0.711 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.668 5.918 0.406 1.00 0.00 H new ATOM 0 HE21 GLN A 12 3.376 7.346 -2.004 1.00 0.00 H new ATOM 0 HE22 GLN A 12 4.643 8.048 -3.015 1.00 0.00 H new ATOM 138 N CYS A 13 1.157 3.907 0.414 1.00 0.00 N ATOM 139 CA CYS A 13 0.090 2.922 0.085 1.00 0.00 C ATOM 140 C CYS A 13 -1.232 3.379 0.705 1.00 0.00 C ATOM 141 O CYS A 13 -2.268 2.786 0.483 1.00 0.00 O ATOM 142 CB CYS A 13 0.472 1.549 0.637 1.00 0.00 C ATOM 143 SG CYS A 13 2.158 1.142 0.123 1.00 0.00 S ATOM 0 H CYS A 13 1.769 3.645 1.187 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.022 2.854 -0.997 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.402 1.550 1.725 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.223 0.792 0.273 1.00 0.00 H new ATOM 148 N TYR A 14 -1.207 4.437 1.471 1.00 0.00 N ATOM 149 CA TYR A 14 -2.457 4.936 2.090 1.00 0.00 C ATOM 150 C TYR A 14 -3.367 5.489 0.988 1.00 0.00 C ATOM 151 O TYR A 14 -4.497 5.063 0.852 1.00 0.00 O ATOM 152 CB TYR A 14 -2.120 6.027 3.106 1.00 0.00 C ATOM 153 CG TYR A 14 -2.173 5.454 4.500 1.00 0.00 C ATOM 154 CD1 TYR A 14 -1.798 4.124 4.725 1.00 0.00 C ATOM 155 CD2 TYR A 14 -2.595 6.253 5.569 1.00 0.00 C ATOM 156 CE1 TYR A 14 -1.846 3.593 6.020 1.00 0.00 C ATOM 157 CE2 TYR A 14 -2.642 5.723 6.864 1.00 0.00 C ATOM 158 CZ TYR A 14 -2.267 4.393 7.090 1.00 0.00 C ATOM 159 OH TYR A 14 -2.315 3.870 8.366 1.00 0.00 O ATOM 0 H TYR A 14 -0.369 4.975 1.692 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.973 4.127 2.608 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.128 6.431 2.905 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -2.825 6.853 3.015 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.472 3.508 3.900 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -2.884 7.279 5.395 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.558 2.567 6.194 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -2.967 6.340 7.689 1.00 0.00 H new ATOM 0 HH TYR A 14 -2.627 4.558 8.990 1.00 0.00 H new ATOM 169 N PRO A 15 -2.836 6.403 0.213 1.00 0.00 N ATOM 170 CA PRO A 15 -3.570 7.006 -0.911 1.00 0.00 C ATOM 171 C PRO A 15 -3.668 6.033 -2.092 1.00 0.00 C ATOM 172 O PRO A 15 -4.707 5.901 -2.710 1.00 0.00 O ATOM 173 CB PRO A 15 -2.742 8.243 -1.266 1.00 0.00 C ATOM 174 CG PRO A 15 -1.329 8.035 -0.674 1.00 0.00 C ATOM 175 CD PRO A 15 -1.459 6.922 0.385 1.00 0.00 C ATOM 0 HA PRO A 15 -4.601 7.255 -0.659 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.690 8.374 -2.347 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -3.201 9.143 -0.858 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.620 7.750 -1.452 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -0.957 8.956 -0.225 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -0.718 6.138 0.230 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -1.305 7.312 1.391 1.00 0.00 H new ATOM 183 N HIS A 16 -2.604 5.352 -2.412 1.00 0.00 N ATOM 184 CA HIS A 16 -2.652 4.391 -3.551 1.00 0.00 C ATOM 185 C HIS A 16 -3.710 3.319 -3.271 1.00 0.00 C ATOM 186 O HIS A 16 -4.384 2.849 -4.166 1.00 0.00 O ATOM 187 CB HIS A 16 -1.283 3.727 -3.718 1.00 0.00 C ATOM 188 CG HIS A 16 -1.356 2.695 -4.809 1.00 0.00 C ATOM 189 ND1 HIS A 16 -1.980 2.944 -6.022 1.00 0.00 N ATOM 190 CD2 HIS A 16 -0.888 1.407 -4.888 1.00 0.00 C ATOM 191 CE1 HIS A 16 -1.872 1.831 -6.770 1.00 0.00 C ATOM 192 NE2 HIS A 16 -1.214 0.863 -6.127 1.00 0.00 N ATOM 0 H HIS A 16 -1.704 5.418 -1.936 1.00 0.00 H new ATOM 0 HA HIS A 16 -2.910 4.925 -4.466 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -0.531 4.477 -3.962 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.976 3.261 -2.782 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -0.348 0.893 -4.106 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -2.269 1.732 -7.769 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -0.997 -0.073 -6.470 1.00 0.00 H new ATOM 200 N CYS A 17 -3.859 2.927 -2.034 1.00 0.00 N ATOM 201 CA CYS A 17 -4.873 1.886 -1.697 1.00 0.00 C ATOM 202 C CYS A 17 -6.246 2.540 -1.521 1.00 0.00 C ATOM 203 O CYS A 17 -7.271 1.931 -1.755 1.00 0.00 O ATOM 204 CB CYS A 17 -4.475 1.189 -0.393 1.00 0.00 C ATOM 205 SG CYS A 17 -3.036 0.130 -0.685 1.00 0.00 S ATOM 0 H CYS A 17 -3.323 3.282 -1.243 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.920 1.156 -2.505 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.244 1.931 0.372 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.307 0.593 -0.018 1.00 0.00 H new ATOM 210 N LYS A 18 -6.273 3.776 -1.102 1.00 0.00 N ATOM 211 CA LYS A 18 -7.576 4.474 -0.900 1.00 0.00 C ATOM 212 C LYS A 18 -8.415 4.397 -2.179 1.00 0.00 C ATOM 213 O LYS A 18 -9.628 4.457 -2.139 1.00 0.00 O ATOM 214 CB LYS A 18 -7.311 5.941 -0.551 1.00 0.00 C ATOM 215 CG LYS A 18 -8.637 6.697 -0.446 1.00 0.00 C ATOM 216 CD LYS A 18 -9.174 6.593 0.983 1.00 0.00 C ATOM 217 CE LYS A 18 -10.067 7.799 1.281 1.00 0.00 C ATOM 218 NZ LYS A 18 -10.802 7.571 2.557 1.00 0.00 N ATOM 0 H LYS A 18 -5.446 4.335 -0.890 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.121 3.993 -0.088 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.768 6.008 0.392 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.681 6.398 -1.314 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -8.493 7.743 -0.716 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -9.360 6.283 -1.148 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.740 5.669 1.104 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -8.347 6.555 1.692 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.463 8.703 1.354 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.773 7.952 0.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.409 8.391 2.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -11.390 6.718 2.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.121 7.445 3.332 1.00 0.00 H new ATOM 232 N LYS A 19 -7.784 4.270 -3.315 1.00 0.00 N ATOM 233 CA LYS A 19 -8.557 4.198 -4.588 1.00 0.00 C ATOM 234 C LYS A 19 -8.519 2.772 -5.143 1.00 0.00 C ATOM 235 O LYS A 19 -9.419 2.344 -5.840 1.00 0.00 O ATOM 236 CB LYS A 19 -7.944 5.159 -5.609 1.00 0.00 C ATOM 237 CG LYS A 19 -6.479 4.786 -5.846 1.00 0.00 C ATOM 238 CD LYS A 19 -6.295 4.342 -7.298 1.00 0.00 C ATOM 239 CE LYS A 19 -6.439 5.551 -8.223 1.00 0.00 C ATOM 240 NZ LYS A 19 -6.080 5.159 -9.614 1.00 0.00 N ATOM 0 H LYS A 19 -6.771 4.213 -3.417 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.593 4.478 -4.395 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -8.498 5.113 -6.546 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -8.015 6.185 -5.247 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -5.836 5.639 -5.631 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.182 3.985 -5.169 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.314 3.886 -7.428 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.035 3.584 -7.554 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.462 5.926 -8.192 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -5.793 6.361 -7.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.178 5.982 -10.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.097 4.821 -9.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.714 4.400 -9.935 1.00 0.00 H new ATOM 254 N GLU A 20 -7.486 2.031 -4.847 1.00 0.00 N ATOM 255 CA GLU A 20 -7.397 0.638 -5.366 1.00 0.00 C ATOM 256 C GLU A 20 -8.570 -0.185 -4.832 1.00 0.00 C ATOM 257 O GLU A 20 -9.279 -0.829 -5.580 1.00 0.00 O ATOM 258 CB GLU A 20 -6.082 0.005 -4.910 1.00 0.00 C ATOM 259 CG GLU A 20 -5.009 0.229 -5.976 1.00 0.00 C ATOM 260 CD GLU A 20 -5.208 -0.770 -7.116 1.00 0.00 C ATOM 261 OE1 GLU A 20 -6.351 -1.028 -7.459 1.00 0.00 O ATOM 262 OE2 GLU A 20 -4.217 -1.262 -7.627 1.00 0.00 O ATOM 0 H GLU A 20 -6.701 2.330 -4.269 1.00 0.00 H new ATOM 0 HA GLU A 20 -7.433 0.656 -6.455 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -5.765 0.442 -3.963 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.221 -1.062 -4.738 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.067 1.249 -6.357 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.017 0.107 -5.540 1.00 0.00 H new ATOM 269 N THR A 21 -8.778 -0.172 -3.545 1.00 0.00 N ATOM 270 CA THR A 21 -9.904 -0.959 -2.965 1.00 0.00 C ATOM 271 C THR A 21 -10.702 -0.080 -2.001 1.00 0.00 C ATOM 272 O THR A 21 -11.526 -0.559 -1.247 1.00 0.00 O ATOM 273 CB THR A 21 -9.347 -2.165 -2.207 1.00 0.00 C ATOM 274 OG1 THR A 21 -10.410 -2.840 -1.550 1.00 0.00 O ATOM 275 CG2 THR A 21 -8.327 -1.689 -1.171 1.00 0.00 C ATOM 0 H THR A 21 -8.218 0.349 -2.870 1.00 0.00 H new ATOM 0 HA THR A 21 -10.556 -1.302 -3.769 1.00 0.00 H new ATOM 0 HB THR A 21 -8.862 -2.844 -2.908 1.00 0.00 H new ATOM 0 HG1 THR A 21 -11.214 -2.280 -1.568 1.00 0.00 H new ATOM 0 HG21 THR A 21 -7.930 -2.548 -0.630 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.512 -1.169 -1.675 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.811 -1.011 -0.469 1.00 0.00 H new ATOM 283 N GLY A 22 -10.467 1.202 -2.019 1.00 0.00 N ATOM 284 CA GLY A 22 -11.208 2.109 -1.105 1.00 0.00 C ATOM 285 C GLY A 22 -10.499 2.164 0.248 1.00 0.00 C ATOM 286 O GLY A 22 -10.183 3.223 0.751 1.00 0.00 O ATOM 0 H GLY A 22 -9.791 1.660 -2.630 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.267 3.108 -1.537 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.231 1.756 -0.977 1.00 0.00 H new ATOM 290 N TYR A 23 -10.241 1.031 0.842 1.00 0.00 N ATOM 291 CA TYR A 23 -9.547 1.026 2.160 1.00 0.00 C ATOM 292 C TYR A 23 -8.176 1.698 2.012 1.00 0.00 C ATOM 293 O TYR A 23 -7.377 1.283 1.194 1.00 0.00 O ATOM 294 CB TYR A 23 -9.352 -0.418 2.630 1.00 0.00 C ATOM 295 CG TYR A 23 -10.660 -1.167 2.529 1.00 0.00 C ATOM 296 CD1 TYR A 23 -11.694 -0.896 3.433 1.00 0.00 C ATOM 297 CD2 TYR A 23 -10.837 -2.134 1.532 1.00 0.00 C ATOM 298 CE1 TYR A 23 -12.905 -1.593 3.340 1.00 0.00 C ATOM 299 CE2 TYR A 23 -12.046 -2.832 1.440 1.00 0.00 C ATOM 300 CZ TYR A 23 -13.081 -2.560 2.343 1.00 0.00 C ATOM 301 OH TYR A 23 -14.275 -3.248 2.253 1.00 0.00 O ATOM 0 H TYR A 23 -10.480 0.111 0.472 1.00 0.00 H new ATOM 0 HA TYR A 23 -10.148 1.569 2.890 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -8.593 -0.909 2.022 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.993 -0.430 3.659 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -11.558 -0.150 4.202 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -10.040 -2.341 0.834 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -13.703 -1.385 4.037 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -12.181 -3.580 0.673 1.00 0.00 H new ATOM 0 HH TYR A 23 -14.232 -3.881 1.506 1.00 0.00 H new ATOM 311 N PRO A 24 -7.938 2.713 2.805 1.00 0.00 N ATOM 312 CA PRO A 24 -6.666 3.454 2.778 1.00 0.00 C ATOM 313 C PRO A 24 -5.576 2.671 3.516 1.00 0.00 C ATOM 314 O PRO A 24 -4.410 2.748 3.184 1.00 0.00 O ATOM 315 CB PRO A 24 -6.993 4.756 3.515 1.00 0.00 C ATOM 316 CG PRO A 24 -8.226 4.459 4.399 1.00 0.00 C ATOM 317 CD PRO A 24 -8.910 3.218 3.797 1.00 0.00 C ATOM 0 HA PRO A 24 -6.290 3.623 1.769 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -6.149 5.081 4.123 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -7.205 5.559 2.809 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -7.928 4.275 5.431 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -8.908 5.309 4.411 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -9.123 2.471 4.561 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.860 3.475 3.328 1.00 0.00 H new ATOM 325 N ASN A 25 -5.945 1.917 4.516 1.00 0.00 N ATOM 326 CA ASN A 25 -4.928 1.134 5.272 1.00 0.00 C ATOM 327 C ASN A 25 -4.097 0.295 4.298 1.00 0.00 C ATOM 328 O ASN A 25 -4.621 -0.324 3.394 1.00 0.00 O ATOM 329 CB ASN A 25 -5.633 0.210 6.268 1.00 0.00 C ATOM 330 CG ASN A 25 -5.026 0.401 7.659 1.00 0.00 C ATOM 331 OD1 ASN A 25 -5.173 1.447 8.262 1.00 0.00 O ATOM 332 ND2 ASN A 25 -4.346 -0.572 8.201 1.00 0.00 N ATOM 0 H ASN A 25 -6.906 1.810 4.841 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.272 1.818 5.811 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -6.700 0.430 6.292 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.529 -0.828 5.954 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -3.939 -0.455 9.129 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -4.222 -1.450 7.697 1.00 0.00 H new ATOM 339 N ALA A 26 -2.803 0.270 4.476 1.00 0.00 N ATOM 340 CA ALA A 26 -1.940 -0.529 3.561 1.00 0.00 C ATOM 341 C ALA A 26 -0.548 -0.681 4.179 1.00 0.00 C ATOM 342 O ALA A 26 -0.116 0.137 4.968 1.00 0.00 O ATOM 343 CB ALA A 26 -1.828 0.183 2.212 1.00 0.00 C ATOM 0 H ALA A 26 -2.307 0.768 5.215 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.381 -1.515 3.413 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.197 -0.402 1.543 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.820 0.290 1.773 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.387 1.169 2.357 1.00 0.00 H new ATOM 349 N LYS A 27 0.158 -1.724 3.831 1.00 0.00 N ATOM 350 CA LYS A 27 1.520 -1.928 4.406 1.00 0.00 C ATOM 351 C LYS A 27 2.551 -2.024 3.276 1.00 0.00 C ATOM 352 O LYS A 27 2.236 -2.409 2.167 1.00 0.00 O ATOM 353 CB LYS A 27 1.538 -3.225 5.217 1.00 0.00 C ATOM 354 CG LYS A 27 0.591 -3.093 6.411 1.00 0.00 C ATOM 355 CD LYS A 27 0.993 -4.096 7.495 1.00 0.00 C ATOM 356 CE LYS A 27 2.257 -3.604 8.201 1.00 0.00 C ATOM 357 NZ LYS A 27 2.023 -3.568 9.671 1.00 0.00 N ATOM 0 H LYS A 27 -0.149 -2.442 3.175 1.00 0.00 H new ATOM 0 HA LYS A 27 1.768 -1.085 5.051 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.235 -4.063 4.590 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.550 -3.436 5.563 1.00 0.00 H new ATOM 0 HG2 LYS A 27 0.628 -2.078 6.808 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.436 -3.275 6.096 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.183 -4.213 8.215 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.169 -5.076 7.051 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.094 -4.263 7.971 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.525 -2.611 7.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 2.883 -3.233 10.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 1.235 -2.922 9.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 1.787 -4.523 10.009 1.00 0.00 H new ATOM 371 N CYS A 28 3.780 -1.681 3.550 1.00 0.00 N ATOM 372 CA CYS A 28 4.832 -1.757 2.494 1.00 0.00 C ATOM 373 C CYS A 28 5.709 -2.988 2.740 1.00 0.00 C ATOM 374 O CYS A 28 6.498 -3.023 3.663 1.00 0.00 O ATOM 375 CB CYS A 28 5.704 -0.499 2.542 1.00 0.00 C ATOM 376 SG CYS A 28 4.828 0.882 1.764 1.00 0.00 S ATOM 0 H CYS A 28 4.102 -1.351 4.460 1.00 0.00 H new ATOM 0 HA CYS A 28 4.357 -1.831 1.516 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.946 -0.252 3.576 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.648 -0.679 2.028 1.00 0.00 H new ATOM 381 N MET A 29 5.581 -3.996 1.922 1.00 0.00 N ATOM 382 CA MET A 29 6.413 -5.219 2.112 1.00 0.00 C ATOM 383 C MET A 29 7.411 -5.337 0.958 1.00 0.00 C ATOM 384 O MET A 29 7.057 -5.194 -0.195 1.00 0.00 O ATOM 385 CB MET A 29 5.511 -6.455 2.137 1.00 0.00 C ATOM 386 CG MET A 29 4.449 -6.291 3.226 1.00 0.00 C ATOM 387 SD MET A 29 5.200 -6.571 4.849 1.00 0.00 S ATOM 388 CE MET A 29 5.124 -8.380 4.828 1.00 0.00 C ATOM 0 H MET A 29 4.938 -4.027 1.131 1.00 0.00 H new ATOM 0 HA MET A 29 6.953 -5.148 3.056 1.00 0.00 H new ATOM 0 HB2 MET A 29 5.034 -6.589 1.166 1.00 0.00 H new ATOM 0 HB3 MET A 29 6.106 -7.349 2.326 1.00 0.00 H new ATOM 0 HG2 MET A 29 4.018 -5.291 3.181 1.00 0.00 H new ATOM 0 HG3 MET A 29 3.634 -6.997 3.064 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.312 -8.718 5.472 1.00 0.00 H new ATOM 0 HE2 MET A 29 4.947 -8.725 3.809 1.00 0.00 H new ATOM 0 HE3 MET A 29 6.068 -8.788 5.190 1.00 0.00 H new ATOM 398 N ASN A 30 8.655 -5.595 1.265 1.00 0.00 N ATOM 399 CA ASN A 30 9.686 -5.721 0.193 1.00 0.00 C ATOM 400 C ASN A 30 9.454 -4.645 -0.872 1.00 0.00 C ATOM 401 O ASN A 30 9.513 -4.906 -2.056 1.00 0.00 O ATOM 402 CB ASN A 30 9.599 -7.107 -0.452 1.00 0.00 C ATOM 403 CG ASN A 30 8.137 -7.455 -0.735 1.00 0.00 C ATOM 404 OD1 ASN A 30 7.396 -7.797 0.165 1.00 0.00 O ATOM 405 ND2 ASN A 30 7.687 -7.380 -1.957 1.00 0.00 N ATOM 0 H ASN A 30 9.002 -5.724 2.215 1.00 0.00 H new ATOM 0 HA ASN A 30 10.675 -5.591 0.631 1.00 0.00 H new ATOM 0 HB2 ASN A 30 10.172 -7.124 -1.379 1.00 0.00 H new ATOM 0 HB3 ASN A 30 10.039 -7.854 0.209 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.713 -7.608 -2.157 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.309 -7.093 -2.713 1.00 0.00 H new ATOM 412 N ARG A 31 9.191 -3.436 -0.455 1.00 0.00 N ATOM 413 CA ARG A 31 8.953 -2.343 -1.441 1.00 0.00 C ATOM 414 C ARG A 31 7.746 -2.697 -2.311 1.00 0.00 C ATOM 415 O ARG A 31 7.782 -2.584 -3.520 1.00 0.00 O ATOM 416 CB ARG A 31 10.192 -2.176 -2.323 1.00 0.00 C ATOM 417 CG ARG A 31 11.378 -1.740 -1.459 1.00 0.00 C ATOM 418 CD ARG A 31 12.165 -0.649 -2.186 1.00 0.00 C ATOM 419 NE ARG A 31 12.539 -1.128 -3.546 1.00 0.00 N ATOM 420 CZ ARG A 31 13.543 -1.951 -3.698 1.00 0.00 C ATOM 421 NH1 ARG A 31 14.123 -2.475 -2.653 1.00 0.00 N ATOM 422 NH2 ARG A 31 13.965 -2.249 -4.896 1.00 0.00 N ATOM 0 H ARG A 31 9.131 -3.158 0.525 1.00 0.00 H new ATOM 0 HA ARG A 31 8.756 -1.410 -0.913 1.00 0.00 H new ATOM 0 HB2 ARG A 31 10.421 -3.114 -2.828 1.00 0.00 H new ATOM 0 HB3 ARG A 31 10.002 -1.435 -3.099 1.00 0.00 H new ATOM 0 HG2 ARG A 31 11.024 -1.368 -0.497 1.00 0.00 H new ATOM 0 HG3 ARG A 31 12.024 -2.593 -1.253 1.00 0.00 H new ATOM 0 HD2 ARG A 31 11.565 0.258 -2.261 1.00 0.00 H new ATOM 0 HD3 ARG A 31 13.061 -0.393 -1.620 1.00 0.00 H new ATOM 0 HE ARG A 31 12.011 -0.813 -4.360 1.00 0.00 H new ATOM 0 HH11 ARG A 31 13.793 -2.242 -1.716 1.00 0.00 H new ATOM 0 HH12 ARG A 31 14.906 -3.117 -2.773 1.00 0.00 H new ATOM 0 HH21 ARG A 31 13.512 -1.840 -5.713 1.00 0.00 H new ATOM 0 HH22 ARG A 31 14.748 -2.891 -5.016 1.00 0.00 H new ATOM 436 N LYS A 32 6.674 -3.124 -1.700 1.00 0.00 N ATOM 437 CA LYS A 32 5.459 -3.486 -2.483 1.00 0.00 C ATOM 438 C LYS A 32 4.214 -3.135 -1.668 1.00 0.00 C ATOM 439 O LYS A 32 3.908 -3.772 -0.679 1.00 0.00 O ATOM 440 CB LYS A 32 5.470 -4.988 -2.778 1.00 0.00 C ATOM 441 CG LYS A 32 5.363 -5.214 -4.289 1.00 0.00 C ATOM 442 CD LYS A 32 6.742 -5.564 -4.852 1.00 0.00 C ATOM 443 CE LYS A 32 6.584 -6.509 -6.043 1.00 0.00 C ATOM 444 NZ LYS A 32 7.754 -6.361 -6.955 1.00 0.00 N ATOM 0 H LYS A 32 6.588 -3.238 -0.690 1.00 0.00 H new ATOM 0 HA LYS A 32 5.450 -2.934 -3.423 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.387 -5.437 -2.397 1.00 0.00 H new ATOM 0 HB3 LYS A 32 4.640 -5.476 -2.267 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.658 -6.019 -4.498 1.00 0.00 H new ATOM 0 HG3 LYS A 32 4.977 -4.318 -4.775 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.261 -4.657 -5.161 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.353 -6.033 -4.081 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.509 -7.539 -5.696 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.661 -6.285 -6.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 7.646 -7.004 -7.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.806 -5.380 -7.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 8.627 -6.596 -6.441 1.00 0.00 H new ATOM 458 N CYS A 33 3.494 -2.123 -2.069 1.00 0.00 N ATOM 459 CA CYS A 33 2.274 -1.731 -1.310 1.00 0.00 C ATOM 460 C CYS A 33 1.440 -2.974 -1.000 1.00 0.00 C ATOM 461 O CYS A 33 1.430 -3.931 -1.749 1.00 0.00 O ATOM 462 CB CYS A 33 1.439 -0.752 -2.139 1.00 0.00 C ATOM 463 SG CYS A 33 2.042 0.938 -1.885 1.00 0.00 S ATOM 0 H CYS A 33 3.698 -1.551 -2.889 1.00 0.00 H new ATOM 0 HA CYS A 33 2.573 -1.251 -0.378 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.498 -1.014 -3.195 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.390 -0.821 -1.851 1.00 0.00 H new ATOM 468 N LYS A 34 0.739 -2.965 0.100 1.00 0.00 N ATOM 469 CA LYS A 34 -0.096 -4.143 0.463 1.00 0.00 C ATOM 470 C LYS A 34 -1.461 -3.659 0.955 1.00 0.00 C ATOM 471 O LYS A 34 -1.760 -3.709 2.132 1.00 0.00 O ATOM 472 CB LYS A 34 0.596 -4.937 1.572 1.00 0.00 C ATOM 473 CG LYS A 34 0.670 -6.411 1.175 1.00 0.00 C ATOM 474 CD LYS A 34 1.677 -6.583 0.036 1.00 0.00 C ATOM 475 CE LYS A 34 0.931 -6.899 -1.263 1.00 0.00 C ATOM 476 NZ LYS A 34 1.847 -7.604 -2.203 1.00 0.00 N ATOM 0 H LYS A 34 0.709 -2.191 0.764 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.227 -4.783 -0.410 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.599 -4.545 1.743 1.00 0.00 H new ATOM 0 HB3 LYS A 34 0.047 -4.829 2.508 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.968 -7.015 2.032 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -0.313 -6.764 0.862 1.00 0.00 H new ATOM 0 HD2 LYS A 34 2.266 -5.674 -0.083 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.375 -7.387 0.272 1.00 0.00 H new ATOM 0 HE2 LYS A 34 0.060 -7.520 -1.053 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.564 -5.979 -1.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 1.341 -7.819 -3.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 2.665 -6.996 -2.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 2.176 -8.490 -1.768 1.00 0.00 H new ATOM 490 N CYS A 35 -2.291 -3.190 0.064 1.00 0.00 N ATOM 491 CA CYS A 35 -3.634 -2.705 0.485 1.00 0.00 C ATOM 492 C CYS A 35 -4.274 -3.735 1.418 1.00 0.00 C ATOM 493 O CYS A 35 -4.017 -4.918 1.320 1.00 0.00 O ATOM 494 CB CYS A 35 -4.519 -2.511 -0.748 1.00 0.00 C ATOM 495 SG CYS A 35 -3.731 -1.340 -1.883 1.00 0.00 S ATOM 0 H CYS A 35 -2.097 -3.122 -0.935 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.531 -1.754 1.007 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.678 -3.466 -1.248 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -5.500 -2.140 -0.450 1.00 0.00 H new ATOM 500 N PHE A 36 -5.102 -3.296 2.325 1.00 0.00 N ATOM 501 CA PHE A 36 -5.753 -4.252 3.264 1.00 0.00 C ATOM 502 C PHE A 36 -7.146 -4.613 2.745 1.00 0.00 C ATOM 503 O PHE A 36 -8.102 -4.673 3.491 1.00 0.00 O ATOM 504 CB PHE A 36 -5.876 -3.606 4.645 1.00 0.00 C ATOM 505 CG PHE A 36 -4.767 -4.109 5.538 1.00 0.00 C ATOM 506 CD1 PHE A 36 -4.716 -5.461 5.897 1.00 0.00 C ATOM 507 CD2 PHE A 36 -3.790 -3.223 6.007 1.00 0.00 C ATOM 508 CE1 PHE A 36 -3.687 -5.928 6.724 1.00 0.00 C ATOM 509 CE2 PHE A 36 -2.761 -3.689 6.834 1.00 0.00 C ATOM 510 CZ PHE A 36 -2.710 -5.041 7.193 1.00 0.00 C ATOM 0 H PHE A 36 -5.356 -2.317 2.457 1.00 0.00 H new ATOM 0 HA PHE A 36 -5.148 -5.156 3.337 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -5.822 -2.521 4.557 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -6.846 -3.842 5.083 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -5.471 -6.144 5.536 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -3.830 -2.180 5.731 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -3.647 -6.971 7.000 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -2.007 -3.006 7.195 1.00 0.00 H new ATOM 0 HZ PHE A 36 -1.917 -5.400 7.832 1.00 0.00 H new