USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 248 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 14 TYR OH : rot -88:sc= 1.21 USER MOD Set 1.2: A 25 ASN : amide:sc= 0.769 K(o=2,f=-3.2!) USER MOD Single : A 6 SER OG : rot 180:sc= -0.321 USER MOD Single : A 8 THR OG1 : rot -54:sc= 1.17 USER MOD Single : A 9 ASN : amide:sc= -0.929 K(o=-0.93,f=-3.7!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -0.287 K(o=-0.29,f=-3.8!) USER MOD Single : A 16 HIS : no HD1:sc= -3.22! C(o=-3.2!,f=-3!) 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 30:sc= 0.505 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 138:sc= -0.474 (180deg=-2.19!) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) 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 5.001 0.023 -6.233 1.00 0.00 N ATOM 18 CA ILE A 5 5.342 1.097 -5.264 1.00 0.00 C ATOM 19 C ILE A 5 6.395 0.581 -4.281 1.00 0.00 C ATOM 20 O ILE A 5 6.707 -0.592 -4.250 1.00 0.00 O ATOM 21 CB ILE A 5 4.088 1.505 -4.500 1.00 0.00 C ATOM 22 CG1 ILE A 5 2.958 1.827 -5.484 1.00 0.00 C ATOM 23 CG2 ILE A 5 4.384 2.735 -3.649 1.00 0.00 C ATOM 24 CD1 ILE A 5 3.241 3.165 -6.170 1.00 0.00 C ATOM 0 HA ILE A 5 5.738 1.960 -5.799 1.00 0.00 H new ATOM 0 HB ILE A 5 3.780 0.681 -3.856 1.00 0.00 H new ATOM 0 HG12 ILE A 5 2.874 1.036 -6.229 1.00 0.00 H new ATOM 0 HG13 ILE A 5 2.005 1.871 -4.957 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.486 3.025 -3.104 1.00 0.00 H new ATOM 0 HG22 ILE A 5 5.180 2.505 -2.941 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.698 3.556 -4.293 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.437 3.393 -6.869 1.00 0.00 H new ATOM 0 HD12 ILE A 5 3.303 3.953 -5.419 1.00 0.00 H new ATOM 0 HD13 ILE A 5 4.185 3.104 -6.711 1.00 0.00 H new ATOM 36 N SER A 6 6.942 1.449 -3.477 1.00 0.00 N ATOM 37 CA SER A 6 7.974 1.010 -2.495 1.00 0.00 C ATOM 38 C SER A 6 7.937 1.932 -1.275 1.00 0.00 C ATOM 39 O SER A 6 8.115 3.129 -1.384 1.00 0.00 O ATOM 40 CB SER A 6 9.356 1.073 -3.145 1.00 0.00 C ATOM 41 OG SER A 6 9.287 0.517 -4.452 1.00 0.00 O ATOM 0 H SER A 6 6.719 2.444 -3.457 1.00 0.00 H new ATOM 0 HA SER A 6 7.769 -0.014 -2.182 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.700 2.106 -3.195 1.00 0.00 H new ATOM 0 HB3 SER A 6 10.079 0.524 -2.542 1.00 0.00 H new ATOM 0 HG SER A 6 10.172 0.557 -4.872 1.00 0.00 H new ATOM 47 N CYS A 7 7.701 1.386 -0.113 1.00 0.00 N ATOM 48 CA CYS A 7 7.648 2.236 1.110 1.00 0.00 C ATOM 49 C CYS A 7 8.116 1.430 2.322 1.00 0.00 C ATOM 50 O CYS A 7 8.514 0.288 2.208 1.00 0.00 O ATOM 51 CB CYS A 7 6.208 2.702 1.342 1.00 0.00 C ATOM 52 SG CYS A 7 5.062 1.349 0.967 1.00 0.00 S ATOM 0 H CYS A 7 7.543 0.390 0.042 1.00 0.00 H new ATOM 0 HA CYS A 7 8.300 3.099 0.975 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.081 3.023 2.376 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.988 3.563 0.711 1.00 0.00 H new ATOM 57 N THR A 8 8.058 2.018 3.484 1.00 0.00 N ATOM 58 CA THR A 8 8.484 1.293 4.714 1.00 0.00 C ATOM 59 C THR A 8 7.380 1.421 5.764 1.00 0.00 C ATOM 60 O THR A 8 7.599 1.226 6.944 1.00 0.00 O ATOM 61 CB THR A 8 9.782 1.904 5.250 1.00 0.00 C ATOM 62 OG1 THR A 8 10.111 1.296 6.492 1.00 0.00 O ATOM 63 CG2 THR A 8 9.601 3.410 5.449 1.00 0.00 C ATOM 0 H THR A 8 7.733 2.973 3.636 1.00 0.00 H new ATOM 0 HA THR A 8 8.658 0.242 4.485 1.00 0.00 H new ATOM 0 HB THR A 8 10.586 1.731 4.534 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.348 1.367 7.103 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.527 3.840 5.830 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.350 3.875 4.496 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.797 3.589 6.163 1.00 0.00 H new ATOM 71 N ASN A 9 6.190 1.748 5.335 1.00 0.00 N ATOM 72 CA ASN A 9 5.056 1.892 6.291 1.00 0.00 C ATOM 73 C ASN A 9 3.739 1.710 5.535 1.00 0.00 C ATOM 74 O ASN A 9 3.609 2.103 4.392 1.00 0.00 O ATOM 75 CB ASN A 9 5.091 3.286 6.923 1.00 0.00 C ATOM 76 CG ASN A 9 5.887 3.235 8.228 1.00 0.00 C ATOM 77 OD1 ASN A 9 7.098 3.345 8.219 1.00 0.00 O ATOM 78 ND2 ASN A 9 5.255 3.075 9.357 1.00 0.00 N ATOM 0 H ASN A 9 5.955 1.922 4.358 1.00 0.00 H new ATOM 0 HA ASN A 9 5.140 1.139 7.075 1.00 0.00 H new ATOM 0 HB2 ASN A 9 5.547 3.998 6.234 1.00 0.00 H new ATOM 0 HB3 ASN A 9 4.077 3.635 7.117 1.00 0.00 H new ATOM 0 HD21 ASN A 9 5.776 3.042 10.233 1.00 0.00 H new ATOM 0 HD22 ASN A 9 4.239 2.983 9.364 1.00 0.00 H new ATOM 85 N GLU A 10 2.763 1.113 6.159 1.00 0.00 N ATOM 86 CA GLU A 10 1.456 0.901 5.473 1.00 0.00 C ATOM 87 C GLU A 10 0.869 2.249 5.052 1.00 0.00 C ATOM 88 O GLU A 10 0.137 2.341 4.088 1.00 0.00 O ATOM 89 CB GLU A 10 0.488 0.204 6.429 1.00 0.00 C ATOM 90 CG GLU A 10 1.226 -0.903 7.185 1.00 0.00 C ATOM 91 CD GLU A 10 0.226 -1.977 7.618 1.00 0.00 C ATOM 92 OE1 GLU A 10 -0.515 -2.444 6.769 1.00 0.00 O ATOM 93 OE2 GLU A 10 0.220 -2.314 8.790 1.00 0.00 O ATOM 0 H GLU A 10 2.813 0.762 7.115 1.00 0.00 H new ATOM 0 HA GLU A 10 1.609 0.282 4.589 1.00 0.00 H new ATOM 0 HB2 GLU A 10 0.073 0.925 7.133 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.350 -0.217 5.873 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.995 -1.342 6.550 1.00 0.00 H new ATOM 0 HG3 GLU A 10 1.731 -0.488 8.057 1.00 0.00 H new ATOM 100 N LYS A 11 1.175 3.292 5.771 1.00 0.00 N ATOM 101 CA LYS A 11 0.625 4.632 5.418 1.00 0.00 C ATOM 102 C LYS A 11 1.036 5.010 3.992 1.00 0.00 C ATOM 103 O LYS A 11 0.279 5.612 3.257 1.00 0.00 O ATOM 104 CB LYS A 11 1.170 5.674 6.396 1.00 0.00 C ATOM 105 CG LYS A 11 0.558 7.040 6.081 1.00 0.00 C ATOM 106 CD LYS A 11 1.656 8.106 6.094 1.00 0.00 C ATOM 107 CE LYS A 11 1.178 9.319 6.893 1.00 0.00 C ATOM 108 NZ LYS A 11 2.151 9.610 7.985 1.00 0.00 N ATOM 0 H LYS A 11 1.783 3.275 6.590 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.463 4.600 5.478 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.934 5.385 7.420 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.256 5.725 6.322 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.071 7.016 5.106 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.210 7.284 6.815 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.566 7.701 6.537 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.902 8.403 5.074 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.081 10.184 6.237 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.191 9.125 7.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.826 10.435 8.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.222 8.786 8.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.084 9.812 7.573 1.00 0.00 H new ATOM 122 N GLN A 12 2.233 4.670 3.600 1.00 0.00 N ATOM 123 CA GLN A 12 2.696 5.020 2.226 1.00 0.00 C ATOM 124 C GLN A 12 1.774 4.386 1.180 1.00 0.00 C ATOM 125 O GLN A 12 1.665 4.864 0.069 1.00 0.00 O ATOM 126 CB GLN A 12 4.122 4.502 2.028 1.00 0.00 C ATOM 127 CG GLN A 12 5.106 5.435 2.737 1.00 0.00 C ATOM 128 CD GLN A 12 5.718 6.400 1.720 1.00 0.00 C ATOM 129 OE1 GLN A 12 5.940 6.041 0.581 1.00 0.00 O ATOM 130 NE2 GLN A 12 5.999 7.620 2.086 1.00 0.00 N ATOM 0 H GLN A 12 2.911 4.165 4.171 1.00 0.00 H new ATOM 0 HA GLN A 12 2.674 6.103 2.107 1.00 0.00 H new ATOM 0 HB2 GLN A 12 4.212 3.491 2.426 1.00 0.00 H new ATOM 0 HB3 GLN A 12 4.357 4.448 0.965 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.594 5.993 3.521 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.891 4.853 3.220 1.00 0.00 H new ATOM 0 HE21 GLN A 12 5.812 7.921 3.042 1.00 0.00 H new ATOM 0 HE22 GLN A 12 6.405 8.273 1.416 1.00 0.00 H new ATOM 139 N CYS A 13 1.114 3.312 1.519 1.00 0.00 N ATOM 140 CA CYS A 13 0.209 2.652 0.533 1.00 0.00 C ATOM 141 C CYS A 13 -1.233 3.125 0.742 1.00 0.00 C ATOM 142 O CYS A 13 -2.088 2.906 -0.090 1.00 0.00 O ATOM 143 CB CYS A 13 0.274 1.134 0.720 1.00 0.00 C ATOM 144 SG CYS A 13 2.002 0.600 0.772 1.00 0.00 S ATOM 0 H CYS A 13 1.162 2.863 2.434 1.00 0.00 H new ATOM 0 HA CYS A 13 0.530 2.916 -0.475 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.233 0.849 1.642 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.247 0.635 -0.097 1.00 0.00 H new ATOM 149 N TYR A 14 -1.513 3.763 1.843 1.00 0.00 N ATOM 150 CA TYR A 14 -2.905 4.240 2.100 1.00 0.00 C ATOM 151 C TYR A 14 -3.437 5.081 0.929 1.00 0.00 C ATOM 152 O TYR A 14 -4.550 4.872 0.487 1.00 0.00 O ATOM 153 CB TYR A 14 -2.934 5.080 3.377 1.00 0.00 C ATOM 154 CG TYR A 14 -3.482 4.251 4.515 1.00 0.00 C ATOM 155 CD1 TYR A 14 -2.719 3.212 5.061 1.00 0.00 C ATOM 156 CD2 TYR A 14 -4.757 4.522 5.023 1.00 0.00 C ATOM 157 CE1 TYR A 14 -3.231 2.445 6.114 1.00 0.00 C ATOM 158 CE2 TYR A 14 -5.270 3.755 6.076 1.00 0.00 C ATOM 159 CZ TYR A 14 -4.506 2.717 6.622 1.00 0.00 C ATOM 160 OH TYR A 14 -5.010 1.960 7.660 1.00 0.00 O ATOM 0 H TYR A 14 -0.839 3.976 2.578 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.544 3.364 2.211 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.930 5.429 3.618 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.552 5.966 3.228 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.735 3.002 4.669 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.346 5.324 4.603 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.642 1.643 6.534 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -6.255 3.964 6.467 1.00 0.00 H new ATOM 0 HH TYR A 14 -5.473 1.176 7.298 1.00 0.00 H new ATOM 170 N PRO A 15 -2.647 6.020 0.474 1.00 0.00 N ATOM 171 CA PRO A 15 -3.044 6.917 -0.629 1.00 0.00 C ATOM 172 C PRO A 15 -2.949 6.204 -1.980 1.00 0.00 C ATOM 173 O PRO A 15 -3.924 6.066 -2.692 1.00 0.00 O ATOM 174 CB PRO A 15 -2.030 8.061 -0.543 1.00 0.00 C ATOM 175 CG PRO A 15 -0.798 7.496 0.203 1.00 0.00 C ATOM 176 CD PRO A 15 -1.289 6.274 1.000 1.00 0.00 C ATOM 0 HA PRO A 15 -4.077 7.256 -0.547 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -1.755 8.412 -1.538 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -2.450 8.913 -0.009 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.016 7.211 -0.501 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -0.370 8.246 0.868 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -0.637 5.413 0.851 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -1.308 6.478 2.071 1.00 0.00 H new ATOM 184 N HIS A 16 -1.781 5.757 -2.338 1.00 0.00 N ATOM 185 CA HIS A 16 -1.613 5.060 -3.641 1.00 0.00 C ATOM 186 C HIS A 16 -2.707 3.994 -3.796 1.00 0.00 C ATOM 187 O HIS A 16 -3.102 3.653 -4.893 1.00 0.00 O ATOM 188 CB HIS A 16 -0.211 4.428 -3.676 1.00 0.00 C ATOM 189 CG HIS A 16 -0.208 3.167 -4.498 1.00 0.00 C ATOM 190 ND1 HIS A 16 -0.117 3.181 -5.881 1.00 0.00 N ATOM 191 CD2 HIS A 16 -0.278 1.847 -4.138 1.00 0.00 C ATOM 192 CE1 HIS A 16 -0.133 1.903 -6.300 1.00 0.00 C ATOM 193 NE2 HIS A 16 -0.230 1.048 -5.276 1.00 0.00 N ATOM 0 H HIS A 16 -0.931 5.845 -1.782 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.708 5.761 -4.470 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.502 5.139 -4.092 1.00 0.00 H new ATOM 0 HB3 HIS A 16 0.117 4.205 -2.661 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -0.358 1.482 -3.125 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -0.075 1.604 -7.336 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -0.262 0.029 -5.320 1.00 0.00 H new ATOM 201 N CYS A 17 -3.201 3.465 -2.709 1.00 0.00 N ATOM 202 CA CYS A 17 -4.266 2.423 -2.808 1.00 0.00 C ATOM 203 C CYS A 17 -5.628 3.084 -3.035 1.00 0.00 C ATOM 204 O CYS A 17 -6.410 2.648 -3.855 1.00 0.00 O ATOM 205 CB CYS A 17 -4.313 1.603 -1.517 1.00 0.00 C ATOM 206 SG CYS A 17 -3.287 0.125 -1.710 1.00 0.00 S ATOM 0 H CYS A 17 -2.915 3.707 -1.760 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.037 1.768 -3.649 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.955 2.201 -0.679 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.341 1.319 -1.290 1.00 0.00 H new ATOM 211 N LYS A 18 -5.923 4.128 -2.310 1.00 0.00 N ATOM 212 CA LYS A 18 -7.239 4.807 -2.481 1.00 0.00 C ATOM 213 C LYS A 18 -7.494 5.071 -3.966 1.00 0.00 C ATOM 214 O LYS A 18 -8.607 4.969 -4.443 1.00 0.00 O ATOM 215 CB LYS A 18 -7.228 6.137 -1.721 1.00 0.00 C ATOM 216 CG LYS A 18 -8.623 6.417 -1.157 1.00 0.00 C ATOM 217 CD LYS A 18 -9.043 7.844 -1.518 1.00 0.00 C ATOM 218 CE LYS A 18 -8.080 8.840 -0.871 1.00 0.00 C ATOM 219 NZ LYS A 18 -8.858 9.897 -0.163 1.00 0.00 N ATOM 0 H LYS A 18 -5.310 4.540 -1.607 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.029 4.168 -2.088 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.498 6.099 -0.912 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.925 6.945 -2.386 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.340 5.702 -1.561 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -8.621 6.290 -0.074 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.042 7.972 -2.600 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.061 8.032 -1.176 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.424 8.325 -0.169 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.442 9.291 -1.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.203 10.574 0.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.466 10.396 -0.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.449 9.459 0.572 1.00 0.00 H new ATOM 233 N LYS A 19 -6.473 5.415 -4.700 1.00 0.00 N ATOM 234 CA LYS A 19 -6.659 5.694 -6.154 1.00 0.00 C ATOM 235 C LYS A 19 -6.704 4.380 -6.941 1.00 0.00 C ATOM 236 O LYS A 19 -7.594 4.154 -7.737 1.00 0.00 O ATOM 237 CB LYS A 19 -5.501 6.554 -6.666 1.00 0.00 C ATOM 238 CG LYS A 19 -6.044 7.890 -7.178 1.00 0.00 C ATOM 239 CD LYS A 19 -4.879 8.782 -7.612 1.00 0.00 C ATOM 240 CE LYS A 19 -4.518 9.738 -6.473 1.00 0.00 C ATOM 241 NZ LYS A 19 -4.494 11.137 -6.986 1.00 0.00 N ATOM 0 H LYS A 19 -5.517 5.515 -4.357 1.00 0.00 H new ATOM 0 HA LYS A 19 -7.600 6.227 -6.293 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -4.780 6.725 -5.867 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -4.973 6.034 -7.465 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.720 7.723 -8.017 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.622 8.383 -6.397 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.016 8.170 -7.875 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -5.152 9.347 -8.503 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.244 9.648 -5.665 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.545 9.475 -6.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -4.249 11.787 -6.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -3.785 11.217 -7.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -5.431 11.385 -7.362 1.00 0.00 H new ATOM 255 N GLU A 20 -5.746 3.517 -6.735 1.00 0.00 N ATOM 256 CA GLU A 20 -5.730 2.226 -7.482 1.00 0.00 C ATOM 257 C GLU A 20 -7.009 1.434 -7.196 1.00 0.00 C ATOM 258 O GLU A 20 -7.319 0.476 -7.877 1.00 0.00 O ATOM 259 CB GLU A 20 -4.515 1.402 -7.051 1.00 0.00 C ATOM 260 CG GLU A 20 -4.121 0.444 -8.176 1.00 0.00 C ATOM 261 CD GLU A 20 -3.285 -0.702 -7.603 1.00 0.00 C ATOM 262 OE1 GLU A 20 -3.867 -1.593 -7.009 1.00 0.00 O ATOM 263 OE2 GLU A 20 -2.076 -0.668 -7.769 1.00 0.00 O ATOM 0 H GLU A 20 -4.974 3.650 -6.082 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.673 2.436 -8.550 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -3.681 2.062 -6.813 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -4.746 0.841 -6.146 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.014 0.049 -8.661 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.553 0.976 -8.939 1.00 0.00 H new ATOM 270 N THR A 21 -7.753 1.820 -6.197 1.00 0.00 N ATOM 271 CA THR A 21 -9.007 1.081 -5.876 1.00 0.00 C ATOM 272 C THR A 21 -10.040 2.053 -5.305 1.00 0.00 C ATOM 273 O THR A 21 -11.026 2.371 -5.938 1.00 0.00 O ATOM 274 CB THR A 21 -8.707 -0.004 -4.841 1.00 0.00 C ATOM 275 OG1 THR A 21 -7.588 0.387 -4.058 1.00 0.00 O ATOM 276 CG2 THR A 21 -8.399 -1.322 -5.553 1.00 0.00 C ATOM 0 H THR A 21 -7.548 2.614 -5.590 1.00 0.00 H new ATOM 0 HA THR A 21 -9.400 0.622 -6.783 1.00 0.00 H new ATOM 0 HB THR A 21 -9.574 -0.138 -4.194 1.00 0.00 H new ATOM 0 HG1 THR A 21 -7.555 1.365 -4.001 1.00 0.00 H new ATOM 0 HG21 THR A 21 -8.185 -2.094 -4.813 1.00 0.00 H new ATOM 0 HG22 THR A 21 -9.259 -1.621 -6.152 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.533 -1.191 -6.202 1.00 0.00 H new ATOM 284 N GLY A 22 -9.819 2.524 -4.110 1.00 0.00 N ATOM 285 CA GLY A 22 -10.786 3.472 -3.491 1.00 0.00 C ATOM 286 C GLY A 22 -10.692 3.370 -1.967 1.00 0.00 C ATOM 287 O GLY A 22 -11.107 4.258 -1.248 1.00 0.00 O ATOM 0 H GLY A 22 -9.009 2.293 -3.534 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.570 4.491 -3.812 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.799 3.242 -3.820 1.00 0.00 H new ATOM 291 N TYR A 23 -10.148 2.295 -1.467 1.00 0.00 N ATOM 292 CA TYR A 23 -10.027 2.139 0.009 1.00 0.00 C ATOM 293 C TYR A 23 -8.635 2.601 0.456 1.00 0.00 C ATOM 294 O TYR A 23 -7.651 2.302 -0.190 1.00 0.00 O ATOM 295 CB TYR A 23 -10.216 0.666 0.384 1.00 0.00 C ATOM 296 CG TYR A 23 -11.371 0.087 -0.398 1.00 0.00 C ATOM 297 CD1 TYR A 23 -11.169 -0.372 -1.705 1.00 0.00 C ATOM 298 CD2 TYR A 23 -12.641 0.008 0.185 1.00 0.00 C ATOM 299 CE1 TYR A 23 -12.238 -0.911 -2.429 1.00 0.00 C ATOM 300 CE2 TYR A 23 -13.710 -0.531 -0.540 1.00 0.00 C ATOM 301 CZ TYR A 23 -13.509 -0.991 -1.848 1.00 0.00 C ATOM 302 OH TYR A 23 -14.563 -1.523 -2.562 1.00 0.00 O ATOM 0 H TYR A 23 -9.782 1.518 -2.017 1.00 0.00 H new ATOM 0 HA TYR A 23 -10.790 2.742 0.502 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -9.304 0.107 0.173 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -10.406 0.574 1.453 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -10.189 -0.310 -2.154 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -12.796 0.363 1.193 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -12.082 -1.266 -3.437 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -14.690 -0.592 -0.091 1.00 0.00 H new ATOM 0 HH TYR A 23 -15.373 -1.505 -2.011 1.00 0.00 H new ATOM 312 N PRO A 24 -8.592 3.316 1.554 1.00 0.00 N ATOM 313 CA PRO A 24 -7.331 3.831 2.113 1.00 0.00 C ATOM 314 C PRO A 24 -6.603 2.725 2.883 1.00 0.00 C ATOM 315 O PRO A 24 -5.390 2.680 2.924 1.00 0.00 O ATOM 316 CB PRO A 24 -7.788 4.941 3.063 1.00 0.00 C ATOM 317 CG PRO A 24 -9.258 4.624 3.428 1.00 0.00 C ATOM 318 CD PRO A 24 -9.791 3.679 2.335 1.00 0.00 C ATOM 0 HA PRO A 24 -6.636 4.186 1.352 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -7.163 4.970 3.956 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -7.708 5.918 2.586 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.320 4.155 4.410 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.851 5.537 3.473 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -10.267 2.798 2.767 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -10.538 4.171 1.712 1.00 0.00 H new ATOM 326 N ASN A 25 -7.335 1.831 3.490 1.00 0.00 N ATOM 327 CA ASN A 25 -6.685 0.730 4.254 1.00 0.00 C ATOM 328 C ASN A 25 -5.706 -0.013 3.342 1.00 0.00 C ATOM 329 O ASN A 25 -6.097 -0.654 2.387 1.00 0.00 O ATOM 330 CB ASN A 25 -7.754 -0.242 4.758 1.00 0.00 C ATOM 331 CG ASN A 25 -7.634 -0.394 6.276 1.00 0.00 C ATOM 332 OD1 ASN A 25 -6.596 -0.116 6.845 1.00 0.00 O ATOM 333 ND2 ASN A 25 -8.658 -0.825 6.961 1.00 0.00 N ATOM 0 H ASN A 25 -8.355 1.816 3.490 1.00 0.00 H new ATOM 0 HA ASN A 25 -6.145 1.146 5.104 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.746 0.125 4.496 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -7.635 -1.212 4.275 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -8.587 -0.928 7.973 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -9.529 -1.058 6.484 1.00 0.00 H new ATOM 340 N ALA A 26 -4.434 0.070 3.626 1.00 0.00 N ATOM 341 CA ALA A 26 -3.435 -0.630 2.773 1.00 0.00 C ATOM 342 C ALA A 26 -2.229 -1.038 3.624 1.00 0.00 C ATOM 343 O ALA A 26 -2.064 -0.588 4.740 1.00 0.00 O ATOM 344 CB ALA A 26 -2.975 0.306 1.654 1.00 0.00 C ATOM 0 H ALA A 26 -4.045 0.592 4.411 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.890 -1.520 2.339 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.243 -0.206 1.029 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.832 0.595 1.046 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.521 1.197 2.088 1.00 0.00 H new ATOM 350 N LYS A 27 -1.386 -1.887 3.103 1.00 0.00 N ATOM 351 CA LYS A 27 -0.191 -2.325 3.879 1.00 0.00 C ATOM 352 C LYS A 27 1.065 -2.158 3.021 1.00 0.00 C ATOM 353 O LYS A 27 1.025 -2.277 1.813 1.00 0.00 O ATOM 354 CB LYS A 27 -0.347 -3.798 4.266 1.00 0.00 C ATOM 355 CG LYS A 27 -0.643 -4.627 3.015 1.00 0.00 C ATOM 356 CD LYS A 27 -1.871 -5.503 3.262 1.00 0.00 C ATOM 357 CE LYS A 27 -1.612 -6.418 4.461 1.00 0.00 C ATOM 358 NZ LYS A 27 -2.260 -7.740 4.225 1.00 0.00 N ATOM 0 H LYS A 27 -1.473 -2.297 2.173 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.101 -1.717 4.779 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.563 -4.157 4.746 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -1.154 -3.911 4.989 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.818 -3.970 2.163 1.00 0.00 H new ATOM 0 HG3 LYS A 27 0.217 -5.249 2.766 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.745 -4.879 3.449 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.090 -6.099 2.376 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -0.540 -6.547 4.609 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -2.006 -5.965 5.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -2.085 -8.363 5.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -3.284 -7.608 4.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.863 -8.173 3.366 1.00 0.00 H new ATOM 372 N CYS A 28 2.183 -1.883 3.636 1.00 0.00 N ATOM 373 CA CYS A 28 3.440 -1.709 2.855 1.00 0.00 C ATOM 374 C CYS A 28 4.389 -2.876 3.144 1.00 0.00 C ATOM 375 O CYS A 28 4.807 -3.085 4.266 1.00 0.00 O ATOM 376 CB CYS A 28 4.108 -0.391 3.256 1.00 0.00 C ATOM 377 SG CYS A 28 5.586 -0.128 2.243 1.00 0.00 S ATOM 0 H CYS A 28 2.280 -1.771 4.645 1.00 0.00 H new ATOM 0 HA CYS A 28 3.208 -1.690 1.790 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.411 0.437 3.123 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.378 -0.414 4.312 1.00 0.00 H new ATOM 382 N MET A 29 4.729 -3.637 2.139 1.00 0.00 N ATOM 383 CA MET A 29 5.650 -4.791 2.351 1.00 0.00 C ATOM 384 C MET A 29 7.062 -4.399 1.906 1.00 0.00 C ATOM 385 O MET A 29 7.357 -3.236 1.715 1.00 0.00 O ATOM 386 CB MET A 29 5.161 -5.984 1.525 1.00 0.00 C ATOM 387 CG MET A 29 3.975 -6.643 2.232 1.00 0.00 C ATOM 388 SD MET A 29 3.637 -8.251 1.472 1.00 0.00 S ATOM 389 CE MET A 29 5.196 -9.049 1.927 1.00 0.00 C ATOM 0 H MET A 29 4.408 -3.509 1.179 1.00 0.00 H new ATOM 0 HA MET A 29 5.666 -5.063 3.406 1.00 0.00 H new ATOM 0 HB2 MET A 29 4.866 -5.654 0.529 1.00 0.00 H new ATOM 0 HB3 MET A 29 5.968 -6.706 1.396 1.00 0.00 H new ATOM 0 HG2 MET A 29 4.194 -6.769 3.292 1.00 0.00 H new ATOM 0 HG3 MET A 29 3.095 -6.004 2.162 1.00 0.00 H new ATOM 0 HE1 MET A 29 5.000 -10.069 2.258 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.860 -9.070 1.063 1.00 0.00 H new ATOM 0 HE3 MET A 29 5.669 -8.490 2.734 1.00 0.00 H new ATOM 399 N ASN A 30 7.938 -5.357 1.742 1.00 0.00 N ATOM 400 CA ASN A 30 9.329 -5.035 1.309 1.00 0.00 C ATOM 401 C ASN A 30 9.288 -4.130 0.075 1.00 0.00 C ATOM 402 O ASN A 30 9.291 -4.594 -1.048 1.00 0.00 O ATOM 403 CB ASN A 30 10.063 -6.334 0.961 1.00 0.00 C ATOM 404 CG ASN A 30 11.470 -6.303 1.557 1.00 0.00 C ATOM 405 OD1 ASN A 30 12.445 -6.204 0.839 1.00 0.00 O ATOM 406 ND2 ASN A 30 11.619 -6.383 2.851 1.00 0.00 N ATOM 0 H ASN A 30 7.749 -6.348 1.890 1.00 0.00 H new ATOM 0 HA ASN A 30 9.851 -4.521 2.117 1.00 0.00 H new ATOM 0 HB2 ASN A 30 9.512 -7.190 1.349 1.00 0.00 H new ATOM 0 HB3 ASN A 30 10.118 -6.454 -0.121 1.00 0.00 H new ATOM 0 HD21 ASN A 30 12.554 -6.362 3.259 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.801 -6.466 3.454 1.00 0.00 H new ATOM 413 N ARG A 31 9.248 -2.840 0.273 1.00 0.00 N ATOM 414 CA ARG A 31 9.202 -1.908 -0.887 1.00 0.00 C ATOM 415 C ARG A 31 8.030 -2.284 -1.798 1.00 0.00 C ATOM 416 O ARG A 31 8.171 -2.378 -3.001 1.00 0.00 O ATOM 417 CB ARG A 31 10.515 -1.996 -1.669 1.00 0.00 C ATOM 418 CG ARG A 31 11.554 -1.078 -1.023 1.00 0.00 C ATOM 419 CD ARG A 31 12.886 -1.208 -1.765 1.00 0.00 C ATOM 420 NE ARG A 31 13.955 -1.604 -0.805 1.00 0.00 N ATOM 421 CZ ARG A 31 14.662 -0.690 -0.199 1.00 0.00 C ATOM 422 NH1 ARG A 31 14.073 0.345 0.335 1.00 0.00 N ATOM 423 NH2 ARG A 31 15.960 -0.810 -0.128 1.00 0.00 N ATOM 0 H ARG A 31 9.245 -2.392 1.189 1.00 0.00 H new ATOM 0 HA ARG A 31 9.067 -0.888 -0.528 1.00 0.00 H new ATOM 0 HB2 ARG A 31 10.877 -3.024 -1.678 1.00 0.00 H new ATOM 0 HB3 ARG A 31 10.353 -1.706 -2.707 1.00 0.00 H new ATOM 0 HG2 ARG A 31 11.209 -0.044 -1.052 1.00 0.00 H new ATOM 0 HG3 ARG A 31 11.684 -1.341 0.027 1.00 0.00 H new ATOM 0 HD2 ARG A 31 12.801 -1.951 -2.558 1.00 0.00 H new ATOM 0 HD3 ARG A 31 13.143 -0.262 -2.241 1.00 0.00 H new ATOM 0 HE ARG A 31 14.134 -2.591 -0.621 1.00 0.00 H new ATOM 0 HH11 ARG A 31 13.059 0.440 0.279 1.00 0.00 H new ATOM 0 HH12 ARG A 31 14.627 1.059 0.809 1.00 0.00 H new ATOM 0 HH21 ARG A 31 16.421 -1.618 -0.546 1.00 0.00 H new ATOM 0 HH22 ARG A 31 16.513 -0.096 0.346 1.00 0.00 H new ATOM 437 N LYS A 32 6.873 -2.495 -1.231 1.00 0.00 N ATOM 438 CA LYS A 32 5.687 -2.860 -2.057 1.00 0.00 C ATOM 439 C LYS A 32 4.426 -2.279 -1.412 1.00 0.00 C ATOM 440 O LYS A 32 4.444 -1.849 -0.275 1.00 0.00 O ATOM 441 CB LYS A 32 5.567 -4.384 -2.138 1.00 0.00 C ATOM 442 CG LYS A 32 6.815 -4.956 -2.813 1.00 0.00 C ATOM 443 CD LYS A 32 6.458 -6.251 -3.546 1.00 0.00 C ATOM 444 CE LYS A 32 7.662 -7.197 -3.518 1.00 0.00 C ATOM 445 NZ LYS A 32 7.368 -8.401 -4.344 1.00 0.00 N ATOM 0 H LYS A 32 6.698 -2.430 -0.228 1.00 0.00 H new ATOM 0 HA LYS A 32 5.803 -2.455 -3.062 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.455 -4.805 -1.139 1.00 0.00 H new ATOM 0 HB3 LYS A 32 4.676 -4.660 -2.702 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.225 -4.230 -3.516 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.587 -5.149 -2.068 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.598 -6.725 -3.073 1.00 0.00 H new ATOM 0 HD3 LYS A 32 6.176 -6.033 -4.576 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.547 -6.688 -3.900 1.00 0.00 H new ATOM 0 HE3 LYS A 32 7.882 -7.492 -2.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 8.186 -9.043 -4.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 6.534 -8.890 -3.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 7.178 -8.111 -5.325 1.00 0.00 H new ATOM 459 N CYS A 33 3.334 -2.257 -2.125 1.00 0.00 N ATOM 460 CA CYS A 33 2.080 -1.697 -1.545 1.00 0.00 C ATOM 461 C CYS A 33 0.899 -2.604 -1.895 1.00 0.00 C ATOM 462 O CYS A 33 0.790 -3.099 -3.000 1.00 0.00 O ATOM 463 CB CYS A 33 1.830 -0.299 -2.115 1.00 0.00 C ATOM 464 SG CYS A 33 2.684 0.934 -1.101 1.00 0.00 S ATOM 0 H CYS A 33 3.255 -2.602 -3.082 1.00 0.00 H new ATOM 0 HA CYS A 33 2.183 -1.637 -0.462 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.185 -0.246 -3.144 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.760 -0.090 -2.135 1.00 0.00 H new ATOM 469 N LYS A 34 0.012 -2.822 -0.964 1.00 0.00 N ATOM 470 CA LYS A 34 -1.165 -3.693 -1.242 1.00 0.00 C ATOM 471 C LYS A 34 -2.432 -3.006 -0.729 1.00 0.00 C ATOM 472 O LYS A 34 -2.411 -2.304 0.262 1.00 0.00 O ATOM 473 CB LYS A 34 -0.988 -5.036 -0.531 1.00 0.00 C ATOM 474 CG LYS A 34 -2.162 -5.954 -0.875 1.00 0.00 C ATOM 475 CD LYS A 34 -1.650 -7.173 -1.644 1.00 0.00 C ATOM 476 CE LYS A 34 -1.442 -6.800 -3.112 1.00 0.00 C ATOM 477 NZ LYS A 34 -1.888 -7.926 -3.980 1.00 0.00 N ATOM 0 H LYS A 34 0.051 -2.434 -0.021 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.249 -3.862 -2.315 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -0.049 -5.499 -0.835 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -0.935 -4.885 0.547 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -2.668 -6.272 0.037 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -2.895 -5.415 -1.474 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -0.713 -7.522 -1.210 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -2.364 -7.993 -1.564 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -2.004 -5.897 -3.352 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -0.391 -6.579 -3.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -1.746 -7.672 -4.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -1.333 -8.777 -3.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -2.896 -8.116 -3.811 1.00 0.00 H new ATOM 491 N CYS A 35 -3.536 -3.202 -1.395 1.00 0.00 N ATOM 492 CA CYS A 35 -4.802 -2.558 -0.945 1.00 0.00 C ATOM 493 C CYS A 35 -5.726 -3.618 -0.341 1.00 0.00 C ATOM 494 O CYS A 35 -5.683 -4.775 -0.711 1.00 0.00 O ATOM 495 CB CYS A 35 -5.489 -1.898 -2.141 1.00 0.00 C ATOM 496 SG CYS A 35 -4.264 -0.971 -3.097 1.00 0.00 S ATOM 0 H CYS A 35 -3.616 -3.780 -2.231 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.580 -1.801 -0.192 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -5.960 -2.655 -2.768 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.280 -1.231 -1.798 1.00 0.00 H new ATOM 501 N PHE A 36 -6.557 -3.235 0.589 1.00 0.00 N ATOM 502 CA PHE A 36 -7.478 -4.223 1.217 1.00 0.00 C ATOM 503 C PHE A 36 -8.664 -4.486 0.287 1.00 0.00 C ATOM 504 O PHE A 36 -8.953 -5.614 -0.060 1.00 0.00 O ATOM 505 CB PHE A 36 -7.985 -3.671 2.551 1.00 0.00 C ATOM 506 CG PHE A 36 -7.149 -4.232 3.676 1.00 0.00 C ATOM 507 CD1 PHE A 36 -7.341 -5.552 4.100 1.00 0.00 C ATOM 508 CD2 PHE A 36 -6.180 -3.432 4.295 1.00 0.00 C ATOM 509 CE1 PHE A 36 -6.565 -6.073 5.143 1.00 0.00 C ATOM 510 CE2 PHE A 36 -5.404 -3.953 5.338 1.00 0.00 C ATOM 511 CZ PHE A 36 -5.596 -5.273 5.761 1.00 0.00 C ATOM 0 H PHE A 36 -6.638 -2.281 0.941 1.00 0.00 H new ATOM 0 HA PHE A 36 -6.943 -5.157 1.390 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -7.931 -2.582 2.551 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -9.032 -3.938 2.693 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -8.088 -6.169 3.623 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -6.031 -2.413 3.968 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -6.714 -7.091 5.471 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -4.657 -3.336 5.816 1.00 0.00 H new ATOM 0 HZ PHE A 36 -4.997 -5.675 6.564 1.00 0.00 H new