USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=6 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 Set 1.1: A 8 THR OG1 : rot -17:sc= 0.163 USER MOD Set 1.2: A 9 ASN : amide:sc= -2.02! C(o=-1.9!,f=-6.5!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -0.0389 X(o=-0.039,f=-0.096) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -2.46 K(o=-2.5,f=-1.2) 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 -65:sc= 1.08 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.152 K(o=-0.15,f=-0.77) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 141:sc= -0.383 (180deg=-1.6!) USER MOD Single : A 30 ASN : amide:sc= -3.89 K(o=-3.9,f=-14!) 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 4.483 -0.269 -7.389 1.00 0.00 N ATOM 18 CA ILE A 5 4.993 1.050 -6.916 1.00 0.00 C ATOM 19 C ILE A 5 5.934 0.839 -5.729 1.00 0.00 C ATOM 20 O ILE A 5 6.015 -0.238 -5.171 1.00 0.00 O ATOM 21 CB ILE A 5 3.817 1.930 -6.482 1.00 0.00 C ATOM 22 CG1 ILE A 5 2.703 1.851 -7.530 1.00 0.00 C ATOM 23 CG2 ILE A 5 4.282 3.381 -6.348 1.00 0.00 C ATOM 24 CD1 ILE A 5 1.543 2.758 -7.112 1.00 0.00 C ATOM 0 HA ILE A 5 5.533 1.539 -7.727 1.00 0.00 H new ATOM 0 HB ILE A 5 3.441 1.578 -5.521 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.084 2.156 -8.505 1.00 0.00 H new ATOM 0 HG13 ILE A 5 2.356 0.823 -7.631 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.443 4.005 -6.039 1.00 0.00 H new ATOM 0 HG22 ILE A 5 5.074 3.442 -5.601 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.661 3.732 -7.308 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.750 2.702 -7.858 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.156 2.433 -6.146 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.895 3.787 -7.034 1.00 0.00 H new ATOM 36 N SER A 6 6.641 1.860 -5.335 1.00 0.00 N ATOM 37 CA SER A 6 7.571 1.722 -4.181 1.00 0.00 C ATOM 38 C SER A 6 7.043 2.553 -3.013 1.00 0.00 C ATOM 39 O SER A 6 6.398 3.565 -3.203 1.00 0.00 O ATOM 40 CB SER A 6 8.960 2.222 -4.580 1.00 0.00 C ATOM 41 OG SER A 6 9.196 1.910 -5.946 1.00 0.00 O ATOM 0 H SER A 6 6.615 2.786 -5.763 1.00 0.00 H new ATOM 0 HA SER A 6 7.639 0.675 -3.886 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.031 3.298 -4.423 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.721 1.758 -3.952 1.00 0.00 H new ATOM 0 HG SER A 6 10.085 2.231 -6.206 1.00 0.00 H new ATOM 47 N CYS A 7 7.302 2.136 -1.806 1.00 0.00 N ATOM 48 CA CYS A 7 6.800 2.909 -0.637 1.00 0.00 C ATOM 49 C CYS A 7 7.752 2.742 0.548 1.00 0.00 C ATOM 50 O CYS A 7 7.804 1.704 1.175 1.00 0.00 O ATOM 51 CB CYS A 7 5.412 2.398 -0.249 1.00 0.00 C ATOM 52 SG CYS A 7 5.503 0.634 0.142 1.00 0.00 S ATOM 0 H CYS A 7 7.837 1.298 -1.579 1.00 0.00 H new ATOM 0 HA CYS A 7 6.743 3.964 -0.904 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.036 2.953 0.611 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.710 2.564 -1.067 1.00 0.00 H new ATOM 57 N THR A 8 8.494 3.764 0.872 1.00 0.00 N ATOM 58 CA THR A 8 9.423 3.666 2.030 1.00 0.00 C ATOM 59 C THR A 8 8.611 3.770 3.324 1.00 0.00 C ATOM 60 O THR A 8 9.141 3.681 4.414 1.00 0.00 O ATOM 61 CB THR A 8 10.441 4.809 1.969 1.00 0.00 C ATOM 62 OG1 THR A 8 9.787 6.038 2.254 1.00 0.00 O ATOM 63 CG2 THR A 8 11.060 4.870 0.571 1.00 0.00 C ATOM 0 H THR A 8 8.497 4.661 0.386 1.00 0.00 H new ATOM 0 HA THR A 8 9.953 2.714 2.001 1.00 0.00 H new ATOM 0 HB THR A 8 11.227 4.636 2.704 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.819 5.924 2.156 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.784 5.684 0.529 1.00 0.00 H new ATOM 0 HG22 THR A 8 11.561 3.927 0.353 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.276 5.043 -0.167 1.00 0.00 H new ATOM 71 N ASN A 9 7.323 3.960 3.207 1.00 0.00 N ATOM 72 CA ASN A 9 6.462 4.073 4.417 1.00 0.00 C ATOM 73 C ASN A 9 5.018 3.746 4.018 1.00 0.00 C ATOM 74 O ASN A 9 4.749 3.468 2.867 1.00 0.00 O ATOM 75 CB ASN A 9 6.527 5.503 4.976 1.00 0.00 C ATOM 76 CG ASN A 9 7.737 6.245 4.399 1.00 0.00 C ATOM 77 OD1 ASN A 9 7.740 6.617 3.242 1.00 0.00 O ATOM 78 ND2 ASN A 9 8.770 6.478 5.160 1.00 0.00 N ATOM 0 H ASN A 9 6.829 4.042 2.318 1.00 0.00 H new ATOM 0 HA ASN A 9 6.809 3.380 5.183 1.00 0.00 H new ATOM 0 HB2 ASN A 9 5.611 6.039 4.729 1.00 0.00 H new ATOM 0 HB3 ASN A 9 6.595 5.473 6.063 1.00 0.00 H new ATOM 0 HD21 ASN A 9 9.579 6.972 4.784 1.00 0.00 H new ATOM 0 HD22 ASN A 9 8.769 6.166 6.131 1.00 0.00 H new ATOM 85 N PRO A 10 4.131 3.790 4.978 1.00 0.00 N ATOM 86 CA PRO A 10 2.705 3.501 4.744 1.00 0.00 C ATOM 87 C PRO A 10 2.018 4.694 4.074 1.00 0.00 C ATOM 88 O PRO A 10 1.062 4.541 3.343 1.00 0.00 O ATOM 89 CB PRO A 10 2.149 3.268 6.150 1.00 0.00 C ATOM 90 CG PRO A 10 3.122 3.967 7.128 1.00 0.00 C ATOM 91 CD PRO A 10 4.459 4.130 6.379 1.00 0.00 C ATOM 0 HA PRO A 10 2.544 2.650 4.082 1.00 0.00 H new ATOM 0 HB2 PRO A 10 1.144 3.679 6.243 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.079 2.202 6.368 1.00 0.00 H new ATOM 0 HG2 PRO A 10 2.731 4.936 7.437 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.255 3.374 8.033 1.00 0.00 H new ATOM 0 HD2 PRO A 10 4.842 5.147 6.463 1.00 0.00 H new ATOM 0 HD3 PRO A 10 5.225 3.467 6.781 1.00 0.00 H new ATOM 99 N LYS A 11 2.498 5.879 4.319 1.00 0.00 N ATOM 100 CA LYS A 11 1.874 7.084 3.700 1.00 0.00 C ATOM 101 C LYS A 11 1.719 6.875 2.189 1.00 0.00 C ATOM 102 O LYS A 11 0.908 7.513 1.548 1.00 0.00 O ATOM 103 CB LYS A 11 2.766 8.303 3.947 1.00 0.00 C ATOM 104 CG LYS A 11 2.578 8.798 5.382 1.00 0.00 C ATOM 105 CD LYS A 11 3.351 10.105 5.572 1.00 0.00 C ATOM 106 CE LYS A 11 2.869 10.806 6.843 1.00 0.00 C ATOM 107 NZ LYS A 11 3.584 12.105 6.994 1.00 0.00 N ATOM 0 H LYS A 11 3.298 6.068 4.923 1.00 0.00 H new ATOM 0 HA LYS A 11 0.893 7.245 4.146 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.810 8.042 3.776 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.517 9.097 3.243 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.519 8.955 5.589 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.933 8.047 6.087 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.420 9.901 5.640 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.205 10.754 4.709 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.793 10.974 6.793 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.053 10.174 7.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.257 12.583 7.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.607 11.932 7.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.387 12.708 6.170 1.00 0.00 H new ATOM 121 N GLN A 12 2.495 5.998 1.612 1.00 0.00 N ATOM 122 CA GLN A 12 2.391 5.766 0.141 1.00 0.00 C ATOM 123 C GLN A 12 1.330 4.700 -0.148 1.00 0.00 C ATOM 124 O GLN A 12 0.539 4.830 -1.065 1.00 0.00 O ATOM 125 CB GLN A 12 3.746 5.299 -0.393 1.00 0.00 C ATOM 126 CG GLN A 12 4.731 6.470 -0.375 1.00 0.00 C ATOM 127 CD GLN A 12 5.449 6.555 -1.723 1.00 0.00 C ATOM 128 OE1 GLN A 12 4.818 6.684 -2.753 1.00 0.00 O ATOM 129 NE2 GLN A 12 6.752 6.489 -1.759 1.00 0.00 N ATOM 0 H GLN A 12 3.195 5.433 2.093 1.00 0.00 H new ATOM 0 HA GLN A 12 2.102 6.695 -0.351 1.00 0.00 H new ATOM 0 HB2 GLN A 12 4.127 4.480 0.217 1.00 0.00 H new ATOM 0 HB3 GLN A 12 3.637 4.917 -1.408 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.201 7.401 -0.174 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.456 6.336 0.427 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.281 6.381 -0.894 1.00 0.00 H new ATOM 0 HE22 GLN A 12 7.241 6.546 -2.652 1.00 0.00 H new ATOM 138 N CYS A 13 1.302 3.648 0.623 1.00 0.00 N ATOM 139 CA CYS A 13 0.287 2.583 0.385 1.00 0.00 C ATOM 140 C CYS A 13 -1.061 3.026 0.954 1.00 0.00 C ATOM 141 O CYS A 13 -2.067 2.365 0.780 1.00 0.00 O ATOM 142 CB CYS A 13 0.730 1.292 1.077 1.00 0.00 C ATOM 143 SG CYS A 13 1.986 0.466 0.069 1.00 0.00 S ATOM 0 H CYS A 13 1.935 3.480 1.405 1.00 0.00 H new ATOM 0 HA CYS A 13 0.190 2.408 -0.687 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.131 1.516 2.065 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.126 0.633 1.223 1.00 0.00 H new ATOM 148 N TYR A 14 -1.093 4.141 1.634 1.00 0.00 N ATOM 149 CA TYR A 14 -2.365 4.623 2.215 1.00 0.00 C ATOM 150 C TYR A 14 -3.268 5.154 1.094 1.00 0.00 C ATOM 151 O TYR A 14 -4.391 4.711 0.950 1.00 0.00 O ATOM 152 CB TYR A 14 -2.059 5.724 3.230 1.00 0.00 C ATOM 153 CG TYR A 14 -2.052 5.139 4.622 1.00 0.00 C ATOM 154 CD1 TYR A 14 -3.086 4.290 5.035 1.00 0.00 C ATOM 155 CD2 TYR A 14 -1.002 5.441 5.496 1.00 0.00 C ATOM 156 CE1 TYR A 14 -3.068 3.743 6.324 1.00 0.00 C ATOM 157 CE2 TYR A 14 -0.986 4.896 6.785 1.00 0.00 C ATOM 158 CZ TYR A 14 -2.018 4.046 7.199 1.00 0.00 C ATOM 159 OH TYR A 14 -1.999 3.506 8.469 1.00 0.00 O ATOM 0 H TYR A 14 -0.284 4.737 1.809 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.884 3.808 2.720 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.093 6.178 3.010 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -2.806 6.515 3.160 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -3.897 4.057 4.360 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.204 6.095 5.176 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -3.864 3.087 6.643 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -0.177 5.131 7.461 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.201 3.817 8.945 1.00 0.00 H new ATOM 169 N PRO A 15 -2.747 6.073 0.319 1.00 0.00 N ATOM 170 CA PRO A 15 -3.484 6.660 -0.814 1.00 0.00 C ATOM 171 C PRO A 15 -3.566 5.689 -1.997 1.00 0.00 C ATOM 172 O PRO A 15 -4.603 5.539 -2.614 1.00 0.00 O ATOM 173 CB PRO A 15 -2.673 7.910 -1.167 1.00 0.00 C ATOM 174 CG PRO A 15 -1.259 7.722 -0.568 1.00 0.00 C ATOM 175 CD PRO A 15 -1.378 6.612 0.494 1.00 0.00 C ATOM 0 HA PRO A 15 -4.520 6.889 -0.566 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.619 8.041 -2.248 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -3.147 8.804 -0.761 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.544 7.443 -1.342 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -0.900 8.649 -0.121 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -0.625 5.838 0.345 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -1.233 7.008 1.499 1.00 0.00 H new ATOM 183 N HIS A 16 -2.492 5.031 -2.321 1.00 0.00 N ATOM 184 CA HIS A 16 -2.524 4.075 -3.463 1.00 0.00 C ATOM 185 C HIS A 16 -3.579 3.000 -3.193 1.00 0.00 C ATOM 186 O HIS A 16 -4.342 2.635 -4.064 1.00 0.00 O ATOM 187 CB HIS A 16 -1.153 3.416 -3.618 1.00 0.00 C ATOM 188 CG HIS A 16 -1.187 2.459 -4.778 1.00 0.00 C ATOM 189 ND1 HIS A 16 -1.862 2.746 -5.954 1.00 0.00 N ATOM 190 CD2 HIS A 16 -0.635 1.215 -4.957 1.00 0.00 C ATOM 191 CE1 HIS A 16 -1.699 1.697 -6.781 1.00 0.00 C ATOM 192 NE2 HIS A 16 -0.959 0.735 -6.222 1.00 0.00 N ATOM 0 H HIS A 16 -1.593 5.112 -1.846 1.00 0.00 H new ATOM 0 HA HIS A 16 -2.773 4.610 -4.379 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -0.389 4.176 -3.781 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.886 2.887 -2.703 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -0.039 0.688 -4.226 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -2.116 1.640 -7.776 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -0.690 -0.158 -6.634 1.00 0.00 H new ATOM 200 N CYS A 17 -3.630 2.492 -1.990 1.00 0.00 N ATOM 201 CA CYS A 17 -4.639 1.444 -1.669 1.00 0.00 C ATOM 202 C CYS A 17 -5.998 2.104 -1.436 1.00 0.00 C ATOM 203 O CYS A 17 -7.031 1.473 -1.529 1.00 0.00 O ATOM 204 CB CYS A 17 -4.216 0.694 -0.404 1.00 0.00 C ATOM 205 SG CYS A 17 -2.789 -0.360 -0.770 1.00 0.00 S ATOM 0 H CYS A 17 -3.018 2.757 -1.219 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.709 0.742 -2.500 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.964 1.403 0.384 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.043 0.088 -0.035 1.00 0.00 H new ATOM 210 N LYS A 18 -6.007 3.373 -1.128 1.00 0.00 N ATOM 211 CA LYS A 18 -7.297 4.074 -0.887 1.00 0.00 C ATOM 212 C LYS A 18 -8.161 4.010 -2.148 1.00 0.00 C ATOM 213 O LYS A 18 -9.371 4.104 -2.090 1.00 0.00 O ATOM 214 CB LYS A 18 -7.022 5.535 -0.530 1.00 0.00 C ATOM 215 CG LYS A 18 -8.349 6.279 -0.363 1.00 0.00 C ATOM 216 CD LYS A 18 -8.080 7.778 -0.215 1.00 0.00 C ATOM 217 CE LYS A 18 -8.613 8.259 1.135 1.00 0.00 C ATOM 218 NZ LYS A 18 -9.663 9.292 0.914 1.00 0.00 N ATOM 0 H LYS A 18 -5.174 3.954 -1.033 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.824 3.590 -0.064 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.442 5.592 0.391 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.425 6.005 -1.312 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -8.991 6.098 -1.225 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -8.879 5.906 0.513 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -7.011 7.976 -0.287 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -8.561 8.327 -1.025 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.025 7.420 1.695 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.801 8.673 1.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -10.026 9.620 1.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.255 10.096 0.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.442 8.882 0.360 1.00 0.00 H new ATOM 232 N LYS A 19 -7.549 3.851 -3.289 1.00 0.00 N ATOM 233 CA LYS A 19 -8.336 3.781 -4.552 1.00 0.00 C ATOM 234 C LYS A 19 -8.270 2.359 -5.114 1.00 0.00 C ATOM 235 O LYS A 19 -9.179 1.900 -5.776 1.00 0.00 O ATOM 236 CB LYS A 19 -7.754 4.762 -5.573 1.00 0.00 C ATOM 237 CG LYS A 19 -6.256 4.505 -5.735 1.00 0.00 C ATOM 238 CD LYS A 19 -5.476 5.769 -5.370 1.00 0.00 C ATOM 239 CE LYS A 19 -5.160 6.560 -6.641 1.00 0.00 C ATOM 240 NZ LYS A 19 -3.683 6.641 -6.820 1.00 0.00 N ATOM 0 H LYS A 19 -6.539 3.767 -3.401 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.374 4.044 -4.349 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -8.259 4.646 -6.532 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.924 5.787 -5.245 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -5.947 3.678 -5.096 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.036 4.213 -6.762 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -6.058 6.383 -4.683 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.553 5.503 -4.856 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.616 6.078 -7.505 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -5.585 7.562 -6.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.467 7.179 -7.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -3.260 7.119 -5.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.290 5.682 -6.902 1.00 0.00 H new ATOM 254 N GLU A 20 -7.199 1.659 -4.858 1.00 0.00 N ATOM 255 CA GLU A 20 -7.074 0.271 -5.378 1.00 0.00 C ATOM 256 C GLU A 20 -8.148 -0.616 -4.740 1.00 0.00 C ATOM 257 O GLU A 20 -8.737 -1.456 -5.390 1.00 0.00 O ATOM 258 CB GLU A 20 -5.688 -0.280 -5.038 1.00 0.00 C ATOM 259 CG GLU A 20 -4.645 0.356 -5.961 1.00 0.00 C ATOM 260 CD GLU A 20 -4.397 -0.559 -7.162 1.00 0.00 C ATOM 261 OE1 GLU A 20 -5.291 -1.317 -7.498 1.00 0.00 O ATOM 262 OE2 GLU A 20 -3.317 -0.486 -7.724 1.00 0.00 O ATOM 0 H GLU A 20 -6.405 1.990 -4.310 1.00 0.00 H new ATOM 0 HA GLU A 20 -7.206 0.278 -6.460 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -5.446 -0.067 -3.997 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -5.678 -1.364 -5.152 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.992 1.332 -6.300 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.715 0.519 -5.417 1.00 0.00 H new ATOM 269 N THR A 21 -8.408 -0.436 -3.474 1.00 0.00 N ATOM 270 CA THR A 21 -9.444 -1.268 -2.801 1.00 0.00 C ATOM 271 C THR A 21 -10.325 -0.375 -1.925 1.00 0.00 C ATOM 272 O THR A 21 -10.890 -0.814 -0.944 1.00 0.00 O ATOM 273 CB THR A 21 -8.768 -2.332 -1.932 1.00 0.00 C ATOM 274 OG1 THR A 21 -9.738 -2.935 -1.086 1.00 0.00 O ATOM 275 CG2 THR A 21 -7.677 -1.686 -1.077 1.00 0.00 C ATOM 0 H THR A 21 -7.948 0.251 -2.877 1.00 0.00 H new ATOM 0 HA THR A 21 -10.059 -1.758 -3.555 1.00 0.00 H new ATOM 0 HB THR A 21 -8.319 -3.090 -2.574 1.00 0.00 H new ATOM 0 HG1 THR A 21 -10.084 -2.267 -0.457 1.00 0.00 H new ATOM 0 HG21 THR A 21 -7.199 -2.447 -0.461 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.932 -1.224 -1.725 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.121 -0.925 -0.435 1.00 0.00 H new ATOM 283 N GLY A 22 -10.450 0.876 -2.275 1.00 0.00 N ATOM 284 CA GLY A 22 -11.296 1.795 -1.466 1.00 0.00 C ATOM 285 C GLY A 22 -10.582 2.128 -0.154 1.00 0.00 C ATOM 286 O GLY A 22 -9.946 3.155 -0.027 1.00 0.00 O ATOM 0 H GLY A 22 -10.002 1.301 -3.087 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.496 2.709 -2.025 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.260 1.331 -1.259 1.00 0.00 H new ATOM 290 N TYR A 23 -10.686 1.271 0.825 1.00 0.00 N ATOM 291 CA TYR A 23 -10.013 1.545 2.124 1.00 0.00 C ATOM 292 C TYR A 23 -8.525 1.823 1.882 1.00 0.00 C ATOM 293 O TYR A 23 -7.897 1.151 1.088 1.00 0.00 O ATOM 294 CB TYR A 23 -10.155 0.327 3.039 1.00 0.00 C ATOM 295 CG TYR A 23 -11.376 0.492 3.910 1.00 0.00 C ATOM 296 CD1 TYR A 23 -12.646 0.205 3.395 1.00 0.00 C ATOM 297 CD2 TYR A 23 -11.239 0.935 5.230 1.00 0.00 C ATOM 298 CE1 TYR A 23 -13.779 0.360 4.204 1.00 0.00 C ATOM 299 CE2 TYR A 23 -12.370 1.090 6.037 1.00 0.00 C ATOM 300 CZ TYR A 23 -13.641 0.803 5.525 1.00 0.00 C ATOM 301 OH TYR A 23 -14.757 0.957 6.320 1.00 0.00 O ATOM 0 H TYR A 23 -11.207 0.395 0.781 1.00 0.00 H new ATOM 0 HA TYR A 23 -10.476 2.413 2.594 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -10.241 -0.581 2.443 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -9.265 0.219 3.659 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -12.752 -0.135 2.376 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -10.259 1.157 5.626 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -14.759 0.138 3.809 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -12.263 1.431 7.056 1.00 0.00 H new ATOM 0 HH TYR A 23 -14.485 1.270 7.208 1.00 0.00 H new ATOM 311 N PRO A 24 -8.004 2.803 2.576 1.00 0.00 N ATOM 312 CA PRO A 24 -6.589 3.189 2.460 1.00 0.00 C ATOM 313 C PRO A 24 -5.715 2.224 3.264 1.00 0.00 C ATOM 314 O PRO A 24 -4.526 2.109 3.036 1.00 0.00 O ATOM 315 CB PRO A 24 -6.548 4.594 3.065 1.00 0.00 C ATOM 316 CG PRO A 24 -7.780 4.703 3.994 1.00 0.00 C ATOM 317 CD PRO A 24 -8.775 3.619 3.538 1.00 0.00 C ATOM 0 HA PRO A 24 -6.216 3.163 1.436 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -5.625 4.750 3.623 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -6.581 5.354 2.285 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -7.494 4.553 5.035 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -8.229 5.694 3.927 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -9.124 3.020 4.379 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.657 4.058 3.071 1.00 0.00 H new ATOM 325 N ASN A 25 -6.294 1.530 4.206 1.00 0.00 N ATOM 326 CA ASN A 25 -5.498 0.574 5.025 1.00 0.00 C ATOM 327 C ASN A 25 -4.584 -0.240 4.109 1.00 0.00 C ATOM 328 O ASN A 25 -4.989 -0.701 3.060 1.00 0.00 O ATOM 329 CB ASN A 25 -6.442 -0.372 5.774 1.00 0.00 C ATOM 330 CG ASN A 25 -6.738 0.194 7.163 1.00 0.00 C ATOM 331 OD1 ASN A 25 -5.841 0.630 7.858 1.00 0.00 O ATOM 332 ND2 ASN A 25 -7.967 0.207 7.603 1.00 0.00 N ATOM 0 H ASN A 25 -7.285 1.584 4.443 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.895 1.128 5.745 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.370 -0.495 5.215 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.990 -1.360 5.861 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -8.173 0.583 8.529 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -8.721 -0.158 7.021 1.00 0.00 H new ATOM 339 N ALA A 26 -3.350 -0.416 4.495 1.00 0.00 N ATOM 340 CA ALA A 26 -2.408 -1.197 3.648 1.00 0.00 C ATOM 341 C ALA A 26 -1.040 -1.252 4.333 1.00 0.00 C ATOM 342 O ALA A 26 -0.844 -0.692 5.392 1.00 0.00 O ATOM 343 CB ALA A 26 -2.266 -0.515 2.287 1.00 0.00 C ATOM 0 H ALA A 26 -2.954 -0.052 5.362 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.790 -2.209 3.511 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.576 -1.085 1.665 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.240 -0.468 1.800 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.880 0.495 2.425 1.00 0.00 H new ATOM 349 N LYS A 27 -0.091 -1.917 3.733 1.00 0.00 N ATOM 350 CA LYS A 27 1.264 -2.000 4.347 1.00 0.00 C ATOM 351 C LYS A 27 2.318 -1.987 3.238 1.00 0.00 C ATOM 352 O LYS A 27 2.007 -1.783 2.081 1.00 0.00 O ATOM 353 CB LYS A 27 1.379 -3.290 5.161 1.00 0.00 C ATOM 354 CG LYS A 27 0.703 -3.094 6.519 1.00 0.00 C ATOM 355 CD LYS A 27 0.879 -4.355 7.367 1.00 0.00 C ATOM 356 CE LYS A 27 2.351 -4.508 7.752 1.00 0.00 C ATOM 357 NZ LYS A 27 2.463 -4.705 9.225 1.00 0.00 N ATOM 0 H LYS A 27 -0.196 -2.406 2.844 1.00 0.00 H new ATOM 0 HA LYS A 27 1.423 -1.148 5.008 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.910 -4.115 4.624 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.427 -3.554 5.299 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.137 -2.235 7.032 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.357 -2.881 6.381 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.262 -4.293 8.263 1.00 0.00 H new ATOM 0 HD3 LYS A 27 0.545 -5.230 6.810 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.789 -5.357 7.227 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.911 -3.623 7.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.464 -4.809 9.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.061 -3.882 9.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 1.942 -5.562 9.501 1.00 0.00 H new ATOM 371 N CYS A 28 3.561 -2.193 3.576 1.00 0.00 N ATOM 372 CA CYS A 28 4.622 -2.178 2.529 1.00 0.00 C ATOM 373 C CYS A 28 5.477 -3.441 2.631 1.00 0.00 C ATOM 374 O CYS A 28 6.127 -3.687 3.629 1.00 0.00 O ATOM 375 CB CYS A 28 5.507 -0.946 2.723 1.00 0.00 C ATOM 376 SG CYS A 28 4.699 0.497 1.989 1.00 0.00 S ATOM 0 H CYS A 28 3.887 -2.370 4.526 1.00 0.00 H new ATOM 0 HA CYS A 28 4.154 -2.144 1.545 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.685 -0.776 3.785 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.480 -1.107 2.259 1.00 0.00 H new ATOM 381 N MET A 29 5.490 -4.239 1.600 1.00 0.00 N ATOM 382 CA MET A 29 6.309 -5.483 1.622 1.00 0.00 C ATOM 383 C MET A 29 7.705 -5.167 1.078 1.00 0.00 C ATOM 384 O MET A 29 8.088 -4.020 0.971 1.00 0.00 O ATOM 385 CB MET A 29 5.640 -6.544 0.744 1.00 0.00 C ATOM 386 CG MET A 29 4.433 -7.127 1.481 1.00 0.00 C ATOM 387 SD MET A 29 4.056 -8.769 0.819 1.00 0.00 S ATOM 388 CE MET A 29 5.542 -9.605 1.422 1.00 0.00 C ATOM 0 H MET A 29 4.966 -4.082 0.739 1.00 0.00 H new ATOM 0 HA MET A 29 6.390 -5.860 2.642 1.00 0.00 H new ATOM 0 HB2 MET A 29 5.324 -6.103 -0.201 1.00 0.00 H new ATOM 0 HB3 MET A 29 6.351 -7.335 0.505 1.00 0.00 H new ATOM 0 HG2 MET A 29 4.643 -7.193 2.549 1.00 0.00 H new ATOM 0 HG3 MET A 29 3.571 -6.470 1.366 1.00 0.00 H new ATOM 0 HE1 MET A 29 5.282 -10.607 1.764 1.00 0.00 H new ATOM 0 HE2 MET A 29 6.273 -9.674 0.616 1.00 0.00 H new ATOM 0 HE3 MET A 29 5.968 -9.038 2.250 1.00 0.00 H new ATOM 398 N ASN A 30 8.468 -6.169 0.733 1.00 0.00 N ATOM 399 CA ASN A 30 9.833 -5.910 0.195 1.00 0.00 C ATOM 400 C ASN A 30 9.738 -4.912 -0.962 1.00 0.00 C ATOM 401 O ASN A 30 9.583 -5.287 -2.106 1.00 0.00 O ATOM 402 CB ASN A 30 10.439 -7.220 -0.314 1.00 0.00 C ATOM 403 CG ASN A 30 9.516 -7.835 -1.369 1.00 0.00 C ATOM 404 OD1 ASN A 30 8.427 -7.345 -1.599 1.00 0.00 O ATOM 405 ND2 ASN A 30 9.906 -8.894 -2.024 1.00 0.00 N ATOM 0 H ASN A 30 8.206 -7.152 0.800 1.00 0.00 H new ATOM 0 HA ASN A 30 10.464 -5.500 0.983 1.00 0.00 H new ATOM 0 HB2 ASN A 30 11.425 -7.035 -0.741 1.00 0.00 H new ATOM 0 HB3 ASN A 30 10.576 -7.915 0.514 1.00 0.00 H new ATOM 0 HD21 ASN A 30 9.298 -9.311 -2.729 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.819 -9.305 -1.831 1.00 0.00 H new ATOM 412 N ARG A 31 9.827 -3.643 -0.672 1.00 0.00 N ATOM 413 CA ARG A 31 9.737 -2.626 -1.756 1.00 0.00 C ATOM 414 C ARG A 31 8.454 -2.854 -2.561 1.00 0.00 C ATOM 415 O ARG A 31 8.412 -2.633 -3.755 1.00 0.00 O ATOM 416 CB ARG A 31 10.954 -2.754 -2.676 1.00 0.00 C ATOM 417 CG ARG A 31 11.278 -1.391 -3.289 1.00 0.00 C ATOM 418 CD ARG A 31 12.450 -0.756 -2.537 1.00 0.00 C ATOM 419 NE ARG A 31 13.519 -0.382 -3.506 1.00 0.00 N ATOM 420 CZ ARG A 31 14.470 0.436 -3.144 1.00 0.00 C ATOM 421 NH1 ARG A 31 14.174 1.630 -2.707 1.00 0.00 N ATOM 422 NH2 ARG A 31 15.717 0.059 -3.219 1.00 0.00 N ATOM 0 H ARG A 31 9.958 -3.267 0.267 1.00 0.00 H new ATOM 0 HA ARG A 31 9.718 -1.627 -1.321 1.00 0.00 H new ATOM 0 HB2 ARG A 31 11.811 -3.124 -2.113 1.00 0.00 H new ATOM 0 HB3 ARG A 31 10.753 -3.480 -3.464 1.00 0.00 H new ATOM 0 HG2 ARG A 31 11.529 -1.505 -4.344 1.00 0.00 H new ATOM 0 HG3 ARG A 31 10.405 -0.741 -3.238 1.00 0.00 H new ATOM 0 HD2 ARG A 31 12.112 0.126 -1.994 1.00 0.00 H new ATOM 0 HD3 ARG A 31 12.843 -1.454 -1.798 1.00 0.00 H new ATOM 0 HE ARG A 31 13.508 -0.765 -4.451 1.00 0.00 H new ATOM 0 HH11 ARG A 31 13.199 1.924 -2.648 1.00 0.00 H new ATOM 0 HH12 ARG A 31 14.918 2.268 -2.424 1.00 0.00 H new ATOM 0 HH21 ARG A 31 15.948 -0.874 -3.560 1.00 0.00 H new ATOM 0 HH22 ARG A 31 16.461 0.697 -2.936 1.00 0.00 H new ATOM 436 N LYS A 32 7.407 -3.293 -1.915 1.00 0.00 N ATOM 437 CA LYS A 32 6.127 -3.535 -2.641 1.00 0.00 C ATOM 438 C LYS A 32 4.983 -2.847 -1.894 1.00 0.00 C ATOM 439 O LYS A 32 5.150 -2.362 -0.792 1.00 0.00 O ATOM 440 CB LYS A 32 5.852 -5.039 -2.713 1.00 0.00 C ATOM 441 CG LYS A 32 6.323 -5.581 -4.064 1.00 0.00 C ATOM 442 CD LYS A 32 6.832 -7.013 -3.889 1.00 0.00 C ATOM 443 CE LYS A 32 6.178 -7.920 -4.933 1.00 0.00 C ATOM 444 NZ LYS A 32 7.204 -8.364 -5.919 1.00 0.00 N ATOM 0 H LYS A 32 7.383 -3.495 -0.915 1.00 0.00 H new ATOM 0 HA LYS A 32 6.202 -3.132 -3.651 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.369 -5.553 -1.903 1.00 0.00 H new ATOM 0 HB3 LYS A 32 4.787 -5.231 -2.584 1.00 0.00 H new ATOM 0 HG2 LYS A 32 5.503 -5.560 -4.782 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.115 -4.949 -4.466 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.916 -7.040 -3.997 1.00 0.00 H new ATOM 0 HD3 LYS A 32 6.602 -7.372 -2.886 1.00 0.00 H new ATOM 0 HE2 LYS A 32 5.727 -8.785 -4.447 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.376 -7.386 -5.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 6.759 -8.981 -6.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.615 -7.533 -6.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 7.955 -8.889 -5.426 1.00 0.00 H new ATOM 458 N CYS A 33 3.819 -2.799 -2.484 1.00 0.00 N ATOM 459 CA CYS A 33 2.665 -2.142 -1.807 1.00 0.00 C ATOM 460 C CYS A 33 1.496 -3.126 -1.719 1.00 0.00 C ATOM 461 O CYS A 33 0.946 -3.542 -2.719 1.00 0.00 O ATOM 462 CB CYS A 33 2.239 -0.912 -2.611 1.00 0.00 C ATOM 463 SG CYS A 33 1.031 0.042 -1.660 1.00 0.00 S ATOM 0 H CYS A 33 3.618 -3.187 -3.406 1.00 0.00 H new ATOM 0 HA CYS A 33 2.957 -1.837 -0.802 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.108 -0.294 -2.839 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.807 -1.219 -3.564 1.00 0.00 H new ATOM 468 N LYS A 34 1.109 -3.499 -0.528 1.00 0.00 N ATOM 469 CA LYS A 34 -0.027 -4.454 -0.379 1.00 0.00 C ATOM 470 C LYS A 34 -1.248 -3.712 0.169 1.00 0.00 C ATOM 471 O LYS A 34 -1.135 -2.865 1.031 1.00 0.00 O ATOM 472 CB LYS A 34 0.369 -5.572 0.588 1.00 0.00 C ATOM 473 CG LYS A 34 0.970 -6.739 -0.200 1.00 0.00 C ATOM 474 CD LYS A 34 -0.046 -7.232 -1.233 1.00 0.00 C ATOM 475 CE LYS A 34 -0.030 -8.761 -1.273 1.00 0.00 C ATOM 476 NZ LYS A 34 0.901 -9.220 -2.344 1.00 0.00 N ATOM 0 H LYS A 34 1.530 -3.184 0.346 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.270 -4.885 -1.350 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.091 -5.200 1.315 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -0.503 -5.909 1.149 1.00 0.00 H new ATOM 0 HG2 LYS A 34 1.887 -6.422 -0.698 1.00 0.00 H new ATOM 0 HG3 LYS A 34 1.239 -7.549 0.477 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -1.043 -6.875 -0.977 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.195 -6.829 -2.217 1.00 0.00 H new ATOM 0 HE2 LYS A 34 0.285 -9.158 -0.308 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -1.034 -9.141 -1.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 0.913 -10.260 -2.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 0.581 -8.852 -3.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 1.859 -8.868 -2.145 1.00 0.00 H new ATOM 490 N CYS A 35 -2.415 -4.022 -0.327 1.00 0.00 N ATOM 491 CA CYS A 35 -3.639 -3.330 0.166 1.00 0.00 C ATOM 492 C CYS A 35 -4.465 -4.296 1.017 1.00 0.00 C ATOM 493 O CYS A 35 -4.256 -5.493 0.999 1.00 0.00 O ATOM 494 CB CYS A 35 -4.478 -2.862 -1.025 1.00 0.00 C ATOM 495 SG CYS A 35 -3.500 -1.743 -2.059 1.00 0.00 S ATOM 0 H CYS A 35 -2.573 -4.723 -1.051 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.348 -2.469 0.768 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.806 -3.721 -1.611 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -5.376 -2.355 -0.672 1.00 0.00 H new ATOM 500 N PHE A 36 -5.405 -3.784 1.764 1.00 0.00 N ATOM 501 CA PHE A 36 -6.244 -4.670 2.617 1.00 0.00 C ATOM 502 C PHE A 36 -7.661 -4.098 2.712 1.00 0.00 C ATOM 503 O PHE A 36 -8.043 -3.525 3.712 1.00 0.00 O ATOM 504 CB PHE A 36 -5.635 -4.748 4.015 1.00 0.00 C ATOM 505 CG PHE A 36 -4.449 -5.685 3.997 1.00 0.00 C ATOM 506 CD1 PHE A 36 -4.629 -7.038 3.683 1.00 0.00 C ATOM 507 CD2 PHE A 36 -3.172 -5.198 4.295 1.00 0.00 C ATOM 508 CE1 PHE A 36 -3.528 -7.904 3.669 1.00 0.00 C ATOM 509 CE2 PHE A 36 -2.072 -6.063 4.280 1.00 0.00 C ATOM 510 CZ PHE A 36 -2.250 -7.417 3.967 1.00 0.00 C ATOM 0 H PHE A 36 -5.628 -2.790 1.820 1.00 0.00 H new ATOM 0 HA PHE A 36 -6.284 -5.667 2.177 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -5.324 -3.756 4.343 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -6.380 -5.101 4.728 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -5.615 -7.413 3.452 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -3.035 -4.154 4.537 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -3.665 -8.948 3.428 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -1.086 -5.687 4.510 1.00 0.00 H new ATOM 0 HZ PHE A 36 -1.401 -8.085 3.956 1.00 0.00 H new