USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=9 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 8 THR OG1 : rot 180:sc= -0.0773 USER MOD Set 1.2: A 12 GLN : amide:sc= -1.19 K(o=-1.3,f=-0.048) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -4.66! K(o=-4.7!,f=-3.2) USER MOD Single : A 18 LYS NZ :NH3+ -162:sc= -0.0587 (180deg=-0.544) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -1.43 K(o=-1.4,f=-3!) USER MOD Single : A 27 LYS NZ :NH3+ -153:sc= -0.18 (180deg=-0.928) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -3.35! C(o=-3.3!,f=-4.5!) USER MOD Single : A 32 LYS NZ :NH3+ -159:sc= -0.161 (180deg=-0.812) USER MOD Single : A 34 LYS NZ :NH3+ -153:sc= -0.0378 (180deg=-0.437) USER MOD ----------------------------------------------------------------- ATOM 17 N ILE A 5 3.926 -0.086 -6.116 1.00 0.00 N ATOM 18 CA ILE A 5 4.830 1.078 -6.010 1.00 0.00 C ATOM 19 C ILE A 5 6.016 0.731 -5.108 1.00 0.00 C ATOM 20 O ILE A 5 6.227 -0.411 -4.754 1.00 0.00 O ATOM 21 CB ILE A 5 4.043 2.232 -5.403 1.00 0.00 C ATOM 22 CG1 ILE A 5 3.414 1.781 -4.081 1.00 0.00 C ATOM 23 CG2 ILE A 5 2.941 2.667 -6.369 1.00 0.00 C ATOM 24 CD1 ILE A 5 4.073 2.528 -2.919 1.00 0.00 C ATOM 0 HA ILE A 5 5.209 1.354 -6.994 1.00 0.00 H new ATOM 0 HB ILE A 5 4.715 3.071 -5.220 1.00 0.00 H new ATOM 0 HG12 ILE A 5 2.342 1.977 -4.091 1.00 0.00 H new ATOM 0 HG13 ILE A 5 3.541 0.706 -3.954 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.379 3.493 -5.932 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.388 2.989 -7.309 1.00 0.00 H new ATOM 0 HG23 ILE A 5 2.269 1.829 -6.555 1.00 0.00 H new ATOM 0 HD11 ILE A 5 3.625 2.206 -1.979 1.00 0.00 H new ATOM 0 HD12 ILE A 5 5.141 2.310 -2.905 1.00 0.00 H new ATOM 0 HD13 ILE A 5 3.923 3.600 -3.044 1.00 0.00 H new ATOM 36 N SER A 6 6.787 1.713 -4.731 1.00 0.00 N ATOM 37 CA SER A 6 7.957 1.448 -3.846 1.00 0.00 C ATOM 38 C SER A 6 7.819 2.286 -2.574 1.00 0.00 C ATOM 39 O SER A 6 8.257 3.418 -2.515 1.00 0.00 O ATOM 40 CB SER A 6 9.246 1.834 -4.573 1.00 0.00 C ATOM 41 OG SER A 6 9.177 1.386 -5.921 1.00 0.00 O ATOM 0 H SER A 6 6.658 2.689 -4.998 1.00 0.00 H new ATOM 0 HA SER A 6 7.992 0.389 -3.589 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.384 2.915 -4.543 1.00 0.00 H new ATOM 0 HB3 SER A 6 10.106 1.389 -4.073 1.00 0.00 H new ATOM 0 HG SER A 6 10.001 1.633 -6.390 1.00 0.00 H new ATOM 47 N CYS A 7 7.206 1.744 -1.558 1.00 0.00 N ATOM 48 CA CYS A 7 7.030 2.516 -0.297 1.00 0.00 C ATOM 49 C CYS A 7 7.799 1.845 0.842 1.00 0.00 C ATOM 50 O CYS A 7 8.534 0.899 0.639 1.00 0.00 O ATOM 51 CB CYS A 7 5.546 2.558 0.064 1.00 0.00 C ATOM 52 SG CYS A 7 4.930 0.867 0.261 1.00 0.00 S ATOM 0 H CYS A 7 6.820 0.800 -1.547 1.00 0.00 H new ATOM 0 HA CYS A 7 7.411 3.527 -0.443 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.400 3.120 0.986 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.985 3.073 -0.716 1.00 0.00 H new ATOM 57 N THR A 8 7.627 2.329 2.041 1.00 0.00 N ATOM 58 CA THR A 8 8.336 1.726 3.203 1.00 0.00 C ATOM 59 C THR A 8 7.385 1.686 4.400 1.00 0.00 C ATOM 60 O THR A 8 7.252 0.679 5.068 1.00 0.00 O ATOM 61 CB THR A 8 9.561 2.573 3.551 1.00 0.00 C ATOM 62 OG1 THR A 8 9.148 3.900 3.846 1.00 0.00 O ATOM 63 CG2 THR A 8 10.526 2.589 2.364 1.00 0.00 C ATOM 0 H THR A 8 7.023 3.120 2.266 1.00 0.00 H new ATOM 0 HA THR A 8 8.658 0.715 2.954 1.00 0.00 H new ATOM 0 HB THR A 8 10.064 2.147 4.419 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.931 4.444 4.071 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.399 3.193 2.613 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.842 1.571 2.138 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.026 3.015 1.494 1.00 0.00 H new ATOM 71 N ASN A 9 6.718 2.774 4.672 1.00 0.00 N ATOM 72 CA ASN A 9 5.768 2.800 5.820 1.00 0.00 C ATOM 73 C ASN A 9 4.381 2.380 5.332 1.00 0.00 C ATOM 74 O ASN A 9 4.083 2.436 4.154 1.00 0.00 O ATOM 75 CB ASN A 9 5.708 4.214 6.400 1.00 0.00 C ATOM 76 CG ASN A 9 5.552 4.136 7.922 1.00 0.00 C ATOM 77 OD1 ASN A 9 4.450 4.174 8.433 1.00 0.00 O ATOM 78 ND2 ASN A 9 6.615 4.029 8.669 1.00 0.00 N ATOM 0 H ASN A 9 6.790 3.647 4.149 1.00 0.00 H new ATOM 0 HA ASN A 9 6.105 2.111 6.594 1.00 0.00 H new ATOM 0 HB2 ASN A 9 6.615 4.762 6.144 1.00 0.00 H new ATOM 0 HB3 ASN A 9 4.872 4.761 5.966 1.00 0.00 H new ATOM 0 HD21 ASN A 9 6.522 3.977 9.683 1.00 0.00 H new ATOM 0 HD22 ASN A 9 7.539 3.997 8.239 1.00 0.00 H new ATOM 85 N GLU A 10 3.529 1.957 6.223 1.00 0.00 N ATOM 86 CA GLU A 10 2.165 1.528 5.803 1.00 0.00 C ATOM 87 C GLU A 10 1.349 2.747 5.360 1.00 0.00 C ATOM 88 O GLU A 10 0.362 2.624 4.662 1.00 0.00 O ATOM 89 CB GLU A 10 1.465 0.850 6.981 1.00 0.00 C ATOM 90 CG GLU A 10 1.413 1.814 8.168 1.00 0.00 C ATOM 91 CD GLU A 10 1.429 1.018 9.474 1.00 0.00 C ATOM 92 OE1 GLU A 10 1.576 -0.191 9.408 1.00 0.00 O ATOM 93 OE2 GLU A 10 1.296 1.633 10.520 1.00 0.00 O ATOM 0 H GLU A 10 3.717 1.890 7.223 1.00 0.00 H new ATOM 0 HA GLU A 10 2.247 0.830 4.970 1.00 0.00 H new ATOM 0 HB2 GLU A 10 0.456 0.553 6.696 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.998 -0.059 7.260 1.00 0.00 H new ATOM 0 HG2 GLU A 10 2.264 2.495 8.134 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.513 2.426 8.114 1.00 0.00 H new ATOM 100 N LYS A 11 1.748 3.921 5.765 1.00 0.00 N ATOM 101 CA LYS A 11 0.986 5.142 5.375 1.00 0.00 C ATOM 102 C LYS A 11 1.228 5.468 3.898 1.00 0.00 C ATOM 103 O LYS A 11 0.457 6.173 3.278 1.00 0.00 O ATOM 104 CB LYS A 11 1.448 6.320 6.233 1.00 0.00 C ATOM 105 CG LYS A 11 0.587 7.545 5.921 1.00 0.00 C ATOM 106 CD LYS A 11 0.559 8.470 7.139 1.00 0.00 C ATOM 107 CE LYS A 11 0.231 9.895 6.691 1.00 0.00 C ATOM 108 NZ LYS A 11 -1.086 10.301 7.256 1.00 0.00 N ATOM 0 H LYS A 11 2.568 4.088 6.349 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.078 4.962 5.530 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.370 6.067 7.290 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.497 6.539 6.035 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.989 8.075 5.057 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.426 7.235 5.662 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.185 8.123 7.856 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.524 8.450 7.646 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.009 10.581 7.025 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.204 9.949 5.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.310 11.270 6.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.824 9.652 6.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.044 10.265 8.295 1.00 0.00 H new ATOM 122 N GLN A 12 2.290 4.971 3.327 1.00 0.00 N ATOM 123 CA GLN A 12 2.566 5.273 1.894 1.00 0.00 C ATOM 124 C GLN A 12 1.579 4.521 0.996 1.00 0.00 C ATOM 125 O GLN A 12 1.438 4.824 -0.172 1.00 0.00 O ATOM 126 CB GLN A 12 3.995 4.855 1.548 1.00 0.00 C ATOM 127 CG GLN A 12 4.899 6.087 1.550 1.00 0.00 C ATOM 128 CD GLN A 12 6.173 5.782 2.340 1.00 0.00 C ATOM 129 OE1 GLN A 12 6.233 6.014 3.530 1.00 0.00 O ATOM 130 NE2 GLN A 12 7.200 5.267 1.721 1.00 0.00 N ATOM 0 H GLN A 12 2.975 4.372 3.787 1.00 0.00 H new ATOM 0 HA GLN A 12 2.449 6.344 1.729 1.00 0.00 H new ATOM 0 HB2 GLN A 12 4.357 4.124 2.271 1.00 0.00 H new ATOM 0 HB3 GLN A 12 4.018 4.375 0.570 1.00 0.00 H new ATOM 0 HG2 GLN A 12 5.151 6.368 0.527 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.377 6.934 1.994 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.148 5.073 0.721 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.055 5.059 2.237 1.00 0.00 H new ATOM 139 N CYS A 13 0.892 3.546 1.525 1.00 0.00 N ATOM 140 CA CYS A 13 -0.081 2.789 0.687 1.00 0.00 C ATOM 141 C CYS A 13 -1.485 3.369 0.882 1.00 0.00 C ATOM 142 O CYS A 13 -2.417 2.998 0.202 1.00 0.00 O ATOM 143 CB CYS A 13 -0.078 1.316 1.100 1.00 0.00 C ATOM 144 SG CYS A 13 1.581 0.624 0.886 1.00 0.00 S ATOM 0 H CYS A 13 0.961 3.242 2.496 1.00 0.00 H new ATOM 0 HA CYS A 13 0.205 2.872 -0.361 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.391 1.219 2.140 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.795 0.758 0.498 1.00 0.00 H new ATOM 149 N TYR A 14 -1.642 4.272 1.807 1.00 0.00 N ATOM 150 CA TYR A 14 -2.985 4.874 2.052 1.00 0.00 C ATOM 151 C TYR A 14 -3.483 5.630 0.811 1.00 0.00 C ATOM 152 O TYR A 14 -4.575 5.382 0.338 1.00 0.00 O ATOM 153 CB TYR A 14 -2.895 5.843 3.233 1.00 0.00 C ATOM 154 CG TYR A 14 -3.435 5.178 4.475 1.00 0.00 C ATOM 155 CD1 TYR A 14 -4.631 4.456 4.414 1.00 0.00 C ATOM 156 CD2 TYR A 14 -2.742 5.284 5.687 1.00 0.00 C ATOM 157 CE1 TYR A 14 -5.137 3.839 5.565 1.00 0.00 C ATOM 158 CE2 TYR A 14 -3.247 4.668 6.838 1.00 0.00 C ATOM 159 CZ TYR A 14 -4.445 3.945 6.777 1.00 0.00 C ATOM 160 OH TYR A 14 -4.943 3.338 7.912 1.00 0.00 O ATOM 0 H TYR A 14 -0.896 4.622 2.408 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.690 4.073 2.274 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.860 6.145 3.391 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.462 6.749 3.017 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -5.165 4.374 3.479 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -1.818 5.841 5.734 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -6.061 3.282 5.517 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -2.713 4.750 7.773 1.00 0.00 H new ATOM 0 HH TYR A 14 -4.340 3.509 8.666 1.00 0.00 H new ATOM 170 N PRO A 15 -2.676 6.542 0.331 1.00 0.00 N ATOM 171 CA PRO A 15 -3.023 7.370 -0.842 1.00 0.00 C ATOM 172 C PRO A 15 -2.888 6.575 -2.143 1.00 0.00 C ATOM 173 O PRO A 15 -3.677 6.724 -3.056 1.00 0.00 O ATOM 174 CB PRO A 15 -1.994 8.502 -0.797 1.00 0.00 C ATOM 175 CG PRO A 15 -0.798 7.967 0.023 1.00 0.00 C ATOM 176 CD PRO A 15 -1.345 6.831 0.904 1.00 0.00 C ATOM 0 HA PRO A 15 -4.054 7.722 -0.815 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -1.681 8.784 -1.802 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -2.416 9.393 -0.333 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.009 7.602 -0.635 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -0.363 8.757 0.635 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -0.698 5.954 0.872 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -1.418 7.136 1.948 1.00 0.00 H new ATOM 184 N HIS A 16 -1.891 5.743 -2.242 1.00 0.00 N ATOM 185 CA HIS A 16 -1.704 4.953 -3.489 1.00 0.00 C ATOM 186 C HIS A 16 -2.845 3.936 -3.624 1.00 0.00 C ATOM 187 O HIS A 16 -3.583 3.946 -4.591 1.00 0.00 O ATOM 188 CB HIS A 16 -0.328 4.259 -3.429 1.00 0.00 C ATOM 189 CG HIS A 16 -0.399 2.862 -3.986 1.00 0.00 C ATOM 190 ND1 HIS A 16 -0.318 2.597 -5.343 1.00 0.00 N ATOM 191 CD2 HIS A 16 -0.543 1.645 -3.372 1.00 0.00 C ATOM 192 CE1 HIS A 16 -0.415 1.264 -5.501 1.00 0.00 C ATOM 193 NE2 HIS A 16 -0.553 0.636 -4.330 1.00 0.00 N ATOM 0 H HIS A 16 -1.197 5.576 -1.513 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.729 5.600 -4.366 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.401 4.841 -3.992 1.00 0.00 H new ATOM 0 HB3 HIS A 16 0.020 4.225 -2.397 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -0.635 1.493 -2.307 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -0.385 0.763 -6.457 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -0.646 -0.367 -4.172 1.00 0.00 H new ATOM 201 N CYS A 17 -3.000 3.059 -2.671 1.00 0.00 N ATOM 202 CA CYS A 17 -4.097 2.051 -2.768 1.00 0.00 C ATOM 203 C CYS A 17 -5.433 2.776 -2.934 1.00 0.00 C ATOM 204 O CYS A 17 -6.287 2.358 -3.689 1.00 0.00 O ATOM 205 CB CYS A 17 -4.136 1.190 -1.504 1.00 0.00 C ATOM 206 SG CYS A 17 -2.996 -0.203 -1.691 1.00 0.00 S ATOM 0 H CYS A 17 -2.420 2.995 -1.834 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.916 1.406 -3.628 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.859 1.787 -0.635 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.148 0.825 -1.330 1.00 0.00 H new ATOM 211 N LYS A 18 -5.619 3.865 -2.237 1.00 0.00 N ATOM 212 CA LYS A 18 -6.896 4.621 -2.361 1.00 0.00 C ATOM 213 C LYS A 18 -7.078 5.065 -3.815 1.00 0.00 C ATOM 214 O LYS A 18 -8.165 5.027 -4.356 1.00 0.00 O ATOM 215 CB LYS A 18 -6.842 5.853 -1.450 1.00 0.00 C ATOM 216 CG LYS A 18 -7.964 6.824 -1.825 1.00 0.00 C ATOM 217 CD LYS A 18 -7.885 8.063 -0.930 1.00 0.00 C ATOM 218 CE LYS A 18 -9.062 8.993 -1.236 1.00 0.00 C ATOM 219 NZ LYS A 18 -9.033 9.376 -2.677 1.00 0.00 N ATOM 0 H LYS A 18 -4.941 4.263 -1.587 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.733 3.988 -2.067 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.943 5.551 -0.408 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -5.875 6.346 -1.546 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -7.875 7.112 -2.872 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -8.933 6.339 -1.709 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -7.905 7.768 0.119 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.943 8.585 -1.097 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.003 8.496 -1.000 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.007 9.884 -0.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.621 10.221 -2.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.054 9.582 -2.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.404 8.593 -3.252 1.00 0.00 H new ATOM 233 N LYS A 19 -6.017 5.486 -4.449 1.00 0.00 N ATOM 234 CA LYS A 19 -6.122 5.934 -5.866 1.00 0.00 C ATOM 235 C LYS A 19 -6.212 4.715 -6.786 1.00 0.00 C ATOM 236 O LYS A 19 -6.545 4.827 -7.949 1.00 0.00 O ATOM 237 CB LYS A 19 -4.883 6.753 -6.234 1.00 0.00 C ATOM 238 CG LYS A 19 -4.951 7.142 -7.713 1.00 0.00 C ATOM 239 CD LYS A 19 -4.571 8.616 -7.874 1.00 0.00 C ATOM 240 CE LYS A 19 -5.773 9.395 -8.411 1.00 0.00 C ATOM 241 NZ LYS A 19 -5.591 10.847 -8.128 1.00 0.00 N ATOM 0 H LYS A 19 -5.082 5.539 -4.046 1.00 0.00 H new ATOM 0 HA LYS A 19 -7.016 6.546 -5.985 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -4.827 7.647 -5.614 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.980 6.174 -6.040 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -4.275 6.516 -8.296 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -5.956 6.971 -8.099 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.255 9.028 -6.916 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -3.727 8.713 -8.556 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.875 9.233 -9.484 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -6.691 9.035 -7.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.408 11.377 -8.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.514 10.994 -7.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -4.724 11.185 -8.592 1.00 0.00 H new ATOM 255 N GLU A 20 -5.914 3.552 -6.277 1.00 0.00 N ATOM 256 CA GLU A 20 -5.980 2.329 -7.125 1.00 0.00 C ATOM 257 C GLU A 20 -7.434 1.870 -7.249 1.00 0.00 C ATOM 258 O GLU A 20 -8.008 1.875 -8.320 1.00 0.00 O ATOM 259 CB GLU A 20 -5.150 1.215 -6.487 1.00 0.00 C ATOM 260 CG GLU A 20 -4.818 0.161 -7.545 1.00 0.00 C ATOM 261 CD GLU A 20 -3.973 0.798 -8.650 1.00 0.00 C ATOM 262 OE1 GLU A 20 -2.933 1.347 -8.331 1.00 0.00 O ATOM 263 OE2 GLU A 20 -4.384 0.726 -9.796 1.00 0.00 O ATOM 0 H GLU A 20 -5.628 3.396 -5.311 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.583 2.556 -8.114 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -4.232 1.626 -6.066 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -5.702 0.760 -5.665 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.276 -0.668 -7.090 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -5.736 -0.250 -7.965 1.00 0.00 H new ATOM 270 N THR A 21 -8.033 1.469 -6.162 1.00 0.00 N ATOM 271 CA THR A 21 -9.449 1.007 -6.220 1.00 0.00 C ATOM 272 C THR A 21 -10.337 1.986 -5.452 1.00 0.00 C ATOM 273 O THR A 21 -11.479 2.209 -5.802 1.00 0.00 O ATOM 274 CB THR A 21 -9.554 -0.382 -5.588 1.00 0.00 C ATOM 275 OG1 THR A 21 -10.895 -0.844 -5.685 1.00 0.00 O ATOM 276 CG2 THR A 21 -9.143 -0.309 -4.117 1.00 0.00 C ATOM 0 H THR A 21 -7.604 1.441 -5.237 1.00 0.00 H new ATOM 0 HA THR A 21 -9.776 0.961 -7.259 1.00 0.00 H new ATOM 0 HB THR A 21 -8.892 -1.071 -6.113 1.00 0.00 H new ATOM 0 HG1 THR A 21 -10.964 -1.735 -5.282 1.00 0.00 H new ATOM 0 HG21 THR A 21 -9.219 -1.300 -3.669 1.00 0.00 H new ATOM 0 HG22 THR A 21 -8.115 0.045 -4.044 1.00 0.00 H new ATOM 0 HG23 THR A 21 -9.802 0.380 -3.589 1.00 0.00 H new ATOM 284 N GLY A 22 -9.824 2.569 -4.404 1.00 0.00 N ATOM 285 CA GLY A 22 -10.643 3.531 -3.613 1.00 0.00 C ATOM 286 C GLY A 22 -10.518 3.202 -2.126 1.00 0.00 C ATOM 287 O GLY A 22 -10.929 3.964 -1.275 1.00 0.00 O ATOM 0 H GLY A 22 -8.875 2.421 -4.061 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.308 4.551 -3.800 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.687 3.477 -3.922 1.00 0.00 H new ATOM 291 N TYR A 23 -9.952 2.071 -1.807 1.00 0.00 N ATOM 292 CA TYR A 23 -9.802 1.695 -0.374 1.00 0.00 C ATOM 293 C TYR A 23 -8.420 2.140 0.126 1.00 0.00 C ATOM 294 O TYR A 23 -7.414 1.772 -0.447 1.00 0.00 O ATOM 295 CB TYR A 23 -9.925 0.176 -0.232 1.00 0.00 C ATOM 296 CG TYR A 23 -11.372 -0.192 -0.013 1.00 0.00 C ATOM 297 CD1 TYR A 23 -12.309 0.009 -1.034 1.00 0.00 C ATOM 298 CD2 TYR A 23 -11.776 -0.738 1.211 1.00 0.00 C ATOM 299 CE1 TYR A 23 -13.651 -0.334 -0.830 1.00 0.00 C ATOM 300 CE2 TYR A 23 -13.117 -1.082 1.415 1.00 0.00 C ATOM 301 CZ TYR A 23 -14.056 -0.881 0.394 1.00 0.00 C ATOM 302 OH TYR A 23 -15.379 -1.220 0.595 1.00 0.00 O ATOM 0 H TYR A 23 -9.588 1.392 -2.476 1.00 0.00 H new ATOM 0 HA TYR A 23 -10.580 2.182 0.214 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -9.545 -0.316 -1.127 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -9.319 -0.172 0.605 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -11.996 0.429 -1.979 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -11.053 -0.894 1.998 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -14.374 -0.177 -1.617 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -13.429 -1.503 2.360 1.00 0.00 H new ATOM 0 HH TYR A 23 -15.489 -1.587 1.497 1.00 0.00 H new ATOM 312 N PRO A 24 -8.409 2.915 1.181 1.00 0.00 N ATOM 313 CA PRO A 24 -7.160 3.419 1.777 1.00 0.00 C ATOM 314 C PRO A 24 -6.504 2.328 2.631 1.00 0.00 C ATOM 315 O PRO A 24 -5.310 2.335 2.856 1.00 0.00 O ATOM 316 CB PRO A 24 -7.623 4.593 2.644 1.00 0.00 C ATOM 317 CG PRO A 24 -9.121 4.346 2.947 1.00 0.00 C ATOM 318 CD PRO A 24 -9.632 3.365 1.877 1.00 0.00 C ATOM 0 HA PRO A 24 -6.416 3.715 1.037 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -7.044 4.648 3.566 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -7.483 5.540 2.123 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.250 3.931 3.946 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.682 5.280 2.915 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -10.165 2.527 2.327 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -10.325 3.851 1.190 1.00 0.00 H new ATOM 326 N ASN A 25 -7.278 1.390 3.107 1.00 0.00 N ATOM 327 CA ASN A 25 -6.701 0.300 3.944 1.00 0.00 C ATOM 328 C ASN A 25 -5.692 -0.498 3.118 1.00 0.00 C ATOM 329 O ASN A 25 -6.055 -1.325 2.304 1.00 0.00 O ATOM 330 CB ASN A 25 -7.822 -0.629 4.413 1.00 0.00 C ATOM 331 CG ASN A 25 -7.445 -1.242 5.764 1.00 0.00 C ATOM 332 OD1 ASN A 25 -6.380 -0.980 6.287 1.00 0.00 O ATOM 333 ND2 ASN A 25 -8.280 -2.053 6.353 1.00 0.00 N ATOM 0 H ASN A 25 -8.285 1.332 2.952 1.00 0.00 H new ATOM 0 HA ASN A 25 -6.200 0.733 4.810 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.756 -0.074 4.501 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -7.988 -1.416 3.678 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -8.039 -2.468 7.253 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -9.174 -2.272 5.913 1.00 0.00 H new ATOM 340 N ALA A 26 -4.424 -0.258 3.320 1.00 0.00 N ATOM 341 CA ALA A 26 -3.391 -1.003 2.548 1.00 0.00 C ATOM 342 C ALA A 26 -2.249 -1.406 3.485 1.00 0.00 C ATOM 343 O ALA A 26 -2.326 -1.225 4.683 1.00 0.00 O ATOM 344 CB ALA A 26 -2.844 -0.107 1.433 1.00 0.00 C ATOM 0 H ALA A 26 -4.060 0.422 3.987 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.836 -1.897 2.111 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.088 -0.651 0.867 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.657 0.183 0.767 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.397 0.786 1.870 1.00 0.00 H new ATOM 350 N LYS A 27 -1.189 -1.947 2.948 1.00 0.00 N ATOM 351 CA LYS A 27 -0.044 -2.358 3.810 1.00 0.00 C ATOM 352 C LYS A 27 1.263 -2.223 3.025 1.00 0.00 C ATOM 353 O LYS A 27 1.411 -2.771 1.950 1.00 0.00 O ATOM 354 CB LYS A 27 -0.226 -3.814 4.245 1.00 0.00 C ATOM 355 CG LYS A 27 -1.092 -3.871 5.506 1.00 0.00 C ATOM 356 CD LYS A 27 -2.288 -4.795 5.262 1.00 0.00 C ATOM 357 CE LYS A 27 -3.161 -4.848 6.517 1.00 0.00 C ATOM 358 NZ LYS A 27 -2.301 -5.060 7.716 1.00 0.00 N ATOM 0 H LYS A 27 -1.066 -2.122 1.951 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.008 -1.717 4.691 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.694 -4.387 3.445 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.745 -4.270 4.438 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.503 -4.235 6.348 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.439 -2.871 5.768 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.872 -4.434 4.416 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -1.941 -5.796 5.006 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.724 -3.920 6.620 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -3.889 -5.655 6.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -2.851 -5.538 8.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -1.484 -5.649 7.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.967 -4.141 8.070 1.00 0.00 H new ATOM 372 N CYS A 28 2.213 -1.499 3.552 1.00 0.00 N ATOM 373 CA CYS A 28 3.508 -1.333 2.832 1.00 0.00 C ATOM 374 C CYS A 28 4.526 -2.339 3.373 1.00 0.00 C ATOM 375 O CYS A 28 5.044 -2.190 4.462 1.00 0.00 O ATOM 376 CB CYS A 28 4.035 0.088 3.046 1.00 0.00 C ATOM 377 SG CYS A 28 5.561 0.317 2.100 1.00 0.00 S ATOM 0 H CYS A 28 2.149 -1.016 4.448 1.00 0.00 H new ATOM 0 HA CYS A 28 3.354 -1.507 1.767 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.287 0.816 2.731 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.222 0.262 4.106 1.00 0.00 H new ATOM 382 N MET A 29 4.819 -3.362 2.619 1.00 0.00 N ATOM 383 CA MET A 29 5.804 -4.378 3.084 1.00 0.00 C ATOM 384 C MET A 29 6.912 -4.524 2.040 1.00 0.00 C ATOM 385 O MET A 29 6.652 -4.682 0.863 1.00 0.00 O ATOM 386 CB MET A 29 5.100 -5.723 3.271 1.00 0.00 C ATOM 387 CG MET A 29 5.478 -6.315 4.630 1.00 0.00 C ATOM 388 SD MET A 29 4.199 -7.484 5.154 1.00 0.00 S ATOM 389 CE MET A 29 5.302 -8.842 5.611 1.00 0.00 C ATOM 0 H MET A 29 4.417 -3.538 1.698 1.00 0.00 H new ATOM 0 HA MET A 29 6.236 -4.060 4.033 1.00 0.00 H new ATOM 0 HB2 MET A 29 4.020 -5.591 3.208 1.00 0.00 H new ATOM 0 HB3 MET A 29 5.385 -6.408 2.473 1.00 0.00 H new ATOM 0 HG2 MET A 29 6.442 -6.819 4.564 1.00 0.00 H new ATOM 0 HG3 MET A 29 5.584 -5.520 5.368 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.712 -9.685 5.970 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.882 -9.149 4.740 1.00 0.00 H new ATOM 0 HE3 MET A 29 5.979 -8.512 6.399 1.00 0.00 H new ATOM 399 N ASN A 30 8.147 -4.476 2.466 1.00 0.00 N ATOM 400 CA ASN A 30 9.290 -4.613 1.513 1.00 0.00 C ATOM 401 C ASN A 30 8.978 -3.890 0.197 1.00 0.00 C ATOM 402 O ASN A 30 9.027 -4.472 -0.868 1.00 0.00 O ATOM 403 CB ASN A 30 9.550 -6.096 1.231 1.00 0.00 C ATOM 404 CG ASN A 30 8.222 -6.851 1.164 1.00 0.00 C ATOM 405 OD1 ASN A 30 7.679 -7.240 2.180 1.00 0.00 O ATOM 406 ND2 ASN A 30 7.671 -7.078 0.003 1.00 0.00 N ATOM 0 H ASN A 30 8.416 -4.347 3.441 1.00 0.00 H new ATOM 0 HA ASN A 30 10.176 -4.164 1.962 1.00 0.00 H new ATOM 0 HB2 ASN A 30 10.090 -6.208 0.291 1.00 0.00 H new ATOM 0 HB3 ASN A 30 10.180 -6.519 2.013 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.786 -7.581 -0.052 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.126 -6.752 -0.850 1.00 0.00 H new ATOM 413 N ARG A 31 8.671 -2.623 0.262 1.00 0.00 N ATOM 414 CA ARG A 31 8.372 -1.861 -0.986 1.00 0.00 C ATOM 415 C ARG A 31 7.215 -2.520 -1.745 1.00 0.00 C ATOM 416 O ARG A 31 7.294 -2.743 -2.936 1.00 0.00 O ATOM 417 CB ARG A 31 9.617 -1.846 -1.878 1.00 0.00 C ATOM 418 CG ARG A 31 10.801 -1.285 -1.087 1.00 0.00 C ATOM 419 CD ARG A 31 12.030 -2.164 -1.320 1.00 0.00 C ATOM 420 NE ARG A 31 11.946 -3.378 -0.460 1.00 0.00 N ATOM 421 CZ ARG A 31 12.541 -4.479 -0.828 1.00 0.00 C ATOM 422 NH1 ARG A 31 12.480 -4.869 -2.071 1.00 0.00 N ATOM 423 NH2 ARG A 31 13.196 -5.190 0.049 1.00 0.00 N ATOM 0 H ARG A 31 8.614 -2.082 1.125 1.00 0.00 H new ATOM 0 HA ARG A 31 8.089 -0.842 -0.722 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.842 -2.855 -2.225 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.436 -1.237 -2.764 1.00 0.00 H new ATOM 0 HG2 ARG A 31 11.008 -0.261 -1.399 1.00 0.00 H new ATOM 0 HG3 ARG A 31 10.560 -1.252 -0.025 1.00 0.00 H new ATOM 0 HD2 ARG A 31 12.090 -2.453 -2.369 1.00 0.00 H new ATOM 0 HD3 ARG A 31 12.938 -1.606 -1.091 1.00 0.00 H new ATOM 0 HE ARG A 31 11.424 -3.348 0.416 1.00 0.00 H new ATOM 0 HH11 ARG A 31 11.967 -4.313 -2.755 1.00 0.00 H new ATOM 0 HH12 ARG A 31 12.945 -5.730 -2.359 1.00 0.00 H new ATOM 0 HH21 ARG A 31 13.242 -4.885 1.021 1.00 0.00 H new ATOM 0 HH22 ARG A 31 13.662 -6.051 -0.238 1.00 0.00 H new ATOM 437 N LYS A 32 6.140 -2.826 -1.071 1.00 0.00 N ATOM 438 CA LYS A 32 4.983 -3.462 -1.767 1.00 0.00 C ATOM 439 C LYS A 32 3.676 -2.933 -1.171 1.00 0.00 C ATOM 440 O LYS A 32 3.352 -3.199 -0.031 1.00 0.00 O ATOM 441 CB LYS A 32 5.051 -4.980 -1.584 1.00 0.00 C ATOM 442 CG LYS A 32 4.942 -5.666 -2.948 1.00 0.00 C ATOM 443 CD LYS A 32 6.060 -6.701 -3.090 1.00 0.00 C ATOM 444 CE LYS A 32 6.018 -7.316 -4.491 1.00 0.00 C ATOM 445 NZ LYS A 32 4.601 -7.552 -4.889 1.00 0.00 N ATOM 0 H LYS A 32 6.012 -2.664 -0.072 1.00 0.00 H new ATOM 0 HA LYS A 32 5.020 -3.222 -2.830 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.988 -5.257 -1.100 1.00 0.00 H new ATOM 0 HB3 LYS A 32 4.244 -5.314 -0.932 1.00 0.00 H new ATOM 0 HG2 LYS A 32 3.970 -6.149 -3.047 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.013 -4.926 -3.746 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.028 -6.231 -2.918 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.945 -7.480 -2.337 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.502 -6.651 -5.206 1.00 0.00 H new ATOM 0 HE3 LYS A 32 6.572 -8.255 -4.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.567 -8.267 -5.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 4.061 -7.890 -4.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 4.185 -6.664 -5.235 1.00 0.00 H new ATOM 459 N CYS A 33 2.922 -2.181 -1.927 1.00 0.00 N ATOM 460 CA CYS A 33 1.641 -1.640 -1.386 1.00 0.00 C ATOM 461 C CYS A 33 0.495 -2.601 -1.707 1.00 0.00 C ATOM 462 O CYS A 33 0.008 -2.652 -2.819 1.00 0.00 O ATOM 463 CB CYS A 33 1.343 -0.277 -2.021 1.00 0.00 C ATOM 464 SG CYS A 33 2.073 1.055 -1.029 1.00 0.00 S ATOM 0 H CYS A 33 3.135 -1.919 -2.889 1.00 0.00 H new ATOM 0 HA CYS A 33 1.734 -1.529 -0.306 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.743 -0.245 -3.035 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.265 -0.133 -2.099 1.00 0.00 H new ATOM 469 N LYS A 34 0.051 -3.355 -0.738 1.00 0.00 N ATOM 470 CA LYS A 34 -1.074 -4.300 -0.986 1.00 0.00 C ATOM 471 C LYS A 34 -2.380 -3.646 -0.530 1.00 0.00 C ATOM 472 O LYS A 34 -2.501 -3.198 0.592 1.00 0.00 O ATOM 473 CB LYS A 34 -0.846 -5.591 -0.196 1.00 0.00 C ATOM 474 CG LYS A 34 -0.538 -6.733 -1.165 1.00 0.00 C ATOM 475 CD LYS A 34 0.900 -6.600 -1.666 1.00 0.00 C ATOM 476 CE LYS A 34 1.715 -7.810 -1.205 1.00 0.00 C ATOM 477 NZ LYS A 34 2.461 -7.460 0.037 1.00 0.00 N ATOM 0 H LYS A 34 0.419 -3.357 0.213 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.129 -4.536 -2.049 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -0.021 -5.461 0.504 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -1.730 -5.830 0.395 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -0.674 -7.693 -0.668 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -1.231 -6.708 -2.006 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.913 -6.533 -2.754 1.00 0.00 H new ATOM 0 HD3 LYS A 34 1.346 -5.681 -1.285 1.00 0.00 H new ATOM 0 HE2 LYS A 34 1.055 -8.658 -1.019 1.00 0.00 H new ATOM 0 HE3 LYS A 34 2.411 -8.113 -1.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 3.319 -8.045 0.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 2.728 -6.455 0.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 1.857 -7.636 0.866 1.00 0.00 H new ATOM 491 N CYS A 35 -3.354 -3.576 -1.394 1.00 0.00 N ATOM 492 CA CYS A 35 -4.644 -2.937 -1.009 1.00 0.00 C ATOM 493 C CYS A 35 -5.641 -4.004 -0.551 1.00 0.00 C ATOM 494 O CYS A 35 -5.549 -5.156 -0.925 1.00 0.00 O ATOM 495 CB CYS A 35 -5.215 -2.190 -2.214 1.00 0.00 C ATOM 496 SG CYS A 35 -3.868 -1.363 -3.097 1.00 0.00 S ATOM 0 H CYS A 35 -3.313 -3.933 -2.349 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.469 -2.239 -0.190 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -5.728 -2.886 -2.878 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -5.954 -1.459 -1.887 1.00 0.00 H new ATOM 501 N PHE A 36 -6.597 -3.624 0.255 1.00 0.00 N ATOM 502 CA PHE A 36 -7.606 -4.612 0.736 1.00 0.00 C ATOM 503 C PHE A 36 -8.386 -5.165 -0.457 1.00 0.00 C ATOM 504 O PHE A 36 -8.477 -6.360 -0.652 1.00 0.00 O ATOM 505 CB PHE A 36 -8.576 -3.927 1.702 1.00 0.00 C ATOM 506 CG PHE A 36 -8.193 -4.260 3.124 1.00 0.00 C ATOM 507 CD1 PHE A 36 -6.857 -4.175 3.528 1.00 0.00 C ATOM 508 CD2 PHE A 36 -9.177 -4.661 4.037 1.00 0.00 C ATOM 509 CE1 PHE A 36 -6.502 -4.488 4.845 1.00 0.00 C ATOM 510 CE2 PHE A 36 -8.823 -4.974 5.354 1.00 0.00 C ATOM 511 CZ PHE A 36 -7.485 -4.888 5.759 1.00 0.00 C ATOM 0 H PHE A 36 -6.722 -2.673 0.601 1.00 0.00 H new ATOM 0 HA PHE A 36 -7.097 -5.427 1.250 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -8.553 -2.848 1.552 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -9.596 -4.255 1.503 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -6.099 -3.868 2.823 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -10.209 -4.729 3.724 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -5.470 -4.421 5.157 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -9.582 -5.282 6.058 1.00 0.00 H new ATOM 0 HZ PHE A 36 -7.211 -5.130 6.775 1.00 0.00 H new