USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=8 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 14 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 25 ASN : amide:sc= -0.351 K(o=-0.35,f=-3.6!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 10:sc= 0.827 USER MOD Single : A 9 ASN : amide:sc= -2.47 K(o=-2.5,f=-1.5) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 HIS : no HE2:sc= -6.19! C(o=-6.2!,f=-7.3!) USER MOD Single : A 18 LYS NZ :NH3+ 140:sc= -0.341 (180deg=-0.508) 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 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -3.38! C(o=-3.4!,f=-4.4!) USER MOD Single : A 32 LYS NZ :NH3+ -162:sc= -0.0132 (180deg=-0.196) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N ILE A 5 4.706 -1.139 -7.373 1.00 0.00 N ATOM 18 CA ILE A 5 5.179 0.156 -6.803 1.00 0.00 C ATOM 19 C ILE A 5 6.256 -0.106 -5.749 1.00 0.00 C ATOM 20 O ILE A 5 6.339 -1.178 -5.183 1.00 0.00 O ATOM 21 CB ILE A 5 4.009 0.899 -6.147 1.00 0.00 C ATOM 22 CG1 ILE A 5 2.689 0.489 -6.808 1.00 0.00 C ATOM 23 CG2 ILE A 5 4.210 2.408 -6.308 1.00 0.00 C ATOM 24 CD1 ILE A 5 1.519 1.136 -6.060 1.00 0.00 C ATOM 0 HA ILE A 5 5.591 0.764 -7.608 1.00 0.00 H new ATOM 0 HB ILE A 5 3.973 0.643 -5.088 1.00 0.00 H new ATOM 0 HG12 ILE A 5 2.682 0.799 -7.853 1.00 0.00 H new ATOM 0 HG13 ILE A 5 2.586 -0.596 -6.796 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.379 2.938 -5.842 1.00 0.00 H new ATOM 0 HG22 ILE A 5 5.143 2.704 -5.829 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.251 2.659 -7.368 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.580 0.844 -6.531 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.523 0.804 -5.022 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.620 2.221 -6.095 1.00 0.00 H new ATOM 36 N SER A 6 7.076 0.870 -5.475 1.00 0.00 N ATOM 37 CA SER A 6 8.143 0.690 -4.451 1.00 0.00 C ATOM 38 C SER A 6 7.893 1.669 -3.302 1.00 0.00 C ATOM 39 O SER A 6 8.556 2.679 -3.176 1.00 0.00 O ATOM 40 CB SER A 6 9.508 0.975 -5.080 1.00 0.00 C ATOM 41 OG SER A 6 9.323 1.446 -6.409 1.00 0.00 O ATOM 0 H SER A 6 7.053 1.788 -5.918 1.00 0.00 H new ATOM 0 HA SER A 6 8.129 -0.333 -4.075 1.00 0.00 H new ATOM 0 HB2 SER A 6 10.045 1.718 -4.490 1.00 0.00 H new ATOM 0 HB3 SER A 6 10.116 0.070 -5.084 1.00 0.00 H new ATOM 0 HG SER A 6 10.196 1.631 -6.815 1.00 0.00 H new ATOM 47 N CYS A 7 6.925 1.384 -2.473 1.00 0.00 N ATOM 48 CA CYS A 7 6.611 2.304 -1.342 1.00 0.00 C ATOM 49 C CYS A 7 7.589 2.083 -0.187 1.00 0.00 C ATOM 50 O CYS A 7 7.860 0.968 0.211 1.00 0.00 O ATOM 51 CB CYS A 7 5.190 2.032 -0.847 1.00 0.00 C ATOM 52 SG CYS A 7 5.068 0.320 -0.272 1.00 0.00 S ATOM 0 H CYS A 7 6.337 0.552 -2.530 1.00 0.00 H new ATOM 0 HA CYS A 7 6.698 3.332 -1.693 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.938 2.717 -0.038 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.474 2.209 -1.649 1.00 0.00 H new ATOM 57 N THR A 8 8.102 3.147 0.369 1.00 0.00 N ATOM 58 CA THR A 8 9.040 3.013 1.517 1.00 0.00 C ATOM 59 C THR A 8 8.316 3.459 2.791 1.00 0.00 C ATOM 60 O THR A 8 8.920 3.677 3.822 1.00 0.00 O ATOM 61 CB THR A 8 10.269 3.895 1.286 1.00 0.00 C ATOM 62 OG1 THR A 8 10.902 4.159 2.531 1.00 0.00 O ATOM 63 CG2 THR A 8 9.841 5.213 0.638 1.00 0.00 C ATOM 0 H THR A 8 7.911 4.105 0.076 1.00 0.00 H new ATOM 0 HA THR A 8 9.364 1.977 1.615 1.00 0.00 H new ATOM 0 HB THR A 8 10.967 3.380 0.626 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.503 3.596 3.227 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.718 5.840 0.474 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.358 5.009 -0.317 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.142 5.731 1.295 1.00 0.00 H new ATOM 71 N ASN A 9 7.018 3.593 2.716 1.00 0.00 N ATOM 72 CA ASN A 9 6.228 4.022 3.903 1.00 0.00 C ATOM 73 C ASN A 9 4.742 3.768 3.626 1.00 0.00 C ATOM 74 O ASN A 9 4.356 3.538 2.497 1.00 0.00 O ATOM 75 CB ASN A 9 6.448 5.515 4.155 1.00 0.00 C ATOM 76 CG ASN A 9 7.619 5.705 5.120 1.00 0.00 C ATOM 77 OD1 ASN A 9 8.552 6.427 4.827 1.00 0.00 O ATOM 78 ND2 ASN A 9 7.610 5.085 6.268 1.00 0.00 N ATOM 0 H ASN A 9 6.468 3.421 1.874 1.00 0.00 H new ATOM 0 HA ASN A 9 6.546 3.459 4.780 1.00 0.00 H new ATOM 0 HB2 ASN A 9 6.652 6.027 3.214 1.00 0.00 H new ATOM 0 HB3 ASN A 9 5.545 5.961 4.571 1.00 0.00 H new ATOM 0 HD21 ASN A 9 8.386 5.206 6.919 1.00 0.00 H new ATOM 0 HD22 ASN A 9 6.827 4.479 6.514 1.00 0.00 H new ATOM 85 N PRO A 10 3.954 3.819 4.666 1.00 0.00 N ATOM 86 CA PRO A 10 2.499 3.601 4.572 1.00 0.00 C ATOM 87 C PRO A 10 1.797 4.859 4.051 1.00 0.00 C ATOM 88 O PRO A 10 0.761 4.787 3.424 1.00 0.00 O ATOM 89 CB PRO A 10 2.087 3.318 6.017 1.00 0.00 C ATOM 90 CG PRO A 10 3.182 3.940 6.915 1.00 0.00 C ATOM 91 CD PRO A 10 4.436 4.098 6.035 1.00 0.00 C ATOM 0 HA PRO A 10 2.233 2.797 3.886 1.00 0.00 H new ATOM 0 HB2 PRO A 10 1.112 3.754 6.235 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.003 2.246 6.194 1.00 0.00 H new ATOM 0 HG2 PRO A 10 2.860 4.905 7.307 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.389 3.300 7.773 1.00 0.00 H new ATOM 0 HD2 PRO A 10 4.854 5.102 6.113 1.00 0.00 H new ATOM 0 HD3 PRO A 10 5.221 3.402 6.331 1.00 0.00 H new ATOM 99 N LYS A 11 2.347 6.007 4.321 1.00 0.00 N ATOM 100 CA LYS A 11 1.711 7.277 3.859 1.00 0.00 C ATOM 101 C LYS A 11 1.545 7.268 2.335 1.00 0.00 C ATOM 102 O LYS A 11 0.792 8.047 1.783 1.00 0.00 O ATOM 103 CB LYS A 11 2.593 8.460 4.262 1.00 0.00 C ATOM 104 CG LYS A 11 1.912 9.247 5.384 1.00 0.00 C ATOM 105 CD LYS A 11 2.811 9.256 6.621 1.00 0.00 C ATOM 106 CE LYS A 11 1.948 9.320 7.882 1.00 0.00 C ATOM 107 NZ LYS A 11 2.471 8.355 8.889 1.00 0.00 N ATOM 0 H LYS A 11 3.214 6.125 4.844 1.00 0.00 H new ATOM 0 HA LYS A 11 0.728 7.368 4.322 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.568 8.104 4.594 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.766 9.108 3.402 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.714 10.268 5.058 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.949 8.797 5.625 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.432 8.360 6.638 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.486 10.111 6.586 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.957 10.330 8.291 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.912 9.084 7.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.885 8.397 9.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.441 7.393 8.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.453 8.600 9.128 1.00 0.00 H new ATOM 121 N GLN A 12 2.239 6.404 1.647 1.00 0.00 N ATOM 122 CA GLN A 12 2.113 6.364 0.160 1.00 0.00 C ATOM 123 C GLN A 12 1.089 5.299 -0.240 1.00 0.00 C ATOM 124 O GLN A 12 0.281 5.494 -1.134 1.00 0.00 O ATOM 125 CB GLN A 12 3.472 6.022 -0.455 1.00 0.00 C ATOM 126 CG GLN A 12 4.210 7.312 -0.816 1.00 0.00 C ATOM 127 CD GLN A 12 5.351 7.542 0.177 1.00 0.00 C ATOM 128 OE1 GLN A 12 5.171 8.193 1.187 1.00 0.00 O ATOM 129 NE2 GLN A 12 6.527 7.033 -0.069 1.00 0.00 N ATOM 0 H GLN A 12 2.887 5.725 2.047 1.00 0.00 H new ATOM 0 HA GLN A 12 1.782 7.337 -0.203 1.00 0.00 H new ATOM 0 HB2 GLN A 12 4.064 5.437 0.249 1.00 0.00 H new ATOM 0 HB3 GLN A 12 3.336 5.408 -1.345 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.604 7.247 -1.830 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.520 8.156 -0.796 1.00 0.00 H new ATOM 0 HE21 GLN A 12 6.679 6.486 -0.917 1.00 0.00 H new ATOM 0 HE22 GLN A 12 7.294 7.182 0.586 1.00 0.00 H new ATOM 138 N CYS A 13 1.113 4.173 0.416 1.00 0.00 N ATOM 139 CA CYS A 13 0.142 3.096 0.082 1.00 0.00 C ATOM 140 C CYS A 13 -1.198 3.399 0.755 1.00 0.00 C ATOM 141 O CYS A 13 -2.184 2.726 0.527 1.00 0.00 O ATOM 142 CB CYS A 13 0.676 1.754 0.587 1.00 0.00 C ATOM 143 SG CYS A 13 1.887 1.103 -0.592 1.00 0.00 S ATOM 0 H CYS A 13 1.764 3.952 1.170 1.00 0.00 H new ATOM 0 HA CYS A 13 0.006 3.047 -0.998 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.137 1.880 1.566 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.144 1.047 0.709 1.00 0.00 H new ATOM 148 N TYR A 14 -1.245 4.412 1.580 1.00 0.00 N ATOM 149 CA TYR A 14 -2.515 4.756 2.256 1.00 0.00 C ATOM 150 C TYR A 14 -3.516 5.250 1.207 1.00 0.00 C ATOM 151 O TYR A 14 -4.603 4.718 1.093 1.00 0.00 O ATOM 152 CB TYR A 14 -2.245 5.839 3.302 1.00 0.00 C ATOM 153 CG TYR A 14 -2.153 5.207 4.670 1.00 0.00 C ATOM 154 CD1 TYR A 14 -1.531 3.962 4.822 1.00 0.00 C ATOM 155 CD2 TYR A 14 -2.682 5.866 5.787 1.00 0.00 C ATOM 156 CE1 TYR A 14 -1.439 3.374 6.088 1.00 0.00 C ATOM 157 CE2 TYR A 14 -2.588 5.278 7.055 1.00 0.00 C ATOM 158 CZ TYR A 14 -1.967 4.032 7.204 1.00 0.00 C ATOM 159 OH TYR A 14 -1.874 3.453 8.453 1.00 0.00 O ATOM 0 H TYR A 14 -0.453 5.013 1.811 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.933 3.883 2.757 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.318 6.362 3.068 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.043 6.582 3.286 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.122 3.455 3.961 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -3.162 6.827 5.671 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.961 2.413 6.204 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -2.994 5.786 7.917 1.00 0.00 H new ATOM 0 HH TYR A 14 -2.289 4.041 9.118 1.00 0.00 H new ATOM 169 N PRO A 15 -3.107 6.233 0.443 1.00 0.00 N ATOM 170 CA PRO A 15 -3.941 6.789 -0.634 1.00 0.00 C ATOM 171 C PRO A 15 -3.975 5.845 -1.840 1.00 0.00 C ATOM 172 O PRO A 15 -5.019 5.591 -2.408 1.00 0.00 O ATOM 173 CB PRO A 15 -3.267 8.121 -0.970 1.00 0.00 C ATOM 174 CG PRO A 15 -1.817 8.048 -0.432 1.00 0.00 C ATOM 175 CD PRO A 15 -1.784 6.884 0.579 1.00 0.00 C ATOM 0 HA PRO A 15 -4.983 6.920 -0.343 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -3.270 8.293 -2.046 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -3.806 8.951 -0.513 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -1.110 7.877 -1.244 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.533 8.985 0.046 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -0.975 6.188 0.356 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -1.623 7.246 1.595 1.00 0.00 H new ATOM 183 N HIS A 16 -2.852 5.314 -2.233 1.00 0.00 N ATOM 184 CA HIS A 16 -2.841 4.382 -3.394 1.00 0.00 C ATOM 185 C HIS A 16 -3.898 3.298 -3.171 1.00 0.00 C ATOM 186 O HIS A 16 -4.504 2.804 -4.102 1.00 0.00 O ATOM 187 CB HIS A 16 -1.461 3.730 -3.519 1.00 0.00 C ATOM 188 CG HIS A 16 -1.457 2.791 -4.693 1.00 0.00 C ATOM 189 ND1 HIS A 16 -1.772 3.211 -5.975 1.00 0.00 N ATOM 190 CD2 HIS A 16 -1.178 1.451 -4.795 1.00 0.00 C ATOM 191 CE1 HIS A 16 -1.677 2.141 -6.787 1.00 0.00 C ATOM 192 NE2 HIS A 16 -1.318 1.042 -6.117 1.00 0.00 N ATOM 0 H HIS A 16 -1.943 5.484 -1.802 1.00 0.00 H new ATOM 0 HA HIS A 16 -3.061 4.933 -4.309 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -0.696 4.495 -3.649 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -1.218 3.188 -2.605 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -2.029 4.158 -6.253 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -0.893 0.811 -3.973 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -1.868 2.168 -7.850 1.00 0.00 H new ATOM 200 N CYS A 17 -4.117 2.920 -1.940 1.00 0.00 N ATOM 201 CA CYS A 17 -5.126 1.863 -1.647 1.00 0.00 C ATOM 202 C CYS A 17 -6.483 2.503 -1.333 1.00 0.00 C ATOM 203 O CYS A 17 -7.511 1.859 -1.397 1.00 0.00 O ATOM 204 CB CYS A 17 -4.662 1.047 -0.439 1.00 0.00 C ATOM 205 SG CYS A 17 -2.988 0.429 -0.738 1.00 0.00 S ATOM 0 H CYS A 17 -3.639 3.299 -1.123 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.230 1.215 -2.518 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.678 1.665 0.459 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.343 0.214 -0.265 1.00 0.00 H new ATOM 210 N LYS A 18 -6.495 3.760 -0.982 1.00 0.00 N ATOM 211 CA LYS A 18 -7.785 4.431 -0.651 1.00 0.00 C ATOM 212 C LYS A 18 -8.737 4.376 -1.849 1.00 0.00 C ATOM 213 O LYS A 18 -9.930 4.211 -1.696 1.00 0.00 O ATOM 214 CB LYS A 18 -7.521 5.894 -0.285 1.00 0.00 C ATOM 215 CG LYS A 18 -8.820 6.539 0.206 1.00 0.00 C ATOM 216 CD LYS A 18 -8.599 8.036 0.444 1.00 0.00 C ATOM 217 CE LYS A 18 -7.812 8.643 -0.724 1.00 0.00 C ATOM 218 NZ LYS A 18 -8.520 8.363 -2.007 1.00 0.00 N ATOM 0 H LYS A 18 -5.667 4.352 -0.910 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.243 3.914 0.192 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.757 5.954 0.490 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -7.139 6.434 -1.152 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.611 6.391 -0.530 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -9.149 6.060 1.128 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.559 8.542 0.548 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -8.056 8.188 1.377 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.706 9.719 -0.583 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.806 8.224 -0.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.471 9.201 -2.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.067 7.558 -2.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.516 8.135 -1.811 1.00 0.00 H new ATOM 232 N LYS A 19 -8.227 4.529 -3.040 1.00 0.00 N ATOM 233 CA LYS A 19 -9.115 4.502 -4.238 1.00 0.00 C ATOM 234 C LYS A 19 -9.002 3.148 -4.945 1.00 0.00 C ATOM 235 O LYS A 19 -9.894 2.736 -5.658 1.00 0.00 O ATOM 236 CB LYS A 19 -8.698 5.621 -5.198 1.00 0.00 C ATOM 237 CG LYS A 19 -9.350 5.406 -6.567 1.00 0.00 C ATOM 238 CD LYS A 19 -10.868 5.303 -6.405 1.00 0.00 C ATOM 239 CE LYS A 19 -11.538 6.485 -7.106 1.00 0.00 C ATOM 240 NZ LYS A 19 -11.602 6.223 -8.571 1.00 0.00 N ATOM 0 H LYS A 19 -7.236 4.671 -3.236 1.00 0.00 H new ATOM 0 HA LYS A 19 -10.148 4.651 -3.925 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -8.994 6.588 -4.793 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.613 5.637 -5.301 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -9.101 6.232 -7.233 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.961 4.498 -7.027 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -11.227 4.365 -6.828 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -11.132 5.297 -5.347 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -12.542 6.636 -6.709 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -10.978 7.400 -6.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -12.058 7.027 -9.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.639 6.100 -8.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -12.154 5.359 -8.745 1.00 0.00 H new ATOM 254 N GLU A 20 -7.913 2.457 -4.757 1.00 0.00 N ATOM 255 CA GLU A 20 -7.746 1.136 -5.424 1.00 0.00 C ATOM 256 C GLU A 20 -8.849 0.181 -4.962 1.00 0.00 C ATOM 257 O GLU A 20 -9.520 -0.440 -5.762 1.00 0.00 O ATOM 258 CB GLU A 20 -6.380 0.553 -5.066 1.00 0.00 C ATOM 259 CG GLU A 20 -5.409 0.781 -6.226 1.00 0.00 C ATOM 260 CD GLU A 20 -5.933 0.069 -7.475 1.00 0.00 C ATOM 261 OE1 GLU A 20 -6.752 -0.823 -7.324 1.00 0.00 O ATOM 262 OE2 GLU A 20 -5.508 0.428 -8.560 1.00 0.00 O ATOM 0 H GLU A 20 -7.131 2.750 -4.171 1.00 0.00 H new ATOM 0 HA GLU A 20 -7.813 1.266 -6.504 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -5.998 1.023 -4.160 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.471 -0.513 -4.858 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.302 1.848 -6.420 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.420 0.403 -5.967 1.00 0.00 H new ATOM 269 N THR A 21 -9.042 0.056 -3.678 1.00 0.00 N ATOM 270 CA THR A 21 -10.104 -0.863 -3.174 1.00 0.00 C ATOM 271 C THR A 21 -11.082 -0.079 -2.299 1.00 0.00 C ATOM 272 O THR A 21 -12.267 -0.350 -2.280 1.00 0.00 O ATOM 273 CB THR A 21 -9.463 -1.980 -2.346 1.00 0.00 C ATOM 274 OG1 THR A 21 -10.479 -2.691 -1.651 1.00 0.00 O ATOM 275 CG2 THR A 21 -8.483 -1.375 -1.341 1.00 0.00 C ATOM 0 H THR A 21 -8.513 0.548 -2.958 1.00 0.00 H new ATOM 0 HA THR A 21 -10.638 -1.298 -4.019 1.00 0.00 H new ATOM 0 HB THR A 21 -8.926 -2.661 -3.006 1.00 0.00 H new ATOM 0 HG1 THR A 21 -10.072 -3.408 -1.121 1.00 0.00 H new ATOM 0 HG21 THR A 21 -8.028 -2.171 -0.752 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.706 -0.828 -1.875 1.00 0.00 H new ATOM 0 HG23 THR A 21 -9.016 -0.693 -0.678 1.00 0.00 H new ATOM 283 N GLY A 22 -10.597 0.889 -1.572 1.00 0.00 N ATOM 284 CA GLY A 22 -11.492 1.688 -0.699 1.00 0.00 C ATOM 285 C GLY A 22 -10.829 1.887 0.664 1.00 0.00 C ATOM 286 O GLY A 22 -10.892 2.951 1.246 1.00 0.00 O ATOM 0 H GLY A 22 -9.614 1.160 -1.547 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.699 2.654 -1.159 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.449 1.180 -0.579 1.00 0.00 H new ATOM 290 N TYR A 23 -10.191 0.870 1.178 1.00 0.00 N ATOM 291 CA TYR A 23 -9.525 1.002 2.504 1.00 0.00 C ATOM 292 C TYR A 23 -8.109 1.563 2.308 1.00 0.00 C ATOM 293 O TYR A 23 -7.356 1.063 1.497 1.00 0.00 O ATOM 294 CB TYR A 23 -9.431 -0.376 3.167 1.00 0.00 C ATOM 295 CG TYR A 23 -10.817 -0.926 3.439 1.00 0.00 C ATOM 296 CD1 TYR A 23 -11.959 -0.190 3.085 1.00 0.00 C ATOM 297 CD2 TYR A 23 -10.957 -2.178 4.049 1.00 0.00 C ATOM 298 CE1 TYR A 23 -13.234 -0.709 3.342 1.00 0.00 C ATOM 299 CE2 TYR A 23 -12.232 -2.695 4.305 1.00 0.00 C ATOM 300 CZ TYR A 23 -13.369 -1.962 3.952 1.00 0.00 C ATOM 301 OH TYR A 23 -14.627 -2.474 4.206 1.00 0.00 O ATOM 0 H TYR A 23 -10.103 -0.045 0.737 1.00 0.00 H new ATOM 0 HA TYR A 23 -10.105 1.675 3.136 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -8.881 -1.061 2.521 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.873 -0.301 4.100 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -11.854 0.776 2.614 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -10.080 -2.746 4.322 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -14.113 -0.143 3.070 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -12.338 -3.661 4.776 1.00 0.00 H new ATOM 0 HH TYR A 23 -14.543 -3.353 4.632 1.00 0.00 H new ATOM 311 N PRO A 24 -7.784 2.588 3.059 1.00 0.00 N ATOM 312 CA PRO A 24 -6.463 3.233 2.987 1.00 0.00 C ATOM 313 C PRO A 24 -5.428 2.406 3.755 1.00 0.00 C ATOM 314 O PRO A 24 -4.283 2.304 3.361 1.00 0.00 O ATOM 315 CB PRO A 24 -6.686 4.588 3.665 1.00 0.00 C ATOM 316 CG PRO A 24 -7.926 4.418 4.575 1.00 0.00 C ATOM 317 CD PRO A 24 -8.699 3.197 4.046 1.00 0.00 C ATOM 0 HA PRO A 24 -6.086 3.329 1.969 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -5.813 4.880 4.248 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -6.851 5.371 2.925 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -7.627 4.267 5.612 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -8.550 5.312 4.550 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.940 2.500 4.849 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.642 3.492 3.586 1.00 0.00 H new ATOM 325 N ASN A 25 -5.826 1.815 4.847 1.00 0.00 N ATOM 326 CA ASN A 25 -4.871 0.995 5.644 1.00 0.00 C ATOM 327 C ASN A 25 -4.064 0.095 4.705 1.00 0.00 C ATOM 328 O ASN A 25 -4.603 -0.758 4.030 1.00 0.00 O ATOM 329 CB ASN A 25 -5.650 0.129 6.637 1.00 0.00 C ATOM 330 CG ASN A 25 -4.917 0.102 7.979 1.00 0.00 C ATOM 331 OD1 ASN A 25 -3.955 0.818 8.175 1.00 0.00 O ATOM 332 ND2 ASN A 25 -5.334 -0.702 8.919 1.00 0.00 N ATOM 0 H ASN A 25 -6.773 1.864 5.223 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.193 1.652 6.188 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -6.657 0.525 6.769 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.755 -0.884 6.248 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -4.852 -0.729 9.818 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -6.142 -1.303 8.755 1.00 0.00 H new ATOM 339 N ALA A 26 -2.773 0.279 4.661 1.00 0.00 N ATOM 340 CA ALA A 26 -1.927 -0.565 3.771 1.00 0.00 C ATOM 341 C ALA A 26 -0.522 -0.679 4.368 1.00 0.00 C ATOM 342 O ALA A 26 -0.071 0.194 5.083 1.00 0.00 O ATOM 343 CB ALA A 26 -1.840 0.079 2.385 1.00 0.00 C ATOM 0 H ALA A 26 -2.267 0.979 5.204 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.369 -1.557 3.682 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.221 -0.539 1.735 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.840 0.164 1.960 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.397 1.071 2.472 1.00 0.00 H new ATOM 349 N LYS A 27 0.174 -1.745 4.083 1.00 0.00 N ATOM 350 CA LYS A 27 1.547 -1.905 4.637 1.00 0.00 C ATOM 351 C LYS A 27 2.528 -2.199 3.500 1.00 0.00 C ATOM 352 O LYS A 27 2.163 -2.749 2.481 1.00 0.00 O ATOM 353 CB LYS A 27 1.561 -3.070 5.628 1.00 0.00 C ATOM 354 CG LYS A 27 0.340 -2.978 6.547 1.00 0.00 C ATOM 355 CD LYS A 27 0.665 -3.608 7.906 1.00 0.00 C ATOM 356 CE LYS A 27 1.402 -4.934 7.698 1.00 0.00 C ATOM 357 NZ LYS A 27 0.712 -6.016 8.455 1.00 0.00 N ATOM 0 H LYS A 27 -0.148 -2.511 3.491 1.00 0.00 H new ATOM 0 HA LYS A 27 1.842 -0.986 5.144 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.553 -4.018 5.090 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.476 -3.046 6.219 1.00 0.00 H new ATOM 0 HG2 LYS A 27 0.050 -1.936 6.679 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.508 -3.489 6.092 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.280 -2.928 8.495 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.253 -3.776 8.469 1.00 0.00 H new ATOM 0 HE2 LYS A 27 1.432 -5.182 6.637 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.435 -4.844 8.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 1.215 -6.915 8.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 0.705 -5.781 9.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -0.266 -6.108 8.114 1.00 0.00 H new ATOM 371 N CYS A 28 3.770 -1.840 3.669 1.00 0.00 N ATOM 372 CA CYS A 28 4.773 -2.103 2.599 1.00 0.00 C ATOM 373 C CYS A 28 5.617 -3.320 2.984 1.00 0.00 C ATOM 374 O CYS A 28 5.409 -3.929 4.015 1.00 0.00 O ATOM 375 CB CYS A 28 5.681 -0.882 2.439 1.00 0.00 C ATOM 376 SG CYS A 28 4.738 0.483 1.715 1.00 0.00 S ATOM 0 H CYS A 28 4.134 -1.376 4.501 1.00 0.00 H new ATOM 0 HA CYS A 28 4.260 -2.298 1.658 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.084 -0.586 3.408 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.531 -1.129 1.802 1.00 0.00 H new ATOM 381 N MET A 29 6.569 -3.679 2.165 1.00 0.00 N ATOM 382 CA MET A 29 7.424 -4.857 2.490 1.00 0.00 C ATOM 383 C MET A 29 8.516 -5.008 1.427 1.00 0.00 C ATOM 384 O MET A 29 8.235 -5.249 0.270 1.00 0.00 O ATOM 385 CB MET A 29 6.562 -6.121 2.516 1.00 0.00 C ATOM 386 CG MET A 29 6.437 -6.623 3.957 1.00 0.00 C ATOM 387 SD MET A 29 6.723 -8.410 4.000 1.00 0.00 S ATOM 388 CE MET A 29 6.030 -8.712 5.644 1.00 0.00 C ATOM 0 H MET A 29 6.791 -3.209 1.287 1.00 0.00 H new ATOM 0 HA MET A 29 7.886 -4.710 3.466 1.00 0.00 H new ATOM 0 HB2 MET A 29 5.574 -5.909 2.106 1.00 0.00 H new ATOM 0 HB3 MET A 29 7.009 -6.892 1.888 1.00 0.00 H new ATOM 0 HG2 MET A 29 7.159 -6.113 4.595 1.00 0.00 H new ATOM 0 HG3 MET A 29 5.446 -6.393 4.349 1.00 0.00 H new ATOM 0 HE1 MET A 29 6.104 -9.773 5.881 1.00 0.00 H new ATOM 0 HE2 MET A 29 6.585 -8.135 6.384 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.983 -8.409 5.659 1.00 0.00 H new ATOM 398 N ASN A 30 9.757 -4.873 1.817 1.00 0.00 N ATOM 399 CA ASN A 30 10.882 -5.010 0.842 1.00 0.00 C ATOM 400 C ASN A 30 10.494 -4.372 -0.494 1.00 0.00 C ATOM 401 O ASN A 30 10.473 -5.024 -1.520 1.00 0.00 O ATOM 402 CB ASN A 30 11.206 -6.493 0.628 1.00 0.00 C ATOM 403 CG ASN A 30 9.941 -7.334 0.819 1.00 0.00 C ATOM 404 OD1 ASN A 30 9.124 -7.435 -0.073 1.00 0.00 O ATOM 405 ND2 ASN A 30 9.745 -7.948 1.955 1.00 0.00 N ATOM 0 H ASN A 30 10.042 -4.672 2.776 1.00 0.00 H new ATOM 0 HA ASN A 30 11.761 -4.503 1.240 1.00 0.00 H new ATOM 0 HB2 ASN A 30 11.607 -6.646 -0.374 1.00 0.00 H new ATOM 0 HB3 ASN A 30 11.975 -6.812 1.332 1.00 0.00 H new ATOM 0 HD21 ASN A 30 8.906 -8.512 2.092 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.431 -7.864 2.705 1.00 0.00 H new ATOM 412 N ARG A 31 10.189 -3.104 -0.493 1.00 0.00 N ATOM 413 CA ARG A 31 9.805 -2.430 -1.767 1.00 0.00 C ATOM 414 C ARG A 31 8.525 -3.066 -2.314 1.00 0.00 C ATOM 415 O ARG A 31 8.367 -3.239 -3.506 1.00 0.00 O ATOM 416 CB ARG A 31 10.933 -2.595 -2.787 1.00 0.00 C ATOM 417 CG ARG A 31 11.766 -1.312 -2.844 1.00 0.00 C ATOM 418 CD ARG A 31 12.420 -1.066 -1.483 1.00 0.00 C ATOM 419 NE ARG A 31 13.282 -2.229 -1.131 1.00 0.00 N ATOM 420 CZ ARG A 31 13.964 -2.225 -0.018 1.00 0.00 C ATOM 421 NH1 ARG A 31 13.783 -1.275 0.861 1.00 0.00 N ATOM 422 NH2 ARG A 31 14.831 -3.172 0.215 1.00 0.00 N ATOM 0 H ARG A 31 10.189 -2.505 0.333 1.00 0.00 H new ATOM 0 HA ARG A 31 9.633 -1.370 -1.582 1.00 0.00 H new ATOM 0 HB2 ARG A 31 11.565 -3.439 -2.512 1.00 0.00 H new ATOM 0 HB3 ARG A 31 10.518 -2.815 -3.771 1.00 0.00 H new ATOM 0 HG2 ARG A 31 12.530 -1.396 -3.617 1.00 0.00 H new ATOM 0 HG3 ARG A 31 11.133 -0.467 -3.113 1.00 0.00 H new ATOM 0 HD2 ARG A 31 13.016 -0.154 -1.513 1.00 0.00 H new ATOM 0 HD3 ARG A 31 11.655 -0.922 -0.720 1.00 0.00 H new ATOM 0 HE ARG A 31 13.339 -3.029 -1.761 1.00 0.00 H new ATOM 0 HH11 ARG A 31 13.107 -0.533 0.678 1.00 0.00 H new ATOM 0 HH12 ARG A 31 14.318 -1.275 1.730 1.00 0.00 H new ATOM 0 HH21 ARG A 31 14.974 -3.913 -0.472 1.00 0.00 H new ATOM 0 HH22 ARG A 31 15.365 -3.172 1.084 1.00 0.00 H new ATOM 436 N LYS A 32 7.610 -3.416 -1.451 1.00 0.00 N ATOM 437 CA LYS A 32 6.340 -4.040 -1.921 1.00 0.00 C ATOM 438 C LYS A 32 5.155 -3.350 -1.243 1.00 0.00 C ATOM 439 O LYS A 32 5.285 -2.782 -0.176 1.00 0.00 O ATOM 440 CB LYS A 32 6.341 -5.528 -1.563 1.00 0.00 C ATOM 441 CG LYS A 32 5.306 -6.256 -2.420 1.00 0.00 C ATOM 442 CD LYS A 32 5.367 -7.757 -2.130 1.00 0.00 C ATOM 443 CE LYS A 32 4.081 -8.424 -2.622 1.00 0.00 C ATOM 444 NZ LYS A 32 2.974 -8.132 -1.668 1.00 0.00 N ATOM 0 H LYS A 32 7.687 -3.297 -0.441 1.00 0.00 H new ATOM 0 HA LYS A 32 6.255 -3.928 -3.002 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.331 -5.953 -1.729 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.111 -5.659 -0.506 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.308 -5.874 -2.206 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.498 -6.071 -3.477 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.231 -8.199 -2.626 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.491 -7.927 -1.061 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.825 -8.057 -3.616 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.227 -9.501 -2.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.199 -8.809 -1.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.325 -8.217 -0.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.624 -7.165 -1.827 1.00 0.00 H new ATOM 458 N CYS A 33 4.001 -3.390 -1.850 1.00 0.00 N ATOM 459 CA CYS A 33 2.817 -2.729 -1.232 1.00 0.00 C ATOM 460 C CYS A 33 1.638 -3.702 -1.193 1.00 0.00 C ATOM 461 O CYS A 33 1.346 -4.386 -2.154 1.00 0.00 O ATOM 462 CB CYS A 33 2.434 -1.495 -2.052 1.00 0.00 C ATOM 463 SG CYS A 33 1.069 -0.629 -1.236 1.00 0.00 S ATOM 0 H CYS A 33 3.827 -3.850 -2.744 1.00 0.00 H new ATOM 0 HA CYS A 33 3.066 -2.428 -0.214 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.292 -0.831 -2.152 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.141 -1.791 -3.059 1.00 0.00 H new ATOM 468 N LYS A 34 0.951 -3.759 -0.085 1.00 0.00 N ATOM 469 CA LYS A 34 -0.220 -4.670 0.033 1.00 0.00 C ATOM 470 C LYS A 34 -1.378 -3.893 0.659 1.00 0.00 C ATOM 471 O LYS A 34 -1.342 -3.533 1.819 1.00 0.00 O ATOM 472 CB LYS A 34 0.140 -5.864 0.919 1.00 0.00 C ATOM 473 CG LYS A 34 -0.588 -7.111 0.415 1.00 0.00 C ATOM 474 CD LYS A 34 -0.557 -8.191 1.497 1.00 0.00 C ATOM 475 CE LYS A 34 0.094 -9.457 0.937 1.00 0.00 C ATOM 476 NZ LYS A 34 1.333 -9.765 1.707 1.00 0.00 N ATOM 0 H LYS A 34 1.153 -3.209 0.750 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.507 -5.038 -0.952 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.217 -6.029 0.906 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -0.139 -5.660 1.953 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -1.619 -6.865 0.161 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -0.114 -7.479 -0.495 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.000 -7.836 2.364 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -1.569 -8.410 1.836 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -0.602 -10.294 0.999 1.00 0.00 H new ATOM 0 HE3 LYS A 34 0.334 -9.319 -0.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 1.774 -10.626 1.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 1.998 -8.970 1.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 1.092 -9.914 2.708 1.00 0.00 H new ATOM 490 N CYS A 35 -2.395 -3.614 -0.106 1.00 0.00 N ATOM 491 CA CYS A 35 -3.544 -2.840 0.437 1.00 0.00 C ATOM 492 C CYS A 35 -4.445 -3.742 1.282 1.00 0.00 C ATOM 493 O CYS A 35 -4.417 -4.951 1.168 1.00 0.00 O ATOM 494 CB CYS A 35 -4.356 -2.263 -0.722 1.00 0.00 C ATOM 495 SG CYS A 35 -3.272 -1.276 -1.782 1.00 0.00 S ATOM 0 H CYS A 35 -2.480 -3.889 -1.085 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.161 -2.035 1.064 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.811 -3.069 -1.298 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -5.169 -1.646 -0.339 1.00 0.00 H new ATOM 500 N PHE A 36 -5.251 -3.151 2.120 1.00 0.00 N ATOM 501 CA PHE A 36 -6.172 -3.951 2.972 1.00 0.00 C ATOM 502 C PHE A 36 -7.566 -3.930 2.344 1.00 0.00 C ATOM 503 O PHE A 36 -8.534 -3.545 2.969 1.00 0.00 O ATOM 504 CB PHE A 36 -6.235 -3.338 4.373 1.00 0.00 C ATOM 505 CG PHE A 36 -5.192 -3.982 5.253 1.00 0.00 C ATOM 506 CD1 PHE A 36 -5.311 -5.330 5.607 1.00 0.00 C ATOM 507 CD2 PHE A 36 -4.105 -3.230 5.714 1.00 0.00 C ATOM 508 CE1 PHE A 36 -4.343 -5.928 6.423 1.00 0.00 C ATOM 509 CE2 PHE A 36 -3.138 -3.826 6.530 1.00 0.00 C ATOM 510 CZ PHE A 36 -3.257 -5.175 6.884 1.00 0.00 C ATOM 0 H PHE A 36 -5.311 -2.141 2.251 1.00 0.00 H new ATOM 0 HA PHE A 36 -5.812 -4.977 3.045 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -6.066 -2.263 4.319 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -7.227 -3.484 4.801 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -6.150 -5.910 5.251 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -4.013 -2.190 5.440 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -4.434 -6.969 6.696 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -2.300 -3.246 6.887 1.00 0.00 H new ATOM 0 HZ PHE A 36 -2.510 -5.635 7.514 1.00 0.00 H new