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 -60:sc= -0.647 USER MOD Set 1.2: A 9 ASN : amide:sc= -6.3! C(o=-6.9!,f=-5.9!) USER MOD Single : A 6 SER OG : rot 180:sc= 0.0322 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -0.566 K(o=-0.57,f=-2.1!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -1.19 X(o=-1.2,f=-1.1) USER MOD Single : A 18 LYS NZ :NH3+ 144:sc= -0.0654 (180deg=-0.602) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot -67:sc= 1 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0602 K(o=-0.06,f=-4.9!) 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= -4.54! C(o=-4.5!,f=-4.5!) 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 5.241 -0.604 -6.963 1.00 0.00 N ATOM 18 CA ILE A 5 5.486 0.831 -6.648 1.00 0.00 C ATOM 19 C ILE A 5 6.516 0.944 -5.525 1.00 0.00 C ATOM 20 O ILE A 5 6.764 0.006 -4.794 1.00 0.00 O ATOM 21 CB ILE A 5 4.182 1.488 -6.190 1.00 0.00 C ATOM 22 CG1 ILE A 5 3.003 0.891 -6.961 1.00 0.00 C ATOM 23 CG2 ILE A 5 4.250 2.993 -6.447 1.00 0.00 C ATOM 24 CD1 ILE A 5 1.692 1.420 -6.375 1.00 0.00 C ATOM 0 HA ILE A 5 5.858 1.331 -7.542 1.00 0.00 H new ATOM 0 HB ILE A 5 4.044 1.307 -5.124 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.074 1.153 -8.017 1.00 0.00 H new ATOM 0 HG13 ILE A 5 3.028 -0.197 -6.901 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.321 3.460 -6.121 1.00 0.00 H new ATOM 0 HG22 ILE A 5 5.085 3.420 -5.892 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.392 3.174 -7.512 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.851 0.996 -6.923 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.622 1.135 -5.325 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.668 2.507 -6.459 1.00 0.00 H new ATOM 36 N SER A 6 7.109 2.096 -5.377 1.00 0.00 N ATOM 37 CA SER A 6 8.114 2.290 -4.297 1.00 0.00 C ATOM 38 C SER A 6 7.462 3.073 -3.157 1.00 0.00 C ATOM 39 O SER A 6 6.955 4.159 -3.355 1.00 0.00 O ATOM 40 CB SER A 6 9.306 3.076 -4.844 1.00 0.00 C ATOM 41 OG SER A 6 8.847 4.010 -5.813 1.00 0.00 O ATOM 0 H SER A 6 6.939 2.915 -5.961 1.00 0.00 H new ATOM 0 HA SER A 6 8.462 1.323 -3.932 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.816 3.596 -4.033 1.00 0.00 H new ATOM 0 HB3 SER A 6 10.030 2.396 -5.292 1.00 0.00 H new ATOM 0 HG SER A 6 9.608 4.517 -6.165 1.00 0.00 H new ATOM 47 N CYS A 7 7.454 2.534 -1.969 1.00 0.00 N ATOM 48 CA CYS A 7 6.812 3.261 -0.839 1.00 0.00 C ATOM 49 C CYS A 7 7.736 3.292 0.369 1.00 0.00 C ATOM 50 O CYS A 7 7.875 4.298 1.034 1.00 0.00 O ATOM 51 CB CYS A 7 5.510 2.556 -0.454 1.00 0.00 C ATOM 52 SG CYS A 7 5.807 0.778 -0.290 1.00 0.00 S ATOM 0 H CYS A 7 7.861 1.629 -1.733 1.00 0.00 H new ATOM 0 HA CYS A 7 6.606 4.284 -1.155 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.130 2.959 0.485 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.748 2.739 -1.211 1.00 0.00 H new ATOM 57 N THR A 8 8.350 2.194 0.671 1.00 0.00 N ATOM 58 CA THR A 8 9.246 2.153 1.859 1.00 0.00 C ATOM 59 C THR A 8 8.433 2.582 3.082 1.00 0.00 C ATOM 60 O THR A 8 8.970 2.990 4.092 1.00 0.00 O ATOM 61 CB THR A 8 10.417 3.116 1.653 1.00 0.00 C ATOM 62 OG1 THR A 8 10.006 4.439 1.969 1.00 0.00 O ATOM 63 CG2 THR A 8 10.875 3.057 0.195 1.00 0.00 C ATOM 0 H THR A 8 8.274 1.320 0.151 1.00 0.00 H new ATOM 0 HA THR A 8 9.641 1.147 2.002 1.00 0.00 H new ATOM 0 HB THR A 8 11.242 2.829 2.305 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.268 4.702 1.380 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.709 3.743 0.048 1.00 0.00 H new ATOM 0 HG22 THR A 8 11.192 2.042 -0.046 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.050 3.344 -0.457 1.00 0.00 H new ATOM 71 N ASN A 9 7.131 2.495 2.983 1.00 0.00 N ATOM 72 CA ASN A 9 6.252 2.896 4.114 1.00 0.00 C ATOM 73 C ASN A 9 4.790 2.806 3.656 1.00 0.00 C ATOM 74 O ASN A 9 4.521 2.713 2.475 1.00 0.00 O ATOM 75 CB ASN A 9 6.576 4.336 4.524 1.00 0.00 C ATOM 76 CG ASN A 9 6.964 5.144 3.284 1.00 0.00 C ATOM 77 OD1 ASN A 9 6.197 5.245 2.348 1.00 0.00 O ATOM 78 ND2 ASN A 9 8.129 5.729 3.240 1.00 0.00 N ATOM 0 H ASN A 9 6.638 2.159 2.156 1.00 0.00 H new ATOM 0 HA ASN A 9 6.414 2.237 4.967 1.00 0.00 H new ATOM 0 HB2 ASN A 9 5.713 4.790 5.011 1.00 0.00 H new ATOM 0 HB3 ASN A 9 7.392 4.345 5.247 1.00 0.00 H new ATOM 0 HD21 ASN A 9 8.396 6.272 2.419 1.00 0.00 H new ATOM 0 HD22 ASN A 9 8.773 5.644 4.027 1.00 0.00 H new ATOM 85 N PRO A 10 3.888 2.835 4.602 1.00 0.00 N ATOM 86 CA PRO A 10 2.441 2.756 4.323 1.00 0.00 C ATOM 87 C PRO A 10 1.912 4.091 3.790 1.00 0.00 C ATOM 88 O PRO A 10 0.945 4.139 3.057 1.00 0.00 O ATOM 89 CB PRO A 10 1.829 2.435 5.688 1.00 0.00 C ATOM 90 CG PRO A 10 2.861 2.888 6.748 1.00 0.00 C ATOM 91 CD PRO A 10 4.224 2.951 6.036 1.00 0.00 C ATOM 0 HA PRO A 10 2.197 2.014 3.563 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.881 2.957 5.821 1.00 0.00 H new ATOM 0 HB3 PRO A 10 1.621 1.369 5.779 1.00 0.00 H new ATOM 0 HG2 PRO A 10 2.593 3.862 7.158 1.00 0.00 H new ATOM 0 HG3 PRO A 10 2.892 2.188 7.583 1.00 0.00 H new ATOM 0 HD2 PRO A 10 4.742 3.886 6.249 1.00 0.00 H new ATOM 0 HD3 PRO A 10 4.880 2.142 6.358 1.00 0.00 H new ATOM 99 N LYS A 11 2.533 5.173 4.159 1.00 0.00 N ATOM 100 CA LYS A 11 2.067 6.509 3.687 1.00 0.00 C ATOM 101 C LYS A 11 1.830 6.476 2.173 1.00 0.00 C ATOM 102 O LYS A 11 1.043 7.235 1.644 1.00 0.00 O ATOM 103 CB LYS A 11 3.129 7.562 4.012 1.00 0.00 C ATOM 104 CG LYS A 11 3.561 7.416 5.472 1.00 0.00 C ATOM 105 CD LYS A 11 3.646 8.800 6.120 1.00 0.00 C ATOM 106 CE LYS A 11 2.253 9.232 6.583 1.00 0.00 C ATOM 107 NZ LYS A 11 2.191 10.719 6.659 1.00 0.00 N ATOM 0 H LYS A 11 3.349 5.192 4.771 1.00 0.00 H new ATOM 0 HA LYS A 11 1.133 6.760 4.190 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.989 7.442 3.353 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.731 8.562 3.838 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.849 6.793 6.013 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.528 6.916 5.528 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.331 8.775 6.967 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.045 9.523 5.408 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.497 8.861 5.891 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.032 8.798 7.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.244 11.011 6.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.902 11.062 7.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.384 11.123 5.720 1.00 0.00 H new ATOM 121 N GLN A 12 2.509 5.612 1.471 1.00 0.00 N ATOM 122 CA GLN A 12 2.319 5.546 -0.010 1.00 0.00 C ATOM 123 C GLN A 12 1.150 4.616 -0.346 1.00 0.00 C ATOM 124 O GLN A 12 0.376 4.876 -1.249 1.00 0.00 O ATOM 125 CB GLN A 12 3.595 5.012 -0.664 1.00 0.00 C ATOM 126 CG GLN A 12 4.486 6.184 -1.084 1.00 0.00 C ATOM 127 CD GLN A 12 4.712 6.143 -2.597 1.00 0.00 C ATOM 128 OE1 GLN A 12 3.912 5.593 -3.327 1.00 0.00 O ATOM 129 NE2 GLN A 12 5.777 6.703 -3.100 1.00 0.00 N ATOM 0 H GLN A 12 3.185 4.951 1.854 1.00 0.00 H new ATOM 0 HA GLN A 12 2.102 6.546 -0.387 1.00 0.00 H new ATOM 0 HB2 GLN A 12 4.130 4.367 0.033 1.00 0.00 H new ATOM 0 HB3 GLN A 12 3.343 4.404 -1.533 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.019 7.128 -0.802 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.442 6.132 -0.562 1.00 0.00 H new ATOM 0 HE21 GLN A 12 6.448 7.165 -2.487 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.938 6.679 -4.107 1.00 0.00 H new ATOM 138 N CYS A 13 1.014 3.533 0.369 1.00 0.00 N ATOM 139 CA CYS A 13 -0.106 2.594 0.082 1.00 0.00 C ATOM 140 C CYS A 13 -1.383 3.106 0.749 1.00 0.00 C ATOM 141 O CYS A 13 -2.443 2.531 0.601 1.00 0.00 O ATOM 142 CB CYS A 13 0.237 1.204 0.622 1.00 0.00 C ATOM 143 SG CYS A 13 1.746 0.604 -0.179 1.00 0.00 S ATOM 0 H CYS A 13 1.627 3.259 1.136 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.261 2.532 -0.995 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.377 1.246 1.702 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.586 0.515 0.434 1.00 0.00 H new ATOM 148 N TYR A 14 -1.297 4.186 1.477 1.00 0.00 N ATOM 149 CA TYR A 14 -2.504 4.730 2.140 1.00 0.00 C ATOM 150 C TYR A 14 -3.410 5.363 1.077 1.00 0.00 C ATOM 151 O TYR A 14 -4.570 5.015 0.974 1.00 0.00 O ATOM 152 CB TYR A 14 -2.082 5.770 3.179 1.00 0.00 C ATOM 153 CG TYR A 14 -2.116 5.149 4.553 1.00 0.00 C ATOM 154 CD1 TYR A 14 -3.340 4.836 5.152 1.00 0.00 C ATOM 155 CD2 TYR A 14 -0.918 4.883 5.228 1.00 0.00 C ATOM 156 CE1 TYR A 14 -3.368 4.257 6.427 1.00 0.00 C ATOM 157 CE2 TYR A 14 -0.946 4.305 6.502 1.00 0.00 C ATOM 158 CZ TYR A 14 -2.171 3.992 7.102 1.00 0.00 C ATOM 159 OH TYR A 14 -2.198 3.422 8.358 1.00 0.00 O ATOM 0 H TYR A 14 -0.438 4.712 1.638 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.052 3.935 2.646 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.079 6.135 2.958 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -2.750 6.630 3.140 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -4.264 5.041 4.632 1.00 0.00 H new ATOM 0 HD2 TYR A 14 0.028 5.124 4.765 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -4.314 4.015 6.889 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -0.022 4.100 7.022 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.281 3.304 8.684 1.00 0.00 H new ATOM 169 N PRO A 15 -2.847 6.255 0.299 1.00 0.00 N ATOM 170 CA PRO A 15 -3.577 6.926 -0.788 1.00 0.00 C ATOM 171 C PRO A 15 -3.726 6.003 -2.001 1.00 0.00 C ATOM 172 O PRO A 15 -4.771 5.931 -2.614 1.00 0.00 O ATOM 173 CB PRO A 15 -2.707 8.140 -1.116 1.00 0.00 C ATOM 174 CG PRO A 15 -1.290 7.849 -0.568 1.00 0.00 C ATOM 175 CD PRO A 15 -1.435 6.681 0.429 1.00 0.00 C ATOM 0 HA PRO A 15 -4.593 7.204 -0.507 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.676 8.311 -2.192 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -3.118 9.042 -0.661 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.608 7.586 -1.377 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -0.876 8.729 -0.076 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -0.751 5.867 0.189 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -1.208 6.998 1.447 1.00 0.00 H new ATOM 183 N HIS A 16 -2.693 5.293 -2.349 1.00 0.00 N ATOM 184 CA HIS A 16 -2.780 4.374 -3.516 1.00 0.00 C ATOM 185 C HIS A 16 -3.897 3.355 -3.272 1.00 0.00 C ATOM 186 O HIS A 16 -4.742 3.133 -4.115 1.00 0.00 O ATOM 187 CB HIS A 16 -1.447 3.642 -3.689 1.00 0.00 C ATOM 188 CG HIS A 16 -1.618 2.511 -4.665 1.00 0.00 C ATOM 189 ND1 HIS A 16 -2.406 2.628 -5.799 1.00 0.00 N ATOM 190 CD2 HIS A 16 -1.116 1.234 -4.688 1.00 0.00 C ATOM 191 CE1 HIS A 16 -2.355 1.452 -6.451 1.00 0.00 C ATOM 192 NE2 HIS A 16 -1.583 0.567 -5.817 1.00 0.00 N ATOM 0 H HIS A 16 -1.790 5.309 -1.875 1.00 0.00 H new ATOM 0 HA HIS A 16 -2.997 4.945 -4.418 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -0.684 4.333 -4.047 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -1.103 3.258 -2.728 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -0.458 0.811 -3.943 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -2.876 1.249 -7.375 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -1.379 -0.392 -6.099 1.00 0.00 H new ATOM 200 N CYS A 17 -3.908 2.737 -2.123 1.00 0.00 N ATOM 201 CA CYS A 17 -4.972 1.736 -1.828 1.00 0.00 C ATOM 202 C CYS A 17 -6.306 2.460 -1.623 1.00 0.00 C ATOM 203 O CYS A 17 -7.364 1.920 -1.877 1.00 0.00 O ATOM 204 CB CYS A 17 -4.610 0.961 -0.558 1.00 0.00 C ATOM 205 SG CYS A 17 -3.227 -0.155 -0.906 1.00 0.00 S ATOM 0 H CYS A 17 -3.228 2.881 -1.377 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.059 1.040 -2.662 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.341 1.654 0.239 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.471 0.392 -0.208 1.00 0.00 H new ATOM 210 N LYS A 18 -6.260 3.683 -1.167 1.00 0.00 N ATOM 211 CA LYS A 18 -7.517 4.451 -0.944 1.00 0.00 C ATOM 212 C LYS A 18 -8.398 4.371 -2.195 1.00 0.00 C ATOM 213 O LYS A 18 -9.600 4.534 -2.128 1.00 0.00 O ATOM 214 CB LYS A 18 -7.161 5.915 -0.642 1.00 0.00 C ATOM 215 CG LYS A 18 -8.383 6.820 -0.847 1.00 0.00 C ATOM 216 CD LYS A 18 -9.391 6.590 0.280 1.00 0.00 C ATOM 217 CE LYS A 18 -10.509 7.630 0.178 1.00 0.00 C ATOM 218 NZ LYS A 18 -11.130 7.556 -1.175 1.00 0.00 N ATOM 0 H LYS A 18 -5.402 4.184 -0.939 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.065 4.029 -0.101 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.804 6.004 0.384 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.348 6.239 -1.292 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -8.074 7.865 -0.864 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -8.846 6.609 -1.811 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.807 5.585 0.212 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -8.895 6.666 1.248 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.261 7.449 0.946 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.109 8.629 0.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -12.151 7.736 -1.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.698 8.271 -1.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.974 6.610 -1.577 1.00 0.00 H new ATOM 232 N LYS A 19 -7.814 4.126 -3.337 1.00 0.00 N ATOM 233 CA LYS A 19 -8.629 4.046 -4.583 1.00 0.00 C ATOM 234 C LYS A 19 -8.650 2.607 -5.105 1.00 0.00 C ATOM 235 O LYS A 19 -9.514 2.231 -5.873 1.00 0.00 O ATOM 236 CB LYS A 19 -8.028 4.966 -5.648 1.00 0.00 C ATOM 237 CG LYS A 19 -7.685 6.320 -5.021 1.00 0.00 C ATOM 238 CD LYS A 19 -8.532 7.417 -5.671 1.00 0.00 C ATOM 239 CE LYS A 19 -7.642 8.293 -6.554 1.00 0.00 C ATOM 240 NZ LYS A 19 -7.373 9.587 -5.865 1.00 0.00 N ATOM 0 H LYS A 19 -6.812 3.978 -3.461 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.649 4.360 -4.361 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.132 4.512 -6.072 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -8.734 5.101 -6.467 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.870 6.292 -3.947 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.625 6.537 -5.156 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.328 6.971 -6.267 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.011 8.024 -4.903 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -6.704 7.780 -6.765 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.129 8.474 -7.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.768 10.181 -6.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -8.272 10.078 -5.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.891 9.406 -4.961 1.00 0.00 H new ATOM 254 N GLU A 20 -7.709 1.798 -4.701 1.00 0.00 N ATOM 255 CA GLU A 20 -7.684 0.390 -5.183 1.00 0.00 C ATOM 256 C GLU A 20 -8.861 -0.380 -4.581 1.00 0.00 C ATOM 257 O GLU A 20 -9.701 -0.902 -5.287 1.00 0.00 O ATOM 258 CB GLU A 20 -6.371 -0.273 -4.758 1.00 0.00 C ATOM 259 CG GLU A 20 -5.236 0.217 -5.662 1.00 0.00 C ATOM 260 CD GLU A 20 -5.410 -0.371 -7.064 1.00 0.00 C ATOM 261 OE1 GLU A 20 -6.362 -1.108 -7.262 1.00 0.00 O ATOM 262 OE2 GLU A 20 -4.589 -0.073 -7.915 1.00 0.00 O ATOM 0 H GLU A 20 -6.958 2.052 -4.059 1.00 0.00 H new ATOM 0 HA GLU A 20 -7.762 0.379 -6.270 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.151 -0.034 -3.718 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.461 -1.357 -4.824 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.239 1.306 -5.710 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.273 -0.081 -5.248 1.00 0.00 H new ATOM 269 N THR A 21 -8.929 -0.458 -3.280 1.00 0.00 N ATOM 270 CA THR A 21 -10.051 -1.196 -2.637 1.00 0.00 C ATOM 271 C THR A 21 -10.768 -0.275 -1.648 1.00 0.00 C ATOM 272 O THR A 21 -11.281 -0.711 -0.638 1.00 0.00 O ATOM 273 CB THR A 21 -9.499 -2.413 -1.891 1.00 0.00 C ATOM 274 OG1 THR A 21 -10.492 -2.913 -1.007 1.00 0.00 O ATOM 275 CG2 THR A 21 -8.261 -2.004 -1.094 1.00 0.00 C ATOM 0 H THR A 21 -8.256 -0.043 -2.636 1.00 0.00 H new ATOM 0 HA THR A 21 -10.754 -1.526 -3.402 1.00 0.00 H new ATOM 0 HB THR A 21 -9.227 -3.188 -2.607 1.00 0.00 H new ATOM 0 HG1 THR A 21 -10.658 -2.258 -0.297 1.00 0.00 H new ATOM 0 HG21 THR A 21 -7.868 -2.871 -0.563 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.501 -1.620 -1.774 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.530 -1.229 -0.376 1.00 0.00 H new ATOM 283 N GLY A 22 -10.812 0.998 -1.934 1.00 0.00 N ATOM 284 CA GLY A 22 -11.498 1.946 -1.017 1.00 0.00 C ATOM 285 C GLY A 22 -10.666 2.136 0.253 1.00 0.00 C ATOM 286 O GLY A 22 -9.909 3.079 0.376 1.00 0.00 O ATOM 0 H GLY A 22 -10.401 1.421 -2.766 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.643 2.905 -1.514 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.487 1.566 -0.761 1.00 0.00 H new ATOM 290 N TYR A 23 -10.801 1.250 1.202 1.00 0.00 N ATOM 291 CA TYR A 23 -10.019 1.385 2.464 1.00 0.00 C ATOM 292 C TYR A 23 -8.568 1.755 2.127 1.00 0.00 C ATOM 293 O TYR A 23 -7.937 1.094 1.327 1.00 0.00 O ATOM 294 CB TYR A 23 -10.043 0.053 3.220 1.00 0.00 C ATOM 295 CG TYR A 23 -11.341 -0.080 3.987 1.00 0.00 C ATOM 296 CD1 TYR A 23 -12.448 0.709 3.647 1.00 0.00 C ATOM 297 CD2 TYR A 23 -11.438 -1.000 5.041 1.00 0.00 C ATOM 298 CE1 TYR A 23 -13.647 0.581 4.359 1.00 0.00 C ATOM 299 CE2 TYR A 23 -12.637 -1.128 5.752 1.00 0.00 C ATOM 300 CZ TYR A 23 -13.742 -0.338 5.411 1.00 0.00 C ATOM 301 OH TYR A 23 -14.924 -0.465 6.113 1.00 0.00 O ATOM 0 H TYR A 23 -11.418 0.439 1.158 1.00 0.00 H new ATOM 0 HA TYR A 23 -10.459 2.165 3.085 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -9.938 -0.775 2.519 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -9.198 -0.001 3.906 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -12.376 1.417 2.835 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -10.587 -1.610 5.304 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -14.499 1.191 4.097 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -12.710 -1.836 6.564 1.00 0.00 H new ATOM 0 HH TYR A 23 -14.820 -1.147 6.809 1.00 0.00 H new ATOM 311 N PRO A 24 -8.078 2.802 2.746 1.00 0.00 N ATOM 312 CA PRO A 24 -6.701 3.281 2.526 1.00 0.00 C ATOM 313 C PRO A 24 -5.707 2.419 3.309 1.00 0.00 C ATOM 314 O PRO A 24 -4.521 2.425 3.044 1.00 0.00 O ATOM 315 CB PRO A 24 -6.726 4.709 3.073 1.00 0.00 C ATOM 316 CG PRO A 24 -7.906 4.774 4.071 1.00 0.00 C ATOM 317 CD PRO A 24 -8.847 3.608 3.717 1.00 0.00 C ATOM 0 HA PRO A 24 -6.392 3.234 1.482 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -5.785 4.952 3.567 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -6.859 5.431 2.267 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -7.550 4.687 5.098 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -8.426 5.729 3.994 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -9.108 3.025 4.600 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.781 3.967 3.285 1.00 0.00 H new ATOM 325 N ASN A 25 -6.182 1.681 4.274 1.00 0.00 N ATOM 326 CA ASN A 25 -5.266 0.822 5.078 1.00 0.00 C ATOM 327 C ASN A 25 -4.404 -0.026 4.140 1.00 0.00 C ATOM 328 O ASN A 25 -4.904 -0.729 3.285 1.00 0.00 O ATOM 329 CB ASN A 25 -6.090 -0.097 5.982 1.00 0.00 C ATOM 330 CG ASN A 25 -6.939 0.747 6.935 1.00 0.00 C ATOM 331 OD1 ASN A 25 -7.633 1.650 6.513 1.00 0.00 O ATOM 332 ND2 ASN A 25 -6.912 0.488 8.214 1.00 0.00 N ATOM 0 H ASN A 25 -7.165 1.635 4.541 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.623 1.454 5.691 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -6.732 -0.738 5.378 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.430 -0.752 6.550 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -7.474 1.044 8.859 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -6.329 -0.270 8.569 1.00 0.00 H new ATOM 339 N ALA A 26 -3.110 0.033 4.299 1.00 0.00 N ATOM 340 CA ALA A 26 -2.210 -0.769 3.425 1.00 0.00 C ATOM 341 C ALA A 26 -0.812 -0.817 4.049 1.00 0.00 C ATOM 342 O ALA A 26 -0.492 -0.047 4.932 1.00 0.00 O ATOM 343 CB ALA A 26 -2.130 -0.121 2.040 1.00 0.00 C ATOM 0 H ALA A 26 -2.637 0.604 4.999 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.602 -1.781 3.327 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.471 -0.709 1.401 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.126 -0.083 1.598 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.736 0.891 2.134 1.00 0.00 H new ATOM 349 N LYS A 27 0.021 -1.716 3.600 1.00 0.00 N ATOM 350 CA LYS A 27 1.395 -1.808 4.174 1.00 0.00 C ATOM 351 C LYS A 27 2.412 -1.987 3.044 1.00 0.00 C ATOM 352 O LYS A 27 2.062 -2.019 1.882 1.00 0.00 O ATOM 353 CB LYS A 27 1.469 -3.007 5.124 1.00 0.00 C ATOM 354 CG LYS A 27 0.855 -2.627 6.474 1.00 0.00 C ATOM 355 CD LYS A 27 1.272 -3.651 7.532 1.00 0.00 C ATOM 356 CE LYS A 27 2.701 -3.355 7.995 1.00 0.00 C ATOM 357 NZ LYS A 27 2.915 -3.933 9.353 1.00 0.00 N ATOM 0 H LYS A 27 -0.189 -2.389 2.863 1.00 0.00 H new ATOM 0 HA LYS A 27 1.622 -0.894 4.722 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.937 -3.857 4.697 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.506 -3.315 5.258 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.185 -1.630 6.768 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.232 -2.593 6.394 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.588 -3.612 8.380 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.213 -4.659 7.121 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.417 -3.778 7.291 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.872 -2.279 8.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.886 -3.732 9.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.240 -3.509 10.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.769 -4.962 9.319 1.00 0.00 H new ATOM 371 N CYS A 28 3.671 -2.100 3.375 1.00 0.00 N ATOM 372 CA CYS A 28 4.708 -2.274 2.318 1.00 0.00 C ATOM 373 C CYS A 28 5.660 -3.406 2.713 1.00 0.00 C ATOM 374 O CYS A 28 5.909 -3.643 3.878 1.00 0.00 O ATOM 375 CB CYS A 28 5.506 -0.976 2.164 1.00 0.00 C ATOM 376 SG CYS A 28 4.549 0.207 1.185 1.00 0.00 S ATOM 0 H CYS A 28 4.025 -2.079 4.331 1.00 0.00 H new ATOM 0 HA CYS A 28 4.221 -2.519 1.374 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.730 -0.556 3.144 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.460 -1.179 1.678 1.00 0.00 H new ATOM 381 N MET A 29 6.194 -4.108 1.749 1.00 0.00 N ATOM 382 CA MET A 29 7.129 -5.222 2.069 1.00 0.00 C ATOM 383 C MET A 29 8.337 -5.165 1.131 1.00 0.00 C ATOM 384 O MET A 29 8.261 -5.545 -0.018 1.00 0.00 O ATOM 385 CB MET A 29 6.410 -6.559 1.889 1.00 0.00 C ATOM 386 CG MET A 29 5.921 -7.063 3.249 1.00 0.00 C ATOM 387 SD MET A 29 7.341 -7.582 4.246 1.00 0.00 S ATOM 388 CE MET A 29 6.516 -8.930 5.130 1.00 0.00 C ATOM 0 H MET A 29 6.022 -3.957 0.755 1.00 0.00 H new ATOM 0 HA MET A 29 7.466 -5.125 3.101 1.00 0.00 H new ATOM 0 HB2 MET A 29 5.567 -6.442 1.208 1.00 0.00 H new ATOM 0 HB3 MET A 29 7.084 -7.289 1.440 1.00 0.00 H new ATOM 0 HG2 MET A 29 5.370 -6.276 3.764 1.00 0.00 H new ATOM 0 HG3 MET A 29 5.233 -7.898 3.114 1.00 0.00 H new ATOM 0 HE1 MET A 29 7.221 -9.401 5.815 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.673 -8.532 5.695 1.00 0.00 H new ATOM 0 HE3 MET A 29 6.157 -9.669 4.414 1.00 0.00 H new ATOM 398 N ASN A 30 9.454 -4.698 1.618 1.00 0.00 N ATOM 399 CA ASN A 30 10.678 -4.618 0.765 1.00 0.00 C ATOM 400 C ASN A 30 10.315 -4.142 -0.646 1.00 0.00 C ATOM 401 O ASN A 30 10.204 -4.926 -1.568 1.00 0.00 O ATOM 402 CB ASN A 30 11.342 -5.997 0.684 1.00 0.00 C ATOM 403 CG ASN A 30 10.275 -7.079 0.504 1.00 0.00 C ATOM 404 OD1 ASN A 30 9.793 -7.296 -0.589 1.00 0.00 O ATOM 405 ND2 ASN A 30 9.883 -7.771 1.539 1.00 0.00 N ATOM 0 H ASN A 30 9.574 -4.366 2.575 1.00 0.00 H new ATOM 0 HA ASN A 30 11.370 -3.904 1.212 1.00 0.00 H new ATOM 0 HB2 ASN A 30 12.044 -6.024 -0.150 1.00 0.00 H new ATOM 0 HB3 ASN A 30 11.916 -6.188 1.591 1.00 0.00 H new ATOM 0 HD21 ASN A 30 9.172 -8.494 1.429 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.288 -7.589 2.457 1.00 0.00 H new ATOM 412 N ARG A 31 10.150 -2.859 -0.820 1.00 0.00 N ATOM 413 CA ARG A 31 9.815 -2.318 -2.171 1.00 0.00 C ATOM 414 C ARG A 31 8.506 -2.926 -2.685 1.00 0.00 C ATOM 415 O ARG A 31 8.239 -2.926 -3.870 1.00 0.00 O ATOM 416 CB ARG A 31 10.950 -2.652 -3.142 1.00 0.00 C ATOM 417 CG ARG A 31 12.103 -1.667 -2.937 1.00 0.00 C ATOM 418 CD ARG A 31 12.666 -1.247 -4.295 1.00 0.00 C ATOM 419 NE ARG A 31 14.116 -1.580 -4.356 1.00 0.00 N ATOM 420 CZ ARG A 31 14.980 -0.671 -4.715 1.00 0.00 C ATOM 421 NH1 ARG A 31 14.936 -0.167 -5.917 1.00 0.00 N ATOM 422 NH2 ARG A 31 15.888 -0.265 -3.870 1.00 0.00 N ATOM 0 H ARG A 31 10.233 -2.159 -0.083 1.00 0.00 H new ATOM 0 HA ARG A 31 9.692 -1.237 -2.099 1.00 0.00 H new ATOM 0 HB2 ARG A 31 11.296 -3.672 -2.977 1.00 0.00 H new ATOM 0 HB3 ARG A 31 10.591 -2.599 -4.170 1.00 0.00 H new ATOM 0 HG2 ARG A 31 11.754 -0.791 -2.390 1.00 0.00 H new ATOM 0 HG3 ARG A 31 12.886 -2.128 -2.334 1.00 0.00 H new ATOM 0 HD2 ARG A 31 12.131 -1.757 -5.096 1.00 0.00 H new ATOM 0 HD3 ARG A 31 12.521 -0.177 -4.446 1.00 0.00 H new ATOM 0 HE ARG A 31 14.434 -2.519 -4.117 1.00 0.00 H new ATOM 0 HH11 ARG A 31 14.226 -0.484 -6.577 1.00 0.00 H new ATOM 0 HH12 ARG A 31 15.612 0.544 -6.197 1.00 0.00 H new ATOM 0 HH21 ARG A 31 15.922 -0.658 -2.930 1.00 0.00 H new ATOM 0 HH22 ARG A 31 16.564 0.446 -4.150 1.00 0.00 H new ATOM 436 N LYS A 32 7.684 -3.435 -1.810 1.00 0.00 N ATOM 437 CA LYS A 32 6.392 -4.028 -2.263 1.00 0.00 C ATOM 438 C LYS A 32 5.236 -3.277 -1.596 1.00 0.00 C ATOM 439 O LYS A 32 5.434 -2.522 -0.665 1.00 0.00 O ATOM 440 CB LYS A 32 6.341 -5.508 -1.870 1.00 0.00 C ATOM 441 CG LYS A 32 5.527 -6.289 -2.904 1.00 0.00 C ATOM 442 CD LYS A 32 4.859 -7.490 -2.228 1.00 0.00 C ATOM 443 CE LYS A 32 4.937 -8.706 -3.152 1.00 0.00 C ATOM 444 NZ LYS A 32 4.481 -9.921 -2.417 1.00 0.00 N ATOM 0 H LYS A 32 7.849 -3.467 -0.804 1.00 0.00 H new ATOM 0 HA LYS A 32 6.307 -3.943 -3.346 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.351 -5.913 -1.807 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.892 -5.617 -0.883 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.771 -5.643 -3.351 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.175 -6.627 -3.712 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.352 -7.708 -1.281 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.818 -7.260 -2.000 1.00 0.00 H new ATOM 0 HE2 LYS A 32 4.315 -8.547 -4.033 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.959 -8.843 -3.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.534 -10.748 -3.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 5.092 -10.076 -1.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.499 -9.788 -2.102 1.00 0.00 H new ATOM 458 N CYS A 33 4.033 -3.470 -2.064 1.00 0.00 N ATOM 459 CA CYS A 33 2.878 -2.757 -1.448 1.00 0.00 C ATOM 460 C CYS A 33 1.639 -3.653 -1.494 1.00 0.00 C ATOM 461 O CYS A 33 1.434 -4.403 -2.429 1.00 0.00 O ATOM 462 CB CYS A 33 2.602 -1.463 -2.218 1.00 0.00 C ATOM 463 SG CYS A 33 1.091 -0.693 -1.582 1.00 0.00 S ATOM 0 H CYS A 33 3.801 -4.087 -2.842 1.00 0.00 H new ATOM 0 HA CYS A 33 3.114 -2.517 -0.411 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.444 -0.778 -2.113 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.495 -1.676 -3.282 1.00 0.00 H new ATOM 468 N LYS A 34 0.810 -3.578 -0.490 1.00 0.00 N ATOM 469 CA LYS A 34 -0.418 -4.419 -0.466 1.00 0.00 C ATOM 470 C LYS A 34 -1.567 -3.615 0.147 1.00 0.00 C ATOM 471 O LYS A 34 -1.365 -2.803 1.025 1.00 0.00 O ATOM 472 CB LYS A 34 -0.160 -5.669 0.377 1.00 0.00 C ATOM 473 CG LYS A 34 0.447 -6.762 -0.504 1.00 0.00 C ATOM 474 CD LYS A 34 0.173 -8.131 0.119 1.00 0.00 C ATOM 475 CE LYS A 34 -1.296 -8.501 -0.089 1.00 0.00 C ATOM 476 NZ LYS A 34 -1.647 -9.656 0.784 1.00 0.00 N ATOM 0 H LYS A 34 0.931 -2.968 0.318 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.682 -4.715 -1.481 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.515 -5.433 1.199 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -1.092 -6.020 0.821 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.020 -6.715 -1.506 1.00 0.00 H new ATOM 0 HG3 LYS A 34 1.521 -6.606 -0.607 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.817 -8.884 -0.335 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.407 -8.111 1.183 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -1.933 -7.648 0.145 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -1.474 -8.755 -1.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -2.646 -9.907 0.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -1.047 -10.470 0.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -1.493 -9.398 1.780 1.00 0.00 H new ATOM 490 N CYS A 35 -2.770 -3.830 -0.312 1.00 0.00 N ATOM 491 CA CYS A 35 -3.921 -3.069 0.249 1.00 0.00 C ATOM 492 C CYS A 35 -4.662 -3.931 1.274 1.00 0.00 C ATOM 493 O CYS A 35 -4.497 -5.134 1.323 1.00 0.00 O ATOM 494 CB CYS A 35 -4.881 -2.689 -0.879 1.00 0.00 C ATOM 495 SG CYS A 35 -4.032 -1.607 -2.056 1.00 0.00 S ATOM 0 H CYS A 35 -3.004 -4.497 -1.048 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.550 -2.167 0.735 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -5.237 -3.586 -1.385 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -5.757 -2.184 -0.471 1.00 0.00 H new ATOM 500 N PHE A 36 -5.479 -3.324 2.091 1.00 0.00 N ATOM 501 CA PHE A 36 -6.235 -4.105 3.111 1.00 0.00 C ATOM 502 C PHE A 36 -7.737 -3.928 2.873 1.00 0.00 C ATOM 503 O PHE A 36 -8.447 -3.401 3.707 1.00 0.00 O ATOM 504 CB PHE A 36 -5.878 -3.597 4.510 1.00 0.00 C ATOM 505 CG PHE A 36 -4.669 -4.340 5.026 1.00 0.00 C ATOM 506 CD1 PHE A 36 -4.603 -5.734 4.908 1.00 0.00 C ATOM 507 CD2 PHE A 36 -3.616 -3.636 5.621 1.00 0.00 C ATOM 508 CE1 PHE A 36 -3.482 -6.423 5.385 1.00 0.00 C ATOM 509 CE2 PHE A 36 -2.495 -4.327 6.100 1.00 0.00 C ATOM 510 CZ PHE A 36 -2.428 -5.720 5.981 1.00 0.00 C ATOM 0 H PHE A 36 -5.656 -2.319 2.096 1.00 0.00 H new ATOM 0 HA PHE A 36 -5.974 -5.160 3.030 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -5.673 -2.527 4.478 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -6.721 -3.740 5.186 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -5.416 -6.277 4.449 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -3.667 -2.561 5.711 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -3.430 -7.498 5.293 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -1.683 -3.785 6.561 1.00 0.00 H new ATOM 0 HZ PHE A 36 -1.563 -6.253 6.349 1.00 0.00 H new