USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=11 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 Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.251 K(o=-0.25,f=-6.8!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN :FLIP amide:sc= -1.4 F(o=-2.5,f=-1.4) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HE2:sc= -4.4! X(o=-4.4!,f=-4.2) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.148) 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 :FLIP amide:sc= -0.193 F(o=-1.8,f=-0.19) USER MOD Single : A 27 LYS NZ :NH3+ -136:sc= 0 (180deg=-0.794) USER MOD Single : A 29 MET CE :methyl -118:sc= -0.562 (180deg=-3.24!) USER MOD Single : A 30 ASN : amide:sc= -0.741 X(o=-0.74,f=-0.81) 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 4.932 -0.301 -6.260 1.00 0.00 N ATOM 18 CA ILE A 5 5.292 0.854 -5.395 1.00 0.00 C ATOM 19 C ILE A 5 6.537 0.519 -4.568 1.00 0.00 C ATOM 20 O ILE A 5 6.978 -0.611 -4.515 1.00 0.00 O ATOM 21 CB ILE A 5 4.136 1.164 -4.454 1.00 0.00 C ATOM 22 CG1 ILE A 5 2.826 1.241 -5.242 1.00 0.00 C ATOM 23 CG2 ILE A 5 4.388 2.501 -3.763 1.00 0.00 C ATOM 24 CD1 ILE A 5 2.956 2.287 -6.350 1.00 0.00 C ATOM 0 HA ILE A 5 5.498 1.719 -6.025 1.00 0.00 H new ATOM 0 HB ILE A 5 4.061 0.372 -3.709 1.00 0.00 H new ATOM 0 HG12 ILE A 5 2.591 0.268 -5.672 1.00 0.00 H new ATOM 0 HG13 ILE A 5 2.004 1.502 -4.576 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.561 2.724 -3.089 1.00 0.00 H new ATOM 0 HG22 ILE A 5 5.316 2.447 -3.193 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.468 3.289 -4.512 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.023 2.341 -6.911 1.00 0.00 H new ATOM 0 HD12 ILE A 5 3.171 3.260 -5.908 1.00 0.00 H new ATOM 0 HD13 ILE A 5 3.767 2.006 -7.022 1.00 0.00 H new ATOM 36 N SER A 6 7.096 1.500 -3.913 1.00 0.00 N ATOM 37 CA SER A 6 8.306 1.260 -3.076 1.00 0.00 C ATOM 38 C SER A 6 8.163 2.045 -1.770 1.00 0.00 C ATOM 39 O SER A 6 8.549 3.195 -1.682 1.00 0.00 O ATOM 40 CB SER A 6 9.551 1.735 -3.826 1.00 0.00 C ATOM 41 OG SER A 6 9.684 0.992 -5.032 1.00 0.00 O ATOM 0 H SER A 6 6.764 2.464 -3.922 1.00 0.00 H new ATOM 0 HA SER A 6 8.404 0.196 -2.861 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.472 2.799 -4.048 1.00 0.00 H new ATOM 0 HB3 SER A 6 10.437 1.603 -3.204 1.00 0.00 H new ATOM 0 HG SER A 6 10.480 1.295 -5.517 1.00 0.00 H new ATOM 47 N CYS A 7 7.598 1.442 -0.759 1.00 0.00 N ATOM 48 CA CYS A 7 7.417 2.168 0.531 1.00 0.00 C ATOM 49 C CYS A 7 7.914 1.310 1.694 1.00 0.00 C ATOM 50 O CYS A 7 8.456 0.239 1.508 1.00 0.00 O ATOM 51 CB CYS A 7 5.930 2.463 0.734 1.00 0.00 C ATOM 52 SG CYS A 7 4.981 0.939 0.500 1.00 0.00 S ATOM 0 H CYS A 7 7.255 0.481 -0.770 1.00 0.00 H new ATOM 0 HA CYS A 7 7.987 3.096 0.500 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.760 2.861 1.734 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.598 3.224 0.027 1.00 0.00 H new ATOM 57 N THR A 8 7.721 1.779 2.897 1.00 0.00 N ATOM 58 CA THR A 8 8.165 1.007 4.089 1.00 0.00 C ATOM 59 C THR A 8 7.086 1.097 5.172 1.00 0.00 C ATOM 60 O THR A 8 6.790 0.135 5.850 1.00 0.00 O ATOM 61 CB THR A 8 9.473 1.595 4.622 1.00 0.00 C ATOM 62 OG1 THR A 8 9.653 1.195 5.973 1.00 0.00 O ATOM 63 CG2 THR A 8 9.418 3.122 4.540 1.00 0.00 C ATOM 0 H THR A 8 7.271 2.671 3.105 1.00 0.00 H new ATOM 0 HA THR A 8 8.325 -0.035 3.813 1.00 0.00 H new ATOM 0 HB THR A 8 10.308 1.232 4.022 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.491 1.569 6.316 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.350 3.541 4.920 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.280 3.426 3.502 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.585 3.489 5.139 1.00 0.00 H new ATOM 71 N ASN A 9 6.493 2.251 5.332 1.00 0.00 N ATOM 72 CA ASN A 9 5.428 2.407 6.364 1.00 0.00 C ATOM 73 C ASN A 9 4.096 1.919 5.792 1.00 0.00 C ATOM 74 O ASN A 9 3.848 2.008 4.609 1.00 0.00 O ATOM 75 CB ASN A 9 5.308 3.882 6.754 1.00 0.00 C ATOM 76 CG ASN A 9 4.759 3.992 8.179 1.00 0.00 C ATOM 77 OD1 ASN A 9 3.897 3.231 8.571 1.00 0.00 O ATOM 78 ND2 ASN A 9 5.229 4.913 8.975 1.00 0.00 N ATOM 0 H ASN A 9 6.701 3.091 4.792 1.00 0.00 H new ATOM 0 HA ASN A 9 5.684 1.820 7.246 1.00 0.00 H new ATOM 0 HB2 ASN A 9 6.283 4.366 6.690 1.00 0.00 H new ATOM 0 HB3 ASN A 9 4.648 4.400 6.058 1.00 0.00 H new ATOM 0 HD21 ASN A 9 4.873 4.994 9.927 1.00 0.00 H new ATOM 0 HD22 ASN A 9 5.953 5.551 8.645 1.00 0.00 H new ATOM 85 N GLU A 10 3.237 1.401 6.623 1.00 0.00 N ATOM 86 CA GLU A 10 1.923 0.900 6.127 1.00 0.00 C ATOM 87 C GLU A 10 1.103 2.060 5.550 1.00 0.00 C ATOM 88 O GLU A 10 0.422 1.916 4.553 1.00 0.00 O ATOM 89 CB GLU A 10 1.162 0.263 7.295 1.00 0.00 C ATOM 90 CG GLU A 10 -0.261 -0.095 6.860 1.00 0.00 C ATOM 91 CD GLU A 10 -1.157 -0.207 8.094 1.00 0.00 C ATOM 92 OE1 GLU A 10 -0.684 0.103 9.175 1.00 0.00 O ATOM 93 OE2 GLU A 10 -2.300 -0.603 7.938 1.00 0.00 O ATOM 0 H GLU A 10 3.387 1.302 7.627 1.00 0.00 H new ATOM 0 HA GLU A 10 2.087 0.161 5.343 1.00 0.00 H new ATOM 0 HB2 GLU A 10 1.683 -0.632 7.634 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.131 0.953 8.139 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.649 0.667 6.184 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.259 -1.037 6.312 1.00 0.00 H new ATOM 100 N LYS A 11 1.152 3.204 6.173 1.00 0.00 N ATOM 101 CA LYS A 11 0.363 4.368 5.672 1.00 0.00 C ATOM 102 C LYS A 11 0.917 4.854 4.327 1.00 0.00 C ATOM 103 O LYS A 11 0.353 5.726 3.697 1.00 0.00 O ATOM 104 CB LYS A 11 0.445 5.503 6.695 1.00 0.00 C ATOM 105 CG LYS A 11 -0.592 6.576 6.361 1.00 0.00 C ATOM 106 CD LYS A 11 0.011 7.963 6.603 1.00 0.00 C ATOM 107 CE LYS A 11 -0.759 9.004 5.791 1.00 0.00 C ATOM 108 NZ LYS A 11 -0.187 9.083 4.418 1.00 0.00 N ATOM 0 H LYS A 11 1.706 3.385 7.010 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.674 4.062 5.532 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.270 5.114 7.698 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.445 5.937 6.691 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.907 6.481 5.322 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.481 6.442 6.977 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.032 8.210 7.664 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.063 7.969 6.317 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.814 8.735 5.742 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.700 9.977 6.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.710 9.791 3.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.814 9.358 4.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.265 8.155 3.955 1.00 0.00 H new ATOM 122 N GLN A 12 2.017 4.310 3.884 1.00 0.00 N ATOM 123 CA GLN A 12 2.598 4.765 2.586 1.00 0.00 C ATOM 124 C GLN A 12 1.737 4.280 1.415 1.00 0.00 C ATOM 125 O GLN A 12 2.013 4.580 0.271 1.00 0.00 O ATOM 126 CB GLN A 12 4.016 4.211 2.435 1.00 0.00 C ATOM 127 CG GLN A 12 5.019 5.209 3.015 1.00 0.00 C ATOM 128 CD GLN A 12 6.204 5.358 2.059 1.00 0.00 C ATOM 129 OE1 GLN A 12 5.979 5.515 0.782 1.00 0.00 O flip ATOM 130 NE2 GLN A 12 7.344 5.331 2.475 1.00 0.00 N flip ATOM 0 H GLN A 12 2.538 3.574 4.361 1.00 0.00 H new ATOM 0 HA GLN A 12 2.625 5.855 2.579 1.00 0.00 H new ATOM 0 HB2 GLN A 12 4.100 3.254 2.950 1.00 0.00 H new ATOM 0 HB3 GLN A 12 4.236 4.028 1.383 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.539 6.175 3.169 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.366 4.867 3.990 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.520 5.208 3.472 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.126 5.431 1.827 1.00 0.00 H new ATOM 139 N CYS A 13 0.696 3.539 1.680 1.00 0.00 N ATOM 140 CA CYS A 13 -0.164 3.053 0.561 1.00 0.00 C ATOM 141 C CYS A 13 -1.623 3.421 0.832 1.00 0.00 C ATOM 142 O CYS A 13 -2.533 2.831 0.282 1.00 0.00 O ATOM 143 CB CYS A 13 -0.038 1.534 0.439 1.00 0.00 C ATOM 144 SG CYS A 13 1.710 1.075 0.433 1.00 0.00 S ATOM 0 H CYS A 13 0.404 3.250 2.614 1.00 0.00 H new ATOM 0 HA CYS A 13 0.160 3.521 -0.368 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.550 1.048 1.269 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.519 1.191 -0.477 1.00 0.00 H new ATOM 149 N TYR A 14 -1.858 4.389 1.673 1.00 0.00 N ATOM 150 CA TYR A 14 -3.261 4.787 1.973 1.00 0.00 C ATOM 151 C TYR A 14 -3.865 5.534 0.776 1.00 0.00 C ATOM 152 O TYR A 14 -4.933 5.183 0.307 1.00 0.00 O ATOM 153 CB TYR A 14 -3.280 5.688 3.211 1.00 0.00 C ATOM 154 CG TYR A 14 -3.684 4.874 4.418 1.00 0.00 C ATOM 155 CD1 TYR A 14 -3.025 3.672 4.703 1.00 0.00 C ATOM 156 CD2 TYR A 14 -4.717 5.321 5.252 1.00 0.00 C ATOM 157 CE1 TYR A 14 -3.398 2.918 5.822 1.00 0.00 C ATOM 158 CE2 TYR A 14 -5.089 4.567 6.371 1.00 0.00 C ATOM 159 CZ TYR A 14 -4.430 3.364 6.656 1.00 0.00 C ATOM 160 OH TYR A 14 -4.798 2.619 7.759 1.00 0.00 O ATOM 0 H TYR A 14 -1.140 4.921 2.165 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.855 3.893 2.164 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.296 6.129 3.369 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.978 6.512 3.064 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.229 3.327 4.060 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.226 6.247 5.032 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.889 1.991 6.042 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -5.884 4.913 7.015 1.00 0.00 H new ATOM 0 HH TYR A 14 -5.529 3.071 8.230 1.00 0.00 H new ATOM 170 N PRO A 15 -3.171 6.546 0.317 1.00 0.00 N ATOM 171 CA PRO A 15 -3.624 7.365 -0.821 1.00 0.00 C ATOM 172 C PRO A 15 -3.372 6.636 -2.143 1.00 0.00 C ATOM 173 O PRO A 15 -4.170 6.693 -3.057 1.00 0.00 O ATOM 174 CB PRO A 15 -2.759 8.625 -0.725 1.00 0.00 C ATOM 175 CG PRO A 15 -1.501 8.228 0.081 1.00 0.00 C ATOM 176 CD PRO A 15 -1.870 6.965 0.882 1.00 0.00 C ATOM 0 HA PRO A 15 -4.692 7.581 -0.791 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.487 8.986 -1.717 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -3.300 9.431 -0.229 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.660 8.032 -0.585 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.198 9.035 0.748 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.116 6.186 0.767 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -1.949 7.178 1.948 1.00 0.00 H new ATOM 184 N HIS A 16 -2.268 5.953 -2.251 1.00 0.00 N ATOM 185 CA HIS A 16 -1.964 5.223 -3.512 1.00 0.00 C ATOM 186 C HIS A 16 -2.985 4.091 -3.701 1.00 0.00 C ATOM 187 O HIS A 16 -3.345 3.752 -4.811 1.00 0.00 O ATOM 188 CB HIS A 16 -0.522 4.676 -3.437 1.00 0.00 C ATOM 189 CG HIS A 16 -0.445 3.264 -3.965 1.00 0.00 C ATOM 190 ND1 HIS A 16 -0.216 2.982 -5.302 1.00 0.00 N ATOM 191 CD2 HIS A 16 -0.567 2.048 -3.340 1.00 0.00 C ATOM 192 CE1 HIS A 16 -0.209 1.643 -5.438 1.00 0.00 C ATOM 193 NE2 HIS A 16 -0.417 1.026 -4.272 1.00 0.00 N ATOM 0 H HIS A 16 -1.562 5.869 -1.520 1.00 0.00 H new ATOM 0 HA HIS A 16 -2.036 5.891 -4.371 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.144 5.319 -4.013 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.174 4.700 -2.404 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -0.078 3.665 -6.047 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -0.751 1.906 -2.285 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -0.054 1.130 -6.376 1.00 0.00 H new ATOM 201 N CYS A 17 -3.451 3.501 -2.632 1.00 0.00 N ATOM 202 CA CYS A 17 -4.440 2.393 -2.773 1.00 0.00 C ATOM 203 C CYS A 17 -5.807 2.962 -3.157 1.00 0.00 C ATOM 204 O CYS A 17 -6.463 2.466 -4.049 1.00 0.00 O ATOM 205 CB CYS A 17 -4.560 1.631 -1.451 1.00 0.00 C ATOM 206 SG CYS A 17 -3.391 0.250 -1.446 1.00 0.00 S ATOM 0 H CYS A 17 -3.192 3.736 -1.674 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.099 1.712 -3.553 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.355 2.298 -0.614 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.577 1.261 -1.323 1.00 0.00 H new ATOM 211 N LYS A 18 -6.249 3.993 -2.488 1.00 0.00 N ATOM 212 CA LYS A 18 -7.581 4.575 -2.824 1.00 0.00 C ATOM 213 C LYS A 18 -7.597 5.049 -4.280 1.00 0.00 C ATOM 214 O LYS A 18 -8.627 5.059 -4.926 1.00 0.00 O ATOM 215 CB LYS A 18 -7.865 5.765 -1.906 1.00 0.00 C ATOM 216 CG LYS A 18 -9.175 6.431 -2.333 1.00 0.00 C ATOM 217 CD LYS A 18 -9.368 7.726 -1.542 1.00 0.00 C ATOM 218 CE LYS A 18 -10.801 7.790 -1.013 1.00 0.00 C ATOM 219 NZ LYS A 18 -10.791 7.628 0.468 1.00 0.00 N ATOM 0 H LYS A 18 -5.749 4.455 -1.728 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.345 3.810 -2.686 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -7.934 5.432 -0.870 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -7.046 6.482 -1.957 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.156 6.644 -3.402 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.013 5.756 -2.157 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -8.661 7.768 -0.714 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -9.165 8.587 -2.178 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.257 8.743 -1.282 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -11.405 7.007 -1.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.766 7.671 0.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.372 6.709 0.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.229 8.391 0.897 1.00 0.00 H new ATOM 233 N LYS A 19 -6.473 5.457 -4.799 1.00 0.00 N ATOM 234 CA LYS A 19 -6.437 5.946 -6.207 1.00 0.00 C ATOM 235 C LYS A 19 -6.384 4.766 -7.181 1.00 0.00 C ATOM 236 O LYS A 19 -6.888 4.840 -8.284 1.00 0.00 O ATOM 237 CB LYS A 19 -5.199 6.820 -6.408 1.00 0.00 C ATOM 238 CG LYS A 19 -5.407 8.166 -5.711 1.00 0.00 C ATOM 239 CD LYS A 19 -5.439 9.280 -6.758 1.00 0.00 C ATOM 240 CE LYS A 19 -6.404 10.378 -6.305 1.00 0.00 C ATOM 241 NZ LYS A 19 -5.905 10.983 -5.038 1.00 0.00 N ATOM 0 H LYS A 19 -5.578 5.473 -4.310 1.00 0.00 H new ATOM 0 HA LYS A 19 -7.339 6.526 -6.401 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -4.319 6.321 -6.003 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -5.018 6.973 -7.472 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.339 8.155 -5.146 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -4.604 8.346 -4.997 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.440 9.693 -6.896 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -5.754 8.879 -7.722 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -6.490 11.143 -7.077 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -7.400 9.963 -6.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.459 11.835 -4.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.003 10.296 -4.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -4.903 11.240 -5.147 1.00 0.00 H new ATOM 255 N GLU A 20 -5.767 3.684 -6.796 1.00 0.00 N ATOM 256 CA GLU A 20 -5.675 2.517 -7.720 1.00 0.00 C ATOM 257 C GLU A 20 -6.985 1.722 -7.702 1.00 0.00 C ATOM 258 O GLU A 20 -7.311 1.033 -8.648 1.00 0.00 O ATOM 259 CB GLU A 20 -4.520 1.612 -7.286 1.00 0.00 C ATOM 260 CG GLU A 20 -4.078 0.748 -8.470 1.00 0.00 C ATOM 261 CD GLU A 20 -2.588 0.429 -8.343 1.00 0.00 C ATOM 262 OE1 GLU A 20 -1.793 1.343 -8.486 1.00 0.00 O ATOM 263 OE2 GLU A 20 -2.267 -0.724 -8.105 1.00 0.00 O ATOM 0 H GLU A 20 -5.324 3.556 -5.886 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.496 2.880 -8.732 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -3.685 2.215 -6.930 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -4.832 0.978 -6.456 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.657 -0.175 -8.496 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.270 1.271 -9.407 1.00 0.00 H new ATOM 270 N THR A 21 -7.739 1.805 -6.640 1.00 0.00 N ATOM 271 CA THR A 21 -9.021 1.044 -6.585 1.00 0.00 C ATOM 272 C THR A 21 -10.066 1.837 -5.796 1.00 0.00 C ATOM 273 O THR A 21 -11.225 1.882 -6.158 1.00 0.00 O ATOM 274 CB THR A 21 -8.783 -0.307 -5.904 1.00 0.00 C ATOM 275 OG1 THR A 21 -9.929 -1.128 -6.073 1.00 0.00 O ATOM 276 CG2 THR A 21 -8.523 -0.091 -4.412 1.00 0.00 C ATOM 0 H THR A 21 -7.526 2.363 -5.813 1.00 0.00 H new ATOM 0 HA THR A 21 -9.386 0.884 -7.599 1.00 0.00 H new ATOM 0 HB THR A 21 -7.917 -0.793 -6.354 1.00 0.00 H new ATOM 0 HG1 THR A 21 -9.778 -1.994 -5.639 1.00 0.00 H new ATOM 0 HG21 THR A 21 -8.354 -1.053 -3.929 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.643 0.539 -4.284 1.00 0.00 H new ATOM 0 HG23 THR A 21 -9.387 0.395 -3.959 1.00 0.00 H new ATOM 284 N GLY A 22 -9.670 2.466 -4.723 1.00 0.00 N ATOM 285 CA GLY A 22 -10.650 3.253 -3.922 1.00 0.00 C ATOM 286 C GLY A 22 -10.614 2.804 -2.457 1.00 0.00 C ATOM 287 O GLY A 22 -11.515 3.087 -1.692 1.00 0.00 O ATOM 0 H GLY A 22 -8.714 2.469 -4.368 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.418 4.316 -3.991 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.653 3.119 -4.327 1.00 0.00 H new ATOM 291 N TYR A 23 -9.582 2.111 -2.057 1.00 0.00 N ATOM 292 CA TYR A 23 -9.499 1.655 -0.641 1.00 0.00 C ATOM 293 C TYR A 23 -8.278 2.298 0.033 1.00 0.00 C ATOM 294 O TYR A 23 -7.194 2.275 -0.513 1.00 0.00 O ATOM 295 CB TYR A 23 -9.355 0.133 -0.599 1.00 0.00 C ATOM 296 CG TYR A 23 -10.692 -0.490 -0.281 1.00 0.00 C ATOM 297 CD1 TYR A 23 -11.713 -0.484 -1.237 1.00 0.00 C ATOM 298 CD2 TYR A 23 -10.910 -1.074 0.973 1.00 0.00 C ATOM 299 CE1 TYR A 23 -12.954 -1.061 -0.940 1.00 0.00 C ATOM 300 CE2 TYR A 23 -12.150 -1.650 1.271 1.00 0.00 C ATOM 301 CZ TYR A 23 -13.172 -1.644 0.314 1.00 0.00 C ATOM 302 OH TYR A 23 -14.394 -2.215 0.608 1.00 0.00 O ATOM 0 H TYR A 23 -8.795 1.842 -2.648 1.00 0.00 H new ATOM 0 HA TYR A 23 -10.407 1.949 -0.114 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -8.989 -0.235 -1.558 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.620 -0.153 0.154 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -11.544 -0.034 -2.204 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -10.121 -1.080 1.710 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -13.743 -1.056 -1.678 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -12.319 -2.099 2.239 1.00 0.00 H new ATOM 0 HH TYR A 23 -14.376 -2.575 1.519 1.00 0.00 H new ATOM 312 N PRO A 24 -8.489 2.850 1.203 1.00 0.00 N ATOM 313 CA PRO A 24 -7.418 3.503 1.974 1.00 0.00 C ATOM 314 C PRO A 24 -6.574 2.453 2.701 1.00 0.00 C ATOM 315 O PRO A 24 -5.363 2.431 2.598 1.00 0.00 O ATOM 316 CB PRO A 24 -8.179 4.373 2.977 1.00 0.00 C ATOM 317 CG PRO A 24 -9.589 3.747 3.114 1.00 0.00 C ATOM 318 CD PRO A 24 -9.810 2.878 1.863 1.00 0.00 C ATOM 0 HA PRO A 24 -6.729 4.077 1.354 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -7.668 4.394 3.940 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -8.243 5.403 2.628 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.659 3.146 4.020 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.352 4.523 3.186 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -10.144 1.875 2.129 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -10.572 3.305 1.211 1.00 0.00 H new ATOM 326 N ASN A 25 -7.210 1.583 3.439 1.00 0.00 N ATOM 327 CA ASN A 25 -6.456 0.532 4.179 1.00 0.00 C ATOM 328 C ASN A 25 -5.408 -0.097 3.260 1.00 0.00 C ATOM 329 O ASN A 25 -5.732 -0.823 2.341 1.00 0.00 O ATOM 330 CB ASN A 25 -7.428 -0.551 4.656 1.00 0.00 C ATOM 331 CG ASN A 25 -8.526 0.076 5.524 1.00 0.00 C ATOM 332 OD1 ASN A 25 -8.387 1.299 5.962 1.00 0.00 O flip ATOM 333 ND2 ASN A 25 -9.522 -0.557 5.808 1.00 0.00 N flip ATOM 0 H ASN A 25 -8.222 1.556 3.561 1.00 0.00 H new ATOM 0 HA ASN A 25 -5.959 0.983 5.038 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.874 -1.054 3.798 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -6.890 -1.309 5.226 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -9.634 -1.512 5.468 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -10.247 -0.134 6.387 1.00 0.00 H new ATOM 340 N ALA A 26 -4.154 0.173 3.501 1.00 0.00 N ATOM 341 CA ALA A 26 -3.087 -0.413 2.642 1.00 0.00 C ATOM 342 C ALA A 26 -1.812 -0.607 3.465 1.00 0.00 C ATOM 343 O ALA A 26 -1.528 0.149 4.374 1.00 0.00 O ATOM 344 CB ALA A 26 -2.800 0.528 1.472 1.00 0.00 C ATOM 0 H ALA A 26 -3.823 0.774 4.256 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.421 -1.378 2.260 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.019 0.099 0.843 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.707 0.663 0.883 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.469 1.493 1.854 1.00 0.00 H new ATOM 350 N LYS A 27 -1.041 -1.613 3.154 1.00 0.00 N ATOM 351 CA LYS A 27 0.217 -1.860 3.915 1.00 0.00 C ATOM 352 C LYS A 27 1.374 -2.073 2.935 1.00 0.00 C ATOM 353 O LYS A 27 1.169 -2.360 1.772 1.00 0.00 O ATOM 354 CB LYS A 27 0.051 -3.108 4.786 1.00 0.00 C ATOM 355 CG LYS A 27 -0.379 -4.288 3.913 1.00 0.00 C ATOM 356 CD LYS A 27 0.849 -5.127 3.551 1.00 0.00 C ATOM 357 CE LYS A 27 0.907 -6.363 4.450 1.00 0.00 C ATOM 358 NZ LYS A 27 2.329 -6.691 4.749 1.00 0.00 N ATOM 0 H LYS A 27 -1.229 -2.277 2.403 1.00 0.00 H new ATOM 0 HA LYS A 27 0.431 -1.000 4.549 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.989 -3.339 5.291 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -0.693 -2.926 5.562 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.108 -4.900 4.444 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.866 -3.926 3.007 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.801 -5.428 2.504 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.756 -4.534 3.671 1.00 0.00 H new ATOM 0 HE2 LYS A 27 0.362 -6.179 5.376 1.00 0.00 H new ATOM 0 HE3 LYS A 27 0.423 -7.207 3.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 2.475 -7.717 4.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.949 -6.192 4.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.557 -6.394 5.719 1.00 0.00 H new ATOM 372 N CYS A 28 2.588 -1.935 3.395 1.00 0.00 N ATOM 373 CA CYS A 28 3.758 -2.129 2.490 1.00 0.00 C ATOM 374 C CYS A 28 4.373 -3.510 2.732 1.00 0.00 C ATOM 375 O CYS A 28 4.920 -3.781 3.783 1.00 0.00 O ATOM 376 CB CYS A 28 4.811 -1.055 2.777 1.00 0.00 C ATOM 377 SG CYS A 28 4.169 0.572 2.314 1.00 0.00 S ATOM 0 H CYS A 28 2.821 -1.696 4.359 1.00 0.00 H new ATOM 0 HA CYS A 28 3.426 -2.052 1.455 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.075 -1.065 3.835 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.723 -1.268 2.219 1.00 0.00 H new ATOM 382 N MET A 29 4.299 -4.381 1.763 1.00 0.00 N ATOM 383 CA MET A 29 4.888 -5.740 1.932 1.00 0.00 C ATOM 384 C MET A 29 6.115 -5.867 1.026 1.00 0.00 C ATOM 385 O MET A 29 6.011 -5.812 -0.183 1.00 0.00 O ATOM 386 CB MET A 29 3.854 -6.800 1.545 1.00 0.00 C ATOM 387 CG MET A 29 4.278 -8.159 2.105 1.00 0.00 C ATOM 388 SD MET A 29 4.243 -9.394 0.782 1.00 0.00 S ATOM 389 CE MET A 29 6.024 -9.714 0.724 1.00 0.00 C ATOM 0 H MET A 29 3.856 -4.210 0.860 1.00 0.00 H new ATOM 0 HA MET A 29 5.180 -5.888 2.972 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.873 -6.525 1.934 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.763 -6.855 0.460 1.00 0.00 H new ATOM 0 HG2 MET A 29 5.280 -8.093 2.529 1.00 0.00 H new ATOM 0 HG3 MET A 29 3.609 -8.456 2.913 1.00 0.00 H new ATOM 0 HE1 MET A 29 6.411 -9.441 -0.258 1.00 0.00 H new ATOM 0 HE2 MET A 29 6.525 -9.121 1.489 1.00 0.00 H new ATOM 0 HE3 MET A 29 6.210 -10.773 0.906 1.00 0.00 H new ATOM 399 N ASN A 30 7.279 -6.029 1.597 1.00 0.00 N ATOM 400 CA ASN A 30 8.505 -6.148 0.758 1.00 0.00 C ATOM 401 C ASN A 30 8.541 -4.989 -0.239 1.00 0.00 C ATOM 402 O ASN A 30 8.662 -5.186 -1.432 1.00 0.00 O ATOM 403 CB ASN A 30 8.482 -7.477 -0.002 1.00 0.00 C ATOM 404 CG ASN A 30 9.732 -7.588 -0.876 1.00 0.00 C ATOM 405 OD1 ASN A 30 10.838 -7.452 -0.394 1.00 0.00 O ATOM 406 ND2 ASN A 30 9.602 -7.832 -2.151 1.00 0.00 N ATOM 0 H ASN A 30 7.433 -6.084 2.604 1.00 0.00 H new ATOM 0 HA ASN A 30 9.390 -6.115 1.394 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.442 -8.309 0.701 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.587 -7.539 -0.620 1.00 0.00 H new ATOM 0 HD21 ASN A 30 10.429 -7.908 -2.743 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.673 -7.946 -2.556 1.00 0.00 H new ATOM 413 N ARG A 31 8.428 -3.780 0.241 1.00 0.00 N ATOM 414 CA ARG A 31 8.446 -2.609 -0.678 1.00 0.00 C ATOM 415 C ARG A 31 7.374 -2.797 -1.751 1.00 0.00 C ATOM 416 O ARG A 31 7.543 -2.408 -2.889 1.00 0.00 O ATOM 417 CB ARG A 31 9.821 -2.493 -1.337 1.00 0.00 C ATOM 418 CG ARG A 31 10.735 -1.638 -0.459 1.00 0.00 C ATOM 419 CD ARG A 31 11.251 -0.446 -1.265 1.00 0.00 C ATOM 420 NE ARG A 31 12.188 0.351 -0.424 1.00 0.00 N ATOM 421 CZ ARG A 31 12.220 1.651 -0.533 1.00 0.00 C ATOM 422 NH1 ARG A 31 12.887 2.209 -1.506 1.00 0.00 N ATOM 423 NH2 ARG A 31 11.583 2.393 0.331 1.00 0.00 N ATOM 0 H ARG A 31 8.324 -3.554 1.230 1.00 0.00 H new ATOM 0 HA ARG A 31 8.243 -1.698 -0.115 1.00 0.00 H new ATOM 0 HB2 ARG A 31 10.254 -3.483 -1.476 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.726 -2.045 -2.326 1.00 0.00 H new ATOM 0 HG2 ARG A 31 10.191 -1.289 0.418 1.00 0.00 H new ATOM 0 HG3 ARG A 31 11.572 -2.235 -0.098 1.00 0.00 H new ATOM 0 HD2 ARG A 31 11.758 -0.794 -2.165 1.00 0.00 H new ATOM 0 HD3 ARG A 31 10.417 0.176 -1.589 1.00 0.00 H new ATOM 0 HE ARG A 31 12.805 -0.120 0.238 1.00 0.00 H new ATOM 0 HH11 ARG A 31 13.384 1.629 -2.182 1.00 0.00 H new ATOM 0 HH12 ARG A 31 12.911 3.225 -1.590 1.00 0.00 H new ATOM 0 HH21 ARG A 31 11.061 1.957 1.091 1.00 0.00 H new ATOM 0 HH22 ARG A 31 11.607 3.409 0.247 1.00 0.00 H new ATOM 437 N LYS A 32 6.270 -3.393 -1.393 1.00 0.00 N ATOM 438 CA LYS A 32 5.181 -3.609 -2.386 1.00 0.00 C ATOM 439 C LYS A 32 3.853 -3.143 -1.787 1.00 0.00 C ATOM 440 O LYS A 32 3.200 -3.867 -1.061 1.00 0.00 O ATOM 441 CB LYS A 32 5.092 -5.100 -2.725 1.00 0.00 C ATOM 442 CG LYS A 32 4.545 -5.269 -4.144 1.00 0.00 C ATOM 443 CD LYS A 32 5.638 -5.840 -5.050 1.00 0.00 C ATOM 444 CE LYS A 32 5.241 -7.247 -5.501 1.00 0.00 C ATOM 445 NZ LYS A 32 5.898 -8.256 -4.623 1.00 0.00 N ATOM 0 H LYS A 32 6.075 -3.740 -0.454 1.00 0.00 H new ATOM 0 HA LYS A 32 5.392 -3.042 -3.292 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.076 -5.561 -2.646 1.00 0.00 H new ATOM 0 HB3 LYS A 32 4.444 -5.608 -2.011 1.00 0.00 H new ATOM 0 HG2 LYS A 32 3.682 -5.934 -4.135 1.00 0.00 H new ATOM 0 HG3 LYS A 32 4.203 -4.309 -4.530 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.781 -5.195 -5.917 1.00 0.00 H new ATOM 0 HD3 LYS A 32 6.588 -5.872 -4.517 1.00 0.00 H new ATOM 0 HE2 LYS A 32 4.158 -7.362 -5.457 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.537 -7.405 -6.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 5.628 -9.212 -4.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 6.931 -8.151 -4.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 5.595 -8.110 -3.639 1.00 0.00 H new ATOM 459 N CYS A 33 3.448 -1.936 -2.083 1.00 0.00 N ATOM 460 CA CYS A 33 2.164 -1.425 -1.527 1.00 0.00 C ATOM 461 C CYS A 33 1.094 -2.513 -1.627 1.00 0.00 C ATOM 462 O CYS A 33 1.147 -3.370 -2.486 1.00 0.00 O ATOM 463 CB CYS A 33 1.716 -0.195 -2.321 1.00 0.00 C ATOM 464 SG CYS A 33 2.287 1.309 -1.489 1.00 0.00 S ATOM 0 H CYS A 33 3.951 -1.284 -2.685 1.00 0.00 H new ATOM 0 HA CYS A 33 2.306 -1.151 -0.482 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.118 -0.237 -3.333 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.630 -0.183 -2.410 1.00 0.00 H new ATOM 469 N LYS A 34 0.125 -2.488 -0.753 1.00 0.00 N ATOM 470 CA LYS A 34 -0.944 -3.523 -0.799 1.00 0.00 C ATOM 471 C LYS A 34 -2.273 -2.905 -0.358 1.00 0.00 C ATOM 472 O LYS A 34 -2.338 -2.172 0.608 1.00 0.00 O ATOM 473 CB LYS A 34 -0.578 -4.673 0.142 1.00 0.00 C ATOM 474 CG LYS A 34 -0.030 -5.846 -0.674 1.00 0.00 C ATOM 475 CD LYS A 34 -0.695 -7.147 -0.216 1.00 0.00 C ATOM 476 CE LYS A 34 -0.401 -8.256 -1.229 1.00 0.00 C ATOM 477 NZ LYS A 34 -1.537 -8.369 -2.186 1.00 0.00 N ATOM 0 H LYS A 34 0.028 -1.796 -0.010 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.041 -3.902 -1.817 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.166 -4.341 0.867 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -1.455 -4.988 0.707 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -0.219 -5.683 -1.735 1.00 0.00 H new ATOM 0 HG3 LYS A 34 1.051 -5.915 -0.550 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -0.323 -7.431 0.768 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -1.771 -7.003 -0.120 1.00 0.00 H new ATOM 0 HE2 LYS A 34 0.521 -8.036 -1.767 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -0.251 -9.204 -0.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -1.337 -9.123 -2.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -2.408 -8.597 -1.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -1.660 -7.466 -2.687 1.00 0.00 H new ATOM 491 N CYS A 35 -3.336 -3.196 -1.057 1.00 0.00 N ATOM 492 CA CYS A 35 -4.656 -2.623 -0.673 1.00 0.00 C ATOM 493 C CYS A 35 -5.538 -3.729 -0.087 1.00 0.00 C ATOM 494 O CYS A 35 -5.876 -4.686 -0.756 1.00 0.00 O ATOM 495 CB CYS A 35 -5.332 -2.026 -1.909 1.00 0.00 C ATOM 496 SG CYS A 35 -4.131 -1.028 -2.826 1.00 0.00 S ATOM 0 H CYS A 35 -3.347 -3.804 -1.876 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.512 -1.841 0.072 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -5.721 -2.821 -2.544 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.181 -1.411 -1.612 1.00 0.00 H new ATOM 501 N PHE A 36 -5.909 -3.607 1.158 1.00 0.00 N ATOM 502 CA PHE A 36 -6.763 -4.653 1.790 1.00 0.00 C ATOM 503 C PHE A 36 -8.096 -4.745 1.043 1.00 0.00 C ATOM 504 O PHE A 36 -8.730 -5.782 1.011 1.00 0.00 O ATOM 505 CB PHE A 36 -7.023 -4.287 3.253 1.00 0.00 C ATOM 506 CG PHE A 36 -5.859 -4.741 4.103 1.00 0.00 C ATOM 507 CD1 PHE A 36 -5.684 -6.102 4.381 1.00 0.00 C ATOM 508 CD2 PHE A 36 -4.958 -3.800 4.615 1.00 0.00 C ATOM 509 CE1 PHE A 36 -4.605 -6.521 5.168 1.00 0.00 C ATOM 510 CE2 PHE A 36 -3.880 -4.220 5.403 1.00 0.00 C ATOM 511 CZ PHE A 36 -3.703 -5.581 5.679 1.00 0.00 C ATOM 0 H PHE A 36 -5.657 -2.827 1.766 1.00 0.00 H new ATOM 0 HA PHE A 36 -6.252 -5.615 1.742 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -7.159 -3.210 3.350 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -7.944 -4.757 3.598 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -6.381 -6.828 3.989 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -5.095 -2.750 4.402 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -4.468 -7.571 5.381 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -3.185 -3.494 5.798 1.00 0.00 H new ATOM 0 HZ PHE A 36 -2.871 -5.905 6.286 1.00 0.00 H new