USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 252 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 SER OG : rot 99:sc= 1.79 USER MOD Set 1.2: A 11 TYR OH : rot 180:sc= 0 USER MOD Set 1.3: A 12 GLN : amide:sc= 1.69 K(o=3.5,f=-6!) USER MOD Single : A 3 THR OG1 : rot -69:sc= 0.732 USER MOD Single : A 6 LYS NZ :NH3+ -131:sc= 0.278 (180deg=-0.223) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0559) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0915 USER MOD Single : A 25 ASN : amide:sc= -0.125 K(o=-0.12,f=-4!) USER MOD Single : A 30 ASN : amide:sc= -0.0303 K(o=-0.03,f=-0.98) USER MOD ----------------------------------------------------------------- ATOM 27 N PRO A 2 -6.975 2.205 -4.418 1.00 0.00 N ATOM 28 CA PRO A 2 -6.133 1.147 -4.951 1.00 0.00 C ATOM 29 C PRO A 2 -5.111 1.707 -5.944 1.00 0.00 C ATOM 30 O PRO A 2 -5.298 2.797 -6.482 1.00 0.00 O ATOM 31 CB PRO A 2 -7.098 0.159 -5.585 1.00 0.00 C ATOM 32 CG PRO A 2 -8.397 0.919 -5.794 1.00 0.00 C ATOM 33 CD PRO A 2 -8.320 2.205 -4.986 1.00 0.00 C ATOM 0 HA PRO A 2 -5.532 0.660 -4.183 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -6.708 -0.215 -6.532 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -7.251 -0.706 -4.940 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.544 1.141 -6.851 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -9.247 0.317 -5.473 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -8.484 3.079 -5.616 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.080 2.228 -4.205 1.00 0.00 H new ATOM 41 N THR A 3 -4.056 0.934 -6.156 1.00 0.00 N ATOM 42 CA THR A 3 -3.010 1.335 -7.080 1.00 0.00 C ATOM 43 C THR A 3 -2.645 0.175 -8.009 1.00 0.00 C ATOM 44 O THR A 3 -3.380 -0.807 -8.100 1.00 0.00 O ATOM 45 CB THR A 3 -1.826 1.852 -6.261 1.00 0.00 C ATOM 46 OG1 THR A 3 -1.290 0.682 -5.649 1.00 0.00 O ATOM 47 CG2 THR A 3 -2.267 2.720 -5.080 1.00 0.00 C ATOM 0 H THR A 3 -3.904 0.033 -5.704 1.00 0.00 H new ATOM 0 HA THR A 3 -3.348 2.140 -7.733 1.00 0.00 H new ATOM 0 HB THR A 3 -1.161 2.426 -6.906 1.00 0.00 H new ATOM 0 HG1 THR A 3 -1.920 0.346 -4.978 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.389 3.061 -4.532 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.822 3.582 -5.449 1.00 0.00 H new ATOM 0 HG23 THR A 3 -2.904 2.135 -4.417 1.00 0.00 H new ATOM 55 N ASP A 4 -1.510 0.327 -8.676 1.00 0.00 N ATOM 56 CA ASP A 4 -1.093 -0.643 -9.674 1.00 0.00 C ATOM 57 C ASP A 4 -0.017 -1.553 -9.078 1.00 0.00 C ATOM 58 O ASP A 4 0.407 -2.517 -9.712 1.00 0.00 O ATOM 59 CB ASP A 4 -0.497 0.051 -10.901 1.00 0.00 C ATOM 60 CG ASP A 4 0.799 0.820 -10.642 1.00 0.00 C ATOM 61 OD1 ASP A 4 1.841 0.539 -11.253 1.00 0.00 O ATOM 62 OD2 ASP A 4 0.711 1.757 -9.761 1.00 0.00 O ATOM 0 H ASP A 4 -0.866 1.107 -8.545 1.00 0.00 H new ATOM 0 HA ASP A 4 -1.970 -1.216 -9.973 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -0.309 -0.699 -11.669 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.237 0.742 -11.305 1.00 0.00 H new ATOM 68 N ILE A 5 0.392 -1.215 -7.863 1.00 0.00 N ATOM 69 CA ILE A 5 1.512 -1.893 -7.235 1.00 0.00 C ATOM 70 C ILE A 5 1.034 -3.222 -6.646 1.00 0.00 C ATOM 71 O ILE A 5 0.173 -3.240 -5.767 1.00 0.00 O ATOM 72 CB ILE A 5 2.191 -0.977 -6.215 1.00 0.00 C ATOM 73 CG1 ILE A 5 2.716 0.295 -6.884 1.00 0.00 C ATOM 74 CG2 ILE A 5 3.291 -1.721 -5.457 1.00 0.00 C ATOM 75 CD1 ILE A 5 3.119 1.337 -5.840 1.00 0.00 C ATOM 0 H ILE A 5 -0.033 -0.480 -7.298 1.00 0.00 H new ATOM 0 HA ILE A 5 2.277 -2.129 -7.975 1.00 0.00 H new ATOM 0 HB ILE A 5 1.445 -0.671 -5.482 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.574 0.053 -7.511 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.949 0.709 -7.539 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.757 -1.047 -4.738 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.858 -2.571 -4.929 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.043 -2.076 -6.162 1.00 0.00 H new ATOM 0 HD11 ILE A 5 3.489 2.231 -6.342 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.253 1.595 -5.230 1.00 0.00 H new ATOM 0 HD13 ILE A 5 3.903 0.929 -5.202 1.00 0.00 H new ATOM 87 N LYS A 6 1.611 -4.300 -7.154 1.00 0.00 N ATOM 88 CA LYS A 6 1.240 -5.631 -6.702 1.00 0.00 C ATOM 89 C LYS A 6 1.941 -5.928 -5.375 1.00 0.00 C ATOM 90 O LYS A 6 3.006 -5.380 -5.095 1.00 0.00 O ATOM 91 CB LYS A 6 1.524 -6.666 -7.792 1.00 0.00 C ATOM 92 CG LYS A 6 0.530 -6.533 -8.947 1.00 0.00 C ATOM 93 CD LYS A 6 0.787 -7.595 -10.018 1.00 0.00 C ATOM 94 CE LYS A 6 0.168 -8.936 -9.621 1.00 0.00 C ATOM 95 NZ LYS A 6 -1.306 -8.883 -9.745 1.00 0.00 N ATOM 0 H LYS A 6 2.333 -4.280 -7.874 1.00 0.00 H new ATOM 0 HA LYS A 6 0.167 -5.684 -6.516 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.540 -6.537 -8.165 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.465 -7.669 -7.370 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.487 -6.632 -8.569 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.611 -5.540 -9.388 1.00 0.00 H new ATOM 0 HD2 LYS A 6 0.370 -7.265 -10.969 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.860 -7.715 -10.165 1.00 0.00 H new ATOM 0 HE2 LYS A 6 0.564 -9.728 -10.256 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.444 -9.181 -8.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -1.741 -9.250 -8.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.607 -7.899 -9.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -1.607 -9.463 -10.554 1.00 0.00 H new ATOM 109 N CYS A 7 1.315 -6.795 -4.593 1.00 0.00 N ATOM 110 CA CYS A 7 1.850 -7.149 -3.289 1.00 0.00 C ATOM 111 C CYS A 7 1.284 -8.514 -2.892 1.00 0.00 C ATOM 112 O CYS A 7 0.220 -8.910 -3.365 1.00 0.00 O ATOM 113 CB CYS A 7 1.543 -6.077 -2.241 1.00 0.00 C ATOM 114 SG CYS A 7 -0.186 -5.477 -2.242 1.00 0.00 S ATOM 0 H CYS A 7 0.442 -7.263 -4.837 1.00 0.00 H new ATOM 0 HA CYS A 7 2.937 -7.209 -3.343 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.773 -6.477 -1.254 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.207 -5.228 -2.404 1.00 0.00 H new ATOM 119 N SER A 8 2.022 -9.197 -2.029 1.00 0.00 N ATOM 120 CA SER A 8 1.521 -10.415 -1.417 1.00 0.00 C ATOM 121 C SER A 8 0.906 -10.103 -0.052 1.00 0.00 C ATOM 122 O SER A 8 0.002 -10.804 0.401 1.00 0.00 O ATOM 123 CB SER A 8 2.635 -11.455 -1.271 1.00 0.00 C ATOM 124 OG SER A 8 3.662 -11.016 -0.385 1.00 0.00 O ATOM 0 H SER A 8 2.963 -8.930 -1.739 1.00 0.00 H new ATOM 0 HA SER A 8 0.752 -10.832 -2.067 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.213 -12.390 -0.902 1.00 0.00 H new ATOM 0 HB3 SER A 8 3.066 -11.665 -2.250 1.00 0.00 H new ATOM 0 HG SER A 8 3.528 -11.421 0.497 1.00 0.00 H new ATOM 130 N GLU A 9 1.418 -9.047 0.564 1.00 0.00 N ATOM 131 CA GLU A 9 1.206 -8.835 1.986 1.00 0.00 C ATOM 132 C GLU A 9 1.185 -7.338 2.303 1.00 0.00 C ATOM 133 O GLU A 9 1.663 -6.527 1.511 1.00 0.00 O ATOM 134 CB GLU A 9 2.272 -9.555 2.813 1.00 0.00 C ATOM 135 CG GLU A 9 1.726 -10.859 3.398 1.00 0.00 C ATOM 136 CD GLU A 9 1.883 -12.013 2.406 1.00 0.00 C ATOM 137 OE1 GLU A 9 3.009 -12.327 1.994 1.00 0.00 O ATOM 138 OE2 GLU A 9 0.782 -12.593 2.066 1.00 0.00 O ATOM 0 H GLU A 9 1.979 -8.329 0.105 1.00 0.00 H new ATOM 0 HA GLU A 9 0.238 -9.257 2.255 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.139 -9.768 2.188 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.612 -8.905 3.619 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.252 -11.095 4.323 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.674 -10.735 3.653 1.00 0.00 H new ATOM 146 N SER A 10 0.625 -7.019 3.460 1.00 0.00 N ATOM 147 CA SER A 10 0.212 -5.654 3.739 1.00 0.00 C ATOM 148 C SER A 10 1.422 -4.815 4.157 1.00 0.00 C ATOM 149 O SER A 10 1.489 -3.624 3.857 1.00 0.00 O ATOM 150 CB SER A 10 -0.861 -5.616 4.829 1.00 0.00 C ATOM 151 OG SER A 10 -2.069 -6.247 4.412 1.00 0.00 O ATOM 0 H SER A 10 0.447 -7.682 4.215 1.00 0.00 H new ATOM 0 HA SER A 10 -0.216 -5.234 2.829 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.485 -6.110 5.725 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.067 -4.580 5.098 1.00 0.00 H new ATOM 0 HG SER A 10 -2.728 -6.203 5.136 1.00 0.00 H new ATOM 157 N TYR A 11 2.348 -5.471 4.842 1.00 0.00 N ATOM 158 CA TYR A 11 3.515 -4.784 5.368 1.00 0.00 C ATOM 159 C TYR A 11 4.459 -4.364 4.240 1.00 0.00 C ATOM 160 O TYR A 11 5.393 -3.595 4.461 1.00 0.00 O ATOM 161 CB TYR A 11 4.230 -5.795 6.266 1.00 0.00 C ATOM 162 CG TYR A 11 4.995 -6.876 5.499 1.00 0.00 C ATOM 163 CD1 TYR A 11 6.248 -6.604 4.989 1.00 0.00 C ATOM 164 CD2 TYR A 11 4.433 -8.123 5.318 1.00 0.00 C ATOM 165 CE1 TYR A 11 6.969 -7.620 4.267 1.00 0.00 C ATOM 166 CE2 TYR A 11 5.153 -9.139 4.595 1.00 0.00 C ATOM 167 CZ TYR A 11 6.385 -8.838 4.106 1.00 0.00 C ATOM 168 OH TYR A 11 7.066 -9.799 3.424 1.00 0.00 O ATOM 0 H TYR A 11 2.313 -6.470 5.044 1.00 0.00 H new ATOM 0 HA TYR A 11 3.220 -3.883 5.905 1.00 0.00 H new ATOM 0 HB2 TYR A 11 4.926 -5.262 6.914 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.495 -6.274 6.913 1.00 0.00 H new ATOM 0 HD1 TYR A 11 6.688 -5.628 5.131 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.453 -8.337 5.719 1.00 0.00 H new ATOM 0 HE1 TYR A 11 7.950 -7.420 3.863 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.724 -10.119 4.445 1.00 0.00 H new ATOM 0 HH TYR A 11 6.528 -10.617 3.387 1.00 0.00 H new ATOM 178 N GLN A 12 4.183 -4.887 3.055 1.00 0.00 N ATOM 179 CA GLN A 12 4.904 -4.467 1.865 1.00 0.00 C ATOM 180 C GLN A 12 4.428 -3.085 1.415 1.00 0.00 C ATOM 181 O GLN A 12 5.220 -2.278 0.933 1.00 0.00 O ATOM 182 CB GLN A 12 4.750 -5.494 0.740 1.00 0.00 C ATOM 183 CG GLN A 12 5.325 -6.851 1.153 1.00 0.00 C ATOM 184 CD GLN A 12 4.852 -7.957 0.208 1.00 0.00 C ATOM 185 OE1 GLN A 12 4.082 -7.735 -0.712 1.00 0.00 O ATOM 186 NE2 GLN A 12 5.353 -9.157 0.486 1.00 0.00 N ATOM 0 H GLN A 12 3.470 -5.598 2.893 1.00 0.00 H new ATOM 0 HA GLN A 12 5.964 -4.401 2.110 1.00 0.00 H new ATOM 0 HB2 GLN A 12 3.696 -5.604 0.485 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.259 -5.137 -0.155 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.414 -6.805 1.149 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.020 -7.084 2.173 1.00 0.00 H new ATOM 0 HE21 GLN A 12 5.993 -9.273 1.272 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.097 -9.962 -0.086 1.00 0.00 H new ATOM 195 N CYS A 13 3.134 -2.855 1.588 1.00 0.00 N ATOM 196 CA CYS A 13 2.498 -1.686 1.008 1.00 0.00 C ATOM 197 C CYS A 13 2.676 -0.513 1.972 1.00 0.00 C ATOM 198 O CYS A 13 2.853 0.627 1.544 1.00 0.00 O ATOM 199 CB CYS A 13 1.024 -1.944 0.688 1.00 0.00 C ATOM 200 SG CYS A 13 0.720 -3.324 -0.475 1.00 0.00 S ATOM 0 H CYS A 13 2.510 -3.459 2.122 1.00 0.00 H new ATOM 0 HA CYS A 13 2.972 -1.447 0.056 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.495 -2.149 1.619 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.593 -1.034 0.270 1.00 0.00 H new ATOM 205 N PHE A 14 2.623 -0.831 3.257 1.00 0.00 N ATOM 206 CA PHE A 14 2.375 0.181 4.270 1.00 0.00 C ATOM 207 C PHE A 14 3.445 1.273 4.228 1.00 0.00 C ATOM 208 O PHE A 14 3.131 2.459 4.303 1.00 0.00 O ATOM 209 CB PHE A 14 2.432 -0.521 5.628 1.00 0.00 C ATOM 210 CG PHE A 14 3.127 0.292 6.721 1.00 0.00 C ATOM 211 CD1 PHE A 14 2.638 1.510 7.077 1.00 0.00 C ATOM 212 CD2 PHE A 14 4.236 -0.201 7.336 1.00 0.00 C ATOM 213 CE1 PHE A 14 3.283 2.267 8.092 1.00 0.00 C ATOM 214 CE2 PHE A 14 4.881 0.555 8.350 1.00 0.00 C ATOM 215 CZ PHE A 14 4.392 1.772 8.706 1.00 0.00 C ATOM 0 H PHE A 14 2.748 -1.776 3.620 1.00 0.00 H new ATOM 0 HA PHE A 14 1.407 0.652 4.096 1.00 0.00 H new ATOM 0 HB2 PHE A 14 1.416 -0.749 5.950 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.951 -1.472 5.512 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.759 1.902 6.588 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.626 -1.168 7.053 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.894 3.234 8.376 1.00 0.00 H new ATOM 0 HE2 PHE A 14 5.761 0.163 8.839 1.00 0.00 H new ATOM 0 HZ PHE A 14 4.884 2.347 9.477 1.00 0.00 H new ATOM 225 N PRO A 15 4.722 0.821 4.106 1.00 0.00 N ATOM 226 CA PRO A 15 5.840 1.747 4.034 1.00 0.00 C ATOM 227 C PRO A 15 5.909 2.418 2.662 1.00 0.00 C ATOM 228 O PRO A 15 6.297 3.580 2.554 1.00 0.00 O ATOM 229 CB PRO A 15 7.067 0.906 4.347 1.00 0.00 C ATOM 230 CG PRO A 15 6.651 -0.538 4.124 1.00 0.00 C ATOM 231 CD PRO A 15 5.134 -0.578 4.032 1.00 0.00 C ATOM 0 HA PRO A 15 5.749 2.573 4.740 1.00 0.00 H new ATOM 0 HB2 PRO A 15 7.901 1.176 3.700 1.00 0.00 H new ATOM 0 HB3 PRO A 15 7.397 1.063 5.374 1.00 0.00 H new ATOM 0 HG2 PRO A 15 7.099 -0.927 3.210 1.00 0.00 H new ATOM 0 HG3 PRO A 15 7.000 -1.167 4.943 1.00 0.00 H new ATOM 0 HD2 PRO A 15 4.806 -1.039 3.100 1.00 0.00 H new ATOM 0 HD3 PRO A 15 4.703 -1.161 4.846 1.00 0.00 H new ATOM 239 N VAL A 16 5.527 1.657 1.646 1.00 0.00 N ATOM 240 CA VAL A 16 5.446 2.194 0.299 1.00 0.00 C ATOM 241 C VAL A 16 4.472 3.373 0.281 1.00 0.00 C ATOM 242 O VAL A 16 4.717 4.376 -0.387 1.00 0.00 O ATOM 243 CB VAL A 16 5.061 1.086 -0.684 1.00 0.00 C ATOM 244 CG1 VAL A 16 4.012 1.579 -1.683 1.00 0.00 C ATOM 245 CG2 VAL A 16 6.293 0.540 -1.406 1.00 0.00 C ATOM 0 H VAL A 16 5.270 0.673 1.729 1.00 0.00 H new ATOM 0 HA VAL A 16 6.418 2.571 -0.020 1.00 0.00 H new ATOM 0 HB VAL A 16 4.620 0.270 -0.112 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.756 0.772 -2.370 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.118 1.895 -1.146 1.00 0.00 H new ATOM 0 HG13 VAL A 16 4.414 2.421 -2.246 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.991 -0.246 -2.098 1.00 0.00 H new ATOM 0 HG22 VAL A 16 6.777 1.345 -1.960 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.991 0.131 -0.676 1.00 0.00 H new ATOM 255 N CYS A 17 3.387 3.213 1.026 1.00 0.00 N ATOM 256 CA CYS A 17 2.326 4.206 1.024 1.00 0.00 C ATOM 257 C CYS A 17 2.797 5.414 1.836 1.00 0.00 C ATOM 258 O CYS A 17 2.618 6.557 1.418 1.00 0.00 O ATOM 259 CB CYS A 17 1.014 3.633 1.562 1.00 0.00 C ATOM 260 SG CYS A 17 0.228 2.375 0.490 1.00 0.00 S ATOM 0 H CYS A 17 3.220 2.411 1.634 1.00 0.00 H new ATOM 0 HA CYS A 17 2.117 4.517 0.000 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.201 3.190 2.540 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.311 4.452 1.712 1.00 0.00 H new ATOM 265 N LYS A 18 3.390 5.120 2.984 1.00 0.00 N ATOM 266 CA LYS A 18 3.811 6.168 3.898 1.00 0.00 C ATOM 267 C LYS A 18 4.892 7.018 3.229 1.00 0.00 C ATOM 268 O LYS A 18 4.932 8.234 3.412 1.00 0.00 O ATOM 269 CB LYS A 18 4.243 5.568 5.238 1.00 0.00 C ATOM 270 CG LYS A 18 4.485 6.664 6.278 1.00 0.00 C ATOM 271 CD LYS A 18 4.766 6.061 7.655 1.00 0.00 C ATOM 272 CE LYS A 18 5.122 7.151 8.668 1.00 0.00 C ATOM 273 NZ LYS A 18 3.938 7.989 8.966 1.00 0.00 N ATOM 0 H LYS A 18 3.589 4.171 3.302 1.00 0.00 H new ATOM 0 HA LYS A 18 2.977 6.832 4.126 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.475 4.883 5.598 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.153 4.984 5.102 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.327 7.283 5.970 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.613 7.316 6.334 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.891 5.510 8.000 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.585 5.345 7.582 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.493 6.695 9.586 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.925 7.773 8.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.164 8.646 9.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.674 8.530 8.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.144 7.380 9.249 1.00 0.00 H new ATOM 287 N SER A 19 5.742 6.346 2.467 1.00 0.00 N ATOM 288 CA SER A 19 6.864 7.013 1.830 1.00 0.00 C ATOM 289 C SER A 19 6.386 7.780 0.596 1.00 0.00 C ATOM 290 O SER A 19 6.494 9.004 0.540 1.00 0.00 O ATOM 291 CB SER A 19 7.953 6.010 1.443 1.00 0.00 C ATOM 292 OG SER A 19 9.043 6.638 0.773 1.00 0.00 O ATOM 0 H SER A 19 5.676 5.346 2.276 1.00 0.00 H new ATOM 0 HA SER A 19 7.293 7.717 2.543 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.319 5.508 2.339 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.526 5.241 0.799 1.00 0.00 H new ATOM 0 HG SER A 19 9.718 5.965 0.544 1.00 0.00 H new ATOM 298 N ARG A 20 5.868 7.028 -0.365 1.00 0.00 N ATOM 299 CA ARG A 20 5.741 7.531 -1.723 1.00 0.00 C ATOM 300 C ARG A 20 4.443 8.326 -1.875 1.00 0.00 C ATOM 301 O ARG A 20 4.440 9.411 -2.455 1.00 0.00 O ATOM 302 CB ARG A 20 5.753 6.385 -2.737 1.00 0.00 C ATOM 303 CG ARG A 20 5.955 6.913 -4.158 1.00 0.00 C ATOM 304 CD ARG A 20 4.629 6.953 -4.922 1.00 0.00 C ATOM 305 NE ARG A 20 4.837 7.535 -6.266 1.00 0.00 N ATOM 306 CZ ARG A 20 3.854 7.753 -7.151 1.00 0.00 C ATOM 307 NH1 ARG A 20 2.589 7.440 -6.837 1.00 0.00 N ATOM 308 NH2 ARG A 20 4.135 8.284 -8.348 1.00 0.00 N ATOM 0 H ARG A 20 5.532 6.075 -0.230 1.00 0.00 H new ATOM 0 HA ARG A 20 6.593 8.182 -1.918 1.00 0.00 H new ATOM 0 HB2 ARG A 20 6.550 5.684 -2.489 1.00 0.00 H new ATOM 0 HB3 ARG A 20 4.814 5.834 -2.680 1.00 0.00 H new ATOM 0 HG2 ARG A 20 6.387 7.913 -4.120 1.00 0.00 H new ATOM 0 HG3 ARG A 20 6.665 6.278 -4.688 1.00 0.00 H new ATOM 0 HD2 ARG A 20 4.221 5.946 -5.012 1.00 0.00 H new ATOM 0 HD3 ARG A 20 3.899 7.545 -4.369 1.00 0.00 H new ATOM 0 HE ARG A 20 5.788 7.786 -6.536 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.375 7.036 -5.925 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.841 7.606 -7.510 1.00 0.00 H new ATOM 0 HH21 ARG A 20 5.097 8.523 -8.587 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.387 8.450 -9.021 1.00 0.00 H new ATOM 322 N PHE A 21 3.371 7.754 -1.347 1.00 0.00 N ATOM 323 CA PHE A 21 2.048 8.321 -1.544 1.00 0.00 C ATOM 324 C PHE A 21 1.701 9.305 -0.425 1.00 0.00 C ATOM 325 O PHE A 21 0.827 10.154 -0.588 1.00 0.00 O ATOM 326 CB PHE A 21 1.054 7.158 -1.510 1.00 0.00 C ATOM 327 CG PHE A 21 1.084 6.277 -2.759 1.00 0.00 C ATOM 328 CD1 PHE A 21 2.003 5.280 -2.867 1.00 0.00 C ATOM 329 CD2 PHE A 21 0.191 6.491 -3.764 1.00 0.00 C ATOM 330 CE1 PHE A 21 2.030 4.463 -4.028 1.00 0.00 C ATOM 331 CE2 PHE A 21 0.219 5.674 -4.925 1.00 0.00 C ATOM 332 CZ PHE A 21 1.138 4.677 -5.033 1.00 0.00 C ATOM 0 H PHE A 21 3.392 6.904 -0.783 1.00 0.00 H new ATOM 0 HA PHE A 21 2.011 8.861 -2.490 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.264 6.540 -0.637 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.048 7.557 -1.384 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.712 5.110 -2.070 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -0.539 7.282 -3.678 1.00 0.00 H new ATOM 0 HE1 PHE A 21 2.759 3.671 -4.113 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.489 5.844 -5.722 1.00 0.00 H new ATOM 0 HZ PHE A 21 1.160 4.056 -5.916 1.00 0.00 H new ATOM 342 N GLY A 22 2.404 9.158 0.689 1.00 0.00 N ATOM 343 CA GLY A 22 2.271 10.098 1.789 1.00 0.00 C ATOM 344 C GLY A 22 0.965 9.867 2.551 1.00 0.00 C ATOM 345 O GLY A 22 0.281 10.820 2.921 1.00 0.00 O ATOM 0 H GLY A 22 3.068 8.401 0.853 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.117 9.991 2.468 1.00 0.00 H new ATOM 0 HA3 GLY A 22 2.297 11.118 1.406 1.00 0.00 H new ATOM 349 N LYS A 23 0.657 8.596 2.763 1.00 0.00 N ATOM 350 CA LYS A 23 -0.585 8.226 3.421 1.00 0.00 C ATOM 351 C LYS A 23 -0.274 7.677 4.815 1.00 0.00 C ATOM 352 O LYS A 23 0.885 7.432 5.145 1.00 0.00 O ATOM 353 CB LYS A 23 -1.388 7.261 2.546 1.00 0.00 C ATOM 354 CG LYS A 23 -2.634 7.944 1.977 1.00 0.00 C ATOM 355 CD LYS A 23 -2.253 9.141 1.104 1.00 0.00 C ATOM 356 CE LYS A 23 -3.278 9.353 -0.012 1.00 0.00 C ATOM 357 NZ LYS A 23 -3.013 8.434 -1.141 1.00 0.00 N ATOM 0 H LYS A 23 1.246 7.809 2.491 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.220 9.101 3.556 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.763 6.899 1.730 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.682 6.391 3.133 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.209 7.229 1.389 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.277 8.274 2.793 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.189 10.039 1.719 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.266 8.980 0.671 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.284 9.185 0.373 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.238 10.386 -0.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.718 8.591 -1.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.061 8.614 -1.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.074 7.450 -0.809 1.00 0.00 H new ATOM 371 N THR A 24 -1.331 7.500 5.595 1.00 0.00 N ATOM 372 CA THR A 24 -1.176 7.121 6.989 1.00 0.00 C ATOM 373 C THR A 24 -0.883 5.624 7.105 1.00 0.00 C ATOM 374 O THR A 24 -0.117 5.203 7.971 1.00 0.00 O ATOM 375 CB THR A 24 -2.438 7.553 7.739 1.00 0.00 C ATOM 376 OG1 THR A 24 -3.505 7.163 6.878 1.00 0.00 O ATOM 377 CG2 THR A 24 -2.572 9.074 7.832 1.00 0.00 C ATOM 0 H THR A 24 -2.297 7.612 5.288 1.00 0.00 H new ATOM 0 HA THR A 24 -0.322 7.624 7.443 1.00 0.00 H new ATOM 0 HB THR A 24 -2.427 7.127 8.742 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.361 7.405 7.288 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.484 9.327 8.373 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.711 9.483 8.360 1.00 0.00 H new ATOM 0 HG23 THR A 24 -2.617 9.497 6.829 1.00 0.00 H new ATOM 385 N ASN A 25 -1.507 4.861 6.221 1.00 0.00 N ATOM 386 CA ASN A 25 -1.391 3.414 6.267 1.00 0.00 C ATOM 387 C ASN A 25 -1.702 2.837 4.883 1.00 0.00 C ATOM 388 O ASN A 25 -2.302 3.509 4.048 1.00 0.00 O ATOM 389 CB ASN A 25 -2.384 2.813 7.263 1.00 0.00 C ATOM 390 CG ASN A 25 -2.065 1.341 7.535 1.00 0.00 C ATOM 391 OD1 ASN A 25 -0.951 0.877 7.355 1.00 0.00 O ATOM 392 ND2 ASN A 25 -3.102 0.636 7.979 1.00 0.00 N ATOM 0 H ASN A 25 -2.095 5.218 5.468 1.00 0.00 H new ATOM 0 HA ASN A 25 -0.375 3.167 6.577 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.353 3.374 8.197 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.397 2.903 6.871 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -2.991 -0.356 8.191 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -4.008 1.087 8.107 1.00 0.00 H new ATOM 399 N GLY A 26 -1.277 1.597 4.686 1.00 0.00 N ATOM 400 CA GLY A 26 -1.594 0.885 3.460 1.00 0.00 C ATOM 401 C GLY A 26 -1.962 -0.571 3.751 1.00 0.00 C ATOM 402 O GLY A 26 -1.643 -1.095 4.817 1.00 0.00 O ATOM 0 H GLY A 26 -0.717 1.068 5.354 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.423 1.379 2.952 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.740 0.920 2.784 1.00 0.00 H new ATOM 406 N ARG A 27 -2.629 -1.184 2.784 1.00 0.00 N ATOM 407 CA ARG A 27 -3.081 -2.556 2.940 1.00 0.00 C ATOM 408 C ARG A 27 -3.202 -3.234 1.574 1.00 0.00 C ATOM 409 O ARG A 27 -3.596 -2.601 0.596 1.00 0.00 O ATOM 410 CB ARG A 27 -4.434 -2.613 3.651 1.00 0.00 C ATOM 411 CG ARG A 27 -4.732 -4.028 4.151 1.00 0.00 C ATOM 412 CD ARG A 27 -6.012 -4.056 4.990 1.00 0.00 C ATOM 413 NE ARG A 27 -5.850 -3.203 6.189 1.00 0.00 N ATOM 414 CZ ARG A 27 -5.086 -3.524 7.241 1.00 0.00 C ATOM 415 NH1 ARG A 27 -4.512 -4.734 7.309 1.00 0.00 N ATOM 416 NH2 ARG A 27 -4.895 -2.636 8.226 1.00 0.00 N ATOM 0 H ARG A 27 -2.867 -0.756 1.890 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.342 -3.081 3.546 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -4.437 -1.919 4.491 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -5.221 -2.291 2.969 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -4.835 -4.703 3.302 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -3.894 -4.391 4.747 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -6.855 -3.704 4.395 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -6.238 -5.079 5.289 1.00 0.00 H new ATOM 0 HE ARG A 27 -6.352 -2.315 6.216 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -4.657 -5.410 6.559 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -3.930 -4.978 8.110 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.332 -1.716 8.175 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -4.313 -2.880 9.027 1.00 0.00 H new ATOM 430 N CYS A 28 -2.855 -4.512 1.550 1.00 0.00 N ATOM 431 CA CYS A 28 -2.832 -5.259 0.304 1.00 0.00 C ATOM 432 C CYS A 28 -4.239 -5.803 0.045 1.00 0.00 C ATOM 433 O CYS A 28 -4.625 -6.827 0.607 1.00 0.00 O ATOM 434 CB CYS A 28 -1.785 -6.373 0.330 1.00 0.00 C ATOM 435 SG CYS A 28 -1.346 -7.054 -1.311 1.00 0.00 S ATOM 0 H CYS A 28 -2.587 -5.050 2.374 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.542 -4.599 -0.513 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.880 -5.991 0.803 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.154 -7.184 0.957 1.00 0.00 H new ATOM 440 N VAL A 29 -4.965 -5.095 -0.807 1.00 0.00 N ATOM 441 CA VAL A 29 -6.323 -5.492 -1.143 1.00 0.00 C ATOM 442 C VAL A 29 -6.312 -6.258 -2.467 1.00 0.00 C ATOM 443 O VAL A 29 -6.013 -5.688 -3.515 1.00 0.00 O ATOM 444 CB VAL A 29 -7.235 -4.264 -1.170 1.00 0.00 C ATOM 445 CG1 VAL A 29 -8.652 -4.644 -1.608 1.00 0.00 C ATOM 446 CG2 VAL A 29 -7.252 -3.564 0.190 1.00 0.00 C ATOM 0 H VAL A 29 -4.640 -4.249 -1.275 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.725 -6.162 -0.383 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.833 -3.564 -1.902 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -9.281 -3.754 -1.619 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.620 -5.078 -2.607 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -9.066 -5.372 -0.910 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.908 -2.695 0.144 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -7.618 -4.254 0.950 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -6.242 -3.244 0.447 1.00 0.00 H new ATOM 456 N ASN A 30 -6.641 -7.538 -2.377 1.00 0.00 N ATOM 457 CA ASN A 30 -6.828 -8.349 -3.568 1.00 0.00 C ATOM 458 C ASN A 30 -5.542 -8.335 -4.396 1.00 0.00 C ATOM 459 O ASN A 30 -5.591 -8.334 -5.625 1.00 0.00 O ATOM 460 CB ASN A 30 -7.958 -7.795 -4.439 1.00 0.00 C ATOM 461 CG ASN A 30 -9.251 -7.654 -3.635 1.00 0.00 C ATOM 462 OD1 ASN A 30 -9.421 -8.237 -2.576 1.00 0.00 O ATOM 463 ND2 ASN A 30 -10.151 -6.850 -4.195 1.00 0.00 N ATOM 0 H ASN A 30 -6.783 -8.034 -1.497 1.00 0.00 H new ATOM 0 HA ASN A 30 -7.080 -9.361 -3.251 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -7.669 -6.825 -4.842 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -8.124 -8.457 -5.289 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -11.048 -6.690 -3.736 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -9.944 -6.393 -5.083 1.00 0.00 H new ATOM 470 N GLY A 31 -4.421 -8.326 -3.690 1.00 0.00 N ATOM 471 CA GLY A 31 -3.131 -8.527 -4.328 1.00 0.00 C ATOM 472 C GLY A 31 -2.601 -7.218 -4.916 1.00 0.00 C ATOM 473 O GLY A 31 -1.635 -7.222 -5.679 1.00 0.00 O ATOM 0 H GLY A 31 -4.379 -8.182 -2.681 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.419 -8.918 -3.601 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -3.224 -9.273 -5.117 1.00 0.00 H new ATOM 477 N PHE A 32 -3.253 -6.129 -4.538 1.00 0.00 N ATOM 478 CA PHE A 32 -2.809 -4.808 -4.951 1.00 0.00 C ATOM 479 C PHE A 32 -2.831 -3.830 -3.774 1.00 0.00 C ATOM 480 O PHE A 32 -3.678 -3.938 -2.889 1.00 0.00 O ATOM 481 CB PHE A 32 -3.786 -4.322 -6.022 1.00 0.00 C ATOM 482 CG PHE A 32 -3.491 -4.857 -7.424 1.00 0.00 C ATOM 483 CD1 PHE A 32 -2.601 -4.211 -8.225 1.00 0.00 C ATOM 484 CD2 PHE A 32 -4.117 -5.980 -7.869 1.00 0.00 C ATOM 485 CE1 PHE A 32 -2.328 -4.709 -9.527 1.00 0.00 C ATOM 486 CE2 PHE A 32 -3.842 -6.478 -9.171 1.00 0.00 C ATOM 487 CZ PHE A 32 -2.953 -5.832 -9.972 1.00 0.00 C ATOM 0 H PHE A 32 -4.086 -6.134 -3.950 1.00 0.00 H new ATOM 0 HA PHE A 32 -1.787 -4.859 -5.327 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -4.796 -4.616 -5.738 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -3.767 -3.232 -6.049 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -2.103 -3.321 -7.871 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -4.823 -6.493 -7.233 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -1.623 -4.195 -10.164 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -4.339 -7.369 -9.524 1.00 0.00 H new ATOM 0 HZ PHE A 32 -2.743 -6.211 -10.961 1.00 0.00 H new ATOM 497 N CYS A 33 -1.889 -2.899 -3.803 1.00 0.00 N ATOM 498 CA CYS A 33 -1.697 -1.993 -2.683 1.00 0.00 C ATOM 499 C CYS A 33 -2.827 -0.963 -2.700 1.00 0.00 C ATOM 500 O CYS A 33 -3.179 -0.439 -3.756 1.00 0.00 O ATOM 501 CB CYS A 33 -0.319 -1.331 -2.721 1.00 0.00 C ATOM 502 SG CYS A 33 1.088 -2.466 -2.439 1.00 0.00 S ATOM 0 H CYS A 33 -1.250 -2.752 -4.585 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.732 -2.553 -1.748 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.190 -0.849 -3.690 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.289 -0.544 -1.967 1.00 0.00 H new ATOM 507 N ASP A 34 -3.366 -0.702 -1.518 1.00 0.00 N ATOM 508 CA ASP A 34 -4.338 0.366 -1.357 1.00 0.00 C ATOM 509 C ASP A 34 -3.861 1.324 -0.265 1.00 0.00 C ATOM 510 O ASP A 34 -3.590 0.904 0.860 1.00 0.00 O ATOM 511 CB ASP A 34 -5.701 -0.188 -0.938 1.00 0.00 C ATOM 512 CG ASP A 34 -6.828 0.845 -0.876 1.00 0.00 C ATOM 513 OD1 ASP A 34 -6.592 2.032 -0.607 1.00 0.00 O ATOM 514 OD2 ASP A 34 -8.007 0.381 -1.120 1.00 0.00 O ATOM 0 H ASP A 34 -3.148 -1.212 -0.662 1.00 0.00 H new ATOM 0 HA ASP A 34 -4.436 0.879 -2.314 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -5.987 -0.974 -1.637 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -5.601 -0.654 0.042 1.00 0.00 H new ATOM 520 N CYS A 35 -3.772 2.594 -0.632 1.00 0.00 N ATOM 521 CA CYS A 35 -3.172 3.586 0.244 1.00 0.00 C ATOM 522 C CYS A 35 -4.282 4.507 0.755 1.00 0.00 C ATOM 523 O CYS A 35 -5.106 4.984 -0.023 1.00 0.00 O ATOM 524 CB CYS A 35 -2.062 4.367 -0.463 1.00 0.00 C ATOM 525 SG CYS A 35 -0.692 3.340 -1.107 1.00 0.00 S ATOM 0 H CYS A 35 -4.105 2.959 -1.524 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.695 3.090 1.089 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.500 4.924 -1.291 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.652 5.099 0.233 1.00 0.00 H new ATOM 530 N PHE A 36 -4.265 4.732 2.061 1.00 0.00 N ATOM 531 CA PHE A 36 -5.295 5.536 2.695 1.00 0.00 C ATOM 532 C PHE A 36 -4.801 6.113 4.024 1.00 0.00 C ATOM 533 O PHE A 36 -3.801 5.651 4.571 1.00 0.00 O ATOM 534 CB PHE A 36 -6.483 4.610 2.965 1.00 0.00 C ATOM 535 CG PHE A 36 -6.120 3.344 3.745 1.00 0.00 C ATOM 536 CD1 PHE A 36 -5.735 2.222 3.078 1.00 0.00 C ATOM 537 CD2 PHE A 36 -6.181 3.341 5.104 1.00 0.00 C ATOM 538 CE1 PHE A 36 -5.398 1.048 3.802 1.00 0.00 C ATOM 539 CE2 PHE A 36 -5.844 2.166 5.827 1.00 0.00 C ATOM 540 CZ PHE A 36 -5.460 1.045 5.161 1.00 0.00 C ATOM 541 OXT PHE A 36 -5.506 7.087 4.491 1.00 0.00 O ATOM 0 H PHE A 36 -3.554 4.371 2.697 1.00 0.00 H new ATOM 0 HA PHE A 36 -5.567 6.369 2.047 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -7.242 5.162 3.520 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -6.930 4.323 2.013 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -5.686 2.225 1.999 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -6.486 4.232 5.633 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -5.092 0.157 3.274 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.893 2.163 6.906 1.00 0.00 H new ATOM 0 HZ PHE A 36 -5.204 0.151 5.711 1.00 0.00 H new