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 -23:sc= 1.13 USER MOD Set 1.2: A 12 GLN : amide:sc= 1.69 K(o=2.8,f=-5.4!) USER MOD Single : A 3 THR OG1 : rot -66:sc= 0.856 USER MOD Single : A 6 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0151) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0435) 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 36:sc= 0.222 USER MOD Single : A 25 ASN : amide:sc= -0.729 X(o=-0.73,f=-1) USER MOD Single : A 30 ASN : amide:sc=-0.00012 K(o=-0.00012,f=-0.95) USER MOD ----------------------------------------------------------------- ATOM 27 N PRO A 2 -7.110 2.457 -4.418 1.00 0.00 N ATOM 28 CA PRO A 2 -6.264 1.390 -4.924 1.00 0.00 C ATOM 29 C PRO A 2 -5.060 1.955 -5.681 1.00 0.00 C ATOM 30 O PRO A 2 -5.042 3.133 -6.034 1.00 0.00 O ATOM 31 CB PRO A 2 -7.175 0.548 -5.801 1.00 0.00 C ATOM 32 CG PRO A 2 -8.369 1.430 -6.128 1.00 0.00 C ATOM 33 CD PRO A 2 -8.341 2.621 -5.185 1.00 0.00 C ATOM 0 HA PRO A 2 -5.829 0.786 -4.128 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -6.661 0.233 -6.709 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -7.489 -0.358 -5.282 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.325 1.763 -7.165 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -9.298 0.873 -6.012 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -8.342 3.562 -5.735 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.215 2.631 -4.534 1.00 0.00 H new ATOM 41 N THR A 3 -4.083 1.089 -5.906 1.00 0.00 N ATOM 42 CA THR A 3 -2.961 1.432 -6.763 1.00 0.00 C ATOM 43 C THR A 3 -2.688 0.307 -7.762 1.00 0.00 C ATOM 44 O THR A 3 -3.535 -0.560 -7.973 1.00 0.00 O ATOM 45 CB THR A 3 -1.764 1.754 -5.866 1.00 0.00 C ATOM 46 OG1 THR A 3 -1.306 0.478 -5.427 1.00 0.00 O ATOM 47 CG2 THR A 3 -2.172 2.468 -4.577 1.00 0.00 C ATOM 0 H THR A 3 -4.045 0.150 -5.509 1.00 0.00 H new ATOM 0 HA THR A 3 -3.179 2.312 -7.368 1.00 0.00 H new ATOM 0 HB THR A 3 -1.056 2.375 -6.415 1.00 0.00 H new ATOM 0 HG1 THR A 3 -1.985 0.067 -4.852 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.285 2.673 -3.978 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.668 3.407 -4.823 1.00 0.00 H new ATOM 0 HG23 THR A 3 -2.854 1.834 -4.010 1.00 0.00 H new ATOM 55 N ASP A 4 -1.502 0.355 -8.350 1.00 0.00 N ATOM 56 CA ASP A 4 -1.114 -0.638 -9.336 1.00 0.00 C ATOM 57 C ASP A 4 0.050 -1.467 -8.789 1.00 0.00 C ATOM 58 O ASP A 4 0.593 -2.320 -9.489 1.00 0.00 O ATOM 59 CB ASP A 4 -0.652 0.025 -10.634 1.00 0.00 C ATOM 60 CG ASP A 4 0.621 0.866 -10.514 1.00 0.00 C ATOM 61 OD1 ASP A 4 1.556 0.728 -11.317 1.00 0.00 O ATOM 62 OD2 ASP A 4 0.630 1.703 -9.532 1.00 0.00 O ATOM 0 H ASP A 4 -0.796 1.067 -8.162 1.00 0.00 H new ATOM 0 HA ASP A 4 -1.981 -1.266 -9.540 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -0.488 -0.751 -11.382 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.456 0.661 -11.005 1.00 0.00 H new ATOM 68 N ILE A 5 0.399 -1.187 -7.542 1.00 0.00 N ATOM 69 CA ILE A 5 1.568 -1.801 -6.935 1.00 0.00 C ATOM 70 C ILE A 5 1.214 -3.215 -6.473 1.00 0.00 C ATOM 71 O ILE A 5 0.329 -3.395 -5.637 1.00 0.00 O ATOM 72 CB ILE A 5 2.125 -0.911 -5.823 1.00 0.00 C ATOM 73 CG1 ILE A 5 2.557 0.450 -6.375 1.00 0.00 C ATOM 74 CG2 ILE A 5 3.260 -1.613 -5.075 1.00 0.00 C ATOM 75 CD1 ILE A 5 2.814 1.444 -5.240 1.00 0.00 C ATOM 0 H ILE A 5 -0.108 -0.543 -6.935 1.00 0.00 H new ATOM 0 HA ILE A 5 2.371 -1.896 -7.666 1.00 0.00 H new ATOM 0 HB ILE A 5 1.329 -0.728 -5.101 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.461 0.334 -6.973 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.784 0.840 -7.037 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.638 -0.958 -4.290 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.887 -2.535 -4.630 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.065 -1.846 -5.772 1.00 0.00 H new ATOM 0 HD11 ILE A 5 3.120 2.403 -5.658 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.902 1.576 -4.658 1.00 0.00 H new ATOM 0 HD13 ILE A 5 3.604 1.062 -4.594 1.00 0.00 H new ATOM 87 N LYS A 6 1.923 -4.183 -7.034 1.00 0.00 N ATOM 88 CA LYS A 6 1.648 -5.579 -6.743 1.00 0.00 C ATOM 89 C LYS A 6 2.257 -5.943 -5.388 1.00 0.00 C ATOM 90 O LYS A 6 3.370 -5.524 -5.072 1.00 0.00 O ATOM 91 CB LYS A 6 2.125 -6.471 -7.891 1.00 0.00 C ATOM 92 CG LYS A 6 1.551 -7.883 -7.763 1.00 0.00 C ATOM 93 CD LYS A 6 0.143 -7.958 -8.359 1.00 0.00 C ATOM 94 CE LYS A 6 -0.531 -9.286 -8.005 1.00 0.00 C ATOM 95 NZ LYS A 6 0.149 -10.410 -8.687 1.00 0.00 N ATOM 0 H LYS A 6 2.689 -4.027 -7.690 1.00 0.00 H new ATOM 0 HA LYS A 6 0.574 -5.747 -6.666 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.822 -6.037 -8.844 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.214 -6.516 -7.893 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.204 -8.592 -8.272 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.521 -8.174 -6.713 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -0.459 -7.129 -7.985 1.00 0.00 H new ATOM 0 HD3 LYS A 6 0.196 -7.850 -9.442 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.504 -9.438 -6.926 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.581 -9.257 -8.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.351 -11.297 -8.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.146 -10.246 -9.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.131 -10.478 -8.350 1.00 0.00 H new ATOM 109 N CYS A 7 1.503 -6.719 -4.625 1.00 0.00 N ATOM 110 CA CYS A 7 1.945 -7.123 -3.299 1.00 0.00 C ATOM 111 C CYS A 7 1.304 -8.473 -2.970 1.00 0.00 C ATOM 112 O CYS A 7 0.282 -8.836 -3.551 1.00 0.00 O ATOM 113 CB CYS A 7 1.616 -6.063 -2.246 1.00 0.00 C ATOM 114 SG CYS A 7 -0.120 -5.485 -2.255 1.00 0.00 S ATOM 0 H CYS A 7 0.589 -7.080 -4.898 1.00 0.00 H new ATOM 0 HA CYS A 7 3.030 -7.225 -3.290 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.844 -6.468 -1.260 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.271 -5.205 -2.398 1.00 0.00 H new ATOM 119 N SER A 8 1.930 -9.178 -2.040 1.00 0.00 N ATOM 120 CA SER A 8 1.305 -10.343 -1.439 1.00 0.00 C ATOM 121 C SER A 8 0.613 -9.951 -0.132 1.00 0.00 C ATOM 122 O SER A 8 -0.396 -10.546 0.244 1.00 0.00 O ATOM 123 CB SER A 8 2.333 -11.448 -1.183 1.00 0.00 C ATOM 124 OG SER A 8 3.294 -11.067 -0.202 1.00 0.00 O ATOM 0 H SER A 8 2.863 -8.965 -1.688 1.00 0.00 H new ATOM 0 HA SER A 8 0.560 -10.729 -2.135 1.00 0.00 H new ATOM 0 HB2 SER A 8 1.819 -12.352 -0.855 1.00 0.00 H new ATOM 0 HB3 SER A 8 2.843 -11.691 -2.115 1.00 0.00 H new ATOM 0 HG SER A 8 3.341 -10.089 -0.153 1.00 0.00 H new ATOM 130 N GLU A 9 1.183 -8.951 0.526 1.00 0.00 N ATOM 131 CA GLU A 9 0.993 -8.793 1.958 1.00 0.00 C ATOM 132 C GLU A 9 1.045 -7.312 2.339 1.00 0.00 C ATOM 133 O GLU A 9 1.577 -6.493 1.592 1.00 0.00 O ATOM 134 CB GLU A 9 2.031 -9.598 2.741 1.00 0.00 C ATOM 135 CG GLU A 9 1.650 -11.079 2.795 1.00 0.00 C ATOM 136 CD GLU A 9 2.845 -11.938 3.214 1.00 0.00 C ATOM 137 OE1 GLU A 9 2.925 -12.363 4.376 1.00 0.00 O ATOM 138 OE2 GLU A 9 3.710 -12.159 2.284 1.00 0.00 O ATOM 0 H GLU A 9 1.776 -8.243 0.094 1.00 0.00 H new ATOM 0 HA GLU A 9 0.009 -9.181 2.220 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.010 -9.487 2.274 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.114 -9.203 3.754 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.830 -11.222 3.499 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.291 -11.402 1.818 1.00 0.00 H new ATOM 146 N SER A 10 0.486 -7.014 3.502 1.00 0.00 N ATOM 147 CA SER A 10 0.109 -5.647 3.822 1.00 0.00 C ATOM 148 C SER A 10 1.346 -4.846 4.233 1.00 0.00 C ATOM 149 O SER A 10 1.427 -3.647 3.972 1.00 0.00 O ATOM 150 CB SER A 10 -0.940 -5.612 4.936 1.00 0.00 C ATOM 151 OG SER A 10 -2.178 -6.184 4.522 1.00 0.00 O ATOM 0 H SER A 10 0.285 -7.695 4.234 1.00 0.00 H new ATOM 0 HA SER A 10 -0.329 -5.195 2.932 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.564 -6.152 5.805 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.104 -4.580 5.248 1.00 0.00 H new ATOM 0 HG SER A 10 -2.820 -6.144 5.261 1.00 0.00 H new ATOM 157 N TYR A 11 2.278 -5.541 4.869 1.00 0.00 N ATOM 158 CA TYR A 11 3.460 -4.890 5.405 1.00 0.00 C ATOM 159 C TYR A 11 4.397 -4.440 4.283 1.00 0.00 C ATOM 160 O TYR A 11 5.313 -3.651 4.512 1.00 0.00 O ATOM 161 CB TYR A 11 4.172 -5.944 6.256 1.00 0.00 C ATOM 162 CG TYR A 11 4.949 -6.980 5.441 1.00 0.00 C ATOM 163 CD1 TYR A 11 6.215 -6.685 4.979 1.00 0.00 C ATOM 164 CD2 TYR A 11 4.383 -8.208 5.167 1.00 0.00 C ATOM 165 CE1 TYR A 11 6.947 -7.660 4.212 1.00 0.00 C ATOM 166 CE2 TYR A 11 5.115 -9.183 4.400 1.00 0.00 C ATOM 167 CZ TYR A 11 6.360 -8.861 3.960 1.00 0.00 C ATOM 168 OH TYR A 11 7.051 -9.780 3.235 1.00 0.00 O ATOM 0 H TYR A 11 2.238 -6.548 5.025 1.00 0.00 H new ATOM 0 HA TYR A 11 3.183 -4.005 5.979 1.00 0.00 H new ATOM 0 HB2 TYR A 11 4.860 -5.442 6.937 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.434 -6.459 6.871 1.00 0.00 H new ATOM 0 HD1 TYR A 11 6.657 -5.723 5.192 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.391 -8.438 5.528 1.00 0.00 H new ATOM 0 HE1 TYR A 11 7.939 -7.442 3.845 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.684 -10.148 4.179 1.00 0.00 H new ATOM 0 HH TYR A 11 6.510 -10.591 3.134 1.00 0.00 H new ATOM 178 N GLN A 12 4.135 -4.960 3.093 1.00 0.00 N ATOM 179 CA GLN A 12 4.834 -4.502 1.906 1.00 0.00 C ATOM 180 C GLN A 12 4.352 -3.105 1.511 1.00 0.00 C ATOM 181 O GLN A 12 5.138 -2.281 1.044 1.00 0.00 O ATOM 182 CB GLN A 12 4.656 -5.489 0.749 1.00 0.00 C ATOM 183 CG GLN A 12 5.211 -6.867 1.115 1.00 0.00 C ATOM 184 CD GLN A 12 5.075 -7.841 -0.057 1.00 0.00 C ATOM 185 OE1 GLN A 12 4.075 -8.522 -0.219 1.00 0.00 O ATOM 186 NE2 GLN A 12 6.133 -7.870 -0.863 1.00 0.00 N ATOM 0 H GLN A 12 3.448 -5.695 2.926 1.00 0.00 H new ATOM 0 HA GLN A 12 5.898 -4.447 2.135 1.00 0.00 H new ATOM 0 HB2 GLN A 12 3.599 -5.574 0.498 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.165 -5.111 -0.138 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.260 -6.777 1.398 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.679 -7.259 1.982 1.00 0.00 H new ATOM 0 HE21 GLN A 12 6.938 -7.274 -0.670 1.00 0.00 H new ATOM 0 HE22 GLN A 12 6.139 -8.488 -1.674 1.00 0.00 H new ATOM 195 N CYS A 13 3.063 -2.878 1.716 1.00 0.00 N ATOM 196 CA CYS A 13 2.406 -1.718 1.139 1.00 0.00 C ATOM 197 C CYS A 13 2.607 -0.532 2.085 1.00 0.00 C ATOM 198 O CYS A 13 2.843 0.589 1.639 1.00 0.00 O ATOM 199 CB CYS A 13 0.924 -1.985 0.866 1.00 0.00 C ATOM 200 SG CYS A 13 0.593 -3.363 -0.291 1.00 0.00 S ATOM 0 H CYS A 13 2.456 -3.478 2.274 1.00 0.00 H new ATOM 0 HA CYS A 13 2.851 -1.489 0.171 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.427 -2.197 1.813 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.473 -1.077 0.466 1.00 0.00 H new ATOM 205 N PHE A 14 2.507 -0.822 3.373 1.00 0.00 N ATOM 206 CA PHE A 14 2.265 0.220 4.358 1.00 0.00 C ATOM 207 C PHE A 14 3.365 1.282 4.314 1.00 0.00 C ATOM 208 O PHE A 14 3.081 2.478 4.344 1.00 0.00 O ATOM 209 CB PHE A 14 2.273 -0.452 5.732 1.00 0.00 C ATOM 210 CG PHE A 14 2.994 0.355 6.814 1.00 0.00 C ATOM 211 CD1 PHE A 14 2.568 1.609 7.124 1.00 0.00 C ATOM 212 CD2 PHE A 14 4.060 -0.181 7.467 1.00 0.00 C ATOM 213 CE1 PHE A 14 3.236 2.358 8.129 1.00 0.00 C ATOM 214 CE2 PHE A 14 4.728 0.568 8.472 1.00 0.00 C ATOM 215 CZ PHE A 14 4.302 1.822 8.781 1.00 0.00 C ATOM 0 H PHE A 14 2.589 -1.763 3.758 1.00 0.00 H new ATOM 0 HA PHE A 14 1.315 0.713 4.153 1.00 0.00 H new ATOM 0 HB2 PHE A 14 1.244 -0.625 6.047 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.748 -1.429 5.645 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.722 2.035 6.606 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.399 -1.177 7.221 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.897 3.353 8.375 1.00 0.00 H new ATOM 0 HE2 PHE A 14 5.574 0.142 8.991 1.00 0.00 H new ATOM 0 HZ PHE A 14 4.810 2.392 9.544 1.00 0.00 H new ATOM 225 N PRO A 15 4.633 0.793 4.242 1.00 0.00 N ATOM 226 CA PRO A 15 5.777 1.686 4.190 1.00 0.00 C ATOM 227 C PRO A 15 5.910 2.328 2.808 1.00 0.00 C ATOM 228 O PRO A 15 6.395 3.451 2.685 1.00 0.00 O ATOM 229 CB PRO A 15 6.970 0.819 4.560 1.00 0.00 C ATOM 230 CG PRO A 15 6.521 -0.618 4.352 1.00 0.00 C ATOM 231 CD PRO A 15 5.007 -0.618 4.210 1.00 0.00 C ATOM 0 HA PRO A 15 5.685 2.528 4.876 1.00 0.00 H new ATOM 0 HB2 PRO A 15 7.832 1.053 3.935 1.00 0.00 H new ATOM 0 HB3 PRO A 15 7.270 0.989 5.594 1.00 0.00 H new ATOM 0 HG2 PRO A 15 6.988 -1.039 3.461 1.00 0.00 H new ATOM 0 HG3 PRO A 15 6.825 -1.239 5.195 1.00 0.00 H new ATOM 0 HD2 PRO A 15 4.697 -1.089 3.277 1.00 0.00 H new ATOM 0 HD3 PRO A 15 4.533 -1.172 5.020 1.00 0.00 H new ATOM 239 N VAL A 16 5.469 1.586 1.802 1.00 0.00 N ATOM 240 CA VAL A 16 5.542 2.064 0.432 1.00 0.00 C ATOM 241 C VAL A 16 4.579 3.239 0.255 1.00 0.00 C ATOM 242 O VAL A 16 4.873 4.182 -0.477 1.00 0.00 O ATOM 243 CB VAL A 16 5.266 0.914 -0.539 1.00 0.00 C ATOM 244 CG1 VAL A 16 4.134 1.270 -1.504 1.00 0.00 C ATOM 245 CG2 VAL A 16 6.535 0.524 -1.301 1.00 0.00 C ATOM 0 H VAL A 16 5.060 0.658 1.909 1.00 0.00 H new ATOM 0 HA VAL A 16 6.545 2.428 0.207 1.00 0.00 H new ATOM 0 HB VAL A 16 4.947 0.051 0.046 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.959 0.435 -2.183 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.225 1.475 -0.939 1.00 0.00 H new ATOM 0 HG13 VAL A 16 4.411 2.154 -2.079 1.00 0.00 H new ATOM 0 HG21 VAL A 16 6.312 -0.295 -1.984 1.00 0.00 H new ATOM 0 HG22 VAL A 16 6.897 1.381 -1.868 1.00 0.00 H new ATOM 0 HG23 VAL A 16 7.302 0.208 -0.594 1.00 0.00 H new ATOM 255 N CYS A 17 3.448 3.144 0.938 1.00 0.00 N ATOM 256 CA CYS A 17 2.406 4.148 0.806 1.00 0.00 C ATOM 257 C CYS A 17 2.860 5.412 1.541 1.00 0.00 C ATOM 258 O CYS A 17 2.638 6.525 1.066 1.00 0.00 O ATOM 259 CB CYS A 17 1.060 3.640 1.324 1.00 0.00 C ATOM 260 SG CYS A 17 0.259 2.376 0.269 1.00 0.00 S ATOM 0 H CYS A 17 3.230 2.386 1.585 1.00 0.00 H new ATOM 0 HA CYS A 17 2.251 4.377 -0.248 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.204 3.223 2.321 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.383 4.488 1.428 1.00 0.00 H new ATOM 265 N LYS A 18 3.486 5.196 2.689 1.00 0.00 N ATOM 266 CA LYS A 18 3.936 6.304 3.515 1.00 0.00 C ATOM 267 C LYS A 18 5.102 7.012 2.822 1.00 0.00 C ATOM 268 O LYS A 18 5.248 8.228 2.931 1.00 0.00 O ATOM 269 CB LYS A 18 4.263 5.819 4.928 1.00 0.00 C ATOM 270 CG LYS A 18 4.515 7.000 5.868 1.00 0.00 C ATOM 271 CD LYS A 18 4.728 6.521 7.306 1.00 0.00 C ATOM 272 CE LYS A 18 4.799 7.705 8.274 1.00 0.00 C ATOM 273 NZ LYS A 18 6.022 8.501 8.027 1.00 0.00 N ATOM 0 H LYS A 18 3.692 4.271 3.066 1.00 0.00 H new ATOM 0 HA LYS A 18 3.141 7.040 3.631 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.439 5.216 5.309 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.143 5.176 4.901 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.391 7.556 5.533 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.669 7.686 5.831 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.913 5.858 7.596 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.649 5.941 7.367 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.917 8.335 8.154 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.794 7.343 9.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.118 9.228 8.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.853 7.876 8.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.956 8.959 7.096 1.00 0.00 H new ATOM 287 N SER A 19 5.902 6.220 2.123 1.00 0.00 N ATOM 288 CA SER A 19 7.049 6.756 1.410 1.00 0.00 C ATOM 289 C SER A 19 6.583 7.516 0.166 1.00 0.00 C ATOM 290 O SER A 19 6.999 8.649 -0.066 1.00 0.00 O ATOM 291 CB SER A 19 8.022 5.644 1.018 1.00 0.00 C ATOM 292 OG SER A 19 9.158 6.149 0.320 1.00 0.00 O ATOM 0 H SER A 19 5.778 5.211 2.035 1.00 0.00 H new ATOM 0 HA SER A 19 7.573 7.444 2.073 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.352 5.118 1.914 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.507 4.915 0.392 1.00 0.00 H new ATOM 0 HG SER A 19 9.756 5.408 0.089 1.00 0.00 H new ATOM 298 N ARG A 20 5.723 6.861 -0.602 1.00 0.00 N ATOM 299 CA ARG A 20 5.401 7.334 -1.938 1.00 0.00 C ATOM 300 C ARG A 20 4.364 8.456 -1.867 1.00 0.00 C ATOM 301 O ARG A 20 4.635 9.583 -2.279 1.00 0.00 O ATOM 302 CB ARG A 20 4.856 6.199 -2.806 1.00 0.00 C ATOM 303 CG ARG A 20 4.502 6.703 -4.208 1.00 0.00 C ATOM 304 CD ARG A 20 5.746 7.218 -4.934 1.00 0.00 C ATOM 305 NE ARG A 20 5.845 8.688 -4.788 1.00 0.00 N ATOM 306 CZ ARG A 20 5.036 9.560 -5.405 1.00 0.00 C ATOM 307 NH1 ARG A 20 4.101 9.120 -6.257 1.00 0.00 N ATOM 308 NH2 ARG A 20 5.164 10.874 -5.168 1.00 0.00 N ATOM 0 H ARG A 20 5.240 6.007 -0.324 1.00 0.00 H new ATOM 0 HA ARG A 20 6.319 7.711 -2.388 1.00 0.00 H new ATOM 0 HB2 ARG A 20 5.597 5.403 -2.878 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.971 5.769 -2.336 1.00 0.00 H new ATOM 0 HG2 ARG A 20 4.047 5.897 -4.784 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.762 7.500 -4.136 1.00 0.00 H new ATOM 0 HD2 ARG A 20 6.638 6.743 -4.526 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.697 6.952 -5.990 1.00 0.00 H new ATOM 0 HE ARG A 20 6.574 9.060 -4.180 1.00 0.00 H new ATOM 0 HH11 ARG A 20 4.004 8.121 -6.437 1.00 0.00 H new ATOM 0 HH12 ARG A 20 3.486 9.784 -6.726 1.00 0.00 H new ATOM 0 HH21 ARG A 20 5.876 11.208 -4.519 1.00 0.00 H new ATOM 0 HH22 ARG A 20 4.549 11.539 -5.637 1.00 0.00 H new ATOM 322 N PHE A 21 3.198 8.110 -1.341 1.00 0.00 N ATOM 323 CA PHE A 21 2.037 8.975 -1.461 1.00 0.00 C ATOM 324 C PHE A 21 1.829 9.792 -0.184 1.00 0.00 C ATOM 325 O PHE A 21 1.001 10.701 -0.153 1.00 0.00 O ATOM 326 CB PHE A 21 0.824 8.068 -1.674 1.00 0.00 C ATOM 327 CG PHE A 21 0.888 7.235 -2.957 1.00 0.00 C ATOM 328 CD1 PHE A 21 0.742 7.838 -4.166 1.00 0.00 C ATOM 329 CD2 PHE A 21 1.091 5.892 -2.885 1.00 0.00 C ATOM 330 CE1 PHE A 21 0.801 7.065 -5.357 1.00 0.00 C ATOM 331 CE2 PHE A 21 1.150 5.119 -4.076 1.00 0.00 C ATOM 332 CZ PHE A 21 1.004 5.722 -5.285 1.00 0.00 C ATOM 0 H PHE A 21 3.033 7.242 -0.831 1.00 0.00 H new ATOM 0 HA PHE A 21 2.175 9.671 -2.288 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.731 7.396 -0.821 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.077 8.682 -1.696 1.00 0.00 H new ATOM 0 HD1 PHE A 21 0.581 8.905 -4.222 1.00 0.00 H new ATOM 0 HD2 PHE A 21 1.207 5.414 -1.924 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.685 7.543 -6.318 1.00 0.00 H new ATOM 0 HE2 PHE A 21 1.311 4.052 -4.020 1.00 0.00 H new ATOM 0 HZ PHE A 21 1.049 5.134 -6.190 1.00 0.00 H new ATOM 342 N GLY A 22 2.594 9.439 0.838 1.00 0.00 N ATOM 343 CA GLY A 22 2.540 10.161 2.098 1.00 0.00 C ATOM 344 C GLY A 22 1.257 9.831 2.864 1.00 0.00 C ATOM 345 O GLY A 22 0.787 10.634 3.669 1.00 0.00 O ATOM 0 H GLY A 22 3.255 8.662 0.820 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.407 9.904 2.706 1.00 0.00 H new ATOM 0 HA3 GLY A 22 2.590 11.233 1.909 1.00 0.00 H new ATOM 349 N LYS A 23 0.725 8.650 2.584 1.00 0.00 N ATOM 350 CA LYS A 23 -0.512 8.219 3.212 1.00 0.00 C ATOM 351 C LYS A 23 -0.207 7.672 4.608 1.00 0.00 C ATOM 352 O LYS A 23 0.940 7.349 4.916 1.00 0.00 O ATOM 353 CB LYS A 23 -1.252 7.228 2.311 1.00 0.00 C ATOM 354 CG LYS A 23 -1.746 7.911 1.035 1.00 0.00 C ATOM 355 CD LYS A 23 -3.254 8.168 1.097 1.00 0.00 C ATOM 356 CE LYS A 23 -3.721 8.990 -0.105 1.00 0.00 C ATOM 357 NZ LYS A 23 -5.180 9.223 -0.038 1.00 0.00 N ATOM 0 H LYS A 23 1.128 7.978 1.931 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.188 9.064 3.342 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.590 6.402 2.052 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.098 6.802 2.851 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.218 8.855 0.896 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.515 7.287 0.172 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -3.787 7.218 1.121 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.499 8.695 2.019 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.195 9.944 -0.127 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.472 8.468 -1.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.480 9.783 -0.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.678 8.310 -0.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.409 9.741 0.834 1.00 0.00 H new ATOM 371 N THR A 24 -1.253 7.583 5.415 1.00 0.00 N ATOM 372 CA THR A 24 -1.090 7.236 6.817 1.00 0.00 C ATOM 373 C THR A 24 -0.793 5.742 6.966 1.00 0.00 C ATOM 374 O THR A 24 -0.019 5.343 7.834 1.00 0.00 O ATOM 375 CB THR A 24 -2.347 7.683 7.564 1.00 0.00 C ATOM 376 OG1 THR A 24 -3.416 7.310 6.699 1.00 0.00 O ATOM 377 CG2 THR A 24 -2.460 9.205 7.663 1.00 0.00 C ATOM 0 H THR A 24 -2.217 7.745 5.125 1.00 0.00 H new ATOM 0 HA THR A 24 -0.234 7.750 7.255 1.00 0.00 H new ATOM 0 HB THR A 24 -2.345 7.254 8.566 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.197 6.465 6.253 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.370 9.468 8.202 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.595 9.600 8.196 1.00 0.00 H new ATOM 0 HG23 THR A 24 -2.496 9.633 6.661 1.00 0.00 H new ATOM 385 N ASN A 25 -1.423 4.958 6.103 1.00 0.00 N ATOM 386 CA ASN A 25 -1.271 3.514 6.156 1.00 0.00 C ATOM 387 C ASN A 25 -1.721 2.910 4.825 1.00 0.00 C ATOM 388 O ASN A 25 -2.392 3.571 4.034 1.00 0.00 O ATOM 389 CB ASN A 25 -2.134 2.910 7.266 1.00 0.00 C ATOM 390 CG ASN A 25 -1.708 1.471 7.569 1.00 0.00 C ATOM 391 OD1 ASN A 25 -2.284 0.511 7.082 1.00 0.00 O ATOM 392 ND2 ASN A 25 -0.672 1.376 8.395 1.00 0.00 N ATOM 0 H ASN A 25 -2.039 5.295 5.364 1.00 0.00 H new ATOM 0 HA ASN A 25 -0.222 3.292 6.354 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.049 3.516 8.168 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.182 2.928 6.967 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.312 0.459 8.658 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.237 2.220 8.766 1.00 0.00 H new ATOM 399 N GLY A 26 -1.334 1.660 4.617 1.00 0.00 N ATOM 400 CA GLY A 26 -1.737 0.939 3.423 1.00 0.00 C ATOM 401 C GLY A 26 -1.842 -0.563 3.698 1.00 0.00 C ATOM 402 O GLY A 26 -1.269 -1.063 4.664 1.00 0.00 O ATOM 0 H GLY A 26 -0.744 1.128 5.257 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.698 1.316 3.073 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.015 1.117 2.626 1.00 0.00 H new ATOM 406 N ARG A 27 -2.579 -1.241 2.830 1.00 0.00 N ATOM 407 CA ARG A 27 -2.775 -2.673 2.972 1.00 0.00 C ATOM 408 C ARG A 27 -3.053 -3.310 1.608 1.00 0.00 C ATOM 409 O ARG A 27 -3.440 -2.620 0.666 1.00 0.00 O ATOM 410 CB ARG A 27 -3.939 -2.979 3.916 1.00 0.00 C ATOM 411 CG ARG A 27 -5.230 -2.319 3.428 1.00 0.00 C ATOM 412 CD ARG A 27 -6.405 -2.666 4.343 1.00 0.00 C ATOM 413 NE ARG A 27 -6.214 -2.040 5.671 1.00 0.00 N ATOM 414 CZ ARG A 27 -7.043 -2.212 6.709 1.00 0.00 C ATOM 415 NH1 ARG A 27 -8.152 -2.952 6.566 1.00 0.00 N ATOM 416 NH2 ARG A 27 -6.766 -1.644 7.890 1.00 0.00 N ATOM 0 H ARG A 27 -3.048 -0.824 2.026 1.00 0.00 H new ATOM 0 HA ARG A 27 -1.861 -3.092 3.393 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -4.082 -4.057 3.985 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -3.701 -2.624 4.919 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.099 -1.237 3.394 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -5.448 -2.646 2.411 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -7.338 -2.319 3.899 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -6.486 -3.748 4.450 1.00 0.00 H new ATOM 0 HE ARG A 27 -5.400 -1.440 5.804 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -8.364 -3.384 5.667 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -8.783 -3.083 7.356 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.923 -1.080 7.999 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -7.398 -1.775 8.680 1.00 0.00 H new ATOM 430 N CYS A 28 -2.846 -4.616 1.547 1.00 0.00 N ATOM 431 CA CYS A 28 -2.852 -5.317 0.274 1.00 0.00 C ATOM 432 C CYS A 28 -4.270 -5.830 0.016 1.00 0.00 C ATOM 433 O CYS A 28 -4.733 -6.751 0.687 1.00 0.00 O ATOM 434 CB CYS A 28 -1.821 -6.447 0.245 1.00 0.00 C ATOM 435 SG CYS A 28 -1.326 -6.990 -1.431 1.00 0.00 S ATOM 0 H CYS A 28 -2.673 -5.208 2.359 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.564 -4.632 -0.523 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.931 -6.122 0.784 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.226 -7.303 0.785 1.00 0.00 H new ATOM 440 N VAL A 29 -4.920 -5.213 -0.959 1.00 0.00 N ATOM 441 CA VAL A 29 -6.263 -5.618 -1.337 1.00 0.00 C ATOM 442 C VAL A 29 -6.205 -6.401 -2.650 1.00 0.00 C ATOM 443 O VAL A 29 -5.909 -5.836 -3.702 1.00 0.00 O ATOM 444 CB VAL A 29 -7.178 -4.393 -1.412 1.00 0.00 C ATOM 445 CG1 VAL A 29 -8.580 -4.784 -1.887 1.00 0.00 C ATOM 446 CG2 VAL A 29 -7.238 -3.670 -0.064 1.00 0.00 C ATOM 0 H VAL A 29 -4.541 -4.435 -1.499 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.688 -6.280 -0.582 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.756 -3.704 -2.144 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -9.210 -3.896 -1.931 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.516 -5.234 -2.878 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -9.013 -5.502 -1.190 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.895 -2.804 -0.145 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -7.625 -4.349 0.696 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -6.237 -3.342 0.218 1.00 0.00 H new ATOM 456 N ASN A 30 -6.492 -7.690 -2.546 1.00 0.00 N ATOM 457 CA ASN A 30 -6.651 -8.520 -3.728 1.00 0.00 C ATOM 458 C ASN A 30 -5.366 -8.469 -4.557 1.00 0.00 C ATOM 459 O ASN A 30 -5.414 -8.485 -5.786 1.00 0.00 O ATOM 460 CB ASN A 30 -7.798 -8.014 -4.606 1.00 0.00 C ATOM 461 CG ASN A 30 -9.094 -7.901 -3.801 1.00 0.00 C ATOM 462 OD1 ASN A 30 -9.248 -8.480 -2.738 1.00 0.00 O ATOM 463 ND2 ASN A 30 -10.016 -7.125 -4.366 1.00 0.00 N ATOM 0 H ASN A 30 -6.619 -8.180 -1.661 1.00 0.00 H new ATOM 0 HA ASN A 30 -6.868 -9.536 -3.400 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -7.539 -7.041 -5.024 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -7.945 -8.693 -5.446 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.916 -6.986 -3.907 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -9.822 -6.669 -5.258 1.00 0.00 H new ATOM 470 N GLY A 31 -4.246 -8.413 -3.851 1.00 0.00 N ATOM 471 CA GLY A 31 -2.952 -8.607 -4.483 1.00 0.00 C ATOM 472 C GLY A 31 -2.361 -7.273 -4.943 1.00 0.00 C ATOM 473 O GLY A 31 -1.267 -7.235 -5.504 1.00 0.00 O ATOM 0 H GLY A 31 -4.208 -8.236 -2.847 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.270 -9.089 -3.783 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -3.057 -9.276 -5.337 1.00 0.00 H new ATOM 477 N PHE A 32 -3.111 -6.210 -4.688 1.00 0.00 N ATOM 478 CA PHE A 32 -2.674 -4.878 -5.067 1.00 0.00 C ATOM 479 C PHE A 32 -2.859 -3.891 -3.913 1.00 0.00 C ATOM 480 O PHE A 32 -3.828 -3.984 -3.160 1.00 0.00 O ATOM 481 CB PHE A 32 -3.548 -4.438 -6.243 1.00 0.00 C ATOM 482 CG PHE A 32 -3.157 -5.070 -7.580 1.00 0.00 C ATOM 483 CD1 PHE A 32 -2.137 -4.541 -8.309 1.00 0.00 C ATOM 484 CD2 PHE A 32 -3.826 -6.160 -8.040 1.00 0.00 C ATOM 485 CE1 PHE A 32 -1.774 -5.127 -9.551 1.00 0.00 C ATOM 486 CE2 PHE A 32 -3.463 -6.747 -9.281 1.00 0.00 C ATOM 487 CZ PHE A 32 -2.444 -6.218 -10.010 1.00 0.00 C ATOM 0 H PHE A 32 -4.018 -6.245 -4.223 1.00 0.00 H new ATOM 0 HA PHE A 32 -1.616 -4.895 -5.330 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -4.586 -4.688 -6.024 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -3.494 -3.353 -6.336 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -1.604 -3.676 -7.943 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -4.635 -6.580 -7.461 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -0.966 -4.706 -10.131 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -3.996 -7.613 -9.646 1.00 0.00 H new ATOM 0 HZ PHE A 32 -2.167 -6.664 -10.954 1.00 0.00 H new ATOM 497 N CYS A 33 -1.914 -2.968 -3.808 1.00 0.00 N ATOM 498 CA CYS A 33 -1.824 -2.119 -2.633 1.00 0.00 C ATOM 499 C CYS A 33 -2.990 -1.128 -2.666 1.00 0.00 C ATOM 500 O CYS A 33 -3.386 -0.666 -3.734 1.00 0.00 O ATOM 501 CB CYS A 33 -0.472 -1.405 -2.552 1.00 0.00 C ATOM 502 SG CYS A 33 0.960 -2.507 -2.259 1.00 0.00 S ATOM 0 H CYS A 33 -1.204 -2.790 -4.518 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.893 -2.731 -1.734 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.309 -0.859 -3.481 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.514 -0.666 -1.752 1.00 0.00 H new ATOM 507 N ASP A 34 -3.507 -0.832 -1.483 1.00 0.00 N ATOM 508 CA ASP A 34 -4.522 0.199 -1.346 1.00 0.00 C ATOM 509 C ASP A 34 -4.137 1.140 -0.203 1.00 0.00 C ATOM 510 O ASP A 34 -3.995 0.709 0.940 1.00 0.00 O ATOM 511 CB ASP A 34 -5.886 -0.412 -1.016 1.00 0.00 C ATOM 512 CG ASP A 34 -7.045 0.586 -0.962 1.00 0.00 C ATOM 513 OD1 ASP A 34 -7.818 0.718 -1.923 1.00 0.00 O ATOM 514 OD2 ASP A 34 -7.140 1.251 0.139 1.00 0.00 O ATOM 0 H ASP A 34 -3.242 -1.288 -0.610 1.00 0.00 H new ATOM 0 HA ASP A 34 -4.586 0.737 -2.292 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -6.116 -1.173 -1.761 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -5.817 -0.919 -0.053 1.00 0.00 H new ATOM 520 N CYS A 35 -3.977 2.407 -0.552 1.00 0.00 N ATOM 521 CA CYS A 35 -3.414 3.374 0.376 1.00 0.00 C ATOM 522 C CYS A 35 -4.548 4.261 0.894 1.00 0.00 C ATOM 523 O CYS A 35 -5.455 4.617 0.142 1.00 0.00 O ATOM 524 CB CYS A 35 -2.297 4.196 -0.272 1.00 0.00 C ATOM 525 SG CYS A 35 -0.980 3.206 -1.069 1.00 0.00 S ATOM 0 H CYS A 35 -4.227 2.787 -1.465 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.952 2.851 1.213 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.738 4.857 -1.018 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.844 4.832 0.489 1.00 0.00 H new ATOM 530 N PHE A 36 -4.461 4.593 2.172 1.00 0.00 N ATOM 531 CA PHE A 36 -5.450 5.459 2.791 1.00 0.00 C ATOM 532 C PHE A 36 -4.861 6.188 4.000 1.00 0.00 C ATOM 533 O PHE A 36 -3.821 5.792 4.522 1.00 0.00 O ATOM 534 CB PHE A 36 -6.597 4.562 3.261 1.00 0.00 C ATOM 535 CG PHE A 36 -6.209 3.585 4.373 1.00 0.00 C ATOM 536 CD1 PHE A 36 -5.619 2.400 4.062 1.00 0.00 C ATOM 537 CD2 PHE A 36 -6.453 3.903 5.672 1.00 0.00 C ATOM 538 CE1 PHE A 36 -5.258 1.494 5.094 1.00 0.00 C ATOM 539 CE2 PHE A 36 -6.092 2.996 6.704 1.00 0.00 C ATOM 540 CZ PHE A 36 -5.503 1.811 6.394 1.00 0.00 C ATOM 541 OXT PHE A 36 -5.535 7.214 4.398 1.00 0.00 O ATOM 0 H PHE A 36 -3.720 4.278 2.798 1.00 0.00 H new ATOM 0 HA PHE A 36 -5.786 6.210 2.076 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -7.415 5.191 3.613 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -6.974 3.996 2.409 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -5.425 2.148 3.030 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -6.921 4.844 5.919 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -4.789 0.553 4.847 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -6.286 3.248 7.736 1.00 0.00 H new ATOM 0 HZ PHE A 36 -5.230 1.122 7.179 1.00 0.00 H new