USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 267 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 20 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 23 THR OG1 : rot 180:sc= 0.0133 USER MOD Set 2.1: A 11 CYS SG : rot -128:sc= 0.618 USER MOD Set 2.2: A 14 CYS SG : rot 164:sc= 0.581 USER MOD Set 2.3: A 27 HIS : no HE2:sc= -1.17 K(o=0.38,f=-2.3!) USER MOD Set 2.4: A 32 CYS SG : rot 112:sc= 0.348 USER MOD Single : A 2 SER OG : rot 36:sc= 0.166 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl 170:sc= 0 (180deg=-0.112) USER MOD Single : A 19 SER OG : rot 42:sc= 0.123 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 10 N SER A 2 -7.175 13.611 -0.436 1.00 1.00 N ATOM 11 CA SER A 2 -6.258 14.541 0.212 1.00 1.00 C ATOM 12 C SER A 2 -5.380 13.820 1.229 1.00 1.00 C ATOM 13 O SER A 2 -5.388 12.592 1.311 1.00 1.00 O ATOM 14 CB SER A 2 -7.038 15.663 0.901 1.00 1.00 C ATOM 15 OG SER A 2 -7.963 16.263 0.009 1.00 1.00 O ATOM 0 HA SER A 2 -5.616 14.972 -0.556 1.00 1.00 H new ATOM 0 HB2 SER A 2 -7.568 15.264 1.766 1.00 1.00 H new ATOM 0 HB3 SER A 2 -6.345 16.417 1.273 1.00 1.00 H new ATOM 0 HG SER A 2 -8.332 15.579 -0.588 1.00 1.00 H new ATOM 21 N LEU A 3 -4.625 14.592 2.004 1.00 1.00 N ATOM 22 CA LEU A 3 -3.742 14.028 3.018 1.00 1.00 C ATOM 23 C LEU A 3 -4.544 13.326 4.108 1.00 1.00 C ATOM 24 O LEU A 3 -5.771 13.260 4.043 1.00 1.00 O ATOM 25 CB LEU A 3 -2.872 15.125 3.636 1.00 1.00 C ATOM 26 CG LEU A 3 -3.646 16.277 4.281 1.00 1.00 C ATOM 27 CD1 LEU A 3 -2.948 16.746 5.550 1.00 1.00 C ATOM 28 CD2 LEU A 3 -3.802 17.429 3.300 1.00 1.00 C ATOM 0 H LEU A 3 -4.607 15.610 1.949 1.00 1.00 H new ATOM 0 HA LEU A 3 -3.098 13.293 2.534 1.00 1.00 H new ATOM 0 HB2 LEU A 3 -2.226 14.674 4.389 1.00 1.00 H new ATOM 0 HB3 LEU A 3 -2.222 15.532 2.861 1.00 1.00 H new ATOM 0 HG LEU A 3 -4.639 15.917 4.549 1.00 1.00 H new ATOM 0 HD11 LEU A 3 -3.513 17.565 5.994 1.00 1.00 H new ATOM 0 HD12 LEU A 3 -2.888 15.920 6.259 1.00 1.00 H new ATOM 0 HD13 LEU A 3 -1.942 17.089 5.307 1.00 1.00 H new ATOM 0 HD21 LEU A 3 -4.355 18.239 3.775 1.00 1.00 H new ATOM 0 HD22 LEU A 3 -2.817 17.788 3.001 1.00 1.00 H new ATOM 0 HD23 LEU A 3 -4.346 17.086 2.420 1.00 1.00 H new ATOM 40 N LEU A 4 -3.841 12.805 5.110 1.00 1.00 N ATOM 41 CA LEU A 4 -4.487 12.106 6.218 1.00 1.00 C ATOM 42 C LEU A 4 -5.142 10.814 5.739 1.00 1.00 C ATOM 43 O LEU A 4 -4.633 9.720 5.984 1.00 1.00 O ATOM 44 CB LEU A 4 -5.529 13.010 6.886 1.00 1.00 C ATOM 45 CG LEU A 4 -5.283 13.297 8.368 1.00 1.00 C ATOM 46 CD1 LEU A 4 -5.328 12.008 9.175 1.00 1.00 C ATOM 47 CD2 LEU A 4 -3.949 14.001 8.559 1.00 1.00 C ATOM 0 H LEU A 4 -2.824 12.853 5.178 1.00 1.00 H new ATOM 0 HA LEU A 4 -3.720 11.851 6.950 1.00 1.00 H new ATOM 0 HB2 LEU A 4 -5.563 13.958 6.349 1.00 1.00 H new ATOM 0 HB3 LEU A 4 -6.510 12.548 6.779 1.00 1.00 H new ATOM 0 HG LEU A 4 -6.074 13.955 8.728 1.00 1.00 H new ATOM 0 HD11 LEU A 4 -5.151 12.231 10.227 1.00 1.00 H new ATOM 0 HD12 LEU A 4 -6.307 11.542 9.063 1.00 1.00 H new ATOM 0 HD13 LEU A 4 -4.558 11.326 8.814 1.00 1.00 H new ATOM 0 HD21 LEU A 4 -3.790 14.198 9.619 1.00 1.00 H new ATOM 0 HD22 LEU A 4 -3.146 13.367 8.183 1.00 1.00 H new ATOM 0 HD23 LEU A 4 -3.953 14.944 8.012 1.00 1.00 H new ATOM 59 N LYS A 5 -6.274 10.949 5.055 1.00 1.00 N ATOM 60 CA LYS A 5 -6.999 9.793 4.542 1.00 1.00 C ATOM 61 C LYS A 5 -6.425 9.345 3.198 1.00 1.00 C ATOM 62 O LYS A 5 -6.054 10.174 2.367 1.00 1.00 O ATOM 63 CB LYS A 5 -8.485 10.123 4.390 1.00 1.00 C ATOM 64 CG LYS A 5 -9.324 9.713 5.590 1.00 1.00 C ATOM 65 CD LYS A 5 -10.179 8.491 5.284 1.00 1.00 C ATOM 66 CE LYS A 5 -10.040 7.428 6.362 1.00 1.00 C ATOM 67 NZ LYS A 5 -11.334 6.745 6.640 1.00 1.00 N ATOM 0 H LYS A 5 -6.708 11.847 4.844 1.00 1.00 H new ATOM 0 HA LYS A 5 -6.887 8.977 5.256 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -8.596 11.195 4.229 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -8.870 9.625 3.500 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -8.670 9.498 6.435 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -9.966 10.542 5.886 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -11.224 8.789 5.199 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -9.887 8.074 4.320 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -9.300 6.691 6.051 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -9.668 7.887 7.278 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 -11.196 6.028 7.380 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -12.034 7.444 6.961 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -11.677 6.285 5.773 1.00 1.00 H new ATOM 81 N PRO A 6 -6.347 8.022 2.964 1.00 1.00 N ATOM 82 CA PRO A 6 -5.817 7.475 1.713 1.00 1.00 C ATOM 83 C PRO A 6 -6.794 7.631 0.553 1.00 1.00 C ATOM 84 O PRO A 6 -7.975 7.916 0.756 1.00 1.00 O ATOM 85 CB PRO A 6 -5.608 5.997 2.040 1.00 1.00 C ATOM 86 CG PRO A 6 -6.620 5.698 3.091 1.00 1.00 C ATOM 87 CD PRO A 6 -6.767 6.960 3.899 1.00 1.00 C ATOM 0 HA PRO A 6 -4.911 7.989 1.392 1.00 1.00 H new ATOM 0 HB2 PRO A 6 -5.754 5.372 1.159 1.00 1.00 H new ATOM 0 HB3 PRO A 6 -4.596 5.810 2.399 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -7.571 5.408 2.645 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -6.296 4.868 3.719 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -7.794 7.104 4.234 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -6.141 6.940 4.791 1.00 1.00 H new ATOM 95 N ALA A 7 -6.294 7.445 -0.664 1.00 1.00 N ATOM 96 CA ALA A 7 -7.122 7.565 -1.858 1.00 1.00 C ATOM 97 C ALA A 7 -6.468 6.877 -3.050 1.00 1.00 C ATOM 98 O ALA A 7 -6.647 7.293 -4.195 1.00 1.00 O ATOM 99 CB ALA A 7 -7.386 9.030 -2.171 1.00 1.00 C ATOM 0 H ALA A 7 -5.319 7.210 -0.849 1.00 1.00 H new ATOM 0 HA ALA A 7 -8.073 7.069 -1.663 1.00 1.00 H new ATOM 0 HB1 ALA A 7 -8.005 9.105 -3.065 1.00 1.00 H new ATOM 0 HB2 ALA A 7 -7.903 9.494 -1.331 1.00 1.00 H new ATOM 0 HB3 ALA A 7 -6.439 9.542 -2.342 1.00 1.00 H new ATOM 105 N ARG A 8 -5.710 5.820 -2.775 1.00 1.00 N ATOM 106 CA ARG A 8 -5.028 5.073 -3.825 1.00 1.00 C ATOM 107 C ARG A 8 -4.798 3.626 -3.400 1.00 1.00 C ATOM 108 O ARG A 8 -4.683 3.329 -2.211 1.00 1.00 O ATOM 109 CB ARG A 8 -3.692 5.735 -4.167 1.00 1.00 C ATOM 110 CG ARG A 8 -3.359 5.704 -5.651 1.00 1.00 C ATOM 111 CD ARG A 8 -3.610 7.052 -6.310 1.00 1.00 C ATOM 112 NE ARG A 8 -2.365 7.720 -6.681 1.00 1.00 N ATOM 113 CZ ARG A 8 -2.311 8.880 -7.331 1.00 1.00 C ATOM 114 NH1 ARG A 8 -3.428 9.505 -7.683 1.00 1.00 N ATOM 115 NH2 ARG A 8 -1.136 9.417 -7.631 1.00 1.00 N ATOM 0 H ARG A 8 -5.553 5.462 -1.833 1.00 1.00 H new ATOM 0 HA ARG A 8 -5.664 5.077 -4.711 1.00 1.00 H new ATOM 0 HB2 ARG A 8 -3.713 6.771 -3.829 1.00 1.00 H new ATOM 0 HB3 ARG A 8 -2.896 5.235 -3.614 1.00 1.00 H new ATOM 0 HG2 ARG A 8 -2.315 5.422 -5.784 1.00 1.00 H new ATOM 0 HG3 ARG A 8 -3.961 4.940 -6.144 1.00 1.00 H new ATOM 0 HD2 ARG A 8 -4.225 6.912 -7.199 1.00 1.00 H new ATOM 0 HD3 ARG A 8 -4.174 7.689 -5.629 1.00 1.00 H new ATOM 0 HE ARG A 8 -1.485 7.271 -6.427 1.00 1.00 H new ATOM 0 HH11 ARG A 8 -4.334 9.096 -7.455 1.00 1.00 H new ATOM 0 HH12 ARG A 8 -3.380 10.394 -8.181 1.00 1.00 H new ATOM 0 HH21 ARG A 8 -0.274 8.941 -7.364 1.00 1.00 H new ATOM 0 HH22 ARG A 8 -1.094 10.306 -8.129 1.00 1.00 H new ATOM 129 N PHE A 9 -4.732 2.730 -4.379 1.00 1.00 N ATOM 130 CA PHE A 9 -4.516 1.313 -4.103 1.00 1.00 C ATOM 131 C PHE A 9 -3.602 0.688 -5.153 1.00 1.00 C ATOM 132 O PHE A 9 -4.025 -0.167 -5.933 1.00 1.00 O ATOM 133 CB PHE A 9 -5.852 0.562 -4.056 1.00 1.00 C ATOM 134 CG PHE A 9 -6.907 1.131 -4.962 1.00 1.00 C ATOM 135 CD1 PHE A 9 -6.852 0.926 -6.331 1.00 1.00 C ATOM 136 CD2 PHE A 9 -7.956 1.873 -4.441 1.00 1.00 C ATOM 137 CE1 PHE A 9 -7.823 1.448 -7.164 1.00 1.00 C ATOM 138 CE2 PHE A 9 -8.929 2.398 -5.268 1.00 1.00 C ATOM 139 CZ PHE A 9 -8.862 2.186 -6.632 1.00 1.00 C ATOM 0 H PHE A 9 -4.825 2.958 -5.369 1.00 1.00 H new ATOM 0 HA PHE A 9 -4.033 1.231 -3.129 1.00 1.00 H new ATOM 0 HB2 PHE A 9 -5.680 -0.480 -4.325 1.00 1.00 H new ATOM 0 HB3 PHE A 9 -6.225 0.569 -3.032 1.00 1.00 H new ATOM 0 HD1 PHE A 9 -6.040 0.351 -6.752 1.00 1.00 H new ATOM 0 HD2 PHE A 9 -8.013 2.042 -3.376 1.00 1.00 H new ATOM 0 HE1 PHE A 9 -7.770 1.279 -8.229 1.00 1.00 H new ATOM 0 HE2 PHE A 9 -9.741 2.974 -4.850 1.00 1.00 H new ATOM 0 HZ PHE A 9 -9.621 2.597 -7.281 1.00 1.00 H new ATOM 149 N MET A 10 -2.345 1.120 -5.167 1.00 1.00 N ATOM 150 CA MET A 10 -1.368 0.603 -6.118 1.00 1.00 C ATOM 151 C MET A 10 0.049 0.978 -5.698 1.00 1.00 C ATOM 152 O MET A 10 0.363 2.155 -5.518 1.00 1.00 O ATOM 153 CB MET A 10 -1.657 1.144 -7.520 1.00 1.00 C ATOM 154 CG MET A 10 -0.708 0.614 -8.583 1.00 1.00 C ATOM 155 SD MET A 10 -1.181 1.118 -10.248 1.00 1.00 S ATOM 156 CE MET A 10 -0.790 2.866 -10.196 1.00 1.00 C ATOM 0 H MET A 10 -1.979 1.827 -4.530 1.00 1.00 H new ATOM 0 HA MET A 10 -1.448 -0.484 -6.131 1.00 1.00 H new ATOM 0 HB2 MET A 10 -2.679 0.887 -7.796 1.00 1.00 H new ATOM 0 HB3 MET A 10 -1.596 2.232 -7.500 1.00 1.00 H new ATOM 0 HG2 MET A 10 0.301 0.968 -8.373 1.00 1.00 H new ATOM 0 HG3 MET A 10 -0.681 -0.474 -8.531 1.00 1.00 H new ATOM 0 HE1 MET A 10 -0.858 3.284 -11.200 1.00 1.00 H new ATOM 0 HE2 MET A 10 -1.496 3.377 -9.541 1.00 1.00 H new ATOM 0 HE3 MET A 10 0.222 3.001 -9.815 1.00 1.00 H new ATOM 166 N CYS A 11 0.902 -0.028 -5.545 1.00 1.00 N ATOM 167 CA CYS A 11 2.288 0.200 -5.148 1.00 1.00 C ATOM 168 C CYS A 11 3.153 0.519 -6.364 1.00 1.00 C ATOM 169 O CYS A 11 3.769 -0.369 -6.950 1.00 1.00 O ATOM 170 CB CYS A 11 2.846 -1.023 -4.416 1.00 1.00 C ATOM 171 SG CYS A 11 4.160 -0.626 -3.215 1.00 1.00 S ATOM 0 H CYS A 11 0.660 -1.008 -5.689 1.00 1.00 H new ATOM 0 HA CYS A 11 2.309 1.055 -4.472 1.00 1.00 H new ATOM 0 HB2 CYS A 11 2.031 -1.526 -3.896 1.00 1.00 H new ATOM 0 HB3 CYS A 11 3.238 -1.727 -5.150 1.00 1.00 H new ATOM 0 HG CYS A 11 5.197 -1.377 -3.442 1.00 1.00 H new ATOM 176 N LEU A 12 3.190 1.796 -6.735 1.00 1.00 N ATOM 177 CA LEU A 12 3.981 2.239 -7.883 1.00 1.00 C ATOM 178 C LEU A 12 5.438 1.791 -7.761 1.00 1.00 C ATOM 179 O LEU A 12 6.018 1.284 -8.721 1.00 1.00 O ATOM 180 CB LEU A 12 3.915 3.763 -8.032 1.00 1.00 C ATOM 181 CG LEU A 12 2.575 4.402 -7.656 1.00 1.00 C ATOM 182 CD1 LEU A 12 2.643 5.003 -6.261 1.00 1.00 C ATOM 183 CD2 LEU A 12 2.182 5.461 -8.676 1.00 1.00 C ATOM 0 H LEU A 12 2.683 2.542 -6.259 1.00 1.00 H new ATOM 0 HA LEU A 12 3.553 1.777 -8.773 1.00 1.00 H new ATOM 0 HB2 LEU A 12 4.696 4.206 -7.413 1.00 1.00 H new ATOM 0 HB3 LEU A 12 4.143 4.020 -9.066 1.00 1.00 H new ATOM 0 HG LEU A 12 1.811 3.624 -7.658 1.00 1.00 H new ATOM 0 HD11 LEU A 12 1.682 5.452 -6.011 1.00 1.00 H new ATOM 0 HD12 LEU A 12 2.876 4.221 -5.539 1.00 1.00 H new ATOM 0 HD13 LEU A 12 3.420 5.767 -6.232 1.00 1.00 H new ATOM 0 HD21 LEU A 12 1.227 5.904 -8.392 1.00 1.00 H new ATOM 0 HD22 LEU A 12 2.947 6.237 -8.708 1.00 1.00 H new ATOM 0 HD23 LEU A 12 2.090 5.002 -9.660 1.00 1.00 H new ATOM 195 N PRO A 13 6.053 1.969 -6.576 1.00 1.00 N ATOM 196 CA PRO A 13 7.449 1.575 -6.346 1.00 1.00 C ATOM 197 C PRO A 13 7.692 0.090 -6.613 1.00 1.00 C ATOM 198 O PRO A 13 8.836 -0.347 -6.736 1.00 1.00 O ATOM 199 CB PRO A 13 7.676 1.891 -4.863 1.00 1.00 C ATOM 200 CG PRO A 13 6.634 2.899 -4.521 1.00 1.00 C ATOM 201 CD PRO A 13 5.445 2.565 -5.373 1.00 1.00 C ATOM 0 HA PRO A 13 8.128 2.100 -7.017 1.00 1.00 H new ATOM 0 HB2 PRO A 13 7.576 0.996 -4.249 1.00 1.00 H new ATOM 0 HB3 PRO A 13 8.678 2.285 -4.692 1.00 1.00 H new ATOM 0 HG2 PRO A 13 6.380 2.855 -3.462 1.00 1.00 H new ATOM 0 HG3 PRO A 13 6.987 3.910 -4.722 1.00 1.00 H new ATOM 0 HD2 PRO A 13 4.774 1.867 -4.873 1.00 1.00 H new ATOM 0 HD3 PRO A 13 4.860 3.452 -5.614 1.00 1.00 H new ATOM 209 N CYS A 14 6.612 -0.681 -6.704 1.00 1.00 N ATOM 210 CA CYS A 14 6.706 -2.107 -6.958 1.00 1.00 C ATOM 211 C CYS A 14 6.117 -2.439 -8.320 1.00 1.00 C ATOM 212 O CYS A 14 6.530 -3.397 -8.974 1.00 1.00 O ATOM 213 CB CYS A 14 5.965 -2.879 -5.870 1.00 1.00 C ATOM 214 SG CYS A 14 6.885 -3.040 -4.307 1.00 1.00 S ATOM 0 H CYS A 14 5.658 -0.335 -6.604 1.00 1.00 H new ATOM 0 HA CYS A 14 7.757 -2.396 -6.949 1.00 1.00 H new ATOM 0 HB2 CYS A 14 5.016 -2.381 -5.670 1.00 1.00 H new ATOM 0 HB3 CYS A 14 5.730 -3.875 -6.244 1.00 1.00 H new ATOM 0 HG CYS A 14 6.071 -3.402 -3.360 1.00 1.00 H new ATOM 219 N GLY A 15 5.147 -1.634 -8.745 1.00 1.00 N ATOM 220 CA GLY A 15 4.518 -1.848 -10.023 1.00 1.00 C ATOM 221 C GLY A 15 3.485 -2.956 -9.985 1.00 1.00 C ATOM 222 O GLY A 15 3.276 -3.656 -10.976 1.00 1.00 O ATOM 0 H GLY A 15 4.789 -0.836 -8.220 1.00 1.00 H new ATOM 0 HA2 GLY A 15 4.042 -0.923 -10.349 1.00 1.00 H new ATOM 0 HA3 GLY A 15 5.280 -2.092 -10.763 1.00 1.00 H new ATOM 226 N ILE A 16 2.836 -3.112 -8.836 1.00 1.00 N ATOM 227 CA ILE A 16 1.814 -4.137 -8.664 1.00 1.00 C ATOM 228 C ILE A 16 0.546 -3.544 -8.062 1.00 1.00 C ATOM 229 O ILE A 16 0.497 -3.235 -6.871 1.00 1.00 O ATOM 230 CB ILE A 16 2.310 -5.281 -7.760 1.00 1.00 C ATOM 231 CG1 ILE A 16 3.694 -5.754 -8.209 1.00 1.00 C ATOM 232 CG2 ILE A 16 1.321 -6.436 -7.775 1.00 1.00 C ATOM 233 CD1 ILE A 16 4.311 -6.783 -7.287 1.00 1.00 C ATOM 0 H ILE A 16 3.001 -2.540 -8.008 1.00 1.00 H new ATOM 0 HA ILE A 16 1.595 -4.537 -9.654 1.00 1.00 H new ATOM 0 HB ILE A 16 2.388 -4.907 -6.739 1.00 1.00 H new ATOM 0 HG12 ILE A 16 3.617 -6.176 -9.211 1.00 1.00 H new ATOM 0 HG13 ILE A 16 4.359 -4.893 -8.276 1.00 1.00 H new ATOM 0 HG21 ILE A 16 1.686 -7.236 -7.131 1.00 1.00 H new ATOM 0 HG22 ILE A 16 0.353 -6.091 -7.411 1.00 1.00 H new ATOM 0 HG23 ILE A 16 1.214 -6.810 -8.793 1.00 1.00 H new ATOM 0 HD11 ILE A 16 5.291 -7.072 -7.668 1.00 1.00 H new ATOM 0 HD12 ILE A 16 4.420 -6.358 -6.289 1.00 1.00 H new ATOM 0 HD13 ILE A 16 3.667 -7.661 -7.239 1.00 1.00 H new ATOM 245 N ALA A 17 -0.480 -3.380 -8.893 1.00 1.00 N ATOM 246 CA ALA A 17 -1.745 -2.818 -8.439 1.00 1.00 C ATOM 247 C ALA A 17 -2.642 -3.894 -7.834 1.00 1.00 C ATOM 248 O ALA A 17 -3.070 -4.819 -8.522 1.00 1.00 O ATOM 249 CB ALA A 17 -2.455 -2.122 -9.592 1.00 1.00 C ATOM 0 H ALA A 17 -0.459 -3.628 -9.882 1.00 1.00 H new ATOM 0 HA ALA A 17 -1.530 -2.085 -7.661 1.00 1.00 H new ATOM 0 HB1 ALA A 17 -3.399 -1.706 -9.240 1.00 1.00 H new ATOM 0 HB2 ALA A 17 -1.825 -1.319 -9.976 1.00 1.00 H new ATOM 0 HB3 ALA A 17 -2.650 -2.842 -10.387 1.00 1.00 H new ATOM 255 N PHE A 18 -2.918 -3.762 -6.541 1.00 1.00 N ATOM 256 CA PHE A 18 -3.755 -4.711 -5.833 1.00 1.00 C ATOM 257 C PHE A 18 -5.229 -4.355 -5.992 1.00 1.00 C ATOM 258 O PHE A 18 -6.056 -5.209 -6.312 1.00 1.00 O ATOM 259 CB PHE A 18 -3.373 -4.712 -4.359 1.00 1.00 C ATOM 260 CG PHE A 18 -2.268 -5.671 -4.021 1.00 1.00 C ATOM 261 CD1 PHE A 18 -2.535 -7.014 -3.809 1.00 1.00 C ATOM 262 CD2 PHE A 18 -0.960 -5.228 -3.915 1.00 1.00 C ATOM 263 CE1 PHE A 18 -1.518 -7.897 -3.499 1.00 1.00 C ATOM 264 CE2 PHE A 18 0.062 -6.105 -3.605 1.00 1.00 C ATOM 265 CZ PHE A 18 -0.216 -7.441 -3.398 1.00 1.00 C ATOM 0 H PHE A 18 -2.569 -2.998 -5.962 1.00 1.00 H new ATOM 0 HA PHE A 18 -3.600 -5.705 -6.253 1.00 1.00 H new ATOM 0 HB2 PHE A 18 -3.069 -3.706 -4.071 1.00 1.00 H new ATOM 0 HB3 PHE A 18 -4.252 -4.961 -3.765 1.00 1.00 H new ATOM 0 HD1 PHE A 18 -3.550 -7.375 -3.887 1.00 1.00 H new ATOM 0 HD2 PHE A 18 -0.736 -4.184 -4.077 1.00 1.00 H new ATOM 0 HE1 PHE A 18 -1.739 -8.941 -3.336 1.00 1.00 H new ATOM 0 HE2 PHE A 18 1.077 -5.745 -3.525 1.00 1.00 H new ATOM 0 HZ PHE A 18 0.581 -8.129 -3.158 1.00 1.00 H new ATOM 275 N SER A 19 -5.549 -3.082 -5.769 1.00 1.00 N ATOM 276 CA SER A 19 -6.921 -2.598 -5.888 1.00 1.00 C ATOM 277 C SER A 19 -7.801 -3.148 -4.768 1.00 1.00 C ATOM 278 O SER A 19 -8.900 -3.645 -5.017 1.00 1.00 O ATOM 279 CB SER A 19 -7.506 -2.981 -7.250 1.00 1.00 C ATOM 280 OG SER A 19 -8.418 -1.998 -7.709 1.00 1.00 O ATOM 0 H SER A 19 -4.873 -2.365 -5.504 1.00 1.00 H new ATOM 0 HA SER A 19 -6.900 -1.512 -5.802 1.00 1.00 H new ATOM 0 HB2 SER A 19 -6.700 -3.100 -7.974 1.00 1.00 H new ATOM 0 HB3 SER A 19 -8.012 -3.944 -7.174 1.00 1.00 H new ATOM 0 HG SER A 19 -8.058 -1.106 -7.523 1.00 1.00 H new ATOM 286 N SER A 20 -7.316 -3.053 -3.534 1.00 1.00 N ATOM 287 CA SER A 20 -8.067 -3.539 -2.383 1.00 1.00 C ATOM 288 C SER A 20 -7.486 -2.999 -1.075 1.00 1.00 C ATOM 289 O SER A 20 -6.468 -3.496 -0.595 1.00 1.00 O ATOM 290 CB SER A 20 -8.069 -5.068 -2.358 1.00 1.00 C ATOM 291 OG SER A 20 -8.833 -5.560 -1.272 1.00 1.00 O ATOM 0 H SER A 20 -6.409 -2.645 -3.306 1.00 1.00 H new ATOM 0 HA SER A 20 -9.092 -3.180 -2.477 1.00 1.00 H new ATOM 0 HB2 SER A 20 -8.476 -5.449 -3.295 1.00 1.00 H new ATOM 0 HB3 SER A 20 -7.045 -5.435 -2.282 1.00 1.00 H new ATOM 0 HG SER A 20 -8.819 -6.540 -1.280 1.00 1.00 H new ATOM 297 N PRO A 21 -8.128 -1.975 -0.477 1.00 1.00 N ATOM 298 CA PRO A 21 -7.666 -1.376 0.783 1.00 1.00 C ATOM 299 C PRO A 21 -7.648 -2.388 1.926 1.00 1.00 C ATOM 300 O PRO A 21 -8.524 -2.392 2.792 1.00 1.00 O ATOM 301 CB PRO A 21 -8.691 -0.269 1.063 1.00 1.00 C ATOM 302 CG PRO A 21 -9.349 -0.008 -0.250 1.00 1.00 C ATOM 303 CD PRO A 21 -9.348 -1.321 -0.978 1.00 1.00 C ATOM 0 HA PRO A 21 -6.643 -1.008 0.705 1.00 1.00 H new ATOM 0 HB2 PRO A 21 -9.417 -0.584 1.812 1.00 1.00 H new ATOM 0 HB3 PRO A 21 -8.207 0.629 1.447 1.00 1.00 H new ATOM 0 HG2 PRO A 21 -10.365 0.361 -0.111 1.00 1.00 H new ATOM 0 HG3 PRO A 21 -8.808 0.752 -0.814 1.00 1.00 H new ATOM 0 HD2 PRO A 21 -10.240 -1.906 -0.756 1.00 1.00 H new ATOM 0 HD3 PRO A 21 -9.318 -1.183 -2.059 1.00 1.00 H new ATOM 311 N SER A 22 -6.637 -3.243 1.908 1.00 1.00 N ATOM 312 CA SER A 22 -6.460 -4.281 2.917 1.00 1.00 C ATOM 313 C SER A 22 -5.264 -5.134 2.533 1.00 1.00 C ATOM 314 O SER A 22 -4.341 -5.326 3.323 1.00 1.00 O ATOM 315 CB SER A 22 -7.717 -5.148 3.036 1.00 1.00 C ATOM 316 OG SER A 22 -8.016 -5.429 4.392 1.00 1.00 O ATOM 0 H SER A 22 -5.912 -3.238 1.191 1.00 1.00 H new ATOM 0 HA SER A 22 -6.287 -3.815 3.887 1.00 1.00 H new ATOM 0 HB2 SER A 22 -8.561 -4.636 2.573 1.00 1.00 H new ATOM 0 HB3 SER A 22 -7.572 -6.081 2.491 1.00 1.00 H new ATOM 0 HG SER A 22 -8.823 -5.982 4.441 1.00 1.00 H new ATOM 322 N THR A 23 -5.269 -5.602 1.289 1.00 1.00 N ATOM 323 CA THR A 23 -4.160 -6.388 0.776 1.00 1.00 C ATOM 324 C THR A 23 -2.927 -5.500 0.710 1.00 1.00 C ATOM 325 O THR A 23 -1.796 -5.966 0.852 1.00 1.00 O ATOM 326 CB THR A 23 -4.488 -6.948 -0.608 1.00 1.00 C ATOM 327 OG1 THR A 23 -5.853 -7.318 -0.689 1.00 1.00 O ATOM 328 CG2 THR A 23 -3.662 -8.163 -0.973 1.00 1.00 C ATOM 0 H THR A 23 -6.026 -5.450 0.623 1.00 1.00 H new ATOM 0 HA THR A 23 -3.974 -7.233 1.439 1.00 1.00 H new ATOM 0 HB THR A 23 -4.254 -6.145 -1.307 1.00 1.00 H new ATOM 0 HG1 THR A 23 -6.043 -7.672 -1.583 1.00 1.00 H new ATOM 0 HG21 THR A 23 -3.945 -8.510 -1.967 1.00 1.00 H new ATOM 0 HG22 THR A 23 -2.604 -7.899 -0.968 1.00 1.00 H new ATOM 0 HG23 THR A 23 -3.841 -8.956 -0.247 1.00 1.00 H new ATOM 336 N LEU A 24 -3.167 -4.202 0.522 1.00 1.00 N ATOM 337 CA LEU A 24 -2.100 -3.220 0.468 1.00 1.00 C ATOM 338 C LEU A 24 -1.375 -3.196 1.799 1.00 1.00 C ATOM 339 O LEU A 24 -0.146 -3.207 1.857 1.00 1.00 O ATOM 340 CB LEU A 24 -2.674 -1.834 0.160 1.00 1.00 C ATOM 341 CG LEU A 24 -3.881 -1.808 -0.781 1.00 1.00 C ATOM 342 CD1 LEU A 24 -4.159 -0.388 -1.246 1.00 1.00 C ATOM 343 CD2 LEU A 24 -3.659 -2.725 -1.973 1.00 1.00 C ATOM 0 H LEU A 24 -4.101 -3.810 0.404 1.00 1.00 H new ATOM 0 HA LEU A 24 -1.400 -3.490 -0.323 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -2.960 -1.363 1.100 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -1.884 -1.223 -0.276 1.00 1.00 H new ATOM 0 HG LEU A 24 -4.750 -2.171 -0.232 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -5.020 -0.386 -1.914 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -4.369 0.243 -0.382 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -3.288 -0.001 -1.775 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -4.530 -2.689 -2.627 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -2.778 -2.398 -2.525 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -3.510 -3.747 -1.623 1.00 1.00 H new ATOM 355 N GLU A 25 -2.158 -3.190 2.868 1.00 1.00 N ATOM 356 CA GLU A 25 -1.612 -3.197 4.213 1.00 1.00 C ATOM 357 C GLU A 25 -0.858 -4.495 4.456 1.00 1.00 C ATOM 358 O GLU A 25 0.106 -4.538 5.220 1.00 1.00 O ATOM 359 CB GLU A 25 -2.735 -3.020 5.239 1.00 1.00 C ATOM 360 CG GLU A 25 -2.322 -2.222 6.464 1.00 1.00 C ATOM 361 CD GLU A 25 -2.130 -3.093 7.690 1.00 1.00 C ATOM 362 OE1 GLU A 25 -3.141 -3.445 8.333 1.00 1.00 O ATOM 363 OE2 GLU A 25 -0.968 -3.421 8.008 1.00 1.00 O ATOM 0 H GLU A 25 -3.177 -3.180 2.827 1.00 1.00 H new ATOM 0 HA GLU A 25 -0.916 -2.365 4.323 1.00 1.00 H new ATOM 0 HB2 GLU A 25 -3.578 -2.523 4.760 1.00 1.00 H new ATOM 0 HB3 GLU A 25 -3.083 -4.003 5.557 1.00 1.00 H new ATOM 0 HG2 GLU A 25 -1.394 -1.691 6.251 1.00 1.00 H new ATOM 0 HG3 GLU A 25 -3.080 -1.467 6.674 1.00 1.00 H new ATOM 370 N ALA A 26 -1.296 -5.549 3.776 1.00 1.00 N ATOM 371 CA ALA A 26 -0.665 -6.842 3.884 1.00 1.00 C ATOM 372 C ALA A 26 0.645 -6.843 3.113 1.00 1.00 C ATOM 373 O ALA A 26 1.627 -7.460 3.524 1.00 1.00 O ATOM 374 CB ALA A 26 -1.592 -7.936 3.375 1.00 1.00 C ATOM 0 H ALA A 26 -2.094 -5.523 3.141 1.00 1.00 H new ATOM 0 HA ALA A 26 -0.453 -7.044 4.934 1.00 1.00 H new ATOM 0 HB1 ALA A 26 -1.097 -8.903 3.465 1.00 1.00 H new ATOM 0 HB2 ALA A 26 -2.508 -7.941 3.966 1.00 1.00 H new ATOM 0 HB3 ALA A 26 -1.836 -7.749 2.329 1.00 1.00 H new ATOM 380 N HIS A 27 0.646 -6.123 1.997 1.00 1.00 N ATOM 381 CA HIS A 27 1.828 -6.004 1.157 1.00 1.00 C ATOM 382 C HIS A 27 2.857 -5.131 1.856 1.00 1.00 C ATOM 383 O HIS A 27 4.007 -5.527 2.042 1.00 1.00 O ATOM 384 CB HIS A 27 1.444 -5.403 -0.198 1.00 1.00 C ATOM 385 CG HIS A 27 2.612 -5.048 -1.067 1.00 1.00 C ATOM 386 ND1 HIS A 27 3.251 -5.940 -1.898 1.00 1.00 N ATOM 387 CD2 HIS A 27 3.250 -3.861 -1.226 1.00 1.00 C ATOM 388 CE1 HIS A 27 4.238 -5.283 -2.522 1.00 1.00 C ATOM 389 NE2 HIS A 27 4.278 -4.017 -2.149 1.00 1.00 N ATOM 0 H HIS A 27 -0.166 -5.610 1.653 1.00 1.00 H new ATOM 0 HA HIS A 27 2.258 -6.991 0.987 1.00 1.00 H new ATOM 0 HB2 HIS A 27 0.812 -6.113 -0.731 1.00 1.00 H new ATOM 0 HB3 HIS A 27 0.846 -4.507 -0.029 1.00 1.00 H new ATOM 0 HD1 HIS A 27 3.015 -6.925 -2.017 1.00 1.00 H new ATOM 0 HD2 HIS A 27 2.999 -2.942 -0.717 1.00 1.00 H new ATOM 0 HE1 HIS A 27 4.913 -5.730 -3.237 1.00 1.00 H new ATOM 397 N GLN A 28 2.418 -3.948 2.258 1.00 1.00 N ATOM 398 CA GLN A 28 3.278 -3.012 2.964 1.00 1.00 C ATOM 399 C GLN A 28 3.711 -3.594 4.310 1.00 1.00 C ATOM 400 O GLN A 28 4.667 -3.122 4.924 1.00 1.00 O ATOM 401 CB GLN A 28 2.540 -1.688 3.177 1.00 1.00 C ATOM 402 CG GLN A 28 3.188 -0.511 2.470 1.00 1.00 C ATOM 403 CD GLN A 28 4.294 0.125 3.287 1.00 1.00 C ATOM 404 OE1 GLN A 28 4.067 0.596 4.402 1.00 1.00 O ATOM 405 NE2 GLN A 28 5.503 0.140 2.736 1.00 1.00 N ATOM 0 H GLN A 28 1.467 -3.613 2.106 1.00 1.00 H new ATOM 0 HA GLN A 28 4.169 -2.832 2.362 1.00 1.00 H new ATOM 0 HB2 GLN A 28 1.514 -1.793 2.825 1.00 1.00 H new ATOM 0 HB3 GLN A 28 2.490 -1.477 4.245 1.00 1.00 H new ATOM 0 HG2 GLN A 28 3.593 -0.845 1.515 1.00 1.00 H new ATOM 0 HG3 GLN A 28 2.428 0.238 2.249 1.00 1.00 H new ATOM 0 HE21 GLN A 28 5.646 -0.262 1.809 1.00 1.00 H new ATOM 0 HE22 GLN A 28 6.288 0.553 3.240 1.00 1.00 H new ATOM 414 N ALA A 29 2.992 -4.621 4.765 1.00 1.00 N ATOM 415 CA ALA A 29 3.290 -5.263 6.037 1.00 1.00 C ATOM 416 C ALA A 29 4.581 -6.073 5.979 1.00 1.00 C ATOM 417 O ALA A 29 5.511 -5.821 6.745 1.00 1.00 O ATOM 418 CB ALA A 29 2.130 -6.151 6.460 1.00 1.00 C ATOM 0 H ALA A 29 2.198 -5.024 4.267 1.00 1.00 H new ATOM 0 HA ALA A 29 3.431 -4.476 6.777 1.00 1.00 H new ATOM 0 HB1 ALA A 29 2.364 -6.626 7.413 1.00 1.00 H new ATOM 0 HB2 ALA A 29 1.229 -5.546 6.568 1.00 1.00 H new ATOM 0 HB3 ALA A 29 1.964 -6.918 5.703 1.00 1.00 H new ATOM 424 N TYR A 30 4.634 -7.060 5.086 1.00 1.00 N ATOM 425 CA TYR A 30 5.817 -7.905 4.971 1.00 1.00 C ATOM 426 C TYR A 30 6.124 -8.283 3.522 1.00 1.00 C ATOM 427 O TYR A 30 6.941 -9.170 3.274 1.00 1.00 O ATOM 428 CB TYR A 30 5.624 -9.174 5.797 1.00 1.00 C ATOM 429 CG TYR A 30 5.976 -9.007 7.258 1.00 1.00 C ATOM 430 CD1 TYR A 30 5.149 -8.293 8.115 1.00 1.00 C ATOM 431 CD2 TYR A 30 7.137 -9.565 7.781 1.00 1.00 C ATOM 432 CE1 TYR A 30 5.468 -8.138 9.450 1.00 1.00 C ATOM 433 CE2 TYR A 30 7.462 -9.415 9.115 1.00 1.00 C ATOM 434 CZ TYR A 30 6.625 -8.701 9.945 1.00 1.00 C ATOM 435 OH TYR A 30 6.944 -8.549 11.275 1.00 1.00 O ATOM 0 H TYR A 30 3.880 -7.291 4.439 1.00 1.00 H new ATOM 0 HA TYR A 30 6.664 -7.331 5.348 1.00 1.00 H new ATOM 0 HB2 TYR A 30 4.585 -9.495 5.717 1.00 1.00 H new ATOM 0 HB3 TYR A 30 6.237 -9.970 5.373 1.00 1.00 H new ATOM 0 HD1 TYR A 30 4.241 -7.851 7.731 1.00 1.00 H new ATOM 0 HD2 TYR A 30 7.796 -10.125 7.134 1.00 1.00 H new ATOM 0 HE1 TYR A 30 4.814 -7.579 10.103 1.00 1.00 H new ATOM 0 HE2 TYR A 30 8.368 -9.855 9.506 1.00 1.00 H new ATOM 0 HH TYR A 30 7.790 -9.007 11.463 1.00 1.00 H new ATOM 445 N TYR A 31 5.478 -7.623 2.568 1.00 1.00 N ATOM 446 CA TYR A 31 5.710 -7.921 1.160 1.00 1.00 C ATOM 447 C TYR A 31 6.561 -6.840 0.500 1.00 1.00 C ATOM 448 O TYR A 31 7.435 -7.138 -0.314 1.00 1.00 O ATOM 449 CB TYR A 31 4.381 -8.072 0.422 1.00 1.00 C ATOM 450 CG TYR A 31 4.363 -9.222 -0.559 1.00 1.00 C ATOM 451 CD1 TYR A 31 4.119 -10.520 -0.129 1.00 1.00 C ATOM 452 CD2 TYR A 31 4.589 -9.011 -1.913 1.00 1.00 C ATOM 453 CE1 TYR A 31 4.102 -11.575 -1.019 1.00 1.00 C ATOM 454 CE2 TYR A 31 4.572 -10.062 -2.810 1.00 1.00 C ATOM 455 CZ TYR A 31 4.329 -11.342 -2.359 1.00 1.00 C ATOM 456 OH TYR A 31 4.312 -12.390 -3.249 1.00 1.00 O ATOM 0 H TYR A 31 4.796 -6.885 2.741 1.00 1.00 H new ATOM 0 HA TYR A 31 6.255 -8.863 1.102 1.00 1.00 H new ATOM 0 HB2 TYR A 31 3.584 -8.215 1.151 1.00 1.00 H new ATOM 0 HB3 TYR A 31 4.163 -7.147 -0.111 1.00 1.00 H new ATOM 0 HD1 TYR A 31 3.940 -10.707 0.919 1.00 1.00 H new ATOM 0 HD2 TYR A 31 4.781 -8.010 -2.270 1.00 1.00 H new ATOM 0 HE1 TYR A 31 3.912 -12.578 -0.667 1.00 1.00 H new ATOM 0 HE2 TYR A 31 4.748 -9.881 -3.860 1.00 1.00 H new ATOM 0 HH TYR A 31 4.489 -12.055 -4.153 1.00 1.00 H new ATOM 466 N CYS A 32 6.305 -5.587 0.856 1.00 1.00 N ATOM 467 CA CYS A 32 7.055 -4.469 0.296 1.00 1.00 C ATOM 468 C CYS A 32 8.450 -4.391 0.909 1.00 1.00 C ATOM 469 O CYS A 32 8.618 -3.928 2.037 1.00 1.00 O ATOM 470 CB CYS A 32 6.309 -3.155 0.527 1.00 1.00 C ATOM 471 SG CYS A 32 6.632 -1.887 -0.743 1.00 1.00 S ATOM 0 H CYS A 32 5.586 -5.320 1.528 1.00 1.00 H new ATOM 0 HA CYS A 32 7.156 -4.634 -0.777 1.00 1.00 H new ATOM 0 HB2 CYS A 32 5.238 -3.358 0.560 1.00 1.00 H new ATOM 0 HB3 CYS A 32 6.588 -2.757 1.503 1.00 1.00 H new ATOM 0 HG CYS A 32 5.553 -1.685 -1.439 1.00 1.00 H new ATOM 476 N SER A 33 9.449 -4.850 0.156 1.00 1.00 N ATOM 477 CA SER A 33 10.835 -4.838 0.618 1.00 1.00 C ATOM 478 C SER A 33 10.947 -5.346 2.055 1.00 1.00 C ATOM 479 O SER A 33 9.995 -5.903 2.603 1.00 1.00 O ATOM 480 CB SER A 33 11.413 -3.424 0.517 1.00 1.00 C ATOM 481 OG SER A 33 12.450 -3.366 -0.448 1.00 1.00 O ATOM 0 H SER A 33 9.323 -5.236 -0.780 1.00 1.00 H new ATOM 0 HA SER A 33 11.407 -5.508 -0.024 1.00 1.00 H new ATOM 0 HB2 SER A 33 10.623 -2.723 0.249 1.00 1.00 H new ATOM 0 HB3 SER A 33 11.798 -3.115 1.489 1.00 1.00 H new ATOM 0 HG SER A 33 12.802 -2.453 -0.495 1.00 1.00 H new ATOM 487 N HIS A 34 12.115 -5.151 2.657 1.00 1.00 N ATOM 488 CA HIS A 34 12.351 -5.590 4.027 1.00 1.00 C ATOM 489 C HIS A 34 12.225 -4.422 5.000 1.00 1.00 C ATOM 490 O HIS A 34 13.213 -3.762 5.326 1.00 1.00 O ATOM 491 CB HIS A 34 13.738 -6.225 4.153 1.00 1.00 C ATOM 492 CG HIS A 34 14.025 -7.248 3.097 1.00 1.00 C ATOM 493 ND1 HIS A 34 14.967 -7.064 2.108 1.00 1.00 N ATOM 494 CD2 HIS A 34 13.489 -8.473 2.881 1.00 1.00 C ATOM 495 CE1 HIS A 34 14.999 -8.131 1.328 1.00 1.00 C ATOM 496 NE2 HIS A 34 14.112 -9.000 1.777 1.00 1.00 N ATOM 0 H HIS A 34 12.913 -4.692 2.218 1.00 1.00 H new ATOM 0 HA HIS A 34 11.595 -6.335 4.278 1.00 1.00 H new ATOM 0 HB2 HIS A 34 14.494 -5.441 4.103 1.00 1.00 H new ATOM 0 HB3 HIS A 34 13.827 -6.692 5.134 1.00 1.00 H new ATOM 0 HD2 HIS A 34 12.716 -8.947 3.468 1.00 1.00 H new ATOM 0 HE1 HIS A 34 15.641 -8.268 0.470 1.00 1.00 H new ATOM 0 HE2 HIS A 34 13.921 -9.915 1.369 1.00 1.00 H new ATOM 505 N ARG A 35 11.004 -4.171 5.460 1.00 1.00 N ATOM 506 CA ARG A 35 10.748 -3.081 6.394 1.00 1.00 C ATOM 507 C ARG A 35 10.724 -3.593 7.831 1.00 1.00 C ATOM 508 O ARG A 35 10.102 -4.613 8.127 1.00 1.00 O ATOM 509 CB ARG A 35 9.420 -2.399 6.062 1.00 1.00 C ATOM 510 CG ARG A 35 9.417 -0.905 6.345 1.00 1.00 C ATOM 511 CD ARG A 35 8.014 -0.326 6.261 1.00 1.00 C ATOM 512 NE ARG A 35 7.292 -0.454 7.524 1.00 1.00 N ATOM 513 CZ ARG A 35 6.212 0.258 7.837 1.00 1.00 C ATOM 514 NH1 ARG A 35 5.724 1.146 6.980 1.00 1.00 N ATOM 515 NH2 ARG A 35 5.616 0.080 9.007 1.00 1.00 N ATOM 0 H ARG A 35 10.176 -4.708 5.201 1.00 1.00 H new ATOM 0 HA ARG A 35 11.555 -2.355 6.298 1.00 1.00 H new ATOM 0 HB2 ARG A 35 9.191 -2.562 5.009 1.00 1.00 H new ATOM 0 HB3 ARG A 35 8.624 -2.871 6.638 1.00 1.00 H new ATOM 0 HG2 ARG A 35 9.829 -0.721 7.337 1.00 1.00 H new ATOM 0 HG3 ARG A 35 10.065 -0.397 5.631 1.00 1.00 H new ATOM 0 HD2 ARG A 35 8.072 0.726 5.982 1.00 1.00 H new ATOM 0 HD3 ARG A 35 7.459 -0.835 5.473 1.00 1.00 H new ATOM 0 HE ARG A 35 7.636 -1.129 8.207 1.00 1.00 H new ATOM 0 HH11 ARG A 35 6.177 1.285 6.077 1.00 1.00 H new ATOM 0 HH12 ARG A 35 4.896 1.689 7.225 1.00 1.00 H new ATOM 0 HH21 ARG A 35 5.985 -0.603 9.669 1.00 1.00 H new ATOM 0 HH22 ARG A 35 4.788 0.626 9.246 1.00 1.00 H new ATOM 529 N ILE A 36 11.406 -2.878 8.719 1.00 1.00 N ATOM 530 CA ILE A 36 11.464 -3.260 10.125 1.00 1.00 C ATOM 531 C ILE A 36 10.992 -2.120 11.024 1.00 1.00 C ATOM 532 O ILE A 36 10.339 -2.407 12.048 1.00 1.00 O ATOM 533 CB ILE A 36 12.891 -3.675 10.536 1.00 1.00 C ATOM 534 CG1 ILE A 36 12.905 -4.189 11.978 1.00 1.00 C ATOM 535 CG2 ILE A 36 13.854 -2.507 10.374 1.00 1.00 C ATOM 536 CD1 ILE A 36 12.946 -5.698 12.080 1.00 1.00 C ATOM 537 OXT ILE A 36 11.281 -0.950 10.694 1.00 1.00 O ATOM 0 H ILE A 36 11.926 -2.031 8.490 1.00 1.00 H new ATOM 0 HA ILE A 36 10.798 -4.114 10.251 1.00 1.00 H new ATOM 0 HB ILE A 36 13.218 -4.482 9.881 1.00 1.00 H new ATOM 0 HG12 ILE A 36 13.770 -3.774 12.495 1.00 1.00 H new ATOM 0 HG13 ILE A 36 12.018 -3.822 12.495 1.00 1.00 H new ATOM 0 HG21 ILE A 36 14.856 -2.818 10.669 1.00 1.00 H new ATOM 0 HG22 ILE A 36 13.865 -2.186 9.332 1.00 1.00 H new ATOM 0 HG23 ILE A 36 13.531 -1.679 11.005 1.00 1.00 H new ATOM 0 HD11 ILE A 36 12.954 -5.992 13.130 1.00 1.00 H new ATOM 0 HD12 ILE A 36 12.067 -6.120 11.592 1.00 1.00 H new ATOM 0 HD13 ILE A 36 13.846 -6.071 11.592 1.00 1.00 H new