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 11 CYS SG : rot -130:sc= 0.00254 USER MOD Set 1.2: A 14 CYS SG : rot 172:sc= 0.985 USER MOD Set 1.3: A 27 HIS : no HE2:sc= -0.563 K(o=0.84,f=-1.3!) USER MOD Set 1.4: A 32 CYS SG : rot 31:sc= 0.412 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 48:sc= 0.303 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -120:sc= -2.13 USER MOD Single : A 28 GLN :FLIP amide:sc= 0.0162 F(o=-0.66,f=0.016) 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=-0.23) USER MOD ----------------------------------------------------------------- ATOM 10 N SER A 2 -7.233 14.009 -0.375 1.00 1.00 N ATOM 11 CA SER A 2 -6.051 14.863 -0.309 1.00 1.00 C ATOM 12 C SER A 2 -4.960 14.220 0.543 1.00 1.00 C ATOM 13 O SER A 2 -4.007 13.644 0.017 1.00 1.00 O ATOM 14 CB SER A 2 -6.418 16.237 0.258 1.00 1.00 C ATOM 15 OG SER A 2 -6.720 17.153 -0.781 1.00 1.00 O ATOM 0 HA SER A 2 -5.667 14.988 -1.322 1.00 1.00 H new ATOM 0 HB2 SER A 2 -7.276 16.142 0.924 1.00 1.00 H new ATOM 0 HB3 SER A 2 -5.591 16.620 0.856 1.00 1.00 H new ATOM 0 HG SER A 2 -6.953 18.022 -0.393 1.00 1.00 H new ATOM 21 N LEU A 3 -5.106 14.321 1.860 1.00 1.00 N ATOM 22 CA LEU A 3 -4.133 13.748 2.783 1.00 1.00 C ATOM 23 C LEU A 3 -4.825 13.173 4.014 1.00 1.00 C ATOM 24 O LEU A 3 -6.052 13.184 4.110 1.00 1.00 O ATOM 25 CB LEU A 3 -3.114 14.808 3.208 1.00 1.00 C ATOM 26 CG LEU A 3 -3.710 16.046 3.881 1.00 1.00 C ATOM 27 CD1 LEU A 3 -2.768 16.580 4.949 1.00 1.00 C ATOM 28 CD2 LEU A 3 -4.014 17.121 2.847 1.00 1.00 C ATOM 0 H LEU A 3 -5.888 14.794 2.312 1.00 1.00 H new ATOM 0 HA LEU A 3 -3.614 12.940 2.267 1.00 1.00 H new ATOM 0 HB2 LEU A 3 -2.400 14.350 3.892 1.00 1.00 H new ATOM 0 HB3 LEU A 3 -2.554 15.125 2.328 1.00 1.00 H new ATOM 0 HG LEU A 3 -4.645 15.759 4.363 1.00 1.00 H new ATOM 0 HD11 LEU A 3 -3.209 17.460 5.416 1.00 1.00 H new ATOM 0 HD12 LEU A 3 -2.603 15.812 5.705 1.00 1.00 H new ATOM 0 HD13 LEU A 3 -1.816 16.850 4.492 1.00 1.00 H new ATOM 0 HD21 LEU A 3 -4.437 17.994 3.344 1.00 1.00 H new ATOM 0 HD22 LEU A 3 -3.094 17.405 2.336 1.00 1.00 H new ATOM 0 HD23 LEU A 3 -4.729 16.735 2.120 1.00 1.00 H new ATOM 40 N LEU A 4 -4.030 12.671 4.955 1.00 1.00 N ATOM 41 CA LEU A 4 -4.562 12.090 6.185 1.00 1.00 C ATOM 42 C LEU A 4 -5.278 10.771 5.905 1.00 1.00 C ATOM 43 O LEU A 4 -4.845 9.712 6.358 1.00 1.00 O ATOM 44 CB LEU A 4 -5.517 13.071 6.872 1.00 1.00 C ATOM 45 CG LEU A 4 -5.214 13.345 8.346 1.00 1.00 C ATOM 46 CD1 LEU A 4 -5.165 12.043 9.131 1.00 1.00 C ATOM 47 CD2 LEU A 4 -3.902 14.104 8.487 1.00 1.00 C ATOM 0 H LEU A 4 -3.012 12.655 4.889 1.00 1.00 H new ATOM 0 HA LEU A 4 -3.722 11.889 6.850 1.00 1.00 H new ATOM 0 HB2 LEU A 4 -5.494 14.017 6.330 1.00 1.00 H new ATOM 0 HB3 LEU A 4 -6.532 12.682 6.792 1.00 1.00 H new ATOM 0 HG LEU A 4 -6.014 13.962 8.754 1.00 1.00 H new ATOM 0 HD11 LEU A 4 -4.948 12.257 10.178 1.00 1.00 H new ATOM 0 HD12 LEU A 4 -6.127 11.536 9.056 1.00 1.00 H new ATOM 0 HD13 LEU A 4 -4.384 11.401 8.723 1.00 1.00 H new ATOM 0 HD21 LEU A 4 -3.701 14.291 9.542 1.00 1.00 H new ATOM 0 HD22 LEU A 4 -3.091 13.511 8.063 1.00 1.00 H new ATOM 0 HD23 LEU A 4 -3.972 15.054 7.957 1.00 1.00 H new ATOM 59 N LYS A 5 -6.374 10.843 5.156 1.00 1.00 N ATOM 60 CA LYS A 5 -7.148 9.656 4.818 1.00 1.00 C ATOM 61 C LYS A 5 -6.902 9.239 3.368 1.00 1.00 C ATOM 62 O LYS A 5 -7.439 9.848 2.442 1.00 1.00 O ATOM 63 CB LYS A 5 -8.641 9.917 5.040 1.00 1.00 C ATOM 64 CG LYS A 5 -9.207 9.205 6.258 1.00 1.00 C ATOM 65 CD LYS A 5 -10.598 8.654 5.986 1.00 1.00 C ATOM 66 CE LYS A 5 -11.163 7.942 7.205 1.00 1.00 C ATOM 67 NZ LYS A 5 -12.203 6.944 6.831 1.00 1.00 N ATOM 0 H LYS A 5 -6.745 11.712 4.772 1.00 1.00 H new ATOM 0 HA LYS A 5 -6.826 8.844 5.470 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -8.802 10.990 5.149 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -9.193 9.600 4.155 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -8.542 8.391 6.546 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -9.247 9.897 7.099 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -11.263 9.468 5.698 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -10.558 7.962 5.145 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -10.356 7.442 7.740 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -11.592 8.675 7.888 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 -12.564 6.480 7.689 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -12.985 7.424 6.342 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -11.787 6.229 6.200 1.00 1.00 H new ATOM 81 N PRO A 6 -6.087 8.191 3.147 1.00 1.00 N ATOM 82 CA PRO A 6 -5.780 7.702 1.798 1.00 1.00 C ATOM 83 C PRO A 6 -7.038 7.395 0.994 1.00 1.00 C ATOM 84 O PRO A 6 -8.156 7.549 1.487 1.00 1.00 O ATOM 85 CB PRO A 6 -4.983 6.421 2.052 1.00 1.00 C ATOM 86 CG PRO A 6 -4.399 6.598 3.409 1.00 1.00 C ATOM 87 CD PRO A 6 -5.402 7.402 4.187 1.00 1.00 C ATOM 0 HA PRO A 6 -5.239 8.444 1.211 1.00 1.00 H new ATOM 0 HB2 PRO A 6 -5.625 5.541 2.010 1.00 1.00 H new ATOM 0 HB3 PRO A 6 -4.205 6.284 1.301 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -4.217 5.634 3.885 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -3.440 7.114 3.357 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -6.098 6.761 4.729 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -4.919 8.043 4.924 1.00 1.00 H new ATOM 95 N ALA A 7 -6.849 6.958 -0.247 1.00 1.00 N ATOM 96 CA ALA A 7 -7.969 6.628 -1.120 1.00 1.00 C ATOM 97 C ALA A 7 -7.481 6.039 -2.438 1.00 1.00 C ATOM 98 O ALA A 7 -8.042 6.316 -3.499 1.00 1.00 O ATOM 99 CB ALA A 7 -8.822 7.862 -1.373 1.00 1.00 C ATOM 0 H ALA A 7 -5.931 6.824 -0.670 1.00 1.00 H new ATOM 0 HA ALA A 7 -8.579 5.876 -0.620 1.00 1.00 H new ATOM 0 HB1 ALA A 7 -9.655 7.601 -2.026 1.00 1.00 H new ATOM 0 HB2 ALA A 7 -9.208 8.238 -0.426 1.00 1.00 H new ATOM 0 HB3 ALA A 7 -8.215 8.632 -1.849 1.00 1.00 H new ATOM 105 N ARG A 8 -6.433 5.225 -2.366 1.00 1.00 N ATOM 106 CA ARG A 8 -5.871 4.595 -3.555 1.00 1.00 C ATOM 107 C ARG A 8 -5.334 3.204 -3.231 1.00 1.00 C ATOM 108 O ARG A 8 -5.219 2.828 -2.065 1.00 1.00 O ATOM 109 CB ARG A 8 -4.755 5.465 -4.139 1.00 1.00 C ATOM 110 CG ARG A 8 -5.229 6.407 -5.233 1.00 1.00 C ATOM 111 CD ARG A 8 -4.141 7.392 -5.632 1.00 1.00 C ATOM 112 NE ARG A 8 -3.005 6.726 -6.266 1.00 1.00 N ATOM 113 CZ ARG A 8 -2.025 7.370 -6.895 1.00 1.00 C ATOM 114 NH1 ARG A 8 -2.038 8.695 -6.977 1.00 1.00 N ATOM 115 NH2 ARG A 8 -1.031 6.687 -7.445 1.00 1.00 N ATOM 0 H ARG A 8 -5.956 4.986 -1.497 1.00 1.00 H new ATOM 0 HA ARG A 8 -6.666 4.494 -4.294 1.00 1.00 H new ATOM 0 HB2 ARG A 8 -4.304 6.050 -3.337 1.00 1.00 H new ATOM 0 HB3 ARG A 8 -3.974 4.819 -4.540 1.00 1.00 H new ATOM 0 HG2 ARG A 8 -5.535 5.829 -6.105 1.00 1.00 H new ATOM 0 HG3 ARG A 8 -6.107 6.953 -4.889 1.00 1.00 H new ATOM 0 HD2 ARG A 8 -4.555 8.132 -6.316 1.00 1.00 H new ATOM 0 HD3 ARG A 8 -3.798 7.931 -4.749 1.00 1.00 H new ATOM 0 HE ARG A 8 -2.961 5.708 -6.224 1.00 1.00 H new ATOM 0 HH11 ARG A 8 -2.802 9.225 -6.557 1.00 1.00 H new ATOM 0 HH12 ARG A 8 -1.284 9.183 -7.460 1.00 1.00 H new ATOM 0 HH21 ARG A 8 -1.018 5.669 -7.386 1.00 1.00 H new ATOM 0 HH22 ARG A 8 -0.279 7.180 -7.927 1.00 1.00 H new ATOM 129 N PHE A 9 -5.008 2.444 -4.272 1.00 1.00 N ATOM 130 CA PHE A 9 -4.485 1.093 -4.098 1.00 1.00 C ATOM 131 C PHE A 9 -3.549 0.719 -5.244 1.00 1.00 C ATOM 132 O PHE A 9 -3.948 0.029 -6.181 1.00 1.00 O ATOM 133 CB PHE A 9 -5.632 0.082 -4.010 1.00 1.00 C ATOM 134 CG PHE A 9 -6.787 0.394 -4.920 1.00 1.00 C ATOM 135 CD1 PHE A 9 -6.825 -0.105 -6.212 1.00 1.00 C ATOM 136 CD2 PHE A 9 -7.834 1.188 -4.482 1.00 1.00 C ATOM 137 CE1 PHE A 9 -7.887 0.182 -7.049 1.00 1.00 C ATOM 138 CE2 PHE A 9 -8.899 1.479 -5.315 1.00 1.00 C ATOM 139 CZ PHE A 9 -8.924 0.974 -6.600 1.00 1.00 C ATOM 0 H PHE A 9 -5.097 2.740 -5.244 1.00 1.00 H new ATOM 0 HA PHE A 9 -3.919 1.069 -3.167 1.00 1.00 H new ATOM 0 HB2 PHE A 9 -5.249 -0.910 -4.251 1.00 1.00 H new ATOM 0 HB3 PHE A 9 -5.992 0.043 -2.982 1.00 1.00 H new ATOM 0 HD1 PHE A 9 -6.016 -0.725 -6.569 1.00 1.00 H new ATOM 0 HD2 PHE A 9 -7.819 1.585 -3.478 1.00 1.00 H new ATOM 0 HE1 PHE A 9 -7.905 -0.213 -8.054 1.00 1.00 H new ATOM 0 HE2 PHE A 9 -9.709 2.100 -4.961 1.00 1.00 H new ATOM 0 HZ PHE A 9 -9.754 1.199 -7.253 1.00 1.00 H new ATOM 149 N MET A 10 -2.306 1.182 -5.162 1.00 1.00 N ATOM 150 CA MET A 10 -1.316 0.895 -6.195 1.00 1.00 C ATOM 151 C MET A 10 0.093 1.212 -5.704 1.00 1.00 C ATOM 152 O MET A 10 0.387 2.343 -5.318 1.00 1.00 O ATOM 153 CB MET A 10 -1.622 1.704 -7.458 1.00 1.00 C ATOM 154 CG MET A 10 -2.298 0.892 -8.550 1.00 1.00 C ATOM 155 SD MET A 10 -3.466 1.869 -9.518 1.00 1.00 S ATOM 156 CE MET A 10 -2.668 1.860 -11.121 1.00 1.00 C ATOM 0 H MET A 10 -1.960 1.756 -4.393 1.00 1.00 H new ATOM 0 HA MET A 10 -1.368 -0.168 -6.428 1.00 1.00 H new ATOM 0 HB2 MET A 10 -2.262 2.546 -7.194 1.00 1.00 H new ATOM 0 HB3 MET A 10 -0.693 2.119 -7.848 1.00 1.00 H new ATOM 0 HG2 MET A 10 -1.538 0.479 -9.213 1.00 1.00 H new ATOM 0 HG3 MET A 10 -2.821 0.048 -8.100 1.00 1.00 H new ATOM 0 HE1 MET A 10 -3.271 2.426 -11.831 1.00 1.00 H new ATOM 0 HE2 MET A 10 -1.681 2.316 -11.039 1.00 1.00 H new ATOM 0 HE3 MET A 10 -2.565 0.833 -11.470 1.00 1.00 H new ATOM 166 N CYS A 11 0.966 0.209 -5.729 1.00 1.00 N ATOM 167 CA CYS A 11 2.347 0.390 -5.294 1.00 1.00 C ATOM 168 C CYS A 11 3.232 0.779 -6.475 1.00 1.00 C ATOM 169 O CYS A 11 3.798 -0.078 -7.153 1.00 1.00 O ATOM 170 CB CYS A 11 2.879 -0.884 -4.631 1.00 1.00 C ATOM 171 SG CYS A 11 4.223 -0.585 -3.435 1.00 1.00 S ATOM 0 H CYS A 11 0.742 -0.735 -6.045 1.00 1.00 H new ATOM 0 HA CYS A 11 2.369 1.195 -4.560 1.00 1.00 H new ATOM 0 HB2 CYS A 11 2.057 -1.388 -4.122 1.00 1.00 H new ATOM 0 HB3 CYS A 11 3.238 -1.562 -5.405 1.00 1.00 H new ATOM 0 HG CYS A 11 5.220 -1.377 -3.696 1.00 1.00 H new ATOM 176 N LEU A 12 3.337 2.082 -6.715 1.00 1.00 N ATOM 177 CA LEU A 12 4.144 2.608 -7.817 1.00 1.00 C ATOM 178 C LEU A 12 5.567 2.044 -7.812 1.00 1.00 C ATOM 179 O LEU A 12 6.061 1.599 -8.848 1.00 1.00 O ATOM 180 CB LEU A 12 4.195 4.138 -7.765 1.00 1.00 C ATOM 181 CG LEU A 12 2.912 4.822 -7.278 1.00 1.00 C ATOM 182 CD1 LEU A 12 3.038 5.214 -5.814 1.00 1.00 C ATOM 183 CD2 LEU A 12 2.599 6.041 -8.134 1.00 1.00 C ATOM 0 H LEU A 12 2.871 2.799 -6.159 1.00 1.00 H new ATOM 0 HA LEU A 12 3.662 2.291 -8.742 1.00 1.00 H new ATOM 0 HB2 LEU A 12 5.016 4.435 -7.112 1.00 1.00 H new ATOM 0 HB3 LEU A 12 4.430 4.511 -8.762 1.00 1.00 H new ATOM 0 HG LEU A 12 2.088 4.115 -7.373 1.00 1.00 H new ATOM 0 HD11 LEU A 12 2.118 5.698 -5.486 1.00 1.00 H new ATOM 0 HD12 LEU A 12 3.213 4.322 -5.212 1.00 1.00 H new ATOM 0 HD13 LEU A 12 3.874 5.903 -5.693 1.00 1.00 H new ATOM 0 HD21 LEU A 12 1.685 6.514 -7.774 1.00 1.00 H new ATOM 0 HD22 LEU A 12 3.424 6.751 -8.072 1.00 1.00 H new ATOM 0 HD23 LEU A 12 2.464 5.733 -9.171 1.00 1.00 H new ATOM 195 N PRO A 13 6.256 2.062 -6.655 1.00 1.00 N ATOM 196 CA PRO A 13 7.633 1.557 -6.554 1.00 1.00 C ATOM 197 C PRO A 13 7.744 0.056 -6.826 1.00 1.00 C ATOM 198 O PRO A 13 8.848 -0.482 -6.917 1.00 1.00 O ATOM 199 CB PRO A 13 8.035 1.872 -5.110 1.00 1.00 C ATOM 200 CG PRO A 13 6.751 2.033 -4.373 1.00 1.00 C ATOM 201 CD PRO A 13 5.766 2.584 -5.365 1.00 1.00 C ATOM 0 HA PRO A 13 8.278 2.020 -7.301 1.00 1.00 H new ATOM 0 HB2 PRO A 13 8.635 1.068 -4.684 1.00 1.00 H new ATOM 0 HB3 PRO A 13 8.636 2.780 -5.058 1.00 1.00 H new ATOM 0 HG2 PRO A 13 6.409 1.078 -3.974 1.00 1.00 H new ATOM 0 HG3 PRO A 13 6.870 2.709 -3.526 1.00 1.00 H new ATOM 0 HD2 PRO A 13 4.751 2.247 -5.154 1.00 1.00 H new ATOM 0 HD3 PRO A 13 5.749 3.674 -5.352 1.00 1.00 H new ATOM 209 N CYS A 14 6.605 -0.618 -6.957 1.00 1.00 N ATOM 210 CA CYS A 14 6.589 -2.047 -7.219 1.00 1.00 C ATOM 211 C CYS A 14 5.936 -2.340 -8.562 1.00 1.00 C ATOM 212 O CYS A 14 6.278 -3.312 -9.234 1.00 1.00 O ATOM 213 CB CYS A 14 5.835 -2.772 -6.109 1.00 1.00 C ATOM 214 SG CYS A 14 6.823 -3.082 -4.612 1.00 1.00 S ATOM 0 H CYS A 14 5.681 -0.193 -6.885 1.00 1.00 H new ATOM 0 HA CYS A 14 7.619 -2.403 -7.248 1.00 1.00 H new ATOM 0 HB2 CYS A 14 4.959 -2.184 -5.837 1.00 1.00 H new ATOM 0 HB3 CYS A 14 5.472 -3.725 -6.494 1.00 1.00 H new ATOM 0 HG CYS A 14 6.052 -3.538 -3.670 1.00 1.00 H new ATOM 219 N GLY A 15 4.991 -1.488 -8.948 1.00 1.00 N ATOM 220 CA GLY A 15 4.304 -1.666 -10.204 1.00 1.00 C ATOM 221 C GLY A 15 3.244 -2.747 -10.138 1.00 1.00 C ATOM 222 O GLY A 15 3.000 -3.449 -11.119 1.00 1.00 O ATOM 0 H GLY A 15 4.692 -0.676 -8.408 1.00 1.00 H new ATOM 0 HA2 GLY A 15 3.840 -0.724 -10.497 1.00 1.00 H new ATOM 0 HA3 GLY A 15 5.029 -1.919 -10.978 1.00 1.00 H new ATOM 226 N ILE A 16 2.611 -2.878 -8.977 1.00 1.00 N ATOM 227 CA ILE A 16 1.567 -3.877 -8.780 1.00 1.00 C ATOM 228 C ILE A 16 0.330 -3.256 -8.141 1.00 1.00 C ATOM 229 O ILE A 16 0.341 -2.900 -6.963 1.00 1.00 O ATOM 230 CB ILE A 16 2.059 -5.039 -7.894 1.00 1.00 C ATOM 231 CG1 ILE A 16 3.420 -5.541 -8.378 1.00 1.00 C ATOM 232 CG2 ILE A 16 1.041 -6.169 -7.891 1.00 1.00 C ATOM 233 CD1 ILE A 16 4.140 -6.403 -7.363 1.00 1.00 C ATOM 0 H ILE A 16 2.803 -2.303 -8.156 1.00 1.00 H new ATOM 0 HA ILE A 16 1.310 -4.266 -9.765 1.00 1.00 H new ATOM 0 HB ILE A 16 2.172 -4.674 -6.873 1.00 1.00 H new ATOM 0 HG12 ILE A 16 3.282 -6.112 -9.296 1.00 1.00 H new ATOM 0 HG13 ILE A 16 4.047 -4.685 -8.626 1.00 1.00 H new ATOM 0 HG21 ILE A 16 1.402 -6.982 -7.261 1.00 1.00 H new ATOM 0 HG22 ILE A 16 0.091 -5.802 -7.501 1.00 1.00 H new ATOM 0 HG23 ILE A 16 0.899 -6.533 -8.908 1.00 1.00 H new ATOM 0 HD11 ILE A 16 5.098 -6.724 -7.772 1.00 1.00 H new ATOM 0 HD12 ILE A 16 4.309 -5.828 -6.452 1.00 1.00 H new ATOM 0 HD13 ILE A 16 3.532 -7.278 -7.132 1.00 1.00 H new ATOM 245 N ALA A 17 -0.735 -3.129 -8.925 1.00 1.00 N ATOM 246 CA ALA A 17 -1.979 -2.549 -8.435 1.00 1.00 C ATOM 247 C ALA A 17 -2.843 -3.600 -7.746 1.00 1.00 C ATOM 248 O ALA A 17 -3.297 -4.554 -8.377 1.00 1.00 O ATOM 249 CB ALA A 17 -2.746 -1.904 -9.579 1.00 1.00 C ATOM 0 H ALA A 17 -0.761 -3.420 -9.902 1.00 1.00 H new ATOM 0 HA ALA A 17 -1.728 -1.784 -7.700 1.00 1.00 H new ATOM 0 HB1 ALA A 17 -3.673 -1.475 -9.199 1.00 1.00 H new ATOM 0 HB2 ALA A 17 -2.138 -1.117 -10.027 1.00 1.00 H new ATOM 0 HB3 ALA A 17 -2.977 -2.657 -10.332 1.00 1.00 H new ATOM 255 N PHE A 18 -3.067 -3.420 -6.448 1.00 1.00 N ATOM 256 CA PHE A 18 -3.871 -4.346 -5.674 1.00 1.00 C ATOM 257 C PHE A 18 -5.351 -3.982 -5.763 1.00 1.00 C ATOM 258 O PHE A 18 -5.708 -2.805 -5.798 1.00 1.00 O ATOM 259 CB PHE A 18 -3.408 -4.326 -4.223 1.00 1.00 C ATOM 260 CG PHE A 18 -2.328 -5.326 -3.923 1.00 1.00 C ATOM 261 CD1 PHE A 18 -2.646 -6.622 -3.549 1.00 1.00 C ATOM 262 CD2 PHE A 18 -0.993 -4.968 -4.016 1.00 1.00 C ATOM 263 CE1 PHE A 18 -1.651 -7.542 -3.275 1.00 1.00 C ATOM 264 CE2 PHE A 18 0.006 -5.883 -3.743 1.00 1.00 C ATOM 265 CZ PHE A 18 -0.323 -7.172 -3.372 1.00 1.00 C ATOM 0 H PHE A 18 -2.698 -2.635 -5.912 1.00 1.00 H new ATOM 0 HA PHE A 18 -3.746 -5.350 -6.081 1.00 1.00 H new ATOM 0 HB2 PHE A 18 -3.045 -3.327 -3.980 1.00 1.00 H new ATOM 0 HB3 PHE A 18 -4.262 -4.521 -3.575 1.00 1.00 H new ATOM 0 HD1 PHE A 18 -3.682 -6.916 -3.471 1.00 1.00 H new ATOM 0 HD2 PHE A 18 -0.730 -3.961 -4.305 1.00 1.00 H new ATOM 0 HE1 PHE A 18 -1.911 -8.549 -2.985 1.00 1.00 H new ATOM 0 HE2 PHE A 18 1.043 -5.590 -3.820 1.00 1.00 H new ATOM 0 HZ PHE A 18 0.456 -7.889 -3.158 1.00 1.00 H new ATOM 275 N SER A 19 -6.205 -4.998 -5.813 1.00 1.00 N ATOM 276 CA SER A 19 -7.647 -4.786 -5.913 1.00 1.00 C ATOM 277 C SER A 19 -8.302 -4.583 -4.544 1.00 1.00 C ATOM 278 O SER A 19 -9.503 -4.810 -4.395 1.00 1.00 O ATOM 279 CB SER A 19 -8.302 -5.966 -6.631 1.00 1.00 C ATOM 280 OG SER A 19 -9.300 -5.524 -7.534 1.00 1.00 O ATOM 0 H SER A 19 -5.925 -5.978 -5.786 1.00 1.00 H new ATOM 0 HA SER A 19 -7.799 -3.872 -6.487 1.00 1.00 H new ATOM 0 HB2 SER A 19 -7.544 -6.533 -7.171 1.00 1.00 H new ATOM 0 HB3 SER A 19 -8.744 -6.642 -5.898 1.00 1.00 H new ATOM 0 HG SER A 19 -9.702 -6.298 -7.981 1.00 1.00 H new ATOM 286 N SER A 20 -7.526 -4.159 -3.548 1.00 1.00 N ATOM 287 CA SER A 20 -8.075 -3.938 -2.215 1.00 1.00 C ATOM 288 C SER A 20 -7.121 -3.122 -1.342 1.00 1.00 C ATOM 289 O SER A 20 -5.904 -3.279 -1.425 1.00 1.00 O ATOM 290 CB SER A 20 -8.384 -5.277 -1.542 1.00 1.00 C ATOM 291 OG SER A 20 -9.774 -5.556 -1.573 1.00 1.00 O ATOM 0 H SER A 20 -6.529 -3.964 -3.638 1.00 1.00 H new ATOM 0 HA SER A 20 -8.998 -3.368 -2.327 1.00 1.00 H new ATOM 0 HB2 SER A 20 -7.839 -6.075 -2.046 1.00 1.00 H new ATOM 0 HB3 SER A 20 -8.037 -5.257 -0.509 1.00 1.00 H new ATOM 0 HG SER A 20 -10.118 -5.404 -2.478 1.00 1.00 H new ATOM 297 N PRO A 21 -7.667 -2.236 -0.483 1.00 1.00 N ATOM 298 CA PRO A 21 -6.861 -1.397 0.413 1.00 1.00 C ATOM 299 C PRO A 21 -6.166 -2.215 1.496 1.00 1.00 C ATOM 300 O PRO A 21 -4.978 -2.033 1.761 1.00 1.00 O ATOM 301 CB PRO A 21 -7.882 -0.437 1.045 1.00 1.00 C ATOM 302 CG PRO A 21 -9.128 -0.584 0.236 1.00 1.00 C ATOM 303 CD PRO A 21 -9.104 -1.980 -0.312 1.00 1.00 C ATOM 0 HA PRO A 21 -6.062 -0.887 -0.126 1.00 1.00 H new ATOM 0 HB2 PRO A 21 -8.062 -0.689 2.090 1.00 1.00 H new ATOM 0 HB3 PRO A 21 -7.519 0.591 1.023 1.00 1.00 H new ATOM 0 HG2 PRO A 21 -10.013 -0.421 0.851 1.00 1.00 H new ATOM 0 HG3 PRO A 21 -9.159 0.150 -0.569 1.00 1.00 H new ATOM 0 HD2 PRO A 21 -9.563 -2.692 0.374 1.00 1.00 H new ATOM 0 HD3 PRO A 21 -9.643 -2.054 -1.256 1.00 1.00 H new ATOM 311 N SER A 22 -6.914 -3.121 2.120 1.00 1.00 N ATOM 312 CA SER A 22 -6.365 -3.970 3.171 1.00 1.00 C ATOM 313 C SER A 22 -5.188 -4.778 2.640 1.00 1.00 C ATOM 314 O SER A 22 -4.239 -5.063 3.370 1.00 1.00 O ATOM 315 CB SER A 22 -7.444 -4.907 3.717 1.00 1.00 C ATOM 316 OG SER A 22 -7.401 -4.963 5.133 1.00 1.00 O ATOM 0 H SER A 22 -7.900 -3.285 1.916 1.00 1.00 H new ATOM 0 HA SER A 22 -6.013 -3.332 3.982 1.00 1.00 H new ATOM 0 HB2 SER A 22 -8.426 -4.564 3.393 1.00 1.00 H new ATOM 0 HB3 SER A 22 -7.304 -5.907 3.306 1.00 1.00 H new ATOM 0 HG SER A 22 -8.101 -5.567 5.458 1.00 1.00 H new ATOM 322 N THR A 23 -5.254 -5.139 1.363 1.00 1.00 N ATOM 323 CA THR A 23 -4.186 -5.904 0.736 1.00 1.00 C ATOM 324 C THR A 23 -2.909 -5.080 0.690 1.00 1.00 C ATOM 325 O THR A 23 -1.808 -5.612 0.832 1.00 1.00 O ATOM 326 CB THR A 23 -4.589 -6.336 -0.675 1.00 1.00 C ATOM 327 OG1 THR A 23 -5.998 -6.379 -0.803 1.00 1.00 O ATOM 328 CG2 THR A 23 -4.052 -7.697 -1.059 1.00 1.00 C ATOM 0 H THR A 23 -6.034 -4.914 0.745 1.00 1.00 H new ATOM 0 HA THR A 23 -4.007 -6.799 1.331 1.00 1.00 H new ATOM 0 HB THR A 23 -4.155 -5.590 -1.341 1.00 1.00 H new ATOM 0 HG1 THR A 23 -6.277 -7.288 -1.040 1.00 1.00 H new ATOM 0 HG21 THR A 23 -4.374 -7.943 -2.071 1.00 1.00 H new ATOM 0 HG22 THR A 23 -2.963 -7.683 -1.018 1.00 1.00 H new ATOM 0 HG23 THR A 23 -4.432 -8.447 -0.365 1.00 1.00 H new ATOM 336 N LEU A 24 -3.066 -3.773 0.513 1.00 1.00 N ATOM 337 CA LEU A 24 -1.929 -2.872 0.475 1.00 1.00 C ATOM 338 C LEU A 24 -1.185 -2.938 1.794 1.00 1.00 C ATOM 339 O LEU A 24 0.042 -3.020 1.832 1.00 1.00 O ATOM 340 CB LEU A 24 -2.382 -1.436 0.212 1.00 1.00 C ATOM 341 CG LEU A 24 -3.575 -1.279 -0.729 1.00 1.00 C ATOM 342 CD1 LEU A 24 -3.965 0.186 -0.850 1.00 1.00 C ATOM 343 CD2 LEU A 24 -3.254 -1.862 -2.095 1.00 1.00 C ATOM 0 H LEU A 24 -3.971 -3.317 0.394 1.00 1.00 H new ATOM 0 HA LEU A 24 -1.269 -3.180 -0.336 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -2.632 -0.973 1.167 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -1.541 -0.879 -0.201 1.00 1.00 H new ATOM 0 HG LEU A 24 -4.420 -1.827 -0.313 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -4.816 0.281 -1.524 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -4.235 0.573 0.133 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -3.124 0.755 -1.246 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -4.115 -1.742 -2.753 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -2.396 -1.341 -2.520 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -3.021 -2.922 -1.993 1.00 1.00 H new ATOM 355 N GLU A 25 -1.950 -2.917 2.874 1.00 1.00 N ATOM 356 CA GLU A 25 -1.381 -2.991 4.209 1.00 1.00 C ATOM 357 C GLU A 25 -0.676 -4.325 4.404 1.00 1.00 C ATOM 358 O GLU A 25 0.300 -4.425 5.146 1.00 1.00 O ATOM 359 CB GLU A 25 -2.472 -2.801 5.265 1.00 1.00 C ATOM 360 CG GLU A 25 -1.999 -2.059 6.504 1.00 1.00 C ATOM 361 CD GLU A 25 -3.136 -1.707 7.443 1.00 1.00 C ATOM 362 OE1 GLU A 25 -3.818 -0.692 7.194 1.00 1.00 O ATOM 363 OE2 GLU A 25 -3.345 -2.449 8.427 1.00 1.00 O ATOM 0 H GLU A 25 -2.967 -2.849 2.851 1.00 1.00 H new ATOM 0 HA GLU A 25 -0.650 -2.191 4.324 1.00 1.00 H new ATOM 0 HB2 GLU A 25 -3.304 -2.255 4.821 1.00 1.00 H new ATOM 0 HB3 GLU A 25 -2.853 -3.778 5.561 1.00 1.00 H new ATOM 0 HG2 GLU A 25 -1.271 -2.673 7.035 1.00 1.00 H new ATOM 0 HG3 GLU A 25 -1.486 -1.146 6.202 1.00 1.00 H new ATOM 370 N ALA A 26 -1.172 -5.344 3.713 1.00 1.00 N ATOM 371 CA ALA A 26 -0.592 -6.664 3.785 1.00 1.00 C ATOM 372 C ALA A 26 0.701 -6.706 2.988 1.00 1.00 C ATOM 373 O ALA A 26 1.664 -7.372 3.367 1.00 1.00 O ATOM 374 CB ALA A 26 -1.571 -7.712 3.281 1.00 1.00 C ATOM 0 H ALA A 26 -1.980 -5.273 3.095 1.00 1.00 H new ATOM 0 HA ALA A 26 -0.368 -6.891 4.827 1.00 1.00 H new ATOM 0 HB1 ALA A 26 -1.112 -8.699 3.345 1.00 1.00 H new ATOM 0 HB2 ALA A 26 -2.473 -7.691 3.892 1.00 1.00 H new ATOM 0 HB3 ALA A 26 -1.830 -7.499 2.244 1.00 1.00 H new ATOM 380 N HIS A 27 0.712 -5.964 1.888 1.00 1.00 N ATOM 381 CA HIS A 27 1.882 -5.878 1.030 1.00 1.00 C ATOM 382 C HIS A 27 2.924 -4.997 1.695 1.00 1.00 C ATOM 383 O HIS A 27 4.082 -5.383 1.852 1.00 1.00 O ATOM 384 CB HIS A 27 1.483 -5.307 -0.333 1.00 1.00 C ATOM 385 CG HIS A 27 2.639 -4.980 -1.226 1.00 1.00 C ATOM 386 ND1 HIS A 27 3.253 -5.893 -2.055 1.00 1.00 N ATOM 387 CD2 HIS A 27 3.288 -3.805 -1.416 1.00 1.00 C ATOM 388 CE1 HIS A 27 4.236 -5.257 -2.707 1.00 1.00 C ATOM 389 NE2 HIS A 27 4.298 -3.987 -2.354 1.00 1.00 N ATOM 0 H HIS A 27 -0.083 -5.410 1.569 1.00 1.00 H new ATOM 0 HA HIS A 27 2.303 -6.872 0.877 1.00 1.00 H new ATOM 0 HB2 HIS A 27 0.839 -6.025 -0.840 1.00 1.00 H new ATOM 0 HB3 HIS A 27 0.893 -4.404 -0.177 1.00 1.00 H new ATOM 0 HD1 HIS A 27 3.004 -6.877 -2.155 1.00 1.00 H new ATOM 0 HD2 HIS A 27 3.057 -2.875 -0.918 1.00 1.00 H new ATOM 0 HE1 HIS A 27 4.892 -5.723 -3.427 1.00 1.00 H new ATOM 397 N GLN A 28 2.484 -3.819 2.110 1.00 1.00 N ATOM 398 CA GLN A 28 3.349 -2.873 2.793 1.00 1.00 C ATOM 399 C GLN A 28 3.840 -3.468 4.112 1.00 1.00 C ATOM 400 O GLN A 28 4.836 -3.017 4.677 1.00 1.00 O ATOM 401 CB GLN A 28 2.595 -1.565 3.055 1.00 1.00 C ATOM 402 CG GLN A 28 3.034 -0.419 2.160 1.00 1.00 C ATOM 403 CD GLN A 28 3.220 0.879 2.922 1.00 1.00 C ATOM 404 OE1 GLN A 28 4.284 0.954 3.713 1.00 1.00 O flip ATOM 405 NE2 GLN A 28 2.417 1.804 2.800 1.00 1.00 N flip ATOM 0 H GLN A 28 1.525 -3.495 1.984 1.00 1.00 H new ATOM 0 HA GLN A 28 4.210 -2.663 2.159 1.00 1.00 H new ATOM 0 HB2 GLN A 28 1.528 -1.736 2.914 1.00 1.00 H new ATOM 0 HB3 GLN A 28 2.737 -1.276 4.096 1.00 1.00 H new ATOM 0 HG2 GLN A 28 3.970 -0.685 1.669 1.00 1.00 H new ATOM 0 HG3 GLN A 28 2.293 -0.272 1.375 1.00 1.00 H new ATOM 0 HE21 GLN A 28 1.613 1.703 2.181 1.00 1.00 H new ATOM 0 HE22 GLN A 28 2.556 2.672 3.318 1.00 1.00 H new ATOM 414 N ALA A 29 3.124 -4.482 4.599 1.00 1.00 N ATOM 415 CA ALA A 29 3.475 -5.137 5.851 1.00 1.00 C ATOM 416 C ALA A 29 4.793 -5.895 5.744 1.00 1.00 C ATOM 417 O ALA A 29 5.751 -5.586 6.453 1.00 1.00 O ATOM 418 CB ALA A 29 2.359 -6.078 6.280 1.00 1.00 C ATOM 0 H ALA A 29 2.297 -4.865 4.142 1.00 1.00 H new ATOM 0 HA ALA A 29 3.603 -4.361 6.606 1.00 1.00 H new ATOM 0 HB1 ALA A 29 2.632 -6.563 7.217 1.00 1.00 H new ATOM 0 HB2 ALA A 29 1.438 -5.511 6.419 1.00 1.00 H new ATOM 0 HB3 ALA A 29 2.206 -6.835 5.511 1.00 1.00 H new ATOM 424 N TYR A 30 4.839 -6.901 4.874 1.00 1.00 N ATOM 425 CA TYR A 30 6.042 -7.700 4.714 1.00 1.00 C ATOM 426 C TYR A 30 6.211 -8.209 3.283 1.00 1.00 C ATOM 427 O TYR A 30 6.945 -9.169 3.047 1.00 1.00 O ATOM 428 CB TYR A 30 5.991 -8.885 5.671 1.00 1.00 C ATOM 429 CG TYR A 30 6.327 -8.532 7.102 1.00 1.00 C ATOM 430 CD1 TYR A 30 7.646 -8.465 7.532 1.00 1.00 C ATOM 431 CD2 TYR A 30 5.322 -8.266 8.023 1.00 1.00 C ATOM 432 CE1 TYR A 30 7.954 -8.142 8.840 1.00 1.00 C ATOM 433 CE2 TYR A 30 5.622 -7.943 9.332 1.00 1.00 C ATOM 434 CZ TYR A 30 6.938 -7.883 9.735 1.00 1.00 C ATOM 435 OH TYR A 30 7.241 -7.562 11.039 1.00 1.00 O ATOM 0 H TYR A 30 4.061 -7.178 4.275 1.00 1.00 H new ATOM 0 HA TYR A 30 6.896 -7.062 4.940 1.00 1.00 H new ATOM 0 HB2 TYR A 30 4.993 -9.322 5.640 1.00 1.00 H new ATOM 0 HB3 TYR A 30 6.685 -9.650 5.323 1.00 1.00 H new ATOM 0 HD1 TYR A 30 8.444 -8.669 6.833 1.00 1.00 H new ATOM 0 HD2 TYR A 30 4.289 -8.312 7.711 1.00 1.00 H new ATOM 0 HE1 TYR A 30 8.985 -8.093 9.159 1.00 1.00 H new ATOM 0 HE2 TYR A 30 4.829 -7.739 10.036 1.00 1.00 H new ATOM 0 HH TYR A 30 6.412 -7.408 11.539 1.00 1.00 H new ATOM 445 N TYR A 31 5.535 -7.576 2.330 1.00 1.00 N ATOM 446 CA TYR A 31 5.633 -7.993 0.934 1.00 1.00 C ATOM 447 C TYR A 31 6.387 -6.963 0.099 1.00 1.00 C ATOM 448 O TYR A 31 7.020 -7.307 -0.899 1.00 1.00 O ATOM 449 CB TYR A 31 4.239 -8.228 0.349 1.00 1.00 C ATOM 450 CG TYR A 31 4.147 -9.464 -0.518 1.00 1.00 C ATOM 451 CD1 TYR A 31 3.825 -10.698 0.032 1.00 1.00 C ATOM 452 CD2 TYR A 31 4.380 -9.396 -1.886 1.00 1.00 C ATOM 453 CE1 TYR A 31 3.740 -11.830 -0.757 1.00 1.00 C ATOM 454 CE2 TYR A 31 4.297 -10.523 -2.681 1.00 1.00 C ATOM 455 CZ TYR A 31 3.976 -11.737 -2.112 1.00 1.00 C ATOM 456 OH TYR A 31 3.892 -12.863 -2.900 1.00 1.00 O ATOM 0 H TYR A 31 4.919 -6.780 2.495 1.00 1.00 H new ATOM 0 HA TYR A 31 6.193 -8.928 0.904 1.00 1.00 H new ATOM 0 HB2 TYR A 31 3.521 -8.312 1.165 1.00 1.00 H new ATOM 0 HB3 TYR A 31 3.950 -7.358 -0.241 1.00 1.00 H new ATOM 0 HD1 TYR A 31 3.638 -10.774 1.093 1.00 1.00 H new ATOM 0 HD2 TYR A 31 4.630 -8.446 -2.335 1.00 1.00 H new ATOM 0 HE1 TYR A 31 3.490 -12.783 -0.314 1.00 1.00 H new ATOM 0 HE2 TYR A 31 4.483 -10.453 -3.743 1.00 1.00 H new ATOM 0 HH TYR A 31 4.085 -12.626 -3.831 1.00 1.00 H new ATOM 466 N CYS A 32 6.319 -5.701 0.509 1.00 1.00 N ATOM 467 CA CYS A 32 7.001 -4.630 -0.209 1.00 1.00 C ATOM 468 C CYS A 32 8.503 -4.668 0.056 1.00 1.00 C ATOM 469 O CYS A 32 9.309 -4.452 -0.849 1.00 1.00 O ATOM 470 CB CYS A 32 6.435 -3.267 0.196 1.00 1.00 C ATOM 471 SG CYS A 32 6.734 -1.949 -1.027 1.00 1.00 S ATOM 0 H CYS A 32 5.800 -5.395 1.332 1.00 1.00 H new ATOM 0 HA CYS A 32 6.832 -4.781 -1.275 1.00 1.00 H new ATOM 0 HB2 CYS A 32 5.361 -3.364 0.356 1.00 1.00 H new ATOM 0 HB3 CYS A 32 6.874 -2.971 1.149 1.00 1.00 H new ATOM 0 HG CYS A 32 6.766 -2.463 -2.220 1.00 1.00 H new ATOM 476 N SER A 33 8.872 -4.943 1.302 1.00 1.00 N ATOM 477 CA SER A 33 10.276 -5.009 1.687 1.00 1.00 C ATOM 478 C SER A 33 10.421 -5.428 3.146 1.00 1.00 C ATOM 479 O SER A 33 9.492 -5.279 3.940 1.00 1.00 O ATOM 480 CB SER A 33 10.952 -3.654 1.463 1.00 1.00 C ATOM 481 OG SER A 33 12.301 -3.817 1.061 1.00 1.00 O ATOM 0 H SER A 33 8.217 -5.124 2.063 1.00 1.00 H new ATOM 0 HA SER A 33 10.763 -5.758 1.063 1.00 1.00 H new ATOM 0 HB2 SER A 33 10.408 -3.094 0.702 1.00 1.00 H new ATOM 0 HB3 SER A 33 10.911 -3.068 2.381 1.00 1.00 H new ATOM 0 HG SER A 33 12.710 -2.937 0.923 1.00 1.00 H new ATOM 487 N HIS A 34 11.592 -5.952 3.493 1.00 1.00 N ATOM 488 CA HIS A 34 11.856 -6.393 4.858 1.00 1.00 C ATOM 489 C HIS A 34 12.092 -5.199 5.778 1.00 1.00 C ATOM 490 O HIS A 34 13.208 -4.975 6.249 1.00 1.00 O ATOM 491 CB HIS A 34 13.067 -7.327 4.890 1.00 1.00 C ATOM 492 CG HIS A 34 12.899 -8.555 4.049 1.00 1.00 C ATOM 493 ND1 HIS A 34 13.092 -8.566 2.684 1.00 1.00 N ATOM 494 CD2 HIS A 34 12.555 -9.821 4.389 1.00 1.00 C ATOM 495 CE1 HIS A 34 12.873 -9.782 2.220 1.00 1.00 C ATOM 496 NE2 HIS A 34 12.546 -10.563 3.233 1.00 1.00 N ATOM 0 H HIS A 34 12.372 -6.082 2.849 1.00 1.00 H new ATOM 0 HA HIS A 34 10.981 -6.936 5.215 1.00 1.00 H new ATOM 0 HB2 HIS A 34 13.946 -6.780 4.549 1.00 1.00 H new ATOM 0 HB3 HIS A 34 13.258 -7.626 5.921 1.00 1.00 H new ATOM 0 HD2 HIS A 34 12.330 -10.179 5.383 1.00 1.00 H new ATOM 0 HE1 HIS A 34 12.949 -10.087 1.187 1.00 1.00 H new ATOM 0 HE2 HIS A 34 12.323 -11.556 3.168 1.00 1.00 H new ATOM 505 N ARG A 35 11.034 -4.436 6.031 1.00 1.00 N ATOM 506 CA ARG A 35 11.125 -3.265 6.895 1.00 1.00 C ATOM 507 C ARG A 35 11.218 -3.680 8.361 1.00 1.00 C ATOM 508 O ARG A 35 10.731 -4.743 8.747 1.00 1.00 O ATOM 509 CB ARG A 35 9.913 -2.354 6.682 1.00 1.00 C ATOM 510 CG ARG A 35 9.866 -1.164 7.627 1.00 1.00 C ATOM 511 CD ARG A 35 8.587 -0.361 7.448 1.00 1.00 C ATOM 512 NE ARG A 35 8.504 0.245 6.121 1.00 1.00 N ATOM 513 CZ ARG A 35 7.373 0.691 5.580 1.00 1.00 C ATOM 514 NH1 ARG A 35 6.228 0.601 6.247 1.00 1.00 N ATOM 515 NH2 ARG A 35 7.385 1.230 4.368 1.00 1.00 N ATOM 0 H ARG A 35 10.104 -4.608 5.650 1.00 1.00 H new ATOM 0 HA ARG A 35 12.030 -2.717 6.634 1.00 1.00 H new ATOM 0 HB2 ARG A 35 9.920 -1.990 5.655 1.00 1.00 H new ATOM 0 HB3 ARG A 35 9.003 -2.941 6.806 1.00 1.00 H new ATOM 0 HG2 ARG A 35 9.937 -1.513 8.657 1.00 1.00 H new ATOM 0 HG3 ARG A 35 10.728 -0.522 7.448 1.00 1.00 H new ATOM 0 HD2 ARG A 35 7.726 -1.011 7.605 1.00 1.00 H new ATOM 0 HD3 ARG A 35 8.540 0.420 8.207 1.00 1.00 H new ATOM 0 HE ARG A 35 9.363 0.331 5.578 1.00 1.00 H new ATOM 0 HH11 ARG A 35 6.212 0.188 7.180 1.00 1.00 H new ATOM 0 HH12 ARG A 35 5.365 0.945 5.827 1.00 1.00 H new ATOM 0 HH21 ARG A 35 8.261 1.303 3.851 1.00 1.00 H new ATOM 0 HH22 ARG A 35 6.518 1.572 3.953 1.00 1.00 H new ATOM 529 N ILE A 36 11.846 -2.835 9.172 1.00 1.00 N ATOM 530 CA ILE A 36 12.002 -3.114 10.594 1.00 1.00 C ATOM 531 C ILE A 36 11.864 -1.838 11.420 1.00 1.00 C ATOM 532 O ILE A 36 11.295 -1.912 12.530 1.00 1.00 O ATOM 533 CB ILE A 36 13.367 -3.768 10.891 1.00 1.00 C ATOM 534 CG1 ILE A 36 13.462 -4.165 12.367 1.00 1.00 C ATOM 535 CG2 ILE A 36 14.503 -2.827 10.514 1.00 1.00 C ATOM 536 CD1 ILE A 36 13.238 -5.641 12.612 1.00 1.00 C ATOM 537 OXT ILE A 36 12.328 -0.777 10.951 1.00 1.00 O ATOM 0 H ILE A 36 12.255 -1.951 8.868 1.00 1.00 H new ATOM 0 HA ILE A 36 11.210 -3.809 10.873 1.00 1.00 H new ATOM 0 HB ILE A 36 13.456 -4.671 10.287 1.00 1.00 H new ATOM 0 HG12 ILE A 36 14.445 -3.887 12.747 1.00 1.00 H new ATOM 0 HG13 ILE A 36 12.728 -3.595 12.936 1.00 1.00 H new ATOM 0 HG21 ILE A 36 15.458 -3.305 10.730 1.00 1.00 H new ATOM 0 HG22 ILE A 36 14.446 -2.595 9.450 1.00 1.00 H new ATOM 0 HG23 ILE A 36 14.419 -1.906 11.091 1.00 1.00 H new ATOM 0 HD11 ILE A 36 13.320 -5.849 13.679 1.00 1.00 H new ATOM 0 HD12 ILE A 36 12.244 -5.921 12.263 1.00 1.00 H new ATOM 0 HD13 ILE A 36 13.988 -6.218 12.071 1.00 1.00 H new