USER MOD reduce.3.24.130724 H: found=0, std=0, add=565, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 563 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 48 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 52 ASN : amide:sc= -2.45 X(o=-2.5,f=-2.6!) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -169:sc= 0.256 (180deg=0.00178) USER MOD Single : A 5 HIS : no HD1:sc= -8.77! C(o=-8.8!,f=-8.2!) USER MOD Single : A 6 LYS NZ :NH3+ -173:sc= -1.44 (180deg=-1.58) USER MOD Single : A 22 ASN : amide:sc= -0.79 K(o=-0.79,f=-0.00055) USER MOD Single : A 23 SER OG : rot 180:sc= -0.33 USER MOD Single : A 29 GLN : amide:sc= -0.104 K(o=-0.1,f=-0.98) USER MOD Single : A 34 LYS NZ :NH3+ -155:sc= -0.91 (180deg=-1.32) USER MOD Single : A 38 ASN : amide:sc= -3.78 K(o=-3.8,f=-5.5!) USER MOD Single : A 43 THR OG1 : rot -95:sc= 0.865 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot -73:sc= -1.2 USER MOD Single : A 55 GLN : amide:sc= -0.967 K(o=-0.97,f=-0.18) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 63 MET CE :methyl 156:sc= -0.243 (180deg=-0.926) USER MOD Single : A 64 SER OG : rot -132:sc= -0.122 USER MOD Single : A 72 LYS NZ :NH3+ -170:sc= -2.12 (180deg=-2.34) USER MOD Single : A 75 ASN : amide:sc= -0.248 K(o=-0.25,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.159 6.155 15.120 1.00 10.15 N ATOM 2 CA MET A 1 10.862 5.001 14.233 1.00 9.29 C ATOM 3 C MET A 1 9.369 4.907 13.935 1.00 8.34 C ATOM 4 O MET A 1 8.968 4.676 12.795 1.00 7.76 O ATOM 5 CB MET A 1 11.343 3.701 14.882 1.00 9.20 C ATOM 6 CG MET A 1 12.837 3.678 15.163 1.00 10.16 C ATOM 7 SD MET A 1 13.827 3.864 13.668 1.00 10.60 S ATOM 8 CE MET A 1 15.483 3.789 14.348 1.00 10.46 C ATOM 0 H1 MET A 1 12.187 6.309 15.157 1.00 10.15 H new ATOM 0 H2 MET A 1 10.694 7.008 14.748 1.00 10.15 H new ATOM 0 H3 MET A 1 10.804 5.957 16.077 1.00 10.15 H new ATOM 0 HA MET A 1 11.391 5.154 13.292 1.00 9.29 H new ATOM 0 HB2 MET A 1 10.803 3.550 15.817 1.00 9.20 H new ATOM 0 HB3 MET A 1 11.091 2.864 14.230 1.00 9.20 H new ATOM 0 HG2 MET A 1 13.084 4.479 15.860 1.00 10.16 H new ATOM 0 HG3 MET A 1 13.097 2.739 15.652 1.00 10.16 H new ATOM 0 HE1 MET A 1 16.212 3.890 13.544 1.00 10.46 H new ATOM 0 HE2 MET A 1 15.619 4.599 15.065 1.00 10.46 H new ATOM 0 HE3 MET A 1 15.627 2.832 14.850 1.00 10.46 H new ATOM 18 N ASP A 2 8.548 5.093 14.964 1.00 8.30 N ATOM 19 CA ASP A 2 7.100 5.023 14.808 1.00 7.59 C ATOM 20 C ASP A 2 6.611 6.037 13.777 1.00 7.57 C ATOM 21 O ASP A 2 5.847 5.698 12.867 1.00 6.80 O ATOM 22 CB ASP A 2 6.415 5.274 16.154 1.00 7.98 C ATOM 23 CG ASP A 2 4.906 5.169 16.067 1.00 8.24 C ATOM 24 OD1 ASP A 2 4.376 4.056 16.263 1.00 8.51 O ATOM 25 OD2 ASP A 2 4.254 6.201 15.804 1.00 8.43 O1- ATOM 0 H ASP A 2 8.861 5.293 15.914 1.00 8.30 H new ATOM 0 HA ASP A 2 6.843 4.025 14.454 1.00 7.59 H new ATOM 0 HB2 ASP A 2 6.784 4.555 16.885 1.00 7.98 H new ATOM 0 HB3 ASP A 2 6.686 6.265 16.517 1.00 7.98 H new ATOM 30 N TRP A 3 7.065 7.280 13.912 1.00 8.50 N ATOM 31 CA TRP A 3 6.666 8.334 12.985 1.00 8.71 C ATOM 32 C TRP A 3 7.230 8.064 11.597 1.00 8.22 C ATOM 33 O TRP A 3 6.636 8.452 10.592 1.00 7.87 O ATOM 34 CB TRP A 3 7.114 9.714 13.484 1.00 9.94 C ATOM 35 CG TRP A 3 8.382 9.687 14.279 1.00 10.24 C ATOM 36 CD1 TRP A 3 9.581 9.167 13.891 1.00 10.46 C ATOM 37 CD2 TRP A 3 8.574 10.199 15.603 1.00 10.62 C ATOM 38 NE1 TRP A 3 10.505 9.317 14.894 1.00 10.93 N ATOM 39 CE2 TRP A 3 9.913 9.951 15.954 1.00 11.03 C ATOM 40 CE3 TRP A 3 7.744 10.843 16.524 1.00 10.86 C ATOM 41 CZ2 TRP A 3 10.441 10.323 17.188 1.00 11.64 C ATOM 42 CZ3 TRP A 3 8.269 11.213 17.749 1.00 11.49 C ATOM 43 CH2 TRP A 3 9.607 10.953 18.071 1.00 11.85 C ATOM 0 H TRP A 3 7.704 7.580 14.648 1.00 8.50 H new ATOM 0 HA TRP A 3 5.577 8.334 12.928 1.00 8.71 H new ATOM 0 HB2 TRP A 3 7.248 10.374 12.627 1.00 9.94 H new ATOM 0 HB3 TRP A 3 6.321 10.143 14.097 1.00 9.94 H new ATOM 0 HD1 TRP A 3 9.775 8.705 12.934 1.00 10.46 H new ATOM 0 HE1 TRP A 3 11.476 9.007 14.856 1.00 10.93 H new ATOM 0 HE3 TRP A 3 6.711 11.048 16.284 1.00 10.86 H new ATOM 0 HZ2 TRP A 3 11.472 10.121 17.439 1.00 11.64 H new ATOM 0 HZ3 TRP A 3 7.637 11.711 18.469 1.00 11.49 H new ATOM 0 HH2 TRP A 3 9.988 11.256 19.035 1.00 11.85 H new ATOM 54 N ARG A 4 8.377 7.392 11.548 1.00 8.33 N ATOM 55 CA ARG A 4 9.014 7.059 10.280 1.00 8.12 C ATOM 56 C ARG A 4 8.211 5.988 9.549 1.00 6.96 C ATOM 57 O ARG A 4 8.021 6.054 8.332 1.00 6.66 O ATOM 58 CB ARG A 4 10.446 6.573 10.513 1.00 8.77 C ATOM 59 CG ARG A 4 11.183 6.213 9.234 1.00 9.20 C ATOM 60 CD ARG A 4 11.294 7.407 8.300 1.00 9.68 C ATOM 61 NE ARG A 4 11.999 7.073 7.065 1.00 10.56 N ATOM 62 CZ ARG A 4 12.221 7.941 6.080 1.00 11.36 C ATOM 63 NH1 ARG A 4 11.796 9.194 6.182 1.00 11.43 N1+ ATOM 64 NH2 ARG A 4 12.870 7.555 4.990 1.00 12.22 N ATOM 0 H ARG A 4 8.883 7.068 12.372 1.00 8.33 H new ATOM 0 HA ARG A 4 9.045 7.957 9.664 1.00 8.12 H new ATOM 0 HB2 ARG A 4 11.003 7.349 11.037 1.00 8.77 H new ATOM 0 HB3 ARG A 4 10.423 5.701 11.167 1.00 8.77 H new ATOM 0 HG2 ARG A 4 12.180 5.847 9.478 1.00 9.20 H new ATOM 0 HG3 ARG A 4 10.660 5.401 8.728 1.00 9.20 H new ATOM 0 HD2 ARG A 4 10.296 7.773 8.060 1.00 9.68 H new ATOM 0 HD3 ARG A 4 11.817 8.217 8.808 1.00 9.68 H new ATOM 0 HE ARG A 4 12.341 6.119 6.950 1.00 10.56 H new ATOM 0 HH11 ARG A 4 11.296 9.497 7.018 1.00 11.43 H new ATOM 0 HH12 ARG A 4 11.969 9.854 5.424 1.00 11.43 H new ATOM 0 HH21 ARG A 4 13.199 6.593 4.906 1.00 12.22 H new ATOM 0 HH22 ARG A 4 13.040 8.220 4.235 1.00 12.22 H new ATOM 78 N HIS A 5 7.732 5.004 10.304 1.00 6.40 N ATOM 79 CA HIS A 5 6.944 3.923 9.731 1.00 5.38 C ATOM 80 C HIS A 5 5.644 4.473 9.148 1.00 4.78 C ATOM 81 O HIS A 5 5.175 4.043 8.079 1.00 4.11 O ATOM 82 CB HIS A 5 6.637 2.877 10.799 1.00 5.14 C ATOM 83 CG HIS A 5 7.858 2.284 11.430 1.00 5.76 C ATOM 84 ND1 HIS A 5 7.804 1.350 12.443 1.00 6.25 N ATOM 85 CD2 HIS A 5 9.172 2.502 11.191 1.00 6.22 C ATOM 86 CE1 HIS A 5 9.032 1.021 12.802 1.00 6.80 C ATOM 87 NE2 HIS A 5 9.880 1.705 12.057 1.00 6.78 N ATOM 0 H HIS A 5 7.876 4.935 11.311 1.00 6.40 H new ATOM 0 HA HIS A 5 7.518 3.454 8.932 1.00 5.38 H new ATOM 0 HB2 HIS A 5 6.023 3.333 11.575 1.00 5.14 H new ATOM 0 HB3 HIS A 5 6.045 2.078 10.353 1.00 5.14 H new ATOM 0 HD2 HIS A 5 9.587 3.177 10.457 1.00 6.22 H new ATOM 0 HE1 HIS A 5 9.297 0.313 13.573 1.00 6.80 H new ATOM 0 HE2 HIS A 5 10.897 1.651 12.115 1.00 6.78 H new ATOM 96 N LYS A 6 5.098 5.489 9.802 1.00 5.27 N ATOM 97 CA LYS A 6 3.869 6.085 9.319 1.00 5.05 C ATOM 98 C LYS A 6 4.225 7.247 8.406 1.00 5.54 C ATOM 99 O LYS A 6 3.361 7.854 7.753 1.00 5.47 O ATOM 100 CB LYS A 6 3.010 6.571 10.488 1.00 5.70 C ATOM 101 CG LYS A 6 2.621 5.466 11.456 1.00 5.45 C ATOM 102 CD LYS A 6 1.779 6.002 12.603 1.00 6.10 C ATOM 103 CE LYS A 6 1.245 4.876 13.473 1.00 6.27 C ATOM 104 NZ LYS A 6 2.342 4.095 14.107 1.00 6.56 N1+ ATOM 0 H LYS A 6 5.480 5.908 10.650 1.00 5.27 H new ATOM 0 HA LYS A 6 3.292 5.342 8.769 1.00 5.05 H new ATOM 0 HB2 LYS A 6 3.554 7.344 11.031 1.00 5.70 H new ATOM 0 HB3 LYS A 6 2.105 7.034 10.095 1.00 5.70 H new ATOM 0 HG2 LYS A 6 2.065 4.694 10.924 1.00 5.45 H new ATOM 0 HG3 LYS A 6 3.520 4.995 11.852 1.00 5.45 H new ATOM 0 HD2 LYS A 6 2.379 6.680 13.210 1.00 6.10 H new ATOM 0 HD3 LYS A 6 0.947 6.582 12.205 1.00 6.10 H new ATOM 0 HE2 LYS A 6 0.600 5.291 14.248 1.00 6.27 H new ATOM 0 HE3 LYS A 6 0.629 4.211 12.868 1.00 6.27 H new ATOM 0 HZ1 LYS A 6 1.942 3.268 14.594 1.00 6.56 H new ATOM 0 HZ2 LYS A 6 3.009 3.777 13.376 1.00 6.56 H new ATOM 0 HZ3 LYS A 6 2.842 4.694 14.795 1.00 6.56 H new ATOM 118 N ALA A 7 5.524 7.515 8.330 1.00 6.18 N ATOM 119 CA ALA A 7 6.035 8.548 7.456 1.00 6.81 C ATOM 120 C ALA A 7 5.857 8.058 6.047 1.00 6.18 C ATOM 121 O ALA A 7 5.393 8.782 5.170 1.00 6.24 O ATOM 122 CB ALA A 7 7.498 8.855 7.744 1.00 7.83 C ATOM 0 H ALA A 7 6.239 7.026 8.868 1.00 6.18 H new ATOM 0 HA ALA A 7 5.492 9.479 7.616 1.00 6.81 H new ATOM 0 HB1 ALA A 7 7.846 9.636 7.068 1.00 7.83 H new ATOM 0 HB2 ALA A 7 7.602 9.195 8.774 1.00 7.83 H new ATOM 0 HB3 ALA A 7 8.095 7.955 7.597 1.00 7.83 H new ATOM 128 N VAL A 8 6.224 6.795 5.849 1.00 5.69 N ATOM 129 CA VAL A 8 6.069 6.171 4.562 1.00 5.34 C ATOM 130 C VAL A 8 4.596 5.820 4.374 1.00 4.24 C ATOM 131 O VAL A 8 4.133 5.634 3.248 1.00 4.15 O ATOM 132 CB VAL A 8 6.966 4.928 4.395 1.00 5.55 C ATOM 133 CG1 VAL A 8 7.140 4.598 2.919 1.00 5.75 C ATOM 134 CG2 VAL A 8 8.325 5.154 5.051 1.00 6.55 C ATOM 0 H VAL A 8 6.628 6.195 6.568 1.00 5.69 H new ATOM 0 HA VAL A 8 6.390 6.872 3.791 1.00 5.34 H new ATOM 0 HB VAL A 8 6.482 4.085 4.888 1.00 5.55 H new ATOM 0 HG11 VAL A 8 7.775 3.718 2.815 1.00 5.75 H new ATOM 0 HG12 VAL A 8 6.166 4.396 2.474 1.00 5.75 H new ATOM 0 HG13 VAL A 8 7.604 5.443 2.410 1.00 5.75 H new ATOM 0 HG21 VAL A 8 8.943 4.266 4.922 1.00 6.55 H new ATOM 0 HG22 VAL A 8 8.816 6.009 4.585 1.00 6.55 H new ATOM 0 HG23 VAL A 8 8.188 5.350 6.114 1.00 6.55 H new ATOM 144 N CYS A 9 3.852 5.730 5.496 1.00 3.54 N ATOM 145 CA CYS A 9 2.409 5.478 5.422 1.00 2.62 C ATOM 146 C CYS A 9 1.778 6.484 4.467 1.00 2.96 C ATOM 147 O CYS A 9 1.354 6.140 3.365 1.00 2.62 O ATOM 148 CB CYS A 9 1.732 5.640 6.794 1.00 2.45 C ATOM 149 SG CYS A 9 1.271 4.090 7.625 1.00 1.43 S ATOM 0 H CYS A 9 4.222 5.826 6.442 1.00 3.54 H new ATOM 0 HA CYS A 9 2.267 4.454 5.077 1.00 2.62 H new ATOM 0 HB2 CYS A 9 2.403 6.197 7.448 1.00 2.45 H new ATOM 0 HB3 CYS A 9 0.835 6.246 6.668 1.00 2.45 H new ATOM 154 N ARG A 10 1.722 7.738 4.918 1.00 3.85 N ATOM 155 CA ARG A 10 1.142 8.827 4.125 1.00 4.48 C ATOM 156 C ARG A 10 2.010 9.208 2.922 1.00 4.75 C ATOM 157 O ARG A 10 1.516 9.778 1.949 1.00 4.85 O ATOM 158 CB ARG A 10 0.910 10.061 4.999 1.00 5.52 C ATOM 159 CG ARG A 10 -0.334 9.972 5.869 1.00 6.10 C ATOM 160 CD ARG A 10 -0.147 8.998 7.019 1.00 6.70 C ATOM 161 NE ARG A 10 0.886 9.444 7.951 1.00 6.91 N ATOM 162 CZ ARG A 10 0.976 9.030 9.213 1.00 7.57 C ATOM 163 NH1 ARG A 10 0.102 8.156 9.697 1.00 8.09 N1+ ATOM 164 NH2 ARG A 10 1.945 9.490 9.993 1.00 7.93 N ATOM 0 H ARG A 10 2.072 8.027 5.831 1.00 3.85 H new ATOM 0 HA ARG A 10 0.190 8.460 3.742 1.00 4.48 H new ATOM 0 HB2 ARG A 10 1.780 10.210 5.639 1.00 5.52 H new ATOM 0 HB3 ARG A 10 0.832 10.939 4.358 1.00 5.52 H new ATOM 0 HG2 ARG A 10 -0.573 10.959 6.264 1.00 6.10 H new ATOM 0 HG3 ARG A 10 -1.182 9.658 5.260 1.00 6.10 H new ATOM 0 HD2 ARG A 10 -1.090 8.881 7.552 1.00 6.70 H new ATOM 0 HD3 ARG A 10 0.120 8.018 6.624 1.00 6.70 H new ATOM 0 HE ARG A 10 1.579 10.112 7.615 1.00 6.91 H new ATOM 0 HH11 ARG A 10 -0.644 7.798 9.101 1.00 8.09 H new ATOM 0 HH12 ARG A 10 0.177 7.843 10.665 1.00 8.09 H new ATOM 0 HH21 ARG A 10 2.620 10.160 9.626 1.00 7.93 H new ATOM 0 HH22 ARG A 10 2.015 9.173 10.960 1.00 7.93 H new ATOM 178 N ASP A 11 3.297 8.893 2.993 1.00 5.06 N ATOM 179 CA ASP A 11 4.237 9.238 1.923 1.00 5.61 C ATOM 180 C ASP A 11 4.238 8.222 0.781 1.00 5.08 C ATOM 181 O ASP A 11 5.104 8.274 -0.092 1.00 5.61 O ATOM 182 CB ASP A 11 5.653 9.392 2.478 1.00 6.59 C ATOM 183 CG ASP A 11 5.827 10.673 3.272 1.00 7.41 C ATOM 184 OD1 ASP A 11 6.815 11.395 3.025 1.00 7.77 O ATOM 185 OD2 ASP A 11 4.971 10.958 4.136 1.00 7.89 O1- ATOM 0 H ASP A 11 3.719 8.399 3.779 1.00 5.06 H new ATOM 0 HA ASP A 11 3.898 10.189 1.511 1.00 5.61 H new ATOM 0 HB2 ASP A 11 5.885 8.539 3.115 1.00 6.59 H new ATOM 0 HB3 ASP A 11 6.367 9.379 1.654 1.00 6.59 H new ATOM 190 N GLU A 12 3.276 7.304 0.774 1.00 4.19 N ATOM 191 CA GLU A 12 3.210 6.300 -0.273 1.00 3.98 C ATOM 192 C GLU A 12 2.532 6.890 -1.513 1.00 3.29 C ATOM 193 O GLU A 12 2.759 8.054 -1.845 1.00 3.16 O ATOM 194 CB GLU A 12 2.458 5.067 0.242 1.00 3.93 C ATOM 195 CG GLU A 12 0.998 5.332 0.575 1.00 4.52 C ATOM 196 CD GLU A 12 0.328 4.140 1.230 1.00 5.23 C ATOM 197 OE1 GLU A 12 -0.288 3.332 0.504 1.00 5.69 O ATOM 198 OE2 GLU A 12 0.421 4.013 2.469 1.00 5.68 O1- ATOM 0 H GLU A 12 2.539 7.238 1.476 1.00 4.19 H new ATOM 0 HA GLU A 12 4.217 5.991 -0.553 1.00 3.98 H new ATOM 0 HB2 GLU A 12 2.512 4.280 -0.510 1.00 3.93 H new ATOM 0 HB3 GLU A 12 2.962 4.692 1.133 1.00 3.93 H new ATOM 0 HG2 GLU A 12 0.930 6.193 1.239 1.00 4.52 H new ATOM 0 HG3 GLU A 12 0.461 5.591 -0.338 1.00 4.52 H new ATOM 205 N ASP A 13 1.707 6.107 -2.198 1.00 3.08 N ATOM 206 CA ASP A 13 1.036 6.592 -3.399 1.00 2.63 C ATOM 207 C ASP A 13 -0.461 6.731 -3.161 1.00 1.80 C ATOM 208 O ASP A 13 -1.122 5.766 -2.778 1.00 1.58 O ATOM 209 CB ASP A 13 1.291 5.657 -4.596 1.00 2.89 C ATOM 210 CG ASP A 13 0.567 6.113 -5.848 1.00 3.75 C ATOM 211 OD1 ASP A 13 0.569 5.359 -6.840 1.00 4.07 O ATOM 212 OD2 ASP A 13 -0.004 7.223 -5.834 1.00 4.38 O1- ATOM 0 H ASP A 13 1.488 5.143 -1.946 1.00 3.08 H new ATOM 0 HA ASP A 13 1.450 7.573 -3.633 1.00 2.63 H new ATOM 0 HB2 ASP A 13 2.362 5.609 -4.795 1.00 2.89 H new ATOM 0 HB3 ASP A 13 0.969 4.647 -4.340 1.00 2.89 H new ATOM 217 N PRO A 14 -1.026 7.934 -3.379 1.00 1.83 N ATOM 218 CA PRO A 14 -2.458 8.158 -3.204 1.00 1.75 C ATOM 219 C PRO A 14 -3.261 7.134 -3.993 1.00 1.81 C ATOM 220 O PRO A 14 -4.412 6.843 -3.674 1.00 2.21 O ATOM 221 CB PRO A 14 -2.689 9.575 -3.753 1.00 2.45 C ATOM 222 CG PRO A 14 -1.430 9.940 -4.470 1.00 2.84 C ATOM 223 CD PRO A 14 -0.332 9.156 -3.811 1.00 2.56 C ATOM 0 HA PRO A 14 -2.774 8.058 -2.166 1.00 1.75 H new ATOM 0 HB2 PRO A 14 -3.545 9.599 -4.427 1.00 2.45 H new ATOM 0 HB3 PRO A 14 -2.899 10.278 -2.947 1.00 2.45 H new ATOM 0 HG2 PRO A 14 -1.501 9.696 -5.530 1.00 2.84 H new ATOM 0 HG3 PRO A 14 -1.239 11.011 -4.401 1.00 2.84 H new ATOM 0 HD2 PRO A 14 0.481 8.937 -4.503 1.00 2.56 H new ATOM 0 HD3 PRO A 14 0.102 9.695 -2.969 1.00 2.56 H new ATOM 231 N GLU A 15 -2.631 6.591 -5.032 1.00 1.83 N ATOM 232 CA GLU A 15 -3.259 5.584 -5.868 1.00 2.05 C ATOM 233 C GLU A 15 -3.443 4.277 -5.090 1.00 1.84 C ATOM 234 O GLU A 15 -4.258 3.435 -5.465 1.00 2.30 O ATOM 235 CB GLU A 15 -2.425 5.360 -7.140 1.00 2.31 C ATOM 236 CG GLU A 15 -2.197 6.630 -7.944 1.00 3.05 C ATOM 237 CD GLU A 15 -3.492 7.266 -8.408 1.00 4.04 C ATOM 238 OE1 GLU A 15 -3.960 6.920 -9.513 1.00 4.57 O ATOM 239 OE2 GLU A 15 -4.038 8.110 -7.667 1.00 4.66 O1- ATOM 0 H GLU A 15 -1.681 6.836 -5.312 1.00 1.83 H new ATOM 0 HA GLU A 15 -4.247 5.937 -6.164 1.00 2.05 H new ATOM 0 HB2 GLU A 15 -1.460 4.936 -6.863 1.00 2.31 H new ATOM 0 HB3 GLU A 15 -2.927 4.625 -7.770 1.00 2.31 H new ATOM 0 HG2 GLU A 15 -1.642 7.345 -7.337 1.00 3.05 H new ATOM 0 HG3 GLU A 15 -1.578 6.400 -8.811 1.00 3.05 H new ATOM 246 N LEU A 16 -2.681 4.112 -4.004 1.00 1.54 N ATOM 247 CA LEU A 16 -2.794 2.914 -3.166 1.00 1.99 C ATOM 248 C LEU A 16 -4.015 3.022 -2.264 1.00 2.62 C ATOM 249 O LEU A 16 -4.578 2.014 -1.837 1.00 3.26 O ATOM 250 CB LEU A 16 -1.516 2.697 -2.332 1.00 2.13 C ATOM 251 CG LEU A 16 -0.208 2.737 -3.135 1.00 2.14 C ATOM 252 CD1 LEU A 16 0.785 1.673 -2.682 1.00 2.40 C ATOM 253 CD2 LEU A 16 -0.494 2.548 -4.599 1.00 2.38 C ATOM 0 H LEU A 16 -1.985 4.787 -3.686 1.00 1.54 H new ATOM 0 HA LEU A 16 -2.914 2.048 -3.817 1.00 1.99 H new ATOM 0 HB2 LEU A 16 -1.472 3.460 -1.555 1.00 2.13 H new ATOM 0 HB3 LEU A 16 -1.587 1.733 -1.828 1.00 2.13 H new ATOM 0 HG LEU A 16 0.241 3.714 -2.959 1.00 2.14 H new ATOM 0 HD11 LEU A 16 1.693 1.744 -3.281 1.00 2.40 H new ATOM 0 HD12 LEU A 16 1.031 1.828 -1.631 1.00 2.40 H new ATOM 0 HD13 LEU A 16 0.343 0.685 -2.809 1.00 2.40 H new ATOM 0 HD21 LEU A 16 0.441 2.578 -5.159 1.00 2.38 H new ATOM 0 HD22 LEU A 16 -0.979 1.584 -4.754 1.00 2.38 H new ATOM 0 HD23 LEU A 16 -1.151 3.345 -4.947 1.00 2.38 H new ATOM 265 N PHE A 17 -4.420 4.256 -1.979 1.00 2.64 N ATOM 266 CA PHE A 17 -5.593 4.503 -1.155 1.00 3.41 C ATOM 267 C PHE A 17 -6.806 4.796 -2.037 1.00 3.84 C ATOM 268 O PHE A 17 -7.936 4.853 -1.552 1.00 4.59 O ATOM 269 CB PHE A 17 -5.346 5.677 -0.206 1.00 3.49 C ATOM 270 CG PHE A 17 -4.261 5.424 0.800 1.00 3.24 C ATOM 271 CD1 PHE A 17 -3.057 6.106 0.726 1.00 3.31 C ATOM 272 CD2 PHE A 17 -4.445 4.506 1.822 1.00 3.50 C ATOM 273 CE1 PHE A 17 -2.057 5.877 1.652 1.00 3.33 C ATOM 274 CE2 PHE A 17 -3.449 4.272 2.750 1.00 3.56 C ATOM 275 CZ PHE A 17 -2.253 4.959 2.665 1.00 3.33 C ATOM 0 H PHE A 17 -3.951 5.100 -2.308 1.00 2.64 H new ATOM 0 HA PHE A 17 -5.790 3.609 -0.563 1.00 3.41 H new ATOM 0 HB2 PHE A 17 -5.086 6.558 -0.793 1.00 3.49 H new ATOM 0 HB3 PHE A 17 -6.272 5.907 0.322 1.00 3.49 H new ATOM 0 HD1 PHE A 17 -2.898 6.825 -0.064 1.00 3.31 H new ATOM 0 HD2 PHE A 17 -5.378 3.967 1.894 1.00 3.50 H new ATOM 0 HE1 PHE A 17 -1.123 6.415 1.584 1.00 3.33 H new ATOM 0 HE2 PHE A 17 -3.605 3.553 3.541 1.00 3.56 H new ATOM 0 HZ PHE A 17 -1.473 4.778 3.390 1.00 3.33 H new ATOM 285 N PHE A 18 -6.565 4.982 -3.337 1.00 3.47 N ATOM 286 CA PHE A 18 -7.640 5.264 -4.280 1.00 3.96 C ATOM 287 C PHE A 18 -7.529 4.362 -5.509 1.00 3.55 C ATOM 288 O PHE A 18 -6.477 4.301 -6.143 1.00 2.91 O ATOM 289 CB PHE A 18 -7.602 6.734 -4.704 1.00 4.23 C ATOM 290 CG PHE A 18 -7.956 7.687 -3.598 1.00 4.89 C ATOM 291 CD1 PHE A 18 -7.118 7.844 -2.505 1.00 5.32 C ATOM 292 CD2 PHE A 18 -9.127 8.426 -3.651 1.00 5.32 C ATOM 293 CE1 PHE A 18 -7.441 8.721 -1.487 1.00 5.95 C ATOM 294 CE2 PHE A 18 -9.455 9.304 -2.636 1.00 5.93 C ATOM 295 CZ PHE A 18 -8.611 9.452 -1.553 1.00 6.17 C ATOM 0 H PHE A 18 -5.636 4.942 -3.756 1.00 3.47 H new ATOM 0 HA PHE A 18 -8.590 5.063 -3.786 1.00 3.96 H new ATOM 0 HB2 PHE A 18 -6.604 6.972 -5.072 1.00 4.23 H new ATOM 0 HB3 PHE A 18 -8.292 6.882 -5.535 1.00 4.23 H new ATOM 0 HD1 PHE A 18 -6.202 7.274 -2.448 1.00 5.32 H new ATOM 0 HD2 PHE A 18 -9.791 8.314 -4.495 1.00 5.32 H new ATOM 0 HE1 PHE A 18 -6.779 8.835 -0.641 1.00 5.95 H new ATOM 0 HE2 PHE A 18 -10.371 9.874 -2.689 1.00 5.93 H new ATOM 0 HZ PHE A 18 -8.865 10.138 -0.759 1.00 6.17 H new ATOM 305 N PRO A 19 -8.614 3.650 -5.866 1.00 4.05 N ATOM 306 CA PRO A 19 -8.615 2.753 -7.027 1.00 3.82 C ATOM 307 C PRO A 19 -8.302 3.490 -8.325 1.00 3.22 C ATOM 308 O PRO A 19 -8.845 4.565 -8.585 1.00 3.47 O ATOM 309 CB PRO A 19 -10.044 2.200 -7.063 1.00 4.70 C ATOM 310 CG PRO A 19 -10.579 2.412 -5.688 1.00 5.41 C ATOM 311 CD PRO A 19 -9.915 3.656 -5.174 1.00 5.00 C ATOM 0 HA PRO A 19 -7.851 1.981 -6.939 1.00 3.82 H new ATOM 0 HB2 PRO A 19 -10.649 2.720 -7.806 1.00 4.70 H new ATOM 0 HB3 PRO A 19 -10.051 1.143 -7.330 1.00 4.70 H new ATOM 0 HG2 PRO A 19 -11.663 2.526 -5.704 1.00 5.41 H new ATOM 0 HG3 PRO A 19 -10.358 1.558 -5.047 1.00 5.41 H new ATOM 0 HD2 PRO A 19 -10.493 4.549 -5.411 1.00 5.00 H new ATOM 0 HD3 PRO A 19 -9.796 3.631 -4.091 1.00 5.00 H new ATOM 319 N VAL A 20 -7.425 2.909 -9.140 1.00 2.75 N ATOM 320 CA VAL A 20 -7.048 3.511 -10.410 1.00 2.39 C ATOM 321 C VAL A 20 -8.238 3.592 -11.354 1.00 2.36 C ATOM 322 O VAL A 20 -9.179 2.804 -11.257 1.00 2.67 O ATOM 323 CB VAL A 20 -5.925 2.712 -11.097 1.00 2.54 C ATOM 324 CG1 VAL A 20 -5.553 3.339 -12.433 1.00 2.80 C ATOM 325 CG2 VAL A 20 -4.713 2.616 -10.189 1.00 2.90 C ATOM 0 H VAL A 20 -6.963 2.021 -8.941 1.00 2.75 H new ATOM 0 HA VAL A 20 -6.691 4.517 -10.188 1.00 2.39 H new ATOM 0 HB VAL A 20 -6.290 1.703 -11.291 1.00 2.54 H new ATOM 0 HG11 VAL A 20 -4.758 2.757 -12.899 1.00 2.80 H new ATOM 0 HG12 VAL A 20 -6.426 3.349 -13.086 1.00 2.80 H new ATOM 0 HG13 VAL A 20 -5.208 4.361 -12.272 1.00 2.80 H new ATOM 0 HG21 VAL A 20 -3.928 2.048 -10.689 1.00 2.90 H new ATOM 0 HG22 VAL A 20 -4.348 3.618 -9.962 1.00 2.90 H new ATOM 0 HG23 VAL A 20 -4.991 2.113 -9.263 1.00 2.90 H new ATOM 335 N GLY A 21 -8.187 4.552 -12.267 1.00 2.42 N ATOM 336 CA GLY A 21 -9.258 4.715 -13.225 1.00 2.52 C ATOM 337 C GLY A 21 -8.987 3.968 -14.516 1.00 2.65 C ATOM 338 O GLY A 21 -9.190 2.756 -14.593 1.00 3.01 O ATOM 0 H GLY A 21 -7.422 5.220 -12.360 1.00 2.42 H new ATOM 0 HA2 GLY A 21 -10.191 4.358 -12.789 1.00 2.52 H new ATOM 0 HA3 GLY A 21 -9.392 5.775 -13.441 1.00 2.52 H new ATOM 342 N ASN A 22 -8.527 4.690 -15.531 1.00 2.69 N ATOM 343 CA ASN A 22 -8.235 4.088 -16.826 1.00 3.11 C ATOM 344 C ASN A 22 -6.791 4.342 -17.257 1.00 3.00 C ATOM 345 O ASN A 22 -6.462 4.188 -18.433 1.00 3.47 O ATOM 346 CB ASN A 22 -9.193 4.635 -17.887 1.00 3.74 C ATOM 347 CG ASN A 22 -10.653 4.479 -17.500 1.00 3.98 C ATOM 348 OD1 ASN A 22 -11.483 5.330 -17.821 1.00 4.04 O ATOM 349 ND2 ASN A 22 -10.980 3.387 -16.814 1.00 4.46 N ATOM 0 H ASN A 22 -8.348 5.693 -15.482 1.00 2.69 H new ATOM 0 HA ASN A 22 -8.371 3.011 -16.726 1.00 3.11 H new ATOM 0 HB2 ASN A 22 -8.977 5.690 -18.055 1.00 3.74 H new ATOM 0 HB3 ASN A 22 -9.015 4.119 -18.831 1.00 3.74 H new ATOM 0 HD21 ASN A 22 -11.949 3.231 -16.535 1.00 4.46 H new ATOM 0 HD22 ASN A 22 -10.262 2.706 -16.567 1.00 4.46 H new ATOM 356 N SER A 23 -5.922 4.724 -16.318 1.00 2.51 N ATOM 357 CA SER A 23 -4.537 5.012 -16.665 1.00 2.53 C ATOM 358 C SER A 23 -3.607 3.851 -16.348 1.00 2.10 C ATOM 359 O SER A 23 -3.891 3.017 -15.488 1.00 1.90 O ATOM 360 CB SER A 23 -4.060 6.258 -15.917 1.00 2.85 C ATOM 361 OG SER A 23 -4.134 6.069 -14.515 1.00 2.71 O ATOM 0 H SER A 23 -6.151 4.838 -15.331 1.00 2.51 H new ATOM 0 HA SER A 23 -4.505 5.180 -17.741 1.00 2.53 H new ATOM 0 HB2 SER A 23 -3.033 6.487 -16.203 1.00 2.85 H new ATOM 0 HB3 SER A 23 -4.670 7.115 -16.205 1.00 2.85 H new ATOM 0 HG SER A 23 -3.822 6.878 -14.059 1.00 2.71 H new ATOM 367 N GLY A 24 -2.488 3.816 -17.063 1.00 2.24 N ATOM 368 CA GLY A 24 -1.486 2.794 -16.845 1.00 1.95 C ATOM 369 C GLY A 24 -0.462 3.240 -15.824 1.00 1.72 C ATOM 370 O GLY A 24 -0.092 2.473 -14.935 1.00 1.47 O ATOM 0 H GLY A 24 -2.257 4.486 -17.797 1.00 2.24 H new ATOM 0 HA2 GLY A 24 -1.967 1.877 -16.505 1.00 1.95 H new ATOM 0 HA3 GLY A 24 -0.988 2.563 -17.787 1.00 1.95 H new ATOM 374 N PRO A 25 0.018 4.492 -15.931 1.00 1.91 N ATOM 375 CA PRO A 25 0.975 5.056 -14.987 1.00 1.84 C ATOM 376 C PRO A 25 0.530 4.851 -13.556 1.00 1.53 C ATOM 377 O PRO A 25 1.350 4.814 -12.647 1.00 1.42 O ATOM 378 CB PRO A 25 1.021 6.539 -15.348 1.00 2.19 C ATOM 379 CG PRO A 25 0.667 6.575 -16.791 1.00 2.48 C ATOM 380 CD PRO A 25 -0.320 5.458 -16.998 1.00 2.31 C ATOM 0 HA PRO A 25 1.953 4.579 -15.053 1.00 1.84 H new ATOM 0 HB2 PRO A 25 0.315 7.116 -14.750 1.00 2.19 H new ATOM 0 HB3 PRO A 25 2.010 6.962 -15.170 1.00 2.19 H new ATOM 0 HG2 PRO A 25 0.232 7.537 -17.063 1.00 2.48 H new ATOM 0 HG3 PRO A 25 1.551 6.437 -17.414 1.00 2.48 H new ATOM 0 HD2 PRO A 25 -1.348 5.810 -16.909 1.00 2.31 H new ATOM 0 HD3 PRO A 25 -0.220 5.013 -17.988 1.00 2.31 H new ATOM 388 N ALA A 26 -0.775 4.736 -13.355 1.00 1.49 N ATOM 389 CA ALA A 26 -1.304 4.548 -12.009 1.00 1.32 C ATOM 390 C ALA A 26 -0.753 3.272 -11.404 1.00 1.06 C ATOM 391 O ALA A 26 -0.518 3.189 -10.202 1.00 0.93 O ATOM 392 CB ALA A 26 -2.823 4.491 -12.012 1.00 1.52 C ATOM 0 H ALA A 26 -1.479 4.769 -14.093 1.00 1.49 H new ATOM 0 HA ALA A 26 -0.993 5.403 -11.410 1.00 1.32 H new ATOM 0 HB1 ALA A 26 -3.184 4.350 -10.993 1.00 1.52 H new ATOM 0 HB2 ALA A 26 -3.221 5.423 -12.412 1.00 1.52 H new ATOM 0 HB3 ALA A 26 -3.155 3.659 -12.633 1.00 1.52 H new ATOM 398 N LEU A 27 -0.555 2.280 -12.248 1.00 1.12 N ATOM 399 CA LEU A 27 -0.016 1.004 -11.809 1.00 1.08 C ATOM 400 C LEU A 27 1.439 1.163 -11.434 1.00 1.01 C ATOM 401 O LEU A 27 1.903 0.606 -10.442 1.00 0.98 O ATOM 402 CB LEU A 27 -0.144 -0.031 -12.918 1.00 1.35 C ATOM 403 CG LEU A 27 -1.575 -0.369 -13.341 1.00 1.62 C ATOM 404 CD1 LEU A 27 -2.517 -0.300 -12.151 1.00 2.10 C ATOM 405 CD2 LEU A 27 -2.037 0.569 -14.442 1.00 2.05 C ATOM 0 H LEU A 27 -0.759 2.331 -13.246 1.00 1.12 H new ATOM 0 HA LEU A 27 -0.580 0.667 -10.940 1.00 1.08 H new ATOM 0 HB2 LEU A 27 0.399 0.329 -13.792 1.00 1.35 H new ATOM 0 HB3 LEU A 27 0.347 -0.949 -12.593 1.00 1.35 H new ATOM 0 HG LEU A 27 -1.588 -1.388 -13.727 1.00 1.62 H new ATOM 0 HD11 LEU A 27 -3.529 -0.544 -12.474 1.00 2.10 H new ATOM 0 HD12 LEU A 27 -2.197 -1.013 -11.392 1.00 2.10 H new ATOM 0 HD13 LEU A 27 -2.502 0.707 -11.733 1.00 2.10 H new ATOM 0 HD21 LEU A 27 -3.057 0.316 -14.732 1.00 2.05 H new ATOM 0 HD22 LEU A 27 -2.007 1.597 -14.081 1.00 2.05 H new ATOM 0 HD23 LEU A 27 -1.379 0.469 -15.305 1.00 2.05 H new ATOM 417 N ALA A 28 2.160 1.916 -12.246 1.00 1.16 N ATOM 418 CA ALA A 28 3.563 2.163 -11.983 1.00 1.33 C ATOM 419 C ALA A 28 3.699 3.050 -10.762 1.00 1.26 C ATOM 420 O ALA A 28 4.628 2.906 -9.966 1.00 1.31 O ATOM 421 CB ALA A 28 4.234 2.798 -13.192 1.00 1.68 C ATOM 0 H ALA A 28 1.798 2.364 -13.088 1.00 1.16 H new ATOM 0 HA ALA A 28 4.062 1.214 -11.789 1.00 1.33 H new ATOM 0 HB1 ALA A 28 5.287 2.975 -12.973 1.00 1.68 H new ATOM 0 HB2 ALA A 28 4.149 2.129 -14.048 1.00 1.68 H new ATOM 0 HB3 ALA A 28 3.747 3.746 -13.422 1.00 1.68 H new ATOM 427 N GLN A 29 2.747 3.961 -10.618 1.00 1.24 N ATOM 428 CA GLN A 29 2.743 4.885 -9.491 1.00 1.29 C ATOM 429 C GLN A 29 2.422 4.113 -8.221 1.00 1.03 C ATOM 430 O GLN A 29 3.135 4.187 -7.207 1.00 1.10 O ATOM 431 CB GLN A 29 1.690 5.977 -9.726 1.00 1.50 C ATOM 432 CG GLN A 29 1.846 7.182 -8.813 1.00 1.85 C ATOM 433 CD GLN A 29 3.106 7.974 -9.104 1.00 1.88 C ATOM 434 OE1 GLN A 29 3.580 8.013 -10.240 1.00 2.46 O ATOM 435 NE2 GLN A 29 3.656 8.610 -8.076 1.00 2.13 N ATOM 0 H GLN A 29 1.968 4.081 -11.266 1.00 1.24 H new ATOM 0 HA GLN A 29 3.721 5.356 -9.391 1.00 1.29 H new ATOM 0 HB2 GLN A 29 1.748 6.308 -10.763 1.00 1.50 H new ATOM 0 HB3 GLN A 29 0.698 5.549 -9.583 1.00 1.50 H new ATOM 0 HG2 GLN A 29 0.978 7.832 -8.924 1.00 1.85 H new ATOM 0 HG3 GLN A 29 1.863 6.848 -7.776 1.00 1.85 H new ATOM 0 HE21 GLN A 29 3.229 8.550 -7.152 1.00 2.13 H new ATOM 0 HE22 GLN A 29 4.505 9.158 -8.211 1.00 2.13 H new ATOM 444 N ILE A 30 1.349 3.341 -8.307 1.00 0.85 N ATOM 445 CA ILE A 30 0.925 2.494 -7.226 1.00 0.87 C ATOM 446 C ILE A 30 1.992 1.470 -6.872 1.00 0.85 C ATOM 447 O ILE A 30 2.252 1.197 -5.700 1.00 1.00 O ATOM 448 CB ILE A 30 -0.371 1.749 -7.604 1.00 1.07 C ATOM 449 CG1 ILE A 30 -1.564 2.694 -7.586 1.00 1.31 C ATOM 450 CG2 ILE A 30 -0.600 0.579 -6.675 1.00 1.39 C ATOM 451 CD1 ILE A 30 -2.867 2.041 -7.977 1.00 1.41 C ATOM 0 H ILE A 30 0.754 3.291 -9.134 1.00 0.85 H new ATOM 0 HA ILE A 30 0.749 3.135 -6.362 1.00 0.87 H new ATOM 0 HB ILE A 30 -0.261 1.365 -8.618 1.00 1.07 H new ATOM 0 HG12 ILE A 30 -1.666 3.116 -6.586 1.00 1.31 H new ATOM 0 HG13 ILE A 30 -1.367 3.525 -8.264 1.00 1.31 H new ATOM 0 HG21 ILE A 30 -1.519 0.065 -6.957 1.00 1.39 H new ATOM 0 HG22 ILE A 30 0.239 -0.113 -6.747 1.00 1.39 H new ATOM 0 HG23 ILE A 30 -0.686 0.940 -5.650 1.00 1.39 H new ATOM 0 HD11 ILE A 30 -3.669 2.778 -7.940 1.00 1.41 H new ATOM 0 HD12 ILE A 30 -2.786 1.644 -8.989 1.00 1.41 H new ATOM 0 HD13 ILE A 30 -3.089 1.229 -7.285 1.00 1.41 H new ATOM 463 N ALA A 31 2.601 0.914 -7.896 1.00 0.86 N ATOM 464 CA ALA A 31 3.629 -0.095 -7.723 1.00 1.12 C ATOM 465 C ALA A 31 4.802 0.464 -6.939 1.00 1.15 C ATOM 466 O ALA A 31 5.457 -0.251 -6.187 1.00 1.34 O ATOM 467 CB ALA A 31 4.093 -0.616 -9.075 1.00 1.36 C ATOM 0 H ALA A 31 2.401 1.145 -8.869 1.00 0.86 H new ATOM 0 HA ALA A 31 3.204 -0.925 -7.158 1.00 1.12 H new ATOM 0 HB1 ALA A 31 4.864 -1.372 -8.928 1.00 1.36 H new ATOM 0 HB2 ALA A 31 3.248 -1.057 -9.604 1.00 1.36 H new ATOM 0 HB3 ALA A 31 4.499 0.207 -9.662 1.00 1.36 H new ATOM 473 N ASP A 32 5.045 1.755 -7.097 1.00 1.13 N ATOM 474 CA ASP A 32 6.168 2.390 -6.428 1.00 1.35 C ATOM 475 C ASP A 32 5.883 2.494 -4.956 1.00 1.35 C ATOM 476 O ASP A 32 6.743 2.225 -4.115 1.00 1.51 O ATOM 477 CB ASP A 32 6.456 3.772 -7.019 1.00 1.57 C ATOM 478 CG ASP A 32 6.939 3.702 -8.454 1.00 1.77 C ATOM 479 OD1 ASP A 32 6.410 4.456 -9.297 1.00 1.97 O ATOM 480 OD2 ASP A 32 7.848 2.892 -8.736 1.00 2.21 O1- ATOM 0 H ASP A 32 4.485 2.379 -7.678 1.00 1.13 H new ATOM 0 HA ASP A 32 7.056 1.776 -6.580 1.00 1.35 H new ATOM 0 HB2 ASP A 32 5.552 4.379 -6.973 1.00 1.57 H new ATOM 0 HB3 ASP A 32 7.208 4.274 -6.410 1.00 1.57 H new ATOM 485 N ALA A 33 4.662 2.877 -4.648 1.00 1.25 N ATOM 486 CA ALA A 33 4.254 2.987 -3.268 1.00 1.40 C ATOM 487 C ALA A 33 4.196 1.601 -2.648 1.00 1.47 C ATOM 488 O ALA A 33 4.493 1.422 -1.473 1.00 1.68 O ATOM 489 CB ALA A 33 2.923 3.695 -3.166 1.00 1.46 C ATOM 0 H ALA A 33 3.942 3.115 -5.330 1.00 1.25 H new ATOM 0 HA ALA A 33 4.983 3.582 -2.718 1.00 1.40 H new ATOM 0 HB1 ALA A 33 2.630 3.770 -2.119 1.00 1.46 H new ATOM 0 HB2 ALA A 33 3.009 4.695 -3.591 1.00 1.46 H new ATOM 0 HB3 ALA A 33 2.168 3.132 -3.715 1.00 1.46 H new ATOM 495 N LYS A 34 3.800 0.623 -3.457 1.00 1.40 N ATOM 496 CA LYS A 34 3.699 -0.759 -3.006 1.00 1.66 C ATOM 497 C LYS A 34 5.043 -1.288 -2.502 1.00 1.71 C ATOM 498 O LYS A 34 5.107 -1.920 -1.450 1.00 2.01 O ATOM 499 CB LYS A 34 3.188 -1.649 -4.143 1.00 1.75 C ATOM 500 CG LYS A 34 2.654 -2.996 -3.676 1.00 1.91 C ATOM 501 CD LYS A 34 3.549 -4.148 -4.110 1.00 2.07 C ATOM 502 CE LYS A 34 4.888 -4.126 -3.393 1.00 2.56 C ATOM 503 NZ LYS A 34 5.625 -5.410 -3.556 1.00 2.85 N1+ ATOM 0 H LYS A 34 3.543 0.765 -4.434 1.00 1.40 H new ATOM 0 HA LYS A 34 2.993 -0.784 -2.176 1.00 1.66 H new ATOM 0 HB2 LYS A 34 2.398 -1.121 -4.678 1.00 1.75 H new ATOM 0 HB3 LYS A 34 3.998 -1.816 -4.853 1.00 1.75 H new ATOM 0 HG2 LYS A 34 2.567 -2.994 -2.589 1.00 1.91 H new ATOM 0 HG3 LYS A 34 1.651 -3.146 -4.076 1.00 1.91 H new ATOM 0 HD2 LYS A 34 3.046 -5.094 -3.910 1.00 2.07 H new ATOM 0 HD3 LYS A 34 3.713 -4.095 -5.186 1.00 2.07 H new ATOM 0 HE2 LYS A 34 5.494 -3.307 -3.781 1.00 2.56 H new ATOM 0 HE3 LYS A 34 4.729 -3.930 -2.333 1.00 2.56 H new ATOM 0 HZ1 LYS A 34 6.283 -5.536 -2.761 1.00 2.85 H new ATOM 0 HZ2 LYS A 34 4.948 -6.199 -3.573 1.00 2.85 H new ATOM 0 HZ3 LYS A 34 6.159 -5.393 -4.448 1.00 2.85 H new ATOM 517 N LEU A 35 6.121 -1.028 -3.246 1.00 1.51 N ATOM 518 CA LEU A 35 7.443 -1.516 -2.846 1.00 1.62 C ATOM 519 C LEU A 35 7.975 -0.751 -1.647 1.00 1.70 C ATOM 520 O LEU A 35 8.515 -1.335 -0.708 1.00 1.88 O ATOM 521 CB LEU A 35 8.442 -1.401 -4.001 1.00 1.54 C ATOM 522 CG LEU A 35 8.330 -2.487 -5.069 1.00 1.68 C ATOM 523 CD1 LEU A 35 8.365 -3.866 -4.433 1.00 2.31 C ATOM 524 CD2 LEU A 35 7.060 -2.300 -5.875 1.00 1.65 C ATOM 0 H LEU A 35 6.107 -0.492 -4.114 1.00 1.51 H new ATOM 0 HA LEU A 35 7.328 -2.565 -2.573 1.00 1.62 H new ATOM 0 HB2 LEU A 35 8.311 -0.430 -4.478 1.00 1.54 H new ATOM 0 HB3 LEU A 35 9.451 -1.421 -3.590 1.00 1.54 H new ATOM 0 HG LEU A 35 9.182 -2.403 -5.743 1.00 1.68 H new ATOM 0 HD11 LEU A 35 8.284 -4.627 -5.209 1.00 2.31 H new ATOM 0 HD12 LEU A 35 9.304 -3.995 -3.895 1.00 2.31 H new ATOM 0 HD13 LEU A 35 7.532 -3.967 -3.738 1.00 2.31 H new ATOM 0 HD21 LEU A 35 6.992 -3.080 -6.633 1.00 1.65 H new ATOM 0 HD22 LEU A 35 6.196 -2.361 -5.213 1.00 1.65 H new ATOM 0 HD23 LEU A 35 7.077 -1.324 -6.360 1.00 1.65 H new ATOM 536 N VAL A 36 7.816 0.559 -1.689 1.00 1.67 N ATOM 537 CA VAL A 36 8.292 1.422 -0.610 1.00 1.92 C ATOM 538 C VAL A 36 7.476 1.234 0.673 1.00 2.27 C ATOM 539 O VAL A 36 8.017 1.291 1.778 1.00 2.56 O ATOM 540 CB VAL A 36 8.254 2.905 -1.028 1.00 2.08 C ATOM 541 CG1 VAL A 36 8.804 3.791 0.078 1.00 2.44 C ATOM 542 CG2 VAL A 36 9.030 3.114 -2.319 1.00 1.96 C ATOM 0 H VAL A 36 7.362 1.054 -2.456 1.00 1.67 H new ATOM 0 HA VAL A 36 9.323 1.131 -0.409 1.00 1.92 H new ATOM 0 HB VAL A 36 7.215 3.185 -1.202 1.00 2.08 H new ATOM 0 HG11 VAL A 36 8.768 4.833 -0.239 1.00 2.44 H new ATOM 0 HG12 VAL A 36 8.203 3.664 0.978 1.00 2.44 H new ATOM 0 HG13 VAL A 36 9.836 3.512 0.288 1.00 2.44 H new ATOM 0 HG21 VAL A 36 8.993 4.167 -2.600 1.00 1.96 H new ATOM 0 HG22 VAL A 36 10.068 2.814 -2.172 1.00 1.96 H new ATOM 0 HG23 VAL A 36 8.587 2.511 -3.112 1.00 1.96 H new ATOM 552 N CYS A 37 6.176 1.010 0.516 1.00 2.30 N ATOM 553 CA CYS A 37 5.271 0.824 1.652 1.00 2.78 C ATOM 554 C CYS A 37 5.348 -0.599 2.208 1.00 3.05 C ATOM 555 O CYS A 37 5.113 -0.821 3.395 1.00 3.55 O ATOM 556 CB CYS A 37 3.837 1.152 1.215 1.00 2.92 C ATOM 557 SG CYS A 37 2.526 0.712 2.409 1.00 2.70 S ATOM 0 H CYS A 37 5.719 0.952 -0.394 1.00 2.30 H new ATOM 0 HA CYS A 37 5.576 1.500 2.451 1.00 2.78 H new ATOM 0 HB2 CYS A 37 3.774 2.221 1.012 1.00 2.92 H new ATOM 0 HB3 CYS A 37 3.636 0.636 0.276 1.00 2.92 H new ATOM 562 N ASN A 38 5.676 -1.557 1.347 1.00 2.91 N ATOM 563 CA ASN A 38 5.764 -2.956 1.760 1.00 3.45 C ATOM 564 C ASN A 38 7.091 -3.279 2.445 1.00 3.36 C ATOM 565 O ASN A 38 7.148 -4.154 3.309 1.00 3.83 O ATOM 566 CB ASN A 38 5.563 -3.880 0.558 1.00 3.70 C ATOM 567 CG ASN A 38 4.124 -3.904 0.081 1.00 3.92 C ATOM 568 OD1 ASN A 38 3.397 -2.919 0.214 1.00 4.18 O ATOM 569 ND2 ASN A 38 3.704 -5.032 -0.479 1.00 4.10 N ATOM 0 H ASN A 38 5.885 -1.393 0.362 1.00 2.91 H new ATOM 0 HA ASN A 38 4.970 -3.122 2.488 1.00 3.45 H new ATOM 0 HB2 ASN A 38 6.208 -3.555 -0.258 1.00 3.70 H new ATOM 0 HB3 ASN A 38 5.871 -4.891 0.825 1.00 3.70 H new ATOM 0 HD21 ASN A 38 2.745 -5.106 -0.819 1.00 4.10 H new ATOM 0 HD22 ASN A 38 4.340 -5.824 -0.569 1.00 4.10 H new ATOM 576 N ARG A 39 8.158 -2.579 2.068 1.00 2.85 N ATOM 577 CA ARG A 39 9.470 -2.834 2.661 1.00 2.71 C ATOM 578 C ARG A 39 9.678 -2.034 3.948 1.00 2.32 C ATOM 579 O ARG A 39 10.677 -2.217 4.643 1.00 2.32 O ATOM 580 CB ARG A 39 10.575 -2.498 1.659 1.00 2.85 C ATOM 581 CG ARG A 39 10.533 -3.347 0.399 1.00 3.52 C ATOM 582 CD ARG A 39 11.641 -2.964 -0.568 1.00 4.09 C ATOM 583 NE ARG A 39 11.543 -1.567 -0.987 1.00 4.53 N ATOM 584 CZ ARG A 39 12.392 -0.985 -1.831 1.00 5.23 C ATOM 585 NH1 ARG A 39 13.402 -1.674 -2.348 1.00 5.50 N1+ ATOM 586 NH2 ARG A 39 12.230 0.289 -2.160 1.00 5.96 N ATOM 0 H ARG A 39 8.143 -1.840 1.365 1.00 2.85 H new ATOM 0 HA ARG A 39 9.515 -3.893 2.914 1.00 2.71 H new ATOM 0 HB2 ARG A 39 10.495 -1.447 1.382 1.00 2.85 H new ATOM 0 HB3 ARG A 39 11.544 -2.627 2.142 1.00 2.85 H new ATOM 0 HG2 ARG A 39 10.629 -4.400 0.665 1.00 3.52 H new ATOM 0 HG3 ARG A 39 9.566 -3.228 -0.089 1.00 3.52 H new ATOM 0 HD2 ARG A 39 12.609 -3.134 -0.096 1.00 4.09 H new ATOM 0 HD3 ARG A 39 11.596 -3.610 -1.445 1.00 4.09 H new ATOM 0 HE ARG A 39 10.779 -1.005 -0.611 1.00 4.53 H new ATOM 0 HH11 ARG A 39 13.531 -2.655 -2.099 1.00 5.50 H new ATOM 0 HH12 ARG A 39 14.049 -1.223 -2.994 1.00 5.50 H new ATOM 0 HH21 ARG A 39 11.455 0.823 -1.766 1.00 5.96 H new ATOM 0 HH22 ARG A 39 12.880 0.735 -2.807 1.00 5.96 H new ATOM 600 N CYS A 40 8.736 -1.151 4.262 1.00 2.21 N ATOM 601 CA CYS A 40 8.818 -0.346 5.476 1.00 2.26 C ATOM 602 C CYS A 40 8.441 -1.182 6.701 1.00 2.61 C ATOM 603 O CYS A 40 7.682 -2.145 6.592 1.00 2.77 O ATOM 604 CB CYS A 40 7.925 0.897 5.344 1.00 2.34 C ATOM 605 SG CYS A 40 6.964 1.336 6.833 1.00 1.86 S ATOM 0 H CYS A 40 7.908 -0.974 3.694 1.00 2.21 H new ATOM 0 HA CYS A 40 9.846 -0.010 5.613 1.00 2.26 H new ATOM 0 HB2 CYS A 40 8.552 1.747 5.074 1.00 2.34 H new ATOM 0 HB3 CYS A 40 7.231 0.738 4.519 1.00 2.34 H new ATOM 610 N PRO A 41 8.979 -0.827 7.882 1.00 2.99 N ATOM 611 CA PRO A 41 8.690 -1.540 9.134 1.00 3.58 C ATOM 612 C PRO A 41 7.191 -1.714 9.377 1.00 3.72 C ATOM 613 O PRO A 41 6.375 -1.439 8.497 1.00 4.42 O ATOM 614 CB PRO A 41 9.312 -0.637 10.199 1.00 4.16 C ATOM 615 CG PRO A 41 10.421 0.056 9.488 1.00 3.79 C ATOM 616 CD PRO A 41 9.920 0.290 8.090 1.00 3.10 C ATOM 0 HA PRO A 41 9.088 -2.555 9.130 1.00 3.58 H new ATOM 0 HB2 PRO A 41 8.585 0.074 10.592 1.00 4.16 H new ATOM 0 HB3 PRO A 41 9.682 -1.216 11.045 1.00 4.16 H new ATOM 0 HG2 PRO A 41 10.673 0.997 9.977 1.00 3.79 H new ATOM 0 HG3 PRO A 41 11.325 -0.553 9.484 1.00 3.79 H new ATOM 0 HD2 PRO A 41 9.426 1.257 7.995 1.00 3.10 H new ATOM 0 HD3 PRO A 41 10.732 0.274 7.363 1.00 3.10 H new ATOM 624 N VAL A 42 6.831 -2.164 10.577 1.00 3.42 N ATOM 625 CA VAL A 42 5.428 -2.388 10.916 1.00 3.71 C ATOM 626 C VAL A 42 4.950 -1.475 12.046 1.00 3.72 C ATOM 627 O VAL A 42 5.704 -1.149 12.963 1.00 4.29 O ATOM 628 CB VAL A 42 5.183 -3.856 11.320 1.00 4.48 C ATOM 629 CG1 VAL A 42 5.992 -4.214 12.557 1.00 4.82 C ATOM 630 CG2 VAL A 42 3.701 -4.110 11.550 1.00 5.23 C ATOM 0 H VAL A 42 7.488 -2.380 11.327 1.00 3.42 H new ATOM 0 HA VAL A 42 4.857 -2.153 10.018 1.00 3.71 H new ATOM 0 HB VAL A 42 5.513 -4.496 10.502 1.00 4.48 H new ATOM 0 HG11 VAL A 42 5.805 -5.254 12.826 1.00 4.82 H new ATOM 0 HG12 VAL A 42 7.053 -4.078 12.350 1.00 4.82 H new ATOM 0 HG13 VAL A 42 5.698 -3.567 13.384 1.00 4.82 H new ATOM 0 HG21 VAL A 42 3.550 -5.151 11.834 1.00 5.23 H new ATOM 0 HG22 VAL A 42 3.340 -3.460 12.347 1.00 5.23 H new ATOM 0 HG23 VAL A 42 3.149 -3.900 10.634 1.00 5.23 H new ATOM 640 N THR A 43 3.685 -1.070 11.959 1.00 3.43 N ATOM 641 CA THR A 43 3.067 -0.204 12.962 1.00 3.73 C ATOM 642 C THR A 43 1.698 -0.717 13.356 1.00 3.66 C ATOM 643 O THR A 43 1.149 -1.614 12.716 1.00 3.29 O ATOM 644 CB THR A 43 2.869 1.228 12.447 1.00 3.96 C ATOM 645 OG1 THR A 43 2.011 1.222 11.299 1.00 3.69 O ATOM 646 CG2 THR A 43 4.185 1.869 12.091 1.00 4.50 C ATOM 0 H THR A 43 3.061 -1.331 11.195 1.00 3.43 H new ATOM 0 HA THR A 43 3.749 -0.206 13.812 1.00 3.73 H new ATOM 0 HB THR A 43 2.409 1.810 13.246 1.00 3.96 H new ATOM 0 HG1 THR A 43 2.555 1.211 10.484 1.00 3.69 H new ATOM 0 HG21 THR A 43 4.010 2.882 11.730 1.00 4.50 H new ATOM 0 HG22 THR A 43 4.823 1.904 12.974 1.00 4.50 H new ATOM 0 HG23 THR A 43 4.675 1.285 11.312 1.00 4.50 H new ATOM 654 N THR A 44 1.140 -0.130 14.407 1.00 4.35 N ATOM 655 CA THR A 44 -0.189 -0.500 14.853 1.00 4.63 C ATOM 656 C THR A 44 -1.176 -0.309 13.707 1.00 3.94 C ATOM 657 O THR A 44 -2.196 -0.993 13.628 1.00 4.00 O ATOM 658 CB THR A 44 -0.639 0.343 16.063 1.00 5.70 C ATOM 659 OG1 THR A 44 0.313 0.221 17.126 1.00 6.41 O ATOM 660 CG2 THR A 44 -2.010 -0.100 16.553 1.00 6.27 C ATOM 0 H THR A 44 1.587 0.600 14.961 1.00 4.35 H new ATOM 0 HA THR A 44 -0.163 -1.545 15.162 1.00 4.63 H new ATOM 0 HB THR A 44 -0.702 1.385 15.748 1.00 5.70 H new ATOM 0 HG1 THR A 44 0.021 0.761 17.890 1.00 6.41 H new ATOM 0 HG21 THR A 44 -2.306 0.509 17.407 1.00 6.27 H new ATOM 0 HG22 THR A 44 -2.739 0.020 15.752 1.00 6.27 H new ATOM 0 HG23 THR A 44 -1.969 -1.147 16.852 1.00 6.27 H new ATOM 668 N GLU A 45 -0.858 0.635 12.815 1.00 3.59 N ATOM 669 CA GLU A 45 -1.708 0.909 11.662 1.00 3.30 C ATOM 670 C GLU A 45 -1.672 -0.259 10.689 1.00 2.69 C ATOM 671 O GLU A 45 -2.678 -0.606 10.070 1.00 2.95 O ATOM 672 CB GLU A 45 -1.261 2.188 10.951 1.00 3.58 C ATOM 673 CG GLU A 45 -1.659 3.460 11.681 1.00 3.98 C ATOM 674 CD GLU A 45 -1.328 4.712 10.893 1.00 4.30 C ATOM 675 OE1 GLU A 45 -2.251 5.290 10.282 1.00 4.58 O ATOM 676 OE2 GLU A 45 -0.146 5.114 10.885 1.00 4.71 O1- ATOM 0 H GLU A 45 -0.022 1.217 12.872 1.00 3.59 H new ATOM 0 HA GLU A 45 -2.729 1.045 12.019 1.00 3.30 H new ATOM 0 HB2 GLU A 45 -0.177 2.170 10.835 1.00 3.58 H new ATOM 0 HB3 GLU A 45 -1.689 2.205 9.949 1.00 3.58 H new ATOM 0 HG2 GLU A 45 -2.729 3.437 11.887 1.00 3.98 H new ATOM 0 HG3 GLU A 45 -1.150 3.496 12.644 1.00 3.98 H new ATOM 683 N CYS A 46 -0.496 -0.861 10.565 1.00 2.29 N ATOM 684 CA CYS A 46 -0.297 -1.987 9.667 1.00 2.34 C ATOM 685 C CYS A 46 -1.056 -3.222 10.149 1.00 2.72 C ATOM 686 O CYS A 46 -1.714 -3.901 9.361 1.00 3.24 O ATOM 687 CB CYS A 46 1.197 -2.291 9.558 1.00 2.42 C ATOM 688 SG CYS A 46 1.830 -2.334 7.853 1.00 2.25 S ATOM 0 H CYS A 46 0.339 -0.584 11.080 1.00 2.29 H new ATOM 0 HA CYS A 46 -0.689 -1.722 8.685 1.00 2.34 H new ATOM 0 HB2 CYS A 46 1.751 -1.539 10.120 1.00 2.42 H new ATOM 0 HB3 CYS A 46 1.396 -3.253 10.031 1.00 2.42 H new ATOM 693 N LEU A 47 -0.963 -3.509 11.445 1.00 2.97 N ATOM 694 CA LEU A 47 -1.653 -4.662 12.018 1.00 3.78 C ATOM 695 C LEU A 47 -3.161 -4.450 11.998 1.00 4.19 C ATOM 696 O LEU A 47 -3.920 -5.331 11.594 1.00 4.73 O ATOM 697 CB LEU A 47 -1.190 -4.920 13.455 1.00 4.40 C ATOM 698 CG LEU A 47 0.255 -5.400 13.602 1.00 4.55 C ATOM 699 CD1 LEU A 47 0.528 -6.573 12.674 1.00 4.85 C ATOM 700 CD2 LEU A 47 1.222 -4.261 13.330 1.00 5.05 C ATOM 0 H LEU A 47 -0.420 -2.963 12.115 1.00 2.97 H new ATOM 0 HA LEU A 47 -1.406 -5.531 11.409 1.00 3.78 H new ATOM 0 HB2 LEU A 47 -1.310 -4.001 14.028 1.00 4.40 H new ATOM 0 HB3 LEU A 47 -1.849 -5.663 13.903 1.00 4.40 H new ATOM 0 HG LEU A 47 0.404 -5.738 14.627 1.00 4.55 H new ATOM 0 HD11 LEU A 47 1.561 -6.899 12.794 1.00 4.85 H new ATOM 0 HD12 LEU A 47 -0.143 -7.396 12.920 1.00 4.85 H new ATOM 0 HD13 LEU A 47 0.362 -6.266 11.641 1.00 4.85 H new ATOM 0 HD21 LEU A 47 2.246 -4.619 13.439 1.00 5.05 H new ATOM 0 HD22 LEU A 47 1.073 -3.891 12.316 1.00 5.05 H new ATOM 0 HD23 LEU A 47 1.043 -3.454 14.040 1.00 5.05 H new ATOM 712 N SER A 48 -3.584 -3.272 12.437 1.00 4.20 N ATOM 713 CA SER A 48 -5.001 -2.933 12.479 1.00 4.87 C ATOM 714 C SER A 48 -5.612 -2.962 11.085 1.00 4.81 C ATOM 715 O SER A 48 -6.771 -3.336 10.908 1.00 5.48 O ATOM 716 CB SER A 48 -5.201 -1.553 13.109 1.00 5.23 C ATOM 717 OG SER A 48 -6.575 -1.208 13.157 1.00 5.85 O ATOM 0 H SER A 48 -2.965 -2.533 12.770 1.00 4.20 H new ATOM 0 HA SER A 48 -5.507 -3.680 13.091 1.00 4.87 H new ATOM 0 HB2 SER A 48 -4.786 -1.546 14.117 1.00 5.23 H new ATOM 0 HB3 SER A 48 -4.655 -0.805 12.534 1.00 5.23 H new ATOM 0 HG SER A 48 -6.676 -0.323 13.565 1.00 5.85 H new ATOM 723 N TRP A 49 -4.820 -2.568 10.101 1.00 4.23 N ATOM 724 CA TRP A 49 -5.274 -2.544 8.715 1.00 4.59 C ATOM 725 C TRP A 49 -5.489 -3.960 8.193 1.00 4.95 C ATOM 726 O TRP A 49 -6.504 -4.254 7.561 1.00 5.71 O ATOM 727 CB TRP A 49 -4.260 -1.811 7.835 1.00 4.34 C ATOM 728 CG TRP A 49 -4.694 -1.688 6.407 1.00 5.19 C ATOM 729 CD1 TRP A 49 -4.368 -2.523 5.377 1.00 5.74 C ATOM 730 CD2 TRP A 49 -5.535 -0.671 5.850 1.00 5.86 C ATOM 731 NE1 TRP A 49 -4.955 -2.087 4.213 1.00 6.60 N ATOM 732 CE2 TRP A 49 -5.676 -0.952 4.478 1.00 6.66 C ATOM 733 CE3 TRP A 49 -6.182 0.449 6.379 1.00 6.10 C ATOM 734 CZ2 TRP A 49 -6.439 -0.153 3.630 1.00 7.52 C ATOM 735 CZ3 TRP A 49 -6.938 1.241 5.536 1.00 7.03 C ATOM 736 CH2 TRP A 49 -7.061 0.937 4.174 1.00 7.67 C ATOM 0 H TRP A 49 -3.857 -2.259 10.234 1.00 4.23 H new ATOM 0 HA TRP A 49 -6.225 -2.012 8.678 1.00 4.59 H new ATOM 0 HB2 TRP A 49 -4.089 -0.815 8.243 1.00 4.34 H new ATOM 0 HB3 TRP A 49 -3.307 -2.339 7.874 1.00 4.34 H new ATOM 0 HD1 TRP A 49 -3.741 -3.398 5.464 1.00 5.74 H new ATOM 0 HE1 TRP A 49 -4.868 -2.535 3.301 1.00 6.60 H new ATOM 0 HE3 TRP A 49 -6.093 0.691 7.428 1.00 6.10 H new ATOM 0 HZ2 TRP A 49 -6.536 -0.386 2.580 1.00 7.52 H new ATOM 0 HZ3 TRP A 49 -7.443 2.109 5.934 1.00 7.03 H new ATOM 0 HH2 TRP A 49 -7.659 1.576 3.541 1.00 7.67 H new ATOM 747 N ALA A 50 -4.525 -4.834 8.463 1.00 4.62 N ATOM 748 CA ALA A 50 -4.606 -6.222 8.025 1.00 5.25 C ATOM 749 C ALA A 50 -5.830 -6.910 8.616 1.00 5.86 C ATOM 750 O ALA A 50 -6.484 -7.713 7.951 1.00 6.61 O ATOM 751 CB ALA A 50 -3.338 -6.968 8.414 1.00 5.08 C ATOM 0 H ALA A 50 -3.678 -4.605 8.983 1.00 4.62 H new ATOM 0 HA ALA A 50 -4.704 -6.234 6.939 1.00 5.25 H new ATOM 0 HB1 ALA A 50 -3.409 -8.004 8.082 1.00 5.08 H new ATOM 0 HB2 ALA A 50 -2.478 -6.494 7.942 1.00 5.08 H new ATOM 0 HB3 ALA A 50 -3.218 -6.941 9.497 1.00 5.08 H new ATOM 757 N LEU A 51 -6.136 -6.589 9.869 1.00 5.70 N ATOM 758 CA LEU A 51 -7.284 -7.178 10.547 1.00 6.44 C ATOM 759 C LEU A 51 -8.588 -6.669 9.949 1.00 6.99 C ATOM 760 O LEU A 51 -9.584 -7.390 9.891 1.00 7.73 O ATOM 761 CB LEU A 51 -7.237 -6.869 12.045 1.00 6.49 C ATOM 762 CG LEU A 51 -6.037 -7.455 12.790 1.00 6.39 C ATOM 763 CD1 LEU A 51 -6.087 -7.079 14.262 1.00 6.17 C ATOM 764 CD2 LEU A 51 -5.996 -8.966 12.625 1.00 6.43 C ATOM 0 H LEU A 51 -5.606 -5.926 10.434 1.00 5.70 H new ATOM 0 HA LEU A 51 -7.240 -8.258 10.408 1.00 6.44 H new ATOM 0 HB2 LEU A 51 -7.234 -5.787 12.177 1.00 6.49 H new ATOM 0 HB3 LEU A 51 -8.150 -7.244 12.507 1.00 6.49 H new ATOM 0 HG LEU A 51 -5.126 -7.037 12.361 1.00 6.39 H new ATOM 0 HD11 LEU A 51 -5.225 -7.505 14.776 1.00 6.17 H new ATOM 0 HD12 LEU A 51 -6.069 -5.994 14.361 1.00 6.17 H new ATOM 0 HD13 LEU A 51 -7.003 -7.468 14.706 1.00 6.17 H new ATOM 0 HD21 LEU A 51 -5.136 -9.367 13.161 1.00 6.43 H new ATOM 0 HD22 LEU A 51 -6.910 -9.401 13.028 1.00 6.43 H new ATOM 0 HD23 LEU A 51 -5.912 -9.214 11.567 1.00 6.43 H new ATOM 776 N ASN A 52 -8.570 -5.421 9.507 1.00 6.71 N ATOM 777 CA ASN A 52 -9.747 -4.801 8.909 1.00 7.39 C ATOM 778 C ASN A 52 -10.034 -5.391 7.534 1.00 7.94 C ATOM 779 O ASN A 52 -11.186 -5.464 7.105 1.00 8.70 O ATOM 780 CB ASN A 52 -9.556 -3.286 8.798 1.00 7.10 C ATOM 781 CG ASN A 52 -9.296 -2.623 10.140 1.00 7.03 C ATOM 782 OD1 ASN A 52 -8.533 -1.661 10.228 1.00 7.08 O ATOM 783 ND2 ASN A 52 -9.936 -3.125 11.192 1.00 7.21 N ATOM 0 H ASN A 52 -7.751 -4.814 9.551 1.00 6.71 H new ATOM 0 HA ASN A 52 -10.600 -5.004 9.557 1.00 7.39 H new ATOM 0 HB2 ASN A 52 -8.722 -3.078 8.128 1.00 7.10 H new ATOM 0 HB3 ASN A 52 -10.445 -2.845 8.347 1.00 7.10 H new ATOM 0 HD21 ASN A 52 -9.803 -2.711 12.115 1.00 7.21 H new ATOM 0 HD22 ASN A 52 -10.560 -3.924 11.076 1.00 7.21 H new ATOM 790 N THR A 53 -8.979 -5.809 6.851 1.00 7.71 N ATOM 791 CA THR A 53 -9.111 -6.392 5.521 1.00 8.40 C ATOM 792 C THR A 53 -8.946 -7.910 5.556 1.00 8.70 C ATOM 793 O THR A 53 -9.077 -8.581 4.532 1.00 9.31 O ATOM 794 CB THR A 53 -8.071 -5.801 4.554 1.00 8.44 C ATOM 795 OG1 THR A 53 -6.757 -6.240 4.919 1.00 7.93 O ATOM 796 CG2 THR A 53 -8.124 -4.283 4.581 1.00 8.38 C ATOM 0 H THR A 53 -8.020 -5.756 7.195 1.00 7.71 H new ATOM 0 HA THR A 53 -10.114 -6.151 5.170 1.00 8.40 H new ATOM 0 HB THR A 53 -8.302 -6.146 3.546 1.00 8.44 H new ATOM 0 HG1 THR A 53 -6.475 -5.782 5.738 1.00 7.93 H new ATOM 0 HG21 THR A 53 -7.382 -3.881 3.891 1.00 8.38 H new ATOM 0 HG22 THR A 53 -9.117 -3.948 4.281 1.00 8.38 H new ATOM 0 HG23 THR A 53 -7.911 -3.929 5.590 1.00 8.38 H new ATOM 804 N GLY A 54 -8.659 -8.445 6.738 1.00 8.39 N ATOM 805 CA GLY A 54 -8.492 -9.880 6.881 1.00 8.75 C ATOM 806 C GLY A 54 -7.314 -10.417 6.090 1.00 8.83 C ATOM 807 O GLY A 54 -7.348 -11.551 5.613 1.00 9.34 O ATOM 0 H GLY A 54 -8.539 -7.911 7.599 1.00 8.39 H new ATOM 0 HA2 GLY A 54 -8.356 -10.122 7.935 1.00 8.75 H new ATOM 0 HA3 GLY A 54 -9.403 -10.382 6.553 1.00 8.75 H new ATOM 811 N GLN A 55 -6.271 -9.605 5.950 1.00 8.43 N ATOM 812 CA GLN A 55 -5.083 -10.017 5.208 1.00 8.55 C ATOM 813 C GLN A 55 -4.014 -10.564 6.148 1.00 7.96 C ATOM 814 O GLN A 55 -3.730 -9.977 7.191 1.00 7.58 O ATOM 815 CB GLN A 55 -4.522 -8.841 4.406 1.00 8.86 C ATOM 816 CG GLN A 55 -5.424 -8.399 3.264 1.00 9.52 C ATOM 817 CD GLN A 55 -5.747 -9.520 2.291 1.00 10.46 C ATOM 818 OE1 GLN A 55 -6.834 -9.557 1.713 1.00 10.94 O ATOM 819 NE2 GLN A 55 -4.805 -10.438 2.094 1.00 10.88 N ATOM 0 H GLN A 55 -6.223 -8.663 6.338 1.00 8.43 H new ATOM 0 HA GLN A 55 -5.374 -10.810 4.520 1.00 8.55 H new ATOM 0 HB2 GLN A 55 -4.360 -7.998 5.078 1.00 8.86 H new ATOM 0 HB3 GLN A 55 -3.548 -9.118 4.003 1.00 8.86 H new ATOM 0 HG2 GLN A 55 -6.353 -8.004 3.675 1.00 9.52 H new ATOM 0 HG3 GLN A 55 -4.943 -7.584 2.723 1.00 9.52 H new ATOM 0 HE21 GLN A 55 -3.917 -10.373 2.592 1.00 10.88 H new ATOM 0 HE22 GLN A 55 -4.970 -11.207 1.445 1.00 10.88 H new ATOM 828 N ASP A 56 -3.426 -11.696 5.772 1.00 7.99 N ATOM 829 CA ASP A 56 -2.387 -12.322 6.580 1.00 7.51 C ATOM 830 C ASP A 56 -1.050 -11.611 6.391 1.00 7.22 C ATOM 831 O ASP A 56 -0.357 -11.827 5.396 1.00 7.41 O ATOM 832 CB ASP A 56 -2.248 -13.801 6.214 1.00 7.78 C ATOM 833 CG ASP A 56 -3.531 -14.576 6.440 1.00 8.18 C ATOM 834 OD1 ASP A 56 -3.718 -15.102 7.557 1.00 8.69 O ATOM 835 OD2 ASP A 56 -4.350 -14.656 5.500 1.00 8.18 O1- ATOM 0 H ASP A 56 -3.652 -12.198 4.913 1.00 7.99 H new ATOM 0 HA ASP A 56 -2.677 -12.241 7.628 1.00 7.51 H new ATOM 0 HB2 ASP A 56 -1.954 -13.887 5.168 1.00 7.78 H new ATOM 0 HB3 ASP A 56 -1.449 -14.246 6.807 1.00 7.78 H new ATOM 840 N SER A 57 -0.694 -10.760 7.348 1.00 6.95 N ATOM 841 CA SER A 57 0.560 -10.020 7.283 1.00 6.82 C ATOM 842 C SER A 57 1.029 -9.617 8.677 1.00 6.34 C ATOM 843 O SER A 57 0.258 -9.652 9.637 1.00 6.22 O ATOM 844 CB SER A 57 0.396 -8.775 6.408 1.00 7.25 C ATOM 845 OG SER A 57 -0.600 -7.913 6.929 1.00 7.82 O ATOM 0 H SER A 57 -1.256 -10.566 8.177 1.00 6.95 H new ATOM 0 HA SER A 57 1.314 -10.671 6.841 1.00 6.82 H new ATOM 0 HB2 SER A 57 1.345 -8.243 6.346 1.00 7.25 H new ATOM 0 HB3 SER A 57 0.130 -9.072 5.394 1.00 7.25 H new ATOM 0 HG SER A 57 -0.684 -7.125 6.353 1.00 7.82 H new ATOM 851 N GLY A 58 2.297 -9.235 8.781 1.00 6.22 N ATOM 852 CA GLY A 58 2.848 -8.830 10.061 1.00 5.88 C ATOM 853 C GLY A 58 4.188 -8.134 9.921 1.00 5.94 C ATOM 854 O GLY A 58 4.424 -7.097 10.540 1.00 5.81 O ATOM 0 H GLY A 58 2.954 -9.199 8.001 1.00 6.22 H new ATOM 0 HA2 GLY A 58 2.146 -8.163 10.561 1.00 5.88 H new ATOM 0 HA3 GLY A 58 2.962 -9.707 10.698 1.00 5.88 H new ATOM 858 N VAL A 59 5.066 -8.707 9.105 1.00 6.39 N ATOM 859 CA VAL A 59 6.389 -8.136 8.884 1.00 6.72 C ATOM 860 C VAL A 59 6.383 -7.177 7.697 1.00 5.91 C ATOM 861 O VAL A 59 7.182 -6.242 7.639 1.00 6.11 O ATOM 862 CB VAL A 59 7.441 -9.236 8.638 1.00 7.80 C ATOM 863 CG1 VAL A 59 8.833 -8.633 8.522 1.00 8.32 C ATOM 864 CG2 VAL A 59 7.393 -10.277 9.746 1.00 8.69 C ATOM 0 H VAL A 59 4.885 -9.566 8.586 1.00 6.39 H new ATOM 0 HA VAL A 59 6.653 -7.587 9.788 1.00 6.72 H new ATOM 0 HB VAL A 59 7.207 -9.730 7.695 1.00 7.80 H new ATOM 0 HG11 VAL A 59 9.560 -9.426 8.349 1.00 8.32 H new ATOM 0 HG12 VAL A 59 8.857 -7.931 7.689 1.00 8.32 H new ATOM 0 HG13 VAL A 59 9.081 -8.109 9.445 1.00 8.32 H new ATOM 0 HG21 VAL A 59 8.142 -11.046 9.556 1.00 8.69 H new ATOM 0 HG22 VAL A 59 7.599 -9.799 10.704 1.00 8.69 H new ATOM 0 HG23 VAL A 59 6.404 -10.734 9.774 1.00 8.69 H new ATOM 874 N TRP A 60 5.478 -7.413 6.753 1.00 5.23 N ATOM 875 CA TRP A 60 5.370 -6.570 5.569 1.00 4.68 C ATOM 876 C TRP A 60 4.537 -5.325 5.861 1.00 3.77 C ATOM 877 O TRP A 60 4.090 -5.116 6.988 1.00 3.70 O ATOM 878 CB TRP A 60 4.748 -7.355 4.413 1.00 5.13 C ATOM 879 CG TRP A 60 5.541 -8.563 4.021 1.00 6.01 C ATOM 880 CD1 TRP A 60 5.408 -9.828 4.518 1.00 6.56 C ATOM 881 CD2 TRP A 60 6.593 -8.621 3.050 1.00 6.74 C ATOM 882 NE1 TRP A 60 6.312 -10.669 3.915 1.00 7.52 N ATOM 883 CE2 TRP A 60 7.051 -9.952 3.010 1.00 7.62 C ATOM 884 CE3 TRP A 60 7.191 -7.678 2.210 1.00 6.96 C ATOM 885 CZ2 TRP A 60 8.078 -10.361 2.164 1.00 8.57 C ATOM 886 CZ3 TRP A 60 8.210 -8.085 1.370 1.00 7.95 C ATOM 887 CH2 TRP A 60 8.645 -9.417 1.352 1.00 8.69 C ATOM 0 H TRP A 60 4.808 -8.182 6.785 1.00 5.23 H new ATOM 0 HA TRP A 60 6.374 -6.255 5.286 1.00 4.68 H new ATOM 0 HB2 TRP A 60 3.742 -7.665 4.694 1.00 5.13 H new ATOM 0 HB3 TRP A 60 4.649 -6.698 3.549 1.00 5.13 H new ATOM 0 HD1 TRP A 60 4.696 -10.124 5.274 1.00 6.56 H new ATOM 0 HE1 TRP A 60 6.416 -11.665 4.109 1.00 7.52 H new ATOM 0 HE3 TRP A 60 6.863 -6.649 2.217 1.00 6.96 H new ATOM 0 HZ2 TRP A 60 8.415 -11.387 2.149 1.00 8.57 H new ATOM 0 HZ3 TRP A 60 8.679 -7.364 0.716 1.00 7.95 H new ATOM 0 HH2 TRP A 60 9.444 -9.704 0.684 1.00 8.69 H new ATOM 898 N GLY A 61 4.334 -4.503 4.837 1.00 3.53 N ATOM 899 CA GLY A 61 3.556 -3.289 5.004 1.00 3.00 C ATOM 900 C GLY A 61 2.078 -3.504 4.742 1.00 2.29 C ATOM 901 O GLY A 61 1.657 -4.605 4.388 1.00 2.56 O ATOM 0 H GLY A 61 4.694 -4.655 3.895 1.00 3.53 H new ATOM 0 HA2 GLY A 61 3.691 -2.912 6.018 1.00 3.00 H new ATOM 0 HA3 GLY A 61 3.934 -2.523 4.326 1.00 3.00 H new ATOM 905 N GLY A 62 1.290 -2.448 4.915 1.00 2.03 N ATOM 906 CA GLY A 62 -0.140 -2.545 4.691 1.00 1.67 C ATOM 907 C GLY A 62 -0.521 -2.215 3.263 1.00 1.78 C ATOM 908 O GLY A 62 -0.014 -1.252 2.686 1.00 2.57 O ATOM 0 H GLY A 62 1.617 -1.527 5.206 1.00 2.03 H new ATOM 0 HA2 GLY A 62 -0.476 -3.554 4.930 1.00 1.67 H new ATOM 0 HA3 GLY A 62 -0.659 -1.867 5.369 1.00 1.67 H new ATOM 912 N MET A 63 -1.414 -3.013 2.689 1.00 1.47 N ATOM 913 CA MET A 63 -1.854 -2.797 1.316 1.00 1.74 C ATOM 914 C MET A 63 -3.347 -3.080 1.160 1.00 1.64 C ATOM 915 O MET A 63 -3.864 -4.060 1.697 1.00 1.80 O ATOM 916 CB MET A 63 -1.052 -3.694 0.370 1.00 2.36 C ATOM 917 CG MET A 63 -1.472 -3.582 -1.085 1.00 3.35 C ATOM 918 SD MET A 63 -0.568 -4.715 -2.158 1.00 4.59 S ATOM 919 CE MET A 63 -1.017 -6.293 -1.439 1.00 5.21 C ATOM 0 H MET A 63 -1.846 -3.813 3.151 1.00 1.47 H new ATOM 0 HA MET A 63 -1.682 -1.751 1.064 1.00 1.74 H new ATOM 0 HB2 MET A 63 0.005 -3.441 0.454 1.00 2.36 H new ATOM 0 HB3 MET A 63 -1.158 -4.730 0.690 1.00 2.36 H new ATOM 0 HG2 MET A 63 -2.540 -3.784 -1.167 1.00 3.35 H new ATOM 0 HG3 MET A 63 -1.314 -2.559 -1.427 1.00 3.35 H new ATOM 0 HE1 MET A 63 -0.914 -7.077 -2.189 1.00 5.21 H new ATOM 0 HE2 MET A 63 -0.360 -6.509 -0.596 1.00 5.21 H new ATOM 0 HE3 MET A 63 -2.050 -6.255 -1.094 1.00 5.21 H new ATOM 929 N SER A 64 -4.034 -2.212 0.420 1.00 2.06 N ATOM 930 CA SER A 64 -5.456 -2.362 0.178 1.00 2.41 C ATOM 931 C SER A 64 -5.702 -3.321 -0.977 1.00 2.12 C ATOM 932 O SER A 64 -4.793 -3.641 -1.744 1.00 1.74 O ATOM 933 CB SER A 64 -6.094 -1.004 -0.122 1.00 3.08 C ATOM 934 OG SER A 64 -5.565 -0.442 -1.310 1.00 3.03 O ATOM 0 H SER A 64 -3.619 -1.393 -0.023 1.00 2.06 H new ATOM 0 HA SER A 64 -5.914 -2.773 1.077 1.00 2.41 H new ATOM 0 HB2 SER A 64 -7.173 -1.120 -0.220 1.00 3.08 H new ATOM 0 HB3 SER A 64 -5.921 -0.325 0.713 1.00 3.08 H new ATOM 0 HG SER A 64 -5.312 0.491 -1.146 1.00 3.03 H new ATOM 940 N GLU A 65 -6.938 -3.770 -1.094 1.00 2.58 N ATOM 941 CA GLU A 65 -7.320 -4.691 -2.158 1.00 2.63 C ATOM 942 C GLU A 65 -7.166 -4.023 -3.521 1.00 2.32 C ATOM 943 O GLU A 65 -6.665 -4.627 -4.470 1.00 2.22 O ATOM 944 CB GLU A 65 -8.763 -5.161 -1.964 1.00 3.25 C ATOM 945 CG GLU A 65 -9.234 -6.136 -3.031 1.00 3.84 C ATOM 946 CD GLU A 65 -10.666 -6.587 -2.817 1.00 4.32 C ATOM 947 OE1 GLU A 65 -10.870 -7.605 -2.123 1.00 4.57 O ATOM 948 OE2 GLU A 65 -11.583 -5.921 -3.342 1.00 4.81 O1- ATOM 0 H GLU A 65 -7.699 -3.513 -0.465 1.00 2.58 H new ATOM 0 HA GLU A 65 -6.660 -5.558 -2.116 1.00 2.63 H new ATOM 0 HB2 GLU A 65 -8.854 -5.634 -0.986 1.00 3.25 H new ATOM 0 HB3 GLU A 65 -9.422 -4.293 -1.961 1.00 3.25 H new ATOM 0 HG2 GLU A 65 -9.147 -5.666 -4.011 1.00 3.84 H new ATOM 0 HG3 GLU A 65 -8.579 -7.007 -3.036 1.00 3.84 H new ATOM 955 N ASP A 66 -7.588 -2.766 -3.609 1.00 2.33 N ATOM 956 CA ASP A 66 -7.480 -2.018 -4.855 1.00 2.18 C ATOM 957 C ASP A 66 -6.018 -1.867 -5.242 1.00 1.80 C ATOM 958 O ASP A 66 -5.664 -1.864 -6.422 1.00 1.73 O ATOM 959 CB ASP A 66 -8.135 -0.643 -4.714 1.00 2.47 C ATOM 960 CG ASP A 66 -9.624 -0.738 -4.443 1.00 2.95 C ATOM 961 OD1 ASP A 66 -10.009 -0.792 -3.256 1.00 3.41 O ATOM 962 OD2 ASP A 66 -10.405 -0.759 -5.417 1.00 3.23 O1- ATOM 0 H ASP A 66 -8.006 -2.247 -2.837 1.00 2.33 H new ATOM 0 HA ASP A 66 -8.001 -2.567 -5.639 1.00 2.18 H new ATOM 0 HB2 ASP A 66 -7.655 -0.096 -3.903 1.00 2.47 H new ATOM 0 HB3 ASP A 66 -7.970 -0.070 -5.626 1.00 2.47 H new ATOM 967 N GLU A 67 -5.175 -1.748 -4.227 1.00 1.65 N ATOM 968 CA GLU A 67 -3.743 -1.606 -4.429 1.00 1.46 C ATOM 969 C GLU A 67 -3.179 -2.860 -5.086 1.00 1.50 C ATOM 970 O GLU A 67 -2.379 -2.779 -6.017 1.00 1.58 O ATOM 971 CB GLU A 67 -3.048 -1.349 -3.090 1.00 1.46 C ATOM 972 CG GLU A 67 -1.728 -0.606 -3.214 1.00 1.92 C ATOM 973 CD GLU A 67 -0.613 -1.467 -3.772 1.00 2.66 C ATOM 974 OE1 GLU A 67 0.167 -2.019 -2.969 1.00 3.17 O ATOM 975 OE2 GLU A 67 -0.515 -1.584 -5.011 1.00 3.32 O1- ATOM 0 H GLU A 67 -5.462 -1.747 -3.248 1.00 1.65 H new ATOM 0 HA GLU A 67 -3.561 -0.756 -5.087 1.00 1.46 H new ATOM 0 HB2 GLU A 67 -3.717 -0.776 -2.448 1.00 1.46 H new ATOM 0 HB3 GLU A 67 -2.871 -2.304 -2.594 1.00 1.46 H new ATOM 0 HG2 GLU A 67 -1.866 0.263 -3.858 1.00 1.92 H new ATOM 0 HG3 GLU A 67 -1.434 -0.232 -2.233 1.00 1.92 H new ATOM 982 N ARG A 68 -3.609 -4.024 -4.601 1.00 1.69 N ATOM 983 CA ARG A 68 -3.148 -5.290 -5.158 1.00 1.98 C ATOM 984 C ARG A 68 -3.547 -5.387 -6.627 1.00 2.02 C ATOM 985 O ARG A 68 -2.810 -5.932 -7.448 1.00 2.19 O ATOM 986 CB ARG A 68 -3.710 -6.475 -4.356 1.00 2.33 C ATOM 987 CG ARG A 68 -4.946 -7.124 -4.966 1.00 2.67 C ATOM 988 CD ARG A 68 -5.529 -8.185 -4.047 1.00 3.03 C ATOM 989 NE ARG A 68 -4.574 -9.255 -3.771 1.00 3.92 N ATOM 990 CZ ARG A 68 -4.838 -10.303 -2.994 1.00 4.62 C ATOM 991 NH1 ARG A 68 -6.027 -10.426 -2.416 1.00 4.63 N1+ ATOM 992 NH2 ARG A 68 -3.913 -11.232 -2.796 1.00 5.64 N ATOM 0 H ARG A 68 -4.270 -4.114 -3.830 1.00 1.69 H new ATOM 0 HA ARG A 68 -2.061 -5.329 -5.090 1.00 1.98 H new ATOM 0 HB2 ARG A 68 -2.931 -7.231 -4.255 1.00 2.33 H new ATOM 0 HB3 ARG A 68 -3.954 -6.133 -3.350 1.00 2.33 H new ATOM 0 HG2 ARG A 68 -5.698 -6.361 -5.165 1.00 2.67 H new ATOM 0 HG3 ARG A 68 -4.687 -7.574 -5.924 1.00 2.67 H new ATOM 0 HD2 ARG A 68 -5.837 -7.723 -3.109 1.00 3.03 H new ATOM 0 HD3 ARG A 68 -6.425 -8.607 -4.503 1.00 3.03 H new ATOM 0 HE ARG A 68 -3.650 -9.196 -4.199 1.00 3.92 H new ATOM 0 HH11 ARG A 68 -6.743 -9.715 -2.567 1.00 4.63 H new ATOM 0 HH12 ARG A 68 -6.224 -11.231 -1.822 1.00 4.63 H new ATOM 0 HH21 ARG A 68 -2.999 -11.144 -3.239 1.00 5.64 H new ATOM 0 HH22 ARG A 68 -4.116 -12.035 -2.200 1.00 5.64 H new ATOM 1006 N ARG A 69 -4.723 -4.851 -6.949 1.00 1.95 N ATOM 1007 CA ARG A 69 -5.211 -4.857 -8.324 1.00 2.02 C ATOM 1008 C ARG A 69 -4.258 -4.069 -9.217 1.00 1.88 C ATOM 1009 O ARG A 69 -3.923 -4.493 -10.324 1.00 2.03 O ATOM 1010 CB ARG A 69 -6.615 -4.251 -8.394 1.00 2.06 C ATOM 1011 CG ARG A 69 -7.633 -4.967 -7.523 1.00 2.39 C ATOM 1012 CD ARG A 69 -8.009 -6.323 -8.098 1.00 2.79 C ATOM 1013 NE ARG A 69 -8.732 -6.199 -9.361 1.00 3.21 N ATOM 1014 CZ ARG A 69 -9.520 -7.148 -9.862 1.00 3.74 C ATOM 1015 NH1 ARG A 69 -9.684 -8.295 -9.214 1.00 3.98 N1+ ATOM 1016 NH2 ARG A 69 -10.144 -6.950 -11.015 1.00 4.43 N ATOM 0 H ARG A 69 -5.352 -4.409 -6.279 1.00 1.95 H new ATOM 0 HA ARG A 69 -5.258 -5.888 -8.674 1.00 2.02 H new ATOM 0 HB2 ARG A 69 -6.565 -3.204 -8.093 1.00 2.06 H new ATOM 0 HB3 ARG A 69 -6.958 -4.269 -9.428 1.00 2.06 H new ATOM 0 HG2 ARG A 69 -7.227 -5.097 -6.520 1.00 2.39 H new ATOM 0 HG3 ARG A 69 -8.527 -4.351 -7.427 1.00 2.39 H new ATOM 0 HD2 ARG A 69 -7.106 -6.914 -8.253 1.00 2.79 H new ATOM 0 HD3 ARG A 69 -8.625 -6.864 -7.379 1.00 2.79 H new ATOM 0 HE ARG A 69 -8.627 -5.334 -9.891 1.00 3.21 H new ATOM 0 HH11 ARG A 69 -9.205 -8.453 -8.327 1.00 3.98 H new ATOM 0 HH12 ARG A 69 -10.289 -9.018 -9.603 1.00 3.98 H new ATOM 0 HH21 ARG A 69 -10.020 -6.071 -11.518 1.00 4.43 H new ATOM 0 HH22 ARG A 69 -10.748 -7.677 -11.399 1.00 4.43 H new ATOM 1030 N ALA A 70 -3.825 -2.916 -8.719 1.00 1.68 N ATOM 1031 CA ALA A 70 -2.898 -2.059 -9.447 1.00 1.64 C ATOM 1032 C ALA A 70 -1.577 -2.776 -9.697 1.00 1.79 C ATOM 1033 O ALA A 70 -0.920 -2.567 -10.718 1.00 1.95 O ATOM 1034 CB ALA A 70 -2.653 -0.782 -8.666 1.00 1.49 C ATOM 0 H ALA A 70 -4.104 -2.552 -7.808 1.00 1.68 H new ATOM 0 HA ALA A 70 -3.343 -1.813 -10.411 1.00 1.64 H new ATOM 0 HB1 ALA A 70 -1.959 -0.146 -9.216 1.00 1.49 H new ATOM 0 HB2 ALA A 70 -3.596 -0.254 -8.527 1.00 1.49 H new ATOM 0 HB3 ALA A 70 -2.227 -1.027 -7.693 1.00 1.49 H new ATOM 1040 N LEU A 71 -1.201 -3.623 -8.749 1.00 1.82 N ATOM 1041 CA LEU A 71 0.048 -4.377 -8.827 1.00 2.05 C ATOM 1042 C LEU A 71 -0.026 -5.494 -9.865 1.00 2.34 C ATOM 1043 O LEU A 71 0.890 -5.661 -10.672 1.00 2.55 O ATOM 1044 CB LEU A 71 0.388 -4.969 -7.459 1.00 2.08 C ATOM 1045 CG LEU A 71 1.669 -5.803 -7.414 1.00 2.34 C ATOM 1046 CD1 LEU A 71 2.879 -4.940 -7.736 1.00 3.12 C ATOM 1047 CD2 LEU A 71 1.827 -6.462 -6.053 1.00 2.12 C ATOM 0 H LEU A 71 -1.748 -3.808 -7.908 1.00 1.82 H new ATOM 0 HA LEU A 71 0.831 -3.684 -9.135 1.00 2.05 H new ATOM 0 HB2 LEU A 71 0.477 -4.155 -6.740 1.00 2.08 H new ATOM 0 HB3 LEU A 71 -0.445 -5.592 -7.133 1.00 2.08 H new ATOM 0 HG LEU A 71 1.598 -6.587 -8.168 1.00 2.34 H new ATOM 0 HD11 LEU A 71 3.781 -5.550 -7.699 1.00 3.12 H new ATOM 0 HD12 LEU A 71 2.768 -4.516 -8.734 1.00 3.12 H new ATOM 0 HD13 LEU A 71 2.956 -4.134 -7.006 1.00 3.12 H new ATOM 0 HD21 LEU A 71 2.744 -7.052 -6.038 1.00 2.12 H new ATOM 0 HD22 LEU A 71 1.877 -5.694 -5.281 1.00 2.12 H new ATOM 0 HD23 LEU A 71 0.974 -7.113 -5.863 1.00 2.12 H new ATOM 1059 N LYS A 72 -1.116 -6.258 -9.847 1.00 2.40 N ATOM 1060 CA LYS A 72 -1.278 -7.363 -10.786 1.00 2.71 C ATOM 1061 C LYS A 72 -1.324 -6.856 -12.219 1.00 2.70 C ATOM 1062 O LYS A 72 -0.804 -7.495 -13.134 1.00 2.97 O ATOM 1063 CB LYS A 72 -2.541 -8.169 -10.469 1.00 2.82 C ATOM 1064 CG LYS A 72 -3.835 -7.418 -10.735 1.00 2.97 C ATOM 1065 CD LYS A 72 -5.034 -8.352 -10.704 1.00 3.44 C ATOM 1066 CE LYS A 72 -6.294 -7.659 -11.196 1.00 4.03 C ATOM 1067 NZ LYS A 72 -7.443 -8.601 -11.296 1.00 5.17 N1+ ATOM 0 H LYS A 72 -1.893 -6.133 -9.198 1.00 2.40 H new ATOM 0 HA LYS A 72 -0.414 -8.019 -10.679 1.00 2.71 H new ATOM 0 HB2 LYS A 72 -2.535 -9.083 -11.062 1.00 2.82 H new ATOM 0 HB3 LYS A 72 -2.515 -8.469 -9.421 1.00 2.82 H new ATOM 0 HG2 LYS A 72 -3.963 -6.634 -9.988 1.00 2.97 H new ATOM 0 HG3 LYS A 72 -3.779 -6.927 -11.706 1.00 2.97 H new ATOM 0 HD2 LYS A 72 -4.832 -9.225 -11.324 1.00 3.44 H new ATOM 0 HD3 LYS A 72 -5.189 -8.712 -9.687 1.00 3.44 H new ATOM 0 HE2 LYS A 72 -6.550 -6.846 -10.517 1.00 4.03 H new ATOM 0 HE3 LYS A 72 -6.105 -7.212 -12.172 1.00 4.03 H new ATOM 0 HZ1 LYS A 72 -8.231 -8.136 -11.791 1.00 5.17 H new ATOM 0 HZ2 LYS A 72 -7.153 -9.448 -11.826 1.00 5.17 H new ATOM 0 HZ3 LYS A 72 -7.749 -8.878 -10.341 1.00 5.17 H new ATOM 1081 N ARG A 73 -1.948 -5.705 -12.405 1.00 2.43 N ATOM 1082 CA ARG A 73 -2.056 -5.103 -13.727 1.00 2.46 C ATOM 1083 C ARG A 73 -0.703 -4.567 -14.181 1.00 2.55 C ATOM 1084 O ARG A 73 -0.378 -4.593 -15.368 1.00 2.75 O ATOM 1085 CB ARG A 73 -3.098 -3.983 -13.729 1.00 2.26 C ATOM 1086 CG ARG A 73 -4.515 -4.474 -13.480 1.00 2.46 C ATOM 1087 CD ARG A 73 -5.546 -3.429 -13.873 1.00 2.75 C ATOM 1088 NE ARG A 73 -5.371 -2.180 -13.136 1.00 2.78 N ATOM 1089 CZ ARG A 73 -5.862 -1.009 -13.536 1.00 3.40 C ATOM 1090 NH1 ARG A 73 -6.559 -0.922 -14.662 1.00 3.94 N1+ ATOM 1091 NH2 ARG A 73 -5.656 0.079 -12.807 1.00 3.93 N ATOM 0 H ARG A 73 -2.388 -5.167 -11.658 1.00 2.43 H new ATOM 0 HA ARG A 73 -2.379 -5.874 -14.427 1.00 2.46 H new ATOM 0 HB2 ARG A 73 -2.836 -3.252 -12.964 1.00 2.26 H new ATOM 0 HB3 ARG A 73 -3.064 -3.467 -14.689 1.00 2.26 H new ATOM 0 HG2 ARG A 73 -4.689 -5.389 -14.047 1.00 2.46 H new ATOM 0 HG3 ARG A 73 -4.634 -4.725 -12.426 1.00 2.46 H new ATOM 0 HD2 ARG A 73 -5.472 -3.232 -14.942 1.00 2.75 H new ATOM 0 HD3 ARG A 73 -6.547 -3.821 -13.689 1.00 2.75 H new ATOM 0 HE ARG A 73 -4.842 -2.207 -12.264 1.00 2.78 H new ATOM 0 HH11 ARG A 73 -6.721 -1.756 -15.227 1.00 3.94 H new ATOM 0 HH12 ARG A 73 -6.932 -0.022 -14.962 1.00 3.94 H new ATOM 0 HH21 ARG A 73 -5.122 0.019 -11.940 1.00 3.93 H new ATOM 0 HH22 ARG A 73 -6.032 0.977 -13.113 1.00 3.93 H new ATOM 1105 N ARG A 74 0.083 -4.082 -13.224 1.00 2.47 N ATOM 1106 CA ARG A 74 1.405 -3.542 -13.520 1.00 2.62 C ATOM 1107 C ARG A 74 2.315 -4.633 -14.075 1.00 2.91 C ATOM 1108 O ARG A 74 3.040 -4.418 -15.046 1.00 3.11 O ATOM 1109 CB ARG A 74 2.021 -2.940 -12.252 1.00 2.56 C ATOM 1110 CG ARG A 74 3.185 -1.996 -12.516 1.00 2.63 C ATOM 1111 CD ARG A 74 4.466 -2.753 -12.829 1.00 3.24 C ATOM 1112 NE ARG A 74 5.621 -1.861 -12.916 1.00 3.74 N ATOM 1113 CZ ARG A 74 6.010 -1.254 -14.036 1.00 4.48 C ATOM 1114 NH1 ARG A 74 5.330 -1.422 -15.164 1.00 4.89 N1+ ATOM 1115 NH2 ARG A 74 7.080 -0.471 -14.026 1.00 5.14 N ATOM 0 H ARG A 74 -0.173 -4.052 -12.237 1.00 2.47 H new ATOM 0 HA ARG A 74 1.301 -2.760 -14.272 1.00 2.62 H new ATOM 0 HB2 ARG A 74 1.247 -2.402 -11.705 1.00 2.56 H new ATOM 0 HB3 ARG A 74 2.363 -3.750 -11.607 1.00 2.56 H new ATOM 0 HG2 ARG A 74 2.938 -1.339 -13.350 1.00 2.63 H new ATOM 0 HG3 ARG A 74 3.342 -1.360 -11.645 1.00 2.63 H new ATOM 0 HD2 ARG A 74 4.643 -3.501 -12.056 1.00 3.24 H new ATOM 0 HD3 ARG A 74 4.350 -3.289 -13.771 1.00 3.24 H new ATOM 0 HE ARG A 74 6.162 -1.693 -12.068 1.00 3.74 H new ATOM 0 HH11 ARG A 74 4.503 -2.019 -15.177 1.00 4.89 H new ATOM 0 HH12 ARG A 74 5.634 -0.954 -16.018 1.00 4.89 H new ATOM 0 HH21 ARG A 74 7.604 -0.334 -13.162 1.00 5.14 H new ATOM 0 HH22 ARG A 74 7.379 -0.005 -14.883 1.00 5.14 H new ATOM 1129 N ASN A 75 2.260 -5.810 -13.459 1.00 2.97 N ATOM 1130 CA ASN A 75 3.079 -6.937 -13.890 1.00 3.31 C ATOM 1131 C ASN A 75 2.569 -7.506 -15.211 1.00 3.49 C ATOM 1132 O ASN A 75 3.350 -7.978 -16.037 1.00 3.76 O ATOM 1133 CB ASN A 75 3.085 -8.030 -12.820 1.00 3.37 C ATOM 1134 CG ASN A 75 3.744 -7.574 -11.532 1.00 3.32 C ATOM 1135 OD1 ASN A 75 3.712 -6.392 -11.189 1.00 3.40 O ATOM 1136 ND2 ASN A 75 4.347 -8.513 -10.812 1.00 3.55 N ATOM 0 H ASN A 75 1.657 -6.008 -12.660 1.00 2.97 H new ATOM 0 HA ASN A 75 4.097 -6.578 -14.038 1.00 3.31 H new ATOM 0 HB2 ASN A 75 2.060 -8.337 -12.612 1.00 3.37 H new ATOM 0 HB3 ASN A 75 3.608 -8.906 -13.202 1.00 3.37 H new ATOM 0 HD21 ASN A 75 4.808 -8.267 -9.936 1.00 3.55 H new ATOM 0 HD22 ASN A 75 4.349 -9.481 -11.135 1.00 3.55 H new ATOM 1143 N ALA A 76 1.255 -7.456 -15.402 1.00 3.38 N ATOM 1144 CA ALA A 76 0.641 -7.966 -16.622 1.00 3.59 C ATOM 1145 C ALA A 76 0.921 -9.454 -16.797 1.00 4.38 C ATOM 1146 O ALA A 76 1.102 -10.181 -15.821 1.00 4.92 O ATOM 1147 CB ALA A 76 1.141 -7.187 -17.830 1.00 3.28 C ATOM 0 H ALA A 76 0.595 -7.068 -14.728 1.00 3.38 H new ATOM 0 HA ALA A 76 -0.438 -7.834 -16.539 1.00 3.59 H new ATOM 0 HB1 ALA A 76 0.674 -7.578 -18.734 1.00 3.28 H new ATOM 0 HB2 ALA A 76 0.884 -6.134 -17.716 1.00 3.28 H new ATOM 0 HB3 ALA A 76 2.223 -7.290 -17.907 1.00 3.28 H new TER 1153 ALA A 76 HETATM 1154 FE1 SF4 A 101 4.730 1.159 6.519 1.00 10.77 FE HETATM 1155 FE2 SF4 A 101 2.525 -0.327 7.061 1.00 10.52 FE HETATM 1156 FE3 SF4 A 101 2.339 2.380 7.061 1.00 10.25 FE HETATM 1157 FE4 SF4 A 101 2.770 1.017 4.633 1.00 11.02 FE HETATM 1158 S1 SF4 A 101 0.960 0.942 5.952 1.00 10.48 S HETATM 1159 S2 SF4 A 101 3.724 2.916 5.389 1.00 10.90 S HETATM 1160 S3 SF4 A 101 4.004 -0.678 5.392 1.00 9.67 S HETATM 1161 S4 SF4 A 101 3.586 1.129 8.465 1.00 9.54 S