USER MOD reduce.3.24.130724 H: found=0, std=0, add=459, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 379 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 10 CYS SG : rot 160:sc= -6.69! USER MOD Set 1.2: A 13 CYS SG : rot 100:sc= -4.18! USER MOD Set 1.3: A 29 CYS SG : rot -153:sc= -0.708 USER MOD Single : A 1 MET CE :methyl 170:sc= 0 (180deg=-0.137) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 HIS : no HD1:sc= -0.104 X(o=-0.1,f=-0.023) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HE2:sc= 0.0652 K(o=0.065,f=-0.54) USER MOD Single : A 17 GLN : amide:sc= -2.75! C(o=-2.7!,f=-2.1!) USER MOD Single : A 22 HIS : no HD1:sc= -1.53! C(o=-1.5!,f=-1.1!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.0663 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 CYS SG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.0178 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 GLN : amide:sc= -0.258 X(o=-0.26,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.892 -3.718 -14.150 1.00 0.00 N ATOM 2 CA MET A 1 12.414 -3.942 -12.797 1.00 0.00 C ATOM 3 C MET A 1 10.953 -4.399 -12.799 1.00 0.00 C ATOM 4 O MET A 1 10.099 -3.752 -13.404 1.00 0.00 O ATOM 5 CB MET A 1 12.543 -2.650 -11.988 1.00 0.00 C ATOM 6 CG MET A 1 13.753 -2.707 -11.054 1.00 0.00 C ATOM 7 SD MET A 1 15.118 -1.805 -11.767 1.00 0.00 S ATOM 8 CE MET A 1 16.365 -2.095 -10.523 1.00 0.00 C ATOM 0 H1 MET A 1 13.885 -3.409 -14.121 1.00 0.00 H new ATOM 0 H2 MET A 1 12.820 -4.601 -14.694 1.00 0.00 H new ATOM 0 H3 MET A 1 12.314 -2.983 -14.605 1.00 0.00 H new ATOM 0 HA MET A 1 13.020 -4.727 -12.344 1.00 0.00 H new ATOM 0 HB2 MET A 1 12.641 -1.801 -12.665 1.00 0.00 H new ATOM 0 HB3 MET A 1 11.636 -2.490 -11.405 1.00 0.00 H new ATOM 0 HG2 MET A 1 13.494 -2.283 -10.084 1.00 0.00 H new ATOM 0 HG3 MET A 1 14.042 -3.744 -10.882 1.00 0.00 H new ATOM 0 HE1 MET A 1 17.332 -1.753 -10.891 1.00 0.00 H new ATOM 0 HE2 MET A 1 16.108 -1.548 -9.616 1.00 0.00 H new ATOM 0 HE3 MET A 1 16.417 -3.161 -10.302 1.00 0.00 H new ATOM 16 N HIS A 2 10.712 -5.509 -12.119 1.00 0.00 N ATOM 17 CA HIS A 2 9.370 -6.060 -12.036 1.00 0.00 C ATOM 18 C HIS A 2 8.664 -5.509 -10.795 1.00 0.00 C ATOM 19 O HIS A 2 9.245 -5.474 -9.711 1.00 0.00 O ATOM 20 CB HIS A 2 9.407 -7.589 -12.067 1.00 0.00 C ATOM 21 CG HIS A 2 9.665 -8.225 -10.722 1.00 0.00 C ATOM 22 ND1 HIS A 2 10.934 -8.546 -10.275 1.00 0.00 N ATOM 23 CD2 HIS A 2 8.803 -8.594 -9.731 1.00 0.00 C ATOM 24 CE1 HIS A 2 10.830 -9.084 -9.069 1.00 0.00 C ATOM 25 NE2 HIS A 2 9.508 -9.113 -8.733 1.00 0.00 N ATOM 0 H HIS A 2 11.424 -6.043 -11.620 1.00 0.00 H new ATOM 0 HA HIS A 2 8.792 -5.751 -12.907 1.00 0.00 H new ATOM 0 HB2 HIS A 2 8.457 -7.957 -12.455 1.00 0.00 H new ATOM 0 HB3 HIS A 2 10.182 -7.909 -12.763 1.00 0.00 H new ATOM 0 HD2 HIS A 2 7.729 -8.483 -9.754 1.00 0.00 H new ATOM 0 HE1 HIS A 2 11.648 -9.438 -8.459 1.00 0.00 H new ATOM 0 HE2 HIS A 2 9.125 -9.474 -7.859 1.00 0.00 H new ATOM 32 N SER A 3 7.423 -5.091 -10.996 1.00 0.00 N ATOM 33 CA SER A 3 6.634 -4.543 -9.906 1.00 0.00 C ATOM 34 C SER A 3 7.097 -3.121 -9.587 1.00 0.00 C ATOM 35 O SER A 3 8.285 -2.886 -9.369 1.00 0.00 O ATOM 36 CB SER A 3 6.728 -5.425 -8.659 1.00 0.00 C ATOM 37 OG SER A 3 5.556 -5.337 -7.853 1.00 0.00 O ATOM 0 H SER A 3 6.945 -5.121 -11.896 1.00 0.00 H new ATOM 0 HA SER A 3 5.591 -4.516 -10.220 1.00 0.00 H new ATOM 0 HB2 SER A 3 6.885 -6.461 -8.959 1.00 0.00 H new ATOM 0 HB3 SER A 3 7.596 -5.129 -8.070 1.00 0.00 H new ATOM 0 HG SER A 3 5.655 -5.915 -7.068 1.00 0.00 H new ATOM 42 N ARG A 4 6.137 -2.209 -9.569 1.00 0.00 N ATOM 43 CA ARG A 4 6.432 -0.816 -9.280 1.00 0.00 C ATOM 44 C ARG A 4 6.085 -0.491 -7.826 1.00 0.00 C ATOM 45 O ARG A 4 5.463 -1.298 -7.137 1.00 0.00 O ATOM 46 CB ARG A 4 5.647 0.117 -10.204 1.00 0.00 C ATOM 47 CG ARG A 4 6.587 0.880 -11.140 1.00 0.00 C ATOM 48 CD ARG A 4 5.916 1.157 -12.486 1.00 0.00 C ATOM 49 NE ARG A 4 6.778 0.677 -13.590 1.00 0.00 N ATOM 50 CZ ARG A 4 7.030 -0.625 -13.842 1.00 0.00 C ATOM 51 NH1 ARG A 4 6.486 -1.590 -13.070 1.00 0.00 N ATOM 52 NH2 ARG A 4 7.815 -0.940 -14.854 1.00 0.00 N ATOM 0 H ARG A 4 5.153 -2.408 -9.750 1.00 0.00 H new ATOM 0 HA ARG A 4 7.498 -0.662 -9.447 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.934 -0.462 -10.791 1.00 0.00 H new ATOM 0 HB3 ARG A 4 5.069 0.823 -9.608 1.00 0.00 H new ATOM 0 HG2 ARG A 4 6.882 1.821 -10.676 1.00 0.00 H new ATOM 0 HG3 ARG A 4 7.498 0.302 -11.296 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.947 0.660 -12.528 1.00 0.00 H new ATOM 0 HD3 ARG A 4 5.731 2.225 -12.596 1.00 0.00 H new ATOM 0 HE ARG A 4 7.208 1.374 -14.198 1.00 0.00 H new ATOM 0 HH11 ARG A 4 5.880 -1.337 -12.290 1.00 0.00 H new ATOM 0 HH12 ARG A 4 6.681 -2.571 -13.267 1.00 0.00 H new ATOM 0 HH21 ARG A 4 8.221 -0.205 -15.432 1.00 0.00 H new ATOM 0 HH22 ARG A 4 8.016 -1.919 -15.058 1.00 0.00 H new ATOM 62 N PHE A 5 6.505 0.693 -7.401 1.00 0.00 N ATOM 63 CA PHE A 5 6.247 1.135 -6.042 1.00 0.00 C ATOM 64 C PHE A 5 5.050 2.088 -5.993 1.00 0.00 C ATOM 65 O PHE A 5 4.800 2.826 -6.944 1.00 0.00 O ATOM 66 CB PHE A 5 7.497 1.878 -5.568 1.00 0.00 C ATOM 67 CG PHE A 5 8.138 2.761 -6.641 1.00 0.00 C ATOM 68 CD1 PHE A 5 7.486 3.865 -7.094 1.00 0.00 C ATOM 69 CD2 PHE A 5 9.363 2.441 -7.141 1.00 0.00 C ATOM 70 CE1 PHE A 5 8.083 4.683 -8.090 1.00 0.00 C ATOM 71 CE2 PHE A 5 9.959 3.259 -8.137 1.00 0.00 C ATOM 72 CZ PHE A 5 9.306 4.364 -8.590 1.00 0.00 C ATOM 0 H PHE A 5 7.022 1.359 -7.975 1.00 0.00 H new ATOM 0 HA PHE A 5 6.020 0.278 -5.409 1.00 0.00 H new ATOM 0 HB2 PHE A 5 7.236 2.497 -4.710 1.00 0.00 H new ATOM 0 HB3 PHE A 5 8.232 1.150 -5.224 1.00 0.00 H new ATOM 0 HD1 PHE A 5 6.515 4.120 -6.697 1.00 0.00 H new ATOM 0 HD2 PHE A 5 9.882 1.565 -6.780 1.00 0.00 H new ATOM 0 HE1 PHE A 5 7.565 5.559 -8.450 1.00 0.00 H new ATOM 0 HE2 PHE A 5 10.930 3.004 -8.535 1.00 0.00 H new ATOM 0 HZ PHE A 5 9.760 4.987 -9.347 1.00 0.00 H new ATOM 81 N VAL A 6 4.343 2.040 -4.873 1.00 0.00 N ATOM 82 CA VAL A 6 3.179 2.891 -4.687 1.00 0.00 C ATOM 83 C VAL A 6 3.090 3.312 -3.219 1.00 0.00 C ATOM 84 O VAL A 6 3.110 2.468 -2.325 1.00 0.00 O ATOM 85 CB VAL A 6 1.922 2.172 -5.181 1.00 0.00 C ATOM 86 CG1 VAL A 6 2.262 1.166 -6.282 1.00 0.00 C ATOM 87 CG2 VAL A 6 1.191 1.490 -4.023 1.00 0.00 C ATOM 0 H VAL A 6 4.553 1.426 -4.086 1.00 0.00 H new ATOM 0 HA VAL A 6 3.271 3.801 -5.280 1.00 0.00 H new ATOM 0 HB VAL A 6 1.253 2.920 -5.606 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.351 0.669 -6.615 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.719 1.688 -7.123 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.959 0.423 -5.894 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.301 0.986 -4.401 1.00 0.00 H new ATOM 0 HG22 VAL A 6 1.851 0.759 -3.556 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.899 2.238 -3.286 1.00 0.00 H new ATOM 97 N LYS A 7 2.992 4.618 -3.017 1.00 0.00 N ATOM 98 CA LYS A 7 2.900 5.161 -1.672 1.00 0.00 C ATOM 99 C LYS A 7 1.428 5.307 -1.285 1.00 0.00 C ATOM 100 O LYS A 7 0.670 6.000 -1.962 1.00 0.00 O ATOM 101 CB LYS A 7 3.696 6.464 -1.565 1.00 0.00 C ATOM 102 CG LYS A 7 3.143 7.354 -0.450 1.00 0.00 C ATOM 103 CD LYS A 7 4.025 8.587 -0.244 1.00 0.00 C ATOM 104 CE LYS A 7 5.341 8.212 0.439 1.00 0.00 C ATOM 105 NZ LYS A 7 6.188 9.411 0.628 1.00 0.00 N ATOM 0 H LYS A 7 2.974 5.315 -3.761 1.00 0.00 H new ATOM 0 HA LYS A 7 3.352 4.477 -0.954 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.744 6.239 -1.369 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.656 6.998 -2.515 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.128 7.666 -0.698 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.084 6.786 0.478 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.231 9.056 -1.206 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.494 9.322 0.361 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.137 7.748 1.404 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.873 7.475 -0.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.077 9.138 1.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.398 9.837 -0.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.685 10.101 1.221 1.00 0.00 H new ATOM 114 N VAL A 8 1.065 4.641 -0.198 1.00 0.00 N ATOM 115 CA VAL A 8 -0.304 4.688 0.287 1.00 0.00 C ATOM 116 C VAL A 8 -0.313 5.211 1.725 1.00 0.00 C ATOM 117 O VAL A 8 0.734 5.299 2.364 1.00 0.00 O ATOM 118 CB VAL A 8 -0.955 3.310 0.147 1.00 0.00 C ATOM 119 CG1 VAL A 8 -1.260 2.993 -1.319 1.00 0.00 C ATOM 120 CG2 VAL A 8 -0.078 2.223 0.772 1.00 0.00 C ATOM 0 H VAL A 8 1.696 4.066 0.360 1.00 0.00 H new ATOM 0 HA VAL A 8 -0.899 5.377 -0.313 1.00 0.00 H new ATOM 0 HB VAL A 8 -1.901 3.330 0.689 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -1.722 2.008 -1.390 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -1.942 3.743 -1.719 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -0.334 3.001 -1.893 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.564 1.254 0.659 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.890 2.204 0.272 1.00 0.00 H new ATOM 0 HG23 VAL A 8 0.065 2.436 1.831 1.00 0.00 H new ATOM 130 N LYS A 9 -1.508 5.544 2.190 1.00 0.00 N ATOM 131 CA LYS A 9 -1.668 6.055 3.541 1.00 0.00 C ATOM 132 C LYS A 9 -2.869 5.374 4.201 1.00 0.00 C ATOM 133 O LYS A 9 -3.906 5.186 3.566 1.00 0.00 O ATOM 134 CB LYS A 9 -1.757 7.583 3.528 1.00 0.00 C ATOM 135 CG LYS A 9 -2.490 8.100 4.768 1.00 0.00 C ATOM 136 CD LYS A 9 -2.137 9.563 5.042 1.00 0.00 C ATOM 137 CE LYS A 9 -3.335 10.316 5.625 1.00 0.00 C ATOM 138 NZ LYS A 9 -3.103 11.776 5.576 1.00 0.00 N ATOM 0 H LYS A 9 -2.374 5.470 1.656 1.00 0.00 H new ATOM 0 HA LYS A 9 -0.794 5.814 4.146 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.754 8.009 3.490 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.278 7.913 2.629 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.566 8.002 4.626 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -2.226 7.490 5.632 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.298 9.615 5.736 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.816 10.043 4.117 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.236 10.066 5.065 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.502 10.003 6.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.925 12.272 5.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.254 12.011 6.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.966 12.073 4.589 1.00 0.00 H new ATOM 147 N CYS A 10 -2.690 5.025 5.466 1.00 0.00 N ATOM 148 CA CYS A 10 -3.745 4.370 6.218 1.00 0.00 C ATOM 149 C CYS A 10 -4.841 5.398 6.504 1.00 0.00 C ATOM 150 O CYS A 10 -4.557 6.502 6.966 1.00 0.00 O ATOM 151 CB CYS A 10 -3.212 3.732 7.504 1.00 0.00 C ATOM 152 SG CYS A 10 -4.303 2.356 8.018 1.00 0.00 S ATOM 0 H CYS A 10 -1.829 5.184 5.989 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.160 3.552 5.629 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.199 3.363 7.344 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.158 4.480 8.295 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.655 1.566 8.822 1.00 0.00 H new ATOM 157 N PRO A 11 -6.104 4.988 6.210 1.00 0.00 N ATOM 158 CA PRO A 11 -7.245 5.862 6.430 1.00 0.00 C ATOM 159 C PRO A 11 -7.585 5.956 7.918 1.00 0.00 C ATOM 160 O PRO A 11 -8.003 7.008 8.398 1.00 0.00 O ATOM 161 CB PRO A 11 -8.367 5.260 5.600 1.00 0.00 C ATOM 162 CG PRO A 11 -7.954 3.824 5.319 1.00 0.00 C ATOM 163 CD PRO A 11 -6.479 3.688 5.662 1.00 0.00 C ATOM 0 HA PRO A 11 -7.052 6.891 6.127 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -9.314 5.296 6.139 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.507 5.815 4.672 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.550 3.132 5.914 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.127 3.575 4.272 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.313 2.890 6.386 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.888 3.445 4.779 1.00 0.00 H new ATOM 168 N ASP A 12 -7.394 4.840 8.607 1.00 0.00 N ATOM 169 CA ASP A 12 -7.675 4.782 10.031 1.00 0.00 C ATOM 170 C ASP A 12 -6.457 5.287 10.809 1.00 0.00 C ATOM 171 O ASP A 12 -6.598 6.034 11.774 1.00 0.00 O ATOM 172 CB ASP A 12 -7.961 3.348 10.479 1.00 0.00 C ATOM 173 CG ASP A 12 -8.909 2.564 9.571 1.00 0.00 C ATOM 174 OD1 ASP A 12 -8.601 2.301 8.399 1.00 0.00 O ATOM 175 OD2 ASP A 12 -10.024 2.214 10.119 1.00 0.00 O ATOM 0 H ASP A 12 -7.048 3.969 8.205 1.00 0.00 H new ATOM 0 HA ASP A 12 -8.550 5.402 10.227 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -7.016 2.809 10.545 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -8.383 3.375 11.484 1.00 0.00 H new ATOM 180 N CYS A 13 -5.288 4.857 10.356 1.00 0.00 N ATOM 181 CA CYS A 13 -4.046 5.256 10.997 1.00 0.00 C ATOM 182 C CYS A 13 -3.723 6.688 10.569 1.00 0.00 C ATOM 183 O CYS A 13 -3.110 7.442 11.323 1.00 0.00 O ATOM 184 CB CYS A 13 -2.905 4.290 10.669 1.00 0.00 C ATOM 185 SG CYS A 13 -2.068 3.763 12.209 1.00 0.00 S ATOM 0 H CYS A 13 -5.175 4.237 9.554 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.164 5.220 12.080 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.295 3.420 10.141 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.189 4.772 10.003 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.499 2.587 12.557 1.00 0.00 H new ATOM 190 N GLU A 14 -4.148 7.020 9.360 1.00 0.00 N ATOM 191 CA GLU A 14 -3.911 8.350 8.822 1.00 0.00 C ATOM 192 C GLU A 14 -2.418 8.559 8.561 1.00 0.00 C ATOM 193 O GLU A 14 -1.989 9.668 8.248 1.00 0.00 O ATOM 194 CB GLU A 14 -4.461 9.426 9.759 1.00 0.00 C ATOM 195 CG GLU A 14 -5.978 9.299 9.912 1.00 0.00 C ATOM 196 CD GLU A 14 -6.613 10.656 10.221 1.00 0.00 C ATOM 197 OE1 GLU A 14 -7.137 10.858 11.327 1.00 0.00 O ATOM 198 OE2 GLU A 14 -6.550 11.518 9.263 1.00 0.00 O ATOM 0 H GLU A 14 -4.655 6.392 8.737 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.440 8.437 7.873 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -3.985 9.340 10.736 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.213 10.413 9.370 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.407 8.893 8.996 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -6.209 8.595 10.711 1.00 0.00 H new ATOM 204 N HIS A 15 -1.669 7.475 8.701 1.00 0.00 N ATOM 205 CA HIS A 15 -0.232 7.526 8.485 1.00 0.00 C ATOM 206 C HIS A 15 0.090 7.056 7.065 1.00 0.00 C ATOM 207 O HIS A 15 -0.637 6.243 6.497 1.00 0.00 O ATOM 208 CB HIS A 15 0.507 6.723 9.557 1.00 0.00 C ATOM 209 CG HIS A 15 1.973 7.063 9.676 1.00 0.00 C ATOM 210 ND1 HIS A 15 2.956 6.407 8.953 1.00 0.00 N ATOM 211 CD2 HIS A 15 2.614 7.995 10.438 1.00 0.00 C ATOM 212 CE1 HIS A 15 4.130 6.929 9.276 1.00 0.00 C ATOM 213 NE2 HIS A 15 3.917 7.912 10.197 1.00 0.00 N ATOM 0 H HIS A 15 -2.029 6.557 8.961 1.00 0.00 H new ATOM 0 HA HIS A 15 0.117 8.554 8.578 1.00 0.00 H new ATOM 0 HB2 HIS A 15 0.026 6.893 10.520 1.00 0.00 H new ATOM 0 HB3 HIS A 15 0.408 5.661 9.334 1.00 0.00 H new ATOM 0 HD1 HIS A 15 2.802 5.651 8.286 1.00 0.00 H new ATOM 0 HD2 HIS A 15 2.141 8.684 11.122 1.00 0.00 H new ATOM 0 HE1 HIS A 15 5.088 6.629 8.879 1.00 0.00 H new ATOM 220 N GLU A 16 1.180 7.589 6.533 1.00 0.00 N ATOM 221 CA GLU A 16 1.607 7.235 5.190 1.00 0.00 C ATOM 222 C GLU A 16 2.509 5.999 5.229 1.00 0.00 C ATOM 223 O GLU A 16 3.361 5.876 6.108 1.00 0.00 O ATOM 224 CB GLU A 16 2.315 8.409 4.512 1.00 0.00 C ATOM 225 CG GLU A 16 1.361 9.590 4.325 1.00 0.00 C ATOM 226 CD GLU A 16 2.136 10.895 4.131 1.00 0.00 C ATOM 227 OE1 GLU A 16 2.771 11.385 5.077 1.00 0.00 O ATOM 228 OE2 GLU A 16 2.062 11.402 2.947 1.00 0.00 O ATOM 0 H GLU A 16 1.780 8.263 7.008 1.00 0.00 H new ATOM 0 HA GLU A 16 0.722 6.997 4.599 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.170 8.719 5.113 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.704 8.094 3.544 1.00 0.00 H new ATOM 0 HG2 GLU A 16 0.720 9.411 3.461 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.708 9.676 5.194 1.00 0.00 H new ATOM 234 N GLN A 17 2.291 5.116 4.266 1.00 0.00 N ATOM 235 CA GLN A 17 3.072 3.895 4.179 1.00 0.00 C ATOM 236 C GLN A 17 3.344 3.541 2.715 1.00 0.00 C ATOM 237 O GLN A 17 2.586 3.930 1.828 1.00 0.00 O ATOM 238 CB GLN A 17 2.372 2.742 4.901 1.00 0.00 C ATOM 239 CG GLN A 17 3.051 2.439 6.237 1.00 0.00 C ATOM 240 CD GLN A 17 3.961 1.214 6.125 1.00 0.00 C ATOM 241 OE1 GLN A 17 5.169 1.316 5.988 1.00 0.00 O ATOM 242 NE2 GLN A 17 3.315 0.053 6.190 1.00 0.00 N ATOM 0 H GLN A 17 1.584 5.222 3.539 1.00 0.00 H new ATOM 0 HA GLN A 17 4.028 4.063 4.675 1.00 0.00 H new ATOM 0 HB2 GLN A 17 1.326 2.996 5.070 1.00 0.00 H new ATOM 0 HB3 GLN A 17 2.386 1.852 4.272 1.00 0.00 H new ATOM 0 HG2 GLN A 17 3.635 3.302 6.556 1.00 0.00 H new ATOM 0 HG3 GLN A 17 2.294 2.266 7.002 1.00 0.00 H new ATOM 0 HE21 GLN A 17 2.302 0.039 6.305 1.00 0.00 H new ATOM 0 HE22 GLN A 17 3.833 -0.823 6.124 1.00 0.00 H new ATOM 249 N VAL A 18 4.427 2.806 2.508 1.00 0.00 N ATOM 250 CA VAL A 18 4.808 2.395 1.167 1.00 0.00 C ATOM 251 C VAL A 18 4.718 0.872 1.060 1.00 0.00 C ATOM 252 O VAL A 18 5.438 0.154 1.752 1.00 0.00 O ATOM 253 CB VAL A 18 6.198 2.938 0.828 1.00 0.00 C ATOM 254 CG1 VAL A 18 6.650 2.462 -0.553 1.00 0.00 C ATOM 255 CG2 VAL A 18 6.228 4.465 0.920 1.00 0.00 C ATOM 0 H VAL A 18 5.053 2.484 3.247 1.00 0.00 H new ATOM 0 HA VAL A 18 4.122 2.813 0.430 1.00 0.00 H new ATOM 0 HB VAL A 18 6.900 2.545 1.564 1.00 0.00 H new ATOM 0 HG11 VAL A 18 7.641 2.862 -0.769 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.687 1.373 -0.568 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.945 2.812 -1.307 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.227 4.825 0.674 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.508 4.886 0.218 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.970 4.774 1.933 1.00 0.00 H new ATOM 265 N ILE A 19 3.827 0.424 0.188 1.00 0.00 N ATOM 266 CA ILE A 19 3.635 -1.002 -0.019 1.00 0.00 C ATOM 267 C ILE A 19 3.724 -1.314 -1.514 1.00 0.00 C ATOM 268 O ILE A 19 3.683 -0.407 -2.344 1.00 0.00 O ATOM 269 CB ILE A 19 2.329 -1.465 0.628 1.00 0.00 C ATOM 270 CG1 ILE A 19 1.126 -0.747 0.013 1.00 0.00 C ATOM 271 CG2 ILE A 19 2.379 -1.298 2.149 1.00 0.00 C ATOM 272 CD1 ILE A 19 0.018 -1.738 -0.346 1.00 0.00 C ATOM 0 H ILE A 19 3.230 1.022 -0.383 1.00 0.00 H new ATOM 0 HA ILE A 19 4.427 -1.568 0.472 1.00 0.00 H new ATOM 0 HB ILE A 19 2.208 -2.529 0.425 1.00 0.00 H new ATOM 0 HG12 ILE A 19 0.743 -0.007 0.715 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.439 -0.207 -0.881 1.00 0.00 H new ATOM 0 HG21 ILE A 19 1.438 -1.635 2.583 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.198 -1.892 2.554 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.537 -0.248 2.395 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -0.824 -1.200 -0.781 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.397 -2.462 -1.067 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.310 -2.259 0.554 1.00 0.00 H new ATOM 283 N PHE A 20 3.846 -2.599 -1.812 1.00 0.00 N ATOM 284 CA PHE A 20 3.942 -3.041 -3.193 1.00 0.00 C ATOM 285 C PHE A 20 2.553 -3.274 -3.791 1.00 0.00 C ATOM 286 O PHE A 20 1.607 -3.585 -3.071 1.00 0.00 O ATOM 287 CB PHE A 20 4.710 -4.364 -3.186 1.00 0.00 C ATOM 288 CG PHE A 20 6.061 -4.296 -2.472 1.00 0.00 C ATOM 289 CD1 PHE A 20 7.050 -3.501 -2.961 1.00 0.00 C ATOM 290 CD2 PHE A 20 6.272 -5.031 -1.346 1.00 0.00 C ATOM 291 CE1 PHE A 20 8.304 -3.438 -2.296 1.00 0.00 C ATOM 292 CE2 PHE A 20 7.525 -4.968 -0.682 1.00 0.00 C ATOM 293 CZ PHE A 20 8.516 -4.172 -1.171 1.00 0.00 C ATOM 0 H PHE A 20 3.881 -3.348 -1.121 1.00 0.00 H new ATOM 0 HA PHE A 20 4.444 -2.282 -3.793 1.00 0.00 H new ATOM 0 HB2 PHE A 20 4.096 -5.126 -2.707 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.870 -4.684 -4.215 1.00 0.00 H new ATOM 0 HD1 PHE A 20 6.882 -2.918 -3.854 1.00 0.00 H new ATOM 0 HD2 PHE A 20 5.486 -5.662 -0.958 1.00 0.00 H new ATOM 0 HE1 PHE A 20 9.090 -2.807 -2.684 1.00 0.00 H new ATOM 0 HE2 PHE A 20 7.693 -5.551 0.211 1.00 0.00 H new ATOM 0 HZ PHE A 20 9.469 -4.124 -0.666 1.00 0.00 H new ATOM 302 N ASP A 21 2.476 -3.114 -5.105 1.00 0.00 N ATOM 303 CA ASP A 21 1.218 -3.303 -5.808 1.00 0.00 C ATOM 304 C ASP A 21 1.073 -4.776 -6.195 1.00 0.00 C ATOM 305 O ASP A 21 0.570 -5.091 -7.273 1.00 0.00 O ATOM 306 CB ASP A 21 1.176 -2.471 -7.091 1.00 0.00 C ATOM 307 CG ASP A 21 2.169 -2.898 -8.174 1.00 0.00 C ATOM 308 OD1 ASP A 21 3.389 -2.727 -8.024 1.00 0.00 O ATOM 309 OD2 ASP A 21 1.639 -3.433 -9.220 1.00 0.00 O ATOM 0 H ASP A 21 3.263 -2.856 -5.700 1.00 0.00 H new ATOM 0 HA ASP A 21 0.410 -2.989 -5.147 1.00 0.00 H new ATOM 0 HB2 ASP A 21 0.169 -2.519 -7.504 1.00 0.00 H new ATOM 0 HB3 ASP A 21 1.366 -1.428 -6.836 1.00 0.00 H new ATOM 314 N HIS A 22 1.521 -5.638 -5.296 1.00 0.00 N ATOM 315 CA HIS A 22 1.446 -7.071 -5.529 1.00 0.00 C ATOM 316 C HIS A 22 2.101 -7.816 -4.365 1.00 0.00 C ATOM 317 O HIS A 22 3.101 -8.508 -4.551 1.00 0.00 O ATOM 318 CB HIS A 22 2.057 -7.432 -6.885 1.00 0.00 C ATOM 319 CG HIS A 22 2.412 -8.894 -7.028 1.00 0.00 C ATOM 320 ND1 HIS A 22 3.550 -9.327 -7.685 1.00 0.00 N ATOM 321 CD2 HIS A 22 1.769 -10.014 -6.590 1.00 0.00 C ATOM 322 CE1 HIS A 22 3.580 -10.651 -7.641 1.00 0.00 C ATOM 323 NE2 HIS A 22 2.475 -11.075 -6.962 1.00 0.00 N ATOM 0 H HIS A 22 1.938 -5.373 -4.404 1.00 0.00 H new ATOM 0 HA HIS A 22 0.402 -7.383 -5.571 1.00 0.00 H new ATOM 0 HB2 HIS A 22 1.354 -7.160 -7.673 1.00 0.00 H new ATOM 0 HB3 HIS A 22 2.955 -6.834 -7.039 1.00 0.00 H new ATOM 0 HD2 HIS A 22 0.843 -10.034 -6.035 1.00 0.00 H new ATOM 0 HE1 HIS A 22 4.345 -11.283 -8.068 1.00 0.00 H new ATOM 0 HE2 HIS A 22 2.232 -12.047 -6.772 1.00 0.00 H new ATOM 330 N PRO A 23 1.497 -7.644 -3.159 1.00 0.00 N ATOM 331 CA PRO A 23 2.011 -8.291 -1.965 1.00 0.00 C ATOM 332 C PRO A 23 1.673 -9.784 -1.961 1.00 0.00 C ATOM 333 O PRO A 23 2.529 -10.618 -1.675 1.00 0.00 O ATOM 334 CB PRO A 23 1.382 -7.537 -0.806 1.00 0.00 C ATOM 335 CG PRO A 23 0.185 -6.802 -1.387 1.00 0.00 C ATOM 336 CD PRO A 23 0.311 -6.832 -2.901 1.00 0.00 C ATOM 0 HA PRO A 23 3.099 -8.254 -1.903 1.00 0.00 H new ATOM 0 HB2 PRO A 23 1.074 -8.222 -0.016 1.00 0.00 H new ATOM 0 HB3 PRO A 23 2.092 -6.838 -0.363 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -0.744 -7.276 -1.072 1.00 0.00 H new ATOM 0 HG3 PRO A 23 0.156 -5.774 -1.026 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -0.575 -7.267 -3.363 1.00 0.00 H new ATOM 0 HD3 PRO A 23 0.423 -5.827 -3.309 1.00 0.00 H new ATOM 341 N SER A 24 0.420 -10.074 -2.282 1.00 0.00 N ATOM 342 CA SER A 24 -0.043 -11.451 -2.319 1.00 0.00 C ATOM 343 C SER A 24 -0.562 -11.866 -0.941 1.00 0.00 C ATOM 344 O SER A 24 -1.542 -12.603 -0.839 1.00 0.00 O ATOM 345 CB SER A 24 1.072 -12.395 -2.773 1.00 0.00 C ATOM 346 OG SER A 24 0.563 -13.521 -3.482 1.00 0.00 O ATOM 0 H SER A 24 -0.288 -9.379 -2.519 1.00 0.00 H new ATOM 0 HA SER A 24 -0.856 -11.519 -3.042 1.00 0.00 H new ATOM 0 HB2 SER A 24 1.770 -11.851 -3.409 1.00 0.00 H new ATOM 0 HB3 SER A 24 1.633 -12.738 -1.904 1.00 0.00 H new ATOM 0 HG SER A 24 1.306 -14.098 -3.756 1.00 0.00 H new ATOM 351 N THR A 25 0.118 -11.375 0.085 1.00 0.00 N ATOM 352 CA THR A 25 -0.263 -11.686 1.452 1.00 0.00 C ATOM 353 C THR A 25 -0.950 -10.482 2.101 1.00 0.00 C ATOM 354 O THR A 25 -0.850 -9.362 1.603 1.00 0.00 O ATOM 355 CB THR A 25 0.991 -12.144 2.200 1.00 0.00 C ATOM 356 OG1 THR A 25 2.062 -11.512 1.502 1.00 0.00 O ATOM 357 CG2 THR A 25 1.264 -13.639 2.024 1.00 0.00 C ATOM 0 H THR A 25 0.930 -10.764 -0.003 1.00 0.00 H new ATOM 0 HA THR A 25 -0.993 -12.495 1.484 1.00 0.00 H new ATOM 0 HB THR A 25 0.884 -11.916 3.261 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.914 -11.754 1.922 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.164 -13.912 2.575 1.00 0.00 H new ATOM 0 HG22 THR A 25 0.418 -14.211 2.406 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.404 -13.861 0.966 1.00 0.00 H new ATOM 365 N ILE A 26 -1.634 -10.755 3.203 1.00 0.00 N ATOM 366 CA ILE A 26 -2.339 -9.709 3.925 1.00 0.00 C ATOM 367 C ILE A 26 -1.327 -8.688 4.449 1.00 0.00 C ATOM 368 O ILE A 26 -0.269 -9.060 4.953 1.00 0.00 O ATOM 369 CB ILE A 26 -3.224 -10.314 5.016 1.00 0.00 C ATOM 370 CG1 ILE A 26 -4.180 -11.356 4.431 1.00 0.00 C ATOM 371 CG2 ILE A 26 -3.968 -9.222 5.786 1.00 0.00 C ATOM 372 CD1 ILE A 26 -4.857 -12.162 5.541 1.00 0.00 C ATOM 0 H ILE A 26 -1.715 -11.685 3.613 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.016 -9.175 3.258 1.00 0.00 H new ATOM 0 HB ILE A 26 -2.582 -10.831 5.730 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.937 -10.860 3.823 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -3.632 -12.028 3.771 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.590 -9.679 6.556 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.247 -8.551 6.253 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.598 -8.657 5.099 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -5.531 -12.895 5.099 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -4.099 -12.676 6.132 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -5.424 -11.490 6.185 1.00 0.00 H new ATOM 383 N VAL A 27 -1.689 -7.420 4.313 1.00 0.00 N ATOM 384 CA VAL A 27 -0.827 -6.343 4.767 1.00 0.00 C ATOM 385 C VAL A 27 -1.427 -5.709 6.023 1.00 0.00 C ATOM 386 O VAL A 27 -2.534 -5.174 5.984 1.00 0.00 O ATOM 387 CB VAL A 27 -0.607 -5.337 3.635 1.00 0.00 C ATOM 388 CG1 VAL A 27 0.352 -4.226 4.068 1.00 0.00 C ATOM 389 CG2 VAL A 27 -0.103 -6.035 2.371 1.00 0.00 C ATOM 0 H VAL A 27 -2.568 -7.115 3.895 1.00 0.00 H new ATOM 0 HA VAL A 27 0.156 -6.729 5.037 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.568 -4.878 3.403 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.491 -3.525 3.245 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.065 -3.700 4.927 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.314 -4.661 4.341 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.045 -5.297 1.582 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.843 -6.534 2.583 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -0.837 -6.772 2.045 1.00 0.00 H new ATOM 399 N LYS A 28 -0.671 -5.790 7.108 1.00 0.00 N ATOM 400 CA LYS A 28 -1.116 -5.231 8.373 1.00 0.00 C ATOM 401 C LYS A 28 -0.348 -3.937 8.652 1.00 0.00 C ATOM 402 O LYS A 28 0.862 -3.870 8.436 1.00 0.00 O ATOM 403 CB LYS A 28 -0.995 -6.270 9.489 1.00 0.00 C ATOM 404 CG LYS A 28 -2.295 -7.062 9.645 1.00 0.00 C ATOM 405 CD LYS A 28 -2.031 -8.437 10.259 1.00 0.00 C ATOM 406 CE LYS A 28 -1.639 -9.452 9.182 1.00 0.00 C ATOM 407 NZ LYS A 28 -1.919 -10.830 9.641 1.00 0.00 N ATOM 0 H LYS A 28 0.247 -6.234 7.137 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.173 -4.971 8.324 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.174 -6.952 9.268 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.753 -5.773 10.428 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.990 -6.506 10.275 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.772 -7.180 8.672 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.235 -8.362 11.000 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.922 -8.783 10.783 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.191 -9.249 8.265 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.580 -9.349 8.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.647 -11.505 8.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.373 -11.026 10.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -2.934 -10.929 9.844 1.00 0.00 H new ATOM 416 N CYS A 29 -1.081 -2.942 9.128 1.00 0.00 N ATOM 417 CA CYS A 29 -0.484 -1.654 9.438 1.00 0.00 C ATOM 418 C CYS A 29 0.711 -1.889 10.363 1.00 0.00 C ATOM 419 O CYS A 29 0.638 -2.702 11.283 1.00 0.00 O ATOM 420 CB CYS A 29 -1.502 -0.692 10.055 1.00 0.00 C ATOM 421 SG CYS A 29 -0.953 1.037 9.817 1.00 0.00 S ATOM 0 H CYS A 29 -2.083 -3.001 9.307 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.143 -1.178 8.519 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.479 -0.839 9.594 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.616 -0.903 11.118 1.00 0.00 H new ATOM 0 HG CYS A 29 -1.443 1.782 10.763 1.00 0.00 H new ATOM 426 N ILE A 30 1.785 -1.163 10.088 1.00 0.00 N ATOM 427 CA ILE A 30 2.994 -1.283 10.883 1.00 0.00 C ATOM 428 C ILE A 30 2.810 -0.524 12.199 1.00 0.00 C ATOM 429 O ILE A 30 3.634 -0.637 13.106 1.00 0.00 O ATOM 430 CB ILE A 30 4.213 -0.829 10.077 1.00 0.00 C ATOM 431 CG1 ILE A 30 3.985 0.555 9.468 1.00 0.00 C ATOM 432 CG2 ILE A 30 4.585 -1.868 9.017 1.00 0.00 C ATOM 433 CD1 ILE A 30 5.205 1.453 9.674 1.00 0.00 C ATOM 0 H ILE A 30 1.842 -0.489 9.325 1.00 0.00 H new ATOM 0 HA ILE A 30 3.180 -2.326 11.138 1.00 0.00 H new ATOM 0 HB ILE A 30 5.060 -0.744 10.757 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.777 0.457 8.403 1.00 0.00 H new ATOM 0 HG13 ILE A 30 3.109 1.016 9.923 1.00 0.00 H new ATOM 0 HG21 ILE A 30 5.454 -1.522 8.458 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.819 -2.815 9.503 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.747 -2.008 8.335 1.00 0.00 H new ATOM 0 HD11 ILE A 30 5.016 2.431 9.231 1.00 0.00 H new ATOM 0 HD12 ILE A 30 5.396 1.568 10.741 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.074 1.001 9.197 1.00 0.00 H new ATOM 444 N ILE A 31 1.725 0.235 12.261 1.00 0.00 N ATOM 445 CA ILE A 31 1.424 1.012 13.451 1.00 0.00 C ATOM 446 C ILE A 31 0.796 0.099 14.506 1.00 0.00 C ATOM 447 O ILE A 31 1.485 -0.378 15.407 1.00 0.00 O ATOM 448 CB ILE A 31 0.560 2.223 13.094 1.00 0.00 C ATOM 449 CG1 ILE A 31 1.175 3.015 11.938 1.00 0.00 C ATOM 450 CG2 ILE A 31 0.312 3.101 14.323 1.00 0.00 C ATOM 451 CD1 ILE A 31 2.703 2.984 12.006 1.00 0.00 C ATOM 0 H ILE A 31 1.045 0.328 11.507 1.00 0.00 H new ATOM 0 HA ILE A 31 2.339 1.417 13.883 1.00 0.00 H new ATOM 0 HB ILE A 31 -0.411 1.862 12.755 1.00 0.00 H new ATOM 0 HG12 ILE A 31 0.841 2.598 10.988 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.826 4.047 11.973 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -0.305 3.955 14.042 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.201 2.519 15.088 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.265 3.455 14.715 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.116 3.554 11.174 1.00 0.00 H new ATOM 0 HD12 ILE A 31 3.034 3.424 12.947 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.049 1.952 11.946 1.00 0.00 H new ATOM 462 N CYS A 32 -0.502 -0.117 14.360 1.00 0.00 N ATOM 463 CA CYS A 32 -1.230 -0.965 15.289 1.00 0.00 C ATOM 464 C CYS A 32 -1.227 -2.393 14.740 1.00 0.00 C ATOM 465 O CYS A 32 -0.847 -3.329 15.440 1.00 0.00 O ATOM 466 CB CYS A 32 -2.650 -0.449 15.532 1.00 0.00 C ATOM 467 SG CYS A 32 -3.623 -1.702 16.445 1.00 0.00 S ATOM 0 H CYS A 32 -1.070 0.281 13.612 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.738 -0.950 16.261 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.616 0.481 16.099 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.132 -0.225 14.581 1.00 0.00 H new ATOM 0 HG CYS A 32 -4.826 -1.254 16.648 1.00 0.00 H new ATOM 472 N GLY A 33 -1.654 -2.513 13.493 1.00 0.00 N ATOM 473 CA GLY A 33 -1.706 -3.811 12.842 1.00 0.00 C ATOM 474 C GLY A 33 -3.043 -4.013 12.125 1.00 0.00 C ATOM 475 O GLY A 33 -3.563 -5.126 12.076 1.00 0.00 O ATOM 0 H GLY A 33 -1.967 -1.733 12.915 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.889 -3.895 12.126 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.564 -4.599 13.582 1.00 0.00 H new ATOM 479 N ARG A 34 -3.560 -2.918 11.587 1.00 0.00 N ATOM 480 CA ARG A 34 -4.827 -2.961 10.876 1.00 0.00 C ATOM 481 C ARG A 34 -4.593 -3.253 9.392 1.00 0.00 C ATOM 482 O ARG A 34 -3.581 -2.841 8.827 1.00 0.00 O ATOM 483 CB ARG A 34 -5.582 -1.637 11.015 1.00 0.00 C ATOM 484 CG ARG A 34 -5.488 -0.815 9.728 1.00 0.00 C ATOM 485 CD ARG A 34 -6.050 0.593 9.934 1.00 0.00 C ATOM 486 NE ARG A 34 -7.187 0.551 10.880 1.00 0.00 N ATOM 487 CZ ARG A 34 -7.066 0.706 12.217 1.00 0.00 C ATOM 488 NH1 ARG A 34 -5.855 0.915 12.775 1.00 0.00 N ATOM 489 NH2 ARG A 34 -8.149 0.649 12.968 1.00 0.00 N ATOM 0 H ARG A 34 -3.125 -1.996 11.629 1.00 0.00 H new ATOM 0 HA ARG A 34 -5.428 -3.757 11.317 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -6.628 -1.834 11.250 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -5.171 -1.065 11.847 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -4.448 -0.752 9.408 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -6.037 -1.317 8.931 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -5.271 1.252 10.318 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -6.376 1.007 8.980 1.00 0.00 H new ATOM 0 HE ARG A 34 -8.120 0.395 10.499 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -5.023 0.957 12.187 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -5.772 1.031 13.785 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -9.060 0.490 12.538 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -8.075 0.764 13.979 1.00 0.00 H new ATOM 499 N THR A 35 -5.544 -3.963 8.805 1.00 0.00 N ATOM 500 CA THR A 35 -5.455 -4.316 7.398 1.00 0.00 C ATOM 501 C THR A 35 -5.467 -3.056 6.530 1.00 0.00 C ATOM 502 O THR A 35 -6.388 -2.245 6.620 1.00 0.00 O ATOM 503 CB THR A 35 -6.596 -5.284 7.079 1.00 0.00 C ATOM 504 OG1 THR A 35 -6.606 -6.184 8.183 1.00 0.00 O ATOM 505 CG2 THR A 35 -6.288 -6.176 5.874 1.00 0.00 C ATOM 0 H THR A 35 -6.381 -4.304 9.278 1.00 0.00 H new ATOM 0 HA THR A 35 -4.513 -4.817 7.176 1.00 0.00 H new ATOM 0 HB THR A 35 -7.509 -4.719 6.888 1.00 0.00 H new ATOM 0 HG1 THR A 35 -7.318 -6.846 8.059 1.00 0.00 H new ATOM 0 HG21 THR A 35 -7.130 -6.844 5.691 1.00 0.00 H new ATOM 0 HG22 THR A 35 -6.120 -5.554 4.995 1.00 0.00 H new ATOM 0 HG23 THR A 35 -5.394 -6.766 6.077 1.00 0.00 H new ATOM 513 N VAL A 36 -4.434 -2.931 5.710 1.00 0.00 N ATOM 514 CA VAL A 36 -4.314 -1.783 4.828 1.00 0.00 C ATOM 515 C VAL A 36 -4.437 -2.247 3.375 1.00 0.00 C ATOM 516 O VAL A 36 -4.686 -1.441 2.480 1.00 0.00 O ATOM 517 CB VAL A 36 -3.006 -1.041 5.108 1.00 0.00 C ATOM 518 CG1 VAL A 36 -3.113 -0.206 6.387 1.00 0.00 C ATOM 519 CG2 VAL A 36 -1.829 -2.014 5.188 1.00 0.00 C ATOM 0 H VAL A 36 -3.673 -3.606 5.638 1.00 0.00 H new ATOM 0 HA VAL A 36 -5.121 -1.074 5.014 1.00 0.00 H new ATOM 0 HB VAL A 36 -2.823 -0.361 4.276 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -2.170 0.312 6.564 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -3.914 0.526 6.278 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -3.332 -0.860 7.231 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -0.912 -1.460 5.388 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -2.003 -2.730 5.991 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -1.732 -2.547 4.242 1.00 0.00 H new ATOM 529 N ALA A 37 -4.257 -3.547 3.185 1.00 0.00 N ATOM 530 CA ALA A 37 -4.345 -4.128 1.856 1.00 0.00 C ATOM 531 C ALA A 37 -4.624 -5.627 1.978 1.00 0.00 C ATOM 532 O ALA A 37 -4.038 -6.306 2.819 1.00 0.00 O ATOM 533 CB ALA A 37 -3.056 -3.836 1.085 1.00 0.00 C ATOM 0 H ALA A 37 -4.051 -4.213 3.929 1.00 0.00 H new ATOM 0 HA ALA A 37 -5.168 -3.683 1.296 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -3.122 -4.272 0.088 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.918 -2.758 1.002 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -2.208 -4.270 1.615 1.00 0.00 H new ATOM 539 N GLU A 38 -5.520 -6.101 1.124 1.00 0.00 N ATOM 540 CA GLU A 38 -5.885 -7.507 1.125 1.00 0.00 C ATOM 541 C GLU A 38 -5.690 -8.107 -0.267 1.00 0.00 C ATOM 542 O GLU A 38 -6.047 -7.490 -1.270 1.00 0.00 O ATOM 543 CB GLU A 38 -7.324 -7.699 1.608 1.00 0.00 C ATOM 544 CG GLU A 38 -7.369 -8.573 2.864 1.00 0.00 C ATOM 545 CD GLU A 38 -8.616 -9.459 2.872 1.00 0.00 C ATOM 546 OE1 GLU A 38 -8.814 -10.259 1.947 1.00 0.00 O ATOM 547 OE2 GLU A 38 -9.396 -9.294 3.887 1.00 0.00 O ATOM 0 H GLU A 38 -6.004 -5.536 0.427 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.230 -8.032 1.820 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -7.773 -6.729 1.820 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -7.918 -8.160 0.819 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.476 -9.196 2.910 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -7.362 -7.941 3.752 1.00 0.00 H new ATOM 553 N PRO A 39 -5.107 -9.336 -0.288 1.00 0.00 N ATOM 554 CA PRO A 39 -4.859 -10.027 -1.542 1.00 0.00 C ATOM 555 C PRO A 39 -6.157 -10.594 -2.120 1.00 0.00 C ATOM 556 O PRO A 39 -6.277 -11.803 -2.315 1.00 0.00 O ATOM 557 CB PRO A 39 -3.839 -11.102 -1.204 1.00 0.00 C ATOM 558 CG PRO A 39 -3.902 -11.276 0.305 1.00 0.00 C ATOM 559 CD PRO A 39 -4.671 -10.098 0.879 1.00 0.00 C ATOM 0 HA PRO A 39 -4.477 -9.365 -2.319 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -4.072 -12.036 -1.715 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -2.839 -10.806 -1.522 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -4.394 -12.214 0.561 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -2.898 -11.318 0.727 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -5.521 -10.432 1.474 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -4.041 -9.495 1.533 1.00 0.00 H new ATOM 564 N THR A 40 -7.095 -9.695 -2.379 1.00 0.00 N ATOM 565 CA THR A 40 -8.379 -10.091 -2.933 1.00 0.00 C ATOM 566 C THR A 40 -8.186 -10.808 -4.271 1.00 0.00 C ATOM 567 O THR A 40 -9.049 -11.571 -4.701 1.00 0.00 O ATOM 568 CB THR A 40 -9.256 -8.842 -3.034 1.00 0.00 C ATOM 569 OG1 THR A 40 -10.410 -9.284 -3.744 1.00 0.00 O ATOM 570 CG2 THR A 40 -8.648 -7.771 -3.941 1.00 0.00 C ATOM 0 H THR A 40 -6.992 -8.694 -2.216 1.00 0.00 H new ATOM 0 HA THR A 40 -8.884 -10.809 -2.286 1.00 0.00 H new ATOM 0 HB THR A 40 -9.413 -8.428 -2.038 1.00 0.00 H new ATOM 0 HG1 THR A 40 -11.034 -8.536 -3.853 1.00 0.00 H new ATOM 0 HG21 THR A 40 -9.311 -6.906 -3.978 1.00 0.00 H new ATOM 0 HG22 THR A 40 -7.678 -7.468 -3.547 1.00 0.00 H new ATOM 0 HG23 THR A 40 -8.522 -8.174 -4.946 1.00 0.00 H new ATOM 578 N GLY A 41 -7.046 -10.537 -4.891 1.00 0.00 N ATOM 579 CA GLY A 41 -6.729 -11.146 -6.172 1.00 0.00 C ATOM 580 C GLY A 41 -6.085 -10.130 -7.117 1.00 0.00 C ATOM 581 O GLY A 41 -5.794 -9.003 -6.719 1.00 0.00 O ATOM 0 H GLY A 41 -6.332 -9.905 -4.530 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -6.053 -11.988 -6.021 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -7.637 -11.544 -6.624 1.00 0.00 H new ATOM 585 N GLY A 42 -5.879 -10.566 -8.351 1.00 0.00 N ATOM 586 CA GLY A 42 -5.275 -9.708 -9.356 1.00 0.00 C ATOM 587 C GLY A 42 -3.818 -9.396 -9.007 1.00 0.00 C ATOM 588 O GLY A 42 -2.899 -9.926 -9.629 1.00 0.00 O ATOM 0 H GLY A 42 -6.120 -11.502 -8.678 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -5.323 -10.194 -10.331 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -5.841 -8.780 -9.434 1.00 0.00 H new ATOM 592 N LYS A 43 -3.654 -8.535 -8.012 1.00 0.00 N ATOM 593 CA LYS A 43 -2.325 -8.147 -7.573 1.00 0.00 C ATOM 594 C LYS A 43 -2.433 -7.396 -6.243 1.00 0.00 C ATOM 595 O LYS A 43 -1.750 -6.394 -6.036 1.00 0.00 O ATOM 596 CB LYS A 43 -1.608 -7.356 -8.669 1.00 0.00 C ATOM 597 CG LYS A 43 -2.195 -5.950 -8.806 1.00 0.00 C ATOM 598 CD LYS A 43 -2.856 -5.763 -10.173 1.00 0.00 C ATOM 599 CE LYS A 43 -3.316 -4.316 -10.366 1.00 0.00 C ATOM 600 NZ LYS A 43 -4.756 -4.271 -10.705 1.00 0.00 N ATOM 0 H LYS A 43 -4.419 -8.096 -7.499 1.00 0.00 H new ATOM 0 HA LYS A 43 -1.709 -9.029 -7.394 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -0.545 -7.289 -8.437 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -1.694 -7.884 -9.619 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -2.928 -5.779 -8.017 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -1.407 -5.209 -8.675 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -2.153 -6.033 -10.961 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -3.710 -6.435 -10.263 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -3.133 -3.745 -9.456 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -2.735 -3.846 -11.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -5.052 -3.282 -10.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -4.922 -4.798 -11.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -5.307 -4.701 -9.935 1.00 0.00 H new ATOM 609 N GLY A 44 -3.294 -7.910 -5.378 1.00 0.00 N ATOM 610 CA GLY A 44 -3.499 -7.300 -4.075 1.00 0.00 C ATOM 611 C GLY A 44 -3.989 -5.857 -4.216 1.00 0.00 C ATOM 612 O GLY A 44 -3.256 -4.993 -4.694 1.00 0.00 O ATOM 0 H GLY A 44 -3.858 -8.742 -5.553 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -4.226 -7.881 -3.508 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -2.567 -7.318 -3.510 1.00 0.00 H new ATOM 616 N ASN A 45 -5.225 -5.641 -3.790 1.00 0.00 N ATOM 617 CA ASN A 45 -5.821 -4.318 -3.862 1.00 0.00 C ATOM 618 C ASN A 45 -5.529 -3.561 -2.565 1.00 0.00 C ATOM 619 O ASN A 45 -5.592 -4.136 -1.479 1.00 0.00 O ATOM 620 CB ASN A 45 -7.339 -4.406 -4.027 1.00 0.00 C ATOM 621 CG ASN A 45 -7.848 -3.335 -4.995 1.00 0.00 C ATOM 622 OD1 ASN A 45 -8.079 -3.581 -6.167 1.00 0.00 O ATOM 623 ND2 ASN A 45 -8.009 -2.137 -4.439 1.00 0.00 N ATOM 0 H ASN A 45 -5.830 -6.360 -3.394 1.00 0.00 H new ATOM 0 HA ASN A 45 -5.394 -3.802 -4.722 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -7.612 -5.395 -4.397 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.822 -4.284 -3.057 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -8.345 -1.355 -5.001 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -7.796 -2.001 -3.451 1.00 0.00 H new ATOM 629 N ILE A 46 -5.218 -2.283 -2.720 1.00 0.00 N ATOM 630 CA ILE A 46 -4.917 -1.441 -1.575 1.00 0.00 C ATOM 631 C ILE A 46 -6.222 -0.902 -0.988 1.00 0.00 C ATOM 632 O ILE A 46 -6.938 -0.147 -1.644 1.00 0.00 O ATOM 633 CB ILE A 46 -3.919 -0.348 -1.961 1.00 0.00 C ATOM 634 CG1 ILE A 46 -2.568 -0.952 -2.355 1.00 0.00 C ATOM 635 CG2 ILE A 46 -3.779 0.687 -0.843 1.00 0.00 C ATOM 636 CD1 ILE A 46 -2.396 -0.965 -3.875 1.00 0.00 C ATOM 0 H ILE A 46 -5.168 -1.810 -3.622 1.00 0.00 H new ATOM 0 HA ILE A 46 -4.430 -2.022 -0.792 1.00 0.00 H new ATOM 0 HB ILE A 46 -4.306 0.174 -2.836 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -1.762 -0.377 -1.899 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -2.493 -1.968 -1.968 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -3.064 1.453 -1.143 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -4.747 1.150 -0.652 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -3.426 0.197 0.064 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -1.429 -1.399 -4.128 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -3.190 -1.561 -4.326 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -2.447 0.055 -4.256 1.00 0.00 H new ATOM 647 N LYS A 47 -6.492 -1.310 0.245 1.00 0.00 N ATOM 648 CA LYS A 47 -7.699 -0.876 0.928 1.00 0.00 C ATOM 649 C LYS A 47 -7.401 0.396 1.722 1.00 0.00 C ATOM 650 O LYS A 47 -7.854 0.546 2.856 1.00 0.00 O ATOM 651 CB LYS A 47 -8.269 -2.013 1.779 1.00 0.00 C ATOM 652 CG LYS A 47 -8.076 -3.365 1.089 1.00 0.00 C ATOM 653 CD LYS A 47 -9.332 -4.229 1.216 1.00 0.00 C ATOM 654 CE LYS A 47 -10.055 -4.347 -0.128 1.00 0.00 C ATOM 655 NZ LYS A 47 -11.130 -3.335 -0.228 1.00 0.00 N ATOM 0 H LYS A 47 -5.896 -1.935 0.787 1.00 0.00 H new ATOM 0 HA LYS A 47 -8.477 -0.626 0.207 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -7.779 -2.024 2.752 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -9.330 -1.841 1.959 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -7.842 -3.210 0.036 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -7.226 -3.885 1.531 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -9.060 -5.222 1.575 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -10.003 -3.795 1.957 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -9.344 -4.213 -0.943 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -10.477 -5.346 -0.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -11.611 -3.429 -1.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -11.817 -3.481 0.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -10.719 -2.383 -0.148 1.00 0.00 H new ATOM 664 N ALA A 48 -6.640 1.283 1.095 1.00 0.00 N ATOM 665 CA ALA A 48 -6.277 2.538 1.730 1.00 0.00 C ATOM 666 C ALA A 48 -6.206 3.638 0.669 1.00 0.00 C ATOM 667 O ALA A 48 -6.174 3.352 -0.527 1.00 0.00 O ATOM 668 CB ALA A 48 -4.955 2.366 2.481 1.00 0.00 C ATOM 0 H ALA A 48 -6.266 1.157 0.155 1.00 0.00 H new ATOM 0 HA ALA A 48 -7.031 2.832 2.460 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -4.682 3.308 2.958 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -5.066 1.593 3.242 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -4.173 2.075 1.779 1.00 0.00 H new ATOM 674 N GLU A 49 -6.182 4.874 1.145 1.00 0.00 N ATOM 675 CA GLU A 49 -6.114 6.018 0.252 1.00 0.00 C ATOM 676 C GLU A 49 -4.711 6.146 -0.343 1.00 0.00 C ATOM 677 O GLU A 49 -3.751 6.429 0.374 1.00 0.00 O ATOM 678 CB GLU A 49 -6.521 7.304 0.976 1.00 0.00 C ATOM 679 CG GLU A 49 -6.330 8.526 0.075 1.00 0.00 C ATOM 680 CD GLU A 49 -7.154 9.713 0.578 1.00 0.00 C ATOM 681 OE1 GLU A 49 -6.663 10.504 1.397 1.00 0.00 O ATOM 682 OE2 GLU A 49 -8.343 9.797 0.087 1.00 0.00 O ATOM 0 H GLU A 49 -6.208 5.108 2.137 1.00 0.00 H new ATOM 0 HA GLU A 49 -6.820 5.859 -0.563 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -7.564 7.236 1.286 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -5.926 7.419 1.882 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -5.275 8.798 0.044 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -6.625 8.280 -0.945 1.00 0.00 H new ATOM 688 N ILE A 50 -4.634 5.931 -1.649 1.00 0.00 N ATOM 689 CA ILE A 50 -3.363 6.018 -2.348 1.00 0.00 C ATOM 690 C ILE A 50 -3.065 7.482 -2.673 1.00 0.00 C ATOM 691 O ILE A 50 -3.960 8.231 -3.059 1.00 0.00 O ATOM 692 CB ILE A 50 -3.363 5.102 -3.574 1.00 0.00 C ATOM 693 CG1 ILE A 50 -3.769 3.677 -3.195 1.00 0.00 C ATOM 694 CG2 ILE A 50 -2.010 5.143 -4.288 1.00 0.00 C ATOM 695 CD1 ILE A 50 -3.165 2.659 -4.164 1.00 0.00 C ATOM 0 H ILE A 50 -5.431 5.697 -2.241 1.00 0.00 H new ATOM 0 HA ILE A 50 -2.552 5.661 -1.713 1.00 0.00 H new ATOM 0 HB ILE A 50 -4.110 5.472 -4.277 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -3.438 3.459 -2.180 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -4.856 3.591 -3.202 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -2.036 4.484 -5.156 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -1.801 6.162 -4.613 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -1.228 4.812 -3.605 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -3.469 1.654 -3.872 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -3.517 2.865 -5.175 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -2.078 2.731 -4.137 1.00 0.00 H new ATOM 706 N ILE A 51 -1.801 7.847 -2.507 1.00 0.00 N ATOM 707 CA ILE A 51 -1.373 9.209 -2.777 1.00 0.00 C ATOM 708 C ILE A 51 -0.793 9.284 -4.190 1.00 0.00 C ATOM 709 O ILE A 51 -1.277 10.046 -5.025 1.00 0.00 O ATOM 710 CB ILE A 51 -0.413 9.695 -1.690 1.00 0.00 C ATOM 711 CG1 ILE A 51 -1.177 10.145 -0.444 1.00 0.00 C ATOM 712 CG2 ILE A 51 0.510 10.792 -2.225 1.00 0.00 C ATOM 713 CD1 ILE A 51 -1.680 8.941 0.355 1.00 0.00 C ATOM 0 H ILE A 51 -1.060 7.222 -2.189 1.00 0.00 H new ATOM 0 HA ILE A 51 -2.223 9.890 -2.744 1.00 0.00 H new ATOM 0 HB ILE A 51 0.219 8.858 -1.394 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -0.529 10.757 0.183 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -2.021 10.770 -0.736 1.00 0.00 H new ATOM 0 HG21 ILE A 51 1.183 11.120 -1.432 1.00 0.00 H new ATOM 0 HG22 ILE A 51 1.094 10.402 -3.058 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -0.088 11.637 -2.566 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -2.220 9.289 1.236 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -2.347 8.344 -0.267 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -0.832 8.331 0.666 1.00 0.00 H new ATOM 724 N GLU A 52 0.239 8.483 -4.415 1.00 0.00 N ATOM 725 CA GLU A 52 0.892 8.449 -5.713 1.00 0.00 C ATOM 726 C GLU A 52 2.115 7.531 -5.669 1.00 0.00 C ATOM 727 O GLU A 52 2.308 6.794 -4.703 1.00 0.00 O ATOM 728 CB GLU A 52 1.279 9.858 -6.169 1.00 0.00 C ATOM 729 CG GLU A 52 0.880 10.090 -7.628 1.00 0.00 C ATOM 730 CD GLU A 52 -0.344 11.004 -7.721 1.00 0.00 C ATOM 731 OE1 GLU A 52 -1.456 10.589 -7.365 1.00 0.00 O ATOM 732 OE2 GLU A 52 -0.108 12.185 -8.184 1.00 0.00 O ATOM 0 H GLU A 52 0.639 7.853 -3.720 1.00 0.00 H new ATOM 0 HA GLU A 52 0.188 8.047 -6.442 1.00 0.00 H new ATOM 0 HB2 GLU A 52 0.792 10.597 -5.533 1.00 0.00 H new ATOM 0 HB3 GLU A 52 2.354 9.999 -6.055 1.00 0.00 H new ATOM 0 HG2 GLU A 52 1.714 10.536 -8.171 1.00 0.00 H new ATOM 0 HG3 GLU A 52 0.663 9.135 -8.106 1.00 0.00 H new ATOM 738 N TYR A 53 2.910 7.607 -6.726 1.00 0.00 N ATOM 739 CA TYR A 53 4.109 6.791 -6.820 1.00 0.00 C ATOM 740 C TYR A 53 5.215 7.338 -5.915 1.00 0.00 C ATOM 741 O TYR A 53 5.353 8.550 -5.759 1.00 0.00 O ATOM 742 CB TYR A 53 4.568 6.881 -8.276 1.00 0.00 C ATOM 743 CG TYR A 53 3.688 6.100 -9.255 1.00 0.00 C ATOM 744 CD1 TYR A 53 3.866 4.740 -9.406 1.00 0.00 C ATOM 745 CD2 TYR A 53 2.718 6.755 -9.986 1.00 0.00 C ATOM 746 CE1 TYR A 53 3.038 4.004 -10.327 1.00 0.00 C ATOM 747 CE2 TYR A 53 1.891 6.019 -10.906 1.00 0.00 C ATOM 748 CZ TYR A 53 2.092 4.680 -11.032 1.00 0.00 C ATOM 749 OH TYR A 53 1.310 3.985 -11.902 1.00 0.00 O ATOM 0 H TYR A 53 2.748 8.221 -7.524 1.00 0.00 H new ATOM 0 HA TYR A 53 3.902 5.767 -6.510 1.00 0.00 H new ATOM 0 HB2 TYR A 53 4.587 7.929 -8.576 1.00 0.00 H new ATOM 0 HB3 TYR A 53 5.591 6.511 -8.348 1.00 0.00 H new ATOM 0 HD1 TYR A 53 4.626 4.228 -8.834 1.00 0.00 H new ATOM 0 HD2 TYR A 53 2.579 7.820 -9.868 1.00 0.00 H new ATOM 0 HE1 TYR A 53 3.166 2.939 -10.455 1.00 0.00 H new ATOM 0 HE2 TYR A 53 1.128 6.519 -11.483 1.00 0.00 H new ATOM 0 HH TYR A 53 0.678 4.597 -12.334 1.00 0.00 H new ATOM 758 N VAL A 54 5.976 6.417 -5.341 1.00 0.00 N ATOM 759 CA VAL A 54 7.065 6.791 -4.456 1.00 0.00 C ATOM 760 C VAL A 54 8.341 6.985 -5.279 1.00 0.00 C ATOM 761 O VAL A 54 8.356 6.718 -6.479 1.00 0.00 O ATOM 762 CB VAL A 54 7.222 5.748 -3.348 1.00 0.00 C ATOM 763 CG1 VAL A 54 7.407 6.418 -1.986 1.00 0.00 C ATOM 764 CG2 VAL A 54 6.032 4.786 -3.329 1.00 0.00 C ATOM 0 H VAL A 54 5.859 5.412 -5.472 1.00 0.00 H new ATOM 0 HA VAL A 54 6.848 7.739 -3.963 1.00 0.00 H new ATOM 0 HB VAL A 54 8.120 5.167 -3.559 1.00 0.00 H new ATOM 0 HG11 VAL A 54 7.516 5.654 -1.216 1.00 0.00 H new ATOM 0 HG12 VAL A 54 8.300 7.043 -2.006 1.00 0.00 H new ATOM 0 HG13 VAL A 54 6.537 7.036 -1.763 1.00 0.00 H new ATOM 0 HG21 VAL A 54 6.168 4.055 -2.532 1.00 0.00 H new ATOM 0 HG22 VAL A 54 5.114 5.347 -3.154 1.00 0.00 H new ATOM 0 HG23 VAL A 54 5.965 4.271 -4.287 1.00 0.00 H new ATOM 774 N ASP A 55 9.380 7.448 -4.599 1.00 0.00 N ATOM 775 CA ASP A 55 10.658 7.681 -5.252 1.00 0.00 C ATOM 776 C ASP A 55 11.612 6.533 -4.917 1.00 0.00 C ATOM 777 O ASP A 55 12.672 6.405 -5.530 1.00 0.00 O ATOM 778 CB ASP A 55 11.295 8.984 -4.766 1.00 0.00 C ATOM 779 CG ASP A 55 11.605 10.001 -5.865 1.00 0.00 C ATOM 780 OD1 ASP A 55 11.815 9.637 -7.032 1.00 0.00 O ATOM 781 OD2 ASP A 55 11.628 11.233 -5.478 1.00 0.00 O ATOM 0 H ASP A 55 9.363 7.668 -3.603 1.00 0.00 H new ATOM 0 HA ASP A 55 10.483 7.745 -6.326 1.00 0.00 H new ATOM 0 HB2 ASP A 55 10.628 9.448 -4.040 1.00 0.00 H new ATOM 0 HB3 ASP A 55 12.220 8.745 -4.241 1.00 0.00 H new ATOM 786 N GLN A 56 11.203 5.729 -3.948 1.00 0.00 N ATOM 787 CA GLN A 56 12.010 4.596 -3.524 1.00 0.00 C ATOM 788 C GLN A 56 11.937 3.476 -4.563 1.00 0.00 C ATOM 789 O GLN A 56 11.061 2.616 -4.493 1.00 0.00 O ATOM 790 CB GLN A 56 11.572 4.097 -2.147 1.00 0.00 C ATOM 791 CG GLN A 56 12.561 4.535 -1.065 1.00 0.00 C ATOM 792 CD GLN A 56 13.925 3.869 -1.266 1.00 0.00 C ATOM 793 OE1 GLN A 56 14.079 2.665 -1.149 1.00 0.00 O ATOM 794 NE2 GLN A 56 14.901 4.718 -1.573 1.00 0.00 N ATOM 0 H GLN A 56 10.323 5.839 -3.443 1.00 0.00 H new ATOM 0 HA GLN A 56 13.047 4.922 -3.442 1.00 0.00 H new ATOM 0 HB2 GLN A 56 10.579 4.483 -1.915 1.00 0.00 H new ATOM 0 HB3 GLN A 56 11.497 3.010 -2.157 1.00 0.00 H new ATOM 0 HG2 GLN A 56 12.675 5.619 -1.088 1.00 0.00 H new ATOM 0 HG3 GLN A 56 12.168 4.277 -0.082 1.00 0.00 H new ATOM 0 HE21 GLN A 56 14.702 5.715 -1.655 1.00 0.00 H new ATOM 0 HE22 GLN A 56 15.848 4.372 -1.726 1.00 0.00 H new ATOM 801 N ILE A 57 12.869 3.522 -5.503 1.00 0.00 N ATOM 802 CA ILE A 57 12.922 2.521 -6.555 1.00 0.00 C ATOM 803 C ILE A 57 13.533 1.234 -5.999 1.00 0.00 C ATOM 804 O ILE A 57 14.030 1.215 -4.873 1.00 0.00 O ATOM 805 CB ILE A 57 13.654 3.070 -7.782 1.00 0.00 C ATOM 806 CG1 ILE A 57 13.224 4.507 -8.080 1.00 0.00 C ATOM 807 CG2 ILE A 57 13.464 2.151 -8.991 1.00 0.00 C ATOM 808 CD1 ILE A 57 13.890 5.026 -9.356 1.00 0.00 C ATOM 0 H ILE A 57 13.594 4.237 -5.558 1.00 0.00 H new ATOM 0 HA ILE A 57 11.917 2.275 -6.897 1.00 0.00 H new ATOM 0 HB ILE A 57 14.721 3.094 -7.561 1.00 0.00 H new ATOM 0 HG12 ILE A 57 12.140 4.551 -8.188 1.00 0.00 H new ATOM 0 HG13 ILE A 57 13.487 5.151 -7.241 1.00 0.00 H new ATOM 0 HG21 ILE A 57 13.994 2.564 -9.849 1.00 0.00 H new ATOM 0 HG22 ILE A 57 13.860 1.162 -8.762 1.00 0.00 H new ATOM 0 HG23 ILE A 57 12.402 2.072 -9.224 1.00 0.00 H new ATOM 0 HD11 ILE A 57 13.567 6.050 -9.545 1.00 0.00 H new ATOM 0 HD12 ILE A 57 14.973 5.004 -9.236 1.00 0.00 H new ATOM 0 HD13 ILE A 57 13.605 4.395 -10.198 1.00 0.00 H new ATOM 819 N GLU A 58 13.479 0.190 -6.813 1.00 0.00 N ATOM 820 CA GLU A 58 14.021 -1.098 -6.415 1.00 0.00 C ATOM 821 C GLU A 58 15.543 -1.013 -6.274 1.00 0.00 C ATOM 822 O GLU A 58 16.088 -1.305 -5.212 1.00 0.00 O ATOM 823 CB GLU A 58 13.623 -2.191 -7.410 1.00 0.00 C ATOM 824 CG GLU A 58 13.517 -3.551 -6.716 1.00 0.00 C ATOM 825 CD GLU A 58 12.116 -3.762 -6.136 1.00 0.00 C ATOM 826 OE1 GLU A 58 11.967 -3.897 -4.912 1.00 0.00 O ATOM 827 OE2 GLU A 58 11.164 -3.783 -7.005 1.00 0.00 O ATOM 0 H GLU A 58 13.068 0.210 -7.746 1.00 0.00 H new ATOM 0 HA GLU A 58 13.600 -1.364 -5.445 1.00 0.00 H new ATOM 0 HB2 GLU A 58 12.668 -1.938 -7.871 1.00 0.00 H new ATOM 0 HB3 GLU A 58 14.360 -2.244 -8.212 1.00 0.00 H new ATOM 0 HG2 GLU A 58 13.744 -4.345 -7.427 1.00 0.00 H new ATOM 0 HG3 GLU A 58 14.258 -3.616 -5.919 1.00 0.00 H new TER 833 GLU A 58