USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 491 hydrogens (4 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 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 11 SER OG : rot -170:sc= 0 USER MOD Single : A 1 LEU N :NH3+ 159:sc= -0.161 (180deg=-0.723) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -169:sc= 0.0517 (180deg=-0.00392) USER MOD Single : A 12 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00387) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 MET CE :methyl 175:sc= 0 (180deg=-0.0188) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0713) USER MOD Single : A 45 SER OG : rot 180:sc= 0.0902 USER MOD Single : A 46 SER OG : rot -22:sc= 1.45 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot 81:sc= 1.34 USER MOD Single : A 55 ASN : amide:sc= -0.453 X(o=-0.45,f=-0.25) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.235 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 ASN : amide:sc= -2.17! C(o=-2.2!,f=-7.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -4.380 8.268 9.865 1.00 0.00 N ATOM 2 CA LEU A 1 -4.530 7.796 8.498 1.00 0.00 C ATOM 3 C LEU A 1 -3.201 7.209 8.018 1.00 0.00 C ATOM 4 O LEU A 1 -2.550 7.774 7.140 1.00 0.00 O ATOM 5 CB LEU A 1 -5.069 8.913 7.602 1.00 0.00 C ATOM 6 CG LEU A 1 -4.430 10.291 7.790 1.00 0.00 C ATOM 7 CD1 LEU A 1 -3.785 10.777 6.491 1.00 0.00 C ATOM 8 CD2 LEU A 1 -5.445 11.296 8.337 1.00 0.00 C ATOM 0 H1 LEU A 1 -5.123 8.965 10.075 1.00 0.00 H new ATOM 0 H2 LEU A 1 -4.463 7.465 10.521 1.00 0.00 H new ATOM 0 H3 LEU A 1 -3.447 8.712 9.978 1.00 0.00 H new ATOM 0 HA LEU A 1 -5.269 6.996 8.449 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -4.938 8.613 6.562 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -6.141 9.005 7.775 1.00 0.00 H new ATOM 0 HG LEU A 1 -3.635 10.201 8.531 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -3.338 11.758 6.652 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -3.012 10.073 6.183 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -4.544 10.847 5.712 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -4.965 12.267 8.461 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -6.277 11.389 7.639 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -5.817 10.949 9.301 1.00 0.00 H new ATOM 20 N LYS A 2 -2.838 6.083 8.614 1.00 0.00 N ATOM 21 CA LYS A 2 -1.599 5.413 8.257 1.00 0.00 C ATOM 22 C LYS A 2 -1.916 4.185 7.401 1.00 0.00 C ATOM 23 O LYS A 2 -2.457 3.199 7.900 1.00 0.00 O ATOM 24 CB LYS A 2 -0.782 5.094 9.511 1.00 0.00 C ATOM 25 CG LYS A 2 0.580 4.502 9.143 1.00 0.00 C ATOM 26 CD LYS A 2 1.497 4.434 10.366 1.00 0.00 C ATOM 27 CE LYS A 2 2.782 3.668 10.045 1.00 0.00 C ATOM 28 NZ LYS A 2 2.551 2.209 10.132 1.00 0.00 N ATOM 0 H LYS A 2 -3.380 5.618 9.342 1.00 0.00 H new ATOM 0 HA LYS A 2 -0.972 6.069 7.654 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -0.641 6.002 10.098 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -1.331 4.391 10.138 1.00 0.00 H new ATOM 0 HG2 LYS A 2 0.446 3.503 8.728 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.047 5.109 8.367 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.744 5.443 10.697 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.975 3.947 11.190 1.00 0.00 H new ATOM 0 HE2 LYS A 2 3.127 3.928 9.044 1.00 0.00 H new ATOM 0 HE3 LYS A 2 3.569 3.960 10.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 3.433 1.704 9.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 2.243 1.963 11.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 1.815 1.933 9.452 1.00 0.00 H new ATOM 42 N CYS A 3 -1.566 4.285 6.127 1.00 0.00 N ATOM 43 CA CYS A 3 -1.806 3.195 5.197 1.00 0.00 C ATOM 44 C CYS A 3 -0.454 2.614 4.778 1.00 0.00 C ATOM 45 O CYS A 3 0.512 3.353 4.592 1.00 0.00 O ATOM 46 CB CYS A 3 -2.630 3.651 3.992 1.00 0.00 C ATOM 47 SG CYS A 3 -4.175 4.539 4.410 1.00 0.00 S ATOM 0 H CYS A 3 -1.118 5.104 5.717 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.397 2.420 5.685 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.012 4.299 3.371 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.881 2.778 3.390 1.00 0.00 H new ATOM 52 N LYS A 4 -0.429 1.297 4.641 1.00 0.00 N ATOM 53 CA LYS A 4 0.789 0.609 4.247 1.00 0.00 C ATOM 54 C LYS A 4 0.724 0.283 2.753 1.00 0.00 C ATOM 55 O LYS A 4 -0.361 0.177 2.184 1.00 0.00 O ATOM 56 CB LYS A 4 1.024 -0.615 5.134 1.00 0.00 C ATOM 57 CG LYS A 4 1.365 -0.197 6.566 1.00 0.00 C ATOM 58 CD LYS A 4 1.972 -1.364 7.347 1.00 0.00 C ATOM 59 CE LYS A 4 3.378 -1.691 6.841 1.00 0.00 C ATOM 60 NZ LYS A 4 3.445 -3.090 6.364 1.00 0.00 N ATOM 0 H LYS A 4 -1.232 0.688 4.796 1.00 0.00 H new ATOM 0 HA LYS A 4 1.656 1.253 4.396 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.133 -1.243 5.137 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.836 -1.216 4.724 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.066 0.637 6.548 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.465 0.154 7.071 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.012 -1.115 8.407 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.334 -2.242 7.250 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.647 -1.012 6.032 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.103 -1.538 7.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.406 -3.295 6.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.209 -3.735 7.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.767 -3.225 5.587 1.00 0.00 H new ATOM 74 N LYS A 5 1.900 0.132 2.162 1.00 0.00 N ATOM 75 CA LYS A 5 1.991 -0.180 0.746 1.00 0.00 C ATOM 76 C LYS A 5 2.642 -1.553 0.571 1.00 0.00 C ATOM 77 O LYS A 5 2.920 -2.242 1.552 1.00 0.00 O ATOM 78 CB LYS A 5 2.712 0.942 -0.005 1.00 0.00 C ATOM 79 CG LYS A 5 1.765 2.111 -0.283 1.00 0.00 C ATOM 80 CD LYS A 5 1.890 3.187 0.798 1.00 0.00 C ATOM 81 CE LYS A 5 0.838 4.282 0.606 1.00 0.00 C ATOM 82 NZ LYS A 5 1.147 5.452 1.458 1.00 0.00 N ATOM 0 H LYS A 5 2.798 0.220 2.638 1.00 0.00 H new ATOM 0 HA LYS A 5 0.996 -0.240 0.305 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.562 1.290 0.582 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.109 0.559 -0.945 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.991 2.542 -1.258 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.738 1.749 -0.324 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.773 2.734 1.782 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.887 3.626 0.766 1.00 0.00 H new ATOM 0 HE2 LYS A 5 0.807 4.585 -0.441 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -0.150 3.894 0.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 0.336 6.103 1.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.338 5.133 2.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.984 5.943 1.084 1.00 0.00 H new ATOM 96 N LEU A 6 2.867 -1.911 -0.685 1.00 0.00 N ATOM 97 CA LEU A 6 3.480 -3.190 -1.000 1.00 0.00 C ATOM 98 C LEU A 6 4.982 -2.991 -1.217 1.00 0.00 C ATOM 99 O LEU A 6 5.396 -2.042 -1.881 1.00 0.00 O ATOM 100 CB LEU A 6 2.769 -3.848 -2.185 1.00 0.00 C ATOM 101 CG LEU A 6 1.594 -4.764 -1.837 1.00 0.00 C ATOM 102 CD1 LEU A 6 0.262 -4.116 -2.220 1.00 0.00 C ATOM 103 CD2 LEU A 6 1.766 -6.143 -2.477 1.00 0.00 C ATOM 0 H LEU A 6 2.636 -1.338 -1.496 1.00 0.00 H new ATOM 0 HA LEU A 6 3.367 -3.882 -0.166 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.407 -3.062 -2.848 1.00 0.00 H new ATOM 0 HB3 LEU A 6 3.502 -4.427 -2.747 1.00 0.00 H new ATOM 0 HG LEU A 6 1.582 -4.910 -0.757 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.557 -4.788 -1.962 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.145 -3.177 -1.679 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.247 -3.921 -3.292 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.917 -6.775 -2.214 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.818 -6.037 -3.561 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.686 -6.601 -2.113 1.00 0.00 H new ATOM 115 N VAL A 7 5.756 -3.902 -0.646 1.00 0.00 N ATOM 116 CA VAL A 7 7.202 -3.838 -0.769 1.00 0.00 C ATOM 117 C VAL A 7 7.572 -3.481 -2.210 1.00 0.00 C ATOM 118 O VAL A 7 6.802 -3.738 -3.134 1.00 0.00 O ATOM 119 CB VAL A 7 7.825 -5.155 -0.300 1.00 0.00 C ATOM 120 CG1 VAL A 7 8.669 -5.787 -1.409 1.00 0.00 C ATOM 121 CG2 VAL A 7 8.654 -4.948 0.969 1.00 0.00 C ATOM 0 H VAL A 7 5.409 -4.688 -0.097 1.00 0.00 H new ATOM 0 HA VAL A 7 7.606 -3.055 -0.127 1.00 0.00 H new ATOM 0 HB VAL A 7 7.014 -5.843 -0.062 1.00 0.00 H new ATOM 0 HG11 VAL A 7 9.100 -6.721 -1.050 1.00 0.00 H new ATOM 0 HG12 VAL A 7 8.039 -5.987 -2.276 1.00 0.00 H new ATOM 0 HG13 VAL A 7 9.469 -5.103 -1.692 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.085 -5.899 1.281 1.00 0.00 H new ATOM 0 HG22 VAL A 7 9.454 -4.235 0.769 1.00 0.00 H new ATOM 0 HG23 VAL A 7 8.014 -4.562 1.763 1.00 0.00 H new ATOM 131 N PRO A 8 8.782 -2.878 -2.360 1.00 0.00 N ATOM 132 CA PRO A 8 9.632 -2.610 -1.213 1.00 0.00 C ATOM 133 C PRO A 8 9.103 -1.424 -0.403 1.00 0.00 C ATOM 134 O PRO A 8 9.692 -1.046 0.608 1.00 0.00 O ATOM 135 CB PRO A 8 11.013 -2.362 -1.796 1.00 0.00 C ATOM 136 CG PRO A 8 10.794 -2.042 -3.266 1.00 0.00 C ATOM 137 CD PRO A 8 9.370 -2.438 -3.621 1.00 0.00 C ATOM 0 HA PRO A 8 9.656 -3.438 -0.505 1.00 0.00 H new ATOM 0 HB2 PRO A 8 11.509 -1.536 -1.286 1.00 0.00 H new ATOM 0 HB3 PRO A 8 11.650 -3.239 -1.678 1.00 0.00 H new ATOM 0 HG2 PRO A 8 10.953 -0.980 -3.454 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.507 -2.586 -3.886 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.819 -1.598 -4.043 1.00 0.00 H new ATOM 0 HD3 PRO A 8 9.354 -3.235 -4.365 1.00 0.00 H new ATOM 145 N LEU A 9 7.997 -0.871 -0.879 1.00 0.00 N ATOM 146 CA LEU A 9 7.382 0.264 -0.212 1.00 0.00 C ATOM 147 C LEU A 9 6.910 -0.161 1.179 1.00 0.00 C ATOM 148 O LEU A 9 6.185 -1.146 1.319 1.00 0.00 O ATOM 149 CB LEU A 9 6.273 0.860 -1.082 1.00 0.00 C ATOM 150 CG LEU A 9 6.112 2.380 -1.015 1.00 0.00 C ATOM 151 CD1 LEU A 9 5.016 2.858 -1.971 1.00 0.00 C ATOM 152 CD2 LEU A 9 5.861 2.842 0.421 1.00 0.00 C ATOM 0 H LEU A 9 7.511 -1.188 -1.718 1.00 0.00 H new ATOM 0 HA LEU A 9 8.110 1.063 -0.071 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.461 0.580 -2.118 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.327 0.401 -0.795 1.00 0.00 H new ATOM 0 HG LEU A 9 7.046 2.837 -1.341 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.922 3.942 -1.904 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.277 2.579 -2.992 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.068 2.394 -1.699 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.750 3.926 0.440 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.950 2.377 0.799 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.703 2.552 1.049 1.00 0.00 H new ATOM 164 N PHE A 10 7.340 0.601 2.174 1.00 0.00 N ATOM 165 CA PHE A 10 6.970 0.315 3.550 1.00 0.00 C ATOM 166 C PHE A 10 5.680 1.042 3.934 1.00 0.00 C ATOM 167 O PHE A 10 4.798 1.232 3.098 1.00 0.00 O ATOM 168 CB PHE A 10 8.111 0.823 4.434 1.00 0.00 C ATOM 169 CG PHE A 10 8.290 0.034 5.733 1.00 0.00 C ATOM 170 CD1 PHE A 10 8.344 -1.324 5.701 1.00 0.00 C ATOM 171 CD2 PHE A 10 8.395 0.691 6.919 1.00 0.00 C ATOM 172 CE1 PHE A 10 8.511 -2.057 6.906 1.00 0.00 C ATOM 173 CE2 PHE A 10 8.562 -0.041 8.124 1.00 0.00 C ATOM 174 CZ PHE A 10 8.616 -1.399 8.092 1.00 0.00 C ATOM 0 H PHE A 10 7.941 1.416 2.055 1.00 0.00 H new ATOM 0 HA PHE A 10 6.803 -0.755 3.676 1.00 0.00 H new ATOM 0 HB2 PHE A 10 9.041 0.785 3.867 1.00 0.00 H new ATOM 0 HB3 PHE A 10 7.929 1.870 4.679 1.00 0.00 H new ATOM 0 HD1 PHE A 10 8.260 -1.846 4.759 1.00 0.00 H new ATOM 0 HD2 PHE A 10 8.351 1.770 6.944 1.00 0.00 H new ATOM 0 HE1 PHE A 10 8.555 -3.136 6.881 1.00 0.00 H new ATOM 0 HE2 PHE A 10 8.646 0.481 9.066 1.00 0.00 H new ATOM 0 HZ PHE A 10 8.742 -1.956 9.009 1.00 0.00 H new ATOM 184 N SER A 11 5.611 1.430 5.199 1.00 0.00 N ATOM 185 CA SER A 11 4.443 2.133 5.703 1.00 0.00 C ATOM 186 C SER A 11 4.601 3.638 5.481 1.00 0.00 C ATOM 187 O SER A 11 5.718 4.154 5.476 1.00 0.00 O ATOM 188 CB SER A 11 4.221 1.836 7.188 1.00 0.00 C ATOM 189 OG SER A 11 5.225 2.430 8.007 1.00 0.00 O ATOM 0 H SER A 11 6.344 1.271 5.890 1.00 0.00 H new ATOM 0 HA SER A 11 3.569 1.782 5.154 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.241 2.207 7.489 1.00 0.00 H new ATOM 0 HB3 SER A 11 4.216 0.757 7.345 1.00 0.00 H new ATOM 0 HG SER A 11 5.142 2.092 8.923 1.00 0.00 H new ATOM 195 N LYS A 12 3.468 4.300 5.302 1.00 0.00 N ATOM 196 CA LYS A 12 3.466 5.736 5.079 1.00 0.00 C ATOM 197 C LYS A 12 2.077 6.295 5.394 1.00 0.00 C ATOM 198 O LYS A 12 1.074 5.601 5.235 1.00 0.00 O ATOM 199 CB LYS A 12 3.953 6.059 3.665 1.00 0.00 C ATOM 200 CG LYS A 12 3.782 7.547 3.353 1.00 0.00 C ATOM 201 CD LYS A 12 4.463 7.912 2.033 1.00 0.00 C ATOM 202 CE LYS A 12 4.249 9.389 1.695 1.00 0.00 C ATOM 203 NZ LYS A 12 5.108 10.245 2.544 1.00 0.00 N ATOM 0 H LYS A 12 2.544 3.868 5.307 1.00 0.00 H new ATOM 0 HA LYS A 12 4.168 6.227 5.753 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.002 5.781 3.566 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.396 5.465 2.940 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.721 7.791 3.299 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.205 8.143 4.162 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.530 7.702 2.100 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.066 7.290 1.231 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.477 9.564 0.644 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.202 9.654 1.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.975 11.242 2.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.848 10.115 3.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.104 9.980 2.408 1.00 0.00 H new ATOM 217 N THR A 13 2.064 7.544 5.836 1.00 0.00 N ATOM 218 CA THR A 13 0.815 8.204 6.175 1.00 0.00 C ATOM 219 C THR A 13 0.203 8.857 4.934 1.00 0.00 C ATOM 220 O THR A 13 0.842 9.683 4.283 1.00 0.00 O ATOM 221 CB THR A 13 1.096 9.195 7.307 1.00 0.00 C ATOM 222 OG1 THR A 13 1.775 8.417 8.288 1.00 0.00 O ATOM 223 CG2 THR A 13 -0.181 9.654 8.013 1.00 0.00 C ATOM 0 H THR A 13 2.898 8.116 5.967 1.00 0.00 H new ATOM 0 HA THR A 13 0.072 7.488 6.527 1.00 0.00 H new ATOM 0 HB THR A 13 1.622 10.063 6.908 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.997 8.982 9.057 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.074 10.356 8.807 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.838 10.143 7.294 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.690 8.791 8.441 1.00 0.00 H new ATOM 231 N CYS A 14 -1.028 8.463 4.643 1.00 0.00 N ATOM 232 CA CYS A 14 -1.734 8.999 3.492 1.00 0.00 C ATOM 233 C CYS A 14 -1.528 10.515 3.466 1.00 0.00 C ATOM 234 O CYS A 14 -1.996 11.224 4.356 1.00 0.00 O ATOM 235 CB CYS A 14 -3.217 8.625 3.512 1.00 0.00 C ATOM 236 SG CYS A 14 -3.572 6.874 3.117 1.00 0.00 S ATOM 0 H CYS A 14 -1.555 7.778 5.185 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.330 8.562 2.579 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.621 8.849 4.499 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.747 9.258 2.800 1.00 0.00 H new ATOM 241 N PRO A 15 -0.810 10.980 2.409 1.00 0.00 N ATOM 242 CA PRO A 15 -0.537 12.399 2.255 1.00 0.00 C ATOM 243 C PRO A 15 -1.783 13.149 1.782 1.00 0.00 C ATOM 244 O PRO A 15 -2.763 12.532 1.368 1.00 0.00 O ATOM 245 CB PRO A 15 0.613 12.473 1.264 1.00 0.00 C ATOM 246 CG PRO A 15 0.634 11.132 0.548 1.00 0.00 C ATOM 247 CD PRO A 15 -0.241 10.170 1.336 1.00 0.00 C ATOM 0 HA PRO A 15 -0.267 12.880 3.195 1.00 0.00 H new ATOM 0 HB2 PRO A 15 0.468 13.290 0.558 1.00 0.00 H new ATOM 0 HB3 PRO A 15 1.558 12.657 1.775 1.00 0.00 H new ATOM 0 HG2 PRO A 15 0.263 11.238 -0.472 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.653 10.752 0.479 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.021 9.740 0.708 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.342 9.339 1.734 1.00 0.00 H new ATOM 255 N ALA A 16 -1.705 14.469 1.860 1.00 0.00 N ATOM 256 CA ALA A 16 -2.815 15.310 1.445 1.00 0.00 C ATOM 257 C ALA A 16 -3.433 14.739 0.168 1.00 0.00 C ATOM 258 O ALA A 16 -2.721 14.439 -0.790 1.00 0.00 O ATOM 259 CB ALA A 16 -2.326 16.749 1.263 1.00 0.00 C ATOM 0 H ALA A 16 -0.890 14.977 2.204 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.592 15.324 2.209 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.159 17.380 0.952 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.924 17.119 2.206 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.547 16.775 0.501 1.00 0.00 H new ATOM 265 N GLY A 17 -4.751 14.605 0.194 1.00 0.00 N ATOM 266 CA GLY A 17 -5.472 14.074 -0.950 1.00 0.00 C ATOM 267 C GLY A 17 -6.186 12.770 -0.591 1.00 0.00 C ATOM 268 O GLY A 17 -7.349 12.578 -0.943 1.00 0.00 O ATOM 0 H GLY A 17 -5.338 14.855 0.990 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.200 14.807 -1.298 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.778 13.898 -1.772 1.00 0.00 H new ATOM 272 N LYS A 18 -5.461 11.907 0.105 1.00 0.00 N ATOM 273 CA LYS A 18 -6.010 10.626 0.515 1.00 0.00 C ATOM 274 C LYS A 18 -6.065 10.565 2.043 1.00 0.00 C ATOM 275 O LYS A 18 -5.122 10.977 2.718 1.00 0.00 O ATOM 276 CB LYS A 18 -5.223 9.477 -0.118 1.00 0.00 C ATOM 277 CG LYS A 18 -5.189 9.611 -1.642 1.00 0.00 C ATOM 278 CD LYS A 18 -3.907 10.307 -2.103 1.00 0.00 C ATOM 279 CE LYS A 18 -3.879 10.453 -3.625 1.00 0.00 C ATOM 280 NZ LYS A 18 -2.644 11.145 -4.057 1.00 0.00 N ATOM 0 H LYS A 18 -4.497 12.070 0.396 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.033 10.518 0.154 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.206 9.469 0.273 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -5.677 8.525 0.157 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.255 8.624 -2.099 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.056 10.178 -1.980 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.836 11.290 -1.638 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.040 9.735 -1.773 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.934 9.469 -4.092 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.752 11.013 -3.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.641 11.236 -5.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.607 12.091 -3.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.814 10.595 -3.755 1.00 0.00 H new ATOM 294 N ASN A 19 -7.177 10.048 2.544 1.00 0.00 N ATOM 295 CA ASN A 19 -7.367 9.929 3.979 1.00 0.00 C ATOM 296 C ASN A 19 -7.947 8.550 4.299 1.00 0.00 C ATOM 297 O ASN A 19 -8.346 8.288 5.433 1.00 0.00 O ATOM 298 CB ASN A 19 -8.345 10.985 4.496 1.00 0.00 C ATOM 299 CG ASN A 19 -7.756 12.391 4.362 1.00 0.00 C ATOM 300 OD1 ASN A 19 -7.146 12.926 5.273 1.00 0.00 O ATOM 301 ND2 ASN A 19 -7.971 12.957 3.178 1.00 0.00 N ATOM 0 H ASN A 19 -7.956 9.707 1.981 1.00 0.00 H new ATOM 0 HA ASN A 19 -6.399 10.070 4.460 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -9.280 10.924 3.939 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -8.583 10.785 5.541 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -7.617 13.895 2.989 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -8.490 12.453 2.459 1.00 0.00 H new ATOM 308 N LEU A 20 -7.977 7.704 3.280 1.00 0.00 N ATOM 309 CA LEU A 20 -8.502 6.359 3.438 1.00 0.00 C ATOM 310 C LEU A 20 -7.535 5.360 2.799 1.00 0.00 C ATOM 311 O LEU A 20 -6.708 5.735 1.969 1.00 0.00 O ATOM 312 CB LEU A 20 -9.927 6.272 2.889 1.00 0.00 C ATOM 313 CG LEU A 20 -10.980 7.106 3.622 1.00 0.00 C ATOM 314 CD1 LEU A 20 -12.150 7.448 2.697 1.00 0.00 C ATOM 315 CD2 LEU A 20 -11.446 6.402 4.898 1.00 0.00 C ATOM 0 H LEU A 20 -7.646 7.925 2.341 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.576 6.101 4.494 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -9.912 6.580 1.843 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -10.240 5.228 2.910 1.00 0.00 H new ATOM 0 HG LEU A 20 -10.521 8.048 3.923 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -12.884 8.041 3.243 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -11.784 8.019 1.844 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -12.616 6.528 2.345 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -12.194 7.016 5.400 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -11.881 5.436 4.642 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -10.595 6.252 5.562 1.00 0.00 H new ATOM 327 N CYS A 21 -7.671 4.108 3.210 1.00 0.00 N ATOM 328 CA CYS A 21 -6.819 3.052 2.689 1.00 0.00 C ATOM 329 C CYS A 21 -7.660 2.172 1.761 1.00 0.00 C ATOM 330 O CYS A 21 -8.806 1.852 2.073 1.00 0.00 O ATOM 331 CB CYS A 21 -6.170 2.241 3.812 1.00 0.00 C ATOM 332 SG CYS A 21 -5.475 3.242 5.178 1.00 0.00 S ATOM 0 H CYS A 21 -8.359 3.801 3.898 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.995 3.490 2.126 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.912 1.557 4.223 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.374 1.630 3.387 1.00 0.00 H new ATOM 337 N TYR A 22 -7.057 1.805 0.640 1.00 0.00 N ATOM 338 CA TYR A 22 -7.735 0.967 -0.335 1.00 0.00 C ATOM 339 C TYR A 22 -6.992 -0.355 -0.534 1.00 0.00 C ATOM 340 O TYR A 22 -5.762 -0.383 -0.550 1.00 0.00 O ATOM 341 CB TYR A 22 -7.718 1.751 -1.649 1.00 0.00 C ATOM 342 CG TYR A 22 -6.497 1.468 -2.526 1.00 0.00 C ATOM 343 CD1 TYR A 22 -6.386 0.260 -3.184 1.00 0.00 C ATOM 344 CD2 TYR A 22 -5.508 2.421 -2.661 1.00 0.00 C ATOM 345 CE1 TYR A 22 -5.237 -0.007 -4.010 1.00 0.00 C ATOM 346 CE2 TYR A 22 -4.359 2.155 -3.487 1.00 0.00 C ATOM 347 CZ TYR A 22 -4.280 0.954 -4.121 1.00 0.00 C ATOM 348 OH TYR A 22 -3.195 0.702 -4.901 1.00 0.00 O ATOM 0 H TYR A 22 -6.106 2.072 0.385 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.746 0.731 -0.001 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.620 1.515 -2.213 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.752 2.817 -1.425 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.161 -0.485 -3.079 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.596 3.367 -2.147 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.137 -0.949 -4.530 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.578 2.892 -3.601 1.00 0.00 H new ATOM 0 HH TYR A 22 -2.595 1.477 -4.888 1.00 0.00 H new ATOM 358 N LYS A 23 -7.769 -1.418 -0.681 1.00 0.00 N ATOM 359 CA LYS A 23 -7.199 -2.740 -0.878 1.00 0.00 C ATOM 360 C LYS A 23 -8.032 -3.500 -1.913 1.00 0.00 C ATOM 361 O LYS A 23 -9.167 -3.887 -1.638 1.00 0.00 O ATOM 362 CB LYS A 23 -7.064 -3.470 0.459 1.00 0.00 C ATOM 363 CG LYS A 23 -8.349 -4.226 0.804 1.00 0.00 C ATOM 364 CD LYS A 23 -8.346 -4.676 2.266 1.00 0.00 C ATOM 365 CE LYS A 23 -9.158 -5.959 2.447 1.00 0.00 C ATOM 366 NZ LYS A 23 -8.347 -7.142 2.078 1.00 0.00 N ATOM 0 H LYS A 23 -8.789 -1.391 -0.668 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.187 -2.664 -1.276 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.228 -4.168 0.413 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.837 -2.753 1.248 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.212 -3.587 0.619 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.450 -5.094 0.153 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.321 -4.841 2.597 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -8.761 -3.887 2.894 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.487 -6.045 3.483 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -10.055 -5.919 1.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -8.913 -8.005 2.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.054 -7.065 1.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.504 -7.188 2.685 1.00 0.00 H new ATOM 380 N MET A 24 -7.435 -3.691 -3.080 1.00 0.00 N ATOM 381 CA MET A 24 -8.108 -4.398 -4.157 1.00 0.00 C ATOM 382 C MET A 24 -7.644 -5.854 -4.231 1.00 0.00 C ATOM 383 O MET A 24 -6.449 -6.134 -4.150 1.00 0.00 O ATOM 384 CB MET A 24 -7.815 -3.701 -5.487 1.00 0.00 C ATOM 385 CG MET A 24 -8.673 -4.283 -6.612 1.00 0.00 C ATOM 386 SD MET A 24 -7.851 -4.065 -8.182 1.00 0.00 S ATOM 387 CE MET A 24 -6.855 -5.546 -8.218 1.00 0.00 C ATOM 0 H MET A 24 -6.493 -3.369 -3.304 1.00 0.00 H new ATOM 0 HA MET A 24 -9.180 -4.387 -3.959 1.00 0.00 H new ATOM 0 HB2 MET A 24 -8.009 -2.633 -5.392 1.00 0.00 H new ATOM 0 HB3 MET A 24 -6.759 -3.812 -5.735 1.00 0.00 H new ATOM 0 HG2 MET A 24 -8.854 -5.342 -6.431 1.00 0.00 H new ATOM 0 HG3 MET A 24 -9.646 -3.792 -6.630 1.00 0.00 H new ATOM 0 HE1 MET A 24 -6.341 -5.615 -9.176 1.00 0.00 H new ATOM 0 HE2 MET A 24 -6.120 -5.510 -7.414 1.00 0.00 H new ATOM 0 HE3 MET A 24 -7.495 -6.418 -8.086 1.00 0.00 H new ATOM 397 N PHE A 25 -8.614 -6.744 -4.384 1.00 0.00 N ATOM 398 CA PHE A 25 -8.320 -8.164 -4.469 1.00 0.00 C ATOM 399 C PHE A 25 -9.330 -8.880 -5.370 1.00 0.00 C ATOM 400 O PHE A 25 -10.307 -8.279 -5.812 1.00 0.00 O ATOM 401 CB PHE A 25 -8.429 -8.729 -3.052 1.00 0.00 C ATOM 402 CG PHE A 25 -9.767 -8.443 -2.368 1.00 0.00 C ATOM 403 CD1 PHE A 25 -9.969 -7.254 -1.740 1.00 0.00 C ATOM 404 CD2 PHE A 25 -10.755 -9.377 -2.389 1.00 0.00 C ATOM 405 CE1 PHE A 25 -11.211 -6.987 -1.106 1.00 0.00 C ATOM 406 CE2 PHE A 25 -11.998 -9.111 -1.755 1.00 0.00 C ATOM 407 CZ PHE A 25 -12.199 -7.922 -1.126 1.00 0.00 C ATOM 0 H PHE A 25 -9.604 -6.509 -4.451 1.00 0.00 H new ATOM 0 HA PHE A 25 -7.326 -8.314 -4.891 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -8.275 -9.807 -3.089 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -7.626 -8.313 -2.444 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -9.184 -6.512 -1.723 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -10.595 -10.321 -2.888 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -11.371 -6.042 -0.608 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -12.783 -9.853 -1.772 1.00 0.00 H new ATOM 0 HZ PHE A 25 -13.143 -7.720 -0.642 1.00 0.00 H new ATOM 417 N MET A 26 -9.058 -10.153 -5.614 1.00 0.00 N ATOM 418 CA MET A 26 -9.930 -10.957 -6.453 1.00 0.00 C ATOM 419 C MET A 26 -10.953 -11.720 -5.609 1.00 0.00 C ATOM 420 O MET A 26 -10.590 -12.388 -4.642 1.00 0.00 O ATOM 421 CB MET A 26 -9.090 -11.950 -7.259 1.00 0.00 C ATOM 422 CG MET A 26 -8.662 -11.347 -8.598 1.00 0.00 C ATOM 423 SD MET A 26 -6.978 -10.763 -8.494 1.00 0.00 S ATOM 424 CE MET A 26 -6.102 -12.298 -8.746 1.00 0.00 C ATOM 0 H MET A 26 -8.246 -10.648 -5.245 1.00 0.00 H new ATOM 0 HA MET A 26 -10.468 -10.291 -7.128 1.00 0.00 H new ATOM 0 HB2 MET A 26 -8.208 -12.234 -6.686 1.00 0.00 H new ATOM 0 HB3 MET A 26 -9.664 -12.860 -7.433 1.00 0.00 H new ATOM 0 HG2 MET A 26 -8.748 -12.094 -9.387 1.00 0.00 H new ATOM 0 HG3 MET A 26 -9.325 -10.524 -8.864 1.00 0.00 H new ATOM 0 HE1 MET A 26 -5.028 -12.114 -8.711 1.00 0.00 H new ATOM 0 HE2 MET A 26 -6.375 -13.005 -7.963 1.00 0.00 H new ATOM 0 HE3 MET A 26 -6.368 -12.713 -9.718 1.00 0.00 H new ATOM 434 N VAL A 27 -12.211 -11.594 -6.005 1.00 0.00 N ATOM 435 CA VAL A 27 -13.289 -12.263 -5.297 1.00 0.00 C ATOM 436 C VAL A 27 -13.137 -13.777 -5.458 1.00 0.00 C ATOM 437 O VAL A 27 -13.904 -14.408 -6.184 1.00 0.00 O ATOM 438 CB VAL A 27 -14.641 -11.742 -5.790 1.00 0.00 C ATOM 439 CG1 VAL A 27 -14.874 -12.121 -7.254 1.00 0.00 C ATOM 440 CG2 VAL A 27 -15.780 -12.251 -4.904 1.00 0.00 C ATOM 0 H VAL A 27 -12.508 -11.038 -6.807 1.00 0.00 H new ATOM 0 HA VAL A 27 -13.240 -12.043 -4.231 1.00 0.00 H new ATOM 0 HB VAL A 27 -14.625 -10.654 -5.724 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -15.842 -11.739 -7.579 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -14.087 -11.688 -7.872 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -14.860 -13.206 -7.356 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -16.730 -11.866 -5.276 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -15.797 -13.341 -4.924 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -15.626 -11.909 -3.881 1.00 0.00 H new ATOM 450 N ALA A 28 -12.142 -14.316 -4.769 1.00 0.00 N ATOM 451 CA ALA A 28 -11.879 -15.744 -4.827 1.00 0.00 C ATOM 452 C ALA A 28 -10.932 -16.130 -3.689 1.00 0.00 C ATOM 453 O ALA A 28 -11.123 -17.157 -3.040 1.00 0.00 O ATOM 454 CB ALA A 28 -11.315 -16.104 -6.203 1.00 0.00 C ATOM 0 H ALA A 28 -11.508 -13.790 -4.168 1.00 0.00 H new ATOM 0 HA ALA A 28 -12.801 -16.310 -4.695 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -11.118 -17.175 -6.246 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -12.038 -15.837 -6.974 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -10.387 -15.557 -6.370 1.00 0.00 H new ATOM 460 N ALA A 29 -9.932 -15.286 -3.482 1.00 0.00 N ATOM 461 CA ALA A 29 -8.954 -15.527 -2.434 1.00 0.00 C ATOM 462 C ALA A 29 -8.981 -14.363 -1.441 1.00 0.00 C ATOM 463 O ALA A 29 -8.133 -13.474 -1.498 1.00 0.00 O ATOM 464 CB ALA A 29 -7.573 -15.727 -3.061 1.00 0.00 C ATOM 0 H ALA A 29 -9.778 -14.434 -4.022 1.00 0.00 H new ATOM 0 HA ALA A 29 -9.196 -16.436 -1.883 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -6.839 -15.908 -2.275 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -7.600 -16.583 -3.736 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -7.294 -14.833 -3.619 1.00 0.00 H new ATOM 470 N PRO A 30 -9.991 -14.407 -0.531 1.00 0.00 N ATOM 471 CA PRO A 30 -10.140 -13.368 0.473 1.00 0.00 C ATOM 472 C PRO A 30 -9.092 -13.518 1.577 1.00 0.00 C ATOM 473 O PRO A 30 -9.435 -13.636 2.752 1.00 0.00 O ATOM 474 CB PRO A 30 -11.564 -13.514 0.982 1.00 0.00 C ATOM 475 CG PRO A 30 -12.008 -14.913 0.585 1.00 0.00 C ATOM 476 CD PRO A 30 -11.014 -15.445 -0.434 1.00 0.00 C ATOM 0 HA PRO A 30 -9.976 -12.368 0.071 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -11.608 -13.383 2.063 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -12.215 -12.758 0.543 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -12.045 -15.564 1.458 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -13.012 -14.889 0.162 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -10.586 -16.394 -0.111 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -11.491 -15.622 -1.398 1.00 0.00 H new ATOM 484 N HIS A 31 -7.834 -13.508 1.160 1.00 0.00 N ATOM 485 CA HIS A 31 -6.733 -13.642 2.099 1.00 0.00 C ATOM 486 C HIS A 31 -5.505 -12.908 1.558 1.00 0.00 C ATOM 487 O HIS A 31 -4.881 -12.124 2.271 1.00 0.00 O ATOM 488 CB HIS A 31 -6.457 -15.115 2.407 1.00 0.00 C ATOM 489 CG HIS A 31 -5.507 -15.334 3.559 1.00 0.00 C ATOM 490 ND1 HIS A 31 -4.131 -15.262 3.421 1.00 0.00 N ATOM 491 CD2 HIS A 31 -5.747 -15.623 4.870 1.00 0.00 C ATOM 492 CE1 HIS A 31 -3.580 -15.500 4.602 1.00 0.00 C ATOM 493 NE2 HIS A 31 -4.583 -15.723 5.499 1.00 0.00 N ATOM 0 H HIS A 31 -7.553 -13.409 0.184 1.00 0.00 H new ATOM 0 HA HIS A 31 -7.001 -13.178 3.048 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -7.401 -15.612 2.629 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -6.047 -15.591 1.516 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -6.720 -15.749 5.320 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -2.522 -15.515 4.817 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -4.459 -15.932 6.490 1.00 0.00 H new ATOM 501 N VAL A 32 -5.194 -13.190 0.301 1.00 0.00 N ATOM 502 CA VAL A 32 -4.051 -12.567 -0.345 1.00 0.00 C ATOM 503 C VAL A 32 -4.533 -11.405 -1.215 1.00 0.00 C ATOM 504 O VAL A 32 -5.267 -11.611 -2.180 1.00 0.00 O ATOM 505 CB VAL A 32 -3.258 -13.614 -1.130 1.00 0.00 C ATOM 506 CG1 VAL A 32 -2.048 -12.982 -1.821 1.00 0.00 C ATOM 507 CG2 VAL A 32 -2.830 -14.771 -0.225 1.00 0.00 C ATOM 0 H VAL A 32 -5.714 -13.841 -0.287 1.00 0.00 H new ATOM 0 HA VAL A 32 -3.370 -12.155 0.399 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.912 -14.018 -1.903 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -1.502 -13.748 -2.372 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -2.386 -12.210 -2.512 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -1.393 -12.537 -1.072 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -2.268 -15.501 -0.808 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -2.203 -14.390 0.581 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -3.714 -15.248 0.198 1.00 0.00 H new ATOM 517 N PRO A 33 -4.088 -10.178 -0.833 1.00 0.00 N ATOM 518 CA PRO A 33 -4.467 -8.983 -1.568 1.00 0.00 C ATOM 519 C PRO A 33 -3.702 -8.887 -2.890 1.00 0.00 C ATOM 520 O PRO A 33 -2.865 -9.737 -3.191 1.00 0.00 O ATOM 521 CB PRO A 33 -4.168 -7.830 -0.624 1.00 0.00 C ATOM 522 CG PRO A 33 -3.207 -8.381 0.416 1.00 0.00 C ATOM 523 CD PRO A 33 -3.217 -9.896 0.304 1.00 0.00 C ATOM 0 HA PRO A 33 -5.518 -8.982 -1.857 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -3.724 -6.991 -1.160 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -5.081 -7.462 -0.156 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -2.202 -7.993 0.251 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -3.508 -8.070 1.416 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -2.213 -10.288 0.140 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -3.595 -10.358 1.216 1.00 0.00 H new ATOM 531 N VAL A 34 -4.016 -7.844 -3.644 1.00 0.00 N ATOM 532 CA VAL A 34 -3.369 -7.626 -4.927 1.00 0.00 C ATOM 533 C VAL A 34 -2.617 -6.294 -4.893 1.00 0.00 C ATOM 534 O VAL A 34 -1.407 -6.254 -5.113 1.00 0.00 O ATOM 535 CB VAL A 34 -4.401 -7.702 -6.053 1.00 0.00 C ATOM 536 CG1 VAL A 34 -3.762 -7.376 -7.405 1.00 0.00 C ATOM 537 CG2 VAL A 34 -5.080 -9.072 -6.083 1.00 0.00 C ATOM 0 H VAL A 34 -4.710 -7.140 -3.391 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.636 -8.408 -5.124 1.00 0.00 H new ATOM 0 HB VAL A 34 -5.168 -6.953 -5.856 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.517 -7.437 -8.189 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.348 -6.368 -7.378 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.965 -8.090 -7.613 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.809 -9.099 -6.893 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.330 -9.846 -6.244 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -5.586 -9.248 -5.134 1.00 0.00 H new ATOM 547 N LYS A 35 -3.365 -5.235 -4.617 1.00 0.00 N ATOM 548 CA LYS A 35 -2.784 -3.905 -4.553 1.00 0.00 C ATOM 549 C LYS A 35 -3.311 -3.183 -3.312 1.00 0.00 C ATOM 550 O LYS A 35 -4.480 -3.325 -2.956 1.00 0.00 O ATOM 551 CB LYS A 35 -3.034 -3.147 -5.858 1.00 0.00 C ATOM 552 CG LYS A 35 -2.227 -3.754 -7.008 1.00 0.00 C ATOM 553 CD LYS A 35 -2.516 -3.028 -8.323 1.00 0.00 C ATOM 554 CE LYS A 35 -3.962 -3.254 -8.767 1.00 0.00 C ATOM 555 NZ LYS A 35 -4.740 -1.999 -8.655 1.00 0.00 N ATOM 0 H LYS A 35 -4.368 -5.272 -4.435 1.00 0.00 H new ATOM 0 HA LYS A 35 -1.701 -3.967 -4.451 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.096 -3.174 -6.101 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -2.762 -2.099 -5.732 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.162 -3.694 -6.782 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.472 -4.811 -7.111 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -2.332 -1.961 -8.201 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -1.835 -3.383 -9.096 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -3.981 -3.610 -9.797 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -4.420 -4.029 -8.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -5.720 -2.169 -8.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -4.737 -1.675 -7.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -4.311 -1.270 -9.259 1.00 0.00 H new ATOM 569 N ARG A 36 -2.424 -2.423 -2.686 1.00 0.00 N ATOM 570 CA ARG A 36 -2.786 -1.678 -1.492 1.00 0.00 C ATOM 571 C ARG A 36 -2.065 -0.328 -1.470 1.00 0.00 C ATOM 572 O ARG A 36 -0.843 -0.271 -1.603 1.00 0.00 O ATOM 573 CB ARG A 36 -2.430 -2.460 -0.226 1.00 0.00 C ATOM 574 CG ARG A 36 -3.012 -3.874 -0.274 1.00 0.00 C ATOM 575 CD ARG A 36 -2.451 -4.736 0.859 1.00 0.00 C ATOM 576 NE ARG A 36 -3.556 -5.404 1.582 1.00 0.00 N ATOM 577 CZ ARG A 36 -3.435 -5.954 2.798 1.00 0.00 C ATOM 578 NH1 ARG A 36 -2.256 -5.919 3.434 1.00 0.00 N ATOM 579 NH2 ARG A 36 -4.492 -6.539 3.377 1.00 0.00 N ATOM 0 H ARG A 36 -1.455 -2.307 -2.983 1.00 0.00 H new ATOM 0 HA ARG A 36 -3.864 -1.518 -1.515 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -1.347 -2.512 -0.119 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.812 -1.935 0.650 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -4.098 -3.827 -0.196 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -2.781 -4.334 -1.235 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -1.767 -5.482 0.455 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.877 -4.117 1.548 1.00 0.00 H new ATOM 0 HE ARG A 36 -4.467 -5.449 1.126 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.451 -5.474 2.993 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.163 -6.337 4.360 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.389 -6.566 2.892 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -4.400 -6.958 4.303 1.00 0.00 H new ATOM 593 N GLY A 37 -2.851 0.724 -1.301 1.00 0.00 N ATOM 594 CA GLY A 37 -2.303 2.069 -1.259 1.00 0.00 C ATOM 595 C GLY A 37 -3.266 3.032 -0.562 1.00 0.00 C ATOM 596 O GLY A 37 -4.057 2.620 0.285 1.00 0.00 O ATOM 0 H GLY A 37 -3.864 0.673 -1.191 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -1.348 2.060 -0.733 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -2.106 2.417 -2.273 1.00 0.00 H new ATOM 600 N CYS A 38 -3.168 4.297 -0.945 1.00 0.00 N ATOM 601 CA CYS A 38 -4.021 5.322 -0.368 1.00 0.00 C ATOM 602 C CYS A 38 -5.082 5.703 -1.402 1.00 0.00 C ATOM 603 O CYS A 38 -4.951 5.376 -2.580 1.00 0.00 O ATOM 604 CB CYS A 38 -3.212 6.536 0.094 1.00 0.00 C ATOM 605 SG CYS A 38 -2.318 6.308 1.674 1.00 0.00 S ATOM 0 H CYS A 38 -2.511 4.635 -1.648 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.510 4.932 0.525 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.490 6.790 -0.682 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.886 7.387 0.194 1.00 0.00 H new ATOM 610 N ILE A 39 -6.110 6.388 -0.923 1.00 0.00 N ATOM 611 CA ILE A 39 -7.193 6.817 -1.791 1.00 0.00 C ATOM 612 C ILE A 39 -7.953 7.965 -1.124 1.00 0.00 C ATOM 613 O ILE A 39 -7.890 8.130 0.094 1.00 0.00 O ATOM 614 CB ILE A 39 -8.081 5.629 -2.167 1.00 0.00 C ATOM 615 CG1 ILE A 39 -8.831 5.896 -3.474 1.00 0.00 C ATOM 616 CG2 ILE A 39 -9.032 5.272 -1.023 1.00 0.00 C ATOM 617 CD1 ILE A 39 -9.246 4.585 -4.145 1.00 0.00 C ATOM 0 H ILE A 39 -6.216 6.657 0.055 1.00 0.00 H new ATOM 0 HA ILE A 39 -6.797 7.201 -2.731 1.00 0.00 H new ATOM 0 HB ILE A 39 -7.440 4.764 -2.335 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -9.715 6.502 -3.273 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -8.198 6.470 -4.150 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -9.652 4.425 -1.316 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -8.453 5.009 -0.137 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -9.669 6.127 -0.799 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -9.777 4.803 -5.072 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -8.358 3.993 -4.366 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -9.899 4.024 -3.476 1.00 0.00 H new ATOM 629 N ASP A 40 -8.652 8.729 -1.950 1.00 0.00 N ATOM 630 CA ASP A 40 -9.423 9.857 -1.454 1.00 0.00 C ATOM 631 C ASP A 40 -10.881 9.431 -1.269 1.00 0.00 C ATOM 632 O ASP A 40 -11.445 9.588 -0.187 1.00 0.00 O ATOM 633 CB ASP A 40 -9.393 11.022 -2.445 1.00 0.00 C ATOM 634 CG ASP A 40 -9.893 10.688 -3.852 1.00 0.00 C ATOM 635 OD1 ASP A 40 -9.215 9.876 -4.517 1.00 0.00 O ATOM 636 OD2 ASP A 40 -10.943 11.252 -4.229 1.00 0.00 O ATOM 0 H ASP A 40 -8.701 8.590 -2.959 1.00 0.00 H new ATOM 0 HA ASP A 40 -8.984 10.176 -0.509 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -9.998 11.836 -2.044 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -8.370 11.391 -2.517 1.00 0.00 H new ATOM 641 N VAL A 41 -11.449 8.900 -2.342 1.00 0.00 N ATOM 642 CA VAL A 41 -12.831 8.450 -2.311 1.00 0.00 C ATOM 643 C VAL A 41 -12.875 6.937 -2.531 1.00 0.00 C ATOM 644 O VAL A 41 -12.189 6.413 -3.407 1.00 0.00 O ATOM 645 CB VAL A 41 -13.657 9.227 -3.338 1.00 0.00 C ATOM 646 CG1 VAL A 41 -13.353 8.752 -4.760 1.00 0.00 C ATOM 647 CG2 VAL A 41 -15.152 9.121 -3.032 1.00 0.00 C ATOM 0 H VAL A 41 -10.978 8.771 -3.238 1.00 0.00 H new ATOM 0 HA VAL A 41 -13.276 8.650 -1.336 1.00 0.00 H new ATOM 0 HB VAL A 41 -13.374 10.277 -3.269 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -13.954 9.321 -5.470 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -12.295 8.904 -4.976 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -13.593 7.692 -4.849 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -15.717 9.682 -3.777 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -15.456 8.074 -3.059 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -15.351 9.531 -2.042 1.00 0.00 H new ATOM 657 N CYS A 42 -13.689 6.277 -1.720 1.00 0.00 N ATOM 658 CA CYS A 42 -13.831 4.834 -1.815 1.00 0.00 C ATOM 659 C CYS A 42 -14.813 4.521 -2.945 1.00 0.00 C ATOM 660 O CYS A 42 -15.986 4.885 -2.872 1.00 0.00 O ATOM 661 CB CYS A 42 -14.278 4.221 -0.486 1.00 0.00 C ATOM 662 SG CYS A 42 -14.323 2.392 -0.461 1.00 0.00 S ATOM 0 H CYS A 42 -14.257 6.715 -0.994 1.00 0.00 H new ATOM 0 HA CYS A 42 -12.864 4.385 -2.041 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -13.606 4.565 0.301 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -15.272 4.598 -0.244 1.00 0.00 H new ATOM 667 N PRO A 43 -14.284 3.833 -3.992 1.00 0.00 N ATOM 668 CA PRO A 43 -15.101 3.467 -5.137 1.00 0.00 C ATOM 669 C PRO A 43 -16.032 2.302 -4.796 1.00 0.00 C ATOM 670 O PRO A 43 -15.989 1.772 -3.687 1.00 0.00 O ATOM 671 CB PRO A 43 -14.108 3.132 -6.238 1.00 0.00 C ATOM 672 CG PRO A 43 -12.783 2.872 -5.539 1.00 0.00 C ATOM 673 CD PRO A 43 -12.900 3.386 -4.113 1.00 0.00 C ATOM 0 HA PRO A 43 -15.768 4.270 -5.452 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -14.431 2.257 -6.802 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -14.020 3.954 -6.948 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -12.552 1.807 -5.543 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -11.970 3.377 -6.061 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -12.672 2.603 -3.390 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -12.203 4.203 -3.928 1.00 0.00 H new ATOM 681 N LYS A 44 -16.852 1.937 -5.771 1.00 0.00 N ATOM 682 CA LYS A 44 -17.792 0.844 -5.589 1.00 0.00 C ATOM 683 C LYS A 44 -17.121 -0.472 -5.986 1.00 0.00 C ATOM 684 O LYS A 44 -16.179 -0.479 -6.778 1.00 0.00 O ATOM 685 CB LYS A 44 -19.092 1.124 -6.345 1.00 0.00 C ATOM 686 CG LYS A 44 -20.195 0.154 -5.916 1.00 0.00 C ATOM 687 CD LYS A 44 -21.552 0.584 -6.478 1.00 0.00 C ATOM 688 CE LYS A 44 -22.670 -0.328 -5.969 1.00 0.00 C ATOM 689 NZ LYS A 44 -22.536 -1.685 -6.546 1.00 0.00 N ATOM 0 H LYS A 44 -16.885 2.379 -6.690 1.00 0.00 H new ATOM 0 HA LYS A 44 -18.073 0.755 -4.540 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -19.412 2.149 -6.159 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -18.920 1.034 -7.418 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -19.956 -0.851 -6.263 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -20.245 0.112 -4.828 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -21.759 1.615 -6.190 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -21.524 0.557 -7.567 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -22.635 -0.384 -4.881 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -23.640 0.093 -6.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -23.373 -2.251 -6.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -22.456 -1.616 -7.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -21.684 -2.143 -6.163 1.00 0.00 H new ATOM 703 N SER A 45 -17.632 -1.555 -5.419 1.00 0.00 N ATOM 704 CA SER A 45 -17.093 -2.874 -5.704 1.00 0.00 C ATOM 705 C SER A 45 -17.821 -3.488 -6.902 1.00 0.00 C ATOM 706 O SER A 45 -18.892 -3.022 -7.288 1.00 0.00 O ATOM 707 CB SER A 45 -17.209 -3.791 -4.485 1.00 0.00 C ATOM 708 OG SER A 45 -16.109 -3.633 -3.592 1.00 0.00 O ATOM 0 H SER A 45 -18.414 -1.546 -4.764 1.00 0.00 H new ATOM 0 HA SER A 45 -16.035 -2.767 -5.945 1.00 0.00 H new ATOM 0 HB2 SER A 45 -18.138 -3.577 -3.957 1.00 0.00 H new ATOM 0 HB3 SER A 45 -17.262 -4.828 -4.815 1.00 0.00 H new ATOM 0 HG SER A 45 -16.221 -4.234 -2.826 1.00 0.00 H new ATOM 714 N SER A 46 -17.211 -4.526 -7.456 1.00 0.00 N ATOM 715 CA SER A 46 -17.788 -5.209 -8.601 1.00 0.00 C ATOM 716 C SER A 46 -17.959 -6.698 -8.291 1.00 0.00 C ATOM 717 O SER A 46 -17.677 -7.140 -7.179 1.00 0.00 O ATOM 718 CB SER A 46 -16.920 -5.023 -9.847 1.00 0.00 C ATOM 719 OG SER A 46 -15.679 -5.715 -9.742 1.00 0.00 O ATOM 0 H SER A 46 -16.323 -4.910 -7.133 1.00 0.00 H new ATOM 0 HA SER A 46 -18.766 -4.772 -8.803 1.00 0.00 H new ATOM 0 HB2 SER A 46 -17.462 -5.381 -10.723 1.00 0.00 H new ATOM 0 HB3 SER A 46 -16.731 -3.961 -10.002 1.00 0.00 H new ATOM 0 HG SER A 46 -15.471 -5.872 -8.797 1.00 0.00 H new ATOM 725 N LEU A 47 -18.420 -7.429 -9.295 1.00 0.00 N ATOM 726 CA LEU A 47 -18.632 -8.859 -9.143 1.00 0.00 C ATOM 727 C LEU A 47 -17.318 -9.596 -9.412 1.00 0.00 C ATOM 728 O LEU A 47 -17.191 -10.779 -9.099 1.00 0.00 O ATOM 729 CB LEU A 47 -19.791 -9.325 -10.027 1.00 0.00 C ATOM 730 CG LEU A 47 -21.125 -8.605 -9.820 1.00 0.00 C ATOM 731 CD1 LEU A 47 -22.155 -9.050 -10.859 1.00 0.00 C ATOM 732 CD2 LEU A 47 -21.633 -8.795 -8.389 1.00 0.00 C ATOM 0 H LEU A 47 -18.653 -7.059 -10.216 1.00 0.00 H new ATOM 0 HA LEU A 47 -18.927 -9.095 -8.120 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -19.496 -9.208 -11.070 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -19.946 -10.390 -9.857 1.00 0.00 H new ATOM 0 HG LEU A 47 -20.964 -7.537 -9.965 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -23.094 -8.523 -10.689 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -21.786 -8.821 -11.859 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -22.320 -10.124 -10.771 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -22.582 -8.274 -8.268 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -21.775 -9.858 -8.191 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -20.904 -8.389 -7.687 1.00 0.00 H new ATOM 744 N LEU A 48 -16.375 -8.866 -9.988 1.00 0.00 N ATOM 745 CA LEU A 48 -15.075 -9.436 -10.302 1.00 0.00 C ATOM 746 C LEU A 48 -14.070 -9.027 -9.224 1.00 0.00 C ATOM 747 O LEU A 48 -13.598 -9.867 -8.459 1.00 0.00 O ATOM 748 CB LEU A 48 -14.649 -9.049 -11.719 1.00 0.00 C ATOM 749 CG LEU A 48 -13.634 -9.976 -12.391 1.00 0.00 C ATOM 750 CD1 LEU A 48 -13.458 -9.618 -13.868 1.00 0.00 C ATOM 751 CD2 LEU A 48 -12.303 -9.970 -11.638 1.00 0.00 C ATOM 0 H LEU A 48 -16.484 -7.885 -10.246 1.00 0.00 H new ATOM 0 HA LEU A 48 -15.124 -10.525 -10.295 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -15.540 -9.004 -12.345 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -14.229 -8.044 -11.689 1.00 0.00 H new ATOM 0 HG LEU A 48 -14.022 -10.994 -12.350 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -12.731 -10.292 -14.322 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -14.414 -9.716 -14.382 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -13.103 -8.591 -13.954 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -11.600 -10.637 -12.137 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -11.897 -8.959 -11.625 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -12.462 -10.310 -10.615 1.00 0.00 H new ATOM 763 N VAL A 49 -13.772 -7.736 -9.196 1.00 0.00 N ATOM 764 CA VAL A 49 -12.831 -7.206 -8.225 1.00 0.00 C ATOM 765 C VAL A 49 -13.603 -6.633 -7.034 1.00 0.00 C ATOM 766 O VAL A 49 -14.789 -6.328 -7.148 1.00 0.00 O ATOM 767 CB VAL A 49 -11.913 -6.180 -8.891 1.00 0.00 C ATOM 768 CG1 VAL A 49 -12.142 -4.782 -8.314 1.00 0.00 C ATOM 769 CG2 VAL A 49 -10.445 -6.592 -8.763 1.00 0.00 C ATOM 0 H VAL A 49 -14.166 -7.042 -9.831 1.00 0.00 H new ATOM 0 HA VAL A 49 -12.187 -7.999 -7.845 1.00 0.00 H new ATOM 0 HB VAL A 49 -12.161 -6.149 -9.952 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -11.476 -4.072 -8.805 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -13.177 -4.484 -8.481 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -11.936 -4.792 -7.244 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -9.814 -5.845 -9.245 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -10.179 -6.666 -7.709 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -10.295 -7.559 -9.244 1.00 0.00 H new ATOM 779 N LYS A 50 -12.898 -6.504 -5.920 1.00 0.00 N ATOM 780 CA LYS A 50 -13.502 -5.973 -4.710 1.00 0.00 C ATOM 781 C LYS A 50 -12.551 -4.957 -4.073 1.00 0.00 C ATOM 782 O LYS A 50 -11.423 -5.295 -3.719 1.00 0.00 O ATOM 783 CB LYS A 50 -13.907 -7.110 -3.769 1.00 0.00 C ATOM 784 CG LYS A 50 -15.419 -7.341 -3.806 1.00 0.00 C ATOM 785 CD LYS A 50 -15.893 -8.067 -2.545 1.00 0.00 C ATOM 786 CE LYS A 50 -15.711 -9.580 -2.683 1.00 0.00 C ATOM 787 NZ LYS A 50 -15.883 -10.244 -1.372 1.00 0.00 N ATOM 0 H LYS A 50 -11.914 -6.758 -5.830 1.00 0.00 H new ATOM 0 HA LYS A 50 -14.424 -5.442 -4.947 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -13.389 -8.025 -4.055 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -13.597 -6.873 -2.751 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -15.935 -6.385 -3.895 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -15.680 -7.927 -4.687 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -15.333 -7.707 -1.682 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -16.943 -7.838 -2.362 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -16.435 -9.976 -3.396 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -14.720 -9.798 -3.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -15.756 -11.270 -1.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -15.176 -9.879 -0.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -16.838 -10.051 -1.008 1.00 0.00 H new ATOM 801 N TYR A 51 -13.042 -3.733 -3.948 1.00 0.00 N ATOM 802 CA TYR A 51 -12.250 -2.666 -3.361 1.00 0.00 C ATOM 803 C TYR A 51 -12.773 -2.296 -1.971 1.00 0.00 C ATOM 804 O TYR A 51 -13.694 -1.491 -1.844 1.00 0.00 O ATOM 805 CB TYR A 51 -12.411 -1.461 -4.290 1.00 0.00 C ATOM 806 CG TYR A 51 -11.361 -1.386 -5.400 1.00 0.00 C ATOM 807 CD1 TYR A 51 -10.110 -0.867 -5.133 1.00 0.00 C ATOM 808 CD2 TYR A 51 -11.664 -1.839 -6.668 1.00 0.00 C ATOM 809 CE1 TYR A 51 -9.122 -0.797 -6.178 1.00 0.00 C ATOM 810 CE2 TYR A 51 -10.676 -1.769 -7.713 1.00 0.00 C ATOM 811 CZ TYR A 51 -9.453 -1.251 -7.416 1.00 0.00 C ATOM 812 OH TYR A 51 -8.520 -1.185 -8.403 1.00 0.00 O ATOM 0 H TYR A 51 -13.978 -3.456 -4.243 1.00 0.00 H new ATOM 0 HA TYR A 51 -11.210 -2.975 -3.253 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -13.402 -1.494 -4.743 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -12.363 -0.548 -3.696 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -9.872 -0.514 -4.141 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -12.642 -2.246 -6.876 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -8.140 -0.393 -5.983 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -10.900 -2.119 -8.710 1.00 0.00 H new ATOM 0 HH TYR A 51 -7.899 -1.938 -8.317 1.00 0.00 H new ATOM 822 N VAL A 52 -12.162 -2.902 -0.963 1.00 0.00 N ATOM 823 CA VAL A 52 -12.554 -2.647 0.412 1.00 0.00 C ATOM 824 C VAL A 52 -11.672 -1.539 0.992 1.00 0.00 C ATOM 825 O VAL A 52 -10.446 -1.623 0.937 1.00 0.00 O ATOM 826 CB VAL A 52 -12.494 -3.944 1.222 1.00 0.00 C ATOM 827 CG1 VAL A 52 -12.605 -3.659 2.721 1.00 0.00 C ATOM 828 CG2 VAL A 52 -13.577 -4.924 0.769 1.00 0.00 C ATOM 0 H VAL A 52 -11.398 -3.569 -1.072 1.00 0.00 H new ATOM 0 HA VAL A 52 -13.586 -2.298 0.457 1.00 0.00 H new ATOM 0 HB VAL A 52 -11.525 -4.408 1.040 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -12.560 -4.597 3.274 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -11.782 -3.015 3.031 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -13.553 -3.161 2.928 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -13.512 -5.837 1.361 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -14.559 -4.471 0.908 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -13.433 -5.163 -0.285 1.00 0.00 H new ATOM 838 N CYS A 53 -12.332 -0.526 1.534 1.00 0.00 N ATOM 839 CA CYS A 53 -11.623 0.598 2.123 1.00 0.00 C ATOM 840 C CYS A 53 -11.794 0.530 3.642 1.00 0.00 C ATOM 841 O CYS A 53 -12.681 -0.160 4.141 1.00 0.00 O ATOM 842 CB CYS A 53 -12.108 1.933 1.554 1.00 0.00 C ATOM 843 SG CYS A 53 -12.329 1.958 -0.262 1.00 0.00 S ATOM 0 H CYS A 53 -13.349 -0.460 1.578 1.00 0.00 H new ATOM 0 HA CYS A 53 -10.564 0.535 1.874 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -13.057 2.189 2.025 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -11.395 2.710 1.830 1.00 0.00 H new ATOM 848 N CYS A 54 -10.929 1.256 4.336 1.00 0.00 N ATOM 849 CA CYS A 54 -10.972 1.286 5.788 1.00 0.00 C ATOM 850 C CYS A 54 -10.345 2.600 6.260 1.00 0.00 C ATOM 851 O CYS A 54 -9.461 3.142 5.599 1.00 0.00 O ATOM 852 CB CYS A 54 -10.276 0.069 6.400 1.00 0.00 C ATOM 853 SG CYS A 54 -8.765 -0.473 5.522 1.00 0.00 S ATOM 0 H CYS A 54 -10.194 1.828 3.919 1.00 0.00 H new ATOM 0 HA CYS A 54 -12.007 1.237 6.125 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -10.016 0.298 7.433 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -10.982 -0.761 6.425 1.00 0.00 H new ATOM 858 N ASN A 55 -10.828 3.073 7.399 1.00 0.00 N ATOM 859 CA ASN A 55 -10.326 4.313 7.967 1.00 0.00 C ATOM 860 C ASN A 55 -9.585 4.008 9.270 1.00 0.00 C ATOM 861 O ASN A 55 -9.843 4.635 10.297 1.00 0.00 O ATOM 862 CB ASN A 55 -11.471 5.275 8.288 1.00 0.00 C ATOM 863 CG ASN A 55 -12.561 4.577 9.105 1.00 0.00 C ATOM 864 OD1 ASN A 55 -12.568 4.597 10.325 1.00 0.00 O ATOM 865 ND2 ASN A 55 -13.479 3.961 8.366 1.00 0.00 N ATOM 0 H ASN A 55 -11.562 2.620 7.944 1.00 0.00 H new ATOM 0 HA ASN A 55 -9.662 4.775 7.236 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -11.087 6.131 8.843 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -11.897 5.661 7.362 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -14.249 3.466 8.817 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -13.414 3.983 7.348 1.00 0.00 H new ATOM 872 N THR A 56 -8.678 3.045 9.187 1.00 0.00 N ATOM 873 CA THR A 56 -7.898 2.650 10.348 1.00 0.00 C ATOM 874 C THR A 56 -6.437 2.424 9.955 1.00 0.00 C ATOM 875 O THR A 56 -6.134 2.176 8.789 1.00 0.00 O ATOM 876 CB THR A 56 -8.560 1.416 10.964 1.00 0.00 C ATOM 877 OG1 THR A 56 -9.166 0.757 9.856 1.00 0.00 O ATOM 878 CG2 THR A 56 -9.737 1.775 11.873 1.00 0.00 C ATOM 0 H THR A 56 -8.466 2.527 8.334 1.00 0.00 H new ATOM 0 HA THR A 56 -7.881 3.437 11.101 1.00 0.00 H new ATOM 0 HB THR A 56 -7.820 0.854 11.533 1.00 0.00 H new ATOM 0 HG1 THR A 56 -9.617 -0.056 10.166 1.00 0.00 H new ATOM 0 HG21 THR A 56 -10.171 0.863 12.284 1.00 0.00 H new ATOM 0 HG22 THR A 56 -9.387 2.410 12.687 1.00 0.00 H new ATOM 0 HG23 THR A 56 -10.493 2.308 11.296 1.00 0.00 H new ATOM 886 N ASP A 57 -5.569 2.518 10.952 1.00 0.00 N ATOM 887 CA ASP A 57 -4.146 2.327 10.726 1.00 0.00 C ATOM 888 C ASP A 57 -3.877 0.852 10.417 1.00 0.00 C ATOM 889 O ASP A 57 -4.533 -0.031 10.966 1.00 0.00 O ATOM 890 CB ASP A 57 -3.335 2.705 11.967 1.00 0.00 C ATOM 891 CG ASP A 57 -3.503 4.153 12.432 1.00 0.00 C ATOM 892 OD1 ASP A 57 -3.629 5.023 11.544 1.00 0.00 O ATOM 893 OD2 ASP A 57 -3.500 4.357 13.665 1.00 0.00 O ATOM 0 H ASP A 57 -5.824 2.724 11.918 1.00 0.00 H new ATOM 0 HA ASP A 57 -3.848 2.964 9.893 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -3.619 2.042 12.784 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -2.280 2.525 11.762 1.00 0.00 H new ATOM 898 N LYS A 58 -2.910 0.632 9.538 1.00 0.00 N ATOM 899 CA LYS A 58 -2.546 -0.720 9.149 1.00 0.00 C ATOM 900 C LYS A 58 -3.814 -1.561 8.998 1.00 0.00 C ATOM 901 O LYS A 58 -3.922 -2.639 9.582 1.00 0.00 O ATOM 902 CB LYS A 58 -1.532 -1.306 10.135 1.00 0.00 C ATOM 903 CG LYS A 58 -0.920 -2.597 9.588 1.00 0.00 C ATOM 904 CD LYS A 58 -0.265 -3.410 10.706 1.00 0.00 C ATOM 905 CE LYS A 58 0.986 -2.705 11.236 1.00 0.00 C ATOM 906 NZ LYS A 58 1.677 -3.553 12.232 1.00 0.00 N ATOM 0 H LYS A 58 -2.368 1.367 9.084 1.00 0.00 H new ATOM 0 HA LYS A 58 -2.048 -0.717 8.179 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -0.744 -0.578 10.327 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -2.020 -1.506 11.089 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -1.693 -3.194 9.105 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -0.179 -2.358 8.825 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -0.976 -3.556 11.519 1.00 0.00 H new ATOM 0 HD3 LYS A 58 0.001 -4.399 10.333 1.00 0.00 H new ATOM 0 HE2 LYS A 58 1.661 -2.480 10.410 1.00 0.00 H new ATOM 0 HE3 LYS A 58 0.709 -1.753 11.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 2.523 -3.059 12.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 1.036 -3.746 13.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 1.958 -4.451 11.788 1.00 0.00 H new ATOM 920 N CYS A 59 -4.743 -1.038 8.211 1.00 0.00 N ATOM 921 CA CYS A 59 -6.000 -1.728 7.976 1.00 0.00 C ATOM 922 C CYS A 59 -5.914 -2.434 6.621 1.00 0.00 C ATOM 923 O CYS A 59 -6.233 -3.618 6.513 1.00 0.00 O ATOM 924 CB CYS A 59 -7.192 -0.771 8.046 1.00 0.00 C ATOM 925 SG CYS A 59 -7.301 0.421 6.662 1.00 0.00 S ATOM 0 H CYS A 59 -4.650 -0.144 7.728 1.00 0.00 H new ATOM 0 HA CYS A 59 -6.165 -2.467 8.760 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -8.110 -1.358 8.075 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -7.139 -0.215 8.982 1.00 0.00 H new ATOM 930 N ASN A 60 -5.481 -1.679 5.622 1.00 0.00 N ATOM 931 CA ASN A 60 -5.349 -2.218 4.280 1.00 0.00 C ATOM 932 C ASN A 60 -4.037 -2.997 4.174 1.00 0.00 C ATOM 933 O ASN A 60 -3.490 -3.154 3.084 1.00 0.00 O ATOM 934 CB ASN A 60 -5.319 -1.099 3.237 1.00 0.00 C ATOM 935 CG ASN A 60 -3.987 -0.348 3.277 1.00 0.00 C ATOM 936 OD1 ASN A 60 -3.345 -0.224 4.307 1.00 0.00 O ATOM 937 ND2 ASN A 60 -3.608 0.144 2.101 1.00 0.00 N ATOM 0 H ASN A 60 -5.217 -0.698 5.716 1.00 0.00 H new ATOM 0 HA ASN A 60 -6.206 -2.864 4.091 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -5.474 -1.519 2.243 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -6.138 -0.404 3.421 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -2.732 0.661 2.023 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -4.193 0.004 1.277 1.00 0.00 H new TER 944 ASN A 60 HETATM 945 O HOH A 61 -6.407 -11.578 -4.864 1.00 0.00 O HETATM 948 O HOH A 62 -11.107 -19.113 -0.113 1.00 0.00 O