USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 487 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 24 MET CE :methyl -165:sc= -0.0454 (180deg=0) USER MOD Set 1.2: A 26 MET CE :methyl -163:sc= -3.21! (180deg=-3.93!) USER MOD Set 1.3: A 51 TYR OH : rot 180:sc= -0.0475 USER MOD Single : A 1 LEU N :NH3+ -115:sc=-0.00301 (180deg=-0.263) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -176:sc=-0.00503 (180deg=-0.0209) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0246) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0496) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 150:sc= 0.0522 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot -35:sc= 1.28 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc= -0.796 X(o=-0.8,f=-0.4) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.458 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 ASN : amide:sc= -3.26! C(o=-3.3!,f=-12!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 3.762 14.254 -5.857 1.00 0.00 N ATOM 2 CA LEU A 1 2.838 13.802 -4.830 1.00 0.00 C ATOM 3 C LEU A 1 1.874 12.779 -5.432 1.00 0.00 C ATOM 4 O LEU A 1 0.662 12.989 -5.436 1.00 0.00 O ATOM 5 CB LEU A 1 2.138 14.996 -4.177 1.00 0.00 C ATOM 6 CG LEU A 1 3.033 15.937 -3.367 1.00 0.00 C ATOM 7 CD1 LEU A 1 2.330 17.270 -3.104 1.00 0.00 C ATOM 8 CD2 LEU A 1 3.499 15.269 -2.071 1.00 0.00 C ATOM 0 H1 LEU A 1 4.727 13.955 -5.611 1.00 0.00 H new ATOM 0 H2 LEU A 1 3.494 13.839 -6.772 1.00 0.00 H new ATOM 0 H3 LEU A 1 3.727 15.291 -5.924 1.00 0.00 H new ATOM 0 HA LEU A 1 3.377 13.299 -4.027 1.00 0.00 H new ATOM 0 HB2 LEU A 1 1.647 15.576 -4.958 1.00 0.00 H new ATOM 0 HB3 LEU A 1 1.354 14.618 -3.521 1.00 0.00 H new ATOM 0 HG LEU A 1 3.924 16.154 -3.956 1.00 0.00 H new ATOM 0 HD11 LEU A 1 2.987 17.920 -2.527 1.00 0.00 H new ATOM 0 HD12 LEU A 1 2.089 17.748 -4.054 1.00 0.00 H new ATOM 0 HD13 LEU A 1 1.412 17.093 -2.544 1.00 0.00 H new ATOM 0 HD21 LEU A 1 4.133 15.959 -1.514 1.00 0.00 H new ATOM 0 HD22 LEU A 1 2.632 15.004 -1.466 1.00 0.00 H new ATOM 0 HD23 LEU A 1 4.064 14.368 -2.309 1.00 0.00 H new ATOM 20 N LYS A 2 2.448 11.692 -5.927 1.00 0.00 N ATOM 21 CA LYS A 2 1.655 10.635 -6.531 1.00 0.00 C ATOM 22 C LYS A 2 2.129 9.281 -6.000 1.00 0.00 C ATOM 23 O LYS A 2 3.305 9.114 -5.678 1.00 0.00 O ATOM 24 CB LYS A 2 1.689 10.744 -8.057 1.00 0.00 C ATOM 25 CG LYS A 2 3.087 10.436 -8.597 1.00 0.00 C ATOM 26 CD LYS A 2 3.126 10.564 -10.121 1.00 0.00 C ATOM 27 CE LYS A 2 2.490 9.344 -10.790 1.00 0.00 C ATOM 28 NZ LYS A 2 2.659 9.411 -12.259 1.00 0.00 N ATOM 0 H LYS A 2 3.453 11.521 -5.922 1.00 0.00 H new ATOM 0 HA LYS A 2 0.607 10.738 -6.251 1.00 0.00 H new ATOM 0 HB2 LYS A 2 0.967 10.052 -8.491 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.391 11.748 -8.360 1.00 0.00 H new ATOM 0 HG2 LYS A 2 3.811 11.119 -8.152 1.00 0.00 H new ATOM 0 HG3 LYS A 2 3.379 9.427 -8.306 1.00 0.00 H new ATOM 0 HD2 LYS A 2 2.599 11.467 -10.427 1.00 0.00 H new ATOM 0 HD3 LYS A 2 4.158 10.669 -10.454 1.00 0.00 H new ATOM 0 HE2 LYS A 2 2.948 8.432 -10.407 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.430 9.297 -10.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 2.222 8.575 -12.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 2.202 10.272 -12.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 3.673 9.433 -12.491 1.00 0.00 H new ATOM 42 N CYS A 3 1.191 8.348 -5.925 1.00 0.00 N ATOM 43 CA CYS A 3 1.498 7.014 -5.439 1.00 0.00 C ATOM 44 C CYS A 3 0.741 6.002 -6.301 1.00 0.00 C ATOM 45 O CYS A 3 0.027 6.382 -7.228 1.00 0.00 O ATOM 46 CB CYS A 3 1.164 6.862 -3.954 1.00 0.00 C ATOM 47 SG CYS A 3 2.532 7.283 -2.813 1.00 0.00 S ATOM 0 H CYS A 3 0.217 8.490 -6.193 1.00 0.00 H new ATOM 0 HA CYS A 3 2.569 6.832 -5.523 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.308 7.495 -3.722 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.858 5.832 -3.768 1.00 0.00 H new ATOM 52 N LYS A 4 0.922 4.734 -5.965 1.00 0.00 N ATOM 53 CA LYS A 4 0.264 3.664 -6.697 1.00 0.00 C ATOM 54 C LYS A 4 -1.046 3.302 -5.994 1.00 0.00 C ATOM 55 O LYS A 4 -1.202 3.547 -4.799 1.00 0.00 O ATOM 56 CB LYS A 4 1.213 2.477 -6.879 1.00 0.00 C ATOM 57 CG LYS A 4 2.446 2.881 -7.690 1.00 0.00 C ATOM 58 CD LYS A 4 3.352 1.675 -7.945 1.00 0.00 C ATOM 59 CE LYS A 4 4.608 2.086 -8.716 1.00 0.00 C ATOM 60 NZ LYS A 4 5.465 0.908 -8.979 1.00 0.00 N ATOM 0 H LYS A 4 1.515 4.423 -5.196 1.00 0.00 H new ATOM 0 HA LYS A 4 0.006 3.993 -7.703 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.522 2.101 -5.904 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.692 1.664 -7.384 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.135 3.314 -8.641 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.001 3.651 -7.155 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.636 1.222 -6.995 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.806 0.918 -8.509 1.00 0.00 H new ATOM 0 HE2 LYS A 4 4.326 2.555 -9.659 1.00 0.00 H new ATOM 0 HE3 LYS A 4 5.166 2.828 -8.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 6.313 1.205 -9.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 5.749 0.477 -8.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.936 0.213 -9.543 1.00 0.00 H new ATOM 74 N LYS A 5 -1.954 2.725 -6.767 1.00 0.00 N ATOM 75 CA LYS A 5 -3.246 2.327 -6.233 1.00 0.00 C ATOM 76 C LYS A 5 -3.175 0.870 -5.771 1.00 0.00 C ATOM 77 O LYS A 5 -2.091 0.295 -5.683 1.00 0.00 O ATOM 78 CB LYS A 5 -4.353 2.594 -7.255 1.00 0.00 C ATOM 79 CG LYS A 5 -4.423 4.081 -7.611 1.00 0.00 C ATOM 80 CD LYS A 5 -5.871 4.524 -7.832 1.00 0.00 C ATOM 81 CE LYS A 5 -6.437 5.194 -6.579 1.00 0.00 C ATOM 82 NZ LYS A 5 -6.587 4.208 -5.486 1.00 0.00 N ATOM 0 H LYS A 5 -1.821 2.524 -7.758 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.498 2.927 -5.359 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -4.170 2.009 -8.156 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.312 2.267 -6.852 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.976 4.672 -6.811 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.839 4.271 -8.512 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.919 5.217 -8.672 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -6.483 3.661 -8.095 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -5.776 6.000 -6.261 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -7.403 5.644 -6.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -7.035 4.664 -4.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -7.181 3.418 -5.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.651 3.848 -5.213 1.00 0.00 H new ATOM 96 N LEU A 6 -4.344 0.315 -5.487 1.00 0.00 N ATOM 97 CA LEU A 6 -4.428 -1.064 -5.036 1.00 0.00 C ATOM 98 C LEU A 6 -3.626 -1.956 -5.985 1.00 0.00 C ATOM 99 O LEU A 6 -2.860 -2.810 -5.540 1.00 0.00 O ATOM 100 CB LEU A 6 -5.890 -1.488 -4.881 1.00 0.00 C ATOM 101 CG LEU A 6 -6.610 -0.971 -3.634 1.00 0.00 C ATOM 102 CD1 LEU A 6 -7.052 0.482 -3.819 1.00 0.00 C ATOM 103 CD2 LEU A 6 -7.780 -1.883 -3.259 1.00 0.00 C ATOM 0 H LEU A 6 -5.241 0.795 -5.560 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.983 -1.170 -4.047 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.440 -1.151 -5.760 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.933 -2.577 -4.876 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.907 -0.990 -2.801 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.561 0.825 -2.918 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.178 1.108 -4.002 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.732 0.550 -4.668 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.275 -1.493 -2.369 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -8.492 -1.919 -4.084 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.408 -2.887 -3.056 1.00 0.00 H new ATOM 115 N VAL A 7 -3.828 -1.728 -7.274 1.00 0.00 N ATOM 116 CA VAL A 7 -3.133 -2.500 -8.289 1.00 0.00 C ATOM 117 C VAL A 7 -1.945 -1.692 -8.814 1.00 0.00 C ATOM 118 O VAL A 7 -2.071 -0.498 -9.080 1.00 0.00 O ATOM 119 CB VAL A 7 -4.109 -2.914 -9.392 1.00 0.00 C ATOM 120 CG1 VAL A 7 -3.424 -3.813 -10.423 1.00 0.00 C ATOM 121 CG2 VAL A 7 -5.345 -3.598 -8.803 1.00 0.00 C ATOM 0 H VAL A 7 -4.464 -1.019 -7.639 1.00 0.00 H new ATOM 0 HA VAL A 7 -2.736 -3.421 -7.863 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.438 -2.009 -9.903 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.141 -4.092 -11.195 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.591 -3.276 -10.878 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.051 -4.712 -9.932 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -6.022 -3.882 -9.608 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.041 -4.489 -8.254 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -5.854 -2.911 -8.127 1.00 0.00 H new ATOM 131 N PRO A 8 -0.788 -2.394 -8.952 1.00 0.00 N ATOM 132 CA PRO A 8 0.422 -1.754 -9.440 1.00 0.00 C ATOM 133 C PRO A 8 0.345 -1.518 -10.950 1.00 0.00 C ATOM 134 O PRO A 8 1.222 -1.953 -11.695 1.00 0.00 O ATOM 135 CB PRO A 8 1.550 -2.692 -9.042 1.00 0.00 C ATOM 136 CG PRO A 8 0.897 -4.035 -8.761 1.00 0.00 C ATOM 137 CD PRO A 8 -0.602 -3.809 -8.647 1.00 0.00 C ATOM 0 HA PRO A 8 0.577 -0.763 -9.013 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.288 -2.776 -9.840 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.074 -2.321 -8.161 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.117 -4.741 -9.561 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.289 -4.465 -7.840 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -1.152 -4.440 -9.345 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.964 -4.049 -7.647 1.00 0.00 H new ATOM 145 N LEU A 9 -0.711 -0.829 -11.356 1.00 0.00 N ATOM 146 CA LEU A 9 -0.913 -0.529 -12.764 1.00 0.00 C ATOM 147 C LEU A 9 -1.416 0.909 -12.907 1.00 0.00 C ATOM 148 O LEU A 9 -0.917 1.664 -13.741 1.00 0.00 O ATOM 149 CB LEU A 9 -1.833 -1.569 -13.406 1.00 0.00 C ATOM 150 CG LEU A 9 -1.192 -2.918 -13.739 1.00 0.00 C ATOM 151 CD1 LEU A 9 -2.211 -4.053 -13.624 1.00 0.00 C ATOM 152 CD2 LEU A 9 -0.526 -2.883 -15.116 1.00 0.00 C ATOM 0 H LEU A 9 -1.436 -0.470 -10.735 1.00 0.00 H new ATOM 0 HA LEU A 9 0.030 -0.593 -13.307 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.674 -1.745 -12.735 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.241 -1.147 -14.324 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.409 -3.114 -13.007 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -1.729 -5.000 -13.866 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.598 -4.092 -12.606 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.033 -3.876 -14.318 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.078 -3.854 -15.328 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.273 -2.654 -15.876 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.249 -2.116 -15.126 1.00 0.00 H new ATOM 164 N PHE A 10 -2.396 1.245 -12.082 1.00 0.00 N ATOM 165 CA PHE A 10 -2.972 2.579 -12.107 1.00 0.00 C ATOM 166 C PHE A 10 -2.396 3.445 -10.984 1.00 0.00 C ATOM 167 O PHE A 10 -2.286 2.996 -9.844 1.00 0.00 O ATOM 168 CB PHE A 10 -4.478 2.420 -11.892 1.00 0.00 C ATOM 169 CG PHE A 10 -5.234 1.922 -13.125 1.00 0.00 C ATOM 170 CD1 PHE A 10 -5.402 0.587 -13.327 1.00 0.00 C ATOM 171 CD2 PHE A 10 -5.737 2.813 -14.020 1.00 0.00 C ATOM 172 CE1 PHE A 10 -6.103 0.125 -14.472 1.00 0.00 C ATOM 173 CE2 PHE A 10 -6.438 2.351 -15.165 1.00 0.00 C ATOM 174 CZ PHE A 10 -6.606 1.017 -15.367 1.00 0.00 C ATOM 0 H PHE A 10 -2.806 0.616 -11.391 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.746 3.065 -13.056 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -4.646 1.724 -11.070 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.894 3.380 -11.587 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -5.002 -0.121 -12.616 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.603 3.873 -13.860 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -6.237 -0.935 -14.632 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -6.838 3.059 -15.876 1.00 0.00 H new ATOM 0 HZ PHE A 10 -7.139 0.666 -16.238 1.00 0.00 H new ATOM 184 N SER A 11 -2.045 4.670 -11.346 1.00 0.00 N ATOM 185 CA SER A 11 -1.484 5.603 -10.383 1.00 0.00 C ATOM 186 C SER A 11 -2.374 6.843 -10.277 1.00 0.00 C ATOM 187 O SER A 11 -3.033 7.223 -11.243 1.00 0.00 O ATOM 188 CB SER A 11 -0.059 6.003 -10.771 1.00 0.00 C ATOM 189 OG SER A 11 0.077 6.196 -12.176 1.00 0.00 O ATOM 0 H SER A 11 -2.138 5.038 -12.293 1.00 0.00 H new ATOM 0 HA SER A 11 -1.442 5.110 -9.412 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.214 6.921 -10.251 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.637 5.231 -10.442 1.00 0.00 H new ATOM 0 HG SER A 11 1.000 6.452 -12.383 1.00 0.00 H new ATOM 195 N LYS A 12 -2.365 7.439 -9.094 1.00 0.00 N ATOM 196 CA LYS A 12 -3.163 8.628 -8.848 1.00 0.00 C ATOM 197 C LYS A 12 -2.326 9.647 -8.072 1.00 0.00 C ATOM 198 O LYS A 12 -1.307 9.296 -7.479 1.00 0.00 O ATOM 199 CB LYS A 12 -4.477 8.258 -8.158 1.00 0.00 C ATOM 200 CG LYS A 12 -5.660 8.979 -8.808 1.00 0.00 C ATOM 201 CD LYS A 12 -6.066 8.297 -10.116 1.00 0.00 C ATOM 202 CE LYS A 12 -7.403 8.839 -10.624 1.00 0.00 C ATOM 203 NZ LYS A 12 -7.271 10.259 -11.019 1.00 0.00 N ATOM 0 H LYS A 12 -1.817 7.120 -8.295 1.00 0.00 H new ATOM 0 HA LYS A 12 -3.446 9.099 -9.790 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.629 7.180 -8.212 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.423 8.520 -7.101 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.506 8.989 -8.121 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.395 10.018 -9.003 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.294 8.458 -10.869 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.141 7.221 -9.961 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.741 8.249 -11.476 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.161 8.741 -9.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.179 10.601 -11.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.002 10.826 -10.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.539 10.349 -11.752 1.00 0.00 H new ATOM 217 N THR A 13 -2.787 10.889 -8.102 1.00 0.00 N ATOM 218 CA THR A 13 -2.094 11.961 -7.408 1.00 0.00 C ATOM 219 C THR A 13 -2.946 12.486 -6.251 1.00 0.00 C ATOM 220 O THR A 13 -4.096 12.876 -6.448 1.00 0.00 O ATOM 221 CB THR A 13 -1.738 13.036 -8.437 1.00 0.00 C ATOM 222 OG1 THR A 13 -0.928 12.352 -9.389 1.00 0.00 O ATOM 223 CG2 THR A 13 -0.812 14.111 -7.864 1.00 0.00 C ATOM 0 H THR A 13 -3.632 11.177 -8.596 1.00 0.00 H new ATOM 0 HA THR A 13 -1.169 11.606 -6.953 1.00 0.00 H new ATOM 0 HB THR A 13 -2.652 13.502 -8.805 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.654 12.976 -10.094 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.591 14.849 -8.635 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.301 14.601 -7.022 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.116 13.650 -7.526 1.00 0.00 H new ATOM 231 N CYS A 14 -2.349 12.480 -5.068 1.00 0.00 N ATOM 232 CA CYS A 14 -3.038 12.950 -3.879 1.00 0.00 C ATOM 233 C CYS A 14 -3.297 14.450 -4.035 1.00 0.00 C ATOM 234 O CYS A 14 -2.358 15.242 -4.101 1.00 0.00 O ATOM 235 CB CYS A 14 -2.248 12.637 -2.606 1.00 0.00 C ATOM 236 SG CYS A 14 -1.407 11.012 -2.606 1.00 0.00 S ATOM 0 H CYS A 14 -1.395 12.157 -4.908 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.989 12.427 -3.776 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.501 13.417 -2.457 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.927 12.679 -1.754 1.00 0.00 H new ATOM 241 N PRO A 15 -4.609 14.804 -4.092 1.00 0.00 N ATOM 242 CA PRO A 15 -5.003 16.195 -4.239 1.00 0.00 C ATOM 243 C PRO A 15 -4.817 16.960 -2.927 1.00 0.00 C ATOM 244 O PRO A 15 -4.365 16.393 -1.933 1.00 0.00 O ATOM 245 CB PRO A 15 -6.451 16.147 -4.699 1.00 0.00 C ATOM 246 CG PRO A 15 -6.954 14.757 -4.346 1.00 0.00 C ATOM 247 CD PRO A 15 -5.747 13.893 -4.017 1.00 0.00 C ATOM 0 HA PRO A 15 -4.387 16.732 -4.960 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -7.044 16.915 -4.203 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -6.527 16.329 -5.771 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -7.634 14.802 -3.495 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -7.513 14.331 -5.179 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -5.835 13.450 -3.025 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -5.644 13.071 -4.725 1.00 0.00 H new ATOM 255 N ALA A 16 -5.175 18.235 -2.967 1.00 0.00 N ATOM 256 CA ALA A 16 -5.054 19.083 -1.793 1.00 0.00 C ATOM 257 C ALA A 16 -5.749 18.409 -0.609 1.00 0.00 C ATOM 258 O ALA A 16 -6.867 17.914 -0.740 1.00 0.00 O ATOM 259 CB ALA A 16 -5.633 20.465 -2.100 1.00 0.00 C ATOM 0 H ALA A 16 -5.549 18.701 -3.794 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.006 19.221 -1.525 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.542 21.101 -1.220 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.085 20.913 -2.929 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.684 20.367 -2.370 1.00 0.00 H new ATOM 265 N GLY A 17 -5.058 18.413 0.522 1.00 0.00 N ATOM 266 CA GLY A 17 -5.595 17.808 1.729 1.00 0.00 C ATOM 267 C GLY A 17 -4.801 16.560 2.118 1.00 0.00 C ATOM 268 O GLY A 17 -4.520 16.340 3.295 1.00 0.00 O ATOM 0 H GLY A 17 -4.131 18.826 0.628 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.567 18.530 2.545 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.641 17.544 1.573 1.00 0.00 H new ATOM 272 N LYS A 18 -4.461 15.775 1.106 1.00 0.00 N ATOM 273 CA LYS A 18 -3.704 14.554 1.327 1.00 0.00 C ATOM 274 C LYS A 18 -2.309 14.707 0.717 1.00 0.00 C ATOM 275 O LYS A 18 -2.175 14.947 -0.482 1.00 0.00 O ATOM 276 CB LYS A 18 -4.476 13.343 0.801 1.00 0.00 C ATOM 277 CG LYS A 18 -5.865 13.259 1.437 1.00 0.00 C ATOM 278 CD LYS A 18 -6.745 12.246 0.703 1.00 0.00 C ATOM 279 CE LYS A 18 -8.007 11.931 1.508 1.00 0.00 C ATOM 280 NZ LYS A 18 -8.848 13.140 1.649 1.00 0.00 N ATOM 0 H LYS A 18 -4.696 15.961 0.131 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.568 14.377 2.394 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.572 13.411 -0.283 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.919 12.431 1.015 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.772 12.973 2.485 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.339 14.240 1.415 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -7.022 12.641 -0.275 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.182 11.329 0.529 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.574 11.143 1.013 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.732 11.555 2.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.739 12.890 2.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.342 13.851 2.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.055 13.530 0.708 1.00 0.00 H new ATOM 294 N ASN A 19 -1.306 14.560 1.570 1.00 0.00 N ATOM 295 CA ASN A 19 0.074 14.678 1.130 1.00 0.00 C ATOM 296 C ASN A 19 0.871 13.474 1.635 1.00 0.00 C ATOM 297 O ASN A 19 2.099 13.517 1.691 1.00 0.00 O ATOM 298 CB ASN A 19 0.724 15.945 1.690 1.00 0.00 C ATOM 299 CG ASN A 19 0.000 17.198 1.193 1.00 0.00 C ATOM 300 OD1 ASN A 19 -0.461 17.275 0.066 1.00 0.00 O ATOM 301 ND2 ASN A 19 -0.074 18.173 2.095 1.00 0.00 N ATOM 0 H ASN A 19 -1.421 14.360 2.564 1.00 0.00 H new ATOM 0 HA ASN A 19 0.078 14.722 0.041 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.704 15.917 2.779 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.772 15.983 1.391 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -0.538 19.051 1.861 1.00 0.00 H new ATOM 0 HD22 ASN A 19 0.333 18.043 3.021 1.00 0.00 H new ATOM 308 N LEU A 20 0.140 12.429 1.992 1.00 0.00 N ATOM 309 CA LEU A 20 0.763 11.215 2.492 1.00 0.00 C ATOM 310 C LEU A 20 0.219 10.012 1.719 1.00 0.00 C ATOM 311 O LEU A 20 -0.805 10.114 1.044 1.00 0.00 O ATOM 312 CB LEU A 20 0.583 11.105 4.007 1.00 0.00 C ATOM 313 CG LEU A 20 1.360 12.119 4.850 1.00 0.00 C ATOM 314 CD1 LEU A 20 0.879 12.107 6.302 1.00 0.00 C ATOM 315 CD2 LEU A 20 2.868 11.880 4.743 1.00 0.00 C ATOM 0 H LEU A 20 -0.878 12.397 1.945 1.00 0.00 H new ATOM 0 HA LEU A 20 1.840 11.242 2.324 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.478 11.209 4.235 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.879 10.103 4.316 1.00 0.00 H new ATOM 0 HG LEU A 20 1.163 13.115 4.454 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.447 12.836 6.880 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.180 12.362 6.337 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.027 11.114 6.726 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.397 12.614 5.351 1.00 0.00 H new ATOM 0 HD22 LEU A 20 3.104 10.877 5.098 1.00 0.00 H new ATOM 0 HD23 LEU A 20 3.179 11.979 3.703 1.00 0.00 H new ATOM 327 N CYS A 21 0.927 8.899 1.844 1.00 0.00 N ATOM 328 CA CYS A 21 0.528 7.678 1.165 1.00 0.00 C ATOM 329 C CYS A 21 0.288 6.598 2.222 1.00 0.00 C ATOM 330 O CYS A 21 1.162 6.322 3.043 1.00 0.00 O ATOM 331 CB CYS A 21 1.565 7.241 0.128 1.00 0.00 C ATOM 332 SG CYS A 21 1.727 8.359 -1.312 1.00 0.00 S ATOM 0 H CYS A 21 1.775 8.817 2.405 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.393 7.853 0.609 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.535 7.159 0.617 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.303 6.245 -0.230 1.00 0.00 H new ATOM 337 N TYR A 22 -0.901 6.015 2.168 1.00 0.00 N ATOM 338 CA TYR A 22 -1.266 4.972 3.110 1.00 0.00 C ATOM 339 C TYR A 22 -1.212 3.593 2.450 1.00 0.00 C ATOM 340 O TYR A 22 -1.513 3.456 1.265 1.00 0.00 O ATOM 341 CB TYR A 22 -2.708 5.267 3.529 1.00 0.00 C ATOM 342 CG TYR A 22 -3.762 4.588 2.651 1.00 0.00 C ATOM 343 CD1 TYR A 22 -3.907 3.216 2.683 1.00 0.00 C ATOM 344 CD2 TYR A 22 -4.568 5.348 1.829 1.00 0.00 C ATOM 345 CE1 TYR A 22 -4.899 2.577 1.858 1.00 0.00 C ATOM 346 CE2 TYR A 22 -5.560 4.710 1.003 1.00 0.00 C ATOM 347 CZ TYR A 22 -5.676 3.356 1.058 1.00 0.00 C ATOM 348 OH TYR A 22 -6.613 2.752 0.279 1.00 0.00 O ATOM 0 H TYR A 22 -1.624 6.246 1.486 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.578 4.962 3.956 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.848 4.946 4.561 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -2.869 6.345 3.505 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.276 2.621 3.327 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.455 6.422 1.805 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.023 1.504 1.874 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.197 5.293 0.355 1.00 0.00 H new ATOM 0 HH TYR A 22 -7.095 3.430 -0.239 1.00 0.00 H new ATOM 358 N LYS A 23 -0.827 2.605 3.245 1.00 0.00 N ATOM 359 CA LYS A 23 -0.729 1.242 2.752 1.00 0.00 C ATOM 360 C LYS A 23 -1.258 0.280 3.818 1.00 0.00 C ATOM 361 O LYS A 23 -0.894 0.384 4.988 1.00 0.00 O ATOM 362 CB LYS A 23 0.701 0.936 2.302 1.00 0.00 C ATOM 363 CG LYS A 23 1.563 0.488 3.484 1.00 0.00 C ATOM 364 CD LYS A 23 3.037 0.398 3.084 1.00 0.00 C ATOM 365 CE LYS A 23 3.767 -0.660 3.915 1.00 0.00 C ATOM 366 NZ LYS A 23 4.905 -1.222 3.154 1.00 0.00 N ATOM 0 H LYS A 23 -0.579 2.722 4.228 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.351 1.111 1.867 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.688 0.156 1.541 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.139 1.822 1.843 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.449 1.191 4.309 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.220 -0.483 3.842 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.116 0.152 2.025 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.515 1.368 3.222 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.126 -0.217 4.844 1.00 0.00 H new ATOM 0 HE3 LYS A 23 3.076 -1.457 4.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.654 -1.513 3.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.584 -2.047 2.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.278 -0.501 2.504 1.00 0.00 H new ATOM 380 N MET A 24 -2.109 -0.634 3.374 1.00 0.00 N ATOM 381 CA MET A 24 -2.691 -1.614 4.275 1.00 0.00 C ATOM 382 C MET A 24 -2.159 -3.017 3.978 1.00 0.00 C ATOM 383 O MET A 24 -2.254 -3.494 2.848 1.00 0.00 O ATOM 384 CB MET A 24 -4.214 -1.602 4.127 1.00 0.00 C ATOM 385 CG MET A 24 -4.888 -2.260 5.333 1.00 0.00 C ATOM 386 SD MET A 24 -5.473 -3.888 4.893 1.00 0.00 S ATOM 387 CE MET A 24 -7.225 -3.669 5.158 1.00 0.00 C ATOM 0 H MET A 24 -2.409 -0.716 2.403 1.00 0.00 H new ATOM 0 HA MET A 24 -2.414 -1.351 5.296 1.00 0.00 H new ATOM 0 HB2 MET A 24 -4.565 -0.575 4.025 1.00 0.00 H new ATOM 0 HB3 MET A 24 -4.498 -2.128 3.215 1.00 0.00 H new ATOM 0 HG2 MET A 24 -4.183 -2.330 6.161 1.00 0.00 H new ATOM 0 HG3 MET A 24 -5.721 -1.645 5.675 1.00 0.00 H new ATOM 0 HE1 MET A 24 -7.713 -4.643 5.190 1.00 0.00 H new ATOM 0 HE2 MET A 24 -7.388 -3.150 6.103 1.00 0.00 H new ATOM 0 HE3 MET A 24 -7.645 -3.080 4.343 1.00 0.00 H new ATOM 397 N PHE A 25 -1.612 -3.639 5.011 1.00 0.00 N ATOM 398 CA PHE A 25 -1.065 -4.979 4.875 1.00 0.00 C ATOM 399 C PHE A 25 -1.708 -5.939 5.877 1.00 0.00 C ATOM 400 O PHE A 25 -2.081 -5.534 6.978 1.00 0.00 O ATOM 401 CB PHE A 25 0.434 -4.882 5.168 1.00 0.00 C ATOM 402 CG PHE A 25 1.282 -4.501 3.954 1.00 0.00 C ATOM 403 CD1 PHE A 25 1.143 -3.273 3.385 1.00 0.00 C ATOM 404 CD2 PHE A 25 2.176 -5.390 3.442 1.00 0.00 C ATOM 405 CE1 PHE A 25 1.931 -2.920 2.258 1.00 0.00 C ATOM 406 CE2 PHE A 25 2.963 -5.036 2.315 1.00 0.00 C ATOM 407 CZ PHE A 25 2.824 -3.808 1.746 1.00 0.00 C ATOM 0 H PHE A 25 -1.535 -3.240 5.947 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.260 -5.360 3.873 1.00 0.00 H new ATOM 0 HB2 PHE A 25 0.593 -4.145 5.955 1.00 0.00 H new ATOM 0 HB3 PHE A 25 0.781 -5.840 5.554 1.00 0.00 H new ATOM 0 HD1 PHE A 25 0.433 -2.567 3.791 1.00 0.00 H new ATOM 0 HD2 PHE A 25 2.287 -6.365 3.893 1.00 0.00 H new ATOM 0 HE1 PHE A 25 1.821 -1.945 1.807 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.672 -5.742 1.909 1.00 0.00 H new ATOM 0 HZ PHE A 25 3.423 -3.539 0.888 1.00 0.00 H new ATOM 417 N MET A 26 -1.818 -7.192 5.461 1.00 0.00 N ATOM 418 CA MET A 26 -2.410 -8.212 6.310 1.00 0.00 C ATOM 419 C MET A 26 -1.332 -8.974 7.084 1.00 0.00 C ATOM 420 O MET A 26 -0.320 -9.377 6.513 1.00 0.00 O ATOM 421 CB MET A 26 -3.208 -9.193 5.448 1.00 0.00 C ATOM 422 CG MET A 26 -4.663 -8.739 5.306 1.00 0.00 C ATOM 423 SD MET A 26 -4.723 -7.028 4.804 1.00 0.00 S ATOM 424 CE MET A 26 -6.399 -6.942 4.196 1.00 0.00 C ATOM 0 H MET A 26 -1.507 -7.524 4.548 1.00 0.00 H new ATOM 0 HA MET A 26 -3.070 -7.724 7.027 1.00 0.00 H new ATOM 0 HB2 MET A 26 -2.750 -9.272 4.462 1.00 0.00 H new ATOM 0 HB3 MET A 26 -3.175 -10.186 5.896 1.00 0.00 H new ATOM 0 HG2 MET A 26 -5.176 -9.360 4.572 1.00 0.00 H new ATOM 0 HG3 MET A 26 -5.187 -8.867 6.253 1.00 0.00 H new ATOM 0 HE1 MET A 26 -6.516 -6.053 3.576 1.00 0.00 H new ATOM 0 HE2 MET A 26 -6.617 -7.830 3.602 1.00 0.00 H new ATOM 0 HE3 MET A 26 -7.089 -6.891 5.038 1.00 0.00 H new ATOM 434 N VAL A 27 -1.587 -9.148 8.373 1.00 0.00 N ATOM 435 CA VAL A 27 -0.651 -9.854 9.232 1.00 0.00 C ATOM 436 C VAL A 27 -0.578 -11.320 8.802 1.00 0.00 C ATOM 437 O VAL A 27 -1.103 -12.198 9.485 1.00 0.00 O ATOM 438 CB VAL A 27 -1.053 -9.680 10.698 1.00 0.00 C ATOM 439 CG1 VAL A 27 -2.364 -10.410 10.997 1.00 0.00 C ATOM 440 CG2 VAL A 27 0.063 -10.152 11.632 1.00 0.00 C ATOM 0 H VAL A 27 -2.428 -8.812 8.843 1.00 0.00 H new ATOM 0 HA VAL A 27 0.350 -9.435 9.132 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.213 -8.617 10.878 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.627 -10.270 12.045 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -3.157 -10.007 10.367 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -2.243 -11.474 10.792 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.248 -10.017 12.668 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.269 -11.207 11.449 1.00 0.00 H new ATOM 0 HG23 VAL A 27 0.965 -9.569 11.445 1.00 0.00 H new ATOM 450 N ALA A 28 0.078 -11.541 7.672 1.00 0.00 N ATOM 451 CA ALA A 28 0.227 -12.886 7.143 1.00 0.00 C ATOM 452 C ALA A 28 1.273 -12.877 6.027 1.00 0.00 C ATOM 453 O ALA A 28 2.108 -13.778 5.947 1.00 0.00 O ATOM 454 CB ALA A 28 -1.133 -13.399 6.663 1.00 0.00 C ATOM 0 H ALA A 28 0.512 -10.811 7.108 1.00 0.00 H new ATOM 0 HA ALA A 28 0.578 -13.567 7.918 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.022 -14.408 6.266 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.832 -13.413 7.499 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -1.515 -12.742 5.882 1.00 0.00 H new ATOM 460 N ALA A 29 1.195 -11.850 5.193 1.00 0.00 N ATOM 461 CA ALA A 29 2.126 -11.713 4.086 1.00 0.00 C ATOM 462 C ALA A 29 2.812 -10.348 4.168 1.00 0.00 C ATOM 463 O ALA A 29 2.496 -9.443 3.397 1.00 0.00 O ATOM 464 CB ALA A 29 1.380 -11.912 2.765 1.00 0.00 C ATOM 0 H ALA A 29 0.502 -11.105 5.262 1.00 0.00 H new ATOM 0 HA ALA A 29 2.903 -12.476 4.141 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.078 -11.809 1.934 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.935 -12.907 2.745 1.00 0.00 H new ATOM 0 HB3 ALA A 29 0.595 -11.162 2.674 1.00 0.00 H new ATOM 470 N PRO A 30 3.763 -10.240 5.134 1.00 0.00 N ATOM 471 CA PRO A 30 4.496 -9.000 5.327 1.00 0.00 C ATOM 472 C PRO A 30 5.542 -8.805 4.228 1.00 0.00 C ATOM 473 O PRO A 30 6.730 -8.665 4.514 1.00 0.00 O ATOM 474 CB PRO A 30 5.107 -9.117 6.714 1.00 0.00 C ATOM 475 CG PRO A 30 5.082 -10.597 7.058 1.00 0.00 C ATOM 476 CD PRO A 30 4.163 -11.291 6.065 1.00 0.00 C ATOM 0 HA PRO A 30 3.858 -8.119 5.260 1.00 0.00 H new ATOM 0 HB2 PRO A 30 6.126 -8.731 6.725 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.538 -8.538 7.441 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.086 -11.018 7.007 1.00 0.00 H new ATOM 0 HG3 PRO A 30 4.725 -10.746 8.077 1.00 0.00 H new ATOM 0 HD2 PRO A 30 4.677 -12.102 5.549 1.00 0.00 H new ATOM 0 HD3 PRO A 30 3.298 -11.728 6.564 1.00 0.00 H new ATOM 484 N HIS A 31 5.062 -8.802 2.993 1.00 0.00 N ATOM 485 CA HIS A 31 5.940 -8.627 1.849 1.00 0.00 C ATOM 486 C HIS A 31 5.162 -7.986 0.698 1.00 0.00 C ATOM 487 O HIS A 31 5.631 -7.029 0.083 1.00 0.00 O ATOM 488 CB HIS A 31 6.594 -9.953 1.457 1.00 0.00 C ATOM 489 CG HIS A 31 7.420 -9.882 0.195 1.00 0.00 C ATOM 490 ND1 HIS A 31 7.226 -10.736 -0.877 1.00 0.00 N ATOM 491 CD2 HIS A 31 8.442 -9.050 -0.156 1.00 0.00 C ATOM 492 CE1 HIS A 31 8.099 -10.424 -1.824 1.00 0.00 C ATOM 493 NE2 HIS A 31 8.852 -9.379 -1.375 1.00 0.00 N ATOM 0 H HIS A 31 4.076 -8.918 2.760 1.00 0.00 H new ATOM 0 HA HIS A 31 6.754 -7.952 2.112 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.230 -10.289 2.276 1.00 0.00 H new ATOM 0 HB3 HIS A 31 5.816 -10.706 1.328 1.00 0.00 H new ATOM 0 HD2 HIS A 31 8.849 -8.257 0.455 1.00 0.00 H new ATOM 0 HE1 HIS A 31 8.197 -10.911 -2.783 1.00 0.00 H new ATOM 0 HE2 HIS A 31 9.606 -8.925 -1.891 1.00 0.00 H new ATOM 501 N VAL A 32 3.987 -8.540 0.440 1.00 0.00 N ATOM 502 CA VAL A 32 3.139 -8.035 -0.627 1.00 0.00 C ATOM 503 C VAL A 32 2.032 -7.167 -0.025 1.00 0.00 C ATOM 504 O VAL A 32 1.415 -7.543 0.970 1.00 0.00 O ATOM 505 CB VAL A 32 2.599 -9.199 -1.461 1.00 0.00 C ATOM 506 CG1 VAL A 32 1.810 -8.688 -2.668 1.00 0.00 C ATOM 507 CG2 VAL A 32 3.730 -10.131 -1.899 1.00 0.00 C ATOM 0 H VAL A 32 3.602 -9.334 0.951 1.00 0.00 H new ATOM 0 HA VAL A 32 3.713 -7.405 -1.306 1.00 0.00 H new ATOM 0 HB VAL A 32 1.917 -9.773 -0.834 1.00 0.00 H new ATOM 0 HG11 VAL A 32 1.437 -9.535 -3.244 1.00 0.00 H new ATOM 0 HG12 VAL A 32 0.970 -8.085 -2.324 1.00 0.00 H new ATOM 0 HG13 VAL A 32 2.460 -8.080 -3.297 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.319 -10.949 -2.490 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.448 -9.574 -2.501 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.230 -10.535 -1.019 1.00 0.00 H new ATOM 517 N PRO A 33 1.810 -5.991 -0.670 1.00 0.00 N ATOM 518 CA PRO A 33 0.788 -5.066 -0.209 1.00 0.00 C ATOM 519 C PRO A 33 -0.611 -5.569 -0.571 1.00 0.00 C ATOM 520 O PRO A 33 -0.768 -6.365 -1.495 1.00 0.00 O ATOM 521 CB PRO A 33 1.132 -3.740 -0.869 1.00 0.00 C ATOM 522 CG PRO A 33 2.049 -4.079 -2.033 1.00 0.00 C ATOM 523 CD PRO A 33 2.522 -5.512 -1.852 1.00 0.00 C ATOM 0 HA PRO A 33 0.771 -4.964 0.876 1.00 0.00 H new ATOM 0 HB2 PRO A 33 0.232 -3.231 -1.216 1.00 0.00 H new ATOM 0 HB3 PRO A 33 1.626 -3.070 -0.165 1.00 0.00 H new ATOM 0 HG2 PRO A 33 1.521 -3.968 -2.980 1.00 0.00 H new ATOM 0 HG3 PRO A 33 2.899 -3.397 -2.060 1.00 0.00 H new ATOM 0 HD2 PRO A 33 2.290 -6.119 -2.727 1.00 0.00 H new ATOM 0 HD3 PRO A 33 3.602 -5.558 -1.709 1.00 0.00 H new ATOM 531 N VAL A 34 -1.591 -5.083 0.177 1.00 0.00 N ATOM 532 CA VAL A 34 -2.971 -5.474 -0.053 1.00 0.00 C ATOM 533 C VAL A 34 -3.721 -4.316 -0.716 1.00 0.00 C ATOM 534 O VAL A 34 -4.297 -4.479 -1.791 1.00 0.00 O ATOM 535 CB VAL A 34 -3.613 -5.927 1.260 1.00 0.00 C ATOM 536 CG1 VAL A 34 -5.073 -6.329 1.046 1.00 0.00 C ATOM 537 CG2 VAL A 34 -2.817 -7.070 1.892 1.00 0.00 C ATOM 0 H VAL A 34 -1.456 -4.422 0.942 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.018 -6.325 -0.733 1.00 0.00 H new ATOM 0 HB VAL A 34 -3.596 -5.084 1.951 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -5.506 -6.647 1.995 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -5.632 -5.477 0.660 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.123 -7.150 0.331 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.294 -7.374 2.824 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.789 -7.917 1.206 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.800 -6.735 2.097 1.00 0.00 H new ATOM 547 N LYS A 35 -3.688 -3.173 -0.048 1.00 0.00 N ATOM 548 CA LYS A 35 -4.357 -1.988 -0.558 1.00 0.00 C ATOM 549 C LYS A 35 -3.370 -0.820 -0.580 1.00 0.00 C ATOM 550 O LYS A 35 -2.377 -0.827 0.146 1.00 0.00 O ATOM 551 CB LYS A 35 -5.629 -1.704 0.243 1.00 0.00 C ATOM 552 CG LYS A 35 -6.590 -2.894 0.187 1.00 0.00 C ATOM 553 CD LYS A 35 -7.260 -3.121 1.544 1.00 0.00 C ATOM 554 CE LYS A 35 -8.379 -4.159 1.435 1.00 0.00 C ATOM 555 NZ LYS A 35 -9.611 -3.538 0.898 1.00 0.00 N ATOM 0 H LYS A 35 -3.208 -3.042 0.843 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.685 -2.148 -1.585 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -5.370 -1.490 1.280 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -6.121 -0.816 -0.153 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -7.351 -2.716 -0.573 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -6.047 -3.791 -0.109 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.518 -3.456 2.269 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -7.666 -2.180 1.915 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -8.064 -4.976 0.786 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -8.580 -4.591 2.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -10.361 -4.256 0.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -9.920 -2.774 1.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -9.420 -3.147 -0.047 1.00 0.00 H new ATOM 569 N ARG A 36 -3.677 0.157 -1.421 1.00 0.00 N ATOM 570 CA ARG A 36 -2.829 1.331 -1.546 1.00 0.00 C ATOM 571 C ARG A 36 -3.650 2.530 -2.024 1.00 0.00 C ATOM 572 O ARG A 36 -4.389 2.431 -3.002 1.00 0.00 O ATOM 573 CB ARG A 36 -1.685 1.080 -2.531 1.00 0.00 C ATOM 574 CG ARG A 36 -0.945 -0.216 -2.193 1.00 0.00 C ATOM 575 CD ARG A 36 0.130 -0.521 -3.238 1.00 0.00 C ATOM 576 NE ARG A 36 -0.311 -1.634 -4.108 1.00 0.00 N ATOM 577 CZ ARG A 36 0.523 -2.422 -4.801 1.00 0.00 C ATOM 578 NH1 ARG A 36 1.847 -2.224 -4.729 1.00 0.00 N ATOM 579 NH2 ARG A 36 0.034 -3.408 -5.565 1.00 0.00 N ATOM 0 H ARG A 36 -4.501 0.160 -2.022 1.00 0.00 H new ATOM 0 HA ARG A 36 -2.408 1.543 -0.563 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.080 1.024 -3.546 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -0.988 1.918 -2.506 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.486 -0.131 -1.208 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -1.654 -1.042 -2.144 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.326 0.366 -3.840 1.00 0.00 H new ATOM 0 HD3 ARG A 36 1.065 -0.784 -2.744 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.312 -1.813 -4.185 1.00 0.00 H new ATOM 0 HH11 ARG A 36 2.220 -1.474 -4.147 1.00 0.00 H new ATOM 0 HH12 ARG A 36 2.482 -2.824 -5.256 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -0.973 -3.559 -5.619 1.00 0.00 H new ATOM 0 HH22 ARG A 36 0.669 -4.007 -6.092 1.00 0.00 H new ATOM 593 N GLY A 37 -3.493 3.636 -1.311 1.00 0.00 N ATOM 594 CA GLY A 37 -4.210 4.853 -1.649 1.00 0.00 C ATOM 595 C GLY A 37 -3.559 6.073 -0.996 1.00 0.00 C ATOM 596 O GLY A 37 -2.494 5.963 -0.390 1.00 0.00 O ATOM 0 H GLY A 37 -2.879 3.714 -0.500 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.226 4.981 -2.731 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.247 4.771 -1.322 1.00 0.00 H new ATOM 600 N CYS A 38 -4.225 7.209 -1.142 1.00 0.00 N ATOM 601 CA CYS A 38 -3.724 8.449 -0.573 1.00 0.00 C ATOM 602 C CYS A 38 -4.473 8.715 0.735 1.00 0.00 C ATOM 603 O CYS A 38 -5.529 8.134 0.979 1.00 0.00 O ATOM 604 CB CYS A 38 -3.858 9.616 -1.554 1.00 0.00 C ATOM 605 SG CYS A 38 -2.692 9.570 -2.964 1.00 0.00 S ATOM 0 H CYS A 38 -5.107 7.297 -1.646 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.658 8.353 -0.367 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.876 9.631 -1.943 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.711 10.549 -1.010 1.00 0.00 H new ATOM 610 N ILE A 39 -3.896 9.593 1.541 1.00 0.00 N ATOM 611 CA ILE A 39 -4.495 9.943 2.818 1.00 0.00 C ATOM 612 C ILE A 39 -3.879 11.249 3.325 1.00 0.00 C ATOM 613 O ILE A 39 -2.839 11.682 2.831 1.00 0.00 O ATOM 614 CB ILE A 39 -4.370 8.781 3.805 1.00 0.00 C ATOM 615 CG1 ILE A 39 -5.482 8.831 4.855 1.00 0.00 C ATOM 616 CG2 ILE A 39 -2.980 8.750 4.443 1.00 0.00 C ATOM 617 CD1 ILE A 39 -5.843 7.425 5.339 1.00 0.00 C ATOM 0 H ILE A 39 -3.020 10.073 1.335 1.00 0.00 H new ATOM 0 HA ILE A 39 -5.564 10.118 2.701 1.00 0.00 H new ATOM 0 HB ILE A 39 -4.491 7.849 3.252 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -5.161 9.439 5.701 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -6.364 9.312 4.433 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -2.918 7.914 5.140 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -2.225 8.630 3.666 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -2.805 9.683 4.978 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -6.636 7.489 6.085 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -6.186 6.827 4.495 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.965 6.956 5.783 1.00 0.00 H new ATOM 629 N ASP A 40 -4.547 11.840 4.304 1.00 0.00 N ATOM 630 CA ASP A 40 -4.079 13.087 4.884 1.00 0.00 C ATOM 631 C ASP A 40 -3.547 12.822 6.293 1.00 0.00 C ATOM 632 O ASP A 40 -2.400 13.146 6.599 1.00 0.00 O ATOM 633 CB ASP A 40 -5.215 14.106 4.991 1.00 0.00 C ATOM 634 CG ASP A 40 -6.511 13.568 5.601 1.00 0.00 C ATOM 635 OD1 ASP A 40 -7.100 12.662 4.972 1.00 0.00 O ATOM 636 OD2 ASP A 40 -6.883 14.074 6.681 1.00 0.00 O ATOM 0 H ASP A 40 -5.410 11.478 4.711 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.297 13.486 4.238 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -4.871 14.949 5.591 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -5.433 14.491 3.995 1.00 0.00 H new ATOM 641 N VAL A 41 -4.406 12.236 7.115 1.00 0.00 N ATOM 642 CA VAL A 41 -4.037 11.924 8.485 1.00 0.00 C ATOM 643 C VAL A 41 -3.814 10.416 8.617 1.00 0.00 C ATOM 644 O VAL A 41 -4.687 9.623 8.270 1.00 0.00 O ATOM 645 CB VAL A 41 -5.100 12.458 9.448 1.00 0.00 C ATOM 646 CG1 VAL A 41 -4.918 11.866 10.847 1.00 0.00 C ATOM 647 CG2 VAL A 41 -5.081 13.987 9.492 1.00 0.00 C ATOM 0 H VAL A 41 -5.356 11.969 6.858 1.00 0.00 H new ATOM 0 HA VAL A 41 -3.101 12.416 8.750 1.00 0.00 H new ATOM 0 HB VAL A 41 -6.076 12.146 9.077 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -5.686 12.261 11.512 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -5.005 10.781 10.797 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -3.933 12.134 11.230 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -5.846 14.341 10.184 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -4.102 14.329 9.828 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -5.282 14.382 8.496 1.00 0.00 H new ATOM 657 N CYS A 42 -2.639 10.066 9.121 1.00 0.00 N ATOM 658 CA CYS A 42 -2.290 8.668 9.304 1.00 0.00 C ATOM 659 C CYS A 42 -3.159 8.098 10.427 1.00 0.00 C ATOM 660 O CYS A 42 -3.123 8.589 11.554 1.00 0.00 O ATOM 661 CB CYS A 42 -0.798 8.490 9.591 1.00 0.00 C ATOM 662 SG CYS A 42 -0.164 6.792 9.339 1.00 0.00 S ATOM 0 H CYS A 42 -1.917 10.727 9.408 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.484 8.119 8.382 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.236 9.171 8.952 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.603 8.786 10.622 1.00 0.00 H new ATOM 667 N PRO A 43 -3.940 7.043 10.071 1.00 0.00 N ATOM 668 CA PRO A 43 -4.817 6.402 11.035 1.00 0.00 C ATOM 669 C PRO A 43 -4.019 5.528 12.006 1.00 0.00 C ATOM 670 O PRO A 43 -2.796 5.442 11.907 1.00 0.00 O ATOM 671 CB PRO A 43 -5.808 5.609 10.200 1.00 0.00 C ATOM 672 CG PRO A 43 -5.171 5.460 8.827 1.00 0.00 C ATOM 673 CD PRO A 43 -4.009 6.435 8.745 1.00 0.00 C ATOM 0 HA PRO A 43 -5.337 7.118 11.672 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -6.004 4.635 10.647 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -6.765 6.127 10.133 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -4.823 4.438 8.676 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -5.900 5.668 8.043 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -3.080 5.923 8.495 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -4.176 7.186 7.973 1.00 0.00 H new ATOM 681 N LYS A 44 -4.744 4.902 12.921 1.00 0.00 N ATOM 682 CA LYS A 44 -4.119 4.039 13.908 1.00 0.00 C ATOM 683 C LYS A 44 -4.006 2.622 13.342 1.00 0.00 C ATOM 684 O LYS A 44 -4.833 2.206 12.531 1.00 0.00 O ATOM 685 CB LYS A 44 -4.873 4.111 15.238 1.00 0.00 C ATOM 686 CG LYS A 44 -3.929 3.870 16.417 1.00 0.00 C ATOM 687 CD LYS A 44 -3.187 5.152 16.797 1.00 0.00 C ATOM 688 CE LYS A 44 -2.239 4.910 17.973 1.00 0.00 C ATOM 689 NZ LYS A 44 -1.525 6.156 18.329 1.00 0.00 N ATOM 0 H LYS A 44 -5.758 4.975 12.999 1.00 0.00 H new ATOM 0 HA LYS A 44 -3.106 4.379 14.123 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -5.346 5.088 15.340 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -5.671 3.368 15.249 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -4.497 3.507 17.274 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.210 3.093 16.159 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -2.622 5.517 15.939 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.906 5.928 17.059 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -2.802 4.548 18.833 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -1.520 4.133 17.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -0.886 5.973 19.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -0.972 6.485 17.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -2.215 6.887 18.597 1.00 0.00 H new ATOM 703 N SER A 45 -2.977 1.919 13.791 1.00 0.00 N ATOM 704 CA SER A 45 -2.746 0.558 13.339 1.00 0.00 C ATOM 705 C SER A 45 -3.436 -0.431 14.280 1.00 0.00 C ATOM 706 O SER A 45 -3.711 -0.106 15.435 1.00 0.00 O ATOM 707 CB SER A 45 -1.249 0.253 13.253 1.00 0.00 C ATOM 708 OG SER A 45 -0.661 0.788 12.071 1.00 0.00 O ATOM 0 H SER A 45 -2.293 2.267 14.464 1.00 0.00 H new ATOM 0 HA SER A 45 -3.169 0.453 12.340 1.00 0.00 H new ATOM 0 HB2 SER A 45 -0.745 0.665 14.127 1.00 0.00 H new ATOM 0 HB3 SER A 45 -1.097 -0.826 13.277 1.00 0.00 H new ATOM 0 HG SER A 45 0.295 0.573 12.055 1.00 0.00 H new ATOM 714 N SER A 46 -3.696 -1.618 13.753 1.00 0.00 N ATOM 715 CA SER A 46 -4.349 -2.656 14.532 1.00 0.00 C ATOM 716 C SER A 46 -3.437 -3.880 14.641 1.00 0.00 C ATOM 717 O SER A 46 -2.321 -3.875 14.125 1.00 0.00 O ATOM 718 CB SER A 46 -5.692 -3.048 13.912 1.00 0.00 C ATOM 719 OG SER A 46 -5.527 -3.785 12.704 1.00 0.00 O ATOM 0 H SER A 46 -3.466 -1.884 12.796 1.00 0.00 H new ATOM 0 HA SER A 46 -4.542 -2.264 15.531 1.00 0.00 H new ATOM 0 HB2 SER A 46 -6.261 -3.644 14.626 1.00 0.00 H new ATOM 0 HB3 SER A 46 -6.275 -2.149 13.712 1.00 0.00 H new ATOM 0 HG SER A 46 -4.744 -3.449 12.220 1.00 0.00 H new ATOM 725 N LEU A 47 -3.947 -4.899 15.318 1.00 0.00 N ATOM 726 CA LEU A 47 -3.193 -6.128 15.501 1.00 0.00 C ATOM 727 C LEU A 47 -3.395 -7.032 14.284 1.00 0.00 C ATOM 728 O LEU A 47 -2.601 -7.940 14.042 1.00 0.00 O ATOM 729 CB LEU A 47 -3.564 -6.791 16.829 1.00 0.00 C ATOM 730 CG LEU A 47 -3.407 -5.923 18.079 1.00 0.00 C ATOM 731 CD1 LEU A 47 -3.943 -6.644 19.318 1.00 0.00 C ATOM 732 CD2 LEU A 47 -1.955 -5.476 18.259 1.00 0.00 C ATOM 0 H LEU A 47 -4.873 -4.899 15.746 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.126 -5.914 15.565 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -4.600 -7.123 16.769 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -2.950 -7.683 16.951 1.00 0.00 H new ATOM 0 HG LEU A 47 -4.006 -5.022 17.946 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -3.819 -6.005 20.193 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -5.001 -6.869 19.179 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -3.391 -7.572 19.466 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -1.872 -4.861 19.155 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.314 -6.352 18.360 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -1.642 -4.896 17.390 1.00 0.00 H new ATOM 744 N LEU A 48 -4.463 -6.753 13.551 1.00 0.00 N ATOM 745 CA LEU A 48 -4.780 -7.531 12.365 1.00 0.00 C ATOM 746 C LEU A 48 -4.116 -6.887 11.146 1.00 0.00 C ATOM 747 O LEU A 48 -3.232 -7.480 10.530 1.00 0.00 O ATOM 748 CB LEU A 48 -6.294 -7.698 12.223 1.00 0.00 C ATOM 749 CG LEU A 48 -6.765 -8.982 11.536 1.00 0.00 C ATOM 750 CD1 LEU A 48 -8.292 -9.081 11.548 1.00 0.00 C ATOM 751 CD2 LEU A 48 -6.195 -9.087 10.120 1.00 0.00 C ATOM 0 H LEU A 48 -5.119 -6.000 13.755 1.00 0.00 H new ATOM 0 HA LEU A 48 -4.378 -8.540 12.452 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -6.739 -7.657 13.217 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -6.683 -6.847 11.664 1.00 0.00 H new ATOM 0 HG LEU A 48 -6.382 -9.832 12.101 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -8.601 -10.002 11.054 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -8.648 -9.085 12.578 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -8.716 -8.227 11.021 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -6.545 -10.008 9.654 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -6.527 -8.233 9.530 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -5.106 -9.095 10.166 1.00 0.00 H new ATOM 763 N VAL A 49 -4.568 -5.681 10.833 1.00 0.00 N ATOM 764 CA VAL A 49 -4.029 -4.951 9.699 1.00 0.00 C ATOM 765 C VAL A 49 -3.069 -3.871 10.203 1.00 0.00 C ATOM 766 O VAL A 49 -3.276 -3.301 11.273 1.00 0.00 O ATOM 767 CB VAL A 49 -5.170 -4.387 8.850 1.00 0.00 C ATOM 768 CG1 VAL A 49 -6.139 -5.493 8.429 1.00 0.00 C ATOM 769 CG2 VAL A 49 -5.904 -3.268 9.591 1.00 0.00 C ATOM 0 H VAL A 49 -5.302 -5.192 11.346 1.00 0.00 H new ATOM 0 HA VAL A 49 -3.458 -5.617 9.052 1.00 0.00 H new ATOM 0 HB VAL A 49 -4.735 -3.961 7.946 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -6.940 -5.065 7.827 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -5.605 -6.241 7.843 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -6.563 -5.962 9.317 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -6.710 -2.885 8.965 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -6.320 -3.658 10.520 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -5.206 -2.462 9.817 1.00 0.00 H new ATOM 779 N LYS A 50 -2.038 -3.624 9.408 1.00 0.00 N ATOM 780 CA LYS A 50 -1.045 -2.623 9.760 1.00 0.00 C ATOM 781 C LYS A 50 -1.017 -1.537 8.682 1.00 0.00 C ATOM 782 O LYS A 50 -0.685 -1.810 7.530 1.00 0.00 O ATOM 783 CB LYS A 50 0.315 -3.280 10.006 1.00 0.00 C ATOM 784 CG LYS A 50 0.391 -3.872 11.415 1.00 0.00 C ATOM 785 CD LYS A 50 1.650 -4.725 11.584 1.00 0.00 C ATOM 786 CE LYS A 50 2.901 -3.847 11.652 1.00 0.00 C ATOM 787 NZ LYS A 50 4.088 -4.662 11.993 1.00 0.00 N ATOM 0 H LYS A 50 -1.869 -4.100 8.522 1.00 0.00 H new ATOM 0 HA LYS A 50 -1.312 -2.136 10.698 1.00 0.00 H new ATOM 0 HB2 LYS A 50 0.482 -4.065 9.268 1.00 0.00 H new ATOM 0 HB3 LYS A 50 1.108 -2.544 9.874 1.00 0.00 H new ATOM 0 HG2 LYS A 50 0.390 -3.068 12.151 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -0.493 -4.480 11.606 1.00 0.00 H new ATOM 0 HD2 LYS A 50 1.570 -5.322 12.493 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.736 -5.423 10.751 1.00 0.00 H new ATOM 0 HE2 LYS A 50 3.056 -3.350 10.694 1.00 0.00 H new ATOM 0 HE3 LYS A 50 2.763 -3.064 12.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 4.928 -4.051 12.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 3.943 -5.116 12.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 4.228 -5.393 11.266 1.00 0.00 H new ATOM 801 N TYR A 51 -1.370 -0.329 9.096 1.00 0.00 N ATOM 802 CA TYR A 51 -1.390 0.799 8.180 1.00 0.00 C ATOM 803 C TYR A 51 -0.142 1.667 8.352 1.00 0.00 C ATOM 804 O TYR A 51 -0.006 2.376 9.347 1.00 0.00 O ATOM 805 CB TYR A 51 -2.624 1.623 8.552 1.00 0.00 C ATOM 806 CG TYR A 51 -3.894 1.217 7.801 1.00 0.00 C ATOM 807 CD1 TYR A 51 -4.095 1.644 6.505 1.00 0.00 C ATOM 808 CD2 TYR A 51 -4.838 0.423 8.421 1.00 0.00 C ATOM 809 CE1 TYR A 51 -5.290 1.261 5.798 1.00 0.00 C ATOM 810 CE2 TYR A 51 -6.032 0.040 7.714 1.00 0.00 C ATOM 811 CZ TYR A 51 -6.199 0.478 6.437 1.00 0.00 C ATOM 812 OH TYR A 51 -7.328 0.117 5.770 1.00 0.00 O ATOM 0 H TYR A 51 -1.644 -0.107 10.053 1.00 0.00 H new ATOM 0 HA TYR A 51 -1.414 0.453 7.147 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -2.802 1.528 9.623 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -2.418 2.675 8.355 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -3.356 2.265 6.020 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -4.681 0.089 9.436 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -5.460 1.589 4.783 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -6.778 -0.581 8.187 1.00 0.00 H new ATOM 0 HH TYR A 51 -7.885 -0.443 6.350 1.00 0.00 H new ATOM 822 N VAL A 52 0.740 1.581 7.366 1.00 0.00 N ATOM 823 CA VAL A 52 1.972 2.350 7.395 1.00 0.00 C ATOM 824 C VAL A 52 1.866 3.515 6.409 1.00 0.00 C ATOM 825 O VAL A 52 1.415 3.337 5.279 1.00 0.00 O ATOM 826 CB VAL A 52 3.166 1.435 7.113 1.00 0.00 C ATOM 827 CG1 VAL A 52 4.475 2.228 7.108 1.00 0.00 C ATOM 828 CG2 VAL A 52 3.225 0.285 8.121 1.00 0.00 C ATOM 0 H VAL A 52 0.625 0.990 6.542 1.00 0.00 H new ATOM 0 HA VAL A 52 2.132 2.777 8.385 1.00 0.00 H new ATOM 0 HB VAL A 52 3.032 1.004 6.121 1.00 0.00 H new ATOM 0 HG11 VAL A 52 5.308 1.554 6.905 1.00 0.00 H new ATOM 0 HG12 VAL A 52 4.433 2.995 6.335 1.00 0.00 H new ATOM 0 HG13 VAL A 52 4.618 2.700 8.080 1.00 0.00 H new ATOM 0 HG21 VAL A 52 4.082 -0.350 7.898 1.00 0.00 H new ATOM 0 HG22 VAL A 52 3.325 0.689 9.128 1.00 0.00 H new ATOM 0 HG23 VAL A 52 2.310 -0.304 8.055 1.00 0.00 H new ATOM 838 N CYS A 53 2.288 4.682 6.874 1.00 0.00 N ATOM 839 CA CYS A 53 2.246 5.876 6.047 1.00 0.00 C ATOM 840 C CYS A 53 3.684 6.320 5.771 1.00 0.00 C ATOM 841 O CYS A 53 4.572 6.107 6.594 1.00 0.00 O ATOM 842 CB CYS A 53 1.421 6.987 6.699 1.00 0.00 C ATOM 843 SG CYS A 53 -0.201 6.452 7.357 1.00 0.00 S ATOM 0 H CYS A 53 2.661 4.826 7.813 1.00 0.00 H new ATOM 0 HA CYS A 53 1.749 5.651 5.104 1.00 0.00 H new ATOM 0 HB2 CYS A 53 2.002 7.422 7.512 1.00 0.00 H new ATOM 0 HB3 CYS A 53 1.257 7.777 5.966 1.00 0.00 H new ATOM 848 N CYS A 54 3.868 6.929 4.609 1.00 0.00 N ATOM 849 CA CYS A 54 5.183 7.405 4.214 1.00 0.00 C ATOM 850 C CYS A 54 5.008 8.712 3.438 1.00 0.00 C ATOM 851 O CYS A 54 4.024 8.885 2.720 1.00 0.00 O ATOM 852 CB CYS A 54 5.944 6.356 3.400 1.00 0.00 C ATOM 853 SG CYS A 54 4.896 5.315 2.320 1.00 0.00 S ATOM 0 H CYS A 54 3.129 7.104 3.928 1.00 0.00 H new ATOM 0 HA CYS A 54 5.787 7.589 5.102 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.686 6.863 2.783 1.00 0.00 H new ATOM 0 HB3 CYS A 54 6.489 5.709 4.087 1.00 0.00 H new ATOM 858 N ASN A 55 5.977 9.599 3.609 1.00 0.00 N ATOM 859 CA ASN A 55 5.942 10.886 2.934 1.00 0.00 C ATOM 860 C ASN A 55 6.946 10.878 1.780 1.00 0.00 C ATOM 861 O ASN A 55 7.758 11.794 1.652 1.00 0.00 O ATOM 862 CB ASN A 55 6.327 12.019 3.887 1.00 0.00 C ATOM 863 CG ASN A 55 7.669 11.735 4.564 1.00 0.00 C ATOM 864 OD1 ASN A 55 8.727 12.104 4.081 1.00 0.00 O ATOM 865 ND2 ASN A 55 7.568 11.060 5.705 1.00 0.00 N ATOM 0 H ASN A 55 6.791 9.452 4.205 1.00 0.00 H new ATOM 0 HA ASN A 55 4.927 11.049 2.572 1.00 0.00 H new ATOM 0 HB2 ASN A 55 6.385 12.958 3.336 1.00 0.00 H new ATOM 0 HB3 ASN A 55 5.552 12.141 4.644 1.00 0.00 H new ATOM 0 HD21 ASN A 55 8.408 10.821 6.232 1.00 0.00 H new ATOM 0 HD22 ASN A 55 6.651 10.781 6.053 1.00 0.00 H new ATOM 872 N THR A 56 6.858 9.835 0.968 1.00 0.00 N ATOM 873 CA THR A 56 7.749 9.696 -0.172 1.00 0.00 C ATOM 874 C THR A 56 6.963 9.278 -1.416 1.00 0.00 C ATOM 875 O THR A 56 5.975 8.552 -1.315 1.00 0.00 O ATOM 876 CB THR A 56 8.854 8.709 0.209 1.00 0.00 C ATOM 877 OG1 THR A 56 8.230 7.833 1.143 1.00 0.00 O ATOM 878 CG2 THR A 56 9.978 9.369 1.011 1.00 0.00 C ATOM 0 H THR A 56 6.183 9.078 1.077 1.00 0.00 H new ATOM 0 HA THR A 56 8.217 10.647 -0.426 1.00 0.00 H new ATOM 0 HB THR A 56 9.268 8.261 -0.695 1.00 0.00 H new ATOM 0 HG1 THR A 56 8.876 7.159 1.441 1.00 0.00 H new ATOM 0 HG21 THR A 56 10.736 8.625 1.256 1.00 0.00 H new ATOM 0 HG22 THR A 56 10.429 10.165 0.418 1.00 0.00 H new ATOM 0 HG23 THR A 56 9.571 9.788 1.931 1.00 0.00 H new ATOM 886 N ASP A 57 7.430 9.754 -2.561 1.00 0.00 N ATOM 887 CA ASP A 57 6.783 9.438 -3.823 1.00 0.00 C ATOM 888 C ASP A 57 6.881 7.933 -4.078 1.00 0.00 C ATOM 889 O ASP A 57 7.908 7.317 -3.799 1.00 0.00 O ATOM 890 CB ASP A 57 7.464 10.161 -4.987 1.00 0.00 C ATOM 891 CG ASP A 57 7.340 11.685 -4.963 1.00 0.00 C ATOM 892 OD1 ASP A 57 6.269 12.174 -5.383 1.00 0.00 O ATOM 893 OD2 ASP A 57 8.319 12.328 -4.526 1.00 0.00 O ATOM 0 H ASP A 57 8.249 10.356 -2.641 1.00 0.00 H new ATOM 0 HA ASP A 57 5.743 9.758 -3.759 1.00 0.00 H new ATOM 0 HB2 ASP A 57 8.522 9.898 -4.990 1.00 0.00 H new ATOM 0 HB3 ASP A 57 7.041 9.792 -5.921 1.00 0.00 H new ATOM 898 N LYS A 58 5.797 7.383 -4.607 1.00 0.00 N ATOM 899 CA LYS A 58 5.747 5.962 -4.903 1.00 0.00 C ATOM 900 C LYS A 58 6.410 5.184 -3.764 1.00 0.00 C ATOM 901 O LYS A 58 7.358 4.433 -3.990 1.00 0.00 O ATOM 902 CB LYS A 58 6.358 5.680 -6.277 1.00 0.00 C ATOM 903 CG LYS A 58 5.539 6.340 -7.388 1.00 0.00 C ATOM 904 CD LYS A 58 6.141 6.046 -8.763 1.00 0.00 C ATOM 905 CE LYS A 58 7.323 6.974 -9.053 1.00 0.00 C ATOM 906 NZ LYS A 58 7.850 6.731 -10.414 1.00 0.00 N ATOM 0 H LYS A 58 4.947 7.897 -4.838 1.00 0.00 H new ATOM 0 HA LYS A 58 4.713 5.621 -4.963 1.00 0.00 H new ATOM 0 HB2 LYS A 58 7.382 6.051 -6.306 1.00 0.00 H new ATOM 0 HB3 LYS A 58 6.404 4.604 -6.445 1.00 0.00 H new ATOM 0 HG2 LYS A 58 4.512 5.977 -7.352 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.502 7.417 -7.226 1.00 0.00 H new ATOM 0 HD2 LYS A 58 6.470 5.008 -8.806 1.00 0.00 H new ATOM 0 HD3 LYS A 58 5.379 6.171 -9.532 1.00 0.00 H new ATOM 0 HE2 LYS A 58 7.009 8.013 -8.958 1.00 0.00 H new ATOM 0 HE3 LYS A 58 8.110 6.811 -8.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 8.651 7.369 -10.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 8.168 5.744 -10.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 7.101 6.909 -11.113 1.00 0.00 H new ATOM 920 N CYS A 59 5.886 5.392 -2.565 1.00 0.00 N ATOM 921 CA CYS A 59 6.415 4.720 -1.391 1.00 0.00 C ATOM 922 C CYS A 59 5.507 3.531 -1.068 1.00 0.00 C ATOM 923 O CYS A 59 5.990 2.441 -0.765 1.00 0.00 O ATOM 924 CB CYS A 59 6.547 5.676 -0.203 1.00 0.00 C ATOM 925 SG CYS A 59 4.958 6.228 0.517 1.00 0.00 S ATOM 0 H CYS A 59 5.101 6.016 -2.382 1.00 0.00 H new ATOM 0 HA CYS A 59 7.423 4.361 -1.598 1.00 0.00 H new ATOM 0 HB2 CYS A 59 7.132 5.187 0.576 1.00 0.00 H new ATOM 0 HB3 CYS A 59 7.110 6.553 -0.521 1.00 0.00 H new ATOM 930 N ASN A 60 4.208 3.781 -1.144 1.00 0.00 N ATOM 931 CA ASN A 60 3.229 2.745 -0.863 1.00 0.00 C ATOM 932 C ASN A 60 3.083 1.842 -2.090 1.00 0.00 C ATOM 933 O ASN A 60 4.075 1.342 -2.618 1.00 0.00 O ATOM 934 CB ASN A 60 1.858 3.352 -0.558 1.00 0.00 C ATOM 935 CG ASN A 60 1.297 4.083 -1.779 1.00 0.00 C ATOM 936 OD1 ASN A 60 1.968 4.281 -2.779 1.00 0.00 O ATOM 937 ND2 ASN A 60 0.033 4.473 -1.643 1.00 0.00 N ATOM 0 H ASN A 60 3.811 4.686 -1.396 1.00 0.00 H new ATOM 0 HA ASN A 60 3.574 2.180 0.003 1.00 0.00 H new ATOM 0 HB2 ASN A 60 1.168 2.565 -0.252 1.00 0.00 H new ATOM 0 HB3 ASN A 60 1.942 4.046 0.279 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -0.432 4.970 -2.403 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -0.472 4.275 -0.779 1.00 0.00 H new