USER MOD reduce.3.24.130724 H: found=0, std=0, add=449, rem=0, adj=26 USER MOD reduce.3.24.130724 removed 442 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 31 HIS : no HD1:sc= -3.44! C(o=-5.5!,f=-5.7!) USER MOD Set 1.2: A 38 SER OG : rot 175:sc= -2.05! USER MOD Set 2.1: A 32 CYS SG : rot 139:sc= -1.49! USER MOD Set 2.2: A 33 THR OG1 : rot 180:sc= 0 USER MOD Set 2.3: A 35 CYS SG : rot 55:sc= 0.476 USER MOD Set 2.4: A 48 HIS : no HE2:sc= 0.0307 X(o=-2.3,f=-2.5) USER MOD Set 2.5: A 49 MET CE :methyl -121:sc= -0.605 (180deg=-1.9!) USER MOD Set 2.6: A 54 HIS : no HE2:sc= -0.672 K(o=-2.3,f=-4.9) USER MOD Set 3.1: A 4 CYS SG : rot 143:sc= 0.865 USER MOD Set 3.2: A 7 CYS SG : rot 125:sc= 0.275 USER MOD Set 3.3: A 20 HIS : no HE2:sc= -2.95! X(o=-2.9!,f=-2.7) USER MOD Set 3.4: A 24 HIS : no HE2:sc= -1.06 K(o=-2.9,f=-6.3) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -162:sc= -0.0431 (180deg=-0.348) USER MOD Single : A 15 SER OG : rot 180:sc= -0.117 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.00214 USER MOD Single : A 25 THR OG1 : rot -124:sc= 0.0595 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 ASN :FLIP amide:sc= -0.524 F(o=-1.4,f=-0.52) USER MOD Single : A 40 LYS NZ :NH3+ 153:sc= -0.0591 (180deg=-1.02) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ -149:sc= -0.198 (180deg=-0.919) USER MOD Single : A 44 ASN : amide:sc= -0.116 K(o=-0.12,f=-2.8!) USER MOD Single : A 46 THR OG1 : rot 80:sc= 0.655 USER MOD Single : A 47 LYS NZ :NH3+ -164:sc=-0.00884 (180deg=-0.215) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot -73:sc= 1.11 USER MOD ----------------------------------------------------------------- ATOM 25 N TYR A 2 -11.062 -2.327 -9.617 1.00 0.00 N ATOM 26 CA TYR A 2 -12.106 -1.626 -8.825 1.00 0.00 C ATOM 27 C TYR A 2 -13.475 -2.259 -9.043 1.00 0.00 C ATOM 28 O TYR A 2 -14.350 -1.661 -9.643 1.00 0.00 O ATOM 29 CB TYR A 2 -12.173 -0.171 -9.286 1.00 0.00 C ATOM 30 CG TYR A 2 -10.824 0.504 -9.050 1.00 0.00 C ATOM 31 CD1 TYR A 2 -10.500 0.994 -7.805 1.00 0.00 C ATOM 32 CD2 TYR A 2 -9.920 0.645 -10.083 1.00 0.00 C ATOM 33 CE1 TYR A 2 -9.289 1.621 -7.593 1.00 0.00 C ATOM 34 CE2 TYR A 2 -8.709 1.271 -9.871 1.00 0.00 C ATOM 35 CZ TYR A 2 -8.384 1.763 -8.623 1.00 0.00 C ATOM 36 OH TYR A 2 -7.173 2.389 -8.410 1.00 0.00 O ATOM 0 HA TYR A 2 -11.847 -1.697 -7.769 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -12.434 -0.126 -10.343 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -12.956 0.358 -8.742 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -11.199 0.887 -6.988 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -10.162 0.263 -11.064 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.048 2.004 -6.612 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -8.010 1.377 -10.688 1.00 0.00 H new ATOM 0 HH TYR A 2 -6.659 2.400 -9.244 1.00 0.00 H new ATOM 46 N ILE A 3 -13.632 -3.457 -8.554 1.00 0.00 N ATOM 47 CA ILE A 3 -14.932 -4.154 -8.717 1.00 0.00 C ATOM 48 C ILE A 3 -15.291 -4.899 -7.443 1.00 0.00 C ATOM 49 O ILE A 3 -14.538 -5.732 -6.980 1.00 0.00 O ATOM 50 CB ILE A 3 -14.799 -5.162 -9.859 1.00 0.00 C ATOM 51 CG1 ILE A 3 -14.099 -4.509 -11.044 1.00 0.00 C ATOM 52 CG2 ILE A 3 -16.208 -5.592 -10.298 1.00 0.00 C ATOM 53 CD1 ILE A 3 -14.073 -5.490 -12.218 1.00 0.00 C ATOM 0 H ILE A 3 -12.916 -3.981 -8.050 1.00 0.00 H new ATOM 0 HA ILE A 3 -15.712 -3.424 -8.934 1.00 0.00 H new ATOM 0 HB ILE A 3 -14.220 -6.022 -9.522 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -14.619 -3.595 -11.330 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -13.083 -4.225 -10.770 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -16.131 -6.312 -11.113 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -16.727 -6.051 -9.456 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -16.766 -4.719 -10.636 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -13.573 -5.027 -13.068 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -13.534 -6.391 -11.927 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -15.094 -5.752 -12.496 1.00 0.00 H new ATOM 65 N CYS A 4 -16.433 -4.593 -6.888 1.00 0.00 N ATOM 66 CA CYS A 4 -16.823 -5.290 -5.645 1.00 0.00 C ATOM 67 C CYS A 4 -17.056 -6.767 -5.898 1.00 0.00 C ATOM 68 O CYS A 4 -17.927 -7.145 -6.655 1.00 0.00 O ATOM 69 CB CYS A 4 -18.114 -4.687 -5.098 1.00 0.00 C ATOM 70 SG CYS A 4 -18.883 -5.558 -3.718 1.00 0.00 S ATOM 0 H CYS A 4 -17.097 -3.903 -7.239 1.00 0.00 H new ATOM 0 HA CYS A 4 -16.011 -5.172 -4.928 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -17.907 -3.664 -4.784 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -18.837 -4.631 -5.912 1.00 0.00 H new ATOM 0 HG CYS A 4 -19.395 -4.695 -2.891 1.00 0.00 H new ATOM 75 N GLU A 5 -16.276 -7.572 -5.249 1.00 0.00 N ATOM 76 CA GLU A 5 -16.421 -9.033 -5.426 1.00 0.00 C ATOM 77 C GLU A 5 -17.757 -9.530 -4.874 1.00 0.00 C ATOM 78 O GLU A 5 -18.171 -10.636 -5.160 1.00 0.00 O ATOM 79 CB GLU A 5 -15.286 -9.724 -4.661 1.00 0.00 C ATOM 80 CG GLU A 5 -13.943 -9.243 -5.212 1.00 0.00 C ATOM 81 CD GLU A 5 -13.053 -10.453 -5.502 1.00 0.00 C ATOM 82 OE1 GLU A 5 -13.479 -11.256 -6.316 1.00 0.00 O ATOM 83 OE2 GLU A 5 -11.997 -10.507 -4.894 1.00 0.00 O ATOM 0 H GLU A 5 -15.543 -7.281 -4.602 1.00 0.00 H new ATOM 0 HA GLU A 5 -16.382 -9.264 -6.491 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -15.358 -9.498 -3.597 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -15.368 -10.806 -4.763 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -14.097 -8.664 -6.122 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -13.457 -8.584 -4.493 1.00 0.00 H new ATOM 90 N GLU A 6 -18.409 -8.708 -4.095 1.00 0.00 N ATOM 91 CA GLU A 6 -19.707 -9.128 -3.526 1.00 0.00 C ATOM 92 C GLU A 6 -20.864 -8.737 -4.440 1.00 0.00 C ATOM 93 O GLU A 6 -21.493 -9.584 -5.042 1.00 0.00 O ATOM 94 CB GLU A 6 -19.889 -8.439 -2.164 1.00 0.00 C ATOM 95 CG GLU A 6 -20.949 -9.196 -1.361 1.00 0.00 C ATOM 96 CD GLU A 6 -21.127 -8.523 0.002 1.00 0.00 C ATOM 97 OE1 GLU A 6 -20.458 -7.523 0.203 1.00 0.00 O ATOM 98 OE2 GLU A 6 -21.923 -9.047 0.764 1.00 0.00 O ATOM 0 H GLU A 6 -18.096 -7.773 -3.834 1.00 0.00 H new ATOM 0 HA GLU A 6 -19.708 -10.213 -3.418 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -18.944 -8.424 -1.620 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -20.193 -7.402 -2.304 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -21.895 -9.203 -1.902 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -20.649 -10.236 -1.230 1.00 0.00 H new ATOM 105 N CYS A 7 -21.124 -7.460 -4.531 1.00 0.00 N ATOM 106 CA CYS A 7 -22.240 -7.010 -5.404 1.00 0.00 C ATOM 107 C CYS A 7 -21.866 -7.146 -6.872 1.00 0.00 C ATOM 108 O CYS A 7 -22.635 -7.645 -7.670 1.00 0.00 O ATOM 109 CB CYS A 7 -22.528 -5.529 -5.133 1.00 0.00 C ATOM 110 SG CYS A 7 -22.603 -4.989 -3.429 1.00 0.00 S ATOM 0 H CYS A 7 -20.618 -6.720 -4.045 1.00 0.00 H new ATOM 0 HA CYS A 7 -23.111 -7.628 -5.187 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -21.760 -4.941 -5.637 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -23.479 -5.282 -5.604 1.00 0.00 H new ATOM 0 HG CYS A 7 -21.763 -4.014 -3.245 1.00 0.00 H new ATOM 115 N GLY A 8 -20.680 -6.693 -7.196 1.00 0.00 N ATOM 116 CA GLY A 8 -20.214 -6.774 -8.608 1.00 0.00 C ATOM 117 C GLY A 8 -20.245 -5.380 -9.241 1.00 0.00 C ATOM 118 O GLY A 8 -20.228 -5.243 -10.447 1.00 0.00 O ATOM 0 H GLY A 8 -20.019 -6.272 -6.543 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -19.203 -7.179 -8.645 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -20.851 -7.455 -9.173 1.00 0.00 H new ATOM 122 N ILE A 9 -20.292 -4.372 -8.405 1.00 0.00 N ATOM 123 CA ILE A 9 -20.326 -2.989 -8.933 1.00 0.00 C ATOM 124 C ILE A 9 -19.071 -2.689 -9.748 1.00 0.00 C ATOM 125 O ILE A 9 -17.976 -3.056 -9.363 1.00 0.00 O ATOM 126 CB ILE A 9 -20.414 -2.013 -7.749 1.00 0.00 C ATOM 127 CG1 ILE A 9 -20.956 -0.673 -8.227 1.00 0.00 C ATOM 128 CG2 ILE A 9 -19.007 -1.787 -7.167 1.00 0.00 C ATOM 129 CD1 ILE A 9 -22.483 -0.689 -8.137 1.00 0.00 C ATOM 0 H ILE A 9 -20.308 -4.454 -7.388 1.00 0.00 H new ATOM 0 HA ILE A 9 -21.192 -2.876 -9.585 1.00 0.00 H new ATOM 0 HB ILE A 9 -21.075 -2.434 -6.991 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -20.552 0.135 -7.617 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -20.642 -0.485 -9.254 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -19.068 -1.095 -6.327 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -18.598 -2.738 -6.825 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -18.358 -1.368 -7.936 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -22.878 0.268 -8.478 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -22.876 -1.488 -8.765 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -22.785 -0.858 -7.103 1.00 0.00 H new ATOM 141 N ARG A 10 -19.263 -2.034 -10.867 1.00 0.00 N ATOM 142 CA ARG A 10 -18.107 -1.693 -11.737 1.00 0.00 C ATOM 143 C ARG A 10 -17.810 -0.197 -11.702 1.00 0.00 C ATOM 144 O ARG A 10 -18.581 0.598 -12.202 1.00 0.00 O ATOM 145 CB ARG A 10 -18.473 -2.081 -13.174 1.00 0.00 C ATOM 146 CG ARG A 10 -17.234 -1.957 -14.063 1.00 0.00 C ATOM 147 CD ARG A 10 -16.863 -3.338 -14.605 1.00 0.00 C ATOM 148 NE ARG A 10 -15.711 -3.197 -15.538 1.00 0.00 N ATOM 149 CZ ARG A 10 -15.860 -2.511 -16.639 1.00 0.00 C ATOM 150 NH1 ARG A 10 -16.568 -3.021 -17.609 1.00 0.00 N ATOM 151 NH2 ARG A 10 -15.296 -1.337 -16.732 1.00 0.00 N ATOM 0 H ARG A 10 -20.172 -1.723 -11.211 1.00 0.00 H new ATOM 0 HA ARG A 10 -17.225 -2.227 -11.384 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -18.854 -3.102 -13.201 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -19.268 -1.435 -13.546 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -17.430 -1.271 -14.887 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -16.403 -1.542 -13.493 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -16.604 -4.008 -13.785 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -17.714 -3.781 -15.122 1.00 0.00 H new ATOM 0 HE ARG A 10 -14.815 -3.632 -15.319 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -16.994 -3.941 -17.500 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -16.695 -2.499 -18.476 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -14.750 -0.970 -15.952 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -15.401 -0.787 -17.584 1.00 0.00 H new ATOM 178 N LYS A 12 -14.586 2.135 -12.588 1.00 0.00 N ATOM 179 CA LYS A 12 -13.181 2.337 -13.015 1.00 0.00 C ATOM 180 C LYS A 12 -12.445 3.361 -12.146 1.00 0.00 C ATOM 181 O LYS A 12 -11.234 3.451 -12.209 1.00 0.00 O ATOM 182 CB LYS A 12 -13.195 2.847 -14.464 1.00 0.00 C ATOM 183 CG LYS A 12 -13.681 1.724 -15.387 1.00 0.00 C ATOM 184 CD LYS A 12 -13.724 2.235 -16.832 1.00 0.00 C ATOM 185 CE LYS A 12 -12.366 1.990 -17.493 1.00 0.00 C ATOM 186 NZ LYS A 12 -12.145 2.959 -18.603 1.00 0.00 N ATOM 0 HA LYS A 12 -12.657 1.386 -12.918 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -13.849 3.715 -14.551 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -12.196 3.170 -14.759 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.015 0.864 -15.313 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -14.671 1.388 -15.079 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -14.510 1.724 -17.388 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -13.963 3.298 -16.847 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -11.572 2.088 -16.753 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -12.320 0.971 -17.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -11.219 2.780 -19.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -12.893 2.846 -19.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -12.168 3.928 -18.227 1.00 0.00 H new ATOM 200 N LYS A 13 -13.179 4.109 -11.349 1.00 0.00 N ATOM 201 CA LYS A 13 -12.512 5.129 -10.478 1.00 0.00 C ATOM 202 C LYS A 13 -12.533 4.705 -8.984 1.00 0.00 C ATOM 203 O LYS A 13 -13.455 4.041 -8.551 1.00 0.00 O ATOM 204 CB LYS A 13 -13.289 6.447 -10.614 1.00 0.00 C ATOM 205 CG LYS A 13 -12.985 7.072 -11.977 1.00 0.00 C ATOM 206 CD LYS A 13 -11.898 8.137 -11.810 1.00 0.00 C ATOM 207 CE LYS A 13 -11.536 8.707 -13.184 1.00 0.00 C ATOM 208 NZ LYS A 13 -10.839 7.679 -14.007 1.00 0.00 N ATOM 0 H LYS A 13 -14.194 4.057 -11.266 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.473 5.232 -10.792 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -14.359 6.264 -10.515 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -13.008 7.133 -9.815 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -12.655 6.305 -12.677 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -13.887 7.518 -12.395 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -12.250 8.933 -11.154 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -11.016 7.703 -11.339 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -12.439 9.040 -13.696 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.896 9.581 -13.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.337 8.143 -14.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.156 7.165 -13.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -11.537 7.010 -14.391 1.00 0.00 H new ATOM 222 N PRO A 14 -11.506 5.098 -8.212 1.00 0.00 N ATOM 223 CA PRO A 14 -11.441 4.748 -6.785 1.00 0.00 C ATOM 224 C PRO A 14 -12.578 5.393 -5.996 1.00 0.00 C ATOM 225 O PRO A 14 -13.462 4.711 -5.528 1.00 0.00 O ATOM 226 CB PRO A 14 -10.102 5.333 -6.292 1.00 0.00 C ATOM 227 CG PRO A 14 -9.507 6.174 -7.455 1.00 0.00 C ATOM 228 CD PRO A 14 -10.348 5.878 -8.703 1.00 0.00 C ATOM 0 HA PRO A 14 -11.523 3.670 -6.646 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -10.256 5.953 -5.409 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.417 4.535 -6.005 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -9.535 7.237 -7.215 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.462 5.913 -7.624 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.671 6.799 -9.188 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.776 5.313 -9.439 1.00 0.00 H new ATOM 236 N SER A 15 -12.515 6.705 -5.866 1.00 0.00 N ATOM 237 CA SER A 15 -13.575 7.445 -5.110 1.00 0.00 C ATOM 238 C SER A 15 -14.923 6.745 -5.204 1.00 0.00 C ATOM 239 O SER A 15 -15.626 6.609 -4.221 1.00 0.00 O ATOM 240 CB SER A 15 -13.708 8.849 -5.718 1.00 0.00 C ATOM 241 OG SER A 15 -13.801 8.617 -7.115 1.00 0.00 O ATOM 0 H SER A 15 -11.774 7.290 -6.252 1.00 0.00 H new ATOM 0 HA SER A 15 -13.286 7.489 -4.060 1.00 0.00 H new ATOM 0 HB2 SER A 15 -14.591 9.364 -5.340 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.847 9.472 -5.474 1.00 0.00 H new ATOM 0 HG SER A 15 -13.891 9.473 -7.583 1.00 0.00 H new ATOM 247 N MET A 16 -15.260 6.308 -6.384 1.00 0.00 N ATOM 248 CA MET A 16 -16.555 5.617 -6.551 1.00 0.00 C ATOM 249 C MET A 16 -16.516 4.254 -5.862 1.00 0.00 C ATOM 250 O MET A 16 -17.384 3.933 -5.075 1.00 0.00 O ATOM 251 CB MET A 16 -16.811 5.424 -8.048 1.00 0.00 C ATOM 252 CG MET A 16 -17.347 6.732 -8.635 1.00 0.00 C ATOM 253 SD MET A 16 -17.321 6.908 -10.437 1.00 0.00 S ATOM 254 CE MET A 16 -18.807 5.932 -10.779 1.00 0.00 C ATOM 0 H MET A 16 -14.697 6.401 -7.229 1.00 0.00 H new ATOM 0 HA MET A 16 -17.350 6.213 -6.103 1.00 0.00 H new ATOM 0 HB2 MET A 16 -15.890 5.134 -8.553 1.00 0.00 H new ATOM 0 HB3 MET A 16 -17.528 4.619 -8.206 1.00 0.00 H new ATOM 0 HG2 MET A 16 -18.377 6.855 -8.299 1.00 0.00 H new ATOM 0 HG3 MET A 16 -16.772 7.554 -8.208 1.00 0.00 H new ATOM 0 HE1 MET A 16 -18.986 5.906 -11.854 1.00 0.00 H new ATOM 0 HE2 MET A 16 -18.668 4.916 -10.409 1.00 0.00 H new ATOM 0 HE3 MET A 16 -19.663 6.386 -10.280 1.00 0.00 H new ATOM 264 N LEU A 17 -15.507 3.470 -6.169 1.00 0.00 N ATOM 265 CA LEU A 17 -15.415 2.134 -5.528 1.00 0.00 C ATOM 266 C LEU A 17 -15.098 2.321 -4.049 1.00 0.00 C ATOM 267 O LEU A 17 -15.839 1.885 -3.194 1.00 0.00 O ATOM 268 CB LEU A 17 -14.268 1.344 -6.203 1.00 0.00 C ATOM 269 CG LEU A 17 -14.396 -0.192 -5.946 1.00 0.00 C ATOM 270 CD1 LEU A 17 -14.482 -0.476 -4.445 1.00 0.00 C ATOM 271 CD2 LEU A 17 -15.643 -0.773 -6.649 1.00 0.00 C ATOM 0 H LEU A 17 -14.760 3.699 -6.825 1.00 0.00 H new ATOM 0 HA LEU A 17 -16.354 1.592 -5.637 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -14.276 1.536 -7.276 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -13.310 1.698 -5.823 1.00 0.00 H new ATOM 0 HG LEU A 17 -13.507 -0.671 -6.357 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -14.571 -1.550 -4.282 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -13.582 -0.108 -3.953 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -15.355 0.027 -4.029 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -15.706 -1.843 -6.452 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -16.538 -0.281 -6.268 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -15.566 -0.605 -7.723 1.00 0.00 H new ATOM 283 N LYS A 18 -13.990 2.978 -3.786 1.00 0.00 N ATOM 284 CA LYS A 18 -13.581 3.223 -2.375 1.00 0.00 C ATOM 285 C LYS A 18 -14.800 3.489 -1.497 1.00 0.00 C ATOM 286 O LYS A 18 -14.913 2.970 -0.408 1.00 0.00 O ATOM 287 CB LYS A 18 -12.669 4.462 -2.351 1.00 0.00 C ATOM 288 CG LYS A 18 -12.701 5.092 -0.954 1.00 0.00 C ATOM 289 CD LYS A 18 -11.464 5.972 -0.771 1.00 0.00 C ATOM 290 CE LYS A 18 -11.571 6.711 0.563 1.00 0.00 C ATOM 291 NZ LYS A 18 -11.640 8.182 0.339 1.00 0.00 N ATOM 0 H LYS A 18 -13.356 3.352 -4.492 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.063 2.344 -1.991 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.649 4.181 -2.612 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -13.001 5.186 -3.096 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -13.606 5.686 -0.831 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.724 4.314 -0.191 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.561 5.361 -0.792 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.385 6.685 -1.591 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -12.458 6.377 1.101 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.711 6.472 1.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.712 8.670 1.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.781 8.499 -0.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -12.475 8.406 -0.240 1.00 0.00 H new ATOM 305 N LYS A 19 -15.689 4.301 -1.982 1.00 0.00 N ATOM 306 CA LYS A 19 -16.889 4.596 -1.187 1.00 0.00 C ATOM 307 C LYS A 19 -17.800 3.376 -1.162 1.00 0.00 C ATOM 308 O LYS A 19 -18.346 3.012 -0.132 1.00 0.00 O ATOM 309 CB LYS A 19 -17.637 5.764 -1.846 1.00 0.00 C ATOM 310 CG LYS A 19 -17.204 7.075 -1.189 1.00 0.00 C ATOM 311 CD LYS A 19 -17.958 8.236 -1.842 1.00 0.00 C ATOM 312 CE LYS A 19 -17.709 9.515 -1.039 1.00 0.00 C ATOM 313 NZ LYS A 19 -17.917 10.717 -1.894 1.00 0.00 N ATOM 0 H LYS A 19 -15.632 4.767 -2.888 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.602 4.854 -0.168 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -17.423 5.791 -2.915 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -18.713 5.628 -1.739 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -17.412 7.046 -0.119 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -16.129 7.215 -1.301 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -17.625 8.368 -2.871 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -19.025 8.017 -1.878 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -18.382 9.550 -0.182 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -16.692 9.513 -0.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -17.744 11.576 -1.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -17.258 10.689 -2.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -18.895 10.726 -2.248 1.00 0.00 H new ATOM 327 N HIS A 20 -17.924 2.744 -2.297 1.00 0.00 N ATOM 328 CA HIS A 20 -18.787 1.551 -2.371 1.00 0.00 C ATOM 329 C HIS A 20 -18.319 0.488 -1.392 1.00 0.00 C ATOM 330 O HIS A 20 -19.083 0.012 -0.577 1.00 0.00 O ATOM 331 CB HIS A 20 -18.703 0.963 -3.785 1.00 0.00 C ATOM 332 CG HIS A 20 -19.527 -0.305 -3.828 1.00 0.00 C ATOM 333 ND1 HIS A 20 -20.642 -0.450 -4.431 1.00 0.00 N ATOM 334 CD2 HIS A 20 -19.281 -1.512 -3.214 1.00 0.00 C ATOM 335 CE1 HIS A 20 -21.108 -1.624 -4.243 1.00 0.00 C ATOM 336 NE2 HIS A 20 -20.298 -2.325 -3.486 1.00 0.00 N ATOM 0 H HIS A 20 -17.464 3.007 -3.168 1.00 0.00 H new ATOM 0 HA HIS A 20 -19.807 1.846 -2.126 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -19.074 1.681 -4.516 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -17.666 0.750 -4.046 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -21.099 0.273 -4.987 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -18.415 -1.756 -2.617 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -22.039 -1.989 -4.650 1.00 0.00 H new ATOM 344 N ILE A 21 -17.065 0.133 -1.488 1.00 0.00 N ATOM 345 CA ILE A 21 -16.542 -0.902 -0.566 1.00 0.00 C ATOM 346 C ILE A 21 -16.766 -0.482 0.887 1.00 0.00 C ATOM 347 O ILE A 21 -16.954 -1.314 1.753 1.00 0.00 O ATOM 348 CB ILE A 21 -15.032 -1.112 -0.839 1.00 0.00 C ATOM 349 CG1 ILE A 21 -14.650 -2.564 -0.545 1.00 0.00 C ATOM 350 CG2 ILE A 21 -14.199 -0.218 0.100 1.00 0.00 C ATOM 351 CD1 ILE A 21 -15.289 -3.496 -1.587 1.00 0.00 C ATOM 0 H ILE A 21 -16.393 0.511 -2.156 1.00 0.00 H new ATOM 0 HA ILE A 21 -17.073 -1.838 -0.736 1.00 0.00 H new ATOM 0 HB ILE A 21 -14.835 -0.863 -1.882 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -13.566 -2.674 -0.562 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -14.982 -2.841 0.455 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -13.138 -0.371 -0.098 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -14.453 0.828 -0.073 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -14.416 -0.477 1.136 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -15.012 -4.528 -1.371 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -16.374 -3.396 -1.548 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -14.935 -3.226 -2.582 1.00 0.00 H new ATOM 363 N ARG A 22 -16.763 0.807 1.127 1.00 0.00 N ATOM 364 CA ARG A 22 -16.976 1.283 2.518 1.00 0.00 C ATOM 365 C ARG A 22 -18.436 1.153 2.914 1.00 0.00 C ATOM 366 O ARG A 22 -18.765 1.210 4.075 1.00 0.00 O ATOM 367 CB ARG A 22 -16.561 2.759 2.600 1.00 0.00 C ATOM 368 CG ARG A 22 -15.038 2.842 2.738 1.00 0.00 C ATOM 369 CD ARG A 22 -14.625 4.307 2.897 1.00 0.00 C ATOM 370 NE ARG A 22 -13.250 4.362 3.468 1.00 0.00 N ATOM 371 CZ ARG A 22 -12.338 3.541 3.021 1.00 0.00 C ATOM 372 NH1 ARG A 22 -12.200 2.379 3.598 1.00 0.00 N ATOM 373 NH2 ARG A 22 -11.596 3.911 2.013 1.00 0.00 N ATOM 0 H ARG A 22 -16.624 1.536 0.427 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.377 0.676 3.198 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -16.888 3.292 1.707 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -17.043 3.239 3.452 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -14.707 2.263 3.600 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.557 2.410 1.860 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -14.653 4.813 1.932 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.325 4.827 3.550 1.00 0.00 H new ATOM 0 HE ARG A 22 -13.023 5.034 4.201 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -12.799 2.125 4.384 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -11.493 1.724 3.263 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -11.733 4.828 1.588 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -10.879 3.283 1.650 1.00 0.00 H new ATOM 387 N THR A 23 -19.290 0.989 1.945 1.00 0.00 N ATOM 388 CA THR A 23 -20.732 0.855 2.275 1.00 0.00 C ATOM 389 C THR A 23 -21.016 -0.503 2.918 1.00 0.00 C ATOM 390 O THR A 23 -22.041 -0.691 3.541 1.00 0.00 O ATOM 391 CB THR A 23 -21.543 0.970 0.980 1.00 0.00 C ATOM 392 OG1 THR A 23 -20.910 1.990 0.232 1.00 0.00 O ATOM 393 CG2 THR A 23 -22.950 1.519 1.263 1.00 0.00 C ATOM 0 H THR A 23 -19.056 0.943 0.953 1.00 0.00 H new ATOM 0 HA THR A 23 -21.010 1.640 2.978 1.00 0.00 H new ATOM 0 HB THR A 23 -21.602 -0.004 0.494 1.00 0.00 H new ATOM 0 HG1 THR A 23 -21.383 2.114 -0.617 1.00 0.00 H new ATOM 0 HG21 THR A 23 -23.507 1.592 0.329 1.00 0.00 H new ATOM 0 HG22 THR A 23 -23.472 0.848 1.945 1.00 0.00 H new ATOM 0 HG23 THR A 23 -22.871 2.507 1.716 1.00 0.00 H new ATOM 401 N HIS A 24 -20.103 -1.432 2.756 1.00 0.00 N ATOM 402 CA HIS A 24 -20.320 -2.777 3.360 1.00 0.00 C ATOM 403 C HIS A 24 -19.873 -2.782 4.816 1.00 0.00 C ATOM 404 O HIS A 24 -19.783 -3.821 5.438 1.00 0.00 O ATOM 405 CB HIS A 24 -19.476 -3.812 2.598 1.00 0.00 C ATOM 406 CG HIS A 24 -20.126 -4.126 1.249 1.00 0.00 C ATOM 407 ND1 HIS A 24 -21.219 -4.776 1.081 1.00 0.00 N ATOM 408 CD2 HIS A 24 -19.691 -3.817 -0.028 1.00 0.00 C ATOM 409 CE1 HIS A 24 -21.490 -4.892 -0.168 1.00 0.00 C ATOM 410 NE2 HIS A 24 -20.574 -4.314 -0.891 1.00 0.00 N ATOM 0 H HIS A 24 -19.231 -1.316 2.239 1.00 0.00 H new ATOM 0 HA HIS A 24 -21.381 -3.020 3.301 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -18.467 -3.429 2.445 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -19.384 -4.724 3.188 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -21.794 -5.149 1.836 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -18.794 -3.270 -0.280 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -22.357 -5.399 -0.565 1.00 0.00 H new ATOM 418 N THR A 25 -19.604 -1.616 5.331 1.00 0.00 N ATOM 419 CA THR A 25 -19.162 -1.523 6.737 1.00 0.00 C ATOM 420 C THR A 25 -20.361 -1.510 7.669 1.00 0.00 C ATOM 421 O THR A 25 -20.936 -2.536 7.971 1.00 0.00 O ATOM 422 CB THR A 25 -18.406 -0.204 6.894 1.00 0.00 C ATOM 423 OG1 THR A 25 -19.230 0.765 6.295 1.00 0.00 O ATOM 424 CG2 THR A 25 -17.123 -0.202 6.049 1.00 0.00 C ATOM 0 H THR A 25 -19.673 -0.727 4.835 1.00 0.00 H new ATOM 0 HA THR A 25 -18.534 -2.378 6.986 1.00 0.00 H new ATOM 0 HB THR A 25 -18.167 -0.036 7.944 1.00 0.00 H new ATOM 0 HG1 THR A 25 -18.728 1.234 5.596 1.00 0.00 H new ATOM 0 HG21 THR A 25 -16.604 0.748 6.178 1.00 0.00 H new ATOM 0 HG22 THR A 25 -16.474 -1.017 6.370 1.00 0.00 H new ATOM 0 HG23 THR A 25 -17.379 -0.335 4.998 1.00 0.00 H new ATOM 432 N ASP A 26 -20.708 -0.341 8.105 1.00 0.00 N ATOM 433 CA ASP A 26 -21.862 -0.204 9.017 1.00 0.00 C ATOM 434 C ASP A 26 -22.484 1.160 8.819 1.00 0.00 C ATOM 435 O ASP A 26 -23.094 1.718 9.709 1.00 0.00 O ATOM 436 CB ASP A 26 -21.368 -0.333 10.466 1.00 0.00 C ATOM 437 CG ASP A 26 -20.760 -1.722 10.670 1.00 0.00 C ATOM 438 OD1 ASP A 26 -21.526 -2.667 10.571 1.00 0.00 O ATOM 439 OD2 ASP A 26 -19.566 -1.760 10.914 1.00 0.00 O ATOM 0 H ASP A 26 -20.238 0.532 7.866 1.00 0.00 H new ATOM 0 HA ASP A 26 -22.600 -0.978 8.809 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -20.626 0.436 10.679 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -22.195 -0.180 11.159 1.00 0.00 H new ATOM 444 N VAL A 27 -22.306 1.659 7.635 1.00 0.00 N ATOM 445 CA VAL A 27 -22.855 2.988 7.292 1.00 0.00 C ATOM 446 C VAL A 27 -24.148 2.863 6.479 1.00 0.00 C ATOM 447 O VAL A 27 -24.334 3.535 5.490 1.00 0.00 O ATOM 448 CB VAL A 27 -21.786 3.721 6.469 1.00 0.00 C ATOM 449 CG1 VAL A 27 -21.429 2.884 5.235 1.00 0.00 C ATOM 450 CG2 VAL A 27 -22.316 5.092 6.032 1.00 0.00 C ATOM 0 H VAL A 27 -21.797 1.196 6.882 1.00 0.00 H new ATOM 0 HA VAL A 27 -23.099 3.537 8.202 1.00 0.00 H new ATOM 0 HB VAL A 27 -20.894 3.863 7.079 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -20.670 3.404 4.650 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -21.043 1.915 5.552 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -22.320 2.737 4.625 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -21.553 5.608 5.448 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -23.211 4.959 5.423 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -22.561 5.685 6.913 1.00 0.00 H new ATOM 460 N ARG A 28 -25.006 1.989 6.928 1.00 0.00 N ATOM 461 CA ARG A 28 -26.305 1.770 6.231 1.00 0.00 C ATOM 462 C ARG A 28 -27.466 1.859 7.251 1.00 0.00 C ATOM 463 O ARG A 28 -27.866 0.860 7.810 1.00 0.00 O ATOM 464 CB ARG A 28 -26.297 0.345 5.652 1.00 0.00 C ATOM 465 CG ARG A 28 -25.415 0.302 4.405 1.00 0.00 C ATOM 466 CD ARG A 28 -24.782 -1.086 4.289 1.00 0.00 C ATOM 467 NE ARG A 28 -24.400 -1.327 2.869 1.00 0.00 N ATOM 468 CZ ARG A 28 -24.450 -2.539 2.388 1.00 0.00 C ATOM 469 NH1 ARG A 28 -25.591 -3.172 2.389 1.00 0.00 N ATOM 470 NH2 ARG A 28 -23.357 -3.077 1.920 1.00 0.00 N ATOM 0 H ARG A 28 -24.861 1.412 7.756 1.00 0.00 H new ATOM 0 HA ARG A 28 -26.437 2.520 5.451 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -25.925 -0.359 6.397 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.312 0.038 5.402 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -26.008 0.521 3.517 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.639 1.065 4.466 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -23.904 -1.155 4.932 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -25.484 -1.849 4.625 1.00 0.00 H new ATOM 0 HE ARG A 28 -24.102 -0.551 2.278 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -26.425 -2.719 2.762 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -25.649 -4.120 2.017 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -22.483 -2.551 1.934 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -23.377 -4.023 1.540 1.00 0.00 H new ATOM 484 N PRO A 29 -27.982 3.061 7.491 1.00 0.00 N ATOM 485 CA PRO A 29 -29.085 3.242 8.448 1.00 0.00 C ATOM 486 C PRO A 29 -30.381 2.548 8.008 1.00 0.00 C ATOM 487 O PRO A 29 -31.128 2.060 8.832 1.00 0.00 O ATOM 488 CB PRO A 29 -29.308 4.767 8.508 1.00 0.00 C ATOM 489 CG PRO A 29 -28.254 5.433 7.577 1.00 0.00 C ATOM 490 CD PRO A 29 -27.495 4.305 6.864 1.00 0.00 C ATOM 0 HA PRO A 29 -28.828 2.799 9.410 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -30.318 5.019 8.185 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -29.200 5.130 9.530 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -28.740 6.087 6.853 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -27.568 6.052 8.155 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -27.694 4.311 5.792 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -26.418 4.414 6.988 1.00 0.00 H new ATOM 498 N TYR A 30 -30.632 2.514 6.728 1.00 0.00 N ATOM 499 CA TYR A 30 -31.882 1.851 6.254 1.00 0.00 C ATOM 500 C TYR A 30 -31.853 0.344 6.528 1.00 0.00 C ATOM 501 O TYR A 30 -31.331 -0.418 5.743 1.00 0.00 O ATOM 502 CB TYR A 30 -32.006 2.075 4.738 1.00 0.00 C ATOM 503 CG TYR A 30 -32.212 3.568 4.459 1.00 0.00 C ATOM 504 CD1 TYR A 30 -33.404 4.184 4.787 1.00 0.00 C ATOM 505 CD2 TYR A 30 -31.210 4.318 3.877 1.00 0.00 C ATOM 506 CE1 TYR A 30 -33.589 5.529 4.537 1.00 0.00 C ATOM 507 CE2 TYR A 30 -31.396 5.662 3.628 1.00 0.00 C ATOM 508 CZ TYR A 30 -32.586 6.279 3.956 1.00 0.00 C ATOM 509 OH TYR A 30 -32.771 7.624 3.708 1.00 0.00 O ATOM 0 H TYR A 30 -30.037 2.909 5.999 1.00 0.00 H new ATOM 0 HA TYR A 30 -32.729 2.281 6.788 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -31.108 1.720 4.232 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -32.843 1.501 4.342 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -34.197 3.609 5.242 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -30.273 3.849 3.615 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -34.526 5.998 4.798 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -30.603 6.237 3.172 1.00 0.00 H new ATOM 0 HH TYR A 30 -31.962 7.995 3.297 1.00 0.00 H new ATOM 519 N HIS A 31 -32.429 -0.054 7.640 1.00 0.00 N ATOM 520 CA HIS A 31 -32.448 -1.509 7.988 1.00 0.00 C ATOM 521 C HIS A 31 -33.814 -2.127 7.687 1.00 0.00 C ATOM 522 O HIS A 31 -34.835 -1.539 7.982 1.00 0.00 O ATOM 523 CB HIS A 31 -32.191 -1.648 9.501 1.00 0.00 C ATOM 524 CG HIS A 31 -30.822 -1.066 9.854 1.00 0.00 C ATOM 525 ND1 HIS A 31 -29.724 -1.621 9.620 1.00 0.00 N ATOM 526 CD2 HIS A 31 -30.502 0.121 10.485 1.00 0.00 C ATOM 527 CE1 HIS A 31 -28.751 -0.915 10.032 1.00 0.00 C ATOM 528 NE2 HIS A 31 -29.154 0.218 10.599 1.00 0.00 N ATOM 0 H HIS A 31 -32.883 0.562 8.315 1.00 0.00 H new ATOM 0 HA HIS A 31 -31.686 -2.019 7.398 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -32.971 -1.130 10.060 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -32.235 -2.698 9.791 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -31.213 0.856 10.833 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -27.715 -1.203 9.933 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -28.595 0.965 11.012 1.00 0.00 H new ATOM 536 N CYS A 32 -33.818 -3.305 7.103 1.00 0.00 N ATOM 537 CA CYS A 32 -35.122 -3.945 6.794 1.00 0.00 C ATOM 538 C CYS A 32 -35.933 -4.118 8.075 1.00 0.00 C ATOM 539 O CYS A 32 -35.377 -4.254 9.147 1.00 0.00 O ATOM 540 CB CYS A 32 -34.874 -5.340 6.184 1.00 0.00 C ATOM 541 SG CYS A 32 -36.244 -6.527 6.311 1.00 0.00 S ATOM 0 H CYS A 32 -32.989 -3.835 6.835 1.00 0.00 H new ATOM 0 HA CYS A 32 -35.668 -3.314 6.093 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -34.627 -5.214 5.130 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -33.999 -5.774 6.667 1.00 0.00 H new ATOM 0 HG CYS A 32 -36.347 -7.192 5.199 1.00 0.00 H new ATOM 546 N THR A 33 -37.232 -4.110 7.949 1.00 0.00 N ATOM 547 CA THR A 33 -38.076 -4.274 9.160 1.00 0.00 C ATOM 548 C THR A 33 -38.205 -5.749 9.536 1.00 0.00 C ATOM 549 O THR A 33 -39.076 -6.127 10.295 1.00 0.00 O ATOM 550 CB THR A 33 -39.466 -3.707 8.866 1.00 0.00 C ATOM 551 OG1 THR A 33 -39.241 -2.392 8.396 1.00 0.00 O ATOM 552 CG2 THR A 33 -40.266 -3.522 10.162 1.00 0.00 C ATOM 0 H THR A 33 -37.738 -3.998 7.070 1.00 0.00 H new ATOM 0 HA THR A 33 -37.612 -3.745 9.992 1.00 0.00 H new ATOM 0 HB THR A 33 -39.997 -4.368 8.181 1.00 0.00 H new ATOM 0 HG1 THR A 33 -40.099 -1.968 8.186 1.00 0.00 H new ATOM 0 HG21 THR A 33 -41.251 -3.118 9.927 1.00 0.00 H new ATOM 0 HG22 THR A 33 -40.378 -4.485 10.661 1.00 0.00 H new ATOM 0 HG23 THR A 33 -39.738 -2.832 10.820 1.00 0.00 H new ATOM 560 N TYR A 34 -37.331 -6.553 8.994 1.00 0.00 N ATOM 561 CA TYR A 34 -37.374 -8.008 9.300 1.00 0.00 C ATOM 562 C TYR A 34 -35.958 -8.575 9.360 1.00 0.00 C ATOM 563 O TYR A 34 -35.483 -8.965 10.407 1.00 0.00 O ATOM 564 CB TYR A 34 -38.138 -8.736 8.178 1.00 0.00 C ATOM 565 CG TYR A 34 -39.540 -8.136 8.014 1.00 0.00 C ATOM 566 CD1 TYR A 34 -39.728 -6.981 7.282 1.00 0.00 C ATOM 567 CD2 TYR A 34 -40.640 -8.762 8.566 1.00 0.00 C ATOM 568 CE1 TYR A 34 -40.995 -6.464 7.102 1.00 0.00 C ATOM 569 CE2 TYR A 34 -41.906 -8.243 8.385 1.00 0.00 C ATOM 570 CZ TYR A 34 -42.092 -7.090 7.651 1.00 0.00 C ATOM 571 OH TYR A 34 -43.359 -6.571 7.470 1.00 0.00 O ATOM 0 H TYR A 34 -36.591 -6.264 8.354 1.00 0.00 H new ATOM 0 HA TYR A 34 -37.868 -8.152 10.261 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -37.588 -8.653 7.241 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -38.214 -9.798 8.410 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -38.877 -6.478 6.847 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -40.509 -9.665 9.144 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -41.127 -5.560 6.525 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -42.758 -8.744 8.821 1.00 0.00 H new ATOM 0 HH TYR A 34 -44.014 -7.141 7.925 1.00 0.00 H new ATOM 581 N CYS A 35 -35.315 -8.607 8.225 1.00 0.00 N ATOM 582 CA CYS A 35 -33.928 -9.142 8.172 1.00 0.00 C ATOM 583 C CYS A 35 -32.981 -8.312 9.018 1.00 0.00 C ATOM 584 O CYS A 35 -33.397 -7.517 9.838 1.00 0.00 O ATOM 585 CB CYS A 35 -33.428 -9.056 6.721 1.00 0.00 C ATOM 586 SG CYS A 35 -34.444 -9.783 5.431 1.00 0.00 S ATOM 0 H CYS A 35 -35.691 -8.286 7.333 1.00 0.00 H new ATOM 0 HA CYS A 35 -33.946 -10.166 8.545 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -33.286 -8.003 6.479 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -32.447 -9.528 6.678 1.00 0.00 H new ATOM 0 HG CYS A 35 -35.640 -9.277 5.484 1.00 0.00 H new ATOM 591 N ASN A 36 -31.713 -8.527 8.789 1.00 0.00 N ATOM 592 CA ASN A 36 -30.674 -7.786 9.538 1.00 0.00 C ATOM 593 C ASN A 36 -29.807 -7.018 8.552 1.00 0.00 C ATOM 594 O ASN A 36 -28.832 -6.393 8.921 1.00 0.00 O ATOM 595 CB ASN A 36 -29.799 -8.799 10.291 1.00 0.00 C ATOM 596 CG ASN A 36 -28.772 -8.049 11.142 1.00 0.00 C ATOM 597 OD1 ASN A 36 -29.125 -6.938 11.729 1.00 0.00 O flip ATOM 598 ND2 ASN A 36 -27.640 -8.467 11.279 1.00 0.00 N flip ATOM 0 H ASN A 36 -31.355 -9.194 8.105 1.00 0.00 H new ATOM 0 HA ASN A 36 -31.137 -7.093 10.240 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -30.420 -9.432 10.925 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -29.292 -9.455 9.584 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -27.358 -9.335 10.823 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -26.971 -7.950 11.850 1.00 0.00 H new ATOM 605 N PHE A 37 -30.191 -7.087 7.300 1.00 0.00 N ATOM 606 CA PHE A 37 -29.424 -6.380 6.249 1.00 0.00 C ATOM 607 C PHE A 37 -29.802 -4.911 6.217 1.00 0.00 C ATOM 608 O PHE A 37 -30.787 -4.510 6.806 1.00 0.00 O ATOM 609 CB PHE A 37 -29.771 -7.009 4.892 1.00 0.00 C ATOM 610 CG PHE A 37 -28.630 -6.752 3.907 1.00 0.00 C ATOM 611 CD1 PHE A 37 -27.470 -7.505 3.963 1.00 0.00 C ATOM 612 CD2 PHE A 37 -28.744 -5.763 2.947 1.00 0.00 C ATOM 613 CE1 PHE A 37 -26.443 -7.272 3.072 1.00 0.00 C ATOM 614 CE2 PHE A 37 -27.714 -5.532 2.057 1.00 0.00 C ATOM 615 CZ PHE A 37 -26.565 -6.287 2.120 1.00 0.00 C ATOM 0 H PHE A 37 -31.005 -7.605 6.969 1.00 0.00 H new ATOM 0 HA PHE A 37 -28.358 -6.467 6.458 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -29.933 -8.081 5.006 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -30.699 -6.585 4.509 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -27.368 -8.280 4.709 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -29.644 -5.168 2.893 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -25.541 -7.864 3.122 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -27.810 -4.758 1.310 1.00 0.00 H new ATOM 0 HZ PHE A 37 -25.760 -6.106 1.423 1.00 0.00 H new ATOM 625 N SER A 38 -29.021 -4.129 5.530 1.00 0.00 N ATOM 626 CA SER A 38 -29.336 -2.692 5.462 1.00 0.00 C ATOM 627 C SER A 38 -28.852 -2.086 4.154 1.00 0.00 C ATOM 628 O SER A 38 -28.122 -2.711 3.410 1.00 0.00 O ATOM 629 CB SER A 38 -28.630 -1.999 6.627 1.00 0.00 C ATOM 630 OG SER A 38 -29.159 -0.684 6.618 1.00 0.00 O ATOM 0 H SER A 38 -28.189 -4.425 5.020 1.00 0.00 H new ATOM 0 HA SER A 38 -30.416 -2.557 5.518 1.00 0.00 H new ATOM 0 HB2 SER A 38 -28.831 -2.503 7.572 1.00 0.00 H new ATOM 0 HB3 SER A 38 -27.548 -1.995 6.492 1.00 0.00 H new ATOM 0 HG SER A 38 -28.817 -0.189 7.391 1.00 0.00 H new ATOM 636 N PHE A 39 -29.275 -0.873 3.901 1.00 0.00 N ATOM 637 CA PHE A 39 -28.863 -0.195 2.652 1.00 0.00 C ATOM 638 C PHE A 39 -28.443 1.248 2.927 1.00 0.00 C ATOM 639 O PHE A 39 -28.784 1.816 3.945 1.00 0.00 O ATOM 640 CB PHE A 39 -30.071 -0.201 1.719 1.00 0.00 C ATOM 641 CG PHE A 39 -30.718 -1.588 1.779 1.00 0.00 C ATOM 642 CD1 PHE A 39 -31.575 -1.916 2.815 1.00 0.00 C ATOM 643 CD2 PHE A 39 -30.429 -2.543 0.820 1.00 0.00 C ATOM 644 CE1 PHE A 39 -32.131 -3.176 2.892 1.00 0.00 C ATOM 645 CE2 PHE A 39 -30.988 -3.804 0.899 1.00 0.00 C ATOM 646 CZ PHE A 39 -31.837 -4.119 1.936 1.00 0.00 C ATOM 0 H PHE A 39 -29.887 -0.330 4.510 1.00 0.00 H new ATOM 0 HA PHE A 39 -28.011 -0.712 2.210 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -30.786 0.565 2.019 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -29.764 0.031 0.699 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -31.810 -1.180 3.569 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -29.763 -2.301 0.005 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -32.798 -3.422 3.705 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -30.759 -4.544 0.146 1.00 0.00 H new ATOM 0 HZ PHE A 39 -32.271 -5.106 1.998 1.00 0.00 H new ATOM 656 N LYS A 40 -27.702 1.808 2.015 1.00 0.00 N ATOM 657 CA LYS A 40 -27.243 3.206 2.195 1.00 0.00 C ATOM 658 C LYS A 40 -28.274 4.192 1.648 1.00 0.00 C ATOM 659 O LYS A 40 -28.234 5.366 1.959 1.00 0.00 O ATOM 660 CB LYS A 40 -25.925 3.356 1.412 1.00 0.00 C ATOM 661 CG LYS A 40 -25.454 4.821 1.409 1.00 0.00 C ATOM 662 CD LYS A 40 -25.328 5.320 2.848 1.00 0.00 C ATOM 663 CE LYS A 40 -24.279 6.432 2.899 1.00 0.00 C ATOM 664 NZ LYS A 40 -24.372 7.293 1.687 1.00 0.00 N ATOM 0 H LYS A 40 -27.396 1.356 1.153 1.00 0.00 H new ATOM 0 HA LYS A 40 -27.105 3.421 3.255 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -25.158 2.724 1.859 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -26.065 3.012 0.387 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -24.494 4.904 0.899 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -26.162 5.441 0.859 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -26.289 5.692 3.203 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -25.041 4.501 3.507 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -24.425 7.037 3.794 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -23.282 5.997 2.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -24.024 8.247 1.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -23.794 6.884 0.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -25.363 7.350 1.377 1.00 0.00 H new ATOM 678 N THR A 41 -29.182 3.692 0.848 1.00 0.00 N ATOM 679 CA THR A 41 -30.224 4.586 0.269 1.00 0.00 C ATOM 680 C THR A 41 -31.616 3.997 0.434 1.00 0.00 C ATOM 681 O THR A 41 -31.777 2.803 0.594 1.00 0.00 O ATOM 682 CB THR A 41 -29.937 4.742 -1.223 1.00 0.00 C ATOM 683 OG1 THR A 41 -30.390 3.541 -1.818 1.00 0.00 O ATOM 684 CG2 THR A 41 -28.422 4.756 -1.487 1.00 0.00 C ATOM 0 H THR A 41 -29.245 2.712 0.574 1.00 0.00 H new ATOM 0 HA THR A 41 -30.193 5.544 0.788 1.00 0.00 H new ATOM 0 HB THR A 41 -30.400 5.656 -1.596 1.00 0.00 H new ATOM 0 HG1 THR A 41 -30.235 3.576 -2.785 1.00 0.00 H new ATOM 0 HG21 THR A 41 -28.240 4.868 -2.556 1.00 0.00 H new ATOM 0 HG22 THR A 41 -27.967 5.590 -0.952 1.00 0.00 H new ATOM 0 HG23 THR A 41 -27.984 3.820 -1.140 1.00 0.00 H new ATOM 692 N LYS A 42 -32.600 4.852 0.390 1.00 0.00 N ATOM 693 CA LYS A 42 -33.987 4.376 0.540 1.00 0.00 C ATOM 694 C LYS A 42 -34.427 3.621 -0.707 1.00 0.00 C ATOM 695 O LYS A 42 -35.386 2.876 -0.680 1.00 0.00 O ATOM 696 CB LYS A 42 -34.900 5.595 0.733 1.00 0.00 C ATOM 697 CG LYS A 42 -36.326 5.118 1.015 1.00 0.00 C ATOM 698 CD LYS A 42 -37.136 6.279 1.597 1.00 0.00 C ATOM 699 CE LYS A 42 -38.562 6.222 1.047 1.00 0.00 C ATOM 700 NZ LYS A 42 -38.560 6.410 -0.431 1.00 0.00 N ATOM 0 H LYS A 42 -32.495 5.858 0.256 1.00 0.00 H new ATOM 0 HA LYS A 42 -34.049 3.706 1.398 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -34.539 6.207 1.559 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -34.883 6.221 -0.159 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -36.791 4.758 0.097 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -36.312 4.282 1.714 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -37.150 6.219 2.685 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -36.671 7.230 1.337 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -39.016 5.263 1.297 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -39.170 6.995 1.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -39.441 6.880 -0.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -37.747 6.998 -0.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -38.491 5.484 -0.899 1.00 0.00 H new ATOM 714 N GLY A 43 -33.715 3.831 -1.782 1.00 0.00 N ATOM 715 CA GLY A 43 -34.080 3.131 -3.045 1.00 0.00 C ATOM 716 C GLY A 43 -33.915 1.621 -2.872 1.00 0.00 C ATOM 717 O GLY A 43 -34.885 0.892 -2.809 1.00 0.00 O ATOM 0 H GLY A 43 -32.906 4.450 -1.840 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -35.110 3.364 -3.315 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -33.449 3.483 -3.861 1.00 0.00 H new ATOM 721 N ASN A 44 -32.689 1.184 -2.799 1.00 0.00 N ATOM 722 CA ASN A 44 -32.444 -0.266 -2.631 1.00 0.00 C ATOM 723 C ASN A 44 -33.334 -0.834 -1.534 1.00 0.00 C ATOM 724 O ASN A 44 -33.782 -1.961 -1.615 1.00 0.00 O ATOM 725 CB ASN A 44 -30.974 -0.465 -2.235 1.00 0.00 C ATOM 726 CG ASN A 44 -30.082 -0.171 -3.443 1.00 0.00 C ATOM 727 OD1 ASN A 44 -30.475 0.516 -4.365 1.00 0.00 O ATOM 728 ND2 ASN A 44 -28.879 -0.672 -3.478 1.00 0.00 N ATOM 0 H ASN A 44 -31.854 1.768 -2.848 1.00 0.00 H new ATOM 0 HA ASN A 44 -32.668 -0.781 -3.565 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -30.715 0.196 -1.408 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -30.813 -1.486 -1.889 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -28.272 -0.487 -4.277 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -28.544 -1.249 -2.707 1.00 0.00 H new ATOM 735 N LEU A 45 -33.574 -0.044 -0.523 1.00 0.00 N ATOM 736 CA LEU A 45 -34.433 -0.525 0.586 1.00 0.00 C ATOM 737 C LEU A 45 -35.826 -0.849 0.056 1.00 0.00 C ATOM 738 O LEU A 45 -36.359 -1.913 0.303 1.00 0.00 O ATOM 739 CB LEU A 45 -34.519 0.604 1.644 1.00 0.00 C ATOM 740 CG LEU A 45 -35.508 0.237 2.791 1.00 0.00 C ATOM 741 CD1 LEU A 45 -36.980 0.398 2.332 1.00 0.00 C ATOM 742 CD2 LEU A 45 -35.255 -1.211 3.258 1.00 0.00 C ATOM 0 H LEU A 45 -33.214 0.905 -0.421 1.00 0.00 H new ATOM 0 HA LEU A 45 -34.014 -1.428 1.029 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -33.529 0.790 2.061 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -34.842 1.529 1.166 1.00 0.00 H new ATOM 0 HG LEU A 45 -35.336 0.920 3.623 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -37.648 0.135 3.152 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -37.158 1.432 2.036 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -37.171 -0.260 1.484 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -35.950 -1.461 4.060 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -35.404 -1.894 2.422 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -34.232 -1.302 3.623 1.00 0.00 H new ATOM 754 N THR A 46 -36.387 0.078 -0.672 1.00 0.00 N ATOM 755 CA THR A 46 -37.742 -0.154 -1.228 1.00 0.00 C ATOM 756 C THR A 46 -37.745 -1.375 -2.135 1.00 0.00 C ATOM 757 O THR A 46 -38.716 -2.104 -2.196 1.00 0.00 O ATOM 758 CB THR A 46 -38.140 1.074 -2.051 1.00 0.00 C ATOM 759 OG1 THR A 46 -38.188 2.144 -1.128 1.00 0.00 O ATOM 760 CG2 THR A 46 -39.579 0.943 -2.567 1.00 0.00 C ATOM 0 H THR A 46 -35.966 0.978 -0.902 1.00 0.00 H new ATOM 0 HA THR A 46 -38.444 -0.322 -0.411 1.00 0.00 H new ATOM 0 HB THR A 46 -37.447 1.201 -2.883 1.00 0.00 H new ATOM 0 HG1 THR A 46 -37.279 2.465 -0.951 1.00 0.00 H new ATOM 0 HG21 THR A 46 -39.839 1.827 -3.149 1.00 0.00 H new ATOM 0 HG22 THR A 46 -39.660 0.057 -3.197 1.00 0.00 H new ATOM 0 HG23 THR A 46 -40.262 0.851 -1.722 1.00 0.00 H new ATOM 768 N LYS A 47 -36.657 -1.579 -2.828 1.00 0.00 N ATOM 769 CA LYS A 47 -36.582 -2.749 -3.737 1.00 0.00 C ATOM 770 C LYS A 47 -36.642 -4.049 -2.943 1.00 0.00 C ATOM 771 O LYS A 47 -37.283 -4.997 -3.349 1.00 0.00 O ATOM 772 CB LYS A 47 -35.249 -2.691 -4.497 1.00 0.00 C ATOM 773 CG LYS A 47 -35.277 -1.511 -5.471 1.00 0.00 C ATOM 774 CD LYS A 47 -35.577 -2.029 -6.878 1.00 0.00 C ATOM 775 CE LYS A 47 -35.697 -0.841 -7.836 1.00 0.00 C ATOM 776 NZ LYS A 47 -36.957 -0.089 -7.578 1.00 0.00 N ATOM 0 H LYS A 47 -35.825 -0.989 -2.802 1.00 0.00 H new ATOM 0 HA LYS A 47 -37.424 -2.721 -4.428 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -34.421 -2.580 -3.796 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -35.085 -3.622 -5.039 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -36.036 -0.790 -5.166 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -34.319 -0.991 -5.458 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -34.784 -2.700 -7.209 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -36.502 -2.606 -6.877 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -34.840 -0.179 -7.713 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -35.682 -1.194 -8.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -37.162 0.533 -8.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -37.741 -0.760 -7.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -36.848 0.486 -6.718 1.00 0.00 H new ATOM 790 N HIS A 48 -35.970 -4.071 -1.821 1.00 0.00 N ATOM 791 CA HIS A 48 -35.982 -5.304 -0.994 1.00 0.00 C ATOM 792 C HIS A 48 -37.377 -5.562 -0.440 1.00 0.00 C ATOM 793 O HIS A 48 -37.760 -6.693 -0.214 1.00 0.00 O ATOM 794 CB HIS A 48 -35.007 -5.118 0.182 1.00 0.00 C ATOM 795 CG HIS A 48 -35.175 -6.284 1.160 1.00 0.00 C ATOM 796 ND1 HIS A 48 -34.993 -7.513 0.869 1.00 0.00 N ATOM 797 CD2 HIS A 48 -35.540 -6.276 2.503 1.00 0.00 C ATOM 798 CE1 HIS A 48 -35.205 -8.262 1.882 1.00 0.00 C ATOM 799 NE2 HIS A 48 -35.550 -7.546 2.927 1.00 0.00 N ATOM 0 H HIS A 48 -35.421 -3.296 -1.449 1.00 0.00 H new ATOM 0 HA HIS A 48 -35.685 -6.151 -1.612 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -33.981 -5.078 -0.183 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -35.203 -4.172 0.687 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -34.715 -7.853 -0.052 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -35.773 -5.404 3.096 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -35.113 -9.338 1.879 1.00 0.00 H new ATOM 807 N MET A 49 -38.115 -4.505 -0.230 1.00 0.00 N ATOM 808 CA MET A 49 -39.487 -4.670 0.309 1.00 0.00 C ATOM 809 C MET A 49 -40.449 -5.107 -0.791 1.00 0.00 C ATOM 810 O MET A 49 -41.396 -5.826 -0.540 1.00 0.00 O ATOM 811 CB MET A 49 -39.955 -3.318 0.865 1.00 0.00 C ATOM 812 CG MET A 49 -39.271 -3.065 2.211 1.00 0.00 C ATOM 813 SD MET A 49 -39.797 -4.081 3.613 1.00 0.00 S ATOM 814 CE MET A 49 -38.438 -3.652 4.727 1.00 0.00 C ATOM 0 H MET A 49 -37.826 -3.543 -0.408 1.00 0.00 H new ATOM 0 HA MET A 49 -39.476 -5.432 1.089 1.00 0.00 H new ATOM 0 HB2 MET A 49 -39.713 -2.519 0.164 1.00 0.00 H new ATOM 0 HB3 MET A 49 -41.038 -3.317 0.988 1.00 0.00 H new ATOM 0 HG2 MET A 49 -38.199 -3.206 2.076 1.00 0.00 H new ATOM 0 HG3 MET A 49 -39.425 -2.019 2.476 1.00 0.00 H new ATOM 0 HE1 MET A 49 -37.900 -4.557 5.010 1.00 0.00 H new ATOM 0 HE2 MET A 49 -37.756 -2.967 4.223 1.00 0.00 H new ATOM 0 HE3 MET A 49 -38.838 -3.173 5.621 1.00 0.00 H new ATOM 824 N LYS A 50 -40.187 -4.663 -1.990 1.00 0.00 N ATOM 825 CA LYS A 50 -41.075 -5.042 -3.117 1.00 0.00 C ATOM 826 C LYS A 50 -41.125 -6.556 -3.282 1.00 0.00 C ATOM 827 O LYS A 50 -42.187 -7.138 -3.378 1.00 0.00 O ATOM 828 CB LYS A 50 -40.512 -4.423 -4.405 1.00 0.00 C ATOM 829 CG LYS A 50 -41.484 -4.689 -5.558 1.00 0.00 C ATOM 830 CD LYS A 50 -40.958 -4.010 -6.824 1.00 0.00 C ATOM 831 CE LYS A 50 -41.578 -2.617 -6.942 1.00 0.00 C ATOM 832 NZ LYS A 50 -40.956 -1.862 -8.066 1.00 0.00 N ATOM 0 H LYS A 50 -39.402 -4.059 -2.234 1.00 0.00 H new ATOM 0 HA LYS A 50 -42.083 -4.680 -2.914 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -40.368 -3.350 -4.275 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -39.535 -4.850 -4.631 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -41.588 -5.762 -5.722 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -42.474 -4.307 -5.310 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -39.871 -3.935 -6.786 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -41.206 -4.607 -7.701 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -42.652 -2.703 -7.105 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -41.440 -2.071 -6.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -41.389 -0.919 -8.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -39.935 -1.764 -7.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -41.110 -2.376 -8.957 1.00 0.00 H new ATOM 846 N SER A 51 -39.972 -7.167 -3.313 1.00 0.00 N ATOM 847 CA SER A 51 -39.933 -8.642 -3.472 1.00 0.00 C ATOM 848 C SER A 51 -40.964 -9.310 -2.569 1.00 0.00 C ATOM 849 O SER A 51 -41.359 -8.759 -1.561 1.00 0.00 O ATOM 850 CB SER A 51 -38.533 -9.133 -3.071 1.00 0.00 C ATOM 851 OG SER A 51 -38.401 -10.381 -3.736 1.00 0.00 O ATOM 0 H SER A 51 -39.064 -6.710 -3.235 1.00 0.00 H new ATOM 0 HA SER A 51 -40.158 -8.897 -4.508 1.00 0.00 H new ATOM 0 HB2 SER A 51 -37.760 -8.431 -3.383 1.00 0.00 H new ATOM 0 HB3 SER A 51 -38.444 -9.245 -1.990 1.00 0.00 H new ATOM 0 HG SER A 51 -37.524 -10.768 -3.534 1.00 0.00 H new ATOM 857 N LYS A 52 -41.382 -10.485 -2.948 1.00 0.00 N ATOM 858 CA LYS A 52 -42.386 -11.201 -2.125 1.00 0.00 C ATOM 859 C LYS A 52 -41.779 -11.652 -0.801 1.00 0.00 C ATOM 860 O LYS A 52 -42.382 -12.405 -0.062 1.00 0.00 O ATOM 861 CB LYS A 52 -42.856 -12.440 -2.902 1.00 0.00 C ATOM 862 CG LYS A 52 -43.878 -12.010 -3.955 1.00 0.00 C ATOM 863 CD LYS A 52 -44.280 -13.227 -4.792 1.00 0.00 C ATOM 864 CE LYS A 52 -43.374 -13.313 -6.023 1.00 0.00 C ATOM 865 NZ LYS A 52 -43.712 -14.514 -6.836 1.00 0.00 N ATOM 0 H LYS A 52 -41.072 -10.975 -3.787 1.00 0.00 H new ATOM 0 HA LYS A 52 -43.219 -10.530 -1.916 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -42.007 -12.929 -3.379 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -43.300 -13.165 -2.221 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -44.756 -11.579 -3.473 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -43.454 -11.237 -4.596 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -44.193 -14.137 -4.198 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -45.323 -13.144 -5.098 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -43.486 -12.413 -6.628 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -42.331 -13.359 -5.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -43.088 -14.557 -7.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -43.582 -15.371 -6.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -44.702 -14.454 -7.149 1.00 0.00 H new ATOM 879 N ALA A 53 -40.593 -11.181 -0.524 1.00 0.00 N ATOM 880 CA ALA A 53 -39.934 -11.572 0.747 1.00 0.00 C ATOM 881 C ALA A 53 -40.905 -11.460 1.915 1.00 0.00 C ATOM 882 O ALA A 53 -41.642 -12.382 2.202 1.00 0.00 O ATOM 883 CB ALA A 53 -38.753 -10.622 0.992 1.00 0.00 C ATOM 0 H ALA A 53 -40.059 -10.548 -1.119 1.00 0.00 H new ATOM 0 HA ALA A 53 -39.596 -12.606 0.671 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -38.255 -10.893 1.923 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -38.046 -10.700 0.166 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -39.119 -9.597 1.061 1.00 0.00 H new ATOM 889 N HIS A 54 -40.888 -10.332 2.572 1.00 0.00 N ATOM 890 CA HIS A 54 -41.803 -10.148 3.719 1.00 0.00 C ATOM 891 C HIS A 54 -42.207 -8.688 3.875 1.00 0.00 C ATOM 892 O HIS A 54 -41.571 -7.935 4.585 1.00 0.00 O ATOM 893 CB HIS A 54 -41.075 -10.593 4.987 1.00 0.00 C ATOM 894 CG HIS A 54 -39.573 -10.340 4.838 1.00 0.00 C ATOM 895 ND1 HIS A 54 -38.695 -11.252 4.673 1.00 0.00 N ATOM 896 CD2 HIS A 54 -38.852 -9.147 4.892 1.00 0.00 C ATOM 897 CE1 HIS A 54 -37.519 -10.757 4.627 1.00 0.00 C ATOM 898 NE2 HIS A 54 -37.557 -9.454 4.756 1.00 0.00 N ATOM 0 H HIS A 54 -40.282 -9.539 2.361 1.00 0.00 H new ATOM 0 HA HIS A 54 -42.704 -10.738 3.549 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -41.461 -10.049 5.849 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -41.258 -11.652 5.170 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -38.906 -12.246 4.589 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -39.264 -8.157 5.020 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -36.615 -11.334 4.499 1.00 0.00 H new ATOM 906 N SER A 55 -43.261 -8.315 3.207 1.00 0.00 N ATOM 907 CA SER A 55 -43.726 -6.911 3.303 1.00 0.00 C ATOM 908 C SER A 55 -45.168 -6.788 2.824 1.00 0.00 C ATOM 909 O SER A 55 -45.453 -6.087 1.873 1.00 0.00 O ATOM 910 CB SER A 55 -42.830 -6.043 2.407 1.00 0.00 C ATOM 911 OG SER A 55 -43.423 -4.754 2.470 1.00 0.00 O ATOM 0 H SER A 55 -43.816 -8.920 2.602 1.00 0.00 H new ATOM 0 HA SER A 55 -43.673 -6.586 4.342 1.00 0.00 H new ATOM 0 HB2 SER A 55 -41.802 -6.027 2.768 1.00 0.00 H new ATOM 0 HB3 SER A 55 -42.803 -6.420 1.385 1.00 0.00 H new ATOM 0 HG SER A 55 -44.251 -4.749 1.946 1.00 0.00 H new