USER MOD reduce.3.24.130724 H: found=0, std=0, add=505, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 505 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 56 LYS NZ :NH3+ 143:sc= 0.118 (180deg=0) USER MOD Set 1.2: A 59 GLN : amide:sc= -0.333 K(o=-0.22,f=-3.8) USER MOD Single : A 12 ASN : amide:sc= -1.88 K(o=-1.9,f=-5.2!) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.0111 X(o=-0.011,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 115:sc= 0.902 USER MOD Single : A 30 THR OG1 : rot -39:sc= 0.476 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 CYS SG : rot 180:sc= -0.558 USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 156:sc= -0.958 (180deg=-1.96!) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 162:sc=-0.00392 (180deg=-0.152) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 SER OG : rot 89:sc= 0.594 USER MOD Single : A 62 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 GLN : amide:sc= -0.155 K(o=-0.15,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 113 N CYS A 10 -10.420 -3.866 -14.419 1.00 1.73 N ATOM 114 CA CYS A 10 -9.615 -5.078 -14.304 1.00 1.73 C ATOM 115 C CYS A 10 -10.295 -6.094 -13.394 1.00 1.76 C ATOM 116 O CYS A 10 -10.844 -5.745 -12.348 1.00 2.04 O ATOM 117 CB CYS A 10 -8.233 -4.757 -13.733 1.00 1.70 C ATOM 118 SG CYS A 10 -7.087 -6.095 -14.146 1.00 2.06 S ATOM 0 HA CYS A 10 -9.509 -5.497 -15.305 1.00 1.73 H new ATOM 0 HB2 CYS A 10 -7.869 -3.813 -14.140 1.00 1.70 H new ATOM 0 HB3 CYS A 10 -8.293 -4.636 -12.651 1.00 1.70 H new ATOM 123 N PHE A 11 -10.244 -7.358 -13.801 1.00 1.84 N ATOM 124 CA PHE A 11 -10.849 -8.430 -13.015 1.00 1.87 C ATOM 125 C PHE A 11 -9.807 -9.499 -12.695 1.00 1.89 C ATOM 126 O PHE A 11 -10.124 -10.684 -12.587 1.00 2.03 O ATOM 127 CB PHE A 11 -12.007 -9.072 -13.782 1.00 2.02 C ATOM 128 CG PHE A 11 -13.155 -8.096 -13.875 1.00 2.03 C ATOM 129 CD1 PHE A 11 -13.684 -7.520 -12.712 1.00 2.39 C ATOM 130 CD2 PHE A 11 -13.695 -7.768 -15.125 1.00 2.35 C ATOM 131 CE1 PHE A 11 -14.749 -6.617 -12.800 1.00 2.43 C ATOM 132 CE2 PHE A 11 -14.760 -6.865 -15.212 1.00 2.43 C ATOM 133 CZ PHE A 11 -15.288 -6.289 -14.050 1.00 2.16 C ATOM 0 H PHE A 11 -9.794 -7.665 -14.663 1.00 1.84 H new ATOM 0 HA PHE A 11 -11.229 -7.999 -12.088 1.00 1.87 H new ATOM 0 HB2 PHE A 11 -11.680 -9.360 -14.781 1.00 2.02 H new ATOM 0 HB3 PHE A 11 -12.330 -9.982 -13.277 1.00 2.02 H new ATOM 0 HD1 PHE A 11 -13.269 -7.773 -11.747 1.00 2.39 H new ATOM 0 HD2 PHE A 11 -13.289 -8.212 -16.022 1.00 2.35 H new ATOM 0 HE1 PHE A 11 -15.156 -6.173 -11.903 1.00 2.43 H new ATOM 0 HE2 PHE A 11 -15.175 -6.612 -16.176 1.00 2.43 H new ATOM 0 HZ PHE A 11 -16.110 -5.592 -14.118 1.00 2.16 H new ATOM 143 N ASN A 12 -8.558 -9.063 -12.545 1.00 1.97 N ATOM 144 CA ASN A 12 -7.467 -9.982 -12.236 1.00 2.02 C ATOM 145 C ASN A 12 -6.298 -9.220 -11.619 1.00 1.88 C ATOM 146 O ASN A 12 -5.335 -8.869 -12.302 1.00 1.90 O ATOM 147 CB ASN A 12 -6.989 -10.694 -13.503 1.00 2.19 C ATOM 148 CG ASN A 12 -6.655 -9.662 -14.574 1.00 2.61 C ATOM 149 OD1 ASN A 12 -7.518 -8.891 -14.993 1.00 3.12 O ATOM 150 ND2 ASN A 12 -5.440 -9.599 -15.047 1.00 3.11 N ATOM 0 H ASN A 12 -8.278 -8.086 -12.632 1.00 1.97 H new ATOM 0 HA ASN A 12 -7.837 -10.723 -11.527 1.00 2.02 H new ATOM 0 HB2 ASN A 12 -6.111 -11.301 -13.282 1.00 2.19 H new ATOM 0 HB3 ASN A 12 -7.762 -11.372 -13.865 1.00 2.19 H new ATOM 0 HD21 ASN A 12 -5.207 -8.911 -15.763 1.00 3.11 H new ATOM 0 HD22 ASN A 12 -4.724 -10.238 -14.700 1.00 3.11 H new ATOM 157 N LEU A 13 -6.397 -8.967 -10.318 1.00 1.77 N ATOM 158 CA LEU A 13 -5.348 -8.242 -9.608 1.00 1.64 C ATOM 159 C LEU A 13 -4.054 -9.049 -9.599 1.00 1.72 C ATOM 160 O LEU A 13 -4.067 -10.270 -9.445 1.00 1.94 O ATOM 161 CB LEU A 13 -5.777 -7.964 -8.169 1.00 1.56 C ATOM 162 CG LEU A 13 -7.093 -7.185 -8.177 1.00 1.51 C ATOM 163 CD1 LEU A 13 -7.705 -7.204 -6.778 1.00 1.49 C ATOM 164 CD2 LEU A 13 -6.827 -5.737 -8.600 1.00 1.39 C ATOM 0 H LEU A 13 -7.186 -9.250 -9.737 1.00 1.77 H new ATOM 0 HA LEU A 13 -5.179 -7.297 -10.125 1.00 1.64 H new ATOM 0 HB2 LEU A 13 -5.899 -8.901 -7.626 1.00 1.56 H new ATOM 0 HB3 LEU A 13 -5.006 -7.393 -7.651 1.00 1.56 H new ATOM 0 HG LEU A 13 -7.785 -7.647 -8.881 1.00 1.51 H new ATOM 0 HD11 LEU A 13 -8.643 -6.649 -6.784 1.00 1.49 H new ATOM 0 HD12 LEU A 13 -7.895 -8.235 -6.478 1.00 1.49 H new ATOM 0 HD13 LEU A 13 -7.014 -6.742 -6.072 1.00 1.49 H new ATOM 0 HD21 LEU A 13 -7.765 -5.182 -8.606 1.00 1.39 H new ATOM 0 HD22 LEU A 13 -6.135 -5.274 -7.897 1.00 1.39 H new ATOM 0 HD23 LEU A 13 -6.391 -5.724 -9.599 1.00 1.39 H new ATOM 176 N ALA A 14 -2.937 -8.350 -9.770 1.00 1.59 N ATOM 177 CA ALA A 14 -1.632 -9.008 -9.785 1.00 1.66 C ATOM 178 C ALA A 14 -1.274 -9.519 -8.394 1.00 1.65 C ATOM 179 O ALA A 14 -1.694 -8.956 -7.382 1.00 1.57 O ATOM 180 CB ALA A 14 -0.549 -8.034 -10.252 1.00 1.59 C ATOM 0 H ALA A 14 -2.906 -7.339 -9.899 1.00 1.59 H new ATOM 0 HA ALA A 14 -1.688 -9.849 -10.476 1.00 1.66 H new ATOM 0 HB1 ALA A 14 0.417 -8.539 -10.258 1.00 1.59 H new ATOM 0 HB2 ALA A 14 -0.782 -7.686 -11.258 1.00 1.59 H new ATOM 0 HB3 ALA A 14 -0.509 -7.182 -9.573 1.00 1.59 H new ATOM 186 N ASN A 15 -0.492 -10.592 -8.357 1.00 1.79 N ATOM 187 CA ASN A 15 -0.076 -11.177 -7.086 1.00 1.82 C ATOM 188 C ASN A 15 1.393 -10.876 -6.819 1.00 1.80 C ATOM 189 O ASN A 15 1.766 -10.429 -5.734 1.00 1.76 O ATOM 190 CB ASN A 15 -0.281 -12.693 -7.098 1.00 2.04 C ATOM 191 CG ASN A 15 -1.695 -13.020 -6.631 1.00 2.36 C ATOM 192 OD1 ASN A 15 -2.672 -12.652 -7.285 1.00 2.95 O ATOM 193 ND2 ASN A 15 -1.866 -13.697 -5.529 1.00 2.78 N ATOM 0 H ASN A 15 -0.136 -11.071 -9.184 1.00 1.79 H new ATOM 0 HA ASN A 15 -0.687 -10.737 -6.298 1.00 1.82 H new ATOM 0 HB2 ASN A 15 -0.119 -13.084 -8.102 1.00 2.04 H new ATOM 0 HB3 ASN A 15 0.449 -13.174 -6.447 1.00 2.04 H new ATOM 0 HD21 ASN A 15 -2.808 -13.921 -5.209 1.00 2.78 H new ATOM 0 HD22 ASN A 15 -1.057 -14.002 -4.987 1.00 2.78 H new ATOM 200 N ARG A 16 2.222 -11.122 -7.828 1.00 1.88 N ATOM 201 CA ARG A 16 3.656 -10.872 -7.702 1.00 1.89 C ATOM 202 C ARG A 16 3.923 -9.373 -7.626 1.00 1.70 C ATOM 203 O ARG A 16 3.567 -8.617 -8.530 1.00 1.66 O ATOM 204 CB ARG A 16 4.415 -11.456 -8.896 1.00 2.03 C ATOM 205 CG ARG A 16 3.772 -10.984 -10.210 1.00 2.27 C ATOM 206 CD ARG A 16 3.106 -12.168 -10.918 1.00 2.52 C ATOM 207 NE ARG A 16 4.051 -13.278 -11.069 1.00 3.05 N ATOM 208 CZ ARG A 16 3.648 -14.525 -11.348 1.00 3.51 C ATOM 209 NH1 ARG A 16 2.377 -14.811 -11.499 1.00 3.65 N ATOM 210 NH2 ARG A 16 4.536 -15.473 -11.472 1.00 4.27 N ATOM 0 H ARG A 16 1.931 -11.490 -8.734 1.00 1.88 H new ATOM 0 HA ARG A 16 4.003 -11.354 -6.788 1.00 1.89 H new ATOM 0 HB2 ARG A 16 5.459 -11.146 -8.861 1.00 2.03 H new ATOM 0 HB3 ARG A 16 4.404 -12.545 -8.847 1.00 2.03 H new ATOM 0 HG2 ARG A 16 3.034 -10.209 -10.006 1.00 2.27 H new ATOM 0 HG3 ARG A 16 4.529 -10.541 -10.857 1.00 2.27 H new ATOM 0 HD2 ARG A 16 2.238 -12.498 -10.348 1.00 2.52 H new ATOM 0 HD3 ARG A 16 2.744 -11.856 -11.898 1.00 2.52 H new ATOM 0 HE ARG A 16 5.048 -13.095 -10.958 1.00 3.05 H new ATOM 0 HH11 ARG A 16 1.674 -14.078 -11.404 1.00 3.65 H new ATOM 0 HH12 ARG A 16 2.091 -15.767 -11.711 1.00 3.65 H new ATOM 0 HH21 ARG A 16 5.527 -15.262 -11.357 1.00 4.27 H new ATOM 0 HH22 ARG A 16 4.239 -16.425 -11.684 1.00 4.27 H new ATOM 224 N LYS A 17 4.552 -8.951 -6.533 1.00 1.67 N ATOM 225 CA LYS A 17 4.860 -7.536 -6.341 1.00 1.53 C ATOM 226 C LYS A 17 5.781 -7.029 -7.447 1.00 1.51 C ATOM 227 O LYS A 17 6.731 -7.703 -7.846 1.00 1.61 O ATOM 228 CB LYS A 17 5.533 -7.310 -4.985 1.00 1.59 C ATOM 229 CG LYS A 17 6.780 -8.194 -4.872 1.00 1.98 C ATOM 230 CD LYS A 17 6.912 -8.713 -3.437 1.00 2.07 C ATOM 231 CE LYS A 17 6.288 -10.106 -3.337 1.00 2.71 C ATOM 232 NZ LYS A 17 5.925 -10.386 -1.920 1.00 3.18 N ATOM 0 H LYS A 17 4.856 -9.560 -5.774 1.00 1.67 H new ATOM 0 HA LYS A 17 3.920 -6.984 -6.375 1.00 1.53 H new ATOM 0 HB2 LYS A 17 5.808 -6.261 -4.875 1.00 1.59 H new ATOM 0 HB3 LYS A 17 4.837 -7.543 -4.179 1.00 1.59 H new ATOM 0 HG2 LYS A 17 6.710 -9.031 -5.567 1.00 1.98 H new ATOM 0 HG3 LYS A 17 7.668 -7.625 -5.147 1.00 1.98 H new ATOM 0 HD2 LYS A 17 7.962 -8.752 -3.149 1.00 2.07 H new ATOM 0 HD3 LYS A 17 6.417 -8.031 -2.746 1.00 2.07 H new ATOM 0 HE2 LYS A 17 5.402 -10.166 -3.969 1.00 2.71 H new ATOM 0 HE3 LYS A 17 6.990 -10.857 -3.699 1.00 2.71 H new ATOM 0 HZ1 LYS A 17 5.501 -11.333 -1.851 1.00 3.18 H new ATOM 0 HZ2 LYS A 17 6.779 -10.345 -1.328 1.00 3.18 H new ATOM 0 HZ3 LYS A 17 5.241 -9.675 -1.590 1.00 3.18 H new ATOM 246 N ILE A 18 5.486 -5.827 -7.932 1.00 1.40 N ATOM 247 CA ILE A 18 6.285 -5.218 -8.991 1.00 1.41 C ATOM 248 C ILE A 18 7.423 -4.392 -8.377 1.00 1.34 C ATOM 249 O ILE A 18 7.217 -3.713 -7.371 1.00 1.25 O ATOM 250 CB ILE A 18 5.401 -4.304 -9.849 1.00 1.35 C ATOM 251 CG1 ILE A 18 4.204 -5.102 -10.370 1.00 1.44 C ATOM 252 CG2 ILE A 18 6.202 -3.761 -11.033 1.00 1.42 C ATOM 253 CD1 ILE A 18 3.230 -4.159 -11.081 1.00 1.39 C ATOM 0 H ILE A 18 4.703 -5.257 -7.611 1.00 1.40 H new ATOM 0 HA ILE A 18 6.705 -6.007 -9.614 1.00 1.41 H new ATOM 0 HB ILE A 18 5.053 -3.469 -9.241 1.00 1.35 H new ATOM 0 HG12 ILE A 18 4.542 -5.878 -11.057 1.00 1.44 H new ATOM 0 HG13 ILE A 18 3.702 -5.605 -9.544 1.00 1.44 H new ATOM 0 HG21 ILE A 18 5.566 -3.113 -11.636 1.00 1.42 H new ATOM 0 HG22 ILE A 18 7.055 -3.191 -10.665 1.00 1.42 H new ATOM 0 HG23 ILE A 18 6.557 -4.591 -11.643 1.00 1.42 H new ATOM 0 HD11 ILE A 18 2.378 -4.728 -11.452 1.00 1.39 H new ATOM 0 HD12 ILE A 18 2.882 -3.400 -10.381 1.00 1.39 H new ATOM 0 HD13 ILE A 18 3.736 -3.677 -11.917 1.00 1.39 H new ATOM 265 N PRO A 19 8.638 -4.429 -8.958 1.00 1.42 N ATOM 266 CA PRO A 19 9.772 -3.659 -8.414 1.00 1.41 C ATOM 267 C PRO A 19 9.688 -2.171 -8.742 1.00 1.34 C ATOM 268 O PRO A 19 9.008 -1.761 -9.682 1.00 1.33 O ATOM 269 CB PRO A 19 10.972 -4.306 -9.089 1.00 1.55 C ATOM 270 CG PRO A 19 10.463 -4.971 -10.360 1.00 1.63 C ATOM 271 CD PRO A 19 8.963 -5.218 -10.173 1.00 1.56 C ATOM 0 HA PRO A 19 9.809 -3.688 -7.325 1.00 1.41 H new ATOM 0 HB2 PRO A 19 11.732 -3.560 -9.322 1.00 1.55 H new ATOM 0 HB3 PRO A 19 11.436 -5.039 -8.430 1.00 1.55 H new ATOM 0 HG2 PRO A 19 10.643 -4.334 -11.226 1.00 1.63 H new ATOM 0 HG3 PRO A 19 10.988 -5.909 -10.540 1.00 1.63 H new ATOM 0 HD2 PRO A 19 8.389 -4.882 -11.037 1.00 1.56 H new ATOM 0 HD3 PRO A 19 8.743 -6.277 -10.036 1.00 1.56 H new ATOM 279 N LEU A 20 10.381 -1.372 -7.939 1.00 1.32 N ATOM 280 CA LEU A 20 10.378 0.077 -8.126 1.00 1.31 C ATOM 281 C LEU A 20 11.342 0.492 -9.232 1.00 1.40 C ATOM 282 O LEU A 20 11.024 1.338 -10.067 1.00 1.43 O ATOM 283 CB LEU A 20 10.778 0.784 -6.828 1.00 1.31 C ATOM 284 CG LEU A 20 9.915 0.268 -5.671 1.00 1.26 C ATOM 285 CD1 LEU A 20 10.397 0.890 -4.359 1.00 1.32 C ATOM 286 CD2 LEU A 20 8.451 0.653 -5.910 1.00 1.19 C ATOM 0 H LEU A 20 10.949 -1.698 -7.157 1.00 1.32 H new ATOM 0 HA LEU A 20 9.366 0.368 -8.409 1.00 1.31 H new ATOM 0 HB2 LEU A 20 11.832 0.606 -6.616 1.00 1.31 H new ATOM 0 HB3 LEU A 20 10.652 1.861 -6.936 1.00 1.31 H new ATOM 0 HG LEU A 20 9.999 -0.817 -5.613 1.00 1.26 H new ATOM 0 HD11 LEU A 20 9.784 0.524 -3.536 1.00 1.32 H new ATOM 0 HD12 LEU A 20 11.438 0.615 -4.187 1.00 1.32 H new ATOM 0 HD13 LEU A 20 10.314 1.975 -4.419 1.00 1.32 H new ATOM 0 HD21 LEU A 20 7.839 0.285 -5.086 1.00 1.19 H new ATOM 0 HD22 LEU A 20 8.365 1.738 -5.970 1.00 1.19 H new ATOM 0 HD23 LEU A 20 8.106 0.210 -6.844 1.00 1.19 H new ATOM 298 N GLN A 21 12.528 -0.104 -9.220 1.00 1.48 N ATOM 299 CA GLN A 21 13.545 0.217 -10.221 1.00 1.59 C ATOM 300 C GLN A 21 13.029 -0.046 -11.634 1.00 1.61 C ATOM 301 O GLN A 21 13.441 0.609 -12.591 1.00 1.69 O ATOM 302 CB GLN A 21 14.809 -0.614 -9.989 1.00 1.68 C ATOM 303 CG GLN A 21 15.967 -0.021 -10.795 1.00 1.78 C ATOM 304 CD GLN A 21 17.282 -0.299 -10.077 1.00 1.91 C ATOM 305 OE1 GLN A 21 18.095 -1.097 -10.543 1.00 2.31 O ATOM 306 NE2 GLN A 21 17.543 0.319 -8.958 1.00 2.28 N ATOM 0 H GLN A 21 12.810 -0.806 -8.536 1.00 1.48 H new ATOM 0 HA GLN A 21 13.780 1.277 -10.120 1.00 1.59 H new ATOM 0 HB2 GLN A 21 15.059 -0.626 -8.928 1.00 1.68 H new ATOM 0 HB3 GLN A 21 14.637 -1.648 -10.287 1.00 1.68 H new ATOM 0 HG2 GLN A 21 15.988 -0.455 -11.795 1.00 1.78 H new ATOM 0 HG3 GLN A 21 15.827 1.053 -10.916 1.00 1.78 H new ATOM 0 HE21 GLN A 21 16.869 0.980 -8.572 1.00 2.28 H new ATOM 0 HE22 GLN A 21 18.421 0.141 -8.470 1.00 2.28 H new ATOM 315 N ARG A 22 12.125 -1.010 -11.754 1.00 1.58 N ATOM 316 CA ARG A 22 11.558 -1.350 -13.054 1.00 1.64 C ATOM 317 C ARG A 22 10.262 -0.576 -13.320 1.00 1.57 C ATOM 318 O ARG A 22 9.763 -0.563 -14.444 1.00 1.65 O ATOM 319 CB ARG A 22 11.260 -2.847 -13.122 1.00 1.67 C ATOM 320 CG ARG A 22 11.342 -3.320 -14.574 1.00 1.81 C ATOM 321 CD ARG A 22 12.754 -3.828 -14.867 1.00 2.19 C ATOM 322 NE ARG A 22 13.118 -4.907 -13.945 1.00 2.69 N ATOM 323 CZ ARG A 22 12.629 -6.148 -14.072 1.00 3.31 C ATOM 324 NH1 ARG A 22 11.796 -6.457 -15.037 1.00 3.61 N ATOM 325 NH2 ARG A 22 12.989 -7.069 -13.219 1.00 4.07 N ATOM 0 H ARG A 22 11.771 -1.566 -10.976 1.00 1.58 H new ATOM 0 HA ARG A 22 12.292 -1.078 -13.812 1.00 1.64 H new ATOM 0 HB2 ARG A 22 11.973 -3.398 -12.508 1.00 1.67 H new ATOM 0 HB3 ARG A 22 10.268 -3.049 -12.718 1.00 1.67 H new ATOM 0 HG2 ARG A 22 10.615 -4.113 -14.751 1.00 1.81 H new ATOM 0 HG3 ARG A 22 11.091 -2.501 -15.249 1.00 1.81 H new ATOM 0 HD2 ARG A 22 12.811 -4.187 -15.895 1.00 2.19 H new ATOM 0 HD3 ARG A 22 13.467 -3.009 -14.775 1.00 2.19 H new ATOM 0 HE ARG A 22 13.765 -4.707 -13.182 1.00 2.69 H new ATOM 0 HH11 ARG A 22 11.508 -5.746 -15.709 1.00 3.61 H new ATOM 0 HH12 ARG A 22 11.436 -7.408 -15.115 1.00 3.61 H new ATOM 0 HH21 ARG A 22 13.637 -6.841 -12.465 1.00 4.07 H new ATOM 0 HH22 ARG A 22 12.622 -8.017 -13.307 1.00 4.07 H new ATOM 339 N LEU A 23 9.717 0.061 -12.282 1.00 1.46 N ATOM 340 CA LEU A 23 8.475 0.817 -12.435 1.00 1.41 C ATOM 341 C LEU A 23 8.699 2.087 -13.249 1.00 1.51 C ATOM 342 O LEU A 23 9.753 2.717 -13.180 1.00 1.58 O ATOM 343 CB LEU A 23 7.906 1.199 -11.061 1.00 1.30 C ATOM 344 CG LEU A 23 6.772 0.241 -10.686 1.00 1.21 C ATOM 345 CD1 LEU A 23 6.374 0.461 -9.218 1.00 1.12 C ATOM 346 CD2 LEU A 23 5.565 0.507 -11.594 1.00 1.22 C ATOM 0 H LEU A 23 10.109 0.069 -11.341 1.00 1.46 H new ATOM 0 HA LEU A 23 7.767 0.178 -12.962 1.00 1.41 H new ATOM 0 HB2 LEU A 23 8.693 1.159 -10.307 1.00 1.30 H new ATOM 0 HB3 LEU A 23 7.537 2.224 -11.082 1.00 1.30 H new ATOM 0 HG LEU A 23 7.106 -0.789 -10.815 1.00 1.21 H new ATOM 0 HD11 LEU A 23 5.567 -0.222 -8.954 1.00 1.12 H new ATOM 0 HD12 LEU A 23 7.234 0.272 -8.576 1.00 1.12 H new ATOM 0 HD13 LEU A 23 6.038 1.489 -9.082 1.00 1.12 H new ATOM 0 HD21 LEU A 23 4.755 -0.173 -11.331 1.00 1.22 H new ATOM 0 HD22 LEU A 23 5.232 1.537 -11.464 1.00 1.22 H new ATOM 0 HD23 LEU A 23 5.850 0.347 -12.634 1.00 1.22 H new ATOM 358 N GLU A 24 7.675 2.454 -14.015 1.00 1.55 N ATOM 359 CA GLU A 24 7.737 3.655 -14.842 1.00 1.66 C ATOM 360 C GLU A 24 6.633 4.630 -14.439 1.00 1.63 C ATOM 361 O GLU A 24 6.853 5.837 -14.350 1.00 1.71 O ATOM 362 CB GLU A 24 7.572 3.297 -16.321 1.00 1.79 C ATOM 363 CG GLU A 24 7.869 4.528 -17.181 1.00 2.10 C ATOM 364 CD GLU A 24 8.071 4.099 -18.630 1.00 2.48 C ATOM 365 OE1 GLU A 24 8.668 3.055 -18.840 1.00 3.03 O ATOM 366 OE2 GLU A 24 7.629 4.821 -19.508 1.00 2.89 O ATOM 0 H GLU A 24 6.797 1.940 -14.080 1.00 1.55 H new ATOM 0 HA GLU A 24 8.711 4.121 -14.691 1.00 1.66 H new ATOM 0 HB2 GLU A 24 8.247 2.483 -16.587 1.00 1.79 H new ATOM 0 HB3 GLU A 24 6.558 2.944 -16.510 1.00 1.79 H new ATOM 0 HG2 GLU A 24 7.046 5.240 -17.113 1.00 2.10 H new ATOM 0 HG3 GLU A 24 8.761 5.035 -16.813 1.00 2.10 H new ATOM 373 N SER A 25 5.440 4.087 -14.195 1.00 1.54 N ATOM 374 CA SER A 25 4.298 4.910 -13.798 1.00 1.52 C ATOM 375 C SER A 25 3.079 4.025 -13.561 1.00 1.41 C ATOM 376 O SER A 25 3.008 2.902 -14.058 1.00 1.40 O ATOM 377 CB SER A 25 3.968 5.935 -14.884 1.00 1.67 C ATOM 378 OG SER A 25 3.075 6.907 -14.356 1.00 2.07 O ATOM 0 H SER A 25 5.240 3.089 -14.265 1.00 1.54 H new ATOM 0 HA SER A 25 4.559 5.436 -12.879 1.00 1.52 H new ATOM 0 HB2 SER A 25 4.881 6.416 -15.236 1.00 1.67 H new ATOM 0 HB3 SER A 25 3.517 5.439 -15.744 1.00 1.67 H new ATOM 0 HG SER A 25 2.863 7.567 -15.049 1.00 2.07 H new ATOM 384 N TYR A 26 2.116 4.539 -12.797 1.00 1.39 N ATOM 385 CA TYR A 26 0.907 3.771 -12.509 1.00 1.30 C ATOM 386 C TYR A 26 -0.342 4.533 -12.969 1.00 1.36 C ATOM 387 O TYR A 26 -0.317 5.753 -13.130 1.00 1.44 O ATOM 388 CB TYR A 26 0.829 3.435 -11.001 1.00 1.15 C ATOM 389 CG TYR A 26 0.326 4.611 -10.182 1.00 1.13 C ATOM 390 CD1 TYR A 26 -1.046 4.767 -9.952 1.00 1.74 C ATOM 391 CD2 TYR A 26 1.234 5.537 -9.655 1.00 1.57 C ATOM 392 CE1 TYR A 26 -1.510 5.847 -9.193 1.00 1.73 C ATOM 393 CE2 TYR A 26 0.769 6.618 -8.897 1.00 1.62 C ATOM 394 CZ TYR A 26 -0.603 6.773 -8.666 1.00 1.19 C ATOM 395 OH TYR A 26 -1.060 7.839 -7.918 1.00 1.28 O ATOM 0 H TYR A 26 2.147 5.466 -12.374 1.00 1.39 H new ATOM 0 HA TYR A 26 0.950 2.834 -13.065 1.00 1.30 H new ATOM 0 HB2 TYR A 26 0.168 2.581 -10.853 1.00 1.15 H new ATOM 0 HB3 TYR A 26 1.816 3.140 -10.644 1.00 1.15 H new ATOM 0 HD1 TYR A 26 -1.746 4.054 -10.360 1.00 1.74 H new ATOM 0 HD2 TYR A 26 2.292 5.417 -9.833 1.00 1.57 H new ATOM 0 HE1 TYR A 26 -2.568 5.966 -9.014 1.00 1.73 H new ATOM 0 HE2 TYR A 26 1.469 7.333 -8.490 1.00 1.62 H new ATOM 0 HH TYR A 26 -0.737 7.755 -6.997 1.00 1.28 H new ATOM 405 N ARG A 27 -1.426 3.795 -13.175 1.00 1.34 N ATOM 406 CA ARG A 27 -2.678 4.404 -13.615 1.00 1.42 C ATOM 407 C ARG A 27 -3.855 3.825 -12.836 1.00 1.32 C ATOM 408 O ARG A 27 -4.230 2.666 -13.020 1.00 1.29 O ATOM 409 CB ARG A 27 -2.898 4.161 -15.109 1.00 1.57 C ATOM 410 CG ARG A 27 -2.171 5.239 -15.913 1.00 1.91 C ATOM 411 CD ARG A 27 -2.590 5.153 -17.381 1.00 2.15 C ATOM 412 NE ARG A 27 -1.534 5.677 -18.251 1.00 2.51 N ATOM 413 CZ ARG A 27 -0.396 5.006 -18.477 1.00 2.96 C ATOM 414 NH1 ARG A 27 -0.176 3.835 -17.927 1.00 3.26 N ATOM 415 NH2 ARG A 27 0.509 5.525 -19.260 1.00 3.60 N ATOM 0 H ARG A 27 -1.466 2.784 -13.046 1.00 1.34 H new ATOM 0 HA ARG A 27 -2.613 5.476 -13.430 1.00 1.42 H new ATOM 0 HB2 ARG A 27 -2.528 3.174 -15.386 1.00 1.57 H new ATOM 0 HB3 ARG A 27 -3.964 4.178 -15.338 1.00 1.57 H new ATOM 0 HG2 ARG A 27 -2.407 6.226 -15.514 1.00 1.91 H new ATOM 0 HG3 ARG A 27 -1.093 5.108 -15.824 1.00 1.91 H new ATOM 0 HD2 ARG A 27 -2.804 4.117 -17.643 1.00 2.15 H new ATOM 0 HD3 ARG A 27 -3.510 5.717 -17.536 1.00 2.15 H new ATOM 0 HE ARG A 27 -1.669 6.583 -18.700 1.00 2.51 H new ATOM 0 HH11 ARG A 27 -0.878 3.419 -17.315 1.00 3.26 H new ATOM 0 HH12 ARG A 27 0.697 3.341 -18.112 1.00 3.26 H new ATOM 0 HH21 ARG A 27 0.347 6.434 -19.694 1.00 3.60 H new ATOM 0 HH22 ARG A 27 1.378 5.022 -19.438 1.00 3.60 H new ATOM 429 N ARG A 28 -4.431 4.644 -11.961 1.00 1.31 N ATOM 430 CA ARG A 28 -5.566 4.205 -11.154 1.00 1.25 C ATOM 431 C ARG A 28 -6.875 4.430 -11.904 1.00 1.35 C ATOM 432 O ARG A 28 -6.997 5.354 -12.707 1.00 1.48 O ATOM 433 CB ARG A 28 -5.611 4.970 -9.829 1.00 1.26 C ATOM 434 CG ARG A 28 -6.675 4.357 -8.917 1.00 1.25 C ATOM 435 CD ARG A 28 -6.315 4.628 -7.456 1.00 1.52 C ATOM 436 NE ARG A 28 -6.362 6.065 -7.171 1.00 1.69 N ATOM 437 CZ ARG A 28 -7.519 6.732 -7.056 1.00 2.01 C ATOM 438 NH1 ARG A 28 -8.673 6.121 -7.195 1.00 2.51 N ATOM 439 NH2 ARG A 28 -7.499 8.012 -6.802 1.00 2.49 N ATOM 0 H ARG A 28 -4.135 5.606 -11.793 1.00 1.31 H new ATOM 0 HA ARG A 28 -5.442 3.141 -10.953 1.00 1.25 H new ATOM 0 HB2 ARG A 28 -4.636 4.933 -9.343 1.00 1.26 H new ATOM 0 HB3 ARG A 28 -5.836 6.021 -10.012 1.00 1.26 H new ATOM 0 HG2 ARG A 28 -7.653 4.781 -9.146 1.00 1.25 H new ATOM 0 HG3 ARG A 28 -6.744 3.283 -9.092 1.00 1.25 H new ATOM 0 HD2 ARG A 28 -7.007 4.099 -6.801 1.00 1.52 H new ATOM 0 HD3 ARG A 28 -5.318 4.242 -7.244 1.00 1.52 H new ATOM 0 HE ARG A 28 -5.486 6.574 -7.056 1.00 1.69 H new ATOM 0 HH11 ARG A 28 -8.700 5.121 -7.394 1.00 2.51 H new ATOM 0 HH12 ARG A 28 -9.542 6.646 -7.104 1.00 2.51 H new ATOM 0 HH21 ARG A 28 -6.608 8.496 -6.693 1.00 2.49 H new ATOM 0 HH22 ARG A 28 -8.374 8.528 -6.713 1.00 2.49 H new ATOM 453 N ILE A 29 -7.852 3.573 -11.627 1.00 1.33 N ATOM 454 CA ILE A 29 -9.155 3.677 -12.275 1.00 1.45 C ATOM 455 C ILE A 29 -10.235 3.984 -11.241 1.00 1.43 C ATOM 456 O ILE A 29 -10.097 3.656 -10.063 1.00 1.36 O ATOM 457 CB ILE A 29 -9.503 2.368 -12.988 1.00 1.51 C ATOM 458 CG1 ILE A 29 -8.355 1.971 -13.920 1.00 1.57 C ATOM 459 CG2 ILE A 29 -10.778 2.557 -13.809 1.00 1.67 C ATOM 460 CD1 ILE A 29 -8.548 0.525 -14.380 1.00 1.70 C ATOM 0 H ILE A 29 -7.768 2.803 -10.963 1.00 1.33 H new ATOM 0 HA ILE A 29 -9.108 4.485 -13.005 1.00 1.45 H new ATOM 0 HB ILE A 29 -9.659 1.584 -12.247 1.00 1.51 H new ATOM 0 HG12 ILE A 29 -8.325 2.637 -14.782 1.00 1.57 H new ATOM 0 HG13 ILE A 29 -7.401 2.075 -13.404 1.00 1.57 H new ATOM 0 HG21 ILE A 29 -11.025 1.625 -14.317 1.00 1.67 H new ATOM 0 HG22 ILE A 29 -11.598 2.839 -13.148 1.00 1.67 H new ATOM 0 HG23 ILE A 29 -10.621 3.342 -14.549 1.00 1.67 H new ATOM 0 HD11 ILE A 29 -7.731 0.242 -15.044 1.00 1.70 H new ATOM 0 HD12 ILE A 29 -8.556 -0.135 -13.512 1.00 1.70 H new ATOM 0 HD13 ILE A 29 -9.495 0.436 -14.912 1.00 1.70 H new ATOM 472 N THR A 30 -11.312 4.617 -11.697 1.00 1.59 N ATOM 473 CA THR A 30 -12.414 4.965 -10.803 1.00 1.64 C ATOM 474 C THR A 30 -13.663 5.312 -11.608 1.00 1.87 C ATOM 475 O THR A 30 -14.453 6.172 -11.216 1.00 2.31 O ATOM 476 CB THR A 30 -12.035 6.163 -9.928 1.00 1.74 C ATOM 477 OG1 THR A 30 -10.720 5.982 -9.421 1.00 2.30 O ATOM 478 CG2 THR A 30 -13.021 6.278 -8.764 1.00 2.22 C ATOM 0 H THR A 30 -11.446 4.897 -12.669 1.00 1.59 H new ATOM 0 HA THR A 30 -12.619 4.103 -10.168 1.00 1.64 H new ATOM 0 HB THR A 30 -12.071 7.075 -10.525 1.00 1.74 H new ATOM 0 HG1 THR A 30 -10.589 5.041 -9.180 1.00 2.30 H new ATOM 0 HG21 THR A 30 -12.751 7.131 -8.141 1.00 2.22 H new ATOM 0 HG22 THR A 30 -14.029 6.418 -9.154 1.00 2.22 H new ATOM 0 HG23 THR A 30 -12.986 5.367 -8.166 1.00 2.22 H new ATOM 486 N SER A 31 -13.834 4.631 -12.738 1.00 2.05 N ATOM 487 CA SER A 31 -14.991 4.873 -13.595 1.00 2.29 C ATOM 488 C SER A 31 -16.285 4.570 -12.847 1.00 2.24 C ATOM 489 O SER A 31 -16.385 3.578 -12.124 1.00 2.70 O ATOM 490 CB SER A 31 -14.924 3.996 -14.846 1.00 3.07 C ATOM 491 OG SER A 31 -16.063 4.249 -15.659 1.00 3.47 O ATOM 0 H SER A 31 -13.193 3.914 -13.079 1.00 2.05 H new ATOM 0 HA SER A 31 -14.977 5.923 -13.886 1.00 2.29 H new ATOM 0 HB2 SER A 31 -14.011 4.207 -15.403 1.00 3.07 H new ATOM 0 HB3 SER A 31 -14.890 2.943 -14.565 1.00 3.07 H new ATOM 0 HG SER A 31 -16.022 3.690 -16.463 1.00 3.47 H new ATOM 497 N GLY A 32 -17.277 5.439 -13.027 1.00 2.23 N ATOM 498 CA GLY A 32 -18.565 5.258 -12.364 1.00 2.54 C ATOM 499 C GLY A 32 -19.255 3.992 -12.860 1.00 2.44 C ATOM 500 O GLY A 32 -19.936 3.302 -12.102 1.00 2.68 O ATOM 0 H GLY A 32 -17.215 6.267 -13.620 1.00 2.23 H new ATOM 0 HA2 GLY A 32 -18.419 5.199 -11.285 1.00 2.54 H new ATOM 0 HA3 GLY A 32 -19.201 6.123 -12.553 1.00 2.54 H new ATOM 504 N LYS A 33 -19.067 3.695 -14.142 1.00 2.37 N ATOM 505 CA LYS A 33 -19.674 2.506 -14.736 1.00 2.49 C ATOM 506 C LYS A 33 -18.974 1.241 -14.244 1.00 2.30 C ATOM 507 O LYS A 33 -19.581 0.173 -14.160 1.00 2.48 O ATOM 508 CB LYS A 33 -19.585 2.563 -16.263 1.00 2.87 C ATOM 509 CG LYS A 33 -20.809 1.875 -16.872 1.00 3.62 C ATOM 510 CD LYS A 33 -20.573 1.638 -18.365 1.00 4.07 C ATOM 511 CE LYS A 33 -20.709 2.961 -19.120 1.00 4.74 C ATOM 512 NZ LYS A 33 -22.141 3.193 -19.461 1.00 5.35 N ATOM 0 H LYS A 33 -18.506 4.254 -14.785 1.00 2.37 H new ATOM 0 HA LYS A 33 -20.721 2.481 -14.434 1.00 2.49 H new ATOM 0 HB2 LYS A 33 -19.534 3.599 -16.596 1.00 2.87 H new ATOM 0 HB3 LYS A 33 -18.673 2.073 -16.603 1.00 2.87 H new ATOM 0 HG2 LYS A 33 -20.995 0.927 -16.368 1.00 3.62 H new ATOM 0 HG3 LYS A 33 -21.696 2.492 -16.727 1.00 3.62 H new ATOM 0 HD2 LYS A 33 -19.581 1.217 -18.525 1.00 4.07 H new ATOM 0 HD3 LYS A 33 -21.292 0.914 -18.747 1.00 4.07 H new ATOM 0 HE2 LYS A 33 -20.332 3.781 -18.509 1.00 4.74 H new ATOM 0 HE3 LYS A 33 -20.107 2.937 -20.028 1.00 4.74 H new ATOM 0 HZ1 LYS A 33 -22.234 4.093 -19.974 1.00 5.35 H new ATOM 0 HZ2 LYS A 33 -22.486 2.415 -20.059 1.00 5.35 H new ATOM 0 HZ3 LYS A 33 -22.704 3.233 -18.587 1.00 5.35 H new ATOM 526 N CYS A 34 -17.688 1.370 -13.921 1.00 2.10 N ATOM 527 CA CYS A 34 -16.912 0.228 -13.439 1.00 1.97 C ATOM 528 C CYS A 34 -17.543 -0.352 -12.165 1.00 2.00 C ATOM 529 O CYS A 34 -18.142 0.381 -11.379 1.00 2.06 O ATOM 530 CB CYS A 34 -15.468 0.654 -13.132 1.00 1.79 C ATOM 531 SG CYS A 34 -14.393 0.253 -14.534 1.00 1.82 S ATOM 0 H CYS A 34 -17.166 2.244 -13.983 1.00 2.10 H new ATOM 0 HA CYS A 34 -16.910 -0.532 -14.221 1.00 1.97 H new ATOM 0 HB2 CYS A 34 -15.431 1.724 -12.929 1.00 1.79 H new ATOM 0 HB3 CYS A 34 -15.113 0.147 -12.235 1.00 1.79 H new ATOM 0 HG CYS A 34 -13.175 0.619 -14.265 1.00 1.82 H new ATOM 536 N PRO A 35 -17.417 -1.673 -11.941 1.00 2.03 N ATOM 537 CA PRO A 35 -17.987 -2.316 -10.744 1.00 2.12 C ATOM 538 C PRO A 35 -17.081 -2.186 -9.522 1.00 1.98 C ATOM 539 O PRO A 35 -17.550 -2.145 -8.383 1.00 2.08 O ATOM 540 CB PRO A 35 -18.098 -3.772 -11.179 1.00 2.27 C ATOM 541 CG PRO A 35 -17.078 -3.984 -12.294 1.00 2.22 C ATOM 542 CD PRO A 35 -16.708 -2.605 -12.849 1.00 2.06 C ATOM 0 HA PRO A 35 -18.930 -1.865 -10.435 1.00 2.12 H new ATOM 0 HB2 PRO A 35 -17.899 -4.441 -10.342 1.00 2.27 H new ATOM 0 HB3 PRO A 35 -19.106 -3.994 -11.531 1.00 2.27 H new ATOM 0 HG2 PRO A 35 -16.193 -4.493 -11.912 1.00 2.22 H new ATOM 0 HG3 PRO A 35 -17.495 -4.614 -13.080 1.00 2.22 H new ATOM 0 HD2 PRO A 35 -15.631 -2.441 -12.834 1.00 2.06 H new ATOM 0 HD3 PRO A 35 -17.034 -2.486 -13.882 1.00 2.06 H new ATOM 550 N GLN A 36 -15.778 -2.123 -9.773 1.00 1.80 N ATOM 551 CA GLN A 36 -14.806 -1.999 -8.689 1.00 1.69 C ATOM 552 C GLN A 36 -13.606 -1.174 -9.143 1.00 1.54 C ATOM 553 O GLN A 36 -13.182 -1.248 -10.296 1.00 1.55 O ATOM 554 CB GLN A 36 -14.321 -3.381 -8.243 1.00 1.77 C ATOM 555 CG GLN A 36 -13.801 -4.160 -9.455 1.00 1.97 C ATOM 556 CD GLN A 36 -12.592 -4.995 -9.045 1.00 2.66 C ATOM 557 OE1 GLN A 36 -12.741 -6.068 -8.460 1.00 3.13 O ATOM 558 NE2 GLN A 36 -11.392 -4.563 -9.322 1.00 3.28 N ATOM 0 H GLN A 36 -15.371 -2.155 -10.708 1.00 1.80 H new ATOM 0 HA GLN A 36 -15.296 -1.500 -7.853 1.00 1.69 H new ATOM 0 HB2 GLN A 36 -13.531 -3.278 -7.499 1.00 1.77 H new ATOM 0 HB3 GLN A 36 -15.136 -3.928 -7.769 1.00 1.77 H new ATOM 0 HG2 GLN A 36 -14.586 -4.806 -9.849 1.00 1.97 H new ATOM 0 HG3 GLN A 36 -13.526 -3.470 -10.253 1.00 1.97 H new ATOM 0 HE21 GLN A 36 -11.269 -3.674 -9.807 1.00 3.28 H new ATOM 0 HE22 GLN A 36 -10.577 -5.114 -9.054 1.00 3.28 H new ATOM 567 N LYS A 37 -13.062 -0.385 -8.219 1.00 1.47 N ATOM 568 CA LYS A 37 -11.908 0.453 -8.531 1.00 1.36 C ATOM 569 C LYS A 37 -10.612 -0.306 -8.260 1.00 1.24 C ATOM 570 O LYS A 37 -10.513 -1.075 -7.304 1.00 1.26 O ATOM 571 CB LYS A 37 -11.925 1.726 -7.682 1.00 1.41 C ATOM 572 CG LYS A 37 -13.063 2.639 -8.147 1.00 2.00 C ATOM 573 CD LYS A 37 -14.289 2.426 -7.256 1.00 2.27 C ATOM 574 CE LYS A 37 -14.202 3.351 -6.041 1.00 2.94 C ATOM 575 NZ LYS A 37 -14.979 2.763 -4.913 1.00 3.31 N ATOM 0 H LYS A 37 -13.397 -0.309 -7.259 1.00 1.47 H new ATOM 0 HA LYS A 37 -11.961 0.720 -9.586 1.00 1.36 H new ATOM 0 HB2 LYS A 37 -12.056 1.472 -6.630 1.00 1.41 H new ATOM 0 HB3 LYS A 37 -10.970 2.245 -7.768 1.00 1.41 H new ATOM 0 HG2 LYS A 37 -12.747 3.681 -8.105 1.00 2.00 H new ATOM 0 HG3 LYS A 37 -13.314 2.424 -9.186 1.00 2.00 H new ATOM 0 HD2 LYS A 37 -15.200 2.631 -7.818 1.00 2.27 H new ATOM 0 HD3 LYS A 37 -14.341 1.386 -6.932 1.00 2.27 H new ATOM 0 HE2 LYS A 37 -13.161 3.487 -5.748 1.00 2.94 H new ATOM 0 HE3 LYS A 37 -14.594 4.337 -6.292 1.00 2.94 H new ATOM 0 HZ1 LYS A 37 -14.920 3.391 -4.086 1.00 3.31 H new ATOM 0 HZ2 LYS A 37 -15.974 2.655 -5.196 1.00 3.31 H new ATOM 0 HZ3 LYS A 37 -14.586 1.832 -4.669 1.00 3.31 H new ATOM 589 N ALA A 38 -9.618 -0.078 -9.115 1.00 1.19 N ATOM 590 CA ALA A 38 -8.327 -0.744 -8.962 1.00 1.12 C ATOM 591 C ALA A 38 -7.211 0.122 -9.537 1.00 1.08 C ATOM 592 O ALA A 38 -7.448 1.240 -9.997 1.00 1.13 O ATOM 593 CB ALA A 38 -8.331 -2.093 -9.681 1.00 1.22 C ATOM 0 H ALA A 38 -9.680 0.555 -9.912 1.00 1.19 H new ATOM 0 HA ALA A 38 -8.154 -0.902 -7.897 1.00 1.12 H new ATOM 0 HB1 ALA A 38 -7.361 -2.575 -9.556 1.00 1.22 H new ATOM 0 HB2 ALA A 38 -9.109 -2.729 -9.258 1.00 1.22 H new ATOM 0 HB3 ALA A 38 -8.526 -1.939 -10.742 1.00 1.22 H new ATOM 599 N VAL A 39 -5.991 -0.404 -9.505 1.00 1.06 N ATOM 600 CA VAL A 39 -4.842 0.331 -10.028 1.00 1.05 C ATOM 601 C VAL A 39 -4.084 -0.513 -11.047 1.00 1.10 C ATOM 602 O VAL A 39 -4.170 -1.741 -11.053 1.00 1.14 O ATOM 603 CB VAL A 39 -3.888 0.719 -8.890 1.00 0.95 C ATOM 604 CG1 VAL A 39 -2.740 1.576 -9.437 1.00 0.89 C ATOM 605 CG2 VAL A 39 -4.650 1.522 -7.838 1.00 0.98 C ATOM 0 H VAL A 39 -5.772 -1.326 -9.127 1.00 1.06 H new ATOM 0 HA VAL A 39 -5.215 1.234 -10.512 1.00 1.05 H new ATOM 0 HB VAL A 39 -3.482 -0.189 -8.443 1.00 0.95 H new ATOM 0 HG11 VAL A 39 -2.068 1.847 -8.623 1.00 0.89 H new ATOM 0 HG12 VAL A 39 -2.190 1.010 -10.189 1.00 0.89 H new ATOM 0 HG13 VAL A 39 -3.145 2.481 -9.889 1.00 0.89 H new ATOM 0 HG21 VAL A 39 -3.973 1.798 -7.030 1.00 0.98 H new ATOM 0 HG22 VAL A 39 -5.057 2.424 -8.294 1.00 0.98 H new ATOM 0 HG23 VAL A 39 -5.465 0.918 -7.439 1.00 0.98 H new ATOM 615 N ILE A 40 -3.329 0.170 -11.898 1.00 1.16 N ATOM 616 CA ILE A 40 -2.533 -0.504 -12.918 1.00 1.25 C ATOM 617 C ILE A 40 -1.108 0.029 -12.884 1.00 1.21 C ATOM 618 O ILE A 40 -0.884 1.239 -12.877 1.00 1.20 O ATOM 619 CB ILE A 40 -3.120 -0.275 -14.313 1.00 1.40 C ATOM 620 CG1 ILE A 40 -4.608 -0.636 -14.306 1.00 1.45 C ATOM 621 CG2 ILE A 40 -2.387 -1.160 -15.323 1.00 1.53 C ATOM 622 CD1 ILE A 40 -5.233 -0.255 -15.650 1.00 1.73 C ATOM 0 H ILE A 40 -3.250 1.187 -11.903 1.00 1.16 H new ATOM 0 HA ILE A 40 -2.541 -1.573 -12.707 1.00 1.25 H new ATOM 0 HB ILE A 40 -3.001 0.772 -14.591 1.00 1.40 H new ATOM 0 HG12 ILE A 40 -4.733 -1.703 -14.124 1.00 1.45 H new ATOM 0 HG13 ILE A 40 -5.116 -0.113 -13.496 1.00 1.45 H new ATOM 0 HG21 ILE A 40 -2.803 -0.999 -16.317 1.00 1.53 H new ATOM 0 HG22 ILE A 40 -1.327 -0.906 -15.328 1.00 1.53 H new ATOM 0 HG23 ILE A 40 -2.508 -2.207 -15.044 1.00 1.53 H new ATOM 0 HD11 ILE A 40 -6.292 -0.512 -15.645 1.00 1.73 H new ATOM 0 HD12 ILE A 40 -5.121 0.817 -15.813 1.00 1.73 H new ATOM 0 HD13 ILE A 40 -4.732 -0.798 -16.451 1.00 1.73 H new ATOM 634 N PHE A 41 -0.143 -0.882 -12.846 1.00 1.24 N ATOM 635 CA PHE A 41 1.258 -0.479 -12.794 1.00 1.23 C ATOM 636 C PHE A 41 1.958 -0.760 -14.115 1.00 1.38 C ATOM 637 O PHE A 41 1.644 -1.721 -14.815 1.00 1.49 O ATOM 638 CB PHE A 41 1.986 -1.232 -11.682 1.00 1.17 C ATOM 639 CG PHE A 41 1.598 -0.649 -10.346 1.00 1.03 C ATOM 640 CD1 PHE A 41 1.875 0.692 -10.067 1.00 1.01 C ATOM 641 CD2 PHE A 41 0.960 -1.447 -9.390 1.00 0.96 C ATOM 642 CE1 PHE A 41 1.516 1.238 -8.832 1.00 0.93 C ATOM 643 CE2 PHE A 41 0.601 -0.902 -8.152 1.00 0.87 C ATOM 644 CZ PHE A 41 0.879 0.443 -7.873 1.00 0.85 C ATOM 0 H PHE A 41 -0.300 -1.890 -12.850 1.00 1.24 H new ATOM 0 HA PHE A 41 1.285 0.593 -12.596 1.00 1.23 H new ATOM 0 HB2 PHE A 41 1.731 -2.291 -11.717 1.00 1.17 H new ATOM 0 HB3 PHE A 41 3.064 -1.159 -11.824 1.00 1.17 H new ATOM 0 HD1 PHE A 41 2.367 1.307 -10.806 1.00 1.01 H new ATOM 0 HD2 PHE A 41 0.745 -2.483 -9.607 1.00 0.96 H new ATOM 0 HE1 PHE A 41 1.730 2.275 -8.617 1.00 0.93 H new ATOM 0 HE2 PHE A 41 0.110 -1.517 -7.412 1.00 0.87 H new ATOM 0 HZ PHE A 41 0.602 0.865 -6.919 1.00 0.85 H new ATOM 654 N LYS A 42 2.924 0.091 -14.436 1.00 1.40 N ATOM 655 CA LYS A 42 3.688 -0.065 -15.666 1.00 1.55 C ATOM 656 C LYS A 42 5.174 -0.089 -15.347 1.00 1.55 C ATOM 657 O LYS A 42 5.660 0.666 -14.506 1.00 1.50 O ATOM 658 CB LYS A 42 3.396 1.080 -16.638 1.00 1.64 C ATOM 659 CG LYS A 42 4.092 0.819 -17.977 1.00 2.00 C ATOM 660 CD LYS A 42 4.408 2.153 -18.656 1.00 2.06 C ATOM 661 CE LYS A 42 5.311 1.909 -19.867 1.00 2.75 C ATOM 662 NZ LYS A 42 4.472 1.594 -21.056 1.00 2.95 N ATOM 0 H LYS A 42 3.196 0.892 -13.865 1.00 1.40 H new ATOM 0 HA LYS A 42 3.395 -1.004 -16.135 1.00 1.55 H new ATOM 0 HB2 LYS A 42 2.321 1.174 -16.790 1.00 1.64 H new ATOM 0 HB3 LYS A 42 3.742 2.024 -16.216 1.00 1.64 H new ATOM 0 HG2 LYS A 42 5.010 0.253 -17.818 1.00 2.00 H new ATOM 0 HG3 LYS A 42 3.452 0.214 -18.620 1.00 2.00 H new ATOM 0 HD2 LYS A 42 3.485 2.641 -18.970 1.00 2.06 H new ATOM 0 HD3 LYS A 42 4.900 2.824 -17.952 1.00 2.06 H new ATOM 0 HE2 LYS A 42 5.921 2.791 -20.063 1.00 2.75 H new ATOM 0 HE3 LYS A 42 5.996 1.086 -19.663 1.00 2.75 H new ATOM 0 HZ1 LYS A 42 4.998 1.824 -21.923 1.00 2.95 H new ATOM 0 HZ2 LYS A 42 4.233 0.582 -21.054 1.00 2.95 H new ATOM 0 HZ3 LYS A 42 3.598 2.156 -21.023 1.00 2.95 H new ATOM 676 N THR A 43 5.885 -0.971 -16.030 1.00 1.64 N ATOM 677 CA THR A 43 7.322 -1.102 -15.818 1.00 1.67 C ATOM 678 C THR A 43 8.079 -0.335 -16.902 1.00 1.80 C ATOM 679 O THR A 43 7.497 0.470 -17.629 1.00 1.84 O ATOM 680 CB THR A 43 7.738 -2.578 -15.850 1.00 1.74 C ATOM 681 OG1 THR A 43 7.620 -3.072 -17.177 1.00 1.89 O ATOM 682 CG2 THR A 43 6.835 -3.392 -14.921 1.00 1.67 C ATOM 0 H THR A 43 5.498 -1.603 -16.731 1.00 1.64 H new ATOM 0 HA THR A 43 7.567 -0.688 -14.840 1.00 1.67 H new ATOM 0 HB THR A 43 8.771 -2.668 -15.515 1.00 1.74 H new ATOM 0 HG1 THR A 43 7.887 -4.015 -17.200 1.00 1.89 H new ATOM 0 HG21 THR A 43 7.135 -4.440 -14.948 1.00 1.67 H new ATOM 0 HG22 THR A 43 6.926 -3.014 -13.903 1.00 1.67 H new ATOM 0 HG23 THR A 43 5.800 -3.303 -15.250 1.00 1.67 H new ATOM 690 N LYS A 44 9.383 -0.590 -17.007 1.00 1.88 N ATOM 691 CA LYS A 44 10.199 0.086 -18.011 1.00 2.01 C ATOM 692 C LYS A 44 10.389 -0.802 -19.240 1.00 2.17 C ATOM 693 O LYS A 44 11.407 -0.723 -19.927 1.00 2.32 O ATOM 694 CB LYS A 44 11.572 0.438 -17.435 1.00 2.03 C ATOM 695 CG LYS A 44 11.471 1.739 -16.636 1.00 2.23 C ATOM 696 CD LYS A 44 11.567 2.932 -17.588 1.00 2.47 C ATOM 697 CE LYS A 44 13.031 3.173 -17.960 1.00 2.77 C ATOM 698 NZ LYS A 44 13.105 4.157 -19.077 1.00 3.19 N ATOM 0 H LYS A 44 9.890 -1.250 -16.418 1.00 1.88 H new ATOM 0 HA LYS A 44 9.680 0.999 -18.303 1.00 2.01 H new ATOM 0 HB2 LYS A 44 11.927 -0.369 -16.794 1.00 2.03 H new ATOM 0 HB3 LYS A 44 12.299 0.548 -18.240 1.00 2.03 H new ATOM 0 HG2 LYS A 44 10.528 1.771 -16.090 1.00 2.23 H new ATOM 0 HG3 LYS A 44 12.269 1.786 -15.895 1.00 2.23 H new ATOM 0 HD2 LYS A 44 10.979 2.742 -18.486 1.00 2.47 H new ATOM 0 HD3 LYS A 44 11.150 3.822 -17.116 1.00 2.47 H new ATOM 0 HE2 LYS A 44 13.580 3.546 -17.096 1.00 2.77 H new ATOM 0 HE3 LYS A 44 13.501 2.235 -18.256 1.00 2.77 H new ATOM 0 HZ1 LYS A 44 14.100 4.321 -19.330 1.00 3.19 H new ATOM 0 HZ2 LYS A 44 12.595 3.784 -19.903 1.00 3.19 H new ATOM 0 HZ3 LYS A 44 12.671 5.054 -18.779 1.00 3.19 H new ATOM 712 N LEU A 45 9.396 -1.647 -19.510 1.00 2.17 N ATOM 713 CA LEU A 45 9.461 -2.545 -20.659 1.00 2.34 C ATOM 714 C LEU A 45 8.234 -2.372 -21.558 1.00 2.39 C ATOM 715 O LEU A 45 7.891 -3.264 -22.333 1.00 2.52 O ATOM 716 CB LEU A 45 9.526 -3.994 -20.182 1.00 2.37 C ATOM 717 CG LEU A 45 10.986 -4.440 -20.082 1.00 2.46 C ATOM 718 CD1 LEU A 45 11.084 -5.673 -19.184 1.00 2.44 C ATOM 719 CD2 LEU A 45 11.509 -4.783 -21.479 1.00 2.68 C ATOM 0 H LEU A 45 8.545 -1.728 -18.954 1.00 2.17 H new ATOM 0 HA LEU A 45 10.356 -2.299 -21.230 1.00 2.34 H new ATOM 0 HB2 LEU A 45 9.039 -4.089 -19.211 1.00 2.37 H new ATOM 0 HB3 LEU A 45 8.985 -4.639 -20.874 1.00 2.37 H new ATOM 0 HG LEU A 45 11.584 -3.634 -19.656 1.00 2.46 H new ATOM 0 HD11 LEU A 45 12.125 -5.990 -19.113 1.00 2.44 H new ATOM 0 HD12 LEU A 45 10.711 -5.429 -18.189 1.00 2.44 H new ATOM 0 HD13 LEU A 45 10.487 -6.480 -19.608 1.00 2.44 H new ATOM 0 HD21 LEU A 45 12.549 -5.101 -21.410 1.00 2.68 H new ATOM 0 HD22 LEU A 45 10.911 -5.589 -21.904 1.00 2.68 H new ATOM 0 HD23 LEU A 45 11.440 -3.904 -22.119 1.00 2.68 H new ATOM 731 N ALA A 46 7.576 -1.217 -21.450 1.00 2.31 N ATOM 732 CA ALA A 46 6.390 -0.946 -22.261 1.00 2.37 C ATOM 733 C ALA A 46 5.291 -1.964 -21.963 1.00 2.36 C ATOM 734 O ALA A 46 4.555 -2.386 -22.856 1.00 2.48 O ATOM 735 CB ALA A 46 6.735 -1.000 -23.752 1.00 2.57 C ATOM 0 H ALA A 46 7.841 -0.463 -20.817 1.00 2.31 H new ATOM 0 HA ALA A 46 6.033 0.053 -22.009 1.00 2.37 H new ATOM 0 HB1 ALA A 46 5.840 -0.796 -24.340 1.00 2.57 H new ATOM 0 HB2 ALA A 46 7.495 -0.252 -23.977 1.00 2.57 H new ATOM 0 HB3 ALA A 46 7.115 -1.991 -24.002 1.00 2.57 H new ATOM 741 N LYS A 47 5.187 -2.352 -20.695 1.00 2.22 N ATOM 742 CA LYS A 47 4.172 -3.320 -20.286 1.00 2.20 C ATOM 743 C LYS A 47 3.376 -2.788 -19.099 1.00 2.02 C ATOM 744 O LYS A 47 3.883 -2.010 -18.291 1.00 1.89 O ATOM 745 CB LYS A 47 4.824 -4.648 -19.896 1.00 2.26 C ATOM 746 CG LYS A 47 3.740 -5.706 -19.673 1.00 2.67 C ATOM 747 CD LYS A 47 4.288 -7.084 -20.045 1.00 2.87 C ATOM 748 CE LYS A 47 4.217 -7.269 -21.563 1.00 3.20 C ATOM 749 NZ LYS A 47 5.188 -8.320 -21.981 1.00 3.49 N ATOM 0 H LYS A 47 5.785 -2.016 -19.940 1.00 2.22 H new ATOM 0 HA LYS A 47 3.501 -3.481 -21.130 1.00 2.20 H new ATOM 0 HB2 LYS A 47 5.508 -4.973 -20.680 1.00 2.26 H new ATOM 0 HB3 LYS A 47 5.415 -4.522 -18.989 1.00 2.26 H new ATOM 0 HG2 LYS A 47 3.419 -5.700 -18.631 1.00 2.67 H new ATOM 0 HG3 LYS A 47 2.863 -5.476 -20.278 1.00 2.67 H new ATOM 0 HD2 LYS A 47 5.319 -7.181 -19.704 1.00 2.87 H new ATOM 0 HD3 LYS A 47 3.712 -7.863 -19.546 1.00 2.87 H new ATOM 0 HE2 LYS A 47 3.207 -7.553 -21.859 1.00 3.20 H new ATOM 0 HE3 LYS A 47 4.443 -6.329 -22.066 1.00 3.20 H new ATOM 0 HZ1 LYS A 47 5.140 -8.446 -23.012 1.00 3.49 H new ATOM 0 HZ2 LYS A 47 6.150 -8.031 -21.712 1.00 3.49 H new ATOM 0 HZ3 LYS A 47 4.952 -9.217 -21.511 1.00 3.49 H new ATOM 763 N ASP A 48 2.122 -3.221 -19.002 1.00 2.03 N ATOM 764 CA ASP A 48 1.259 -2.785 -17.907 1.00 1.88 C ATOM 765 C ASP A 48 0.704 -3.990 -17.157 1.00 1.86 C ATOM 766 O ASP A 48 0.475 -5.051 -17.737 1.00 2.00 O ATOM 767 CB ASP A 48 0.092 -1.947 -18.436 1.00 1.92 C ATOM 768 CG ASP A 48 0.628 -0.820 -19.313 1.00 1.98 C ATOM 769 OD1 ASP A 48 1.086 -1.113 -20.405 1.00 2.28 O ATOM 770 OD2 ASP A 48 0.574 0.319 -18.878 1.00 2.27 O ATOM 0 H ASP A 48 1.684 -3.866 -19.660 1.00 2.03 H new ATOM 0 HA ASP A 48 1.860 -2.177 -17.231 1.00 1.88 H new ATOM 0 HB2 ASP A 48 -0.589 -2.575 -19.010 1.00 1.92 H new ATOM 0 HB3 ASP A 48 -0.479 -1.534 -17.604 1.00 1.92 H new ATOM 775 N ILE A 49 0.489 -3.812 -15.857 1.00 1.70 N ATOM 776 CA ILE A 49 -0.041 -4.887 -15.024 1.00 1.69 C ATOM 777 C ILE A 49 -1.131 -4.350 -14.101 1.00 1.56 C ATOM 778 O ILE A 49 -1.163 -3.162 -13.781 1.00 1.46 O ATOM 779 CB ILE A 49 1.074 -5.504 -14.174 1.00 1.66 C ATOM 780 CG1 ILE A 49 2.258 -5.901 -15.073 1.00 1.80 C ATOM 781 CG2 ILE A 49 0.543 -6.739 -13.439 1.00 1.71 C ATOM 782 CD1 ILE A 49 1.824 -6.952 -16.106 1.00 2.11 C ATOM 0 H ILE A 49 0.672 -2.940 -15.360 1.00 1.70 H new ATOM 0 HA ILE A 49 -0.460 -5.650 -15.680 1.00 1.69 H new ATOM 0 HB ILE A 49 1.412 -4.770 -13.442 1.00 1.66 H new ATOM 0 HG12 ILE A 49 2.645 -5.019 -15.584 1.00 1.80 H new ATOM 0 HG13 ILE A 49 3.069 -6.297 -14.462 1.00 1.80 H new ATOM 0 HG21 ILE A 49 1.340 -7.174 -12.836 1.00 1.71 H new ATOM 0 HG22 ILE A 49 -0.285 -6.449 -12.792 1.00 1.71 H new ATOM 0 HG23 ILE A 49 0.196 -7.473 -14.166 1.00 1.71 H new ATOM 0 HD11 ILE A 49 2.675 -7.220 -16.732 1.00 2.11 H new ATOM 0 HD12 ILE A 49 1.459 -7.840 -15.590 1.00 2.11 H new ATOM 0 HD13 ILE A 49 1.029 -6.543 -16.730 1.00 2.11 H new ATOM 794 N CYS A 50 -2.022 -5.241 -13.676 1.00 1.60 N ATOM 795 CA CYS A 50 -3.111 -4.847 -12.786 1.00 1.51 C ATOM 796 C CYS A 50 -2.658 -4.918 -11.331 1.00 1.38 C ATOM 797 O CYS A 50 -1.753 -5.675 -10.984 1.00 1.44 O ATOM 798 CB CYS A 50 -4.319 -5.763 -12.978 1.00 1.63 C ATOM 799 SG CYS A 50 -5.306 -5.172 -14.375 1.00 1.82 S ATOM 0 H CYS A 50 -2.013 -6.229 -13.929 1.00 1.60 H new ATOM 0 HA CYS A 50 -3.393 -3.823 -13.031 1.00 1.51 H new ATOM 0 HB2 CYS A 50 -3.989 -6.786 -13.159 1.00 1.63 H new ATOM 0 HB3 CYS A 50 -4.925 -5.779 -12.072 1.00 1.63 H new ATOM 804 N ALA A 51 -3.298 -4.115 -10.486 1.00 1.23 N ATOM 805 CA ALA A 51 -2.950 -4.090 -9.068 1.00 1.13 C ATOM 806 C ALA A 51 -4.094 -3.502 -8.245 1.00 1.06 C ATOM 807 O ALA A 51 -4.879 -2.692 -8.736 1.00 1.05 O ATOM 808 CB ALA A 51 -1.693 -3.247 -8.845 1.00 1.03 C ATOM 0 H ALA A 51 -4.051 -3.481 -10.753 1.00 1.23 H new ATOM 0 HA ALA A 51 -2.765 -5.116 -8.748 1.00 1.13 H new ATOM 0 HB1 ALA A 51 -1.445 -3.237 -7.784 1.00 1.03 H new ATOM 0 HB2 ALA A 51 -0.863 -3.675 -9.407 1.00 1.03 H new ATOM 0 HB3 ALA A 51 -1.874 -2.227 -9.185 1.00 1.03 H new ATOM 814 N ASP A 52 -4.171 -3.919 -6.984 1.00 1.07 N ATOM 815 CA ASP A 52 -5.217 -3.431 -6.089 1.00 1.06 C ATOM 816 C ASP A 52 -4.603 -2.518 -5.020 1.00 0.96 C ATOM 817 O ASP A 52 -3.411 -2.613 -4.734 1.00 0.93 O ATOM 818 CB ASP A 52 -5.931 -4.610 -5.410 1.00 1.20 C ATOM 819 CG ASP A 52 -7.442 -4.472 -5.579 1.00 1.59 C ATOM 820 OD1 ASP A 52 -7.863 -4.065 -6.650 1.00 2.15 O ATOM 821 OD2 ASP A 52 -8.154 -4.775 -4.636 1.00 2.22 O ATOM 0 H ASP A 52 -3.528 -4.588 -6.561 1.00 1.07 H new ATOM 0 HA ASP A 52 -5.943 -2.867 -6.675 1.00 1.06 H new ATOM 0 HB2 ASP A 52 -5.592 -5.550 -5.845 1.00 1.20 H new ATOM 0 HB3 ASP A 52 -5.676 -4.639 -4.351 1.00 1.20 H new ATOM 826 N PRO A 53 -5.403 -1.624 -4.413 1.00 0.98 N ATOM 827 CA PRO A 53 -4.894 -0.705 -3.376 1.00 1.00 C ATOM 828 C PRO A 53 -4.798 -1.342 -1.985 1.00 1.09 C ATOM 829 O PRO A 53 -4.517 -0.659 -1.000 1.00 1.21 O ATOM 830 CB PRO A 53 -5.938 0.405 -3.387 1.00 1.10 C ATOM 831 CG PRO A 53 -7.224 -0.193 -3.946 1.00 1.13 C ATOM 832 CD PRO A 53 -6.845 -1.465 -4.712 1.00 1.07 C ATOM 0 HA PRO A 53 -3.875 -0.379 -3.584 1.00 1.00 H new ATOM 0 HB2 PRO A 53 -6.099 0.792 -2.381 1.00 1.10 H new ATOM 0 HB3 PRO A 53 -5.604 1.242 -4.001 1.00 1.10 H new ATOM 0 HG2 PRO A 53 -7.921 -0.424 -3.141 1.00 1.13 H new ATOM 0 HG3 PRO A 53 -7.722 0.518 -4.605 1.00 1.13 H new ATOM 0 HD2 PRO A 53 -7.423 -2.325 -4.375 1.00 1.07 H new ATOM 0 HD3 PRO A 53 -7.025 -1.359 -5.782 1.00 1.07 H new ATOM 840 N LYS A 54 -5.029 -2.653 -1.907 1.00 1.09 N ATOM 841 CA LYS A 54 -4.957 -3.349 -0.623 1.00 1.23 C ATOM 842 C LYS A 54 -3.674 -4.183 -0.509 1.00 1.25 C ATOM 843 O LYS A 54 -3.533 -4.988 0.411 1.00 1.42 O ATOM 844 CB LYS A 54 -6.163 -4.275 -0.453 1.00 1.34 C ATOM 845 CG LYS A 54 -6.336 -4.630 1.027 1.00 1.87 C ATOM 846 CD LYS A 54 -7.410 -3.735 1.649 1.00 2.30 C ATOM 847 CE LYS A 54 -8.795 -4.247 1.248 1.00 2.83 C ATOM 848 NZ LYS A 54 -9.135 -5.450 2.059 1.00 3.39 N ATOM 0 H LYS A 54 -5.264 -3.246 -2.703 1.00 1.09 H new ATOM 0 HA LYS A 54 -4.955 -2.590 0.159 1.00 1.23 H new ATOM 0 HB2 LYS A 54 -7.063 -3.788 -0.828 1.00 1.34 H new ATOM 0 HB3 LYS A 54 -6.023 -5.182 -1.041 1.00 1.34 H new ATOM 0 HG2 LYS A 54 -6.618 -5.678 1.129 1.00 1.87 H new ATOM 0 HG3 LYS A 54 -5.391 -4.501 1.555 1.00 1.87 H new ATOM 0 HD2 LYS A 54 -7.312 -3.732 2.735 1.00 2.30 H new ATOM 0 HD3 LYS A 54 -7.280 -2.706 1.314 1.00 2.30 H new ATOM 0 HE2 LYS A 54 -9.541 -3.468 1.403 1.00 2.83 H new ATOM 0 HE3 LYS A 54 -8.809 -4.495 0.187 1.00 2.83 H new ATOM 0 HZ1 LYS A 54 -10.161 -5.617 2.019 1.00 3.39 H new ATOM 0 HZ2 LYS A 54 -8.634 -6.278 1.678 1.00 3.39 H new ATOM 0 HZ3 LYS A 54 -8.847 -5.296 3.046 1.00 3.39 H new ATOM 862 N LYS A 55 -2.738 -3.988 -1.443 1.00 1.14 N ATOM 863 CA LYS A 55 -1.486 -4.740 -1.409 1.00 1.19 C ATOM 864 C LYS A 55 -0.368 -3.881 -0.822 1.00 1.18 C ATOM 865 O LYS A 55 -0.381 -2.656 -0.938 1.00 1.12 O ATOM 866 CB LYS A 55 -1.091 -5.188 -2.820 1.00 1.15 C ATOM 867 CG LYS A 55 -1.565 -6.625 -3.055 1.00 1.31 C ATOM 868 CD LYS A 55 -0.757 -7.579 -2.172 1.00 1.80 C ATOM 869 CE LYS A 55 -0.772 -8.979 -2.786 1.00 2.02 C ATOM 870 NZ LYS A 55 -1.889 -9.769 -2.196 1.00 2.31 N ATOM 0 H LYS A 55 -2.822 -3.329 -2.217 1.00 1.14 H new ATOM 0 HA LYS A 55 -1.635 -5.619 -0.782 1.00 1.19 H new ATOM 0 HB2 LYS A 55 -1.534 -4.523 -3.561 1.00 1.15 H new ATOM 0 HB3 LYS A 55 -0.010 -5.127 -2.942 1.00 1.15 H new ATOM 0 HG2 LYS A 55 -2.627 -6.711 -2.825 1.00 1.31 H new ATOM 0 HG3 LYS A 55 -1.443 -6.893 -4.105 1.00 1.31 H new ATOM 0 HD2 LYS A 55 0.269 -7.223 -2.077 1.00 1.80 H new ATOM 0 HD3 LYS A 55 -1.179 -7.607 -1.167 1.00 1.80 H new ATOM 0 HE2 LYS A 55 -0.891 -8.912 -3.867 1.00 2.02 H new ATOM 0 HE3 LYS A 55 0.179 -9.479 -2.601 1.00 2.02 H new ATOM 0 HZ1 LYS A 55 -1.899 -10.721 -2.614 1.00 2.31 H new ATOM 0 HZ2 LYS A 55 -1.756 -9.844 -1.167 1.00 2.31 H new ATOM 0 HZ3 LYS A 55 -2.793 -9.294 -2.395 1.00 2.31 H new ATOM 884 N LYS A 56 0.597 -4.541 -0.188 1.00 1.29 N ATOM 885 CA LYS A 56 1.718 -3.834 0.419 1.00 1.34 C ATOM 886 C LYS A 56 2.643 -3.271 -0.655 1.00 1.24 C ATOM 887 O LYS A 56 3.159 -2.161 -0.529 1.00 1.23 O ATOM 888 CB LYS A 56 2.519 -4.773 1.324 1.00 1.51 C ATOM 889 CG LYS A 56 1.620 -5.285 2.453 1.00 2.15 C ATOM 890 CD LYS A 56 1.782 -4.390 3.684 1.00 2.42 C ATOM 891 CE LYS A 56 0.668 -3.340 3.707 1.00 3.16 C ATOM 892 NZ LYS A 56 1.208 -2.055 4.233 1.00 3.69 N ATOM 0 H LYS A 56 0.625 -5.555 -0.082 1.00 1.29 H new ATOM 0 HA LYS A 56 1.313 -3.015 1.013 1.00 1.34 H new ATOM 0 HB2 LYS A 56 2.906 -5.611 0.745 1.00 1.51 H new ATOM 0 HB3 LYS A 56 3.379 -4.248 1.739 1.00 1.51 H new ATOM 0 HG2 LYS A 56 0.579 -5.290 2.129 1.00 2.15 H new ATOM 0 HG3 LYS A 56 1.881 -6.314 2.702 1.00 2.15 H new ATOM 0 HD2 LYS A 56 1.746 -4.993 4.591 1.00 2.42 H new ATOM 0 HD3 LYS A 56 2.756 -3.901 3.665 1.00 2.42 H new ATOM 0 HE2 LYS A 56 0.269 -3.195 2.703 1.00 3.16 H new ATOM 0 HE3 LYS A 56 -0.157 -3.683 4.331 1.00 3.16 H new ATOM 0 HZ1 LYS A 56 0.773 -1.261 3.722 1.00 3.69 H new ATOM 0 HZ2 LYS A 56 0.990 -1.976 5.247 1.00 3.69 H new ATOM 0 HZ3 LYS A 56 2.239 -2.030 4.098 1.00 3.69 H new ATOM 906 N TRP A 57 2.847 -4.049 -1.714 1.00 1.22 N ATOM 907 CA TRP A 57 3.713 -3.614 -2.802 1.00 1.16 C ATOM 908 C TRP A 57 3.018 -2.549 -3.648 1.00 1.02 C ATOM 909 O TRP A 57 3.669 -1.695 -4.249 1.00 0.98 O ATOM 910 CB TRP A 57 4.136 -4.794 -3.689 1.00 1.22 C ATOM 911 CG TRP A 57 2.939 -5.467 -4.285 1.00 1.22 C ATOM 912 CD1 TRP A 57 2.223 -6.452 -3.694 1.00 1.32 C ATOM 913 CD2 TRP A 57 2.319 -5.236 -5.585 1.00 1.16 C ATOM 914 NE1 TRP A 57 1.199 -6.833 -4.542 1.00 1.33 N ATOM 915 CE2 TRP A 57 1.218 -6.114 -5.722 1.00 1.24 C ATOM 916 CE3 TRP A 57 2.602 -4.358 -6.645 1.00 1.09 C ATOM 917 CZ2 TRP A 57 0.426 -6.120 -6.869 1.00 1.26 C ATOM 918 CZ3 TRP A 57 1.808 -4.361 -7.804 1.00 1.11 C ATOM 919 CH2 TRP A 57 0.721 -5.241 -7.915 1.00 1.20 C ATOM 0 H TRP A 57 2.430 -4.971 -1.841 1.00 1.22 H new ATOM 0 HA TRP A 57 4.610 -3.185 -2.356 1.00 1.16 H new ATOM 0 HB2 TRP A 57 4.793 -4.440 -4.483 1.00 1.22 H new ATOM 0 HB3 TRP A 57 4.706 -5.512 -3.099 1.00 1.22 H new ATOM 0 HD1 TRP A 57 2.419 -6.872 -2.719 1.00 1.32 H new ATOM 0 HE1 TRP A 57 0.514 -7.556 -4.323 1.00 1.33 H new ATOM 0 HE3 TRP A 57 3.436 -3.676 -6.568 1.00 1.09 H new ATOM 0 HZ2 TRP A 57 -0.410 -6.799 -6.949 1.00 1.26 H new ATOM 0 HZ3 TRP A 57 2.035 -3.683 -8.613 1.00 1.11 H new ATOM 0 HH2 TRP A 57 0.113 -5.239 -8.808 1.00 1.20 H new ATOM 930 N VAL A 58 1.686 -2.593 -3.674 1.00 0.97 N ATOM 931 CA VAL A 58 0.924 -1.606 -4.433 1.00 0.87 C ATOM 932 C VAL A 58 0.909 -0.287 -3.667 1.00 0.89 C ATOM 933 O VAL A 58 1.021 0.789 -4.251 1.00 0.88 O ATOM 934 CB VAL A 58 -0.518 -2.082 -4.664 1.00 0.86 C ATOM 935 CG1 VAL A 58 -1.310 -1.009 -5.427 1.00 0.81 C ATOM 936 CG2 VAL A 58 -0.505 -3.375 -5.484 1.00 0.93 C ATOM 0 H VAL A 58 1.122 -3.289 -3.187 1.00 0.97 H new ATOM 0 HA VAL A 58 1.399 -1.471 -5.404 1.00 0.87 H new ATOM 0 HB VAL A 58 -0.991 -2.261 -3.698 1.00 0.86 H new ATOM 0 HG11 VAL A 58 -2.331 -1.355 -5.586 1.00 0.81 H new ATOM 0 HG12 VAL A 58 -1.326 -0.087 -4.846 1.00 0.81 H new ATOM 0 HG13 VAL A 58 -0.836 -0.823 -6.390 1.00 0.81 H new ATOM 0 HG21 VAL A 58 -1.528 -3.712 -5.648 1.00 0.93 H new ATOM 0 HG22 VAL A 58 -0.025 -3.191 -6.445 1.00 0.93 H new ATOM 0 HG23 VAL A 58 0.048 -4.143 -4.943 1.00 0.93 H new ATOM 946 N GLN A 59 0.770 -0.388 -2.349 1.00 0.99 N ATOM 947 CA GLN A 59 0.745 0.801 -1.509 1.00 1.08 C ATOM 948 C GLN A 59 2.084 1.515 -1.589 1.00 1.13 C ATOM 949 O GLN A 59 2.149 2.729 -1.784 1.00 1.21 O ATOM 950 CB GLN A 59 0.456 0.432 -0.053 1.00 1.22 C ATOM 951 CG GLN A 59 -1.054 0.271 0.143 1.00 1.67 C ATOM 952 CD GLN A 59 -1.330 -0.298 1.530 1.00 2.01 C ATOM 953 OE1 GLN A 59 -0.565 -1.118 2.036 1.00 2.67 O ATOM 954 NE2 GLN A 59 -2.391 0.093 2.182 1.00 2.31 N ATOM 0 H GLN A 59 0.674 -1.270 -1.846 1.00 0.99 H new ATOM 0 HA GLN A 59 -0.047 1.458 -1.869 1.00 1.08 H new ATOM 0 HB2 GLN A 59 0.968 -0.494 0.207 1.00 1.22 H new ATOM 0 HB3 GLN A 59 0.839 1.206 0.612 1.00 1.22 H new ATOM 0 HG2 GLN A 59 -1.551 1.234 0.028 1.00 1.67 H new ATOM 0 HG3 GLN A 59 -1.462 -0.391 -0.621 1.00 1.67 H new ATOM 0 HE21 GLN A 59 -3.025 0.773 1.763 1.00 2.31 H new ATOM 0 HE22 GLN A 59 -2.586 -0.281 3.111 1.00 2.31 H new ATOM 963 N ASP A 60 3.152 0.741 -1.456 1.00 1.13 N ATOM 964 CA ASP A 60 4.493 1.302 -1.536 1.00 1.20 C ATOM 965 C ASP A 60 4.752 1.791 -2.956 1.00 1.12 C ATOM 966 O ASP A 60 5.424 2.798 -3.172 1.00 1.20 O ATOM 967 CB ASP A 60 5.542 0.250 -1.162 1.00 1.26 C ATOM 968 CG ASP A 60 6.670 0.908 -0.373 1.00 1.41 C ATOM 969 OD1 ASP A 60 7.027 2.025 -0.707 1.00 1.87 O ATOM 970 OD2 ASP A 60 7.161 0.283 0.554 1.00 1.75 O ATOM 0 H ASP A 60 3.118 -0.265 -1.294 1.00 1.13 H new ATOM 0 HA ASP A 60 4.567 2.134 -0.835 1.00 1.20 H new ATOM 0 HB2 ASP A 60 5.083 -0.541 -0.568 1.00 1.26 H new ATOM 0 HB3 ASP A 60 5.940 -0.218 -2.063 1.00 1.26 H new ATOM 975 N SER A 61 4.196 1.062 -3.921 1.00 1.01 N ATOM 976 CA SER A 61 4.356 1.423 -5.323 1.00 0.96 C ATOM 977 C SER A 61 3.662 2.749 -5.604 1.00 0.98 C ATOM 978 O SER A 61 4.250 3.663 -6.181 1.00 1.05 O ATOM 979 CB SER A 61 3.758 0.343 -6.226 1.00 0.90 C ATOM 980 OG SER A 61 4.759 -0.620 -6.532 1.00 0.96 O ATOM 0 H SER A 61 3.636 0.225 -3.758 1.00 1.01 H new ATOM 0 HA SER A 61 5.422 1.516 -5.532 1.00 0.96 H new ATOM 0 HB2 SER A 61 2.915 -0.137 -5.729 1.00 0.90 H new ATOM 0 HB3 SER A 61 3.375 0.790 -7.143 1.00 0.90 H new ATOM 0 HG SER A 61 4.756 -1.324 -5.850 1.00 0.96 H new ATOM 986 N MET A 62 2.404 2.845 -5.184 1.00 0.97 N ATOM 987 CA MET A 62 1.639 4.069 -5.394 1.00 1.03 C ATOM 988 C MET A 62 2.281 5.230 -4.645 1.00 1.17 C ATOM 989 O MET A 62 2.409 6.333 -5.175 1.00 1.25 O ATOM 990 CB MET A 62 0.198 3.891 -4.909 1.00 1.03 C ATOM 991 CG MET A 62 -0.715 4.881 -5.640 1.00 1.58 C ATOM 992 SD MET A 62 -0.895 6.388 -4.654 1.00 1.92 S ATOM 993 CE MET A 62 -2.702 6.466 -4.685 1.00 1.85 C ATOM 0 H MET A 62 1.899 2.101 -4.703 1.00 0.97 H new ATOM 0 HA MET A 62 1.634 4.286 -6.462 1.00 1.03 H new ATOM 0 HB2 MET A 62 -0.135 2.869 -5.093 1.00 1.03 H new ATOM 0 HB3 MET A 62 0.143 4.056 -3.833 1.00 1.03 H new ATOM 0 HG2 MET A 62 -0.297 5.122 -6.617 1.00 1.58 H new ATOM 0 HG3 MET A 62 -1.692 4.430 -5.814 1.00 1.58 H new ATOM 0 HE1 MET A 62 -3.038 7.338 -4.125 1.00 1.85 H new ATOM 0 HE2 MET A 62 -3.045 6.543 -5.717 1.00 1.85 H new ATOM 0 HE3 MET A 62 -3.113 5.564 -4.232 1.00 1.85 H new ATOM 1003 N LYS A 63 2.689 4.970 -3.407 1.00 1.24 N ATOM 1004 CA LYS A 63 3.326 6.002 -2.597 1.00 1.40 C ATOM 1005 C LYS A 63 4.682 6.362 -3.192 1.00 1.44 C ATOM 1006 O LYS A 63 5.079 7.527 -3.218 1.00 1.58 O ATOM 1007 CB LYS A 63 3.520 5.517 -1.159 1.00 1.47 C ATOM 1008 CG LYS A 63 2.170 5.497 -0.440 1.00 1.72 C ATOM 1009 CD LYS A 63 2.355 4.953 0.979 1.00 1.92 C ATOM 1010 CE LYS A 63 1.098 5.239 1.803 1.00 2.24 C ATOM 1011 NZ LYS A 63 0.193 4.056 1.755 1.00 2.73 N ATOM 0 H LYS A 63 2.592 4.065 -2.947 1.00 1.24 H new ATOM 0 HA LYS A 63 2.680 6.880 -2.590 1.00 1.40 H new ATOM 0 HB2 LYS A 63 3.960 4.520 -1.157 1.00 1.47 H new ATOM 0 HB3 LYS A 63 4.214 6.173 -0.633 1.00 1.47 H new ATOM 0 HG2 LYS A 63 1.750 6.502 -0.404 1.00 1.72 H new ATOM 0 HG3 LYS A 63 1.462 4.876 -0.990 1.00 1.72 H new ATOM 0 HD2 LYS A 63 2.545 3.880 0.947 1.00 1.92 H new ATOM 0 HD3 LYS A 63 3.223 5.417 1.447 1.00 1.92 H new ATOM 0 HE2 LYS A 63 1.369 5.461 2.835 1.00 2.24 H new ATOM 0 HE3 LYS A 63 0.586 6.118 1.412 1.00 2.24 H new ATOM 0 HZ1 LYS A 63 -0.662 4.250 2.315 1.00 2.73 H new ATOM 0 HZ2 LYS A 63 -0.075 3.864 0.769 1.00 2.73 H new ATOM 0 HZ3 LYS A 63 0.684 3.227 2.148 1.00 2.73 H new ATOM 1025 N TYR A 64 5.379 5.341 -3.677 1.00 1.34 N ATOM 1026 CA TYR A 64 6.688 5.540 -4.285 1.00 1.39 C ATOM 1027 C TYR A 64 6.542 6.351 -5.571 1.00 1.43 C ATOM 1028 O TYR A 64 7.256 7.329 -5.793 1.00 1.56 O ATOM 1029 CB TYR A 64 7.335 4.172 -4.584 1.00 1.30 C ATOM 1030 CG TYR A 64 8.615 4.335 -5.382 1.00 1.35 C ATOM 1031 CD1 TYR A 64 9.771 4.828 -4.768 1.00 1.54 C ATOM 1032 CD2 TYR A 64 8.633 3.989 -6.737 1.00 1.43 C ATOM 1033 CE1 TYR A 64 10.949 4.975 -5.512 1.00 1.59 C ATOM 1034 CE2 TYR A 64 9.808 4.135 -7.482 1.00 1.50 C ATOM 1035 CZ TYR A 64 10.967 4.629 -6.870 1.00 1.48 C ATOM 1036 OH TYR A 64 12.126 4.774 -7.604 1.00 1.57 O ATOM 0 H TYR A 64 5.061 4.372 -3.661 1.00 1.34 H new ATOM 0 HA TYR A 64 7.329 6.089 -3.595 1.00 1.39 H new ATOM 0 HB2 TYR A 64 7.550 3.656 -3.648 1.00 1.30 H new ATOM 0 HB3 TYR A 64 6.634 3.548 -5.139 1.00 1.30 H new ATOM 0 HD1 TYR A 64 9.756 5.095 -3.722 1.00 1.54 H new ATOM 0 HD2 TYR A 64 7.739 3.609 -7.209 1.00 1.43 H new ATOM 0 HE1 TYR A 64 11.843 5.355 -5.039 1.00 1.59 H new ATOM 0 HE2 TYR A 64 9.821 3.867 -8.528 1.00 1.50 H new ATOM 0 HH TYR A 64 11.966 4.488 -8.528 1.00 1.57 H new ATOM 1046 N LEU A 65 5.607 5.930 -6.412 1.00 1.34 N ATOM 1047 CA LEU A 65 5.370 6.619 -7.671 1.00 1.41 C ATOM 1048 C LEU A 65 4.817 8.011 -7.411 1.00 1.53 C ATOM 1049 O LEU A 65 5.196 8.983 -8.065 1.00 1.67 O ATOM 1050 CB LEU A 65 4.383 5.829 -8.527 1.00 1.32 C ATOM 1051 CG LEU A 65 5.090 4.594 -9.083 1.00 1.27 C ATOM 1052 CD1 LEU A 65 4.076 3.688 -9.779 1.00 1.21 C ATOM 1053 CD2 LEU A 65 6.154 5.036 -10.086 1.00 1.41 C ATOM 0 H LEU A 65 5.006 5.123 -6.247 1.00 1.34 H new ATOM 0 HA LEU A 65 6.318 6.703 -8.203 1.00 1.41 H new ATOM 0 HB2 LEU A 65 3.520 5.533 -7.931 1.00 1.32 H new ATOM 0 HB3 LEU A 65 4.010 6.449 -9.342 1.00 1.32 H new ATOM 0 HG LEU A 65 5.559 4.044 -8.267 1.00 1.27 H new ATOM 0 HD11 LEU A 65 4.585 2.809 -10.174 1.00 1.21 H new ATOM 0 HD12 LEU A 65 3.315 3.376 -9.063 1.00 1.21 H new ATOM 0 HD13 LEU A 65 3.604 4.232 -10.597 1.00 1.21 H new ATOM 0 HD21 LEU A 65 6.663 4.159 -10.487 1.00 1.41 H new ATOM 0 HD22 LEU A 65 5.681 5.585 -10.900 1.00 1.41 H new ATOM 0 HD23 LEU A 65 6.879 5.680 -9.588 1.00 1.41 H new ATOM 1065 N ASP A 66 3.922 8.093 -6.437 1.00 1.50 N ATOM 1066 CA ASP A 66 3.317 9.371 -6.073 1.00 1.63 C ATOM 1067 C ASP A 66 4.389 10.342 -5.585 1.00 1.79 C ATOM 1068 O ASP A 66 4.315 11.546 -5.828 1.00 1.95 O ATOM 1069 CB ASP A 66 2.279 9.181 -4.967 1.00 1.59 C ATOM 1070 CG ASP A 66 0.935 8.815 -5.587 1.00 1.51 C ATOM 1071 OD1 ASP A 66 0.908 7.902 -6.394 1.00 1.79 O ATOM 1072 OD2 ASP A 66 -0.047 9.453 -5.245 1.00 1.88 O ATOM 0 H ASP A 66 3.599 7.297 -5.887 1.00 1.50 H new ATOM 0 HA ASP A 66 2.829 9.777 -6.959 1.00 1.63 H new ATOM 0 HB2 ASP A 66 2.601 8.396 -4.282 1.00 1.59 H new ATOM 0 HB3 ASP A 66 2.184 10.096 -4.382 1.00 1.59 H new ATOM 1077 N GLN A 67 5.387 9.798 -4.893 1.00 1.77 N ATOM 1078 CA GLN A 67 6.475 10.617 -4.372 1.00 1.93 C ATOM 1079 C GLN A 67 7.532 10.852 -5.447 1.00 1.94 C ATOM 1080 O GLN A 67 8.188 11.893 -5.475 1.00 1.94 O ATOM 1081 CB GLN A 67 7.129 9.936 -3.169 1.00 1.99 C ATOM 1082 CG GLN A 67 6.166 9.962 -1.980 1.00 2.39 C ATOM 1083 CD GLN A 67 6.360 11.255 -1.195 1.00 2.65 C ATOM 1084 OE1 GLN A 67 6.368 12.343 -1.771 1.00 3.11 O ATOM 1085 NE2 GLN A 67 6.517 11.201 0.099 1.00 3.00 N ATOM 0 H GLN A 67 5.464 8.803 -4.682 1.00 1.77 H new ATOM 0 HA GLN A 67 6.055 11.574 -4.063 1.00 1.93 H new ATOM 0 HB2 GLN A 67 7.389 8.907 -3.417 1.00 1.99 H new ATOM 0 HB3 GLN A 67 8.057 10.445 -2.910 1.00 1.99 H new ATOM 0 HG2 GLN A 67 5.137 9.888 -2.331 1.00 2.39 H new ATOM 0 HG3 GLN A 67 6.345 9.102 -1.335 1.00 2.39 H new ATOM 0 HE21 GLN A 67 6.510 10.300 0.576 1.00 3.00 H new ATOM 0 HE22 GLN A 67 6.646 12.060 0.633 1.00 3.00 H new