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 Single : A 12 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 15 ASN : amide:sc= -0.182 X(o=-0.18,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=-0.03) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 8:sc= -0.647 USER MOD Single : A 30 THR OG1 : rot 160:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0.158 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 CYS SG : rot 180:sc= 0 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+ 180:sc= 0 (180deg=0) 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+ -109:sc= -1.41 (180deg=-2.18) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.14) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 61 SER OG : rot 66:sc= 1.18 USER MOD Single : A 62 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ -148:sc= -0.112 (180deg=-0.749) USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 113 N CYS A 10 -9.671 -3.311 -14.749 1.00 1.73 N ATOM 114 CA CYS A 10 -8.549 -4.201 -14.458 1.00 1.73 C ATOM 115 C CYS A 10 -9.033 -5.423 -13.681 1.00 1.76 C ATOM 116 O CYS A 10 -9.439 -5.322 -12.523 1.00 2.04 O ATOM 117 CB CYS A 10 -7.477 -3.462 -13.635 1.00 1.70 C ATOM 118 SG CYS A 10 -5.881 -3.500 -14.499 1.00 2.06 S ATOM 0 HA CYS A 10 -8.113 -4.524 -15.404 1.00 1.73 H new ATOM 0 HB2 CYS A 10 -7.784 -2.429 -13.469 1.00 1.70 H new ATOM 0 HB3 CYS A 10 -7.378 -3.926 -12.654 1.00 1.70 H new ATOM 123 N PHE A 11 -8.981 -6.580 -14.334 1.00 1.84 N ATOM 124 CA PHE A 11 -9.412 -7.822 -13.700 1.00 1.87 C ATOM 125 C PHE A 11 -8.202 -8.665 -13.315 1.00 1.89 C ATOM 126 O PHE A 11 -7.121 -8.522 -13.886 1.00 2.03 O ATOM 127 CB PHE A 11 -10.303 -8.627 -14.647 1.00 2.02 C ATOM 128 CG PHE A 11 -11.608 -7.895 -14.853 1.00 2.03 C ATOM 129 CD1 PHE A 11 -12.406 -7.567 -13.750 1.00 2.39 C ATOM 130 CD2 PHE A 11 -12.020 -7.544 -16.144 1.00 2.35 C ATOM 131 CE1 PHE A 11 -13.616 -6.887 -13.939 1.00 2.43 C ATOM 132 CE2 PHE A 11 -13.229 -6.864 -16.333 1.00 2.43 C ATOM 133 CZ PHE A 11 -14.027 -6.536 -15.230 1.00 2.16 C ATOM 0 H PHE A 11 -8.648 -6.684 -15.293 1.00 1.84 H new ATOM 0 HA PHE A 11 -9.978 -7.566 -12.804 1.00 1.87 H new ATOM 0 HB2 PHE A 11 -9.800 -8.771 -15.603 1.00 2.02 H new ATOM 0 HB3 PHE A 11 -10.491 -9.618 -14.233 1.00 2.02 H new ATOM 0 HD1 PHE A 11 -12.089 -7.838 -12.754 1.00 2.39 H new ATOM 0 HD2 PHE A 11 -11.405 -7.798 -16.995 1.00 2.35 H new ATOM 0 HE1 PHE A 11 -14.232 -6.634 -13.089 1.00 2.43 H new ATOM 0 HE2 PHE A 11 -13.546 -6.592 -17.329 1.00 2.43 H new ATOM 0 HZ PHE A 11 -14.960 -6.012 -15.376 1.00 2.16 H new ATOM 143 N ASN A 12 -8.394 -9.544 -12.334 1.00 1.97 N ATOM 144 CA ASN A 12 -7.310 -10.407 -11.871 1.00 2.02 C ATOM 145 C ASN A 12 -6.159 -9.568 -11.321 1.00 1.88 C ATOM 146 O ASN A 12 -5.167 -9.319 -12.007 1.00 1.90 O ATOM 147 CB ASN A 12 -6.791 -11.283 -13.015 1.00 2.19 C ATOM 148 CG ASN A 12 -6.280 -12.605 -12.451 1.00 2.61 C ATOM 149 OD1 ASN A 12 -5.631 -12.634 -11.406 1.00 3.12 O ATOM 150 ND2 ASN A 12 -6.537 -13.715 -13.089 1.00 3.11 N ATOM 0 H ASN A 12 -9.281 -9.677 -11.848 1.00 1.97 H new ATOM 0 HA ASN A 12 -7.704 -11.045 -11.080 1.00 2.02 H new ATOM 0 HB2 ASN A 12 -7.587 -11.467 -13.737 1.00 2.19 H new ATOM 0 HB3 ASN A 12 -5.991 -10.769 -13.547 1.00 2.19 H new ATOM 0 HD21 ASN A 12 -6.200 -14.605 -12.721 1.00 3.11 H new ATOM 0 HD22 ASN A 12 -7.075 -13.692 -13.955 1.00 3.11 H new ATOM 157 N LEU A 13 -6.305 -9.136 -10.072 1.00 1.77 N ATOM 158 CA LEU A 13 -5.274 -8.325 -9.430 1.00 1.64 C ATOM 159 C LEU A 13 -3.983 -9.121 -9.297 1.00 1.72 C ATOM 160 O LEU A 13 -3.999 -10.313 -8.991 1.00 1.94 O ATOM 161 CB LEU A 13 -5.731 -7.878 -8.043 1.00 1.56 C ATOM 162 CG LEU A 13 -7.047 -7.112 -8.167 1.00 1.51 C ATOM 163 CD1 LEU A 13 -7.786 -7.155 -6.831 1.00 1.49 C ATOM 164 CD2 LEU A 13 -6.758 -5.657 -8.543 1.00 1.39 C ATOM 0 H LEU A 13 -7.119 -9.331 -9.488 1.00 1.77 H new ATOM 0 HA LEU A 13 -5.098 -7.447 -10.051 1.00 1.64 H new ATOM 0 HB2 LEU A 13 -5.861 -8.744 -7.394 1.00 1.56 H new ATOM 0 HB3 LEU A 13 -4.971 -7.246 -7.583 1.00 1.56 H new ATOM 0 HG LEU A 13 -7.664 -7.571 -8.940 1.00 1.51 H new ATOM 0 HD11 LEU A 13 -8.725 -6.609 -6.917 1.00 1.49 H new ATOM 0 HD12 LEU A 13 -7.992 -8.191 -6.562 1.00 1.49 H new ATOM 0 HD13 LEU A 13 -7.169 -6.696 -6.059 1.00 1.49 H new ATOM 0 HD21 LEU A 13 -7.697 -5.111 -8.631 1.00 1.39 H new ATOM 0 HD22 LEU A 13 -6.142 -5.197 -7.770 1.00 1.39 H new ATOM 0 HD23 LEU A 13 -6.229 -5.626 -9.495 1.00 1.39 H new ATOM 176 N ALA A 14 -2.862 -8.448 -9.533 1.00 1.59 N ATOM 177 CA ALA A 14 -1.560 -9.102 -9.439 1.00 1.66 C ATOM 178 C ALA A 14 -1.282 -9.536 -8.004 1.00 1.65 C ATOM 179 O ALA A 14 -1.548 -8.799 -7.054 1.00 1.57 O ATOM 180 CB ALA A 14 -0.450 -8.151 -9.894 1.00 1.59 C ATOM 0 H ALA A 14 -2.827 -7.461 -9.788 1.00 1.59 H new ATOM 0 HA ALA A 14 -1.577 -9.979 -10.087 1.00 1.66 H new ATOM 0 HB1 ALA A 14 0.514 -8.654 -9.818 1.00 1.59 H new ATOM 0 HB2 ALA A 14 -0.625 -7.856 -10.929 1.00 1.59 H new ATOM 0 HB3 ALA A 14 -0.448 -7.264 -9.260 1.00 1.59 H new ATOM 186 N ASN A 15 -0.739 -10.742 -7.856 1.00 1.79 N ATOM 187 CA ASN A 15 -0.421 -11.264 -6.530 1.00 1.82 C ATOM 188 C ASN A 15 1.060 -11.059 -6.231 1.00 1.80 C ATOM 189 O ASN A 15 1.451 -10.805 -5.093 1.00 1.76 O ATOM 190 CB ASN A 15 -0.744 -12.758 -6.442 1.00 2.04 C ATOM 191 CG ASN A 15 -1.032 -13.140 -4.993 1.00 2.36 C ATOM 192 OD1 ASN A 15 -2.137 -13.575 -4.668 1.00 2.95 O ATOM 193 ND2 ASN A 15 -0.096 -13.003 -4.092 1.00 2.78 N ATOM 0 H ASN A 15 -0.512 -11.369 -8.628 1.00 1.79 H new ATOM 0 HA ASN A 15 -1.026 -10.725 -5.801 1.00 1.82 H new ATOM 0 HB2 ASN A 15 -1.606 -12.990 -7.067 1.00 2.04 H new ATOM 0 HB3 ASN A 15 0.093 -13.343 -6.823 1.00 2.04 H new ATOM 0 HD21 ASN A 15 -0.281 -13.256 -3.121 1.00 2.78 H new ATOM 0 HD22 ASN A 15 0.820 -12.643 -4.359 1.00 2.78 H new ATOM 200 N ARG A 16 1.879 -11.168 -7.274 1.00 1.88 N ATOM 201 CA ARG A 16 3.319 -10.989 -7.118 1.00 1.89 C ATOM 202 C ARG A 16 3.650 -9.511 -6.941 1.00 1.70 C ATOM 203 O ARG A 16 2.975 -8.640 -7.490 1.00 1.66 O ATOM 204 CB ARG A 16 4.066 -11.526 -8.341 1.00 2.03 C ATOM 205 CG ARG A 16 5.430 -12.072 -7.910 1.00 2.27 C ATOM 206 CD ARG A 16 5.340 -13.589 -7.725 1.00 2.52 C ATOM 207 NE ARG A 16 4.823 -13.918 -6.394 1.00 3.05 N ATOM 208 CZ ARG A 16 5.590 -13.854 -5.295 1.00 3.51 C ATOM 209 NH1 ARG A 16 6.847 -13.487 -5.363 1.00 3.65 N ATOM 210 NH2 ARG A 16 5.075 -14.163 -4.137 1.00 4.27 N ATOM 0 H ARG A 16 1.575 -11.377 -8.225 1.00 1.88 H new ATOM 0 HA ARG A 16 3.634 -11.544 -6.234 1.00 1.89 H new ATOM 0 HB2 ARG A 16 3.483 -12.313 -8.820 1.00 2.03 H new ATOM 0 HB3 ARG A 16 4.196 -10.733 -9.077 1.00 2.03 H new ATOM 0 HG2 ARG A 16 6.183 -11.831 -8.660 1.00 2.27 H new ATOM 0 HG3 ARG A 16 5.745 -11.600 -6.979 1.00 2.27 H new ATOM 0 HD2 ARG A 16 4.690 -14.016 -8.489 1.00 2.52 H new ATOM 0 HD3 ARG A 16 6.325 -14.036 -7.859 1.00 2.52 H new ATOM 0 HE ARG A 16 3.849 -14.205 -6.300 1.00 3.05 H new ATOM 0 HH11 ARG A 16 7.259 -13.243 -6.264 1.00 3.65 H new ATOM 0 HH12 ARG A 16 7.413 -13.445 -4.515 1.00 3.65 H new ATOM 0 HH21 ARG A 16 4.098 -14.450 -4.073 1.00 4.27 H new ATOM 0 HH22 ARG A 16 5.649 -14.118 -3.295 1.00 4.27 H new ATOM 224 N LYS A 17 4.694 -9.239 -6.166 1.00 1.67 N ATOM 225 CA LYS A 17 5.105 -7.860 -5.920 1.00 1.53 C ATOM 226 C LYS A 17 5.994 -7.356 -7.052 1.00 1.51 C ATOM 227 O LYS A 17 6.996 -7.979 -7.402 1.00 1.61 O ATOM 228 CB LYS A 17 5.866 -7.755 -4.597 1.00 1.59 C ATOM 229 CG LYS A 17 5.024 -8.362 -3.472 1.00 1.98 C ATOM 230 CD LYS A 17 5.374 -7.682 -2.146 1.00 2.07 C ATOM 231 CE LYS A 17 5.282 -8.700 -1.008 1.00 2.71 C ATOM 232 NZ LYS A 17 6.566 -9.450 -0.908 1.00 3.18 N ATOM 0 H LYS A 17 5.266 -9.945 -5.702 1.00 1.67 H new ATOM 0 HA LYS A 17 4.206 -7.246 -5.868 1.00 1.53 H new ATOM 0 HB2 LYS A 17 6.821 -8.276 -4.672 1.00 1.59 H new ATOM 0 HB3 LYS A 17 6.089 -6.711 -4.376 1.00 1.59 H new ATOM 0 HG2 LYS A 17 3.963 -8.235 -3.689 1.00 1.98 H new ATOM 0 HG3 LYS A 17 5.209 -9.434 -3.403 1.00 1.98 H new ATOM 0 HD2 LYS A 17 6.380 -7.265 -2.194 1.00 2.07 H new ATOM 0 HD3 LYS A 17 4.693 -6.851 -1.961 1.00 2.07 H new ATOM 0 HE2 LYS A 17 5.071 -8.192 -0.067 1.00 2.71 H new ATOM 0 HE3 LYS A 17 4.458 -9.390 -1.189 1.00 2.71 H new ATOM 0 HZ1 LYS A 17 6.504 -10.142 -0.134 1.00 3.18 H new ATOM 0 HZ2 LYS A 17 6.749 -9.947 -1.803 1.00 3.18 H new ATOM 0 HZ3 LYS A 17 7.342 -8.785 -0.716 1.00 3.18 H new ATOM 246 N ILE A 18 5.610 -6.216 -7.619 1.00 1.40 N ATOM 247 CA ILE A 18 6.370 -5.619 -8.715 1.00 1.41 C ATOM 248 C ILE A 18 7.440 -4.671 -8.155 1.00 1.34 C ATOM 249 O ILE A 18 7.177 -3.946 -7.195 1.00 1.25 O ATOM 250 CB ILE A 18 5.426 -4.835 -9.634 1.00 1.35 C ATOM 251 CG1 ILE A 18 4.294 -5.755 -10.099 1.00 1.44 C ATOM 252 CG2 ILE A 18 6.192 -4.318 -10.853 1.00 1.42 C ATOM 253 CD1 ILE A 18 3.263 -4.944 -10.888 1.00 1.39 C ATOM 0 H ILE A 18 4.782 -5.689 -7.341 1.00 1.40 H new ATOM 0 HA ILE A 18 6.854 -6.413 -9.283 1.00 1.41 H new ATOM 0 HB ILE A 18 5.013 -3.988 -9.086 1.00 1.35 H new ATOM 0 HG12 ILE A 18 4.695 -6.555 -10.721 1.00 1.44 H new ATOM 0 HG13 ILE A 18 3.819 -6.227 -9.239 1.00 1.44 H new ATOM 0 HG21 ILE A 18 5.513 -3.762 -11.500 1.00 1.42 H new ATOM 0 HG22 ILE A 18 6.999 -3.663 -10.525 1.00 1.42 H new ATOM 0 HG23 ILE A 18 6.610 -5.160 -11.404 1.00 1.42 H new ATOM 0 HD11 ILE A 18 2.458 -5.601 -11.218 1.00 1.39 H new ATOM 0 HD12 ILE A 18 2.853 -4.159 -10.252 1.00 1.39 H new ATOM 0 HD13 ILE A 18 3.742 -4.493 -11.757 1.00 1.39 H new ATOM 265 N PRO A 19 8.658 -4.656 -8.729 1.00 1.42 N ATOM 266 CA PRO A 19 9.728 -3.770 -8.234 1.00 1.41 C ATOM 267 C PRO A 19 9.534 -2.315 -8.648 1.00 1.34 C ATOM 268 O PRO A 19 8.850 -2.012 -9.626 1.00 1.33 O ATOM 269 CB PRO A 19 10.977 -4.362 -8.872 1.00 1.55 C ATOM 270 CG PRO A 19 10.524 -5.140 -10.099 1.00 1.63 C ATOM 271 CD PRO A 19 9.049 -5.496 -9.890 1.00 1.56 C ATOM 0 HA PRO A 19 9.762 -3.732 -7.145 1.00 1.41 H new ATOM 0 HB2 PRO A 19 11.677 -3.575 -9.151 1.00 1.55 H new ATOM 0 HB3 PRO A 19 11.495 -5.016 -8.171 1.00 1.55 H new ATOM 0 HG2 PRO A 19 10.652 -4.543 -11.002 1.00 1.63 H new ATOM 0 HG3 PRO A 19 11.123 -6.042 -10.226 1.00 1.63 H new ATOM 0 HD2 PRO A 19 8.451 -5.267 -10.772 1.00 1.56 H new ATOM 0 HD3 PRO A 19 8.917 -6.558 -9.682 1.00 1.56 H new ATOM 279 N LEU A 20 10.137 -1.422 -7.873 1.00 1.32 N ATOM 280 CA LEU A 20 10.026 0.010 -8.138 1.00 1.31 C ATOM 281 C LEU A 20 10.993 0.444 -9.237 1.00 1.40 C ATOM 282 O LEU A 20 10.668 1.294 -10.068 1.00 1.43 O ATOM 283 CB LEU A 20 10.325 0.808 -6.866 1.00 1.31 C ATOM 284 CG LEU A 20 9.387 0.355 -5.744 1.00 1.26 C ATOM 285 CD1 LEU A 20 9.759 1.078 -4.447 1.00 1.32 C ATOM 286 CD2 LEU A 20 7.937 0.690 -6.117 1.00 1.19 C ATOM 0 H LEU A 20 10.705 -1.660 -7.060 1.00 1.32 H new ATOM 0 HA LEU A 20 9.006 0.207 -8.468 1.00 1.31 H new ATOM 0 HB2 LEU A 20 11.363 0.661 -6.568 1.00 1.31 H new ATOM 0 HB3 LEU A 20 10.195 1.874 -7.054 1.00 1.31 H new ATOM 0 HG LEU A 20 9.485 -0.722 -5.604 1.00 1.26 H new ATOM 0 HD11 LEU A 20 9.092 0.757 -3.647 1.00 1.32 H new ATOM 0 HD12 LEU A 20 10.788 0.839 -4.179 1.00 1.32 H new ATOM 0 HD13 LEU A 20 9.662 2.154 -4.590 1.00 1.32 H new ATOM 0 HD21 LEU A 20 7.271 0.367 -5.317 1.00 1.19 H new ATOM 0 HD22 LEU A 20 7.837 1.766 -6.259 1.00 1.19 H new ATOM 0 HD23 LEU A 20 7.671 0.176 -7.040 1.00 1.19 H new ATOM 298 N GLN A 21 12.186 -0.137 -9.225 1.00 1.48 N ATOM 299 CA GLN A 21 13.203 0.205 -10.221 1.00 1.59 C ATOM 300 C GLN A 21 12.700 -0.068 -11.636 1.00 1.61 C ATOM 301 O GLN A 21 13.086 0.610 -12.588 1.00 1.69 O ATOM 302 CB GLN A 21 14.479 -0.605 -9.982 1.00 1.68 C ATOM 303 CG GLN A 21 15.625 -0.007 -10.799 1.00 1.78 C ATOM 304 CD GLN A 21 16.951 -0.293 -10.103 1.00 1.91 C ATOM 305 OE1 GLN A 21 17.224 0.244 -9.029 1.00 2.31 O ATOM 306 NE2 GLN A 21 17.799 -1.117 -10.654 1.00 2.28 N ATOM 0 H GLN A 21 12.475 -0.841 -8.545 1.00 1.48 H new ATOM 0 HA GLN A 21 13.418 1.269 -10.119 1.00 1.59 H new ATOM 0 HB2 GLN A 21 14.733 -0.599 -8.922 1.00 1.68 H new ATOM 0 HB3 GLN A 21 14.320 -1.645 -10.266 1.00 1.68 H new ATOM 0 HG2 GLN A 21 15.630 -0.432 -11.803 1.00 1.78 H new ATOM 0 HG3 GLN A 21 15.485 1.068 -10.909 1.00 1.78 H new ATOM 0 HE21 GLN A 21 17.573 -1.562 -11.544 1.00 2.28 H new ATOM 0 HE22 GLN A 21 18.688 -1.316 -10.195 1.00 2.28 H new ATOM 315 N ARG A 22 11.833 -1.067 -11.764 1.00 1.58 N ATOM 316 CA ARG A 22 11.283 -1.423 -13.070 1.00 1.64 C ATOM 317 C ARG A 22 9.993 -0.651 -13.366 1.00 1.57 C ATOM 318 O ARG A 22 9.508 -0.654 -14.498 1.00 1.65 O ATOM 319 CB ARG A 22 10.981 -2.921 -13.122 1.00 1.67 C ATOM 320 CG ARG A 22 11.086 -3.415 -14.566 1.00 1.81 C ATOM 321 CD ARG A 22 10.809 -4.919 -14.615 1.00 2.19 C ATOM 322 NE ARG A 22 11.576 -5.550 -15.692 1.00 2.69 N ATOM 323 CZ ARG A 22 12.898 -5.757 -15.600 1.00 3.31 C ATOM 324 NH1 ARG A 22 13.568 -5.403 -14.530 1.00 3.61 N ATOM 325 NH2 ARG A 22 13.528 -6.321 -16.593 1.00 4.07 N ATOM 0 H ARG A 22 11.498 -1.640 -10.989 1.00 1.58 H new ATOM 0 HA ARG A 22 12.029 -1.162 -13.820 1.00 1.64 H new ATOM 0 HB2 ARG A 22 11.681 -3.466 -12.489 1.00 1.67 H new ATOM 0 HB3 ARG A 22 9.982 -3.115 -12.732 1.00 1.67 H new ATOM 0 HG2 ARG A 22 10.373 -2.883 -15.196 1.00 1.81 H new ATOM 0 HG3 ARG A 22 12.080 -3.205 -14.962 1.00 1.81 H new ATOM 0 HD2 ARG A 22 11.071 -5.374 -13.660 1.00 2.19 H new ATOM 0 HD3 ARG A 22 9.744 -5.093 -14.769 1.00 2.19 H new ATOM 0 HE ARG A 22 11.089 -5.841 -16.539 1.00 2.69 H new ATOM 0 HH11 ARG A 22 13.084 -4.962 -13.748 1.00 3.61 H new ATOM 0 HH12 ARG A 22 14.573 -5.569 -14.479 1.00 3.61 H new ATOM 0 HH21 ARG A 22 13.015 -6.600 -17.430 1.00 4.07 H new ATOM 0 HH22 ARG A 22 14.533 -6.483 -16.533 1.00 4.07 H new ATOM 339 N LEU A 23 9.432 0.002 -12.346 1.00 1.46 N ATOM 340 CA LEU A 23 8.193 0.757 -12.530 1.00 1.41 C ATOM 341 C LEU A 23 8.446 2.059 -13.281 1.00 1.51 C ATOM 342 O LEU A 23 9.497 2.685 -13.146 1.00 1.58 O ATOM 343 CB LEU A 23 7.561 1.083 -11.174 1.00 1.30 C ATOM 344 CG LEU A 23 6.529 0.014 -10.818 1.00 1.21 C ATOM 345 CD1 LEU A 23 6.149 0.141 -9.339 1.00 1.12 C ATOM 346 CD2 LEU A 23 5.281 0.203 -11.686 1.00 1.22 C ATOM 0 H LEU A 23 9.809 0.023 -11.399 1.00 1.46 H new ATOM 0 HA LEU A 23 7.515 0.135 -13.115 1.00 1.41 H new ATOM 0 HB2 LEU A 23 8.331 1.129 -10.404 1.00 1.30 H new ATOM 0 HB3 LEU A 23 7.086 2.064 -11.209 1.00 1.30 H new ATOM 0 HG LEU A 23 6.952 -0.974 -10.999 1.00 1.21 H new ATOM 0 HD11 LEU A 23 5.413 -0.622 -9.086 1.00 1.12 H new ATOM 0 HD12 LEU A 23 7.038 0.007 -8.722 1.00 1.12 H new ATOM 0 HD13 LEU A 23 5.726 1.129 -9.156 1.00 1.12 H new ATOM 0 HD21 LEU A 23 4.543 -0.559 -11.434 1.00 1.22 H new ATOM 0 HD22 LEU A 23 4.858 1.191 -11.505 1.00 1.22 H new ATOM 0 HD23 LEU A 23 5.552 0.111 -12.738 1.00 1.22 H new ATOM 358 N GLU A 24 7.452 2.461 -14.069 1.00 1.55 N ATOM 359 CA GLU A 24 7.545 3.696 -14.842 1.00 1.66 C ATOM 360 C GLU A 24 6.447 4.671 -14.418 1.00 1.63 C ATOM 361 O GLU A 24 6.676 5.874 -14.301 1.00 1.71 O ATOM 362 CB GLU A 24 7.401 3.406 -16.337 1.00 1.79 C ATOM 363 CG GLU A 24 8.035 4.542 -17.141 1.00 2.10 C ATOM 364 CD GLU A 24 7.419 4.582 -18.536 1.00 2.48 C ATOM 365 OE1 GLU A 24 6.255 4.932 -18.639 1.00 3.03 O ATOM 366 OE2 GLU A 24 8.121 4.261 -19.481 1.00 2.89 O ATOM 0 H GLU A 24 6.576 1.952 -14.189 1.00 1.55 H new ATOM 0 HA GLU A 24 8.522 4.139 -14.652 1.00 1.66 H new ATOM 0 HB2 GLU A 24 7.883 2.460 -16.583 1.00 1.79 H new ATOM 0 HB3 GLU A 24 6.348 3.305 -16.599 1.00 1.79 H new ATOM 0 HG2 GLU A 24 7.876 5.494 -16.634 1.00 2.10 H new ATOM 0 HG3 GLU A 24 9.113 4.395 -17.212 1.00 2.10 H new ATOM 373 N SER A 25 5.252 4.133 -14.185 1.00 1.54 N ATOM 374 CA SER A 25 4.116 4.955 -13.771 1.00 1.52 C ATOM 375 C SER A 25 2.913 4.066 -13.475 1.00 1.41 C ATOM 376 O SER A 25 2.855 2.916 -13.909 1.00 1.40 O ATOM 377 CB SER A 25 3.745 5.951 -14.869 1.00 1.67 C ATOM 378 OG SER A 25 3.061 7.055 -14.290 1.00 2.07 O ATOM 0 H SER A 25 5.045 3.138 -14.275 1.00 1.54 H new ATOM 0 HA SER A 25 4.399 5.504 -12.873 1.00 1.52 H new ATOM 0 HB2 SER A 25 4.643 6.294 -15.383 1.00 1.67 H new ATOM 0 HB3 SER A 25 3.114 5.469 -15.616 1.00 1.67 H new ATOM 0 HG SER A 25 2.823 7.697 -14.991 1.00 2.07 H new ATOM 384 N TYR A 26 1.951 4.606 -12.727 1.00 1.39 N ATOM 385 CA TYR A 26 0.758 3.835 -12.384 1.00 1.30 C ATOM 386 C TYR A 26 -0.513 4.606 -12.751 1.00 1.36 C ATOM 387 O TYR A 26 -0.481 5.816 -12.974 1.00 1.44 O ATOM 388 CB TYR A 26 0.767 3.472 -10.881 1.00 1.15 C ATOM 389 CG TYR A 26 0.385 4.660 -10.015 1.00 1.13 C ATOM 390 CD1 TYR A 26 1.277 5.724 -9.846 1.00 1.74 C ATOM 391 CD2 TYR A 26 -0.863 4.685 -9.380 1.00 1.57 C ATOM 392 CE1 TYR A 26 0.922 6.814 -9.042 1.00 1.73 C ATOM 393 CE2 TYR A 26 -1.217 5.775 -8.577 1.00 1.62 C ATOM 394 CZ TYR A 26 -0.325 6.840 -8.407 1.00 1.19 C ATOM 395 OH TYR A 26 -0.675 7.914 -7.616 1.00 1.28 O ATOM 0 H TYR A 26 1.972 5.555 -12.354 1.00 1.39 H new ATOM 0 HA TYR A 26 0.767 2.911 -12.962 1.00 1.30 H new ATOM 0 HB2 TYR A 26 0.073 2.652 -10.700 1.00 1.15 H new ATOM 0 HB3 TYR A 26 1.758 3.119 -10.598 1.00 1.15 H new ATOM 0 HD1 TYR A 26 2.239 5.705 -10.336 1.00 1.74 H new ATOM 0 HD2 TYR A 26 -1.552 3.863 -9.510 1.00 1.57 H new ATOM 0 HE1 TYR A 26 1.611 7.635 -8.912 1.00 1.73 H new ATOM 0 HE2 TYR A 26 -2.180 5.794 -8.088 1.00 1.62 H new ATOM 0 HH TYR A 26 -0.001 8.620 -7.706 1.00 1.28 H new ATOM 405 N ARG A 27 -1.628 3.885 -12.811 1.00 1.34 N ATOM 406 CA ARG A 27 -2.906 4.506 -13.151 1.00 1.42 C ATOM 407 C ARG A 27 -4.025 3.924 -12.292 1.00 1.32 C ATOM 408 O ARG A 27 -4.442 2.781 -12.480 1.00 1.29 O ATOM 409 CB ARG A 27 -3.238 4.277 -14.628 1.00 1.57 C ATOM 410 CG ARG A 27 -3.985 5.494 -15.180 1.00 1.91 C ATOM 411 CD ARG A 27 -3.627 5.694 -16.654 1.00 2.15 C ATOM 412 NE ARG A 27 -4.659 5.119 -17.520 1.00 2.51 N ATOM 413 CZ ARG A 27 -5.827 5.739 -17.745 1.00 2.96 C ATOM 414 NH1 ARG A 27 -6.099 6.900 -17.198 1.00 3.26 N ATOM 415 NH2 ARG A 27 -6.709 5.179 -18.526 1.00 3.60 N ATOM 0 H ARG A 27 -1.675 2.882 -12.631 1.00 1.34 H new ATOM 0 HA ARG A 27 -2.822 5.576 -12.962 1.00 1.42 H new ATOM 0 HB2 ARG A 27 -2.322 4.111 -15.196 1.00 1.57 H new ATOM 0 HB3 ARG A 27 -3.849 3.381 -14.739 1.00 1.57 H new ATOM 0 HG2 ARG A 27 -5.060 5.352 -15.073 1.00 1.91 H new ATOM 0 HG3 ARG A 27 -3.723 6.384 -14.608 1.00 1.91 H new ATOM 0 HD2 ARG A 27 -3.519 6.758 -16.866 1.00 2.15 H new ATOM 0 HD3 ARG A 27 -2.665 5.227 -16.866 1.00 2.15 H new ATOM 0 HE ARG A 27 -4.484 4.219 -17.966 1.00 2.51 H new ATOM 0 HH11 ARG A 27 -5.416 7.349 -16.588 1.00 3.26 H new ATOM 0 HH12 ARG A 27 -6.994 7.354 -17.383 1.00 3.26 H new ATOM 0 HH21 ARG A 27 -6.507 4.278 -18.959 1.00 3.60 H new ATOM 0 HH22 ARG A 27 -7.600 5.642 -18.703 1.00 3.60 H new ATOM 429 N ARG A 28 -4.506 4.725 -11.345 1.00 1.31 N ATOM 430 CA ARG A 28 -5.579 4.283 -10.457 1.00 1.25 C ATOM 431 C ARG A 28 -6.937 4.669 -11.031 1.00 1.35 C ATOM 432 O ARG A 28 -7.102 5.738 -11.619 1.00 1.48 O ATOM 433 CB ARG A 28 -5.420 4.915 -9.069 1.00 1.26 C ATOM 434 CG ARG A 28 -6.478 4.356 -8.103 1.00 1.25 C ATOM 435 CD ARG A 28 -7.334 5.498 -7.547 1.00 1.52 C ATOM 436 NE ARG A 28 -6.707 6.079 -6.357 1.00 1.69 N ATOM 437 CZ ARG A 28 -7.310 7.027 -5.626 1.00 2.01 C ATOM 438 NH1 ARG A 28 -8.497 7.483 -5.947 1.00 2.51 N ATOM 439 NH2 ARG A 28 -6.704 7.508 -4.574 1.00 2.49 N ATOM 0 H ARG A 28 -4.174 5.674 -11.173 1.00 1.31 H new ATOM 0 HA ARG A 28 -5.520 3.198 -10.368 1.00 1.25 H new ATOM 0 HB2 ARG A 28 -4.421 4.712 -8.682 1.00 1.26 H new ATOM 0 HB3 ARG A 28 -5.520 5.998 -9.142 1.00 1.26 H new ATOM 0 HG2 ARG A 28 -7.111 3.635 -8.621 1.00 1.25 H new ATOM 0 HG3 ARG A 28 -5.991 3.824 -7.286 1.00 1.25 H new ATOM 0 HD2 ARG A 28 -7.464 6.267 -8.309 1.00 1.52 H new ATOM 0 HD3 ARG A 28 -8.328 5.127 -7.297 1.00 1.52 H new ATOM 0 HE ARG A 28 -5.783 5.752 -6.076 1.00 1.69 H new ATOM 0 HH11 ARG A 28 -8.980 7.116 -6.767 1.00 2.51 H new ATOM 0 HH12 ARG A 28 -8.937 8.205 -5.376 1.00 2.51 H new ATOM 0 HH21 ARG A 28 -5.780 7.162 -4.315 1.00 2.49 H new ATOM 0 HH22 ARG A 28 -7.155 8.230 -4.011 1.00 2.49 H new ATOM 453 N ILE A 29 -7.908 3.781 -10.851 1.00 1.33 N ATOM 454 CA ILE A 29 -9.256 4.024 -11.349 1.00 1.45 C ATOM 455 C ILE A 29 -10.264 3.949 -10.206 1.00 1.43 C ATOM 456 O ILE A 29 -10.116 3.153 -9.278 1.00 1.36 O ATOM 457 CB ILE A 29 -9.627 2.985 -12.411 1.00 1.51 C ATOM 458 CG1 ILE A 29 -8.543 2.947 -13.492 1.00 1.57 C ATOM 459 CG2 ILE A 29 -10.963 3.363 -13.047 1.00 1.67 C ATOM 460 CD1 ILE A 29 -8.833 1.803 -14.464 1.00 1.70 C ATOM 0 H ILE A 29 -7.788 2.891 -10.367 1.00 1.33 H new ATOM 0 HA ILE A 29 -9.281 5.020 -11.791 1.00 1.45 H new ATOM 0 HB ILE A 29 -9.709 2.004 -11.944 1.00 1.51 H new ATOM 0 HG12 ILE A 29 -8.515 3.896 -14.028 1.00 1.57 H new ATOM 0 HG13 ILE A 29 -7.563 2.810 -13.035 1.00 1.57 H new ATOM 0 HG21 ILE A 29 -11.228 2.624 -13.803 1.00 1.67 H new ATOM 0 HG22 ILE A 29 -11.737 3.390 -12.280 1.00 1.67 H new ATOM 0 HG23 ILE A 29 -10.879 4.345 -13.513 1.00 1.67 H new ATOM 0 HD11 ILE A 29 -8.062 1.775 -15.234 1.00 1.70 H new ATOM 0 HD12 ILE A 29 -8.839 0.857 -13.922 1.00 1.70 H new ATOM 0 HD13 ILE A 29 -9.806 1.960 -14.930 1.00 1.70 H new ATOM 472 N THR A 30 -11.292 4.788 -10.285 1.00 1.59 N ATOM 473 CA THR A 30 -12.325 4.812 -9.253 1.00 1.64 C ATOM 474 C THR A 30 -13.578 5.515 -9.768 1.00 1.87 C ATOM 475 O THR A 30 -14.312 6.143 -9.006 1.00 2.31 O ATOM 476 CB THR A 30 -11.818 5.543 -8.007 1.00 1.74 C ATOM 477 OG1 THR A 30 -10.863 6.522 -8.392 1.00 2.30 O ATOM 478 CG2 THR A 30 -11.168 4.541 -7.053 1.00 2.22 C ATOM 0 H THR A 30 -11.432 5.454 -11.044 1.00 1.59 H new ATOM 0 HA THR A 30 -12.568 3.781 -8.995 1.00 1.64 H new ATOM 0 HB THR A 30 -12.655 6.028 -7.504 1.00 1.74 H new ATOM 0 HG1 THR A 30 -10.776 7.191 -7.681 1.00 2.30 H new ATOM 0 HG21 THR A 30 -10.808 5.063 -6.167 1.00 2.22 H new ATOM 0 HG22 THR A 30 -11.901 3.790 -6.759 1.00 2.22 H new ATOM 0 HG23 THR A 30 -10.331 4.054 -7.552 1.00 2.22 H new ATOM 486 N SER A 31 -13.814 5.402 -11.074 1.00 2.05 N ATOM 487 CA SER A 31 -14.978 6.030 -11.684 1.00 2.29 C ATOM 488 C SER A 31 -16.233 5.205 -11.417 1.00 2.24 C ATOM 489 O SER A 31 -16.208 4.241 -10.653 1.00 2.70 O ATOM 490 CB SER A 31 -14.783 6.167 -13.195 1.00 3.07 C ATOM 491 OG SER A 31 -15.611 7.214 -13.683 1.00 3.47 O ATOM 0 H SER A 31 -13.219 4.886 -11.722 1.00 2.05 H new ATOM 0 HA SER A 31 -15.095 7.020 -11.242 1.00 2.29 H new ATOM 0 HB2 SER A 31 -13.738 6.379 -13.420 1.00 3.07 H new ATOM 0 HB3 SER A 31 -15.032 5.229 -13.692 1.00 3.07 H new ATOM 0 HG SER A 31 -15.487 7.305 -14.651 1.00 3.47 H new ATOM 497 N GLY A 32 -17.331 5.595 -12.059 1.00 2.23 N ATOM 498 CA GLY A 32 -18.596 4.885 -11.887 1.00 2.54 C ATOM 499 C GLY A 32 -18.954 4.105 -13.148 1.00 2.44 C ATOM 500 O GLY A 32 -20.120 4.020 -13.532 1.00 2.68 O ATOM 0 H GLY A 32 -17.372 6.390 -12.697 1.00 2.23 H new ATOM 0 HA2 GLY A 32 -18.523 4.203 -11.040 1.00 2.54 H new ATOM 0 HA3 GLY A 32 -19.389 5.596 -11.656 1.00 2.54 H new ATOM 504 N LYS A 33 -17.936 3.534 -13.786 1.00 2.37 N ATOM 505 CA LYS A 33 -18.152 2.759 -15.005 1.00 2.49 C ATOM 506 C LYS A 33 -17.706 1.315 -14.803 1.00 2.30 C ATOM 507 O LYS A 33 -18.384 0.376 -15.219 1.00 2.48 O ATOM 508 CB LYS A 33 -17.370 3.364 -16.172 1.00 2.87 C ATOM 509 CG LYS A 33 -17.811 4.814 -16.387 1.00 3.62 C ATOM 510 CD LYS A 33 -19.123 4.839 -17.174 1.00 4.07 C ATOM 511 CE LYS A 33 -19.360 6.245 -17.729 1.00 4.74 C ATOM 512 NZ LYS A 33 -20.690 6.297 -18.399 1.00 5.35 N ATOM 0 H LYS A 33 -16.963 3.592 -13.484 1.00 2.37 H new ATOM 0 HA LYS A 33 -19.218 2.782 -15.234 1.00 2.49 H new ATOM 0 HB2 LYS A 33 -16.300 3.325 -15.966 1.00 2.87 H new ATOM 0 HB3 LYS A 33 -17.541 2.783 -17.078 1.00 2.87 H new ATOM 0 HG2 LYS A 33 -17.942 5.311 -15.426 1.00 3.62 H new ATOM 0 HG3 LYS A 33 -17.040 5.363 -16.928 1.00 3.62 H new ATOM 0 HD2 LYS A 33 -19.084 4.117 -17.989 1.00 4.07 H new ATOM 0 HD3 LYS A 33 -19.952 4.547 -16.529 1.00 4.07 H new ATOM 0 HE2 LYS A 33 -19.318 6.978 -16.923 1.00 4.74 H new ATOM 0 HE3 LYS A 33 -18.574 6.505 -18.437 1.00 4.74 H new ATOM 0 HZ1 LYS A 33 -20.851 7.253 -18.776 1.00 5.35 H new ATOM 0 HZ2 LYS A 33 -20.713 5.609 -19.178 1.00 5.35 H new ATOM 0 HZ3 LYS A 33 -21.435 6.066 -17.711 1.00 5.35 H new ATOM 526 N CYS A 34 -16.555 1.151 -14.159 1.00 2.10 N ATOM 527 CA CYS A 34 -16.019 -0.184 -13.904 1.00 1.97 C ATOM 528 C CYS A 34 -16.830 -0.882 -12.806 1.00 2.00 C ATOM 529 O CYS A 34 -17.510 -0.222 -12.020 1.00 2.06 O ATOM 530 CB CYS A 34 -14.556 -0.101 -13.464 1.00 1.79 C ATOM 531 SG CYS A 34 -13.496 0.053 -14.923 1.00 1.82 S ATOM 0 H CYS A 34 -15.980 1.916 -13.807 1.00 2.10 H new ATOM 0 HA CYS A 34 -16.086 -0.756 -14.829 1.00 1.97 H new ATOM 0 HB2 CYS A 34 -14.411 0.754 -12.804 1.00 1.79 H new ATOM 0 HB3 CYS A 34 -14.285 -0.991 -12.896 1.00 1.79 H new ATOM 0 HG CYS A 34 -12.253 0.126 -14.550 1.00 1.82 H new ATOM 536 N PRO A 35 -16.770 -2.223 -12.734 1.00 2.03 N ATOM 537 CA PRO A 35 -17.515 -2.980 -11.712 1.00 2.12 C ATOM 538 C PRO A 35 -16.799 -3.005 -10.363 1.00 1.98 C ATOM 539 O PRO A 35 -17.428 -3.141 -9.313 1.00 2.08 O ATOM 540 CB PRO A 35 -17.572 -4.377 -12.317 1.00 2.27 C ATOM 541 CG PRO A 35 -16.404 -4.490 -13.291 1.00 2.22 C ATOM 542 CD PRO A 35 -15.969 -3.067 -13.652 1.00 2.06 C ATOM 0 HA PRO A 35 -18.490 -2.543 -11.496 1.00 2.12 H new ATOM 0 HB2 PRO A 35 -17.500 -5.137 -11.539 1.00 2.27 H new ATOM 0 HB3 PRO A 35 -18.520 -4.536 -12.831 1.00 2.27 H new ATOM 0 HG2 PRO A 35 -15.579 -5.040 -12.839 1.00 2.22 H new ATOM 0 HG3 PRO A 35 -16.701 -5.039 -14.185 1.00 2.22 H new ATOM 0 HD2 PRO A 35 -14.899 -2.923 -13.501 1.00 2.06 H new ATOM 0 HD3 PRO A 35 -16.177 -2.835 -14.697 1.00 2.06 H new ATOM 550 N GLN A 36 -15.476 -2.874 -10.405 1.00 1.80 N ATOM 551 CA GLN A 36 -14.681 -2.883 -9.181 1.00 1.69 C ATOM 552 C GLN A 36 -13.474 -1.960 -9.322 1.00 1.54 C ATOM 553 O GLN A 36 -12.821 -1.919 -10.366 1.00 1.55 O ATOM 554 CB GLN A 36 -14.193 -4.300 -8.864 1.00 1.77 C ATOM 555 CG GLN A 36 -13.515 -4.902 -10.099 1.00 1.97 C ATOM 556 CD GLN A 36 -12.357 -5.792 -9.663 1.00 2.66 C ATOM 557 OE1 GLN A 36 -12.514 -7.006 -9.529 1.00 3.13 O ATOM 558 NE2 GLN A 36 -11.190 -5.256 -9.430 1.00 3.28 N ATOM 0 H GLN A 36 -14.937 -2.762 -11.263 1.00 1.80 H new ATOM 0 HA GLN A 36 -15.315 -2.530 -8.368 1.00 1.69 H new ATOM 0 HB2 GLN A 36 -13.493 -4.275 -8.029 1.00 1.77 H new ATOM 0 HB3 GLN A 36 -15.033 -4.924 -8.558 1.00 1.77 H new ATOM 0 HG2 GLN A 36 -14.236 -5.482 -10.676 1.00 1.97 H new ATOM 0 HG3 GLN A 36 -13.151 -4.107 -10.750 1.00 1.97 H new ATOM 0 HE21 GLN A 36 -11.059 -4.250 -9.541 1.00 3.28 H new ATOM 0 HE22 GLN A 36 -10.409 -5.843 -9.137 1.00 3.28 H new ATOM 567 N LYS A 37 -13.184 -1.218 -8.256 1.00 1.47 N ATOM 568 CA LYS A 37 -12.052 -0.295 -8.265 1.00 1.36 C ATOM 569 C LYS A 37 -10.738 -1.069 -8.273 1.00 1.24 C ATOM 570 O LYS A 37 -10.672 -2.213 -7.821 1.00 1.26 O ATOM 571 CB LYS A 37 -12.089 0.610 -7.032 1.00 1.41 C ATOM 572 CG LYS A 37 -13.440 1.324 -6.961 1.00 2.00 C ATOM 573 CD LYS A 37 -13.663 1.852 -5.542 1.00 2.27 C ATOM 574 CE LYS A 37 -15.014 2.566 -5.468 1.00 2.94 C ATOM 575 NZ LYS A 37 -15.348 2.853 -4.044 1.00 3.31 N ATOM 0 H LYS A 37 -13.711 -1.237 -7.383 1.00 1.47 H new ATOM 0 HA LYS A 37 -12.122 0.316 -9.165 1.00 1.36 H new ATOM 0 HB2 LYS A 37 -11.930 0.019 -6.130 1.00 1.41 H new ATOM 0 HB3 LYS A 37 -11.282 1.341 -7.080 1.00 1.41 H new ATOM 0 HG2 LYS A 37 -13.467 2.147 -7.675 1.00 2.00 H new ATOM 0 HG3 LYS A 37 -14.241 0.638 -7.235 1.00 2.00 H new ATOM 0 HD2 LYS A 37 -13.635 1.029 -4.828 1.00 2.27 H new ATOM 0 HD3 LYS A 37 -12.862 2.538 -5.268 1.00 2.27 H new ATOM 0 HE2 LYS A 37 -14.978 3.494 -6.038 1.00 2.94 H new ATOM 0 HE3 LYS A 37 -15.790 1.946 -5.917 1.00 2.94 H new ATOM 0 HZ1 LYS A 37 -16.266 3.338 -3.994 1.00 3.31 H new ATOM 0 HZ2 LYS A 37 -15.399 1.960 -3.513 1.00 3.31 H new ATOM 0 HZ3 LYS A 37 -14.612 3.461 -3.631 1.00 3.31 H new ATOM 589 N ALA A 38 -9.691 -0.432 -8.790 1.00 1.19 N ATOM 590 CA ALA A 38 -8.379 -1.070 -8.850 1.00 1.12 C ATOM 591 C ALA A 38 -7.341 -0.107 -9.416 1.00 1.08 C ATOM 592 O ALA A 38 -7.639 1.050 -9.714 1.00 1.13 O ATOM 593 CB ALA A 38 -8.429 -2.321 -9.730 1.00 1.22 C ATOM 0 H ALA A 38 -9.723 0.514 -9.169 1.00 1.19 H new ATOM 0 HA ALA A 38 -8.098 -1.351 -7.835 1.00 1.12 H new ATOM 0 HB1 ALA A 38 -7.442 -2.783 -9.763 1.00 1.22 H new ATOM 0 HB2 ALA A 38 -9.147 -3.029 -9.316 1.00 1.22 H new ATOM 0 HB3 ALA A 38 -8.733 -2.044 -10.739 1.00 1.22 H new ATOM 599 N VAL A 39 -6.114 -0.602 -9.562 1.00 1.06 N ATOM 600 CA VAL A 39 -5.028 0.219 -10.093 1.00 1.05 C ATOM 601 C VAL A 39 -4.263 -0.549 -11.165 1.00 1.10 C ATOM 602 O VAL A 39 -4.306 -1.776 -11.224 1.00 1.14 O ATOM 603 CB VAL A 39 -4.055 0.612 -8.975 1.00 0.95 C ATOM 604 CG1 VAL A 39 -2.997 1.577 -9.516 1.00 0.89 C ATOM 605 CG2 VAL A 39 -4.827 1.298 -7.850 1.00 0.98 C ATOM 0 H VAL A 39 -5.848 -1.557 -9.323 1.00 1.06 H new ATOM 0 HA VAL A 39 -5.465 1.119 -10.526 1.00 1.05 H new ATOM 0 HB VAL A 39 -3.565 -0.286 -8.598 1.00 0.95 H new ATOM 0 HG11 VAL A 39 -2.310 1.851 -8.715 1.00 0.89 H new ATOM 0 HG12 VAL A 39 -2.442 1.095 -10.321 1.00 0.89 H new ATOM 0 HG13 VAL A 39 -3.484 2.474 -9.898 1.00 0.89 H new ATOM 0 HG21 VAL A 39 -4.137 1.578 -7.054 1.00 0.98 H new ATOM 0 HG22 VAL A 39 -5.317 2.191 -8.237 1.00 0.98 H new ATOM 0 HG23 VAL A 39 -5.579 0.614 -7.455 1.00 0.98 H new ATOM 615 N ILE A 40 -3.552 0.195 -12.003 1.00 1.16 N ATOM 616 CA ILE A 40 -2.760 -0.416 -13.068 1.00 1.25 C ATOM 617 C ILE A 40 -1.334 0.115 -13.015 1.00 1.21 C ATOM 618 O ILE A 40 -1.110 1.322 -12.936 1.00 1.20 O ATOM 619 CB ILE A 40 -3.355 -0.115 -14.447 1.00 1.40 C ATOM 620 CG1 ILE A 40 -4.865 -0.386 -14.432 1.00 1.45 C ATOM 621 CG2 ILE A 40 -2.689 -1.017 -15.487 1.00 1.53 C ATOM 622 CD1 ILE A 40 -5.619 0.923 -14.182 1.00 1.73 C ATOM 0 H ILE A 40 -3.506 1.213 -11.969 1.00 1.16 H new ATOM 0 HA ILE A 40 -2.767 -1.495 -12.915 1.00 1.25 H new ATOM 0 HB ILE A 40 -3.181 0.932 -14.697 1.00 1.40 H new ATOM 0 HG12 ILE A 40 -5.176 -0.821 -15.382 1.00 1.45 H new ATOM 0 HG13 ILE A 40 -5.107 -1.111 -13.655 1.00 1.45 H new ATOM 0 HG21 ILE A 40 -3.108 -0.808 -16.471 1.00 1.53 H new ATOM 0 HG22 ILE A 40 -1.616 -0.825 -15.501 1.00 1.53 H new ATOM 0 HG23 ILE A 40 -2.868 -2.061 -15.231 1.00 1.53 H new ATOM 0 HD11 ILE A 40 -6.692 0.729 -14.172 1.00 1.73 H new ATOM 0 HD12 ILE A 40 -5.316 1.339 -13.221 1.00 1.73 H new ATOM 0 HD13 ILE A 40 -5.387 1.634 -14.975 1.00 1.73 H new ATOM 634 N PHE A 41 -0.369 -0.799 -13.044 1.00 1.24 N ATOM 635 CA PHE A 41 1.034 -0.405 -12.983 1.00 1.23 C ATOM 636 C PHE A 41 1.726 -0.626 -14.321 1.00 1.38 C ATOM 637 O PHE A 41 1.384 -1.535 -15.077 1.00 1.49 O ATOM 638 CB PHE A 41 1.765 -1.207 -11.907 1.00 1.17 C ATOM 639 CG PHE A 41 1.405 -0.651 -10.553 1.00 1.03 C ATOM 640 CD1 PHE A 41 1.705 0.678 -10.248 1.00 1.01 C ATOM 641 CD2 PHE A 41 0.766 -1.461 -9.608 1.00 0.96 C ATOM 642 CE1 PHE A 41 1.367 1.206 -8.998 1.00 0.93 C ATOM 643 CE2 PHE A 41 0.429 -0.937 -8.355 1.00 0.87 C ATOM 644 CZ PHE A 41 0.728 0.398 -8.050 1.00 0.85 C ATOM 0 H PHE A 41 -0.529 -1.804 -13.108 1.00 1.24 H new ATOM 0 HA PHE A 41 1.067 0.657 -12.738 1.00 1.23 H new ATOM 0 HB2 PHE A 41 1.488 -2.259 -11.968 1.00 1.17 H new ATOM 0 HB3 PHE A 41 2.842 -1.152 -12.063 1.00 1.17 H new ATOM 0 HD1 PHE A 41 2.199 1.300 -10.979 1.00 1.01 H new ATOM 0 HD2 PHE A 41 0.533 -2.489 -9.845 1.00 0.96 H new ATOM 0 HE1 PHE A 41 1.598 2.235 -8.764 1.00 0.93 H new ATOM 0 HE2 PHE A 41 -0.062 -1.561 -7.623 1.00 0.87 H new ATOM 0 HZ PHE A 41 0.465 0.803 -7.084 1.00 0.85 H new ATOM 654 N LYS A 42 2.712 0.221 -14.595 1.00 1.40 N ATOM 655 CA LYS A 42 3.470 0.126 -15.838 1.00 1.55 C ATOM 656 C LYS A 42 4.958 0.025 -15.528 1.00 1.55 C ATOM 657 O LYS A 42 5.497 0.799 -14.737 1.00 1.50 O ATOM 658 CB LYS A 42 3.234 1.354 -16.721 1.00 1.64 C ATOM 659 CG LYS A 42 1.731 1.611 -16.868 1.00 2.00 C ATOM 660 CD LYS A 42 1.503 3.049 -17.338 1.00 2.06 C ATOM 661 CE LYS A 42 0.257 3.104 -18.224 1.00 2.75 C ATOM 662 NZ LYS A 42 0.012 4.511 -18.650 1.00 2.95 N ATOM 0 H LYS A 42 3.004 0.978 -13.977 1.00 1.40 H new ATOM 0 HA LYS A 42 3.133 -0.764 -16.370 1.00 1.55 H new ATOM 0 HB2 LYS A 42 3.720 2.226 -16.283 1.00 1.64 H new ATOM 0 HB3 LYS A 42 3.683 1.199 -17.702 1.00 1.64 H new ATOM 0 HG2 LYS A 42 1.300 0.911 -17.583 1.00 2.00 H new ATOM 0 HG3 LYS A 42 1.228 1.444 -15.916 1.00 2.00 H new ATOM 0 HD2 LYS A 42 1.381 3.709 -16.479 1.00 2.06 H new ATOM 0 HD3 LYS A 42 2.372 3.404 -17.892 1.00 2.06 H new ATOM 0 HE2 LYS A 42 0.391 2.466 -19.098 1.00 2.75 H new ATOM 0 HE3 LYS A 42 -0.607 2.722 -17.680 1.00 2.75 H new ATOM 0 HZ1 LYS A 42 -0.835 4.549 -19.252 1.00 2.95 H new ATOM 0 HZ2 LYS A 42 -0.133 5.108 -17.811 1.00 2.95 H new ATOM 0 HZ3 LYS A 42 0.833 4.860 -19.185 1.00 2.95 H new ATOM 676 N THR A 43 5.615 -0.939 -16.158 1.00 1.64 N ATOM 677 CA THR A 43 7.046 -1.138 -15.941 1.00 1.67 C ATOM 678 C THR A 43 7.839 -0.493 -17.080 1.00 1.80 C ATOM 679 O THR A 43 7.301 0.306 -17.846 1.00 1.84 O ATOM 680 CB THR A 43 7.379 -2.636 -15.871 1.00 1.74 C ATOM 681 OG1 THR A 43 7.258 -3.208 -17.166 1.00 1.89 O ATOM 682 CG2 THR A 43 6.418 -3.339 -14.909 1.00 1.67 C ATOM 0 H THR A 43 5.188 -1.590 -16.817 1.00 1.64 H new ATOM 0 HA THR A 43 7.319 -0.672 -14.994 1.00 1.67 H new ATOM 0 HB THR A 43 8.400 -2.760 -15.510 1.00 1.74 H new ATOM 0 HG1 THR A 43 7.472 -4.163 -17.123 1.00 1.89 H new ATOM 0 HG21 THR A 43 6.660 -4.401 -14.864 1.00 1.67 H new ATOM 0 HG22 THR A 43 6.515 -2.903 -13.915 1.00 1.67 H new ATOM 0 HG23 THR A 43 5.394 -3.215 -15.262 1.00 1.67 H new ATOM 690 N LYS A 44 9.118 -0.848 -17.186 1.00 1.88 N ATOM 691 CA LYS A 44 9.964 -0.296 -18.240 1.00 2.01 C ATOM 692 C LYS A 44 10.057 -1.263 -19.420 1.00 2.17 C ATOM 693 O LYS A 44 11.059 -1.296 -20.133 1.00 2.32 O ATOM 694 CB LYS A 44 11.371 -0.025 -17.707 1.00 2.03 C ATOM 695 CG LYS A 44 11.937 -1.303 -17.084 1.00 2.23 C ATOM 696 CD LYS A 44 13.454 -1.339 -17.281 1.00 2.47 C ATOM 697 CE LYS A 44 14.101 -0.217 -16.467 1.00 2.77 C ATOM 698 NZ LYS A 44 15.402 0.159 -17.088 1.00 3.19 N ATOM 0 H LYS A 44 9.586 -1.507 -16.563 1.00 1.88 H new ATOM 0 HA LYS A 44 9.514 0.638 -18.575 1.00 2.01 H new ATOM 0 HB2 LYS A 44 12.018 0.315 -18.515 1.00 2.03 H new ATOM 0 HB3 LYS A 44 11.343 0.772 -16.964 1.00 2.03 H new ATOM 0 HG2 LYS A 44 11.697 -1.339 -16.021 1.00 2.23 H new ATOM 0 HG3 LYS A 44 11.479 -2.178 -17.545 1.00 2.23 H new ATOM 0 HD2 LYS A 44 13.849 -2.305 -16.967 1.00 2.47 H new ATOM 0 HD3 LYS A 44 13.697 -1.223 -18.337 1.00 2.47 H new ATOM 0 HE2 LYS A 44 13.439 0.649 -16.430 1.00 2.77 H new ATOM 0 HE3 LYS A 44 14.257 -0.543 -15.439 1.00 2.77 H new ATOM 0 HZ1 LYS A 44 15.843 0.922 -16.535 1.00 3.19 H new ATOM 0 HZ2 LYS A 44 16.032 -0.668 -17.101 1.00 3.19 H new ATOM 0 HZ3 LYS A 44 15.240 0.486 -18.062 1.00 3.19 H new ATOM 712 N LEU A 45 9.000 -2.050 -19.619 1.00 2.17 N ATOM 713 CA LEU A 45 8.974 -3.013 -20.715 1.00 2.34 C ATOM 714 C LEU A 45 7.782 -2.758 -21.645 1.00 2.39 C ATOM 715 O LEU A 45 7.386 -3.636 -22.412 1.00 2.52 O ATOM 716 CB LEU A 45 8.875 -4.434 -20.156 1.00 2.37 C ATOM 717 CG LEU A 45 10.276 -5.030 -20.014 1.00 2.46 C ATOM 718 CD1 LEU A 45 10.244 -6.171 -18.997 1.00 2.44 C ATOM 719 CD2 LEU A 45 10.741 -5.568 -21.368 1.00 2.68 C ATOM 0 H LEU A 45 8.159 -2.039 -19.041 1.00 2.17 H new ATOM 0 HA LEU A 45 9.896 -2.899 -21.285 1.00 2.34 H new ATOM 0 HB2 LEU A 45 8.375 -4.420 -19.187 1.00 2.37 H new ATOM 0 HB3 LEU A 45 8.271 -5.054 -20.818 1.00 2.37 H new ATOM 0 HG LEU A 45 10.966 -4.258 -19.673 1.00 2.46 H new ATOM 0 HD11 LEU A 45 11.243 -6.596 -18.896 1.00 2.44 H new ATOM 0 HD12 LEU A 45 9.913 -5.789 -18.032 1.00 2.44 H new ATOM 0 HD13 LEU A 45 9.554 -6.943 -19.338 1.00 2.44 H new ATOM 0 HD21 LEU A 45 11.740 -5.993 -21.267 1.00 2.68 H new ATOM 0 HD22 LEU A 45 10.051 -6.340 -21.709 1.00 2.68 H new ATOM 0 HD23 LEU A 45 10.764 -4.755 -22.094 1.00 2.68 H new ATOM 731 N ALA A 46 7.216 -1.552 -21.575 1.00 2.31 N ATOM 732 CA ALA A 46 6.074 -1.207 -22.420 1.00 2.37 C ATOM 733 C ALA A 46 4.901 -2.148 -22.159 1.00 2.36 C ATOM 734 O ALA A 46 4.132 -2.470 -23.065 1.00 2.48 O ATOM 735 CB ALA A 46 6.459 -1.288 -23.900 1.00 2.57 C ATOM 0 H ALA A 46 7.525 -0.807 -20.950 1.00 2.31 H new ATOM 0 HA ALA A 46 5.777 -0.187 -22.175 1.00 2.37 H new ATOM 0 HB1 ALA A 46 5.597 -1.028 -24.515 1.00 2.57 H new ATOM 0 HB2 ALA A 46 7.273 -0.592 -24.103 1.00 2.57 H new ATOM 0 HB3 ALA A 46 6.781 -2.302 -24.137 1.00 2.57 H new ATOM 741 N LYS A 47 4.768 -2.584 -20.908 1.00 2.22 N ATOM 742 CA LYS A 47 3.679 -3.486 -20.542 1.00 2.20 C ATOM 743 C LYS A 47 2.980 -2.994 -19.279 1.00 2.02 C ATOM 744 O LYS A 47 3.607 -2.422 -18.387 1.00 1.89 O ATOM 745 CB LYS A 47 4.210 -4.902 -20.303 1.00 2.26 C ATOM 746 CG LYS A 47 5.320 -4.865 -19.251 1.00 2.67 C ATOM 747 CD LYS A 47 5.378 -6.210 -18.520 1.00 2.87 C ATOM 748 CE LYS A 47 5.812 -7.304 -19.498 1.00 3.20 C ATOM 749 NZ LYS A 47 7.289 -7.488 -19.415 1.00 3.49 N ATOM 0 H LYS A 47 5.391 -2.332 -20.141 1.00 2.22 H new ATOM 0 HA LYS A 47 2.966 -3.503 -21.367 1.00 2.20 H new ATOM 0 HB2 LYS A 47 3.401 -5.553 -19.970 1.00 2.26 H new ATOM 0 HB3 LYS A 47 4.592 -5.320 -21.234 1.00 2.26 H new ATOM 0 HG2 LYS A 47 6.279 -4.656 -19.726 1.00 2.67 H new ATOM 0 HG3 LYS A 47 5.134 -4.060 -18.540 1.00 2.67 H new ATOM 0 HD2 LYS A 47 6.079 -6.153 -17.687 1.00 2.87 H new ATOM 0 HD3 LYS A 47 4.401 -6.450 -18.099 1.00 2.87 H new ATOM 0 HE2 LYS A 47 5.305 -8.239 -19.262 1.00 3.20 H new ATOM 0 HE3 LYS A 47 5.525 -7.033 -20.514 1.00 3.20 H new ATOM 0 HZ1 LYS A 47 7.734 -7.121 -20.280 1.00 3.49 H new ATOM 0 HZ2 LYS A 47 7.657 -6.972 -18.591 1.00 3.49 H new ATOM 0 HZ3 LYS A 47 7.508 -8.500 -19.316 1.00 3.49 H new ATOM 763 N ASP A 48 1.671 -3.223 -19.215 1.00 2.03 N ATOM 764 CA ASP A 48 0.889 -2.798 -18.056 1.00 1.88 C ATOM 765 C ASP A 48 0.357 -4.013 -17.301 1.00 1.86 C ATOM 766 O ASP A 48 0.212 -5.098 -17.864 1.00 2.00 O ATOM 767 CB ASP A 48 -0.292 -1.929 -18.493 1.00 1.92 C ATOM 768 CG ASP A 48 0.225 -0.669 -19.181 1.00 1.98 C ATOM 769 OD1 ASP A 48 1.203 -0.770 -19.903 1.00 2.28 O ATOM 770 OD2 ASP A 48 -0.364 0.378 -18.974 1.00 2.27 O ATOM 0 H ASP A 48 1.134 -3.695 -19.942 1.00 2.03 H new ATOM 0 HA ASP A 48 1.543 -2.219 -17.404 1.00 1.88 H new ATOM 0 HB2 ASP A 48 -0.936 -2.488 -19.172 1.00 1.92 H new ATOM 0 HB3 ASP A 48 -0.898 -1.660 -17.628 1.00 1.92 H new ATOM 775 N ILE A 49 0.067 -3.816 -16.019 1.00 1.70 N ATOM 776 CA ILE A 49 -0.451 -4.900 -15.189 1.00 1.69 C ATOM 777 C ILE A 49 -1.510 -4.370 -14.229 1.00 1.56 C ATOM 778 O ILE A 49 -1.571 -3.173 -13.947 1.00 1.46 O ATOM 779 CB ILE A 49 0.678 -5.547 -14.382 1.00 1.66 C ATOM 780 CG1 ILE A 49 1.814 -5.946 -15.328 1.00 1.80 C ATOM 781 CG2 ILE A 49 0.151 -6.794 -13.667 1.00 1.71 C ATOM 782 CD1 ILE A 49 2.996 -6.473 -14.513 1.00 2.11 C ATOM 0 H ILE A 49 0.180 -2.925 -15.535 1.00 1.70 H new ATOM 0 HA ILE A 49 -0.896 -5.647 -15.847 1.00 1.69 H new ATOM 0 HB ILE A 49 1.048 -4.836 -13.643 1.00 1.66 H new ATOM 0 HG12 ILE A 49 1.470 -6.710 -16.025 1.00 1.80 H new ATOM 0 HG13 ILE A 49 2.124 -5.087 -15.924 1.00 1.80 H new ATOM 0 HG21 ILE A 49 0.957 -7.252 -13.094 1.00 1.71 H new ATOM 0 HG22 ILE A 49 -0.659 -6.513 -12.994 1.00 1.71 H new ATOM 0 HG23 ILE A 49 -0.221 -7.506 -14.404 1.00 1.71 H new ATOM 0 HD11 ILE A 49 3.805 -6.757 -15.187 1.00 2.11 H new ATOM 0 HD12 ILE A 49 3.346 -5.695 -13.834 1.00 2.11 H new ATOM 0 HD13 ILE A 49 2.681 -7.343 -13.937 1.00 2.11 H new ATOM 794 N CYS A 50 -2.344 -5.277 -13.729 1.00 1.60 N ATOM 795 CA CYS A 50 -3.401 -4.893 -12.797 1.00 1.51 C ATOM 796 C CYS A 50 -2.909 -5.002 -11.359 1.00 1.38 C ATOM 797 O CYS A 50 -2.125 -5.890 -11.019 1.00 1.44 O ATOM 798 CB CYS A 50 -4.626 -5.792 -12.971 1.00 1.63 C ATOM 799 SG CYS A 50 -5.399 -5.460 -14.574 1.00 1.82 S ATOM 0 H CYS A 50 -2.310 -6.272 -13.950 1.00 1.60 H new ATOM 0 HA CYS A 50 -3.676 -3.860 -13.012 1.00 1.51 H new ATOM 0 HB2 CYS A 50 -4.333 -6.840 -12.907 1.00 1.63 H new ATOM 0 HB3 CYS A 50 -5.340 -5.611 -12.167 1.00 1.63 H new ATOM 804 N ALA A 51 -3.379 -4.087 -10.518 1.00 1.23 N ATOM 805 CA ALA A 51 -2.983 -4.082 -9.112 1.00 1.13 C ATOM 806 C ALA A 51 -4.122 -3.567 -8.236 1.00 1.06 C ATOM 807 O ALA A 51 -4.913 -2.720 -8.653 1.00 1.05 O ATOM 808 CB ALA A 51 -1.758 -3.190 -8.907 1.00 1.03 C ATOM 0 H ALA A 51 -4.028 -3.346 -10.780 1.00 1.23 H new ATOM 0 HA ALA A 51 -2.742 -5.106 -8.828 1.00 1.13 H new ATOM 0 HB1 ALA A 51 -1.475 -3.197 -7.854 1.00 1.03 H new ATOM 0 HB2 ALA A 51 -0.930 -3.566 -9.508 1.00 1.03 H new ATOM 0 HB3 ALA A 51 -1.995 -2.171 -9.213 1.00 1.03 H new ATOM 814 N ASP A 52 -4.192 -4.088 -7.014 1.00 1.07 N ATOM 815 CA ASP A 52 -5.234 -3.677 -6.076 1.00 1.06 C ATOM 816 C ASP A 52 -4.692 -2.591 -5.141 1.00 0.96 C ATOM 817 O ASP A 52 -3.510 -2.601 -4.803 1.00 0.93 O ATOM 818 CB ASP A 52 -5.703 -4.875 -5.241 1.00 1.20 C ATOM 819 CG ASP A 52 -7.211 -4.800 -5.025 1.00 1.59 C ATOM 820 OD1 ASP A 52 -7.898 -4.345 -5.924 1.00 2.22 O ATOM 821 OD2 ASP A 52 -7.657 -5.198 -3.961 1.00 2.15 O ATOM 0 H ASP A 52 -3.546 -4.789 -6.652 1.00 1.07 H new ATOM 0 HA ASP A 52 -6.078 -3.285 -6.644 1.00 1.06 H new ATOM 0 HB2 ASP A 52 -5.445 -5.805 -5.747 1.00 1.20 H new ATOM 0 HB3 ASP A 52 -5.189 -4.883 -4.280 1.00 1.20 H new ATOM 826 N PRO A 53 -5.537 -1.639 -4.706 1.00 0.98 N ATOM 827 CA PRO A 53 -5.088 -0.560 -3.807 1.00 1.00 C ATOM 828 C PRO A 53 -5.000 -0.987 -2.338 1.00 1.09 C ATOM 829 O PRO A 53 -4.713 -0.171 -1.463 1.00 1.21 O ATOM 830 CB PRO A 53 -6.169 0.497 -4.002 1.00 1.10 C ATOM 831 CG PRO A 53 -7.417 -0.224 -4.494 1.00 1.13 C ATOM 832 CD PRO A 53 -6.972 -1.572 -5.070 1.00 1.07 C ATOM 0 HA PRO A 53 -4.077 -0.225 -4.041 1.00 1.00 H new ATOM 0 HB2 PRO A 53 -6.370 1.020 -3.067 1.00 1.10 H new ATOM 0 HB3 PRO A 53 -5.848 1.248 -4.724 1.00 1.10 H new ATOM 0 HG2 PRO A 53 -8.123 -0.370 -3.676 1.00 1.13 H new ATOM 0 HG3 PRO A 53 -7.928 0.368 -5.254 1.00 1.13 H new ATOM 0 HD2 PRO A 53 -7.536 -2.400 -4.639 1.00 1.07 H new ATOM 0 HD3 PRO A 53 -7.116 -1.616 -6.150 1.00 1.07 H new ATOM 840 N LYS A 54 -5.238 -2.273 -2.071 1.00 1.09 N ATOM 841 CA LYS A 54 -5.168 -2.777 -0.703 1.00 1.23 C ATOM 842 C LYS A 54 -3.946 -3.683 -0.510 1.00 1.25 C ATOM 843 O LYS A 54 -3.863 -4.421 0.472 1.00 1.42 O ATOM 844 CB LYS A 54 -6.431 -3.571 -0.364 1.00 1.34 C ATOM 845 CG LYS A 54 -6.647 -3.568 1.151 1.00 1.87 C ATOM 846 CD LYS A 54 -7.727 -4.588 1.514 1.00 2.30 C ATOM 847 CE LYS A 54 -7.670 -4.883 3.014 1.00 2.83 C ATOM 848 NZ LYS A 54 -6.694 -5.979 3.268 1.00 3.39 N ATOM 0 H LYS A 54 -5.477 -2.973 -2.774 1.00 1.09 H new ATOM 0 HA LYS A 54 -5.082 -1.917 -0.039 1.00 1.23 H new ATOM 0 HB2 LYS A 54 -7.294 -3.133 -0.866 1.00 1.34 H new ATOM 0 HB3 LYS A 54 -6.338 -4.595 -0.726 1.00 1.34 H new ATOM 0 HG2 LYS A 54 -5.716 -3.811 1.662 1.00 1.87 H new ATOM 0 HG3 LYS A 54 -6.944 -2.574 1.485 1.00 1.87 H new ATOM 0 HD2 LYS A 54 -8.711 -4.202 1.246 1.00 2.30 H new ATOM 0 HD3 LYS A 54 -7.579 -5.507 0.946 1.00 2.30 H new ATOM 0 HE2 LYS A 54 -7.377 -3.987 3.561 1.00 2.83 H new ATOM 0 HE3 LYS A 54 -8.657 -5.169 3.377 1.00 2.83 H new ATOM 0 HZ1 LYS A 54 -6.655 -6.180 4.288 1.00 3.39 H new ATOM 0 HZ2 LYS A 54 -6.992 -6.835 2.758 1.00 3.39 H new ATOM 0 HZ3 LYS A 54 -5.752 -5.689 2.936 1.00 3.39 H new ATOM 862 N LYS A 55 -2.996 -3.622 -1.448 1.00 1.14 N ATOM 863 CA LYS A 55 -1.793 -4.443 -1.347 1.00 1.19 C ATOM 864 C LYS A 55 -0.633 -3.609 -0.813 1.00 1.18 C ATOM 865 O LYS A 55 -0.668 -2.379 -0.845 1.00 1.12 O ATOM 866 CB LYS A 55 -1.412 -5.021 -2.716 1.00 1.15 C ATOM 867 CG LYS A 55 -1.971 -6.441 -2.851 1.00 1.31 C ATOM 868 CD LYS A 55 -3.482 -6.375 -3.081 1.00 1.80 C ATOM 869 CE LYS A 55 -4.106 -7.738 -2.779 1.00 2.02 C ATOM 870 NZ LYS A 55 -3.556 -8.756 -3.718 1.00 2.31 N ATOM 0 H LYS A 55 -3.037 -3.022 -2.272 1.00 1.14 H new ATOM 0 HA LYS A 55 -2.000 -5.264 -0.661 1.00 1.19 H new ATOM 0 HB2 LYS A 55 -1.806 -4.388 -3.511 1.00 1.15 H new ATOM 0 HB3 LYS A 55 -0.328 -5.035 -2.827 1.00 1.15 H new ATOM 0 HG2 LYS A 55 -1.488 -6.956 -3.682 1.00 1.31 H new ATOM 0 HG3 LYS A 55 -1.754 -7.016 -1.951 1.00 1.31 H new ATOM 0 HD2 LYS A 55 -3.925 -5.611 -2.441 1.00 1.80 H new ATOM 0 HD3 LYS A 55 -3.691 -6.088 -4.112 1.00 1.80 H new ATOM 0 HE2 LYS A 55 -3.895 -8.026 -1.749 1.00 2.02 H new ATOM 0 HE3 LYS A 55 -5.190 -7.684 -2.879 1.00 2.02 H new ATOM 0 HZ1 LYS A 55 -4.098 -9.639 -3.629 1.00 2.31 H new ATOM 0 HZ2 LYS A 55 -3.628 -8.403 -4.694 1.00 2.31 H new ATOM 0 HZ3 LYS A 55 -2.558 -8.937 -3.488 1.00 2.31 H new ATOM 884 N LYS A 56 0.390 -4.294 -0.317 1.00 1.29 N ATOM 885 CA LYS A 56 1.557 -3.613 0.229 1.00 1.34 C ATOM 886 C LYS A 56 2.401 -3.008 -0.886 1.00 1.24 C ATOM 887 O LYS A 56 2.606 -1.795 -0.946 1.00 1.23 O ATOM 888 CB LYS A 56 2.418 -4.595 1.030 1.00 1.51 C ATOM 889 CG LYS A 56 2.980 -3.899 2.269 1.00 2.15 C ATOM 890 CD LYS A 56 3.929 -2.773 1.848 1.00 2.42 C ATOM 891 CE LYS A 56 4.404 -2.015 3.089 1.00 3.16 C ATOM 892 NZ LYS A 56 4.678 -0.595 2.727 1.00 3.69 N ATOM 0 H LYS A 56 0.436 -5.312 -0.281 1.00 1.29 H new ATOM 0 HA LYS A 56 1.204 -2.816 0.883 1.00 1.34 H new ATOM 0 HB2 LYS A 56 1.822 -5.458 1.326 1.00 1.51 H new ATOM 0 HB3 LYS A 56 3.233 -4.968 0.410 1.00 1.51 H new ATOM 0 HG2 LYS A 56 2.166 -3.495 2.871 1.00 2.15 H new ATOM 0 HG3 LYS A 56 3.510 -4.619 2.893 1.00 2.15 H new ATOM 0 HD2 LYS A 56 4.784 -3.185 1.311 1.00 2.42 H new ATOM 0 HD3 LYS A 56 3.422 -2.092 1.165 1.00 2.42 H new ATOM 0 HE2 LYS A 56 3.646 -2.063 3.870 1.00 3.16 H new ATOM 0 HE3 LYS A 56 5.305 -2.480 3.490 1.00 3.16 H new ATOM 0 HZ1 LYS A 56 5.001 -0.078 3.570 1.00 3.69 H new ATOM 0 HZ2 LYS A 56 5.416 -0.560 1.995 1.00 3.69 H new ATOM 0 HZ3 LYS A 56 3.808 -0.155 2.364 1.00 3.69 H new ATOM 906 N TRP A 57 2.896 -3.875 -1.762 1.00 1.22 N ATOM 907 CA TRP A 57 3.734 -3.431 -2.877 1.00 1.16 C ATOM 908 C TRP A 57 2.993 -2.406 -3.731 1.00 1.02 C ATOM 909 O TRP A 57 3.600 -1.502 -4.302 1.00 0.98 O ATOM 910 CB TRP A 57 4.171 -4.612 -3.753 1.00 1.22 C ATOM 911 CG TRP A 57 2.977 -5.344 -4.280 1.00 1.22 C ATOM 912 CD1 TRP A 57 2.297 -6.304 -3.613 1.00 1.32 C ATOM 913 CD2 TRP A 57 2.324 -5.205 -5.575 1.00 1.16 C ATOM 914 NE1 TRP A 57 1.264 -6.758 -4.413 1.00 1.33 N ATOM 915 CE2 TRP A 57 1.240 -6.111 -5.633 1.00 1.24 C ATOM 916 CE3 TRP A 57 2.564 -4.386 -6.695 1.00 1.09 C ATOM 917 CZ2 TRP A 57 0.423 -6.203 -6.760 1.00 1.26 C ATOM 918 CZ3 TRP A 57 1.744 -4.477 -7.831 1.00 1.11 C ATOM 919 CH2 TRP A 57 0.674 -5.383 -7.862 1.00 1.20 C ATOM 0 H TRP A 57 2.735 -4.882 -1.726 1.00 1.22 H new ATOM 0 HA TRP A 57 4.625 -2.968 -2.452 1.00 1.16 H new ATOM 0 HB2 TRP A 57 4.779 -4.251 -4.583 1.00 1.22 H new ATOM 0 HB3 TRP A 57 4.795 -5.292 -3.172 1.00 1.22 H new ATOM 0 HD1 TRP A 57 2.524 -6.658 -2.618 1.00 1.32 H new ATOM 0 HE1 TRP A 57 0.601 -7.482 -4.136 1.00 1.33 H new ATOM 0 HE3 TRP A 57 3.384 -3.683 -6.680 1.00 1.09 H new ATOM 0 HZ2 TRP A 57 -0.398 -6.904 -6.780 1.00 1.26 H new ATOM 0 HZ3 TRP A 57 1.938 -3.846 -8.686 1.00 1.11 H new ATOM 0 HH2 TRP A 57 0.045 -5.446 -8.737 1.00 1.20 H new ATOM 930 N VAL A 58 1.669 -2.539 -3.789 1.00 0.97 N ATOM 931 CA VAL A 58 0.868 -1.592 -4.553 1.00 0.87 C ATOM 932 C VAL A 58 0.836 -0.265 -3.810 1.00 0.89 C ATOM 933 O VAL A 58 0.879 0.804 -4.416 1.00 0.88 O ATOM 934 CB VAL A 58 -0.569 -2.099 -4.745 1.00 0.86 C ATOM 935 CG1 VAL A 58 -1.378 -1.073 -5.554 1.00 0.81 C ATOM 936 CG2 VAL A 58 -0.549 -3.433 -5.497 1.00 0.93 C ATOM 0 H VAL A 58 1.140 -3.278 -3.326 1.00 0.97 H new ATOM 0 HA VAL A 58 1.319 -1.472 -5.538 1.00 0.87 H new ATOM 0 HB VAL A 58 -1.031 -2.238 -3.768 1.00 0.86 H new ATOM 0 HG11 VAL A 58 -2.397 -1.437 -5.688 1.00 0.81 H new ATOM 0 HG12 VAL A 58 -1.399 -0.123 -5.020 1.00 0.81 H new ATOM 0 HG13 VAL A 58 -0.913 -0.930 -6.529 1.00 0.81 H new ATOM 0 HG21 VAL A 58 -1.570 -3.790 -5.632 1.00 0.93 H new ATOM 0 HG22 VAL A 58 -0.082 -3.294 -6.472 1.00 0.93 H new ATOM 0 HG23 VAL A 58 0.019 -4.166 -4.923 1.00 0.93 H new ATOM 946 N GLN A 59 0.765 -0.352 -2.485 1.00 0.99 N ATOM 947 CA GLN A 59 0.733 0.850 -1.662 1.00 1.08 C ATOM 948 C GLN A 59 2.058 1.580 -1.786 1.00 1.13 C ATOM 949 O GLN A 59 2.106 2.791 -2.000 1.00 1.21 O ATOM 950 CB GLN A 59 0.477 0.501 -0.196 1.00 1.22 C ATOM 951 CG GLN A 59 -1.026 0.555 0.087 1.00 1.67 C ATOM 952 CD GLN A 59 -1.258 1.004 1.526 1.00 2.01 C ATOM 953 OE1 GLN A 59 -0.546 0.581 2.438 1.00 2.67 O ATOM 954 NE2 GLN A 59 -2.221 1.845 1.787 1.00 2.31 N ATOM 0 H GLN A 59 0.729 -1.229 -1.965 1.00 0.99 H new ATOM 0 HA GLN A 59 -0.079 1.489 -2.011 1.00 1.08 H new ATOM 0 HB2 GLN A 59 0.864 -0.494 0.025 1.00 1.22 H new ATOM 0 HB3 GLN A 59 1.005 1.200 0.453 1.00 1.22 H new ATOM 0 HG2 GLN A 59 -1.512 1.245 -0.603 1.00 1.67 H new ATOM 0 HG3 GLN A 59 -1.473 -0.426 -0.075 1.00 1.67 H new ATOM 0 HE21 GLN A 59 -2.811 2.195 1.032 1.00 2.31 H new ATOM 0 HE22 GLN A 59 -2.384 2.152 2.746 1.00 2.31 H new ATOM 963 N ASP A 60 3.138 0.821 -1.676 1.00 1.13 N ATOM 964 CA ASP A 60 4.465 1.399 -1.809 1.00 1.20 C ATOM 965 C ASP A 60 4.672 1.849 -3.251 1.00 1.12 C ATOM 966 O ASP A 60 5.362 2.830 -3.519 1.00 1.20 O ATOM 967 CB ASP A 60 5.542 0.374 -1.435 1.00 1.26 C ATOM 968 CG ASP A 60 6.651 1.059 -0.642 1.00 1.41 C ATOM 969 OD1 ASP A 60 6.331 1.731 0.324 1.00 1.87 O ATOM 970 OD2 ASP A 60 7.802 0.901 -1.013 1.00 1.75 O ATOM 0 H ASP A 60 3.123 -0.183 -1.497 1.00 1.13 H new ATOM 0 HA ASP A 60 4.548 2.251 -1.134 1.00 1.20 H new ATOM 0 HB2 ASP A 60 5.103 -0.430 -0.844 1.00 1.26 H new ATOM 0 HB3 ASP A 60 5.954 -0.081 -2.336 1.00 1.26 H new ATOM 975 N SER A 61 4.052 1.117 -4.176 1.00 1.01 N ATOM 976 CA SER A 61 4.157 1.441 -5.591 1.00 0.96 C ATOM 977 C SER A 61 3.515 2.792 -5.876 1.00 0.98 C ATOM 978 O SER A 61 4.143 3.680 -6.454 1.00 1.05 O ATOM 979 CB SER A 61 3.468 0.372 -6.439 1.00 0.90 C ATOM 980 OG SER A 61 4.326 -0.756 -6.560 1.00 0.96 O ATOM 0 H SER A 61 3.476 0.301 -3.969 1.00 1.01 H new ATOM 0 HA SER A 61 5.215 1.480 -5.849 1.00 0.96 H new ATOM 0 HB2 SER A 61 2.525 0.078 -5.979 1.00 0.90 H new ATOM 0 HB3 SER A 61 3.231 0.771 -7.425 1.00 0.90 H new ATOM 0 HG SER A 61 4.438 -1.177 -5.682 1.00 0.96 H new ATOM 986 N MET A 62 2.257 2.944 -5.470 1.00 0.97 N ATOM 987 CA MET A 62 1.556 4.204 -5.701 1.00 1.03 C ATOM 988 C MET A 62 2.241 5.340 -4.945 1.00 1.17 C ATOM 989 O MET A 62 2.401 6.441 -5.470 1.00 1.25 O ATOM 990 CB MET A 62 0.088 4.111 -5.266 1.00 1.03 C ATOM 991 CG MET A 62 0.001 3.755 -3.780 1.00 1.58 C ATOM 992 SD MET A 62 -1.733 3.509 -3.321 1.00 1.92 S ATOM 993 CE MET A 62 -1.923 5.017 -2.339 1.00 1.85 C ATOM 0 H MET A 62 1.712 2.228 -4.990 1.00 0.97 H new ATOM 0 HA MET A 62 1.588 4.409 -6.771 1.00 1.03 H new ATOM 0 HB2 MET A 62 -0.415 5.060 -5.450 1.00 1.03 H new ATOM 0 HB3 MET A 62 -0.428 3.356 -5.859 1.00 1.03 H new ATOM 0 HG2 MET A 62 0.574 2.850 -3.577 1.00 1.58 H new ATOM 0 HG3 MET A 62 0.439 4.551 -3.178 1.00 1.58 H new ATOM 0 HE1 MET A 62 -2.939 5.072 -1.949 1.00 1.85 H new ATOM 0 HE2 MET A 62 -1.216 5.002 -1.509 1.00 1.85 H new ATOM 0 HE3 MET A 62 -1.728 5.887 -2.966 1.00 1.85 H new ATOM 1003 N LYS A 63 2.653 5.057 -3.713 1.00 1.24 N ATOM 1004 CA LYS A 63 3.330 6.063 -2.901 1.00 1.40 C ATOM 1005 C LYS A 63 4.687 6.390 -3.511 1.00 1.44 C ATOM 1006 O LYS A 63 5.132 7.538 -3.503 1.00 1.58 O ATOM 1007 CB LYS A 63 3.530 5.557 -1.471 1.00 1.47 C ATOM 1008 CG LYS A 63 2.339 5.978 -0.608 1.00 1.72 C ATOM 1009 CD LYS A 63 2.659 7.296 0.101 1.00 1.92 C ATOM 1010 CE LYS A 63 1.384 8.131 0.230 1.00 2.24 C ATOM 1011 NZ LYS A 63 0.941 8.573 -1.121 1.00 2.73 N ATOM 0 H LYS A 63 2.532 4.151 -3.259 1.00 1.24 H new ATOM 0 HA LYS A 63 2.710 6.959 -2.876 1.00 1.40 H new ATOM 0 HB2 LYS A 63 3.628 4.471 -1.469 1.00 1.47 H new ATOM 0 HB3 LYS A 63 4.454 5.962 -1.057 1.00 1.47 H new ATOM 0 HG2 LYS A 63 1.450 6.094 -1.228 1.00 1.72 H new ATOM 0 HG3 LYS A 63 2.117 5.203 0.126 1.00 1.72 H new ATOM 0 HD2 LYS A 63 3.077 7.098 1.088 1.00 1.92 H new ATOM 0 HD3 LYS A 63 3.413 7.849 -0.460 1.00 1.92 H new ATOM 0 HE2 LYS A 63 0.599 7.544 0.708 1.00 2.24 H new ATOM 0 HE3 LYS A 63 1.567 8.997 0.866 1.00 2.24 H new ATOM 0 HZ1 LYS A 63 0.477 9.501 -1.048 1.00 2.73 H new ATOM 0 HZ2 LYS A 63 1.766 8.647 -1.750 1.00 2.73 H new ATOM 0 HZ3 LYS A 63 0.270 7.880 -1.510 1.00 2.73 H new ATOM 1025 N TYR A 64 5.331 5.362 -4.050 1.00 1.34 N ATOM 1026 CA TYR A 64 6.633 5.527 -4.680 1.00 1.39 C ATOM 1027 C TYR A 64 6.497 6.421 -5.909 1.00 1.43 C ATOM 1028 O TYR A 64 7.207 7.416 -6.056 1.00 1.56 O ATOM 1029 CB TYR A 64 7.192 4.143 -5.073 1.00 1.30 C ATOM 1030 CG TYR A 64 8.420 4.269 -5.953 1.00 1.35 C ATOM 1031 CD1 TYR A 64 9.618 4.768 -5.428 1.00 1.43 C ATOM 1032 CD2 TYR A 64 8.352 3.881 -7.296 1.00 1.54 C ATOM 1033 CE1 TYR A 64 10.748 4.877 -6.249 1.00 1.50 C ATOM 1034 CE2 TYR A 64 9.478 3.991 -8.116 1.00 1.59 C ATOM 1035 CZ TYR A 64 10.678 4.488 -7.593 1.00 1.48 C ATOM 1036 OH TYR A 64 11.792 4.596 -8.402 1.00 1.57 O ATOM 0 H TYR A 64 4.973 4.407 -4.063 1.00 1.34 H new ATOM 0 HA TYR A 64 7.324 5.999 -3.982 1.00 1.39 H new ATOM 0 HB2 TYR A 64 7.444 3.582 -4.173 1.00 1.30 H new ATOM 0 HB3 TYR A 64 6.424 3.575 -5.598 1.00 1.30 H new ATOM 0 HD1 TYR A 64 9.671 5.068 -4.392 1.00 1.43 H new ATOM 0 HD2 TYR A 64 7.427 3.496 -7.699 1.00 1.54 H new ATOM 0 HE1 TYR A 64 11.673 5.261 -5.846 1.00 1.50 H new ATOM 0 HE2 TYR A 64 9.423 3.693 -9.153 1.00 1.59 H new ATOM 0 HH TYR A 64 11.573 4.283 -9.304 1.00 1.57 H new ATOM 1046 N LEU A 65 5.575 6.052 -6.784 1.00 1.34 N ATOM 1047 CA LEU A 65 5.346 6.821 -7.997 1.00 1.41 C ATOM 1048 C LEU A 65 4.808 8.197 -7.646 1.00 1.53 C ATOM 1049 O LEU A 65 5.189 9.202 -8.242 1.00 1.67 O ATOM 1050 CB LEU A 65 4.358 6.094 -8.900 1.00 1.32 C ATOM 1051 CG LEU A 65 5.081 4.933 -9.574 1.00 1.27 C ATOM 1052 CD1 LEU A 65 4.067 4.008 -10.241 1.00 1.21 C ATOM 1053 CD2 LEU A 65 6.038 5.491 -10.623 1.00 1.41 C ATOM 0 H LEU A 65 4.978 5.232 -6.679 1.00 1.34 H new ATOM 0 HA LEU A 65 6.293 6.933 -8.526 1.00 1.41 H new ATOM 0 HB2 LEU A 65 3.513 5.727 -8.318 1.00 1.32 H new ATOM 0 HB3 LEU A 65 3.957 6.776 -9.649 1.00 1.32 H new ATOM 0 HG LEU A 65 5.639 4.365 -8.830 1.00 1.27 H new ATOM 0 HD11 LEU A 65 4.590 3.181 -10.721 1.00 1.21 H new ATOM 0 HD12 LEU A 65 3.382 3.617 -9.489 1.00 1.21 H new ATOM 0 HD13 LEU A 65 3.504 4.565 -10.990 1.00 1.21 H new ATOM 0 HD21 LEU A 65 6.561 4.669 -11.112 1.00 1.41 H new ATOM 0 HD22 LEU A 65 5.475 6.056 -11.366 1.00 1.41 H new ATOM 0 HD23 LEU A 65 6.763 6.147 -10.142 1.00 1.41 H new ATOM 1065 N ASP A 66 3.926 8.228 -6.657 1.00 1.50 N ATOM 1066 CA ASP A 66 3.342 9.489 -6.207 1.00 1.63 C ATOM 1067 C ASP A 66 4.441 10.431 -5.722 1.00 1.79 C ATOM 1068 O ASP A 66 4.340 11.650 -5.861 1.00 1.95 O ATOM 1069 CB ASP A 66 2.353 9.252 -5.063 1.00 1.59 C ATOM 1070 CG ASP A 66 0.971 8.956 -5.638 1.00 1.51 C ATOM 1071 OD1 ASP A 66 0.493 9.761 -6.421 1.00 1.79 O ATOM 1072 OD2 ASP A 66 0.412 7.931 -5.286 1.00 1.88 O ATOM 0 H ASP A 66 3.600 7.404 -6.153 1.00 1.50 H new ATOM 0 HA ASP A 66 2.815 9.936 -7.050 1.00 1.63 H new ATOM 0 HB2 ASP A 66 2.688 8.418 -4.446 1.00 1.59 H new ATOM 0 HB3 ASP A 66 2.310 10.129 -4.418 1.00 1.59 H new ATOM 1077 N GLN A 67 5.495 9.847 -5.154 1.00 1.77 N ATOM 1078 CA GLN A 67 6.613 10.637 -4.655 1.00 1.93 C ATOM 1079 C GLN A 67 7.676 10.860 -5.739 1.00 1.94 C ATOM 1080 O GLN A 67 8.788 11.296 -5.441 1.00 1.94 O ATOM 1081 CB GLN A 67 7.266 9.937 -3.463 1.00 1.99 C ATOM 1082 CG GLN A 67 7.989 10.971 -2.596 1.00 2.39 C ATOM 1083 CD GLN A 67 8.256 10.383 -1.216 1.00 2.65 C ATOM 1084 OE1 GLN A 67 8.866 9.321 -1.094 1.00 3.11 O ATOM 1085 NE2 GLN A 67 7.831 11.015 -0.157 1.00 3.00 N ATOM 0 H GLN A 67 5.596 8.840 -5.030 1.00 1.77 H new ATOM 0 HA GLN A 67 6.214 11.604 -4.350 1.00 1.93 H new ATOM 0 HB2 GLN A 67 6.510 9.418 -2.874 1.00 1.99 H new ATOM 0 HB3 GLN A 67 7.971 9.183 -3.812 1.00 1.99 H new ATOM 0 HG2 GLN A 67 8.928 11.262 -3.066 1.00 2.39 H new ATOM 0 HG3 GLN A 67 7.384 11.873 -2.507 1.00 2.39 H new ATOM 0 HE21 GLN A 67 7.325 11.895 -0.257 1.00 3.00 H new ATOM 0 HE22 GLN A 67 8.004 10.629 0.771 1.00 3.00 H new