USER MOD reduce.3.24.130724 H: found=0, std=0, add=505, rem=0, adj=10 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 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 56 LYS NZ :NH3+ 170:sc= -0.74 (180deg=-0.973) USER MOD Single : A 12 ASN : amide:sc= -0.0182 K(o=-0.018,f=-1) USER MOD Single : A 15 ASN : amide:sc= -0.485 X(o=-0.49,f=-0.0064) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot -103:sc= 0.153 USER MOD Single : A 26 TYR OH : rot -5:sc= 0.933 USER MOD Single : A 30 THR OG1 : rot 140:sc= -2.95 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 -170:sc= -0.132 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= 0.0165 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 SER OG : rot 87:sc= 0.875 USER MOD Single : A 62 MET CE :methyl -127:sc= -0.639 (180deg=-1.33) 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= -0.034 X(o=-0.034,f=-0.034) USER MOD ----------------------------------------------------------------- ATOM 113 N CYS A 10 -9.468 -3.876 -14.938 1.00 1.73 N ATOM 114 CA CYS A 10 -8.620 -4.921 -14.368 1.00 1.73 C ATOM 115 C CYS A 10 -9.417 -5.778 -13.388 1.00 1.76 C ATOM 116 O CYS A 10 -10.007 -5.271 -12.434 1.00 2.04 O ATOM 117 CB CYS A 10 -7.425 -4.303 -13.635 1.00 1.70 C ATOM 118 SG CYS A 10 -6.034 -4.126 -14.781 1.00 2.06 S ATOM 0 HA CYS A 10 -8.259 -5.545 -15.186 1.00 1.73 H new ATOM 0 HB2 CYS A 10 -7.699 -3.330 -13.227 1.00 1.70 H new ATOM 0 HB3 CYS A 10 -7.137 -4.932 -12.793 1.00 1.70 H new ATOM 123 N PHE A 11 -9.424 -7.084 -13.638 1.00 1.84 N ATOM 124 CA PHE A 11 -10.150 -8.012 -12.775 1.00 1.87 C ATOM 125 C PHE A 11 -9.180 -8.953 -12.067 1.00 1.89 C ATOM 126 O PHE A 11 -9.358 -9.285 -10.895 1.00 2.03 O ATOM 127 CB PHE A 11 -11.142 -8.840 -13.593 1.00 2.02 C ATOM 128 CG PHE A 11 -12.388 -8.027 -13.846 1.00 2.03 C ATOM 129 CD1 PHE A 11 -13.233 -7.692 -12.780 1.00 2.35 C ATOM 130 CD2 PHE A 11 -12.699 -7.608 -15.145 1.00 2.39 C ATOM 131 CE1 PHE A 11 -14.389 -6.938 -13.016 1.00 2.43 C ATOM 132 CE2 PHE A 11 -13.855 -6.854 -15.380 1.00 2.43 C ATOM 133 CZ PHE A 11 -14.700 -6.520 -14.315 1.00 2.16 C ATOM 0 H PHE A 11 -8.941 -7.521 -14.423 1.00 1.84 H new ATOM 0 HA PHE A 11 -10.693 -7.426 -12.033 1.00 1.87 H new ATOM 0 HB2 PHE A 11 -10.690 -9.137 -14.540 1.00 2.02 H new ATOM 0 HB3 PHE A 11 -11.395 -9.756 -13.059 1.00 2.02 H new ATOM 0 HD1 PHE A 11 -12.993 -8.015 -11.778 1.00 2.35 H new ATOM 0 HD2 PHE A 11 -12.047 -7.866 -15.966 1.00 2.39 H new ATOM 0 HE1 PHE A 11 -15.041 -6.679 -12.195 1.00 2.43 H new ATOM 0 HE2 PHE A 11 -14.095 -6.530 -16.382 1.00 2.43 H new ATOM 0 HZ PHE A 11 -15.592 -5.939 -14.496 1.00 2.16 H new ATOM 143 N ASN A 12 -8.156 -9.382 -12.797 1.00 1.97 N ATOM 144 CA ASN A 12 -7.159 -10.289 -12.235 1.00 2.02 C ATOM 145 C ASN A 12 -6.047 -9.503 -11.548 1.00 1.88 C ATOM 146 O ASN A 12 -5.032 -9.171 -12.161 1.00 1.90 O ATOM 147 CB ASN A 12 -6.548 -11.162 -13.334 1.00 2.19 C ATOM 148 CG ASN A 12 -5.681 -12.246 -12.701 1.00 2.61 C ATOM 149 OD1 ASN A 12 -6.020 -12.784 -11.646 1.00 3.12 O ATOM 150 ND2 ASN A 12 -4.572 -12.602 -13.288 1.00 3.11 N ATOM 0 H ASN A 12 -7.994 -9.120 -13.769 1.00 1.97 H new ATOM 0 HA ASN A 12 -7.659 -10.924 -11.503 1.00 2.02 H new ATOM 0 HB2 ASN A 12 -7.337 -11.617 -13.933 1.00 2.19 H new ATOM 0 HB3 ASN A 12 -5.949 -10.550 -14.008 1.00 2.19 H new ATOM 0 HD21 ASN A 12 -3.985 -13.326 -12.873 1.00 3.11 H new ATOM 0 HD22 ASN A 12 -4.292 -12.156 -14.162 1.00 3.11 H new ATOM 157 N LEU A 13 -6.249 -9.212 -10.267 1.00 1.77 N ATOM 158 CA LEU A 13 -5.255 -8.466 -9.499 1.00 1.64 C ATOM 159 C LEU A 13 -3.949 -9.248 -9.421 1.00 1.72 C ATOM 160 O LEU A 13 -3.947 -10.469 -9.256 1.00 1.94 O ATOM 161 CB LEU A 13 -5.764 -8.201 -8.083 1.00 1.56 C ATOM 162 CG LEU A 13 -7.030 -7.347 -8.149 1.00 1.51 C ATOM 163 CD1 LEU A 13 -7.831 -7.521 -6.859 1.00 1.49 C ATOM 164 CD2 LEU A 13 -6.643 -5.875 -8.313 1.00 1.39 C ATOM 0 H LEU A 13 -7.082 -9.477 -9.742 1.00 1.77 H new ATOM 0 HA LEU A 13 -5.080 -7.516 -10.004 1.00 1.64 H new ATOM 0 HB2 LEU A 13 -5.974 -9.144 -7.578 1.00 1.56 H new ATOM 0 HB3 LEU A 13 -4.998 -7.691 -7.499 1.00 1.56 H new ATOM 0 HG LEU A 13 -7.636 -7.662 -8.998 1.00 1.51 H new ATOM 0 HD11 LEU A 13 -8.734 -6.912 -6.906 1.00 1.49 H new ATOM 0 HD12 LEU A 13 -8.106 -8.569 -6.740 1.00 1.49 H new ATOM 0 HD13 LEU A 13 -7.225 -7.206 -6.009 1.00 1.49 H new ATOM 0 HD21 LEU A 13 -7.545 -5.265 -8.360 1.00 1.39 H new ATOM 0 HD22 LEU A 13 -6.037 -5.561 -7.463 1.00 1.39 H new ATOM 0 HD23 LEU A 13 -6.071 -5.749 -9.233 1.00 1.39 H new ATOM 176 N ALA A 14 -2.837 -8.531 -9.543 1.00 1.59 N ATOM 177 CA ALA A 14 -1.524 -9.166 -9.486 1.00 1.66 C ATOM 178 C ALA A 14 -1.213 -9.622 -8.065 1.00 1.65 C ATOM 179 O ALA A 14 -1.488 -8.915 -7.096 1.00 1.57 O ATOM 180 CB ALA A 14 -0.437 -8.191 -9.945 1.00 1.59 C ATOM 0 H ALA A 14 -2.817 -7.521 -9.681 1.00 1.59 H new ATOM 0 HA ALA A 14 -1.540 -10.031 -10.150 1.00 1.66 H new ATOM 0 HB1 ALA A 14 0.535 -8.681 -9.896 1.00 1.59 H new ATOM 0 HB2 ALA A 14 -0.636 -7.881 -10.971 1.00 1.59 H new ATOM 0 HB3 ALA A 14 -0.435 -7.316 -9.295 1.00 1.59 H new ATOM 186 N ASN A 15 -0.636 -10.815 -7.952 1.00 1.79 N ATOM 187 CA ASN A 15 -0.287 -11.361 -6.644 1.00 1.82 C ATOM 188 C ASN A 15 1.196 -11.149 -6.360 1.00 1.80 C ATOM 189 O ASN A 15 1.602 -10.942 -5.217 1.00 1.76 O ATOM 190 CB ASN A 15 -0.597 -12.857 -6.586 1.00 2.04 C ATOM 191 CG ASN A 15 -2.108 -13.064 -6.578 1.00 2.36 C ATOM 192 OD1 ASN A 15 -2.674 -13.511 -5.581 1.00 2.95 O ATOM 193 ND2 ASN A 15 -2.801 -12.760 -7.641 1.00 2.78 N ATOM 0 H ASN A 15 -0.402 -11.417 -8.741 1.00 1.79 H new ATOM 0 HA ASN A 15 -0.881 -10.840 -5.893 1.00 1.82 H new ATOM 0 HB2 ASN A 15 -0.154 -13.364 -7.443 1.00 2.04 H new ATOM 0 HB3 ASN A 15 -0.154 -13.296 -5.692 1.00 2.04 H new ATOM 0 HD21 ASN A 15 -3.812 -12.893 -7.646 1.00 2.78 H new ATOM 0 HD22 ASN A 15 -2.331 -12.389 -8.467 1.00 2.78 H new ATOM 200 N ARG A 16 1.999 -11.204 -7.419 1.00 1.88 N ATOM 201 CA ARG A 16 3.439 -11.015 -7.280 1.00 1.89 C ATOM 202 C ARG A 16 3.763 -9.535 -7.112 1.00 1.70 C ATOM 203 O ARG A 16 3.175 -8.676 -7.770 1.00 1.66 O ATOM 204 CB ARG A 16 4.170 -11.552 -8.515 1.00 2.03 C ATOM 205 CG ARG A 16 4.173 -13.087 -8.485 1.00 2.27 C ATOM 206 CD ARG A 16 3.836 -13.632 -9.876 1.00 2.52 C ATOM 207 NE ARG A 16 4.925 -13.357 -10.817 1.00 3.05 N ATOM 208 CZ ARG A 16 4.823 -13.634 -12.125 1.00 3.51 C ATOM 209 NH1 ARG A 16 3.735 -14.169 -12.624 1.00 3.65 N ATOM 210 NH2 ARG A 16 5.826 -13.366 -12.916 1.00 4.27 N ATOM 0 H ARG A 16 1.681 -11.376 -8.373 1.00 1.88 H new ATOM 0 HA ARG A 16 3.771 -11.563 -6.398 1.00 1.89 H new ATOM 0 HB2 ARG A 16 3.681 -11.197 -9.422 1.00 2.03 H new ATOM 0 HB3 ARG A 16 5.193 -11.177 -8.536 1.00 2.03 H new ATOM 0 HG2 ARG A 16 5.150 -13.452 -8.168 1.00 2.27 H new ATOM 0 HG3 ARG A 16 3.446 -13.447 -7.757 1.00 2.27 H new ATOM 0 HD2 ARG A 16 3.661 -14.706 -9.819 1.00 2.52 H new ATOM 0 HD3 ARG A 16 2.913 -13.177 -10.237 1.00 2.52 H new ATOM 0 HE ARG A 16 5.788 -12.942 -10.466 1.00 3.05 H new ATOM 0 HH11 ARG A 16 2.946 -14.382 -12.014 1.00 3.65 H new ATOM 0 HH12 ARG A 16 3.678 -14.372 -13.622 1.00 3.65 H new ATOM 0 HH21 ARG A 16 6.677 -12.950 -12.538 1.00 4.27 H new ATOM 0 HH22 ARG A 16 5.759 -13.573 -13.913 1.00 4.27 H new ATOM 224 N LYS A 17 4.703 -9.244 -6.216 1.00 1.67 N ATOM 225 CA LYS A 17 5.095 -7.860 -5.962 1.00 1.53 C ATOM 226 C LYS A 17 5.910 -7.312 -7.129 1.00 1.51 C ATOM 227 O LYS A 17 6.866 -7.937 -7.590 1.00 1.61 O ATOM 228 CB LYS A 17 5.929 -7.762 -4.683 1.00 1.59 C ATOM 229 CG LYS A 17 5.181 -8.429 -3.526 1.00 1.98 C ATOM 230 CD LYS A 17 6.162 -8.723 -2.389 1.00 2.07 C ATOM 231 CE LYS A 17 5.742 -10.007 -1.670 1.00 2.71 C ATOM 232 NZ LYS A 17 6.947 -10.673 -1.101 1.00 3.18 N ATOM 0 H LYS A 17 5.202 -9.938 -5.660 1.00 1.67 H new ATOM 0 HA LYS A 17 4.185 -7.272 -5.846 1.00 1.53 H new ATOM 0 HB2 LYS A 17 6.895 -8.244 -4.830 1.00 1.59 H new ATOM 0 HB3 LYS A 17 6.127 -6.717 -4.446 1.00 1.59 H new ATOM 0 HG2 LYS A 17 4.381 -7.778 -3.172 1.00 1.98 H new ATOM 0 HG3 LYS A 17 4.713 -9.353 -3.866 1.00 1.98 H new ATOM 0 HD2 LYS A 17 7.172 -8.829 -2.785 1.00 2.07 H new ATOM 0 HD3 LYS A 17 6.181 -7.890 -1.686 1.00 2.07 H new ATOM 0 HE2 LYS A 17 5.032 -9.776 -0.876 1.00 2.71 H new ATOM 0 HE3 LYS A 17 5.237 -10.677 -2.365 1.00 2.71 H new ATOM 0 HZ1 LYS A 17 6.663 -11.546 -0.612 1.00 3.18 H new ATOM 0 HZ2 LYS A 17 7.610 -10.906 -1.868 1.00 3.18 H new ATOM 0 HZ3 LYS A 17 7.411 -10.033 -0.425 1.00 3.18 H new ATOM 246 N ILE A 18 5.519 -6.131 -7.600 1.00 1.40 N ATOM 247 CA ILE A 18 6.215 -5.491 -8.713 1.00 1.41 C ATOM 248 C ILE A 18 7.348 -4.602 -8.179 1.00 1.34 C ATOM 249 O ILE A 18 7.175 -3.927 -7.165 1.00 1.25 O ATOM 250 CB ILE A 18 5.231 -4.631 -9.516 1.00 1.35 C ATOM 251 CG1 ILE A 18 4.051 -5.497 -9.964 1.00 1.44 C ATOM 252 CG2 ILE A 18 5.928 -4.050 -10.749 1.00 1.42 C ATOM 253 CD1 ILE A 18 2.991 -4.616 -10.627 1.00 1.39 C ATOM 0 H ILE A 18 4.730 -5.601 -7.232 1.00 1.40 H new ATOM 0 HA ILE A 18 6.634 -6.263 -9.358 1.00 1.41 H new ATOM 0 HB ILE A 18 4.875 -3.815 -8.888 1.00 1.35 H new ATOM 0 HG12 ILE A 18 4.392 -6.261 -10.662 1.00 1.44 H new ATOM 0 HG13 ILE A 18 3.622 -6.017 -9.107 1.00 1.44 H new ATOM 0 HG21 ILE A 18 5.222 -3.441 -11.313 1.00 1.42 H new ATOM 0 HG22 ILE A 18 6.769 -3.432 -10.434 1.00 1.42 H new ATOM 0 HG23 ILE A 18 6.290 -4.863 -11.379 1.00 1.42 H new ATOM 0 HD11 ILE A 18 2.152 -5.234 -10.945 1.00 1.39 H new ATOM 0 HD12 ILE A 18 2.642 -3.869 -9.915 1.00 1.39 H new ATOM 0 HD13 ILE A 18 3.423 -4.117 -11.494 1.00 1.39 H new ATOM 265 N PRO A 19 8.522 -4.585 -8.840 1.00 1.42 N ATOM 266 CA PRO A 19 9.650 -3.754 -8.378 1.00 1.41 C ATOM 267 C PRO A 19 9.479 -2.278 -8.718 1.00 1.34 C ATOM 268 O PRO A 19 8.728 -1.910 -9.622 1.00 1.33 O ATOM 269 CB PRO A 19 10.835 -4.356 -9.119 1.00 1.55 C ATOM 270 CG PRO A 19 10.279 -5.063 -10.349 1.00 1.63 C ATOM 271 CD PRO A 19 8.804 -5.368 -10.069 1.00 1.56 C ATOM 0 HA PRO A 19 9.754 -3.764 -7.293 1.00 1.41 H new ATOM 0 HB2 PRO A 19 11.544 -3.580 -9.408 1.00 1.55 H new ATOM 0 HB3 PRO A 19 11.373 -5.057 -8.481 1.00 1.55 H new ATOM 0 HG2 PRO A 19 10.380 -4.434 -11.233 1.00 1.63 H new ATOM 0 HG3 PRO A 19 10.831 -5.982 -10.547 1.00 1.63 H new ATOM 0 HD2 PRO A 19 8.165 -5.061 -10.897 1.00 1.56 H new ATOM 0 HD3 PRO A 19 8.636 -6.434 -9.915 1.00 1.56 H new ATOM 279 N LEU A 20 10.180 -1.437 -7.965 1.00 1.32 N ATOM 280 CA LEU A 20 10.105 0.008 -8.164 1.00 1.31 C ATOM 281 C LEU A 20 10.988 0.452 -9.326 1.00 1.40 C ATOM 282 O LEU A 20 10.571 1.235 -10.179 1.00 1.43 O ATOM 283 CB LEU A 20 10.550 0.741 -6.895 1.00 1.31 C ATOM 284 CG LEU A 20 9.764 0.212 -5.692 1.00 1.26 C ATOM 285 CD1 LEU A 20 10.303 0.853 -4.411 1.00 1.32 C ATOM 286 CD2 LEU A 20 8.283 0.563 -5.853 1.00 1.19 C ATOM 0 H LEU A 20 10.805 -1.729 -7.213 1.00 1.32 H new ATOM 0 HA LEU A 20 9.068 0.255 -8.393 1.00 1.31 H new ATOM 0 HB2 LEU A 20 11.619 0.597 -6.736 1.00 1.31 H new ATOM 0 HB3 LEU A 20 10.386 1.813 -7.006 1.00 1.31 H new ATOM 0 HG LEU A 20 9.875 -0.871 -5.633 1.00 1.26 H new ATOM 0 HD11 LEU A 20 9.745 0.478 -3.553 1.00 1.32 H new ATOM 0 HD12 LEU A 20 11.358 0.603 -4.295 1.00 1.32 H new ATOM 0 HD13 LEU A 20 10.191 1.936 -4.471 1.00 1.32 H new ATOM 0 HD21 LEU A 20 7.725 0.186 -4.996 1.00 1.19 H new ATOM 0 HD22 LEU A 20 8.170 1.646 -5.912 1.00 1.19 H new ATOM 0 HD23 LEU A 20 7.898 0.108 -6.766 1.00 1.19 H new ATOM 298 N GLN A 21 12.219 -0.048 -9.341 1.00 1.48 N ATOM 299 CA GLN A 21 13.173 0.309 -10.394 1.00 1.59 C ATOM 300 C GLN A 21 12.612 0.001 -11.780 1.00 1.61 C ATOM 301 O GLN A 21 12.959 0.655 -12.764 1.00 1.69 O ATOM 302 CB GLN A 21 14.483 -0.458 -10.207 1.00 1.68 C ATOM 303 CG GLN A 21 15.584 0.200 -11.041 1.00 1.78 C ATOM 304 CD GLN A 21 16.942 -0.095 -10.413 1.00 1.91 C ATOM 305 OE1 GLN A 21 17.301 0.489 -9.391 1.00 2.31 O ATOM 306 NE2 GLN A 21 17.727 -0.975 -10.973 1.00 2.28 N ATOM 0 H GLN A 21 12.581 -0.697 -8.643 1.00 1.48 H new ATOM 0 HA GLN A 21 13.357 1.381 -10.318 1.00 1.59 H new ATOM 0 HB2 GLN A 21 14.765 -0.465 -9.154 1.00 1.68 H new ATOM 0 HB3 GLN A 21 14.355 -1.497 -10.510 1.00 1.68 H new ATOM 0 HG2 GLN A 21 15.555 -0.177 -12.063 1.00 1.78 H new ATOM 0 HG3 GLN A 21 15.421 1.277 -11.093 1.00 1.78 H new ATOM 0 HE21 GLN A 21 17.429 -1.459 -11.820 1.00 2.28 H new ATOM 0 HE22 GLN A 21 18.639 -1.179 -10.563 1.00 2.28 H new ATOM 315 N ARG A 22 11.745 -1.002 -11.850 1.00 1.58 N ATOM 316 CA ARG A 22 11.144 -1.390 -13.123 1.00 1.64 C ATOM 317 C ARG A 22 9.841 -0.627 -13.386 1.00 1.57 C ATOM 318 O ARG A 22 9.313 -0.652 -14.498 1.00 1.65 O ATOM 319 CB ARG A 22 10.847 -2.888 -13.128 1.00 1.67 C ATOM 320 CG ARG A 22 10.888 -3.414 -14.564 1.00 1.81 C ATOM 321 CD ARG A 22 11.240 -4.902 -14.555 1.00 2.19 C ATOM 322 NE ARG A 22 12.039 -5.252 -15.732 1.00 2.69 N ATOM 323 CZ ARG A 22 13.346 -4.965 -15.816 1.00 3.31 C ATOM 324 NH1 ARG A 22 13.973 -4.353 -14.839 1.00 3.61 N ATOM 325 NH2 ARG A 22 14.007 -5.301 -16.890 1.00 4.07 N ATOM 0 H ARG A 22 11.444 -1.558 -11.049 1.00 1.58 H new ATOM 0 HA ARG A 22 11.858 -1.145 -13.909 1.00 1.64 H new ATOM 0 HB2 ARG A 22 11.578 -3.416 -12.515 1.00 1.67 H new ATOM 0 HB3 ARG A 22 9.867 -3.076 -12.689 1.00 1.67 H new ATOM 0 HG2 ARG A 22 9.922 -3.261 -15.046 1.00 1.81 H new ATOM 0 HG3 ARG A 22 11.625 -2.859 -15.144 1.00 1.81 H new ATOM 0 HD2 ARG A 22 11.794 -5.144 -13.648 1.00 2.19 H new ATOM 0 HD3 ARG A 22 10.327 -5.497 -14.539 1.00 2.19 H new ATOM 0 HE ARG A 22 11.587 -5.729 -16.512 1.00 2.69 H new ATOM 0 HH11 ARG A 22 13.466 -4.086 -13.995 1.00 3.61 H new ATOM 0 HH12 ARG A 22 14.968 -4.144 -14.923 1.00 3.61 H new ATOM 0 HH21 ARG A 22 13.529 -5.777 -17.655 1.00 4.07 H new ATOM 0 HH22 ARG A 22 15.002 -5.087 -16.964 1.00 4.07 H new ATOM 339 N LEU A 23 9.318 0.044 -12.359 1.00 1.46 N ATOM 340 CA LEU A 23 8.072 0.793 -12.509 1.00 1.41 C ATOM 341 C LEU A 23 8.304 2.099 -13.265 1.00 1.51 C ATOM 342 O LEU A 23 9.346 2.742 -13.126 1.00 1.58 O ATOM 343 CB LEU A 23 7.473 1.112 -11.134 1.00 1.30 C ATOM 344 CG LEU A 23 6.352 0.122 -10.816 1.00 1.21 C ATOM 345 CD1 LEU A 23 5.945 0.264 -9.344 1.00 1.12 C ATOM 346 CD2 LEU A 23 5.148 0.416 -11.713 1.00 1.22 C ATOM 0 H LEU A 23 9.731 0.084 -11.427 1.00 1.46 H new ATOM 0 HA LEU A 23 7.380 0.172 -13.077 1.00 1.41 H new ATOM 0 HB2 LEU A 23 8.247 1.058 -10.368 1.00 1.30 H new ATOM 0 HB3 LEU A 23 7.085 2.131 -11.123 1.00 1.30 H new ATOM 0 HG LEU A 23 6.700 -0.895 -10.996 1.00 1.21 H new ATOM 0 HD11 LEU A 23 5.146 -0.442 -9.118 1.00 1.12 H new ATOM 0 HD12 LEU A 23 6.805 0.055 -8.707 1.00 1.12 H new ATOM 0 HD13 LEU A 23 5.595 1.280 -9.160 1.00 1.12 H new ATOM 0 HD21 LEU A 23 4.347 -0.288 -11.489 1.00 1.22 H new ATOM 0 HD22 LEU A 23 4.799 1.433 -11.532 1.00 1.22 H new ATOM 0 HD23 LEU A 23 5.439 0.313 -12.758 1.00 1.22 H new ATOM 358 N GLU A 24 7.308 2.483 -14.059 1.00 1.55 N ATOM 359 CA GLU A 24 7.389 3.718 -14.833 1.00 1.66 C ATOM 360 C GLU A 24 6.300 4.693 -14.387 1.00 1.63 C ATOM 361 O GLU A 24 6.532 5.896 -14.272 1.00 1.71 O ATOM 362 CB GLU A 24 7.219 3.427 -16.326 1.00 1.79 C ATOM 363 CG GLU A 24 7.719 4.622 -17.140 1.00 2.10 C ATOM 364 CD GLU A 24 6.575 5.607 -17.354 1.00 2.48 C ATOM 365 OE1 GLU A 24 5.557 5.195 -17.885 1.00 2.89 O ATOM 366 OE2 GLU A 24 6.733 6.758 -16.983 1.00 3.03 O ATOM 0 H GLU A 24 6.441 1.961 -14.183 1.00 1.55 H new ATOM 0 HA GLU A 24 8.370 4.162 -14.662 1.00 1.66 H new ATOM 0 HB2 GLU A 24 7.775 2.530 -16.598 1.00 1.79 H new ATOM 0 HB3 GLU A 24 6.171 3.233 -16.552 1.00 1.79 H new ATOM 0 HG2 GLU A 24 8.542 5.112 -16.619 1.00 2.10 H new ATOM 0 HG3 GLU A 24 8.107 4.284 -18.101 1.00 2.10 H new ATOM 373 N SER A 25 5.108 4.156 -14.136 1.00 1.54 N ATOM 374 CA SER A 25 3.980 4.977 -13.701 1.00 1.52 C ATOM 375 C SER A 25 2.753 4.098 -13.474 1.00 1.41 C ATOM 376 O SER A 25 2.667 2.989 -14.000 1.00 1.40 O ATOM 377 CB SER A 25 3.646 6.037 -14.751 1.00 1.67 C ATOM 378 OG SER A 25 3.543 5.419 -16.026 1.00 2.07 O ATOM 0 H SER A 25 4.899 3.162 -14.226 1.00 1.54 H new ATOM 0 HA SER A 25 4.259 5.472 -12.771 1.00 1.52 H new ATOM 0 HB2 SER A 25 2.709 6.533 -14.498 1.00 1.67 H new ATOM 0 HB3 SER A 25 4.419 6.805 -14.768 1.00 1.67 H new ATOM 0 HG SER A 25 4.354 5.602 -16.545 1.00 2.07 H new ATOM 384 N TYR A 26 1.806 4.598 -12.682 1.00 1.39 N ATOM 385 CA TYR A 26 0.593 3.831 -12.399 1.00 1.30 C ATOM 386 C TYR A 26 -0.654 4.589 -12.864 1.00 1.36 C ATOM 387 O TYR A 26 -0.619 5.801 -13.081 1.00 1.44 O ATOM 388 CB TYR A 26 0.505 3.496 -10.892 1.00 1.15 C ATOM 389 CG TYR A 26 0.029 4.685 -10.074 1.00 1.13 C ATOM 390 CD1 TYR A 26 0.939 5.666 -9.666 1.00 1.57 C ATOM 391 CD2 TYR A 26 -1.322 4.794 -9.723 1.00 1.74 C ATOM 392 CE1 TYR A 26 0.499 6.756 -8.907 1.00 1.62 C ATOM 393 CE2 TYR A 26 -1.763 5.885 -8.964 1.00 1.73 C ATOM 394 CZ TYR A 26 -0.851 6.866 -8.555 1.00 1.19 C ATOM 395 OH TYR A 26 -1.285 7.942 -7.807 1.00 1.28 O ATOM 0 H TYR A 26 1.852 5.512 -12.232 1.00 1.39 H new ATOM 0 HA TYR A 26 0.642 2.895 -12.956 1.00 1.30 H new ATOM 0 HB2 TYR A 26 -0.177 2.658 -10.746 1.00 1.15 H new ATOM 0 HB3 TYR A 26 1.484 3.177 -10.533 1.00 1.15 H new ATOM 0 HD1 TYR A 26 1.981 5.582 -9.937 1.00 1.57 H new ATOM 0 HD2 TYR A 26 -2.024 4.036 -10.038 1.00 1.74 H new ATOM 0 HE1 TYR A 26 1.202 7.513 -8.592 1.00 1.62 H new ATOM 0 HE2 TYR A 26 -2.805 5.970 -8.694 1.00 1.73 H new ATOM 0 HH TYR A 26 -0.515 8.487 -7.541 1.00 1.28 H new ATOM 405 N ARG A 27 -1.753 3.856 -13.012 1.00 1.34 N ATOM 406 CA ARG A 27 -3.008 4.459 -13.448 1.00 1.42 C ATOM 407 C ARG A 27 -4.180 3.844 -12.691 1.00 1.32 C ATOM 408 O ARG A 27 -4.716 2.807 -13.084 1.00 1.29 O ATOM 409 CB ARG A 27 -3.216 4.244 -14.948 1.00 1.57 C ATOM 410 CG ARG A 27 -2.585 5.402 -15.723 1.00 1.91 C ATOM 411 CD ARG A 27 -3.632 6.492 -15.957 1.00 2.15 C ATOM 412 NE ARG A 27 -3.049 7.621 -16.685 1.00 2.51 N ATOM 413 CZ ARG A 27 -3.804 8.592 -17.220 1.00 2.96 C ATOM 414 NH1 ARG A 27 -5.111 8.574 -17.113 1.00 3.26 N ATOM 415 NH2 ARG A 27 -3.227 9.573 -17.857 1.00 3.60 N ATOM 0 H ARG A 27 -1.801 2.852 -12.838 1.00 1.34 H new ATOM 0 HA ARG A 27 -2.958 5.528 -13.241 1.00 1.42 H new ATOM 0 HB2 ARG A 27 -2.768 3.299 -15.256 1.00 1.57 H new ATOM 0 HB3 ARG A 27 -4.281 4.180 -15.173 1.00 1.57 H new ATOM 0 HG2 ARG A 27 -1.740 5.808 -15.166 1.00 1.91 H new ATOM 0 HG3 ARG A 27 -2.196 5.046 -16.677 1.00 1.91 H new ATOM 0 HD2 ARG A 27 -4.470 6.083 -16.521 1.00 2.15 H new ATOM 0 HD3 ARG A 27 -4.028 6.835 -15.001 1.00 2.15 H new ATOM 0 HE ARG A 27 -2.035 7.671 -16.789 1.00 2.51 H new ATOM 0 HH11 ARG A 27 -5.572 7.812 -16.616 1.00 3.26 H new ATOM 0 HH12 ARG A 27 -5.667 9.322 -17.527 1.00 3.26 H new ATOM 0 HH21 ARG A 27 -2.211 9.597 -17.945 1.00 3.60 H new ATOM 0 HH22 ARG A 27 -3.792 10.317 -18.268 1.00 3.60 H new ATOM 429 N ARG A 28 -4.569 4.492 -11.597 1.00 1.31 N ATOM 430 CA ARG A 28 -5.678 3.998 -10.787 1.00 1.25 C ATOM 431 C ARG A 28 -7.010 4.306 -11.460 1.00 1.35 C ATOM 432 O ARG A 28 -7.159 5.319 -12.144 1.00 1.48 O ATOM 433 CB ARG A 28 -5.660 4.639 -9.398 1.00 1.26 C ATOM 434 CG ARG A 28 -6.706 3.966 -8.507 1.00 1.25 C ATOM 435 CD ARG A 28 -6.451 4.343 -7.047 1.00 1.52 C ATOM 436 NE ARG A 28 -6.656 5.779 -6.840 1.00 1.69 N ATOM 437 CZ ARG A 28 -6.209 6.413 -5.748 1.00 2.01 C ATOM 438 NH1 ARG A 28 -5.561 5.771 -4.805 1.00 2.51 N ATOM 439 NH2 ARG A 28 -6.421 7.695 -5.619 1.00 2.49 N ATOM 0 H ARG A 28 -4.139 5.351 -11.254 1.00 1.31 H new ATOM 0 HA ARG A 28 -5.563 2.919 -10.687 1.00 1.25 H new ATOM 0 HB2 ARG A 28 -4.670 4.538 -8.953 1.00 1.26 H new ATOM 0 HB3 ARG A 28 -5.867 5.706 -9.476 1.00 1.26 H new ATOM 0 HG2 ARG A 28 -7.707 4.277 -8.805 1.00 1.25 H new ATOM 0 HG3 ARG A 28 -6.660 2.884 -8.628 1.00 1.25 H new ATOM 0 HD2 ARG A 28 -7.120 3.778 -6.398 1.00 1.52 H new ATOM 0 HD3 ARG A 28 -5.433 4.072 -6.769 1.00 1.52 H new ATOM 0 HE ARG A 28 -7.156 6.313 -7.551 1.00 1.69 H new ATOM 0 HH11 ARG A 28 -5.389 4.770 -4.895 1.00 2.51 H new ATOM 0 HH12 ARG A 28 -5.229 6.273 -3.982 1.00 2.51 H new ATOM 0 HH21 ARG A 28 -6.923 8.205 -6.346 1.00 2.49 H new ATOM 0 HH22 ARG A 28 -6.085 8.187 -4.791 1.00 2.49 H new ATOM 453 N ILE A 29 -7.976 3.419 -11.256 1.00 1.33 N ATOM 454 CA ILE A 29 -9.299 3.598 -11.842 1.00 1.45 C ATOM 455 C ILE A 29 -10.350 3.723 -10.746 1.00 1.43 C ATOM 456 O ILE A 29 -10.409 2.912 -9.823 1.00 1.36 O ATOM 457 CB ILE A 29 -9.657 2.412 -12.738 1.00 1.51 C ATOM 458 CG1 ILE A 29 -8.517 2.150 -13.729 1.00 1.57 C ATOM 459 CG2 ILE A 29 -10.936 2.730 -13.510 1.00 1.67 C ATOM 460 CD1 ILE A 29 -8.809 0.876 -14.524 1.00 1.70 C ATOM 0 H ILE A 29 -7.870 2.575 -10.694 1.00 1.33 H new ATOM 0 HA ILE A 29 -9.281 4.509 -12.440 1.00 1.45 H new ATOM 0 HB ILE A 29 -9.810 1.526 -12.122 1.00 1.51 H new ATOM 0 HG12 ILE A 29 -8.409 2.997 -14.407 1.00 1.57 H new ATOM 0 HG13 ILE A 29 -7.573 2.048 -13.194 1.00 1.57 H new ATOM 0 HG21 ILE A 29 -11.194 1.886 -14.150 1.00 1.67 H new ATOM 0 HG22 ILE A 29 -11.749 2.914 -12.807 1.00 1.67 H new ATOM 0 HG23 ILE A 29 -10.779 3.617 -14.124 1.00 1.67 H new ATOM 0 HD11 ILE A 29 -7.997 0.692 -15.228 1.00 1.70 H new ATOM 0 HD12 ILE A 29 -8.894 0.032 -13.840 1.00 1.70 H new ATOM 0 HD13 ILE A 29 -9.744 0.995 -15.072 1.00 1.70 H new ATOM 472 N THR A 30 -11.180 4.751 -10.867 1.00 1.59 N ATOM 473 CA THR A 30 -12.237 4.991 -9.888 1.00 1.64 C ATOM 474 C THR A 30 -13.256 5.981 -10.444 1.00 1.87 C ATOM 475 O THR A 30 -13.845 6.770 -9.704 1.00 2.31 O ATOM 476 CB THR A 30 -11.651 5.558 -8.591 1.00 1.74 C ATOM 477 OG1 THR A 30 -10.480 4.832 -8.243 1.00 2.30 O ATOM 478 CG2 THR A 30 -12.681 5.437 -7.467 1.00 2.22 C ATOM 0 H THR A 30 -11.144 5.429 -11.628 1.00 1.59 H new ATOM 0 HA THR A 30 -12.725 4.039 -9.678 1.00 1.64 H new ATOM 0 HB THR A 30 -11.397 6.608 -8.737 1.00 1.74 H new ATOM 0 HG1 THR A 30 -9.800 5.451 -7.905 1.00 2.30 H new ATOM 0 HG21 THR A 30 -12.263 5.841 -6.545 1.00 2.22 H new ATOM 0 HG22 THR A 30 -13.578 5.996 -7.734 1.00 2.22 H new ATOM 0 HG23 THR A 30 -12.938 4.388 -7.320 1.00 2.22 H new ATOM 486 N SER A 31 -13.451 5.935 -11.759 1.00 2.05 N ATOM 487 CA SER A 31 -14.393 6.836 -12.412 1.00 2.29 C ATOM 488 C SER A 31 -15.830 6.446 -12.084 1.00 2.24 C ATOM 489 O SER A 31 -16.584 7.226 -11.503 1.00 2.70 O ATOM 490 CB SER A 31 -14.203 6.802 -13.928 1.00 3.07 C ATOM 491 OG SER A 31 -15.199 7.605 -14.546 1.00 3.47 O ATOM 0 H SER A 31 -12.974 5.289 -12.388 1.00 2.05 H new ATOM 0 HA SER A 31 -14.200 7.843 -12.042 1.00 2.29 H new ATOM 0 HB2 SER A 31 -13.210 7.169 -14.190 1.00 3.07 H new ATOM 0 HB3 SER A 31 -14.270 5.776 -14.291 1.00 3.07 H new ATOM 0 HG SER A 31 -15.078 7.586 -15.518 1.00 3.47 H new ATOM 497 N GLY A 32 -16.204 5.228 -12.467 1.00 2.23 N ATOM 498 CA GLY A 32 -17.558 4.743 -12.212 1.00 2.54 C ATOM 499 C GLY A 32 -17.995 3.731 -13.272 1.00 2.44 C ATOM 500 O GLY A 32 -18.891 2.920 -13.037 1.00 2.68 O ATOM 0 H GLY A 32 -15.597 4.565 -12.949 1.00 2.23 H new ATOM 0 HA2 GLY A 32 -17.601 4.281 -11.226 1.00 2.54 H new ATOM 0 HA3 GLY A 32 -18.252 5.584 -12.201 1.00 2.54 H new ATOM 504 N LYS A 33 -17.358 3.784 -14.442 1.00 2.37 N ATOM 505 CA LYS A 33 -17.701 2.863 -15.523 1.00 2.49 C ATOM 506 C LYS A 33 -17.273 1.443 -15.170 1.00 2.30 C ATOM 507 O LYS A 33 -17.905 0.470 -15.583 1.00 2.48 O ATOM 508 CB LYS A 33 -17.013 3.283 -16.823 1.00 2.87 C ATOM 509 CG LYS A 33 -17.603 2.492 -17.992 1.00 3.62 C ATOM 510 CD LYS A 33 -17.543 3.337 -19.266 1.00 4.07 C ATOM 511 CE LYS A 33 -16.084 3.516 -19.692 1.00 4.74 C ATOM 512 NZ LYS A 33 -15.937 4.799 -20.435 1.00 5.35 N ATOM 0 H LYS A 33 -16.613 4.445 -14.663 1.00 2.37 H new ATOM 0 HA LYS A 33 -18.782 2.893 -15.659 1.00 2.49 H new ATOM 0 HB2 LYS A 33 -17.147 4.352 -16.989 1.00 2.87 H new ATOM 0 HB3 LYS A 33 -15.940 3.104 -16.753 1.00 2.87 H new ATOM 0 HG2 LYS A 33 -17.049 1.564 -18.133 1.00 3.62 H new ATOM 0 HG3 LYS A 33 -18.635 2.217 -17.774 1.00 3.62 H new ATOM 0 HD2 LYS A 33 -18.109 2.854 -20.063 1.00 4.07 H new ATOM 0 HD3 LYS A 33 -18.004 4.309 -19.092 1.00 4.07 H new ATOM 0 HE2 LYS A 33 -15.435 3.514 -18.816 1.00 4.74 H new ATOM 0 HE3 LYS A 33 -15.773 2.682 -20.321 1.00 4.74 H new ATOM 0 HZ1 LYS A 33 -14.946 4.921 -20.725 1.00 5.35 H new ATOM 0 HZ2 LYS A 33 -16.545 4.783 -21.279 1.00 5.35 H new ATOM 0 HZ3 LYS A 33 -16.218 5.590 -19.821 1.00 5.35 H new ATOM 526 N CYS A 34 -16.194 1.331 -14.399 1.00 2.10 N ATOM 527 CA CYS A 34 -15.696 0.019 -13.997 1.00 1.97 C ATOM 528 C CYS A 34 -16.480 -0.499 -12.787 1.00 2.00 C ATOM 529 O CYS A 34 -16.981 0.289 -11.985 1.00 2.06 O ATOM 530 CB CYS A 34 -14.210 0.089 -13.635 1.00 1.79 C ATOM 531 SG CYS A 34 -13.213 0.128 -15.145 1.00 1.82 S ATOM 0 H CYS A 34 -15.655 2.121 -14.045 1.00 2.10 H new ATOM 0 HA CYS A 34 -15.828 -0.661 -14.839 1.00 1.97 H new ATOM 0 HB2 CYS A 34 -14.014 0.978 -13.036 1.00 1.79 H new ATOM 0 HB3 CYS A 34 -13.933 -0.773 -13.028 1.00 1.79 H new ATOM 0 HG CYS A 34 -11.958 -0.024 -14.841 1.00 1.82 H new ATOM 536 N PRO A 35 -16.600 -1.830 -12.637 1.00 2.03 N ATOM 537 CA PRO A 35 -17.337 -2.422 -11.506 1.00 2.12 C ATOM 538 C PRO A 35 -16.499 -2.503 -10.230 1.00 1.98 C ATOM 539 O PRO A 35 -17.032 -2.512 -9.121 1.00 2.08 O ATOM 540 CB PRO A 35 -17.662 -3.816 -12.025 1.00 2.27 C ATOM 541 CG PRO A 35 -16.631 -4.147 -13.099 1.00 2.22 C ATOM 542 CD PRO A 35 -16.018 -2.824 -13.570 1.00 2.06 C ATOM 0 HA PRO A 35 -18.207 -1.831 -11.221 1.00 2.12 H new ATOM 0 HB2 PRO A 35 -17.624 -4.546 -11.217 1.00 2.27 H new ATOM 0 HB3 PRO A 35 -18.671 -3.848 -12.437 1.00 2.27 H new ATOM 0 HG2 PRO A 35 -15.860 -4.807 -12.701 1.00 2.22 H new ATOM 0 HG3 PRO A 35 -17.099 -4.671 -13.932 1.00 2.22 H new ATOM 0 HD2 PRO A 35 -14.930 -2.841 -13.512 1.00 2.06 H new ATOM 0 HD3 PRO A 35 -16.279 -2.605 -14.605 1.00 2.06 H new ATOM 550 N GLN A 36 -15.182 -2.565 -10.402 1.00 1.80 N ATOM 551 CA GLN A 36 -14.278 -2.649 -9.257 1.00 1.69 C ATOM 552 C GLN A 36 -13.211 -1.563 -9.335 1.00 1.54 C ATOM 553 O GLN A 36 -12.627 -1.320 -10.391 1.00 1.55 O ATOM 554 CB GLN A 36 -13.592 -4.017 -9.212 1.00 1.77 C ATOM 555 CG GLN A 36 -14.642 -5.126 -9.304 1.00 1.97 C ATOM 556 CD GLN A 36 -14.123 -6.379 -8.608 1.00 2.66 C ATOM 557 OE1 GLN A 36 -14.806 -6.956 -7.761 1.00 3.13 O ATOM 558 NE2 GLN A 36 -12.941 -6.840 -8.917 1.00 3.28 N ATOM 0 H GLN A 36 -14.720 -2.559 -11.311 1.00 1.80 H new ATOM 0 HA GLN A 36 -14.872 -2.510 -8.354 1.00 1.69 H new ATOM 0 HB2 GLN A 36 -12.883 -4.106 -10.035 1.00 1.77 H new ATOM 0 HB3 GLN A 36 -13.023 -4.118 -8.288 1.00 1.77 H new ATOM 0 HG2 GLN A 36 -15.573 -4.799 -8.840 1.00 1.97 H new ATOM 0 HG3 GLN A 36 -14.865 -5.344 -10.348 1.00 1.97 H new ATOM 0 HE21 GLN A 36 -12.375 -6.363 -9.618 1.00 3.28 H new ATOM 0 HE22 GLN A 36 -12.584 -7.677 -8.457 1.00 3.28 H new ATOM 567 N LYS A 37 -12.960 -0.915 -8.201 1.00 1.47 N ATOM 568 CA LYS A 37 -11.955 0.144 -8.144 1.00 1.36 C ATOM 569 C LYS A 37 -10.574 -0.454 -7.899 1.00 1.24 C ATOM 570 O LYS A 37 -10.185 -0.710 -6.759 1.00 1.26 O ATOM 571 CB LYS A 37 -12.278 1.129 -7.018 1.00 1.41 C ATOM 572 CG LYS A 37 -11.348 2.339 -7.117 1.00 2.00 C ATOM 573 CD LYS A 37 -11.071 2.888 -5.716 1.00 2.27 C ATOM 574 CE LYS A 37 -9.691 3.548 -5.687 1.00 2.94 C ATOM 575 NZ LYS A 37 -9.040 3.278 -4.373 1.00 3.31 N ATOM 0 H LYS A 37 -13.433 -1.101 -7.317 1.00 1.47 H new ATOM 0 HA LYS A 37 -11.963 0.671 -9.098 1.00 1.36 H new ATOM 0 HB2 LYS A 37 -13.318 1.449 -7.088 1.00 1.41 H new ATOM 0 HB3 LYS A 37 -12.158 0.643 -6.050 1.00 1.41 H new ATOM 0 HG2 LYS A 37 -10.413 2.053 -7.598 1.00 2.00 H new ATOM 0 HG3 LYS A 37 -11.803 3.111 -7.738 1.00 2.00 H new ATOM 0 HD2 LYS A 37 -11.837 3.612 -5.440 1.00 2.27 H new ATOM 0 HD3 LYS A 37 -11.115 2.082 -4.983 1.00 2.27 H new ATOM 0 HE2 LYS A 37 -9.074 3.161 -6.498 1.00 2.94 H new ATOM 0 HE3 LYS A 37 -9.786 4.622 -5.844 1.00 2.94 H new ATOM 0 HZ1 LYS A 37 -8.102 3.726 -4.352 1.00 3.31 H new ATOM 0 HZ2 LYS A 37 -9.627 3.668 -3.608 1.00 3.31 H new ATOM 0 HZ3 LYS A 37 -8.936 2.252 -4.241 1.00 3.31 H new ATOM 589 N ALA A 38 -9.838 -0.679 -8.984 1.00 1.19 N ATOM 590 CA ALA A 38 -8.499 -1.254 -8.879 1.00 1.12 C ATOM 591 C ALA A 38 -7.461 -0.300 -9.458 1.00 1.08 C ATOM 592 O ALA A 38 -7.784 0.804 -9.896 1.00 1.13 O ATOM 593 CB ALA A 38 -8.429 -2.582 -9.634 1.00 1.22 C ATOM 0 H ALA A 38 -10.141 -0.475 -9.936 1.00 1.19 H new ATOM 0 HA ALA A 38 -8.287 -1.423 -7.823 1.00 1.12 H new ATOM 0 HB1 ALA A 38 -7.425 -2.998 -9.546 1.00 1.22 H new ATOM 0 HB2 ALA A 38 -9.150 -3.281 -9.209 1.00 1.22 H new ATOM 0 HB3 ALA A 38 -8.662 -2.415 -10.686 1.00 1.22 H new ATOM 599 N VAL A 39 -6.206 -0.741 -9.458 1.00 1.06 N ATOM 600 CA VAL A 39 -5.120 0.078 -9.989 1.00 1.05 C ATOM 601 C VAL A 39 -4.351 -0.688 -11.059 1.00 1.10 C ATOM 602 O VAL A 39 -4.370 -1.919 -11.105 1.00 1.14 O ATOM 603 CB VAL A 39 -4.151 0.488 -8.871 1.00 0.95 C ATOM 604 CG1 VAL A 39 -3.065 1.416 -9.430 1.00 0.89 C ATOM 605 CG2 VAL A 39 -4.920 1.224 -7.775 1.00 0.98 C ATOM 0 H VAL A 39 -5.917 -1.652 -9.100 1.00 1.06 H new ATOM 0 HA VAL A 39 -5.561 0.973 -10.427 1.00 1.05 H new ATOM 0 HB VAL A 39 -3.685 -0.408 -8.461 1.00 0.95 H new ATOM 0 HG11 VAL A 39 -2.383 1.701 -8.629 1.00 0.89 H new ATOM 0 HG12 VAL A 39 -2.510 0.897 -10.212 1.00 0.89 H new ATOM 0 HG13 VAL A 39 -3.529 2.310 -9.847 1.00 0.89 H new ATOM 0 HG21 VAL A 39 -4.232 1.515 -6.981 1.00 0.98 H new ATOM 0 HG22 VAL A 39 -5.388 2.115 -8.194 1.00 0.98 H new ATOM 0 HG23 VAL A 39 -5.689 0.568 -7.367 1.00 0.98 H new ATOM 615 N ILE A 40 -3.665 0.063 -11.913 1.00 1.16 N ATOM 616 CA ILE A 40 -2.873 -0.540 -12.980 1.00 1.25 C ATOM 617 C ILE A 40 -1.461 0.029 -12.956 1.00 1.21 C ATOM 618 O ILE A 40 -1.266 1.243 -12.911 1.00 1.20 O ATOM 619 CB ILE A 40 -3.498 -0.265 -14.350 1.00 1.40 C ATOM 620 CG1 ILE A 40 -4.987 -0.621 -14.322 1.00 1.45 C ATOM 621 CG2 ILE A 40 -2.793 -1.121 -15.404 1.00 1.53 C ATOM 622 CD1 ILE A 40 -5.637 -0.205 -15.642 1.00 1.73 C ATOM 0 H ILE A 40 -3.640 1.082 -11.889 1.00 1.16 H new ATOM 0 HA ILE A 40 -2.847 -1.617 -12.815 1.00 1.25 H new ATOM 0 HB ILE A 40 -3.386 0.791 -14.594 1.00 1.40 H new ATOM 0 HG12 ILE A 40 -5.113 -1.692 -14.165 1.00 1.45 H new ATOM 0 HG13 ILE A 40 -5.477 -0.117 -13.489 1.00 1.45 H new ATOM 0 HG21 ILE A 40 -3.234 -0.930 -16.382 1.00 1.53 H new ATOM 0 HG22 ILE A 40 -1.733 -0.869 -15.428 1.00 1.53 H new ATOM 0 HG23 ILE A 40 -2.909 -2.175 -15.154 1.00 1.53 H new ATOM 0 HD11 ILE A 40 -6.697 -0.459 -15.622 1.00 1.73 H new ATOM 0 HD12 ILE A 40 -5.524 0.870 -15.780 1.00 1.73 H new ATOM 0 HD13 ILE A 40 -5.154 -0.730 -16.467 1.00 1.73 H new ATOM 634 N PHE A 41 -0.476 -0.861 -12.978 1.00 1.24 N ATOM 635 CA PHE A 41 0.919 -0.431 -12.949 1.00 1.23 C ATOM 636 C PHE A 41 1.588 -0.679 -14.294 1.00 1.38 C ATOM 637 O PHE A 41 1.273 -1.638 -14.998 1.00 1.49 O ATOM 638 CB PHE A 41 1.689 -1.184 -11.866 1.00 1.17 C ATOM 639 CG PHE A 41 1.324 -0.626 -10.512 1.00 1.03 C ATOM 640 CD1 PHE A 41 1.546 0.727 -10.236 1.00 1.01 C ATOM 641 CD2 PHE A 41 0.762 -1.456 -9.538 1.00 0.96 C ATOM 642 CE1 PHE A 41 1.204 1.252 -8.985 1.00 0.93 C ATOM 643 CE2 PHE A 41 0.420 -0.932 -8.285 1.00 0.87 C ATOM 644 CZ PHE A 41 0.641 0.423 -8.009 1.00 0.85 C ATOM 0 H PHE A 41 -0.612 -1.871 -13.015 1.00 1.24 H new ATOM 0 HA PHE A 41 0.932 0.637 -12.731 1.00 1.23 H new ATOM 0 HB2 PHE A 41 1.453 -2.247 -11.909 1.00 1.17 H new ATOM 0 HB3 PHE A 41 2.762 -1.089 -12.034 1.00 1.17 H new ATOM 0 HD1 PHE A 41 1.982 1.367 -10.989 1.00 1.01 H new ATOM 0 HD2 PHE A 41 0.592 -2.501 -9.751 1.00 0.96 H new ATOM 0 HE1 PHE A 41 1.375 2.297 -8.773 1.00 0.93 H new ATOM 0 HE2 PHE A 41 -0.014 -1.573 -7.532 1.00 0.87 H new ATOM 0 HZ PHE A 41 0.377 0.828 -7.043 1.00 0.85 H new ATOM 654 N LYS A 42 2.526 0.197 -14.634 1.00 1.40 N ATOM 655 CA LYS A 42 3.254 0.072 -15.891 1.00 1.55 C ATOM 656 C LYS A 42 4.752 0.049 -15.621 1.00 1.55 C ATOM 657 O LYS A 42 5.289 0.920 -14.936 1.00 1.50 O ATOM 658 CB LYS A 42 2.942 1.238 -16.833 1.00 1.64 C ATOM 659 CG LYS A 42 1.427 1.456 -16.912 1.00 2.00 C ATOM 660 CD LYS A 42 1.105 2.399 -18.074 1.00 2.06 C ATOM 661 CE LYS A 42 1.696 3.782 -17.794 1.00 2.75 C ATOM 662 NZ LYS A 42 1.479 4.664 -18.976 1.00 2.95 N ATOM 0 H LYS A 42 2.799 0.996 -14.062 1.00 1.40 H new ATOM 0 HA LYS A 42 2.940 -0.858 -16.365 1.00 1.55 H new ATOM 0 HB2 LYS A 42 3.430 2.145 -16.477 1.00 1.64 H new ATOM 0 HB3 LYS A 42 3.340 1.031 -17.826 1.00 1.64 H new ATOM 0 HG2 LYS A 42 0.919 0.502 -17.053 1.00 2.00 H new ATOM 0 HG3 LYS A 42 1.061 1.877 -15.976 1.00 2.00 H new ATOM 0 HD2 LYS A 42 1.513 2.000 -19.003 1.00 2.06 H new ATOM 0 HD3 LYS A 42 0.026 2.474 -18.206 1.00 2.06 H new ATOM 0 HE2 LYS A 42 1.228 4.217 -16.911 1.00 2.75 H new ATOM 0 HE3 LYS A 42 2.762 3.697 -17.581 1.00 2.75 H new ATOM 0 HZ1 LYS A 42 1.881 5.604 -18.786 1.00 2.95 H new ATOM 0 HZ2 LYS A 42 1.945 4.250 -19.808 1.00 2.95 H new ATOM 0 HZ3 LYS A 42 0.459 4.754 -19.160 1.00 2.95 H new ATOM 676 N THR A 43 5.417 -0.960 -16.163 1.00 1.64 N ATOM 677 CA THR A 43 6.855 -1.099 -15.976 1.00 1.67 C ATOM 678 C THR A 43 7.608 -0.365 -17.082 1.00 1.80 C ATOM 679 O THR A 43 7.006 0.287 -17.934 1.00 1.84 O ATOM 680 CB THR A 43 7.243 -2.579 -15.998 1.00 1.74 C ATOM 681 OG1 THR A 43 6.669 -3.205 -17.140 1.00 1.89 O ATOM 682 CG2 THR A 43 6.722 -3.259 -14.733 1.00 1.67 C ATOM 0 H THR A 43 4.989 -1.690 -16.732 1.00 1.64 H new ATOM 0 HA THR A 43 7.122 -0.665 -15.012 1.00 1.67 H new ATOM 0 HB THR A 43 8.328 -2.668 -16.041 1.00 1.74 H new ATOM 0 HG1 THR A 43 6.919 -4.152 -17.154 1.00 1.89 H new ATOM 0 HG21 THR A 43 6.997 -4.314 -14.747 1.00 1.67 H new ATOM 0 HG22 THR A 43 7.160 -2.781 -13.856 1.00 1.67 H new ATOM 0 HG23 THR A 43 5.637 -3.168 -14.692 1.00 1.67 H new ATOM 690 N LYS A 44 8.933 -0.478 -17.059 1.00 1.88 N ATOM 691 CA LYS A 44 9.763 0.182 -18.066 1.00 2.01 C ATOM 692 C LYS A 44 9.798 -0.610 -19.381 1.00 2.17 C ATOM 693 O LYS A 44 10.447 -0.195 -20.340 1.00 2.32 O ATOM 694 CB LYS A 44 11.194 0.343 -17.550 1.00 2.03 C ATOM 695 CG LYS A 44 11.318 1.667 -16.790 1.00 2.23 C ATOM 696 CD LYS A 44 11.832 2.753 -17.736 1.00 2.47 C ATOM 697 CE LYS A 44 13.344 2.606 -17.910 1.00 2.77 C ATOM 698 NZ LYS A 44 13.764 3.263 -19.180 1.00 3.19 N ATOM 0 H LYS A 44 9.452 -1.014 -16.363 1.00 1.88 H new ATOM 0 HA LYS A 44 9.320 1.159 -18.258 1.00 2.01 H new ATOM 0 HB2 LYS A 44 11.452 -0.490 -16.895 1.00 2.03 H new ATOM 0 HB3 LYS A 44 11.897 0.323 -18.383 1.00 2.03 H new ATOM 0 HG2 LYS A 44 10.350 1.955 -16.380 1.00 2.23 H new ATOM 0 HG3 LYS A 44 11.999 1.552 -15.947 1.00 2.23 H new ATOM 0 HD2 LYS A 44 11.335 2.673 -18.703 1.00 2.47 H new ATOM 0 HD3 LYS A 44 11.596 3.739 -17.337 1.00 2.47 H new ATOM 0 HE2 LYS A 44 13.864 3.058 -17.065 1.00 2.77 H new ATOM 0 HE3 LYS A 44 13.618 1.551 -17.926 1.00 2.77 H new ATOM 0 HZ1 LYS A 44 14.792 3.163 -19.299 1.00 3.19 H new ATOM 0 HZ2 LYS A 44 13.278 2.813 -19.981 1.00 3.19 H new ATOM 0 HZ3 LYS A 44 13.516 4.272 -19.147 1.00 3.19 H new ATOM 712 N LEU A 45 9.099 -1.748 -19.425 1.00 2.17 N ATOM 713 CA LEU A 45 9.078 -2.564 -20.637 1.00 2.34 C ATOM 714 C LEU A 45 7.863 -2.230 -21.510 1.00 2.39 C ATOM 715 O LEU A 45 7.464 -3.023 -22.361 1.00 2.52 O ATOM 716 CB LEU A 45 9.029 -4.048 -20.274 1.00 2.37 C ATOM 717 CG LEU A 45 10.453 -4.586 -20.128 1.00 2.46 C ATOM 718 CD1 LEU A 45 10.471 -5.712 -19.093 1.00 2.44 C ATOM 719 CD2 LEU A 45 10.931 -5.127 -21.477 1.00 2.68 C ATOM 0 H LEU A 45 8.550 -2.118 -18.649 1.00 2.17 H new ATOM 0 HA LEU A 45 9.988 -2.345 -21.196 1.00 2.34 H new ATOM 0 HB2 LEU A 45 8.479 -4.187 -19.343 1.00 2.37 H new ATOM 0 HB3 LEU A 45 8.496 -4.604 -21.045 1.00 2.37 H new ATOM 0 HG LEU A 45 11.114 -3.783 -19.801 1.00 2.46 H new ATOM 0 HD11 LEU A 45 11.486 -6.095 -18.990 1.00 2.44 H new ATOM 0 HD12 LEU A 45 10.128 -5.328 -18.132 1.00 2.44 H new ATOM 0 HD13 LEU A 45 9.811 -6.516 -19.419 1.00 2.44 H new ATOM 0 HD21 LEU A 45 11.946 -5.511 -21.376 1.00 2.68 H new ATOM 0 HD22 LEU A 45 10.270 -5.930 -21.802 1.00 2.68 H new ATOM 0 HD23 LEU A 45 10.918 -4.325 -22.216 1.00 2.68 H new ATOM 731 N ALA A 46 7.280 -1.050 -21.295 1.00 2.31 N ATOM 732 CA ALA A 46 6.117 -0.631 -22.076 1.00 2.37 C ATOM 733 C ALA A 46 4.961 -1.614 -21.895 1.00 2.36 C ATOM 734 O ALA A 46 4.208 -1.889 -22.830 1.00 2.48 O ATOM 735 CB ALA A 46 6.474 -0.545 -23.562 1.00 2.57 C ATOM 0 H ALA A 46 7.590 -0.375 -20.595 1.00 2.31 H new ATOM 0 HA ALA A 46 5.811 0.352 -21.718 1.00 2.37 H new ATOM 0 HB1 ALA A 46 5.597 -0.232 -24.129 1.00 2.57 H new ATOM 0 HB2 ALA A 46 7.275 0.181 -23.702 1.00 2.57 H new ATOM 0 HB3 ALA A 46 6.804 -1.522 -23.914 1.00 2.57 H new ATOM 741 N LYS A 47 4.825 -2.137 -20.680 1.00 2.22 N ATOM 742 CA LYS A 47 3.754 -3.085 -20.387 1.00 2.20 C ATOM 743 C LYS A 47 2.942 -2.617 -19.184 1.00 2.02 C ATOM 744 O LYS A 47 3.417 -1.831 -18.364 1.00 1.89 O ATOM 745 CB LYS A 47 4.329 -4.473 -20.091 1.00 2.26 C ATOM 746 CG LYS A 47 3.232 -5.528 -20.256 1.00 2.67 C ATOM 747 CD LYS A 47 3.835 -6.808 -20.838 1.00 2.87 C ATOM 748 CE LYS A 47 4.777 -7.443 -19.814 1.00 3.20 C ATOM 749 NZ LYS A 47 5.642 -8.449 -20.492 1.00 3.49 N ATOM 0 H LYS A 47 5.435 -1.924 -19.891 1.00 2.22 H new ATOM 0 HA LYS A 47 3.108 -3.141 -21.263 1.00 2.20 H new ATOM 0 HB2 LYS A 47 5.158 -4.686 -20.766 1.00 2.26 H new ATOM 0 HB3 LYS A 47 4.728 -4.504 -19.077 1.00 2.26 H new ATOM 0 HG2 LYS A 47 2.768 -5.738 -19.293 1.00 2.67 H new ATOM 0 HG3 LYS A 47 2.448 -5.152 -20.913 1.00 2.67 H new ATOM 0 HD2 LYS A 47 3.042 -7.508 -21.101 1.00 2.87 H new ATOM 0 HD3 LYS A 47 4.378 -6.582 -21.756 1.00 2.87 H new ATOM 0 HE2 LYS A 47 5.393 -6.675 -19.345 1.00 3.20 H new ATOM 0 HE3 LYS A 47 4.201 -7.919 -19.020 1.00 3.20 H new ATOM 0 HZ1 LYS A 47 6.283 -8.881 -19.796 1.00 3.49 H new ATOM 0 HZ2 LYS A 47 5.047 -9.187 -20.920 1.00 3.49 H new ATOM 0 HZ3 LYS A 47 6.201 -7.982 -21.234 1.00 3.49 H new ATOM 763 N ASP A 48 1.709 -3.107 -19.090 1.00 2.03 N ATOM 764 CA ASP A 48 0.833 -2.730 -17.981 1.00 1.88 C ATOM 765 C ASP A 48 0.386 -3.969 -17.213 1.00 1.86 C ATOM 766 O ASP A 48 0.340 -5.073 -17.757 1.00 2.00 O ATOM 767 CB ASP A 48 -0.405 -1.994 -18.498 1.00 1.92 C ATOM 768 CG ASP A 48 0.023 -0.835 -19.393 1.00 1.98 C ATOM 769 OD1 ASP A 48 0.702 -1.089 -20.375 1.00 2.27 O ATOM 770 OD2 ASP A 48 -0.334 0.289 -19.083 1.00 2.28 O ATOM 0 H ASP A 48 1.296 -3.758 -19.758 1.00 2.03 H new ATOM 0 HA ASP A 48 1.395 -2.071 -17.319 1.00 1.88 H new ATOM 0 HB2 ASP A 48 -1.042 -2.681 -19.055 1.00 1.92 H new ATOM 0 HB3 ASP A 48 -0.995 -1.621 -17.660 1.00 1.92 H new ATOM 775 N ILE A 49 0.055 -3.772 -15.940 1.00 1.70 N ATOM 776 CA ILE A 49 -0.391 -4.880 -15.098 1.00 1.69 C ATOM 777 C ILE A 49 -1.492 -4.416 -14.150 1.00 1.56 C ATOM 778 O ILE A 49 -1.639 -3.223 -13.880 1.00 1.46 O ATOM 779 CB ILE A 49 0.775 -5.436 -14.276 1.00 1.66 C ATOM 780 CG1 ILE A 49 1.945 -5.766 -15.207 1.00 1.80 C ATOM 781 CG2 ILE A 49 0.330 -6.709 -13.548 1.00 1.71 C ATOM 782 CD1 ILE A 49 3.151 -6.211 -14.378 1.00 2.11 C ATOM 0 H ILE A 49 0.086 -2.866 -15.472 1.00 1.70 H new ATOM 0 HA ILE A 49 -0.777 -5.663 -15.750 1.00 1.69 H new ATOM 0 HB ILE A 49 1.089 -4.691 -13.545 1.00 1.66 H new ATOM 0 HG12 ILE A 49 1.658 -6.555 -15.902 1.00 1.80 H new ATOM 0 HG13 ILE A 49 2.204 -4.892 -15.805 1.00 1.80 H new ATOM 0 HG21 ILE A 49 1.161 -7.103 -12.963 1.00 1.71 H new ATOM 0 HG22 ILE A 49 -0.502 -6.476 -12.884 1.00 1.71 H new ATOM 0 HG23 ILE A 49 0.014 -7.454 -14.278 1.00 1.71 H new ATOM 0 HD11 ILE A 49 3.983 -6.445 -15.042 1.00 2.11 H new ATOM 0 HD12 ILE A 49 3.443 -5.409 -13.701 1.00 2.11 H new ATOM 0 HD13 ILE A 49 2.888 -7.097 -13.799 1.00 2.11 H new ATOM 794 N CYS A 50 -2.265 -5.374 -13.649 1.00 1.60 N ATOM 795 CA CYS A 50 -3.355 -5.059 -12.729 1.00 1.51 C ATOM 796 C CYS A 50 -2.881 -5.181 -11.285 1.00 1.38 C ATOM 797 O CYS A 50 -2.120 -6.085 -10.941 1.00 1.44 O ATOM 798 CB CYS A 50 -4.534 -6.008 -12.949 1.00 1.63 C ATOM 799 SG CYS A 50 -5.077 -5.902 -14.673 1.00 1.82 S ATOM 0 H CYS A 50 -2.160 -6.366 -13.861 1.00 1.60 H new ATOM 0 HA CYS A 50 -3.675 -4.035 -12.923 1.00 1.51 H new ATOM 0 HB2 CYS A 50 -4.242 -7.031 -12.710 1.00 1.63 H new ATOM 0 HB3 CYS A 50 -5.355 -5.747 -12.281 1.00 1.63 H new ATOM 804 N ALA A 51 -3.336 -4.256 -10.443 1.00 1.23 N ATOM 805 CA ALA A 51 -2.947 -4.268 -9.036 1.00 1.13 C ATOM 806 C ALA A 51 -4.105 -3.824 -8.147 1.00 1.06 C ATOM 807 O ALA A 51 -4.992 -3.088 -8.577 1.00 1.05 O ATOM 808 CB ALA A 51 -1.759 -3.333 -8.806 1.00 1.03 C ATOM 0 H ALA A 51 -3.966 -3.498 -10.706 1.00 1.23 H new ATOM 0 HA ALA A 51 -2.668 -5.289 -8.777 1.00 1.13 H new ATOM 0 HB1 ALA A 51 -1.480 -3.352 -7.753 1.00 1.03 H new ATOM 0 HB2 ALA A 51 -0.914 -3.662 -9.411 1.00 1.03 H new ATOM 0 HB3 ALA A 51 -2.035 -2.317 -9.090 1.00 1.03 H new ATOM 814 N ASP A 52 -4.076 -4.279 -6.897 1.00 1.07 N ATOM 815 CA ASP A 52 -5.120 -3.927 -5.938 1.00 1.06 C ATOM 816 C ASP A 52 -4.601 -2.849 -4.977 1.00 0.96 C ATOM 817 O ASP A 52 -3.406 -2.803 -4.687 1.00 0.93 O ATOM 818 CB ASP A 52 -5.545 -5.165 -5.137 1.00 1.20 C ATOM 819 CG ASP A 52 -7.063 -5.195 -4.991 1.00 1.59 C ATOM 820 OD1 ASP A 52 -7.737 -4.817 -5.935 1.00 2.15 O ATOM 821 OD2 ASP A 52 -7.530 -5.596 -3.937 1.00 2.22 O ATOM 0 H ASP A 52 -3.347 -4.888 -6.526 1.00 1.07 H new ATOM 0 HA ASP A 52 -5.982 -3.544 -6.484 1.00 1.06 H new ATOM 0 HB2 ASP A 52 -5.202 -6.069 -5.640 1.00 1.20 H new ATOM 0 HB3 ASP A 52 -5.077 -5.150 -4.153 1.00 1.20 H new ATOM 826 N PRO A 53 -5.481 -1.968 -4.472 1.00 0.98 N ATOM 827 CA PRO A 53 -5.060 -0.899 -3.546 1.00 1.00 C ATOM 828 C PRO A 53 -4.897 -1.370 -2.096 1.00 1.09 C ATOM 829 O PRO A 53 -4.632 -0.567 -1.203 1.00 1.21 O ATOM 830 CB PRO A 53 -6.205 0.100 -3.664 1.00 1.10 C ATOM 831 CG PRO A 53 -7.429 -0.674 -4.138 1.00 1.13 C ATOM 832 CD PRO A 53 -6.930 -1.974 -4.778 1.00 1.07 C ATOM 0 HA PRO A 53 -4.077 -0.502 -3.800 1.00 1.00 H new ATOM 0 HB2 PRO A 53 -6.400 0.578 -2.704 1.00 1.10 H new ATOM 0 HB3 PRO A 53 -5.954 0.892 -4.369 1.00 1.10 H new ATOM 0 HG2 PRO A 53 -8.095 -0.889 -3.302 1.00 1.13 H new ATOM 0 HG3 PRO A 53 -8.000 -0.087 -4.857 1.00 1.13 H new ATOM 0 HD2 PRO A 53 -7.427 -2.847 -4.356 1.00 1.07 H new ATOM 0 HD3 PRO A 53 -7.115 -1.991 -5.852 1.00 1.07 H new ATOM 840 N LYS A 54 -5.051 -2.675 -1.867 1.00 1.09 N ATOM 841 CA LYS A 54 -4.910 -3.215 -0.517 1.00 1.23 C ATOM 842 C LYS A 54 -3.642 -4.067 -0.393 1.00 1.25 C ATOM 843 O LYS A 54 -3.519 -4.877 0.525 1.00 1.42 O ATOM 844 CB LYS A 54 -6.122 -4.076 -0.156 1.00 1.34 C ATOM 845 CG LYS A 54 -6.333 -4.052 1.359 1.00 1.87 C ATOM 846 CD LYS A 54 -7.830 -4.123 1.667 1.00 2.30 C ATOM 847 CE LYS A 54 -8.445 -2.728 1.539 1.00 2.83 C ATOM 848 NZ LYS A 54 -9.924 -2.850 1.399 1.00 3.39 N ATOM 0 H LYS A 54 -5.269 -3.366 -2.585 1.00 1.09 H new ATOM 0 HA LYS A 54 -4.841 -2.370 0.168 1.00 1.23 H new ATOM 0 HB2 LYS A 54 -7.011 -3.702 -0.663 1.00 1.34 H new ATOM 0 HB3 LYS A 54 -5.968 -5.100 -0.496 1.00 1.34 H new ATOM 0 HG2 LYS A 54 -5.815 -4.892 1.822 1.00 1.87 H new ATOM 0 HG3 LYS A 54 -5.907 -3.142 1.782 1.00 1.87 H new ATOM 0 HD2 LYS A 54 -8.321 -4.813 0.980 1.00 2.30 H new ATOM 0 HD3 LYS A 54 -7.987 -4.510 2.674 1.00 2.30 H new ATOM 0 HE2 LYS A 54 -8.200 -2.129 2.416 1.00 2.83 H new ATOM 0 HE3 LYS A 54 -8.028 -2.213 0.674 1.00 2.83 H new ATOM 0 HZ1 LYS A 54 -10.344 -1.902 1.312 1.00 3.39 H new ATOM 0 HZ2 LYS A 54 -10.148 -3.407 0.550 1.00 3.39 H new ATOM 0 HZ3 LYS A 54 -10.314 -3.326 2.238 1.00 3.39 H new ATOM 862 N LYS A 55 -2.700 -3.878 -1.320 1.00 1.14 N ATOM 863 CA LYS A 55 -1.456 -4.643 -1.285 1.00 1.19 C ATOM 864 C LYS A 55 -0.330 -3.800 -0.690 1.00 1.18 C ATOM 865 O LYS A 55 -0.370 -2.569 -0.726 1.00 1.12 O ATOM 866 CB LYS A 55 -1.064 -5.091 -2.698 1.00 1.15 C ATOM 867 CG LYS A 55 -1.493 -6.545 -2.918 1.00 1.31 C ATOM 868 CD LYS A 55 -3.020 -6.639 -2.881 1.00 1.80 C ATOM 869 CE LYS A 55 -3.437 -8.106 -2.756 1.00 2.02 C ATOM 870 NZ LYS A 55 -4.838 -8.182 -2.255 1.00 2.31 N ATOM 0 H LYS A 55 -2.774 -3.214 -2.090 1.00 1.14 H new ATOM 0 HA LYS A 55 -1.615 -5.522 -0.661 1.00 1.19 H new ATOM 0 HB2 LYS A 55 -1.538 -4.446 -3.438 1.00 1.15 H new ATOM 0 HB3 LYS A 55 0.013 -4.995 -2.834 1.00 1.15 H new ATOM 0 HG2 LYS A 55 -1.119 -6.904 -3.877 1.00 1.31 H new ATOM 0 HG3 LYS A 55 -1.060 -7.183 -2.148 1.00 1.31 H new ATOM 0 HD2 LYS A 55 -3.410 -6.066 -2.040 1.00 1.80 H new ATOM 0 HD3 LYS A 55 -3.444 -6.205 -3.787 1.00 1.80 H new ATOM 0 HE2 LYS A 55 -3.358 -8.602 -3.724 1.00 2.02 H new ATOM 0 HE3 LYS A 55 -2.767 -8.629 -2.074 1.00 2.02 H new ATOM 0 HZ1 LYS A 55 -5.123 -9.179 -2.170 1.00 2.31 H new ATOM 0 HZ2 LYS A 55 -4.899 -7.724 -1.324 1.00 2.31 H new ATOM 0 HZ3 LYS A 55 -5.472 -7.697 -2.922 1.00 2.31 H new ATOM 884 N LYS A 56 0.674 -4.479 -0.141 1.00 1.29 N ATOM 885 CA LYS A 56 1.807 -3.787 0.463 1.00 1.34 C ATOM 886 C LYS A 56 2.740 -3.241 -0.612 1.00 1.24 C ATOM 887 O LYS A 56 3.374 -2.201 -0.432 1.00 1.23 O ATOM 888 CB LYS A 56 2.593 -4.730 1.382 1.00 1.51 C ATOM 889 CG LYS A 56 2.961 -6.010 0.626 1.00 2.15 C ATOM 890 CD LYS A 56 4.047 -6.762 1.396 1.00 2.42 C ATOM 891 CE LYS A 56 4.070 -8.224 0.946 1.00 3.16 C ATOM 892 NZ LYS A 56 5.376 -8.837 1.317 1.00 3.69 N ATOM 0 H LYS A 56 0.726 -5.497 -0.102 1.00 1.29 H new ATOM 0 HA LYS A 56 1.413 -2.959 1.052 1.00 1.34 H new ATOM 0 HB2 LYS A 56 3.497 -4.235 1.738 1.00 1.51 H new ATOM 0 HB3 LYS A 56 1.997 -4.975 2.261 1.00 1.51 H new ATOM 0 HG2 LYS A 56 2.080 -6.641 0.508 1.00 2.15 H new ATOM 0 HG3 LYS A 56 3.314 -5.765 -0.376 1.00 2.15 H new ATOM 0 HD2 LYS A 56 5.019 -6.301 1.220 1.00 2.42 H new ATOM 0 HD3 LYS A 56 3.856 -6.703 2.467 1.00 2.42 H new ATOM 0 HE2 LYS A 56 3.253 -8.773 1.414 1.00 3.16 H new ATOM 0 HE3 LYS A 56 3.920 -8.286 -0.132 1.00 3.16 H new ATOM 0 HZ1 LYS A 56 5.332 -9.865 1.167 1.00 3.69 H new ATOM 0 HZ2 LYS A 56 6.130 -8.433 0.725 1.00 3.69 H new ATOM 0 HZ3 LYS A 56 5.580 -8.641 2.318 1.00 3.69 H new ATOM 906 N TRP A 57 2.818 -3.949 -1.736 1.00 1.22 N ATOM 907 CA TRP A 57 3.676 -3.514 -2.830 1.00 1.16 C ATOM 908 C TRP A 57 2.951 -2.494 -3.705 1.00 1.02 C ATOM 909 O TRP A 57 3.581 -1.637 -4.325 1.00 0.98 O ATOM 910 CB TRP A 57 4.142 -4.700 -3.685 1.00 1.22 C ATOM 911 CG TRP A 57 2.969 -5.444 -4.244 1.00 1.22 C ATOM 912 CD1 TRP A 57 2.327 -6.461 -3.624 1.00 1.32 C ATOM 913 CD2 TRP A 57 2.307 -5.265 -5.528 1.00 1.16 C ATOM 914 NE1 TRP A 57 1.305 -6.908 -4.440 1.00 1.33 N ATOM 915 CE2 TRP A 57 1.252 -6.204 -5.626 1.00 1.24 C ATOM 916 CE3 TRP A 57 2.513 -4.385 -6.606 1.00 1.09 C ATOM 917 CZ2 TRP A 57 0.433 -6.268 -6.753 1.00 1.26 C ATOM 918 CZ3 TRP A 57 1.690 -4.448 -7.743 1.00 1.11 C ATOM 919 CH2 TRP A 57 0.652 -5.388 -7.815 1.00 1.20 C ATOM 0 H TRP A 57 2.305 -4.813 -1.910 1.00 1.22 H new ATOM 0 HA TRP A 57 4.557 -3.046 -2.390 1.00 1.16 H new ATOM 0 HB2 TRP A 57 4.773 -4.342 -4.499 1.00 1.22 H new ATOM 0 HB3 TRP A 57 4.751 -5.373 -3.081 1.00 1.22 H new ATOM 0 HD1 TRP A 57 2.573 -6.859 -2.650 1.00 1.32 H new ATOM 0 HE1 TRP A 57 0.668 -7.666 -4.196 1.00 1.33 H new ATOM 0 HE3 TRP A 57 3.309 -3.656 -6.559 1.00 1.09 H new ATOM 0 HZ2 TRP A 57 -0.365 -6.993 -6.804 1.00 1.26 H new ATOM 0 HZ3 TRP A 57 1.858 -3.769 -8.566 1.00 1.11 H new ATOM 0 HH2 TRP A 57 0.022 -5.431 -8.691 1.00 1.20 H new ATOM 930 N VAL A 58 1.621 -2.575 -3.732 1.00 0.97 N ATOM 931 CA VAL A 58 0.836 -1.628 -4.517 1.00 0.87 C ATOM 932 C VAL A 58 0.813 -0.280 -3.804 1.00 0.89 C ATOM 933 O VAL A 58 0.988 0.770 -4.422 1.00 0.88 O ATOM 934 CB VAL A 58 -0.603 -2.132 -4.709 1.00 0.86 C ATOM 935 CG1 VAL A 58 -1.420 -1.103 -5.503 1.00 0.81 C ATOM 936 CG2 VAL A 58 -0.577 -3.457 -5.476 1.00 0.93 C ATOM 0 H VAL A 58 1.074 -3.274 -3.229 1.00 0.97 H new ATOM 0 HA VAL A 58 1.297 -1.524 -5.499 1.00 0.87 H new ATOM 0 HB VAL A 58 -1.064 -2.277 -3.732 1.00 0.86 H new ATOM 0 HG11 VAL A 58 -2.438 -1.469 -5.634 1.00 0.81 H new ATOM 0 HG12 VAL A 58 -1.441 -0.158 -4.960 1.00 0.81 H new ATOM 0 HG13 VAL A 58 -0.961 -0.950 -6.480 1.00 0.81 H new ATOM 0 HG21 VAL A 58 -1.596 -3.818 -5.614 1.00 0.93 H new ATOM 0 HG22 VAL A 58 -0.111 -3.305 -6.450 1.00 0.93 H new ATOM 0 HG23 VAL A 58 -0.005 -4.193 -4.911 1.00 0.93 H new ATOM 946 N GLN A 59 0.601 -0.326 -2.492 1.00 0.99 N ATOM 947 CA GLN A 59 0.564 0.897 -1.694 1.00 1.08 C ATOM 948 C GLN A 59 1.904 1.612 -1.788 1.00 1.13 C ATOM 949 O GLN A 59 1.969 2.814 -2.042 1.00 1.21 O ATOM 950 CB GLN A 59 0.262 0.578 -0.228 1.00 1.22 C ATOM 951 CG GLN A 59 -0.459 1.765 0.415 1.00 1.67 C ATOM 952 CD GLN A 59 -1.383 1.261 1.519 1.00 2.01 C ATOM 953 OE1 GLN A 59 -1.047 1.336 2.700 1.00 2.67 O ATOM 954 NE2 GLN A 59 -2.540 0.749 1.201 1.00 2.31 N ATOM 0 H GLN A 59 0.454 -1.186 -1.963 1.00 0.99 H new ATOM 0 HA GLN A 59 -0.226 1.539 -2.084 1.00 1.08 H new ATOM 0 HB2 GLN A 59 -0.356 -0.317 -0.160 1.00 1.22 H new ATOM 0 HB3 GLN A 59 1.188 0.368 0.308 1.00 1.22 H new ATOM 0 HG2 GLN A 59 0.267 2.466 0.826 1.00 1.67 H new ATOM 0 HG3 GLN A 59 -1.034 2.306 -0.337 1.00 1.67 H new ATOM 0 HE21 GLN A 59 -2.818 0.687 0.222 1.00 2.31 H new ATOM 0 HE22 GLN A 59 -3.166 0.411 1.932 1.00 2.31 H new ATOM 963 N ASP A 60 2.971 0.846 -1.604 1.00 1.13 N ATOM 964 CA ASP A 60 4.312 1.405 -1.695 1.00 1.20 C ATOM 965 C ASP A 60 4.574 1.858 -3.128 1.00 1.12 C ATOM 966 O ASP A 60 5.271 2.843 -3.369 1.00 1.20 O ATOM 967 CB ASP A 60 5.359 0.361 -1.290 1.00 1.26 C ATOM 968 CG ASP A 60 6.453 1.025 -0.458 1.00 1.41 C ATOM 969 OD1 ASP A 60 7.144 1.874 -0.994 1.00 1.87 O ATOM 970 OD2 ASP A 60 6.582 0.673 0.703 1.00 1.75 O ATOM 0 H ASP A 60 2.936 -0.151 -1.394 1.00 1.13 H new ATOM 0 HA ASP A 60 4.386 2.255 -1.017 1.00 1.20 H new ATOM 0 HB2 ASP A 60 4.888 -0.438 -0.717 1.00 1.26 H new ATOM 0 HB3 ASP A 60 5.792 -0.097 -2.179 1.00 1.26 H new ATOM 975 N SER A 61 3.993 1.126 -4.078 1.00 1.01 N ATOM 976 CA SER A 61 4.151 1.455 -5.488 1.00 0.96 C ATOM 977 C SER A 61 3.491 2.793 -5.791 1.00 0.98 C ATOM 978 O SER A 61 4.111 3.696 -6.352 1.00 1.05 O ATOM 979 CB SER A 61 3.520 0.374 -6.366 1.00 0.90 C ATOM 980 OG SER A 61 4.490 -0.628 -6.648 1.00 0.96 O ATOM 0 H SER A 61 3.413 0.307 -3.896 1.00 1.01 H new ATOM 0 HA SER A 61 5.217 1.515 -5.706 1.00 0.96 H new ATOM 0 HB2 SER A 61 2.662 -0.067 -5.859 1.00 0.90 H new ATOM 0 HB3 SER A 61 3.152 0.812 -7.294 1.00 0.90 H new ATOM 0 HG SER A 61 4.486 -1.297 -5.932 1.00 0.96 H new ATOM 986 N MET A 62 2.220 2.912 -5.411 1.00 0.97 N ATOM 987 CA MET A 62 1.480 4.150 -5.645 1.00 1.03 C ATOM 988 C MET A 62 2.150 5.318 -4.931 1.00 1.17 C ATOM 989 O MET A 62 2.260 6.417 -5.475 1.00 1.25 O ATOM 990 CB MET A 62 0.040 4.018 -5.144 1.00 1.03 C ATOM 991 CG MET A 62 -0.874 4.918 -5.977 1.00 1.58 C ATOM 992 SD MET A 62 -2.598 4.622 -5.512 1.00 1.92 S ATOM 993 CE MET A 62 -2.552 5.478 -3.918 1.00 1.85 C ATOM 0 H MET A 62 1.687 2.177 -4.946 1.00 0.97 H new ATOM 0 HA MET A 62 1.474 4.338 -6.719 1.00 1.03 H new ATOM 0 HB2 MET A 62 -0.288 2.981 -5.217 1.00 1.03 H new ATOM 0 HB3 MET A 62 -0.017 4.297 -4.092 1.00 1.03 H new ATOM 0 HG2 MET A 62 -0.617 5.965 -5.815 1.00 1.58 H new ATOM 0 HG3 MET A 62 -0.732 4.715 -7.039 1.00 1.58 H new ATOM 0 HE1 MET A 62 -2.919 4.812 -3.137 1.00 1.85 H new ATOM 0 HE2 MET A 62 -1.527 5.772 -3.692 1.00 1.85 H new ATOM 0 HE3 MET A 62 -3.183 6.366 -3.963 1.00 1.85 H new ATOM 1003 N LYS A 63 2.604 5.068 -3.708 1.00 1.24 N ATOM 1004 CA LYS A 63 3.269 6.106 -2.930 1.00 1.40 C ATOM 1005 C LYS A 63 4.628 6.422 -3.541 1.00 1.44 C ATOM 1006 O LYS A 63 5.024 7.581 -3.650 1.00 1.58 O ATOM 1007 CB LYS A 63 3.463 5.656 -1.480 1.00 1.47 C ATOM 1008 CG LYS A 63 3.713 6.879 -0.595 1.00 1.72 C ATOM 1009 CD LYS A 63 2.379 7.545 -0.255 1.00 1.92 C ATOM 1010 CE LYS A 63 1.827 6.952 1.042 1.00 2.24 C ATOM 1011 NZ LYS A 63 2.400 7.684 2.207 1.00 2.73 N ATOM 0 H LYS A 63 2.525 4.166 -3.238 1.00 1.24 H new ATOM 0 HA LYS A 63 2.641 6.997 -2.944 1.00 1.40 H new ATOM 0 HB2 LYS A 63 2.581 5.118 -1.134 1.00 1.47 H new ATOM 0 HB3 LYS A 63 4.304 4.966 -1.412 1.00 1.47 H new ATOM 0 HG2 LYS A 63 4.226 6.581 0.319 1.00 1.72 H new ATOM 0 HG3 LYS A 63 4.364 7.586 -1.109 1.00 1.72 H new ATOM 0 HD2 LYS A 63 2.515 8.621 -0.146 1.00 1.92 H new ATOM 0 HD3 LYS A 63 1.668 7.394 -1.067 1.00 1.92 H new ATOM 0 HE2 LYS A 63 0.739 7.024 1.053 1.00 2.24 H new ATOM 0 HE3 LYS A 63 2.077 5.893 1.106 1.00 2.24 H new ATOM 0 HZ1 LYS A 63 2.025 7.281 3.089 1.00 2.73 H new ATOM 0 HZ2 LYS A 63 3.436 7.594 2.198 1.00 2.73 H new ATOM 0 HZ3 LYS A 63 2.140 8.689 2.148 1.00 2.73 H new ATOM 1025 N TYR A 64 5.329 5.367 -3.946 1.00 1.34 N ATOM 1026 CA TYR A 64 6.647 5.515 -4.558 1.00 1.39 C ATOM 1027 C TYR A 64 6.531 6.317 -5.856 1.00 1.43 C ATOM 1028 O TYR A 64 7.378 7.154 -6.164 1.00 1.56 O ATOM 1029 CB TYR A 64 7.248 4.118 -4.831 1.00 1.30 C ATOM 1030 CG TYR A 64 8.466 4.204 -5.731 1.00 1.35 C ATOM 1031 CD1 TYR A 64 9.694 4.639 -5.220 1.00 1.54 C ATOM 1032 CD2 TYR A 64 8.355 3.848 -7.080 1.00 1.43 C ATOM 1033 CE1 TYR A 64 10.812 4.717 -6.060 1.00 1.59 C ATOM 1034 CE2 TYR A 64 9.470 3.925 -7.919 1.00 1.50 C ATOM 1035 CZ TYR A 64 10.699 4.361 -7.410 1.00 1.48 C ATOM 1036 OH TYR A 64 11.800 4.437 -8.239 1.00 1.57 O ATOM 0 H TYR A 64 5.008 4.402 -3.862 1.00 1.34 H new ATOM 0 HA TYR A 64 7.307 6.054 -3.879 1.00 1.39 H new ATOM 0 HB2 TYR A 64 7.524 3.649 -3.887 1.00 1.30 H new ATOM 0 HB3 TYR A 64 6.495 3.481 -5.295 1.00 1.30 H new ATOM 0 HD1 TYR A 64 9.780 4.914 -4.179 1.00 1.54 H new ATOM 0 HD2 TYR A 64 7.406 3.513 -7.473 1.00 1.43 H new ATOM 0 HE1 TYR A 64 11.761 5.051 -5.667 1.00 1.59 H new ATOM 0 HE2 TYR A 64 9.384 3.648 -8.959 1.00 1.50 H new ATOM 0 HH TYR A 64 11.549 4.153 -9.143 1.00 1.57 H new ATOM 1046 N LEU A 65 5.477 6.046 -6.610 1.00 1.34 N ATOM 1047 CA LEU A 65 5.264 6.746 -7.866 1.00 1.41 C ATOM 1048 C LEU A 65 4.788 8.163 -7.595 1.00 1.53 C ATOM 1049 O LEU A 65 5.166 9.108 -8.283 1.00 1.67 O ATOM 1050 CB LEU A 65 4.225 6.012 -8.705 1.00 1.32 C ATOM 1051 CG LEU A 65 4.870 4.771 -9.313 1.00 1.27 C ATOM 1052 CD1 LEU A 65 3.800 3.901 -9.966 1.00 1.21 C ATOM 1053 CD2 LEU A 65 5.892 5.206 -10.361 1.00 1.41 C ATOM 0 H LEU A 65 4.764 5.355 -6.378 1.00 1.34 H new ATOM 0 HA LEU A 65 6.207 6.780 -8.412 1.00 1.41 H new ATOM 0 HB2 LEU A 65 3.372 5.730 -8.087 1.00 1.32 H new ATOM 0 HB3 LEU A 65 3.846 6.664 -9.492 1.00 1.32 H new ATOM 0 HG LEU A 65 5.366 4.195 -8.532 1.00 1.27 H new ATOM 0 HD11 LEU A 65 4.265 3.016 -10.399 1.00 1.21 H new ATOM 0 HD12 LEU A 65 3.070 3.597 -9.216 1.00 1.21 H new ATOM 0 HD13 LEU A 65 3.299 4.468 -10.751 1.00 1.21 H new ATOM 0 HD21 LEU A 65 6.359 4.325 -10.802 1.00 1.41 H new ATOM 0 HD22 LEU A 65 5.392 5.780 -11.141 1.00 1.41 H new ATOM 0 HD23 LEU A 65 6.656 5.824 -9.889 1.00 1.41 H new ATOM 1065 N ASP A 66 3.953 8.288 -6.578 1.00 1.50 N ATOM 1066 CA ASP A 66 3.415 9.589 -6.197 1.00 1.63 C ATOM 1067 C ASP A 66 4.530 10.526 -5.731 1.00 1.79 C ATOM 1068 O ASP A 66 4.468 11.736 -5.948 1.00 1.95 O ATOM 1069 CB ASP A 66 2.394 9.435 -5.069 1.00 1.59 C ATOM 1070 CG ASP A 66 1.043 9.041 -5.655 1.00 1.51 C ATOM 1071 OD1 ASP A 66 0.665 9.616 -6.663 1.00 1.88 O ATOM 1072 OD2 ASP A 66 0.405 8.168 -5.088 1.00 1.79 O ATOM 0 H ASP A 66 3.632 7.510 -6.001 1.00 1.50 H new ATOM 0 HA ASP A 66 2.931 10.016 -7.075 1.00 1.63 H new ATOM 0 HB2 ASP A 66 2.730 8.677 -4.361 1.00 1.59 H new ATOM 0 HB3 ASP A 66 2.304 10.370 -4.516 1.00 1.59 H new ATOM 1077 N GLN A 67 5.543 9.959 -5.078 1.00 1.77 N ATOM 1078 CA GLN A 67 6.657 10.765 -4.575 1.00 1.93 C ATOM 1079 C GLN A 67 7.667 11.116 -5.673 1.00 1.94 C ATOM 1080 O GLN A 67 8.618 11.861 -5.433 1.00 1.94 O ATOM 1081 CB GLN A 67 7.388 10.026 -3.457 1.00 1.99 C ATOM 1082 CG GLN A 67 7.953 8.703 -3.979 1.00 2.39 C ATOM 1083 CD GLN A 67 8.957 8.147 -2.974 1.00 2.65 C ATOM 1084 OE1 GLN A 67 8.572 7.578 -1.953 1.00 3.11 O ATOM 1085 NE2 GLN A 67 10.234 8.280 -3.206 1.00 3.00 N ATOM 0 H GLN A 67 5.617 8.960 -4.886 1.00 1.77 H new ATOM 0 HA GLN A 67 6.223 11.691 -4.198 1.00 1.93 H new ATOM 0 HB2 GLN A 67 8.195 10.647 -3.068 1.00 1.99 H new ATOM 0 HB3 GLN A 67 6.705 9.837 -2.629 1.00 1.99 H new ATOM 0 HG2 GLN A 67 7.146 7.988 -4.137 1.00 2.39 H new ATOM 0 HG3 GLN A 67 8.436 8.857 -4.944 1.00 2.39 H new ATOM 0 HE21 GLN A 67 10.552 8.752 -4.053 1.00 3.00 H new ATOM 0 HE22 GLN A 67 10.914 7.912 -2.541 1.00 3.00 H new