USER MOD reduce.3.24.130724 H: found=0, std=0, add=505, rem=0, adj=9 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 X(o=0,f=-0.055) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.15) 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) USER MOD Single : A 25 SER OG : rot 180:sc= -0.0616 USER MOD Single : A 26 TYR OH : rot 167:sc= -0.99 USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.22 USER MOD Single : A 31 SER OG : rot 180:sc= 0.436 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 CYS SG : rot -127:sc= -1.21 USER MOD Single : A 36 GLN : amide:sc= -0.0409 X(o=-0.041,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ -175:sc= 0.0969 (180deg=0.0904) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= -0.115 K(o=-0.11,f=-1.1) USER MOD Single : A 61 SER OG : rot 90:sc= 1.19 USER MOD Single : A 62 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=-0.38) USER MOD ----------------------------------------------------------------- ATOM 113 N CYS A 10 -10.713 -3.267 -14.404 1.00 1.73 N ATOM 114 CA CYS A 10 -9.839 -4.433 -14.281 1.00 1.73 C ATOM 115 C CYS A 10 -10.360 -5.388 -13.212 1.00 1.76 C ATOM 116 O CYS A 10 -11.023 -4.979 -12.259 1.00 2.04 O ATOM 117 CB CYS A 10 -8.416 -4.009 -13.913 1.00 1.70 C ATOM 118 SG CYS A 10 -7.303 -5.428 -14.083 1.00 2.06 S ATOM 0 HA CYS A 10 -9.829 -4.938 -15.247 1.00 1.73 H new ATOM 0 HB2 CYS A 10 -8.088 -3.196 -14.561 1.00 1.70 H new ATOM 0 HB3 CYS A 10 -8.390 -3.633 -12.890 1.00 1.70 H new ATOM 123 N PHE A 11 -10.046 -6.671 -13.382 1.00 1.84 N ATOM 124 CA PHE A 11 -10.479 -7.688 -12.429 1.00 1.87 C ATOM 125 C PHE A 11 -9.297 -8.553 -12.002 1.00 1.89 C ATOM 126 O PHE A 11 -9.098 -8.819 -10.817 1.00 2.03 O ATOM 127 CB PHE A 11 -11.553 -8.584 -13.049 1.00 2.02 C ATOM 128 CG PHE A 11 -12.823 -7.790 -13.235 1.00 2.03 C ATOM 129 CD1 PHE A 11 -13.456 -7.214 -12.127 1.00 2.35 C ATOM 130 CD2 PHE A 11 -13.369 -7.630 -14.514 1.00 2.39 C ATOM 131 CE1 PHE A 11 -14.635 -6.478 -12.299 1.00 2.43 C ATOM 132 CE2 PHE A 11 -14.547 -6.893 -14.686 1.00 2.43 C ATOM 133 CZ PHE A 11 -15.180 -6.317 -13.578 1.00 2.16 C ATOM 0 H PHE A 11 -9.498 -7.028 -14.165 1.00 1.84 H new ATOM 0 HA PHE A 11 -10.892 -7.178 -11.559 1.00 1.87 H new ATOM 0 HB2 PHE A 11 -11.210 -8.971 -14.008 1.00 2.02 H new ATOM 0 HB3 PHE A 11 -11.740 -9.444 -12.406 1.00 2.02 H new ATOM 0 HD1 PHE A 11 -13.035 -7.337 -11.140 1.00 2.35 H new ATOM 0 HD2 PHE A 11 -12.881 -8.075 -15.369 1.00 2.39 H new ATOM 0 HE1 PHE A 11 -15.124 -6.034 -11.444 1.00 2.43 H new ATOM 0 HE2 PHE A 11 -14.967 -6.769 -15.673 1.00 2.43 H new ATOM 0 HZ PHE A 11 -16.089 -5.749 -13.710 1.00 2.16 H new ATOM 143 N ASN A 12 -8.518 -8.991 -12.985 1.00 1.97 N ATOM 144 CA ASN A 12 -7.354 -9.829 -12.710 1.00 2.02 C ATOM 145 C ASN A 12 -6.227 -8.998 -12.103 1.00 1.88 C ATOM 146 O ASN A 12 -5.394 -8.440 -12.816 1.00 1.90 O ATOM 147 CB ASN A 12 -6.851 -10.486 -13.997 1.00 2.19 C ATOM 148 CG ASN A 12 -7.613 -11.784 -14.237 1.00 2.61 C ATOM 149 OD1 ASN A 12 -7.502 -12.730 -13.456 1.00 3.12 O ATOM 150 ND2 ASN A 12 -8.388 -11.889 -15.282 1.00 3.11 N ATOM 0 H ASN A 12 -8.668 -8.783 -13.972 1.00 1.97 H new ATOM 0 HA ASN A 12 -7.657 -10.601 -12.002 1.00 2.02 H new ATOM 0 HB2 ASN A 12 -6.989 -9.810 -14.841 1.00 2.19 H new ATOM 0 HB3 ASN A 12 -5.783 -10.688 -13.921 1.00 2.19 H new ATOM 0 HD21 ASN A 12 -8.901 -12.754 -15.451 1.00 3.11 H new ATOM 0 HD22 ASN A 12 -8.480 -11.106 -15.929 1.00 3.11 H new ATOM 157 N LEU A 13 -6.213 -8.925 -10.776 1.00 1.77 N ATOM 158 CA LEU A 13 -5.186 -8.161 -10.073 1.00 1.64 C ATOM 159 C LEU A 13 -3.914 -8.989 -9.927 1.00 1.72 C ATOM 160 O LEU A 13 -3.965 -10.201 -9.717 1.00 1.94 O ATOM 161 CB LEU A 13 -5.682 -7.755 -8.688 1.00 1.56 C ATOM 162 CG LEU A 13 -7.000 -6.995 -8.830 1.00 1.51 C ATOM 163 CD1 LEU A 13 -7.744 -7.017 -7.498 1.00 1.49 C ATOM 164 CD2 LEU A 13 -6.712 -5.545 -9.230 1.00 1.39 C ATOM 0 H LEU A 13 -6.894 -9.381 -10.169 1.00 1.77 H new ATOM 0 HA LEU A 13 -4.969 -7.266 -10.657 1.00 1.64 H new ATOM 0 HB2 LEU A 13 -5.823 -8.639 -8.065 1.00 1.56 H new ATOM 0 HB3 LEU A 13 -4.940 -7.130 -8.191 1.00 1.56 H new ATOM 0 HG LEU A 13 -7.613 -7.468 -9.597 1.00 1.51 H new ATOM 0 HD11 LEU A 13 -8.685 -6.475 -7.598 1.00 1.49 H new ATOM 0 HD12 LEU A 13 -7.948 -8.049 -7.212 1.00 1.49 H new ATOM 0 HD13 LEU A 13 -7.131 -6.543 -6.731 1.00 1.49 H new ATOM 0 HD21 LEU A 13 -7.652 -5.002 -9.332 1.00 1.39 H new ATOM 0 HD22 LEU A 13 -6.100 -5.071 -8.463 1.00 1.39 H new ATOM 0 HD23 LEU A 13 -6.179 -5.529 -10.181 1.00 1.39 H new ATOM 176 N ALA A 14 -2.771 -8.321 -10.042 1.00 1.59 N ATOM 177 CA ALA A 14 -1.485 -9.001 -9.925 1.00 1.66 C ATOM 178 C ALA A 14 -1.263 -9.489 -8.497 1.00 1.65 C ATOM 179 O ALA A 14 -1.825 -8.947 -7.545 1.00 1.57 O ATOM 180 CB ALA A 14 -0.344 -8.059 -10.311 1.00 1.59 C ATOM 0 H ALA A 14 -2.708 -7.318 -10.215 1.00 1.59 H new ATOM 0 HA ALA A 14 -1.497 -9.855 -10.602 1.00 1.66 H new ATOM 0 HB1 ALA A 14 0.607 -8.583 -10.218 1.00 1.59 H new ATOM 0 HB2 ALA A 14 -0.477 -7.729 -11.341 1.00 1.59 H new ATOM 0 HB3 ALA A 14 -0.348 -7.193 -9.649 1.00 1.59 H new ATOM 186 N ASN A 15 -0.433 -10.520 -8.361 1.00 1.79 N ATOM 187 CA ASN A 15 -0.135 -11.077 -7.045 1.00 1.82 C ATOM 188 C ASN A 15 1.324 -10.825 -6.683 1.00 1.80 C ATOM 189 O ASN A 15 1.650 -10.496 -5.542 1.00 1.76 O ATOM 190 CB ASN A 15 -0.401 -12.584 -7.027 1.00 2.04 C ATOM 191 CG ASN A 15 -1.866 -12.838 -6.686 1.00 2.36 C ATOM 192 OD1 ASN A 15 -2.764 -12.345 -7.368 1.00 2.95 O ATOM 193 ND2 ASN A 15 -2.162 -13.586 -5.659 1.00 2.78 N ATOM 0 H ASN A 15 0.041 -10.982 -9.137 1.00 1.79 H new ATOM 0 HA ASN A 15 -0.782 -10.588 -6.317 1.00 1.82 H new ATOM 0 HB2 ASN A 15 -0.162 -13.018 -7.998 1.00 2.04 H new ATOM 0 HB3 ASN A 15 0.243 -13.069 -6.294 1.00 2.04 H new ATOM 0 HD21 ASN A 15 -3.138 -13.762 -5.421 1.00 2.78 H new ATOM 0 HD22 ASN A 15 -1.417 -13.994 -5.094 1.00 2.78 H new ATOM 200 N ARG A 16 2.198 -10.984 -7.672 1.00 1.88 N ATOM 201 CA ARG A 16 3.627 -10.770 -7.456 1.00 1.89 C ATOM 202 C ARG A 16 3.899 -9.310 -7.103 1.00 1.70 C ATOM 203 O ARG A 16 3.047 -8.442 -7.293 1.00 1.66 O ATOM 204 CB ARG A 16 4.424 -11.145 -8.709 1.00 2.03 C ATOM 205 CG ARG A 16 3.915 -10.338 -9.910 1.00 2.27 C ATOM 206 CD ARG A 16 3.931 -11.215 -11.163 1.00 2.52 C ATOM 207 NE ARG A 16 2.702 -12.007 -11.255 1.00 3.05 N ATOM 208 CZ ARG A 16 2.483 -12.872 -12.256 1.00 3.51 C ATOM 209 NH1 ARG A 16 3.369 -13.048 -13.208 1.00 3.65 N ATOM 210 NH2 ARG A 16 1.369 -13.550 -12.286 1.00 4.27 N ATOM 0 H ARG A 16 1.947 -11.257 -8.622 1.00 1.88 H new ATOM 0 HA ARG A 16 3.942 -11.406 -6.629 1.00 1.89 H new ATOM 0 HB2 ARG A 16 5.484 -10.947 -8.549 1.00 2.03 H new ATOM 0 HB3 ARG A 16 4.325 -12.212 -8.908 1.00 2.03 H new ATOM 0 HG2 ARG A 16 2.904 -9.980 -9.718 1.00 2.27 H new ATOM 0 HG3 ARG A 16 4.541 -9.459 -10.062 1.00 2.27 H new ATOM 0 HD2 ARG A 16 4.034 -10.590 -12.050 1.00 2.52 H new ATOM 0 HD3 ARG A 16 4.796 -11.878 -11.138 1.00 2.52 H new ATOM 0 HE ARG A 16 1.989 -11.897 -10.534 1.00 3.05 H new ATOM 0 HH11 ARG A 16 4.243 -12.522 -13.195 1.00 3.65 H new ATOM 0 HH12 ARG A 16 3.184 -13.711 -13.961 1.00 3.65 H new ATOM 0 HH21 ARG A 16 0.673 -13.420 -11.552 1.00 4.27 H new ATOM 0 HH22 ARG A 16 1.194 -14.210 -13.044 1.00 4.27 H new ATOM 224 N LYS A 17 5.098 -9.050 -6.589 1.00 1.67 N ATOM 225 CA LYS A 17 5.474 -7.690 -6.212 1.00 1.53 C ATOM 226 C LYS A 17 6.344 -7.060 -7.298 1.00 1.51 C ATOM 227 O LYS A 17 7.387 -7.599 -7.669 1.00 1.61 O ATOM 228 CB LYS A 17 6.247 -7.686 -4.889 1.00 1.59 C ATOM 229 CG LYS A 17 5.488 -8.504 -3.841 1.00 1.98 C ATOM 230 CD LYS A 17 6.116 -8.280 -2.464 1.00 2.07 C ATOM 231 CE LYS A 17 7.277 -9.256 -2.265 1.00 2.71 C ATOM 232 NZ LYS A 17 7.348 -9.658 -0.832 1.00 3.18 N ATOM 0 H LYS A 17 5.818 -9.753 -6.425 1.00 1.67 H new ATOM 0 HA LYS A 17 4.558 -7.111 -6.093 1.00 1.53 H new ATOM 0 HB2 LYS A 17 7.243 -8.104 -5.038 1.00 1.59 H new ATOM 0 HB3 LYS A 17 6.380 -6.663 -4.538 1.00 1.59 H new ATOM 0 HG2 LYS A 17 4.438 -8.210 -3.826 1.00 1.98 H new ATOM 0 HG3 LYS A 17 5.519 -9.563 -4.099 1.00 1.98 H new ATOM 0 HD2 LYS A 17 6.472 -7.253 -2.378 1.00 2.07 H new ATOM 0 HD3 LYS A 17 5.368 -8.425 -1.684 1.00 2.07 H new ATOM 0 HE2 LYS A 17 7.139 -10.135 -2.894 1.00 2.71 H new ATOM 0 HE3 LYS A 17 8.214 -8.790 -2.570 1.00 2.71 H new ATOM 0 HZ1 LYS A 17 8.137 -10.322 -0.696 1.00 3.18 H new ATOM 0 HZ2 LYS A 17 7.499 -8.815 -0.242 1.00 3.18 H new ATOM 0 HZ3 LYS A 17 6.457 -10.118 -0.556 1.00 3.18 H new ATOM 246 N ILE A 18 5.899 -5.913 -7.802 1.00 1.40 N ATOM 247 CA ILE A 18 6.636 -5.209 -8.850 1.00 1.41 C ATOM 248 C ILE A 18 7.638 -4.229 -8.221 1.00 1.34 C ATOM 249 O ILE A 18 7.322 -3.574 -7.229 1.00 1.25 O ATOM 250 CB ILE A 18 5.662 -4.435 -9.745 1.00 1.35 C ATOM 251 CG1 ILE A 18 4.594 -5.393 -10.279 1.00 1.44 C ATOM 252 CG2 ILE A 18 6.419 -3.815 -10.922 1.00 1.42 C ATOM 253 CD1 ILE A 18 3.531 -4.604 -11.044 1.00 1.39 C ATOM 0 H ILE A 18 5.038 -5.453 -7.506 1.00 1.40 H new ATOM 0 HA ILE A 18 7.176 -5.941 -9.450 1.00 1.41 H new ATOM 0 HB ILE A 18 5.190 -3.643 -9.163 1.00 1.35 H new ATOM 0 HG12 ILE A 18 5.052 -6.135 -10.934 1.00 1.44 H new ATOM 0 HG13 ILE A 18 4.134 -5.937 -9.454 1.00 1.44 H new ATOM 0 HG21 ILE A 18 5.721 -3.266 -11.555 1.00 1.42 H new ATOM 0 HG22 ILE A 18 7.181 -3.133 -10.546 1.00 1.42 H new ATOM 0 HG23 ILE A 18 6.894 -4.604 -11.505 1.00 1.42 H new ATOM 0 HD11 ILE A 18 2.772 -5.289 -11.423 1.00 1.39 H new ATOM 0 HD12 ILE A 18 3.065 -3.879 -10.376 1.00 1.39 H new ATOM 0 HD13 ILE A 18 3.997 -4.081 -11.879 1.00 1.39 H new ATOM 265 N PRO A 19 8.860 -4.107 -8.779 1.00 1.42 N ATOM 266 CA PRO A 19 9.873 -3.188 -8.228 1.00 1.41 C ATOM 267 C PRO A 19 9.650 -1.739 -8.648 1.00 1.34 C ATOM 268 O PRO A 19 8.966 -1.456 -9.631 1.00 1.33 O ATOM 269 CB PRO A 19 11.167 -3.733 -8.812 1.00 1.55 C ATOM 270 CG PRO A 19 10.800 -4.508 -10.072 1.00 1.63 C ATOM 271 CD PRO A 19 9.312 -4.861 -9.975 1.00 1.56 C ATOM 0 HA PRO A 19 9.854 -3.155 -7.139 1.00 1.41 H new ATOM 0 HB2 PRO A 19 11.856 -2.921 -9.046 1.00 1.55 H new ATOM 0 HB3 PRO A 19 11.670 -4.381 -8.094 1.00 1.55 H new ATOM 0 HG2 PRO A 19 10.995 -3.909 -10.962 1.00 1.63 H new ATOM 0 HG3 PRO A 19 11.404 -5.411 -10.157 1.00 1.63 H new ATOM 0 HD2 PRO A 19 8.768 -4.560 -10.870 1.00 1.56 H new ATOM 0 HD3 PRO A 19 9.160 -5.934 -9.856 1.00 1.56 H new ATOM 279 N LEU A 20 10.234 -0.826 -7.878 1.00 1.32 N ATOM 280 CA LEU A 20 10.095 0.603 -8.159 1.00 1.31 C ATOM 281 C LEU A 20 11.058 1.043 -9.256 1.00 1.40 C ATOM 282 O LEU A 20 10.694 1.804 -10.153 1.00 1.43 O ATOM 283 CB LEU A 20 10.372 1.426 -6.897 1.00 1.31 C ATOM 284 CG LEU A 20 9.528 0.893 -5.736 1.00 1.26 C ATOM 285 CD1 LEU A 20 9.909 1.630 -4.451 1.00 1.32 C ATOM 286 CD2 LEU A 20 8.044 1.121 -6.035 1.00 1.19 C ATOM 0 H LEU A 20 10.804 -1.045 -7.061 1.00 1.32 H new ATOM 0 HA LEU A 20 9.072 0.773 -8.493 1.00 1.31 H new ATOM 0 HB2 LEU A 20 11.431 1.374 -6.643 1.00 1.31 H new ATOM 0 HB3 LEU A 20 10.138 2.475 -7.077 1.00 1.31 H new ATOM 0 HG LEU A 20 9.712 -0.174 -5.612 1.00 1.26 H new ATOM 0 HD11 LEU A 20 9.309 1.252 -3.623 1.00 1.32 H new ATOM 0 HD12 LEU A 20 10.965 1.467 -4.238 1.00 1.32 H new ATOM 0 HD13 LEU A 20 9.724 2.697 -4.575 1.00 1.32 H new ATOM 0 HD21 LEU A 20 7.444 0.741 -5.208 1.00 1.19 H new ATOM 0 HD22 LEU A 20 7.858 2.188 -6.159 1.00 1.19 H new ATOM 0 HD23 LEU A 20 7.773 0.596 -6.951 1.00 1.19 H new ATOM 298 N GLN A 21 12.295 0.566 -9.167 1.00 1.48 N ATOM 299 CA GLN A 21 13.319 0.925 -10.150 1.00 1.59 C ATOM 300 C GLN A 21 12.880 0.552 -11.564 1.00 1.61 C ATOM 301 O GLN A 21 13.259 1.202 -12.538 1.00 1.69 O ATOM 302 CB GLN A 21 14.637 0.215 -9.836 1.00 1.68 C ATOM 303 CG GLN A 21 15.748 0.789 -10.716 1.00 1.78 C ATOM 304 CD GLN A 21 17.105 0.441 -10.115 1.00 1.91 C ATOM 305 OE1 GLN A 21 17.510 -0.722 -10.108 1.00 2.31 O ATOM 306 NE2 GLN A 21 17.841 1.389 -9.603 1.00 2.28 N ATOM 0 H GLN A 21 12.614 -0.065 -8.432 1.00 1.48 H new ATOM 0 HA GLN A 21 13.461 2.004 -10.094 1.00 1.59 H new ATOM 0 HB2 GLN A 21 14.890 0.343 -8.783 1.00 1.68 H new ATOM 0 HB3 GLN A 21 14.536 -0.856 -10.012 1.00 1.68 H new ATOM 0 HG2 GLN A 21 15.672 0.386 -11.726 1.00 1.78 H new ATOM 0 HG3 GLN A 21 15.641 1.871 -10.796 1.00 1.78 H new ATOM 0 HE21 GLN A 21 17.507 2.353 -9.608 1.00 2.28 H new ATOM 0 HE22 GLN A 21 18.750 1.166 -9.198 1.00 2.28 H new ATOM 315 N ARG A 22 12.074 -0.498 -11.665 1.00 1.58 N ATOM 316 CA ARG A 22 11.586 -0.947 -12.965 1.00 1.64 C ATOM 317 C ARG A 22 10.262 -0.268 -13.329 1.00 1.57 C ATOM 318 O ARG A 22 9.819 -0.333 -14.476 1.00 1.65 O ATOM 319 CB ARG A 22 11.378 -2.462 -12.956 1.00 1.67 C ATOM 320 CG ARG A 22 11.537 -3.010 -14.374 1.00 1.81 C ATOM 321 CD ARG A 22 12.979 -3.475 -14.582 1.00 2.19 C ATOM 322 NE ARG A 22 13.347 -4.481 -13.583 1.00 2.69 N ATOM 323 CZ ARG A 22 12.882 -5.738 -13.632 1.00 3.31 C ATOM 324 NH1 ARG A 22 12.071 -6.127 -14.587 1.00 3.61 N ATOM 325 NH2 ARG A 22 13.243 -6.589 -12.711 1.00 4.07 N ATOM 0 H ARG A 22 11.747 -1.050 -10.872 1.00 1.58 H new ATOM 0 HA ARG A 22 12.337 -0.677 -13.708 1.00 1.64 H new ATOM 0 HB2 ARG A 22 12.100 -2.934 -12.290 1.00 1.67 H new ATOM 0 HB3 ARG A 22 10.386 -2.701 -12.572 1.00 1.67 H new ATOM 0 HG2 ARG A 22 10.849 -3.840 -14.534 1.00 1.81 H new ATOM 0 HG3 ARG A 22 11.283 -2.241 -15.103 1.00 1.81 H new ATOM 0 HD2 ARG A 22 13.091 -3.891 -15.583 1.00 2.19 H new ATOM 0 HD3 ARG A 22 13.655 -2.623 -14.513 1.00 2.19 H new ATOM 0 HE ARG A 22 13.977 -4.217 -12.826 1.00 2.69 H new ATOM 0 HH11 ARG A 22 11.783 -5.469 -15.311 1.00 3.61 H new ATOM 0 HH12 ARG A 22 11.729 -7.088 -14.606 1.00 3.61 H new ATOM 0 HH21 ARG A 22 13.873 -6.296 -11.964 1.00 4.07 H new ATOM 0 HH22 ARG A 22 12.896 -7.548 -12.738 1.00 4.07 H new ATOM 339 N LEU A 23 9.629 0.378 -12.348 1.00 1.46 N ATOM 340 CA LEU A 23 8.354 1.049 -12.591 1.00 1.41 C ATOM 341 C LEU A 23 8.541 2.278 -13.476 1.00 1.51 C ATOM 342 O LEU A 23 9.522 3.012 -13.352 1.00 1.58 O ATOM 343 CB LEU A 23 7.719 1.485 -11.265 1.00 1.30 C ATOM 344 CG LEU A 23 6.708 0.434 -10.807 1.00 1.21 C ATOM 345 CD1 LEU A 23 6.271 0.739 -9.369 1.00 1.12 C ATOM 346 CD2 LEU A 23 5.488 0.467 -11.732 1.00 1.22 C ATOM 0 H LEU A 23 9.974 0.450 -11.391 1.00 1.46 H new ATOM 0 HA LEU A 23 7.700 0.340 -13.098 1.00 1.41 H new ATOM 0 HB2 LEU A 23 8.491 1.615 -10.507 1.00 1.30 H new ATOM 0 HB3 LEU A 23 7.226 2.449 -11.387 1.00 1.30 H new ATOM 0 HG LEU A 23 7.166 -0.555 -10.844 1.00 1.21 H new ATOM 0 HD11 LEU A 23 5.550 -0.010 -9.041 1.00 1.12 H new ATOM 0 HD12 LEU A 23 7.141 0.717 -8.712 1.00 1.12 H new ATOM 0 HD13 LEU A 23 5.811 1.727 -9.330 1.00 1.12 H new ATOM 0 HD21 LEU A 23 4.765 -0.282 -11.408 1.00 1.22 H new ATOM 0 HD22 LEU A 23 5.029 1.455 -11.694 1.00 1.22 H new ATOM 0 HD23 LEU A 23 5.800 0.251 -12.754 1.00 1.22 H new ATOM 358 N GLU A 24 7.575 2.493 -14.363 1.00 1.55 N ATOM 359 CA GLU A 24 7.614 3.639 -15.267 1.00 1.66 C ATOM 360 C GLU A 24 6.439 4.572 -14.975 1.00 1.63 C ATOM 361 O GLU A 24 6.581 5.795 -14.981 1.00 1.71 O ATOM 362 CB GLU A 24 7.539 3.173 -16.724 1.00 1.79 C ATOM 363 CG GLU A 24 8.950 3.084 -17.309 1.00 2.10 C ATOM 364 CD GLU A 24 9.452 4.484 -17.644 1.00 2.48 C ATOM 365 OE1 GLU A 24 9.136 5.399 -16.901 1.00 2.89 O ATOM 366 OE2 GLU A 24 10.148 4.621 -18.637 1.00 3.03 O ATOM 0 H GLU A 24 6.758 1.892 -14.476 1.00 1.55 H new ATOM 0 HA GLU A 24 8.552 4.171 -15.110 1.00 1.66 H new ATOM 0 HB2 GLU A 24 7.049 2.201 -16.780 1.00 1.79 H new ATOM 0 HB3 GLU A 24 6.936 3.868 -17.308 1.00 1.79 H new ATOM 0 HG2 GLU A 24 9.621 2.607 -16.595 1.00 2.10 H new ATOM 0 HG3 GLU A 24 8.945 2.464 -18.205 1.00 2.10 H new ATOM 373 N SER A 25 5.278 3.976 -14.717 1.00 1.54 N ATOM 374 CA SER A 25 4.076 4.750 -14.418 1.00 1.52 C ATOM 375 C SER A 25 2.974 3.820 -13.920 1.00 1.41 C ATOM 376 O SER A 25 3.174 2.612 -13.800 1.00 1.40 O ATOM 377 CB SER A 25 3.585 5.485 -15.665 1.00 1.67 C ATOM 378 OG SER A 25 3.814 4.674 -16.810 1.00 2.07 O ATOM 0 H SER A 25 5.144 2.965 -14.709 1.00 1.54 H new ATOM 0 HA SER A 25 4.321 5.481 -13.648 1.00 1.52 H new ATOM 0 HB2 SER A 25 2.523 5.712 -15.573 1.00 1.67 H new ATOM 0 HB3 SER A 25 4.106 6.437 -15.769 1.00 1.67 H new ATOM 0 HG SER A 25 3.498 5.142 -17.611 1.00 2.07 H new ATOM 384 N TYR A 26 1.808 4.390 -13.632 1.00 1.39 N ATOM 385 CA TYR A 26 0.690 3.585 -13.151 1.00 1.30 C ATOM 386 C TYR A 26 -0.645 4.233 -13.514 1.00 1.36 C ATOM 387 O TYR A 26 -0.773 5.457 -13.554 1.00 1.44 O ATOM 388 CB TYR A 26 0.793 3.362 -11.627 1.00 1.15 C ATOM 389 CG TYR A 26 0.451 4.621 -10.846 1.00 1.13 C ATOM 390 CD1 TYR A 26 1.143 5.816 -11.088 1.00 1.57 C ATOM 391 CD2 TYR A 26 -0.560 4.584 -9.874 1.00 1.74 C ATOM 392 CE1 TYR A 26 0.823 6.970 -10.362 1.00 1.62 C ATOM 393 CE2 TYR A 26 -0.877 5.739 -9.149 1.00 1.73 C ATOM 394 CZ TYR A 26 -0.186 6.931 -9.393 1.00 1.19 C ATOM 395 OH TYR A 26 -0.500 8.068 -8.678 1.00 1.28 O ATOM 0 H TYR A 26 1.614 5.387 -13.721 1.00 1.39 H new ATOM 0 HA TYR A 26 0.738 2.613 -13.642 1.00 1.30 H new ATOM 0 HB2 TYR A 26 0.120 2.557 -11.331 1.00 1.15 H new ATOM 0 HB3 TYR A 26 1.804 3.041 -11.374 1.00 1.15 H new ATOM 0 HD1 TYR A 26 1.923 5.847 -11.834 1.00 1.57 H new ATOM 0 HD2 TYR A 26 -1.094 3.664 -9.685 1.00 1.74 H new ATOM 0 HE1 TYR A 26 1.355 7.891 -10.550 1.00 1.62 H new ATOM 0 HE2 TYR A 26 -1.655 5.710 -8.401 1.00 1.73 H new ATOM 0 HH TYR A 26 -1.346 7.932 -8.203 1.00 1.28 H new ATOM 405 N ARG A 27 -1.633 3.388 -13.781 1.00 1.34 N ATOM 406 CA ARG A 27 -2.963 3.870 -14.143 1.00 1.42 C ATOM 407 C ARG A 27 -4.007 3.305 -13.188 1.00 1.32 C ATOM 408 O ARG A 27 -4.191 2.092 -13.093 1.00 1.29 O ATOM 409 CB ARG A 27 -3.313 3.451 -15.575 1.00 1.57 C ATOM 410 CG ARG A 27 -4.171 4.534 -16.231 1.00 1.91 C ATOM 411 CD ARG A 27 -3.271 5.498 -17.006 1.00 2.15 C ATOM 412 NE ARG A 27 -3.886 6.825 -17.089 1.00 2.51 N ATOM 413 CZ ARG A 27 -3.253 7.869 -17.643 1.00 2.96 C ATOM 414 NH1 ARG A 27 -2.045 7.749 -18.139 1.00 3.26 N ATOM 415 NH2 ARG A 27 -3.852 9.029 -17.690 1.00 3.60 N ATOM 0 H ARG A 27 -1.542 2.372 -13.755 1.00 1.34 H new ATOM 0 HA ARG A 27 -2.960 4.958 -14.076 1.00 1.42 H new ATOM 0 HB2 ARG A 27 -2.402 3.296 -16.152 1.00 1.57 H new ATOM 0 HB3 ARG A 27 -3.850 2.503 -15.566 1.00 1.57 H new ATOM 0 HG2 ARG A 27 -4.899 4.079 -16.903 1.00 1.91 H new ATOM 0 HG3 ARG A 27 -4.734 5.076 -15.472 1.00 1.91 H new ATOM 0 HD2 ARG A 27 -2.300 5.571 -16.516 1.00 2.15 H new ATOM 0 HD3 ARG A 27 -3.093 5.111 -18.009 1.00 2.15 H new ATOM 0 HE ARG A 27 -4.825 6.959 -16.714 1.00 2.51 H new ATOM 0 HH11 ARG A 27 -1.568 6.848 -18.108 1.00 3.26 H new ATOM 0 HH12 ARG A 27 -1.582 8.557 -18.556 1.00 3.26 H new ATOM 0 HH21 ARG A 27 -4.792 9.134 -17.308 1.00 3.60 H new ATOM 0 HH22 ARG A 27 -3.380 9.830 -18.109 1.00 3.60 H new ATOM 429 N ARG A 28 -4.686 4.199 -12.477 1.00 1.31 N ATOM 430 CA ARG A 28 -5.707 3.779 -11.522 1.00 1.25 C ATOM 431 C ARG A 28 -7.058 3.609 -12.211 1.00 1.35 C ATOM 432 O ARG A 28 -7.377 4.306 -13.175 1.00 1.48 O ATOM 433 CB ARG A 28 -5.841 4.806 -10.396 1.00 1.26 C ATOM 434 CG ARG A 28 -6.771 4.260 -9.308 1.00 1.25 C ATOM 435 CD ARG A 28 -6.325 4.788 -7.944 1.00 1.52 C ATOM 436 NE ARG A 28 -7.464 4.872 -7.026 1.00 1.69 N ATOM 437 CZ ARG A 28 -8.467 5.743 -7.211 1.00 2.01 C ATOM 438 NH1 ARG A 28 -8.472 6.567 -8.232 1.00 2.51 N ATOM 439 NH2 ARG A 28 -9.455 5.771 -6.359 1.00 2.49 N ATOM 0 H ARG A 28 -4.551 5.208 -12.542 1.00 1.31 H new ATOM 0 HA ARG A 28 -5.398 2.821 -11.104 1.00 1.25 H new ATOM 0 HB2 ARG A 28 -4.861 5.027 -9.973 1.00 1.26 H new ATOM 0 HB3 ARG A 28 -6.236 5.742 -10.790 1.00 1.26 H new ATOM 0 HG2 ARG A 28 -7.799 4.562 -9.508 1.00 1.25 H new ATOM 0 HG3 ARG A 28 -6.752 3.170 -9.312 1.00 1.25 H new ATOM 0 HD2 ARG A 28 -5.562 4.132 -7.526 1.00 1.52 H new ATOM 0 HD3 ARG A 28 -5.871 5.772 -8.060 1.00 1.52 H new ATOM 0 HE ARG A 28 -7.495 4.248 -6.220 1.00 1.69 H new ATOM 0 HH11 ARG A 28 -7.704 6.553 -8.903 1.00 2.51 H new ATOM 0 HH12 ARG A 28 -9.244 7.222 -8.355 1.00 2.51 H new ATOM 0 HH21 ARG A 28 -9.459 5.135 -5.562 1.00 2.49 H new ATOM 0 HH22 ARG A 28 -10.223 6.429 -6.490 1.00 2.49 H new ATOM 453 N ILE A 29 -7.848 2.675 -11.691 1.00 1.33 N ATOM 454 CA ILE A 29 -9.176 2.402 -12.237 1.00 1.45 C ATOM 455 C ILE A 29 -10.206 3.238 -11.460 1.00 1.43 C ATOM 456 O ILE A 29 -9.867 4.299 -10.937 1.00 1.36 O ATOM 457 CB ILE A 29 -9.505 0.887 -12.157 1.00 1.51 C ATOM 458 CG1 ILE A 29 -8.225 0.034 -12.282 1.00 1.57 C ATOM 459 CG2 ILE A 29 -10.462 0.503 -13.297 1.00 1.67 C ATOM 460 CD1 ILE A 29 -7.498 0.354 -13.595 1.00 1.70 C ATOM 0 H ILE A 29 -7.593 2.094 -10.892 1.00 1.33 H new ATOM 0 HA ILE A 29 -9.206 2.680 -13.291 1.00 1.45 H new ATOM 0 HB ILE A 29 -9.969 0.695 -11.189 1.00 1.51 H new ATOM 0 HG12 ILE A 29 -7.566 0.229 -11.436 1.00 1.57 H new ATOM 0 HG13 ILE A 29 -8.481 -1.025 -12.249 1.00 1.57 H new ATOM 0 HG21 ILE A 29 -10.690 -0.561 -13.237 1.00 1.67 H new ATOM 0 HG22 ILE A 29 -11.384 1.078 -13.207 1.00 1.67 H new ATOM 0 HG23 ILE A 29 -9.991 0.720 -14.256 1.00 1.67 H new ATOM 0 HD11 ILE A 29 -6.597 -0.255 -13.670 1.00 1.70 H new ATOM 0 HD12 ILE A 29 -8.155 0.135 -14.437 1.00 1.70 H new ATOM 0 HD13 ILE A 29 -7.225 1.409 -13.612 1.00 1.70 H new ATOM 472 N THR A 30 -11.460 2.776 -11.398 1.00 1.59 N ATOM 473 CA THR A 30 -12.526 3.505 -10.695 1.00 1.64 C ATOM 474 C THR A 30 -13.024 4.653 -11.567 1.00 1.87 C ATOM 475 O THR A 30 -13.233 5.774 -11.101 1.00 2.31 O ATOM 476 CB THR A 30 -12.053 4.057 -9.340 1.00 1.74 C ATOM 477 OG1 THR A 30 -11.154 3.133 -8.742 1.00 2.30 O ATOM 478 CG2 THR A 30 -13.260 4.263 -8.422 1.00 2.22 C ATOM 0 H THR A 30 -11.763 1.901 -11.826 1.00 1.59 H new ATOM 0 HA THR A 30 -13.334 2.800 -10.502 1.00 1.64 H new ATOM 0 HB THR A 30 -11.547 5.011 -9.492 1.00 1.74 H new ATOM 0 HG1 THR A 30 -10.850 3.484 -7.879 1.00 2.30 H new ATOM 0 HG21 THR A 30 -12.924 4.654 -7.462 1.00 2.22 H new ATOM 0 HG22 THR A 30 -13.950 4.971 -8.881 1.00 2.22 H new ATOM 0 HG23 THR A 30 -13.767 3.310 -8.268 1.00 2.22 H new ATOM 486 N SER A 31 -13.207 4.347 -12.848 1.00 2.05 N ATOM 487 CA SER A 31 -13.682 5.334 -13.812 1.00 2.29 C ATOM 488 C SER A 31 -15.058 5.869 -13.396 1.00 2.24 C ATOM 489 O SER A 31 -15.445 5.770 -12.232 1.00 2.70 O ATOM 490 CB SER A 31 -13.766 4.699 -15.204 1.00 3.07 C ATOM 491 OG SER A 31 -14.057 5.707 -16.164 1.00 3.47 O ATOM 0 H SER A 31 -13.033 3.423 -13.243 1.00 2.05 H new ATOM 0 HA SER A 31 -12.979 6.167 -13.838 1.00 2.29 H new ATOM 0 HB2 SER A 31 -12.824 4.208 -15.450 1.00 3.07 H new ATOM 0 HB3 SER A 31 -14.540 3.931 -15.220 1.00 3.07 H new ATOM 0 HG SER A 31 -14.110 5.304 -17.056 1.00 3.47 H new ATOM 497 N GLY A 32 -15.789 6.449 -14.356 1.00 2.23 N ATOM 498 CA GLY A 32 -17.117 7.010 -14.083 1.00 2.54 C ATOM 499 C GLY A 32 -17.982 6.079 -13.228 1.00 2.44 C ATOM 500 O GLY A 32 -18.785 6.539 -12.418 1.00 2.68 O ATOM 0 H GLY A 32 -15.484 6.542 -15.325 1.00 2.23 H new ATOM 0 HA2 GLY A 32 -17.006 7.967 -13.574 1.00 2.54 H new ATOM 0 HA3 GLY A 32 -17.625 7.208 -15.027 1.00 2.54 H new ATOM 504 N LYS A 33 -17.813 4.770 -13.413 1.00 2.37 N ATOM 505 CA LYS A 33 -18.599 3.812 -12.638 1.00 2.49 C ATOM 506 C LYS A 33 -18.093 2.380 -12.832 1.00 2.30 C ATOM 507 O LYS A 33 -18.785 1.529 -13.395 1.00 2.48 O ATOM 508 CB LYS A 33 -20.075 3.889 -13.042 1.00 2.87 C ATOM 509 CG LYS A 33 -20.950 3.477 -11.854 1.00 3.62 C ATOM 510 CD LYS A 33 -20.852 4.536 -10.746 1.00 4.07 C ATOM 511 CE LYS A 33 -20.624 3.854 -9.394 1.00 4.74 C ATOM 512 NZ LYS A 33 -21.939 3.556 -8.758 1.00 5.35 N ATOM 0 H LYS A 33 -17.156 4.357 -14.075 1.00 2.37 H new ATOM 0 HA LYS A 33 -18.490 4.074 -11.586 1.00 2.49 H new ATOM 0 HB2 LYS A 33 -20.325 4.902 -13.358 1.00 2.87 H new ATOM 0 HB3 LYS A 33 -20.265 3.234 -13.892 1.00 2.87 H new ATOM 0 HG2 LYS A 33 -21.986 3.367 -12.174 1.00 3.62 H new ATOM 0 HG3 LYS A 33 -20.629 2.507 -11.473 1.00 3.62 H new ATOM 0 HD2 LYS A 33 -20.034 5.224 -10.959 1.00 4.07 H new ATOM 0 HD3 LYS A 33 -21.766 5.129 -10.715 1.00 4.07 H new ATOM 0 HE2 LYS A 33 -20.057 2.933 -9.531 1.00 4.74 H new ATOM 0 HE3 LYS A 33 -20.032 4.499 -8.745 1.00 4.74 H new ATOM 0 HZ1 LYS A 33 -21.784 3.093 -7.840 1.00 5.35 H new ATOM 0 HZ2 LYS A 33 -22.464 4.442 -8.614 1.00 5.35 H new ATOM 0 HZ3 LYS A 33 -22.488 2.925 -9.376 1.00 5.35 H new ATOM 526 N CYS A 34 -16.886 2.113 -12.340 1.00 2.10 N ATOM 527 CA CYS A 34 -16.315 0.771 -12.447 1.00 1.97 C ATOM 528 C CYS A 34 -16.972 -0.148 -11.408 1.00 2.00 C ATOM 529 O CYS A 34 -17.504 0.333 -10.407 1.00 2.06 O ATOM 530 CB CYS A 34 -14.802 0.797 -12.199 1.00 1.79 C ATOM 531 SG CYS A 34 -13.919 0.996 -13.769 1.00 1.82 S ATOM 0 H CYS A 34 -16.291 2.795 -11.870 1.00 2.10 H new ATOM 0 HA CYS A 34 -16.501 0.400 -13.455 1.00 1.97 H new ATOM 0 HB2 CYS A 34 -14.550 1.615 -11.524 1.00 1.79 H new ATOM 0 HB3 CYS A 34 -14.489 -0.126 -11.711 1.00 1.79 H new ATOM 0 HG CYS A 34 -13.029 0.056 -13.888 1.00 1.82 H new ATOM 536 N PRO A 35 -16.951 -1.473 -11.623 1.00 2.03 N ATOM 537 CA PRO A 35 -17.561 -2.421 -10.674 1.00 2.12 C ATOM 538 C PRO A 35 -16.649 -2.733 -9.490 1.00 1.98 C ATOM 539 O PRO A 35 -17.113 -2.982 -8.377 1.00 2.08 O ATOM 540 CB PRO A 35 -17.767 -3.658 -11.536 1.00 2.27 C ATOM 541 CG PRO A 35 -16.767 -3.575 -12.683 1.00 2.22 C ATOM 542 CD PRO A 35 -16.329 -2.112 -12.804 1.00 2.06 C ATOM 0 HA PRO A 35 -18.473 -2.032 -10.221 1.00 2.12 H new ATOM 0 HB2 PRO A 35 -17.610 -4.565 -10.952 1.00 2.27 H new ATOM 0 HB3 PRO A 35 -18.788 -3.697 -11.917 1.00 2.27 H new ATOM 0 HG2 PRO A 35 -15.908 -4.218 -12.491 1.00 2.22 H new ATOM 0 HG3 PRO A 35 -17.220 -3.918 -13.613 1.00 2.22 H new ATOM 0 HD2 PRO A 35 -15.243 -2.014 -12.789 1.00 2.06 H new ATOM 0 HD3 PRO A 35 -16.677 -1.663 -13.734 1.00 2.06 H new ATOM 550 N GLN A 36 -15.345 -2.719 -9.745 1.00 1.80 N ATOM 551 CA GLN A 36 -14.369 -3.005 -8.696 1.00 1.69 C ATOM 552 C GLN A 36 -13.163 -2.078 -8.819 1.00 1.54 C ATOM 553 O GLN A 36 -12.473 -2.067 -9.839 1.00 1.55 O ATOM 554 CB GLN A 36 -13.887 -4.454 -8.792 1.00 1.77 C ATOM 555 CG GLN A 36 -15.010 -5.402 -8.364 1.00 1.97 C ATOM 556 CD GLN A 36 -14.901 -5.681 -6.869 1.00 2.66 C ATOM 557 OE1 GLN A 36 -15.770 -5.288 -6.092 1.00 3.13 O ATOM 558 NE2 GLN A 36 -13.872 -6.346 -6.416 1.00 3.28 N ATOM 0 H GLN A 36 -14.941 -2.515 -10.659 1.00 1.80 H new ATOM 0 HA GLN A 36 -14.857 -2.844 -7.735 1.00 1.69 H new ATOM 0 HB2 GLN A 36 -13.579 -4.678 -9.813 1.00 1.77 H new ATOM 0 HB3 GLN A 36 -13.013 -4.599 -8.156 1.00 1.77 H new ATOM 0 HG2 GLN A 36 -15.980 -4.960 -8.592 1.00 1.97 H new ATOM 0 HG3 GLN A 36 -14.946 -6.335 -8.924 1.00 1.97 H new ATOM 0 HE21 GLN A 36 -13.152 -6.672 -7.060 1.00 3.28 H new ATOM 0 HE22 GLN A 36 -13.789 -6.539 -5.418 1.00 3.28 H new ATOM 567 N LYS A 37 -12.914 -1.303 -7.767 1.00 1.47 N ATOM 568 CA LYS A 37 -11.782 -0.379 -7.767 1.00 1.36 C ATOM 569 C LYS A 37 -10.473 -1.156 -7.866 1.00 1.24 C ATOM 570 O LYS A 37 -10.403 -2.325 -7.486 1.00 1.26 O ATOM 571 CB LYS A 37 -11.770 0.456 -6.485 1.00 1.41 C ATOM 572 CG LYS A 37 -13.014 1.345 -6.442 1.00 2.00 C ATOM 573 CD LYS A 37 -13.016 2.158 -5.145 1.00 2.27 C ATOM 574 CE LYS A 37 -13.805 1.407 -4.071 1.00 2.94 C ATOM 575 NZ LYS A 37 -14.187 2.353 -2.985 1.00 3.31 N ATOM 0 H LYS A 37 -13.472 -1.295 -6.913 1.00 1.47 H new ATOM 0 HA LYS A 37 -11.883 0.284 -8.626 1.00 1.36 H new ATOM 0 HB2 LYS A 37 -11.747 -0.198 -5.613 1.00 1.41 H new ATOM 0 HB3 LYS A 37 -10.870 1.070 -6.447 1.00 1.41 H new ATOM 0 HG2 LYS A 37 -13.026 2.014 -7.303 1.00 2.00 H new ATOM 0 HG3 LYS A 37 -13.914 0.733 -6.501 1.00 2.00 H new ATOM 0 HD2 LYS A 37 -11.993 2.327 -4.808 1.00 2.27 H new ATOM 0 HD3 LYS A 37 -13.460 3.138 -5.319 1.00 2.27 H new ATOM 0 HE2 LYS A 37 -14.697 0.957 -4.507 1.00 2.94 H new ATOM 0 HE3 LYS A 37 -13.204 0.593 -3.665 1.00 2.94 H new ATOM 0 HZ1 LYS A 37 -14.724 1.844 -2.254 1.00 3.31 H new ATOM 0 HZ2 LYS A 37 -13.329 2.762 -2.563 1.00 3.31 H new ATOM 0 HZ3 LYS A 37 -14.776 3.115 -3.379 1.00 3.31 H new ATOM 589 N ALA A 38 -9.439 -0.501 -8.385 1.00 1.19 N ATOM 590 CA ALA A 38 -8.141 -1.153 -8.529 1.00 1.12 C ATOM 591 C ALA A 38 -7.098 -0.175 -9.066 1.00 1.08 C ATOM 592 O ALA A 38 -7.348 1.025 -9.176 1.00 1.13 O ATOM 593 CB ALA A 38 -8.250 -2.341 -9.489 1.00 1.22 C ATOM 0 H ALA A 38 -9.472 0.466 -8.709 1.00 1.19 H new ATOM 0 HA ALA A 38 -7.830 -1.501 -7.544 1.00 1.12 H new ATOM 0 HB1 ALA A 38 -7.276 -2.819 -9.588 1.00 1.22 H new ATOM 0 HB2 ALA A 38 -8.969 -3.060 -9.097 1.00 1.22 H new ATOM 0 HB3 ALA A 38 -8.583 -1.990 -10.466 1.00 1.22 H new ATOM 599 N VAL A 39 -5.927 -0.710 -9.403 1.00 1.06 N ATOM 600 CA VAL A 39 -4.839 0.107 -9.936 1.00 1.05 C ATOM 601 C VAL A 39 -4.050 -0.695 -10.972 1.00 1.10 C ATOM 602 O VAL A 39 -4.101 -1.922 -10.995 1.00 1.14 O ATOM 603 CB VAL A 39 -3.897 0.552 -8.801 1.00 0.95 C ATOM 604 CG1 VAL A 39 -2.711 1.348 -9.363 1.00 0.89 C ATOM 605 CG2 VAL A 39 -4.666 1.438 -7.819 1.00 0.98 C ATOM 0 H VAL A 39 -5.707 -1.702 -9.317 1.00 1.06 H new ATOM 0 HA VAL A 39 -5.265 0.992 -10.408 1.00 1.05 H new ATOM 0 HB VAL A 39 -3.522 -0.337 -8.294 1.00 0.95 H new ATOM 0 HG11 VAL A 39 -2.058 1.653 -8.546 1.00 0.89 H new ATOM 0 HG12 VAL A 39 -2.152 0.724 -10.061 1.00 0.89 H new ATOM 0 HG13 VAL A 39 -3.080 2.233 -9.882 1.00 0.89 H new ATOM 0 HG21 VAL A 39 -4.000 1.753 -7.015 1.00 0.98 H new ATOM 0 HG22 VAL A 39 -5.046 2.316 -8.342 1.00 0.98 H new ATOM 0 HG23 VAL A 39 -5.501 0.877 -7.399 1.00 0.98 H new ATOM 615 N ILE A 40 -3.311 0.015 -11.820 1.00 1.16 N ATOM 616 CA ILE A 40 -2.501 -0.639 -12.843 1.00 1.25 C ATOM 617 C ILE A 40 -1.088 -0.069 -12.824 1.00 1.21 C ATOM 618 O ILE A 40 -0.894 1.141 -12.728 1.00 1.20 O ATOM 619 CB ILE A 40 -3.099 -0.436 -14.237 1.00 1.40 C ATOM 620 CG1 ILE A 40 -4.579 -0.824 -14.225 1.00 1.45 C ATOM 621 CG2 ILE A 40 -2.351 -1.318 -15.239 1.00 1.53 C ATOM 622 CD1 ILE A 40 -5.207 -0.480 -15.578 1.00 1.73 C ATOM 0 H ILE A 40 -3.256 1.034 -11.820 1.00 1.16 H new ATOM 0 HA ILE A 40 -2.480 -1.706 -12.622 1.00 1.25 H new ATOM 0 HB ILE A 40 -3.004 0.611 -14.524 1.00 1.40 H new ATOM 0 HG12 ILE A 40 -4.685 -1.890 -14.023 1.00 1.45 H new ATOM 0 HG13 ILE A 40 -5.098 -0.295 -13.426 1.00 1.45 H new ATOM 0 HG21 ILE A 40 -2.773 -1.177 -16.234 1.00 1.53 H new ATOM 0 HG22 ILE A 40 -1.296 -1.042 -15.250 1.00 1.53 H new ATOM 0 HG23 ILE A 40 -2.450 -2.364 -14.948 1.00 1.53 H new ATOM 0 HD11 ILE A 40 -6.261 -0.756 -15.570 1.00 1.73 H new ATOM 0 HD12 ILE A 40 -5.113 0.590 -15.761 1.00 1.73 H new ATOM 0 HD13 ILE A 40 -4.694 -1.029 -16.367 1.00 1.73 H new ATOM 634 N PHE A 41 -0.104 -0.954 -12.908 1.00 1.24 N ATOM 635 CA PHE A 41 1.291 -0.526 -12.891 1.00 1.23 C ATOM 636 C PHE A 41 1.957 -0.796 -14.233 1.00 1.38 C ATOM 637 O PHE A 41 1.528 -1.659 -14.998 1.00 1.49 O ATOM 638 CB PHE A 41 2.062 -1.274 -11.803 1.00 1.17 C ATOM 639 CG PHE A 41 1.619 -0.789 -10.446 1.00 1.03 C ATOM 640 CD1 PHE A 41 1.779 0.557 -10.100 1.00 1.01 C ATOM 641 CD2 PHE A 41 1.054 -1.685 -9.532 1.00 0.96 C ATOM 642 CE1 PHE A 41 1.373 1.008 -8.840 1.00 0.93 C ATOM 643 CE2 PHE A 41 0.647 -1.235 -8.271 1.00 0.87 C ATOM 644 CZ PHE A 41 0.807 0.112 -7.925 1.00 0.85 C ATOM 0 H PHE A 41 -0.241 -1.962 -12.988 1.00 1.24 H new ATOM 0 HA PHE A 41 1.307 0.545 -12.688 1.00 1.23 H new ATOM 0 HB2 PHE A 41 1.888 -2.346 -11.892 1.00 1.17 H new ATOM 0 HB3 PHE A 41 3.133 -1.113 -11.926 1.00 1.17 H new ATOM 0 HD1 PHE A 41 2.216 1.248 -10.806 1.00 1.01 H new ATOM 0 HD2 PHE A 41 0.932 -2.724 -9.800 1.00 0.96 H new ATOM 0 HE1 PHE A 41 1.496 2.047 -8.573 1.00 0.93 H new ATOM 0 HE2 PHE A 41 0.210 -1.926 -7.566 1.00 0.87 H new ATOM 0 HZ PHE A 41 0.494 0.460 -6.952 1.00 0.85 H new ATOM 654 N LYS A 42 3.022 -0.049 -14.500 1.00 1.40 N ATOM 655 CA LYS A 42 3.765 -0.209 -15.743 1.00 1.55 C ATOM 656 C LYS A 42 5.260 -0.189 -15.453 1.00 1.55 C ATOM 657 O LYS A 42 5.760 0.692 -14.755 1.00 1.50 O ATOM 658 CB LYS A 42 3.435 0.912 -16.729 1.00 1.64 C ATOM 659 CG LYS A 42 1.916 1.049 -16.868 1.00 2.00 C ATOM 660 CD LYS A 42 1.592 2.140 -17.890 1.00 2.06 C ATOM 661 CE LYS A 42 0.171 2.655 -17.655 1.00 2.75 C ATOM 662 NZ LYS A 42 -0.434 3.055 -18.956 1.00 2.95 N ATOM 0 H LYS A 42 3.388 0.670 -13.876 1.00 1.40 H new ATOM 0 HA LYS A 42 3.480 -1.163 -16.187 1.00 1.55 H new ATOM 0 HB2 LYS A 42 3.864 1.852 -16.382 1.00 1.64 H new ATOM 0 HB3 LYS A 42 3.881 0.697 -17.700 1.00 1.64 H new ATOM 0 HG2 LYS A 42 1.482 0.100 -17.184 1.00 2.00 H new ATOM 0 HG3 LYS A 42 1.473 1.297 -15.903 1.00 2.00 H new ATOM 0 HD2 LYS A 42 2.306 2.959 -17.802 1.00 2.06 H new ATOM 0 HD3 LYS A 42 1.684 1.744 -18.901 1.00 2.06 H new ATOM 0 HE2 LYS A 42 -0.434 1.881 -17.183 1.00 2.75 H new ATOM 0 HE3 LYS A 42 0.189 3.505 -16.973 1.00 2.75 H new ATOM 0 HZ1 LYS A 42 -1.367 3.484 -18.788 1.00 2.95 H new ATOM 0 HZ2 LYS A 42 0.184 3.745 -19.429 1.00 2.95 H new ATOM 0 HZ3 LYS A 42 -0.542 2.216 -19.561 1.00 2.95 H new ATOM 676 N THR A 43 5.964 -1.173 -15.995 1.00 1.64 N ATOM 677 CA THR A 43 7.406 -1.267 -15.787 1.00 1.67 C ATOM 678 C THR A 43 8.143 -0.571 -16.933 1.00 1.80 C ATOM 679 O THR A 43 7.551 0.209 -17.679 1.00 1.84 O ATOM 680 CB THR A 43 7.839 -2.738 -15.711 1.00 1.74 C ATOM 681 OG1 THR A 43 7.712 -3.336 -16.994 1.00 1.89 O ATOM 682 CG2 THR A 43 6.957 -3.487 -14.707 1.00 1.67 C ATOM 0 H THR A 43 5.567 -1.911 -16.576 1.00 1.64 H new ATOM 0 HA THR A 43 7.656 -0.777 -14.846 1.00 1.67 H new ATOM 0 HB THR A 43 8.878 -2.791 -15.385 1.00 1.74 H new ATOM 0 HG1 THR A 43 7.990 -4.275 -16.946 1.00 1.89 H new ATOM 0 HG21 THR A 43 7.268 -4.530 -14.657 1.00 1.67 H new ATOM 0 HG22 THR A 43 7.058 -3.030 -13.722 1.00 1.67 H new ATOM 0 HG23 THR A 43 5.916 -3.434 -15.026 1.00 1.67 H new ATOM 690 N LYS A 44 9.438 -0.857 -17.072 1.00 1.88 N ATOM 691 CA LYS A 44 10.232 -0.245 -18.136 1.00 2.01 C ATOM 692 C LYS A 44 10.304 -1.158 -19.361 1.00 2.17 C ATOM 693 O LYS A 44 11.272 -1.121 -20.121 1.00 2.32 O ATOM 694 CB LYS A 44 11.655 0.047 -17.644 1.00 2.03 C ATOM 695 CG LYS A 44 12.323 -1.252 -17.163 1.00 2.23 C ATOM 696 CD LYS A 44 13.519 -1.586 -18.061 1.00 2.47 C ATOM 697 CE LYS A 44 14.159 -2.895 -17.591 1.00 2.77 C ATOM 698 NZ LYS A 44 15.208 -3.312 -18.564 1.00 3.19 N ATOM 0 H LYS A 44 9.953 -1.499 -16.470 1.00 1.88 H new ATOM 0 HA LYS A 44 9.744 0.688 -18.416 1.00 2.01 H new ATOM 0 HB2 LYS A 44 12.242 0.491 -18.448 1.00 2.03 H new ATOM 0 HB3 LYS A 44 11.626 0.773 -16.831 1.00 2.03 H new ATOM 0 HG2 LYS A 44 12.652 -1.141 -16.130 1.00 2.23 H new ATOM 0 HG3 LYS A 44 11.603 -2.070 -17.182 1.00 2.23 H new ATOM 0 HD2 LYS A 44 13.195 -1.679 -19.097 1.00 2.47 H new ATOM 0 HD3 LYS A 44 14.250 -0.778 -18.027 1.00 2.47 H new ATOM 0 HE2 LYS A 44 14.597 -2.763 -16.602 1.00 2.77 H new ATOM 0 HE3 LYS A 44 13.400 -3.672 -17.503 1.00 2.77 H new ATOM 0 HZ1 LYS A 44 15.643 -4.201 -18.245 1.00 3.19 H new ATOM 0 HZ2 LYS A 44 14.777 -3.453 -19.500 1.00 3.19 H new ATOM 0 HZ3 LYS A 44 15.937 -2.573 -18.627 1.00 3.19 H new ATOM 712 N LEU A 45 9.269 -1.977 -19.549 1.00 2.17 N ATOM 713 CA LEU A 45 9.228 -2.888 -20.687 1.00 2.34 C ATOM 714 C LEU A 45 7.968 -2.658 -21.528 1.00 2.39 C ATOM 715 O LEU A 45 7.562 -3.525 -22.303 1.00 2.52 O ATOM 716 CB LEU A 45 9.239 -4.337 -20.195 1.00 2.37 C ATOM 717 CG LEU A 45 10.674 -4.869 -20.188 1.00 2.46 C ATOM 718 CD1 LEU A 45 10.826 -5.916 -19.084 1.00 2.44 C ATOM 719 CD2 LEU A 45 10.985 -5.508 -21.543 1.00 2.68 C ATOM 0 H LEU A 45 8.457 -2.027 -18.934 1.00 2.17 H new ATOM 0 HA LEU A 45 10.106 -2.696 -21.304 1.00 2.34 H new ATOM 0 HB2 LEU A 45 8.815 -4.394 -19.192 1.00 2.37 H new ATOM 0 HB3 LEU A 45 8.615 -4.955 -20.841 1.00 2.37 H new ATOM 0 HG LEU A 45 11.366 -4.047 -20.005 1.00 2.46 H new ATOM 0 HD11 LEU A 45 11.848 -6.294 -19.080 1.00 2.44 H new ATOM 0 HD12 LEU A 45 10.603 -5.462 -18.119 1.00 2.44 H new ATOM 0 HD13 LEU A 45 10.135 -6.739 -19.266 1.00 2.44 H new ATOM 0 HD21 LEU A 45 12.007 -5.888 -21.540 1.00 2.68 H new ATOM 0 HD22 LEU A 45 10.293 -6.330 -21.725 1.00 2.68 H new ATOM 0 HD23 LEU A 45 10.877 -4.762 -22.330 1.00 2.68 H new ATOM 731 N ALA A 46 7.352 -1.484 -21.372 1.00 2.31 N ATOM 732 CA ALA A 46 6.141 -1.162 -22.127 1.00 2.37 C ATOM 733 C ALA A 46 5.034 -2.168 -21.820 1.00 2.36 C ATOM 734 O ALA A 46 4.225 -2.506 -22.684 1.00 2.48 O ATOM 735 CB ALA A 46 6.427 -1.176 -23.630 1.00 2.57 C ATOM 0 H ALA A 46 7.667 -0.750 -20.738 1.00 2.31 H new ATOM 0 HA ALA A 46 5.816 -0.165 -21.829 1.00 2.37 H new ATOM 0 HB1 ALA A 46 5.515 -0.934 -24.176 1.00 2.57 H new ATOM 0 HB2 ALA A 46 7.195 -0.438 -23.861 1.00 2.57 H new ATOM 0 HB3 ALA A 46 6.775 -2.166 -23.925 1.00 2.57 H new ATOM 741 N LYS A 47 5.008 -2.645 -20.578 1.00 2.22 N ATOM 742 CA LYS A 47 3.998 -3.614 -20.167 1.00 2.20 C ATOM 743 C LYS A 47 3.206 -3.090 -18.973 1.00 2.02 C ATOM 744 O LYS A 47 3.754 -2.438 -18.083 1.00 1.89 O ATOM 745 CB LYS A 47 4.654 -4.943 -19.785 1.00 2.26 C ATOM 746 CG LYS A 47 5.395 -5.513 -20.996 1.00 2.67 C ATOM 747 CD LYS A 47 4.473 -6.468 -21.756 1.00 2.87 C ATOM 748 CE LYS A 47 5.307 -7.566 -22.417 1.00 3.20 C ATOM 749 NZ LYS A 47 5.882 -7.053 -23.693 1.00 3.49 N ATOM 0 H LYS A 47 5.667 -2.379 -19.846 1.00 2.22 H new ATOM 0 HA LYS A 47 3.323 -3.770 -21.009 1.00 2.20 H new ATOM 0 HB2 LYS A 47 5.348 -4.794 -18.958 1.00 2.26 H new ATOM 0 HB3 LYS A 47 3.897 -5.649 -19.443 1.00 2.26 H new ATOM 0 HG2 LYS A 47 5.718 -4.704 -21.651 1.00 2.67 H new ATOM 0 HG3 LYS A 47 6.293 -6.039 -20.672 1.00 2.67 H new ATOM 0 HD2 LYS A 47 3.747 -6.910 -21.073 1.00 2.87 H new ATOM 0 HD3 LYS A 47 3.909 -5.921 -22.511 1.00 2.87 H new ATOM 0 HE2 LYS A 47 6.106 -7.883 -21.747 1.00 3.20 H new ATOM 0 HE3 LYS A 47 4.687 -8.441 -22.611 1.00 3.20 H new ATOM 0 HZ1 LYS A 47 6.449 -7.799 -24.143 1.00 3.49 H new ATOM 0 HZ2 LYS A 47 5.112 -6.771 -24.332 1.00 3.49 H new ATOM 0 HZ3 LYS A 47 6.487 -6.230 -23.495 1.00 3.49 H new ATOM 763 N ASP A 48 1.908 -3.383 -18.965 1.00 2.03 N ATOM 764 CA ASP A 48 1.042 -2.939 -17.877 1.00 1.88 C ATOM 765 C ASP A 48 0.505 -4.138 -17.101 1.00 1.86 C ATOM 766 O ASP A 48 0.165 -5.169 -17.681 1.00 2.00 O ATOM 767 CB ASP A 48 -0.138 -2.132 -18.425 1.00 1.92 C ATOM 768 CG ASP A 48 0.382 -1.003 -19.308 1.00 1.98 C ATOM 769 OD1 ASP A 48 1.075 -1.298 -20.268 1.00 2.27 O ATOM 770 OD2 ASP A 48 0.079 0.142 -19.013 1.00 2.28 O ATOM 0 H ASP A 48 1.437 -3.921 -19.692 1.00 2.03 H new ATOM 0 HA ASP A 48 1.634 -2.310 -17.212 1.00 1.88 H new ATOM 0 HB2 ASP A 48 -0.800 -2.780 -18.999 1.00 1.92 H new ATOM 0 HB3 ASP A 48 -0.726 -1.723 -17.603 1.00 1.92 H new ATOM 775 N ILE A 49 0.432 -3.989 -15.782 1.00 1.70 N ATOM 776 CA ILE A 49 -0.065 -5.065 -14.927 1.00 1.69 C ATOM 777 C ILE A 49 -1.042 -4.510 -13.896 1.00 1.56 C ATOM 778 O ILE A 49 -0.793 -3.475 -13.282 1.00 1.46 O ATOM 779 CB ILE A 49 1.096 -5.746 -14.192 1.00 1.66 C ATOM 780 CG1 ILE A 49 2.189 -6.148 -15.199 1.00 1.80 C ATOM 781 CG2 ILE A 49 0.586 -6.988 -13.452 1.00 1.71 C ATOM 782 CD1 ILE A 49 1.634 -7.130 -16.240 1.00 2.11 C ATOM 0 H ILE A 49 0.708 -3.142 -15.284 1.00 1.70 H new ATOM 0 HA ILE A 49 -0.572 -5.793 -15.560 1.00 1.69 H new ATOM 0 HB ILE A 49 1.518 -5.049 -13.469 1.00 1.66 H new ATOM 0 HG12 ILE A 49 2.574 -5.259 -15.699 1.00 1.80 H new ATOM 0 HG13 ILE A 49 3.026 -6.605 -14.671 1.00 1.80 H new ATOM 0 HG21 ILE A 49 1.415 -7.468 -12.932 1.00 1.71 H new ATOM 0 HG22 ILE A 49 -0.175 -6.694 -12.729 1.00 1.71 H new ATOM 0 HG23 ILE A 49 0.154 -7.687 -14.169 1.00 1.71 H new ATOM 0 HD11 ILE A 49 2.423 -7.401 -16.942 1.00 2.11 H new ATOM 0 HD12 ILE A 49 1.272 -8.027 -15.737 1.00 2.11 H new ATOM 0 HD13 ILE A 49 0.813 -6.661 -16.781 1.00 2.11 H new ATOM 794 N CYS A 50 -2.158 -5.208 -13.712 1.00 1.60 N ATOM 795 CA CYS A 50 -3.164 -4.769 -12.748 1.00 1.51 C ATOM 796 C CYS A 50 -2.685 -5.026 -11.324 1.00 1.38 C ATOM 797 O CYS A 50 -1.842 -5.890 -11.082 1.00 1.44 O ATOM 798 CB CYS A 50 -4.488 -5.500 -12.977 1.00 1.63 C ATOM 799 SG CYS A 50 -5.463 -4.605 -14.212 1.00 1.82 S ATOM 0 H CYS A 50 -2.388 -6.068 -14.209 1.00 1.60 H new ATOM 0 HA CYS A 50 -3.319 -3.699 -12.889 1.00 1.51 H new ATOM 0 HB2 CYS A 50 -4.300 -6.519 -13.315 1.00 1.63 H new ATOM 0 HB3 CYS A 50 -5.043 -5.572 -12.042 1.00 1.63 H new ATOM 804 N ALA A 51 -3.225 -4.255 -10.385 1.00 1.23 N ATOM 805 CA ALA A 51 -2.841 -4.391 -8.982 1.00 1.13 C ATOM 806 C ALA A 51 -3.983 -3.965 -8.062 1.00 1.06 C ATOM 807 O ALA A 51 -4.765 -3.072 -8.389 1.00 1.05 O ATOM 808 CB ALA A 51 -1.620 -3.518 -8.685 1.00 1.03 C ATOM 0 H ALA A 51 -3.924 -3.535 -10.567 1.00 1.23 H new ATOM 0 HA ALA A 51 -2.604 -5.439 -8.800 1.00 1.13 H new ATOM 0 HB1 ALA A 51 -1.342 -3.626 -7.637 1.00 1.03 H new ATOM 0 HB2 ALA A 51 -0.788 -3.830 -9.316 1.00 1.03 H new ATOM 0 HB3 ALA A 51 -1.860 -2.475 -8.891 1.00 1.03 H new ATOM 814 N ASP A 52 -4.059 -4.610 -6.900 1.00 1.07 N ATOM 815 CA ASP A 52 -5.096 -4.291 -5.922 1.00 1.06 C ATOM 816 C ASP A 52 -4.588 -3.194 -4.979 1.00 0.96 C ATOM 817 O ASP A 52 -3.399 -3.151 -4.669 1.00 0.93 O ATOM 818 CB ASP A 52 -5.456 -5.536 -5.103 1.00 1.20 C ATOM 819 CG ASP A 52 -6.940 -5.520 -4.751 1.00 1.59 C ATOM 820 OD1 ASP A 52 -7.715 -5.012 -5.545 1.00 2.15 O ATOM 821 OD2 ASP A 52 -7.280 -6.019 -3.691 1.00 2.22 O ATOM 0 H ASP A 52 -3.420 -5.352 -6.614 1.00 1.07 H new ATOM 0 HA ASP A 52 -5.984 -3.944 -6.450 1.00 1.06 H new ATOM 0 HB2 ASP A 52 -5.219 -6.436 -5.671 1.00 1.20 H new ATOM 0 HB3 ASP A 52 -4.858 -5.567 -4.192 1.00 1.20 H new ATOM 826 N PRO A 53 -5.465 -2.288 -4.510 1.00 0.98 N ATOM 827 CA PRO A 53 -5.042 -1.200 -3.607 1.00 1.00 C ATOM 828 C PRO A 53 -4.879 -1.638 -2.149 1.00 1.09 C ATOM 829 O PRO A 53 -4.603 -0.817 -1.274 1.00 1.21 O ATOM 830 CB PRO A 53 -6.178 -0.196 -3.753 1.00 1.10 C ATOM 831 CG PRO A 53 -7.405 -0.970 -4.220 1.00 1.13 C ATOM 832 CD PRO A 53 -6.912 -2.285 -4.832 1.00 1.07 C ATOM 0 HA PRO A 53 -4.057 -0.813 -3.867 1.00 1.00 H new ATOM 0 HB2 PRO A 53 -6.376 0.302 -2.804 1.00 1.10 H new ATOM 0 HB3 PRO A 53 -5.916 0.580 -4.472 1.00 1.10 H new ATOM 0 HG2 PRO A 53 -8.077 -1.164 -3.384 1.00 1.13 H new ATOM 0 HG3 PRO A 53 -7.967 -0.392 -4.954 1.00 1.13 H new ATOM 0 HD2 PRO A 53 -7.422 -3.146 -4.400 1.00 1.07 H new ATOM 0 HD3 PRO A 53 -7.085 -2.318 -5.908 1.00 1.07 H new ATOM 840 N LYS A 54 -5.040 -2.937 -1.890 1.00 1.09 N ATOM 841 CA LYS A 54 -4.893 -3.450 -0.531 1.00 1.23 C ATOM 842 C LYS A 54 -3.628 -4.304 -0.403 1.00 1.25 C ATOM 843 O LYS A 54 -3.516 -5.130 0.502 1.00 1.42 O ATOM 844 CB LYS A 54 -6.107 -4.298 -0.146 1.00 1.34 C ATOM 845 CG LYS A 54 -7.379 -3.460 -0.284 1.00 1.87 C ATOM 846 CD LYS A 54 -8.605 -4.352 -0.077 1.00 2.30 C ATOM 847 CE LYS A 54 -9.874 -3.560 -0.394 1.00 2.83 C ATOM 848 NZ LYS A 54 -10.969 -4.500 -0.761 1.00 3.39 N ATOM 0 H LYS A 54 -5.268 -3.641 -2.592 1.00 1.09 H new ATOM 0 HA LYS A 54 -4.816 -2.594 0.139 1.00 1.23 H new ATOM 0 HB2 LYS A 54 -6.167 -5.178 -0.787 1.00 1.34 H new ATOM 0 HB3 LYS A 54 -6.004 -4.656 0.878 1.00 1.34 H new ATOM 0 HG2 LYS A 54 -7.376 -2.653 0.448 1.00 1.87 H new ATOM 0 HG3 LYS A 54 -7.416 -2.996 -1.270 1.00 1.87 H new ATOM 0 HD2 LYS A 54 -8.542 -5.230 -0.720 1.00 2.30 H new ATOM 0 HD3 LYS A 54 -8.636 -4.712 0.951 1.00 2.30 H new ATOM 0 HE2 LYS A 54 -10.167 -2.963 0.469 1.00 2.83 H new ATOM 0 HE3 LYS A 54 -9.687 -2.866 -1.213 1.00 2.83 H new ATOM 0 HZ1 LYS A 54 -11.832 -3.961 -0.976 1.00 3.39 H new ATOM 0 HZ2 LYS A 54 -10.688 -5.051 -1.597 1.00 3.39 H new ATOM 0 HZ3 LYS A 54 -11.153 -5.145 0.033 1.00 3.39 H new ATOM 862 N LYS A 55 -2.676 -4.099 -1.316 1.00 1.14 N ATOM 863 CA LYS A 55 -1.430 -4.861 -1.281 1.00 1.19 C ATOM 864 C LYS A 55 -0.315 -4.027 -0.654 1.00 1.18 C ATOM 865 O LYS A 55 -0.436 -2.810 -0.511 1.00 1.12 O ATOM 866 CB LYS A 55 -1.014 -5.277 -2.698 1.00 1.15 C ATOM 867 CG LYS A 55 -1.430 -6.729 -2.953 1.00 1.31 C ATOM 868 CD LYS A 55 -2.930 -6.787 -3.245 1.00 1.80 C ATOM 869 CE LYS A 55 -3.469 -8.171 -2.876 1.00 2.02 C ATOM 870 NZ LYS A 55 -4.615 -8.512 -3.767 1.00 2.31 N ATOM 0 H LYS A 55 -2.743 -3.423 -2.076 1.00 1.14 H new ATOM 0 HA LYS A 55 -1.596 -5.754 -0.679 1.00 1.19 H new ATOM 0 HB2 LYS A 55 -1.481 -4.620 -3.432 1.00 1.15 H new ATOM 0 HB3 LYS A 55 0.064 -5.171 -2.817 1.00 1.15 H new ATOM 0 HG2 LYS A 55 -0.869 -7.137 -3.794 1.00 1.31 H new ATOM 0 HG3 LYS A 55 -1.194 -7.344 -2.084 1.00 1.31 H new ATOM 0 HD2 LYS A 55 -3.452 -6.018 -2.676 1.00 1.80 H new ATOM 0 HD3 LYS A 55 -3.114 -6.583 -4.300 1.00 1.80 H new ATOM 0 HE2 LYS A 55 -2.682 -8.918 -2.976 1.00 2.02 H new ATOM 0 HE3 LYS A 55 -3.789 -8.183 -1.834 1.00 2.02 H new ATOM 0 HZ1 LYS A 55 -4.982 -9.452 -3.517 1.00 2.31 H new ATOM 0 HZ2 LYS A 55 -5.368 -7.804 -3.650 1.00 2.31 H new ATOM 0 HZ3 LYS A 55 -4.296 -8.517 -4.757 1.00 2.31 H new ATOM 884 N LYS A 56 0.772 -4.697 -0.284 1.00 1.29 N ATOM 885 CA LYS A 56 1.906 -4.015 0.326 1.00 1.34 C ATOM 886 C LYS A 56 2.769 -3.354 -0.740 1.00 1.24 C ATOM 887 O LYS A 56 3.187 -2.205 -0.596 1.00 1.23 O ATOM 888 CB LYS A 56 2.761 -5.001 1.124 1.00 1.51 C ATOM 889 CG LYS A 56 3.658 -4.231 2.095 1.00 2.15 C ATOM 890 CD LYS A 56 4.572 -5.212 2.833 1.00 2.42 C ATOM 891 CE LYS A 56 4.832 -4.700 4.251 1.00 3.16 C ATOM 892 NZ LYS A 56 3.727 -5.140 5.149 1.00 3.69 N ATOM 0 H LYS A 56 0.891 -5.704 -0.395 1.00 1.29 H new ATOM 0 HA LYS A 56 1.515 -3.251 0.998 1.00 1.34 H new ATOM 0 HB2 LYS A 56 2.121 -5.691 1.673 1.00 1.51 H new ATOM 0 HB3 LYS A 56 3.370 -5.601 0.448 1.00 1.51 H new ATOM 0 HG2 LYS A 56 4.256 -3.499 1.552 1.00 2.15 H new ATOM 0 HG3 LYS A 56 3.048 -3.678 2.809 1.00 2.15 H new ATOM 0 HD2 LYS A 56 4.110 -6.198 2.870 1.00 2.42 H new ATOM 0 HD3 LYS A 56 5.514 -5.322 2.296 1.00 2.42 H new ATOM 0 HE2 LYS A 56 5.786 -5.080 4.617 1.00 3.16 H new ATOM 0 HE3 LYS A 56 4.902 -3.612 4.249 1.00 3.16 H new ATOM 0 HZ1 LYS A 56 3.904 -4.792 6.113 1.00 3.69 H new ATOM 0 HZ2 LYS A 56 2.824 -4.757 4.802 1.00 3.69 H new ATOM 0 HZ3 LYS A 56 3.681 -6.179 5.159 1.00 3.69 H new ATOM 906 N TRP A 57 3.030 -4.090 -1.814 1.00 1.22 N ATOM 907 CA TRP A 57 3.845 -3.559 -2.900 1.00 1.16 C ATOM 908 C TRP A 57 3.034 -2.570 -3.735 1.00 1.02 C ATOM 909 O TRP A 57 3.581 -1.624 -4.300 1.00 0.98 O ATOM 910 CB TRP A 57 4.388 -4.684 -3.795 1.00 1.22 C ATOM 911 CG TRP A 57 3.266 -5.453 -4.422 1.00 1.22 C ATOM 912 CD1 TRP A 57 2.627 -6.500 -3.853 1.00 1.32 C ATOM 913 CD2 TRP A 57 2.656 -5.263 -5.731 1.00 1.16 C ATOM 914 NE1 TRP A 57 1.656 -6.959 -4.725 1.00 1.33 N ATOM 915 CE2 TRP A 57 1.636 -6.229 -5.897 1.00 1.24 C ATOM 916 CE3 TRP A 57 2.885 -4.352 -6.778 1.00 1.09 C ATOM 917 CZ2 TRP A 57 0.870 -6.290 -7.061 1.00 1.26 C ATOM 918 CZ3 TRP A 57 2.116 -4.411 -7.951 1.00 1.11 C ATOM 919 CH2 TRP A 57 1.111 -5.378 -8.093 1.00 1.20 C ATOM 0 H TRP A 57 2.695 -5.043 -1.956 1.00 1.22 H new ATOM 0 HA TRP A 57 4.695 -3.041 -2.457 1.00 1.16 H new ATOM 0 HB2 TRP A 57 5.024 -4.261 -4.573 1.00 1.22 H new ATOM 0 HB3 TRP A 57 5.010 -5.356 -3.204 1.00 1.22 H new ATOM 0 HD1 TRP A 57 2.840 -6.911 -2.877 1.00 1.32 H new ATOM 0 HE1 TRP A 57 1.032 -7.741 -4.527 1.00 1.33 H new ATOM 0 HE3 TRP A 57 3.657 -3.603 -6.679 1.00 1.09 H new ATOM 0 HZ2 TRP A 57 0.096 -7.036 -7.164 1.00 1.26 H new ATOM 0 HZ3 TRP A 57 2.300 -3.707 -8.749 1.00 1.11 H new ATOM 0 HH2 TRP A 57 0.524 -5.418 -8.998 1.00 1.20 H new ATOM 930 N VAL A 58 1.720 -2.788 -3.794 1.00 0.97 N ATOM 931 CA VAL A 58 0.848 -1.894 -4.551 1.00 0.87 C ATOM 932 C VAL A 58 0.659 -0.589 -3.785 1.00 0.89 C ATOM 933 O VAL A 58 0.651 0.493 -4.368 1.00 0.88 O ATOM 934 CB VAL A 58 -0.523 -2.535 -4.796 1.00 0.86 C ATOM 935 CG1 VAL A 58 -1.385 -1.604 -5.662 1.00 0.81 C ATOM 936 CG2 VAL A 58 -0.342 -3.875 -5.514 1.00 0.93 C ATOM 0 H VAL A 58 1.243 -3.564 -3.334 1.00 0.97 H new ATOM 0 HA VAL A 58 1.319 -1.699 -5.514 1.00 0.87 H new ATOM 0 HB VAL A 58 -1.018 -2.698 -3.839 1.00 0.86 H new ATOM 0 HG11 VAL A 58 -2.358 -2.064 -5.833 1.00 0.81 H new ATOM 0 HG12 VAL A 58 -1.519 -0.651 -5.150 1.00 0.81 H new ATOM 0 HG13 VAL A 58 -0.890 -1.435 -6.618 1.00 0.81 H new ATOM 0 HG21 VAL A 58 -1.317 -4.330 -5.687 1.00 0.93 H new ATOM 0 HG22 VAL A 58 0.157 -3.712 -6.469 1.00 0.93 H new ATOM 0 HG23 VAL A 58 0.263 -4.539 -4.897 1.00 0.93 H new ATOM 946 N GLN A 59 0.504 -0.706 -2.470 1.00 0.99 N ATOM 947 CA GLN A 59 0.316 0.475 -1.635 1.00 1.08 C ATOM 948 C GLN A 59 1.578 1.323 -1.654 1.00 1.13 C ATOM 949 O GLN A 59 1.524 2.549 -1.742 1.00 1.21 O ATOM 950 CB GLN A 59 -0.009 0.079 -0.193 1.00 1.22 C ATOM 951 CG GLN A 59 -0.397 1.326 0.604 1.00 1.67 C ATOM 952 CD GLN A 59 -1.836 1.710 0.279 1.00 2.01 C ATOM 953 OE1 GLN A 59 -2.703 0.846 0.150 1.00 2.67 O ATOM 954 NE2 GLN A 59 -2.146 2.971 0.138 1.00 2.31 N ATOM 0 H GLN A 59 0.505 -1.592 -1.966 1.00 0.99 H new ATOM 0 HA GLN A 59 -0.521 1.047 -2.035 1.00 1.08 H new ATOM 0 HB2 GLN A 59 -0.825 -0.643 -0.178 1.00 1.22 H new ATOM 0 HB3 GLN A 59 0.853 -0.405 0.266 1.00 1.22 H new ATOM 0 HG2 GLN A 59 -0.293 1.135 1.672 1.00 1.67 H new ATOM 0 HG3 GLN A 59 0.274 2.150 0.361 1.00 1.67 H new ATOM 0 HE21 GLN A 59 -1.428 3.688 0.245 1.00 2.31 H new ATOM 0 HE22 GLN A 59 -3.106 3.239 -0.079 1.00 2.31 H new ATOM 963 N ASP A 60 2.718 0.652 -1.588 1.00 1.13 N ATOM 964 CA ASP A 60 3.992 1.350 -1.625 1.00 1.20 C ATOM 965 C ASP A 60 4.258 1.840 -3.045 1.00 1.12 C ATOM 966 O ASP A 60 4.859 2.894 -3.256 1.00 1.20 O ATOM 967 CB ASP A 60 5.130 0.421 -1.185 1.00 1.26 C ATOM 968 CG ASP A 60 6.121 1.195 -0.319 1.00 1.41 C ATOM 969 OD1 ASP A 60 6.357 2.354 -0.616 1.00 1.87 O ATOM 970 OD2 ASP A 60 6.627 0.615 0.627 1.00 1.75 O ATOM 0 H ASP A 60 2.787 -0.363 -1.509 1.00 1.13 H new ATOM 0 HA ASP A 60 3.948 2.197 -0.940 1.00 1.20 H new ATOM 0 HB2 ASP A 60 4.727 -0.424 -0.627 1.00 1.26 H new ATOM 0 HB3 ASP A 60 5.638 0.013 -2.059 1.00 1.26 H new ATOM 975 N SER A 61 3.791 1.058 -4.018 1.00 1.01 N ATOM 976 CA SER A 61 3.967 1.405 -5.421 1.00 0.96 C ATOM 977 C SER A 61 3.124 2.623 -5.783 1.00 0.98 C ATOM 978 O SER A 61 3.617 3.577 -6.386 1.00 1.05 O ATOM 979 CB SER A 61 3.561 0.235 -6.316 1.00 0.90 C ATOM 980 OG SER A 61 4.654 -0.667 -6.435 1.00 0.96 O ATOM 0 H SER A 61 3.290 0.184 -3.858 1.00 1.01 H new ATOM 0 HA SER A 61 5.021 1.635 -5.579 1.00 0.96 H new ATOM 0 HB2 SER A 61 2.696 -0.277 -5.894 1.00 0.90 H new ATOM 0 HB3 SER A 61 3.267 0.600 -7.300 1.00 0.90 H new ATOM 0 HG SER A 61 4.609 -1.332 -5.716 1.00 0.96 H new ATOM 986 N MET A 62 1.847 2.584 -5.412 1.00 0.97 N ATOM 987 CA MET A 62 0.953 3.699 -5.712 1.00 1.03 C ATOM 988 C MET A 62 1.355 4.925 -4.901 1.00 1.17 C ATOM 989 O MET A 62 1.281 6.056 -5.383 1.00 1.25 O ATOM 990 CB MET A 62 -0.507 3.336 -5.410 1.00 1.03 C ATOM 991 CG MET A 62 -0.658 2.941 -3.938 1.00 1.58 C ATOM 992 SD MET A 62 -1.134 4.390 -2.962 1.00 1.92 S ATOM 993 CE MET A 62 -2.921 4.252 -3.207 1.00 1.85 C ATOM 0 H MET A 62 1.414 1.808 -4.912 1.00 0.97 H new ATOM 0 HA MET A 62 1.039 3.922 -6.776 1.00 1.03 H new ATOM 0 HB2 MET A 62 -1.155 4.183 -5.635 1.00 1.03 H new ATOM 0 HB3 MET A 62 -0.825 2.513 -6.050 1.00 1.03 H new ATOM 0 HG2 MET A 62 -1.411 2.159 -3.837 1.00 1.58 H new ATOM 0 HG3 MET A 62 0.280 2.531 -3.564 1.00 1.58 H new ATOM 0 HE1 MET A 62 -3.424 5.063 -2.680 1.00 1.85 H new ATOM 0 HE2 MET A 62 -3.148 4.314 -4.271 1.00 1.85 H new ATOM 0 HE3 MET A 62 -3.269 3.295 -2.817 1.00 1.85 H new ATOM 1003 N LYS A 63 1.796 4.690 -3.667 1.00 1.24 N ATOM 1004 CA LYS A 63 2.223 5.785 -2.806 1.00 1.40 C ATOM 1005 C LYS A 63 3.541 6.354 -3.318 1.00 1.44 C ATOM 1006 O LYS A 63 3.783 7.560 -3.263 1.00 1.58 O ATOM 1007 CB LYS A 63 2.414 5.298 -1.368 1.00 1.47 C ATOM 1008 CG LYS A 63 2.600 6.500 -0.440 1.00 1.72 C ATOM 1009 CD LYS A 63 3.327 6.057 0.830 1.00 1.92 C ATOM 1010 CE LYS A 63 2.392 5.197 1.682 1.00 2.24 C ATOM 1011 NZ LYS A 63 2.773 5.318 3.117 1.00 2.73 N ATOM 0 H LYS A 63 1.866 3.763 -3.247 1.00 1.24 H new ATOM 0 HA LYS A 63 1.452 6.556 -2.820 1.00 1.40 H new ATOM 0 HB2 LYS A 63 1.550 4.713 -1.053 1.00 1.47 H new ATOM 0 HB3 LYS A 63 3.282 4.641 -1.308 1.00 1.47 H new ATOM 0 HG2 LYS A 63 3.171 7.278 -0.946 1.00 1.72 H new ATOM 0 HG3 LYS A 63 1.631 6.930 -0.186 1.00 1.72 H new ATOM 0 HD2 LYS A 63 4.222 5.492 0.571 1.00 1.92 H new ATOM 0 HD3 LYS A 63 3.654 6.929 1.397 1.00 1.92 H new ATOM 0 HE2 LYS A 63 1.359 5.515 1.541 1.00 2.24 H new ATOM 0 HE3 LYS A 63 2.450 4.155 1.366 1.00 2.24 H new ATOM 0 HZ1 LYS A 63 2.137 4.733 3.696 1.00 2.73 H new ATOM 0 HZ2 LYS A 63 3.753 4.994 3.245 1.00 2.73 H new ATOM 0 HZ3 LYS A 63 2.696 6.312 3.414 1.00 2.73 H new ATOM 1025 N TYR A 64 4.382 5.461 -3.827 1.00 1.34 N ATOM 1026 CA TYR A 64 5.678 5.854 -4.366 1.00 1.39 C ATOM 1027 C TYR A 64 5.480 6.765 -5.577 1.00 1.43 C ATOM 1028 O TYR A 64 6.056 7.850 -5.658 1.00 1.56 O ATOM 1029 CB TYR A 64 6.471 4.597 -4.766 1.00 1.30 C ATOM 1030 CG TYR A 64 7.769 4.964 -5.456 1.00 1.35 C ATOM 1031 CD1 TYR A 64 8.687 5.814 -4.829 1.00 1.43 C ATOM 1032 CD2 TYR A 64 8.046 4.446 -6.726 1.00 1.54 C ATOM 1033 CE1 TYR A 64 9.886 6.145 -5.476 1.00 1.50 C ATOM 1034 CE2 TYR A 64 9.241 4.775 -7.371 1.00 1.59 C ATOM 1035 CZ TYR A 64 10.162 5.625 -6.747 1.00 1.48 C ATOM 1036 OH TYR A 64 11.342 5.951 -7.385 1.00 1.57 O ATOM 0 H TYR A 64 4.190 4.461 -3.878 1.00 1.34 H new ATOM 0 HA TYR A 64 6.238 6.399 -3.607 1.00 1.39 H new ATOM 0 HB2 TYR A 64 6.684 4.001 -3.879 1.00 1.30 H new ATOM 0 HB3 TYR A 64 5.866 3.978 -5.429 1.00 1.30 H new ATOM 0 HD1 TYR A 64 8.472 6.214 -3.849 1.00 1.43 H new ATOM 0 HD2 TYR A 64 7.335 3.791 -7.208 1.00 1.54 H new ATOM 0 HE1 TYR A 64 10.596 6.801 -4.995 1.00 1.50 H new ATOM 0 HE2 TYR A 64 9.454 4.374 -8.351 1.00 1.59 H new ATOM 0 HH TYR A 64 11.376 5.505 -8.257 1.00 1.57 H new ATOM 1046 N LEU A 65 4.658 6.310 -6.513 1.00 1.34 N ATOM 1047 CA LEU A 65 4.389 7.090 -7.712 1.00 1.41 C ATOM 1048 C LEU A 65 3.636 8.360 -7.351 1.00 1.53 C ATOM 1049 O LEU A 65 3.923 9.443 -7.861 1.00 1.67 O ATOM 1050 CB LEU A 65 3.563 6.275 -8.706 1.00 1.32 C ATOM 1051 CG LEU A 65 4.463 5.235 -9.372 1.00 1.27 C ATOM 1052 CD1 LEU A 65 3.617 4.306 -10.241 1.00 1.21 C ATOM 1053 CD2 LEU A 65 5.495 5.949 -10.244 1.00 1.41 C ATOM 0 H LEU A 65 4.171 5.415 -6.466 1.00 1.34 H new ATOM 0 HA LEU A 65 5.342 7.352 -8.172 1.00 1.41 H new ATOM 0 HB2 LEU A 65 2.736 5.783 -8.193 1.00 1.32 H new ATOM 0 HB3 LEU A 65 3.126 6.931 -9.459 1.00 1.32 H new ATOM 0 HG LEU A 65 4.971 4.648 -8.607 1.00 1.27 H new ATOM 0 HD11 LEU A 65 4.261 3.565 -10.715 1.00 1.21 H new ATOM 0 HD12 LEU A 65 2.878 3.800 -9.620 1.00 1.21 H new ATOM 0 HD13 LEU A 65 3.108 4.889 -11.009 1.00 1.21 H new ATOM 0 HD21 LEU A 65 6.140 5.212 -10.722 1.00 1.41 H new ATOM 0 HD22 LEU A 65 4.983 6.533 -11.009 1.00 1.41 H new ATOM 0 HD23 LEU A 65 6.099 6.612 -9.624 1.00 1.41 H new ATOM 1065 N ASP A 66 2.670 8.212 -6.454 1.00 1.50 N ATOM 1066 CA ASP A 66 1.874 9.351 -6.010 1.00 1.63 C ATOM 1067 C ASP A 66 2.764 10.382 -5.325 1.00 1.79 C ATOM 1068 O ASP A 66 2.509 11.585 -5.390 1.00 1.95 O ATOM 1069 CB ASP A 66 0.788 8.901 -5.028 1.00 1.59 C ATOM 1070 CG ASP A 66 -0.448 8.458 -5.802 1.00 1.51 C ATOM 1071 OD1 ASP A 66 -0.976 9.267 -6.548 1.00 1.79 O ATOM 1072 OD2 ASP A 66 -0.849 7.318 -5.638 1.00 1.88 O ATOM 0 H ASP A 66 2.419 7.323 -6.022 1.00 1.50 H new ATOM 0 HA ASP A 66 1.405 9.796 -6.888 1.00 1.63 H new ATOM 0 HB2 ASP A 66 1.157 8.081 -4.412 1.00 1.59 H new ATOM 0 HB3 ASP A 66 0.533 9.717 -4.352 1.00 1.59 H new ATOM 1077 N GLN A 67 3.816 9.897 -4.666 1.00 1.77 N ATOM 1078 CA GLN A 67 4.742 10.786 -3.973 1.00 1.93 C ATOM 1079 C GLN A 67 5.422 11.722 -4.965 1.00 1.94 C ATOM 1080 O GLN A 67 5.481 12.934 -4.761 1.00 1.94 O ATOM 1081 CB GLN A 67 5.811 9.978 -3.236 1.00 1.99 C ATOM 1082 CG GLN A 67 6.566 10.890 -2.267 1.00 2.39 C ATOM 1083 CD GLN A 67 8.001 10.396 -2.114 1.00 2.65 C ATOM 1084 OE1 GLN A 67 8.259 9.194 -2.168 1.00 3.11 O ATOM 1085 NE2 GLN A 67 8.959 11.261 -1.926 1.00 3.00 N ATOM 0 H GLN A 67 4.045 8.905 -4.599 1.00 1.77 H new ATOM 0 HA GLN A 67 4.171 11.372 -3.253 1.00 1.93 H new ATOM 0 HB2 GLN A 67 5.348 9.155 -2.691 1.00 1.99 H new ATOM 0 HB3 GLN A 67 6.505 9.536 -3.951 1.00 1.99 H new ATOM 0 HG2 GLN A 67 6.561 11.915 -2.637 1.00 2.39 H new ATOM 0 HG3 GLN A 67 6.068 10.899 -1.297 1.00 2.39 H new ATOM 0 HE21 GLN A 67 8.745 12.257 -1.881 1.00 3.00 H new ATOM 0 HE22 GLN A 67 9.922 10.941 -1.824 1.00 3.00 H new