USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 316 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 GLN : amide:sc= 0 K(o=0,f=-0.93) USER MOD Single : A 15 MET CE :methyl -165:sc= -7.37! (180deg=-8.83!) USER MOD Single : A 16 LYS NZ :NH3+ -156:sc= -0.0218 (180deg=-0.928) USER MOD Single : A 17 ASN : amide:sc= -1.29 X(o=-1.3,f=-0.89!) USER MOD Single : A 19 LYS NZ :NH3+ -115:sc= -0.0131 (180deg=-0.124) USER MOD Single : A 24 GLN : amide:sc= 0.0278 X(o=0.028,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -159:sc= -0.169 (180deg=-1.61!) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 31 SER OG : rot 180:sc= -0.028 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 ASN :FLIP amide:sc= -1.26 F(o=-3.5!,f=-1.3) USER MOD Single : A 40 LYS NZ :NH3+ 144:sc= -0.109 (180deg=-1.38) USER MOD Single : A 43 THR OG1 : rot 115:sc= 0.59 USER MOD Single : A 44 CYS SG : rot 128:sc= -2.1! USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 MET CE :methyl 146:sc= -0.0498 (180deg=-0.482) USER MOD ----------------------------------------------------------------- ATOM 157 N PHE A 11 -11.119 20.612 22.410 1.00 0.00 N ATOM 158 CA PHE A 11 -10.143 21.563 21.803 1.00 0.00 C ATOM 159 C PHE A 11 -10.738 22.969 21.738 1.00 0.00 C ATOM 160 O PHE A 11 -10.042 23.935 21.503 1.00 0.00 O ATOM 161 CB PHE A 11 -9.894 21.033 20.394 1.00 0.00 C ATOM 162 CG PHE A 11 -8.940 19.866 20.449 1.00 0.00 C ATOM 163 CD1 PHE A 11 -9.387 18.613 20.884 1.00 0.00 C ATOM 164 CD2 PHE A 11 -7.606 20.038 20.063 1.00 0.00 C ATOM 165 CE1 PHE A 11 -8.499 17.533 20.932 1.00 0.00 C ATOM 166 CE2 PHE A 11 -6.719 18.958 20.112 1.00 0.00 C ATOM 167 CZ PHE A 11 -7.166 17.706 20.546 1.00 0.00 C ATOM 0 HA PHE A 11 -9.225 21.631 22.386 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -10.836 20.724 19.940 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -9.481 21.823 19.766 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -10.416 18.480 21.182 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -7.261 21.005 19.727 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -8.843 16.566 21.267 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.689 19.091 19.815 1.00 0.00 H new ATOM 0 HZ PHE A 11 -6.481 16.872 20.583 1.00 0.00 H new ATOM 177 N GLN A 12 -12.021 23.095 21.936 1.00 0.00 N ATOM 178 CA GLN A 12 -12.645 24.447 21.878 1.00 0.00 C ATOM 179 C GLN A 12 -11.791 25.446 22.659 1.00 0.00 C ATOM 180 O GLN A 12 -11.547 26.550 22.216 1.00 0.00 O ATOM 181 CB GLN A 12 -14.016 24.287 22.531 1.00 0.00 C ATOM 182 CG GLN A 12 -14.853 25.539 22.259 1.00 0.00 C ATOM 183 CD GLN A 12 -16.318 25.258 22.596 1.00 0.00 C ATOM 184 OE1 GLN A 12 -16.618 24.349 23.345 1.00 0.00 O ATOM 185 NE2 GLN A 12 -17.251 26.005 22.072 1.00 0.00 N ATOM 0 H GLN A 12 -12.661 22.326 22.134 1.00 0.00 H new ATOM 0 HA GLN A 12 -12.728 24.821 20.858 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -14.520 23.405 22.135 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -13.905 24.135 23.605 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -14.485 26.372 22.857 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -14.759 25.832 21.213 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -17.000 26.768 21.443 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -18.231 25.826 22.291 1.00 0.00 H new ATOM 194 N ALA A 13 -11.332 25.063 23.818 1.00 0.00 N ATOM 195 CA ALA A 13 -10.489 25.989 24.625 1.00 0.00 C ATOM 196 C ALA A 13 -9.236 26.374 23.836 1.00 0.00 C ATOM 197 O ALA A 13 -8.590 27.363 24.123 1.00 0.00 O ATOM 198 CB ALA A 13 -10.112 25.194 25.876 1.00 0.00 C ATOM 0 H ALA A 13 -11.504 24.151 24.241 1.00 0.00 H new ATOM 0 HA ALA A 13 -11.009 26.914 24.874 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -9.488 25.810 26.524 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -11.017 24.906 26.411 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -9.561 24.299 25.586 1.00 0.00 H new ATOM 204 N PHE A 14 -8.887 25.602 22.843 1.00 0.00 N ATOM 205 CA PHE A 14 -7.677 25.926 22.040 1.00 0.00 C ATOM 206 C PHE A 14 -8.037 26.875 20.893 1.00 0.00 C ATOM 207 O PHE A 14 -7.278 27.053 19.961 1.00 0.00 O ATOM 208 CB PHE A 14 -7.198 24.583 21.497 1.00 0.00 C ATOM 209 CG PHE A 14 -6.948 23.630 22.642 1.00 0.00 C ATOM 210 CD1 PHE A 14 -6.680 24.122 23.927 1.00 0.00 C ATOM 211 CD2 PHE A 14 -6.985 22.250 22.418 1.00 0.00 C ATOM 212 CE1 PHE A 14 -6.449 23.233 24.983 1.00 0.00 C ATOM 213 CE2 PHE A 14 -6.754 21.361 23.474 1.00 0.00 C ATOM 214 CZ PHE A 14 -6.487 21.852 24.757 1.00 0.00 C ATOM 0 H PHE A 14 -9.388 24.762 22.554 1.00 0.00 H new ATOM 0 HA PHE A 14 -6.909 26.426 22.631 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -7.944 24.166 20.821 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -6.284 24.719 20.918 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -6.652 25.187 24.102 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -7.192 21.870 21.429 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -6.241 23.613 25.973 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -6.782 20.296 23.299 1.00 0.00 H new ATOM 0 HZ PHE A 14 -6.310 21.166 25.572 1.00 0.00 H new ATOM 224 N MET A 15 -9.191 27.483 20.950 1.00 0.00 N ATOM 225 CA MET A 15 -9.597 28.415 19.864 1.00 0.00 C ATOM 226 C MET A 15 -9.158 29.841 20.195 1.00 0.00 C ATOM 227 O MET A 15 -9.716 30.494 21.053 1.00 0.00 O ATOM 228 CB MET A 15 -11.117 28.324 19.815 1.00 0.00 C ATOM 229 CG MET A 15 -11.512 26.912 19.398 1.00 0.00 C ATOM 230 SD MET A 15 -13.312 26.804 19.219 1.00 0.00 S ATOM 231 CE MET A 15 -13.753 27.838 20.638 1.00 0.00 C ATOM 0 H MET A 15 -9.870 27.373 21.703 1.00 0.00 H new ATOM 0 HA MET A 15 -9.140 28.157 18.909 1.00 0.00 H new ATOM 0 HB2 MET A 15 -11.541 28.562 20.791 1.00 0.00 H new ATOM 0 HB3 MET A 15 -11.516 29.052 19.108 1.00 0.00 H new ATOM 0 HG2 MET A 15 -11.028 26.652 18.457 1.00 0.00 H new ATOM 0 HG3 MET A 15 -11.168 26.194 20.142 1.00 0.00 H new ATOM 0 HE1 MET A 15 -14.807 27.696 20.878 1.00 0.00 H new ATOM 0 HE2 MET A 15 -13.144 27.556 21.497 1.00 0.00 H new ATOM 0 HE3 MET A 15 -13.574 28.885 20.395 1.00 0.00 H new ATOM 241 N LYS A 16 -8.163 30.326 19.512 1.00 0.00 N ATOM 242 CA LYS A 16 -7.683 31.713 19.773 1.00 0.00 C ATOM 243 C LYS A 16 -8.402 32.698 18.848 1.00 0.00 C ATOM 244 O LYS A 16 -8.095 32.800 17.678 1.00 0.00 O ATOM 245 CB LYS A 16 -6.186 31.685 19.466 1.00 0.00 C ATOM 246 CG LYS A 16 -5.616 33.101 19.571 1.00 0.00 C ATOM 247 CD LYS A 16 -4.102 33.059 19.362 1.00 0.00 C ATOM 248 CE LYS A 16 -3.484 34.373 19.845 1.00 0.00 C ATOM 249 NZ LYS A 16 -4.212 35.434 19.094 1.00 0.00 N ATOM 0 H LYS A 16 -7.659 29.823 18.782 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.879 32.032 20.797 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.673 31.023 20.164 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.017 31.287 18.466 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.079 33.747 18.825 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.847 33.526 20.548 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.672 32.220 19.909 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.874 32.903 18.308 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.606 34.496 20.921 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.414 34.406 19.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.621 36.288 19.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.423 35.096 18.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.101 35.659 19.585 1.00 0.00 H new ATOM 263 N ASN A 17 -9.359 33.421 19.361 1.00 0.00 N ATOM 264 CA ASN A 17 -10.096 34.392 18.504 1.00 0.00 C ATOM 265 C ASN A 17 -10.626 33.687 17.253 1.00 0.00 C ATOM 266 O ASN A 17 -10.350 34.086 16.140 1.00 0.00 O ATOM 267 CB ASN A 17 -9.063 35.452 18.124 1.00 0.00 C ATOM 268 CG ASN A 17 -9.771 36.651 17.492 1.00 0.00 C ATOM 269 OD1 ASN A 17 -10.578 36.493 16.597 1.00 0.00 O ATOM 270 ND2 ASN A 17 -9.502 37.853 17.922 1.00 0.00 N ATOM 0 H ASN A 17 -9.662 33.382 20.334 1.00 0.00 H new ATOM 0 HA ASN A 17 -10.954 34.828 19.015 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -8.509 35.768 19.008 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -8.338 35.035 17.425 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -9.969 38.659 17.507 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -8.825 37.986 18.673 1.00 0.00 H new ATOM 277 N GLY A 18 -11.380 32.636 17.430 1.00 0.00 N ATOM 278 CA GLY A 18 -11.923 31.903 16.252 1.00 0.00 C ATOM 279 C GLY A 18 -10.774 31.220 15.506 1.00 0.00 C ATOM 280 O GLY A 18 -10.885 30.892 14.342 1.00 0.00 O ATOM 0 H GLY A 18 -11.643 32.254 18.339 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -12.653 31.161 16.576 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -12.443 32.593 15.588 1.00 0.00 H new ATOM 284 N LYS A 19 -9.669 31.006 16.167 1.00 0.00 N ATOM 285 CA LYS A 19 -8.513 30.348 15.496 1.00 0.00 C ATOM 286 C LYS A 19 -7.974 29.210 16.366 1.00 0.00 C ATOM 287 O LYS A 19 -7.230 29.430 17.302 1.00 0.00 O ATOM 288 CB LYS A 19 -7.465 31.450 15.351 1.00 0.00 C ATOM 289 CG LYS A 19 -6.397 31.011 14.348 1.00 0.00 C ATOM 290 CD LYS A 19 -5.451 30.008 15.012 1.00 0.00 C ATOM 291 CE LYS A 19 -4.237 29.780 14.109 1.00 0.00 C ATOM 292 NZ LYS A 19 -3.379 28.818 14.857 1.00 0.00 N ATOM 0 H LYS A 19 -9.517 31.259 17.143 1.00 0.00 H new ATOM 0 HA LYS A 19 -8.786 29.912 14.535 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.937 32.373 15.015 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.007 31.660 16.317 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.868 30.559 13.475 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -5.836 31.877 13.996 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.130 30.383 15.984 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -5.969 29.065 15.189 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.534 29.375 13.142 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.708 30.713 13.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.483 29.280 15.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -3.872 28.512 15.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.182 27.991 14.259 1.00 0.00 H new ATOM 306 N LEU A 20 -8.339 27.995 16.065 1.00 0.00 N ATOM 307 CA LEU A 20 -7.843 26.847 16.876 1.00 0.00 C ATOM 308 C LEU A 20 -6.346 26.642 16.640 1.00 0.00 C ATOM 309 O LEU A 20 -5.900 26.496 15.518 1.00 0.00 O ATOM 310 CB LEU A 20 -8.630 25.636 16.377 1.00 0.00 C ATOM 311 CG LEU A 20 -8.500 24.489 17.383 1.00 0.00 C ATOM 312 CD1 LEU A 20 -9.342 23.301 16.913 1.00 0.00 C ATOM 313 CD2 LEU A 20 -7.035 24.064 17.492 1.00 0.00 C ATOM 0 H LEU A 20 -8.959 27.747 15.294 1.00 0.00 H new ATOM 0 HA LEU A 20 -7.980 27.010 17.945 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -9.679 25.901 16.245 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -8.256 25.323 15.402 1.00 0.00 H new ATOM 0 HG LEU A 20 -8.853 24.823 18.359 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -9.250 22.484 17.629 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -10.387 23.602 16.839 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -8.990 22.969 15.936 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.945 23.248 18.209 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -6.679 23.732 16.517 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.435 24.910 17.828 1.00 0.00 H new ATOM 325 N PHE A 21 -5.565 26.621 17.685 1.00 0.00 N ATOM 326 CA PHE A 21 -4.100 26.413 17.503 1.00 0.00 C ATOM 327 C PHE A 21 -3.700 25.014 17.980 1.00 0.00 C ATOM 328 O PHE A 21 -3.212 24.833 19.077 1.00 0.00 O ATOM 329 CB PHE A 21 -3.408 27.496 18.343 1.00 0.00 C ATOM 330 CG PHE A 21 -4.126 27.692 19.658 1.00 0.00 C ATOM 331 CD1 PHE A 21 -3.787 26.909 20.768 1.00 0.00 C ATOM 332 CD2 PHE A 21 -5.125 28.668 19.770 1.00 0.00 C ATOM 333 CE1 PHE A 21 -4.446 27.101 21.988 1.00 0.00 C ATOM 334 CE2 PHE A 21 -5.785 28.858 20.991 1.00 0.00 C ATOM 335 CZ PHE A 21 -5.444 28.075 22.099 1.00 0.00 C ATOM 0 H PHE A 21 -5.874 26.738 18.650 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.811 26.486 16.455 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -2.372 27.213 18.527 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.389 28.435 17.790 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.017 26.157 20.683 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -5.386 29.274 18.915 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.184 26.497 22.844 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.557 29.609 21.077 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.952 28.223 23.041 1.00 0.00 H new ATOM 345 N CYS A 22 -3.902 24.022 17.153 1.00 0.00 N ATOM 346 CA CYS A 22 -3.533 22.631 17.550 1.00 0.00 C ATOM 347 C CYS A 22 -2.063 22.544 18.001 1.00 0.00 C ATOM 348 O CYS A 22 -1.777 21.897 18.989 1.00 0.00 O ATOM 349 CB CYS A 22 -3.772 21.766 16.306 1.00 0.00 C ATOM 350 SG CYS A 22 -3.879 20.029 16.799 1.00 0.00 S ATOM 0 H CYS A 22 -4.306 24.115 16.221 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.129 22.294 18.398 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.692 22.072 15.807 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.961 21.904 15.591 1.00 0.00 H new ATOM 355 N PRO A 23 -1.162 23.182 17.280 1.00 0.00 N ATOM 356 CA PRO A 23 0.270 23.128 17.661 1.00 0.00 C ATOM 357 C PRO A 23 0.485 23.771 19.035 1.00 0.00 C ATOM 358 O PRO A 23 0.987 24.872 19.144 1.00 0.00 O ATOM 359 CB PRO A 23 0.951 23.936 16.555 1.00 0.00 C ATOM 360 CG PRO A 23 -0.123 24.425 15.566 1.00 0.00 C ATOM 361 CD PRO A 23 -1.502 23.979 16.070 1.00 0.00 C ATOM 0 HA PRO A 23 0.662 22.114 17.747 1.00 0.00 H new ATOM 0 HB2 PRO A 23 1.486 24.785 16.982 1.00 0.00 H new ATOM 0 HB3 PRO A 23 1.689 23.322 16.038 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -0.087 25.511 15.477 1.00 0.00 H new ATOM 0 HG3 PRO A 23 0.065 24.017 14.573 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -2.140 24.829 16.311 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -2.032 23.383 15.327 1.00 0.00 H new ATOM 369 N GLN A 24 0.113 23.087 20.082 1.00 0.00 N ATOM 370 CA GLN A 24 0.297 23.652 21.451 1.00 0.00 C ATOM 371 C GLN A 24 1.199 22.734 22.280 1.00 0.00 C ATOM 372 O GLN A 24 2.397 22.926 22.353 1.00 0.00 O ATOM 373 CB GLN A 24 -1.110 23.704 22.049 1.00 0.00 C ATOM 374 CG GLN A 24 -1.019 24.037 23.541 1.00 0.00 C ATOM 375 CD GLN A 24 -2.409 23.928 24.172 1.00 0.00 C ATOM 376 OE1 GLN A 24 -3.028 24.927 24.484 1.00 0.00 O ATOM 377 NE2 GLN A 24 -2.929 22.749 24.376 1.00 0.00 N ATOM 0 H GLN A 24 -0.311 22.160 20.050 1.00 0.00 H new ATOM 0 HA GLN A 24 0.769 24.634 21.435 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.708 24.456 21.534 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.612 22.746 21.909 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -0.328 23.354 24.036 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -0.624 25.044 23.677 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -2.410 21.911 24.114 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -3.854 22.666 24.797 1.00 0.00 H new ATOM 386 N ASP A 25 0.634 21.738 22.903 1.00 0.00 N ATOM 387 CA ASP A 25 1.457 20.807 23.725 1.00 0.00 C ATOM 388 C ASP A 25 1.107 19.356 23.385 1.00 0.00 C ATOM 389 O ASP A 25 0.528 18.645 24.178 1.00 0.00 O ATOM 390 CB ASP A 25 1.083 21.126 25.173 1.00 0.00 C ATOM 391 CG ASP A 25 2.280 20.840 26.083 1.00 0.00 C ATOM 392 OD1 ASP A 25 3.223 20.227 25.612 1.00 0.00 O ATOM 393 OD2 ASP A 25 2.231 21.239 27.235 1.00 0.00 O ATOM 0 H ASP A 25 -0.364 21.528 22.879 1.00 0.00 H new ATOM 0 HA ASP A 25 2.525 20.926 23.545 1.00 0.00 H new ATOM 0 HB2 ASP A 25 0.787 22.171 25.262 1.00 0.00 H new ATOM 0 HB3 ASP A 25 0.227 20.525 25.480 1.00 0.00 H new ATOM 398 N LYS A 26 1.456 18.913 22.209 1.00 0.00 N ATOM 399 CA LYS A 26 1.141 17.509 21.815 1.00 0.00 C ATOM 400 C LYS A 26 1.928 16.514 22.677 1.00 0.00 C ATOM 401 O LYS A 26 1.743 15.317 22.576 1.00 0.00 O ATOM 402 CB LYS A 26 1.567 17.406 20.351 1.00 0.00 C ATOM 403 CG LYS A 26 0.426 17.892 19.453 1.00 0.00 C ATOM 404 CD LYS A 26 0.849 17.780 17.986 1.00 0.00 C ATOM 405 CE LYS A 26 -0.053 18.669 17.127 1.00 0.00 C ATOM 406 NZ LYS A 26 0.355 18.381 15.723 1.00 0.00 N ATOM 0 H LYS A 26 1.946 19.462 21.503 1.00 0.00 H new ATOM 0 HA LYS A 26 0.086 17.272 21.954 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.461 18.005 20.178 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.822 16.375 20.107 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.470 17.297 19.631 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.175 18.925 19.693 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.890 18.082 17.872 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.779 16.744 17.654 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.106 18.438 17.288 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.083 19.723 17.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.218 18.953 15.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 1.360 18.617 15.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.208 17.372 15.519 1.00 0.00 H new ATOM 420 N LYS A 27 2.800 16.996 23.524 1.00 0.00 N ATOM 421 CA LYS A 27 3.592 16.076 24.393 1.00 0.00 C ATOM 422 C LYS A 27 2.705 14.939 24.910 1.00 0.00 C ATOM 423 O LYS A 27 3.170 13.851 25.185 1.00 0.00 O ATOM 424 CB LYS A 27 4.075 16.949 25.550 1.00 0.00 C ATOM 425 CG LYS A 27 5.360 17.671 25.142 1.00 0.00 C ATOM 426 CD LYS A 27 5.791 18.618 26.264 1.00 0.00 C ATOM 427 CE LYS A 27 6.968 19.473 25.788 1.00 0.00 C ATOM 428 NZ LYS A 27 7.892 18.513 25.121 1.00 0.00 N ATOM 0 H LYS A 27 2.998 17.988 23.651 1.00 0.00 H new ATOM 0 HA LYS A 27 4.420 15.611 23.858 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.307 17.675 25.817 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.255 16.335 26.433 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.149 16.946 24.940 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.198 18.231 24.221 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.958 19.258 26.555 1.00 0.00 H new ATOM 0 HD3 LYS A 27 6.077 18.046 27.147 1.00 0.00 H new ATOM 0 HE2 LYS A 27 6.639 20.250 25.098 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.455 19.975 26.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.849 18.919 25.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.914 17.622 25.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.559 18.326 24.153 1.00 0.00 H new ATOM 442 N PHE A 28 1.428 15.183 25.038 1.00 0.00 N ATOM 443 CA PHE A 28 0.509 14.116 25.529 1.00 0.00 C ATOM 444 C PHE A 28 0.735 12.823 24.739 1.00 0.00 C ATOM 445 O PHE A 28 0.404 11.743 25.188 1.00 0.00 O ATOM 446 CB PHE A 28 -0.898 14.664 25.276 1.00 0.00 C ATOM 447 CG PHE A 28 -1.015 16.056 25.852 1.00 0.00 C ATOM 448 CD1 PHE A 28 -0.667 16.293 27.187 1.00 0.00 C ATOM 449 CD2 PHE A 28 -1.475 17.109 25.051 1.00 0.00 C ATOM 450 CE1 PHE A 28 -0.780 17.582 27.723 1.00 0.00 C ATOM 451 CE2 PHE A 28 -1.587 18.398 25.587 1.00 0.00 C ATOM 452 CZ PHE A 28 -1.240 18.635 26.921 1.00 0.00 C ATOM 0 H PHE A 28 0.982 16.075 24.824 1.00 0.00 H new ATOM 0 HA PHE A 28 0.671 13.877 26.580 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -1.103 14.685 24.206 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -1.641 14.009 25.730 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -0.311 15.481 27.804 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -1.743 16.927 24.021 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -0.513 17.764 28.753 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -1.942 19.210 24.970 1.00 0.00 H new ATOM 0 HZ PHE A 28 -1.327 19.630 27.333 1.00 0.00 H new ATOM 462 N PHE A 29 1.301 12.925 23.567 1.00 0.00 N ATOM 463 CA PHE A 29 1.554 11.707 22.742 1.00 0.00 C ATOM 464 C PHE A 29 2.289 10.641 23.564 1.00 0.00 C ATOM 465 O PHE A 29 2.300 9.476 23.218 1.00 0.00 O ATOM 466 CB PHE A 29 2.438 12.195 21.593 1.00 0.00 C ATOM 467 CG PHE A 29 2.781 11.036 20.687 1.00 0.00 C ATOM 468 CD1 PHE A 29 3.676 10.050 21.121 1.00 0.00 C ATOM 469 CD2 PHE A 29 2.208 10.951 19.412 1.00 0.00 C ATOM 470 CE1 PHE A 29 3.996 8.977 20.279 1.00 0.00 C ATOM 471 CE2 PHE A 29 2.529 9.879 18.572 1.00 0.00 C ATOM 472 CZ PHE A 29 3.423 8.891 19.005 1.00 0.00 C ATOM 0 H PHE A 29 1.601 13.803 23.143 1.00 0.00 H new ATOM 0 HA PHE A 29 0.630 11.249 22.391 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.921 12.970 21.028 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.350 12.643 21.988 1.00 0.00 H new ATOM 0 HD1 PHE A 29 4.119 10.117 22.104 1.00 0.00 H new ATOM 0 HD2 PHE A 29 1.519 11.712 19.077 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.685 8.216 20.613 1.00 0.00 H new ATOM 0 HE2 PHE A 29 2.087 9.813 17.589 1.00 0.00 H new ATOM 0 HZ PHE A 29 3.670 8.064 18.356 1.00 0.00 H new ATOM 482 N GLN A 30 2.909 11.031 24.644 1.00 0.00 N ATOM 483 CA GLN A 30 3.651 10.042 25.479 1.00 0.00 C ATOM 484 C GLN A 30 2.683 9.055 26.142 1.00 0.00 C ATOM 485 O GLN A 30 3.094 8.108 26.782 1.00 0.00 O ATOM 486 CB GLN A 30 4.366 10.881 26.539 1.00 0.00 C ATOM 487 CG GLN A 30 5.516 11.650 25.888 1.00 0.00 C ATOM 488 CD GLN A 30 6.564 11.992 26.949 1.00 0.00 C ATOM 489 OE1 GLN A 30 7.119 11.114 27.576 1.00 0.00 O ATOM 490 NE2 GLN A 30 6.860 13.243 27.175 1.00 0.00 N ATOM 0 H GLN A 30 2.934 11.992 24.985 1.00 0.00 H new ATOM 0 HA GLN A 30 4.345 9.446 24.885 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.665 11.576 27.002 1.00 0.00 H new ATOM 0 HB3 GLN A 30 4.747 10.237 27.332 1.00 0.00 H new ATOM 0 HG2 GLN A 30 5.966 11.051 25.096 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.141 12.562 25.424 1.00 0.00 H new ATOM 0 HE21 GLN A 30 6.393 13.981 26.648 1.00 0.00 H new ATOM 0 HE22 GLN A 30 7.558 13.483 27.879 1.00 0.00 H new ATOM 499 N SER A 31 1.402 9.264 25.997 1.00 0.00 N ATOM 500 CA SER A 31 0.424 8.329 26.628 1.00 0.00 C ATOM 501 C SER A 31 -0.808 8.155 25.736 1.00 0.00 C ATOM 502 O SER A 31 -1.072 8.958 24.864 1.00 0.00 O ATOM 503 CB SER A 31 0.038 8.994 27.950 1.00 0.00 C ATOM 504 OG SER A 31 1.181 9.082 28.787 1.00 0.00 O ATOM 0 H SER A 31 0.992 10.037 25.472 1.00 0.00 H new ATOM 0 HA SER A 31 0.846 7.335 26.776 1.00 0.00 H new ATOM 0 HB2 SER A 31 -0.367 9.989 27.764 1.00 0.00 H new ATOM 0 HB3 SER A 31 -0.744 8.418 28.444 1.00 0.00 H new ATOM 0 HG SER A 31 0.934 9.510 29.634 1.00 0.00 H new ATOM 510 N LEU A 32 -1.565 7.112 25.951 1.00 0.00 N ATOM 511 CA LEU A 32 -2.782 6.889 25.118 1.00 0.00 C ATOM 512 C LEU A 32 -3.752 8.055 25.286 1.00 0.00 C ATOM 513 O LEU A 32 -4.113 8.720 24.337 1.00 0.00 O ATOM 514 CB LEU A 32 -3.405 5.601 25.651 1.00 0.00 C ATOM 515 CG LEU A 32 -4.291 4.976 24.571 1.00 0.00 C ATOM 516 CD1 LEU A 32 -5.485 5.892 24.296 1.00 0.00 C ATOM 517 CD2 LEU A 32 -3.481 4.795 23.286 1.00 0.00 C ATOM 0 H LEU A 32 -1.393 6.406 26.667 1.00 0.00 H new ATOM 0 HA LEU A 32 -2.544 6.816 24.057 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.623 4.901 25.945 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -3.995 5.812 26.543 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.649 4.005 24.914 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.116 5.447 23.527 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.064 6.020 25.211 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.127 6.863 23.954 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -4.113 4.350 22.517 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -3.121 5.765 22.943 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -2.631 4.141 23.481 1.00 0.00 H new ATOM 529 N ASP A 33 -4.170 8.314 26.492 1.00 0.00 N ATOM 530 CA ASP A 33 -5.106 9.447 26.718 1.00 0.00 C ATOM 531 C ASP A 33 -4.554 10.676 26.013 1.00 0.00 C ATOM 532 O ASP A 33 -5.281 11.463 25.439 1.00 0.00 O ATOM 533 CB ASP A 33 -5.138 9.651 28.233 1.00 0.00 C ATOM 534 CG ASP A 33 -5.890 8.491 28.889 1.00 0.00 C ATOM 535 OD1 ASP A 33 -6.978 8.183 28.431 1.00 0.00 O ATOM 536 OD2 ASP A 33 -5.366 7.931 29.837 1.00 0.00 O ATOM 0 H ASP A 33 -3.905 7.792 27.328 1.00 0.00 H new ATOM 0 HA ASP A 33 -6.108 9.262 26.331 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -4.122 9.707 28.624 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.625 10.596 28.473 1.00 0.00 H new ATOM 541 N GLY A 34 -3.261 10.832 26.033 1.00 0.00 N ATOM 542 CA GLY A 34 -2.647 11.990 25.341 1.00 0.00 C ATOM 543 C GLY A 34 -2.729 11.742 23.839 1.00 0.00 C ATOM 544 O GLY A 34 -3.102 12.605 23.073 1.00 0.00 O ATOM 0 H GLY A 34 -2.605 10.206 26.500 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.168 12.911 25.604 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.609 12.112 25.651 1.00 0.00 H new ATOM 548 N ILE A 35 -2.402 10.555 23.415 1.00 0.00 N ATOM 549 CA ILE A 35 -2.480 10.238 21.964 1.00 0.00 C ATOM 550 C ILE A 35 -3.896 10.517 21.462 1.00 0.00 C ATOM 551 O ILE A 35 -4.102 10.897 20.326 1.00 0.00 O ATOM 552 CB ILE A 35 -2.143 8.748 21.862 1.00 0.00 C ATOM 553 CG1 ILE A 35 -0.625 8.571 21.901 1.00 0.00 C ATOM 554 CG2 ILE A 35 -2.683 8.182 20.546 1.00 0.00 C ATOM 555 CD1 ILE A 35 -0.016 9.147 20.623 1.00 0.00 C ATOM 0 H ILE A 35 -2.084 9.791 24.011 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.800 10.839 21.360 1.00 0.00 H new ATOM 0 HB ILE A 35 -2.600 8.217 22.697 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -0.211 9.075 22.774 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.373 7.515 21.994 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -2.440 7.122 20.479 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -3.765 8.309 20.512 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -2.229 8.712 19.709 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.067 9.022 20.648 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -0.422 8.623 19.758 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.258 10.207 20.551 1.00 0.00 H new ATOM 567 N MET A 36 -4.877 10.333 22.304 1.00 0.00 N ATOM 568 CA MET A 36 -6.280 10.594 21.874 1.00 0.00 C ATOM 569 C MET A 36 -6.428 12.040 21.392 1.00 0.00 C ATOM 570 O MET A 36 -6.769 12.293 20.255 1.00 0.00 O ATOM 571 CB MET A 36 -7.131 10.360 23.120 1.00 0.00 C ATOM 572 CG MET A 36 -7.639 8.917 23.131 1.00 0.00 C ATOM 573 SD MET A 36 -8.927 8.740 24.390 1.00 0.00 S ATOM 574 CE MET A 36 -10.005 7.628 23.455 1.00 0.00 C ATOM 0 H MET A 36 -4.768 10.015 23.267 1.00 0.00 H new ATOM 0 HA MET A 36 -6.581 9.950 21.048 1.00 0.00 H new ATOM 0 HB2 MET A 36 -6.543 10.556 24.016 1.00 0.00 H new ATOM 0 HB3 MET A 36 -7.973 11.053 23.133 1.00 0.00 H new ATOM 0 HG2 MET A 36 -8.035 8.652 22.151 1.00 0.00 H new ATOM 0 HG3 MET A 36 -6.817 8.232 23.338 1.00 0.00 H new ATOM 0 HE1 MET A 36 -10.882 7.382 24.054 1.00 0.00 H new ATOM 0 HE2 MET A 36 -10.321 8.117 22.533 1.00 0.00 H new ATOM 0 HE3 MET A 36 -9.463 6.714 23.213 1.00 0.00 H new ATOM 584 N PHE A 37 -6.177 12.993 22.251 1.00 0.00 N ATOM 585 CA PHE A 37 -6.309 14.419 21.834 1.00 0.00 C ATOM 586 C PHE A 37 -5.628 14.621 20.467 1.00 0.00 C ATOM 587 O PHE A 37 -6.226 15.128 19.539 1.00 0.00 O ATOM 588 CB PHE A 37 -5.651 15.230 22.977 1.00 0.00 C ATOM 589 CG PHE A 37 -4.544 16.128 22.467 1.00 0.00 C ATOM 590 CD1 PHE A 37 -3.259 15.614 22.270 1.00 0.00 C ATOM 591 CD2 PHE A 37 -4.809 17.472 22.185 1.00 0.00 C ATOM 592 CE1 PHE A 37 -2.242 16.437 21.785 1.00 0.00 C ATOM 593 CE2 PHE A 37 -3.789 18.298 21.703 1.00 0.00 C ATOM 594 CZ PHE A 37 -2.506 17.778 21.501 1.00 0.00 C ATOM 0 H PHE A 37 -5.888 12.846 23.218 1.00 0.00 H new ATOM 0 HA PHE A 37 -7.340 14.744 21.693 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -6.408 15.835 23.476 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -5.248 14.545 23.723 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -3.053 14.578 22.494 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -5.800 17.871 22.339 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -1.251 16.037 21.629 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -3.991 19.337 21.487 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.719 18.415 21.125 1.00 0.00 H new ATOM 604 N ILE A 38 -4.396 14.212 20.324 1.00 0.00 N ATOM 605 CA ILE A 38 -3.714 14.374 19.008 1.00 0.00 C ATOM 606 C ILE A 38 -4.594 13.802 17.897 1.00 0.00 C ATOM 607 O ILE A 38 -4.626 14.306 16.791 1.00 0.00 O ATOM 608 CB ILE A 38 -2.414 13.577 19.127 1.00 0.00 C ATOM 609 CG1 ILE A 38 -1.481 14.266 20.124 1.00 0.00 C ATOM 610 CG2 ILE A 38 -1.733 13.504 17.759 1.00 0.00 C ATOM 611 CD1 ILE A 38 -0.083 13.655 20.025 1.00 0.00 C ATOM 0 H ILE A 38 -3.836 13.776 21.056 1.00 0.00 H new ATOM 0 HA ILE A 38 -3.523 15.419 18.765 1.00 0.00 H new ATOM 0 HB ILE A 38 -2.638 12.569 19.476 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -1.437 15.335 19.917 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -1.867 14.153 21.137 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -0.807 12.936 17.844 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -2.397 13.012 17.048 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -1.510 14.512 17.409 1.00 0.00 H new ATOM 0 HD11 ILE A 38 0.580 14.147 20.736 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -0.134 12.590 20.253 1.00 0.00 H new ATOM 0 HD13 ILE A 38 0.303 13.791 19.015 1.00 0.00 H new ATOM 623 N ASN A 39 -5.312 12.752 18.187 1.00 0.00 N ATOM 624 CA ASN A 39 -6.196 12.145 17.152 1.00 0.00 C ATOM 625 C ASN A 39 -7.523 12.904 17.082 1.00 0.00 C ATOM 626 O ASN A 39 -8.245 12.826 16.108 1.00 0.00 O ATOM 627 CB ASN A 39 -6.427 10.707 17.621 1.00 0.00 C ATOM 628 CG ASN A 39 -5.118 9.921 17.523 1.00 0.00 C ATOM 629 OD1 ASN A 39 -4.727 9.201 18.539 1.00 0.00 O flip ATOM 630 ND2 ASN A 39 -4.447 9.961 16.511 1.00 0.00 N flip ATOM 0 H ASN A 39 -5.325 12.288 19.095 1.00 0.00 H new ATOM 0 HA ASN A 39 -5.753 12.183 16.157 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -6.790 10.702 18.649 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -7.195 10.233 17.010 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -4.754 10.524 15.718 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -3.577 9.432 16.455 1.00 0.00 H new ATOM 637 N LYS A 40 -7.852 13.635 18.112 1.00 0.00 N ATOM 638 CA LYS A 40 -9.136 14.394 18.107 1.00 0.00 C ATOM 639 C LYS A 40 -8.932 15.801 17.531 1.00 0.00 C ATOM 640 O LYS A 40 -9.837 16.384 16.968 1.00 0.00 O ATOM 641 CB LYS A 40 -9.550 14.475 19.575 1.00 0.00 C ATOM 642 CG LYS A 40 -10.947 15.088 19.680 1.00 0.00 C ATOM 643 CD LYS A 40 -11.483 14.898 21.100 1.00 0.00 C ATOM 644 CE LYS A 40 -12.812 15.640 21.246 1.00 0.00 C ATOM 645 NZ LYS A 40 -13.689 15.064 20.188 1.00 0.00 N ATOM 0 H LYS A 40 -7.289 13.740 18.956 1.00 0.00 H new ATOM 0 HA LYS A 40 -9.893 13.911 17.490 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -9.544 13.480 20.021 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -8.834 15.079 20.133 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -10.909 16.149 19.433 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -11.617 14.617 18.961 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -11.621 13.837 21.309 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -10.762 15.275 21.826 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -13.240 15.493 22.238 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -12.682 16.714 21.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -14.666 15.008 20.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -13.659 15.671 19.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -13.355 14.111 19.941 1.00 0.00 H new ATOM 659 N CYS A 41 -7.757 16.354 17.671 1.00 0.00 N ATOM 660 CA CYS A 41 -7.513 17.725 17.133 1.00 0.00 C ATOM 661 C CYS A 41 -7.775 17.766 15.623 1.00 0.00 C ATOM 662 O CYS A 41 -8.771 18.297 15.176 1.00 0.00 O ATOM 663 CB CYS A 41 -6.045 18.025 17.443 1.00 0.00 C ATOM 664 SG CYS A 41 -5.787 19.815 17.417 1.00 0.00 S ATOM 0 H CYS A 41 -6.958 15.919 18.132 1.00 0.00 H new ATOM 0 HA CYS A 41 -8.177 18.464 17.581 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.777 17.621 18.419 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -5.400 17.542 16.710 1.00 0.00 H new ATOM 669 N ALA A 42 -6.894 17.213 14.832 1.00 0.00 N ATOM 670 CA ALA A 42 -7.109 17.228 13.355 1.00 0.00 C ATOM 671 C ALA A 42 -8.569 16.892 13.032 1.00 0.00 C ATOM 672 O ALA A 42 -9.143 17.414 12.097 1.00 0.00 O ATOM 673 CB ALA A 42 -6.175 16.147 12.809 1.00 0.00 C ATOM 0 H ALA A 42 -6.038 16.753 15.143 1.00 0.00 H new ATOM 0 HA ALA A 42 -6.903 18.204 12.915 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -6.274 16.095 11.725 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -5.145 16.391 13.068 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -6.440 15.183 13.244 1.00 0.00 H new ATOM 679 N THR A 43 -9.173 16.030 13.802 1.00 0.00 N ATOM 680 CA THR A 43 -10.597 15.665 13.546 1.00 0.00 C ATOM 681 C THR A 43 -11.512 16.756 14.103 1.00 0.00 C ATOM 682 O THR A 43 -12.626 16.940 13.654 1.00 0.00 O ATOM 683 CB THR A 43 -10.813 14.348 14.292 1.00 0.00 C ATOM 684 OG1 THR A 43 -9.937 13.359 13.766 1.00 0.00 O ATOM 685 CG2 THR A 43 -12.262 13.892 14.118 1.00 0.00 C ATOM 0 H THR A 43 -8.742 15.561 14.599 1.00 0.00 H new ATOM 0 HA THR A 43 -10.820 15.565 12.484 1.00 0.00 H new ATOM 0 HB THR A 43 -10.605 14.492 15.352 1.00 0.00 H new ATOM 0 HG1 THR A 43 -9.291 13.095 14.454 1.00 0.00 H new ATOM 0 HG21 THR A 43 -12.414 12.953 14.650 1.00 0.00 H new ATOM 0 HG22 THR A 43 -12.933 14.651 14.521 1.00 0.00 H new ATOM 0 HG23 THR A 43 -12.473 13.747 13.059 1.00 0.00 H new ATOM 693 N CYS A 44 -11.040 17.487 15.073 1.00 0.00 N ATOM 694 CA CYS A 44 -11.863 18.578 15.661 1.00 0.00 C ATOM 695 C CYS A 44 -11.697 19.850 14.828 1.00 0.00 C ATOM 696 O CYS A 44 -12.651 20.541 14.530 1.00 0.00 O ATOM 697 CB CYS A 44 -11.302 18.783 17.067 1.00 0.00 C ATOM 698 SG CYS A 44 -11.969 20.314 17.764 1.00 0.00 S ATOM 0 H CYS A 44 -10.114 17.374 15.486 1.00 0.00 H new ATOM 0 HA CYS A 44 -12.926 18.338 15.681 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -11.565 17.937 17.702 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -10.214 18.830 17.033 1.00 0.00 H new ATOM 0 HG CYS A 44 -12.483 20.071 18.933 1.00 0.00 H new ATOM 703 N LYS A 45 -10.488 20.160 14.444 1.00 0.00 N ATOM 704 CA LYS A 45 -10.256 21.381 13.623 1.00 0.00 C ATOM 705 C LYS A 45 -11.188 21.377 12.411 1.00 0.00 C ATOM 706 O LYS A 45 -11.799 22.374 12.081 1.00 0.00 O ATOM 707 CB LYS A 45 -8.796 21.288 13.178 1.00 0.00 C ATOM 708 CG LYS A 45 -8.498 22.394 12.162 1.00 0.00 C ATOM 709 CD LYS A 45 -7.491 21.879 11.131 1.00 0.00 C ATOM 710 CE LYS A 45 -6.954 23.053 10.310 1.00 0.00 C ATOM 711 NZ LYS A 45 -6.133 22.425 9.237 1.00 0.00 N ATOM 0 H LYS A 45 -9.651 19.620 14.664 1.00 0.00 H new ATOM 0 HA LYS A 45 -10.453 22.299 14.177 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -8.136 21.384 14.040 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -8.602 20.311 12.735 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -9.417 22.704 11.665 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -8.098 23.272 12.670 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -6.670 21.367 11.633 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -7.967 21.150 10.475 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -7.766 23.646 9.890 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -6.354 23.724 10.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -5.729 23.167 8.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -5.364 21.872 9.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -6.732 21.797 8.664 1.00 0.00 H new ATOM 725 N MET A 46 -11.302 20.261 11.744 1.00 0.00 N ATOM 726 CA MET A 46 -12.196 20.195 10.555 1.00 0.00 C ATOM 727 C MET A 46 -13.635 20.514 10.966 1.00 0.00 C ATOM 728 O MET A 46 -14.425 20.993 10.178 1.00 0.00 O ATOM 729 CB MET A 46 -12.087 18.755 10.051 1.00 0.00 C ATOM 730 CG MET A 46 -12.351 17.788 11.206 1.00 0.00 C ATOM 731 SD MET A 46 -13.822 16.798 10.840 1.00 0.00 S ATOM 732 CE MET A 46 -13.126 15.862 9.456 1.00 0.00 C ATOM 0 H MET A 46 -10.815 19.394 11.971 1.00 0.00 H new ATOM 0 HA MET A 46 -11.915 20.914 9.785 1.00 0.00 H new ATOM 0 HB2 MET A 46 -12.805 18.584 9.249 1.00 0.00 H new ATOM 0 HB3 MET A 46 -11.095 18.578 9.635 1.00 0.00 H new ATOM 0 HG2 MET A 46 -11.489 17.137 11.354 1.00 0.00 H new ATOM 0 HG3 MET A 46 -12.494 18.343 12.133 1.00 0.00 H new ATOM 0 HE1 MET A 46 -13.543 14.855 9.451 1.00 0.00 H new ATOM 0 HE2 MET A 46 -13.372 16.361 8.519 1.00 0.00 H new ATOM 0 HE3 MET A 46 -12.043 15.805 9.563 1.00 0.00 H new ATOM 742 N ILE A 47 -13.979 20.259 12.199 1.00 0.00 N ATOM 743 CA ILE A 47 -15.365 20.557 12.660 1.00 0.00 C ATOM 744 C ILE A 47 -15.669 22.040 12.440 1.00 0.00 C ATOM 745 O ILE A 47 -16.769 22.415 12.087 1.00 0.00 O ATOM 746 CB ILE A 47 -15.377 20.224 14.152 1.00 0.00 C ATOM 747 CG1 ILE A 47 -14.907 18.783 14.361 1.00 0.00 C ATOM 748 CG2 ILE A 47 -16.798 20.380 14.698 1.00 0.00 C ATOM 749 CD1 ILE A 47 -15.655 17.856 13.402 1.00 0.00 C ATOM 0 H ILE A 47 -13.362 19.858 12.906 1.00 0.00 H new ATOM 0 HA ILE A 47 -16.116 19.984 12.117 1.00 0.00 H new ATOM 0 HB ILE A 47 -14.707 20.903 14.679 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -13.833 18.711 14.189 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -15.086 18.477 15.392 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -16.807 20.143 15.762 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -17.133 21.407 14.552 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -17.467 19.702 14.169 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -15.319 16.830 13.552 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -16.726 17.919 13.596 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -15.454 18.157 12.374 1.00 0.00 H new ATOM 761 N LEU A 48 -14.695 22.885 12.641 1.00 0.00 N ATOM 762 CA LEU A 48 -14.919 24.343 12.437 1.00 0.00 C ATOM 763 C LEU A 48 -15.038 24.645 10.944 1.00 0.00 C ATOM 764 O LEU A 48 -15.875 25.418 10.521 1.00 0.00 O ATOM 765 CB LEU A 48 -13.681 25.020 13.024 1.00 0.00 C ATOM 766 CG LEU A 48 -13.558 24.659 14.505 1.00 0.00 C ATOM 767 CD1 LEU A 48 -12.153 24.122 14.782 1.00 0.00 C ATOM 768 CD2 LEU A 48 -13.805 25.906 15.355 1.00 0.00 C ATOM 0 H LEU A 48 -13.754 22.628 12.938 1.00 0.00 H new ATOM 0 HA LEU A 48 -15.836 24.694 12.911 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -12.789 24.701 12.485 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -13.754 26.101 12.907 1.00 0.00 H new ATOM 0 HG LEU A 48 -14.295 23.896 14.757 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -12.064 23.864 15.837 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -11.977 23.234 14.175 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -11.416 24.885 14.531 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -13.718 25.650 16.411 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -13.068 26.669 15.104 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -14.806 26.289 15.156 1.00 0.00 H new