USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 475 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 39 GLN : amide:sc= -1.31 K(o=-3.8,f=-13!) USER MOD Set 1.2: A 89 MET CE :methyl -136:sc= -2.45! (180deg=-6.41!) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 15 ASN : amide:sc= -0.0273 X(o=-0.027,f=0) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.08) USER MOD Single : A 21 ASN : amide:sc= -0.461 X(o=-0.46,f=-0.22!) USER MOD Single : A 28 SER OG : rot 180:sc= -0.154 USER MOD Single : A 31 SER OG : rot 180:sc= 0.0245 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot -75:sc= 0.18 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0.00574 USER MOD Single : A 46 SER OG : rot 110:sc= -0.0764 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 TYR OH : rot -94:sc= 0.399 USER MOD Single : A 56 GLN : amide:sc= -3.54 K(o=-3.5,f=-3!) USER MOD Single : A 64 GLN : amide:sc= -1.97 K(o=-2,f=-1.1) USER MOD Single : A 66 MET CE :methyl -133:sc= -3.55! (180deg=-8.35!) USER MOD Single : A 86 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 87 HIS : no HD1:sc= -0.0184 X(o=-0.018,f=0) USER MOD ----------------------------------------------------------------- ATOM 149 N TRP A 11 0.464 9.842 -3.800 1.00 0.00 N ATOM 150 CA TRP A 11 -0.744 9.142 -4.223 1.00 0.00 C ATOM 151 C TRP A 11 -1.918 10.121 -4.325 1.00 0.00 C ATOM 152 O TRP A 11 -1.928 11.162 -3.670 1.00 0.00 O ATOM 153 CB TRP A 11 -1.056 7.965 -3.268 1.00 0.00 C ATOM 154 CG TRP A 11 -2.152 8.208 -2.261 1.00 0.00 C ATOM 155 CD1 TRP A 11 -3.229 7.401 -2.028 1.00 0.00 C ATOM 156 CD2 TRP A 11 -2.293 9.329 -1.376 1.00 0.00 C ATOM 157 NE1 TRP A 11 -4.024 7.944 -1.050 1.00 0.00 N ATOM 158 CE2 TRP A 11 -3.473 9.126 -0.633 1.00 0.00 C ATOM 159 CE3 TRP A 11 -1.536 10.478 -1.130 1.00 0.00 C ATOM 160 CZ2 TRP A 11 -3.912 10.029 0.331 1.00 0.00 C ATOM 161 CZ3 TRP A 11 -1.976 11.376 -0.176 1.00 0.00 C ATOM 162 CH2 TRP A 11 -3.153 11.146 0.546 1.00 0.00 C ATOM 0 HA TRP A 11 -0.579 8.720 -5.214 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -1.327 7.097 -3.869 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.144 7.708 -2.729 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -3.426 6.470 -2.539 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -4.886 7.533 -0.692 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.623 10.661 -1.676 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -4.820 9.854 0.889 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -1.402 12.270 0.016 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -3.468 11.865 1.288 1.00 0.00 H new ATOM 173 N ASP A 12 -2.885 9.799 -5.174 1.00 0.00 N ATOM 174 CA ASP A 12 -4.054 10.654 -5.344 1.00 0.00 C ATOM 175 C ASP A 12 -5.159 10.255 -4.367 1.00 0.00 C ATOM 176 O ASP A 12 -5.401 9.069 -4.144 1.00 0.00 O ATOM 177 CB ASP A 12 -4.576 10.576 -6.781 1.00 0.00 C ATOM 178 CG ASP A 12 -3.462 10.456 -7.803 1.00 0.00 C ATOM 179 OD1 ASP A 12 -2.655 11.402 -7.916 1.00 0.00 O ATOM 180 OD2 ASP A 12 -3.400 9.417 -8.493 1.00 0.00 O ATOM 0 H ASP A 12 -2.885 8.959 -5.752 1.00 0.00 H new ATOM 0 HA ASP A 12 -3.754 11.681 -5.135 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -5.243 9.719 -6.875 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -5.167 11.466 -6.997 1.00 0.00 H new ATOM 185 N PRO A 13 -5.840 11.244 -3.763 1.00 0.00 N ATOM 186 CA PRO A 13 -6.913 10.991 -2.800 1.00 0.00 C ATOM 187 C PRO A 13 -8.224 10.610 -3.480 1.00 0.00 C ATOM 188 O PRO A 13 -8.998 9.810 -2.954 1.00 0.00 O ATOM 189 CB PRO A 13 -7.053 12.331 -2.082 1.00 0.00 C ATOM 190 CG PRO A 13 -6.655 13.344 -3.100 1.00 0.00 C ATOM 191 CD PRO A 13 -5.613 12.688 -3.969 1.00 0.00 C ATOM 0 HA PRO A 13 -6.685 10.155 -2.139 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -8.075 12.493 -1.740 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -6.411 12.379 -1.202 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -7.514 13.657 -3.693 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -6.255 14.238 -2.622 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -5.733 12.966 -5.016 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -4.605 12.980 -3.675 1.00 0.00 H new ATOM 199 N GLN A 14 -8.465 11.189 -4.651 1.00 0.00 N ATOM 200 CA GLN A 14 -9.682 10.912 -5.405 1.00 0.00 C ATOM 201 C GLN A 14 -9.463 9.772 -6.394 1.00 0.00 C ATOM 202 O GLN A 14 -10.326 8.911 -6.566 1.00 0.00 O ATOM 203 CB GLN A 14 -10.140 12.167 -6.153 1.00 0.00 C ATOM 204 CG GLN A 14 -10.521 13.318 -5.237 1.00 0.00 C ATOM 205 CD GLN A 14 -10.818 14.596 -5.998 1.00 0.00 C ATOM 206 OE1 GLN A 14 -11.361 14.562 -7.102 1.00 0.00 O ATOM 207 NE2 GLN A 14 -10.461 15.731 -5.410 1.00 0.00 N ATOM 0 H GLN A 14 -7.834 11.853 -5.099 1.00 0.00 H new ATOM 0 HA GLN A 14 -10.456 10.613 -4.698 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -9.342 12.494 -6.820 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -10.995 11.914 -6.780 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -11.396 13.037 -4.651 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -9.710 13.500 -4.532 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -10.013 15.712 -4.494 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -10.634 16.622 -5.874 1.00 0.00 H new ATOM 216 N ASN A 15 -8.304 9.775 -7.045 1.00 0.00 N ATOM 217 CA ASN A 15 -7.972 8.743 -8.020 1.00 0.00 C ATOM 218 C ASN A 15 -7.329 7.538 -7.343 1.00 0.00 C ATOM 219 O ASN A 15 -7.389 6.420 -7.855 1.00 0.00 O ATOM 220 CB ASN A 15 -7.031 9.305 -9.087 1.00 0.00 C ATOM 221 CG ASN A 15 -7.629 10.488 -9.823 1.00 0.00 C ATOM 222 OD1 ASN A 15 -7.041 11.568 -9.867 1.00 0.00 O ATOM 223 ND2 ASN A 15 -8.805 10.288 -10.407 1.00 0.00 N ATOM 0 H ASN A 15 -7.579 10.481 -6.915 1.00 0.00 H new ATOM 0 HA ASN A 15 -8.897 8.417 -8.495 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -6.095 9.608 -8.618 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -6.789 8.520 -9.803 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -9.256 11.047 -10.918 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -9.257 9.376 -10.345 1.00 0.00 H new ATOM 230 N GLY A 16 -6.713 7.774 -6.188 1.00 0.00 N ATOM 231 CA GLY A 16 -6.066 6.700 -5.459 1.00 0.00 C ATOM 232 C GLY A 16 -4.579 6.621 -5.741 1.00 0.00 C ATOM 233 O GLY A 16 -3.928 7.641 -5.961 1.00 0.00 O ATOM 0 H GLY A 16 -6.651 8.691 -5.745 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -6.223 6.845 -4.390 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.534 5.752 -5.724 1.00 0.00 H new ATOM 237 N PHE A 17 -4.041 5.406 -5.739 1.00 0.00 N ATOM 238 CA PHE A 17 -2.622 5.199 -5.995 1.00 0.00 C ATOM 239 C PHE A 17 -2.333 5.207 -7.492 1.00 0.00 C ATOM 240 O PHE A 17 -3.104 4.669 -8.286 1.00 0.00 O ATOM 241 CB PHE A 17 -2.161 3.878 -5.380 1.00 0.00 C ATOM 242 CG PHE A 17 -1.089 4.042 -4.343 1.00 0.00 C ATOM 243 CD1 PHE A 17 0.002 4.863 -4.581 1.00 0.00 C ATOM 244 CD2 PHE A 17 -1.173 3.381 -3.128 1.00 0.00 C ATOM 245 CE1 PHE A 17 0.991 5.019 -3.629 1.00 0.00 C ATOM 246 CE2 PHE A 17 -0.187 3.533 -2.171 1.00 0.00 C ATOM 247 CZ PHE A 17 0.896 4.353 -2.422 1.00 0.00 C ATOM 0 H PHE A 17 -4.567 4.550 -5.563 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.070 6.018 -5.534 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -3.018 3.378 -4.929 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.792 3.227 -6.172 1.00 0.00 H new ATOM 0 HD1 PHE A 17 0.080 5.387 -5.522 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -2.018 2.740 -2.926 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.837 5.660 -3.828 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.263 3.011 -1.228 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.667 4.473 -1.676 1.00 0.00 H new ATOM 257 N ASP A 18 -1.218 5.823 -7.871 1.00 0.00 N ATOM 258 CA ASP A 18 -0.832 5.908 -9.274 1.00 0.00 C ATOM 259 C ASP A 18 -0.299 4.571 -9.781 1.00 0.00 C ATOM 260 O ASP A 18 0.847 4.475 -10.220 1.00 0.00 O ATOM 261 CB ASP A 18 0.228 6.993 -9.468 1.00 0.00 C ATOM 262 CG ASP A 18 0.065 7.730 -10.783 1.00 0.00 C ATOM 263 OD1 ASP A 18 -0.168 7.063 -11.813 1.00 0.00 O ATOM 264 OD2 ASP A 18 0.168 8.975 -10.782 1.00 0.00 O ATOM 0 H ASP A 18 -0.566 6.270 -7.226 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.721 6.165 -9.850 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.170 7.706 -8.645 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.219 6.541 -9.428 1.00 0.00 H new ATOM 269 N VAL A 19 -1.142 3.546 -9.730 1.00 0.00 N ATOM 270 CA VAL A 19 -0.757 2.217 -10.192 1.00 0.00 C ATOM 271 C VAL A 19 -0.152 2.276 -11.590 1.00 0.00 C ATOM 272 O VAL A 19 0.633 1.409 -11.975 1.00 0.00 O ATOM 273 CB VAL A 19 -1.956 1.250 -10.199 1.00 0.00 C ATOM 274 CG1 VAL A 19 -2.169 0.656 -8.816 1.00 0.00 C ATOM 275 CG2 VAL A 19 -3.212 1.957 -10.684 1.00 0.00 C ATOM 0 H VAL A 19 -2.096 3.609 -9.374 1.00 0.00 H new ATOM 0 HA VAL A 19 -0.010 1.844 -9.492 1.00 0.00 H new ATOM 0 HB VAL A 19 -1.738 0.436 -10.890 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -3.020 -0.025 -8.839 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -1.276 0.110 -8.513 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.364 1.456 -8.102 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -4.047 1.257 -10.682 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -3.437 2.793 -10.022 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -3.053 2.328 -11.696 1.00 0.00 H new ATOM 285 N ASN A 20 -0.511 3.310 -12.341 1.00 0.00 N ATOM 286 CA ASN A 20 -0.001 3.485 -13.695 1.00 0.00 C ATOM 287 C ASN A 20 1.459 3.931 -13.679 1.00 0.00 C ATOM 288 O ASN A 20 2.182 3.748 -14.657 1.00 0.00 O ATOM 289 CB ASN A 20 -0.849 4.509 -14.450 1.00 0.00 C ATOM 290 CG ASN A 20 -2.318 4.136 -14.474 1.00 0.00 C ATOM 291 OD1 ASN A 20 -2.675 2.991 -14.748 1.00 0.00 O ATOM 292 ND2 ASN A 20 -3.179 5.105 -14.184 1.00 0.00 N ATOM 0 H ASN A 20 -1.154 4.040 -12.035 1.00 0.00 H new ATOM 0 HA ASN A 20 -0.060 2.523 -14.204 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.733 5.488 -13.984 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.482 4.597 -15.473 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.181 4.914 -14.183 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -2.838 6.041 -13.963 1.00 0.00 H new ATOM 299 N ASN A 21 1.887 4.518 -12.564 1.00 0.00 N ATOM 300 CA ASN A 21 3.260 4.992 -12.432 1.00 0.00 C ATOM 301 C ASN A 21 3.911 4.468 -11.153 1.00 0.00 C ATOM 302 O ASN A 21 4.901 5.025 -10.680 1.00 0.00 O ATOM 303 CB ASN A 21 3.293 6.521 -12.443 1.00 0.00 C ATOM 304 CG ASN A 21 2.668 7.105 -13.691 1.00 0.00 C ATOM 305 OD1 ASN A 21 1.555 7.630 -13.656 1.00 0.00 O ATOM 306 ND2 ASN A 21 3.384 7.019 -14.801 1.00 0.00 N ATOM 0 H ASN A 21 1.304 4.676 -11.742 1.00 0.00 H new ATOM 0 HA ASN A 21 3.827 4.611 -13.281 1.00 0.00 H new ATOM 0 HB2 ASN A 21 2.767 6.899 -11.566 1.00 0.00 H new ATOM 0 HB3 ASN A 21 4.326 6.859 -12.365 1.00 0.00 H new ATOM 0 HD21 ASN A 21 3.018 7.397 -15.675 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.302 6.575 -14.783 1.00 0.00 H new ATOM 313 N LEU A 22 3.353 3.395 -10.599 1.00 0.00 N ATOM 314 CA LEU A 22 3.895 2.797 -9.384 1.00 0.00 C ATOM 315 C LEU A 22 5.226 2.107 -9.660 1.00 0.00 C ATOM 316 O LEU A 22 5.545 1.785 -10.804 1.00 0.00 O ATOM 317 CB LEU A 22 2.904 1.799 -8.783 1.00 0.00 C ATOM 318 CG LEU A 22 1.789 2.425 -7.944 1.00 0.00 C ATOM 319 CD1 LEU A 22 0.917 1.342 -7.329 1.00 0.00 C ATOM 320 CD2 LEU A 22 2.374 3.316 -6.860 1.00 0.00 C ATOM 0 H LEU A 22 2.529 2.924 -10.971 1.00 0.00 H new ATOM 0 HA LEU A 22 4.064 3.600 -8.667 1.00 0.00 H new ATOM 0 HB2 LEU A 22 2.452 1.226 -9.592 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.454 1.093 -8.161 1.00 0.00 H new ATOM 0 HG LEU A 22 1.169 3.039 -8.597 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.128 1.804 -6.735 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.470 0.741 -8.121 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.527 0.704 -6.689 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.566 3.753 -6.273 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.016 2.723 -6.209 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.960 4.112 -7.320 1.00 0.00 H new ATOM 332 N ASP A 23 6.006 1.903 -8.605 1.00 0.00 N ATOM 333 CA ASP A 23 7.311 1.265 -8.731 1.00 0.00 C ATOM 334 C ASP A 23 7.183 -0.257 -8.712 1.00 0.00 C ATOM 335 O ASP A 23 6.407 -0.812 -7.934 1.00 0.00 O ATOM 336 CB ASP A 23 8.233 1.722 -7.599 1.00 0.00 C ATOM 337 CG ASP A 23 9.697 1.674 -7.990 1.00 0.00 C ATOM 338 OD1 ASP A 23 10.320 0.604 -7.829 1.00 0.00 O ATOM 339 OD2 ASP A 23 10.220 2.708 -8.457 1.00 0.00 O ATOM 0 H ASP A 23 5.757 2.170 -7.653 1.00 0.00 H new ATOM 0 HA ASP A 23 7.740 1.562 -9.688 1.00 0.00 H new ATOM 0 HB2 ASP A 23 7.971 2.739 -7.309 1.00 0.00 H new ATOM 0 HB3 ASP A 23 8.072 1.090 -6.726 1.00 0.00 H new ATOM 344 N PRO A 24 7.952 -0.956 -9.567 1.00 0.00 N ATOM 345 CA PRO A 24 7.922 -2.421 -9.639 1.00 0.00 C ATOM 346 C PRO A 24 8.202 -3.075 -8.290 1.00 0.00 C ATOM 347 O PRO A 24 7.882 -4.244 -8.078 1.00 0.00 O ATOM 348 CB PRO A 24 9.034 -2.758 -10.636 1.00 0.00 C ATOM 349 CG PRO A 24 9.206 -1.524 -11.450 1.00 0.00 C ATOM 350 CD PRO A 24 8.907 -0.377 -10.529 1.00 0.00 C ATOM 0 HA PRO A 24 6.941 -2.790 -9.937 1.00 0.00 H new ATOM 0 HB2 PRO A 24 9.958 -3.024 -10.122 1.00 0.00 H new ATOM 0 HB3 PRO A 24 8.760 -3.608 -11.261 1.00 0.00 H new ATOM 0 HG2 PRO A 24 10.220 -1.454 -11.844 1.00 0.00 H new ATOM 0 HG3 PRO A 24 8.531 -1.524 -12.306 1.00 0.00 H new ATOM 0 HD2 PRO A 24 9.807 -0.014 -10.033 1.00 0.00 H new ATOM 0 HD3 PRO A 24 8.475 0.468 -11.066 1.00 0.00 H new ATOM 358 N ASP A 25 8.800 -2.313 -7.379 1.00 0.00 N ATOM 359 CA ASP A 25 9.122 -2.824 -6.052 1.00 0.00 C ATOM 360 C ASP A 25 7.901 -2.779 -5.140 1.00 0.00 C ATOM 361 O ASP A 25 7.487 -3.801 -4.592 1.00 0.00 O ATOM 362 CB ASP A 25 10.265 -2.015 -5.436 1.00 0.00 C ATOM 363 CG ASP A 25 11.576 -2.213 -6.171 1.00 0.00 C ATOM 364 OD1 ASP A 25 12.007 -3.377 -6.314 1.00 0.00 O ATOM 365 OD2 ASP A 25 12.174 -1.205 -6.603 1.00 0.00 O ATOM 0 H ASP A 25 9.071 -1.342 -7.535 1.00 0.00 H new ATOM 0 HA ASP A 25 9.436 -3.863 -6.156 1.00 0.00 H new ATOM 0 HB2 ASP A 25 10.003 -0.957 -5.445 1.00 0.00 H new ATOM 0 HB3 ASP A 25 10.390 -2.304 -4.392 1.00 0.00 H new ATOM 370 N LEU A 26 7.330 -1.589 -4.974 1.00 0.00 N ATOM 371 CA LEU A 26 6.155 -1.421 -4.126 1.00 0.00 C ATOM 372 C LEU A 26 4.927 -2.064 -4.759 1.00 0.00 C ATOM 373 O LEU A 26 4.157 -2.748 -4.085 1.00 0.00 O ATOM 374 CB LEU A 26 5.891 0.063 -3.861 1.00 0.00 C ATOM 375 CG LEU A 26 5.477 0.880 -5.085 1.00 0.00 C ATOM 376 CD1 LEU A 26 3.974 0.794 -5.302 1.00 0.00 C ATOM 377 CD2 LEU A 26 5.914 2.327 -4.922 1.00 0.00 C ATOM 0 H LEU A 26 7.661 -0.730 -5.414 1.00 0.00 H new ATOM 0 HA LEU A 26 6.354 -1.919 -3.177 1.00 0.00 H new ATOM 0 HB2 LEU A 26 5.109 0.147 -3.107 1.00 0.00 H new ATOM 0 HB3 LEU A 26 6.792 0.506 -3.437 1.00 0.00 H new ATOM 0 HG LEU A 26 5.971 0.466 -5.964 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.699 1.382 -6.178 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.688 -0.246 -5.459 1.00 0.00 H new ATOM 0 HD13 LEU A 26 3.457 1.185 -4.426 1.00 0.00 H new ATOM 0 HD21 LEU A 26 5.614 2.899 -5.800 1.00 0.00 H new ATOM 0 HD22 LEU A 26 5.444 2.751 -4.035 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.998 2.370 -4.815 1.00 0.00 H new ATOM 389 N ARG A 27 4.744 -1.841 -6.057 1.00 0.00 N ATOM 390 CA ARG A 27 3.608 -2.412 -6.769 1.00 0.00 C ATOM 391 C ARG A 27 3.564 -3.925 -6.577 1.00 0.00 C ATOM 392 O ARG A 27 2.491 -4.518 -6.472 1.00 0.00 O ATOM 393 CB ARG A 27 3.677 -2.062 -8.260 1.00 0.00 C ATOM 394 CG ARG A 27 4.696 -2.877 -9.042 1.00 0.00 C ATOM 395 CD ARG A 27 4.057 -4.097 -9.685 1.00 0.00 C ATOM 396 NE ARG A 27 4.980 -5.226 -9.757 1.00 0.00 N ATOM 397 CZ ARG A 27 4.641 -6.425 -10.219 1.00 0.00 C ATOM 398 NH1 ARG A 27 3.406 -6.648 -10.648 1.00 0.00 N ATOM 399 NH2 ARG A 27 5.537 -7.402 -10.253 1.00 0.00 N ATOM 0 H ARG A 27 5.364 -1.272 -6.633 1.00 0.00 H new ATOM 0 HA ARG A 27 2.693 -1.985 -6.357 1.00 0.00 H new ATOM 0 HB2 ARG A 27 2.692 -2.210 -8.703 1.00 0.00 H new ATOM 0 HB3 ARG A 27 3.917 -1.004 -8.363 1.00 0.00 H new ATOM 0 HG2 ARG A 27 5.149 -2.253 -9.813 1.00 0.00 H new ATOM 0 HG3 ARG A 27 5.499 -3.194 -8.376 1.00 0.00 H new ATOM 0 HD2 ARG A 27 3.174 -4.387 -9.115 1.00 0.00 H new ATOM 0 HD3 ARG A 27 3.718 -3.842 -10.689 1.00 0.00 H new ATOM 0 HE ARG A 27 5.938 -5.087 -9.435 1.00 0.00 H new ATOM 0 HH11 ARG A 27 2.715 -5.899 -10.624 1.00 0.00 H new ATOM 0 HH12 ARG A 27 3.148 -7.569 -11.002 1.00 0.00 H new ATOM 0 HH21 ARG A 27 6.488 -7.234 -9.924 1.00 0.00 H new ATOM 0 HH22 ARG A 27 5.275 -8.322 -10.608 1.00 0.00 H new ATOM 413 N SER A 28 4.742 -4.541 -6.523 1.00 0.00 N ATOM 414 CA SER A 28 4.845 -5.981 -6.323 1.00 0.00 C ATOM 415 C SER A 28 4.274 -6.379 -4.967 1.00 0.00 C ATOM 416 O SER A 28 3.617 -7.413 -4.837 1.00 0.00 O ATOM 417 CB SER A 28 6.305 -6.428 -6.425 1.00 0.00 C ATOM 418 OG SER A 28 6.550 -7.098 -7.649 1.00 0.00 O ATOM 0 H SER A 28 5.639 -4.064 -6.615 1.00 0.00 H new ATOM 0 HA SER A 28 4.266 -6.476 -7.103 1.00 0.00 H new ATOM 0 HB2 SER A 28 6.960 -5.561 -6.344 1.00 0.00 H new ATOM 0 HB3 SER A 28 6.545 -7.088 -5.591 1.00 0.00 H new ATOM 0 HG SER A 28 7.490 -7.372 -7.690 1.00 0.00 H new ATOM 424 N LEU A 29 4.529 -5.551 -3.959 1.00 0.00 N ATOM 425 CA LEU A 29 4.037 -5.813 -2.612 1.00 0.00 C ATOM 426 C LEU A 29 2.521 -5.964 -2.612 1.00 0.00 C ATOM 427 O LEU A 29 1.988 -6.969 -2.143 1.00 0.00 O ATOM 428 CB LEU A 29 4.452 -4.683 -1.666 1.00 0.00 C ATOM 429 CG LEU A 29 3.774 -4.704 -0.294 1.00 0.00 C ATOM 430 CD1 LEU A 29 4.276 -5.878 0.532 1.00 0.00 C ATOM 431 CD2 LEU A 29 4.013 -3.393 0.438 1.00 0.00 C ATOM 0 H LEU A 29 5.073 -4.693 -4.050 1.00 0.00 H new ATOM 0 HA LEU A 29 4.478 -6.747 -2.263 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.531 -4.729 -1.522 1.00 0.00 H new ATOM 0 HB3 LEU A 29 4.235 -3.729 -2.147 1.00 0.00 H new ATOM 0 HG LEU A 29 2.701 -4.824 -0.442 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.783 -5.876 1.504 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.052 -6.810 0.013 1.00 0.00 H new ATOM 0 HD13 LEU A 29 5.353 -5.790 0.672 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.524 -3.425 1.412 1.00 0.00 H new ATOM 0 HD22 LEU A 29 5.084 -3.243 0.575 1.00 0.00 H new ATOM 0 HD23 LEU A 29 3.603 -2.570 -0.147 1.00 0.00 H new ATOM 443 N PHE A 30 1.830 -4.964 -3.150 1.00 0.00 N ATOM 444 CA PHE A 30 0.375 -4.998 -3.223 1.00 0.00 C ATOM 445 C PHE A 30 -0.097 -6.298 -3.865 1.00 0.00 C ATOM 446 O PHE A 30 -0.999 -6.963 -3.357 1.00 0.00 O ATOM 447 CB PHE A 30 -0.148 -3.798 -4.017 1.00 0.00 C ATOM 448 CG PHE A 30 0.256 -2.472 -3.437 1.00 0.00 C ATOM 449 CD1 PHE A 30 0.280 -2.281 -2.064 1.00 0.00 C ATOM 450 CD2 PHE A 30 0.613 -1.419 -4.263 1.00 0.00 C ATOM 451 CE1 PHE A 30 0.652 -1.063 -1.527 1.00 0.00 C ATOM 452 CE2 PHE A 30 0.987 -0.199 -3.731 1.00 0.00 C ATOM 453 CZ PHE A 30 1.006 -0.021 -2.362 1.00 0.00 C ATOM 0 H PHE A 30 2.254 -4.122 -3.541 1.00 0.00 H new ATOM 0 HA PHE A 30 -0.021 -4.946 -2.209 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.217 -3.864 -5.042 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -1.236 -3.849 -4.063 1.00 0.00 H new ATOM 0 HD1 PHE A 30 0.005 -3.093 -1.407 1.00 0.00 H new ATOM 0 HD2 PHE A 30 0.599 -1.553 -5.335 1.00 0.00 H new ATOM 0 HE1 PHE A 30 0.666 -0.926 -0.456 1.00 0.00 H new ATOM 0 HE2 PHE A 30 1.264 0.614 -4.386 1.00 0.00 H new ATOM 0 HZ PHE A 30 1.297 0.932 -1.945 1.00 0.00 H new ATOM 463 N SER A 31 0.531 -6.659 -4.980 1.00 0.00 N ATOM 464 CA SER A 31 0.195 -7.892 -5.681 1.00 0.00 C ATOM 465 C SER A 31 0.465 -9.105 -4.798 1.00 0.00 C ATOM 466 O SER A 31 -0.396 -9.969 -4.631 1.00 0.00 O ATOM 467 CB SER A 31 1.001 -8.001 -6.977 1.00 0.00 C ATOM 468 OG SER A 31 1.164 -6.732 -7.586 1.00 0.00 O ATOM 0 H SER A 31 1.275 -6.115 -5.417 1.00 0.00 H new ATOM 0 HA SER A 31 -0.867 -7.868 -5.923 1.00 0.00 H new ATOM 0 HB2 SER A 31 1.979 -8.434 -6.765 1.00 0.00 H new ATOM 0 HB3 SER A 31 0.496 -8.677 -7.667 1.00 0.00 H new ATOM 0 HG SER A 31 1.684 -6.829 -8.411 1.00 0.00 H new ATOM 474 N ARG A 32 1.668 -9.162 -4.234 1.00 0.00 N ATOM 475 CA ARG A 32 2.054 -10.266 -3.362 1.00 0.00 C ATOM 476 C ARG A 32 1.053 -10.433 -2.224 1.00 0.00 C ATOM 477 O ARG A 32 0.809 -11.544 -1.754 1.00 0.00 O ATOM 478 CB ARG A 32 3.455 -10.028 -2.794 1.00 0.00 C ATOM 479 CG ARG A 32 4.569 -10.332 -3.782 1.00 0.00 C ATOM 480 CD ARG A 32 5.867 -9.642 -3.394 1.00 0.00 C ATOM 481 NE ARG A 32 6.788 -9.538 -4.522 1.00 0.00 N ATOM 482 CZ ARG A 32 8.084 -9.271 -4.393 1.00 0.00 C ATOM 483 NH1 ARG A 32 8.607 -9.081 -3.190 1.00 0.00 N ATOM 484 NH2 ARG A 32 8.857 -9.193 -5.468 1.00 0.00 N ATOM 0 H ARG A 32 2.392 -8.456 -4.366 1.00 0.00 H new ATOM 0 HA ARG A 32 2.060 -11.181 -3.954 1.00 0.00 H new ATOM 0 HB2 ARG A 32 3.537 -8.989 -2.474 1.00 0.00 H new ATOM 0 HB3 ARG A 32 3.589 -10.646 -1.906 1.00 0.00 H new ATOM 0 HG2 ARG A 32 4.729 -11.409 -3.830 1.00 0.00 H new ATOM 0 HG3 ARG A 32 4.269 -10.010 -4.779 1.00 0.00 H new ATOM 0 HD2 ARG A 32 5.648 -8.645 -3.012 1.00 0.00 H new ATOM 0 HD3 ARG A 32 6.345 -10.196 -2.586 1.00 0.00 H new ATOM 0 HE ARG A 32 6.416 -9.678 -5.462 1.00 0.00 H new ATOM 0 HH11 ARG A 32 8.015 -9.140 -2.361 1.00 0.00 H new ATOM 0 HH12 ARG A 32 9.602 -8.876 -3.093 1.00 0.00 H new ATOM 0 HH21 ARG A 32 8.457 -9.338 -6.395 1.00 0.00 H new ATOM 0 HH22 ARG A 32 9.851 -8.988 -5.368 1.00 0.00 H new ATOM 498 N ALA A 33 0.473 -9.319 -1.790 1.00 0.00 N ATOM 499 CA ALA A 33 -0.508 -9.335 -0.712 1.00 0.00 C ATOM 500 C ALA A 33 -1.900 -9.696 -1.228 1.00 0.00 C ATOM 501 O ALA A 33 -2.796 -10.013 -0.446 1.00 0.00 O ATOM 502 CB ALA A 33 -0.537 -7.986 -0.009 1.00 0.00 C ATOM 0 H ALA A 33 0.666 -8.392 -2.169 1.00 0.00 H new ATOM 0 HA ALA A 33 -0.210 -10.103 0.002 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -1.273 -8.010 0.794 1.00 0.00 H new ATOM 0 HB2 ALA A 33 0.447 -7.771 0.407 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -0.806 -7.209 -0.724 1.00 0.00 H new ATOM 508 N GLY A 34 -2.079 -9.647 -2.547 1.00 0.00 N ATOM 509 CA GLY A 34 -3.368 -9.965 -3.132 1.00 0.00 C ATOM 510 C GLY A 34 -4.209 -8.730 -3.402 1.00 0.00 C ATOM 511 O GLY A 34 -5.408 -8.835 -3.663 1.00 0.00 O ATOM 0 H GLY A 34 -1.354 -9.393 -3.218 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.215 -10.507 -4.065 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -3.912 -10.631 -2.462 1.00 0.00 H new ATOM 515 N ILE A 35 -3.585 -7.557 -3.335 1.00 0.00 N ATOM 516 CA ILE A 35 -4.288 -6.303 -3.577 1.00 0.00 C ATOM 517 C ILE A 35 -4.309 -5.965 -5.064 1.00 0.00 C ATOM 518 O ILE A 35 -3.261 -5.790 -5.686 1.00 0.00 O ATOM 519 CB ILE A 35 -3.640 -5.140 -2.803 1.00 0.00 C ATOM 520 CG1 ILE A 35 -3.540 -5.485 -1.315 1.00 0.00 C ATOM 521 CG2 ILE A 35 -4.435 -3.858 -3.002 1.00 0.00 C ATOM 522 CD1 ILE A 35 -2.677 -4.524 -0.526 1.00 0.00 C ATOM 0 H ILE A 35 -2.595 -7.450 -3.115 1.00 0.00 H new ATOM 0 HA ILE A 35 -5.311 -6.437 -3.225 1.00 0.00 H new ATOM 0 HB ILE A 35 -2.634 -4.982 -3.191 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -4.542 -5.497 -0.885 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -3.136 -6.492 -1.211 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -3.962 -3.047 -2.448 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -4.460 -3.606 -4.062 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -5.453 -4.001 -2.639 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -2.653 -4.831 0.520 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -1.664 -4.529 -0.929 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -3.092 -3.519 -0.599 1.00 0.00 H new ATOM 534 N SER A 36 -5.508 -5.876 -5.630 1.00 0.00 N ATOM 535 CA SER A 36 -5.661 -5.562 -7.046 1.00 0.00 C ATOM 536 C SER A 36 -5.682 -4.054 -7.269 1.00 0.00 C ATOM 537 O SER A 36 -5.875 -3.280 -6.332 1.00 0.00 O ATOM 538 CB SER A 36 -6.946 -6.186 -7.593 1.00 0.00 C ATOM 539 OG SER A 36 -6.713 -6.827 -8.835 1.00 0.00 O ATOM 0 H SER A 36 -6.386 -6.017 -5.131 1.00 0.00 H new ATOM 0 HA SER A 36 -4.807 -5.979 -7.579 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.338 -6.907 -6.876 1.00 0.00 H new ATOM 0 HB3 SER A 36 -7.705 -5.414 -7.716 1.00 0.00 H new ATOM 0 HG SER A 36 -7.549 -7.219 -9.163 1.00 0.00 H new ATOM 545 N GLU A 37 -5.477 -3.645 -8.516 1.00 0.00 N ATOM 546 CA GLU A 37 -5.470 -2.229 -8.865 1.00 0.00 C ATOM 547 C GLU A 37 -6.749 -1.546 -8.391 1.00 0.00 C ATOM 548 O GLU A 37 -6.749 -0.357 -8.073 1.00 0.00 O ATOM 549 CB GLU A 37 -5.315 -2.056 -10.377 1.00 0.00 C ATOM 550 CG GLU A 37 -4.059 -1.297 -10.776 1.00 0.00 C ATOM 551 CD GLU A 37 -3.851 -1.262 -12.277 1.00 0.00 C ATOM 552 OE1 GLU A 37 -4.819 -0.954 -13.003 1.00 0.00 O ATOM 553 OE2 GLU A 37 -2.720 -1.544 -12.726 1.00 0.00 O ATOM 0 H GLU A 37 -5.313 -4.274 -9.302 1.00 0.00 H new ATOM 0 HA GLU A 37 -4.623 -1.761 -8.364 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -5.300 -3.039 -10.847 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -6.187 -1.530 -10.766 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -4.120 -0.277 -10.398 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -3.193 -1.761 -10.304 1.00 0.00 H new ATOM 560 N ALA A 38 -7.838 -2.307 -8.349 1.00 0.00 N ATOM 561 CA ALA A 38 -9.125 -1.777 -7.915 1.00 0.00 C ATOM 562 C ALA A 38 -9.019 -1.144 -6.532 1.00 0.00 C ATOM 563 O ALA A 38 -9.587 -0.081 -6.280 1.00 0.00 O ATOM 564 CB ALA A 38 -10.175 -2.877 -7.916 1.00 0.00 C ATOM 0 H ALA A 38 -7.855 -3.293 -8.610 1.00 0.00 H new ATOM 0 HA ALA A 38 -9.427 -1.001 -8.618 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -11.131 -2.468 -7.590 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -10.278 -3.281 -8.923 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -9.870 -3.672 -7.236 1.00 0.00 H new ATOM 570 N GLN A 39 -8.291 -1.805 -5.638 1.00 0.00 N ATOM 571 CA GLN A 39 -8.109 -1.303 -4.282 1.00 0.00 C ATOM 572 C GLN A 39 -7.068 -0.189 -4.252 1.00 0.00 C ATOM 573 O GLN A 39 -7.149 0.729 -3.437 1.00 0.00 O ATOM 574 CB GLN A 39 -7.688 -2.438 -3.346 1.00 0.00 C ATOM 575 CG GLN A 39 -8.736 -3.529 -3.205 1.00 0.00 C ATOM 576 CD GLN A 39 -8.140 -4.861 -2.795 1.00 0.00 C ATOM 577 OE1 GLN A 39 -7.333 -4.934 -1.868 1.00 0.00 O ATOM 578 NE2 GLN A 39 -8.535 -5.924 -3.485 1.00 0.00 N ATOM 0 H GLN A 39 -7.818 -2.689 -5.828 1.00 0.00 H new ATOM 0 HA GLN A 39 -9.061 -0.897 -3.940 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -6.763 -2.880 -3.717 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -7.471 -2.024 -2.361 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -9.476 -3.223 -2.465 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -9.262 -3.647 -4.152 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -9.206 -5.818 -4.246 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -8.168 -6.847 -3.254 1.00 0.00 H new ATOM 587 N LEU A 40 -6.093 -0.273 -5.152 1.00 0.00 N ATOM 588 CA LEU A 40 -5.045 0.736 -5.235 1.00 0.00 C ATOM 589 C LEU A 40 -5.605 2.042 -5.788 1.00 0.00 C ATOM 590 O LEU A 40 -5.101 3.124 -5.485 1.00 0.00 O ATOM 591 CB LEU A 40 -3.898 0.243 -6.119 1.00 0.00 C ATOM 592 CG LEU A 40 -3.143 -0.975 -5.581 1.00 0.00 C ATOM 593 CD1 LEU A 40 -2.121 -1.459 -6.598 1.00 0.00 C ATOM 594 CD2 LEU A 40 -2.468 -0.642 -4.259 1.00 0.00 C ATOM 0 H LEU A 40 -6.008 -1.028 -5.832 1.00 0.00 H new ATOM 0 HA LEU A 40 -4.662 0.916 -4.230 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -4.297 -0.002 -7.103 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -3.189 1.059 -6.257 1.00 0.00 H new ATOM 0 HG LEU A 40 -3.860 -1.777 -5.407 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -1.593 -2.325 -6.199 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -2.630 -1.737 -7.521 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.407 -0.662 -6.803 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -1.936 -1.519 -3.891 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -1.762 0.175 -4.407 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -3.222 -0.343 -3.531 1.00 0.00 H new ATOM 606 N THR A 41 -6.657 1.932 -6.592 1.00 0.00 N ATOM 607 CA THR A 41 -7.298 3.102 -7.180 1.00 0.00 C ATOM 608 C THR A 41 -8.533 3.528 -6.381 1.00 0.00 C ATOM 609 O THR A 41 -9.158 4.541 -6.692 1.00 0.00 O ATOM 610 CB THR A 41 -7.694 2.814 -8.629 1.00 0.00 C ATOM 611 OG1 THR A 41 -8.755 1.876 -8.681 1.00 0.00 O ATOM 612 CG2 THR A 41 -6.556 2.268 -9.464 1.00 0.00 C ATOM 0 H THR A 41 -7.084 1.043 -6.852 1.00 0.00 H new ATOM 0 HA THR A 41 -6.579 3.921 -7.154 1.00 0.00 H new ATOM 0 HB THR A 41 -7.996 3.776 -9.043 1.00 0.00 H new ATOM 0 HG1 THR A 41 -8.410 0.981 -8.480 1.00 0.00 H new ATOM 0 HG21 THR A 41 -6.905 2.086 -10.480 1.00 0.00 H new ATOM 0 HG22 THR A 41 -5.740 2.991 -9.485 1.00 0.00 H new ATOM 0 HG23 THR A 41 -6.202 1.333 -9.029 1.00 0.00 H new ATOM 620 N ASP A 42 -8.880 2.757 -5.349 1.00 0.00 N ATOM 621 CA ASP A 42 -10.037 3.073 -4.519 1.00 0.00 C ATOM 622 C ASP A 42 -9.680 4.126 -3.476 1.00 0.00 C ATOM 623 O ASP A 42 -8.775 3.929 -2.669 1.00 0.00 O ATOM 624 CB ASP A 42 -10.555 1.809 -3.830 1.00 0.00 C ATOM 625 CG ASP A 42 -12.043 1.873 -3.545 1.00 0.00 C ATOM 626 OD1 ASP A 42 -12.522 2.949 -3.130 1.00 0.00 O ATOM 627 OD2 ASP A 42 -12.729 0.847 -3.738 1.00 0.00 O ATOM 0 H ASP A 42 -8.377 1.914 -5.071 1.00 0.00 H new ATOM 0 HA ASP A 42 -10.821 3.474 -5.162 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -10.345 0.944 -4.459 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -10.015 1.661 -2.895 1.00 0.00 H new ATOM 632 N ALA A 43 -10.388 5.248 -3.504 1.00 0.00 N ATOM 633 CA ALA A 43 -10.131 6.338 -2.570 1.00 0.00 C ATOM 634 C ALA A 43 -10.071 5.837 -1.129 1.00 0.00 C ATOM 635 O ALA A 43 -9.276 6.326 -0.326 1.00 0.00 O ATOM 636 CB ALA A 43 -11.196 7.415 -2.711 1.00 0.00 C ATOM 0 H ALA A 43 -11.145 5.428 -4.163 1.00 0.00 H new ATOM 0 HA ALA A 43 -9.158 6.765 -2.815 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -10.992 8.223 -2.008 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -11.184 7.807 -3.728 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -12.176 6.988 -2.498 1.00 0.00 H new ATOM 642 N GLU A 44 -10.921 4.869 -0.804 1.00 0.00 N ATOM 643 CA GLU A 44 -10.979 4.324 0.548 1.00 0.00 C ATOM 644 C GLU A 44 -9.766 3.446 0.853 1.00 0.00 C ATOM 645 O GLU A 44 -9.009 3.720 1.785 1.00 0.00 O ATOM 646 CB GLU A 44 -12.264 3.515 0.733 1.00 0.00 C ATOM 647 CG GLU A 44 -12.380 2.858 2.098 1.00 0.00 C ATOM 648 CD GLU A 44 -13.780 2.352 2.385 1.00 0.00 C ATOM 649 OE1 GLU A 44 -14.359 1.681 1.505 1.00 0.00 O ATOM 650 OE2 GLU A 44 -14.297 2.627 3.488 1.00 0.00 O ATOM 0 H GLU A 44 -11.579 4.445 -1.458 1.00 0.00 H new ATOM 0 HA GLU A 44 -10.972 5.162 1.244 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -13.121 4.171 0.581 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -12.312 2.745 -0.037 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -11.678 2.026 2.158 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -12.092 3.574 2.867 1.00 0.00 H new ATOM 657 N THR A 45 -9.592 2.387 0.068 1.00 0.00 N ATOM 658 CA THR A 45 -8.484 1.458 0.271 1.00 0.00 C ATOM 659 C THR A 45 -7.143 2.116 -0.036 1.00 0.00 C ATOM 660 O THR A 45 -6.142 1.840 0.620 1.00 0.00 O ATOM 661 CB THR A 45 -8.668 0.217 -0.604 1.00 0.00 C ATOM 662 OG1 THR A 45 -10.026 0.066 -0.978 1.00 0.00 O ATOM 663 CG2 THR A 45 -8.231 -1.063 0.072 1.00 0.00 C ATOM 0 H THR A 45 -10.203 2.151 -0.714 1.00 0.00 H new ATOM 0 HA THR A 45 -8.484 1.163 1.320 1.00 0.00 H new ATOM 0 HB THR A 45 -8.034 0.381 -1.475 1.00 0.00 H new ATOM 0 HG1 THR A 45 -10.124 -0.732 -1.539 1.00 0.00 H new ATOM 0 HG21 THR A 45 -8.389 -1.904 -0.604 1.00 0.00 H new ATOM 0 HG22 THR A 45 -7.174 -0.997 0.328 1.00 0.00 H new ATOM 0 HG23 THR A 45 -8.815 -1.213 0.980 1.00 0.00 H new ATOM 671 N SER A 46 -7.124 2.991 -1.031 1.00 0.00 N ATOM 672 CA SER A 46 -5.897 3.684 -1.396 1.00 0.00 C ATOM 673 C SER A 46 -5.348 4.445 -0.197 1.00 0.00 C ATOM 674 O SER A 46 -4.138 4.500 0.014 1.00 0.00 O ATOM 675 CB SER A 46 -6.150 4.647 -2.558 1.00 0.00 C ATOM 676 OG SER A 46 -6.895 5.774 -2.133 1.00 0.00 O ATOM 0 H SER A 46 -7.937 3.237 -1.596 1.00 0.00 H new ATOM 0 HA SER A 46 -5.162 2.943 -1.712 1.00 0.00 H new ATOM 0 HB2 SER A 46 -5.198 4.973 -2.978 1.00 0.00 H new ATOM 0 HB3 SER A 46 -6.688 4.130 -3.352 1.00 0.00 H new ATOM 0 HG SER A 46 -6.321 6.568 -2.142 1.00 0.00 H new ATOM 682 N LYS A 47 -6.254 5.014 0.593 1.00 0.00 N ATOM 683 CA LYS A 47 -5.881 5.764 1.787 1.00 0.00 C ATOM 684 C LYS A 47 -5.152 4.875 2.790 1.00 0.00 C ATOM 685 O LYS A 47 -4.045 5.190 3.226 1.00 0.00 O ATOM 686 CB LYS A 47 -7.133 6.366 2.435 1.00 0.00 C ATOM 687 CG LYS A 47 -6.876 7.046 3.771 1.00 0.00 C ATOM 688 CD LYS A 47 -6.599 8.529 3.597 1.00 0.00 C ATOM 689 CE LYS A 47 -7.131 9.335 4.770 1.00 0.00 C ATOM 690 NZ LYS A 47 -6.671 10.750 4.726 1.00 0.00 N ATOM 0 H LYS A 47 -7.259 4.969 0.425 1.00 0.00 H new ATOM 0 HA LYS A 47 -5.204 6.565 1.490 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -7.571 7.091 1.749 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -7.871 5.576 2.578 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -7.740 6.910 4.422 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -6.028 6.572 4.264 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.525 8.691 3.500 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -7.059 8.881 2.674 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -8.221 9.307 4.765 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -6.805 8.876 5.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -7.056 11.266 5.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -5.632 10.778 4.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -7.004 11.196 3.847 1.00 0.00 H new ATOM 704 N LEU A 48 -5.794 3.780 3.180 1.00 0.00 N ATOM 705 CA LEU A 48 -5.212 2.865 4.155 1.00 0.00 C ATOM 706 C LEU A 48 -3.959 2.189 3.602 1.00 0.00 C ATOM 707 O LEU A 48 -3.044 1.854 4.355 1.00 0.00 O ATOM 708 CB LEU A 48 -6.241 1.813 4.582 1.00 0.00 C ATOM 709 CG LEU A 48 -6.441 0.650 3.607 1.00 0.00 C ATOM 710 CD1 LEU A 48 -5.335 -0.381 3.766 1.00 0.00 C ATOM 711 CD2 LEU A 48 -7.803 0.008 3.818 1.00 0.00 C ATOM 0 H LEU A 48 -6.714 3.505 2.838 1.00 0.00 H new ATOM 0 HA LEU A 48 -4.921 3.448 5.029 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -5.939 1.407 5.547 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -7.200 2.308 4.730 1.00 0.00 H new ATOM 0 HG LEU A 48 -6.398 1.043 2.591 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.496 -1.199 3.064 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -4.371 0.086 3.564 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -5.344 -0.770 4.784 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -7.929 -0.817 3.117 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -7.873 -0.369 4.838 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -8.584 0.749 3.650 1.00 0.00 H new ATOM 723 N ILE A 49 -3.921 1.985 2.288 1.00 0.00 N ATOM 724 CA ILE A 49 -2.779 1.333 1.653 1.00 0.00 C ATOM 725 C ILE A 49 -1.525 2.208 1.718 1.00 0.00 C ATOM 726 O ILE A 49 -0.536 1.833 2.345 1.00 0.00 O ATOM 727 CB ILE A 49 -3.085 0.960 0.184 1.00 0.00 C ATOM 728 CG1 ILE A 49 -4.195 -0.092 0.132 1.00 0.00 C ATOM 729 CG2 ILE A 49 -1.840 0.438 -0.525 1.00 0.00 C ATOM 730 CD1 ILE A 49 -4.970 -0.090 -1.166 1.00 0.00 C ATOM 0 H ILE A 49 -4.663 2.260 1.645 1.00 0.00 H new ATOM 0 HA ILE A 49 -2.589 0.416 2.211 1.00 0.00 H new ATOM 0 HB ILE A 49 -3.415 1.862 -0.332 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -3.756 -1.079 0.282 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -4.885 0.079 0.958 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -2.088 0.184 -1.556 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -1.067 1.207 -0.516 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -1.474 -0.451 -0.011 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -5.740 -0.861 -1.131 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -5.438 0.884 -1.309 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -4.292 -0.292 -1.995 1.00 0.00 H new ATOM 742 N TYR A 50 -1.557 3.366 1.061 1.00 0.00 N ATOM 743 CA TYR A 50 -0.394 4.251 1.051 1.00 0.00 C ATOM 744 C TYR A 50 0.075 4.523 2.481 1.00 0.00 C ATOM 745 O TYR A 50 1.274 4.567 2.756 1.00 0.00 O ATOM 746 CB TYR A 50 -0.699 5.560 0.295 1.00 0.00 C ATOM 747 CG TYR A 50 -1.224 6.698 1.150 1.00 0.00 C ATOM 748 CD1 TYR A 50 -2.531 6.705 1.613 1.00 0.00 C ATOM 749 CD2 TYR A 50 -0.407 7.773 1.478 1.00 0.00 C ATOM 750 CE1 TYR A 50 -3.010 7.745 2.386 1.00 0.00 C ATOM 751 CE2 TYR A 50 -0.877 8.817 2.251 1.00 0.00 C ATOM 752 CZ TYR A 50 -2.179 8.798 2.703 1.00 0.00 C ATOM 753 OH TYR A 50 -2.652 9.837 3.472 1.00 0.00 O ATOM 0 H TYR A 50 -2.362 3.709 0.537 1.00 0.00 H new ATOM 0 HA TYR A 50 0.417 3.754 0.518 1.00 0.00 H new ATOM 0 HB2 TYR A 50 0.212 5.893 -0.203 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -1.430 5.347 -0.485 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -3.186 5.883 1.365 1.00 0.00 H new ATOM 0 HD2 TYR A 50 0.613 7.793 1.123 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -4.030 7.733 2.740 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -0.228 9.644 2.500 1.00 0.00 H new ATOM 0 HH TYR A 50 -2.970 10.557 2.889 1.00 0.00 H new ATOM 763 N ASP A 51 -0.885 4.679 3.388 1.00 0.00 N ATOM 764 CA ASP A 51 -0.580 4.914 4.792 1.00 0.00 C ATOM 765 C ASP A 51 0.307 3.802 5.344 1.00 0.00 C ATOM 766 O ASP A 51 1.156 4.042 6.202 1.00 0.00 O ATOM 767 CB ASP A 51 -1.871 5.008 5.607 1.00 0.00 C ATOM 768 CG ASP A 51 -2.271 6.442 5.892 1.00 0.00 C ATOM 769 OD1 ASP A 51 -2.057 7.304 5.014 1.00 0.00 O ATOM 770 OD2 ASP A 51 -2.801 6.704 6.993 1.00 0.00 O ATOM 0 H ASP A 51 -1.882 4.647 3.173 1.00 0.00 H new ATOM 0 HA ASP A 51 -0.042 5.859 4.872 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -2.676 4.510 5.067 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -1.742 4.475 6.549 1.00 0.00 H new ATOM 775 N PHE A 52 0.108 2.586 4.841 1.00 0.00 N ATOM 776 CA PHE A 52 0.905 1.446 5.276 1.00 0.00 C ATOM 777 C PHE A 52 2.365 1.641 4.884 1.00 0.00 C ATOM 778 O PHE A 52 3.273 1.328 5.652 1.00 0.00 O ATOM 779 CB PHE A 52 0.365 0.148 4.669 1.00 0.00 C ATOM 780 CG PHE A 52 1.227 -1.051 4.941 1.00 0.00 C ATOM 781 CD1 PHE A 52 2.251 -1.394 4.073 1.00 0.00 C ATOM 782 CD2 PHE A 52 1.011 -1.837 6.062 1.00 0.00 C ATOM 783 CE1 PHE A 52 3.045 -2.498 4.319 1.00 0.00 C ATOM 784 CE2 PHE A 52 1.802 -2.942 6.313 1.00 0.00 C ATOM 785 CZ PHE A 52 2.820 -3.273 5.440 1.00 0.00 C ATOM 0 H PHE A 52 -0.595 2.367 4.135 1.00 0.00 H new ATOM 0 HA PHE A 52 0.838 1.375 6.362 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -0.635 -0.038 5.062 1.00 0.00 H new ATOM 0 HB3 PHE A 52 0.265 0.276 3.591 1.00 0.00 H new ATOM 0 HD1 PHE A 52 2.431 -0.792 3.195 1.00 0.00 H new ATOM 0 HD2 PHE A 52 0.216 -1.583 6.747 1.00 0.00 H new ATOM 0 HE1 PHE A 52 3.841 -2.755 3.635 1.00 0.00 H new ATOM 0 HE2 PHE A 52 1.624 -3.546 7.191 1.00 0.00 H new ATOM 0 HZ PHE A 52 3.439 -4.136 5.634 1.00 0.00 H new ATOM 795 N ILE A 53 2.583 2.180 3.688 1.00 0.00 N ATOM 796 CA ILE A 53 3.932 2.449 3.212 1.00 0.00 C ATOM 797 C ILE A 53 4.661 3.368 4.185 1.00 0.00 C ATOM 798 O ILE A 53 5.882 3.302 4.326 1.00 0.00 O ATOM 799 CB ILE A 53 3.920 3.094 1.812 1.00 0.00 C ATOM 800 CG1 ILE A 53 3.219 2.170 0.812 1.00 0.00 C ATOM 801 CG2 ILE A 53 5.338 3.406 1.354 1.00 0.00 C ATOM 802 CD1 ILE A 53 3.335 2.629 -0.625 1.00 0.00 C ATOM 0 H ILE A 53 1.844 2.438 3.034 1.00 0.00 H new ATOM 0 HA ILE A 53 4.453 1.494 3.147 1.00 0.00 H new ATOM 0 HB ILE A 53 3.367 4.032 1.864 1.00 0.00 H new ATOM 0 HG12 ILE A 53 3.640 1.168 0.899 1.00 0.00 H new ATOM 0 HG13 ILE A 53 2.164 2.096 1.077 1.00 0.00 H new ATOM 0 HG21 ILE A 53 5.309 3.861 0.364 1.00 0.00 H new ATOM 0 HG22 ILE A 53 5.804 4.097 2.057 1.00 0.00 H new ATOM 0 HG23 ILE A 53 5.918 2.484 1.313 1.00 0.00 H new ATOM 0 HD11 ILE A 53 2.815 1.925 -1.275 1.00 0.00 H new ATOM 0 HD12 ILE A 53 2.888 3.618 -0.728 1.00 0.00 H new ATOM 0 HD13 ILE A 53 4.386 2.675 -0.908 1.00 0.00 H new ATOM 814 N GLU A 54 3.896 4.219 4.862 1.00 0.00 N ATOM 815 CA GLU A 54 4.459 5.138 5.842 1.00 0.00 C ATOM 816 C GLU A 54 4.975 4.373 7.053 1.00 0.00 C ATOM 817 O GLU A 54 6.001 4.727 7.634 1.00 0.00 O ATOM 818 CB GLU A 54 3.408 6.162 6.276 1.00 0.00 C ATOM 819 CG GLU A 54 3.844 7.604 6.074 1.00 0.00 C ATOM 820 CD GLU A 54 2.958 8.591 6.806 1.00 0.00 C ATOM 821 OE1 GLU A 54 1.728 8.559 6.591 1.00 0.00 O ATOM 822 OE2 GLU A 54 3.494 9.399 7.594 1.00 0.00 O ATOM 0 H GLU A 54 2.885 4.290 4.749 1.00 0.00 H new ATOM 0 HA GLU A 54 5.294 5.666 5.380 1.00 0.00 H new ATOM 0 HB2 GLU A 54 2.489 5.987 5.716 1.00 0.00 H new ATOM 0 HB3 GLU A 54 3.174 6.006 7.329 1.00 0.00 H new ATOM 0 HG2 GLU A 54 4.872 7.720 6.418 1.00 0.00 H new ATOM 0 HG3 GLU A 54 3.836 7.836 5.009 1.00 0.00 H new ATOM 829 N ASP A 55 4.262 3.312 7.421 1.00 0.00 N ATOM 830 CA ASP A 55 4.659 2.483 8.552 1.00 0.00 C ATOM 831 C ASP A 55 5.884 1.640 8.196 1.00 0.00 C ATOM 832 O ASP A 55 6.656 1.247 9.070 1.00 0.00 O ATOM 833 CB ASP A 55 3.489 1.590 9.001 1.00 0.00 C ATOM 834 CG ASP A 55 3.307 0.352 8.140 1.00 0.00 C ATOM 835 OD1 ASP A 55 4.247 -0.467 8.071 1.00 0.00 O ATOM 836 OD2 ASP A 55 2.220 0.196 7.546 1.00 0.00 O ATOM 0 H ASP A 55 3.408 3.008 6.953 1.00 0.00 H new ATOM 0 HA ASP A 55 4.927 3.135 9.383 1.00 0.00 H new ATOM 0 HB2 ASP A 55 3.652 1.284 10.034 1.00 0.00 H new ATOM 0 HB3 ASP A 55 2.569 2.174 8.983 1.00 0.00 H new ATOM 841 N GLN A 56 6.059 1.380 6.902 1.00 0.00 N ATOM 842 CA GLN A 56 7.192 0.596 6.422 1.00 0.00 C ATOM 843 C GLN A 56 8.420 1.476 6.184 1.00 0.00 C ATOM 844 O GLN A 56 9.392 1.038 5.568 1.00 0.00 O ATOM 845 CB GLN A 56 6.821 -0.125 5.126 1.00 0.00 C ATOM 846 CG GLN A 56 5.713 -1.153 5.294 1.00 0.00 C ATOM 847 CD GLN A 56 5.975 -2.117 6.434 1.00 0.00 C ATOM 848 OE1 GLN A 56 5.050 -2.551 7.121 1.00 0.00 O ATOM 849 NE2 GLN A 56 7.241 -2.463 6.640 1.00 0.00 N ATOM 0 H GLN A 56 5.429 1.702 6.167 1.00 0.00 H new ATOM 0 HA GLN A 56 7.439 -0.136 7.191 1.00 0.00 H new ATOM 0 HB2 GLN A 56 6.511 0.613 4.386 1.00 0.00 H new ATOM 0 HB3 GLN A 56 7.707 -0.621 4.730 1.00 0.00 H new ATOM 0 HG2 GLN A 56 4.769 -0.638 5.470 1.00 0.00 H new ATOM 0 HG3 GLN A 56 5.601 -1.715 4.367 1.00 0.00 H new ATOM 0 HE21 GLN A 56 7.977 -2.080 6.047 1.00 0.00 H new ATOM 0 HE22 GLN A 56 7.477 -3.112 7.391 1.00 0.00 H new ATOM 858 N GLY A 57 8.374 2.716 6.665 1.00 0.00 N ATOM 859 CA GLY A 57 9.491 3.621 6.480 1.00 0.00 C ATOM 860 C GLY A 57 9.307 4.536 5.285 1.00 0.00 C ATOM 861 O GLY A 57 10.271 5.122 4.791 1.00 0.00 O ATOM 0 H GLY A 57 7.584 3.108 7.178 1.00 0.00 H new ATOM 0 HA2 GLY A 57 9.618 4.224 7.379 1.00 0.00 H new ATOM 0 HA3 GLY A 57 10.406 3.042 6.353 1.00 0.00 H new ATOM 865 N GLY A 58 8.068 4.658 4.817 1.00 0.00 N ATOM 866 CA GLY A 58 7.786 5.514 3.680 1.00 0.00 C ATOM 867 C GLY A 58 8.062 4.834 2.353 1.00 0.00 C ATOM 868 O GLY A 58 8.699 3.782 2.306 1.00 0.00 O ATOM 0 H GLY A 58 7.255 4.179 5.205 1.00 0.00 H new ATOM 0 HA2 GLY A 58 6.742 5.824 3.714 1.00 0.00 H new ATOM 0 HA3 GLY A 58 8.390 6.418 3.753 1.00 0.00 H new ATOM 872 N LEU A 59 7.580 5.440 1.273 1.00 0.00 N ATOM 873 CA LEU A 59 7.775 4.895 -0.065 1.00 0.00 C ATOM 874 C LEU A 59 9.238 4.532 -0.303 1.00 0.00 C ATOM 875 O LEU A 59 9.542 3.535 -0.958 1.00 0.00 O ATOM 876 CB LEU A 59 7.310 5.905 -1.116 1.00 0.00 C ATOM 877 CG LEU A 59 7.694 5.567 -2.557 1.00 0.00 C ATOM 878 CD1 LEU A 59 6.931 4.344 -3.037 1.00 0.00 C ATOM 879 CD2 LEU A 59 7.430 6.752 -3.472 1.00 0.00 C ATOM 0 H LEU A 59 7.050 6.311 1.299 1.00 0.00 H new ATOM 0 HA LEU A 59 7.180 3.986 -0.151 1.00 0.00 H new ATOM 0 HB2 LEU A 59 6.225 5.993 -1.057 1.00 0.00 H new ATOM 0 HB3 LEU A 59 7.724 6.882 -0.866 1.00 0.00 H new ATOM 0 HG LEU A 59 8.760 5.342 -2.585 1.00 0.00 H new ATOM 0 HD11 LEU A 59 7.216 4.117 -4.064 1.00 0.00 H new ATOM 0 HD12 LEU A 59 7.168 3.493 -2.398 1.00 0.00 H new ATOM 0 HD13 LEU A 59 5.860 4.543 -2.993 1.00 0.00 H new ATOM 0 HD21 LEU A 59 7.709 6.493 -4.493 1.00 0.00 H new ATOM 0 HD22 LEU A 59 6.371 7.008 -3.439 1.00 0.00 H new ATOM 0 HD23 LEU A 59 8.020 7.606 -3.140 1.00 0.00 H new ATOM 891 N GLU A 60 10.140 5.351 0.228 1.00 0.00 N ATOM 892 CA GLU A 60 11.571 5.122 0.067 1.00 0.00 C ATOM 893 C GLU A 60 12.009 3.846 0.779 1.00 0.00 C ATOM 894 O GLU A 60 12.907 3.142 0.316 1.00 0.00 O ATOM 895 CB GLU A 60 12.361 6.316 0.608 1.00 0.00 C ATOM 896 CG GLU A 60 12.285 7.549 -0.277 1.00 0.00 C ATOM 897 CD GLU A 60 12.777 8.801 0.423 1.00 0.00 C ATOM 898 OE1 GLU A 60 12.328 9.061 1.559 1.00 0.00 O ATOM 899 OE2 GLU A 60 13.611 9.521 -0.165 1.00 0.00 O ATOM 0 H GLU A 60 9.905 6.180 0.774 1.00 0.00 H new ATOM 0 HA GLU A 60 11.775 5.007 -0.998 1.00 0.00 H new ATOM 0 HB2 GLU A 60 11.987 6.568 1.600 1.00 0.00 H new ATOM 0 HB3 GLU A 60 13.405 6.027 0.725 1.00 0.00 H new ATOM 0 HG2 GLU A 60 12.878 7.383 -1.176 1.00 0.00 H new ATOM 0 HG3 GLU A 60 11.254 7.698 -0.598 1.00 0.00 H new ATOM 906 N ALA A 61 11.374 3.555 1.911 1.00 0.00 N ATOM 907 CA ALA A 61 11.706 2.368 2.691 1.00 0.00 C ATOM 908 C ALA A 61 11.209 1.099 2.006 1.00 0.00 C ATOM 909 O ALA A 61 11.858 0.054 2.070 1.00 0.00 O ATOM 910 CB ALA A 61 11.122 2.476 4.091 1.00 0.00 C ATOM 0 H ALA A 61 10.627 4.125 2.308 1.00 0.00 H new ATOM 0 HA ALA A 61 12.792 2.307 2.764 1.00 0.00 H new ATOM 0 HB1 ALA A 61 11.378 1.583 4.662 1.00 0.00 H new ATOM 0 HB2 ALA A 61 11.531 3.355 4.589 1.00 0.00 H new ATOM 0 HB3 ALA A 61 10.038 2.567 4.027 1.00 0.00 H new ATOM 916 N VAL A 62 10.056 1.193 1.353 1.00 0.00 N ATOM 917 CA VAL A 62 9.478 0.048 0.660 1.00 0.00 C ATOM 918 C VAL A 62 10.353 -0.369 -0.516 1.00 0.00 C ATOM 919 O VAL A 62 10.676 -1.545 -0.678 1.00 0.00 O ATOM 920 CB VAL A 62 8.054 0.351 0.162 1.00 0.00 C ATOM 921 CG1 VAL A 62 7.386 -0.915 -0.352 1.00 0.00 C ATOM 922 CG2 VAL A 62 7.233 0.983 1.276 1.00 0.00 C ATOM 0 H VAL A 62 9.504 2.048 1.289 1.00 0.00 H new ATOM 0 HA VAL A 62 9.426 -0.771 1.377 1.00 0.00 H new ATOM 0 HB VAL A 62 8.116 1.058 -0.665 1.00 0.00 H new ATOM 0 HG11 VAL A 62 6.380 -0.680 -0.700 1.00 0.00 H new ATOM 0 HG12 VAL A 62 7.969 -1.325 -1.177 1.00 0.00 H new ATOM 0 HG13 VAL A 62 7.330 -1.649 0.452 1.00 0.00 H new ATOM 0 HG21 VAL A 62 6.227 1.193 0.912 1.00 0.00 H new ATOM 0 HG22 VAL A 62 7.177 0.297 2.121 1.00 0.00 H new ATOM 0 HG23 VAL A 62 7.705 1.912 1.594 1.00 0.00 H new ATOM 932 N ARG A 63 10.742 0.600 -1.335 1.00 0.00 N ATOM 933 CA ARG A 63 11.625 0.327 -2.459 1.00 0.00 C ATOM 934 C ARG A 63 12.882 -0.391 -1.972 1.00 0.00 C ATOM 935 O ARG A 63 13.320 -1.379 -2.561 1.00 0.00 O ATOM 936 CB ARG A 63 12.009 1.629 -3.167 1.00 0.00 C ATOM 937 CG ARG A 63 10.819 2.412 -3.702 1.00 0.00 C ATOM 938 CD ARG A 63 11.153 3.886 -3.870 1.00 0.00 C ATOM 939 NE ARG A 63 11.690 4.178 -5.196 1.00 0.00 N ATOM 940 CZ ARG A 63 11.779 5.405 -5.700 1.00 0.00 C ATOM 941 NH1 ARG A 63 11.367 6.446 -4.989 1.00 0.00 N ATOM 942 NH2 ARG A 63 12.280 5.592 -6.913 1.00 0.00 N ATOM 0 H ARG A 63 10.461 1.576 -1.242 1.00 0.00 H new ATOM 0 HA ARG A 63 11.099 -0.313 -3.167 1.00 0.00 H new ATOM 0 HB2 ARG A 63 12.564 2.259 -2.472 1.00 0.00 H new ATOM 0 HB3 ARG A 63 12.681 1.398 -3.994 1.00 0.00 H new ATOM 0 HG2 ARG A 63 10.510 1.996 -4.661 1.00 0.00 H new ATOM 0 HG3 ARG A 63 9.975 2.304 -3.021 1.00 0.00 H new ATOM 0 HD2 ARG A 63 10.256 4.482 -3.703 1.00 0.00 H new ATOM 0 HD3 ARG A 63 11.878 4.182 -3.112 1.00 0.00 H new ATOM 0 HE ARG A 63 12.015 3.398 -5.767 1.00 0.00 H new ATOM 0 HH11 ARG A 63 10.982 6.305 -4.055 1.00 0.00 H new ATOM 0 HH12 ARG A 63 11.435 7.387 -5.376 1.00 0.00 H new ATOM 0 HH21 ARG A 63 12.598 4.793 -7.462 1.00 0.00 H new ATOM 0 HH22 ARG A 63 12.347 6.534 -7.297 1.00 0.00 H new ATOM 956 N GLN A 64 13.455 0.129 -0.890 1.00 0.00 N ATOM 957 CA GLN A 64 14.664 -0.436 -0.301 1.00 0.00 C ATOM 958 C GLN A 64 14.437 -1.848 0.236 1.00 0.00 C ATOM 959 O GLN A 64 15.233 -2.751 -0.022 1.00 0.00 O ATOM 960 CB GLN A 64 15.167 0.468 0.827 1.00 0.00 C ATOM 961 CG GLN A 64 15.632 1.834 0.350 1.00 0.00 C ATOM 962 CD GLN A 64 15.550 2.890 1.434 1.00 0.00 C ATOM 963 OE1 GLN A 64 15.837 2.622 2.601 1.00 0.00 O ATOM 964 NE2 GLN A 64 15.157 4.099 1.053 1.00 0.00 N ATOM 0 H GLN A 64 13.097 0.949 -0.400 1.00 0.00 H new ATOM 0 HA GLN A 64 15.412 -0.498 -1.091 1.00 0.00 H new ATOM 0 HB2 GLN A 64 14.370 0.600 1.559 1.00 0.00 H new ATOM 0 HB3 GLN A 64 15.991 -0.029 1.339 1.00 0.00 H new ATOM 0 HG2 GLN A 64 16.661 1.760 -0.003 1.00 0.00 H new ATOM 0 HG3 GLN A 64 15.024 2.144 -0.500 1.00 0.00 H new ATOM 0 HE21 GLN A 64 14.929 4.276 0.075 1.00 0.00 H new ATOM 0 HE22 GLN A 64 15.083 4.851 1.738 1.00 0.00 H new ATOM 973 N GLU A 65 13.369 -2.030 1.011 1.00 0.00 N ATOM 974 CA GLU A 65 13.090 -3.326 1.625 1.00 0.00 C ATOM 975 C GLU A 65 12.699 -4.371 0.582 1.00 0.00 C ATOM 976 O GLU A 65 12.803 -5.573 0.829 1.00 0.00 O ATOM 977 CB GLU A 65 11.989 -3.192 2.686 1.00 0.00 C ATOM 978 CG GLU A 65 10.581 -3.115 2.116 1.00 0.00 C ATOM 979 CD GLU A 65 9.562 -2.645 3.136 1.00 0.00 C ATOM 980 OE1 GLU A 65 9.582 -1.446 3.485 1.00 0.00 O ATOM 981 OE2 GLU A 65 8.743 -3.475 3.582 1.00 0.00 O ATOM 0 H GLU A 65 12.688 -1.302 1.227 1.00 0.00 H new ATOM 0 HA GLU A 65 14.006 -3.666 2.107 1.00 0.00 H new ATOM 0 HB2 GLU A 65 12.048 -4.043 3.365 1.00 0.00 H new ATOM 0 HB3 GLU A 65 12.178 -2.297 3.279 1.00 0.00 H new ATOM 0 HG2 GLU A 65 10.575 -2.436 1.263 1.00 0.00 H new ATOM 0 HG3 GLU A 65 10.290 -4.097 1.744 1.00 0.00 H new ATOM 988 N MET A 66 12.258 -3.912 -0.584 1.00 0.00 N ATOM 989 CA MET A 66 11.869 -4.818 -1.658 1.00 0.00 C ATOM 990 C MET A 66 13.080 -5.217 -2.493 1.00 0.00 C ATOM 991 O MET A 66 13.155 -6.334 -3.007 1.00 0.00 O ATOM 992 CB MET A 66 10.813 -4.163 -2.551 1.00 0.00 C ATOM 993 CG MET A 66 9.390 -4.359 -2.056 1.00 0.00 C ATOM 994 SD MET A 66 8.951 -6.099 -1.877 1.00 0.00 S ATOM 995 CE MET A 66 7.283 -6.096 -2.531 1.00 0.00 C ATOM 0 H MET A 66 12.161 -2.922 -0.809 1.00 0.00 H new ATOM 0 HA MET A 66 11.446 -5.716 -1.208 1.00 0.00 H new ATOM 0 HB2 MET A 66 11.020 -3.095 -2.621 1.00 0.00 H new ATOM 0 HB3 MET A 66 10.898 -4.571 -3.558 1.00 0.00 H new ATOM 0 HG2 MET A 66 9.271 -3.858 -1.096 1.00 0.00 H new ATOM 0 HG3 MET A 66 8.699 -3.883 -2.752 1.00 0.00 H new ATOM 0 HE1 MET A 66 6.627 -6.645 -1.856 1.00 0.00 H new ATOM 0 HE2 MET A 66 6.930 -5.069 -2.624 1.00 0.00 H new ATOM 0 HE3 MET A 66 7.276 -6.572 -3.511 1.00 0.00 H new ATOM 1200 N VAL A 82 4.740 -8.220 3.119 1.00 0.00 N ATOM 1201 CA VAL A 82 3.508 -8.566 2.418 1.00 0.00 C ATOM 1202 C VAL A 82 2.460 -9.106 3.384 1.00 0.00 C ATOM 1203 O VAL A 82 1.260 -8.938 3.171 1.00 0.00 O ATOM 1204 CB VAL A 82 3.758 -9.611 1.315 1.00 0.00 C ATOM 1205 CG1 VAL A 82 2.550 -9.718 0.399 1.00 0.00 C ATOM 1206 CG2 VAL A 82 5.010 -9.265 0.523 1.00 0.00 C ATOM 0 HA VAL A 82 3.140 -7.648 1.959 1.00 0.00 H new ATOM 0 HB VAL A 82 3.914 -10.581 1.787 1.00 0.00 H new ATOM 0 HG11 VAL A 82 2.745 -10.461 -0.374 1.00 0.00 H new ATOM 0 HG12 VAL A 82 1.678 -10.019 0.980 1.00 0.00 H new ATOM 0 HG13 VAL A 82 2.360 -8.751 -0.067 1.00 0.00 H new ATOM 0 HG21 VAL A 82 5.170 -10.015 -0.251 1.00 0.00 H new ATOM 0 HG22 VAL A 82 4.889 -8.286 0.060 1.00 0.00 H new ATOM 0 HG23 VAL A 82 5.870 -9.246 1.192 1.00 0.00 H new ATOM 1216 N GLY A 83 2.922 -9.756 4.447 1.00 0.00 N ATOM 1217 CA GLY A 83 2.009 -10.309 5.429 1.00 0.00 C ATOM 1218 C GLY A 83 1.310 -9.233 6.235 1.00 0.00 C ATOM 1219 O GLY A 83 0.113 -9.330 6.507 1.00 0.00 O ATOM 0 H GLY A 83 3.911 -9.909 4.645 1.00 0.00 H new ATOM 0 HA2 GLY A 83 1.264 -10.923 4.923 1.00 0.00 H new ATOM 0 HA3 GLY A 83 2.559 -10.966 6.103 1.00 0.00 H new ATOM 1223 N ALA A 84 2.058 -8.201 6.614 1.00 0.00 N ATOM 1224 CA ALA A 84 1.500 -7.097 7.384 1.00 0.00 C ATOM 1225 C ALA A 84 0.445 -6.351 6.575 1.00 0.00 C ATOM 1226 O ALA A 84 -0.636 -6.044 7.078 1.00 0.00 O ATOM 1227 CB ALA A 84 2.603 -6.149 7.825 1.00 0.00 C ATOM 0 H ALA A 84 3.051 -8.107 6.400 1.00 0.00 H new ATOM 0 HA ALA A 84 1.019 -7.507 8.272 1.00 0.00 H new ATOM 0 HB1 ALA A 84 2.171 -5.330 8.399 1.00 0.00 H new ATOM 0 HB2 ALA A 84 3.320 -6.688 8.445 1.00 0.00 H new ATOM 0 HB3 ALA A 84 3.111 -5.749 6.948 1.00 0.00 H new ATOM 1233 N LEU A 85 0.766 -6.066 5.316 1.00 0.00 N ATOM 1234 CA LEU A 85 -0.160 -5.369 4.432 1.00 0.00 C ATOM 1235 C LEU A 85 -1.438 -6.179 4.253 1.00 0.00 C ATOM 1236 O LEU A 85 -2.542 -5.640 4.327 1.00 0.00 O ATOM 1237 CB LEU A 85 0.493 -5.113 3.072 1.00 0.00 C ATOM 1238 CG LEU A 85 -0.441 -4.540 2.002 1.00 0.00 C ATOM 1239 CD1 LEU A 85 -1.244 -3.376 2.562 1.00 0.00 C ATOM 1240 CD2 LEU A 85 0.354 -4.103 0.781 1.00 0.00 C ATOM 0 H LEU A 85 1.659 -6.307 4.887 1.00 0.00 H new ATOM 0 HA LEU A 85 -0.414 -4.411 4.886 1.00 0.00 H new ATOM 0 HB2 LEU A 85 1.327 -4.425 3.210 1.00 0.00 H new ATOM 0 HB3 LEU A 85 0.910 -6.050 2.704 1.00 0.00 H new ATOM 0 HG LEU A 85 -1.137 -5.321 1.698 1.00 0.00 H new ATOM 0 HD11 LEU A 85 -1.902 -2.982 1.787 1.00 0.00 H new ATOM 0 HD12 LEU A 85 -1.842 -3.719 3.406 1.00 0.00 H new ATOM 0 HD13 LEU A 85 -0.564 -2.591 2.894 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -0.325 -3.698 0.030 1.00 0.00 H new ATOM 0 HD22 LEU A 85 1.073 -3.337 1.070 1.00 0.00 H new ATOM 0 HD23 LEU A 85 0.884 -4.960 0.366 1.00 0.00 H new ATOM 1252 N MET A 86 -1.280 -7.480 4.031 1.00 0.00 N ATOM 1253 CA MET A 86 -2.422 -8.369 3.866 1.00 0.00 C ATOM 1254 C MET A 86 -3.376 -8.231 5.045 1.00 0.00 C ATOM 1255 O MET A 86 -4.593 -8.179 4.872 1.00 0.00 O ATOM 1256 CB MET A 86 -1.955 -9.821 3.742 1.00 0.00 C ATOM 1257 CG MET A 86 -1.651 -10.243 2.314 1.00 0.00 C ATOM 1258 SD MET A 86 -2.549 -11.727 1.822 1.00 0.00 S ATOM 1259 CE MET A 86 -1.194 -12.856 1.511 1.00 0.00 C ATOM 0 H MET A 86 -0.373 -7.941 3.961 1.00 0.00 H new ATOM 0 HA MET A 86 -2.946 -8.088 2.953 1.00 0.00 H new ATOM 0 HB2 MET A 86 -1.062 -9.960 4.351 1.00 0.00 H new ATOM 0 HB3 MET A 86 -2.724 -10.477 4.150 1.00 0.00 H new ATOM 0 HG2 MET A 86 -1.905 -9.428 1.636 1.00 0.00 H new ATOM 0 HG3 MET A 86 -0.580 -10.420 2.212 1.00 0.00 H new ATOM 0 HE1 MET A 86 -1.590 -13.822 1.197 1.00 0.00 H new ATOM 0 HE2 MET A 86 -0.557 -12.452 0.725 1.00 0.00 H new ATOM 0 HE3 MET A 86 -0.610 -12.983 2.422 1.00 0.00 H new ATOM 1269 N HIS A 87 -2.809 -8.161 6.245 1.00 0.00 N ATOM 1270 CA HIS A 87 -3.600 -8.011 7.457 1.00 0.00 C ATOM 1271 C HIS A 87 -4.355 -6.689 7.442 1.00 0.00 C ATOM 1272 O HIS A 87 -5.489 -6.603 7.913 1.00 0.00 O ATOM 1273 CB HIS A 87 -2.692 -8.082 8.684 1.00 0.00 C ATOM 1274 CG HIS A 87 -3.027 -9.206 9.614 1.00 0.00 C ATOM 1275 ND1 HIS A 87 -3.273 -9.022 10.959 1.00 0.00 N ATOM 1276 CD2 HIS A 87 -3.156 -10.535 9.388 1.00 0.00 C ATOM 1277 CE1 HIS A 87 -3.538 -10.189 11.519 1.00 0.00 C ATOM 1278 NE2 HIS A 87 -3.474 -11.122 10.588 1.00 0.00 N ATOM 0 H HIS A 87 -1.802 -8.206 6.402 1.00 0.00 H new ATOM 0 HA HIS A 87 -4.325 -8.823 7.502 1.00 0.00 H new ATOM 0 HB2 HIS A 87 -1.658 -8.190 8.355 1.00 0.00 H new ATOM 0 HB3 HIS A 87 -2.757 -7.140 9.228 1.00 0.00 H new ATOM 0 HD2 HIS A 87 -3.032 -11.039 8.441 1.00 0.00 H new ATOM 0 HE1 HIS A 87 -3.768 -10.352 12.562 1.00 0.00 H new ATOM 0 HE2 HIS A 87 -3.635 -12.118 10.736 1.00 0.00 H new ATOM 1287 N VAL A 88 -3.719 -5.661 6.890 1.00 0.00 N ATOM 1288 CA VAL A 88 -4.333 -4.344 6.797 1.00 0.00 C ATOM 1289 C VAL A 88 -5.538 -4.374 5.863 1.00 0.00 C ATOM 1290 O VAL A 88 -6.562 -3.746 6.133 1.00 0.00 O ATOM 1291 CB VAL A 88 -3.332 -3.288 6.292 1.00 0.00 C ATOM 1292 CG1 VAL A 88 -3.996 -1.924 6.197 1.00 0.00 C ATOM 1293 CG2 VAL A 88 -2.110 -3.232 7.196 1.00 0.00 C ATOM 0 H VAL A 88 -2.778 -5.716 6.500 1.00 0.00 H new ATOM 0 HA VAL A 88 -4.656 -4.071 7.802 1.00 0.00 H new ATOM 0 HB VAL A 88 -3.003 -3.577 5.294 1.00 0.00 H new ATOM 0 HG11 VAL A 88 -3.273 -1.191 5.839 1.00 0.00 H new ATOM 0 HG12 VAL A 88 -4.835 -1.975 5.503 1.00 0.00 H new ATOM 0 HG13 VAL A 88 -4.357 -1.626 7.181 1.00 0.00 H new ATOM 0 HG21 VAL A 88 -1.415 -2.480 6.822 1.00 0.00 H new ATOM 0 HG22 VAL A 88 -2.418 -2.970 8.208 1.00 0.00 H new ATOM 0 HG23 VAL A 88 -1.620 -4.206 7.206 1.00 0.00 H new ATOM 1303 N MET A 89 -5.404 -5.103 4.761 1.00 0.00 N ATOM 1304 CA MET A 89 -6.481 -5.219 3.786 1.00 0.00 C ATOM 1305 C MET A 89 -7.705 -5.871 4.413 1.00 0.00 C ATOM 1306 O MET A 89 -8.840 -5.479 4.144 1.00 0.00 O ATOM 1307 CB MET A 89 -6.020 -6.037 2.579 1.00 0.00 C ATOM 1308 CG MET A 89 -4.760 -5.496 1.925 1.00 0.00 C ATOM 1309 SD MET A 89 -4.900 -3.752 1.492 1.00 0.00 S ATOM 1310 CE MET A 89 -6.521 -3.724 0.730 1.00 0.00 C ATOM 0 H MET A 89 -4.560 -5.623 4.521 1.00 0.00 H new ATOM 0 HA MET A 89 -6.749 -4.216 3.455 1.00 0.00 H new ATOM 0 HB2 MET A 89 -5.844 -7.066 2.893 1.00 0.00 H new ATOM 0 HB3 MET A 89 -6.821 -6.062 1.840 1.00 0.00 H new ATOM 0 HG2 MET A 89 -3.916 -5.632 2.602 1.00 0.00 H new ATOM 0 HG3 MET A 89 -4.544 -6.074 1.026 1.00 0.00 H new ATOM 0 HE1 MET A 89 -6.485 -3.126 -0.181 1.00 0.00 H new ATOM 0 HE2 MET A 89 -6.825 -4.741 0.485 1.00 0.00 H new ATOM 0 HE3 MET A 89 -7.241 -3.287 1.422 1.00 0.00 H new