USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 277 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 20 SER OG : rot -118:sc= 0.925 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl -170:sc= -7! (180deg=-7.12!) USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -3.74! C(o=-3.7!,f=-5.1!) USER MOD Single : A 29 MET CE :methyl -150:sc= 0 (180deg=-1.2) USER MOD Single : A 33 ASN : amide:sc= -0.219 K(o=-0.22,f=-1.3!) USER MOD Single : A 34 TYR OH : rot 166:sc= -0.997 USER MOD Single : A 35 ASN : amide:sc= -0.0516 K(o=-0.052,f=-0.84) USER MOD Single : A 37 ASN : amide:sc= -2.23! C(o=-2.2!,f=-9.4!) USER MOD Single : A 39 GLN : amide:sc= -0.0579 K(o=-0.058,f=-1.6!) USER MOD Single : A 44 THR OG1 : rot 6:sc= 0.477 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0.119 USER MOD Single : A 49 ASN : amide:sc= -0.0577 X(o=-0.058,f=-0.46) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ -138:sc= -0.0432 (180deg=-0.552) USER MOD Single : A 56 LYS NZ :NH3+ -97:sc=-0.00159 (180deg=-0.104) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 152 N PRO A 15 4.292 4.469 -7.931 1.00 0.00 N ATOM 153 CA PRO A 15 3.480 4.424 -6.727 1.00 0.00 C ATOM 154 C PRO A 15 4.245 3.771 -5.574 1.00 0.00 C ATOM 155 O PRO A 15 4.549 4.424 -4.577 1.00 0.00 O ATOM 156 CB PRO A 15 2.232 3.654 -7.123 1.00 0.00 C ATOM 157 CG PRO A 15 2.593 2.898 -8.392 1.00 0.00 C ATOM 158 CD PRO A 15 3.891 3.480 -8.927 1.00 0.00 C ATOM 0 HA PRO A 15 3.219 5.416 -6.358 1.00 0.00 H new ATOM 0 HB2 PRO A 15 1.929 2.968 -6.332 1.00 0.00 H new ATOM 0 HB3 PRO A 15 1.395 4.330 -7.296 1.00 0.00 H new ATOM 0 HG2 PRO A 15 2.709 1.835 -8.183 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.798 2.993 -9.132 1.00 0.00 H new ATOM 0 HD2 PRO A 15 4.651 2.708 -9.047 1.00 0.00 H new ATOM 0 HD3 PRO A 15 3.746 3.939 -9.905 1.00 0.00 H new ATOM 163 N GLU A 16 4.534 2.489 -5.748 1.00 0.00 N ATOM 164 CA GLU A 16 5.258 1.741 -4.735 1.00 0.00 C ATOM 165 C GLU A 16 6.467 2.540 -4.247 1.00 0.00 C ATOM 166 O GLU A 16 6.785 2.529 -3.059 1.00 0.00 O ATOM 167 CB GLU A 16 5.683 0.370 -5.265 1.00 0.00 C ATOM 168 CG GLU A 16 6.257 0.485 -6.679 1.00 0.00 C ATOM 169 CD GLU A 16 5.445 -0.352 -7.670 1.00 0.00 C ATOM 170 OE1 GLU A 16 4.413 0.173 -8.142 1.00 0.00 O ATOM 171 OE2 GLU A 16 5.873 -1.497 -7.931 1.00 0.00 O ATOM 0 H GLU A 16 4.280 1.950 -6.576 1.00 0.00 H new ATOM 0 HA GLU A 16 4.592 1.576 -3.888 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.428 -0.066 -4.600 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.826 -0.304 -5.270 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.255 1.529 -6.992 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.295 0.153 -6.682 1.00 0.00 H new ATOM 176 N VAL A 17 7.109 3.215 -5.189 1.00 0.00 N ATOM 177 CA VAL A 17 8.278 4.019 -4.870 1.00 0.00 C ATOM 178 C VAL A 17 7.849 5.219 -4.023 1.00 0.00 C ATOM 179 O VAL A 17 8.582 5.646 -3.132 1.00 0.00 O ATOM 180 CB VAL A 17 9.002 4.422 -6.157 1.00 0.00 C ATOM 181 CG1 VAL A 17 10.162 5.374 -5.856 1.00 0.00 C ATOM 182 CG2 VAL A 17 9.487 3.190 -6.922 1.00 0.00 C ATOM 0 H VAL A 17 6.842 3.222 -6.173 1.00 0.00 H new ATOM 0 HA VAL A 17 8.990 3.443 -4.280 1.00 0.00 H new ATOM 0 HB VAL A 17 8.291 4.950 -6.792 1.00 0.00 H new ATOM 0 HG11 VAL A 17 10.661 5.646 -6.786 1.00 0.00 H new ATOM 0 HG12 VAL A 17 9.779 6.273 -5.374 1.00 0.00 H new ATOM 0 HG13 VAL A 17 10.874 4.882 -5.193 1.00 0.00 H new ATOM 0 HG21 VAL A 17 9.998 3.505 -7.832 1.00 0.00 H new ATOM 0 HG22 VAL A 17 10.176 2.622 -6.297 1.00 0.00 H new ATOM 0 HG23 VAL A 17 8.633 2.564 -7.183 1.00 0.00 H new ATOM 192 N ARG A 18 6.666 5.728 -4.330 1.00 0.00 N ATOM 193 CA ARG A 18 6.132 6.870 -3.609 1.00 0.00 C ATOM 194 C ARG A 18 5.690 6.451 -2.206 1.00 0.00 C ATOM 195 O ARG A 18 6.103 7.052 -1.215 1.00 0.00 O ATOM 196 CB ARG A 18 4.942 7.483 -4.349 1.00 0.00 C ATOM 197 CG ARG A 18 4.645 8.893 -3.838 1.00 0.00 C ATOM 198 CD ARG A 18 3.414 9.481 -4.532 1.00 0.00 C ATOM 199 NE ARG A 18 3.780 9.976 -5.877 1.00 0.00 N ATOM 200 CZ ARG A 18 2.927 10.589 -6.709 1.00 0.00 C ATOM 201 NH1 ARG A 18 1.655 10.784 -6.340 1.00 0.00 N ATOM 202 NH2 ARG A 18 3.348 11.005 -7.912 1.00 0.00 N ATOM 0 H ARG A 18 6.061 5.370 -5.069 1.00 0.00 H new ATOM 0 HA ARG A 18 6.923 7.616 -3.538 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.152 7.517 -5.418 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.063 6.852 -4.217 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.481 8.866 -2.761 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.507 9.536 -4.013 1.00 0.00 H new ATOM 0 HD2 ARG A 18 2.636 8.723 -4.614 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.004 10.295 -3.935 1.00 0.00 H new ATOM 0 HE ARG A 18 4.741 9.842 -6.191 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.335 10.466 -5.425 1.00 0.00 H new ATOM 0 HH12 ARG A 18 1.006 11.251 -6.974 1.00 0.00 H new ATOM 0 HH21 ARG A 18 4.317 10.855 -8.193 1.00 0.00 H new ATOM 0 HH22 ARG A 18 2.699 11.472 -8.546 1.00 0.00 H new ATOM 213 N PHE A 19 4.854 5.423 -2.165 1.00 0.00 N ATOM 214 CA PHE A 19 4.351 4.917 -0.899 1.00 0.00 C ATOM 215 C PHE A 19 5.191 3.736 -0.408 1.00 0.00 C ATOM 216 O PHE A 19 4.704 2.893 0.344 1.00 0.00 O ATOM 217 CB PHE A 19 2.918 4.440 -1.145 1.00 0.00 C ATOM 218 CG PHE A 19 2.091 5.384 -2.021 1.00 0.00 C ATOM 219 CD1 PHE A 19 1.792 6.635 -1.579 1.00 0.00 C ATOM 220 CD2 PHE A 19 1.654 4.971 -3.241 1.00 0.00 C ATOM 221 CE1 PHE A 19 1.024 7.510 -2.391 1.00 0.00 C ATOM 222 CE2 PHE A 19 0.887 5.847 -4.053 1.00 0.00 C ATOM 223 CZ PHE A 19 0.587 7.098 -3.611 1.00 0.00 C ATOM 0 H PHE A 19 4.513 4.927 -2.988 1.00 0.00 H new ATOM 0 HA PHE A 19 4.395 5.700 -0.142 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.949 3.457 -1.615 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.416 4.318 -0.185 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.139 6.963 -0.610 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.890 3.977 -3.592 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.787 8.503 -2.040 1.00 0.00 H new ATOM 0 HE2 PHE A 19 0.541 5.520 -5.023 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.002 7.764 -4.229 1.00 0.00 H new ATOM 232 N SER A 20 6.439 3.713 -0.852 1.00 0.00 N ATOM 233 CA SER A 20 7.351 2.650 -0.468 1.00 0.00 C ATOM 234 C SER A 20 7.449 2.570 1.057 1.00 0.00 C ATOM 235 O SER A 20 7.300 1.496 1.636 1.00 0.00 O ATOM 236 CB SER A 20 8.738 2.866 -1.078 1.00 0.00 C ATOM 237 OG SER A 20 9.045 4.250 -1.227 1.00 0.00 O ATOM 0 H SER A 20 6.840 4.414 -1.475 1.00 0.00 H new ATOM 0 HA SER A 20 6.958 1.708 -0.851 1.00 0.00 H new ATOM 0 HB2 SER A 20 9.490 2.394 -0.446 1.00 0.00 H new ATOM 0 HB3 SER A 20 8.787 2.377 -2.051 1.00 0.00 H new ATOM 0 HG SER A 20 9.172 4.457 -2.177 1.00 0.00 H new ATOM 242 N LYS A 21 7.697 3.722 1.663 1.00 0.00 N ATOM 243 CA LYS A 21 7.815 3.795 3.109 1.00 0.00 C ATOM 244 C LYS A 21 6.625 3.079 3.751 1.00 0.00 C ATOM 245 O LYS A 21 6.763 2.464 4.807 1.00 0.00 O ATOM 246 CB LYS A 21 7.975 5.249 3.561 1.00 0.00 C ATOM 247 CG LYS A 21 9.292 5.448 4.313 1.00 0.00 C ATOM 248 CD LYS A 21 9.107 5.215 5.813 1.00 0.00 C ATOM 249 CE LYS A 21 9.882 3.980 6.276 1.00 0.00 C ATOM 250 NZ LYS A 21 9.992 3.959 7.752 1.00 0.00 N ATOM 0 H LYS A 21 7.819 4.612 1.179 1.00 0.00 H new ATOM 0 HA LYS A 21 8.715 3.280 3.444 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.944 5.909 2.694 1.00 0.00 H new ATOM 0 HB3 LYS A 21 7.140 5.528 4.203 1.00 0.00 H new ATOM 0 HG2 LYS A 21 10.044 4.761 3.925 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.664 6.458 4.141 1.00 0.00 H new ATOM 0 HD2 LYS A 21 9.448 6.091 6.365 1.00 0.00 H new ATOM 0 HD3 LYS A 21 8.048 5.089 6.037 1.00 0.00 H new ATOM 0 HE2 LYS A 21 9.379 3.077 5.930 1.00 0.00 H new ATOM 0 HE3 LYS A 21 10.877 3.980 5.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 10.521 3.114 8.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 10.492 4.812 8.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 9.040 3.936 8.171 1.00 0.00 H new ATOM 260 N GLU A 22 5.484 3.184 3.087 1.00 0.00 N ATOM 261 CA GLU A 22 4.270 2.554 3.580 1.00 0.00 C ATOM 262 C GLU A 22 4.322 1.043 3.342 1.00 0.00 C ATOM 263 O GLU A 22 4.097 0.259 4.260 1.00 0.00 O ATOM 264 CB GLU A 22 3.030 3.170 2.929 1.00 0.00 C ATOM 265 CG GLU A 22 2.866 4.634 3.340 1.00 0.00 C ATOM 266 CD GLU A 22 3.442 5.570 2.275 1.00 0.00 C ATOM 267 OE1 GLU A 22 4.676 5.519 2.082 1.00 0.00 O ATOM 268 OE2 GLU A 22 2.635 6.316 1.679 1.00 0.00 O ATOM 0 H GLU A 22 5.374 3.696 2.212 1.00 0.00 H new ATOM 0 HA GLU A 22 4.202 2.731 4.653 1.00 0.00 H new ATOM 0 HB2 GLU A 22 3.111 3.100 1.844 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.144 2.605 3.219 1.00 0.00 H new ATOM 0 HG2 GLU A 22 1.810 4.857 3.492 1.00 0.00 H new ATOM 0 HG3 GLU A 22 3.369 4.807 4.292 1.00 0.00 H new ATOM 273 N MET A 23 4.620 0.683 2.101 1.00 0.00 N ATOM 274 CA MET A 23 4.703 -0.720 1.730 1.00 0.00 C ATOM 275 C MET A 23 5.532 -1.508 2.747 1.00 0.00 C ATOM 276 O MET A 23 5.165 -2.619 3.123 1.00 0.00 O ATOM 277 CB MET A 23 5.342 -0.844 0.345 1.00 0.00 C ATOM 278 CG MET A 23 4.470 -0.181 -0.722 1.00 0.00 C ATOM 279 SD MET A 23 2.842 -0.914 -0.721 1.00 0.00 S ATOM 280 CE MET A 23 3.117 -2.281 -1.835 1.00 0.00 C ATOM 0 H MET A 23 4.807 1.338 1.341 1.00 0.00 H new ATOM 0 HA MET A 23 3.694 -1.133 1.714 1.00 0.00 H new ATOM 0 HB2 MET A 23 6.329 -0.381 0.353 1.00 0.00 H new ATOM 0 HB3 MET A 23 5.486 -1.896 0.100 1.00 0.00 H new ATOM 0 HG2 MET A 23 4.396 0.889 -0.530 1.00 0.00 H new ATOM 0 HG3 MET A 23 4.930 -0.298 -1.703 1.00 0.00 H new ATOM 0 HE1 MET A 23 2.162 -2.742 -2.088 1.00 0.00 H new ATOM 0 HE2 MET A 23 3.598 -1.919 -2.744 1.00 0.00 H new ATOM 0 HE3 MET A 23 3.760 -3.019 -1.354 1.00 0.00 H new ATOM 288 N GLU A 24 6.633 -0.900 3.164 1.00 0.00 N ATOM 289 CA GLU A 24 7.516 -1.531 4.131 1.00 0.00 C ATOM 290 C GLU A 24 6.818 -1.652 5.487 1.00 0.00 C ATOM 291 O GLU A 24 6.927 -2.679 6.154 1.00 0.00 O ATOM 292 CB GLU A 24 8.830 -0.758 4.258 1.00 0.00 C ATOM 293 CG GLU A 24 9.972 -1.501 3.561 1.00 0.00 C ATOM 294 CD GLU A 24 10.885 -2.184 4.580 1.00 0.00 C ATOM 295 OE1 GLU A 24 10.400 -3.138 5.227 1.00 0.00 O ATOM 296 OE2 GLU A 24 12.048 -1.738 4.691 1.00 0.00 O ATOM 0 H GLU A 24 6.934 0.023 2.850 1.00 0.00 H new ATOM 0 HA GLU A 24 7.755 -2.534 3.777 1.00 0.00 H new ATOM 0 HB2 GLU A 24 8.716 0.234 3.821 1.00 0.00 H new ATOM 0 HB3 GLU A 24 9.073 -0.616 5.311 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.563 -2.245 2.878 1.00 0.00 H new ATOM 0 HG3 GLU A 24 10.552 -0.801 2.959 1.00 0.00 H new ATOM 301 N CYS A 25 6.116 -0.590 5.853 1.00 0.00 N ATOM 302 CA CYS A 25 5.401 -0.565 7.117 1.00 0.00 C ATOM 303 C CYS A 25 4.318 -1.646 7.078 1.00 0.00 C ATOM 304 O CYS A 25 4.236 -2.480 7.978 1.00 0.00 O ATOM 305 CB CYS A 25 4.815 0.818 7.409 1.00 0.00 C ATOM 306 SG CYS A 25 5.231 1.326 9.117 1.00 0.00 S ATOM 0 H CYS A 25 6.027 0.260 5.296 1.00 0.00 H new ATOM 0 HA CYS A 25 6.093 -0.774 7.933 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.207 1.546 6.699 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.733 0.798 7.280 1.00 0.00 H new ATOM 0 HG CYS A 25 4.731 2.502 9.354 1.00 0.00 H new ATOM 311 N LEU A 26 3.515 -1.597 6.025 1.00 0.00 N ATOM 312 CA LEU A 26 2.442 -2.561 5.856 1.00 0.00 C ATOM 313 C LEU A 26 2.988 -3.971 6.088 1.00 0.00 C ATOM 314 O LEU A 26 2.529 -4.680 6.983 1.00 0.00 O ATOM 315 CB LEU A 26 1.767 -2.379 4.497 1.00 0.00 C ATOM 316 CG LEU A 26 0.900 -1.128 4.339 1.00 0.00 C ATOM 317 CD1 LEU A 26 0.894 -0.642 2.889 1.00 0.00 C ATOM 318 CD2 LEU A 26 -0.515 -1.371 4.869 1.00 0.00 C ATOM 0 H LEU A 26 3.587 -0.904 5.280 1.00 0.00 H new ATOM 0 HA LEU A 26 1.661 -2.395 6.598 1.00 0.00 H new ATOM 0 HB2 LEU A 26 2.541 -2.360 3.729 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.146 -3.254 4.302 1.00 0.00 H new ATOM 0 HG LEU A 26 1.337 -0.332 4.942 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.270 0.248 2.806 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.912 -0.402 2.582 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.496 -1.426 2.244 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.110 -0.466 4.745 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.976 -2.188 4.314 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -0.468 -1.632 5.926 1.00 0.00 H new ATOM 329 N GLN A 27 3.961 -4.338 5.266 1.00 0.00 N ATOM 330 CA GLN A 27 4.574 -5.650 5.369 1.00 0.00 C ATOM 331 C GLN A 27 4.880 -5.979 6.832 1.00 0.00 C ATOM 332 O GLN A 27 4.595 -7.081 7.296 1.00 0.00 O ATOM 333 CB GLN A 27 5.839 -5.733 4.512 1.00 0.00 C ATOM 334 CG GLN A 27 5.603 -6.592 3.268 1.00 0.00 C ATOM 335 CD GLN A 27 5.940 -8.060 3.543 1.00 0.00 C ATOM 336 OE1 GLN A 27 6.195 -8.465 4.665 1.00 0.00 O ATOM 337 NE2 GLN A 27 5.928 -8.830 2.458 1.00 0.00 N ATOM 0 H GLN A 27 4.340 -3.748 4.525 1.00 0.00 H new ATOM 0 HA GLN A 27 3.869 -6.390 4.990 1.00 0.00 H new ATOM 0 HB2 GLN A 27 6.147 -4.731 4.213 1.00 0.00 H new ATOM 0 HB3 GLN A 27 6.654 -6.155 5.100 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.562 -6.507 2.955 1.00 0.00 H new ATOM 0 HG3 GLN A 27 6.215 -6.223 2.445 1.00 0.00 H new ATOM 0 HE21 GLN A 27 5.706 -8.426 1.548 1.00 0.00 H new ATOM 0 HE22 GLN A 27 6.141 -9.824 2.536 1.00 0.00 H new ATOM 344 N ALA A 28 5.457 -5.002 7.516 1.00 0.00 N ATOM 345 CA ALA A 28 5.805 -5.175 8.917 1.00 0.00 C ATOM 346 C ALA A 28 4.602 -5.743 9.670 1.00 0.00 C ATOM 347 O ALA A 28 4.726 -6.732 10.391 1.00 0.00 O ATOM 348 CB ALA A 28 6.276 -3.838 9.494 1.00 0.00 C ATOM 0 H ALA A 28 5.692 -4.089 7.127 1.00 0.00 H new ATOM 0 HA ALA A 28 6.626 -5.884 9.024 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.537 -3.967 10.544 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.150 -3.491 8.943 1.00 0.00 H new ATOM 0 HB3 ALA A 28 5.477 -3.102 9.406 1.00 0.00 H new ATOM 354 N MET A 29 3.463 -5.094 9.479 1.00 0.00 N ATOM 355 CA MET A 29 2.238 -5.523 10.132 1.00 0.00 C ATOM 356 C MET A 29 1.878 -6.957 9.736 1.00 0.00 C ATOM 357 O MET A 29 1.252 -7.679 10.510 1.00 0.00 O ATOM 358 CB MET A 29 1.094 -4.583 9.741 1.00 0.00 C ATOM 359 CG MET A 29 1.246 -3.222 10.422 1.00 0.00 C ATOM 360 SD MET A 29 -0.117 -2.159 9.974 1.00 0.00 S ATOM 361 CE MET A 29 0.726 -0.587 9.909 1.00 0.00 C ATOM 0 H MET A 29 3.363 -4.274 8.881 1.00 0.00 H new ATOM 0 HA MET A 29 2.394 -5.492 11.210 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.079 -4.453 8.659 1.00 0.00 H new ATOM 0 HB3 MET A 29 0.140 -5.029 10.021 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.278 -3.349 11.504 1.00 0.00 H new ATOM 0 HG3 MET A 29 2.189 -2.762 10.127 1.00 0.00 H new ATOM 0 HE1 MET A 29 0.031 0.210 10.172 1.00 0.00 H new ATOM 0 HE2 MET A 29 1.557 -0.591 10.614 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.106 -0.419 8.901 1.00 0.00 H new ATOM 369 N GLY A 30 2.291 -7.326 8.533 1.00 0.00 N ATOM 370 CA GLY A 30 2.021 -8.660 8.025 1.00 0.00 C ATOM 371 C GLY A 30 1.376 -8.599 6.640 1.00 0.00 C ATOM 372 O GLY A 30 1.323 -9.603 5.930 1.00 0.00 O ATOM 0 H GLY A 30 2.811 -6.724 7.895 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.950 -9.228 7.973 1.00 0.00 H new ATOM 0 HA3 GLY A 30 1.362 -9.189 8.714 1.00 0.00 H new ATOM 376 N PHE A 31 0.902 -7.411 6.294 1.00 0.00 N ATOM 377 CA PHE A 31 0.262 -7.206 5.006 1.00 0.00 C ATOM 378 C PHE A 31 1.262 -7.387 3.862 1.00 0.00 C ATOM 379 O PHE A 31 1.686 -6.412 3.243 1.00 0.00 O ATOM 380 CB PHE A 31 -0.260 -5.768 4.989 1.00 0.00 C ATOM 381 CG PHE A 31 -1.397 -5.507 5.979 1.00 0.00 C ATOM 382 CD1 PHE A 31 -2.535 -6.249 5.919 1.00 0.00 C ATOM 383 CD2 PHE A 31 -1.269 -4.533 6.920 1.00 0.00 C ATOM 384 CE1 PHE A 31 -3.590 -6.006 6.838 1.00 0.00 C ATOM 385 CE2 PHE A 31 -2.325 -4.290 7.838 1.00 0.00 C ATOM 386 CZ PHE A 31 -3.463 -5.032 7.778 1.00 0.00 C ATOM 0 H PHE A 31 0.949 -6.580 6.884 1.00 0.00 H new ATOM 0 HA PHE A 31 -0.540 -7.931 4.870 1.00 0.00 H new ATOM 0 HB2 PHE A 31 0.564 -5.090 5.211 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -0.606 -5.530 3.983 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -2.636 -7.023 5.173 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -0.365 -3.945 6.969 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -4.494 -6.595 6.790 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -2.224 -3.516 8.584 1.00 0.00 H new ATOM 0 HZ PHE A 31 -4.266 -4.848 8.477 1.00 0.00 H new ATOM 395 N VAL A 32 1.610 -8.641 3.616 1.00 0.00 N ATOM 396 CA VAL A 32 2.552 -8.962 2.558 1.00 0.00 C ATOM 397 C VAL A 32 1.900 -8.691 1.200 1.00 0.00 C ATOM 398 O VAL A 32 2.592 -8.529 0.196 1.00 0.00 O ATOM 399 CB VAL A 32 3.039 -10.405 2.710 1.00 0.00 C ATOM 400 CG1 VAL A 32 3.774 -10.598 4.037 1.00 0.00 C ATOM 401 CG2 VAL A 32 1.878 -11.392 2.577 1.00 0.00 C ATOM 0 H VAL A 32 1.256 -9.447 4.131 1.00 0.00 H new ATOM 0 HA VAL A 32 3.435 -8.326 2.627 1.00 0.00 H new ATOM 0 HB VAL A 32 3.744 -10.608 1.904 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.110 -11.632 4.120 1.00 0.00 H new ATOM 0 HG12 VAL A 32 4.636 -9.932 4.076 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.101 -10.368 4.863 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.251 -12.410 2.689 1.00 0.00 H new ATOM 0 HG22 VAL A 32 1.138 -11.190 3.351 1.00 0.00 H new ATOM 0 HG23 VAL A 32 1.416 -11.281 1.596 1.00 0.00 H new ATOM 411 N ASN A 33 0.576 -8.649 1.214 1.00 0.00 N ATOM 412 CA ASN A 33 -0.177 -8.400 -0.003 1.00 0.00 C ATOM 413 C ASN A 33 0.280 -7.077 -0.620 1.00 0.00 C ATOM 414 O ASN A 33 -0.274 -6.022 -0.315 1.00 0.00 O ATOM 415 CB ASN A 33 -1.676 -8.294 0.288 1.00 0.00 C ATOM 416 CG ASN A 33 -2.423 -9.528 -0.220 1.00 0.00 C ATOM 417 OD1 ASN A 33 -1.853 -10.586 -0.435 1.00 0.00 O ATOM 418 ND2 ASN A 33 -3.727 -9.336 -0.400 1.00 0.00 N ATOM 0 H ASN A 33 0.006 -8.783 2.049 1.00 0.00 H new ATOM 0 HA ASN A 33 -0.000 -9.232 -0.684 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -1.835 -8.185 1.361 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -2.080 -7.400 -0.187 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -4.313 -10.100 -0.737 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -4.141 -8.425 -0.201 1.00 0.00 H new ATOM 424 N TYR A 34 1.286 -7.177 -1.477 1.00 0.00 N ATOM 425 CA TYR A 34 1.824 -6.000 -2.138 1.00 0.00 C ATOM 426 C TYR A 34 0.798 -5.394 -3.098 1.00 0.00 C ATOM 427 O TYR A 34 0.330 -4.276 -2.886 1.00 0.00 O ATOM 428 CB TYR A 34 3.033 -6.485 -2.942 1.00 0.00 C ATOM 429 CG TYR A 34 3.774 -5.369 -3.683 1.00 0.00 C ATOM 430 CD1 TYR A 34 4.626 -4.530 -2.993 1.00 0.00 C ATOM 431 CD2 TYR A 34 3.592 -5.204 -5.041 1.00 0.00 C ATOM 432 CE1 TYR A 34 5.323 -3.482 -3.690 1.00 0.00 C ATOM 433 CE2 TYR A 34 4.289 -4.155 -5.738 1.00 0.00 C ATOM 434 CZ TYR A 34 5.121 -3.345 -5.029 1.00 0.00 C ATOM 435 OH TYR A 34 5.780 -2.355 -5.687 1.00 0.00 O ATOM 0 H TYR A 34 1.742 -8.054 -1.729 1.00 0.00 H new ATOM 0 HA TYR A 34 2.087 -5.235 -1.407 1.00 0.00 H new ATOM 0 HB2 TYR A 34 3.729 -6.984 -2.268 1.00 0.00 H new ATOM 0 HB3 TYR A 34 2.701 -7.230 -3.665 1.00 0.00 H new ATOM 0 HD1 TYR A 34 4.769 -4.660 -1.930 1.00 0.00 H new ATOM 0 HD2 TYR A 34 2.927 -5.862 -5.581 1.00 0.00 H new ATOM 0 HE1 TYR A 34 5.992 -2.818 -3.162 1.00 0.00 H new ATOM 0 HE2 TYR A 34 4.154 -4.014 -6.800 1.00 0.00 H new ATOM 0 HH TYR A 34 5.718 -2.507 -6.653 1.00 0.00 H new ATOM 444 N ASN A 35 0.478 -6.158 -4.132 1.00 0.00 N ATOM 445 CA ASN A 35 -0.483 -5.710 -5.124 1.00 0.00 C ATOM 446 C ASN A 35 -1.641 -4.996 -4.421 1.00 0.00 C ATOM 447 O ASN A 35 -2.101 -3.952 -4.880 1.00 0.00 O ATOM 448 CB ASN A 35 -1.061 -6.892 -5.905 1.00 0.00 C ATOM 449 CG ASN A 35 -1.243 -6.538 -7.382 1.00 0.00 C ATOM 450 OD1 ASN A 35 -1.321 -5.383 -7.765 1.00 0.00 O ATOM 451 ND2 ASN A 35 -1.306 -7.594 -8.188 1.00 0.00 N ATOM 0 H ASN A 35 0.868 -7.085 -4.304 1.00 0.00 H new ATOM 0 HA ASN A 35 0.032 -5.040 -5.813 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -0.398 -7.752 -5.813 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -2.020 -7.181 -5.476 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -1.426 -7.463 -9.192 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -1.234 -8.535 -7.802 1.00 0.00 H new ATOM 457 N ALA A 36 -2.078 -5.590 -3.321 1.00 0.00 N ATOM 458 CA ALA A 36 -3.172 -5.024 -2.550 1.00 0.00 C ATOM 459 C ALA A 36 -2.739 -3.677 -1.970 1.00 0.00 C ATOM 460 O ALA A 36 -3.306 -2.639 -2.309 1.00 0.00 O ATOM 461 CB ALA A 36 -3.599 -6.016 -1.466 1.00 0.00 C ATOM 0 H ALA A 36 -1.695 -6.457 -2.945 1.00 0.00 H new ATOM 0 HA ALA A 36 -4.038 -4.845 -3.187 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -4.420 -5.592 -0.887 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -3.926 -6.946 -1.932 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -2.756 -6.218 -0.805 1.00 0.00 H new ATOM 467 N ASN A 37 -1.737 -3.736 -1.104 1.00 0.00 N ATOM 468 CA ASN A 37 -1.221 -2.533 -0.474 1.00 0.00 C ATOM 469 C ASN A 37 -1.006 -1.456 -1.539 1.00 0.00 C ATOM 470 O ASN A 37 -1.583 -0.373 -1.456 1.00 0.00 O ATOM 471 CB ASN A 37 0.124 -2.801 0.205 1.00 0.00 C ATOM 472 CG ASN A 37 -0.048 -3.714 1.420 1.00 0.00 C ATOM 473 OD1 ASN A 37 -1.108 -3.799 2.021 1.00 0.00 O ATOM 474 ND2 ASN A 37 1.049 -4.391 1.749 1.00 0.00 N ATOM 0 H ASN A 37 -1.269 -4.598 -0.824 1.00 0.00 H new ATOM 0 HA ASN A 37 -1.944 -2.207 0.273 1.00 0.00 H new ATOM 0 HB2 ASN A 37 0.809 -3.262 -0.507 1.00 0.00 H new ATOM 0 HB3 ASN A 37 0.573 -1.858 0.515 1.00 0.00 H new ATOM 0 HD21 ASN A 37 1.036 -5.027 2.546 1.00 0.00 H new ATOM 0 HD22 ASN A 37 1.903 -4.274 1.204 1.00 0.00 H new ATOM 480 N LEU A 38 -0.175 -1.791 -2.514 1.00 0.00 N ATOM 481 CA LEU A 38 0.124 -0.866 -3.594 1.00 0.00 C ATOM 482 C LEU A 38 -1.175 -0.214 -4.075 1.00 0.00 C ATOM 483 O LEU A 38 -1.326 1.005 -4.006 1.00 0.00 O ATOM 484 CB LEU A 38 0.905 -1.571 -4.705 1.00 0.00 C ATOM 485 CG LEU A 38 2.115 -0.815 -5.258 1.00 0.00 C ATOM 486 CD1 LEU A 38 2.683 -1.519 -6.492 1.00 0.00 C ATOM 487 CD2 LEU A 38 1.765 0.647 -5.542 1.00 0.00 C ATOM 0 H LEU A 38 0.301 -2.691 -2.579 1.00 0.00 H new ATOM 0 HA LEU A 38 0.773 -0.065 -3.240 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.246 -2.535 -4.327 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.221 -1.775 -5.529 1.00 0.00 H new ATOM 0 HG LEU A 38 2.896 -0.817 -4.498 1.00 0.00 H new ATOM 0 HD11 LEU A 38 3.542 -0.962 -6.866 1.00 0.00 H new ATOM 0 HD12 LEU A 38 2.994 -2.529 -6.224 1.00 0.00 H new ATOM 0 HD13 LEU A 38 1.918 -1.569 -7.267 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.642 1.162 -5.934 1.00 0.00 H new ATOM 0 HD22 LEU A 38 0.960 0.693 -6.275 1.00 0.00 H new ATOM 0 HD23 LEU A 38 1.443 1.130 -4.619 1.00 0.00 H new ATOM 498 N GLN A 39 -2.081 -1.056 -4.552 1.00 0.00 N ATOM 499 CA GLN A 39 -3.361 -0.577 -5.044 1.00 0.00 C ATOM 500 C GLN A 39 -4.068 0.249 -3.968 1.00 0.00 C ATOM 501 O GLN A 39 -4.312 1.439 -4.154 1.00 0.00 O ATOM 502 CB GLN A 39 -4.240 -1.741 -5.508 1.00 0.00 C ATOM 503 CG GLN A 39 -3.652 -2.409 -6.753 1.00 0.00 C ATOM 504 CD GLN A 39 -3.895 -1.555 -8.000 1.00 0.00 C ATOM 505 OE1 GLN A 39 -4.646 -0.594 -7.988 1.00 0.00 O ATOM 506 NE2 GLN A 39 -3.219 -1.959 -9.071 1.00 0.00 N ATOM 0 H GLN A 39 -1.953 -2.066 -4.608 1.00 0.00 H new ATOM 0 HA GLN A 39 -3.180 0.065 -5.906 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -4.332 -2.474 -4.707 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -5.245 -1.379 -5.725 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -2.582 -2.563 -6.616 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -4.101 -3.393 -6.889 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -2.607 -2.773 -9.011 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -3.312 -1.455 -9.953 1.00 0.00 H new ATOM 513 N ALA A 40 -4.377 -0.416 -2.865 1.00 0.00 N ATOM 514 CA ALA A 40 -5.052 0.241 -1.758 1.00 0.00 C ATOM 515 C ALA A 40 -4.466 1.641 -1.569 1.00 0.00 C ATOM 516 O ALA A 40 -5.191 2.634 -1.621 1.00 0.00 O ATOM 517 CB ALA A 40 -4.925 -0.619 -0.499 1.00 0.00 C ATOM 0 H ALA A 40 -4.172 -1.404 -2.714 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.115 0.354 -1.969 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -5.431 -0.126 0.331 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.382 -1.593 -0.676 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -3.871 -0.752 -0.254 1.00 0.00 H new ATOM 523 N LEU A 41 -3.159 1.677 -1.355 1.00 0.00 N ATOM 524 CA LEU A 41 -2.467 2.939 -1.158 1.00 0.00 C ATOM 525 C LEU A 41 -2.932 3.941 -2.217 1.00 0.00 C ATOM 526 O LEU A 41 -3.520 4.970 -1.888 1.00 0.00 O ATOM 527 CB LEU A 41 -0.953 2.723 -1.138 1.00 0.00 C ATOM 528 CG LEU A 41 -0.376 2.131 0.149 1.00 0.00 C ATOM 529 CD1 LEU A 41 0.962 1.439 -0.117 1.00 0.00 C ATOM 530 CD2 LEU A 41 -0.264 3.196 1.241 1.00 0.00 C ATOM 0 H LEU A 41 -2.561 0.852 -1.314 1.00 0.00 H new ATOM 0 HA LEU A 41 -2.717 3.363 -0.186 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -0.689 2.066 -1.967 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -0.467 3.681 -1.323 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.065 1.369 0.513 1.00 0.00 H new ATOM 0 HD11 LEU A 41 1.350 1.027 0.815 1.00 0.00 H new ATOM 0 HD12 LEU A 41 0.818 0.634 -0.838 1.00 0.00 H new ATOM 0 HD13 LEU A 41 1.672 2.162 -0.518 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.149 2.748 2.145 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.391 3.998 0.901 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -1.252 3.602 1.456 1.00 0.00 H new ATOM 541 N ILE A 42 -2.649 3.605 -3.468 1.00 0.00 N ATOM 542 CA ILE A 42 -3.031 4.463 -4.577 1.00 0.00 C ATOM 543 C ILE A 42 -4.509 4.835 -4.444 1.00 0.00 C ATOM 544 O ILE A 42 -4.886 5.984 -4.667 1.00 0.00 O ATOM 545 CB ILE A 42 -2.681 3.800 -5.911 1.00 0.00 C ATOM 546 CG1 ILE A 42 -1.177 3.541 -6.017 1.00 0.00 C ATOM 547 CG2 ILE A 42 -3.206 4.625 -7.088 1.00 0.00 C ATOM 548 CD1 ILE A 42 -0.882 2.424 -7.021 1.00 0.00 C ATOM 0 H ILE A 42 -2.160 2.751 -3.737 1.00 0.00 H new ATOM 0 HA ILE A 42 -2.465 5.394 -4.551 1.00 0.00 H new ATOM 0 HB ILE A 42 -3.178 2.830 -5.951 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -0.668 4.455 -6.324 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -0.781 3.269 -5.038 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -2.944 4.132 -8.024 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -4.290 4.713 -7.016 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -2.759 5.619 -7.064 1.00 0.00 H new ATOM 0 HD11 ILE A 42 0.194 2.260 -7.077 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -1.373 1.506 -6.698 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -1.257 2.710 -8.004 1.00 0.00 H new ATOM 559 N ALA A 43 -5.305 3.840 -4.081 1.00 0.00 N ATOM 560 CA ALA A 43 -6.734 4.049 -3.915 1.00 0.00 C ATOM 561 C ALA A 43 -6.971 5.046 -2.779 1.00 0.00 C ATOM 562 O ALA A 43 -7.979 5.751 -2.767 1.00 0.00 O ATOM 563 CB ALA A 43 -7.421 2.704 -3.665 1.00 0.00 C ATOM 0 H ALA A 43 -4.988 2.888 -3.897 1.00 0.00 H new ATOM 0 HA ALA A 43 -7.168 4.473 -4.821 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -8.493 2.860 -3.540 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -7.247 2.043 -4.514 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -7.013 2.249 -2.762 1.00 0.00 H new ATOM 569 N THR A 44 -6.027 5.072 -1.851 1.00 0.00 N ATOM 570 CA THR A 44 -6.120 5.971 -0.713 1.00 0.00 C ATOM 571 C THR A 44 -5.101 7.104 -0.843 1.00 0.00 C ATOM 572 O THR A 44 -4.834 7.818 0.122 1.00 0.00 O ATOM 573 CB THR A 44 -5.945 5.141 0.560 1.00 0.00 C ATOM 574 OG1 THR A 44 -4.626 4.612 0.452 1.00 0.00 O ATOM 575 CG2 THR A 44 -6.843 3.901 0.580 1.00 0.00 C ATOM 0 H THR A 44 -5.193 4.485 -1.863 1.00 0.00 H new ATOM 0 HA THR A 44 -7.095 6.456 -0.672 1.00 0.00 H new ATOM 0 HB THR A 44 -6.163 5.761 1.429 1.00 0.00 H new ATOM 0 HG1 THR A 44 -4.184 4.993 -0.335 1.00 0.00 H new ATOM 0 HG21 THR A 44 -6.679 3.348 1.505 1.00 0.00 H new ATOM 0 HG22 THR A 44 -7.887 4.207 0.520 1.00 0.00 H new ATOM 0 HG23 THR A 44 -6.603 3.264 -0.271 1.00 0.00 H new ATOM 583 N ASP A 45 -4.559 7.235 -2.046 1.00 0.00 N ATOM 584 CA ASP A 45 -3.576 8.270 -2.315 1.00 0.00 C ATOM 585 C ASP A 45 -2.513 8.256 -1.215 1.00 0.00 C ATOM 586 O ASP A 45 -2.313 9.256 -0.527 1.00 0.00 O ATOM 587 CB ASP A 45 -4.224 9.656 -2.328 1.00 0.00 C ATOM 588 CG ASP A 45 -3.488 10.706 -3.161 1.00 0.00 C ATOM 589 OD1 ASP A 45 -2.461 10.332 -3.768 1.00 0.00 O ATOM 590 OD2 ASP A 45 -3.968 11.860 -3.173 1.00 0.00 O ATOM 0 H ASP A 45 -4.783 6.641 -2.845 1.00 0.00 H new ATOM 0 HA ASP A 45 -3.134 8.069 -3.291 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -5.242 9.561 -2.707 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -4.299 10.015 -1.302 1.00 0.00 H new ATOM 594 N GLY A 46 -1.859 7.111 -1.083 1.00 0.00 N ATOM 595 CA GLY A 46 -0.821 6.954 -0.079 1.00 0.00 C ATOM 596 C GLY A 46 -1.385 7.158 1.328 1.00 0.00 C ATOM 597 O GLY A 46 -1.197 8.215 1.928 1.00 0.00 O ATOM 0 H GLY A 46 -2.028 6.283 -1.655 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -0.381 5.960 -0.158 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -0.021 7.672 -0.262 1.00 0.00 H new ATOM 601 N ASP A 47 -2.064 6.129 1.814 1.00 0.00 N ATOM 602 CA ASP A 47 -2.656 6.183 3.140 1.00 0.00 C ATOM 603 C ASP A 47 -2.590 4.795 3.780 1.00 0.00 C ATOM 604 O ASP A 47 -3.122 3.830 3.232 1.00 0.00 O ATOM 605 CB ASP A 47 -4.126 6.602 3.070 1.00 0.00 C ATOM 606 CG ASP A 47 -4.463 7.905 3.798 1.00 0.00 C ATOM 607 OD1 ASP A 47 -3.756 8.902 3.534 1.00 0.00 O ATOM 608 OD2 ASP A 47 -5.418 7.873 4.604 1.00 0.00 O ATOM 0 H ASP A 47 -2.217 5.254 1.314 1.00 0.00 H new ATOM 0 HA ASP A 47 -2.100 6.913 3.728 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -4.409 6.705 2.022 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -4.737 5.802 3.488 1.00 0.00 H new ATOM 612 N THR A 48 -1.933 4.738 4.928 1.00 0.00 N ATOM 613 CA THR A 48 -1.791 3.484 5.648 1.00 0.00 C ATOM 614 C THR A 48 -3.093 3.132 6.370 1.00 0.00 C ATOM 615 O THR A 48 -3.563 1.998 6.293 1.00 0.00 O ATOM 616 CB THR A 48 -0.591 3.612 6.589 1.00 0.00 C ATOM 617 OG1 THR A 48 -0.673 4.948 7.077 1.00 0.00 O ATOM 618 CG2 THR A 48 0.744 3.570 5.842 1.00 0.00 C ATOM 0 H THR A 48 -1.493 5.540 5.378 1.00 0.00 H new ATOM 0 HA THR A 48 -1.601 2.656 4.965 1.00 0.00 H new ATOM 0 HB THR A 48 -0.621 2.810 7.327 1.00 0.00 H new ATOM 0 HG1 THR A 48 0.068 5.116 7.697 1.00 0.00 H new ATOM 0 HG21 THR A 48 1.563 3.665 6.555 1.00 0.00 H new ATOM 0 HG22 THR A 48 0.834 2.623 5.310 1.00 0.00 H new ATOM 0 HG23 THR A 48 0.788 4.393 5.128 1.00 0.00 H new ATOM 626 N ASN A 49 -3.639 4.126 7.055 1.00 0.00 N ATOM 627 CA ASN A 49 -4.878 3.936 7.791 1.00 0.00 C ATOM 628 C ASN A 49 -5.948 3.387 6.845 1.00 0.00 C ATOM 629 O ASN A 49 -6.420 2.265 7.019 1.00 0.00 O ATOM 630 CB ASN A 49 -5.387 5.260 8.363 1.00 0.00 C ATOM 631 CG ASN A 49 -5.517 5.186 9.885 1.00 0.00 C ATOM 632 OD1 ASN A 49 -4.678 4.635 10.579 1.00 0.00 O ATOM 633 ND2 ASN A 49 -6.612 5.769 10.364 1.00 0.00 N ATOM 0 H ASN A 49 -3.246 5.065 7.116 1.00 0.00 H new ATOM 0 HA ASN A 49 -4.682 3.242 8.608 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -4.703 6.064 8.092 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -6.354 5.502 7.923 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -6.790 5.773 11.368 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -7.274 6.212 9.727 1.00 0.00 H new ATOM 639 N ALA A 50 -6.301 4.205 5.863 1.00 0.00 N ATOM 640 CA ALA A 50 -7.307 3.816 4.890 1.00 0.00 C ATOM 641 C ALA A 50 -6.931 2.460 4.289 1.00 0.00 C ATOM 642 O ALA A 50 -7.762 1.557 4.216 1.00 0.00 O ATOM 643 CB ALA A 50 -7.438 4.908 3.826 1.00 0.00 C ATOM 0 H ALA A 50 -5.908 5.135 5.721 1.00 0.00 H new ATOM 0 HA ALA A 50 -8.281 3.707 5.368 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -8.193 4.616 3.096 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -7.734 5.844 4.300 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -6.480 5.043 3.323 1.00 0.00 H new ATOM 649 N ALA A 51 -5.677 2.360 3.873 1.00 0.00 N ATOM 650 CA ALA A 51 -5.180 1.130 3.280 1.00 0.00 C ATOM 651 C ALA A 51 -5.519 -0.046 4.198 1.00 0.00 C ATOM 652 O ALA A 51 -6.187 -0.991 3.782 1.00 0.00 O ATOM 653 CB ALA A 51 -3.677 1.257 3.025 1.00 0.00 C ATOM 0 H ALA A 51 -4.990 3.111 3.935 1.00 0.00 H new ATOM 0 HA ALA A 51 -5.659 0.946 2.318 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -3.304 0.334 2.580 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -3.492 2.088 2.345 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -3.162 1.439 3.968 1.00 0.00 H new ATOM 659 N ILE A 52 -5.042 0.050 5.432 1.00 0.00 N ATOM 660 CA ILE A 52 -5.286 -0.993 6.412 1.00 0.00 C ATOM 661 C ILE A 52 -6.789 -1.273 6.490 1.00 0.00 C ATOM 662 O ILE A 52 -7.237 -2.371 6.162 1.00 0.00 O ATOM 663 CB ILE A 52 -4.660 -0.622 7.757 1.00 0.00 C ATOM 664 CG1 ILE A 52 -3.133 -0.574 7.656 1.00 0.00 C ATOM 665 CG2 ILE A 52 -5.131 -1.569 8.862 1.00 0.00 C ATOM 666 CD1 ILE A 52 -2.562 0.549 8.524 1.00 0.00 C ATOM 0 H ILE A 52 -4.488 0.835 5.774 1.00 0.00 H new ATOM 0 HA ILE A 52 -4.803 -1.922 6.107 1.00 0.00 H new ATOM 0 HB ILE A 52 -4.998 0.379 8.026 1.00 0.00 H new ATOM 0 HG12 ILE A 52 -2.714 -1.530 7.970 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -2.838 -0.422 6.618 1.00 0.00 H new ATOM 0 HG21 ILE A 52 -4.671 -1.282 9.808 1.00 0.00 H new ATOM 0 HG22 ILE A 52 -6.216 -1.510 8.954 1.00 0.00 H new ATOM 0 HG23 ILE A 52 -4.843 -2.590 8.613 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -1.476 0.562 8.434 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -2.965 1.506 8.192 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -2.838 0.381 9.565 1.00 0.00 H new ATOM 677 N TYR A 53 -7.525 -0.261 6.925 1.00 0.00 N ATOM 678 CA TYR A 53 -8.967 -0.384 7.049 1.00 0.00 C ATOM 679 C TYR A 53 -9.551 -1.196 5.891 1.00 0.00 C ATOM 680 O TYR A 53 -10.329 -2.123 6.109 1.00 0.00 O ATOM 681 CB TYR A 53 -9.519 1.041 6.986 1.00 0.00 C ATOM 682 CG TYR A 53 -10.240 1.487 8.261 1.00 0.00 C ATOM 683 CD1 TYR A 53 -11.400 0.852 8.655 1.00 0.00 C ATOM 684 CD2 TYR A 53 -9.729 2.522 9.017 1.00 0.00 C ATOM 685 CE1 TYR A 53 -12.079 1.271 9.854 1.00 0.00 C ATOM 686 CE2 TYR A 53 -10.408 2.941 10.216 1.00 0.00 C ATOM 687 CZ TYR A 53 -11.549 2.295 10.575 1.00 0.00 C ATOM 688 OH TYR A 53 -12.189 2.690 11.708 1.00 0.00 O ATOM 0 H TYR A 53 -7.150 0.648 7.196 1.00 0.00 H new ATOM 0 HA TYR A 53 -9.230 -0.894 7.976 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -8.698 1.729 6.786 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -10.209 1.115 6.146 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -11.799 0.041 8.064 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -8.820 3.018 8.710 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -12.988 0.783 10.173 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -10.019 3.750 10.816 1.00 0.00 H new ATOM 0 HH TYR A 53 -11.697 3.430 12.121 1.00 0.00 H new ATOM 697 N LYS A 54 -9.152 -0.818 4.686 1.00 0.00 N ATOM 698 CA LYS A 54 -9.625 -1.498 3.493 1.00 0.00 C ATOM 699 C LYS A 54 -9.193 -2.966 3.543 1.00 0.00 C ATOM 700 O LYS A 54 -10.028 -3.865 3.470 1.00 0.00 O ATOM 701 CB LYS A 54 -9.159 -0.763 2.235 1.00 0.00 C ATOM 702 CG LYS A 54 -10.096 0.401 1.902 1.00 0.00 C ATOM 703 CD LYS A 54 -9.307 1.616 1.408 1.00 0.00 C ATOM 704 CE LYS A 54 -10.227 2.623 0.717 1.00 0.00 C ATOM 705 NZ LYS A 54 -10.450 3.801 1.585 1.00 0.00 N ATOM 0 H LYS A 54 -8.506 -0.049 4.510 1.00 0.00 H new ATOM 0 HA LYS A 54 -10.714 -1.486 3.455 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -8.146 -0.389 2.382 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -9.123 -1.458 1.396 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -10.809 0.091 1.138 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -10.673 0.672 2.786 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -8.805 2.094 2.249 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -8.530 1.292 0.715 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -9.786 2.939 -0.228 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -11.181 2.151 0.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -11.452 4.078 1.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -10.197 3.563 2.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -9.858 4.591 1.257 1.00 0.00 H new ATOM 715 N LEU A 55 -7.888 -3.161 3.666 1.00 0.00 N ATOM 716 CA LEU A 55 -7.335 -4.503 3.726 1.00 0.00 C ATOM 717 C LEU A 55 -8.114 -5.326 4.754 1.00 0.00 C ATOM 718 O LEU A 55 -8.707 -6.349 4.415 1.00 0.00 O ATOM 719 CB LEU A 55 -5.829 -4.450 3.995 1.00 0.00 C ATOM 720 CG LEU A 55 -4.978 -3.783 2.912 1.00 0.00 C ATOM 721 CD1 LEU A 55 -3.581 -3.453 3.440 1.00 0.00 C ATOM 722 CD2 LEU A 55 -4.924 -4.646 1.649 1.00 0.00 C ATOM 0 H LEU A 55 -7.198 -2.412 3.726 1.00 0.00 H new ATOM 0 HA LEU A 55 -7.447 -5.004 2.765 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -5.666 -3.922 4.934 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -5.469 -5.469 4.136 1.00 0.00 H new ATOM 0 HG LEU A 55 -5.450 -2.840 2.638 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -2.996 -2.980 2.651 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -3.664 -2.773 4.288 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -3.086 -4.371 3.758 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -4.313 -4.150 0.895 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -4.487 -5.615 1.889 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -5.933 -4.788 1.262 1.00 0.00 H new ATOM 733 N LYS A 56 -8.089 -4.847 5.989 1.00 0.00 N ATOM 734 CA LYS A 56 -8.786 -5.525 7.069 1.00 0.00 C ATOM 735 C LYS A 56 -10.200 -5.884 6.611 1.00 0.00 C ATOM 736 O LYS A 56 -10.591 -7.050 6.642 1.00 0.00 O ATOM 737 CB LYS A 56 -8.748 -4.683 8.345 1.00 0.00 C ATOM 738 CG LYS A 56 -7.450 -4.919 9.119 1.00 0.00 C ATOM 739 CD LYS A 56 -7.717 -5.005 10.624 1.00 0.00 C ATOM 740 CE LYS A 56 -7.823 -3.609 11.241 1.00 0.00 C ATOM 741 NZ LYS A 56 -9.225 -3.136 11.215 1.00 0.00 N ATOM 0 H LYS A 56 -7.597 -3.997 6.266 1.00 0.00 H new ATOM 0 HA LYS A 56 -8.284 -6.460 7.318 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -8.837 -3.627 8.091 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -9.602 -4.932 8.975 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -6.980 -5.841 8.776 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -6.749 -4.109 8.916 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -8.640 -5.557 10.803 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -6.914 -5.561 11.108 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -7.459 -3.630 12.268 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -7.188 -2.913 10.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -9.370 -2.525 10.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -9.866 -3.953 11.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -9.426 -2.597 12.082 1.00 0.00 H new ATOM 751 N SER A 57 -10.931 -4.860 6.195 1.00 0.00 N ATOM 752 CA SER A 57 -12.295 -5.052 5.732 1.00 0.00 C ATOM 753 C SER A 57 -12.385 -6.323 4.885 1.00 0.00 C ATOM 754 O SER A 57 -13.219 -7.189 5.145 1.00 0.00 O ATOM 755 CB SER A 57 -12.778 -3.844 4.927 1.00 0.00 C ATOM 756 OG SER A 57 -13.645 -3.008 5.689 1.00 0.00 O ATOM 0 H SER A 57 -10.604 -3.894 6.169 1.00 0.00 H new ATOM 0 HA SER A 57 -12.941 -5.156 6.604 1.00 0.00 H new ATOM 0 HB2 SER A 57 -11.918 -3.264 4.591 1.00 0.00 H new ATOM 0 HB3 SER A 57 -13.299 -4.188 4.034 1.00 0.00 H new ATOM 0 HG SER A 57 -13.931 -2.247 5.141 1.00 0.00 H new