USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 351 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 18 HIS : no HD1:sc= -46.1! C(o=-53!,f=-47!) USER MOD Set 1.2: A 37 CYS SG : rot 180:sc= -7.26! USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.833 USER MOD Single : A 17 ASN : amide:sc=-0.00958 X(o=-0.0096,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl -177:sc= 0 (180deg=-0.0227) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 54 THR OG1 : rot 180:sc= -0.0958 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -0.0757 K(o=-0.076,f=-1.5!) USER MOD Single : A 59 LYS NZ :NH3+ 154:sc= -0.132 (180deg=-0.821) USER MOD ----------------------------------------------------------------- ATOM 144 N ARG A 12 -5.910 -2.799 -2.154 1.00 0.00 N ATOM 145 CA ARG A 12 -5.181 -3.949 -1.627 1.00 0.00 C ATOM 146 C ARG A 12 -6.129 -5.123 -1.370 1.00 0.00 C ATOM 147 O ARG A 12 -6.234 -6.027 -2.194 1.00 0.00 O ATOM 148 CB ARG A 12 -4.447 -3.567 -0.338 1.00 0.00 C ATOM 149 CG ARG A 12 -3.091 -2.919 -0.575 1.00 0.00 C ATOM 150 CD ARG A 12 -1.991 -3.957 -0.745 1.00 0.00 C ATOM 151 NE ARG A 12 -2.181 -4.770 -1.945 1.00 0.00 N ATOM 152 CZ ARG A 12 -2.775 -5.963 -1.955 1.00 0.00 C ATOM 153 NH1 ARG A 12 -3.252 -6.490 -0.834 1.00 0.00 N ATOM 154 NH2 ARG A 12 -2.898 -6.632 -3.094 1.00 0.00 N ATOM 0 HA ARG A 12 -4.447 -4.259 -2.371 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.072 -2.882 0.236 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.311 -4.461 0.271 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.139 -2.291 -1.465 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.848 -2.266 0.264 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.025 -3.455 -0.797 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.967 -4.605 0.131 1.00 0.00 H new ATOM 0 HE ARG A 12 -1.837 -4.401 -2.831 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.166 -5.981 0.046 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.705 -7.404 -0.852 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.538 -6.233 -3.961 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -3.352 -7.545 -3.103 1.00 0.00 H new ATOM 168 N VAL A 13 -6.817 -5.088 -0.224 1.00 0.00 N ATOM 169 CA VAL A 13 -7.772 -6.132 0.158 1.00 0.00 C ATOM 170 C VAL A 13 -7.075 -7.444 0.555 1.00 0.00 C ATOM 171 O VAL A 13 -7.564 -8.536 0.261 1.00 0.00 O ATOM 172 CB VAL A 13 -8.824 -6.381 -0.959 1.00 0.00 C ATOM 173 CG1 VAL A 13 -8.401 -7.473 -1.938 1.00 0.00 C ATOM 174 CG2 VAL A 13 -10.174 -6.711 -0.342 1.00 0.00 C ATOM 0 H VAL A 13 -6.728 -4.338 0.462 1.00 0.00 H new ATOM 0 HA VAL A 13 -8.296 -5.764 1.040 1.00 0.00 H new ATOM 0 HB VAL A 13 -8.903 -5.459 -1.535 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -9.174 -7.602 -2.695 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.466 -7.187 -2.420 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -8.260 -8.410 -1.399 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -10.903 -6.884 -1.133 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -10.084 -7.608 0.271 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -10.503 -5.878 0.280 1.00 0.00 H new ATOM 184 N THR A 14 -5.936 -7.329 1.234 1.00 0.00 N ATOM 185 CA THR A 14 -5.183 -8.504 1.673 1.00 0.00 C ATOM 186 C THR A 14 -4.661 -9.284 0.473 1.00 0.00 C ATOM 187 O THR A 14 -5.002 -8.983 -0.670 1.00 0.00 O ATOM 188 CB THR A 14 -6.050 -9.410 2.550 1.00 0.00 C ATOM 189 OG1 THR A 14 -7.238 -8.747 2.943 1.00 0.00 O ATOM 190 CG2 THR A 14 -5.351 -9.877 3.807 1.00 0.00 C ATOM 0 H THR A 14 -5.514 -6.437 1.492 1.00 0.00 H new ATOM 0 HA THR A 14 -4.335 -8.158 2.264 1.00 0.00 H new ATOM 0 HB THR A 14 -6.270 -10.279 1.930 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.777 -9.345 3.501 1.00 0.00 H new ATOM 0 HG21 THR A 14 -6.023 -10.515 4.381 1.00 0.00 H new ATOM 0 HG22 THR A 14 -4.457 -10.440 3.538 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.068 -9.013 4.409 1.00 0.00 H new ATOM 198 N CYS A 15 -3.802 -10.263 0.736 1.00 0.00 N ATOM 199 CA CYS A 15 -3.207 -11.041 -0.337 1.00 0.00 C ATOM 200 C CYS A 15 -4.203 -11.931 -1.069 1.00 0.00 C ATOM 201 O CYS A 15 -4.897 -12.740 -0.459 1.00 0.00 O ATOM 202 CB CYS A 15 -2.034 -11.871 0.161 1.00 0.00 C ATOM 203 SG CYS A 15 -0.595 -11.734 -0.943 1.00 0.00 S ATOM 0 H CYS A 15 -3.506 -10.533 1.674 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.847 -10.308 -1.059 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.756 -11.544 1.163 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.335 -12.916 0.239 1.00 0.00 H new ATOM 208 N PRO A 16 -4.243 -11.815 -2.412 1.00 0.00 N ATOM 209 CA PRO A 16 -5.111 -12.637 -3.246 1.00 0.00 C ATOM 210 C PRO A 16 -4.654 -14.087 -3.203 1.00 0.00 C ATOM 211 O PRO A 16 -5.401 -14.999 -3.551 1.00 0.00 O ATOM 212 CB PRO A 16 -4.933 -12.052 -4.649 1.00 0.00 C ATOM 213 CG PRO A 16 -3.584 -11.426 -4.622 1.00 0.00 C ATOM 214 CD PRO A 16 -3.406 -10.906 -3.223 1.00 0.00 C ATOM 0 HA PRO A 16 -6.151 -12.630 -2.921 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -4.996 -12.827 -5.413 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.707 -11.318 -4.874 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.810 -12.152 -4.871 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.512 -10.620 -5.352 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -2.362 -10.937 -2.912 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.734 -9.870 -3.134 1.00 0.00 H new ATOM 222 N ASN A 17 -3.422 -14.286 -2.726 1.00 0.00 N ATOM 223 CA ASN A 17 -2.855 -15.614 -2.580 1.00 0.00 C ATOM 224 C ASN A 17 -2.997 -16.050 -1.133 1.00 0.00 C ATOM 225 O ASN A 17 -3.183 -17.232 -0.842 1.00 0.00 O ATOM 226 CB ASN A 17 -1.388 -15.630 -3.013 1.00 0.00 C ATOM 227 CG ASN A 17 -1.131 -16.632 -4.118 1.00 0.00 C ATOM 228 OD1 ASN A 17 -0.726 -16.268 -5.220 1.00 0.00 O ATOM 229 ND2 ASN A 17 -1.370 -17.904 -3.825 1.00 0.00 N ATOM 0 H ASN A 17 -2.800 -13.532 -2.434 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.391 -16.311 -3.223 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.100 -14.635 -3.352 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.760 -15.868 -2.155 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -1.218 -18.627 -4.529 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -1.706 -18.159 -2.896 1.00 0.00 H new ATOM 236 N HIS A 18 -2.980 -15.082 -0.234 1.00 0.00 N ATOM 237 CA HIS A 18 -3.173 -15.367 1.171 1.00 0.00 C ATOM 238 C HIS A 18 -4.137 -14.377 1.789 1.00 0.00 C ATOM 239 O HIS A 18 -3.727 -13.380 2.392 1.00 0.00 O ATOM 240 CB HIS A 18 -1.890 -15.363 1.988 1.00 0.00 C ATOM 241 CG HIS A 18 -0.739 -14.708 1.367 1.00 0.00 C ATOM 242 ND1 HIS A 18 -0.402 -14.867 0.070 1.00 0.00 N ATOM 243 CD2 HIS A 18 0.091 -13.806 1.913 1.00 0.00 C ATOM 244 CE1 HIS A 18 0.604 -14.073 -0.160 1.00 0.00 C ATOM 245 NE2 HIS A 18 0.950 -13.409 0.934 1.00 0.00 N ATOM 0 H HIS A 18 -2.835 -14.096 -0.453 1.00 0.00 H new ATOM 0 HA HIS A 18 -3.576 -16.379 1.202 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.091 -14.874 2.941 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.620 -16.396 2.210 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.080 -13.460 2.936 1.00 0.00 H new ATOM 0 HE1 HIS A 18 1.093 -13.969 -1.117 1.00 0.00 H new ATOM 0 HE2 HIS A 18 1.709 -12.734 1.024 1.00 0.00 H new ATOM 253 N PRO A 19 -5.443 -14.680 1.711 1.00 0.00 N ATOM 254 CA PRO A 19 -6.490 -13.869 2.332 1.00 0.00 C ATOM 255 C PRO A 19 -6.462 -14.103 3.829 1.00 0.00 C ATOM 256 O PRO A 19 -7.484 -14.370 4.461 1.00 0.00 O ATOM 257 CB PRO A 19 -7.764 -14.445 1.737 1.00 0.00 C ATOM 258 CG PRO A 19 -7.425 -15.879 1.543 1.00 0.00 C ATOM 259 CD PRO A 19 -6.001 -15.888 1.077 1.00 0.00 C ATOM 0 HA PRO A 19 -6.387 -12.797 2.163 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -8.615 -14.319 2.406 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -8.024 -13.961 0.796 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -7.539 -16.439 2.471 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -8.083 -16.343 0.808 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -5.477 -16.790 1.394 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -5.931 -15.844 -0.010 1.00 0.00 H new ATOM 267 N ASP A 20 -5.265 -14.018 4.372 1.00 0.00 N ATOM 268 CA ASP A 20 -5.027 -14.232 5.784 1.00 0.00 C ATOM 269 C ASP A 20 -3.692 -13.608 6.198 1.00 0.00 C ATOM 270 O ASP A 20 -3.488 -13.259 7.359 1.00 0.00 O ATOM 271 CB ASP A 20 -5.032 -15.725 6.118 1.00 0.00 C ATOM 272 CG ASP A 20 -6.417 -16.332 6.031 1.00 0.00 C ATOM 273 OD1 ASP A 20 -7.201 -16.165 6.989 1.00 0.00 O ATOM 274 OD2 ASP A 20 -6.720 -16.973 5.004 1.00 0.00 O ATOM 0 H ASP A 20 -4.423 -13.796 3.841 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.832 -13.752 6.340 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.365 -16.250 5.434 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.637 -15.871 7.123 1.00 0.00 H new ATOM 279 N ALA A 21 -2.810 -13.395 5.226 1.00 0.00 N ATOM 280 CA ALA A 21 -1.541 -12.748 5.489 1.00 0.00 C ATOM 281 C ALA A 21 -1.566 -11.381 4.830 1.00 0.00 C ATOM 282 O ALA A 21 -1.667 -11.262 3.609 1.00 0.00 O ATOM 283 CB ALA A 21 -0.373 -13.597 5.015 1.00 0.00 C ATOM 0 H ALA A 21 -2.956 -13.663 4.253 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.397 -12.627 6.563 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.563 -13.080 5.229 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.385 -14.555 5.535 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.458 -13.765 3.941 1.00 0.00 H new ATOM 289 N ILE A 22 -1.554 -10.360 5.662 1.00 0.00 N ATOM 290 CA ILE A 22 -1.658 -8.988 5.191 1.00 0.00 C ATOM 291 C ILE A 22 -0.367 -8.435 4.572 1.00 0.00 C ATOM 292 O ILE A 22 0.674 -8.371 5.225 1.00 0.00 O ATOM 293 CB ILE A 22 -2.099 -8.034 6.322 1.00 0.00 C ATOM 294 CG1 ILE A 22 -3.073 -8.728 7.288 1.00 0.00 C ATOM 295 CG2 ILE A 22 -2.732 -6.783 5.728 1.00 0.00 C ATOM 296 CD1 ILE A 22 -4.235 -9.408 6.598 1.00 0.00 C ATOM 0 H ILE A 22 -1.473 -10.452 6.675 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.412 -9.030 4.405 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.216 -7.748 6.893 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -2.526 -9.468 7.872 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.461 -7.990 7.991 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.041 -6.115 6.532 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.007 -6.275 5.092 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.602 -7.062 5.134 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -4.878 -9.875 7.344 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.807 -8.670 6.036 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.858 -10.170 5.916 1.00 0.00 H new ATOM 308 N LEU A 23 -0.478 -7.966 3.315 1.00 0.00 N ATOM 309 CA LEU A 23 0.648 -7.337 2.635 1.00 0.00 C ATOM 310 C LEU A 23 1.183 -6.236 3.553 1.00 0.00 C ATOM 311 O LEU A 23 0.448 -5.318 3.914 1.00 0.00 O ATOM 312 CB LEU A 23 0.222 -6.724 1.284 1.00 0.00 C ATOM 313 CG LEU A 23 0.392 -7.613 0.041 1.00 0.00 C ATOM 314 CD1 LEU A 23 -0.907 -8.343 -0.265 1.00 0.00 C ATOM 315 CD2 LEU A 23 0.837 -6.777 -1.158 1.00 0.00 C ATOM 0 H LEU A 23 -1.333 -8.014 2.761 1.00 0.00 H new ATOM 0 HA LEU A 23 1.412 -8.086 2.426 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.827 -6.436 1.356 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.794 -5.809 1.129 1.00 0.00 H new ATOM 0 HG LEU A 23 1.165 -8.354 0.245 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.773 -8.969 -1.147 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.182 -8.968 0.585 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.697 -7.616 -0.452 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.952 -7.422 -2.029 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.087 -6.014 -1.368 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.789 -6.297 -0.933 1.00 0.00 H new ATOM 327 N VAL A 24 2.448 -6.321 3.939 1.00 0.00 N ATOM 328 CA VAL A 24 3.033 -5.319 4.817 1.00 0.00 C ATOM 329 C VAL A 24 3.584 -4.163 4.013 1.00 0.00 C ATOM 330 O VAL A 24 3.911 -4.302 2.840 1.00 0.00 O ATOM 331 CB VAL A 24 4.121 -5.919 5.712 1.00 0.00 C ATOM 332 CG1 VAL A 24 4.509 -4.952 6.823 1.00 0.00 C ATOM 333 CG2 VAL A 24 3.633 -7.236 6.277 1.00 0.00 C ATOM 0 H VAL A 24 3.085 -7.068 3.660 1.00 0.00 H new ATOM 0 HA VAL A 24 2.240 -4.947 5.466 1.00 0.00 H new ATOM 0 HB VAL A 24 5.016 -6.099 5.116 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.283 -5.403 7.444 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.887 -4.028 6.386 1.00 0.00 H new ATOM 0 HG13 VAL A 24 3.635 -4.732 7.436 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.405 -7.667 6.915 1.00 0.00 H new ATOM 0 HG22 VAL A 24 2.730 -7.068 6.863 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.413 -7.923 5.460 1.00 0.00 H new ATOM 343 N GLU A 25 3.611 -3.010 4.634 1.00 0.00 N ATOM 344 CA GLU A 25 4.027 -1.807 3.979 1.00 0.00 C ATOM 345 C GLU A 25 5.512 -1.578 4.029 1.00 0.00 C ATOM 346 O GLU A 25 6.114 -1.449 5.095 1.00 0.00 O ATOM 347 CB GLU A 25 3.302 -0.607 4.591 1.00 0.00 C ATOM 348 CG GLU A 25 2.123 -0.121 3.763 1.00 0.00 C ATOM 349 CD GLU A 25 2.500 0.992 2.805 1.00 0.00 C ATOM 350 OE1 GLU A 25 2.934 2.063 3.280 1.00 0.00 O ATOM 351 OE2 GLU A 25 2.354 0.794 1.580 1.00 0.00 O ATOM 0 H GLU A 25 3.343 -2.885 5.610 1.00 0.00 H new ATOM 0 HA GLU A 25 3.763 -1.921 2.927 1.00 0.00 H new ATOM 0 HB2 GLU A 25 2.950 -0.875 5.587 1.00 0.00 H new ATOM 0 HB3 GLU A 25 4.011 0.212 4.713 1.00 0.00 H new ATOM 0 HG2 GLU A 25 1.712 -0.957 3.198 1.00 0.00 H new ATOM 0 HG3 GLU A 25 1.336 0.231 4.430 1.00 0.00 H new ATOM 358 N ASP A 26 6.058 -1.446 2.841 1.00 0.00 N ATOM 359 CA ASP A 26 7.438 -1.126 2.632 1.00 0.00 C ATOM 360 C ASP A 26 8.353 -2.334 2.506 1.00 0.00 C ATOM 361 O ASP A 26 9.021 -2.710 3.464 1.00 0.00 O ATOM 362 CB ASP A 26 7.943 -0.170 3.709 1.00 0.00 C ATOM 363 CG ASP A 26 8.808 0.937 3.149 1.00 0.00 C ATOM 364 OD1 ASP A 26 10.013 0.693 2.925 1.00 0.00 O ATOM 365 OD2 ASP A 26 8.284 2.050 2.936 1.00 0.00 O ATOM 0 H ASP A 26 5.533 -1.563 1.974 1.00 0.00 H new ATOM 0 HA ASP A 26 7.477 -0.632 1.661 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.091 0.268 4.228 1.00 0.00 H new ATOM 0 HB3 ASP A 26 8.513 -0.732 4.449 1.00 0.00 H new ATOM 370 N TYR A 27 8.373 -2.934 1.314 1.00 0.00 N ATOM 371 CA TYR A 27 9.219 -4.095 1.054 1.00 0.00 C ATOM 372 C TYR A 27 10.647 -3.677 0.751 1.00 0.00 C ATOM 373 O TYR A 27 10.984 -3.355 -0.387 1.00 0.00 O ATOM 374 CB TYR A 27 8.687 -4.922 -0.119 1.00 0.00 C ATOM 375 CG TYR A 27 9.158 -4.469 -1.484 1.00 0.00 C ATOM 376 CD1 TYR A 27 8.747 -3.255 -2.017 1.00 0.00 C ATOM 377 CD2 TYR A 27 10.018 -5.258 -2.235 1.00 0.00 C ATOM 378 CE1 TYR A 27 9.180 -2.839 -3.261 1.00 0.00 C ATOM 379 CE2 TYR A 27 10.456 -4.850 -3.481 1.00 0.00 C ATOM 380 CZ TYR A 27 10.034 -3.641 -3.989 1.00 0.00 C ATOM 381 OH TYR A 27 10.466 -3.230 -5.230 1.00 0.00 O ATOM 0 H TYR A 27 7.813 -2.634 0.516 1.00 0.00 H new ATOM 0 HA TYR A 27 9.204 -4.704 1.958 1.00 0.00 H new ATOM 0 HB2 TYR A 27 8.982 -5.961 0.025 1.00 0.00 H new ATOM 0 HB3 TYR A 27 7.598 -4.895 -0.099 1.00 0.00 H new ATOM 0 HD1 TYR A 27 8.078 -2.625 -1.450 1.00 0.00 H new ATOM 0 HD2 TYR A 27 10.350 -6.206 -1.839 1.00 0.00 H new ATOM 0 HE1 TYR A 27 8.852 -1.891 -3.661 1.00 0.00 H new ATOM 0 HE2 TYR A 27 11.125 -5.476 -4.053 1.00 0.00 H new ATOM 0 HH TYR A 27 11.063 -3.908 -5.610 1.00 0.00 H new ATOM 391 N ARG A 28 11.501 -3.710 1.765 1.00 0.00 N ATOM 392 CA ARG A 28 12.909 -3.365 1.592 1.00 0.00 C ATOM 393 C ARG A 28 13.107 -2.203 0.616 1.00 0.00 C ATOM 394 O ARG A 28 14.103 -2.147 -0.106 1.00 0.00 O ATOM 395 CB ARG A 28 13.655 -4.593 1.084 1.00 0.00 C ATOM 396 CG ARG A 28 13.922 -5.624 2.166 1.00 0.00 C ATOM 397 CD ARG A 28 13.474 -7.014 1.745 1.00 0.00 C ATOM 398 NE ARG A 28 14.581 -7.811 1.220 1.00 0.00 N ATOM 399 CZ ARG A 28 14.879 -7.918 -0.074 1.00 0.00 C ATOM 400 NH1 ARG A 28 14.163 -7.273 -0.988 1.00 0.00 N ATOM 401 NH2 ARG A 28 15.900 -8.672 -0.458 1.00 0.00 N ATOM 0 H ARG A 28 11.245 -3.972 2.717 1.00 0.00 H new ATOM 0 HA ARG A 28 13.300 -3.045 2.558 1.00 0.00 H new ATOM 0 HB2 ARG A 28 13.076 -5.056 0.285 1.00 0.00 H new ATOM 0 HB3 ARG A 28 14.604 -4.279 0.649 1.00 0.00 H new ATOM 0 HG2 ARG A 28 14.987 -5.640 2.398 1.00 0.00 H new ATOM 0 HG3 ARG A 28 13.401 -5.336 3.079 1.00 0.00 H new ATOM 0 HD2 ARG A 28 13.032 -7.526 2.599 1.00 0.00 H new ATOM 0 HD3 ARG A 28 12.696 -6.930 0.986 1.00 0.00 H new ATOM 0 HE ARG A 28 15.163 -8.318 1.887 1.00 0.00 H new ATOM 0 HH11 ARG A 28 13.377 -6.689 -0.702 1.00 0.00 H new ATOM 0 HH12 ARG A 28 14.399 -7.361 -1.976 1.00 0.00 H new ATOM 0 HH21 ARG A 28 16.456 -9.169 0.237 1.00 0.00 H new ATOM 0 HH22 ARG A 28 16.129 -8.755 -1.449 1.00 0.00 H new ATOM 415 N ALA A 29 12.148 -1.288 0.597 1.00 0.00 N ATOM 416 CA ALA A 29 12.200 -0.133 -0.291 1.00 0.00 C ATOM 417 C ALA A 29 10.981 0.745 -0.070 1.00 0.00 C ATOM 418 O ALA A 29 11.099 1.918 0.282 1.00 0.00 O ATOM 419 CB ALA A 29 12.275 -0.580 -1.743 1.00 0.00 C ATOM 0 H ALA A 29 11.319 -1.323 1.190 1.00 0.00 H new ATOM 0 HA ALA A 29 13.096 0.444 -0.064 1.00 0.00 H new ATOM 0 HB1 ALA A 29 12.313 0.295 -2.392 1.00 0.00 H new ATOM 0 HB2 ALA A 29 13.171 -1.182 -1.893 1.00 0.00 H new ATOM 0 HB3 ALA A 29 11.394 -1.174 -1.987 1.00 0.00 H new ATOM 425 N GLY A 30 9.805 0.156 -0.260 1.00 0.00 N ATOM 426 CA GLY A 30 8.579 0.890 -0.053 1.00 0.00 C ATOM 427 C GLY A 30 7.382 0.266 -0.735 1.00 0.00 C ATOM 428 O GLY A 30 7.529 -0.644 -1.548 1.00 0.00 O ATOM 0 H GLY A 30 9.683 -0.813 -0.553 1.00 0.00 H new ATOM 0 HA2 GLY A 30 8.383 0.960 1.017 1.00 0.00 H new ATOM 0 HA3 GLY A 30 8.707 1.908 -0.421 1.00 0.00 H new ATOM 432 N ASP A 31 6.190 0.754 -0.375 1.00 0.00 N ATOM 433 CA ASP A 31 4.923 0.253 -0.916 1.00 0.00 C ATOM 434 C ASP A 31 4.381 -0.849 0.003 1.00 0.00 C ATOM 435 O ASP A 31 4.380 -0.681 1.218 1.00 0.00 O ATOM 436 CB ASP A 31 5.071 -0.255 -2.364 1.00 0.00 C ATOM 437 CG ASP A 31 5.889 0.659 -3.253 1.00 0.00 C ATOM 438 OD1 ASP A 31 6.533 1.589 -2.725 1.00 0.00 O ATOM 439 OD2 ASP A 31 5.889 0.439 -4.482 1.00 0.00 O ATOM 0 H ASP A 31 6.077 1.509 0.301 1.00 0.00 H new ATOM 0 HA ASP A 31 4.213 1.079 -0.950 1.00 0.00 H new ATOM 0 HB2 ASP A 31 5.535 -1.241 -2.347 1.00 0.00 H new ATOM 0 HB3 ASP A 31 4.079 -0.377 -2.799 1.00 0.00 H new ATOM 444 N MET A 32 3.891 -1.952 -0.584 1.00 0.00 N ATOM 445 CA MET A 32 3.329 -3.069 0.188 1.00 0.00 C ATOM 446 C MET A 32 3.932 -4.402 -0.270 1.00 0.00 C ATOM 447 O MET A 32 4.170 -4.589 -1.451 1.00 0.00 O ATOM 448 CB MET A 32 1.810 -3.105 0.030 1.00 0.00 C ATOM 449 CG MET A 32 1.097 -1.977 0.758 1.00 0.00 C ATOM 450 SD MET A 32 0.137 -0.922 -0.347 1.00 0.00 S ATOM 451 CE MET A 32 -0.903 -0.057 0.826 1.00 0.00 C ATOM 0 H MET A 32 3.873 -2.093 -1.594 1.00 0.00 H new ATOM 0 HA MET A 32 3.577 -2.918 1.239 1.00 0.00 H new ATOM 0 HB2 MET A 32 1.562 -3.056 -1.030 1.00 0.00 H new ATOM 0 HB3 MET A 32 1.437 -4.059 0.401 1.00 0.00 H new ATOM 0 HG2 MET A 32 0.435 -2.400 1.513 1.00 0.00 H new ATOM 0 HG3 MET A 32 1.833 -1.369 1.284 1.00 0.00 H new ATOM 0 HE1 MET A 32 -1.592 0.595 0.289 1.00 0.00 H new ATOM 0 HE2 MET A 32 -1.470 -0.780 1.412 1.00 0.00 H new ATOM 0 HE3 MET A 32 -0.281 0.542 1.492 1.00 0.00 H new ATOM 461 N ILE A 33 4.216 -5.319 0.669 1.00 0.00 N ATOM 462 CA ILE A 33 4.827 -6.625 0.378 1.00 0.00 C ATOM 463 C ILE A 33 3.992 -7.730 1.025 1.00 0.00 C ATOM 464 O ILE A 33 3.662 -7.646 2.199 1.00 0.00 O ATOM 465 CB ILE A 33 6.258 -6.624 0.981 1.00 0.00 C ATOM 466 CG1 ILE A 33 7.230 -7.461 0.159 1.00 0.00 C ATOM 467 CG2 ILE A 33 6.252 -7.091 2.425 1.00 0.00 C ATOM 468 CD1 ILE A 33 6.949 -8.933 0.217 1.00 0.00 C ATOM 0 H ILE A 33 4.026 -5.173 1.660 1.00 0.00 H new ATOM 0 HA ILE A 33 4.870 -6.801 -0.697 1.00 0.00 H new ATOM 0 HB ILE A 33 6.604 -5.591 0.953 1.00 0.00 H new ATOM 0 HG12 ILE A 33 7.192 -7.132 -0.880 1.00 0.00 H new ATOM 0 HG13 ILE A 33 8.244 -7.279 0.514 1.00 0.00 H new ATOM 0 HG21 ILE A 33 7.269 -7.078 2.816 1.00 0.00 H new ATOM 0 HG22 ILE A 33 5.626 -6.426 3.020 1.00 0.00 H new ATOM 0 HG23 ILE A 33 5.856 -8.105 2.478 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.679 -9.467 -0.391 1.00 0.00 H new ATOM 0 HD12 ILE A 33 7.016 -9.276 1.250 1.00 0.00 H new ATOM 0 HD13 ILE A 33 5.947 -9.127 -0.166 1.00 0.00 H new ATOM 480 N CYS A 34 3.675 -8.777 0.285 1.00 0.00 N ATOM 481 CA CYS A 34 2.908 -9.876 0.842 1.00 0.00 C ATOM 482 C CYS A 34 3.860 -10.858 1.511 1.00 0.00 C ATOM 483 O CYS A 34 4.545 -11.616 0.848 1.00 0.00 O ATOM 484 CB CYS A 34 2.114 -10.514 -0.263 1.00 0.00 C ATOM 485 SG CYS A 34 0.694 -11.467 0.289 1.00 0.00 S ATOM 0 H CYS A 34 3.934 -8.889 -0.695 1.00 0.00 H new ATOM 0 HA CYS A 34 2.209 -9.527 1.602 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.770 -9.734 -0.942 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.773 -11.167 -0.836 1.00 0.00 H new ATOM 490 N PRO A 35 3.907 -10.868 2.847 1.00 0.00 N ATOM 491 CA PRO A 35 4.814 -11.736 3.596 1.00 0.00 C ATOM 492 C PRO A 35 4.796 -13.188 3.165 1.00 0.00 C ATOM 493 O PRO A 35 5.701 -13.942 3.510 1.00 0.00 O ATOM 494 CB PRO A 35 4.334 -11.608 5.052 1.00 0.00 C ATOM 495 CG PRO A 35 3.026 -10.897 4.987 1.00 0.00 C ATOM 496 CD PRO A 35 3.071 -10.059 3.743 1.00 0.00 C ATOM 0 HA PRO A 35 5.847 -11.428 3.432 1.00 0.00 H new ATOM 0 HB2 PRO A 35 4.223 -12.589 5.515 1.00 0.00 H new ATOM 0 HB3 PRO A 35 5.053 -11.051 5.653 1.00 0.00 H new ATOM 0 HG2 PRO A 35 2.198 -11.605 4.950 1.00 0.00 H new ATOM 0 HG3 PRO A 35 2.875 -10.276 5.870 1.00 0.00 H new ATOM 0 HD2 PRO A 35 2.076 -9.892 3.330 1.00 0.00 H new ATOM 0 HD3 PRO A 35 3.507 -9.078 3.930 1.00 0.00 H new ATOM 504 N GLU A 36 3.785 -13.594 2.426 1.00 0.00 N ATOM 505 CA GLU A 36 3.698 -14.981 2.011 1.00 0.00 C ATOM 506 C GLU A 36 4.148 -15.198 0.587 1.00 0.00 C ATOM 507 O GLU A 36 5.034 -16.009 0.362 1.00 0.00 O ATOM 508 CB GLU A 36 2.300 -15.522 2.220 1.00 0.00 C ATOM 509 CG GLU A 36 1.937 -15.799 3.676 1.00 0.00 C ATOM 510 CD GLU A 36 2.944 -15.241 4.665 1.00 0.00 C ATOM 511 OE1 GLU A 36 4.011 -15.863 4.837 1.00 0.00 O ATOM 512 OE2 GLU A 36 2.662 -14.182 5.265 1.00 0.00 O ATOM 0 H GLU A 36 3.023 -12.997 2.104 1.00 0.00 H new ATOM 0 HA GLU A 36 4.389 -15.537 2.645 1.00 0.00 H new ATOM 0 HB2 GLU A 36 1.584 -14.810 1.810 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.193 -16.445 1.651 1.00 0.00 H new ATOM 0 HG2 GLU A 36 0.957 -15.371 3.886 1.00 0.00 H new ATOM 0 HG3 GLU A 36 1.853 -16.876 3.823 1.00 0.00 H new ATOM 519 N CYS A 37 3.682 -14.414 -0.377 1.00 0.00 N ATOM 520 CA CYS A 37 4.228 -14.569 -1.711 1.00 0.00 C ATOM 521 C CYS A 37 5.257 -13.478 -1.880 1.00 0.00 C ATOM 522 O CYS A 37 6.118 -13.546 -2.733 1.00 0.00 O ATOM 523 CB CYS A 37 3.189 -14.560 -2.843 1.00 0.00 C ATOM 524 SG CYS A 37 1.918 -13.280 -2.748 1.00 0.00 S ATOM 0 H CYS A 37 2.963 -13.699 -0.268 1.00 0.00 H new ATOM 0 HA CYS A 37 4.669 -15.562 -1.796 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.716 -14.450 -3.791 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.696 -15.532 -2.863 1.00 0.00 H new ATOM 0 HG CYS A 37 1.114 -13.391 -3.763 1.00 0.00 H new ATOM 529 N GLY A 38 5.138 -12.478 -1.011 1.00 0.00 N ATOM 530 CA GLY A 38 6.034 -11.348 -0.967 1.00 0.00 C ATOM 531 C GLY A 38 5.859 -10.373 -2.113 1.00 0.00 C ATOM 532 O GLY A 38 6.803 -9.710 -2.547 1.00 0.00 O ATOM 0 H GLY A 38 4.399 -12.439 -0.309 1.00 0.00 H new ATOM 0 HA2 GLY A 38 5.885 -10.817 -0.027 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.061 -11.713 -0.968 1.00 0.00 H new ATOM 536 N LEU A 39 4.639 -10.305 -2.588 1.00 0.00 N ATOM 537 CA LEU A 39 4.259 -9.435 -3.686 1.00 0.00 C ATOM 538 C LEU A 39 4.186 -7.979 -3.245 1.00 0.00 C ATOM 539 O LEU A 39 3.755 -7.675 -2.133 1.00 0.00 O ATOM 540 CB LEU A 39 2.889 -9.855 -4.187 1.00 0.00 C ATOM 541 CG LEU A 39 1.765 -9.201 -3.402 1.00 0.00 C ATOM 542 CD1 LEU A 39 1.314 -7.944 -4.091 1.00 0.00 C ATOM 543 CD2 LEU A 39 0.622 -10.148 -3.172 1.00 0.00 C ATOM 0 H LEU A 39 3.866 -10.860 -2.220 1.00 0.00 H new ATOM 0 HA LEU A 39 5.012 -9.522 -4.469 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.794 -9.593 -5.241 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.795 -10.939 -4.118 1.00 0.00 H new ATOM 0 HG LEU A 39 2.149 -8.932 -2.418 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.508 -7.484 -3.519 1.00 0.00 H new ATOM 0 HD12 LEU A 39 2.150 -7.249 -4.163 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.956 -8.186 -5.092 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.161 -9.642 -2.607 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.223 -10.477 -4.132 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.974 -11.013 -2.610 1.00 0.00 H new ATOM 555 N VAL A 40 4.638 -7.090 -4.103 1.00 0.00 N ATOM 556 CA VAL A 40 4.653 -5.695 -3.790 1.00 0.00 C ATOM 557 C VAL A 40 3.616 -4.966 -4.594 1.00 0.00 C ATOM 558 O VAL A 40 3.380 -5.283 -5.759 1.00 0.00 O ATOM 559 CB VAL A 40 6.043 -5.098 -4.018 1.00 0.00 C ATOM 560 CG1 VAL A 40 6.095 -3.653 -3.544 1.00 0.00 C ATOM 561 CG2 VAL A 40 7.075 -5.959 -3.302 1.00 0.00 C ATOM 0 H VAL A 40 5.001 -7.321 -5.028 1.00 0.00 H new ATOM 0 HA VAL A 40 4.411 -5.578 -2.734 1.00 0.00 H new ATOM 0 HB VAL A 40 6.268 -5.091 -5.084 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.093 -3.249 -3.716 1.00 0.00 H new ATOM 0 HG12 VAL A 40 5.364 -3.062 -4.097 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.865 -3.611 -2.479 1.00 0.00 H new ATOM 0 HG21 VAL A 40 8.069 -5.541 -3.459 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.854 -5.980 -2.235 1.00 0.00 H new ATOM 0 HG23 VAL A 40 7.041 -6.974 -3.699 1.00 0.00 H new ATOM 571 N VAL A 41 3.001 -3.982 -3.973 1.00 0.00 N ATOM 572 CA VAL A 41 1.991 -3.194 -4.624 1.00 0.00 C ATOM 573 C VAL A 41 1.925 -1.811 -3.984 1.00 0.00 C ATOM 574 O VAL A 41 1.533 -1.693 -2.822 1.00 0.00 O ATOM 575 CB VAL A 41 0.589 -3.810 -4.487 1.00 0.00 C ATOM 576 CG1 VAL A 41 -0.312 -3.385 -5.633 1.00 0.00 C ATOM 577 CG2 VAL A 41 0.670 -5.307 -4.396 1.00 0.00 C ATOM 0 H VAL A 41 3.190 -3.711 -3.008 1.00 0.00 H new ATOM 0 HA VAL A 41 2.267 -3.148 -5.677 1.00 0.00 H new ATOM 0 HB VAL A 41 0.149 -3.437 -3.562 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.296 -3.836 -5.509 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.408 -2.299 -5.637 1.00 0.00 H new ATOM 0 HG13 VAL A 41 0.121 -3.714 -6.578 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.334 -5.721 -4.300 1.00 0.00 H new ATOM 0 HG22 VAL A 41 1.140 -5.701 -5.297 1.00 0.00 H new ATOM 0 HG23 VAL A 41 1.263 -5.587 -3.525 1.00 0.00 H new ATOM 587 N GLY A 42 2.290 -0.768 -4.715 1.00 0.00 N ATOM 588 CA GLY A 42 2.227 0.559 -4.136 1.00 0.00 C ATOM 589 C GLY A 42 3.212 1.529 -4.744 1.00 0.00 C ATOM 590 O GLY A 42 3.872 1.224 -5.736 1.00 0.00 O ATOM 0 H GLY A 42 2.622 -0.813 -5.678 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.218 0.953 -4.259 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.413 0.488 -3.064 1.00 0.00 H new ATOM 594 N ASP A 43 3.293 2.709 -4.144 1.00 0.00 N ATOM 595 CA ASP A 43 4.178 3.759 -4.617 1.00 0.00 C ATOM 596 C ASP A 43 3.716 4.262 -5.980 1.00 0.00 C ATOM 597 O ASP A 43 4.497 4.336 -6.929 1.00 0.00 O ATOM 598 CB ASP A 43 5.628 3.279 -4.692 1.00 0.00 C ATOM 599 CG ASP A 43 6.565 4.349 -5.218 1.00 0.00 C ATOM 600 OD1 ASP A 43 6.919 5.260 -4.441 1.00 0.00 O ATOM 601 OD2 ASP A 43 6.946 4.276 -6.406 1.00 0.00 O ATOM 0 H ASP A 43 2.749 2.962 -3.319 1.00 0.00 H new ATOM 0 HA ASP A 43 4.136 4.579 -3.900 1.00 0.00 H new ATOM 0 HB2 ASP A 43 5.957 2.968 -3.700 1.00 0.00 H new ATOM 0 HB3 ASP A 43 5.685 2.402 -5.336 1.00 0.00 H new ATOM 606 N ARG A 44 2.433 4.597 -6.071 1.00 0.00 N ATOM 607 CA ARG A 44 1.859 5.083 -7.319 1.00 0.00 C ATOM 608 C ARG A 44 1.943 6.606 -7.412 1.00 0.00 C ATOM 609 O ARG A 44 1.240 7.220 -8.213 1.00 0.00 O ATOM 610 CB ARG A 44 0.402 4.631 -7.444 1.00 0.00 C ATOM 611 CG ARG A 44 0.162 3.212 -6.948 1.00 0.00 C ATOM 612 CD ARG A 44 -0.463 3.202 -5.563 1.00 0.00 C ATOM 613 NE ARG A 44 -1.849 2.737 -5.590 1.00 0.00 N ATOM 614 CZ ARG A 44 -2.203 1.468 -5.770 1.00 0.00 C ATOM 615 NH1 ARG A 44 -1.279 0.529 -5.936 1.00 0.00 N ATOM 616 NH2 ARG A 44 -3.486 1.135 -5.789 1.00 0.00 N ATOM 0 H ARG A 44 1.772 4.541 -5.296 1.00 0.00 H new ATOM 0 HA ARG A 44 2.438 4.660 -8.140 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -0.232 5.316 -6.882 1.00 0.00 H new ATOM 0 HB3 ARG A 44 0.097 4.699 -8.488 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -0.490 2.687 -7.646 1.00 0.00 H new ATOM 0 HG3 ARG A 44 1.107 2.669 -6.925 1.00 0.00 H new ATOM 0 HD2 ARG A 44 0.122 2.559 -4.906 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -0.426 4.206 -5.141 1.00 0.00 H new ATOM 0 HE ARG A 44 -2.589 3.428 -5.463 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -0.290 0.779 -5.926 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -1.558 -0.442 -6.074 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -4.201 1.852 -5.666 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -3.758 0.162 -5.927 1.00 0.00 H new ATOM 630 N VAL A 45 2.814 7.203 -6.594 1.00 0.00 N ATOM 631 CA VAL A 45 3.017 8.657 -6.571 1.00 0.00 C ATOM 632 C VAL A 45 1.721 9.413 -6.269 1.00 0.00 C ATOM 633 O VAL A 45 1.617 10.086 -5.242 1.00 0.00 O ATOM 634 CB VAL A 45 3.629 9.203 -7.891 1.00 0.00 C ATOM 635 CG1 VAL A 45 4.932 9.934 -7.604 1.00 0.00 C ATOM 636 CG2 VAL A 45 3.859 8.095 -8.916 1.00 0.00 C ATOM 0 H VAL A 45 3.398 6.695 -5.930 1.00 0.00 H new ATOM 0 HA VAL A 45 3.730 8.832 -5.766 1.00 0.00 H new ATOM 0 HB VAL A 45 2.911 9.902 -8.320 1.00 0.00 H new ATOM 0 HG11 VAL A 45 5.350 10.312 -8.537 1.00 0.00 H new ATOM 0 HG12 VAL A 45 4.740 10.768 -6.929 1.00 0.00 H new ATOM 0 HG13 VAL A 45 5.640 9.247 -7.140 1.00 0.00 H new ATOM 0 HG21 VAL A 45 4.288 8.522 -9.823 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.545 7.355 -8.504 1.00 0.00 H new ATOM 0 HG23 VAL A 45 2.909 7.617 -9.154 1.00 0.00 H new ATOM 646 N ILE A 46 0.746 9.309 -7.171 1.00 0.00 N ATOM 647 CA ILE A 46 -0.543 9.986 -7.023 1.00 0.00 C ATOM 648 C ILE A 46 -0.459 11.421 -7.535 1.00 0.00 C ATOM 649 O ILE A 46 -0.933 12.356 -6.887 1.00 0.00 O ATOM 650 CB ILE A 46 -1.046 9.996 -5.560 1.00 0.00 C ATOM 651 CG1 ILE A 46 -0.991 8.587 -4.966 1.00 0.00 C ATOM 652 CG2 ILE A 46 -2.465 10.547 -5.490 1.00 0.00 C ATOM 653 CD1 ILE A 46 -1.792 7.570 -5.748 1.00 0.00 C ATOM 0 H ILE A 46 0.826 8.755 -8.023 1.00 0.00 H new ATOM 0 HA ILE A 46 -1.258 9.419 -7.619 1.00 0.00 H new ATOM 0 HB ILE A 46 -0.393 10.644 -4.975 1.00 0.00 H new ATOM 0 HG12 ILE A 46 0.048 8.261 -4.920 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -1.361 8.619 -3.941 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -2.804 10.547 -4.454 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -2.479 11.566 -5.877 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -3.128 9.922 -6.089 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -1.707 6.594 -5.270 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -2.839 7.872 -5.773 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -1.408 7.509 -6.766 1.00 0.00 H new ATOM 665 N ASP A 47 0.148 11.584 -8.707 1.00 0.00 N ATOM 666 CA ASP A 47 0.298 12.899 -9.318 1.00 0.00 C ATOM 667 C ASP A 47 -0.566 13.018 -10.571 1.00 0.00 C ATOM 668 O ASP A 47 -0.181 12.567 -11.649 1.00 0.00 O ATOM 669 CB ASP A 47 1.765 13.157 -9.669 1.00 0.00 C ATOM 670 CG ASP A 47 2.314 12.144 -10.657 1.00 0.00 C ATOM 671 OD1 ASP A 47 2.781 11.074 -10.212 1.00 0.00 O ATOM 672 OD2 ASP A 47 2.279 12.422 -11.874 1.00 0.00 O ATOM 0 H ASP A 47 0.545 10.819 -9.253 1.00 0.00 H new ATOM 0 HA ASP A 47 -0.033 13.647 -8.598 1.00 0.00 H new ATOM 0 HB2 ASP A 47 1.864 14.158 -10.088 1.00 0.00 H new ATOM 0 HB3 ASP A 47 2.363 13.132 -8.758 1.00 0.00 H new ATOM 677 N VAL A 48 -1.738 13.626 -10.421 1.00 0.00 N ATOM 678 CA VAL A 48 -2.654 13.804 -11.540 1.00 0.00 C ATOM 679 C VAL A 48 -2.458 15.167 -12.194 1.00 0.00 C ATOM 680 O VAL A 48 -1.909 16.085 -11.584 1.00 0.00 O ATOM 681 CB VAL A 48 -4.122 13.667 -11.095 1.00 0.00 C ATOM 682 CG1 VAL A 48 -5.044 13.613 -12.305 1.00 0.00 C ATOM 683 CG2 VAL A 48 -4.304 12.435 -10.222 1.00 0.00 C ATOM 0 H VAL A 48 -2.075 14.003 -9.535 1.00 0.00 H new ATOM 0 HA VAL A 48 -2.429 13.019 -12.262 1.00 0.00 H new ATOM 0 HB VAL A 48 -4.386 14.544 -10.504 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -6.077 13.516 -11.971 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -4.935 14.528 -12.887 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -4.781 12.756 -12.925 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -5.348 12.356 -9.918 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -4.021 11.545 -10.785 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -3.674 12.520 -9.337 1.00 0.00 H new ATOM 693 N GLY A 49 -2.906 15.292 -13.439 1.00 0.00 N ATOM 694 CA GLY A 49 -2.767 16.548 -14.153 1.00 0.00 C ATOM 695 C GLY A 49 -4.098 17.235 -14.389 1.00 0.00 C ATOM 696 O GLY A 49 -4.292 17.892 -15.412 1.00 0.00 O ATOM 0 H GLY A 49 -3.362 14.547 -13.966 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -2.114 17.213 -13.587 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.282 16.365 -15.112 1.00 0.00 H new ATOM 700 N SER A 50 -5.019 17.087 -13.439 1.00 0.00 N ATOM 701 CA SER A 50 -6.337 17.703 -13.551 1.00 0.00 C ATOM 702 C SER A 50 -7.199 17.380 -12.334 1.00 0.00 C ATOM 703 O SER A 50 -8.388 17.088 -12.463 1.00 0.00 O ATOM 704 CB SER A 50 -7.038 17.228 -14.828 1.00 0.00 C ATOM 705 OG SER A 50 -7.767 18.284 -15.432 1.00 0.00 O ATOM 0 H SER A 50 -4.876 16.547 -12.585 1.00 0.00 H new ATOM 0 HA SER A 50 -6.201 18.783 -13.598 1.00 0.00 H new ATOM 0 HB2 SER A 50 -6.299 16.843 -15.531 1.00 0.00 H new ATOM 0 HB3 SER A 50 -7.712 16.405 -14.592 1.00 0.00 H new ATOM 0 HG SER A 50 -8.204 17.956 -16.246 1.00 0.00 H new ATOM 711 N GLU A 51 -6.594 17.439 -11.152 1.00 0.00 N ATOM 712 CA GLU A 51 -7.312 17.152 -9.913 1.00 0.00 C ATOM 713 C GLU A 51 -7.077 18.240 -8.863 1.00 0.00 C ATOM 714 O GLU A 51 -7.535 18.120 -7.727 1.00 0.00 O ATOM 715 CB GLU A 51 -6.884 15.791 -9.358 1.00 0.00 C ATOM 716 CG GLU A 51 -7.917 14.695 -9.570 1.00 0.00 C ATOM 717 CD GLU A 51 -8.700 14.382 -8.311 1.00 0.00 C ATOM 718 OE1 GLU A 51 -8.089 13.889 -7.340 1.00 0.00 O ATOM 719 OE2 GLU A 51 -9.924 14.630 -8.296 1.00 0.00 O ATOM 0 H GLU A 51 -5.612 17.682 -11.025 1.00 0.00 H new ATOM 0 HA GLU A 51 -8.377 17.131 -10.144 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -5.948 15.493 -9.831 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -6.685 15.889 -8.291 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -8.607 14.999 -10.357 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -7.416 13.791 -9.917 1.00 0.00 H new ATOM 726 N TRP A 52 -6.367 19.298 -9.246 1.00 0.00 N ATOM 727 CA TRP A 52 -6.082 20.401 -8.330 1.00 0.00 C ATOM 728 C TRP A 52 -5.241 19.926 -7.145 1.00 0.00 C ATOM 729 O TRP A 52 -4.025 20.114 -7.123 1.00 0.00 O ATOM 730 CB TRP A 52 -7.387 21.031 -7.837 1.00 0.00 C ATOM 731 CG TRP A 52 -8.232 21.586 -8.940 1.00 0.00 C ATOM 732 CD1 TRP A 52 -7.796 22.212 -10.073 1.00 0.00 C ATOM 733 CD2 TRP A 52 -9.662 21.567 -9.018 1.00 0.00 C ATOM 734 NE1 TRP A 52 -8.867 22.582 -10.850 1.00 0.00 N ATOM 735 CE2 TRP A 52 -10.024 22.197 -10.224 1.00 0.00 C ATOM 736 CE3 TRP A 52 -10.672 21.077 -8.185 1.00 0.00 C ATOM 737 CZ2 TRP A 52 -11.351 22.350 -10.616 1.00 0.00 C ATOM 738 CZ3 TRP A 52 -11.989 21.229 -8.575 1.00 0.00 C ATOM 739 CH2 TRP A 52 -12.319 21.860 -9.782 1.00 0.00 C ATOM 0 H TRP A 52 -5.979 19.416 -10.182 1.00 0.00 H new ATOM 0 HA TRP A 52 -5.509 21.154 -8.872 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -7.961 20.281 -7.292 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -7.153 21.829 -7.132 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -6.760 22.390 -10.322 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -8.810 23.065 -11.747 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -10.427 20.588 -7.253 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -11.607 22.838 -11.545 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -12.777 20.855 -7.939 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -13.358 21.962 -10.059 1.00 0.00 H new ATOM 750 N ARG A 53 -5.895 19.311 -6.164 1.00 0.00 N ATOM 751 CA ARG A 53 -5.206 18.810 -4.979 1.00 0.00 C ATOM 752 C ARG A 53 -4.520 19.944 -4.223 1.00 0.00 C ATOM 753 O ARG A 53 -3.591 20.571 -4.730 1.00 0.00 O ATOM 754 CB ARG A 53 -4.176 17.749 -5.373 1.00 0.00 C ATOM 755 CG ARG A 53 -4.072 16.604 -4.378 1.00 0.00 C ATOM 756 CD ARG A 53 -3.259 17.000 -3.157 1.00 0.00 C ATOM 757 NE ARG A 53 -3.154 15.907 -2.192 1.00 0.00 N ATOM 758 CZ ARG A 53 -2.661 16.049 -0.964 1.00 0.00 C ATOM 759 NH1 ARG A 53 -2.227 17.232 -0.547 1.00 0.00 N ATOM 760 NH2 ARG A 53 -2.600 15.004 -0.149 1.00 0.00 N ATOM 0 H ARG A 53 -6.902 19.148 -6.166 1.00 0.00 H new ATOM 0 HA ARG A 53 -5.950 18.360 -4.322 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -4.437 17.346 -6.352 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -3.199 18.222 -5.473 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -5.071 16.298 -4.068 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -3.610 15.742 -4.860 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -2.260 17.305 -3.470 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -3.721 17.863 -2.678 1.00 0.00 H new ATOM 0 HE ARG A 53 -3.477 14.982 -2.476 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -2.270 18.039 -1.169 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -1.850 17.334 0.395 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -2.931 14.092 -0.464 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -2.222 15.113 0.792 1.00 0.00 H new ATOM 774 N THR A 54 -4.986 20.200 -3.003 1.00 0.00 N ATOM 775 CA THR A 54 -4.417 21.258 -2.174 1.00 0.00 C ATOM 776 C THR A 54 -4.523 20.903 -0.694 1.00 0.00 C ATOM 777 O THR A 54 -4.880 19.780 -0.340 1.00 0.00 O ATOM 778 CB THR A 54 -5.126 22.586 -2.446 1.00 0.00 C ATOM 779 OG1 THR A 54 -5.773 22.561 -3.706 1.00 0.00 O ATOM 780 CG2 THR A 54 -4.191 23.776 -2.435 1.00 0.00 C ATOM 0 H THR A 54 -5.755 19.690 -2.568 1.00 0.00 H new ATOM 0 HA THR A 54 -3.363 21.360 -2.430 1.00 0.00 H new ATOM 0 HB THR A 54 -5.845 22.701 -1.635 1.00 0.00 H new ATOM 0 HG1 THR A 54 -6.222 23.418 -3.860 1.00 0.00 H new ATOM 0 HG21 THR A 54 -4.757 24.686 -2.634 1.00 0.00 H new ATOM 0 HG22 THR A 54 -3.712 23.853 -1.459 1.00 0.00 H new ATOM 0 HG23 THR A 54 -3.429 23.647 -3.204 1.00 0.00 H new ATOM 788 N PHE A 55 -4.210 21.867 0.164 1.00 0.00 N ATOM 789 CA PHE A 55 -4.271 21.654 1.608 1.00 0.00 C ATOM 790 C PHE A 55 -5.343 22.533 2.245 1.00 0.00 C ATOM 791 O PHE A 55 -5.083 23.248 3.213 1.00 0.00 O ATOM 792 CB PHE A 55 -2.909 21.943 2.246 1.00 0.00 C ATOM 793 CG PHE A 55 -2.221 23.154 1.684 1.00 0.00 C ATOM 794 CD1 PHE A 55 -2.513 24.420 2.166 1.00 0.00 C ATOM 795 CD2 PHE A 55 -1.282 23.025 0.673 1.00 0.00 C ATOM 796 CE1 PHE A 55 -1.881 25.535 1.650 1.00 0.00 C ATOM 797 CE2 PHE A 55 -0.647 24.138 0.153 1.00 0.00 C ATOM 798 CZ PHE A 55 -0.947 25.394 0.642 1.00 0.00 C ATOM 0 H PHE A 55 -3.912 22.802 -0.113 1.00 0.00 H new ATOM 0 HA PHE A 55 -4.533 20.611 1.785 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -3.042 22.078 3.319 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -2.264 21.075 2.112 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -3.243 24.536 2.954 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -1.044 22.045 0.287 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -2.117 26.516 2.034 1.00 0.00 H new ATOM 0 HE2 PHE A 55 0.083 24.025 -0.635 1.00 0.00 H new ATOM 0 HZ PHE A 55 -0.452 26.265 0.237 1.00 0.00 H new ATOM 808 N SER A 56 -6.553 22.475 1.694 1.00 0.00 N ATOM 809 CA SER A 56 -7.667 23.263 2.208 1.00 0.00 C ATOM 810 C SER A 56 -7.345 24.754 2.171 1.00 0.00 C ATOM 811 O SER A 56 -6.322 25.165 1.624 1.00 0.00 O ATOM 812 CB SER A 56 -8.002 22.838 3.639 1.00 0.00 C ATOM 813 OG SER A 56 -8.193 21.437 3.723 1.00 0.00 O ATOM 0 H SER A 56 -6.786 21.890 0.891 1.00 0.00 H new ATOM 0 HA SER A 56 -8.531 23.081 1.569 1.00 0.00 H new ATOM 0 HB2 SER A 56 -7.197 23.139 4.309 1.00 0.00 H new ATOM 0 HB3 SER A 56 -8.904 23.352 3.973 1.00 0.00 H new ATOM 0 HG SER A 56 -8.404 21.190 4.648 1.00 0.00 H new ATOM 819 N ASN A 57 -8.226 25.558 2.755 1.00 0.00 N ATOM 820 CA ASN A 57 -8.036 27.004 2.790 1.00 0.00 C ATOM 821 C ASN A 57 -7.738 27.479 4.209 1.00 0.00 C ATOM 822 O ASN A 57 -7.733 26.688 5.151 1.00 0.00 O ATOM 823 CB ASN A 57 -9.279 27.715 2.251 1.00 0.00 C ATOM 824 CG ASN A 57 -9.166 28.037 0.775 1.00 0.00 C ATOM 825 OD1 ASN A 57 -8.283 27.530 0.083 1.00 0.00 O ATOM 826 ND2 ASN A 57 -10.062 28.887 0.283 1.00 0.00 N ATOM 0 H ASN A 57 -9.079 25.234 3.211 1.00 0.00 H new ATOM 0 HA ASN A 57 -7.183 27.250 2.158 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -10.154 27.087 2.417 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -9.438 28.637 2.810 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -10.034 29.142 -0.704 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -10.777 29.284 0.893 1.00 0.00 H new ATOM 833 N ASP A 58 -7.492 28.776 4.354 1.00 0.00 N ATOM 834 CA ASP A 58 -7.192 29.359 5.657 1.00 0.00 C ATOM 835 C ASP A 58 -7.594 30.828 5.702 1.00 0.00 C ATOM 836 O ASP A 58 -8.396 31.239 6.541 1.00 0.00 O ATOM 837 CB ASP A 58 -5.703 29.214 5.973 1.00 0.00 C ATOM 838 CG ASP A 58 -5.415 29.317 7.458 1.00 0.00 C ATOM 839 OD1 ASP A 58 -5.483 30.439 8.000 1.00 0.00 O ATOM 840 OD2 ASP A 58 -5.119 28.273 8.078 1.00 0.00 O ATOM 0 H ASP A 58 -7.494 29.445 3.584 1.00 0.00 H new ATOM 0 HA ASP A 58 -7.769 28.821 6.409 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -5.348 28.252 5.603 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -5.145 29.986 5.443 1.00 0.00 H new ATOM 845 N LYS A 59 -7.029 31.619 4.795 1.00 0.00 N ATOM 846 CA LYS A 59 -7.328 33.045 4.730 1.00 0.00 C ATOM 847 C LYS A 59 -8.794 33.279 4.379 1.00 0.00 C ATOM 848 O LYS A 59 -9.396 32.502 3.637 1.00 0.00 O ATOM 849 CB LYS A 59 -6.425 33.730 3.701 1.00 0.00 C ATOM 850 CG LYS A 59 -5.573 34.845 4.287 1.00 0.00 C ATOM 851 CD LYS A 59 -4.088 34.574 4.099 1.00 0.00 C ATOM 852 CE LYS A 59 -3.605 33.462 5.015 1.00 0.00 C ATOM 853 NZ LYS A 59 -3.520 32.156 4.305 1.00 0.00 N ATOM 0 H LYS A 59 -6.361 31.296 4.095 1.00 0.00 H new ATOM 0 HA LYS A 59 -7.138 33.477 5.713 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -5.772 32.984 3.249 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -7.043 34.138 2.902 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -5.834 35.791 3.812 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -5.792 34.951 5.349 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -3.895 34.302 3.061 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -3.523 35.484 4.300 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -2.625 33.722 5.416 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -4.283 33.370 5.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -2.812 31.553 4.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -4.447 31.685 4.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -3.241 32.316 3.316 1.00 0.00 H new