USER MOD reduce.3.24.130724 H: found=0, std=0, add=452, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 453 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 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 166:sc= 1.46 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 170:sc= 0 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 23 ASN : amide:sc= -0.878 X(o=-0.88,f=-0.65) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 HIS : no HE2:sc= -1.03 K(o=-1,f=-1.9) USER MOD Single : A 53 GLN : amide:sc= -0.63 K(o=-0.63,f=-3.8!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 66 HIS :FLIP no HD1:sc= -4.64! C(o=-5.7!,f=-4.6!) USER MOD ----------------------------------------------------------------- ATOM 118 N ARG A 11 2.943 -7.185 2.624 1.00 0.00 N ATOM 119 CA ARG A 11 1.570 -6.706 2.728 1.00 0.00 C ATOM 120 C ARG A 11 1.222 -5.791 1.557 1.00 0.00 C ATOM 121 O ARG A 11 1.732 -4.675 1.456 1.00 0.00 O ATOM 122 CB ARG A 11 1.367 -5.961 4.048 1.00 0.00 C ATOM 123 CG ARG A 11 0.895 -6.853 5.185 1.00 0.00 C ATOM 124 CD ARG A 11 -0.622 -6.917 5.251 1.00 0.00 C ATOM 125 NE ARG A 11 -1.093 -7.471 6.518 1.00 0.00 N ATOM 126 CZ ARG A 11 -1.159 -8.774 6.770 1.00 0.00 C ATOM 127 NH1 ARG A 11 -0.788 -9.651 5.848 1.00 0.00 N ATOM 128 NH2 ARG A 11 -1.599 -9.201 7.948 1.00 0.00 N ATOM 0 HA ARG A 11 0.907 -7.571 2.700 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.305 -5.486 4.335 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.639 -5.164 3.897 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.297 -7.857 5.052 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.286 -6.476 6.130 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.033 -5.916 5.118 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -0.995 -7.527 4.428 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.387 -6.823 7.249 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.451 -9.326 4.942 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.840 -10.651 6.045 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.886 -8.529 8.659 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.650 -10.201 8.141 1.00 0.00 H new ATOM 142 N ARG A 12 0.352 -6.273 0.675 1.00 0.00 N ATOM 143 CA ARG A 12 -0.062 -5.500 -0.490 1.00 0.00 C ATOM 144 C ARG A 12 -1.534 -5.115 -0.390 1.00 0.00 C ATOM 145 O ARG A 12 -2.356 -5.880 0.117 1.00 0.00 O ATOM 146 CB ARG A 12 0.181 -6.299 -1.771 1.00 0.00 C ATOM 147 CG ARG A 12 1.640 -6.338 -2.198 1.00 0.00 C ATOM 148 CD ARG A 12 1.776 -6.541 -3.699 1.00 0.00 C ATOM 149 NE ARG A 12 1.853 -7.956 -4.054 1.00 0.00 N ATOM 150 CZ ARG A 12 0.787 -8.728 -4.228 1.00 0.00 C ATOM 151 NH1 ARG A 12 -0.432 -8.226 -4.081 1.00 0.00 N ATOM 152 NH2 ARG A 12 0.938 -10.007 -4.552 1.00 0.00 N ATOM 0 H ARG A 12 -0.079 -7.195 0.745 1.00 0.00 H new ATOM 0 HA ARG A 12 0.534 -4.588 -0.521 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.173 -7.319 -1.625 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.413 -5.867 -2.577 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.130 -5.408 -1.910 1.00 0.00 H new ATOM 0 HG3 ARG A 12 2.153 -7.144 -1.673 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.925 -6.086 -4.205 1.00 0.00 H new ATOM 0 HD3 ARG A 12 2.670 -6.029 -4.055 1.00 0.00 H new ATOM 0 HE ARG A 12 2.776 -8.373 -4.175 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.553 -7.244 -3.834 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.249 -8.822 -4.215 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.873 -10.397 -4.667 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.119 -10.599 -4.685 1.00 0.00 H new ATOM 166 N VAL A 13 -1.864 -3.921 -0.876 1.00 0.00 N ATOM 167 CA VAL A 13 -3.237 -3.433 -0.843 1.00 0.00 C ATOM 168 C VAL A 13 -3.606 -2.740 -2.148 1.00 0.00 C ATOM 169 O VAL A 13 -2.755 -2.526 -3.013 1.00 0.00 O ATOM 170 CB VAL A 13 -3.456 -2.453 0.326 1.00 0.00 C ATOM 171 CG1 VAL A 13 -3.332 -3.176 1.659 1.00 0.00 C ATOM 172 CG2 VAL A 13 -2.471 -1.297 0.243 1.00 0.00 C ATOM 0 H VAL A 13 -1.197 -3.274 -1.297 1.00 0.00 H new ATOM 0 HA VAL A 13 -3.879 -4.303 -0.704 1.00 0.00 H new ATOM 0 HB VAL A 13 -4.465 -2.046 0.253 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -3.490 -2.468 2.473 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -4.081 -3.966 1.715 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.337 -3.612 1.745 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.640 -0.615 1.076 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.453 -1.683 0.290 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.614 -0.764 -0.697 1.00 0.00 H new ATOM 182 N LYS A 14 -4.880 -2.390 -2.287 1.00 0.00 N ATOM 183 CA LYS A 14 -5.364 -1.718 -3.487 1.00 0.00 C ATOM 184 C LYS A 14 -6.147 -0.460 -3.128 1.00 0.00 C ATOM 185 O LYS A 14 -6.979 -0.470 -2.220 1.00 0.00 O ATOM 186 CB LYS A 14 -6.246 -2.665 -4.305 1.00 0.00 C ATOM 187 CG LYS A 14 -6.625 -2.114 -5.669 1.00 0.00 C ATOM 188 CD LYS A 14 -7.946 -2.688 -6.154 1.00 0.00 C ATOM 189 CE LYS A 14 -8.040 -2.668 -7.672 1.00 0.00 C ATOM 190 NZ LYS A 14 -9.397 -3.052 -8.149 1.00 0.00 N ATOM 0 H LYS A 14 -5.597 -2.561 -1.582 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.500 -1.428 -4.085 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.723 -3.612 -4.437 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.155 -2.878 -3.743 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.696 -1.028 -5.617 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.840 -2.348 -6.388 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -8.052 -3.712 -5.796 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.770 -2.115 -5.730 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.795 -1.671 -8.038 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.301 -3.351 -8.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -9.420 -3.026 -9.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.621 -4.013 -7.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.100 -2.385 -7.771 1.00 0.00 H new ATOM 204 N THR A 15 -5.876 0.626 -3.847 1.00 0.00 N ATOM 205 CA THR A 15 -6.556 1.892 -3.605 1.00 0.00 C ATOM 206 C THR A 15 -7.973 1.872 -4.166 1.00 0.00 C ATOM 207 O THR A 15 -8.176 2.038 -5.369 1.00 0.00 O ATOM 208 CB THR A 15 -5.785 3.071 -4.228 1.00 0.00 C ATOM 209 OG1 THR A 15 -5.649 2.875 -5.640 1.00 0.00 O ATOM 210 CG2 THR A 15 -4.409 3.213 -3.595 1.00 0.00 C ATOM 0 H THR A 15 -5.190 0.653 -4.602 1.00 0.00 H new ATOM 0 HA THR A 15 -6.599 2.026 -2.524 1.00 0.00 H new ATOM 0 HB THR A 15 -6.349 3.985 -4.041 1.00 0.00 H new ATOM 0 HG1 THR A 15 -5.362 3.712 -6.060 1.00 0.00 H new ATOM 0 HG21 THR A 15 -3.883 4.052 -4.051 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.517 3.391 -2.525 1.00 0.00 H new ATOM 0 HG23 THR A 15 -3.839 2.298 -3.755 1.00 0.00 H new ATOM 218 N ILE A 16 -8.949 1.668 -3.289 1.00 0.00 N ATOM 219 CA ILE A 16 -10.348 1.629 -3.697 1.00 0.00 C ATOM 220 C ILE A 16 -10.894 3.034 -3.924 1.00 0.00 C ATOM 221 O ILE A 16 -11.997 3.206 -4.442 1.00 0.00 O ATOM 222 CB ILE A 16 -11.221 0.913 -2.649 1.00 0.00 C ATOM 223 CG1 ILE A 16 -10.918 1.451 -1.249 1.00 0.00 C ATOM 224 CG2 ILE A 16 -10.992 -0.589 -2.706 1.00 0.00 C ATOM 225 CD1 ILE A 16 -11.946 1.052 -0.213 1.00 0.00 C ATOM 0 H ILE A 16 -8.797 1.527 -2.290 1.00 0.00 H new ATOM 0 HA ILE A 16 -10.388 1.071 -4.633 1.00 0.00 H new ATOM 0 HB ILE A 16 -12.269 1.109 -2.875 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -9.938 1.091 -0.934 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -10.860 2.539 -1.291 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -11.616 -1.081 -1.960 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -11.252 -0.959 -3.698 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -9.943 -0.805 -2.502 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -11.667 1.468 0.755 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -12.924 1.435 -0.505 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -11.988 -0.035 -0.142 1.00 0.00 H new ATOM 237 N TYR A 17 -10.114 4.037 -3.535 1.00 0.00 N ATOM 238 CA TYR A 17 -10.519 5.428 -3.694 1.00 0.00 C ATOM 239 C TYR A 17 -9.367 6.272 -4.230 1.00 0.00 C ATOM 240 O TYR A 17 -8.198 5.920 -4.072 1.00 0.00 O ATOM 241 CB TYR A 17 -11.005 5.995 -2.361 1.00 0.00 C ATOM 242 CG TYR A 17 -12.266 5.338 -1.847 1.00 0.00 C ATOM 243 CD1 TYR A 17 -13.430 5.334 -2.606 1.00 0.00 C ATOM 244 CD2 TYR A 17 -12.294 4.722 -0.601 1.00 0.00 C ATOM 245 CE1 TYR A 17 -14.585 4.736 -2.139 1.00 0.00 C ATOM 246 CE2 TYR A 17 -13.444 4.120 -0.128 1.00 0.00 C ATOM 247 CZ TYR A 17 -14.586 4.129 -0.901 1.00 0.00 C ATOM 248 OH TYR A 17 -15.734 3.532 -0.432 1.00 0.00 O ATOM 0 H TYR A 17 -9.197 3.912 -3.107 1.00 0.00 H new ATOM 0 HA TYR A 17 -11.336 5.462 -4.414 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -10.216 5.880 -1.618 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -11.183 7.064 -2.474 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -13.432 5.806 -3.577 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -11.402 4.714 0.007 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -15.482 4.744 -2.740 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -13.449 3.645 0.842 1.00 0.00 H new ATOM 0 HH TYR A 17 -15.565 3.150 0.455 1.00 0.00 H new ATOM 258 N ASP A 18 -9.706 7.390 -4.863 1.00 0.00 N ATOM 259 CA ASP A 18 -8.702 8.287 -5.422 1.00 0.00 C ATOM 260 C ASP A 18 -8.196 9.262 -4.363 1.00 0.00 C ATOM 261 O ASP A 18 -8.981 9.983 -3.744 1.00 0.00 O ATOM 262 CB ASP A 18 -9.280 9.059 -6.609 1.00 0.00 C ATOM 263 CG ASP A 18 -10.701 9.524 -6.361 1.00 0.00 C ATOM 264 OD1 ASP A 18 -11.638 8.765 -6.685 1.00 0.00 O ATOM 265 OD2 ASP A 18 -10.876 10.648 -5.845 1.00 0.00 O ATOM 0 H ASP A 18 -10.669 7.696 -5.002 1.00 0.00 H new ATOM 0 HA ASP A 18 -7.862 7.683 -5.766 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -8.649 9.923 -6.818 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -9.258 8.426 -7.496 1.00 0.00 H new ATOM 270 N CYS A 19 -6.884 9.280 -4.162 1.00 0.00 N ATOM 271 CA CYS A 19 -6.274 10.166 -3.176 1.00 0.00 C ATOM 272 C CYS A 19 -5.184 11.021 -3.814 1.00 0.00 C ATOM 273 O CYS A 19 -4.202 10.499 -4.341 1.00 0.00 O ATOM 274 CB CYS A 19 -5.689 9.352 -2.021 1.00 0.00 C ATOM 275 SG CYS A 19 -5.671 10.225 -0.437 1.00 0.00 S ATOM 0 H CYS A 19 -6.222 8.692 -4.668 1.00 0.00 H new ATOM 0 HA CYS A 19 -7.050 10.827 -2.789 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.264 8.433 -1.911 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.670 9.061 -2.275 1.00 0.00 H new ATOM 0 HG CYS A 19 -5.362 9.393 0.513 1.00 0.00 H new ATOM 281 N GLN A 20 -5.366 12.337 -3.763 1.00 0.00 N ATOM 282 CA GLN A 20 -4.400 13.264 -4.340 1.00 0.00 C ATOM 283 C GLN A 20 -3.623 13.990 -3.246 1.00 0.00 C ATOM 284 O GLN A 20 -4.027 15.058 -2.789 1.00 0.00 O ATOM 285 CB GLN A 20 -5.107 14.279 -5.238 1.00 0.00 C ATOM 286 CG GLN A 20 -4.155 15.195 -5.990 1.00 0.00 C ATOM 287 CD GLN A 20 -4.732 15.686 -7.303 1.00 0.00 C ATOM 288 OE1 GLN A 20 -5.932 15.939 -7.411 1.00 0.00 O ATOM 289 NE2 GLN A 20 -3.878 15.824 -8.311 1.00 0.00 N ATOM 0 H GLN A 20 -6.173 12.785 -3.328 1.00 0.00 H new ATOM 0 HA GLN A 20 -3.696 12.688 -4.941 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -5.728 13.745 -5.957 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.776 14.886 -4.629 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -3.910 16.052 -5.362 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.223 14.664 -6.183 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -2.891 15.603 -8.177 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -4.209 16.151 -9.219 1.00 0.00 H new ATOM 298 N ALA A 21 -2.506 13.401 -2.830 1.00 0.00 N ATOM 299 CA ALA A 21 -1.672 13.993 -1.791 1.00 0.00 C ATOM 300 C ALA A 21 -1.149 15.360 -2.219 1.00 0.00 C ATOM 301 O ALA A 21 -0.881 15.591 -3.398 1.00 0.00 O ATOM 302 CB ALA A 21 -0.515 13.066 -1.451 1.00 0.00 C ATOM 0 H ALA A 21 -2.158 12.515 -3.197 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.286 14.131 -0.901 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.099 13.521 -0.674 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.905 12.113 -1.094 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.091 12.899 -2.341 1.00 0.00 H new ATOM 308 N ASP A 22 -1.007 16.263 -1.254 1.00 0.00 N ATOM 309 CA ASP A 22 -0.515 17.607 -1.531 1.00 0.00 C ATOM 310 C ASP A 22 0.825 17.848 -0.844 1.00 0.00 C ATOM 311 O ASP A 22 1.177 18.984 -0.530 1.00 0.00 O ATOM 312 CB ASP A 22 -1.535 18.651 -1.071 1.00 0.00 C ATOM 313 CG ASP A 22 -2.529 19.008 -2.157 1.00 0.00 C ATOM 314 OD1 ASP A 22 -2.095 19.485 -3.225 1.00 0.00 O ATOM 315 OD2 ASP A 22 -3.743 18.810 -1.938 1.00 0.00 O ATOM 0 H ASP A 22 -1.226 16.088 -0.273 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.372 17.700 -2.607 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -2.072 18.271 -0.202 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.010 19.552 -0.753 1.00 0.00 H new ATOM 320 N ASN A 23 1.567 16.770 -0.613 1.00 0.00 N ATOM 321 CA ASN A 23 2.868 16.865 0.039 1.00 0.00 C ATOM 322 C ASN A 23 3.795 15.747 -0.432 1.00 0.00 C ATOM 323 O ASN A 23 3.389 14.871 -1.195 1.00 0.00 O ATOM 324 CB ASN A 23 2.706 16.801 1.559 1.00 0.00 C ATOM 325 CG ASN A 23 1.986 18.015 2.115 1.00 0.00 C ATOM 326 OD1 ASN A 23 2.606 19.037 2.409 1.00 0.00 O ATOM 327 ND2 ASN A 23 0.672 17.906 2.264 1.00 0.00 N ATOM 0 H ASN A 23 1.290 15.822 -0.867 1.00 0.00 H new ATOM 0 HA ASN A 23 3.314 17.822 -0.232 1.00 0.00 H new ATOM 0 HB2 ASN A 23 2.153 15.900 1.825 1.00 0.00 H new ATOM 0 HB3 ASN A 23 3.689 16.720 2.023 1.00 0.00 H new ATOM 0 HD21 ASN A 23 0.134 18.689 2.636 1.00 0.00 H new ATOM 0 HD22 ASN A 23 0.200 17.039 2.007 1.00 0.00 H new ATOM 334 N ASP A 24 5.040 15.786 0.029 1.00 0.00 N ATOM 335 CA ASP A 24 6.025 14.776 -0.343 1.00 0.00 C ATOM 336 C ASP A 24 5.873 13.526 0.518 1.00 0.00 C ATOM 337 O ASP A 24 5.961 12.404 0.020 1.00 0.00 O ATOM 338 CB ASP A 24 7.440 15.338 -0.204 1.00 0.00 C ATOM 339 CG ASP A 24 7.779 16.332 -1.297 1.00 0.00 C ATOM 340 OD1 ASP A 24 7.198 17.437 -1.295 1.00 0.00 O ATOM 341 OD2 ASP A 24 8.625 16.005 -2.156 1.00 0.00 O ATOM 0 H ASP A 24 5.392 16.506 0.661 1.00 0.00 H new ATOM 0 HA ASP A 24 5.853 14.501 -1.384 1.00 0.00 H new ATOM 0 HB2 ASP A 24 7.542 15.822 0.767 1.00 0.00 H new ATOM 0 HB3 ASP A 24 8.157 14.518 -0.228 1.00 0.00 H new ATOM 346 N ASP A 25 5.647 13.728 1.810 1.00 0.00 N ATOM 347 CA ASP A 25 5.484 12.617 2.742 1.00 0.00 C ATOM 348 C ASP A 25 4.331 11.715 2.312 1.00 0.00 C ATOM 349 O ASP A 25 4.459 10.491 2.305 1.00 0.00 O ATOM 350 CB ASP A 25 5.237 13.141 4.156 1.00 0.00 C ATOM 351 CG ASP A 25 6.156 14.293 4.516 1.00 0.00 C ATOM 352 OD1 ASP A 25 7.290 14.331 3.994 1.00 0.00 O ATOM 353 OD2 ASP A 25 5.741 15.154 5.319 1.00 0.00 O ATOM 0 H ASP A 25 5.572 14.651 2.238 1.00 0.00 H new ATOM 0 HA ASP A 25 6.403 12.032 2.736 1.00 0.00 H new ATOM 0 HB2 ASP A 25 4.200 13.466 4.244 1.00 0.00 H new ATOM 0 HB3 ASP A 25 5.379 12.330 4.871 1.00 0.00 H new ATOM 358 N GLU A 26 3.206 12.327 1.957 1.00 0.00 N ATOM 359 CA GLU A 26 2.031 11.578 1.529 1.00 0.00 C ATOM 360 C GLU A 26 2.230 11.007 0.128 1.00 0.00 C ATOM 361 O GLU A 26 2.700 11.699 -0.776 1.00 0.00 O ATOM 362 CB GLU A 26 0.790 12.473 1.555 1.00 0.00 C ATOM 363 CG GLU A 26 0.074 12.482 2.895 1.00 0.00 C ATOM 364 CD GLU A 26 -0.975 11.392 3.003 1.00 0.00 C ATOM 365 OE1 GLU A 26 -0.640 10.218 2.744 1.00 0.00 O ATOM 366 OE2 GLU A 26 -2.131 11.715 3.347 1.00 0.00 O ATOM 0 H GLU A 26 3.084 13.340 1.957 1.00 0.00 H new ATOM 0 HA GLU A 26 1.888 10.750 2.223 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.082 13.492 1.302 1.00 0.00 H new ATOM 0 HB3 GLU A 26 0.096 12.139 0.784 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.805 12.358 3.694 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.399 13.453 3.043 1.00 0.00 H new ATOM 373 N LEU A 27 1.872 9.739 -0.044 1.00 0.00 N ATOM 374 CA LEU A 27 2.011 9.073 -1.334 1.00 0.00 C ATOM 375 C LEU A 27 0.838 9.409 -2.250 1.00 0.00 C ATOM 376 O LEU A 27 -0.323 9.290 -1.859 1.00 0.00 O ATOM 377 CB LEU A 27 2.104 7.558 -1.142 1.00 0.00 C ATOM 378 CG LEU A 27 2.209 6.724 -2.418 1.00 0.00 C ATOM 379 CD1 LEU A 27 3.504 7.034 -3.153 1.00 0.00 C ATOM 380 CD2 LEU A 27 2.119 5.239 -2.094 1.00 0.00 C ATOM 0 H LEU A 27 1.483 9.152 0.694 1.00 0.00 H new ATOM 0 HA LEU A 27 2.928 9.431 -1.802 1.00 0.00 H new ATOM 0 HB2 LEU A 27 2.973 7.344 -0.520 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.226 7.228 -0.588 1.00 0.00 H new ATOM 0 HG LEU A 27 1.375 6.984 -3.069 1.00 0.00 H new ATOM 0 HD11 LEU A 27 3.561 6.431 -4.059 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.528 8.091 -3.419 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.352 6.803 -2.509 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.196 4.660 -3.015 1.00 0.00 H new ATOM 0 HD22 LEU A 27 2.933 4.963 -1.423 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.164 5.029 -1.612 1.00 0.00 H new ATOM 392 N THR A 28 1.150 9.828 -3.473 1.00 0.00 N ATOM 393 CA THR A 28 0.124 10.180 -4.445 1.00 0.00 C ATOM 394 C THR A 28 -0.291 8.968 -5.270 1.00 0.00 C ATOM 395 O THR A 28 0.508 8.418 -6.028 1.00 0.00 O ATOM 396 CB THR A 28 0.607 11.293 -5.395 1.00 0.00 C ATOM 397 OG1 THR A 28 1.210 12.351 -4.642 1.00 0.00 O ATOM 398 CG2 THR A 28 -0.549 11.844 -6.216 1.00 0.00 C ATOM 0 H THR A 28 2.106 9.932 -3.813 1.00 0.00 H new ATOM 0 HA THR A 28 -0.735 10.543 -3.880 1.00 0.00 H new ATOM 0 HB THR A 28 1.343 10.865 -6.075 1.00 0.00 H new ATOM 0 HG1 THR A 28 1.516 13.054 -5.253 1.00 0.00 H new ATOM 0 HG21 THR A 28 -0.183 12.628 -6.879 1.00 0.00 H new ATOM 0 HG22 THR A 28 -0.988 11.042 -6.810 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.305 12.257 -5.548 1.00 0.00 H new ATOM 406 N PHE A 29 -1.545 8.556 -5.120 1.00 0.00 N ATOM 407 CA PHE A 29 -2.066 7.407 -5.852 1.00 0.00 C ATOM 408 C PHE A 29 -3.466 7.692 -6.387 1.00 0.00 C ATOM 409 O PHE A 29 -3.992 8.794 -6.222 1.00 0.00 O ATOM 410 CB PHE A 29 -2.095 6.171 -4.950 1.00 0.00 C ATOM 411 CG PHE A 29 -2.823 6.391 -3.655 1.00 0.00 C ATOM 412 CD1 PHE A 29 -2.160 6.901 -2.550 1.00 0.00 C ATOM 413 CD2 PHE A 29 -4.170 6.086 -3.542 1.00 0.00 C ATOM 414 CE1 PHE A 29 -2.826 7.105 -1.357 1.00 0.00 C ATOM 415 CE2 PHE A 29 -4.842 6.288 -2.351 1.00 0.00 C ATOM 416 CZ PHE A 29 -4.168 6.796 -1.257 1.00 0.00 C ATOM 0 H PHE A 29 -2.220 9.001 -4.498 1.00 0.00 H new ATOM 0 HA PHE A 29 -1.405 7.216 -6.697 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -2.568 5.349 -5.488 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -1.072 5.864 -4.735 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -1.110 7.142 -2.622 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -4.700 5.686 -4.394 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.298 7.505 -0.504 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -5.893 6.049 -2.276 1.00 0.00 H new ATOM 0 HZ PHE A 29 -4.690 6.951 -0.325 1.00 0.00 H new ATOM 426 N ILE A 30 -4.063 6.694 -7.029 1.00 0.00 N ATOM 427 CA ILE A 30 -5.401 6.836 -7.588 1.00 0.00 C ATOM 428 C ILE A 30 -6.132 5.498 -7.615 1.00 0.00 C ATOM 429 O ILE A 30 -5.506 4.439 -7.615 1.00 0.00 O ATOM 430 CB ILE A 30 -5.356 7.413 -9.015 1.00 0.00 C ATOM 431 CG1 ILE A 30 -4.497 6.527 -9.919 1.00 0.00 C ATOM 432 CG2 ILE A 30 -4.821 8.836 -8.996 1.00 0.00 C ATOM 433 CD1 ILE A 30 -4.897 6.583 -11.378 1.00 0.00 C ATOM 0 H ILE A 30 -3.640 5.777 -7.175 1.00 0.00 H new ATOM 0 HA ILE A 30 -5.941 7.528 -6.942 1.00 0.00 H new ATOM 0 HB ILE A 30 -6.370 7.434 -9.414 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -3.454 6.829 -9.825 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -4.563 5.496 -9.572 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -4.796 9.229 -10.012 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -5.470 9.460 -8.382 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -3.813 8.840 -8.580 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -4.245 5.931 -11.959 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -5.930 6.252 -11.485 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -4.804 7.606 -11.742 1.00 0.00 H new ATOM 445 N GLU A 31 -7.460 5.556 -7.639 1.00 0.00 N ATOM 446 CA GLU A 31 -8.274 4.347 -7.667 1.00 0.00 C ATOM 447 C GLU A 31 -7.742 3.355 -8.697 1.00 0.00 C ATOM 448 O GLU A 31 -7.633 3.670 -9.881 1.00 0.00 O ATOM 449 CB GLU A 31 -9.731 4.695 -7.984 1.00 0.00 C ATOM 450 CG GLU A 31 -10.670 3.502 -7.917 1.00 0.00 C ATOM 451 CD GLU A 31 -11.893 3.672 -8.797 1.00 0.00 C ATOM 452 OE1 GLU A 31 -11.724 3.974 -9.996 1.00 0.00 O ATOM 453 OE2 GLU A 31 -13.019 3.502 -8.286 1.00 0.00 O ATOM 0 H GLU A 31 -7.994 6.425 -7.640 1.00 0.00 H new ATOM 0 HA GLU A 31 -8.223 3.883 -6.682 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -10.074 5.457 -7.284 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -9.783 5.132 -8.981 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -10.132 2.603 -8.219 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -10.988 3.352 -6.885 1.00 0.00 H new ATOM 460 N GLY A 32 -7.411 2.153 -8.236 1.00 0.00 N ATOM 461 CA GLY A 32 -6.892 1.133 -9.128 1.00 0.00 C ATOM 462 C GLY A 32 -5.382 1.021 -9.065 1.00 0.00 C ATOM 463 O GLY A 32 -4.735 0.709 -10.064 1.00 0.00 O ATOM 0 H GLY A 32 -7.493 1.867 -7.260 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.336 0.171 -8.872 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.194 1.361 -10.150 1.00 0.00 H new ATOM 467 N GLU A 33 -4.819 1.277 -7.889 1.00 0.00 N ATOM 468 CA GLU A 33 -3.374 1.206 -7.701 1.00 0.00 C ATOM 469 C GLU A 33 -3.021 0.273 -6.546 1.00 0.00 C ATOM 470 O GLU A 33 -3.797 0.112 -5.604 1.00 0.00 O ATOM 471 CB GLU A 33 -2.803 2.600 -7.440 1.00 0.00 C ATOM 472 CG GLU A 33 -2.762 3.483 -8.676 1.00 0.00 C ATOM 473 CD GLU A 33 -1.822 2.954 -9.741 1.00 0.00 C ATOM 474 OE1 GLU A 33 -0.824 2.298 -9.377 1.00 0.00 O ATOM 475 OE2 GLU A 33 -2.084 3.196 -10.937 1.00 0.00 O ATOM 0 H GLU A 33 -5.341 1.536 -7.052 1.00 0.00 H new ATOM 0 HA GLU A 33 -2.933 0.807 -8.614 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -3.402 3.091 -6.673 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -1.793 2.501 -7.041 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -3.766 3.566 -9.092 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.452 4.488 -8.390 1.00 0.00 H new ATOM 482 N VAL A 34 -1.844 -0.338 -6.626 1.00 0.00 N ATOM 483 CA VAL A 34 -1.387 -1.254 -5.588 1.00 0.00 C ATOM 484 C VAL A 34 -0.210 -0.667 -4.816 1.00 0.00 C ATOM 485 O VAL A 34 0.721 -0.119 -5.406 1.00 0.00 O ATOM 486 CB VAL A 34 -0.969 -2.613 -6.181 1.00 0.00 C ATOM 487 CG1 VAL A 34 -0.469 -3.543 -5.087 1.00 0.00 C ATOM 488 CG2 VAL A 34 -2.130 -3.242 -6.938 1.00 0.00 C ATOM 0 H VAL A 34 -1.189 -0.215 -7.399 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.226 -1.405 -4.909 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.152 -2.448 -6.884 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -0.179 -4.498 -5.526 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.392 -3.094 -4.593 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.262 -3.705 -4.357 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.818 -4.201 -7.351 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.968 -3.395 -6.258 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.437 -2.581 -7.749 1.00 0.00 H new ATOM 498 N ILE A 35 -0.259 -0.784 -3.494 1.00 0.00 N ATOM 499 CA ILE A 35 0.803 -0.266 -2.641 1.00 0.00 C ATOM 500 C ILE A 35 1.481 -1.389 -1.863 1.00 0.00 C ATOM 501 O ILE A 35 0.819 -2.179 -1.190 1.00 0.00 O ATOM 502 CB ILE A 35 0.268 0.781 -1.646 1.00 0.00 C ATOM 503 CG1 ILE A 35 -0.372 1.951 -2.399 1.00 0.00 C ATOM 504 CG2 ILE A 35 1.387 1.274 -0.742 1.00 0.00 C ATOM 505 CD1 ILE A 35 -1.343 2.749 -1.559 1.00 0.00 C ATOM 0 H ILE A 35 -1.023 -1.233 -2.990 1.00 0.00 H new ATOM 0 HA ILE A 35 1.531 0.209 -3.299 1.00 0.00 H new ATOM 0 HB ILE A 35 -0.495 0.313 -1.023 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.414 2.614 -2.760 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.893 1.567 -3.276 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.993 2.013 -0.045 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.801 0.434 -0.184 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.171 1.729 -1.348 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -1.758 3.561 -2.156 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -2.150 2.099 -1.219 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.822 3.163 -0.695 1.00 0.00 H new ATOM 517 N ILE A 36 2.806 -1.452 -1.959 1.00 0.00 N ATOM 518 CA ILE A 36 3.573 -2.477 -1.262 1.00 0.00 C ATOM 519 C ILE A 36 3.887 -2.050 0.168 1.00 0.00 C ATOM 520 O ILE A 36 4.848 -1.322 0.415 1.00 0.00 O ATOM 521 CB ILE A 36 4.892 -2.786 -1.993 1.00 0.00 C ATOM 522 CG1 ILE A 36 4.612 -3.521 -3.306 1.00 0.00 C ATOM 523 CG2 ILE A 36 5.811 -3.610 -1.104 1.00 0.00 C ATOM 524 CD1 ILE A 36 3.338 -3.076 -3.988 1.00 0.00 C ATOM 0 H ILE A 36 3.369 -0.806 -2.512 1.00 0.00 H new ATOM 0 HA ILE A 36 2.957 -3.376 -1.244 1.00 0.00 H new ATOM 0 HB ILE A 36 5.391 -1.845 -2.224 1.00 0.00 H new ATOM 0 HG12 ILE A 36 5.451 -3.367 -3.985 1.00 0.00 H new ATOM 0 HG13 ILE A 36 4.554 -4.591 -3.108 1.00 0.00 H new ATOM 0 HG21 ILE A 36 6.739 -3.820 -1.636 1.00 0.00 H new ATOM 0 HG22 ILE A 36 6.032 -3.053 -0.194 1.00 0.00 H new ATOM 0 HG23 ILE A 36 5.321 -4.549 -0.845 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.204 -3.639 -4.912 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.490 -3.255 -3.327 1.00 0.00 H new ATOM 0 HD13 ILE A 36 3.401 -2.012 -4.217 1.00 0.00 H new ATOM 536 N VAL A 37 3.068 -2.511 1.110 1.00 0.00 N ATOM 537 CA VAL A 37 3.259 -2.180 2.517 1.00 0.00 C ATOM 538 C VAL A 37 4.541 -2.803 3.059 1.00 0.00 C ATOM 539 O VAL A 37 4.672 -4.026 3.123 1.00 0.00 O ATOM 540 CB VAL A 37 2.070 -2.657 3.371 1.00 0.00 C ATOM 541 CG1 VAL A 37 2.186 -2.126 4.792 1.00 0.00 C ATOM 542 CG2 VAL A 37 0.755 -2.227 2.739 1.00 0.00 C ATOM 0 H VAL A 37 2.267 -3.114 0.923 1.00 0.00 H new ATOM 0 HA VAL A 37 3.331 -1.094 2.580 1.00 0.00 H new ATOM 0 HB VAL A 37 2.089 -3.746 3.413 1.00 0.00 H new ATOM 0 HG11 VAL A 37 1.337 -2.473 5.381 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.111 -2.487 5.241 1.00 0.00 H new ATOM 0 HG13 VAL A 37 2.193 -1.036 4.774 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -0.075 -2.572 3.355 1.00 0.00 H new ATOM 0 HG22 VAL A 37 0.725 -1.140 2.666 1.00 0.00 H new ATOM 0 HG23 VAL A 37 0.671 -2.660 1.742 1.00 0.00 H new ATOM 552 N THR A 38 5.486 -1.953 3.448 1.00 0.00 N ATOM 553 CA THR A 38 6.759 -2.419 3.983 1.00 0.00 C ATOM 554 C THR A 38 7.032 -1.815 5.356 1.00 0.00 C ATOM 555 O THR A 38 7.728 -2.408 6.179 1.00 0.00 O ATOM 556 CB THR A 38 7.926 -2.072 3.041 1.00 0.00 C ATOM 557 OG1 THR A 38 7.944 -0.664 2.781 1.00 0.00 O ATOM 558 CG2 THR A 38 7.807 -2.833 1.729 1.00 0.00 C ATOM 0 H THR A 38 5.394 -0.938 3.402 1.00 0.00 H new ATOM 0 HA THR A 38 6.686 -3.503 4.073 1.00 0.00 H new ATOM 0 HB THR A 38 8.856 -2.363 3.529 1.00 0.00 H new ATOM 0 HG1 THR A 38 8.690 -0.451 2.182 1.00 0.00 H new ATOM 0 HG21 THR A 38 8.643 -2.572 1.080 1.00 0.00 H new ATOM 0 HG22 THR A 38 7.823 -3.905 1.927 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.870 -2.569 1.239 1.00 0.00 H new ATOM 566 N GLY A 39 6.479 -0.630 5.596 1.00 0.00 N ATOM 567 CA GLY A 39 6.674 0.035 6.872 1.00 0.00 C ATOM 568 C GLY A 39 5.431 0.762 7.343 1.00 0.00 C ATOM 569 O GLY A 39 5.386 1.992 7.343 1.00 0.00 O ATOM 0 H GLY A 39 5.900 -0.119 4.930 1.00 0.00 H new ATOM 0 HA2 GLY A 39 6.966 -0.701 7.621 1.00 0.00 H new ATOM 0 HA3 GLY A 39 7.496 0.746 6.786 1.00 0.00 H new ATOM 573 N GLU A 40 4.418 0.000 7.745 1.00 0.00 N ATOM 574 CA GLU A 40 3.166 0.581 8.218 1.00 0.00 C ATOM 575 C GLU A 40 3.405 1.465 9.439 1.00 0.00 C ATOM 576 O GLU A 40 3.977 1.024 10.434 1.00 0.00 O ATOM 577 CB GLU A 40 2.164 -0.523 8.561 1.00 0.00 C ATOM 578 CG GLU A 40 2.797 -1.736 9.223 1.00 0.00 C ATOM 579 CD GLU A 40 1.769 -2.672 9.828 1.00 0.00 C ATOM 580 OE1 GLU A 40 0.709 -2.183 10.270 1.00 0.00 O ATOM 581 OE2 GLU A 40 2.026 -3.894 9.861 1.00 0.00 O ATOM 0 H GLU A 40 4.440 -1.020 7.753 1.00 0.00 H new ATOM 0 HA GLU A 40 2.755 1.198 7.419 1.00 0.00 H new ATOM 0 HB2 GLU A 40 1.400 -0.116 9.223 1.00 0.00 H new ATOM 0 HB3 GLU A 40 1.659 -0.840 7.649 1.00 0.00 H new ATOM 0 HG2 GLU A 40 3.389 -2.280 8.487 1.00 0.00 H new ATOM 0 HG3 GLU A 40 3.483 -1.404 10.002 1.00 0.00 H new ATOM 588 N GLU A 41 2.961 2.715 9.352 1.00 0.00 N ATOM 589 CA GLU A 41 3.127 3.661 10.450 1.00 0.00 C ATOM 590 C GLU A 41 2.127 3.380 11.567 1.00 0.00 C ATOM 591 O GLU A 41 2.473 3.412 12.747 1.00 0.00 O ATOM 592 CB GLU A 41 2.957 5.095 9.945 1.00 0.00 C ATOM 593 CG GLU A 41 3.770 6.115 10.724 1.00 0.00 C ATOM 594 CD GLU A 41 5.187 6.252 10.203 1.00 0.00 C ATOM 595 OE1 GLU A 41 5.936 5.253 10.254 1.00 0.00 O ATOM 596 OE2 GLU A 41 5.549 7.356 9.745 1.00 0.00 O ATOM 0 H GLU A 41 2.485 3.096 8.534 1.00 0.00 H new ATOM 0 HA GLU A 41 4.134 3.541 10.851 1.00 0.00 H new ATOM 0 HB2 GLU A 41 3.246 5.138 8.895 1.00 0.00 H new ATOM 0 HB3 GLU A 41 1.903 5.367 9.997 1.00 0.00 H new ATOM 0 HG2 GLU A 41 3.273 7.084 10.675 1.00 0.00 H new ATOM 0 HG3 GLU A 41 3.799 5.825 11.774 1.00 0.00 H new ATOM 603 N ASP A 42 0.884 3.105 11.184 1.00 0.00 N ATOM 604 CA ASP A 42 -0.167 2.818 12.152 1.00 0.00 C ATOM 605 C ASP A 42 -1.209 1.874 11.559 1.00 0.00 C ATOM 606 O ASP A 42 -1.147 1.530 10.379 1.00 0.00 O ATOM 607 CB ASP A 42 -0.838 4.115 12.609 1.00 0.00 C ATOM 608 CG ASP A 42 0.160 5.130 13.132 1.00 0.00 C ATOM 609 OD1 ASP A 42 0.919 5.691 12.315 1.00 0.00 O ATOM 610 OD2 ASP A 42 0.183 5.361 14.359 1.00 0.00 O ATOM 0 H ASP A 42 0.581 3.075 10.211 1.00 0.00 H new ATOM 0 HA ASP A 42 0.290 2.331 13.014 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -1.390 4.549 11.775 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -1.565 3.889 13.389 1.00 0.00 H new ATOM 615 N GLN A 43 -2.164 1.460 12.385 1.00 0.00 N ATOM 616 CA GLN A 43 -3.218 0.555 11.942 1.00 0.00 C ATOM 617 C GLN A 43 -4.152 1.248 10.956 1.00 0.00 C ATOM 618 O GLN A 43 -4.809 0.596 10.147 1.00 0.00 O ATOM 619 CB GLN A 43 -4.014 0.040 13.143 1.00 0.00 C ATOM 620 CG GLN A 43 -4.601 1.146 14.005 1.00 0.00 C ATOM 621 CD GLN A 43 -4.839 0.708 15.435 1.00 0.00 C ATOM 622 OE1 GLN A 43 -5.380 -0.370 15.684 1.00 0.00 O ATOM 623 NE2 GLN A 43 -4.434 1.542 16.385 1.00 0.00 N ATOM 0 H GLN A 43 -2.230 1.737 13.365 1.00 0.00 H new ATOM 0 HA GLN A 43 -2.749 -0.289 11.437 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -4.822 -0.598 12.786 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -3.365 -0.583 13.758 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -3.927 2.002 13.999 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -5.543 1.479 13.570 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -3.990 2.425 16.133 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -4.567 1.300 17.367 1.00 0.00 H new ATOM 632 N GLU A 44 -4.205 2.574 11.032 1.00 0.00 N ATOM 633 CA GLU A 44 -5.061 3.355 10.146 1.00 0.00 C ATOM 634 C GLU A 44 -4.278 3.859 8.937 1.00 0.00 C ATOM 635 O GLU A 44 -4.840 4.070 7.863 1.00 0.00 O ATOM 636 CB GLU A 44 -5.671 4.538 10.901 1.00 0.00 C ATOM 637 CG GLU A 44 -6.279 4.156 12.240 1.00 0.00 C ATOM 638 CD GLU A 44 -5.277 4.226 13.377 1.00 0.00 C ATOM 639 OE1 GLU A 44 -4.217 4.862 13.196 1.00 0.00 O ATOM 640 OE2 GLU A 44 -5.553 3.645 14.447 1.00 0.00 O ATOM 0 H GLU A 44 -3.666 3.129 11.697 1.00 0.00 H new ATOM 0 HA GLU A 44 -5.863 2.706 9.793 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.900 5.291 11.063 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -6.440 4.997 10.280 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -7.116 4.819 12.457 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -6.681 3.145 12.177 1.00 0.00 H new ATOM 647 N TRP A 45 -2.976 4.051 9.123 1.00 0.00 N ATOM 648 CA TRP A 45 -2.114 4.531 8.048 1.00 0.00 C ATOM 649 C TRP A 45 -0.967 3.560 7.795 1.00 0.00 C ATOM 650 O TRP A 45 -0.329 3.080 8.733 1.00 0.00 O ATOM 651 CB TRP A 45 -1.561 5.916 8.390 1.00 0.00 C ATOM 652 CG TRP A 45 -2.615 6.980 8.449 1.00 0.00 C ATOM 653 CD1 TRP A 45 -3.513 7.188 9.457 1.00 0.00 C ATOM 654 CD2 TRP A 45 -2.884 7.977 7.458 1.00 0.00 C ATOM 655 NE1 TRP A 45 -4.323 8.255 9.152 1.00 0.00 N ATOM 656 CE2 TRP A 45 -3.956 8.758 7.931 1.00 0.00 C ATOM 657 CE3 TRP A 45 -2.320 8.288 6.218 1.00 0.00 C ATOM 658 CZ2 TRP A 45 -4.474 9.828 7.206 1.00 0.00 C ATOM 659 CZ3 TRP A 45 -2.836 9.350 5.499 1.00 0.00 C ATOM 660 CH2 TRP A 45 -3.904 10.109 5.996 1.00 0.00 C ATOM 0 H TRP A 45 -2.495 3.882 10.006 1.00 0.00 H new ATOM 0 HA TRP A 45 -2.712 4.601 7.140 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -1.050 5.868 9.352 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -0.815 6.195 7.646 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -3.577 6.600 10.361 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -5.076 8.615 9.739 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -1.496 7.709 5.828 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -5.297 10.415 7.586 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -2.409 9.599 4.539 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -4.285 10.933 5.411 1.00 0.00 H new ATOM 671 N TRP A 46 -0.709 3.274 6.524 1.00 0.00 N ATOM 672 CA TRP A 46 0.363 2.359 6.149 1.00 0.00 C ATOM 673 C TRP A 46 1.348 3.033 5.200 1.00 0.00 C ATOM 674 O TRP A 46 1.078 4.115 4.678 1.00 0.00 O ATOM 675 CB TRP A 46 -0.216 1.103 5.495 1.00 0.00 C ATOM 676 CG TRP A 46 -0.603 0.044 6.482 1.00 0.00 C ATOM 677 CD1 TRP A 46 -0.459 0.096 7.840 1.00 0.00 C ATOM 678 CD2 TRP A 46 -1.196 -1.226 6.188 1.00 0.00 C ATOM 679 NE1 TRP A 46 -0.926 -1.064 8.406 1.00 0.00 N ATOM 680 CE2 TRP A 46 -1.385 -1.891 7.415 1.00 0.00 C ATOM 681 CE3 TRP A 46 -1.588 -1.864 5.009 1.00 0.00 C ATOM 682 CZ2 TRP A 46 -1.947 -3.162 7.493 1.00 0.00 C ATOM 683 CZ3 TRP A 46 -2.145 -3.126 5.087 1.00 0.00 C ATOM 684 CH2 TRP A 46 -2.322 -3.765 6.323 1.00 0.00 C ATOM 0 H TRP A 46 -1.227 3.662 5.736 1.00 0.00 H new ATOM 0 HA TRP A 46 0.898 2.075 7.055 1.00 0.00 H new ATOM 0 HB2 TRP A 46 -1.091 1.379 4.907 1.00 0.00 H new ATOM 0 HB3 TRP A 46 0.517 0.692 4.801 1.00 0.00 H new ATOM 0 HD1 TRP A 46 -0.040 0.927 8.387 1.00 0.00 H new ATOM 0 HE1 TRP A 46 -0.931 -1.276 9.404 1.00 0.00 H new ATOM 0 HE3 TRP A 46 -1.458 -1.379 4.053 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 -2.082 -3.655 8.444 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 -2.449 -3.629 4.181 1.00 0.00 H new ATOM 0 HH2 TRP A 46 -2.762 -4.751 6.352 1.00 0.00 H new ATOM 695 N ILE A 47 2.489 2.388 4.982 1.00 0.00 N ATOM 696 CA ILE A 47 3.512 2.927 4.095 1.00 0.00 C ATOM 697 C ILE A 47 3.956 1.885 3.072 1.00 0.00 C ATOM 698 O ILE A 47 4.211 0.733 3.416 1.00 0.00 O ATOM 699 CB ILE A 47 4.742 3.413 4.883 1.00 0.00 C ATOM 700 CG1 ILE A 47 4.305 4.232 6.099 1.00 0.00 C ATOM 701 CG2 ILE A 47 5.656 4.234 3.986 1.00 0.00 C ATOM 702 CD1 ILE A 47 5.451 4.635 7.000 1.00 0.00 C ATOM 0 H ILE A 47 2.728 1.492 5.407 1.00 0.00 H new ATOM 0 HA ILE A 47 3.065 3.775 3.577 1.00 0.00 H new ATOM 0 HB ILE A 47 5.296 2.543 5.234 1.00 0.00 H new ATOM 0 HG12 ILE A 47 3.790 5.130 5.756 1.00 0.00 H new ATOM 0 HG13 ILE A 47 3.585 3.653 6.677 1.00 0.00 H new ATOM 0 HG21 ILE A 47 6.521 4.570 4.558 1.00 0.00 H new ATOM 0 HG22 ILE A 47 5.990 3.621 3.149 1.00 0.00 H new ATOM 0 HG23 ILE A 47 5.112 5.100 3.608 1.00 0.00 H new ATOM 0 HD11 ILE A 47 5.067 5.213 7.841 1.00 0.00 H new ATOM 0 HD12 ILE A 47 5.953 3.742 7.372 1.00 0.00 H new ATOM 0 HD13 ILE A 47 6.161 5.241 6.437 1.00 0.00 H new ATOM 714 N GLY A 48 4.048 2.302 1.813 1.00 0.00 N ATOM 715 CA GLY A 48 4.463 1.394 0.759 1.00 0.00 C ATOM 716 C GLY A 48 4.794 2.116 -0.532 1.00 0.00 C ATOM 717 O GLY A 48 4.427 3.277 -0.715 1.00 0.00 O ATOM 0 H GLY A 48 3.843 3.252 1.504 1.00 0.00 H new ATOM 0 HA2 GLY A 48 5.336 0.832 1.091 1.00 0.00 H new ATOM 0 HA3 GLY A 48 3.669 0.670 0.574 1.00 0.00 H new ATOM 721 N HIS A 49 5.493 1.429 -1.429 1.00 0.00 N ATOM 722 CA HIS A 49 5.876 2.014 -2.710 1.00 0.00 C ATOM 723 C HIS A 49 5.008 1.464 -3.839 1.00 0.00 C ATOM 724 O HIS A 49 4.731 0.265 -3.894 1.00 0.00 O ATOM 725 CB HIS A 49 7.351 1.733 -3.003 1.00 0.00 C ATOM 726 CG HIS A 49 7.735 0.297 -2.817 1.00 0.00 C ATOM 727 ND1 HIS A 49 7.332 -0.708 -3.671 1.00 0.00 N ATOM 728 CD2 HIS A 49 8.493 -0.300 -1.868 1.00 0.00 C ATOM 729 CE1 HIS A 49 7.823 -1.861 -3.255 1.00 0.00 C ATOM 730 NE2 HIS A 49 8.532 -1.641 -2.162 1.00 0.00 N ATOM 0 H HIS A 49 5.806 0.468 -1.294 1.00 0.00 H new ATOM 0 HA HIS A 49 5.724 3.092 -2.649 1.00 0.00 H new ATOM 0 HB2 HIS A 49 7.572 2.030 -4.028 1.00 0.00 H new ATOM 0 HB3 HIS A 49 7.967 2.353 -2.351 1.00 0.00 H new ATOM 0 HD1 HIS A 49 6.746 -0.580 -4.496 1.00 0.00 H new ATOM 0 HD2 HIS A 49 8.977 0.187 -1.035 1.00 0.00 H new ATOM 0 HE1 HIS A 49 7.671 -2.820 -3.728 1.00 0.00 H new ATOM 739 N ILE A 50 4.581 2.348 -4.734 1.00 0.00 N ATOM 740 CA ILE A 50 3.745 1.952 -5.860 1.00 0.00 C ATOM 741 C ILE A 50 4.320 0.731 -6.569 1.00 0.00 C ATOM 742 O ILE A 50 5.382 0.803 -7.185 1.00 0.00 O ATOM 743 CB ILE A 50 3.590 3.097 -6.878 1.00 0.00 C ATOM 744 CG1 ILE A 50 2.746 4.227 -6.283 1.00 0.00 C ATOM 745 CG2 ILE A 50 2.964 2.581 -8.164 1.00 0.00 C ATOM 746 CD1 ILE A 50 1.492 3.743 -5.590 1.00 0.00 C ATOM 0 H ILE A 50 4.800 3.344 -4.701 1.00 0.00 H new ATOM 0 HA ILE A 50 2.765 1.705 -5.452 1.00 0.00 H new ATOM 0 HB ILE A 50 4.579 3.492 -7.112 1.00 0.00 H new ATOM 0 HG12 ILE A 50 3.352 4.786 -5.571 1.00 0.00 H new ATOM 0 HG13 ILE A 50 2.468 4.919 -7.078 1.00 0.00 H new ATOM 0 HG21 ILE A 50 2.861 3.402 -8.873 1.00 0.00 H new ATOM 0 HG22 ILE A 50 3.601 1.808 -8.594 1.00 0.00 H new ATOM 0 HG23 ILE A 50 1.981 2.163 -7.948 1.00 0.00 H new ATOM 0 HD11 ILE A 50 0.943 4.597 -5.193 1.00 0.00 H new ATOM 0 HD12 ILE A 50 0.865 3.209 -6.304 1.00 0.00 H new ATOM 0 HD13 ILE A 50 1.763 3.074 -4.773 1.00 0.00 H new ATOM 758 N GLU A 51 3.610 -0.389 -6.477 1.00 0.00 N ATOM 759 CA GLU A 51 4.051 -1.626 -7.111 1.00 0.00 C ATOM 760 C GLU A 51 4.755 -1.339 -8.435 1.00 0.00 C ATOM 761 O GLU A 51 4.172 -0.751 -9.345 1.00 0.00 O ATOM 762 CB GLU A 51 2.860 -2.557 -7.347 1.00 0.00 C ATOM 763 CG GLU A 51 3.261 -3.984 -7.683 1.00 0.00 C ATOM 764 CD GLU A 51 3.806 -4.120 -9.092 1.00 0.00 C ATOM 765 OE1 GLU A 51 3.068 -3.802 -10.047 1.00 0.00 O ATOM 766 OE2 GLU A 51 4.972 -4.544 -9.237 1.00 0.00 O ATOM 0 H GLU A 51 2.728 -0.465 -5.970 1.00 0.00 H new ATOM 0 HA GLU A 51 4.759 -2.114 -6.441 1.00 0.00 H new ATOM 0 HB2 GLU A 51 2.233 -2.565 -6.455 1.00 0.00 H new ATOM 0 HB3 GLU A 51 2.253 -2.158 -8.160 1.00 0.00 H new ATOM 0 HG2 GLU A 51 4.014 -4.323 -6.972 1.00 0.00 H new ATOM 0 HG3 GLU A 51 2.396 -4.637 -7.567 1.00 0.00 H new ATOM 773 N GLY A 52 6.013 -1.756 -8.533 1.00 0.00 N ATOM 774 CA GLY A 52 6.776 -1.534 -9.746 1.00 0.00 C ATOM 775 C GLY A 52 7.619 -0.276 -9.680 1.00 0.00 C ATOM 776 O GLY A 52 8.773 -0.271 -10.107 1.00 0.00 O ATOM 0 H GLY A 52 6.518 -2.244 -7.793 1.00 0.00 H new ATOM 0 HA2 GLY A 52 7.423 -2.392 -9.926 1.00 0.00 H new ATOM 0 HA3 GLY A 52 6.094 -1.466 -10.593 1.00 0.00 H new ATOM 780 N GLN A 53 7.039 0.794 -9.145 1.00 0.00 N ATOM 781 CA GLN A 53 7.743 2.065 -9.028 1.00 0.00 C ATOM 782 C GLN A 53 8.153 2.328 -7.582 1.00 0.00 C ATOM 783 O GLN A 53 7.409 2.918 -6.798 1.00 0.00 O ATOM 784 CB GLN A 53 6.865 3.209 -9.537 1.00 0.00 C ATOM 785 CG GLN A 53 7.011 3.471 -11.027 1.00 0.00 C ATOM 786 CD GLN A 53 6.294 2.438 -11.875 1.00 0.00 C ATOM 787 OE1 GLN A 53 6.693 1.274 -11.925 1.00 0.00 O ATOM 788 NE2 GLN A 53 5.229 2.859 -12.546 1.00 0.00 N ATOM 0 H GLN A 53 6.084 0.806 -8.786 1.00 0.00 H new ATOM 0 HA GLN A 53 8.644 2.010 -9.639 1.00 0.00 H new ATOM 0 HB2 GLN A 53 5.822 2.981 -9.317 1.00 0.00 H new ATOM 0 HB3 GLN A 53 7.115 4.118 -8.990 1.00 0.00 H new ATOM 0 HG2 GLN A 53 6.618 4.461 -11.258 1.00 0.00 H new ATOM 0 HG3 GLN A 53 8.069 3.479 -11.289 1.00 0.00 H new ATOM 0 HE21 GLN A 53 4.934 3.833 -12.475 1.00 0.00 H new ATOM 0 HE22 GLN A 53 4.706 2.209 -13.132 1.00 0.00 H new ATOM 797 N PRO A 54 9.365 1.882 -7.220 1.00 0.00 N ATOM 798 CA PRO A 54 9.901 2.057 -5.867 1.00 0.00 C ATOM 799 C PRO A 54 10.238 3.513 -5.561 1.00 0.00 C ATOM 800 O PRO A 54 10.196 3.940 -4.408 1.00 0.00 O ATOM 801 CB PRO A 54 11.172 1.205 -5.875 1.00 0.00 C ATOM 802 CG PRO A 54 11.580 1.148 -7.307 1.00 0.00 C ATOM 803 CD PRO A 54 10.305 1.171 -8.103 1.00 0.00 C ATOM 0 HA PRO A 54 9.181 1.765 -5.103 1.00 0.00 H new ATOM 0 HB2 PRO A 54 11.952 1.652 -5.258 1.00 0.00 H new ATOM 0 HB3 PRO A 54 10.983 0.208 -5.477 1.00 0.00 H new ATOM 0 HG2 PRO A 54 12.216 1.994 -7.565 1.00 0.00 H new ATOM 0 HG3 PRO A 54 12.153 0.244 -7.514 1.00 0.00 H new ATOM 0 HD2 PRO A 54 10.434 1.689 -9.053 1.00 0.00 H new ATOM 0 HD3 PRO A 54 9.957 0.164 -8.333 1.00 0.00 H new ATOM 811 N GLU A 55 10.571 4.270 -6.603 1.00 0.00 N ATOM 812 CA GLU A 55 10.915 5.678 -6.444 1.00 0.00 C ATOM 813 C GLU A 55 9.819 6.424 -5.689 1.00 0.00 C ATOM 814 O GLU A 55 10.087 7.402 -4.990 1.00 0.00 O ATOM 815 CB GLU A 55 11.142 6.328 -7.810 1.00 0.00 C ATOM 816 CG GLU A 55 9.859 6.586 -8.582 1.00 0.00 C ATOM 817 CD GLU A 55 9.472 5.424 -9.475 1.00 0.00 C ATOM 818 OE1 GLU A 55 9.665 4.264 -9.056 1.00 0.00 O ATOM 819 OE2 GLU A 55 8.976 5.675 -10.594 1.00 0.00 O ATOM 0 H GLU A 55 10.610 3.932 -7.565 1.00 0.00 H new ATOM 0 HA GLU A 55 11.836 5.737 -5.864 1.00 0.00 H new ATOM 0 HB2 GLU A 55 11.668 7.272 -7.671 1.00 0.00 H new ATOM 0 HB3 GLU A 55 11.791 5.686 -8.405 1.00 0.00 H new ATOM 0 HG2 GLU A 55 9.050 6.784 -7.879 1.00 0.00 H new ATOM 0 HG3 GLU A 55 9.979 7.482 -9.190 1.00 0.00 H new ATOM 826 N ARG A 56 8.584 5.957 -5.836 1.00 0.00 N ATOM 827 CA ARG A 56 7.446 6.580 -5.171 1.00 0.00 C ATOM 828 C ARG A 56 7.017 5.768 -3.952 1.00 0.00 C ATOM 829 O ARG A 56 6.443 4.687 -4.082 1.00 0.00 O ATOM 830 CB ARG A 56 6.273 6.718 -6.143 1.00 0.00 C ATOM 831 CG ARG A 56 6.249 5.650 -7.224 1.00 0.00 C ATOM 832 CD ARG A 56 5.114 5.882 -8.210 1.00 0.00 C ATOM 833 NE ARG A 56 4.788 7.299 -8.346 1.00 0.00 N ATOM 834 CZ ARG A 56 5.542 8.166 -9.015 1.00 0.00 C ATOM 835 NH1 ARG A 56 6.658 7.761 -9.604 1.00 0.00 N ATOM 836 NH2 ARG A 56 5.178 9.440 -9.094 1.00 0.00 N ATOM 0 H ARG A 56 8.346 5.148 -6.410 1.00 0.00 H new ATOM 0 HA ARG A 56 7.751 7.572 -4.837 1.00 0.00 H new ATOM 0 HB2 ARG A 56 5.340 6.675 -5.581 1.00 0.00 H new ATOM 0 HB3 ARG A 56 6.317 7.700 -6.615 1.00 0.00 H new ATOM 0 HG2 ARG A 56 7.200 5.648 -7.756 1.00 0.00 H new ATOM 0 HG3 ARG A 56 6.138 4.668 -6.765 1.00 0.00 H new ATOM 0 HD2 ARG A 56 5.392 5.479 -9.184 1.00 0.00 H new ATOM 0 HD3 ARG A 56 4.230 5.337 -7.880 1.00 0.00 H new ATOM 0 HE ARG A 56 3.935 7.642 -7.904 1.00 0.00 H new ATOM 0 HH11 ARG A 56 6.940 6.783 -9.545 1.00 0.00 H new ATOM 0 HH12 ARG A 56 7.235 8.428 -10.117 1.00 0.00 H new ATOM 0 HH21 ARG A 56 4.320 9.754 -8.641 1.00 0.00 H new ATOM 0 HH22 ARG A 56 5.757 10.105 -9.607 1.00 0.00 H new ATOM 850 N LYS A 57 7.302 6.297 -2.766 1.00 0.00 N ATOM 851 CA LYS A 57 6.945 5.623 -1.523 1.00 0.00 C ATOM 852 C LYS A 57 6.534 6.633 -0.456 1.00 0.00 C ATOM 853 O LYS A 57 7.296 7.537 -0.116 1.00 0.00 O ATOM 854 CB LYS A 57 8.122 4.783 -1.019 1.00 0.00 C ATOM 855 CG LYS A 57 9.268 5.612 -0.466 1.00 0.00 C ATOM 856 CD LYS A 57 10.577 4.843 -0.495 1.00 0.00 C ATOM 857 CE LYS A 57 11.769 5.774 -0.650 1.00 0.00 C ATOM 858 NZ LYS A 57 12.196 6.350 0.656 1.00 0.00 N ATOM 0 H LYS A 57 7.779 7.190 -2.640 1.00 0.00 H new ATOM 0 HA LYS A 57 6.098 4.967 -1.724 1.00 0.00 H new ATOM 0 HB2 LYS A 57 7.767 4.105 -0.243 1.00 0.00 H new ATOM 0 HB3 LYS A 57 8.493 4.165 -1.837 1.00 0.00 H new ATOM 0 HG2 LYS A 57 9.370 6.528 -1.048 1.00 0.00 H new ATOM 0 HG3 LYS A 57 9.042 5.909 0.558 1.00 0.00 H new ATOM 0 HD2 LYS A 57 10.682 4.267 0.424 1.00 0.00 H new ATOM 0 HD3 LYS A 57 10.562 4.129 -1.319 1.00 0.00 H new ATOM 0 HE2 LYS A 57 12.601 5.228 -1.096 1.00 0.00 H new ATOM 0 HE3 LYS A 57 11.513 6.581 -1.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 13.011 6.979 0.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 11.411 6.892 1.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 12.465 5.581 1.303 1.00 0.00 H new ATOM 872 N GLY A 58 5.324 6.471 0.071 1.00 0.00 N ATOM 873 CA GLY A 58 4.833 7.375 1.095 1.00 0.00 C ATOM 874 C GLY A 58 3.703 6.774 1.905 1.00 0.00 C ATOM 875 O GLY A 58 3.181 5.712 1.566 1.00 0.00 O ATOM 0 H GLY A 58 4.675 5.730 -0.193 1.00 0.00 H new ATOM 0 HA2 GLY A 58 5.652 7.642 1.763 1.00 0.00 H new ATOM 0 HA3 GLY A 58 4.490 8.297 0.627 1.00 0.00 H new ATOM 879 N VAL A 59 3.322 7.453 2.983 1.00 0.00 N ATOM 880 CA VAL A 59 2.246 6.980 3.844 1.00 0.00 C ATOM 881 C VAL A 59 0.886 7.177 3.184 1.00 0.00 C ATOM 882 O VAL A 59 0.722 8.039 2.321 1.00 0.00 O ATOM 883 CB VAL A 59 2.255 7.706 5.203 1.00 0.00 C ATOM 884 CG1 VAL A 59 1.759 9.136 5.048 1.00 0.00 C ATOM 885 CG2 VAL A 59 1.411 6.948 6.218 1.00 0.00 C ATOM 0 H VAL A 59 3.744 8.333 3.280 1.00 0.00 H new ATOM 0 HA VAL A 59 2.416 5.916 4.007 1.00 0.00 H new ATOM 0 HB VAL A 59 3.281 7.740 5.570 1.00 0.00 H new ATOM 0 HG11 VAL A 59 1.772 9.633 6.018 1.00 0.00 H new ATOM 0 HG12 VAL A 59 2.408 9.673 4.356 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.741 9.128 4.659 1.00 0.00 H new ATOM 0 HG21 VAL A 59 1.429 7.475 7.172 1.00 0.00 H new ATOM 0 HG22 VAL A 59 0.384 6.881 5.859 1.00 0.00 H new ATOM 0 HG23 VAL A 59 1.815 5.944 6.350 1.00 0.00 H new ATOM 895 N PHE A 60 -0.088 6.371 3.596 1.00 0.00 N ATOM 896 CA PHE A 60 -1.434 6.456 3.045 1.00 0.00 C ATOM 897 C PHE A 60 -2.456 5.854 4.006 1.00 0.00 C ATOM 898 O PHE A 60 -2.166 4.920 4.754 1.00 0.00 O ATOM 899 CB PHE A 60 -1.502 5.738 1.696 1.00 0.00 C ATOM 900 CG PHE A 60 -1.116 4.288 1.768 1.00 0.00 C ATOM 901 CD1 PHE A 60 0.209 3.920 1.942 1.00 0.00 C ATOM 902 CD2 PHE A 60 -2.075 3.294 1.662 1.00 0.00 C ATOM 903 CE1 PHE A 60 0.569 2.586 2.010 1.00 0.00 C ATOM 904 CE2 PHE A 60 -1.722 1.960 1.729 1.00 0.00 C ATOM 905 CZ PHE A 60 -0.399 1.605 1.903 1.00 0.00 C ATOM 0 H PHE A 60 0.031 5.652 4.310 1.00 0.00 H new ATOM 0 HA PHE A 60 -1.674 7.510 2.901 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -2.515 5.817 1.302 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -0.845 6.246 0.990 1.00 0.00 H new ATOM 0 HD1 PHE A 60 0.969 4.683 2.025 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -3.111 3.565 1.525 1.00 0.00 H new ATOM 0 HE1 PHE A 60 1.605 2.311 2.146 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -2.480 1.195 1.645 1.00 0.00 H new ATOM 0 HZ PHE A 60 -0.121 0.563 1.955 1.00 0.00 H new ATOM 915 N PRO A 61 -3.680 6.401 3.987 1.00 0.00 N ATOM 916 CA PRO A 61 -4.768 5.934 4.850 1.00 0.00 C ATOM 917 C PRO A 61 -5.273 4.552 4.451 1.00 0.00 C ATOM 918 O PRO A 61 -5.906 4.388 3.408 1.00 0.00 O ATOM 919 CB PRO A 61 -5.863 6.984 4.640 1.00 0.00 C ATOM 920 CG PRO A 61 -5.589 7.550 3.289 1.00 0.00 C ATOM 921 CD PRO A 61 -4.096 7.516 3.121 1.00 0.00 C ATOM 0 HA PRO A 61 -4.449 5.831 5.887 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -6.856 6.536 4.688 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -5.824 7.756 5.408 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -6.082 6.964 2.513 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -5.968 8.569 3.209 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -3.812 7.345 2.082 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -3.636 8.456 3.427 1.00 0.00 H new ATOM 929 N VAL A 62 -4.989 3.559 5.288 1.00 0.00 N ATOM 930 CA VAL A 62 -5.415 2.190 5.022 1.00 0.00 C ATOM 931 C VAL A 62 -6.917 2.121 4.773 1.00 0.00 C ATOM 932 O VAL A 62 -7.401 1.229 4.076 1.00 0.00 O ATOM 933 CB VAL A 62 -5.057 1.254 6.192 1.00 0.00 C ATOM 934 CG1 VAL A 62 -5.409 -0.186 5.851 1.00 0.00 C ATOM 935 CG2 VAL A 62 -3.582 1.382 6.543 1.00 0.00 C ATOM 0 H VAL A 62 -4.466 3.677 6.156 1.00 0.00 H new ATOM 0 HA VAL A 62 -4.885 1.862 4.128 1.00 0.00 H new ATOM 0 HB VAL A 62 -5.642 1.549 7.063 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -5.149 -0.832 6.689 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -6.478 -0.262 5.652 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -4.853 -0.497 4.967 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -3.346 0.714 7.371 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -2.977 1.114 5.677 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -3.365 2.410 6.833 1.00 0.00 H new ATOM 945 N SER A 63 -7.651 3.069 5.346 1.00 0.00 N ATOM 946 CA SER A 63 -9.101 3.115 5.189 1.00 0.00 C ATOM 947 C SER A 63 -9.481 3.357 3.731 1.00 0.00 C ATOM 948 O SER A 63 -10.566 2.980 3.290 1.00 0.00 O ATOM 949 CB SER A 63 -9.697 4.211 6.074 1.00 0.00 C ATOM 950 OG SER A 63 -10.018 3.710 7.359 1.00 0.00 O ATOM 0 H SER A 63 -7.266 3.816 5.924 1.00 0.00 H new ATOM 0 HA SER A 63 -9.507 2.151 5.497 1.00 0.00 H new ATOM 0 HB2 SER A 63 -8.987 5.033 6.168 1.00 0.00 H new ATOM 0 HB3 SER A 63 -10.593 4.615 5.604 1.00 0.00 H new ATOM 0 HG SER A 63 -10.396 4.430 7.906 1.00 0.00 H new ATOM 956 N PHE A 64 -8.579 3.991 2.988 1.00 0.00 N ATOM 957 CA PHE A 64 -8.820 4.287 1.581 1.00 0.00 C ATOM 958 C PHE A 64 -8.450 3.094 0.704 1.00 0.00 C ATOM 959 O PHE A 64 -8.854 3.013 -0.456 1.00 0.00 O ATOM 960 CB PHE A 64 -8.018 5.518 1.152 1.00 0.00 C ATOM 961 CG PHE A 64 -8.639 6.816 1.581 1.00 0.00 C ATOM 962 CD1 PHE A 64 -9.124 6.975 2.869 1.00 0.00 C ATOM 963 CD2 PHE A 64 -8.736 7.878 0.696 1.00 0.00 C ATOM 964 CE1 PHE A 64 -9.697 8.169 3.266 1.00 0.00 C ATOM 965 CE2 PHE A 64 -9.307 9.075 1.087 1.00 0.00 C ATOM 966 CZ PHE A 64 -9.788 9.221 2.374 1.00 0.00 C ATOM 0 H PHE A 64 -7.675 4.309 3.337 1.00 0.00 H new ATOM 0 HA PHE A 64 -9.883 4.493 1.455 1.00 0.00 H new ATOM 0 HB2 PHE A 64 -7.013 5.450 1.568 1.00 0.00 H new ATOM 0 HB3 PHE A 64 -7.915 5.515 0.067 1.00 0.00 H new ATOM 0 HD1 PHE A 64 -9.054 6.157 3.571 1.00 0.00 H new ATOM 0 HD2 PHE A 64 -8.361 7.769 -0.311 1.00 0.00 H new ATOM 0 HE1 PHE A 64 -10.073 8.280 4.272 1.00 0.00 H new ATOM 0 HE2 PHE A 64 -9.377 9.895 0.387 1.00 0.00 H new ATOM 0 HZ PHE A 64 -10.234 10.155 2.682 1.00 0.00 H new ATOM 976 N VAL A 65 -7.677 2.170 1.268 1.00 0.00 N ATOM 977 CA VAL A 65 -7.252 0.981 0.538 1.00 0.00 C ATOM 978 C VAL A 65 -7.820 -0.285 1.172 1.00 0.00 C ATOM 979 O VAL A 65 -8.156 -0.301 2.357 1.00 0.00 O ATOM 980 CB VAL A 65 -5.716 0.873 0.488 1.00 0.00 C ATOM 981 CG1 VAL A 65 -5.104 2.181 0.012 1.00 0.00 C ATOM 982 CG2 VAL A 65 -5.166 0.481 1.850 1.00 0.00 C ATOM 0 H VAL A 65 -7.333 2.222 2.227 1.00 0.00 H new ATOM 0 HA VAL A 65 -7.635 1.078 -0.478 1.00 0.00 H new ATOM 0 HB VAL A 65 -5.446 0.094 -0.225 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -4.019 2.086 -0.017 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -5.474 2.414 -0.986 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -5.380 2.982 0.697 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -4.080 0.409 1.797 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -5.444 1.236 2.586 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -5.579 -0.483 2.145 1.00 0.00 H new ATOM 992 N HIS A 66 -7.923 -1.343 0.376 1.00 0.00 N ATOM 993 CA HIS A 66 -8.449 -2.615 0.859 1.00 0.00 C ATOM 994 C HIS A 66 -7.479 -3.754 0.558 1.00 0.00 C ATOM 995 O HIS A 66 -7.133 -3.998 -0.598 1.00 0.00 O ATOM 996 CB HIS A 66 -9.807 -2.905 0.221 1.00 0.00 C ATOM 997 CG HIS A 66 -9.710 -3.499 -1.151 1.00 0.00 C ATOM 998 ND1 HIS A 66 -9.038 -3.084 -2.250 1.00 0.00 N flip ATOM 999 CD2 HIS A 66 -10.355 -4.663 -1.514 1.00 0.00 C flip ATOM 1000 CE1 HIS A 66 -9.288 -3.995 -3.247 1.00 0.00 C flip ATOM 1001 NE2 HIS A 66 -10.085 -4.938 -2.778 1.00 0.00 N flip ATOM 0 H HIS A 66 -7.649 -1.346 -0.607 1.00 0.00 H new ATOM 0 HA HIS A 66 -8.572 -2.542 1.940 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -10.363 -3.587 0.864 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -10.379 -1.979 0.167 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -10.983 -5.257 -0.866 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -8.896 -3.948 -4.252 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -10.433 -5.741 -3.302 1.00 0.00 H new ATOM 1010 N ILE A 67 -7.043 -4.445 1.605 1.00 0.00 N ATOM 1011 CA ILE A 67 -6.112 -5.558 1.453 1.00 0.00 C ATOM 1012 C ILE A 67 -6.648 -6.590 0.466 1.00 0.00 C ATOM 1013 O ILE A 67 -7.736 -7.138 0.652 1.00 0.00 O ATOM 1014 CB ILE A 67 -5.835 -6.248 2.801 1.00 0.00 C ATOM 1015 CG1 ILE A 67 -5.285 -5.240 3.812 1.00 0.00 C ATOM 1016 CG2 ILE A 67 -4.862 -7.403 2.613 1.00 0.00 C ATOM 1017 CD1 ILE A 67 -5.116 -5.811 5.203 1.00 0.00 C ATOM 0 H ILE A 67 -7.319 -4.255 2.568 1.00 0.00 H new ATOM 0 HA ILE A 67 -5.180 -5.141 1.070 1.00 0.00 H new ATOM 0 HB ILE A 67 -6.773 -6.647 3.188 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -4.321 -4.873 3.459 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -5.956 -4.382 3.859 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -4.675 -7.882 3.574 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -5.289 -8.130 1.923 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -3.923 -7.026 2.207 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -4.722 -5.041 5.867 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -6.082 -6.153 5.576 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -4.422 -6.651 5.170 1.00 0.00 H new ATOM 1029 N LEU A 68 -5.878 -6.853 -0.583 1.00 0.00 N ATOM 1030 CA LEU A 68 -6.272 -7.821 -1.600 1.00 0.00 C ATOM 1031 C LEU A 68 -6.132 -9.247 -1.077 1.00 0.00 C ATOM 1032 O LEU A 68 -5.144 -9.927 -1.356 1.00 0.00 O ATOM 1033 CB LEU A 68 -5.425 -7.643 -2.861 1.00 0.00 C ATOM 1034 CG LEU A 68 -5.459 -6.255 -3.501 1.00 0.00 C ATOM 1035 CD1 LEU A 68 -4.143 -5.957 -4.202 1.00 0.00 C ATOM 1036 CD2 LEU A 68 -6.621 -6.145 -4.477 1.00 0.00 C ATOM 0 H LEU A 68 -4.976 -6.409 -0.752 1.00 0.00 H new ATOM 0 HA LEU A 68 -7.319 -7.644 -1.847 1.00 0.00 H new ATOM 0 HB2 LEU A 68 -4.390 -7.883 -2.617 1.00 0.00 H new ATOM 0 HB3 LEU A 68 -5.755 -8.371 -3.602 1.00 0.00 H new ATOM 0 HG LEU A 68 -5.602 -5.517 -2.712 1.00 0.00 H new ATOM 0 HD11 LEU A 68 -4.187 -4.965 -4.651 1.00 0.00 H new ATOM 0 HD12 LEU A 68 -3.329 -5.992 -3.478 1.00 0.00 H new ATOM 0 HD13 LEU A 68 -3.969 -6.700 -4.980 1.00 0.00 H new ATOM 0 HD21 LEU A 68 -6.629 -5.150 -4.923 1.00 0.00 H new ATOM 0 HD22 LEU A 68 -6.509 -6.893 -5.262 1.00 0.00 H new ATOM 0 HD23 LEU A 68 -7.559 -6.313 -3.947 1.00 0.00 H new