USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 497 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 15 TYR OH : rot 4:sc= 0.293 USER MOD Single : A 16 GLN : amide:sc= -4.09! C(o=-4.1!,f=-8.6!) USER MOD Single : A 17 LYS NZ :NH3+ 160:sc=-0.00426 (180deg=-0.315) USER MOD Single : A 22 GLN : amide:sc= -1.96 X(o=-2,f=-2.3) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= -0.666 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.101 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.362 K(o=-0.36,f=-0.87) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot -9:sc= -3.17 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN :FLIP amide:sc= -0.79 F(o=-1.4,f=-0.79) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0.113 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 MET CE :methyl -165:sc= -6.94! (180deg=-8.79!) USER MOD Single : A 64 GLN : amide:sc= -0.0033 X(o=-0.0033,f=-0.5) USER MOD Single : A 65 GLN : amide:sc= -0.0261 X(o=-0.026,f=0) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 163 N CYS A 11 -3.065 -9.920 -5.171 1.00 0.00 N ATOM 164 CA CYS A 11 -4.000 -9.846 -4.045 1.00 0.00 C ATOM 165 C CYS A 11 -3.271 -9.493 -2.750 1.00 0.00 C ATOM 166 O CYS A 11 -3.828 -8.849 -1.862 1.00 0.00 O ATOM 167 CB CYS A 11 -4.720 -11.184 -3.859 1.00 0.00 C ATOM 168 SG CYS A 11 -5.525 -11.663 -5.408 1.00 0.00 S ATOM 0 HA CYS A 11 -4.726 -9.065 -4.271 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.009 -11.952 -3.555 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.460 -11.102 -3.063 1.00 0.00 H new ATOM 173 N CYS A 12 -2.013 -9.922 -2.656 1.00 0.00 N ATOM 174 CA CYS A 12 -1.205 -9.646 -1.469 1.00 0.00 C ATOM 175 C CYS A 12 -1.837 -10.281 -0.233 1.00 0.00 C ATOM 176 O CYS A 12 -2.916 -9.884 0.205 1.00 0.00 O ATOM 177 CB CYS A 12 -1.076 -8.137 -1.244 1.00 0.00 C ATOM 178 SG CYS A 12 0.521 -7.769 -0.473 1.00 0.00 S ATOM 0 H CYS A 12 -1.535 -10.457 -3.381 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.215 -10.073 -1.631 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.162 -7.609 -2.194 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.888 -7.784 -0.608 1.00 0.00 H new ATOM 183 N LEU A 13 -1.149 -11.274 0.324 1.00 0.00 N ATOM 184 CA LEU A 13 -1.647 -11.961 1.511 1.00 0.00 C ATOM 185 C LEU A 13 -1.219 -11.223 2.776 1.00 0.00 C ATOM 186 O LEU A 13 -1.932 -11.215 3.779 1.00 0.00 O ATOM 187 CB LEU A 13 -1.114 -13.393 1.565 1.00 0.00 C ATOM 188 CG LEU A 13 -1.100 -14.132 0.225 1.00 0.00 C ATOM 189 CD1 LEU A 13 -0.074 -15.265 0.276 1.00 0.00 C ATOM 190 CD2 LEU A 13 -2.489 -14.714 -0.049 1.00 0.00 C ATOM 0 H LEU A 13 -0.254 -11.618 -0.024 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.735 -11.981 1.454 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.099 -13.371 1.961 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.719 -13.963 2.270 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.832 -13.437 -0.570 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.065 -15.791 -0.679 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.915 -14.851 0.472 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.340 -15.961 1.071 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.481 -15.241 -1.003 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.756 -15.409 0.747 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.221 -13.907 -0.086 1.00 0.00 H new ATOM 202 N GLY A 14 -0.044 -10.604 2.716 1.00 0.00 N ATOM 203 CA GLY A 14 0.476 -9.865 3.864 1.00 0.00 C ATOM 204 C GLY A 14 0.400 -8.362 3.620 1.00 0.00 C ATOM 205 O GLY A 14 0.310 -7.906 2.479 1.00 0.00 O ATOM 0 H GLY A 14 0.561 -10.598 1.895 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.094 -10.122 4.756 1.00 0.00 H new ATOM 0 HA3 GLY A 14 1.510 -10.156 4.051 1.00 0.00 H new ATOM 209 N TYR A 15 0.438 -7.596 4.707 1.00 0.00 N ATOM 210 CA TYR A 15 0.374 -6.141 4.607 1.00 0.00 C ATOM 211 C TYR A 15 1.413 -5.499 5.521 1.00 0.00 C ATOM 212 O TYR A 15 2.082 -6.182 6.297 1.00 0.00 O ATOM 213 CB TYR A 15 -1.016 -5.639 5.000 1.00 0.00 C ATOM 214 CG TYR A 15 -2.035 -6.156 4.013 1.00 0.00 C ATOM 215 CD1 TYR A 15 -2.438 -7.496 4.061 1.00 0.00 C ATOM 216 CD2 TYR A 15 -2.576 -5.295 3.051 1.00 0.00 C ATOM 217 CE1 TYR A 15 -3.382 -7.976 3.145 1.00 0.00 C ATOM 218 CE2 TYR A 15 -3.520 -5.775 2.135 1.00 0.00 C ATOM 219 CZ TYR A 15 -3.923 -7.115 2.183 1.00 0.00 C ATOM 220 OH TYR A 15 -4.854 -7.587 1.281 1.00 0.00 O ATOM 0 H TYR A 15 0.512 -7.954 5.659 1.00 0.00 H new ATOM 0 HA TYR A 15 0.580 -5.864 3.573 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -1.265 -5.976 6.006 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -1.030 -4.549 5.016 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -2.021 -8.159 4.804 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -2.266 -4.261 3.015 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -3.692 -9.010 3.181 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -3.937 -5.112 1.392 1.00 0.00 H new ATOM 0 HH TYR A 15 -5.071 -8.519 1.492 1.00 0.00 H new ATOM 230 N GLN A 16 1.545 -4.179 5.418 1.00 0.00 N ATOM 231 CA GLN A 16 2.511 -3.457 6.242 1.00 0.00 C ATOM 232 C GLN A 16 2.107 -3.501 7.708 1.00 0.00 C ATOM 233 O GLN A 16 1.062 -2.977 8.096 1.00 0.00 O ATOM 234 CB GLN A 16 2.611 -1.992 5.814 1.00 0.00 C ATOM 235 CG GLN A 16 4.018 -1.470 6.111 1.00 0.00 C ATOM 236 CD GLN A 16 5.012 -2.066 5.118 1.00 0.00 C ATOM 237 OE1 GLN A 16 4.731 -3.078 4.474 1.00 0.00 O ATOM 238 NE2 GLN A 16 6.173 -1.493 4.955 1.00 0.00 N ATOM 0 H GLN A 16 1.004 -3.594 4.782 1.00 0.00 H new ATOM 0 HA GLN A 16 3.477 -3.944 6.108 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.393 -1.897 4.750 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.870 -1.395 6.346 1.00 0.00 H new ATOM 0 HG2 GLN A 16 4.033 -0.382 6.046 1.00 0.00 H new ATOM 0 HG3 GLN A 16 4.306 -1.732 7.129 1.00 0.00 H new ATOM 0 HE21 GLN A 16 6.407 -0.655 5.487 1.00 0.00 H new ATOM 0 HE22 GLN A 16 6.846 -1.883 4.295 1.00 0.00 H new ATOM 247 N LYS A 17 2.954 -4.118 8.522 1.00 0.00 N ATOM 248 CA LYS A 17 2.685 -4.208 9.952 1.00 0.00 C ATOM 249 C LYS A 17 3.020 -2.886 10.657 1.00 0.00 C ATOM 250 O LYS A 17 2.659 -2.686 11.816 1.00 0.00 O ATOM 251 CB LYS A 17 3.510 -5.331 10.583 1.00 0.00 C ATOM 252 CG LYS A 17 2.851 -5.777 11.890 1.00 0.00 C ATOM 253 CD LYS A 17 3.928 -6.243 12.872 1.00 0.00 C ATOM 254 CE LYS A 17 4.361 -7.666 12.519 1.00 0.00 C ATOM 255 NZ LYS A 17 5.545 -7.615 11.615 1.00 0.00 N ATOM 0 H LYS A 17 3.823 -4.559 8.222 1.00 0.00 H new ATOM 0 HA LYS A 17 1.623 -4.421 10.075 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.584 -6.173 9.895 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.526 -4.986 10.775 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.282 -4.954 12.322 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.146 -6.585 11.697 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.785 -5.571 12.833 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.544 -6.211 13.891 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.606 -8.219 13.426 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.542 -8.197 12.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.042 -8.528 11.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.231 -7.421 10.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.189 -6.860 11.928 1.00 0.00 H new ATOM 269 N ARG A 18 3.710 -1.984 9.950 1.00 0.00 N ATOM 270 CA ARG A 18 4.073 -0.696 10.533 1.00 0.00 C ATOM 271 C ARG A 18 3.478 0.447 9.704 1.00 0.00 C ATOM 272 O ARG A 18 3.226 0.285 8.510 1.00 0.00 O ATOM 273 CB ARG A 18 5.594 -0.539 10.580 1.00 0.00 C ATOM 274 CG ARG A 18 6.172 -1.478 11.639 1.00 0.00 C ATOM 275 CD ARG A 18 7.635 -1.117 11.900 1.00 0.00 C ATOM 276 NE ARG A 18 8.314 -2.196 12.621 1.00 0.00 N ATOM 277 CZ ARG A 18 9.520 -2.030 13.183 1.00 0.00 C ATOM 278 NH1 ARG A 18 10.152 -0.882 13.110 1.00 0.00 N ATOM 279 NH2 ARG A 18 10.076 -3.028 13.813 1.00 0.00 N ATOM 0 H ARG A 18 4.022 -2.122 8.989 1.00 0.00 H new ATOM 0 HA ARG A 18 3.675 -0.658 11.547 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.024 -0.766 9.604 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.857 0.493 10.812 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.597 -1.400 12.562 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.096 -2.512 11.303 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.143 -0.929 10.954 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.690 -0.195 12.479 1.00 0.00 H new ATOM 0 HE ARG A 18 7.854 -3.103 12.698 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.726 -0.096 12.619 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.069 -0.776 13.544 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.594 -3.925 13.875 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.993 -2.912 14.244 1.00 0.00 H new ATOM 293 N PRO A 19 3.241 1.617 10.321 1.00 0.00 N ATOM 294 CA PRO A 19 2.667 2.771 9.607 1.00 0.00 C ATOM 295 C PRO A 19 3.714 3.576 8.840 1.00 0.00 C ATOM 296 O PRO A 19 4.799 3.858 9.349 1.00 0.00 O ATOM 297 CB PRO A 19 2.074 3.592 10.746 1.00 0.00 C ATOM 298 CG PRO A 19 2.823 3.206 12.016 1.00 0.00 C ATOM 299 CD PRO A 19 3.522 1.869 11.753 1.00 0.00 C ATOM 0 HA PRO A 19 1.948 2.475 8.843 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.178 4.659 10.547 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.008 3.390 10.851 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.551 3.973 12.279 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.134 3.119 12.856 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.593 1.929 11.949 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.126 1.076 12.387 1.00 0.00 H new ATOM 307 N LEU A 20 3.371 3.942 7.606 1.00 0.00 N ATOM 308 CA LEU A 20 4.285 4.716 6.767 1.00 0.00 C ATOM 309 C LEU A 20 3.863 6.190 6.742 1.00 0.00 C ATOM 310 O LEU A 20 2.673 6.495 6.819 1.00 0.00 O ATOM 311 CB LEU A 20 4.292 4.182 5.328 1.00 0.00 C ATOM 312 CG LEU A 20 4.042 2.678 5.175 1.00 0.00 C ATOM 313 CD1 LEU A 20 4.254 2.274 3.714 1.00 0.00 C ATOM 314 CD2 LEU A 20 5.014 1.900 6.068 1.00 0.00 C ATOM 0 H LEU A 20 2.477 3.718 7.168 1.00 0.00 H new ATOM 0 HA LEU A 20 5.285 4.622 7.191 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.533 4.717 4.758 1.00 0.00 H new ATOM 0 HB3 LEU A 20 5.256 4.419 4.877 1.00 0.00 H new ATOM 0 HG LEU A 20 3.019 2.449 5.472 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.077 1.204 3.603 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.559 2.825 3.080 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.277 2.505 3.417 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.834 0.831 5.957 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.039 2.128 5.775 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.862 2.187 7.108 1.00 0.00 H new ATOM 326 N PRO A 21 4.824 7.124 6.630 1.00 0.00 N ATOM 327 CA PRO A 21 4.505 8.562 6.594 1.00 0.00 C ATOM 328 C PRO A 21 4.124 9.042 5.196 1.00 0.00 C ATOM 329 O PRO A 21 4.812 8.755 4.216 1.00 0.00 O ATOM 330 CB PRO A 21 5.817 9.198 7.036 1.00 0.00 C ATOM 331 CG PRO A 21 6.927 8.198 6.719 1.00 0.00 C ATOM 332 CD PRO A 21 6.271 6.824 6.536 1.00 0.00 C ATOM 0 HA PRO A 21 3.647 8.815 7.217 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.985 10.139 6.513 1.00 0.00 H new ATOM 0 HB3 PRO A 21 5.796 9.425 8.102 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.461 8.491 5.815 1.00 0.00 H new ATOM 0 HG3 PRO A 21 7.659 8.169 7.526 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.528 6.380 5.574 1.00 0.00 H new ATOM 0 HD3 PRO A 21 6.587 6.121 7.307 1.00 0.00 H new ATOM 340 N GLN A 22 3.028 9.789 5.118 1.00 0.00 N ATOM 341 CA GLN A 22 2.570 10.323 3.838 1.00 0.00 C ATOM 342 C GLN A 22 3.498 11.442 3.341 1.00 0.00 C ATOM 343 O GLN A 22 3.381 11.898 2.203 1.00 0.00 O ATOM 344 CB GLN A 22 1.151 10.878 3.980 1.00 0.00 C ATOM 345 CG GLN A 22 0.507 11.001 2.598 1.00 0.00 C ATOM 346 CD GLN A 22 0.690 12.420 2.071 1.00 0.00 C ATOM 347 OE1 GLN A 22 1.219 12.621 0.978 1.00 0.00 O ATOM 348 NE2 GLN A 22 0.282 13.429 2.792 1.00 0.00 N ATOM 0 H GLN A 22 2.444 10.037 5.917 1.00 0.00 H new ATOM 0 HA GLN A 22 2.581 9.509 3.113 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.554 10.221 4.613 1.00 0.00 H new ATOM 0 HB3 GLN A 22 1.178 11.852 4.468 1.00 0.00 H new ATOM 0 HG2 GLN A 22 0.959 10.286 1.910 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.554 10.759 2.658 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.157 13.264 3.698 1.00 0.00 H new ATOM 0 HE22 GLN A 22 0.402 14.382 2.449 1.00 0.00 H new ATOM 357 N VAL A 23 4.417 11.886 4.207 1.00 0.00 N ATOM 358 CA VAL A 23 5.353 12.953 3.858 1.00 0.00 C ATOM 359 C VAL A 23 6.107 12.648 2.554 1.00 0.00 C ATOM 360 O VAL A 23 6.600 13.559 1.888 1.00 0.00 O ATOM 361 CB VAL A 23 6.357 13.147 5.006 1.00 0.00 C ATOM 362 CG1 VAL A 23 7.187 11.873 5.199 1.00 0.00 C ATOM 363 CG2 VAL A 23 7.291 14.317 4.696 1.00 0.00 C ATOM 0 H VAL A 23 4.530 11.521 5.153 1.00 0.00 H new ATOM 0 HA VAL A 23 4.780 13.867 3.702 1.00 0.00 H new ATOM 0 HB VAL A 23 5.803 13.360 5.920 1.00 0.00 H new ATOM 0 HG11 VAL A 23 7.895 12.020 6.014 1.00 0.00 H new ATOM 0 HG12 VAL A 23 6.525 11.041 5.439 1.00 0.00 H new ATOM 0 HG13 VAL A 23 7.731 11.651 4.281 1.00 0.00 H new ATOM 0 HG21 VAL A 23 7.998 14.445 5.516 1.00 0.00 H new ATOM 0 HG22 VAL A 23 7.837 14.113 3.775 1.00 0.00 H new ATOM 0 HG23 VAL A 23 6.705 15.228 4.576 1.00 0.00 H new ATOM 373 N LEU A 24 6.203 11.367 2.200 1.00 0.00 N ATOM 374 CA LEU A 24 6.917 10.988 0.976 1.00 0.00 C ATOM 375 C LEU A 24 6.091 10.051 0.084 1.00 0.00 C ATOM 376 O LEU A 24 6.554 9.637 -0.979 1.00 0.00 O ATOM 377 CB LEU A 24 8.269 10.331 1.320 1.00 0.00 C ATOM 378 CG LEU A 24 8.252 8.846 1.743 1.00 0.00 C ATOM 379 CD1 LEU A 24 7.073 8.562 2.677 1.00 0.00 C ATOM 380 CD2 LEU A 24 8.145 7.957 0.501 1.00 0.00 C ATOM 0 H LEU A 24 5.807 10.589 2.727 1.00 0.00 H new ATOM 0 HA LEU A 24 7.092 11.906 0.414 1.00 0.00 H new ATOM 0 HB2 LEU A 24 8.920 10.426 0.451 1.00 0.00 H new ATOM 0 HB3 LEU A 24 8.727 10.905 2.126 1.00 0.00 H new ATOM 0 HG LEU A 24 9.179 8.627 2.274 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.080 7.510 2.963 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.159 9.181 3.570 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.139 8.792 2.164 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.133 6.910 0.803 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.225 8.190 -0.035 1.00 0.00 H new ATOM 0 HD23 LEU A 24 9.000 8.137 -0.150 1.00 0.00 H new ATOM 392 N LEU A 25 4.871 9.718 0.507 1.00 0.00 N ATOM 393 CA LEU A 25 4.025 8.834 -0.289 1.00 0.00 C ATOM 394 C LEU A 25 3.506 9.570 -1.523 1.00 0.00 C ATOM 395 O LEU A 25 3.671 10.783 -1.653 1.00 0.00 O ATOM 396 CB LEU A 25 2.840 8.340 0.541 1.00 0.00 C ATOM 397 CG LEU A 25 2.358 6.920 0.230 1.00 0.00 C ATOM 398 CD1 LEU A 25 3.535 5.943 0.300 1.00 0.00 C ATOM 399 CD2 LEU A 25 1.301 6.516 1.259 1.00 0.00 C ATOM 0 H LEU A 25 4.454 10.041 1.380 1.00 0.00 H new ATOM 0 HA LEU A 25 4.624 7.979 -0.603 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.113 8.389 1.595 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.006 9.027 0.395 1.00 0.00 H new ATOM 0 HG LEU A 25 1.931 6.893 -0.773 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.185 4.935 0.078 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.292 6.233 -0.428 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.967 5.965 1.301 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.952 5.506 1.045 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.736 6.546 2.258 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.461 7.208 1.208 1.00 0.00 H new ATOM 411 N SER A 26 2.882 8.822 -2.430 1.00 0.00 N ATOM 412 CA SER A 26 2.348 9.418 -3.654 1.00 0.00 C ATOM 413 C SER A 26 0.851 9.146 -3.784 1.00 0.00 C ATOM 414 O SER A 26 0.033 10.063 -3.723 1.00 0.00 O ATOM 415 CB SER A 26 3.066 8.855 -4.881 1.00 0.00 C ATOM 416 OG SER A 26 3.175 9.870 -5.869 1.00 0.00 O ATOM 0 H SER A 26 2.734 7.816 -2.344 1.00 0.00 H new ATOM 0 HA SER A 26 2.512 10.494 -3.597 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.056 8.494 -4.603 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.516 8.002 -5.279 1.00 0.00 H new ATOM 0 HG SER A 26 3.636 9.512 -6.656 1.00 0.00 H new ATOM 422 N SER A 27 0.503 7.876 -3.970 1.00 0.00 N ATOM 423 CA SER A 27 -0.900 7.493 -4.116 1.00 0.00 C ATOM 424 C SER A 27 -1.080 6.006 -3.809 1.00 0.00 C ATOM 425 O SER A 27 -0.182 5.358 -3.271 1.00 0.00 O ATOM 426 CB SER A 27 -1.387 7.778 -5.538 1.00 0.00 C ATOM 427 OG SER A 27 -0.602 8.817 -6.108 1.00 0.00 O ATOM 0 H SER A 27 1.164 7.101 -4.023 1.00 0.00 H new ATOM 0 HA SER A 27 -1.487 8.081 -3.411 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.314 6.877 -6.147 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.438 8.068 -5.523 1.00 0.00 H new ATOM 0 HG SER A 27 -0.912 8.999 -7.020 1.00 0.00 H new ATOM 433 N TRP A 28 -2.251 5.472 -4.151 1.00 0.00 N ATOM 434 CA TRP A 28 -2.537 4.058 -3.901 1.00 0.00 C ATOM 435 C TRP A 28 -3.434 3.487 -4.992 1.00 0.00 C ATOM 436 O TRP A 28 -4.376 4.139 -5.444 1.00 0.00 O ATOM 437 CB TRP A 28 -3.240 3.882 -2.553 1.00 0.00 C ATOM 438 CG TRP A 28 -4.428 4.792 -2.481 1.00 0.00 C ATOM 439 CD1 TRP A 28 -4.392 6.081 -2.070 1.00 0.00 C ATOM 440 CD2 TRP A 28 -5.819 4.511 -2.821 1.00 0.00 C ATOM 441 NE1 TRP A 28 -5.668 6.608 -2.133 1.00 0.00 N ATOM 442 CE2 TRP A 28 -6.583 5.679 -2.589 1.00 0.00 C ATOM 443 CE3 TRP A 28 -6.487 3.368 -3.300 1.00 0.00 C ATOM 444 CZ2 TRP A 28 -7.958 5.713 -2.824 1.00 0.00 C ATOM 445 CZ3 TRP A 28 -7.871 3.400 -3.538 1.00 0.00 C ATOM 446 CH2 TRP A 28 -8.604 4.570 -3.300 1.00 0.00 C ATOM 0 H TRP A 28 -3.010 5.988 -4.597 1.00 0.00 H new ATOM 0 HA TRP A 28 -1.585 3.527 -3.894 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.555 2.846 -2.429 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -2.549 4.105 -1.740 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -3.509 6.612 -1.745 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -5.905 7.566 -1.874 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -5.932 2.461 -3.486 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -8.519 6.617 -2.639 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.373 2.518 -3.907 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -9.668 4.588 -3.485 1.00 0.00 H new ATOM 457 N TYR A 29 -3.143 2.254 -5.402 1.00 0.00 N ATOM 458 CA TYR A 29 -3.946 1.601 -6.433 1.00 0.00 C ATOM 459 C TYR A 29 -4.624 0.344 -5.856 1.00 0.00 C ATOM 460 O TYR A 29 -4.032 -0.357 -5.037 1.00 0.00 O ATOM 461 CB TYR A 29 -3.083 1.247 -7.667 1.00 0.00 C ATOM 462 CG TYR A 29 -2.210 0.028 -7.419 1.00 0.00 C ATOM 463 CD1 TYR A 29 -2.702 -1.248 -7.719 1.00 0.00 C ATOM 464 CD2 TYR A 29 -0.915 0.176 -6.907 1.00 0.00 C ATOM 465 CE1 TYR A 29 -1.900 -2.376 -7.509 1.00 0.00 C ATOM 466 CE2 TYR A 29 -0.114 -0.953 -6.695 1.00 0.00 C ATOM 467 CZ TYR A 29 -0.605 -2.229 -6.997 1.00 0.00 C ATOM 468 OH TYR A 29 0.185 -3.340 -6.790 1.00 0.00 O ATOM 0 H TYR A 29 -2.370 1.694 -5.043 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.720 2.295 -6.761 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -3.732 1.060 -8.522 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.453 2.098 -7.925 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -3.701 -1.362 -8.113 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.534 1.160 -6.676 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -2.280 -3.360 -7.742 1.00 0.00 H new ATOM 0 HE2 TYR A 29 0.884 -0.839 -6.298 1.00 0.00 H new ATOM 0 HH TYR A 29 1.054 -3.062 -6.432 1.00 0.00 H new ATOM 478 N PRO A 30 -5.871 0.045 -6.262 1.00 0.00 N ATOM 479 CA PRO A 30 -6.589 -1.135 -5.747 1.00 0.00 C ATOM 480 C PRO A 30 -6.185 -2.427 -6.451 1.00 0.00 C ATOM 481 O PRO A 30 -5.766 -2.418 -7.608 1.00 0.00 O ATOM 482 CB PRO A 30 -8.042 -0.787 -6.045 1.00 0.00 C ATOM 483 CG PRO A 30 -8.037 0.216 -7.193 1.00 0.00 C ATOM 484 CD PRO A 30 -6.639 0.841 -7.248 1.00 0.00 C ATOM 0 HA PRO A 30 -6.378 -1.325 -4.695 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.604 -1.681 -6.317 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.525 -0.362 -5.165 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.274 -0.278 -8.135 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -8.795 0.983 -7.036 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.206 0.771 -8.246 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -6.660 1.898 -6.983 1.00 0.00 H new ATOM 492 N THR A 31 -6.319 -3.540 -5.735 1.00 0.00 N ATOM 493 CA THR A 31 -5.969 -4.843 -6.292 1.00 0.00 C ATOM 494 C THR A 31 -7.233 -5.663 -6.555 1.00 0.00 C ATOM 495 O THR A 31 -8.349 -5.151 -6.464 1.00 0.00 O ATOM 496 CB THR A 31 -5.044 -5.602 -5.326 1.00 0.00 C ATOM 497 OG1 THR A 31 -4.682 -6.853 -5.895 1.00 0.00 O ATOM 498 CG2 THR A 31 -5.750 -5.832 -3.984 1.00 0.00 C ATOM 0 H THR A 31 -6.665 -3.566 -4.776 1.00 0.00 H new ATOM 0 HA THR A 31 -5.446 -4.689 -7.236 1.00 0.00 H new ATOM 0 HB THR A 31 -4.148 -5.006 -5.155 1.00 0.00 H new ATOM 0 HG1 THR A 31 -4.089 -7.333 -5.280 1.00 0.00 H new ATOM 0 HG21 THR A 31 -5.084 -6.370 -3.310 1.00 0.00 H new ATOM 0 HG22 THR A 31 -6.014 -4.871 -3.542 1.00 0.00 H new ATOM 0 HG23 THR A 31 -6.655 -6.418 -4.145 1.00 0.00 H new ATOM 506 N SER A 32 -7.047 -6.938 -6.883 1.00 0.00 N ATOM 507 CA SER A 32 -8.179 -7.821 -7.158 1.00 0.00 C ATOM 508 C SER A 32 -9.096 -7.915 -5.940 1.00 0.00 C ATOM 509 O SER A 32 -8.654 -7.778 -4.799 1.00 0.00 O ATOM 510 CB SER A 32 -7.687 -9.222 -7.520 1.00 0.00 C ATOM 511 OG SER A 32 -7.500 -9.303 -8.928 1.00 0.00 O ATOM 0 H SER A 32 -6.132 -7.381 -6.965 1.00 0.00 H new ATOM 0 HA SER A 32 -8.735 -7.402 -7.997 1.00 0.00 H new ATOM 0 HB2 SER A 32 -6.751 -9.436 -7.004 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.410 -9.970 -7.193 1.00 0.00 H new ATOM 0 HG SER A 32 -7.183 -10.199 -9.165 1.00 0.00 H new ATOM 517 N GLN A 33 -10.380 -8.146 -6.197 1.00 0.00 N ATOM 518 CA GLN A 33 -11.358 -8.255 -5.119 1.00 0.00 C ATOM 519 C GLN A 33 -11.686 -9.719 -4.832 1.00 0.00 C ATOM 520 O GLN A 33 -12.027 -10.082 -3.706 1.00 0.00 O ATOM 521 CB GLN A 33 -12.647 -7.519 -5.494 1.00 0.00 C ATOM 522 CG GLN A 33 -12.574 -6.074 -4.995 1.00 0.00 C ATOM 523 CD GLN A 33 -12.597 -6.059 -3.471 1.00 0.00 C ATOM 524 OE1 GLN A 33 -13.387 -6.768 -2.848 1.00 0.00 O ATOM 525 NE2 GLN A 33 -11.767 -5.285 -2.826 1.00 0.00 N ATOM 0 H GLN A 33 -10.766 -8.261 -7.134 1.00 0.00 H new ATOM 0 HA GLN A 33 -10.924 -7.803 -4.227 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -12.786 -7.535 -6.575 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -13.507 -8.024 -5.054 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -11.664 -5.598 -5.360 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -13.413 -5.500 -5.387 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -11.112 -4.697 -3.342 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -11.773 -5.268 -1.806 1.00 0.00 H new ATOM 534 N LEU A 34 -11.582 -10.555 -5.863 1.00 0.00 N ATOM 535 CA LEU A 34 -11.873 -11.977 -5.707 1.00 0.00 C ATOM 536 C LEU A 34 -10.635 -12.723 -5.207 1.00 0.00 C ATOM 537 O LEU A 34 -10.139 -13.650 -5.851 1.00 0.00 O ATOM 538 CB LEU A 34 -12.330 -12.582 -7.041 1.00 0.00 C ATOM 539 CG LEU A 34 -13.604 -11.975 -7.648 1.00 0.00 C ATOM 540 CD1 LEU A 34 -14.701 -11.890 -6.584 1.00 0.00 C ATOM 541 CD2 LEU A 34 -13.300 -10.570 -8.175 1.00 0.00 C ATOM 0 H LEU A 34 -11.302 -10.277 -6.804 1.00 0.00 H new ATOM 0 HA LEU A 34 -12.674 -12.081 -4.975 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -11.520 -12.476 -7.763 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -12.492 -13.650 -6.898 1.00 0.00 H new ATOM 0 HG LEU A 34 -13.945 -12.609 -8.466 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -15.601 -11.459 -7.023 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -14.923 -12.889 -6.210 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -14.361 -11.261 -5.761 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -14.204 -10.139 -8.606 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -12.953 -9.941 -7.355 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -12.526 -10.628 -8.940 1.00 0.00 H new ATOM 553 N CYS A 35 -10.143 -12.307 -4.044 1.00 0.00 N ATOM 554 CA CYS A 35 -8.965 -12.938 -3.456 1.00 0.00 C ATOM 555 C CYS A 35 -9.267 -13.404 -2.035 1.00 0.00 C ATOM 556 O CYS A 35 -10.302 -13.064 -1.463 1.00 0.00 O ATOM 557 CB CYS A 35 -7.788 -11.958 -3.419 1.00 0.00 C ATOM 558 SG CYS A 35 -7.486 -11.306 -5.081 1.00 0.00 S ATOM 0 H CYS A 35 -10.537 -11.543 -3.494 1.00 0.00 H new ATOM 0 HA CYS A 35 -8.700 -13.796 -4.075 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -8.004 -11.141 -2.731 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.895 -12.461 -3.047 1.00 0.00 H new ATOM 563 N SER A 36 -8.350 -14.186 -1.471 1.00 0.00 N ATOM 564 CA SER A 36 -8.528 -14.695 -0.113 1.00 0.00 C ATOM 565 C SER A 36 -8.589 -13.541 0.882 1.00 0.00 C ATOM 566 O SER A 36 -9.304 -13.600 1.883 1.00 0.00 O ATOM 567 CB SER A 36 -7.372 -15.620 0.268 1.00 0.00 C ATOM 568 OG SER A 36 -7.511 -16.853 -0.427 1.00 0.00 O ATOM 0 H SER A 36 -7.486 -14.479 -1.926 1.00 0.00 H new ATOM 0 HA SER A 36 -9.464 -15.253 -0.082 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.419 -15.153 0.018 1.00 0.00 H new ATOM 0 HB3 SER A 36 -7.369 -15.794 1.344 1.00 0.00 H new ATOM 0 HG SER A 36 -6.771 -17.449 -0.187 1.00 0.00 H new ATOM 574 N LYS A 37 -7.829 -12.488 0.593 1.00 0.00 N ATOM 575 CA LYS A 37 -7.799 -11.318 1.464 1.00 0.00 C ATOM 576 C LYS A 37 -7.047 -10.168 0.779 1.00 0.00 C ATOM 577 O LYS A 37 -5.913 -9.852 1.144 1.00 0.00 O ATOM 578 CB LYS A 37 -7.114 -11.654 2.793 1.00 0.00 C ATOM 579 CG LYS A 37 -5.718 -12.219 2.523 1.00 0.00 C ATOM 580 CD LYS A 37 -5.328 -13.177 3.652 1.00 0.00 C ATOM 581 CE LYS A 37 -3.976 -13.817 3.334 1.00 0.00 C ATOM 582 NZ LYS A 37 -3.693 -14.896 4.321 1.00 0.00 N ATOM 0 H LYS A 37 -7.231 -12.421 -0.230 1.00 0.00 H new ATOM 0 HA LYS A 37 -8.827 -11.013 1.661 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -7.042 -10.760 3.413 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -7.710 -12.379 3.348 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -5.704 -12.742 1.567 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -4.993 -11.408 2.453 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -5.274 -12.638 4.598 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -6.089 -13.948 3.768 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -3.984 -14.226 2.324 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -3.189 -13.064 3.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -2.774 -15.332 4.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -3.668 -14.492 5.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -4.439 -15.619 4.269 1.00 0.00 H new ATOM 596 N PRO A 38 -7.664 -9.527 -0.229 1.00 0.00 N ATOM 597 CA PRO A 38 -7.023 -8.415 -0.953 1.00 0.00 C ATOM 598 C PRO A 38 -7.165 -7.077 -0.229 1.00 0.00 C ATOM 599 O PRO A 38 -7.921 -6.951 0.734 1.00 0.00 O ATOM 600 CB PRO A 38 -7.792 -8.399 -2.268 1.00 0.00 C ATOM 601 CG PRO A 38 -9.148 -9.043 -2.003 1.00 0.00 C ATOM 602 CD PRO A 38 -9.024 -9.861 -0.713 1.00 0.00 C ATOM 0 HA PRO A 38 -5.947 -8.552 -1.059 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -7.915 -7.378 -2.630 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -7.249 -8.947 -3.038 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -9.921 -8.281 -1.901 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -9.438 -9.683 -2.836 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -9.789 -9.586 0.013 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -9.133 -10.929 -0.901 1.00 0.00 H new ATOM 610 N GLY A 39 -6.427 -6.083 -0.711 1.00 0.00 N ATOM 611 CA GLY A 39 -6.470 -4.751 -0.113 1.00 0.00 C ATOM 612 C GLY A 39 -6.061 -3.696 -1.135 1.00 0.00 C ATOM 613 O GLY A 39 -6.650 -3.592 -2.211 1.00 0.00 O ATOM 0 H GLY A 39 -5.796 -6.171 -1.508 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -7.475 -4.542 0.253 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.803 -4.710 0.748 1.00 0.00 H new ATOM 617 N VAL A 40 -5.041 -2.915 -0.789 1.00 0.00 N ATOM 618 CA VAL A 40 -4.556 -1.873 -1.689 1.00 0.00 C ATOM 619 C VAL A 40 -3.067 -1.627 -1.468 1.00 0.00 C ATOM 620 O VAL A 40 -2.590 -1.577 -0.334 1.00 0.00 O ATOM 621 CB VAL A 40 -5.320 -0.565 -1.465 1.00 0.00 C ATOM 622 CG1 VAL A 40 -4.917 0.457 -2.527 1.00 0.00 C ATOM 623 CG2 VAL A 40 -6.822 -0.827 -1.561 1.00 0.00 C ATOM 0 H VAL A 40 -4.540 -2.982 0.097 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.719 -2.213 -2.712 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.079 -0.175 -0.476 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -5.463 1.386 -2.364 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -3.846 0.649 -2.459 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -5.154 0.066 -3.517 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -7.365 0.105 -1.401 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -7.060 -1.221 -2.549 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -7.114 -1.552 -0.801 1.00 0.00 H new ATOM 633 N ILE A 41 -2.344 -1.468 -2.570 1.00 0.00 N ATOM 634 CA ILE A 41 -0.908 -1.220 -2.504 1.00 0.00 C ATOM 635 C ILE A 41 -0.633 0.273 -2.709 1.00 0.00 C ATOM 636 O ILE A 41 -1.249 0.926 -3.551 1.00 0.00 O ATOM 637 CB ILE A 41 -0.184 -2.062 -3.575 1.00 0.00 C ATOM 638 CG1 ILE A 41 -0.219 -3.531 -3.153 1.00 0.00 C ATOM 639 CG2 ILE A 41 1.281 -1.624 -3.737 1.00 0.00 C ATOM 640 CD1 ILE A 41 -1.601 -4.115 -3.447 1.00 0.00 C ATOM 0 H ILE A 41 -2.725 -1.506 -3.515 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.531 -1.511 -1.523 1.00 0.00 H new ATOM 0 HB ILE A 41 -0.692 -1.918 -4.529 1.00 0.00 H new ATOM 0 HG12 ILE A 41 0.546 -4.092 -3.689 1.00 0.00 H new ATOM 0 HG13 ILE A 41 0.006 -3.620 -2.090 1.00 0.00 H new ATOM 0 HG21 ILE A 41 1.762 -2.237 -4.499 1.00 0.00 H new ATOM 0 HG22 ILE A 41 1.317 -0.577 -4.038 1.00 0.00 H new ATOM 0 HG23 ILE A 41 1.804 -1.747 -2.789 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -1.625 -5.162 -3.146 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -2.356 -3.560 -2.891 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -1.808 -4.040 -4.514 1.00 0.00 H new ATOM 652 N PHE A 42 0.303 0.798 -1.923 1.00 0.00 N ATOM 653 CA PHE A 42 0.663 2.210 -2.015 1.00 0.00 C ATOM 654 C PHE A 42 1.893 2.388 -2.894 1.00 0.00 C ATOM 655 O PHE A 42 2.718 1.487 -3.015 1.00 0.00 O ATOM 656 CB PHE A 42 0.977 2.772 -0.628 1.00 0.00 C ATOM 657 CG PHE A 42 -0.297 3.233 0.034 1.00 0.00 C ATOM 658 CD1 PHE A 42 -1.045 2.339 0.805 1.00 0.00 C ATOM 659 CD2 PHE A 42 -0.726 4.555 -0.122 1.00 0.00 C ATOM 660 CE1 PHE A 42 -2.225 2.766 1.423 1.00 0.00 C ATOM 661 CE2 PHE A 42 -1.905 4.984 0.495 1.00 0.00 C ATOM 662 CZ PHE A 42 -2.655 4.089 1.268 1.00 0.00 C ATOM 0 H PHE A 42 0.822 0.272 -1.220 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.183 2.743 -2.448 1.00 0.00 H new ATOM 0 HB2 PHE A 42 1.460 2.010 -0.017 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.676 3.604 -0.712 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -0.712 1.318 0.924 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -0.147 5.244 -0.719 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -2.804 2.076 2.019 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.237 6.005 0.376 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.566 4.420 1.745 1.00 0.00 H new ATOM 672 N LEU A 43 2.008 3.564 -3.500 1.00 0.00 N ATOM 673 CA LEU A 43 3.148 3.861 -4.362 1.00 0.00 C ATOM 674 C LEU A 43 3.863 5.115 -3.871 1.00 0.00 C ATOM 675 O LEU A 43 3.433 6.234 -4.150 1.00 0.00 O ATOM 676 CB LEU A 43 2.678 4.089 -5.801 1.00 0.00 C ATOM 677 CG LEU A 43 2.596 2.835 -6.677 1.00 0.00 C ATOM 678 CD1 LEU A 43 1.785 1.753 -5.963 1.00 0.00 C ATOM 679 CD2 LEU A 43 1.910 3.191 -7.995 1.00 0.00 C ATOM 0 H LEU A 43 1.332 4.323 -3.412 1.00 0.00 H new ATOM 0 HA LEU A 43 3.832 3.013 -4.332 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.693 4.556 -5.773 1.00 0.00 H new ATOM 0 HB3 LEU A 43 3.354 4.799 -6.277 1.00 0.00 H new ATOM 0 HG LEU A 43 3.602 2.461 -6.868 1.00 0.00 H new ATOM 0 HD11 LEU A 43 1.731 0.864 -6.592 1.00 0.00 H new ATOM 0 HD12 LEU A 43 2.267 1.500 -5.019 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.778 2.122 -5.769 1.00 0.00 H new ATOM 0 HD21 LEU A 43 1.848 2.303 -8.624 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.906 3.564 -7.793 1.00 0.00 H new ATOM 0 HD23 LEU A 43 2.486 3.960 -8.509 1.00 0.00 H new ATOM 691 N THR A 44 4.962 4.926 -3.141 1.00 0.00 N ATOM 692 CA THR A 44 5.714 6.068 -2.634 1.00 0.00 C ATOM 693 C THR A 44 6.292 6.864 -3.800 1.00 0.00 C ATOM 694 O THR A 44 6.326 6.388 -4.936 1.00 0.00 O ATOM 695 CB THR A 44 6.854 5.602 -1.729 1.00 0.00 C ATOM 696 OG1 THR A 44 7.742 4.787 -2.478 1.00 0.00 O ATOM 697 CG2 THR A 44 6.283 4.797 -0.560 1.00 0.00 C ATOM 0 H THR A 44 5.343 4.013 -2.893 1.00 0.00 H new ATOM 0 HA THR A 44 5.037 6.697 -2.056 1.00 0.00 H new ATOM 0 HB THR A 44 7.391 6.468 -1.342 1.00 0.00 H new ATOM 0 HG1 THR A 44 7.348 4.593 -3.354 1.00 0.00 H new ATOM 0 HG21 THR A 44 7.097 4.465 0.085 1.00 0.00 H new ATOM 0 HG22 THR A 44 5.598 5.423 0.013 1.00 0.00 H new ATOM 0 HG23 THR A 44 5.747 3.929 -0.943 1.00 0.00 H new ATOM 705 N LYS A 45 6.748 8.080 -3.512 1.00 0.00 N ATOM 706 CA LYS A 45 7.323 8.934 -4.552 1.00 0.00 C ATOM 707 C LYS A 45 8.514 8.243 -5.213 1.00 0.00 C ATOM 708 O LYS A 45 8.550 8.058 -6.429 1.00 0.00 O ATOM 709 CB LYS A 45 7.787 10.264 -3.958 1.00 0.00 C ATOM 710 CG LYS A 45 6.569 11.123 -3.613 1.00 0.00 C ATOM 711 CD LYS A 45 6.903 12.034 -2.431 1.00 0.00 C ATOM 712 CE LYS A 45 7.431 13.372 -2.951 1.00 0.00 C ATOM 713 NZ LYS A 45 6.285 14.245 -3.334 1.00 0.00 N ATOM 0 H LYS A 45 6.732 8.494 -2.580 1.00 0.00 H new ATOM 0 HA LYS A 45 6.550 9.120 -5.298 1.00 0.00 H new ATOM 0 HB2 LYS A 45 8.385 10.086 -3.064 1.00 0.00 H new ATOM 0 HB3 LYS A 45 8.425 10.789 -4.669 1.00 0.00 H new ATOM 0 HG2 LYS A 45 6.277 11.722 -4.476 1.00 0.00 H new ATOM 0 HG3 LYS A 45 5.720 10.486 -3.366 1.00 0.00 H new ATOM 0 HD2 LYS A 45 6.015 12.194 -1.820 1.00 0.00 H new ATOM 0 HD3 LYS A 45 7.649 11.560 -1.792 1.00 0.00 H new ATOM 0 HE2 LYS A 45 8.033 13.860 -2.184 1.00 0.00 H new ATOM 0 HE3 LYS A 45 8.081 13.209 -3.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 6.645 15.155 -3.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 5.728 13.780 -4.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 5.682 14.411 -2.503 1.00 0.00 H new ATOM 727 N ARG A 46 9.486 7.864 -4.390 1.00 0.00 N ATOM 728 CA ARG A 46 10.683 7.193 -4.894 1.00 0.00 C ATOM 729 C ARG A 46 11.027 5.946 -4.067 1.00 0.00 C ATOM 730 O ARG A 46 12.050 5.303 -4.305 1.00 0.00 O ATOM 731 CB ARG A 46 11.872 8.145 -4.834 1.00 0.00 C ATOM 732 CG ARG A 46 13.053 7.540 -5.594 1.00 0.00 C ATOM 733 CD ARG A 46 13.996 8.658 -6.047 1.00 0.00 C ATOM 734 NE ARG A 46 15.244 8.100 -6.572 1.00 0.00 N ATOM 735 CZ ARG A 46 16.099 8.830 -7.303 1.00 0.00 C ATOM 736 NH1 ARG A 46 15.854 10.088 -7.582 1.00 0.00 N ATOM 737 NH2 ARG A 46 17.197 8.279 -7.745 1.00 0.00 N ATOM 0 H ARG A 46 9.471 8.007 -3.380 1.00 0.00 H new ATOM 0 HA ARG A 46 10.477 6.891 -5.921 1.00 0.00 H new ATOM 0 HB2 ARG A 46 11.602 9.108 -5.268 1.00 0.00 H new ATOM 0 HB3 ARG A 46 12.151 8.330 -3.797 1.00 0.00 H new ATOM 0 HG2 ARG A 46 13.587 6.836 -4.956 1.00 0.00 H new ATOM 0 HG3 ARG A 46 12.695 6.980 -6.458 1.00 0.00 H new ATOM 0 HD2 ARG A 46 13.511 9.262 -6.814 1.00 0.00 H new ATOM 0 HD3 ARG A 46 14.212 9.321 -5.209 1.00 0.00 H new ATOM 0 HE ARG A 46 15.470 7.125 -6.375 1.00 0.00 H new ATOM 0 HH11 ARG A 46 15.000 10.529 -7.241 1.00 0.00 H new ATOM 0 HH12 ARG A 46 16.518 10.625 -8.140 1.00 0.00 H new ATOM 0 HH21 ARG A 46 17.398 7.302 -7.533 1.00 0.00 H new ATOM 0 HH22 ARG A 46 17.854 8.826 -8.302 1.00 0.00 H new ATOM 751 N GLY A 47 10.182 5.612 -3.091 1.00 0.00 N ATOM 752 CA GLY A 47 10.438 4.452 -2.248 1.00 0.00 C ATOM 753 C GLY A 47 10.085 3.152 -2.962 1.00 0.00 C ATOM 754 O GLY A 47 10.763 2.738 -3.902 1.00 0.00 O ATOM 0 H GLY A 47 9.327 6.122 -2.869 1.00 0.00 H new ATOM 0 HA2 GLY A 47 11.489 4.436 -1.959 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.857 4.533 -1.330 1.00 0.00 H new ATOM 758 N ARG A 48 9.021 2.506 -2.493 1.00 0.00 N ATOM 759 CA ARG A 48 8.589 1.241 -3.083 1.00 0.00 C ATOM 760 C ARG A 48 7.089 1.035 -2.879 1.00 0.00 C ATOM 761 O ARG A 48 6.381 1.933 -2.422 1.00 0.00 O ATOM 762 CB ARG A 48 9.357 0.076 -2.439 1.00 0.00 C ATOM 763 CG ARG A 48 10.498 -0.363 -3.361 1.00 0.00 C ATOM 764 CD ARG A 48 10.023 -1.511 -4.254 1.00 0.00 C ATOM 765 NE ARG A 48 9.217 -1.000 -5.365 1.00 0.00 N ATOM 766 CZ ARG A 48 8.418 -1.796 -6.092 1.00 0.00 C ATOM 767 NH1 ARG A 48 8.324 -3.080 -5.837 1.00 0.00 N ATOM 768 NH2 ARG A 48 7.724 -1.284 -7.071 1.00 0.00 N ATOM 0 H ARG A 48 8.447 2.832 -1.715 1.00 0.00 H new ATOM 0 HA ARG A 48 8.797 1.271 -4.152 1.00 0.00 H new ATOM 0 HB2 ARG A 48 9.755 0.381 -1.471 1.00 0.00 H new ATOM 0 HB3 ARG A 48 8.682 -0.760 -2.256 1.00 0.00 H new ATOM 0 HG2 ARG A 48 10.827 0.476 -3.974 1.00 0.00 H new ATOM 0 HG3 ARG A 48 11.356 -0.681 -2.769 1.00 0.00 H new ATOM 0 HD2 ARG A 48 10.883 -2.057 -4.642 1.00 0.00 H new ATOM 0 HD3 ARG A 48 9.436 -2.217 -3.667 1.00 0.00 H new ATOM 0 HE ARG A 48 9.265 -0.007 -5.593 1.00 0.00 H new ATOM 0 HH11 ARG A 48 8.864 -3.489 -5.075 1.00 0.00 H new ATOM 0 HH12 ARG A 48 7.711 -3.668 -6.401 1.00 0.00 H new ATOM 0 HH21 ARG A 48 7.792 -0.287 -7.278 1.00 0.00 H new ATOM 0 HH22 ARG A 48 7.114 -1.880 -7.630 1.00 0.00 H new ATOM 782 N GLN A 49 6.617 -0.166 -3.213 1.00 0.00 N ATOM 783 CA GLN A 49 5.204 -0.490 -3.051 1.00 0.00 C ATOM 784 C GLN A 49 4.968 -1.134 -1.687 1.00 0.00 C ATOM 785 O GLN A 49 5.865 -1.756 -1.117 1.00 0.00 O ATOM 786 CB GLN A 49 4.741 -1.455 -4.144 1.00 0.00 C ATOM 787 CG GLN A 49 4.270 -0.661 -5.367 1.00 0.00 C ATOM 788 CD GLN A 49 4.662 -1.402 -6.640 1.00 0.00 C ATOM 789 OE1 GLN A 49 5.058 -0.722 -7.681 1.00 0.00 O flip ATOM 790 NE2 GLN A 49 4.606 -2.631 -6.692 1.00 0.00 N flip ATOM 0 H GLN A 49 7.187 -0.922 -3.593 1.00 0.00 H new ATOM 0 HA GLN A 49 4.634 0.436 -3.127 1.00 0.00 H new ATOM 0 HB2 GLN A 49 5.557 -2.122 -4.423 1.00 0.00 H new ATOM 0 HB3 GLN A 49 3.931 -2.081 -3.771 1.00 0.00 H new ATOM 0 HG2 GLN A 49 3.189 -0.526 -5.331 1.00 0.00 H new ATOM 0 HG3 GLN A 49 4.716 0.334 -5.361 1.00 0.00 H new ATOM 0 HE21 GLN A 49 4.296 -3.162 -5.878 1.00 0.00 H new ATOM 0 HE22 GLN A 49 4.869 -3.118 -7.549 1.00 0.00 H new ATOM 799 N VAL A 50 3.753 -0.977 -1.166 1.00 0.00 N ATOM 800 CA VAL A 50 3.418 -1.548 0.138 1.00 0.00 C ATOM 801 C VAL A 50 1.928 -1.881 0.214 1.00 0.00 C ATOM 802 O VAL A 50 1.074 -1.044 -0.075 1.00 0.00 O ATOM 803 CB VAL A 50 3.770 -0.560 1.260 1.00 0.00 C ATOM 804 CG1 VAL A 50 3.433 -1.163 2.627 1.00 0.00 C ATOM 805 CG2 VAL A 50 5.265 -0.250 1.215 1.00 0.00 C ATOM 0 H VAL A 50 2.994 -0.467 -1.618 1.00 0.00 H new ATOM 0 HA VAL A 50 3.997 -2.463 0.263 1.00 0.00 H new ATOM 0 HB VAL A 50 3.191 0.352 1.115 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.688 -0.451 3.412 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.367 -1.387 2.673 1.00 0.00 H new ATOM 0 HG13 VAL A 50 4.003 -2.081 2.770 1.00 0.00 H new ATOM 0 HG21 VAL A 50 5.515 0.451 2.011 1.00 0.00 H new ATOM 0 HG22 VAL A 50 5.832 -1.171 1.351 1.00 0.00 H new ATOM 0 HG23 VAL A 50 5.516 0.191 0.251 1.00 0.00 H new ATOM 815 N CYS A 51 1.634 -3.109 0.634 1.00 0.00 N ATOM 816 CA CYS A 51 0.249 -3.543 0.778 1.00 0.00 C ATOM 817 C CYS A 51 -0.334 -2.961 2.060 1.00 0.00 C ATOM 818 O CYS A 51 0.261 -3.079 3.132 1.00 0.00 O ATOM 819 CB CYS A 51 0.168 -5.069 0.843 1.00 0.00 C ATOM 820 SG CYS A 51 0.741 -5.776 -0.721 1.00 0.00 S ATOM 0 H CYS A 51 2.329 -3.814 0.878 1.00 0.00 H new ATOM 0 HA CYS A 51 -0.316 -3.193 -0.086 1.00 0.00 H new ATOM 0 HB2 CYS A 51 0.778 -5.441 1.666 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -0.858 -5.381 1.040 1.00 0.00 H new ATOM 825 N ALA A 52 -1.492 -2.320 1.946 1.00 0.00 N ATOM 826 CA ALA A 52 -2.122 -1.715 3.115 1.00 0.00 C ATOM 827 C ALA A 52 -3.576 -2.150 3.243 1.00 0.00 C ATOM 828 O ALA A 52 -4.338 -2.122 2.277 1.00 0.00 O ATOM 829 CB ALA A 52 -2.069 -0.190 3.019 1.00 0.00 C ATOM 0 H ALA A 52 -2.007 -2.206 1.073 1.00 0.00 H new ATOM 0 HA ALA A 52 -1.572 -2.050 3.994 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -2.543 0.247 3.898 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -1.030 0.135 2.967 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -2.596 0.137 2.123 1.00 0.00 H new ATOM 835 N ASP A 53 -3.952 -2.541 4.457 1.00 0.00 N ATOM 836 CA ASP A 53 -5.319 -2.971 4.721 1.00 0.00 C ATOM 837 C ASP A 53 -6.084 -1.850 5.416 1.00 0.00 C ATOM 838 O ASP A 53 -5.621 -1.284 6.406 1.00 0.00 O ATOM 839 CB ASP A 53 -5.332 -4.215 5.613 1.00 0.00 C ATOM 840 CG ASP A 53 -5.357 -5.467 4.743 1.00 0.00 C ATOM 841 OD1 ASP A 53 -5.997 -5.431 3.705 1.00 0.00 O ATOM 842 OD2 ASP A 53 -4.737 -6.444 5.128 1.00 0.00 O ATOM 0 H ASP A 53 -3.333 -2.569 5.268 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.794 -3.212 3.770 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -4.451 -4.224 6.255 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -6.204 -4.197 6.267 1.00 0.00 H new ATOM 847 N LYS A 54 -7.260 -1.530 4.884 1.00 0.00 N ATOM 848 CA LYS A 54 -8.083 -0.465 5.459 1.00 0.00 C ATOM 849 C LYS A 54 -8.397 -0.738 6.931 1.00 0.00 C ATOM 850 O LYS A 54 -8.713 0.180 7.687 1.00 0.00 O ATOM 851 CB LYS A 54 -9.397 -0.331 4.686 1.00 0.00 C ATOM 852 CG LYS A 54 -9.108 0.160 3.267 1.00 0.00 C ATOM 853 CD LYS A 54 -10.143 -0.425 2.303 1.00 0.00 C ATOM 854 CE LYS A 54 -9.538 -0.523 0.902 1.00 0.00 C ATOM 855 NZ LYS A 54 -10.615 -0.367 -0.116 1.00 0.00 N ATOM 0 H LYS A 54 -7.663 -1.985 4.065 1.00 0.00 H new ATOM 0 HA LYS A 54 -7.515 0.462 5.386 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -9.910 -1.292 4.652 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -10.061 0.367 5.195 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -9.140 1.249 3.234 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -8.104 -0.139 2.965 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -10.457 -1.411 2.645 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -11.033 0.204 2.283 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -8.780 0.249 0.767 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -9.040 -1.484 0.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -10.204 -0.434 -1.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -11.323 -1.119 0.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -11.071 0.560 0.000 1.00 0.00 H new ATOM 869 N SER A 55 -8.305 -2.008 7.336 1.00 0.00 N ATOM 870 CA SER A 55 -8.581 -2.380 8.725 1.00 0.00 C ATOM 871 C SER A 55 -7.698 -1.582 9.684 1.00 0.00 C ATOM 872 O SER A 55 -8.092 -1.284 10.812 1.00 0.00 O ATOM 873 CB SER A 55 -8.331 -3.872 8.943 1.00 0.00 C ATOM 874 OG SER A 55 -8.475 -4.561 7.707 1.00 0.00 O ATOM 0 H SER A 55 -8.045 -2.786 6.730 1.00 0.00 H new ATOM 0 HA SER A 55 -9.628 -2.155 8.926 1.00 0.00 H new ATOM 0 HB2 SER A 55 -7.330 -4.029 9.345 1.00 0.00 H new ATOM 0 HB3 SER A 55 -9.035 -4.267 9.676 1.00 0.00 H new ATOM 0 HG SER A 55 -8.313 -5.518 7.845 1.00 0.00 H new ATOM 880 N LYS A 56 -6.500 -1.236 9.218 1.00 0.00 N ATOM 881 CA LYS A 56 -5.568 -0.466 10.036 1.00 0.00 C ATOM 882 C LYS A 56 -6.102 0.947 10.249 1.00 0.00 C ATOM 883 O LYS A 56 -7.211 1.275 9.828 1.00 0.00 O ATOM 884 CB LYS A 56 -4.198 -0.389 9.358 1.00 0.00 C ATOM 885 CG LYS A 56 -3.319 -1.541 9.849 1.00 0.00 C ATOM 886 CD LYS A 56 -2.832 -1.243 11.269 1.00 0.00 C ATOM 887 CE LYS A 56 -2.039 -2.439 11.798 1.00 0.00 C ATOM 888 NZ LYS A 56 -1.933 -2.348 13.282 1.00 0.00 N ATOM 0 H LYS A 56 -6.155 -1.474 8.288 1.00 0.00 H new ATOM 0 HA LYS A 56 -5.464 -0.966 10.999 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -4.313 -0.441 8.275 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -3.723 0.566 9.582 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -3.883 -2.474 9.835 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -2.468 -1.673 9.181 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -2.207 -0.350 11.271 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -3.681 -1.039 11.921 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -2.531 -3.369 11.514 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -1.045 -2.455 11.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -1.394 -3.161 13.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -1.445 -1.467 13.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -2.886 -2.352 13.699 1.00 0.00 H new ATOM 902 N ASP A 57 -5.303 1.781 10.909 1.00 0.00 N ATOM 903 CA ASP A 57 -5.713 3.158 11.172 1.00 0.00 C ATOM 904 C ASP A 57 -4.888 4.132 10.341 1.00 0.00 C ATOM 905 O ASP A 57 -5.399 5.143 9.857 1.00 0.00 O ATOM 906 CB ASP A 57 -5.541 3.496 12.654 1.00 0.00 C ATOM 907 CG ASP A 57 -6.604 2.768 13.469 1.00 0.00 C ATOM 908 OD1 ASP A 57 -6.678 1.555 13.360 1.00 0.00 O ATOM 909 OD2 ASP A 57 -7.329 3.433 14.191 1.00 0.00 O ATOM 0 H ASP A 57 -4.381 1.533 11.267 1.00 0.00 H new ATOM 0 HA ASP A 57 -6.764 3.251 10.899 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -4.546 3.205 12.991 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -5.626 4.572 12.805 1.00 0.00 H new ATOM 914 N TRP A 58 -3.607 3.820 10.172 1.00 0.00 N ATOM 915 CA TRP A 58 -2.729 4.684 9.388 1.00 0.00 C ATOM 916 C TRP A 58 -3.005 4.516 7.898 1.00 0.00 C ATOM 917 O TRP A 58 -2.795 5.437 7.109 1.00 0.00 O ATOM 918 CB TRP A 58 -1.253 4.386 9.674 1.00 0.00 C ATOM 919 CG TRP A 58 -0.933 2.949 9.389 1.00 0.00 C ATOM 920 CD1 TRP A 58 -1.006 1.944 10.291 1.00 0.00 C ATOM 921 CD2 TRP A 58 -0.466 2.348 8.145 1.00 0.00 C ATOM 922 NE1 TRP A 58 -0.612 0.765 9.682 1.00 0.00 N ATOM 923 CE2 TRP A 58 -0.270 0.961 8.358 1.00 0.00 C ATOM 924 CE3 TRP A 58 -0.194 2.865 6.867 1.00 0.00 C ATOM 925 CZ2 TRP A 58 0.181 0.120 7.335 1.00 0.00 C ATOM 926 CZ3 TRP A 58 0.258 2.023 5.837 1.00 0.00 C ATOM 927 CH2 TRP A 58 0.446 0.655 6.072 1.00 0.00 C ATOM 0 H TRP A 58 -3.159 2.990 10.560 1.00 0.00 H new ATOM 0 HA TRP A 58 -2.937 5.714 9.679 1.00 0.00 H new ATOM 0 HB2 TRP A 58 -0.622 5.031 9.063 1.00 0.00 H new ATOM 0 HB3 TRP A 58 -1.027 4.614 10.716 1.00 0.00 H new ATOM 0 HD1 TRP A 58 -1.321 2.045 11.319 1.00 0.00 H new ATOM 0 HE1 TRP A 58 -0.578 -0.139 10.154 1.00 0.00 H new ATOM 0 HE3 TRP A 58 -0.334 3.919 6.675 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 0.323 -0.934 7.520 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 0.462 2.433 4.859 1.00 0.00 H new ATOM 0 HH2 TRP A 58 0.796 0.014 5.277 1.00 0.00 H new ATOM 938 N VAL A 59 -3.490 3.337 7.522 1.00 0.00 N ATOM 939 CA VAL A 59 -3.803 3.075 6.123 1.00 0.00 C ATOM 940 C VAL A 59 -5.027 3.881 5.710 1.00 0.00 C ATOM 941 O VAL A 59 -5.102 4.400 4.598 1.00 0.00 O ATOM 942 CB VAL A 59 -4.085 1.587 5.907 1.00 0.00 C ATOM 943 CG1 VAL A 59 -4.261 1.306 4.414 1.00 0.00 C ATOM 944 CG2 VAL A 59 -2.908 0.769 6.441 1.00 0.00 C ATOM 0 H VAL A 59 -3.672 2.559 8.156 1.00 0.00 H new ATOM 0 HA VAL A 59 -2.946 3.367 5.516 1.00 0.00 H new ATOM 0 HB VAL A 59 -4.997 1.311 6.436 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -4.462 0.245 4.265 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -5.097 1.891 4.030 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.350 1.581 3.882 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -3.104 -0.292 6.289 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.999 1.050 5.909 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -2.781 0.966 7.505 1.00 0.00 H new ATOM 954 N LYS A 60 -5.986 3.975 6.623 1.00 0.00 N ATOM 955 CA LYS A 60 -7.215 4.716 6.351 1.00 0.00 C ATOM 956 C LYS A 60 -6.913 6.183 6.063 1.00 0.00 C ATOM 957 O LYS A 60 -7.369 6.736 5.063 1.00 0.00 O ATOM 958 CB LYS A 60 -8.164 4.626 7.548 1.00 0.00 C ATOM 959 CG LYS A 60 -9.582 4.987 7.103 1.00 0.00 C ATOM 960 CD LYS A 60 -10.570 4.644 8.220 1.00 0.00 C ATOM 961 CE LYS A 60 -12.001 4.847 7.717 1.00 0.00 C ATOM 962 NZ LYS A 60 -12.943 4.073 8.574 1.00 0.00 N ATOM 0 H LYS A 60 -5.939 3.552 7.550 1.00 0.00 H new ATOM 0 HA LYS A 60 -7.686 4.271 5.475 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -8.147 3.619 7.964 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -7.836 5.302 8.337 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -9.641 6.049 6.865 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -9.840 4.442 6.195 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -10.429 3.612 8.540 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -10.386 5.275 9.089 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -12.259 5.906 7.739 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -12.083 4.520 6.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -13.916 4.211 8.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -12.701 3.063 8.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -12.871 4.405 9.557 1.00 0.00 H new ATOM 976 N LYS A 61 -6.141 6.809 6.947 1.00 0.00 N ATOM 977 CA LYS A 61 -5.793 8.218 6.765 1.00 0.00 C ATOM 978 C LYS A 61 -5.027 8.411 5.460 1.00 0.00 C ATOM 979 O LYS A 61 -5.139 9.447 4.807 1.00 0.00 O ATOM 980 CB LYS A 61 -4.940 8.721 7.932 1.00 0.00 C ATOM 981 CG LYS A 61 -3.701 7.834 8.085 1.00 0.00 C ATOM 982 CD LYS A 61 -2.762 8.446 9.126 1.00 0.00 C ATOM 983 CE LYS A 61 -3.347 8.244 10.525 1.00 0.00 C ATOM 984 NZ LYS A 61 -2.990 9.406 11.386 1.00 0.00 N ATOM 0 H LYS A 61 -5.750 6.374 7.783 1.00 0.00 H new ATOM 0 HA LYS A 61 -6.720 8.791 6.730 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -4.640 9.754 7.757 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -5.523 8.710 8.853 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -3.995 6.830 8.390 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -3.188 7.739 7.128 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -1.778 7.981 9.061 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -2.626 9.509 8.928 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -4.431 8.141 10.466 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -2.962 7.322 10.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -3.388 9.269 12.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -1.955 9.484 11.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -3.378 10.277 10.971 1.00 0.00 H new ATOM 998 N LEU A 62 -4.259 7.394 5.082 1.00 0.00 N ATOM 999 CA LEU A 62 -3.492 7.460 3.844 1.00 0.00 C ATOM 1000 C LEU A 62 -4.434 7.508 2.655 1.00 0.00 C ATOM 1001 O LEU A 62 -4.364 8.407 1.816 1.00 0.00 O ATOM 1002 CB LEU A 62 -2.602 6.233 3.693 1.00 0.00 C ATOM 1003 CG LEU A 62 -1.316 6.247 4.510 1.00 0.00 C ATOM 1004 CD1 LEU A 62 -0.650 4.879 4.391 1.00 0.00 C ATOM 1005 CD2 LEU A 62 -0.375 7.324 3.965 1.00 0.00 C ATOM 0 H LEU A 62 -4.152 6.526 5.607 1.00 0.00 H new ATOM 0 HA LEU A 62 -2.875 8.358 3.881 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.179 5.351 3.972 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -2.341 6.123 2.640 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.539 6.464 5.555 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.273 4.872 4.971 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.324 4.112 4.772 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.423 4.675 3.345 1.00 0.00 H new ATOM 0 HD21 LEU A 62 0.545 7.333 4.550 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -0.140 7.108 2.923 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -0.859 8.298 4.034 1.00 0.00 H new ATOM 1017 N MET A 63 -5.324 6.517 2.592 1.00 0.00 N ATOM 1018 CA MET A 63 -6.298 6.431 1.498 1.00 0.00 C ATOM 1019 C MET A 63 -7.040 7.753 1.325 1.00 0.00 C ATOM 1020 O MET A 63 -7.242 8.230 0.209 1.00 0.00 O ATOM 1021 CB MET A 63 -7.322 5.327 1.773 1.00 0.00 C ATOM 1022 CG MET A 63 -6.626 3.962 1.822 1.00 0.00 C ATOM 1023 SD MET A 63 -5.919 3.564 0.202 1.00 0.00 S ATOM 1024 CE MET A 63 -7.388 2.784 -0.510 1.00 0.00 C ATOM 0 H MET A 63 -5.393 5.766 3.279 1.00 0.00 H new ATOM 0 HA MET A 63 -5.746 6.202 0.586 1.00 0.00 H new ATOM 0 HB2 MET A 63 -7.830 5.519 2.718 1.00 0.00 H new ATOM 0 HB3 MET A 63 -8.086 5.327 0.995 1.00 0.00 H new ATOM 0 HG2 MET A 63 -5.840 3.973 2.577 1.00 0.00 H new ATOM 0 HG3 MET A 63 -7.339 3.192 2.115 1.00 0.00 H new ATOM 0 HE1 MET A 63 -7.107 2.227 -1.404 1.00 0.00 H new ATOM 0 HE2 MET A 63 -7.828 2.103 0.219 1.00 0.00 H new ATOM 0 HE3 MET A 63 -8.116 3.551 -0.774 1.00 0.00 H new ATOM 1034 N GLN A 64 -7.432 8.341 2.448 1.00 0.00 N ATOM 1035 CA GLN A 64 -8.142 9.616 2.420 1.00 0.00 C ATOM 1036 C GLN A 64 -7.164 10.764 2.169 1.00 0.00 C ATOM 1037 O GLN A 64 -7.525 11.793 1.599 1.00 0.00 O ATOM 1038 CB GLN A 64 -8.863 9.858 3.748 1.00 0.00 C ATOM 1039 CG GLN A 64 -9.928 10.941 3.561 1.00 0.00 C ATOM 1040 CD GLN A 64 -10.569 11.260 4.906 1.00 0.00 C ATOM 1041 OE1 GLN A 64 -9.878 11.391 5.916 1.00 0.00 O ATOM 1042 NE2 GLN A 64 -11.865 11.396 4.981 1.00 0.00 N ATOM 0 H GLN A 64 -7.273 7.961 3.381 1.00 0.00 H new ATOM 0 HA GLN A 64 -8.873 9.576 1.613 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -9.326 8.935 4.096 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -8.148 10.164 4.512 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -9.478 11.839 3.138 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -10.687 10.602 2.856 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -12.438 11.288 4.144 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -12.304 11.611 5.876 1.00 0.00 H new ATOM 1051 N GLN A 65 -5.919 10.575 2.606 1.00 0.00 N ATOM 1052 CA GLN A 65 -4.893 11.600 2.431 1.00 0.00 C ATOM 1053 C GLN A 65 -4.460 11.697 0.970 1.00 0.00 C ATOM 1054 O GLN A 65 -4.098 12.770 0.488 1.00 0.00 O ATOM 1055 CB GLN A 65 -3.669 11.278 3.291 1.00 0.00 C ATOM 1056 CG GLN A 65 -3.855 11.870 4.693 1.00 0.00 C ATOM 1057 CD GLN A 65 -3.052 13.161 4.817 1.00 0.00 C ATOM 1058 OE1 GLN A 65 -2.045 13.208 5.525 1.00 0.00 O ATOM 1059 NE2 GLN A 65 -3.440 14.223 4.165 1.00 0.00 N ATOM 0 H GLN A 65 -5.600 9.730 3.079 1.00 0.00 H new ATOM 0 HA GLN A 65 -5.321 12.554 2.740 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.532 10.199 3.356 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -2.770 11.686 2.829 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -4.911 12.068 4.877 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -3.529 11.154 5.447 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -4.274 14.185 3.578 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -2.910 15.091 4.242 1.00 0.00 H new ATOM 1068 N LEU A 66 -4.500 10.566 0.269 1.00 0.00 N ATOM 1069 CA LEU A 66 -4.108 10.545 -1.136 1.00 0.00 C ATOM 1070 C LEU A 66 -5.326 10.282 -2.019 1.00 0.00 C ATOM 1071 O LEU A 66 -6.314 9.710 -1.558 1.00 0.00 O ATOM 1072 CB LEU A 66 -3.069 9.457 -1.387 1.00 0.00 C ATOM 1073 CG LEU A 66 -1.648 9.806 -0.938 1.00 0.00 C ATOM 1074 CD1 LEU A 66 -1.221 11.149 -1.538 1.00 0.00 C ATOM 1075 CD2 LEU A 66 -1.601 9.892 0.590 1.00 0.00 C ATOM 0 H LEU A 66 -4.795 9.665 0.645 1.00 0.00 H new ATOM 0 HA LEU A 66 -3.679 11.516 -1.382 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -3.384 8.549 -0.873 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -3.052 9.230 -2.453 1.00 0.00 H new ATOM 0 HG LEU A 66 -0.966 9.029 -1.283 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -0.209 11.388 -1.212 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -1.247 11.086 -2.626 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -1.903 11.930 -1.204 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -0.589 10.141 0.909 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -2.290 10.665 0.932 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -1.891 8.932 1.018 1.00 0.00 H new ATOM 1087 N PRO A 67 -5.282 10.678 -3.299 1.00 0.00 N ATOM 1088 CA PRO A 67 -6.412 10.448 -4.208 1.00 0.00 C ATOM 1089 C PRO A 67 -6.469 8.989 -4.670 1.00 0.00 C ATOM 1090 O PRO A 67 -7.168 8.175 -4.068 1.00 0.00 O ATOM 1091 CB PRO A 67 -6.121 11.416 -5.353 1.00 0.00 C ATOM 1092 CG PRO A 67 -4.622 11.688 -5.332 1.00 0.00 C ATOM 1093 CD PRO A 67 -4.122 11.365 -3.920 1.00 0.00 C ATOM 0 HA PRO A 67 -7.387 10.619 -3.751 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -6.422 10.986 -6.308 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -6.683 12.341 -5.229 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -4.109 11.073 -6.072 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -4.416 12.728 -5.584 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.240 10.726 -3.942 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -3.848 12.267 -3.373 1.00 0.00 H new ATOM 1101 N VAL A 68 -5.709 8.653 -5.720 1.00 0.00 N ATOM 1102 CA VAL A 68 -5.677 7.279 -6.216 1.00 0.00 C ATOM 1103 C VAL A 68 -4.733 7.177 -7.424 1.00 0.00 C ATOM 1104 O VAL A 68 -4.274 8.187 -7.956 1.00 0.00 O ATOM 1105 CB VAL A 68 -7.115 6.783 -6.560 1.00 0.00 C ATOM 1106 CG1 VAL A 68 -7.459 6.942 -8.053 1.00 0.00 C ATOM 1107 CG2 VAL A 68 -7.236 5.311 -6.164 1.00 0.00 C ATOM 0 H VAL A 68 -5.117 9.306 -6.234 1.00 0.00 H new ATOM 0 HA VAL A 68 -5.290 6.627 -5.433 1.00 0.00 H new ATOM 0 HB VAL A 68 -7.820 7.399 -6.003 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -8.471 6.581 -8.234 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -7.394 7.994 -8.331 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -6.755 6.364 -8.652 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -8.238 4.952 -6.400 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -6.501 4.724 -6.715 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -7.055 5.206 -5.094 1.00 0.00 H new ATOM 1117 N THR A 69 -4.457 5.948 -7.846 1.00 0.00 N ATOM 1118 CA THR A 69 -3.574 5.727 -8.989 1.00 0.00 C ATOM 1119 C THR A 69 -3.987 4.470 -9.747 1.00 0.00 C ATOM 1120 O THR A 69 -4.207 3.413 -9.155 1.00 0.00 O ATOM 1121 CB THR A 69 -2.120 5.582 -8.528 1.00 0.00 C ATOM 1122 OG1 THR A 69 -1.316 5.187 -9.632 1.00 0.00 O ATOM 1123 CG2 THR A 69 -2.025 4.527 -7.424 1.00 0.00 C ATOM 0 H THR A 69 -4.826 5.098 -7.421 1.00 0.00 H new ATOM 0 HA THR A 69 -3.657 6.591 -9.648 1.00 0.00 H new ATOM 0 HB THR A 69 -1.768 6.537 -8.139 1.00 0.00 H new ATOM 0 HG1 THR A 69 -0.384 5.095 -9.342 1.00 0.00 H new ATOM 0 HG21 THR A 69 -0.988 4.430 -7.102 1.00 0.00 H new ATOM 0 HG22 THR A 69 -2.641 4.830 -6.577 1.00 0.00 H new ATOM 0 HG23 THR A 69 -2.378 3.569 -7.805 1.00 0.00 H new