USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=16 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 -51:sc= -0.144 USER MOD Single : A 16 GLN : amide:sc= -0.886 K(o=-0.89,f=-11!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN :FLIP amide:sc= -2.45 F(o=-3.6,f=-2.4) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= -0.2 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot -86:sc=-0.00355 USER MOD Single : A 32 SER OG : rot 180:sc= -0.117 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) 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 -6:sc= -3.36 USER MOD Single : A 45 LYS NZ :NH3+ -143:sc= 0.00586 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.456 K(o=-0.46,f=-1.2) USER MOD Single : A 54 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0563) USER MOD Single : A 55 SER OG : rot 180:sc= 0.0731 USER MOD Single : A 56 LYS NZ :NH3+ -110:sc= 1.2 (180deg=-0.772) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 159:sc=-0.00302 (180deg=-0.165) USER MOD Single : A 63 MET CE :methyl -140:sc= -5.72! (180deg=-9.07!) USER MOD Single : A 64 GLN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 65 GLN : amide:sc= -0.136 X(o=-0.14,f=0) USER MOD Single : A 69 THR OG1 : rot 110:sc= -1.62 USER MOD ----------------------------------------------------------------- ATOM 163 N CYS A 11 -2.512 -9.317 -5.599 1.00 0.00 N ATOM 164 CA CYS A 11 -3.447 -8.909 -4.554 1.00 0.00 C ATOM 165 C CYS A 11 -2.742 -8.810 -3.204 1.00 0.00 C ATOM 166 O CYS A 11 -3.147 -8.037 -2.336 1.00 0.00 O ATOM 167 CB CYS A 11 -4.597 -9.909 -4.446 1.00 0.00 C ATOM 168 SG CYS A 11 -5.851 -9.517 -5.691 1.00 0.00 S ATOM 0 HA CYS A 11 -3.841 -7.929 -4.824 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.227 -10.924 -4.593 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.034 -9.871 -3.448 1.00 0.00 H new ATOM 173 N CYS A 12 -1.679 -9.598 -3.035 1.00 0.00 N ATOM 174 CA CYS A 12 -0.921 -9.587 -1.783 1.00 0.00 C ATOM 175 C CYS A 12 -1.787 -10.081 -0.628 1.00 0.00 C ATOM 176 O CYS A 12 -2.966 -9.740 -0.526 1.00 0.00 O ATOM 177 CB CYS A 12 -0.424 -8.174 -1.465 1.00 0.00 C ATOM 178 SG CYS A 12 0.745 -8.234 -0.086 1.00 0.00 S ATOM 0 H CYS A 12 -1.326 -10.245 -3.740 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.066 -10.252 -1.906 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.056 -7.741 -2.343 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.266 -7.530 -1.212 1.00 0.00 H new ATOM 183 N LEU A 13 -1.187 -10.889 0.241 1.00 0.00 N ATOM 184 CA LEU A 13 -1.909 -11.429 1.391 1.00 0.00 C ATOM 185 C LEU A 13 -1.455 -10.742 2.674 1.00 0.00 C ATOM 186 O LEU A 13 -2.265 -10.423 3.545 1.00 0.00 O ATOM 187 CB LEU A 13 -1.666 -12.934 1.518 1.00 0.00 C ATOM 188 CG LEU A 13 -1.907 -13.740 0.239 1.00 0.00 C ATOM 189 CD1 LEU A 13 -1.038 -14.998 0.257 1.00 0.00 C ATOM 190 CD2 LEU A 13 -3.382 -14.141 0.162 1.00 0.00 C ATOM 0 H LEU A 13 -0.213 -11.183 0.173 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.972 -11.246 1.237 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.638 -13.094 1.842 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.312 -13.326 2.303 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.648 -13.133 -0.628 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.210 -15.572 -0.654 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.013 -14.714 0.314 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.297 -15.607 1.123 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.556 -14.715 -0.748 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.640 -14.749 1.029 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.003 -13.245 0.150 1.00 0.00 H new ATOM 202 N GLY A 14 -0.149 -10.518 2.779 1.00 0.00 N ATOM 203 CA GLY A 14 0.411 -9.866 3.960 1.00 0.00 C ATOM 204 C GLY A 14 0.102 -8.372 3.943 1.00 0.00 C ATOM 205 O GLY A 14 -0.557 -7.872 3.031 1.00 0.00 O ATOM 0 H GLY A 14 0.537 -10.775 2.069 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.001 -10.318 4.862 1.00 0.00 H new ATOM 0 HA3 GLY A 14 1.490 -10.020 3.990 1.00 0.00 H new ATOM 209 N TYR A 15 0.583 -7.666 4.962 1.00 0.00 N ATOM 210 CA TYR A 15 0.347 -6.227 5.049 1.00 0.00 C ATOM 211 C TYR A 15 1.445 -5.547 5.860 1.00 0.00 C ATOM 212 O TYR A 15 2.258 -6.202 6.510 1.00 0.00 O ATOM 213 CB TYR A 15 -1.005 -5.943 5.701 1.00 0.00 C ATOM 214 CG TYR A 15 -2.107 -6.472 4.813 1.00 0.00 C ATOM 215 CD1 TYR A 15 -2.541 -5.715 3.721 1.00 0.00 C ATOM 216 CD2 TYR A 15 -2.692 -7.715 5.081 1.00 0.00 C ATOM 217 CE1 TYR A 15 -3.559 -6.197 2.894 1.00 0.00 C ATOM 218 CE2 TYR A 15 -3.711 -8.200 4.253 1.00 0.00 C ATOM 219 CZ TYR A 15 -4.145 -7.440 3.159 1.00 0.00 C ATOM 220 OH TYR A 15 -5.150 -7.918 2.342 1.00 0.00 O ATOM 0 H TYR A 15 1.130 -8.058 5.728 1.00 0.00 H new ATOM 0 HA TYR A 15 0.351 -5.828 4.035 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -1.055 -6.415 6.682 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -1.129 -4.871 5.856 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -2.089 -4.756 3.516 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -2.358 -8.299 5.926 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -3.893 -5.611 2.051 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -4.162 -9.160 4.457 1.00 0.00 H new ATOM 0 HH TYR A 15 -5.844 -7.233 2.242 1.00 0.00 H new ATOM 230 N GLN A 16 1.454 -4.219 5.807 1.00 0.00 N ATOM 231 CA GLN A 16 2.451 -3.438 6.534 1.00 0.00 C ATOM 232 C GLN A 16 2.179 -3.501 8.036 1.00 0.00 C ATOM 233 O GLN A 16 1.034 -3.603 8.475 1.00 0.00 O ATOM 234 CB GLN A 16 2.429 -1.972 6.062 1.00 0.00 C ATOM 235 CG GLN A 16 3.415 -1.120 6.870 1.00 0.00 C ATOM 236 CD GLN A 16 4.834 -1.651 6.684 1.00 0.00 C ATOM 237 OE1 GLN A 16 5.224 -2.632 7.318 1.00 0.00 O ATOM 238 NE2 GLN A 16 5.635 -1.058 5.842 1.00 0.00 N ATOM 0 H GLN A 16 0.787 -3.663 5.272 1.00 0.00 H new ATOM 0 HA GLN A 16 3.435 -3.861 6.333 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.683 -1.923 5.003 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.422 -1.567 6.167 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.361 -0.081 6.546 1.00 0.00 H new ATOM 0 HG3 GLN A 16 3.146 -1.140 7.926 1.00 0.00 H new ATOM 0 HE21 GLN A 16 5.312 -0.245 5.317 1.00 0.00 H new ATOM 0 HE22 GLN A 16 6.584 -1.407 5.709 1.00 0.00 H new ATOM 247 N LYS A 17 3.255 -3.431 8.812 1.00 0.00 N ATOM 248 CA LYS A 17 3.144 -3.471 10.266 1.00 0.00 C ATOM 249 C LYS A 17 3.497 -2.112 10.875 1.00 0.00 C ATOM 250 O LYS A 17 3.102 -1.806 11.998 1.00 0.00 O ATOM 251 CB LYS A 17 4.081 -4.534 10.844 1.00 0.00 C ATOM 252 CG LYS A 17 3.484 -5.922 10.611 1.00 0.00 C ATOM 253 CD LYS A 17 4.089 -6.912 11.609 1.00 0.00 C ATOM 254 CE LYS A 17 3.310 -8.228 11.559 1.00 0.00 C ATOM 255 NZ LYS A 17 4.186 -9.342 12.021 1.00 0.00 N ATOM 0 H LYS A 17 4.209 -3.347 8.461 1.00 0.00 H new ATOM 0 HA LYS A 17 2.112 -3.719 10.514 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.061 -4.465 10.373 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.227 -4.364 11.911 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.401 -5.888 10.728 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.685 -6.249 9.591 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.138 -7.089 11.371 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.056 -6.496 12.616 1.00 0.00 H new ATOM 0 HE2 LYS A 17 2.424 -8.162 12.190 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.965 -8.420 10.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.657 -10.237 11.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.019 -9.409 11.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.495 -9.159 12.997 1.00 0.00 H new ATOM 269 N ARG A 18 4.247 -1.299 10.126 1.00 0.00 N ATOM 270 CA ARG A 18 4.639 0.019 10.620 1.00 0.00 C ATOM 271 C ARG A 18 3.954 1.124 9.805 1.00 0.00 C ATOM 272 O ARG A 18 3.725 0.960 8.608 1.00 0.00 O ATOM 273 CB ARG A 18 6.155 0.198 10.524 1.00 0.00 C ATOM 274 CG ARG A 18 6.614 -0.086 9.092 1.00 0.00 C ATOM 275 CD ARG A 18 8.100 0.245 8.957 1.00 0.00 C ATOM 276 NE ARG A 18 8.906 -0.629 9.813 1.00 0.00 N ATOM 277 CZ ARG A 18 9.139 -1.913 9.504 1.00 0.00 C ATOM 278 NH1 ARG A 18 8.653 -2.448 8.409 1.00 0.00 N ATOM 279 NH2 ARG A 18 9.864 -2.643 10.306 1.00 0.00 N ATOM 0 H ARG A 18 4.589 -1.526 9.192 1.00 0.00 H new ATOM 0 HA ARG A 18 4.330 0.092 11.663 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.431 1.213 10.811 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.656 -0.477 11.218 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.440 -1.133 8.844 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.033 0.509 8.388 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.410 0.131 7.918 1.00 0.00 H new ATOM 0 HD3 ARG A 18 8.272 1.287 9.228 1.00 0.00 H new ATOM 0 HE ARG A 18 9.303 -0.248 10.672 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.086 -1.885 7.775 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.842 -3.427 8.192 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.248 -2.236 11.159 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.047 -3.621 10.080 1.00 0.00 H new ATOM 293 N PRO A 19 3.616 2.263 10.433 1.00 0.00 N ATOM 294 CA PRO A 19 2.955 3.372 9.723 1.00 0.00 C ATOM 295 C PRO A 19 3.939 4.260 8.965 1.00 0.00 C ATOM 296 O PRO A 19 4.959 4.688 9.506 1.00 0.00 O ATOM 297 CB PRO A 19 2.294 4.138 10.862 1.00 0.00 C ATOM 298 CG PRO A 19 3.065 3.806 12.134 1.00 0.00 C ATOM 299 CD PRO A 19 3.864 2.526 11.870 1.00 0.00 C ATOM 0 HA PRO A 19 2.264 3.024 8.955 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.315 5.210 10.668 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.247 3.853 10.961 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.732 4.625 12.402 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.381 3.665 12.971 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.925 2.664 12.077 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.522 1.701 12.495 1.00 0.00 H new ATOM 307 N LEU A 20 3.620 4.528 7.701 1.00 0.00 N ATOM 308 CA LEU A 20 4.482 5.364 6.865 1.00 0.00 C ATOM 309 C LEU A 20 3.889 6.773 6.730 1.00 0.00 C ATOM 310 O LEU A 20 2.670 6.937 6.749 1.00 0.00 O ATOM 311 CB LEU A 20 4.649 4.758 5.461 1.00 0.00 C ATOM 312 CG LEU A 20 4.453 3.240 5.358 1.00 0.00 C ATOM 313 CD1 LEU A 20 4.773 2.779 3.935 1.00 0.00 C ATOM 314 CD2 LEU A 20 5.388 2.534 6.343 1.00 0.00 C ATOM 0 H LEU A 20 2.780 4.183 7.236 1.00 0.00 H new ATOM 0 HA LEU A 20 5.458 5.417 7.348 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.939 5.243 4.791 1.00 0.00 H new ATOM 0 HB3 LEU A 20 5.648 5.001 5.098 1.00 0.00 H new ATOM 0 HG LEU A 20 3.419 2.992 5.598 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.634 1.700 3.862 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.107 3.279 3.232 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.807 3.028 3.696 1.00 0.00 H new ATOM 0 HD21 LEU A 20 5.248 1.456 6.269 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.422 2.783 6.105 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.161 2.860 7.358 1.00 0.00 H new ATOM 326 N PRO A 21 4.736 7.808 6.584 1.00 0.00 N ATOM 327 CA PRO A 21 4.254 9.193 6.441 1.00 0.00 C ATOM 328 C PRO A 21 3.863 9.527 5.004 1.00 0.00 C ATOM 329 O PRO A 21 4.560 9.168 4.057 1.00 0.00 O ATOM 330 CB PRO A 21 5.470 10.008 6.869 1.00 0.00 C ATOM 331 CG PRO A 21 6.697 9.127 6.649 1.00 0.00 C ATOM 332 CD PRO A 21 6.212 7.676 6.555 1.00 0.00 C ATOM 0 HA PRO A 21 3.354 9.387 7.025 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.544 10.926 6.285 1.00 0.00 H new ATOM 0 HB3 PRO A 21 5.389 10.302 7.916 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.218 9.417 5.737 1.00 0.00 H new ATOM 0 HG3 PRO A 21 7.404 9.242 7.471 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.555 7.196 5.639 1.00 0.00 H new ATOM 0 HD3 PRO A 21 6.579 7.074 7.387 1.00 0.00 H new ATOM 340 N GLN A 22 2.744 10.227 4.853 1.00 0.00 N ATOM 341 CA GLN A 22 2.275 10.615 3.525 1.00 0.00 C ATOM 342 C GLN A 22 3.231 11.622 2.874 1.00 0.00 C ATOM 343 O GLN A 22 3.149 11.881 1.673 1.00 0.00 O ATOM 344 CB GLN A 22 0.883 11.243 3.615 1.00 0.00 C ATOM 345 CG GLN A 22 0.259 11.309 2.219 1.00 0.00 C ATOM 346 CD GLN A 22 0.523 12.680 1.605 1.00 0.00 C ATOM 347 OE1 GLN A 22 1.054 12.758 0.416 1.00 0.00 O flip ATOM 348 NE2 GLN A 22 0.240 13.708 2.221 1.00 0.00 N flip ATOM 0 H GLN A 22 2.150 10.535 5.623 1.00 0.00 H new ATOM 0 HA GLN A 22 2.236 9.713 2.914 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.250 10.655 4.280 1.00 0.00 H new ATOM 0 HB3 GLN A 22 0.951 12.244 4.042 1.00 0.00 H new ATOM 0 HG2 GLN A 22 0.679 10.528 1.585 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.814 11.127 2.280 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.175 13.647 3.151 1.00 0.00 H new ATOM 0 HE22 GLN A 22 0.421 14.620 1.802 1.00 0.00 H new ATOM 357 N VAL A 23 4.134 12.197 3.675 1.00 0.00 N ATOM 358 CA VAL A 23 5.087 13.180 3.165 1.00 0.00 C ATOM 359 C VAL A 23 5.905 12.611 2.004 1.00 0.00 C ATOM 360 O VAL A 23 6.280 13.330 1.077 1.00 0.00 O ATOM 361 CB VAL A 23 6.021 13.638 4.298 1.00 0.00 C ATOM 362 CG1 VAL A 23 6.850 12.454 4.810 1.00 0.00 C ATOM 363 CG2 VAL A 23 6.961 14.731 3.792 1.00 0.00 C ATOM 0 H VAL A 23 4.223 11.999 4.672 1.00 0.00 H new ATOM 0 HA VAL A 23 4.526 14.036 2.790 1.00 0.00 H new ATOM 0 HB VAL A 23 5.412 14.031 5.112 1.00 0.00 H new ATOM 0 HG11 VAL A 23 7.508 12.790 5.612 1.00 0.00 H new ATOM 0 HG12 VAL A 23 6.183 11.679 5.188 1.00 0.00 H new ATOM 0 HG13 VAL A 23 7.450 12.050 3.994 1.00 0.00 H new ATOM 0 HG21 VAL A 23 7.618 15.049 4.601 1.00 0.00 H new ATOM 0 HG22 VAL A 23 7.561 14.343 2.969 1.00 0.00 H new ATOM 0 HG23 VAL A 23 6.376 15.582 3.445 1.00 0.00 H new ATOM 373 N LEU A 24 6.162 11.315 2.064 1.00 0.00 N ATOM 374 CA LEU A 24 6.923 10.646 1.014 1.00 0.00 C ATOM 375 C LEU A 24 5.988 9.833 0.131 1.00 0.00 C ATOM 376 O LEU A 24 6.233 9.645 -1.060 1.00 0.00 O ATOM 377 CB LEU A 24 7.957 9.699 1.625 1.00 0.00 C ATOM 378 CG LEU A 24 7.375 8.586 2.507 1.00 0.00 C ATOM 379 CD1 LEU A 24 6.846 7.437 1.633 1.00 0.00 C ATOM 380 CD2 LEU A 24 8.466 8.064 3.440 1.00 0.00 C ATOM 0 H LEU A 24 5.858 10.705 2.823 1.00 0.00 H new ATOM 0 HA LEU A 24 7.428 11.409 0.422 1.00 0.00 H new ATOM 0 HB2 LEU A 24 8.530 9.241 0.818 1.00 0.00 H new ATOM 0 HB3 LEU A 24 8.657 10.285 2.220 1.00 0.00 H new ATOM 0 HG LEU A 24 6.549 8.987 3.094 1.00 0.00 H new ATOM 0 HD11 LEU A 24 6.436 6.654 2.271 1.00 0.00 H new ATOM 0 HD12 LEU A 24 6.065 7.813 0.972 1.00 0.00 H new ATOM 0 HD13 LEU A 24 7.662 7.029 1.036 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.059 7.273 4.069 1.00 0.00 H new ATOM 0 HD22 LEU A 24 9.292 7.668 2.849 1.00 0.00 H new ATOM 0 HD23 LEU A 24 8.827 8.878 4.069 1.00 0.00 H new ATOM 392 N LEU A 25 4.920 9.332 0.743 1.00 0.00 N ATOM 393 CA LEU A 25 3.951 8.513 0.024 1.00 0.00 C ATOM 394 C LEU A 25 3.332 9.289 -1.132 1.00 0.00 C ATOM 395 O LEU A 25 3.195 10.511 -1.083 1.00 0.00 O ATOM 396 CB LEU A 25 2.841 8.040 0.966 1.00 0.00 C ATOM 397 CG LEU A 25 2.271 6.648 0.666 1.00 0.00 C ATOM 398 CD1 LEU A 25 3.410 5.629 0.580 1.00 0.00 C ATOM 399 CD2 LEU A 25 1.315 6.241 1.789 1.00 0.00 C ATOM 0 H LEU A 25 4.704 9.478 1.729 1.00 0.00 H new ATOM 0 HA LEU A 25 4.481 7.648 -0.373 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.227 8.044 1.985 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.026 8.763 0.931 1.00 0.00 H new ATOM 0 HG LEU A 25 1.737 6.674 -0.284 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.000 4.642 0.367 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.096 5.917 -0.217 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.946 5.602 1.529 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.908 5.252 1.579 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.855 6.218 2.736 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.501 6.963 1.853 1.00 0.00 H new ATOM 411 N SER A 26 2.966 8.554 -2.177 1.00 0.00 N ATOM 412 CA SER A 26 2.364 9.170 -3.357 1.00 0.00 C ATOM 413 C SER A 26 0.880 8.823 -3.455 1.00 0.00 C ATOM 414 O SER A 26 0.016 9.692 -3.325 1.00 0.00 O ATOM 415 CB SER A 26 3.072 8.694 -4.627 1.00 0.00 C ATOM 416 OG SER A 26 3.109 9.758 -5.570 1.00 0.00 O ATOM 0 H SER A 26 3.074 7.541 -2.233 1.00 0.00 H new ATOM 0 HA SER A 26 2.473 10.250 -3.260 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.084 8.366 -4.392 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.549 7.836 -5.049 1.00 0.00 H new ATOM 0 HG SER A 26 3.563 9.457 -6.385 1.00 0.00 H new ATOM 422 N SER A 27 0.591 7.545 -3.690 1.00 0.00 N ATOM 423 CA SER A 27 -0.795 7.096 -3.811 1.00 0.00 C ATOM 424 C SER A 27 -0.907 5.613 -3.455 1.00 0.00 C ATOM 425 O SER A 27 0.038 5.008 -2.950 1.00 0.00 O ATOM 426 CB SER A 27 -1.301 7.319 -5.241 1.00 0.00 C ATOM 427 OG SER A 27 -2.228 8.397 -5.246 1.00 0.00 O ATOM 0 H SER A 27 1.289 6.809 -3.799 1.00 0.00 H new ATOM 0 HA SER A 27 -1.406 7.676 -3.119 1.00 0.00 H new ATOM 0 HB2 SER A 27 -0.465 7.539 -5.905 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.776 6.413 -5.617 1.00 0.00 H new ATOM 0 HG SER A 27 -2.553 8.545 -6.159 1.00 0.00 H new ATOM 433 N TRP A 28 -2.076 5.037 -3.728 1.00 0.00 N ATOM 434 CA TRP A 28 -2.309 3.624 -3.437 1.00 0.00 C ATOM 435 C TRP A 28 -3.310 3.041 -4.425 1.00 0.00 C ATOM 436 O TRP A 28 -4.299 3.684 -4.778 1.00 0.00 O ATOM 437 CB TRP A 28 -2.857 3.444 -2.018 1.00 0.00 C ATOM 438 CG TRP A 28 -4.050 4.328 -1.820 1.00 0.00 C ATOM 439 CD1 TRP A 28 -3.999 5.617 -1.412 1.00 0.00 C ATOM 440 CD2 TRP A 28 -5.462 4.014 -2.011 1.00 0.00 C ATOM 441 NE1 TRP A 28 -5.287 6.118 -1.344 1.00 0.00 N ATOM 442 CE2 TRP A 28 -6.224 5.167 -1.704 1.00 0.00 C ATOM 443 CE3 TRP A 28 -6.150 2.855 -2.419 1.00 0.00 C ATOM 444 CZ2 TRP A 28 -7.617 5.167 -1.800 1.00 0.00 C ATOM 445 CZ3 TRP A 28 -7.550 2.854 -2.515 1.00 0.00 C ATOM 446 CH2 TRP A 28 -8.282 4.008 -2.207 1.00 0.00 C ATOM 0 H TRP A 28 -2.870 5.522 -4.146 1.00 0.00 H new ATOM 0 HA TRP A 28 -1.355 3.104 -3.524 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.133 2.402 -1.854 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -2.086 3.688 -1.287 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -3.099 6.166 -1.177 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -5.517 7.071 -1.063 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -5.596 1.960 -2.660 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -8.177 6.059 -1.561 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.066 1.958 -2.828 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -9.359 4.002 -2.284 1.00 0.00 H new ATOM 457 N TYR A 29 -3.053 1.809 -4.865 1.00 0.00 N ATOM 458 CA TYR A 29 -3.958 1.156 -5.811 1.00 0.00 C ATOM 459 C TYR A 29 -4.631 -0.062 -5.148 1.00 0.00 C ATOM 460 O TYR A 29 -3.956 -0.864 -4.501 1.00 0.00 O ATOM 461 CB TYR A 29 -3.209 0.746 -7.097 1.00 0.00 C ATOM 462 CG TYR A 29 -2.335 -0.477 -6.888 1.00 0.00 C ATOM 463 CD1 TYR A 29 -1.039 -0.347 -6.368 1.00 0.00 C ATOM 464 CD2 TYR A 29 -2.821 -1.743 -7.239 1.00 0.00 C ATOM 465 CE1 TYR A 29 -0.236 -1.480 -6.200 1.00 0.00 C ATOM 466 CE2 TYR A 29 -2.016 -2.876 -7.072 1.00 0.00 C ATOM 467 CZ TYR A 29 -0.724 -2.744 -6.553 1.00 0.00 C ATOM 468 OH TYR A 29 0.070 -3.861 -6.388 1.00 0.00 O ATOM 0 H TYR A 29 -2.244 1.253 -4.589 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.735 1.866 -6.095 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -3.932 0.543 -7.887 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.592 1.578 -7.436 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.661 0.628 -6.097 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -3.819 -1.845 -7.639 1.00 0.00 H new ATOM 0 HE1 TYR A 29 0.761 -1.380 -5.798 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -2.392 -3.851 -7.344 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.421 -4.657 -6.680 1.00 0.00 H new ATOM 478 N PRO A 30 -5.964 -0.214 -5.276 1.00 0.00 N ATOM 479 CA PRO A 30 -6.680 -1.343 -4.653 1.00 0.00 C ATOM 480 C PRO A 30 -6.623 -2.627 -5.476 1.00 0.00 C ATOM 481 O PRO A 30 -6.202 -2.630 -6.632 1.00 0.00 O ATOM 482 CB PRO A 30 -8.110 -0.821 -4.580 1.00 0.00 C ATOM 483 CG PRO A 30 -8.252 0.249 -5.655 1.00 0.00 C ATOM 484 CD PRO A 30 -6.842 0.707 -6.039 1.00 0.00 C ATOM 0 HA PRO A 30 -6.244 -1.623 -3.694 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.824 -1.629 -4.744 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.319 -0.406 -3.594 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.776 -0.148 -6.524 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -8.840 1.089 -5.285 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.672 0.628 -7.113 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -6.668 1.748 -5.765 1.00 0.00 H new ATOM 492 N THR A 31 -7.062 -3.718 -4.854 1.00 0.00 N ATOM 493 CA THR A 31 -7.074 -5.020 -5.516 1.00 0.00 C ATOM 494 C THR A 31 -8.355 -5.188 -6.328 1.00 0.00 C ATOM 495 O THR A 31 -9.180 -4.277 -6.405 1.00 0.00 O ATOM 496 CB THR A 31 -6.989 -6.148 -4.483 1.00 0.00 C ATOM 497 OG1 THR A 31 -7.844 -5.850 -3.380 1.00 0.00 O ATOM 498 CG2 THR A 31 -5.543 -6.296 -4.003 1.00 0.00 C ATOM 0 H THR A 31 -7.413 -3.727 -3.896 1.00 0.00 H new ATOM 0 HA THR A 31 -6.210 -5.070 -6.179 1.00 0.00 H new ATOM 0 HB THR A 31 -7.309 -7.085 -4.938 1.00 0.00 H new ATOM 0 HG1 THR A 31 -7.366 -5.284 -2.739 1.00 0.00 H new ATOM 0 HG21 THR A 31 -5.484 -7.099 -3.268 1.00 0.00 H new ATOM 0 HG22 THR A 31 -4.900 -6.532 -4.851 1.00 0.00 H new ATOM 0 HG23 THR A 31 -5.213 -5.362 -3.547 1.00 0.00 H new ATOM 506 N SER A 32 -8.515 -6.362 -6.936 1.00 0.00 N ATOM 507 CA SER A 32 -9.704 -6.630 -7.741 1.00 0.00 C ATOM 508 C SER A 32 -10.846 -7.153 -6.858 1.00 0.00 C ATOM 509 O SER A 32 -11.641 -6.367 -6.341 1.00 0.00 O ATOM 510 CB SER A 32 -9.385 -7.631 -8.859 1.00 0.00 C ATOM 511 OG SER A 32 -10.600 -8.109 -9.421 1.00 0.00 O ATOM 0 H SER A 32 -7.847 -7.132 -6.888 1.00 0.00 H new ATOM 0 HA SER A 32 -10.025 -5.695 -8.200 1.00 0.00 H new ATOM 0 HB2 SER A 32 -8.778 -7.154 -9.628 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.802 -8.462 -8.463 1.00 0.00 H new ATOM 0 HG SER A 32 -10.400 -8.748 -10.137 1.00 0.00 H new ATOM 517 N GLN A 33 -10.926 -8.479 -6.678 1.00 0.00 N ATOM 518 CA GLN A 33 -11.982 -9.068 -5.850 1.00 0.00 C ATOM 519 C GLN A 33 -11.894 -10.592 -5.864 1.00 0.00 C ATOM 520 O GLN A 33 -12.133 -11.254 -4.853 1.00 0.00 O ATOM 521 CB GLN A 33 -13.370 -8.655 -6.360 1.00 0.00 C ATOM 522 CG GLN A 33 -14.318 -8.463 -5.174 1.00 0.00 C ATOM 523 CD GLN A 33 -15.734 -8.854 -5.585 1.00 0.00 C ATOM 524 OE1 GLN A 33 -16.396 -8.123 -6.322 1.00 0.00 O ATOM 525 NE2 GLN A 33 -16.242 -9.972 -5.147 1.00 0.00 N ATOM 0 H GLN A 33 -10.281 -9.154 -7.089 1.00 0.00 H new ATOM 0 HA GLN A 33 -11.841 -8.701 -4.833 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -13.297 -7.731 -6.933 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -13.763 -9.418 -7.033 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -13.991 -9.072 -4.331 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -14.298 -7.425 -4.843 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -15.693 -10.577 -4.536 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -17.189 -10.242 -5.415 1.00 0.00 H new ATOM 534 N LEU A 34 -11.560 -11.142 -7.029 1.00 0.00 N ATOM 535 CA LEU A 34 -11.453 -12.594 -7.188 1.00 0.00 C ATOM 536 C LEU A 34 -10.483 -13.197 -6.173 1.00 0.00 C ATOM 537 O LEU A 34 -10.623 -14.354 -5.774 1.00 0.00 O ATOM 538 CB LEU A 34 -10.970 -12.938 -8.597 1.00 0.00 C ATOM 539 CG LEU A 34 -11.802 -12.337 -9.732 1.00 0.00 C ATOM 540 CD1 LEU A 34 -11.001 -12.388 -11.033 1.00 0.00 C ATOM 541 CD2 LEU A 34 -13.092 -13.141 -9.895 1.00 0.00 C ATOM 0 H LEU A 34 -11.359 -10.609 -7.875 1.00 0.00 H new ATOM 0 HA LEU A 34 -12.445 -13.014 -7.020 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -9.939 -12.600 -8.704 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -10.963 -14.022 -8.707 1.00 0.00 H new ATOM 0 HG LEU A 34 -12.046 -11.301 -9.497 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -11.593 -11.960 -11.842 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -10.080 -11.817 -10.916 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -10.758 -13.424 -11.270 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -13.687 -12.715 -10.703 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -12.848 -14.177 -10.131 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -13.663 -13.105 -8.967 1.00 0.00 H new ATOM 553 N CYS A 35 -9.497 -12.406 -5.762 1.00 0.00 N ATOM 554 CA CYS A 35 -8.507 -12.879 -4.795 1.00 0.00 C ATOM 555 C CYS A 35 -9.181 -13.251 -3.476 1.00 0.00 C ATOM 556 O CYS A 35 -10.110 -12.580 -3.026 1.00 0.00 O ATOM 557 CB CYS A 35 -7.454 -11.801 -4.535 1.00 0.00 C ATOM 558 SG CYS A 35 -6.707 -11.298 -6.105 1.00 0.00 S ATOM 0 H CYS A 35 -9.361 -11.446 -6.078 1.00 0.00 H new ATOM 0 HA CYS A 35 -8.024 -13.762 -5.214 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.911 -10.941 -4.045 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.687 -12.182 -3.860 1.00 0.00 H new ATOM 563 N SER A 36 -8.701 -14.333 -2.864 1.00 0.00 N ATOM 564 CA SER A 36 -9.262 -14.796 -1.597 1.00 0.00 C ATOM 565 C SER A 36 -9.112 -13.726 -0.521 1.00 0.00 C ATOM 566 O SER A 36 -10.094 -13.274 0.069 1.00 0.00 O ATOM 567 CB SER A 36 -8.557 -16.070 -1.132 1.00 0.00 C ATOM 568 OG SER A 36 -9.299 -16.659 -0.074 1.00 0.00 O ATOM 0 H SER A 36 -7.932 -14.900 -3.221 1.00 0.00 H new ATOM 0 HA SER A 36 -10.320 -15.004 -1.757 1.00 0.00 H new ATOM 0 HB2 SER A 36 -8.465 -16.771 -1.961 1.00 0.00 H new ATOM 0 HB3 SER A 36 -7.546 -15.838 -0.797 1.00 0.00 H new ATOM 0 HG SER A 36 -8.850 -17.477 0.225 1.00 0.00 H new ATOM 574 N LYS A 37 -7.870 -13.328 -0.276 1.00 0.00 N ATOM 575 CA LYS A 37 -7.589 -12.307 0.729 1.00 0.00 C ATOM 576 C LYS A 37 -6.985 -11.064 0.065 1.00 0.00 C ATOM 577 O LYS A 37 -5.766 -10.896 0.046 1.00 0.00 O ATOM 578 CB LYS A 37 -6.610 -12.841 1.779 1.00 0.00 C ATOM 579 CG LYS A 37 -6.480 -11.831 2.919 1.00 0.00 C ATOM 580 CD LYS A 37 -6.232 -12.573 4.234 1.00 0.00 C ATOM 581 CE LYS A 37 -4.755 -12.961 4.331 1.00 0.00 C ATOM 582 NZ LYS A 37 -4.461 -13.455 5.706 1.00 0.00 N ATOM 0 H LYS A 37 -7.046 -13.692 -0.754 1.00 0.00 H new ATOM 0 HA LYS A 37 -8.528 -12.042 1.216 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.962 -13.798 2.165 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -5.635 -13.019 1.325 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -5.659 -11.143 2.717 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.387 -11.232 2.993 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -6.509 -11.941 5.078 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -6.857 -13.465 4.284 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -4.522 -13.733 3.598 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -4.126 -12.101 4.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -3.457 -13.719 5.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -4.668 -12.705 6.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -5.052 -14.286 5.910 1.00 0.00 H new ATOM 596 N PRO A 38 -7.826 -10.178 -0.496 1.00 0.00 N ATOM 597 CA PRO A 38 -7.340 -8.960 -1.164 1.00 0.00 C ATOM 598 C PRO A 38 -7.063 -7.815 -0.192 1.00 0.00 C ATOM 599 O PRO A 38 -7.257 -7.942 1.018 1.00 0.00 O ATOM 600 CB PRO A 38 -8.502 -8.610 -2.085 1.00 0.00 C ATOM 601 CG PRO A 38 -9.755 -9.238 -1.484 1.00 0.00 C ATOM 602 CD PRO A 38 -9.301 -10.326 -0.506 1.00 0.00 C ATOM 0 HA PRO A 38 -6.388 -9.119 -1.671 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -8.615 -7.529 -2.169 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -8.325 -8.991 -3.091 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -10.352 -8.485 -0.970 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -10.384 -9.664 -2.266 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -9.727 -10.179 0.486 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -9.604 -11.319 -0.839 1.00 0.00 H new ATOM 610 N GLY A 39 -6.609 -6.694 -0.745 1.00 0.00 N ATOM 611 CA GLY A 39 -6.302 -5.515 0.060 1.00 0.00 C ATOM 612 C GLY A 39 -5.869 -4.367 -0.844 1.00 0.00 C ATOM 613 O GLY A 39 -6.442 -4.153 -1.912 1.00 0.00 O ATOM 0 H GLY A 39 -6.446 -6.577 -1.745 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -7.177 -5.222 0.640 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.510 -5.747 0.772 1.00 0.00 H new ATOM 617 N VAL A 40 -4.844 -3.635 -0.417 1.00 0.00 N ATOM 618 CA VAL A 40 -4.347 -2.519 -1.217 1.00 0.00 C ATOM 619 C VAL A 40 -2.847 -2.337 -1.020 1.00 0.00 C ATOM 620 O VAL A 40 -2.334 -2.409 0.096 1.00 0.00 O ATOM 621 CB VAL A 40 -5.055 -1.213 -0.850 1.00 0.00 C ATOM 622 CG1 VAL A 40 -4.676 -0.130 -1.858 1.00 0.00 C ATOM 623 CG2 VAL A 40 -6.570 -1.418 -0.879 1.00 0.00 C ATOM 0 H VAL A 40 -4.349 -3.789 0.461 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.553 -2.757 -2.261 1.00 0.00 H new ATOM 0 HB VAL A 40 -4.750 -0.910 0.151 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -5.179 0.801 -1.598 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -3.597 0.023 -1.839 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -4.981 -0.441 -2.857 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -7.069 -0.485 -0.617 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -6.877 -1.725 -1.879 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -6.846 -2.191 -0.162 1.00 0.00 H new ATOM 633 N ILE A 41 -2.156 -2.085 -2.126 1.00 0.00 N ATOM 634 CA ILE A 41 -0.714 -1.872 -2.090 1.00 0.00 C ATOM 635 C ILE A 41 -0.417 -0.387 -2.322 1.00 0.00 C ATOM 636 O ILE A 41 -0.868 0.206 -3.302 1.00 0.00 O ATOM 637 CB ILE A 41 -0.031 -2.748 -3.164 1.00 0.00 C ATOM 638 CG1 ILE A 41 0.015 -4.194 -2.670 1.00 0.00 C ATOM 639 CG2 ILE A 41 1.403 -2.275 -3.453 1.00 0.00 C ATOM 640 CD1 ILE A 41 -1.314 -4.885 -2.983 1.00 0.00 C ATOM 0 H ILE A 41 -2.570 -2.023 -3.056 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.319 -2.159 -1.115 1.00 0.00 H new ATOM 0 HB ILE A 41 -0.609 -2.669 -4.085 1.00 0.00 H new ATOM 0 HG12 ILE A 41 0.836 -4.727 -3.150 1.00 0.00 H new ATOM 0 HG13 ILE A 41 0.205 -4.217 -1.597 1.00 0.00 H new ATOM 0 HG21 ILE A 41 1.851 -2.915 -4.213 1.00 0.00 H new ATOM 0 HG22 ILE A 41 1.381 -1.246 -3.812 1.00 0.00 H new ATOM 0 HG23 ILE A 41 1.995 -2.328 -2.539 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -1.280 -5.916 -2.630 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -2.125 -4.357 -2.482 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -1.484 -4.875 -4.060 1.00 0.00 H new ATOM 652 N PHE A 42 0.347 0.197 -1.406 1.00 0.00 N ATOM 653 CA PHE A 42 0.703 1.607 -1.513 1.00 0.00 C ATOM 654 C PHE A 42 1.788 1.805 -2.563 1.00 0.00 C ATOM 655 O PHE A 42 2.475 0.863 -2.956 1.00 0.00 O ATOM 656 CB PHE A 42 1.221 2.133 -0.172 1.00 0.00 C ATOM 657 CG PHE A 42 0.068 2.636 0.660 1.00 0.00 C ATOM 658 CD1 PHE A 42 -0.392 3.948 0.496 1.00 0.00 C ATOM 659 CD2 PHE A 42 -0.540 1.792 1.596 1.00 0.00 C ATOM 660 CE1 PHE A 42 -1.461 4.416 1.269 1.00 0.00 C ATOM 661 CE2 PHE A 42 -1.608 2.260 2.370 1.00 0.00 C ATOM 662 CZ PHE A 42 -2.070 3.572 2.206 1.00 0.00 C ATOM 0 H PHE A 42 0.729 -0.278 -0.588 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.194 2.155 -1.802 1.00 0.00 H new ATOM 0 HB2 PHE A 42 1.747 1.341 0.361 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.939 2.936 -0.339 1.00 0.00 H new ATOM 0 HD1 PHE A 42 0.078 4.599 -0.227 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -0.185 0.780 1.721 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -1.816 5.428 1.143 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.076 1.609 3.094 1.00 0.00 H new ATOM 0 HZ PHE A 42 -2.895 3.933 2.802 1.00 0.00 H new ATOM 672 N LEU A 43 1.936 3.050 -3.002 1.00 0.00 N ATOM 673 CA LEU A 43 2.945 3.389 -3.998 1.00 0.00 C ATOM 674 C LEU A 43 3.598 4.714 -3.630 1.00 0.00 C ATOM 675 O LEU A 43 3.097 5.784 -3.977 1.00 0.00 O ATOM 676 CB LEU A 43 2.312 3.515 -5.385 1.00 0.00 C ATOM 677 CG LEU A 43 1.432 2.336 -5.807 1.00 0.00 C ATOM 678 CD1 LEU A 43 0.320 2.832 -6.733 1.00 0.00 C ATOM 679 CD2 LEU A 43 2.287 1.302 -6.545 1.00 0.00 C ATOM 0 H LEU A 43 1.372 3.839 -2.685 1.00 0.00 H new ATOM 0 HA LEU A 43 3.691 2.595 -4.018 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.712 4.424 -5.412 1.00 0.00 H new ATOM 0 HB3 LEU A 43 3.107 3.636 -6.121 1.00 0.00 H new ATOM 0 HG LEU A 43 0.989 1.879 -4.922 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.306 1.991 -7.033 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -0.289 3.569 -6.209 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.761 3.290 -7.618 1.00 0.00 H new ATOM 0 HD21 LEU A 43 1.662 0.461 -6.846 1.00 0.00 H new ATOM 0 HD22 LEU A 43 2.730 1.760 -7.429 1.00 0.00 H new ATOM 0 HD23 LEU A 43 3.079 0.947 -5.885 1.00 0.00 H new ATOM 691 N THR A 44 4.716 4.638 -2.913 1.00 0.00 N ATOM 692 CA THR A 44 5.415 5.848 -2.498 1.00 0.00 C ATOM 693 C THR A 44 5.887 6.638 -3.715 1.00 0.00 C ATOM 694 O THR A 44 5.872 6.139 -4.840 1.00 0.00 O ATOM 695 CB THR A 44 6.618 5.486 -1.620 1.00 0.00 C ATOM 696 OG1 THR A 44 7.506 4.637 -2.340 1.00 0.00 O ATOM 697 CG2 THR A 44 6.132 4.752 -0.370 1.00 0.00 C ATOM 0 H THR A 44 5.151 3.766 -2.612 1.00 0.00 H new ATOM 0 HA THR A 44 4.723 6.465 -1.925 1.00 0.00 H new ATOM 0 HB THR A 44 7.139 6.400 -1.336 1.00 0.00 H new ATOM 0 HG1 THR A 44 7.103 4.396 -3.200 1.00 0.00 H new ATOM 0 HG21 THR A 44 6.986 4.494 0.256 1.00 0.00 H new ATOM 0 HG22 THR A 44 5.454 5.396 0.190 1.00 0.00 H new ATOM 0 HG23 THR A 44 5.609 3.842 -0.663 1.00 0.00 H new ATOM 705 N LYS A 45 6.310 7.877 -3.477 1.00 0.00 N ATOM 706 CA LYS A 45 6.789 8.727 -4.563 1.00 0.00 C ATOM 707 C LYS A 45 8.014 8.100 -5.222 1.00 0.00 C ATOM 708 O LYS A 45 8.033 7.857 -6.429 1.00 0.00 O ATOM 709 CB LYS A 45 7.157 10.115 -4.036 1.00 0.00 C ATOM 710 CG LYS A 45 5.879 10.907 -3.748 1.00 0.00 C ATOM 711 CD LYS A 45 6.133 11.899 -2.609 1.00 0.00 C ATOM 712 CE LYS A 45 6.483 13.269 -3.190 1.00 0.00 C ATOM 713 NZ LYS A 45 7.068 14.128 -2.121 1.00 0.00 N ATOM 0 H LYS A 45 6.331 8.310 -2.554 1.00 0.00 H new ATOM 0 HA LYS A 45 5.989 8.823 -5.297 1.00 0.00 H new ATOM 0 HB2 LYS A 45 7.754 10.025 -3.128 1.00 0.00 H new ATOM 0 HB3 LYS A 45 7.768 10.643 -4.768 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.560 11.440 -4.644 1.00 0.00 H new ATOM 0 HG3 LYS A 45 5.071 10.227 -3.478 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.249 11.976 -1.977 1.00 0.00 H new ATOM 0 HD3 LYS A 45 6.946 11.542 -1.977 1.00 0.00 H new ATOM 0 HE2 LYS A 45 7.192 13.158 -4.010 1.00 0.00 H new ATOM 0 HE3 LYS A 45 5.590 13.740 -3.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 6.746 15.109 -2.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 6.760 13.781 -1.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 8.106 14.094 -2.177 1.00 0.00 H new ATOM 727 N ARG A 46 9.037 7.844 -4.413 1.00 0.00 N ATOM 728 CA ARG A 46 10.269 7.246 -4.920 1.00 0.00 C ATOM 729 C ARG A 46 10.686 6.014 -4.105 1.00 0.00 C ATOM 730 O ARG A 46 11.699 5.381 -4.407 1.00 0.00 O ATOM 731 CB ARG A 46 11.403 8.267 -4.866 1.00 0.00 C ATOM 732 CG ARG A 46 12.488 7.878 -5.869 1.00 0.00 C ATOM 733 CD ARG A 46 13.828 8.469 -5.430 1.00 0.00 C ATOM 734 NE ARG A 46 13.706 9.911 -5.202 1.00 0.00 N ATOM 735 CZ ARG A 46 13.684 10.793 -6.211 1.00 0.00 C ATOM 736 NH1 ARG A 46 13.772 10.400 -7.460 1.00 0.00 N ATOM 737 NH2 ARG A 46 13.574 12.067 -5.947 1.00 0.00 N ATOM 0 H ARG A 46 9.039 8.039 -3.412 1.00 0.00 H new ATOM 0 HA ARG A 46 10.077 6.936 -5.947 1.00 0.00 H new ATOM 0 HB2 ARG A 46 11.022 9.262 -5.095 1.00 0.00 H new ATOM 0 HB3 ARG A 46 11.821 8.309 -3.860 1.00 0.00 H new ATOM 0 HG2 ARG A 46 12.562 6.793 -5.937 1.00 0.00 H new ATOM 0 HG3 ARG A 46 12.226 8.242 -6.863 1.00 0.00 H new ATOM 0 HD2 ARG A 46 14.166 7.978 -4.517 1.00 0.00 H new ATOM 0 HD3 ARG A 46 14.583 8.279 -6.193 1.00 0.00 H new ATOM 0 HE ARG A 46 13.636 10.255 -4.244 1.00 0.00 H new ATOM 0 HH11 ARG A 46 13.859 9.407 -7.677 1.00 0.00 H new ATOM 0 HH12 ARG A 46 13.753 11.087 -8.213 1.00 0.00 H new ATOM 0 HH21 ARG A 46 13.506 12.383 -4.980 1.00 0.00 H new ATOM 0 HH22 ARG A 46 13.556 12.746 -6.708 1.00 0.00 H new ATOM 751 N GLY A 47 9.917 5.677 -3.068 1.00 0.00 N ATOM 752 CA GLY A 47 10.246 4.530 -2.234 1.00 0.00 C ATOM 753 C GLY A 47 9.936 3.217 -2.945 1.00 0.00 C ATOM 754 O GLY A 47 10.592 2.848 -3.919 1.00 0.00 O ATOM 0 H GLY A 47 9.073 6.178 -2.791 1.00 0.00 H new ATOM 0 HA2 GLY A 47 11.303 4.562 -1.970 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.683 4.583 -1.302 1.00 0.00 H new ATOM 758 N ARG A 48 8.930 2.513 -2.434 1.00 0.00 N ATOM 759 CA ARG A 48 8.534 1.231 -3.013 1.00 0.00 C ATOM 760 C ARG A 48 7.056 0.959 -2.744 1.00 0.00 C ATOM 761 O ARG A 48 6.333 1.816 -2.234 1.00 0.00 O ATOM 762 CB ARG A 48 9.380 0.098 -2.412 1.00 0.00 C ATOM 763 CG ARG A 48 10.502 -0.281 -3.383 1.00 0.00 C ATOM 764 CD ARG A 48 11.082 -1.639 -2.987 1.00 0.00 C ATOM 765 NE ARG A 48 10.401 -2.720 -3.704 1.00 0.00 N ATOM 766 CZ ARG A 48 10.793 -3.998 -3.606 1.00 0.00 C ATOM 767 NH1 ARG A 48 11.814 -4.342 -2.857 1.00 0.00 N ATOM 768 NH2 ARG A 48 10.148 -4.920 -4.268 1.00 0.00 N ATOM 0 H ARG A 48 8.378 2.804 -1.627 1.00 0.00 H new ATOM 0 HA ARG A 48 8.698 1.274 -4.090 1.00 0.00 H new ATOM 0 HB2 ARG A 48 9.803 0.414 -1.458 1.00 0.00 H new ATOM 0 HB3 ARG A 48 8.752 -0.770 -2.210 1.00 0.00 H new ATOM 0 HG2 ARG A 48 10.117 -0.321 -4.402 1.00 0.00 H new ATOM 0 HG3 ARG A 48 11.283 0.479 -3.367 1.00 0.00 H new ATOM 0 HD2 ARG A 48 12.149 -1.664 -3.209 1.00 0.00 H new ATOM 0 HD3 ARG A 48 10.977 -1.786 -1.912 1.00 0.00 H new ATOM 0 HE ARG A 48 9.603 -2.493 -4.297 1.00 0.00 H new ATOM 0 HH11 ARG A 48 12.326 -3.631 -2.335 1.00 0.00 H new ATOM 0 HH12 ARG A 48 12.095 -5.321 -2.797 1.00 0.00 H new ATOM 0 HH21 ARG A 48 9.353 -4.665 -4.854 1.00 0.00 H new ATOM 0 HH22 ARG A 48 10.439 -5.895 -4.199 1.00 0.00 H new ATOM 782 N GLN A 49 6.619 -0.253 -3.081 1.00 0.00 N ATOM 783 CA GLN A 49 5.229 -0.642 -2.860 1.00 0.00 C ATOM 784 C GLN A 49 5.101 -1.401 -1.543 1.00 0.00 C ATOM 785 O GLN A 49 6.027 -2.095 -1.121 1.00 0.00 O ATOM 786 CB GLN A 49 4.734 -1.534 -4.002 1.00 0.00 C ATOM 787 CG GLN A 49 4.082 -0.669 -5.081 1.00 0.00 C ATOM 788 CD GLN A 49 4.326 -1.294 -6.450 1.00 0.00 C ATOM 789 OE1 GLN A 49 3.391 -1.498 -7.223 1.00 0.00 O ATOM 790 NE2 GLN A 49 5.543 -1.611 -6.801 1.00 0.00 N ATOM 0 H GLN A 49 7.201 -0.976 -3.504 1.00 0.00 H new ATOM 0 HA GLN A 49 4.623 0.263 -2.822 1.00 0.00 H new ATOM 0 HB2 GLN A 49 5.567 -2.096 -4.426 1.00 0.00 H new ATOM 0 HB3 GLN A 49 4.017 -2.263 -3.623 1.00 0.00 H new ATOM 0 HG2 GLN A 49 3.012 -0.582 -4.895 1.00 0.00 H new ATOM 0 HG3 GLN A 49 4.494 0.340 -5.051 1.00 0.00 H new ATOM 0 HE21 GLN A 49 6.319 -1.442 -6.161 1.00 0.00 H new ATOM 0 HE22 GLN A 49 5.718 -2.027 -7.716 1.00 0.00 H new ATOM 799 N VAL A 50 3.949 -1.262 -0.894 1.00 0.00 N ATOM 800 CA VAL A 50 3.721 -1.942 0.381 1.00 0.00 C ATOM 801 C VAL A 50 2.258 -2.351 0.522 1.00 0.00 C ATOM 802 O VAL A 50 1.348 -1.577 0.231 1.00 0.00 O ATOM 803 CB VAL A 50 4.090 -1.026 1.554 1.00 0.00 C ATOM 804 CG1 VAL A 50 3.965 -1.791 2.874 1.00 0.00 C ATOM 805 CG2 VAL A 50 5.529 -0.541 1.392 1.00 0.00 C ATOM 0 H VAL A 50 3.168 -0.694 -1.222 1.00 0.00 H new ATOM 0 HA VAL A 50 4.351 -2.831 0.397 1.00 0.00 H new ATOM 0 HB VAL A 50 3.412 -0.173 1.564 1.00 0.00 H new ATOM 0 HG11 VAL A 50 4.229 -1.133 3.702 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.939 -2.137 2.998 1.00 0.00 H new ATOM 0 HG13 VAL A 50 4.638 -2.648 2.863 1.00 0.00 H new ATOM 0 HG21 VAL A 50 5.790 0.110 2.227 1.00 0.00 H new ATOM 0 HG22 VAL A 50 6.202 -1.398 1.376 1.00 0.00 H new ATOM 0 HG23 VAL A 50 5.624 0.012 0.457 1.00 0.00 H new ATOM 815 N CYS A 51 2.047 -3.574 0.998 1.00 0.00 N ATOM 816 CA CYS A 51 0.694 -4.076 1.206 1.00 0.00 C ATOM 817 C CYS A 51 0.103 -3.424 2.450 1.00 0.00 C ATOM 818 O CYS A 51 0.765 -3.328 3.483 1.00 0.00 O ATOM 819 CB CYS A 51 0.711 -5.595 1.394 1.00 0.00 C ATOM 820 SG CYS A 51 1.522 -6.371 -0.025 1.00 0.00 S ATOM 0 H CYS A 51 2.788 -4.230 1.245 1.00 0.00 H new ATOM 0 HA CYS A 51 0.089 -3.834 0.332 1.00 0.00 H new ATOM 0 HB2 CYS A 51 1.238 -5.852 2.313 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -0.307 -5.971 1.495 1.00 0.00 H new ATOM 825 N ALA A 52 -1.140 -2.961 2.347 1.00 0.00 N ATOM 826 CA ALA A 52 -1.777 -2.306 3.487 1.00 0.00 C ATOM 827 C ALA A 52 -3.279 -2.564 3.509 1.00 0.00 C ATOM 828 O ALA A 52 -3.934 -2.622 2.468 1.00 0.00 O ATOM 829 CB ALA A 52 -1.539 -0.799 3.431 1.00 0.00 C ATOM 0 H ALA A 52 -1.715 -3.024 1.507 1.00 0.00 H new ATOM 0 HA ALA A 52 -1.333 -2.722 4.391 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -2.019 -0.323 4.286 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.468 -0.599 3.458 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -1.960 -0.398 2.509 1.00 0.00 H new ATOM 835 N ASP A 53 -3.813 -2.701 4.719 1.00 0.00 N ATOM 836 CA ASP A 53 -5.243 -2.935 4.895 1.00 0.00 C ATOM 837 C ASP A 53 -5.909 -1.669 5.424 1.00 0.00 C ATOM 838 O ASP A 53 -5.435 -1.057 6.381 1.00 0.00 O ATOM 839 CB ASP A 53 -5.487 -4.078 5.885 1.00 0.00 C ATOM 840 CG ASP A 53 -5.591 -5.401 5.134 1.00 0.00 C ATOM 841 OD1 ASP A 53 -6.067 -5.392 4.010 1.00 0.00 O ATOM 842 OD2 ASP A 53 -5.195 -6.409 5.697 1.00 0.00 O ATOM 0 H ASP A 53 -3.281 -2.654 5.588 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.668 -3.205 3.928 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -4.673 -4.124 6.609 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -6.403 -3.895 6.446 1.00 0.00 H new ATOM 847 N LYS A 54 -7.012 -1.281 4.791 1.00 0.00 N ATOM 848 CA LYS A 54 -7.736 -0.080 5.207 1.00 0.00 C ATOM 849 C LYS A 54 -8.167 -0.171 6.673 1.00 0.00 C ATOM 850 O LYS A 54 -8.404 0.845 7.324 1.00 0.00 O ATOM 851 CB LYS A 54 -8.978 0.123 4.336 1.00 0.00 C ATOM 852 CG LYS A 54 -9.842 -1.139 4.377 1.00 0.00 C ATOM 853 CD LYS A 54 -11.184 -0.861 3.696 1.00 0.00 C ATOM 854 CE LYS A 54 -12.056 -2.117 3.755 1.00 0.00 C ATOM 855 NZ LYS A 54 -12.615 -2.269 5.129 1.00 0.00 N ATOM 0 H LYS A 54 -7.422 -1.773 3.997 1.00 0.00 H new ATOM 0 HA LYS A 54 -7.059 0.766 5.089 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -9.550 0.980 4.693 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -8.684 0.342 3.310 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -9.330 -1.960 3.874 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -10.003 -1.449 5.410 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -11.689 -0.031 4.190 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -11.023 -0.565 2.659 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -12.865 -2.046 3.028 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -11.466 -2.995 3.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -13.337 -3.018 5.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -11.852 -2.523 5.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -13.047 -1.372 5.429 1.00 0.00 H new ATOM 869 N SER A 55 -8.267 -1.399 7.187 1.00 0.00 N ATOM 870 CA SER A 55 -8.672 -1.604 8.579 1.00 0.00 C ATOM 871 C SER A 55 -7.733 -0.868 9.536 1.00 0.00 C ATOM 872 O SER A 55 -8.133 -0.462 10.627 1.00 0.00 O ATOM 873 CB SER A 55 -8.667 -3.094 8.925 1.00 0.00 C ATOM 874 OG SER A 55 -8.850 -3.856 7.738 1.00 0.00 O ATOM 0 H SER A 55 -8.076 -2.256 6.668 1.00 0.00 H new ATOM 0 HA SER A 55 -9.681 -1.206 8.691 1.00 0.00 H new ATOM 0 HB2 SER A 55 -7.725 -3.364 9.402 1.00 0.00 H new ATOM 0 HB3 SER A 55 -9.461 -3.315 9.638 1.00 0.00 H new ATOM 0 HG SER A 55 -8.845 -4.811 7.958 1.00 0.00 H new ATOM 880 N LYS A 56 -6.480 -0.701 9.115 1.00 0.00 N ATOM 881 CA LYS A 56 -5.493 -0.011 9.945 1.00 0.00 C ATOM 882 C LYS A 56 -5.940 1.421 10.227 1.00 0.00 C ATOM 883 O LYS A 56 -7.036 1.830 9.845 1.00 0.00 O ATOM 884 CB LYS A 56 -4.133 0.020 9.244 1.00 0.00 C ATOM 885 CG LYS A 56 -3.666 -1.411 8.972 1.00 0.00 C ATOM 886 CD LYS A 56 -2.148 -1.424 8.780 1.00 0.00 C ATOM 887 CE LYS A 56 -1.737 -2.701 8.043 1.00 0.00 C ATOM 888 NZ LYS A 56 -1.544 -3.802 9.029 1.00 0.00 N ATOM 0 H LYS A 56 -6.127 -1.029 8.216 1.00 0.00 H new ATOM 0 HA LYS A 56 -5.405 -0.555 10.885 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -4.207 0.574 8.308 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -3.404 0.540 9.865 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -3.944 -2.060 9.803 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -4.159 -1.803 8.083 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -1.835 -0.547 8.213 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -1.648 -1.373 9.747 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -2.502 -2.978 7.318 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -0.816 -2.532 7.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -0.532 -4.033 9.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -1.894 -3.499 9.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -2.071 -4.643 8.718 1.00 0.00 H new ATOM 902 N ASP A 57 -5.078 2.177 10.902 1.00 0.00 N ATOM 903 CA ASP A 57 -5.397 3.564 11.232 1.00 0.00 C ATOM 904 C ASP A 57 -4.599 4.522 10.356 1.00 0.00 C ATOM 905 O ASP A 57 -5.138 5.493 9.826 1.00 0.00 O ATOM 906 CB ASP A 57 -5.089 3.854 12.703 1.00 0.00 C ATOM 907 CG ASP A 57 -3.658 3.435 13.022 1.00 0.00 C ATOM 908 OD1 ASP A 57 -3.467 2.291 13.402 1.00 0.00 O ATOM 909 OD2 ASP A 57 -2.774 4.262 12.881 1.00 0.00 O ATOM 0 H ASP A 57 -4.165 1.859 11.228 1.00 0.00 H new ATOM 0 HA ASP A 57 -6.462 3.712 11.051 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -5.222 4.916 12.910 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -5.787 3.315 13.344 1.00 0.00 H new ATOM 914 N TRP A 58 -3.308 4.239 10.200 1.00 0.00 N ATOM 915 CA TRP A 58 -2.458 5.092 9.375 1.00 0.00 C ATOM 916 C TRP A 58 -2.759 4.877 7.894 1.00 0.00 C ATOM 917 O TRP A 58 -2.558 5.771 7.072 1.00 0.00 O ATOM 918 CB TRP A 58 -0.971 4.833 9.646 1.00 0.00 C ATOM 919 CG TRP A 58 -0.623 3.395 9.412 1.00 0.00 C ATOM 920 CD1 TRP A 58 -0.695 2.415 10.343 1.00 0.00 C ATOM 921 CD2 TRP A 58 -0.119 2.766 8.197 1.00 0.00 C ATOM 922 NE1 TRP A 58 -0.270 1.226 9.777 1.00 0.00 N ATOM 923 CE2 TRP A 58 0.094 1.389 8.455 1.00 0.00 C ATOM 924 CE3 TRP A 58 0.168 3.250 6.911 1.00 0.00 C ATOM 925 CZ2 TRP A 58 0.578 0.528 7.467 1.00 0.00 C ATOM 926 CZ3 TRP A 58 0.655 2.387 5.916 1.00 0.00 C ATOM 927 CH2 TRP A 58 0.860 1.029 6.193 1.00 0.00 C ATOM 0 H TRP A 58 -2.835 3.442 10.625 1.00 0.00 H new ATOM 0 HA TRP A 58 -2.678 6.126 9.639 1.00 0.00 H new ATOM 0 HB2 TRP A 58 -0.364 5.467 8.999 1.00 0.00 H new ATOM 0 HB3 TRP A 58 -0.733 5.105 10.674 1.00 0.00 H new ATOM 0 HD1 TRP A 58 -1.030 2.541 11.362 1.00 0.00 H new ATOM 0 HE1 TRP A 58 -0.230 0.337 10.276 1.00 0.00 H new ATOM 0 HE3 TRP A 58 0.013 4.295 6.685 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 0.733 -0.518 7.686 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 0.873 2.773 4.931 1.00 0.00 H new ATOM 0 HH2 TRP A 58 1.235 0.371 5.424 1.00 0.00 H new ATOM 938 N VAL A 59 -3.263 3.689 7.561 1.00 0.00 N ATOM 939 CA VAL A 59 -3.608 3.384 6.178 1.00 0.00 C ATOM 940 C VAL A 59 -4.878 4.135 5.785 1.00 0.00 C ATOM 941 O VAL A 59 -5.046 4.544 4.637 1.00 0.00 O ATOM 942 CB VAL A 59 -3.830 1.879 6.004 1.00 0.00 C ATOM 943 CG1 VAL A 59 -4.109 1.555 4.531 1.00 0.00 C ATOM 944 CG2 VAL A 59 -2.575 1.134 6.461 1.00 0.00 C ATOM 0 H VAL A 59 -3.439 2.933 8.222 1.00 0.00 H new ATOM 0 HA VAL A 59 -2.785 3.697 5.536 1.00 0.00 H new ATOM 0 HB VAL A 59 -4.686 1.568 6.603 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -4.265 0.482 4.418 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -5.001 2.088 4.204 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.259 1.864 3.923 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -2.725 0.061 6.340 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.724 1.452 5.859 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -2.381 1.358 7.510 1.00 0.00 H new ATOM 954 N LYS A 60 -5.766 4.317 6.760 1.00 0.00 N ATOM 955 CA LYS A 60 -7.017 5.025 6.513 1.00 0.00 C ATOM 956 C LYS A 60 -6.742 6.496 6.217 1.00 0.00 C ATOM 957 O LYS A 60 -7.334 7.083 5.311 1.00 0.00 O ATOM 958 CB LYS A 60 -7.936 4.927 7.733 1.00 0.00 C ATOM 959 CG LYS A 60 -9.372 5.255 7.320 1.00 0.00 C ATOM 960 CD LYS A 60 -10.341 4.737 8.385 1.00 0.00 C ATOM 961 CE LYS A 60 -11.743 4.618 7.785 1.00 0.00 C ATOM 962 NZ LYS A 60 -11.932 3.246 7.232 1.00 0.00 N ATOM 0 H LYS A 60 -5.644 3.988 7.718 1.00 0.00 H new ATOM 0 HA LYS A 60 -7.504 4.564 5.654 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -7.889 3.924 8.157 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -7.603 5.617 8.508 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -9.490 6.332 7.199 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -9.597 4.799 6.356 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -10.008 3.767 8.754 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -10.356 5.414 9.239 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -12.495 4.821 8.547 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -11.878 5.361 6.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -12.885 3.164 6.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -11.222 3.069 6.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -11.820 2.546 7.993 1.00 0.00 H new ATOM 976 N LYS A 61 -5.831 7.083 6.990 1.00 0.00 N ATOM 977 CA LYS A 61 -5.478 8.488 6.802 1.00 0.00 C ATOM 978 C LYS A 61 -4.888 8.705 5.413 1.00 0.00 C ATOM 979 O LYS A 61 -5.249 9.649 4.711 1.00 0.00 O ATOM 980 CB LYS A 61 -4.460 8.932 7.853 1.00 0.00 C ATOM 981 CG LYS A 61 -5.123 8.945 9.233 1.00 0.00 C ATOM 982 CD LYS A 61 -4.093 9.342 10.291 1.00 0.00 C ATOM 983 CE LYS A 61 -4.144 10.855 10.510 1.00 0.00 C ATOM 984 NZ LYS A 61 -5.347 11.200 11.320 1.00 0.00 N ATOM 0 H LYS A 61 -5.329 6.614 7.744 1.00 0.00 H new ATOM 0 HA LYS A 61 -6.387 9.081 6.908 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -3.605 8.256 7.855 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -4.081 9.925 7.611 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -5.957 9.647 9.241 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -5.533 7.961 9.460 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -4.298 8.821 11.226 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -3.094 9.043 9.972 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -3.241 11.190 11.020 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -4.178 11.371 9.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -5.210 12.129 11.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -6.184 11.232 10.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -5.488 10.480 12.057 1.00 0.00 H new ATOM 998 N LEU A 62 -3.979 7.814 5.020 1.00 0.00 N ATOM 999 CA LEU A 62 -3.350 7.912 3.704 1.00 0.00 C ATOM 1000 C LEU A 62 -4.405 7.800 2.614 1.00 0.00 C ATOM 1001 O LEU A 62 -4.413 8.562 1.648 1.00 0.00 O ATOM 1002 CB LEU A 62 -2.333 6.793 3.508 1.00 0.00 C ATOM 1003 CG LEU A 62 -1.174 6.783 4.501 1.00 0.00 C ATOM 1004 CD1 LEU A 62 -0.549 5.390 4.526 1.00 0.00 C ATOM 1005 CD2 LEU A 62 -0.123 7.807 4.068 1.00 0.00 C ATOM 0 H LEU A 62 -3.665 7.026 5.586 1.00 0.00 H new ATOM 0 HA LEU A 62 -2.846 8.877 3.643 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -2.853 5.837 3.572 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -1.925 6.868 2.500 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.539 7.039 5.495 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.280 5.376 5.234 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.299 4.660 4.831 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.181 5.138 3.531 1.00 0.00 H new ATOM 0 HD21 LEU A 62 0.705 7.800 4.777 1.00 0.00 H new ATOM 0 HD22 LEU A 62 0.247 7.551 3.075 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -0.571 8.800 4.043 1.00 0.00 H new ATOM 1017 N MET A 63 -5.300 6.834 2.791 1.00 0.00 N ATOM 1018 CA MET A 63 -6.382 6.602 1.830 1.00 0.00 C ATOM 1019 C MET A 63 -7.157 7.891 1.557 1.00 0.00 C ATOM 1020 O MET A 63 -7.642 8.120 0.449 1.00 0.00 O ATOM 1021 CB MET A 63 -7.351 5.549 2.368 1.00 0.00 C ATOM 1022 CG MET A 63 -6.820 4.153 2.041 1.00 0.00 C ATOM 1023 SD MET A 63 -8.209 3.009 1.841 1.00 0.00 S ATOM 1024 CE MET A 63 -7.555 2.100 0.420 1.00 0.00 C ATOM 0 H MET A 63 -5.301 6.198 3.588 1.00 0.00 H new ATOM 0 HA MET A 63 -5.931 6.252 0.902 1.00 0.00 H new ATOM 0 HB2 MET A 63 -7.466 5.663 3.446 1.00 0.00 H new ATOM 0 HB3 MET A 63 -8.337 5.687 1.926 1.00 0.00 H new ATOM 0 HG2 MET A 63 -6.226 4.183 1.128 1.00 0.00 H new ATOM 0 HG3 MET A 63 -6.162 3.807 2.838 1.00 0.00 H new ATOM 0 HE1 MET A 63 -8.362 1.894 -0.283 1.00 0.00 H new ATOM 0 HE2 MET A 63 -6.788 2.698 -0.073 1.00 0.00 H new ATOM 0 HE3 MET A 63 -7.120 1.160 0.758 1.00 0.00 H new ATOM 1034 N GLN A 64 -7.262 8.730 2.583 1.00 0.00 N ATOM 1035 CA GLN A 64 -7.976 9.996 2.449 1.00 0.00 C ATOM 1036 C GLN A 64 -7.012 11.117 2.064 1.00 0.00 C ATOM 1037 O GLN A 64 -7.388 12.068 1.378 1.00 0.00 O ATOM 1038 CB GLN A 64 -8.666 10.364 3.764 1.00 0.00 C ATOM 1039 CG GLN A 64 -9.969 11.112 3.466 1.00 0.00 C ATOM 1040 CD GLN A 64 -11.132 10.125 3.455 1.00 0.00 C ATOM 1041 OE1 GLN A 64 -11.231 9.282 2.564 1.00 0.00 O ATOM 1042 NE2 GLN A 64 -12.029 10.181 4.402 1.00 0.00 N ATOM 0 H GLN A 64 -6.866 8.559 3.508 1.00 0.00 H new ATOM 0 HA GLN A 64 -8.725 9.876 1.666 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -8.875 9.464 4.342 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -8.008 10.986 4.371 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -10.139 11.882 4.219 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -9.898 11.618 2.503 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -11.948 10.879 5.141 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -12.811 9.526 4.403 1.00 0.00 H new ATOM 1051 N GLN A 65 -5.766 10.996 2.516 1.00 0.00 N ATOM 1052 CA GLN A 65 -4.756 12.006 2.218 1.00 0.00 C ATOM 1053 C GLN A 65 -4.322 11.926 0.757 1.00 0.00 C ATOM 1054 O GLN A 65 -3.999 12.939 0.135 1.00 0.00 O ATOM 1055 CB GLN A 65 -3.530 11.810 3.113 1.00 0.00 C ATOM 1056 CG GLN A 65 -3.741 12.546 4.441 1.00 0.00 C ATOM 1057 CD GLN A 65 -2.984 13.870 4.422 1.00 0.00 C ATOM 1058 OE1 GLN A 65 -2.298 14.214 5.384 1.00 0.00 O ATOM 1059 NE2 GLN A 65 -3.068 14.642 3.373 1.00 0.00 N ATOM 0 H GLN A 65 -5.435 10.217 3.084 1.00 0.00 H new ATOM 0 HA GLN A 65 -5.197 12.985 2.407 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.367 10.748 3.296 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -2.638 12.188 2.613 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -4.804 12.726 4.603 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -3.393 11.929 5.269 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -3.636 14.358 2.575 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -2.565 15.529 3.351 1.00 0.00 H new ATOM 1068 N LEU A 66 -4.316 10.712 0.215 1.00 0.00 N ATOM 1069 CA LEU A 66 -3.920 10.512 -1.175 1.00 0.00 C ATOM 1070 C LEU A 66 -5.155 10.250 -2.041 1.00 0.00 C ATOM 1071 O LEU A 66 -6.188 9.817 -1.533 1.00 0.00 O ATOM 1072 CB LEU A 66 -2.963 9.325 -1.290 1.00 0.00 C ATOM 1073 CG LEU A 66 -1.765 9.369 -0.338 1.00 0.00 C ATOM 1074 CD1 LEU A 66 -0.934 8.095 -0.497 1.00 0.00 C ATOM 1075 CD2 LEU A 66 -0.897 10.587 -0.669 1.00 0.00 C ATOM 0 H LEU A 66 -4.578 9.860 0.711 1.00 0.00 H new ATOM 0 HA LEU A 66 -3.416 11.414 -1.522 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -3.522 8.407 -1.106 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -2.593 9.273 -2.314 1.00 0.00 H new ATOM 0 HG LEU A 66 -2.122 9.442 0.689 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -0.082 8.129 0.182 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -1.550 7.227 -0.262 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -0.577 8.019 -1.524 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -0.043 10.620 0.008 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -0.542 10.512 -1.697 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -1.487 11.496 -0.554 1.00 0.00 H new ATOM 1087 N PRO A 67 -5.073 10.508 -3.356 1.00 0.00 N ATOM 1088 CA PRO A 67 -6.218 10.283 -4.253 1.00 0.00 C ATOM 1089 C PRO A 67 -6.402 8.801 -4.599 1.00 0.00 C ATOM 1090 O PRO A 67 -7.213 8.122 -3.976 1.00 0.00 O ATOM 1091 CB PRO A 67 -5.849 11.121 -5.476 1.00 0.00 C ATOM 1092 CG PRO A 67 -4.333 11.279 -5.464 1.00 0.00 C ATOM 1093 CD PRO A 67 -3.859 11.026 -4.030 1.00 0.00 C ATOM 0 HA PRO A 67 -7.173 10.565 -3.810 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -6.179 10.632 -6.393 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -6.339 12.094 -5.439 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -3.868 10.573 -6.152 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -4.048 12.279 -5.792 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.042 10.305 -3.998 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -3.496 11.940 -3.559 1.00 0.00 H new ATOM 1101 N VAL A 68 -5.629 8.309 -5.583 1.00 0.00 N ATOM 1102 CA VAL A 68 -5.688 6.900 -6.012 1.00 0.00 C ATOM 1103 C VAL A 68 -4.986 6.769 -7.370 1.00 0.00 C ATOM 1104 O VAL A 68 -4.873 7.737 -8.122 1.00 0.00 O ATOM 1105 CB VAL A 68 -7.166 6.378 -6.069 1.00 0.00 C ATOM 1106 CG1 VAL A 68 -7.436 5.461 -7.275 1.00 0.00 C ATOM 1107 CG2 VAL A 68 -7.459 5.579 -4.795 1.00 0.00 C ATOM 0 H VAL A 68 -4.952 8.870 -6.099 1.00 0.00 H new ATOM 0 HA VAL A 68 -5.172 6.277 -5.281 1.00 0.00 H new ATOM 0 HB VAL A 68 -7.808 7.254 -6.163 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -8.475 5.133 -7.257 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -7.243 6.008 -8.198 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -6.781 4.591 -7.225 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -8.485 5.211 -4.824 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -6.772 4.735 -4.729 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -7.329 6.222 -3.924 1.00 0.00 H new ATOM 1117 N THR A 69 -4.520 5.559 -7.668 1.00 0.00 N ATOM 1118 CA THR A 69 -3.834 5.306 -8.933 1.00 0.00 C ATOM 1119 C THR A 69 -4.762 5.593 -10.111 1.00 0.00 C ATOM 1120 O THR A 69 -5.604 4.770 -10.471 1.00 0.00 O ATOM 1121 CB THR A 69 -3.369 3.849 -9.008 1.00 0.00 C ATOM 1122 OG1 THR A 69 -4.230 3.039 -8.220 1.00 0.00 O ATOM 1123 CG2 THR A 69 -1.938 3.739 -8.478 1.00 0.00 C ATOM 0 H THR A 69 -4.603 4.746 -7.058 1.00 0.00 H new ATOM 0 HA THR A 69 -2.968 5.967 -8.984 1.00 0.00 H new ATOM 0 HB THR A 69 -3.397 3.512 -10.044 1.00 0.00 H new ATOM 0 HG1 THR A 69 -4.772 2.471 -8.806 1.00 0.00 H new ATOM 0 HG21 THR A 69 -1.609 2.701 -8.532 1.00 0.00 H new ATOM 0 HG22 THR A 69 -1.278 4.361 -9.082 1.00 0.00 H new ATOM 0 HG23 THR A 69 -1.907 4.076 -7.442 1.00 0.00 H new