USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=14 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 Set 1.1: A 29 TYR OH : rot 164:sc= 0.776 USER MOD Set 1.2: A 49 GLN :FLIP amide:sc= -1.44 F(o=-1.9,f=-0.67) USER MOD Single : A 15 TYR OH : rot 142:sc= 0.353 USER MOD Single : A 16 GLN : amide:sc= -5.93! C(o=-5.9!,f=-13!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -2.81 K(o=-2.8,f=-7.1!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= -0.162 USER MOD Single : A 31 THR OG1 : rot 51:sc= 0.179 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.0592 K(o=-0.059,f=-1.7!) USER MOD Single : A 36 SER OG : rot 180:sc= 0.0717 USER MOD Single : A 37 LYS NZ :NH3+ 151:sc= 0.928 (180deg=0.462) USER MOD Single : A 44 THR OG1 : rot 13:sc= -3.28 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ -143:sc= -0.0136 (180deg=-0.382) USER MOD Single : A 55 SER OG : rot 180:sc= 0 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 -160:sc= -6.13! (180deg=-7.39!) USER MOD Single : A 64 GLN : amide:sc= -0.189 X(o=-0.19,f=0) USER MOD Single : A 65 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 69 THR OG1 : rot 130:sc= -0.955 USER MOD ----------------------------------------------------------------- ATOM 163 N CYS A 11 -2.630 -10.371 -6.304 1.00 0.00 N ATOM 164 CA CYS A 11 -3.192 -10.205 -4.964 1.00 0.00 C ATOM 165 C CYS A 11 -2.070 -10.100 -3.936 1.00 0.00 C ATOM 166 O CYS A 11 -0.895 -9.993 -4.289 1.00 0.00 O ATOM 167 CB CYS A 11 -4.091 -11.394 -4.603 1.00 0.00 C ATOM 168 SG CYS A 11 -5.298 -11.685 -5.924 1.00 0.00 S ATOM 0 HA CYS A 11 -3.787 -9.291 -4.956 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.484 -12.286 -4.451 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.608 -11.197 -3.664 1.00 0.00 H new ATOM 173 N CYS A 12 -2.442 -10.133 -2.659 1.00 0.00 N ATOM 174 CA CYS A 12 -1.454 -10.042 -1.587 1.00 0.00 C ATOM 175 C CYS A 12 -1.807 -10.999 -0.453 1.00 0.00 C ATOM 176 O CYS A 12 -2.979 -11.249 -0.174 1.00 0.00 O ATOM 177 CB CYS A 12 -1.391 -8.617 -1.036 1.00 0.00 C ATOM 178 SG CYS A 12 0.267 -8.290 -0.390 1.00 0.00 S ATOM 0 H CYS A 12 -3.408 -10.221 -2.343 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.483 -10.313 -2.001 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.634 -7.901 -1.821 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.132 -8.488 -0.247 1.00 0.00 H new ATOM 183 N LEU A 13 -0.776 -11.530 0.197 1.00 0.00 N ATOM 184 CA LEU A 13 -0.982 -12.461 1.304 1.00 0.00 C ATOM 185 C LEU A 13 -0.720 -11.766 2.636 1.00 0.00 C ATOM 186 O LEU A 13 -1.383 -12.037 3.637 1.00 0.00 O ATOM 187 CB LEU A 13 -0.047 -13.663 1.176 1.00 0.00 C ATOM 188 CG LEU A 13 -0.586 -14.970 1.762 1.00 0.00 C ATOM 189 CD1 LEU A 13 0.384 -16.110 1.448 1.00 0.00 C ATOM 190 CD2 LEU A 13 -0.726 -14.827 3.280 1.00 0.00 C ATOM 0 H LEU A 13 0.201 -11.335 -0.020 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.016 -12.804 1.268 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.175 -13.820 0.120 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.896 -13.424 1.668 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.559 -15.190 1.323 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.001 -17.040 1.866 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.487 -16.213 0.368 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.358 -15.891 1.886 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.110 -15.757 3.699 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.248 -14.607 3.716 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.416 -14.015 3.507 1.00 0.00 H new ATOM 202 N GLY A 14 0.257 -10.864 2.633 1.00 0.00 N ATOM 203 CA GLY A 14 0.606 -10.127 3.845 1.00 0.00 C ATOM 204 C GLY A 14 0.365 -8.634 3.652 1.00 0.00 C ATOM 205 O GLY A 14 -0.145 -8.202 2.620 1.00 0.00 O ATOM 0 H GLY A 14 0.817 -10.627 1.814 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.012 -10.492 4.683 1.00 0.00 H new ATOM 0 HA3 GLY A 14 1.652 -10.303 4.096 1.00 0.00 H new ATOM 209 N TYR A 15 0.738 -7.850 4.660 1.00 0.00 N ATOM 210 CA TYR A 15 0.555 -6.403 4.589 1.00 0.00 C ATOM 211 C TYR A 15 1.740 -5.683 5.226 1.00 0.00 C ATOM 212 O TYR A 15 2.696 -6.310 5.681 1.00 0.00 O ATOM 213 CB TYR A 15 -0.730 -5.988 5.306 1.00 0.00 C ATOM 214 CG TYR A 15 -1.921 -6.483 4.521 1.00 0.00 C ATOM 215 CD1 TYR A 15 -2.342 -7.813 4.648 1.00 0.00 C ATOM 216 CD2 TYR A 15 -2.603 -5.613 3.664 1.00 0.00 C ATOM 217 CE1 TYR A 15 -3.445 -8.270 3.916 1.00 0.00 C ATOM 218 CE2 TYR A 15 -3.705 -6.068 2.933 1.00 0.00 C ATOM 219 CZ TYR A 15 -4.127 -7.398 3.058 1.00 0.00 C ATOM 220 OH TYR A 15 -5.214 -7.848 2.337 1.00 0.00 O ATOM 0 H TYR A 15 1.163 -8.186 5.524 1.00 0.00 H new ATOM 0 HA TYR A 15 0.486 -6.125 3.537 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -0.747 -6.401 6.314 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -0.771 -4.903 5.405 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -1.816 -8.485 5.310 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -2.278 -4.588 3.567 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -3.770 -9.295 4.013 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -4.230 -5.394 2.272 1.00 0.00 H new ATOM 0 HH TYR A 15 -5.898 -7.147 2.304 1.00 0.00 H new ATOM 230 N GLN A 16 1.666 -4.354 5.249 1.00 0.00 N ATOM 231 CA GLN A 16 2.738 -3.547 5.827 1.00 0.00 C ATOM 232 C GLN A 16 2.934 -3.886 7.301 1.00 0.00 C ATOM 233 O GLN A 16 4.060 -4.013 7.781 1.00 0.00 O ATOM 234 CB GLN A 16 2.412 -2.052 5.700 1.00 0.00 C ATOM 235 CG GLN A 16 3.605 -1.213 6.176 1.00 0.00 C ATOM 236 CD GLN A 16 4.812 -1.477 5.280 1.00 0.00 C ATOM 237 OE1 GLN A 16 5.037 -0.762 4.304 1.00 0.00 O ATOM 238 NE2 GLN A 16 5.607 -2.472 5.558 1.00 0.00 N ATOM 0 H GLN A 16 0.882 -3.817 4.878 1.00 0.00 H new ATOM 0 HA GLN A 16 3.654 -3.770 5.280 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.177 -1.809 4.664 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.529 -1.812 6.292 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.349 -0.154 6.154 1.00 0.00 H new ATOM 0 HG3 GLN A 16 3.846 -1.461 7.210 1.00 0.00 H new ATOM 0 HE21 GLN A 16 5.419 -3.064 6.367 1.00 0.00 H new ATOM 0 HE22 GLN A 16 6.417 -2.659 4.966 1.00 0.00 H new ATOM 247 N LYS A 17 1.821 -4.015 8.015 1.00 0.00 N ATOM 248 CA LYS A 17 1.874 -4.322 9.444 1.00 0.00 C ATOM 249 C LYS A 17 2.620 -3.224 10.210 1.00 0.00 C ATOM 250 O LYS A 17 3.070 -3.437 11.336 1.00 0.00 O ATOM 251 CB LYS A 17 2.578 -5.661 9.681 1.00 0.00 C ATOM 252 CG LYS A 17 1.556 -6.796 9.606 1.00 0.00 C ATOM 253 CD LYS A 17 0.689 -6.788 10.867 1.00 0.00 C ATOM 254 CE LYS A 17 -0.719 -7.276 10.522 1.00 0.00 C ATOM 255 NZ LYS A 17 -0.731 -8.765 10.476 1.00 0.00 N ATOM 0 H LYS A 17 0.880 -3.914 7.635 1.00 0.00 H new ATOM 0 HA LYS A 17 0.848 -4.380 9.807 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.358 -5.810 8.935 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.065 -5.660 10.656 1.00 0.00 H new ATOM 0 HG2 LYS A 17 0.930 -6.678 8.721 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.067 -7.754 9.510 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.131 -7.430 11.629 1.00 0.00 H new ATOM 0 HD3 LYS A 17 0.645 -5.782 11.284 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.432 -6.919 11.265 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -1.031 -6.869 9.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -1.688 -9.097 10.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -0.062 -9.095 9.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -0.451 -9.143 11.403 1.00 0.00 H new ATOM 269 N ARG A 18 2.742 -2.045 9.592 1.00 0.00 N ATOM 270 CA ARG A 18 3.429 -0.923 10.224 1.00 0.00 C ATOM 271 C ARG A 18 3.009 0.387 9.546 1.00 0.00 C ATOM 272 O ARG A 18 2.814 0.417 8.331 1.00 0.00 O ATOM 273 CB ARG A 18 4.947 -1.080 10.100 1.00 0.00 C ATOM 274 CG ARG A 18 5.445 -2.090 11.134 1.00 0.00 C ATOM 275 CD ARG A 18 6.958 -1.942 11.306 1.00 0.00 C ATOM 276 NE ARG A 18 7.266 -1.038 12.416 1.00 0.00 N ATOM 277 CZ ARG A 18 7.007 -1.360 13.691 1.00 0.00 C ATOM 278 NH1 ARG A 18 6.462 -2.511 14.005 1.00 0.00 N ATOM 279 NH2 ARG A 18 7.305 -0.513 14.639 1.00 0.00 N ATOM 0 H ARG A 18 2.375 -1.847 8.661 1.00 0.00 H new ATOM 0 HA ARG A 18 3.157 -0.904 11.279 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.207 -1.414 9.096 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.436 -0.118 10.252 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.943 -1.928 12.088 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.202 -3.103 10.814 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.405 -2.919 11.491 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.398 -1.559 10.385 1.00 0.00 H new ATOM 0 HE ARG A 18 7.692 -0.134 12.212 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.227 -3.181 13.272 1.00 0.00 H new ATOM 0 HH12 ARG A 18 6.273 -2.736 14.982 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.731 0.384 14.406 1.00 0.00 H new ATOM 0 HH22 ARG A 18 7.112 -0.748 15.612 1.00 0.00 H new ATOM 293 N PRO A 19 2.859 1.485 10.305 1.00 0.00 N ATOM 294 CA PRO A 19 2.454 2.776 9.723 1.00 0.00 C ATOM 295 C PRO A 19 3.623 3.556 9.125 1.00 0.00 C ATOM 296 O PRO A 19 4.637 3.790 9.782 1.00 0.00 O ATOM 297 CB PRO A 19 1.865 3.503 10.925 1.00 0.00 C ATOM 298 CG PRO A 19 2.482 2.879 12.173 1.00 0.00 C ATOM 299 CD PRO A 19 3.073 1.524 11.770 1.00 0.00 C ATOM 0 HA PRO A 19 1.765 2.658 8.887 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.087 4.569 10.877 1.00 0.00 H new ATOM 0 HB3 PRO A 19 0.780 3.404 10.941 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.256 3.528 12.583 1.00 0.00 H new ATOM 0 HG3 PRO A 19 1.728 2.752 12.950 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.131 1.454 12.025 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.569 0.699 12.273 1.00 0.00 H new ATOM 307 N LEU A 20 3.461 3.955 7.864 1.00 0.00 N ATOM 308 CA LEU A 20 4.503 4.712 7.170 1.00 0.00 C ATOM 309 C LEU A 20 4.109 6.190 7.074 1.00 0.00 C ATOM 310 O LEU A 20 2.924 6.523 7.117 1.00 0.00 O ATOM 311 CB LEU A 20 4.735 4.163 5.750 1.00 0.00 C ATOM 312 CG LEU A 20 4.343 2.698 5.522 1.00 0.00 C ATOM 313 CD1 LEU A 20 4.839 2.246 4.147 1.00 0.00 C ATOM 314 CD2 LEU A 20 4.978 1.821 6.603 1.00 0.00 C ATOM 0 H LEU A 20 2.627 3.769 7.306 1.00 0.00 H new ATOM 0 HA LEU A 20 5.424 4.610 7.744 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.176 4.781 5.047 1.00 0.00 H new ATOM 0 HB3 LEU A 20 5.791 4.278 5.506 1.00 0.00 H new ATOM 0 HG LEU A 20 3.258 2.603 5.569 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.561 1.205 3.984 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.386 2.868 3.375 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.924 2.343 4.101 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.698 0.781 6.439 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.063 1.916 6.558 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.626 2.141 7.584 1.00 0.00 H new ATOM 326 N PRO A 21 5.090 7.098 6.938 1.00 0.00 N ATOM 327 CA PRO A 21 4.807 8.540 6.833 1.00 0.00 C ATOM 328 C PRO A 21 4.454 8.968 5.411 1.00 0.00 C ATOM 329 O PRO A 21 5.093 8.552 4.446 1.00 0.00 O ATOM 330 CB PRO A 21 6.130 9.163 7.264 1.00 0.00 C ATOM 331 CG PRO A 21 7.219 8.123 7.009 1.00 0.00 C ATOM 332 CD PRO A 21 6.531 6.758 6.882 1.00 0.00 C ATOM 0 HA PRO A 21 3.947 8.841 7.432 1.00 0.00 H new ATOM 0 HB2 PRO A 21 6.328 10.075 6.701 1.00 0.00 H new ATOM 0 HB3 PRO A 21 6.100 9.440 8.318 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.771 8.361 6.099 1.00 0.00 H new ATOM 0 HG3 PRO A 21 7.940 8.114 7.826 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.791 6.261 5.947 1.00 0.00 H new ATOM 0 HD3 PRO A 21 6.818 6.086 7.691 1.00 0.00 H new ATOM 340 N GLN A 22 3.436 9.816 5.296 1.00 0.00 N ATOM 341 CA GLN A 22 3.015 10.311 3.986 1.00 0.00 C ATOM 342 C GLN A 22 4.034 11.310 3.416 1.00 0.00 C ATOM 343 O GLN A 22 3.936 11.717 2.259 1.00 0.00 O ATOM 344 CB GLN A 22 1.652 10.999 4.092 1.00 0.00 C ATOM 345 CG GLN A 22 1.124 11.321 2.689 1.00 0.00 C ATOM 346 CD GLN A 22 1.404 12.783 2.353 1.00 0.00 C ATOM 347 OE1 GLN A 22 2.262 13.418 2.968 1.00 0.00 O ATOM 348 NE2 GLN A 22 0.724 13.362 1.402 1.00 0.00 N ATOM 0 H GLN A 22 2.892 10.172 6.082 1.00 0.00 H new ATOM 0 HA GLN A 22 2.947 9.453 3.317 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.948 10.353 4.616 1.00 0.00 H new ATOM 0 HB3 GLN A 22 1.741 11.915 4.676 1.00 0.00 H new ATOM 0 HG2 GLN A 22 1.600 10.672 1.954 1.00 0.00 H new ATOM 0 HG3 GLN A 22 0.053 11.126 2.640 1.00 0.00 H new ATOM 0 HE21 GLN A 22 0.013 12.838 0.892 1.00 0.00 H new ATOM 0 HE22 GLN A 22 0.903 14.339 1.169 1.00 0.00 H new ATOM 357 N VAL A 23 5.011 11.708 4.242 1.00 0.00 N ATOM 358 CA VAL A 23 6.035 12.660 3.819 1.00 0.00 C ATOM 359 C VAL A 23 6.725 12.216 2.520 1.00 0.00 C ATOM 360 O VAL A 23 7.284 13.038 1.795 1.00 0.00 O ATOM 361 CB VAL A 23 7.080 12.815 4.937 1.00 0.00 C ATOM 362 CG1 VAL A 23 7.773 11.473 5.196 1.00 0.00 C ATOM 363 CG2 VAL A 23 8.127 13.860 4.540 1.00 0.00 C ATOM 0 H VAL A 23 5.110 11.384 5.204 1.00 0.00 H new ATOM 0 HA VAL A 23 5.549 13.616 3.624 1.00 0.00 H new ATOM 0 HB VAL A 23 6.573 13.142 5.845 1.00 0.00 H new ATOM 0 HG11 VAL A 23 8.511 11.592 5.989 1.00 0.00 H new ATOM 0 HG12 VAL A 23 7.032 10.733 5.498 1.00 0.00 H new ATOM 0 HG13 VAL A 23 8.269 11.138 4.285 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.861 13.961 5.339 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.628 13.544 3.625 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.638 14.820 4.373 1.00 0.00 H new ATOM 373 N LEU A 24 6.689 10.913 2.234 1.00 0.00 N ATOM 374 CA LEU A 24 7.328 10.404 1.017 1.00 0.00 C ATOM 375 C LEU A 24 6.369 9.557 0.169 1.00 0.00 C ATOM 376 O LEU A 24 6.751 9.059 -0.890 1.00 0.00 O ATOM 377 CB LEU A 24 8.590 9.587 1.366 1.00 0.00 C ATOM 378 CG LEU A 24 8.392 8.128 1.824 1.00 0.00 C ATOM 379 CD1 LEU A 24 7.204 8.019 2.783 1.00 0.00 C ATOM 380 CD2 LEU A 24 8.150 7.230 0.607 1.00 0.00 C ATOM 0 H LEU A 24 6.236 10.205 2.812 1.00 0.00 H new ATOM 0 HA LEU A 24 7.615 11.271 0.422 1.00 0.00 H new ATOM 0 HB2 LEU A 24 9.238 9.579 0.490 1.00 0.00 H new ATOM 0 HB3 LEU A 24 9.126 10.117 2.154 1.00 0.00 H new ATOM 0 HG LEU A 24 9.294 7.805 2.344 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.082 6.982 3.094 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.385 8.642 3.659 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.298 8.356 2.280 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.011 6.200 0.937 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.258 7.566 0.079 1.00 0.00 H new ATOM 0 HD23 LEU A 24 9.009 7.284 -0.062 1.00 0.00 H new ATOM 392 N LEU A 25 5.126 9.396 0.627 1.00 0.00 N ATOM 393 CA LEU A 25 4.154 8.609 -0.126 1.00 0.00 C ATOM 394 C LEU A 25 3.652 9.403 -1.329 1.00 0.00 C ATOM 395 O LEU A 25 3.960 10.584 -1.480 1.00 0.00 O ATOM 396 CB LEU A 25 2.968 8.234 0.768 1.00 0.00 C ATOM 397 CG LEU A 25 2.332 6.866 0.494 1.00 0.00 C ATOM 398 CD1 LEU A 25 3.413 5.778 0.476 1.00 0.00 C ATOM 399 CD2 LEU A 25 1.318 6.561 1.598 1.00 0.00 C ATOM 0 H LEU A 25 4.775 9.792 1.499 1.00 0.00 H new ATOM 0 HA LEU A 25 4.643 7.699 -0.474 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.298 8.259 1.807 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.199 8.999 0.660 1.00 0.00 H new ATOM 0 HG LEU A 25 1.834 6.884 -0.475 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.952 4.810 0.281 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.138 5.999 -0.307 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.918 5.751 1.442 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.859 5.590 1.413 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.825 6.545 2.563 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.546 7.331 1.606 1.00 0.00 H new ATOM 411 N SER A 26 2.880 8.741 -2.188 1.00 0.00 N ATOM 412 CA SER A 26 2.351 9.404 -3.378 1.00 0.00 C ATOM 413 C SER A 26 0.861 9.114 -3.555 1.00 0.00 C ATOM 414 O SER A 26 0.023 10.006 -3.423 1.00 0.00 O ATOM 415 CB SER A 26 3.105 8.941 -4.627 1.00 0.00 C ATOM 416 OG SER A 26 3.276 10.045 -5.507 1.00 0.00 O ATOM 0 H SER A 26 2.610 7.763 -2.086 1.00 0.00 H new ATOM 0 HA SER A 26 2.488 10.477 -3.245 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.075 8.529 -4.349 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.552 8.145 -5.126 1.00 0.00 H new ATOM 0 HG SER A 26 3.760 9.753 -6.308 1.00 0.00 H new ATOM 422 N SER A 27 0.540 7.860 -3.866 1.00 0.00 N ATOM 423 CA SER A 27 -0.854 7.470 -4.070 1.00 0.00 C ATOM 424 C SER A 27 -1.069 6.012 -3.661 1.00 0.00 C ATOM 425 O SER A 27 -0.215 5.399 -3.022 1.00 0.00 O ATOM 426 CB SER A 27 -1.244 7.643 -5.540 1.00 0.00 C ATOM 427 OG SER A 27 -0.406 8.622 -6.142 1.00 0.00 O ATOM 0 H SER A 27 1.216 7.105 -3.981 1.00 0.00 H new ATOM 0 HA SER A 27 -1.479 8.112 -3.450 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.148 6.694 -6.067 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.288 7.946 -5.617 1.00 0.00 H new ATOM 0 HG SER A 27 -0.655 8.731 -7.084 1.00 0.00 H new ATOM 433 N TRP A 28 -2.226 5.470 -4.035 1.00 0.00 N ATOM 434 CA TRP A 28 -2.560 4.085 -3.706 1.00 0.00 C ATOM 435 C TRP A 28 -3.603 3.553 -4.683 1.00 0.00 C ATOM 436 O TRP A 28 -4.499 4.282 -5.108 1.00 0.00 O ATOM 437 CB TRP A 28 -3.121 3.994 -2.281 1.00 0.00 C ATOM 438 CG TRP A 28 -4.268 4.946 -2.135 1.00 0.00 C ATOM 439 CD1 TRP A 28 -4.160 6.237 -1.745 1.00 0.00 C ATOM 440 CD2 TRP A 28 -5.685 4.706 -2.377 1.00 0.00 C ATOM 441 NE1 TRP A 28 -5.420 6.807 -1.735 1.00 0.00 N ATOM 442 CE2 TRP A 28 -6.394 5.903 -2.119 1.00 0.00 C ATOM 443 CE3 TRP A 28 -6.417 3.578 -2.793 1.00 0.00 C ATOM 444 CZ2 TRP A 28 -7.779 5.978 -2.272 1.00 0.00 C ATOM 445 CZ3 TRP A 28 -7.811 3.651 -2.946 1.00 0.00 C ATOM 446 CH2 TRP A 28 -8.490 4.848 -2.688 1.00 0.00 C ATOM 0 H TRP A 28 -2.945 5.965 -4.563 1.00 0.00 H new ATOM 0 HA TRP A 28 -1.651 3.488 -3.776 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.450 2.976 -2.073 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -2.342 4.232 -1.556 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -3.241 6.740 -1.484 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -5.608 7.776 -1.476 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -5.903 2.650 -2.996 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -8.299 6.903 -2.070 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.363 2.779 -3.265 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -9.562 4.899 -2.810 1.00 0.00 H new ATOM 457 N TYR A 29 -3.489 2.273 -5.031 1.00 0.00 N ATOM 458 CA TYR A 29 -4.450 1.671 -5.958 1.00 0.00 C ATOM 459 C TYR A 29 -5.026 0.369 -5.373 1.00 0.00 C ATOM 460 O TYR A 29 -4.313 -0.380 -4.706 1.00 0.00 O ATOM 461 CB TYR A 29 -3.803 1.406 -7.334 1.00 0.00 C ATOM 462 CG TYR A 29 -2.816 0.255 -7.270 1.00 0.00 C ATOM 463 CD1 TYR A 29 -3.279 -1.065 -7.327 1.00 0.00 C ATOM 464 CD2 TYR A 29 -1.444 0.511 -7.167 1.00 0.00 C ATOM 465 CE1 TYR A 29 -2.371 -2.129 -7.279 1.00 0.00 C ATOM 466 CE2 TYR A 29 -0.536 -0.555 -7.118 1.00 0.00 C ATOM 467 CZ TYR A 29 -1.000 -1.874 -7.175 1.00 0.00 C ATOM 468 OH TYR A 29 -0.104 -2.923 -7.128 1.00 0.00 O ATOM 0 H TYR A 29 -2.760 1.644 -4.696 1.00 0.00 H new ATOM 0 HA TYR A 29 -5.267 2.378 -6.100 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.579 1.181 -8.065 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -3.293 2.306 -7.677 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -4.338 -1.262 -7.408 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.086 1.529 -7.125 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -2.729 -3.147 -7.322 1.00 0.00 H new ATOM 0 HE2 TYR A 29 0.523 -0.359 -7.036 1.00 0.00 H new ATOM 0 HH TYR A 29 0.799 -2.590 -7.311 1.00 0.00 H new ATOM 478 N PRO A 30 -6.319 0.078 -5.612 1.00 0.00 N ATOM 479 CA PRO A 30 -6.947 -1.148 -5.087 1.00 0.00 C ATOM 480 C PRO A 30 -6.670 -2.373 -5.957 1.00 0.00 C ATOM 481 O PRO A 30 -6.869 -2.349 -7.171 1.00 0.00 O ATOM 482 CB PRO A 30 -8.429 -0.792 -5.118 1.00 0.00 C ATOM 483 CG PRO A 30 -8.606 0.300 -6.166 1.00 0.00 C ATOM 484 CD PRO A 30 -7.231 0.932 -6.410 1.00 0.00 C ATOM 0 HA PRO A 30 -6.567 -1.422 -4.103 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -9.030 -1.666 -5.368 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.762 -0.445 -4.140 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -9.006 -0.117 -7.090 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.317 1.051 -5.821 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.967 0.925 -7.467 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -7.201 1.971 -6.081 1.00 0.00 H new ATOM 492 N THR A 31 -6.212 -3.444 -5.316 1.00 0.00 N ATOM 493 CA THR A 31 -5.913 -4.679 -6.034 1.00 0.00 C ATOM 494 C THR A 31 -7.183 -5.520 -6.180 1.00 0.00 C ATOM 495 O THR A 31 -8.285 -5.055 -5.889 1.00 0.00 O ATOM 496 CB THR A 31 -4.834 -5.479 -5.287 1.00 0.00 C ATOM 497 OG1 THR A 31 -4.540 -6.672 -6.001 1.00 0.00 O ATOM 498 CG2 THR A 31 -5.324 -5.830 -3.880 1.00 0.00 C ATOM 0 H THR A 31 -6.041 -3.483 -4.311 1.00 0.00 H new ATOM 0 HA THR A 31 -5.539 -4.427 -7.026 1.00 0.00 H new ATOM 0 HB THR A 31 -3.932 -4.872 -5.210 1.00 0.00 H new ATOM 0 HG1 THR A 31 -4.354 -6.455 -6.938 1.00 0.00 H new ATOM 0 HG21 THR A 31 -4.554 -6.397 -3.357 1.00 0.00 H new ATOM 0 HG22 THR A 31 -5.537 -4.914 -3.330 1.00 0.00 H new ATOM 0 HG23 THR A 31 -6.231 -6.430 -3.950 1.00 0.00 H new ATOM 506 N SER A 32 -7.020 -6.760 -6.636 1.00 0.00 N ATOM 507 CA SER A 32 -8.162 -7.655 -6.818 1.00 0.00 C ATOM 508 C SER A 32 -8.903 -7.856 -5.498 1.00 0.00 C ATOM 509 O SER A 32 -8.325 -7.728 -4.419 1.00 0.00 O ATOM 510 CB SER A 32 -7.696 -9.012 -7.342 1.00 0.00 C ATOM 511 OG SER A 32 -7.689 -8.991 -8.764 1.00 0.00 O ATOM 0 H SER A 32 -6.118 -7.166 -6.884 1.00 0.00 H new ATOM 0 HA SER A 32 -8.836 -7.197 -7.542 1.00 0.00 H new ATOM 0 HB2 SER A 32 -6.698 -9.237 -6.966 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.357 -9.800 -6.982 1.00 0.00 H new ATOM 0 HG SER A 32 -7.389 -9.860 -9.103 1.00 0.00 H new ATOM 517 N GLN A 33 -10.193 -8.167 -5.598 1.00 0.00 N ATOM 518 CA GLN A 33 -11.011 -8.380 -4.407 1.00 0.00 C ATOM 519 C GLN A 33 -11.221 -9.872 -4.157 1.00 0.00 C ATOM 520 O GLN A 33 -11.378 -10.306 -3.015 1.00 0.00 O ATOM 521 CB GLN A 33 -12.375 -7.705 -4.572 1.00 0.00 C ATOM 522 CG GLN A 33 -12.312 -6.284 -4.008 1.00 0.00 C ATOM 523 CD GLN A 33 -13.570 -5.520 -4.412 1.00 0.00 C ATOM 524 OE1 GLN A 33 -14.189 -5.827 -5.431 1.00 0.00 O ATOM 525 NE2 GLN A 33 -13.987 -4.534 -3.667 1.00 0.00 N ATOM 0 H GLN A 33 -10.690 -8.276 -6.482 1.00 0.00 H new ATOM 0 HA GLN A 33 -10.487 -7.943 -3.557 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -12.654 -7.678 -5.625 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -13.142 -8.280 -4.054 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -12.226 -6.316 -2.922 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -11.426 -5.771 -4.383 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -13.474 -4.280 -2.823 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -14.826 -4.017 -3.928 1.00 0.00 H new ATOM 534 N LEU A 34 -11.224 -10.653 -5.235 1.00 0.00 N ATOM 535 CA LEU A 34 -11.418 -12.095 -5.118 1.00 0.00 C ATOM 536 C LEU A 34 -10.085 -12.790 -4.838 1.00 0.00 C ATOM 537 O LEU A 34 -9.638 -13.652 -5.596 1.00 0.00 O ATOM 538 CB LEU A 34 -12.031 -12.662 -6.405 1.00 0.00 C ATOM 539 CG LEU A 34 -13.406 -12.100 -6.793 1.00 0.00 C ATOM 540 CD1 LEU A 34 -14.344 -12.129 -5.583 1.00 0.00 C ATOM 541 CD2 LEU A 34 -13.252 -10.658 -7.282 1.00 0.00 C ATOM 0 H LEU A 34 -11.096 -10.316 -6.189 1.00 0.00 H new ATOM 0 HA LEU A 34 -12.100 -12.280 -4.288 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -11.339 -12.478 -7.227 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -12.118 -13.743 -6.298 1.00 0.00 H new ATOM 0 HG LEU A 34 -13.828 -12.713 -7.589 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -15.317 -11.729 -5.867 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -14.461 -13.156 -5.238 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -13.922 -11.523 -4.781 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -14.229 -10.261 -7.557 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -12.823 -10.048 -6.487 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -12.594 -10.637 -8.151 1.00 0.00 H new ATOM 553 N CYS A 35 -9.455 -12.402 -3.733 1.00 0.00 N ATOM 554 CA CYS A 35 -8.172 -12.990 -3.352 1.00 0.00 C ATOM 555 C CYS A 35 -8.231 -13.498 -1.916 1.00 0.00 C ATOM 556 O CYS A 35 -9.231 -13.322 -1.221 1.00 0.00 O ATOM 557 CB CYS A 35 -7.043 -11.959 -3.464 1.00 0.00 C ATOM 558 SG CYS A 35 -7.073 -11.185 -5.103 1.00 0.00 S ATOM 0 H CYS A 35 -9.806 -11.691 -3.091 1.00 0.00 H new ATOM 0 HA CYS A 35 -7.971 -13.818 -4.032 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.155 -11.199 -2.691 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.080 -12.442 -3.298 1.00 0.00 H new ATOM 563 N SER A 36 -7.146 -14.130 -1.477 1.00 0.00 N ATOM 564 CA SER A 36 -7.084 -14.658 -0.117 1.00 0.00 C ATOM 565 C SER A 36 -6.977 -13.517 0.888 1.00 0.00 C ATOM 566 O SER A 36 -7.621 -13.529 1.937 1.00 0.00 O ATOM 567 CB SER A 36 -5.875 -15.581 0.046 1.00 0.00 C ATOM 568 OG SER A 36 -4.789 -15.070 -0.714 1.00 0.00 O ATOM 0 H SER A 36 -6.307 -14.288 -2.035 1.00 0.00 H new ATOM 0 HA SER A 36 -7.997 -15.224 0.068 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.596 -15.652 1.097 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.125 -16.589 -0.287 1.00 0.00 H new ATOM 0 HG SER A 36 -4.012 -15.658 -0.610 1.00 0.00 H new ATOM 574 N LYS A 37 -6.158 -12.529 0.547 1.00 0.00 N ATOM 575 CA LYS A 37 -5.965 -11.372 1.417 1.00 0.00 C ATOM 576 C LYS A 37 -5.829 -10.096 0.574 1.00 0.00 C ATOM 577 O LYS A 37 -4.727 -9.572 0.404 1.00 0.00 O ATOM 578 CB LYS A 37 -4.710 -11.549 2.277 1.00 0.00 C ATOM 579 CG LYS A 37 -5.043 -12.403 3.502 1.00 0.00 C ATOM 580 CD LYS A 37 -5.373 -11.493 4.687 1.00 0.00 C ATOM 581 CE LYS A 37 -4.111 -11.260 5.519 1.00 0.00 C ATOM 582 NZ LYS A 37 -4.309 -10.074 6.401 1.00 0.00 N ATOM 0 H LYS A 37 -5.620 -12.504 -0.319 1.00 0.00 H new ATOM 0 HA LYS A 37 -6.834 -11.286 2.070 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -3.921 -12.024 1.694 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -4.332 -10.576 2.591 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -5.889 -13.055 3.284 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -4.199 -13.047 3.749 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -5.767 -10.541 4.330 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -6.149 -11.948 5.303 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -3.892 -12.142 6.121 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -3.255 -11.100 4.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -3.737 -10.183 7.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -4.015 -9.213 5.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -5.313 -9.997 6.660 1.00 0.00 H new ATOM 596 N PRO A 38 -6.944 -9.582 0.026 1.00 0.00 N ATOM 597 CA PRO A 38 -6.912 -8.367 -0.806 1.00 0.00 C ATOM 598 C PRO A 38 -6.910 -7.081 0.019 1.00 0.00 C ATOM 599 O PRO A 38 -7.286 -7.076 1.192 1.00 0.00 O ATOM 600 CB PRO A 38 -8.202 -8.489 -1.608 1.00 0.00 C ATOM 601 CG PRO A 38 -9.146 -9.379 -0.805 1.00 0.00 C ATOM 602 CD PRO A 38 -8.294 -10.169 0.194 1.00 0.00 C ATOM 0 HA PRO A 38 -6.007 -8.301 -1.410 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -8.646 -7.508 -1.775 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -8.006 -8.921 -2.589 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -9.890 -8.777 -0.283 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -9.690 -10.055 -1.465 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -8.659 -10.053 1.214 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -8.299 -11.236 -0.028 1.00 0.00 H new ATOM 610 N GLY A 39 -6.481 -5.994 -0.613 1.00 0.00 N ATOM 611 CA GLY A 39 -6.428 -4.698 0.059 1.00 0.00 C ATOM 612 C GLY A 39 -6.081 -3.596 -0.937 1.00 0.00 C ATOM 613 O GLY A 39 -6.783 -3.392 -1.927 1.00 0.00 O ATOM 0 H GLY A 39 -6.167 -5.982 -1.583 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -7.389 -4.484 0.527 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.684 -4.724 0.855 1.00 0.00 H new ATOM 617 N VAL A 40 -4.987 -2.891 -0.666 1.00 0.00 N ATOM 618 CA VAL A 40 -4.551 -1.814 -1.550 1.00 0.00 C ATOM 619 C VAL A 40 -3.038 -1.649 -1.484 1.00 0.00 C ATOM 620 O VAL A 40 -2.437 -1.709 -0.411 1.00 0.00 O ATOM 621 CB VAL A 40 -5.213 -0.487 -1.159 1.00 0.00 C ATOM 622 CG1 VAL A 40 -4.884 0.581 -2.197 1.00 0.00 C ATOM 623 CG2 VAL A 40 -6.728 -0.673 -1.091 1.00 0.00 C ATOM 0 H VAL A 40 -4.392 -3.043 0.148 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.846 -2.079 -2.565 1.00 0.00 H new ATOM 0 HB VAL A 40 -4.837 -0.174 -0.185 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -5.357 1.521 -1.914 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -3.804 0.719 -2.248 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -5.256 0.267 -3.172 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -7.198 0.270 -0.813 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -7.100 -0.991 -2.065 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -6.968 -1.432 -0.346 1.00 0.00 H new ATOM 633 N ILE A 41 -2.430 -1.428 -2.647 1.00 0.00 N ATOM 634 CA ILE A 41 -0.987 -1.242 -2.713 1.00 0.00 C ATOM 635 C ILE A 41 -0.669 0.251 -2.794 1.00 0.00 C ATOM 636 O ILE A 41 -1.046 0.934 -3.745 1.00 0.00 O ATOM 637 CB ILE A 41 -0.404 -2.018 -3.924 1.00 0.00 C ATOM 638 CG1 ILE A 41 -0.044 -3.438 -3.463 1.00 0.00 C ATOM 639 CG2 ILE A 41 0.856 -1.344 -4.511 1.00 0.00 C ATOM 640 CD1 ILE A 41 1.086 -3.401 -2.427 1.00 0.00 C ATOM 0 H ILE A 41 -2.909 -1.374 -3.546 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.521 -1.641 -1.812 1.00 0.00 H new ATOM 0 HB ILE A 41 -1.160 -2.031 -4.709 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -0.922 -3.920 -3.034 1.00 0.00 H new ATOM 0 HG13 ILE A 41 0.261 -4.038 -4.320 1.00 0.00 H new ATOM 0 HG21 ILE A 41 1.222 -1.929 -5.355 1.00 0.00 H new ATOM 0 HG22 ILE A 41 0.607 -0.338 -4.847 1.00 0.00 H new ATOM 0 HG23 ILE A 41 1.630 -1.289 -3.745 1.00 0.00 H new ATOM 0 HD11 ILE A 41 1.326 -4.417 -2.114 1.00 0.00 H new ATOM 0 HD12 ILE A 41 1.969 -2.940 -2.868 1.00 0.00 H new ATOM 0 HD13 ILE A 41 0.767 -2.820 -1.562 1.00 0.00 H new ATOM 652 N PHE A 42 0.045 0.737 -1.787 1.00 0.00 N ATOM 653 CA PHE A 42 0.427 2.140 -1.757 1.00 0.00 C ATOM 654 C PHE A 42 1.682 2.343 -2.595 1.00 0.00 C ATOM 655 O PHE A 42 2.644 1.580 -2.488 1.00 0.00 O ATOM 656 CB PHE A 42 0.721 2.592 -0.324 1.00 0.00 C ATOM 657 CG PHE A 42 -0.562 2.985 0.367 1.00 0.00 C ATOM 658 CD1 PHE A 42 -1.387 2.000 0.924 1.00 0.00 C ATOM 659 CD2 PHE A 42 -0.921 4.333 0.457 1.00 0.00 C ATOM 660 CE1 PHE A 42 -2.572 2.367 1.574 1.00 0.00 C ATOM 661 CE2 PHE A 42 -2.107 4.700 1.104 1.00 0.00 C ATOM 662 CZ PHE A 42 -2.931 3.717 1.662 1.00 0.00 C ATOM 0 H PHE A 42 0.367 0.188 -0.990 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.399 2.728 -2.157 1.00 0.00 H new ATOM 0 HB2 PHE A 42 1.209 1.788 0.227 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.411 3.436 -0.334 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -1.110 0.959 0.852 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -0.283 5.091 0.027 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -3.208 1.609 2.007 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.386 5.741 1.172 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.846 4.000 2.162 1.00 0.00 H new ATOM 672 N LEU A 43 1.663 3.374 -3.430 1.00 0.00 N ATOM 673 CA LEU A 43 2.808 3.670 -4.284 1.00 0.00 C ATOM 674 C LEU A 43 3.562 4.879 -3.746 1.00 0.00 C ATOM 675 O LEU A 43 3.150 6.022 -3.947 1.00 0.00 O ATOM 676 CB LEU A 43 2.343 3.954 -5.719 1.00 0.00 C ATOM 677 CG LEU A 43 2.540 2.804 -6.709 1.00 0.00 C ATOM 678 CD1 LEU A 43 1.887 1.534 -6.162 1.00 0.00 C ATOM 679 CD2 LEU A 43 1.892 3.171 -8.045 1.00 0.00 C ATOM 0 H LEU A 43 0.876 4.014 -3.535 1.00 0.00 H new ATOM 0 HA LEU A 43 3.470 2.804 -4.288 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.285 4.215 -5.696 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.878 4.828 -6.091 1.00 0.00 H new ATOM 0 HG LEU A 43 3.606 2.629 -6.852 1.00 0.00 H new ATOM 0 HD11 LEU A 43 2.030 0.718 -6.870 1.00 0.00 H new ATOM 0 HD12 LEU A 43 2.345 1.271 -5.208 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.821 1.707 -6.017 1.00 0.00 H new ATOM 0 HD21 LEU A 43 2.030 2.354 -8.753 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.826 3.346 -7.897 1.00 0.00 H new ATOM 0 HD23 LEU A 43 2.357 4.075 -8.439 1.00 0.00 H new ATOM 691 N THR A 44 4.673 4.621 -3.063 1.00 0.00 N ATOM 692 CA THR A 44 5.469 5.708 -2.513 1.00 0.00 C ATOM 693 C THR A 44 6.056 6.546 -3.643 1.00 0.00 C ATOM 694 O THR A 44 6.032 6.143 -4.806 1.00 0.00 O ATOM 695 CB THR A 44 6.603 5.148 -1.652 1.00 0.00 C ATOM 696 OG1 THR A 44 7.350 4.199 -2.405 1.00 0.00 O ATOM 697 CG2 THR A 44 6.014 4.464 -0.419 1.00 0.00 C ATOM 0 H THR A 44 5.036 3.686 -2.880 1.00 0.00 H new ATOM 0 HA THR A 44 4.825 6.334 -1.895 1.00 0.00 H new ATOM 0 HB THR A 44 7.258 5.962 -1.342 1.00 0.00 H new ATOM 0 HG1 THR A 44 7.106 4.268 -3.352 1.00 0.00 H new ATOM 0 HG21 THR A 44 6.821 4.064 0.196 1.00 0.00 H new ATOM 0 HG22 THR A 44 5.441 5.188 0.160 1.00 0.00 H new ATOM 0 HG23 THR A 44 5.359 3.651 -0.732 1.00 0.00 H new ATOM 705 N LYS A 45 6.580 7.717 -3.295 1.00 0.00 N ATOM 706 CA LYS A 45 7.169 8.605 -4.297 1.00 0.00 C ATOM 707 C LYS A 45 8.314 7.905 -5.023 1.00 0.00 C ATOM 708 O LYS A 45 8.325 7.807 -6.250 1.00 0.00 O ATOM 709 CB LYS A 45 7.701 9.879 -3.637 1.00 0.00 C ATOM 710 CG LYS A 45 6.584 10.922 -3.565 1.00 0.00 C ATOM 711 CD LYS A 45 6.729 11.740 -2.280 1.00 0.00 C ATOM 712 CE LYS A 45 7.524 13.015 -2.572 1.00 0.00 C ATOM 713 NZ LYS A 45 7.201 14.047 -1.546 1.00 0.00 N ATOM 0 H LYS A 45 6.610 8.072 -2.339 1.00 0.00 H new ATOM 0 HA LYS A 45 6.391 8.866 -5.014 1.00 0.00 H new ATOM 0 HB2 LYS A 45 8.069 9.656 -2.636 1.00 0.00 H new ATOM 0 HB3 LYS A 45 8.543 10.272 -4.207 1.00 0.00 H new ATOM 0 HG2 LYS A 45 6.629 11.579 -4.434 1.00 0.00 H new ATOM 0 HG3 LYS A 45 5.611 10.430 -3.588 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.745 11.995 -1.886 1.00 0.00 H new ATOM 0 HD3 LYS A 45 7.236 11.150 -1.516 1.00 0.00 H new ATOM 0 HE2 LYS A 45 8.593 12.800 -2.564 1.00 0.00 H new ATOM 0 HE3 LYS A 45 7.282 13.388 -3.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 7.741 14.914 -1.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 6.183 14.259 -1.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 7.453 13.689 -0.603 1.00 0.00 H new ATOM 727 N ARG A 46 9.279 7.421 -4.247 1.00 0.00 N ATOM 728 CA ARG A 46 10.432 6.729 -4.818 1.00 0.00 C ATOM 729 C ARG A 46 10.704 5.394 -4.114 1.00 0.00 C ATOM 730 O ARG A 46 11.667 4.701 -4.442 1.00 0.00 O ATOM 731 CB ARG A 46 11.676 7.603 -4.687 1.00 0.00 C ATOM 732 CG ARG A 46 12.817 6.999 -5.509 1.00 0.00 C ATOM 733 CD ARG A 46 13.780 8.106 -5.938 1.00 0.00 C ATOM 734 NE ARG A 46 14.698 7.620 -6.970 1.00 0.00 N ATOM 735 CZ ARG A 46 15.753 6.844 -6.680 1.00 0.00 C ATOM 736 NH1 ARG A 46 16.011 6.482 -5.445 1.00 0.00 N ATOM 737 NH2 ARG A 46 16.537 6.441 -7.642 1.00 0.00 N ATOM 0 H ARG A 46 9.287 7.494 -3.230 1.00 0.00 H new ATOM 0 HA ARG A 46 10.204 6.532 -5.866 1.00 0.00 H new ATOM 0 HB2 ARG A 46 11.461 8.614 -5.033 1.00 0.00 H new ATOM 0 HB3 ARG A 46 11.970 7.680 -3.640 1.00 0.00 H new ATOM 0 HG2 ARG A 46 13.347 6.250 -4.920 1.00 0.00 H new ATOM 0 HG3 ARG A 46 12.417 6.490 -6.386 1.00 0.00 H new ATOM 0 HD2 ARG A 46 13.217 8.959 -6.317 1.00 0.00 H new ATOM 0 HD3 ARG A 46 14.347 8.457 -5.076 1.00 0.00 H new ATOM 0 HE ARG A 46 14.530 7.880 -7.942 1.00 0.00 H new ATOM 0 HH11 ARG A 46 15.404 6.791 -4.686 1.00 0.00 H new ATOM 0 HH12 ARG A 46 16.818 5.891 -5.245 1.00 0.00 H new ATOM 0 HH21 ARG A 46 16.345 6.716 -8.605 1.00 0.00 H new ATOM 0 HH22 ARG A 46 17.342 5.851 -7.431 1.00 0.00 H new ATOM 751 N GLY A 47 9.865 5.037 -3.140 1.00 0.00 N ATOM 752 CA GLY A 47 10.057 3.793 -2.410 1.00 0.00 C ATOM 753 C GLY A 47 9.593 2.591 -3.224 1.00 0.00 C ATOM 754 O GLY A 47 10.175 2.255 -4.255 1.00 0.00 O ATOM 0 H GLY A 47 9.058 5.586 -2.845 1.00 0.00 H new ATOM 0 HA2 GLY A 47 11.111 3.677 -2.157 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.506 3.832 -1.470 1.00 0.00 H new ATOM 758 N ARG A 48 8.542 1.941 -2.735 1.00 0.00 N ATOM 759 CA ARG A 48 8.003 0.761 -3.408 1.00 0.00 C ATOM 760 C ARG A 48 6.514 0.587 -3.096 1.00 0.00 C ATOM 761 O ARG A 48 5.882 1.463 -2.502 1.00 0.00 O ATOM 762 CB ARG A 48 8.772 -0.490 -2.956 1.00 0.00 C ATOM 763 CG ARG A 48 9.807 -0.872 -4.018 1.00 0.00 C ATOM 764 CD ARG A 48 10.185 -2.346 -3.855 1.00 0.00 C ATOM 765 NE ARG A 48 10.504 -2.944 -5.155 1.00 0.00 N ATOM 766 CZ ARG A 48 10.623 -4.269 -5.320 1.00 0.00 C ATOM 767 NH1 ARG A 48 10.459 -5.097 -4.315 1.00 0.00 N ATOM 768 NH2 ARG A 48 10.909 -4.745 -6.500 1.00 0.00 N ATOM 0 H ARG A 48 8.049 2.207 -1.883 1.00 0.00 H new ATOM 0 HA ARG A 48 8.119 0.896 -4.483 1.00 0.00 H new ATOM 0 HB2 ARG A 48 9.267 -0.300 -2.004 1.00 0.00 H new ATOM 0 HB3 ARG A 48 8.079 -1.316 -2.796 1.00 0.00 H new ATOM 0 HG2 ARG A 48 9.402 -0.697 -5.015 1.00 0.00 H new ATOM 0 HG3 ARG A 48 10.693 -0.245 -3.919 1.00 0.00 H new ATOM 0 HD2 ARG A 48 11.042 -2.435 -3.187 1.00 0.00 H new ATOM 0 HD3 ARG A 48 9.362 -2.889 -3.391 1.00 0.00 H new ATOM 0 HE ARG A 48 10.640 -2.332 -5.960 1.00 0.00 H new ATOM 0 HH11 ARG A 48 10.237 -4.736 -3.387 1.00 0.00 H new ATOM 0 HH12 ARG A 48 10.554 -6.102 -4.461 1.00 0.00 H new ATOM 0 HH21 ARG A 48 11.040 -4.111 -7.288 1.00 0.00 H new ATOM 0 HH22 ARG A 48 11.002 -5.752 -6.635 1.00 0.00 H new ATOM 782 N GLN A 49 5.971 -0.565 -3.493 1.00 0.00 N ATOM 783 CA GLN A 49 4.567 -0.872 -3.243 1.00 0.00 C ATOM 784 C GLN A 49 4.395 -1.373 -1.810 1.00 0.00 C ATOM 785 O GLN A 49 5.336 -1.889 -1.207 1.00 0.00 O ATOM 786 CB GLN A 49 4.086 -1.952 -4.213 1.00 0.00 C ATOM 787 CG GLN A 49 3.806 -1.324 -5.579 1.00 0.00 C ATOM 788 CD GLN A 49 3.369 -2.407 -6.559 1.00 0.00 C ATOM 789 OE1 GLN A 49 2.575 -2.096 -7.547 1.00 0.00 O flip ATOM 790 NE2 GLN A 49 3.757 -3.568 -6.425 1.00 0.00 N flip ATOM 0 H GLN A 49 6.482 -1.297 -3.987 1.00 0.00 H new ATOM 0 HA GLN A 49 3.978 0.034 -3.388 1.00 0.00 H new ATOM 0 HB2 GLN A 49 4.841 -2.733 -4.308 1.00 0.00 H new ATOM 0 HB3 GLN A 49 3.184 -2.426 -3.827 1.00 0.00 H new ATOM 0 HG2 GLN A 49 3.029 -0.565 -5.489 1.00 0.00 H new ATOM 0 HG3 GLN A 49 4.700 -0.822 -5.950 1.00 0.00 H new ATOM 0 HE21 GLN A 49 4.378 -3.812 -5.653 1.00 0.00 H new ATOM 0 HE22 GLN A 49 3.458 -4.285 -7.086 1.00 0.00 H new ATOM 799 N VAL A 50 3.193 -1.203 -1.261 1.00 0.00 N ATOM 800 CA VAL A 50 2.937 -1.635 0.116 1.00 0.00 C ATOM 801 C VAL A 50 1.528 -2.200 0.278 1.00 0.00 C ATOM 802 O VAL A 50 0.541 -1.500 0.070 1.00 0.00 O ATOM 803 CB VAL A 50 3.074 -0.448 1.063 1.00 0.00 C ATOM 804 CG1 VAL A 50 2.960 -0.916 2.514 1.00 0.00 C ATOM 805 CG2 VAL A 50 4.432 0.220 0.865 1.00 0.00 C ATOM 0 H VAL A 50 2.395 -0.779 -1.735 1.00 0.00 H new ATOM 0 HA VAL A 50 3.665 -2.412 0.351 1.00 0.00 H new ATOM 0 HB VAL A 50 2.277 0.263 0.845 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.059 -0.060 3.181 1.00 0.00 H new ATOM 0 HG12 VAL A 50 1.989 -1.386 2.669 1.00 0.00 H new ATOM 0 HG13 VAL A 50 3.750 -1.636 2.727 1.00 0.00 H new ATOM 0 HG21 VAL A 50 4.523 1.067 1.545 1.00 0.00 H new ATOM 0 HG22 VAL A 50 5.225 -0.499 1.073 1.00 0.00 H new ATOM 0 HG23 VAL A 50 4.519 0.569 -0.164 1.00 0.00 H new ATOM 815 N CYS A 51 1.447 -3.461 0.693 1.00 0.00 N ATOM 816 CA CYS A 51 0.148 -4.089 0.916 1.00 0.00 C ATOM 817 C CYS A 51 -0.448 -3.569 2.219 1.00 0.00 C ATOM 818 O CYS A 51 -0.002 -3.933 3.307 1.00 0.00 O ATOM 819 CB CYS A 51 0.290 -5.611 1.009 1.00 0.00 C ATOM 820 SG CYS A 51 0.517 -6.303 -0.648 1.00 0.00 S ATOM 0 H CYS A 51 2.251 -4.060 0.879 1.00 0.00 H new ATOM 0 HA CYS A 51 -0.503 -3.844 0.077 1.00 0.00 H new ATOM 0 HB2 CYS A 51 1.140 -5.869 1.641 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -0.596 -6.041 1.475 1.00 0.00 H new ATOM 825 N ALA A 52 -1.449 -2.699 2.105 1.00 0.00 N ATOM 826 CA ALA A 52 -2.076 -2.129 3.296 1.00 0.00 C ATOM 827 C ALA A 52 -3.585 -2.339 3.278 1.00 0.00 C ATOM 828 O ALA A 52 -4.258 -2.051 2.287 1.00 0.00 O ATOM 829 CB ALA A 52 -1.789 -0.629 3.380 1.00 0.00 C ATOM 0 H ALA A 52 -1.838 -2.378 1.218 1.00 0.00 H new ATOM 0 HA ALA A 52 -1.656 -2.638 4.163 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -2.262 -0.217 4.272 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.712 -0.467 3.433 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -2.188 -0.132 2.496 1.00 0.00 H new ATOM 835 N ASP A 53 -4.109 -2.834 4.396 1.00 0.00 N ATOM 836 CA ASP A 53 -5.544 -3.070 4.515 1.00 0.00 C ATOM 837 C ASP A 53 -6.237 -1.803 5.007 1.00 0.00 C ATOM 838 O ASP A 53 -5.810 -1.185 5.982 1.00 0.00 O ATOM 839 CB ASP A 53 -5.824 -4.212 5.501 1.00 0.00 C ATOM 840 CG ASP A 53 -6.032 -5.514 4.735 1.00 0.00 C ATOM 841 OD1 ASP A 53 -6.634 -5.465 3.675 1.00 0.00 O ATOM 842 OD2 ASP A 53 -5.587 -6.541 5.219 1.00 0.00 O ATOM 0 H ASP A 53 -3.567 -3.077 5.225 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.929 -3.346 3.533 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -4.991 -4.317 6.196 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -6.709 -3.983 6.095 1.00 0.00 H new ATOM 847 N LYS A 54 -7.310 -1.421 4.321 1.00 0.00 N ATOM 848 CA LYS A 54 -8.057 -0.220 4.695 1.00 0.00 C ATOM 849 C LYS A 54 -8.567 -0.318 6.134 1.00 0.00 C ATOM 850 O LYS A 54 -8.790 0.696 6.795 1.00 0.00 O ATOM 851 CB LYS A 54 -9.248 -0.018 3.757 1.00 0.00 C ATOM 852 CG LYS A 54 -9.879 1.352 4.018 1.00 0.00 C ATOM 853 CD LYS A 54 -11.242 1.427 3.328 1.00 0.00 C ATOM 854 CE LYS A 54 -11.672 2.889 3.203 1.00 0.00 C ATOM 855 NZ LYS A 54 -11.633 3.535 4.546 1.00 0.00 N ATOM 0 H LYS A 54 -7.681 -1.918 3.511 1.00 0.00 H new ATOM 0 HA LYS A 54 -7.379 0.629 4.614 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -8.923 -0.088 2.719 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -9.985 -0.805 3.914 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -9.993 1.513 5.090 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -9.227 2.141 3.645 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -11.187 0.968 2.341 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -11.982 0.867 3.900 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -11.011 3.416 2.515 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -12.678 2.949 2.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -12.426 4.202 4.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -11.711 2.806 5.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -10.735 4.048 4.659 1.00 0.00 H new ATOM 869 N SER A 55 -8.750 -1.550 6.613 1.00 0.00 N ATOM 870 CA SER A 55 -9.233 -1.765 7.978 1.00 0.00 C ATOM 871 C SER A 55 -8.317 -1.084 8.997 1.00 0.00 C ATOM 872 O SER A 55 -8.753 -0.700 10.082 1.00 0.00 O ATOM 873 CB SER A 55 -9.303 -3.263 8.285 1.00 0.00 C ATOM 874 OG SER A 55 -10.628 -3.725 8.056 1.00 0.00 O ATOM 0 H SER A 55 -8.574 -2.404 6.084 1.00 0.00 H new ATOM 0 HA SER A 55 -10.229 -1.329 8.052 1.00 0.00 H new ATOM 0 HB2 SER A 55 -8.601 -3.809 7.655 1.00 0.00 H new ATOM 0 HB3 SER A 55 -9.014 -3.448 9.319 1.00 0.00 H new ATOM 0 HG SER A 55 -10.678 -4.684 8.250 1.00 0.00 H new ATOM 880 N LYS A 56 -7.043 -0.938 8.635 1.00 0.00 N ATOM 881 CA LYS A 56 -6.075 -0.300 9.525 1.00 0.00 C ATOM 882 C LYS A 56 -6.498 1.135 9.832 1.00 0.00 C ATOM 883 O LYS A 56 -7.579 1.576 9.441 1.00 0.00 O ATOM 884 CB LYS A 56 -4.687 -0.284 8.882 1.00 0.00 C ATOM 885 CG LYS A 56 -4.273 -1.713 8.522 1.00 0.00 C ATOM 886 CD LYS A 56 -3.455 -2.312 9.667 1.00 0.00 C ATOM 887 CE LYS A 56 -3.618 -3.833 9.670 1.00 0.00 C ATOM 888 NZ LYS A 56 -3.149 -4.381 10.974 1.00 0.00 N ATOM 0 H LYS A 56 -6.661 -1.249 7.742 1.00 0.00 H new ATOM 0 HA LYS A 56 -6.039 -0.874 10.451 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -4.696 0.339 7.988 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -3.962 0.154 9.568 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -5.157 -2.323 8.335 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -3.686 -1.712 7.603 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -2.403 -2.049 9.553 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -3.786 -1.898 10.620 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -4.663 -4.098 9.507 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -3.047 -4.272 8.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -3.260 -5.415 10.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -2.147 -4.140 11.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -3.713 -3.971 11.746 1.00 0.00 H new ATOM 902 N ASP A 57 -5.633 1.858 10.540 1.00 0.00 N ATOM 903 CA ASP A 57 -5.928 3.243 10.897 1.00 0.00 C ATOM 904 C ASP A 57 -5.077 4.203 10.075 1.00 0.00 C ATOM 905 O ASP A 57 -5.595 5.100 9.409 1.00 0.00 O ATOM 906 CB ASP A 57 -5.654 3.481 12.383 1.00 0.00 C ATOM 907 CG ASP A 57 -6.762 2.845 13.215 1.00 0.00 C ATOM 908 OD1 ASP A 57 -7.053 1.682 12.987 1.00 0.00 O ATOM 909 OD2 ASP A 57 -7.303 3.530 14.068 1.00 0.00 O ATOM 0 H ASP A 57 -4.733 1.513 10.874 1.00 0.00 H new ATOM 0 HA ASP A 57 -6.982 3.426 10.687 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -4.689 3.055 12.658 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -5.601 4.550 12.587 1.00 0.00 H new ATOM 914 N TRP A 58 -3.762 4.010 10.130 1.00 0.00 N ATOM 915 CA TRP A 58 -2.845 4.874 9.388 1.00 0.00 C ATOM 916 C TRP A 58 -3.119 4.790 7.888 1.00 0.00 C ATOM 917 O TRP A 58 -2.896 5.750 7.150 1.00 0.00 O ATOM 918 CB TRP A 58 -1.385 4.498 9.664 1.00 0.00 C ATOM 919 CG TRP A 58 -1.129 3.064 9.314 1.00 0.00 C ATOM 920 CD1 TRP A 58 -1.346 2.011 10.137 1.00 0.00 C ATOM 921 CD2 TRP A 58 -0.593 2.510 8.077 1.00 0.00 C ATOM 922 NE1 TRP A 58 -0.977 0.849 9.484 1.00 0.00 N ATOM 923 CE2 TRP A 58 -0.508 1.104 8.209 1.00 0.00 C ATOM 924 CE3 TRP A 58 -0.176 3.087 6.865 1.00 0.00 C ATOM 925 CZ2 TRP A 58 -0.024 0.299 7.173 1.00 0.00 C ATOM 926 CZ3 TRP A 58 0.311 2.282 5.822 1.00 0.00 C ATOM 927 CH2 TRP A 58 0.386 0.891 5.976 1.00 0.00 C ATOM 0 H TRP A 58 -3.311 3.274 10.673 1.00 0.00 H new ATOM 0 HA TRP A 58 -3.013 5.897 9.726 1.00 0.00 H new ATOM 0 HB2 TRP A 58 -0.723 5.142 9.085 1.00 0.00 H new ATOM 0 HB3 TRP A 58 -1.154 4.667 10.716 1.00 0.00 H new ATOM 0 HD1 TRP A 58 -1.743 2.069 11.140 1.00 0.00 H new ATOM 0 HE1 TRP A 58 -1.043 -0.083 9.893 1.00 0.00 H new ATOM 0 HE3 TRP A 58 -0.230 4.158 6.735 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 0.032 -0.772 7.297 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 0.629 2.738 4.896 1.00 0.00 H new ATOM 0 HH2 TRP A 58 0.760 0.277 5.170 1.00 0.00 H new ATOM 938 N VAL A 59 -3.615 3.638 7.445 1.00 0.00 N ATOM 939 CA VAL A 59 -3.926 3.452 6.032 1.00 0.00 C ATOM 940 C VAL A 59 -5.169 4.255 5.659 1.00 0.00 C ATOM 941 O VAL A 59 -5.294 4.751 4.540 1.00 0.00 O ATOM 942 CB VAL A 59 -4.167 1.972 5.728 1.00 0.00 C ATOM 943 CG1 VAL A 59 -4.353 1.775 4.220 1.00 0.00 C ATOM 944 CG2 VAL A 59 -2.960 1.160 6.202 1.00 0.00 C ATOM 0 H VAL A 59 -3.808 2.829 8.036 1.00 0.00 H new ATOM 0 HA VAL A 59 -3.078 3.803 5.444 1.00 0.00 H new ATOM 0 HB VAL A 59 -5.065 1.637 6.246 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -4.524 0.719 4.009 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -5.210 2.357 3.880 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.457 2.109 3.696 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -3.125 0.104 5.988 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -2.065 1.500 5.681 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -2.828 1.297 7.275 1.00 0.00 H new ATOM 954 N LYS A 60 -6.086 4.377 6.615 1.00 0.00 N ATOM 955 CA LYS A 60 -7.320 5.121 6.388 1.00 0.00 C ATOM 956 C LYS A 60 -7.021 6.601 6.166 1.00 0.00 C ATOM 957 O LYS A 60 -7.560 7.229 5.255 1.00 0.00 O ATOM 958 CB LYS A 60 -8.256 4.977 7.589 1.00 0.00 C ATOM 959 CG LYS A 60 -9.676 5.379 7.183 1.00 0.00 C ATOM 960 CD LYS A 60 -10.484 5.731 8.434 1.00 0.00 C ATOM 961 CE LYS A 60 -11.480 6.842 8.102 1.00 0.00 C ATOM 962 NZ LYS A 60 -12.453 6.988 9.223 1.00 0.00 N ATOM 0 H LYS A 60 -5.999 3.973 7.548 1.00 0.00 H new ATOM 0 HA LYS A 60 -7.800 4.712 5.499 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -8.247 3.948 7.949 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -7.910 5.605 8.410 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -9.644 6.232 6.506 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -10.157 4.562 6.644 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -11.013 4.850 8.798 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -9.816 6.054 9.233 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -10.952 7.782 7.940 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -12.007 6.608 7.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -13.131 7.744 8.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -12.965 6.093 9.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -11.943 7.230 10.096 1.00 0.00 H new ATOM 976 N LYS A 61 -6.155 7.152 7.013 1.00 0.00 N ATOM 977 CA LYS A 61 -5.790 8.564 6.907 1.00 0.00 C ATOM 978 C LYS A 61 -5.161 8.857 5.549 1.00 0.00 C ATOM 979 O LYS A 61 -5.475 9.861 4.908 1.00 0.00 O ATOM 980 CB LYS A 61 -4.799 8.947 8.008 1.00 0.00 C ATOM 981 CG LYS A 61 -5.425 8.671 9.376 1.00 0.00 C ATOM 982 CD LYS A 61 -4.617 9.388 10.461 1.00 0.00 C ATOM 983 CE LYS A 61 -5.372 9.317 11.790 1.00 0.00 C ATOM 984 NZ LYS A 61 -6.335 10.451 11.876 1.00 0.00 N ATOM 0 H LYS A 61 -5.697 6.649 7.773 1.00 0.00 H new ATOM 0 HA LYS A 61 -6.701 9.152 7.018 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -3.877 8.377 7.896 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -4.534 10.001 7.923 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -6.459 9.015 9.391 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -5.443 7.599 9.570 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -3.635 8.926 10.563 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -4.452 10.428 10.179 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -5.903 8.368 11.868 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -4.669 9.359 12.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -6.848 10.403 12.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -5.817 11.351 11.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -7.013 10.391 11.089 1.00 0.00 H new ATOM 998 N LEU A 62 -4.274 7.967 5.111 1.00 0.00 N ATOM 999 CA LEU A 62 -3.612 8.139 3.820 1.00 0.00 C ATOM 1000 C LEU A 62 -4.641 8.146 2.699 1.00 0.00 C ATOM 1001 O LEU A 62 -4.576 8.957 1.778 1.00 0.00 O ATOM 1002 CB LEU A 62 -2.627 7.004 3.564 1.00 0.00 C ATOM 1003 CG LEU A 62 -1.463 6.913 4.551 1.00 0.00 C ATOM 1004 CD1 LEU A 62 -1.027 5.454 4.687 1.00 0.00 C ATOM 1005 CD2 LEU A 62 -0.290 7.751 4.035 1.00 0.00 C ATOM 0 H LEU A 62 -3.999 7.129 5.623 1.00 0.00 H new ATOM 0 HA LEU A 62 -3.077 9.088 3.843 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.173 6.061 3.583 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -2.221 7.117 2.559 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.778 7.291 5.523 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -0.197 5.386 5.390 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.862 4.857 5.053 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.710 5.077 3.715 1.00 0.00 H new ATOM 0 HD21 LEU A 62 0.540 7.687 4.738 1.00 0.00 H new ATOM 0 HD22 LEU A 62 0.027 7.373 3.063 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -0.602 8.791 3.936 1.00 0.00 H new ATOM 1017 N MET A 63 -5.596 7.225 2.795 1.00 0.00 N ATOM 1018 CA MET A 63 -6.657 7.113 1.789 1.00 0.00 C ATOM 1019 C MET A 63 -7.342 8.460 1.572 1.00 0.00 C ATOM 1020 O MET A 63 -7.706 8.818 0.452 1.00 0.00 O ATOM 1021 CB MET A 63 -7.704 6.089 2.228 1.00 0.00 C ATOM 1022 CG MET A 63 -7.174 4.675 1.973 1.00 0.00 C ATOM 1023 SD MET A 63 -8.537 3.585 1.490 1.00 0.00 S ATOM 1024 CE MET A 63 -7.770 2.923 -0.007 1.00 0.00 C ATOM 0 H MET A 63 -5.660 6.547 3.554 1.00 0.00 H new ATOM 0 HA MET A 63 -6.197 6.789 0.856 1.00 0.00 H new ATOM 0 HB2 MET A 63 -7.933 6.218 3.286 1.00 0.00 H new ATOM 0 HB3 MET A 63 -8.633 6.245 1.680 1.00 0.00 H new ATOM 0 HG2 MET A 63 -6.418 4.696 1.188 1.00 0.00 H new ATOM 0 HG3 MET A 63 -6.690 4.291 2.871 1.00 0.00 H new ATOM 0 HE1 MET A 63 -8.540 2.509 -0.658 1.00 0.00 H new ATOM 0 HE2 MET A 63 -7.244 3.722 -0.530 1.00 0.00 H new ATOM 0 HE3 MET A 63 -7.062 2.139 0.263 1.00 0.00 H new ATOM 1034 N GLN A 64 -7.505 9.205 2.660 1.00 0.00 N ATOM 1035 CA GLN A 64 -8.138 10.518 2.586 1.00 0.00 C ATOM 1036 C GLN A 64 -7.120 11.573 2.156 1.00 0.00 C ATOM 1037 O GLN A 64 -7.461 12.555 1.497 1.00 0.00 O ATOM 1038 CB GLN A 64 -8.720 10.912 3.944 1.00 0.00 C ATOM 1039 CG GLN A 64 -9.956 10.059 4.237 1.00 0.00 C ATOM 1040 CD GLN A 64 -10.468 10.368 5.639 1.00 0.00 C ATOM 1041 OE1 GLN A 64 -11.389 11.167 5.809 1.00 0.00 O ATOM 1042 NE2 GLN A 64 -9.922 9.775 6.665 1.00 0.00 N ATOM 0 H GLN A 64 -7.211 8.926 3.596 1.00 0.00 H new ATOM 0 HA GLN A 64 -8.942 10.464 1.852 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -7.974 10.771 4.726 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -8.986 11.969 3.945 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -10.734 10.263 3.501 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -9.708 9.001 4.154 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -9.159 9.113 6.525 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -10.258 9.974 7.607 1.00 0.00 H new ATOM 1051 N GLN A 65 -5.863 11.358 2.541 1.00 0.00 N ATOM 1052 CA GLN A 65 -4.796 12.292 2.197 1.00 0.00 C ATOM 1053 C GLN A 65 -4.466 12.213 0.709 1.00 0.00 C ATOM 1054 O GLN A 65 -4.315 13.234 0.036 1.00 0.00 O ATOM 1055 CB GLN A 65 -3.534 11.976 3.004 1.00 0.00 C ATOM 1056 CG GLN A 65 -3.594 12.700 4.351 1.00 0.00 C ATOM 1057 CD GLN A 65 -2.196 13.175 4.739 1.00 0.00 C ATOM 1058 OE1 GLN A 65 -1.373 12.388 5.205 1.00 0.00 O ATOM 1059 NE2 GLN A 65 -1.878 14.429 4.574 1.00 0.00 N ATOM 0 H GLN A 65 -5.561 10.551 3.087 1.00 0.00 H new ATOM 0 HA GLN A 65 -5.142 13.298 2.434 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.450 10.901 3.161 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -2.648 12.288 2.451 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -4.274 13.550 4.289 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -3.988 12.032 5.117 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -2.560 15.082 4.188 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -0.947 14.757 4.831 1.00 0.00 H new ATOM 1068 N LEU A 66 -4.359 10.990 0.204 1.00 0.00 N ATOM 1069 CA LEU A 66 -4.048 10.779 -1.206 1.00 0.00 C ATOM 1070 C LEU A 66 -5.333 10.498 -1.988 1.00 0.00 C ATOM 1071 O LEU A 66 -6.277 9.922 -1.445 1.00 0.00 O ATOM 1072 CB LEU A 66 -3.093 9.597 -1.373 1.00 0.00 C ATOM 1073 CG LEU A 66 -1.971 9.518 -0.335 1.00 0.00 C ATOM 1074 CD1 LEU A 66 -1.039 8.354 -0.677 1.00 0.00 C ATOM 1075 CD2 LEU A 66 -1.177 10.826 -0.345 1.00 0.00 C ATOM 0 H LEU A 66 -4.482 10.134 0.745 1.00 0.00 H new ATOM 0 HA LEU A 66 -3.572 11.681 -1.590 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -3.671 8.674 -1.331 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -2.646 9.649 -2.366 1.00 0.00 H new ATOM 0 HG LEU A 66 -2.401 9.359 0.654 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -0.240 8.298 0.062 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -1.604 7.422 -0.672 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -0.608 8.511 -1.666 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -0.377 10.772 0.394 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -0.747 10.983 -1.334 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -1.840 11.656 -0.102 1.00 0.00 H new ATOM 1087 N PRO A 67 -5.396 10.892 -3.270 1.00 0.00 N ATOM 1088 CA PRO A 67 -6.596 10.656 -4.088 1.00 0.00 C ATOM 1089 C PRO A 67 -6.666 9.219 -4.611 1.00 0.00 C ATOM 1090 O PRO A 67 -7.379 8.387 -4.054 1.00 0.00 O ATOM 1091 CB PRO A 67 -6.428 11.670 -5.217 1.00 0.00 C ATOM 1092 CG PRO A 67 -4.941 11.987 -5.316 1.00 0.00 C ATOM 1093 CD PRO A 67 -4.297 11.586 -3.983 1.00 0.00 C ATOM 0 HA PRO A 67 -7.526 10.777 -3.533 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -6.799 11.264 -6.158 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -7.002 12.574 -5.012 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -4.486 11.440 -6.142 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -4.787 13.048 -5.513 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.438 10.932 -4.132 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -3.944 12.456 -3.429 1.00 0.00 H new ATOM 1101 N VAL A 68 -5.912 8.932 -5.681 1.00 0.00 N ATOM 1102 CA VAL A 68 -5.879 7.589 -6.277 1.00 0.00 C ATOM 1103 C VAL A 68 -5.151 7.662 -7.627 1.00 0.00 C ATOM 1104 O VAL A 68 -5.084 8.717 -8.257 1.00 0.00 O ATOM 1105 CB VAL A 68 -7.331 7.008 -6.420 1.00 0.00 C ATOM 1106 CG1 VAL A 68 -7.576 6.317 -7.774 1.00 0.00 C ATOM 1107 CG2 VAL A 68 -7.574 5.983 -5.302 1.00 0.00 C ATOM 0 H VAL A 68 -5.316 9.613 -6.152 1.00 0.00 H new ATOM 0 HA VAL A 68 -5.333 6.907 -5.625 1.00 0.00 H new ATOM 0 HB VAL A 68 -8.018 7.852 -6.352 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -8.597 5.937 -7.809 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -7.428 7.035 -8.581 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -6.877 5.489 -7.892 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -8.581 5.575 -5.395 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -6.846 5.176 -5.384 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -7.468 6.470 -4.333 1.00 0.00 H new ATOM 1117 N THR A 69 -4.611 6.525 -8.057 1.00 0.00 N ATOM 1118 CA THR A 69 -3.892 6.466 -9.326 1.00 0.00 C ATOM 1119 C THR A 69 -4.856 6.668 -10.491 1.00 0.00 C ATOM 1120 O THR A 69 -6.074 6.593 -10.330 1.00 0.00 O ATOM 1121 CB THR A 69 -3.195 5.112 -9.485 1.00 0.00 C ATOM 1122 OG1 THR A 69 -3.943 4.115 -8.802 1.00 0.00 O ATOM 1123 CG2 THR A 69 -1.786 5.190 -8.896 1.00 0.00 C ATOM 0 H THR A 69 -4.657 5.640 -7.551 1.00 0.00 H new ATOM 0 HA THR A 69 -3.145 7.260 -9.328 1.00 0.00 H new ATOM 0 HB THR A 69 -3.129 4.857 -10.543 1.00 0.00 H new ATOM 0 HG1 THR A 69 -4.094 3.353 -9.399 1.00 0.00 H new ATOM 0 HG21 THR A 69 -1.290 4.226 -9.009 1.00 0.00 H new ATOM 0 HG22 THR A 69 -1.214 5.956 -9.420 1.00 0.00 H new ATOM 0 HG23 THR A 69 -1.848 5.444 -7.838 1.00 0.00 H new