USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 177 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 15 CYS SG : rot 110:sc= -1.81 USER MOD Set 1.2: A 18 CYS SG : rot -47:sc= 0.344 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.721 K(o=-2.3,f=-7.5!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.112 K(o=-2.3,f=-6.4) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0233) USER MOD Single : A 27 GLN : amide:sc= -0.141 X(o=-0.14,f=-0.14) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.68 X(o=-0.68,f=-0.73) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot -50:sc= 0.781 USER MOD ----------------------------------------------------------------- ATOM 130 N TYR A 13 3.208 -6.506 0.405 1.00 0.00 N ATOM 131 CA TYR A 13 2.396 -5.587 1.193 1.00 0.00 C ATOM 132 C TYR A 13 3.244 -4.870 2.239 1.00 0.00 C ATOM 133 O TYR A 13 3.331 -5.303 3.387 1.00 0.00 O ATOM 134 CB TYR A 13 1.254 -6.341 1.877 1.00 0.00 C ATOM 135 CG TYR A 13 0.571 -7.349 0.981 1.00 0.00 C ATOM 136 CD1 TYR A 13 0.055 -6.974 -0.253 1.00 0.00 C ATOM 137 CD2 TYR A 13 0.445 -8.678 1.367 1.00 0.00 C ATOM 138 CE1 TYR A 13 -0.570 -7.892 -1.075 1.00 0.00 C ATOM 139 CE2 TYR A 13 -0.177 -9.603 0.551 1.00 0.00 C ATOM 140 CZ TYR A 13 -0.684 -9.205 -0.668 1.00 0.00 C ATOM 141 OH TYR A 13 -1.304 -10.122 -1.485 1.00 0.00 O ATOM 0 HA TYR A 13 1.978 -4.841 0.517 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.644 -6.854 2.756 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.515 -5.622 2.230 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.144 -5.947 -0.575 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.840 -8.993 2.321 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.967 -7.583 -2.031 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.266 -10.632 0.866 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.300 -11.001 -1.052 1.00 0.00 H new ATOM 151 N GLU A 14 3.868 -3.768 1.831 1.00 0.00 N ATOM 152 CA GLU A 14 4.710 -2.990 2.732 1.00 0.00 C ATOM 153 C GLU A 14 4.272 -1.529 2.760 1.00 0.00 C ATOM 154 O GLU A 14 4.612 -0.750 1.869 1.00 0.00 O ATOM 155 CB GLU A 14 6.176 -3.086 2.306 1.00 0.00 C ATOM 156 CG GLU A 14 7.116 -2.259 3.167 1.00 0.00 C ATOM 157 CD GLU A 14 8.575 -2.597 2.928 1.00 0.00 C ATOM 158 OE1 GLU A 14 9.085 -3.528 3.585 1.00 0.00 O ATOM 159 OE2 GLU A 14 9.207 -1.928 2.083 1.00 0.00 O ATOM 0 H GLU A 14 3.806 -3.395 0.884 1.00 0.00 H new ATOM 0 HA GLU A 14 4.603 -3.403 3.735 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.488 -4.130 2.342 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.266 -2.761 1.269 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.954 -1.201 2.962 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.877 -2.421 4.218 1.00 0.00 H new ATOM 166 N CYS A 15 3.514 -1.164 3.788 1.00 0.00 N ATOM 167 CA CYS A 15 3.027 0.203 3.933 1.00 0.00 C ATOM 168 C CYS A 15 4.184 1.198 3.905 1.00 0.00 C ATOM 169 O CYS A 15 4.915 1.345 4.885 1.00 0.00 O ATOM 170 CB CYS A 15 2.244 0.351 5.239 1.00 0.00 C ATOM 171 SG CYS A 15 1.465 1.984 5.457 1.00 0.00 S ATOM 0 H CYS A 15 3.223 -1.796 4.534 1.00 0.00 H new ATOM 0 HA CYS A 15 2.365 0.418 3.094 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.471 -0.416 5.276 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.917 0.166 6.077 1.00 0.00 H new ATOM 0 HG CYS A 15 0.175 1.867 5.351 1.00 0.00 H new ATOM 176 N CYS A 16 4.343 1.879 2.775 1.00 0.00 N ATOM 177 CA CYS A 16 5.410 2.860 2.618 1.00 0.00 C ATOM 178 C CYS A 16 5.180 4.064 3.527 1.00 0.00 C ATOM 179 O CYS A 16 6.127 4.637 4.065 1.00 0.00 O ATOM 180 CB CYS A 16 5.499 3.318 1.161 1.00 0.00 C ATOM 181 SG CYS A 16 7.106 4.048 0.708 1.00 0.00 S ATOM 0 H CYS A 16 3.747 1.769 1.955 1.00 0.00 H new ATOM 0 HA CYS A 16 6.350 2.386 2.902 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.303 2.465 0.511 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.713 4.050 0.973 1.00 0.00 H new ATOM 0 HG CYS A 16 7.085 4.402 -0.543 1.00 0.00 H new ATOM 186 N GLU A 17 3.916 4.441 3.693 1.00 0.00 N ATOM 187 CA GLU A 17 3.563 5.577 4.536 1.00 0.00 C ATOM 188 C GLU A 17 4.431 5.614 5.791 1.00 0.00 C ATOM 189 O GLU A 17 5.180 6.565 6.014 1.00 0.00 O ATOM 190 CB GLU A 17 2.085 5.510 4.927 1.00 0.00 C ATOM 191 CG GLU A 17 1.137 5.663 3.750 1.00 0.00 C ATOM 192 CD GLU A 17 0.827 7.113 3.434 1.00 0.00 C ATOM 193 OE1 GLU A 17 1.776 7.922 3.364 1.00 0.00 O ATOM 194 OE2 GLU A 17 -0.365 7.440 3.258 1.00 0.00 O ATOM 0 H GLU A 17 3.120 3.977 3.255 1.00 0.00 H new ATOM 0 HA GLU A 17 3.740 6.489 3.966 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.891 4.556 5.418 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.875 6.292 5.656 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.575 5.190 2.872 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.208 5.136 3.966 1.00 0.00 H new ATOM 201 N CYS A 18 4.324 4.571 6.608 1.00 0.00 N ATOM 202 CA CYS A 18 5.097 4.483 7.841 1.00 0.00 C ATOM 203 C CYS A 18 6.210 3.446 7.712 1.00 0.00 C ATOM 204 O CYS A 18 7.333 3.667 8.162 1.00 0.00 O ATOM 205 CB CYS A 18 4.184 4.124 9.015 1.00 0.00 C ATOM 206 SG CYS A 18 3.308 2.539 8.818 1.00 0.00 S ATOM 0 H CYS A 18 3.709 3.775 6.438 1.00 0.00 H new ATOM 0 HA CYS A 18 5.551 5.456 8.027 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.780 4.087 9.927 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.450 4.919 9.147 1.00 0.00 H new ATOM 0 HG CYS A 18 2.777 2.481 7.633 1.00 0.00 H new ATOM 211 N GLY A 19 5.888 2.314 7.093 1.00 0.00 N ATOM 212 CA GLY A 19 6.870 1.261 6.916 1.00 0.00 C ATOM 213 C GLY A 19 6.496 -0.011 7.652 1.00 0.00 C ATOM 214 O GLY A 19 7.308 -0.574 8.386 1.00 0.00 O ATOM 0 H GLY A 19 4.965 2.108 6.711 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.978 1.044 5.853 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.840 1.610 7.270 1.00 0.00 H new ATOM 218 N LYS A 20 5.262 -0.464 7.458 1.00 0.00 N ATOM 219 CA LYS A 20 4.781 -1.676 8.109 1.00 0.00 C ATOM 220 C LYS A 20 4.352 -2.714 7.077 1.00 0.00 C ATOM 221 O LYS A 20 3.562 -2.422 6.179 1.00 0.00 O ATOM 222 CB LYS A 20 3.608 -1.350 9.037 1.00 0.00 C ATOM 223 CG LYS A 20 4.036 -0.812 10.391 1.00 0.00 C ATOM 224 CD LYS A 20 2.858 -0.700 11.344 1.00 0.00 C ATOM 225 CE LYS A 20 2.611 -2.008 12.080 1.00 0.00 C ATOM 226 NZ LYS A 20 3.551 -2.189 13.221 1.00 0.00 N ATOM 0 H LYS A 20 4.577 -0.009 6.855 1.00 0.00 H new ATOM 0 HA LYS A 20 5.599 -2.091 8.698 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.964 -0.617 8.551 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.011 -2.250 9.185 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.792 -1.468 10.822 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.498 0.167 10.265 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.047 0.095 12.066 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.964 -0.420 10.788 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.585 -2.030 12.448 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.718 -2.841 11.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.350 -3.092 13.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.529 -2.194 12.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.431 -1.408 13.897 1.00 0.00 H new ATOM 240 N VAL A 21 4.877 -3.928 7.211 1.00 0.00 N ATOM 241 CA VAL A 21 4.547 -5.010 6.292 1.00 0.00 C ATOM 242 C VAL A 21 3.407 -5.864 6.835 1.00 0.00 C ATOM 243 O VAL A 21 3.166 -5.902 8.042 1.00 0.00 O ATOM 244 CB VAL A 21 5.767 -5.912 6.025 1.00 0.00 C ATOM 245 CG1 VAL A 21 5.423 -6.989 5.008 1.00 0.00 C ATOM 246 CG2 VAL A 21 6.951 -5.081 5.555 1.00 0.00 C ATOM 0 H VAL A 21 5.533 -4.186 7.948 1.00 0.00 H new ATOM 0 HA VAL A 21 4.236 -4.546 5.356 1.00 0.00 H new ATOM 0 HB VAL A 21 6.045 -6.403 6.958 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.297 -7.616 4.832 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.607 -7.603 5.390 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.118 -6.521 4.072 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.804 -5.734 5.371 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.688 -4.560 4.634 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.211 -4.352 6.322 1.00 0.00 H new ATOM 256 N PHE A 22 2.708 -6.549 5.936 1.00 0.00 N ATOM 257 CA PHE A 22 1.591 -7.403 6.325 1.00 0.00 C ATOM 258 C PHE A 22 1.667 -8.753 5.618 1.00 0.00 C ATOM 259 O PHE A 22 2.569 -8.996 4.816 1.00 0.00 O ATOM 260 CB PHE A 22 0.261 -6.719 6.001 1.00 0.00 C ATOM 261 CG PHE A 22 0.000 -5.493 6.829 1.00 0.00 C ATOM 262 CD1 PHE A 22 0.826 -4.385 6.729 1.00 0.00 C ATOM 263 CD2 PHE A 22 -1.071 -5.449 7.706 1.00 0.00 C ATOM 264 CE1 PHE A 22 0.588 -3.256 7.491 1.00 0.00 C ATOM 265 CE2 PHE A 22 -1.314 -4.323 8.470 1.00 0.00 C ATOM 266 CZ PHE A 22 -0.484 -3.225 8.361 1.00 0.00 C ATOM 0 H PHE A 22 2.895 -6.530 4.933 1.00 0.00 H new ATOM 0 HA PHE A 22 1.652 -7.572 7.400 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.250 -6.444 4.946 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.551 -7.430 6.153 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.665 -4.403 6.049 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.724 -6.305 7.794 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.240 -2.399 7.406 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.152 -4.302 9.151 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.673 -2.343 8.955 1.00 0.00 H new ATOM 276 N SER A 23 0.714 -9.628 5.923 1.00 0.00 N ATOM 277 CA SER A 23 0.675 -10.956 5.321 1.00 0.00 C ATOM 278 C SER A 23 -0.278 -10.984 4.130 1.00 0.00 C ATOM 279 O SER A 23 0.072 -11.465 3.052 1.00 0.00 O ATOM 280 CB SER A 23 0.246 -11.996 6.357 1.00 0.00 C ATOM 281 OG SER A 23 1.091 -11.963 7.493 1.00 0.00 O ATOM 0 H SER A 23 -0.041 -9.442 6.583 1.00 0.00 H new ATOM 0 HA SER A 23 1.677 -11.198 4.968 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.784 -11.808 6.660 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.270 -12.990 5.911 1.00 0.00 H new ATOM 0 HG SER A 23 0.795 -12.636 8.141 1.00 0.00 H new ATOM 287 N ARG A 24 -1.484 -10.465 4.333 1.00 0.00 N ATOM 288 CA ARG A 24 -2.489 -10.431 3.277 1.00 0.00 C ATOM 289 C ARG A 24 -2.969 -9.004 3.029 1.00 0.00 C ATOM 290 O ARG A 24 -3.300 -8.277 3.965 1.00 0.00 O ATOM 291 CB ARG A 24 -3.677 -11.323 3.645 1.00 0.00 C ATOM 292 CG ARG A 24 -3.293 -12.770 3.909 1.00 0.00 C ATOM 293 CD ARG A 24 -4.485 -13.585 4.384 1.00 0.00 C ATOM 294 NE ARG A 24 -5.378 -13.940 3.284 1.00 0.00 N ATOM 295 CZ ARG A 24 -6.243 -14.948 3.336 1.00 0.00 C ATOM 296 NH1 ARG A 24 -6.331 -15.695 4.427 1.00 0.00 N ATOM 297 NH2 ARG A 24 -7.022 -15.208 2.294 1.00 0.00 N ATOM 0 H ARG A 24 -1.789 -10.062 5.219 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.031 -10.806 2.362 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -4.164 -10.918 4.532 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.408 -11.291 2.837 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -2.888 -13.212 2.999 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.503 -12.807 4.660 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.132 -14.493 4.872 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.038 -13.016 5.131 1.00 0.00 H new ATOM 0 HE ARG A 24 -5.336 -13.384 2.430 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -5.734 -15.497 5.230 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -6.996 -16.468 4.464 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -6.957 -14.634 1.453 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -7.686 -15.981 2.334 1.00 0.00 H new ATOM 311 N LYS A 25 -3.004 -8.610 1.760 1.00 0.00 N ATOM 312 CA LYS A 25 -3.444 -7.271 1.387 1.00 0.00 C ATOM 313 C LYS A 25 -4.553 -6.784 2.314 1.00 0.00 C ATOM 314 O LYS A 25 -4.475 -5.687 2.868 1.00 0.00 O ATOM 315 CB LYS A 25 -3.935 -7.259 -0.062 1.00 0.00 C ATOM 316 CG LYS A 25 -4.152 -5.862 -0.619 1.00 0.00 C ATOM 317 CD LYS A 25 -2.836 -5.198 -0.988 1.00 0.00 C ATOM 318 CE LYS A 25 -3.028 -4.142 -2.066 1.00 0.00 C ATOM 319 NZ LYS A 25 -3.327 -2.804 -1.485 1.00 0.00 N ATOM 0 H LYS A 25 -2.733 -9.199 0.973 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.593 -6.597 1.482 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.211 -7.782 -0.687 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.870 -7.815 -0.125 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.793 -5.916 -1.499 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.674 -5.252 0.119 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.398 -4.739 -0.102 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.132 -5.953 -1.338 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.128 -4.079 -2.677 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.842 -4.441 -2.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.518 -2.127 -2.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.161 -2.872 -0.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.511 -2.477 -0.929 1.00 0.00 H new ATOM 333 N ASP A 26 -5.583 -7.606 2.480 1.00 0.00 N ATOM 334 CA ASP A 26 -6.707 -7.260 3.343 1.00 0.00 C ATOM 335 C ASP A 26 -6.228 -6.519 4.587 1.00 0.00 C ATOM 336 O ASP A 26 -6.594 -5.365 4.812 1.00 0.00 O ATOM 337 CB ASP A 26 -7.473 -8.520 3.748 1.00 0.00 C ATOM 338 CG ASP A 26 -7.514 -9.554 2.640 1.00 0.00 C ATOM 339 OD1 ASP A 26 -8.363 -9.421 1.734 1.00 0.00 O ATOM 340 OD2 ASP A 26 -6.695 -10.497 2.679 1.00 0.00 O ATOM 0 H ASP A 26 -5.663 -8.517 2.028 1.00 0.00 H new ATOM 0 HA ASP A 26 -7.374 -6.603 2.785 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -7.007 -8.957 4.631 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -8.492 -8.249 4.026 1.00 0.00 H new ATOM 345 N GLN A 27 -5.410 -7.189 5.391 1.00 0.00 N ATOM 346 CA GLN A 27 -4.883 -6.594 6.614 1.00 0.00 C ATOM 347 C GLN A 27 -4.254 -5.234 6.329 1.00 0.00 C ATOM 348 O GLN A 27 -4.387 -4.299 7.120 1.00 0.00 O ATOM 349 CB GLN A 27 -3.851 -7.523 7.255 1.00 0.00 C ATOM 350 CG GLN A 27 -4.382 -8.919 7.538 1.00 0.00 C ATOM 351 CD GLN A 27 -5.762 -8.902 8.165 1.00 0.00 C ATOM 352 OE1 GLN A 27 -5.947 -8.398 9.273 1.00 0.00 O ATOM 353 NE2 GLN A 27 -6.740 -9.456 7.459 1.00 0.00 N ATOM 0 H GLN A 27 -5.097 -8.144 5.218 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.713 -6.453 7.307 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.985 -7.599 6.598 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -3.505 -7.079 8.188 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.417 -9.486 6.608 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.692 -9.439 8.202 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.542 -9.862 6.545 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.690 -9.475 7.831 1.00 0.00 H new ATOM 362 N LEU A 28 -3.568 -5.130 5.196 1.00 0.00 N ATOM 363 CA LEU A 28 -2.917 -3.884 4.807 1.00 0.00 C ATOM 364 C LEU A 28 -3.947 -2.790 4.546 1.00 0.00 C ATOM 365 O LEU A 28 -3.842 -1.684 5.077 1.00 0.00 O ATOM 366 CB LEU A 28 -2.060 -4.102 3.559 1.00 0.00 C ATOM 367 CG LEU A 28 -1.186 -2.922 3.131 1.00 0.00 C ATOM 368 CD1 LEU A 28 0.167 -2.983 3.821 1.00 0.00 C ATOM 369 CD2 LEU A 28 -1.015 -2.906 1.619 1.00 0.00 C ATOM 0 H LEU A 28 -3.448 -5.894 4.531 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.276 -3.565 5.629 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.414 -4.963 3.732 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.719 -4.360 2.730 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.683 -1.999 3.430 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.775 -2.136 3.504 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.027 -2.945 4.901 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.671 -3.912 3.553 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.390 -2.060 1.332 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.541 -3.833 1.297 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.991 -2.814 1.143 1.00 0.00 H new ATOM 381 N VAL A 29 -4.945 -3.107 3.727 1.00 0.00 N ATOM 382 CA VAL A 29 -5.997 -2.152 3.398 1.00 0.00 C ATOM 383 C VAL A 29 -6.498 -1.435 4.647 1.00 0.00 C ATOM 384 O VAL A 29 -6.555 -0.206 4.689 1.00 0.00 O ATOM 385 CB VAL A 29 -7.185 -2.843 2.704 1.00 0.00 C ATOM 386 CG1 VAL A 29 -8.290 -1.839 2.411 1.00 0.00 C ATOM 387 CG2 VAL A 29 -6.728 -3.533 1.428 1.00 0.00 C ATOM 0 H VAL A 29 -5.047 -4.018 3.279 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.561 -1.423 2.715 1.00 0.00 H new ATOM 0 HB VAL A 29 -7.585 -3.602 3.377 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -9.121 -2.346 1.920 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.636 -1.395 3.345 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -7.906 -1.056 1.758 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.580 -4.016 0.950 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -6.301 -2.795 0.748 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.974 -4.283 1.670 1.00 0.00 H new ATOM 397 N SER A 30 -6.861 -2.212 5.663 1.00 0.00 N ATOM 398 CA SER A 30 -7.361 -1.652 6.913 1.00 0.00 C ATOM 399 C SER A 30 -6.325 -0.728 7.547 1.00 0.00 C ATOM 400 O SER A 30 -6.666 0.164 8.325 1.00 0.00 O ATOM 401 CB SER A 30 -7.727 -2.772 7.888 1.00 0.00 C ATOM 402 OG SER A 30 -8.760 -2.365 8.769 1.00 0.00 O ATOM 0 H SER A 30 -6.818 -3.231 5.645 1.00 0.00 H new ATOM 0 HA SER A 30 -8.254 -1.069 6.690 1.00 0.00 H new ATOM 0 HB2 SER A 30 -8.046 -3.653 7.331 1.00 0.00 H new ATOM 0 HB3 SER A 30 -6.847 -3.060 8.463 1.00 0.00 H new ATOM 0 HG SER A 30 -8.976 -3.099 9.381 1.00 0.00 H new ATOM 408 N HIS A 31 -5.059 -0.948 7.209 1.00 0.00 N ATOM 409 CA HIS A 31 -3.972 -0.136 7.744 1.00 0.00 C ATOM 410 C HIS A 31 -3.808 1.150 6.939 1.00 0.00 C ATOM 411 O HIS A 31 -3.738 2.241 7.504 1.00 0.00 O ATOM 412 CB HIS A 31 -2.664 -0.927 7.736 1.00 0.00 C ATOM 413 CG HIS A 31 -1.490 -0.148 8.243 1.00 0.00 C ATOM 414 ND1 HIS A 31 -1.351 0.232 9.561 1.00 0.00 N ATOM 415 CD2 HIS A 31 -0.395 0.322 7.600 1.00 0.00 C ATOM 416 CE1 HIS A 31 -0.222 0.903 9.707 1.00 0.00 C ATOM 417 NE2 HIS A 31 0.377 0.971 8.532 1.00 0.00 N ATOM 0 H HIS A 31 -4.760 -1.682 6.567 1.00 0.00 H new ATOM 0 HA HIS A 31 -4.221 0.128 8.772 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.786 -1.822 8.346 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.457 -1.260 6.719 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.171 0.208 6.550 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.148 1.324 10.630 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.268 1.431 8.347 1.00 0.00 H new ATOM 425 N GLN A 32 -3.747 1.012 5.619 1.00 0.00 N ATOM 426 CA GLN A 32 -3.589 2.163 4.738 1.00 0.00 C ATOM 427 C GLN A 32 -4.794 3.094 4.837 1.00 0.00 C ATOM 428 O GLN A 32 -4.715 4.269 4.477 1.00 0.00 O ATOM 429 CB GLN A 32 -3.404 1.703 3.291 1.00 0.00 C ATOM 430 CG GLN A 32 -2.128 0.908 3.064 1.00 0.00 C ATOM 431 CD GLN A 32 -1.833 0.684 1.594 1.00 0.00 C ATOM 432 OE1 GLN A 32 -2.722 0.785 0.748 1.00 0.00 O ATOM 433 NE2 GLN A 32 -0.579 0.379 1.281 1.00 0.00 N ATOM 0 H GLN A 32 -3.805 0.115 5.136 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.702 2.711 5.054 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.259 1.093 3.000 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.399 2.576 2.639 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.291 1.434 3.523 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.212 -0.056 3.565 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.126 0.306 2.014 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.321 0.218 0.307 1.00 0.00 H new ATOM 442 N LYS A 33 -5.908 2.561 5.327 1.00 0.00 N ATOM 443 CA LYS A 33 -7.130 3.343 5.475 1.00 0.00 C ATOM 444 C LYS A 33 -6.887 4.573 6.344 1.00 0.00 C ATOM 445 O LYS A 33 -7.369 5.665 6.042 1.00 0.00 O ATOM 446 CB LYS A 33 -8.238 2.484 6.087 1.00 0.00 C ATOM 447 CG LYS A 33 -9.079 1.751 5.056 1.00 0.00 C ATOM 448 CD LYS A 33 -10.335 1.163 5.677 1.00 0.00 C ATOM 449 CE LYS A 33 -11.079 0.272 4.693 1.00 0.00 C ATOM 450 NZ LYS A 33 -12.269 -0.369 5.316 1.00 0.00 N ATOM 0 H LYS A 33 -5.990 1.590 5.629 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.441 3.675 4.485 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -7.790 1.755 6.763 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -8.888 3.119 6.689 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -9.355 2.438 4.256 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -8.489 0.954 4.603 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -10.068 0.586 6.562 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -10.990 1.969 6.007 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -11.394 0.864 3.833 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -10.405 -0.499 4.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -12.748 -0.968 4.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -11.967 -0.954 6.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -12.925 0.366 5.650 1.00 0.00 H new ATOM 464 N THR A 34 -6.134 4.389 7.425 1.00 0.00 N ATOM 465 CA THR A 34 -5.827 5.483 8.337 1.00 0.00 C ATOM 466 C THR A 34 -4.503 6.146 7.975 1.00 0.00 C ATOM 467 O THR A 34 -3.759 6.590 8.850 1.00 0.00 O ATOM 468 CB THR A 34 -5.761 4.995 9.797 1.00 0.00 C ATOM 469 OG1 THR A 34 -5.623 6.113 10.681 1.00 0.00 O ATOM 470 CG2 THR A 34 -4.595 4.038 9.996 1.00 0.00 C ATOM 0 H THR A 34 -5.726 3.492 7.689 1.00 0.00 H new ATOM 0 HA THR A 34 -6.633 6.211 8.240 1.00 0.00 H new ATOM 0 HB THR A 34 -6.687 4.466 10.022 1.00 0.00 H new ATOM 0 HG1 THR A 34 -4.896 6.690 10.367 1.00 0.00 H new ATOM 0 HG21 THR A 34 -4.569 3.707 11.034 1.00 0.00 H new ATOM 0 HG22 THR A 34 -4.718 3.174 9.343 1.00 0.00 H new ATOM 0 HG23 THR A 34 -3.662 4.546 9.754 1.00 0.00 H new ATOM 478 N HIS A 35 -4.214 6.211 6.679 1.00 0.00 N ATOM 479 CA HIS A 35 -2.979 6.822 6.200 1.00 0.00 C ATOM 480 C HIS A 35 -3.269 7.857 5.118 1.00 0.00 C ATOM 481 O HIS A 35 -4.362 7.888 4.551 1.00 0.00 O ATOM 482 CB HIS A 35 -2.033 5.751 5.658 1.00 0.00 C ATOM 483 CG HIS A 35 -1.108 5.189 6.693 1.00 0.00 C ATOM 484 ND1 HIS A 35 -0.097 5.922 7.277 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.047 3.956 7.250 1.00 0.00 C ATOM 486 CE1 HIS A 35 0.547 5.165 8.147 1.00 0.00 C ATOM 487 NE2 HIS A 35 -0.010 3.967 8.150 1.00 0.00 N ATOM 0 H HIS A 35 -4.818 5.848 5.942 1.00 0.00 H new ATOM 0 HA HIS A 35 -2.502 7.326 7.041 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.623 4.940 5.231 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.442 6.177 4.847 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.694 3.120 7.028 1.00 0.00 H new ATOM 0 HE1 HIS A 35 1.386 5.473 8.753 1.00 0.00 H new ATOM 0 HE2 HIS A 35 0.283 3.178 8.727 1.00 0.00 H new