USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=7 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 23:sc= -0.195 USER MOD Set 1.2: A 18 CYS SG : rot -57:sc= 0.187 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.44 K(o=-0.92,f=-4.3!) USER MOD Set 1.4: A 34 THR OG1 : rot -65:sc= 0.922 USER MOD Set 1.5: A 35 HIS : no HD1:sc= -0.397 X(o=-0.92,f=-0.99) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot -22:sc= 0.564 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -0.141 K(o=-0.14,f=-0.73) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.0864 K(o=-0.086,f=-0.83) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 130 N TYR A 13 3.344 -6.948 0.466 1.00 0.00 N ATOM 131 CA TYR A 13 2.500 -5.865 0.957 1.00 0.00 C ATOM 132 C TYR A 13 3.235 -5.034 2.005 1.00 0.00 C ATOM 133 O TYR A 13 3.402 -5.462 3.146 1.00 0.00 O ATOM 134 CB TYR A 13 1.207 -6.427 1.551 1.00 0.00 C ATOM 135 CG TYR A 13 0.558 -7.488 0.691 1.00 0.00 C ATOM 136 CD1 TYR A 13 -0.181 -7.143 -0.433 1.00 0.00 C ATOM 137 CD2 TYR A 13 0.684 -8.836 1.004 1.00 0.00 C ATOM 138 CE1 TYR A 13 -0.777 -8.109 -1.220 1.00 0.00 C ATOM 139 CE2 TYR A 13 0.093 -9.809 0.222 1.00 0.00 C ATOM 140 CZ TYR A 13 -0.637 -9.441 -0.889 1.00 0.00 C ATOM 141 OH TYR A 13 -1.228 -10.406 -1.672 1.00 0.00 O ATOM 0 HA TYR A 13 2.254 -5.219 0.114 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.421 -6.848 2.533 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.501 -5.610 1.701 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.292 -6.101 -0.696 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.254 -9.128 1.874 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.350 -7.823 -2.090 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.202 -10.852 0.479 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.032 -11.292 -1.302 1.00 0.00 H new ATOM 151 N GLU A 14 3.671 -3.843 1.607 1.00 0.00 N ATOM 152 CA GLU A 14 4.388 -2.952 2.511 1.00 0.00 C ATOM 153 C GLU A 14 3.764 -1.559 2.510 1.00 0.00 C ATOM 154 O GLU A 14 3.550 -0.962 1.454 1.00 0.00 O ATOM 155 CB GLU A 14 5.863 -2.862 2.111 1.00 0.00 C ATOM 156 CG GLU A 14 6.715 -2.083 3.099 1.00 0.00 C ATOM 157 CD GLU A 14 6.712 -0.592 2.822 1.00 0.00 C ATOM 158 OE1 GLU A 14 6.845 -0.206 1.642 1.00 0.00 O ATOM 159 OE2 GLU A 14 6.577 0.190 3.787 1.00 0.00 O ATOM 0 H GLU A 14 3.540 -3.473 0.665 1.00 0.00 H new ATOM 0 HA GLU A 14 4.316 -3.363 3.518 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.266 -3.870 2.012 1.00 0.00 H new ATOM 0 HB3 GLU A 14 5.937 -2.392 1.131 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.348 -2.262 4.110 1.00 0.00 H new ATOM 0 HG3 GLU A 14 7.739 -2.454 3.061 1.00 0.00 H new ATOM 166 N CYS A 15 3.473 -1.047 3.701 1.00 0.00 N ATOM 167 CA CYS A 15 2.872 0.274 3.840 1.00 0.00 C ATOM 168 C CYS A 15 3.938 1.364 3.788 1.00 0.00 C ATOM 169 O CYS A 15 4.258 1.985 4.802 1.00 0.00 O ATOM 170 CB CYS A 15 2.095 0.368 5.155 1.00 0.00 C ATOM 171 SG CYS A 15 1.017 1.831 5.278 1.00 0.00 S ATOM 0 H CYS A 15 3.644 -1.527 4.584 1.00 0.00 H new ATOM 0 HA CYS A 15 2.184 0.422 3.008 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.487 -0.529 5.270 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.804 0.381 5.983 1.00 0.00 H new ATOM 0 HG CYS A 15 0.735 2.264 4.085 1.00 0.00 H new ATOM 176 N CYS A 16 4.485 1.593 2.599 1.00 0.00 N ATOM 177 CA CYS A 16 5.515 2.607 2.412 1.00 0.00 C ATOM 178 C CYS A 16 5.216 3.846 3.251 1.00 0.00 C ATOM 179 O CYS A 16 6.126 4.482 3.783 1.00 0.00 O ATOM 180 CB CYS A 16 5.621 2.991 0.935 1.00 0.00 C ATOM 181 SG CYS A 16 4.126 3.789 0.265 1.00 0.00 S ATOM 0 H CYS A 16 4.231 1.089 1.749 1.00 0.00 H new ATOM 0 HA CYS A 16 6.466 2.188 2.740 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.468 3.664 0.806 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.834 2.095 0.352 1.00 0.00 H new ATOM 0 HG CYS A 16 3.102 3.482 1.004 1.00 0.00 H new ATOM 186 N GLU A 17 3.935 4.183 3.364 1.00 0.00 N ATOM 187 CA GLU A 17 3.517 5.346 4.137 1.00 0.00 C ATOM 188 C GLU A 17 4.314 5.452 5.435 1.00 0.00 C ATOM 189 O GLU A 17 5.044 6.420 5.651 1.00 0.00 O ATOM 190 CB GLU A 17 2.021 5.268 4.450 1.00 0.00 C ATOM 191 CG GLU A 17 1.134 5.494 3.237 1.00 0.00 C ATOM 192 CD GLU A 17 0.829 4.211 2.489 1.00 0.00 C ATOM 193 OE1 GLU A 17 0.038 3.395 3.007 1.00 0.00 O ATOM 194 OE2 GLU A 17 1.382 4.022 1.386 1.00 0.00 O ATOM 0 H GLU A 17 3.169 3.667 2.930 1.00 0.00 H new ATOM 0 HA GLU A 17 3.710 6.236 3.538 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.798 4.290 4.876 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.778 6.010 5.211 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.199 5.955 3.556 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.621 6.197 2.561 1.00 0.00 H new ATOM 201 N CYS A 18 4.168 4.450 6.295 1.00 0.00 N ATOM 202 CA CYS A 18 4.871 4.428 7.572 1.00 0.00 C ATOM 203 C CYS A 18 6.070 3.486 7.516 1.00 0.00 C ATOM 204 O CYS A 18 7.144 3.799 8.029 1.00 0.00 O ATOM 205 CB CYS A 18 3.923 3.999 8.693 1.00 0.00 C ATOM 206 SG CYS A 18 3.113 2.393 8.408 1.00 0.00 S ATOM 0 H CYS A 18 3.568 3.641 6.130 1.00 0.00 H new ATOM 0 HA CYS A 18 5.232 5.436 7.777 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.481 3.951 9.628 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.156 4.763 8.818 1.00 0.00 H new ATOM 0 HG CYS A 18 2.456 2.431 7.287 1.00 0.00 H new ATOM 211 N GLY A 19 5.879 2.329 6.889 1.00 0.00 N ATOM 212 CA GLY A 19 6.952 1.359 6.777 1.00 0.00 C ATOM 213 C GLY A 19 6.611 0.039 7.439 1.00 0.00 C ATOM 214 O GLY A 19 7.496 -0.676 7.910 1.00 0.00 O ATOM 0 H GLY A 19 5.000 2.046 6.456 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.174 1.187 5.724 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.855 1.767 7.231 1.00 0.00 H new ATOM 218 N LYS A 20 5.324 -0.287 7.477 1.00 0.00 N ATOM 219 CA LYS A 20 4.866 -1.530 8.086 1.00 0.00 C ATOM 220 C LYS A 20 4.712 -2.626 7.036 1.00 0.00 C ATOM 221 O LYS A 20 4.637 -2.347 5.839 1.00 0.00 O ATOM 222 CB LYS A 20 3.535 -1.309 8.807 1.00 0.00 C ATOM 223 CG LYS A 20 3.322 -2.238 9.989 1.00 0.00 C ATOM 224 CD LYS A 20 1.951 -2.040 10.615 1.00 0.00 C ATOM 225 CE LYS A 20 1.788 -2.874 11.876 1.00 0.00 C ATOM 226 NZ LYS A 20 1.416 -4.282 11.566 1.00 0.00 N ATOM 0 H LYS A 20 4.578 0.293 7.093 1.00 0.00 H new ATOM 0 HA LYS A 20 5.616 -1.848 8.810 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.486 -0.277 9.154 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.720 -1.446 8.097 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.428 -3.273 9.663 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.094 -2.059 10.737 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.808 -0.986 10.854 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.179 -2.312 9.895 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.719 -2.861 12.443 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.022 -2.427 12.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.314 -4.817 12.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.515 -4.297 11.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.159 -4.717 10.982 1.00 0.00 H new ATOM 240 N VAL A 21 4.663 -3.874 7.492 1.00 0.00 N ATOM 241 CA VAL A 21 4.515 -5.011 6.592 1.00 0.00 C ATOM 242 C VAL A 21 3.321 -5.873 6.988 1.00 0.00 C ATOM 243 O VAL A 21 2.916 -5.895 8.150 1.00 0.00 O ATOM 244 CB VAL A 21 5.783 -5.885 6.579 1.00 0.00 C ATOM 245 CG1 VAL A 21 5.745 -6.865 5.416 1.00 0.00 C ATOM 246 CG2 VAL A 21 7.029 -5.015 6.512 1.00 0.00 C ATOM 0 H VAL A 21 4.724 -4.123 8.479 1.00 0.00 H new ATOM 0 HA VAL A 21 4.352 -4.606 5.593 1.00 0.00 H new ATOM 0 HB VAL A 21 5.817 -6.458 7.505 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.649 -7.474 5.423 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.872 -7.511 5.513 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.686 -6.314 4.477 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.916 -5.649 6.504 1.00 0.00 H new ATOM 0 HG22 VAL A 21 7.004 -4.414 5.603 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.061 -4.358 7.381 1.00 0.00 H new ATOM 256 N PHE A 22 2.763 -6.584 6.013 1.00 0.00 N ATOM 257 CA PHE A 22 1.614 -7.448 6.259 1.00 0.00 C ATOM 258 C PHE A 22 1.736 -8.751 5.475 1.00 0.00 C ATOM 259 O PHE A 22 2.629 -8.905 4.641 1.00 0.00 O ATOM 260 CB PHE A 22 0.318 -6.730 5.879 1.00 0.00 C ATOM 261 CG PHE A 22 0.161 -5.388 6.536 1.00 0.00 C ATOM 262 CD1 PHE A 22 0.979 -4.328 6.182 1.00 0.00 C ATOM 263 CD2 PHE A 22 -0.806 -5.188 7.508 1.00 0.00 C ATOM 264 CE1 PHE A 22 0.837 -3.093 6.786 1.00 0.00 C ATOM 265 CE2 PHE A 22 -0.954 -3.955 8.115 1.00 0.00 C ATOM 266 CZ PHE A 22 -0.131 -2.906 7.753 1.00 0.00 C ATOM 0 H PHE A 22 3.088 -6.579 5.046 1.00 0.00 H new ATOM 0 HA PHE A 22 1.591 -7.685 7.323 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.287 -6.602 4.797 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.530 -7.360 6.150 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.737 -4.468 5.425 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.452 -6.005 7.795 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.482 -2.275 6.502 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.712 -3.812 8.871 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.244 -1.941 8.225 1.00 0.00 H new ATOM 276 N SER A 23 0.832 -9.686 5.748 1.00 0.00 N ATOM 277 CA SER A 23 0.840 -10.978 5.072 1.00 0.00 C ATOM 278 C SER A 23 -0.138 -10.984 3.901 1.00 0.00 C ATOM 279 O SER A 23 0.146 -11.547 2.843 1.00 0.00 O ATOM 280 CB SER A 23 0.483 -12.094 6.055 1.00 0.00 C ATOM 281 OG SER A 23 1.621 -12.508 6.791 1.00 0.00 O ATOM 0 H SER A 23 0.085 -9.573 6.433 1.00 0.00 H new ATOM 0 HA SER A 23 1.844 -11.152 4.685 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.290 -11.746 6.740 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.069 -12.943 5.511 1.00 0.00 H new ATOM 0 HG SER A 23 1.366 -13.221 7.414 1.00 0.00 H new ATOM 287 N ARG A 24 -1.291 -10.354 4.098 1.00 0.00 N ATOM 288 CA ARG A 24 -2.313 -10.287 3.060 1.00 0.00 C ATOM 289 C ARG A 24 -2.743 -8.844 2.812 1.00 0.00 C ATOM 290 O ARG A 24 -2.791 -8.032 3.736 1.00 0.00 O ATOM 291 CB ARG A 24 -3.526 -11.131 3.454 1.00 0.00 C ATOM 292 CG ARG A 24 -3.196 -12.595 3.700 1.00 0.00 C ATOM 293 CD ARG A 24 -4.337 -13.312 4.405 1.00 0.00 C ATOM 294 NE ARG A 24 -4.157 -14.761 4.402 1.00 0.00 N ATOM 295 CZ ARG A 24 -4.268 -15.513 3.313 1.00 0.00 C ATOM 296 NH1 ARG A 24 -4.557 -14.956 2.145 1.00 0.00 N ATOM 297 NH2 ARG A 24 -4.090 -16.826 3.390 1.00 0.00 N ATOM 0 H ARG A 24 -1.541 -9.882 4.967 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.886 -10.684 2.139 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -3.972 -10.712 4.356 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.276 -11.064 2.666 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -2.988 -13.087 2.750 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.291 -12.669 4.303 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.408 -12.958 5.433 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.279 -13.063 3.916 1.00 0.00 H new ATOM 0 HE ARG A 24 -3.934 -15.221 5.285 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -4.695 -13.947 2.081 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -4.642 -15.536 1.310 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -3.868 -17.259 4.286 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -4.176 -17.402 2.553 1.00 0.00 H new ATOM 311 N LYS A 25 -3.053 -8.532 1.559 1.00 0.00 N ATOM 312 CA LYS A 25 -3.480 -7.188 1.187 1.00 0.00 C ATOM 313 C LYS A 25 -4.592 -6.697 2.108 1.00 0.00 C ATOM 314 O LYS A 25 -4.527 -5.588 2.639 1.00 0.00 O ATOM 315 CB LYS A 25 -3.959 -7.166 -0.266 1.00 0.00 C ATOM 316 CG LYS A 25 -4.206 -5.767 -0.803 1.00 0.00 C ATOM 317 CD LYS A 25 -2.919 -5.119 -1.286 1.00 0.00 C ATOM 318 CE LYS A 25 -3.188 -3.791 -1.976 1.00 0.00 C ATOM 319 NZ LYS A 25 -2.044 -3.368 -2.831 1.00 0.00 N ATOM 0 H LYS A 25 -3.017 -9.192 0.782 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.625 -6.520 1.290 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.217 -7.661 -0.892 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.879 -7.744 -0.345 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.922 -5.813 -1.624 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.654 -5.151 -0.023 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.250 -4.962 -0.440 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.408 -5.791 -1.975 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.087 -3.875 -2.587 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.383 -3.025 -1.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.267 -2.459 -3.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.192 -3.263 -2.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.874 -4.087 -3.563 1.00 0.00 H new ATOM 333 N ASP A 26 -5.611 -7.529 2.293 1.00 0.00 N ATOM 334 CA ASP A 26 -6.737 -7.180 3.152 1.00 0.00 C ATOM 335 C ASP A 26 -6.256 -6.497 4.428 1.00 0.00 C ATOM 336 O ASP A 26 -6.748 -5.430 4.795 1.00 0.00 O ATOM 337 CB ASP A 26 -7.546 -8.430 3.502 1.00 0.00 C ATOM 338 CG ASP A 26 -6.667 -9.646 3.719 1.00 0.00 C ATOM 339 OD1 ASP A 26 -5.854 -9.628 4.667 1.00 0.00 O ATOM 340 OD2 ASP A 26 -6.792 -10.615 2.942 1.00 0.00 O ATOM 0 H ASP A 26 -5.681 -8.450 1.860 1.00 0.00 H new ATOM 0 HA ASP A 26 -7.375 -6.484 2.607 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -8.129 -8.241 4.403 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -8.255 -8.636 2.701 1.00 0.00 H new ATOM 345 N GLN A 27 -5.292 -7.119 5.099 1.00 0.00 N ATOM 346 CA GLN A 27 -4.746 -6.572 6.336 1.00 0.00 C ATOM 347 C GLN A 27 -4.071 -5.228 6.084 1.00 0.00 C ATOM 348 O GLN A 27 -4.023 -4.370 6.967 1.00 0.00 O ATOM 349 CB GLN A 27 -3.747 -7.550 6.954 1.00 0.00 C ATOM 350 CG GLN A 27 -4.340 -8.917 7.257 1.00 0.00 C ATOM 351 CD GLN A 27 -5.728 -8.829 7.861 1.00 0.00 C ATOM 352 OE1 GLN A 27 -5.970 -8.041 8.775 1.00 0.00 O ATOM 353 NE2 GLN A 27 -6.648 -9.641 7.353 1.00 0.00 N ATOM 0 H GLN A 27 -4.873 -8.002 4.807 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.571 -6.419 7.032 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.903 -7.672 6.275 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -3.355 -7.121 7.876 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.384 -9.502 6.338 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.682 -9.450 7.943 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.403 -10.279 6.595 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.599 -9.627 7.720 1.00 0.00 H new ATOM 362 N LEU A 28 -3.551 -5.050 4.875 1.00 0.00 N ATOM 363 CA LEU A 28 -2.877 -3.810 4.506 1.00 0.00 C ATOM 364 C LEU A 28 -3.888 -2.698 4.245 1.00 0.00 C ATOM 365 O LEU A 28 -3.712 -1.566 4.695 1.00 0.00 O ATOM 366 CB LEU A 28 -2.008 -4.027 3.266 1.00 0.00 C ATOM 367 CG LEU A 28 -1.146 -2.840 2.834 1.00 0.00 C ATOM 368 CD1 LEU A 28 0.214 -2.893 3.514 1.00 0.00 C ATOM 369 CD2 LEU A 28 -0.987 -2.819 1.321 1.00 0.00 C ATOM 0 H LEU A 28 -3.583 -5.749 4.133 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.241 -3.510 5.339 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.353 -4.878 3.451 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.658 -4.300 2.435 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.647 -1.921 3.139 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.814 -2.041 3.195 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.082 -2.859 4.595 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.722 -3.817 3.240 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.371 -1.968 1.032 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.508 -3.742 0.993 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.968 -2.733 0.853 1.00 0.00 H new ATOM 381 N VAL A 29 -4.949 -3.030 3.515 1.00 0.00 N ATOM 382 CA VAL A 29 -5.991 -2.060 3.197 1.00 0.00 C ATOM 383 C VAL A 29 -6.529 -1.397 4.459 1.00 0.00 C ATOM 384 O VAL A 29 -6.467 -0.176 4.606 1.00 0.00 O ATOM 385 CB VAL A 29 -7.158 -2.720 2.439 1.00 0.00 C ATOM 386 CG1 VAL A 29 -8.226 -1.691 2.102 1.00 0.00 C ATOM 387 CG2 VAL A 29 -6.654 -3.409 1.180 1.00 0.00 C ATOM 0 H VAL A 29 -5.109 -3.962 3.133 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.535 -1.303 2.560 1.00 0.00 H new ATOM 0 HB VAL A 29 -7.606 -3.476 3.084 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -9.042 -2.176 1.567 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.608 -1.248 3.022 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -7.794 -0.910 1.476 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.492 -3.870 0.657 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -6.179 -2.675 0.529 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.929 -4.177 1.451 1.00 0.00 H new ATOM 397 N SER A 30 -7.057 -2.209 5.369 1.00 0.00 N ATOM 398 CA SER A 30 -7.610 -1.701 6.619 1.00 0.00 C ATOM 399 C SER A 30 -6.644 -0.724 7.282 1.00 0.00 C ATOM 400 O SER A 30 -7.043 0.348 7.740 1.00 0.00 O ATOM 401 CB SER A 30 -7.919 -2.857 7.572 1.00 0.00 C ATOM 402 OG SER A 30 -8.223 -2.379 8.871 1.00 0.00 O ATOM 0 H SER A 30 -7.114 -3.222 5.264 1.00 0.00 H new ATOM 0 HA SER A 30 -8.535 -1.172 6.390 1.00 0.00 H new ATOM 0 HB2 SER A 30 -8.760 -3.435 7.188 1.00 0.00 H new ATOM 0 HB3 SER A 30 -7.064 -3.531 7.620 1.00 0.00 H new ATOM 0 HG SER A 30 -8.418 -3.137 9.461 1.00 0.00 H new ATOM 408 N HIS A 31 -5.370 -1.101 7.331 1.00 0.00 N ATOM 409 CA HIS A 31 -4.346 -0.259 7.938 1.00 0.00 C ATOM 410 C HIS A 31 -4.197 1.052 7.173 1.00 0.00 C ATOM 411 O HIS A 31 -4.433 2.130 7.719 1.00 0.00 O ATOM 412 CB HIS A 31 -3.006 -0.996 7.975 1.00 0.00 C ATOM 413 CG HIS A 31 -1.848 -0.115 8.328 1.00 0.00 C ATOM 414 ND1 HIS A 31 -1.708 0.487 9.561 1.00 0.00 N ATOM 415 CD2 HIS A 31 -0.770 0.264 7.602 1.00 0.00 C ATOM 416 CE1 HIS A 31 -0.595 1.199 9.577 1.00 0.00 C ATOM 417 NE2 HIS A 31 -0.007 1.080 8.400 1.00 0.00 N ATOM 0 H HIS A 31 -5.023 -1.984 6.957 1.00 0.00 H new ATOM 0 HA HIS A 31 -4.656 -0.031 8.958 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.068 -1.809 8.699 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.823 -1.450 7.001 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.551 -0.022 6.584 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.228 1.780 10.411 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.871 1.522 8.128 1.00 0.00 H new ATOM 425 N GLN A 32 -3.804 0.952 5.907 1.00 0.00 N ATOM 426 CA GLN A 32 -3.623 2.131 5.068 1.00 0.00 C ATOM 427 C GLN A 32 -4.659 3.200 5.401 1.00 0.00 C ATOM 428 O GLN A 32 -4.382 4.397 5.317 1.00 0.00 O ATOM 429 CB GLN A 32 -3.721 1.751 3.590 1.00 0.00 C ATOM 430 CG GLN A 32 -2.469 1.078 3.050 1.00 0.00 C ATOM 431 CD GLN A 32 -2.511 0.888 1.547 1.00 0.00 C ATOM 432 OE1 GLN A 32 -3.533 1.135 0.906 1.00 0.00 O ATOM 433 NE2 GLN A 32 -1.396 0.448 0.975 1.00 0.00 N ATOM 0 H GLN A 32 -3.605 0.067 5.440 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.631 2.538 5.266 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.571 1.083 3.451 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.922 2.649 3.005 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.597 1.677 3.312 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.346 0.108 3.532 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.572 0.256 1.545 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.364 0.302 -0.034 1.00 0.00 H new ATOM 442 N LYS A 33 -5.855 2.761 5.777 1.00 0.00 N ATOM 443 CA LYS A 33 -6.934 3.679 6.124 1.00 0.00 C ATOM 444 C LYS A 33 -6.423 4.808 7.012 1.00 0.00 C ATOM 445 O LYS A 33 -6.685 5.983 6.754 1.00 0.00 O ATOM 446 CB LYS A 33 -8.062 2.927 6.834 1.00 0.00 C ATOM 447 CG LYS A 33 -8.639 1.784 6.018 1.00 0.00 C ATOM 448 CD LYS A 33 -9.311 2.286 4.750 1.00 0.00 C ATOM 449 CE LYS A 33 -10.453 1.376 4.326 1.00 0.00 C ATOM 450 NZ LYS A 33 -11.261 1.974 3.228 1.00 0.00 N ATOM 0 H LYS A 33 -6.102 1.774 5.849 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.320 4.113 5.201 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -7.687 2.534 7.779 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -8.860 3.629 7.075 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -7.844 1.085 5.757 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -9.362 1.234 6.621 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -9.690 3.295 4.913 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -8.576 2.347 3.947 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -10.051 0.417 4.000 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -11.096 1.177 5.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -12.029 1.323 2.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -11.666 2.877 3.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -10.653 2.140 2.401 1.00 0.00 H new ATOM 464 N THR A 34 -5.691 4.445 8.061 1.00 0.00 N ATOM 465 CA THR A 34 -5.143 5.428 8.987 1.00 0.00 C ATOM 466 C THR A 34 -4.525 6.604 8.240 1.00 0.00 C ATOM 467 O THR A 34 -4.742 7.762 8.597 1.00 0.00 O ATOM 468 CB THR A 34 -4.076 4.801 9.906 1.00 0.00 C ATOM 469 OG1 THR A 34 -3.054 4.182 9.117 1.00 0.00 O ATOM 470 CG2 THR A 34 -4.700 3.771 10.835 1.00 0.00 C ATOM 0 H THR A 34 -5.464 3.477 8.290 1.00 0.00 H new ATOM 0 HA THR A 34 -5.974 5.784 9.596 1.00 0.00 H new ATOM 0 HB THR A 34 -3.637 5.594 10.511 1.00 0.00 H new ATOM 0 HG1 THR A 34 -3.436 3.430 8.618 1.00 0.00 H new ATOM 0 HG21 THR A 34 -3.928 3.342 11.474 1.00 0.00 H new ATOM 0 HG22 THR A 34 -5.458 4.251 11.454 1.00 0.00 H new ATOM 0 HG23 THR A 34 -5.162 2.980 10.244 1.00 0.00 H new ATOM 478 N HIS A 35 -3.755 6.299 7.200 1.00 0.00 N ATOM 479 CA HIS A 35 -3.106 7.333 6.401 1.00 0.00 C ATOM 480 C HIS A 35 -4.084 7.936 5.396 1.00 0.00 C ATOM 481 O HIS A 35 -4.144 7.511 4.242 1.00 0.00 O ATOM 482 CB HIS A 35 -1.895 6.755 5.668 1.00 0.00 C ATOM 483 CG HIS A 35 -0.990 5.950 6.548 1.00 0.00 C ATOM 484 ND1 HIS A 35 -0.064 6.519 7.397 1.00 0.00 N ATOM 485 CD2 HIS A 35 -0.874 4.611 6.711 1.00 0.00 C ATOM 486 CE1 HIS A 35 0.584 5.565 8.042 1.00 0.00 C ATOM 487 NE2 HIS A 35 0.111 4.398 7.644 1.00 0.00 N ATOM 0 H HIS A 35 -3.565 5.346 6.891 1.00 0.00 H new ATOM 0 HA HIS A 35 -2.771 8.122 7.074 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.243 6.127 4.848 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.325 7.572 5.225 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.449 3.852 6.202 1.00 0.00 H new ATOM 0 HE1 HIS A 35 1.367 5.714 8.771 1.00 0.00 H new ATOM 0 HE2 HIS A 35 0.426 3.486 7.976 1.00 0.00 H new