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 10:sc= -1.2 USER MOD Set 1.2: A 18 CYS SG : rot -58:sc= 0.225 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.54 K(o=-3.6,f=-7.3) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -1.1 K(o=-3.6,f=-5) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 47:sc= 0.00957 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+ 168:sc= 0 (180deg=-0.0606) USER MOD Single : A 27 GLN : amide:sc= -0.0895 X(o=-0.089,f=-0.48) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.212 K(o=-0.21,f=-2.1!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 130 N TYR A 13 3.513 -6.402 0.450 1.00 0.00 N ATOM 131 CA TYR A 13 2.644 -5.428 1.099 1.00 0.00 C ATOM 132 C TYR A 13 3.410 -4.633 2.153 1.00 0.00 C ATOM 133 O TYR A 13 3.463 -5.019 3.320 1.00 0.00 O ATOM 134 CB TYR A 13 1.448 -6.130 1.744 1.00 0.00 C ATOM 135 CG TYR A 13 0.886 -7.258 0.909 1.00 0.00 C ATOM 136 CD1 TYR A 13 0.323 -7.014 -0.337 1.00 0.00 C ATOM 137 CD2 TYR A 13 0.920 -8.570 1.366 1.00 0.00 C ATOM 138 CE1 TYR A 13 -0.192 -8.042 -1.102 1.00 0.00 C ATOM 139 CE2 TYR A 13 0.409 -9.605 0.607 1.00 0.00 C ATOM 140 CZ TYR A 13 -0.147 -9.335 -0.626 1.00 0.00 C ATOM 141 OH TYR A 13 -0.658 -10.362 -1.387 1.00 0.00 O ATOM 0 HA TYR A 13 2.283 -4.736 0.338 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.748 -6.523 2.715 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.662 -5.397 1.926 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.287 -6.003 -0.714 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.354 -8.784 2.332 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.628 -7.834 -2.068 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.445 -10.619 0.977 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.547 -11.210 -0.909 1.00 0.00 H new ATOM 151 N GLU A 14 4.001 -3.520 1.731 1.00 0.00 N ATOM 152 CA GLU A 14 4.764 -2.670 2.637 1.00 0.00 C ATOM 153 C GLU A 14 4.176 -1.262 2.688 1.00 0.00 C ATOM 154 O GLU A 14 4.393 -0.454 1.785 1.00 0.00 O ATOM 155 CB GLU A 14 6.229 -2.607 2.201 1.00 0.00 C ATOM 156 CG GLU A 14 7.118 -1.836 3.163 1.00 0.00 C ATOM 157 CD GLU A 14 8.552 -1.737 2.680 1.00 0.00 C ATOM 158 OE1 GLU A 14 8.764 -1.730 1.450 1.00 0.00 O ATOM 159 OE2 GLU A 14 9.462 -1.668 3.533 1.00 0.00 O ATOM 0 H GLU A 14 3.966 -3.186 0.768 1.00 0.00 H new ATOM 0 HA GLU A 14 4.708 -3.105 3.635 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.613 -3.622 2.099 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.287 -2.144 1.216 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.715 -0.833 3.300 1.00 0.00 H new ATOM 0 HG3 GLU A 14 7.100 -2.323 4.138 1.00 0.00 H new ATOM 166 N CYS A 15 3.430 -0.977 3.750 1.00 0.00 N ATOM 167 CA CYS A 15 2.809 0.331 3.919 1.00 0.00 C ATOM 168 C CYS A 15 3.786 1.448 3.563 1.00 0.00 C ATOM 169 O CYS A 15 4.738 1.713 4.298 1.00 0.00 O ATOM 170 CB CYS A 15 2.322 0.505 5.359 1.00 0.00 C ATOM 171 SG CYS A 15 1.253 1.959 5.612 1.00 0.00 S ATOM 0 H CYS A 15 3.241 -1.635 4.507 1.00 0.00 H new ATOM 0 HA CYS A 15 1.956 0.390 3.244 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.776 -0.390 5.657 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.187 0.585 6.017 1.00 0.00 H new ATOM 0 HG CYS A 15 0.933 2.468 4.459 1.00 0.00 H new ATOM 176 N CYS A 16 3.544 2.099 2.431 1.00 0.00 N ATOM 177 CA CYS A 16 4.402 3.187 1.975 1.00 0.00 C ATOM 178 C CYS A 16 3.966 4.515 2.587 1.00 0.00 C ATOM 179 O CYS A 16 4.011 5.556 1.932 1.00 0.00 O ATOM 180 CB CYS A 16 4.373 3.282 0.449 1.00 0.00 C ATOM 181 SG CYS A 16 5.475 2.099 -0.391 1.00 0.00 S ATOM 0 H CYS A 16 2.760 1.892 1.812 1.00 0.00 H new ATOM 0 HA CYS A 16 5.421 2.974 2.299 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.352 3.118 0.105 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.651 4.294 0.153 1.00 0.00 H new ATOM 0 HG CYS A 16 5.316 0.916 0.125 1.00 0.00 H new ATOM 186 N GLU A 17 3.545 4.471 3.847 1.00 0.00 N ATOM 187 CA GLU A 17 3.101 5.671 4.547 1.00 0.00 C ATOM 188 C GLU A 17 3.816 5.815 5.887 1.00 0.00 C ATOM 189 O GLU A 17 4.200 6.916 6.284 1.00 0.00 O ATOM 190 CB GLU A 17 1.587 5.629 4.766 1.00 0.00 C ATOM 191 CG GLU A 17 0.782 5.843 3.495 1.00 0.00 C ATOM 192 CD GLU A 17 0.710 7.302 3.088 1.00 0.00 C ATOM 193 OE1 GLU A 17 -0.055 8.057 3.725 1.00 0.00 O ATOM 194 OE2 GLU A 17 1.417 7.689 2.135 1.00 0.00 O ATOM 0 H GLU A 17 3.502 3.618 4.404 1.00 0.00 H new ATOM 0 HA GLU A 17 3.348 6.534 3.929 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.318 4.666 5.199 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.312 6.393 5.493 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.228 5.266 2.685 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.228 5.460 3.640 1.00 0.00 H new ATOM 201 N CYS A 18 3.992 4.696 6.581 1.00 0.00 N ATOM 202 CA CYS A 18 4.660 4.695 7.877 1.00 0.00 C ATOM 203 C CYS A 18 5.868 3.763 7.866 1.00 0.00 C ATOM 204 O CYS A 18 6.946 4.122 8.338 1.00 0.00 O ATOM 205 CB CYS A 18 3.684 4.271 8.976 1.00 0.00 C ATOM 206 SG CYS A 18 3.081 2.559 8.815 1.00 0.00 S ATOM 0 H CYS A 18 3.681 3.777 6.267 1.00 0.00 H new ATOM 0 HA CYS A 18 5.008 5.708 8.080 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.172 4.383 9.944 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.830 4.948 8.969 1.00 0.00 H new ATOM 0 HG CYS A 18 2.493 2.412 7.665 1.00 0.00 H new ATOM 211 N GLY A 19 5.679 2.564 7.323 1.00 0.00 N ATOM 212 CA GLY A 19 6.761 1.599 7.261 1.00 0.00 C ATOM 213 C GLY A 19 6.440 0.319 8.005 1.00 0.00 C ATOM 214 O GLY A 19 7.200 -0.113 8.871 1.00 0.00 O ATOM 0 H GLY A 19 4.796 2.244 6.925 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.976 1.365 6.218 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.664 2.043 7.681 1.00 0.00 H new ATOM 218 N LYS A 20 5.308 -0.291 7.668 1.00 0.00 N ATOM 219 CA LYS A 20 4.886 -1.530 8.310 1.00 0.00 C ATOM 220 C LYS A 20 4.465 -2.565 7.271 1.00 0.00 C ATOM 221 O LYS A 20 3.660 -2.278 6.385 1.00 0.00 O ATOM 222 CB LYS A 20 3.729 -1.261 9.275 1.00 0.00 C ATOM 223 CG LYS A 20 4.179 -0.797 10.649 1.00 0.00 C ATOM 224 CD LYS A 20 3.014 -0.723 11.622 1.00 0.00 C ATOM 225 CE LYS A 20 2.734 -2.075 12.259 1.00 0.00 C ATOM 226 NZ LYS A 20 1.558 -2.025 13.171 1.00 0.00 N ATOM 0 H LYS A 20 4.666 0.053 6.954 1.00 0.00 H new ATOM 0 HA LYS A 20 5.733 -1.926 8.870 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.074 -0.505 8.842 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.138 -2.171 9.383 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.934 -1.481 11.036 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.649 0.183 10.567 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.234 0.008 12.400 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.123 -0.374 11.099 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.557 -2.815 11.478 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.612 -2.403 12.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.400 -2.966 13.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.737 -1.338 13.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.715 -1.737 12.635 1.00 0.00 H new ATOM 240 N VAL A 21 5.013 -3.771 7.387 1.00 0.00 N ATOM 241 CA VAL A 21 4.692 -4.849 6.460 1.00 0.00 C ATOM 242 C VAL A 21 3.510 -5.671 6.961 1.00 0.00 C ATOM 243 O VAL A 21 3.181 -5.647 8.147 1.00 0.00 O ATOM 244 CB VAL A 21 5.898 -5.782 6.245 1.00 0.00 C ATOM 245 CG1 VAL A 21 5.574 -6.844 5.205 1.00 0.00 C ATOM 246 CG2 VAL A 21 7.125 -4.981 5.836 1.00 0.00 C ATOM 0 H VAL A 21 5.681 -4.025 8.114 1.00 0.00 H new ATOM 0 HA VAL A 21 4.430 -4.382 5.511 1.00 0.00 H new ATOM 0 HB VAL A 21 6.118 -6.285 7.187 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.438 -7.494 5.067 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.725 -7.437 5.543 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.327 -6.363 4.259 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.968 -5.656 5.688 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.919 -4.449 4.907 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.368 -4.263 6.619 1.00 0.00 H new ATOM 256 N PHE A 22 2.874 -6.400 6.050 1.00 0.00 N ATOM 257 CA PHE A 22 1.727 -7.231 6.399 1.00 0.00 C ATOM 258 C PHE A 22 1.807 -8.587 5.705 1.00 0.00 C ATOM 259 O PHE A 22 2.599 -8.779 4.782 1.00 0.00 O ATOM 260 CB PHE A 22 0.425 -6.525 6.016 1.00 0.00 C ATOM 261 CG PHE A 22 0.174 -5.265 6.794 1.00 0.00 C ATOM 262 CD1 PHE A 22 0.800 -4.081 6.440 1.00 0.00 C ATOM 263 CD2 PHE A 22 -0.687 -5.265 7.879 1.00 0.00 C ATOM 264 CE1 PHE A 22 0.571 -2.920 7.155 1.00 0.00 C ATOM 265 CE2 PHE A 22 -0.920 -4.107 8.597 1.00 0.00 C ATOM 266 CZ PHE A 22 -0.291 -2.933 8.234 1.00 0.00 C ATOM 0 H PHE A 22 3.133 -6.432 5.064 1.00 0.00 H new ATOM 0 HA PHE A 22 1.741 -7.393 7.477 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.450 -6.287 4.953 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.409 -7.210 6.170 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.474 -4.065 5.596 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.182 -6.180 8.167 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.066 -2.003 6.870 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.593 -4.121 9.441 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.473 -2.027 8.793 1.00 0.00 H new ATOM 276 N SER A 23 0.982 -9.526 6.158 1.00 0.00 N ATOM 277 CA SER A 23 0.962 -10.867 5.585 1.00 0.00 C ATOM 278 C SER A 23 0.090 -10.910 4.334 1.00 0.00 C ATOM 279 O SER A 23 0.512 -11.401 3.287 1.00 0.00 O ATOM 280 CB SER A 23 0.448 -11.876 6.613 1.00 0.00 C ATOM 281 OG SER A 23 0.978 -13.168 6.369 1.00 0.00 O ATOM 0 H SER A 23 0.319 -9.383 6.920 1.00 0.00 H new ATOM 0 HA SER A 23 1.982 -11.131 5.305 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.723 -11.550 7.616 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.641 -11.913 6.577 1.00 0.00 H new ATOM 0 HG SER A 23 0.636 -13.794 7.041 1.00 0.00 H new ATOM 287 N ARG A 24 -1.128 -10.391 4.451 1.00 0.00 N ATOM 288 CA ARG A 24 -2.060 -10.370 3.330 1.00 0.00 C ATOM 289 C ARG A 24 -2.502 -8.943 3.017 1.00 0.00 C ATOM 290 O ARG A 24 -2.822 -8.169 3.918 1.00 0.00 O ATOM 291 CB ARG A 24 -3.282 -11.237 3.640 1.00 0.00 C ATOM 292 CG ARG A 24 -2.933 -12.668 4.016 1.00 0.00 C ATOM 293 CD ARG A 24 -4.075 -13.342 4.760 1.00 0.00 C ATOM 294 NE ARG A 24 -5.161 -13.728 3.864 1.00 0.00 N ATOM 295 CZ ARG A 24 -5.086 -14.746 3.014 1.00 0.00 C ATOM 296 NH1 ARG A 24 -3.983 -15.477 2.946 1.00 0.00 N ATOM 297 NH2 ARG A 24 -6.118 -15.035 2.230 1.00 0.00 N ATOM 0 H ARG A 24 -1.492 -9.980 5.310 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.548 -10.773 2.456 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -3.842 -10.782 4.457 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -3.939 -11.249 2.770 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -2.699 -13.235 3.115 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.038 -12.674 4.638 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -3.700 -14.226 5.276 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -4.459 -12.666 5.524 1.00 0.00 H new ATOM 0 HE ARG A 24 -6.025 -13.186 3.892 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -3.189 -15.259 3.547 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -3.928 -16.258 2.292 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -6.969 -14.475 2.280 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -6.060 -15.817 1.578 1.00 0.00 H new ATOM 311 N LYS A 25 -2.517 -8.603 1.733 1.00 0.00 N ATOM 312 CA LYS A 25 -2.920 -7.271 1.299 1.00 0.00 C ATOM 313 C LYS A 25 -4.070 -6.745 2.152 1.00 0.00 C ATOM 314 O LYS A 25 -4.004 -5.636 2.683 1.00 0.00 O ATOM 315 CB LYS A 25 -3.334 -7.295 -0.175 1.00 0.00 C ATOM 316 CG LYS A 25 -3.993 -6.009 -0.643 1.00 0.00 C ATOM 317 CD LYS A 25 -3.039 -4.830 -0.553 1.00 0.00 C ATOM 318 CE LYS A 25 -2.246 -4.654 -1.839 1.00 0.00 C ATOM 319 NZ LYS A 25 -3.080 -4.078 -2.930 1.00 0.00 N ATOM 0 H LYS A 25 -2.255 -9.232 0.974 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.067 -6.604 1.420 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -2.453 -7.486 -0.788 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.021 -8.125 -0.337 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.332 -6.126 -1.672 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.877 -5.810 -0.037 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -3.602 -3.920 -0.344 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.353 -4.979 0.281 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.392 -4.003 -1.653 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.849 -5.618 -2.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.467 -3.785 -3.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.756 -4.794 -3.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.600 -3.252 -2.570 1.00 0.00 H new ATOM 333 N ASP A 26 -5.120 -7.548 2.280 1.00 0.00 N ATOM 334 CA ASP A 26 -6.283 -7.164 3.072 1.00 0.00 C ATOM 335 C ASP A 26 -5.862 -6.386 4.315 1.00 0.00 C ATOM 336 O ASP A 26 -6.270 -5.241 4.508 1.00 0.00 O ATOM 337 CB ASP A 26 -7.082 -8.403 3.477 1.00 0.00 C ATOM 338 CG ASP A 26 -8.430 -8.053 4.077 1.00 0.00 C ATOM 339 OD1 ASP A 26 -8.455 -7.471 5.182 1.00 0.00 O ATOM 340 OD2 ASP A 26 -9.460 -8.360 3.440 1.00 0.00 O ATOM 0 H ASP A 26 -5.190 -8.468 1.846 1.00 0.00 H new ATOM 0 HA ASP A 26 -6.913 -6.520 2.459 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -7.230 -9.038 2.603 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -6.506 -8.983 4.198 1.00 0.00 H new ATOM 345 N GLN A 27 -5.046 -7.016 5.153 1.00 0.00 N ATOM 346 CA GLN A 27 -4.572 -6.383 6.378 1.00 0.00 C ATOM 347 C GLN A 27 -3.953 -5.021 6.082 1.00 0.00 C ATOM 348 O GLN A 27 -4.073 -4.087 6.876 1.00 0.00 O ATOM 349 CB GLN A 27 -3.550 -7.280 7.078 1.00 0.00 C ATOM 350 CG GLN A 27 -3.997 -8.727 7.207 1.00 0.00 C ATOM 351 CD GLN A 27 -3.419 -9.410 8.431 1.00 0.00 C ATOM 352 OE1 GLN A 27 -3.424 -8.850 9.528 1.00 0.00 O ATOM 353 NE2 GLN A 27 -2.918 -10.626 8.250 1.00 0.00 N ATOM 0 H GLN A 27 -4.699 -7.964 5.006 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.428 -6.237 7.037 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.611 -7.247 6.525 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -3.349 -6.881 8.072 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.085 -8.764 7.255 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.698 -9.276 6.314 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.935 -11.052 7.323 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.516 -11.135 9.038 1.00 0.00 H new ATOM 362 N LEU A 28 -3.291 -4.914 4.935 1.00 0.00 N ATOM 363 CA LEU A 28 -2.653 -3.665 4.534 1.00 0.00 C ATOM 364 C LEU A 28 -3.695 -2.610 4.179 1.00 0.00 C ATOM 365 O LEU A 28 -3.588 -1.454 4.587 1.00 0.00 O ATOM 366 CB LEU A 28 -1.725 -3.904 3.342 1.00 0.00 C ATOM 367 CG LEU A 28 -0.835 -2.728 2.937 1.00 0.00 C ATOM 368 CD1 LEU A 28 0.489 -2.779 3.685 1.00 0.00 C ATOM 369 CD2 LEU A 28 -0.601 -2.728 1.434 1.00 0.00 C ATOM 0 H LEU A 28 -3.182 -5.677 4.267 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.066 -3.299 5.376 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.085 -4.756 3.571 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.335 -4.185 2.483 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.345 -1.802 3.204 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.109 -1.935 3.384 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.303 -2.729 4.758 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.004 -3.710 3.449 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.034 -1.884 1.165 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.113 -3.658 1.142 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.557 -2.642 0.917 1.00 0.00 H new ATOM 381 N VAL A 29 -4.705 -3.017 3.417 1.00 0.00 N ATOM 382 CA VAL A 29 -5.770 -2.107 3.009 1.00 0.00 C ATOM 383 C VAL A 29 -6.446 -1.474 4.220 1.00 0.00 C ATOM 384 O VAL A 29 -6.606 -0.256 4.288 1.00 0.00 O ATOM 385 CB VAL A 29 -6.833 -2.832 2.162 1.00 0.00 C ATOM 386 CG1 VAL A 29 -7.972 -1.887 1.813 1.00 0.00 C ATOM 387 CG2 VAL A 29 -6.206 -3.412 0.903 1.00 0.00 C ATOM 0 H VAL A 29 -4.809 -3.970 3.070 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.306 -1.326 2.406 1.00 0.00 H new ATOM 0 HB VAL A 29 -7.242 -3.655 2.749 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -8.713 -2.416 1.215 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.437 -1.524 2.729 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -7.583 -1.042 1.245 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -6.971 -3.921 0.317 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.769 -2.608 0.310 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.428 -4.123 1.179 1.00 0.00 H new ATOM 397 N SER A 30 -6.840 -2.311 5.175 1.00 0.00 N ATOM 398 CA SER A 30 -7.502 -1.833 6.383 1.00 0.00 C ATOM 399 C SER A 30 -6.594 -0.888 7.163 1.00 0.00 C ATOM 400 O SER A 30 -7.065 0.025 7.842 1.00 0.00 O ATOM 401 CB SER A 30 -7.909 -3.014 7.268 1.00 0.00 C ATOM 402 OG SER A 30 -8.474 -2.566 8.488 1.00 0.00 O ATOM 0 H SER A 30 -6.712 -3.322 5.135 1.00 0.00 H new ATOM 0 HA SER A 30 -8.396 -1.286 6.085 1.00 0.00 H new ATOM 0 HB2 SER A 30 -8.628 -3.639 6.738 1.00 0.00 H new ATOM 0 HB3 SER A 30 -7.038 -3.636 7.474 1.00 0.00 H new ATOM 0 HG SER A 30 -8.727 -3.339 9.035 1.00 0.00 H new ATOM 408 N HIS A 31 -5.288 -1.114 7.061 1.00 0.00 N ATOM 409 CA HIS A 31 -4.312 -0.282 7.756 1.00 0.00 C ATOM 410 C HIS A 31 -4.149 1.064 7.058 1.00 0.00 C ATOM 411 O HIS A 31 -4.505 2.106 7.609 1.00 0.00 O ATOM 412 CB HIS A 31 -2.962 -0.997 7.831 1.00 0.00 C ATOM 413 CG HIS A 31 -1.843 -0.119 8.299 1.00 0.00 C ATOM 414 ND1 HIS A 31 -1.822 0.472 9.545 1.00 0.00 N ATOM 415 CD2 HIS A 31 -0.703 0.267 7.681 1.00 0.00 C ATOM 416 CE1 HIS A 31 -0.717 1.185 9.672 1.00 0.00 C ATOM 417 NE2 HIS A 31 -0.020 1.077 8.555 1.00 0.00 N ATOM 0 H HIS A 31 -4.881 -1.866 6.504 1.00 0.00 H new ATOM 0 HA HIS A 31 -4.678 -0.105 8.767 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.049 -1.850 8.504 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.715 -1.392 6.846 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.389 -0.010 6.686 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.432 1.759 10.541 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.879 1.523 8.371 1.00 0.00 H new ATOM 425 N GLN A 32 -3.610 1.034 5.844 1.00 0.00 N ATOM 426 CA GLN A 32 -3.400 2.253 5.072 1.00 0.00 C ATOM 427 C GLN A 32 -4.535 3.245 5.300 1.00 0.00 C ATOM 428 O GLN A 32 -4.338 4.459 5.229 1.00 0.00 O ATOM 429 CB GLN A 32 -3.286 1.925 3.582 1.00 0.00 C ATOM 430 CG GLN A 32 -1.953 1.305 3.196 1.00 0.00 C ATOM 431 CD GLN A 32 -1.625 1.492 1.728 1.00 0.00 C ATOM 432 OE1 GLN A 32 -2.226 2.323 1.047 1.00 0.00 O ATOM 433 NE2 GLN A 32 -0.667 0.719 1.231 1.00 0.00 N ATOM 0 H GLN A 32 -3.311 0.180 5.374 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.470 2.710 5.409 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.089 1.241 3.307 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.433 2.838 3.005 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.162 1.749 3.800 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.972 0.240 3.427 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.194 0.043 1.831 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.404 0.801 0.249 1.00 0.00 H new ATOM 442 N LYS A 33 -5.725 2.722 5.576 1.00 0.00 N ATOM 443 CA LYS A 33 -6.893 3.560 5.816 1.00 0.00 C ATOM 444 C LYS A 33 -6.556 4.703 6.769 1.00 0.00 C ATOM 445 O LYS A 33 -6.808 5.870 6.469 1.00 0.00 O ATOM 446 CB LYS A 33 -8.038 2.723 6.392 1.00 0.00 C ATOM 447 CG LYS A 33 -8.769 1.894 5.350 1.00 0.00 C ATOM 448 CD LYS A 33 -10.226 1.685 5.725 1.00 0.00 C ATOM 449 CE LYS A 33 -10.412 0.429 6.562 1.00 0.00 C ATOM 450 NZ LYS A 33 -11.782 0.343 7.138 1.00 0.00 N ATOM 0 H LYS A 33 -5.906 1.720 5.639 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.206 3.985 4.862 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -7.641 2.059 7.160 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -8.751 3.386 6.882 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -8.709 2.391 4.382 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -8.278 0.927 5.243 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -10.587 2.550 6.281 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -10.829 1.613 4.820 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -10.222 -0.449 5.945 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -9.678 0.418 7.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -11.868 -0.527 7.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -11.955 1.168 7.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -12.482 0.328 6.369 1.00 0.00 H new ATOM 464 N THR A 34 -5.985 4.359 7.919 1.00 0.00 N ATOM 465 CA THR A 34 -5.613 5.356 8.916 1.00 0.00 C ATOM 466 C THR A 34 -4.717 6.430 8.311 1.00 0.00 C ATOM 467 O THR A 34 -4.648 7.551 8.816 1.00 0.00 O ATOM 468 CB THR A 34 -4.886 4.711 10.111 1.00 0.00 C ATOM 469 OG1 THR A 34 -4.820 5.637 11.202 1.00 0.00 O ATOM 470 CG2 THR A 34 -3.481 4.278 9.721 1.00 0.00 C ATOM 0 H THR A 34 -5.770 3.398 8.183 1.00 0.00 H new ATOM 0 HA THR A 34 -6.538 5.813 9.267 1.00 0.00 H new ATOM 0 HB THR A 34 -5.449 3.829 10.417 1.00 0.00 H new ATOM 0 HG1 THR A 34 -4.358 5.219 11.958 1.00 0.00 H new ATOM 0 HG21 THR A 34 -2.988 3.826 10.581 1.00 0.00 H new ATOM 0 HG22 THR A 34 -3.536 3.551 8.911 1.00 0.00 H new ATOM 0 HG23 THR A 34 -2.911 5.147 9.391 1.00 0.00 H new ATOM 478 N HIS A 35 -4.033 6.082 7.226 1.00 0.00 N ATOM 479 CA HIS A 35 -3.141 7.019 6.551 1.00 0.00 C ATOM 480 C HIS A 35 -3.883 7.783 5.458 1.00 0.00 C ATOM 481 O HIS A 35 -4.937 7.352 4.991 1.00 0.00 O ATOM 482 CB HIS A 35 -1.948 6.277 5.949 1.00 0.00 C ATOM 483 CG HIS A 35 -1.115 5.558 6.966 1.00 0.00 C ATOM 484 ND1 HIS A 35 -0.681 6.146 8.135 1.00 0.00 N ATOM 485 CD2 HIS A 35 -0.639 4.291 6.984 1.00 0.00 C ATOM 486 CE1 HIS A 35 0.027 5.272 8.828 1.00 0.00 C ATOM 487 NE2 HIS A 35 0.068 4.139 8.152 1.00 0.00 N ATOM 0 H HIS A 35 -4.079 5.159 6.795 1.00 0.00 H new ATOM 0 HA HIS A 35 -2.779 7.734 7.290 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.311 5.558 5.214 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.320 6.989 5.414 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.787 3.540 6.222 1.00 0.00 H new ATOM 0 HE1 HIS A 35 0.493 5.454 9.785 1.00 0.00 H new ATOM 0 HE2 HIS A 35 0.547 3.289 8.449 1.00 0.00 H new